WebMO Job Summary

122266: C10H9O2N N-Phenylsuccinimide C2, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C10H9NO2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -591.893612678 Hartree
Dipole Moment 1.4241 Debye
Server class (123035)
CPU time 307.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.6182792 0.05397998371
b 0.6068812 0.02024337784
c 0.4795869 0.01599729704

Partial Charges

Atom Symbol Charge
1 C -0.308870  
2 C 0.342168  
3 N 0.033186  
4 C 0.060970  
5 C 0.081294  
6 C -0.206871  
7 C -0.052530  
8 C -0.206871  
9 C 0.081294  
10 H 0.103388  
11 H 0.087993  
12 H 0.087088  
13 H 0.087993  
14 H 0.103388  
15 C 0.342168  
16 C -0.308870  
17 H 0.141526  
18 H 0.138254  
19 O -0.443240  
20 O -0.443240  
21 H 0.138254  
22 H 0.141526  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.12366
2 - 2 - -19.12365
3 - 2 - -14.38483
4 - 2 - -10.30284
5 - 2 - -10.30283
6 - 2 - -10.2291
7 - 2 - -10.2065
8 - 2 - -10.20626
9 - 2 - -10.18616
10 - 2 - -10.18614
11 - 2 - -10.18381
12 - 2 - -10.18364
13 - 2 - -10.18269
14 - 2 - -1.08613
15 - 2 - -1.06739
16 - 2 - -0.97691
17 - 2 - -0.87476
18 - 2 - -0.82766
19 - 2 - -0.76303
20 - 2 - -0.75512
21 - 2 - -0.70929
22 - 2 - -0.64854
23 - 2 - -0.64391
24 - 2 - -0.61317
25 - 2 - -0.57489
26 - 2 - -0.52068
27 - 2 - -0.51767
28 - 2 - -0.49792
29 - 2 - -0.48086
30 - 2 - -0.46879
31 - 2 - -0.46747
32 - 2 - -0.4457
33 - 2 - -0.43888
34 - 2 - -0.43582
35 - 2 - -0.43101
36 - 2 - -0.42402
37 - 2 - -0.42342
38 - 2 - -0.38273
39 - 2 - -0.37691
40 - 2 - -0.36467
41 - 2 - -0.36319
42 - 2 - -0.31328
43 - 2 - -0.30202
44 - 2 - -0.27585
45 - 2 - -0.2661
46 - 2 - -0.2569
47 - 0 - -0.03554
48 - 0 - -0.0349
49 - 0 - -0.0236
50 - 0 - -0.00613
51 - 0 - 0.00552
52 - 0 - 0.00776
53 - 0 - 0.02044
54 - 0 - 0.0255
55 - 0 - 0.02746
56 - 0 - 0.03521
57 - 0 - 0.04301
58 - 0 - 0.05362
59 - 0 - 0.05667
60 - 0 - 0.05753
61 - 0 - 0.06617
62 - 0 - 0.07211
63 - 0 - 0.08199
64 - 0 - 0.08396
65 - 0 - 0.09115
66 - 0 - 0.09646
67 - 0 - 0.10704
68 - 0 - 0.10918
69 - 0 - 0.11936
70 - 0 - 0.12465
71 - 0 - 0.12605
72 - 0 - 0.1303
73 - 0 - 0.13468
74 - 0 - 0.14124
75 - 0 - 0.14901
76 - 0 - 0.15655
77 - 0 - 0.15811
78 - 0 - 0.15847
79 - 0 - 0.1618
80 - 0 - 0.16985
81 - 0 - 0.17635
82 - 0 - 0.17667
83 - 0 - 0.18358
84 - 0 - 0.18549
85 - 0 - 0.18934
86 - 0 - 0.19997
87 - 0 - 0.20463
88 - 0 - 0.20569
89 - 0 - 0.21227
90 - 0 - 0.21384
91 - 0 - 0.22253
92 - 0 - 0.22493
93 - 0 - 0.23008
94 - 0 - 0.23182
95 - 0 - 0.23836
96 - 0 - 0.2387
97 - 0 - 0.24797
98 - 0 - 0.24915
99 - 0 - 0.25025
100 - 0 - 0.25444
101 - 0 - 0.25461
102 - 0 - 0.25997
103 - 0 - 0.27065
104 - 0 - 0.2797
105 - 0 - 0.283
106 - 0 - 0.28413
107 - 0 - 0.30552
108 - 0 - 0.30802
109 - 0 - 0.31361
110 - 0 - 0.31556
111 - 0 - 0.31837
112 - 0 - 0.33327
113 - 0 - 0.33581
114 - 0 - 0.3415
115 - 0 - 0.34798
116 - 0 - 0.3494
117 - 0 - 0.35925
118 - 0 - 0.37096
119 - 0 - 0.37523
120 - 0 - 0.37868
121 - 0 - 0.39442
122 - 0 - 0.42243
123 - 0 - 0.43876
124 - 0 - 0.44313
125 - 0 - 0.44593
126 - 0 - 0.47908
127 - 0 - 0.48694
128 - 0 - 0.48736
129 - 0 - 0.50426
130 - 0 - 0.5077
131 - 0 - 0.51519
132 - 0 - 0.52068
133 - 0 - 0.52236
134 - 0 - 0.53659
135 - 0 - 0.54059
136 - 0 - 0.54972
137 - 0 - 0.55105
138 - 0 - 0.56339
139 - 0 - 0.56646
140 - 0 - 0.5784
141 - 0 - 0.58667
142 - 0 - 0.60699
143 - 0 - 0.61129
144 - 0 - 0.61162
145 - 0 - 0.62606
146 - 0 - 0.62675
147 - 0 - 0.63062
148 - 0 - 0.64125
149 - 0 - 0.64616
150 - 0 - 0.65294
151 - 0 - 0.65353
152 - 0 - 0.66609
153 - 0 - 0.6801
154 - 0 - 0.68772
155 - 0 - 0.69101
156 - 0 - 0.69578
157 - 0 - 0.70925
158 - 0 - 0.7153
159 - 0 - 0.7279
160 - 0 - 0.7448
161 - 0 - 0.74699
162 - 0 - 0.75696
163 - 0 - 0.76886
164 - 0 - 0.77908
165 - 0 - 0.78702
166 - 0 - 0.7901
167 - 0 - 0.80242
168 - 0 - 0.8033
169 - 0 - 0.80864
170 - 0 - 0.82817
171 - 0 - 0.82852
172 - 0 - 0.84195
173 - 0 - 0.84946
174 - 0 - 0.85093
175 - 0 - 0.85863
176 - 0 - 0.8635
177 - 0 - 0.88105
178 - 0 - 0.89439
179 - 0 - 0.89558
180 - 0 - 0.92693
181 - 0 - 0.94155
182 - 0 - 0.97185
183 - 0 - 0.996
184 - 0 - 1.00654
185 - 0 - 1.01878
186 - 0 - 1.0351
187 - 0 - 1.06858
188 - 0 - 1.07076
189 - 0 - 1.07588
190 - 0 - 1.09562
191 - 0 - 1.09907
192 - 0 - 1.10726
193 - 0 - 1.13046
194 - 0 - 1.13818
195 - 0 - 1.151
196 - 0 - 1.15761
197 - 0 - 1.16608
198 - 0 - 1.178
199 - 0 - 1.1895
200 - 0 - 1.19428
201 - 0 - 1.19821
202 - 0 - 1.21501
203 - 0 - 1.23985
204 - 0 - 1.24101
205 - 0 - 1.25312
206 - 0 - 1.25705
207 - 0 - 1.26273
208 - 0 - 1.29472
209 - 0 - 1.29605
210 - 0 - 1.30149
211 - 0 - 1.31125
212 - 0 - 1.32118
213 - 0 - 1.33356
214 - 0 - 1.33915
215 - 0 - 1.34309
216 - 0 - 1.34814
217 - 0 - 1.3817
218 - 0 - 1.38296
219 - 0 - 1.41599
220 - 0 - 1.44567
221 - 0 - 1.44799
222 - 0 - 1.48319
223 - 0 - 1.48634
224 - 0 - 1.49092
225 - 0 - 1.51002
226 - 0 - 1.52625
227 - 0 - 1.54748
228 - 0 - 1.56646
229 - 0 - 1.56845
230 - 0 - 1.58485
231 - 0 - 1.61682
232 - 0 - 1.62455
233 - 0 - 1.63366
234 - 0 - 1.66785
235 - 0 - 1.6739
236 - 0 - 1.71176
237 - 0 - 1.7202
238 - 0 - 1.74588
239 - 0 - 1.76633
240 - 0 - 1.76662
241 - 0 - 1.77771
242 - 0 - 1.78161
243 - 0 - 1.84446
244 - 0 - 1.85897
245 - 0 - 1.86513
246 - 0 - 1.86524
247 - 0 - 1.89701
248 - 0 - 1.92721
249 - 0 - 1.93031
250 - 0 - 1.94757
251 - 0 - 2.00657
252 - 0 - 2.01913
253 - 0 - 2.05039
254 - 0 - 2.06785
255 - 0 - 2.09284
256 - 0 - 2.12539
257 - 0 - 2.16545
258 - 0 - 2.2
259 - 0 - 2.23189
260 - 0 - 2.24392
261 - 0 - 2.26061
262 - 0 - 2.28562
263 - 0 - 2.3142
264 - 0 - 2.33521
265 - 0 - 2.34099
266 - 0 - 2.3708
267 - 0 - 2.39057
268 - 0 - 2.49089
269 - 0 - 2.52625
270 - 0 - 2.54427
271 - 0 - 2.5801
272 - 0 - 2.61017
273 - 0 - 2.61173
274 - 0 - 2.62024
275 - 0 - 2.65962
276 - 0 - 2.66561
277 - 0 - 2.67077
278 - 0 - 2.67482
279 - 0 - 2.6771
280 - 0 - 2.74019
281 - 0 - 2.7447
282 - 0 - 2.77222
283 - 0 - 2.77739
284 - 0 - 2.81671
285 - 0 - 2.8287
286 - 0 - 2.84077
287 - 0 - 2.843
288 - 0 - 2.84821
289 - 0 - 2.88438
290 - 0 - 2.90115
291 - 0 - 2.90768
292 - 0 - 2.92059
293 - 0 - 2.9276
294 - 0 - 2.97358
295 - 0 - 2.98177
296 - 0 - 3.05115
297 - 0 - 3.09144
298 - 0 - 3.10147
299 - 0 - 3.11651
300 - 0 - 3.11809
301 - 0 - 3.1659
302 - 0 - 3.1681
303 - 0 - 3.20519
304 - 0 - 3.21374
305 - 0 - 3.21995
306 - 0 - 3.2709
307 - 0 - 3.27753
308 - 0 - 3.29316
309 - 0 - 3.29899
310 - 0 - 3.29998
311 - 0 - 3.30432
312 - 0 - 3.31287
313 - 0 - 3.32716
314 - 0 - 3.35996
315 - 0 - 3.36009
316 - 0 - 3.39481
317 - 0 - 3.40012
318 - 0 - 3.41391
319 - 0 - 3.42518
320 - 0 - 3.45116
321 - 0 - 3.45443
322 - 0 - 3.46712
323 - 0 - 3.50562
324 - 0 - 3.51692
325 - 0 - 3.52628
326 - 0 - 3.55423
327 - 0 - 3.55628
328 - 0 - 3.56206
329 - 0 - 3.56988
330 - 0 - 3.57715
331 - 0 - 3.58622
332 - 0 - 3.60388
333 - 0 - 3.61598
334 - 0 - 3.63042
335 - 0 - 3.63926
336 - 0 - 3.65815
337 - 0 - 3.67197
338 - 0 - 3.67222
339 - 0 - 3.69351
340 - 0 - 3.73429
341 - 0 - 3.74999
342 - 0 - 3.75368
343 - 0 - 3.76825
344 - 0 - 3.78225
345 - 0 - 3.78363
346 - 0 - 3.79429
347 - 0 - 3.84848
348 - 0 - 3.86425
349 - 0 - 3.89088
350 - 0 - 3.89852
351 - 0 - 3.94868
352 - 0 - 3.95277
353 - 0 - 3.96104
354 - 0 - 3.9768
355 - 0 - 3.99984
356 - 0 - 4.1276
357 - 0 - 4.13787
358 - 0 - 4.16217
359 - 0 - 4.23585
360 - 0 - 4.28442
361 - 0 - 4.32772
362 - 0 - 4.39465
363 - 0 - 4.40835
364 - 0 - 4.54073
365 - 0 - 4.59781
366 - 0 - 4.61114
367 - 0 - 4.79292
368 - 0 - 4.82447
369 - 0 - 5.06371
370 - 0 - 5.06468
371 - 0 - 5.08446
372 - 0 - 5.08868
373 - 0 - 5.11891
374 - 0 - 5.21043
375 - 0 - 5.23208
376 - 0 - 5.29488
377 - 0 - 5.36506
378 - 0 - 5.42114
379 - 0 - 5.62647
380 - 0 - 5.83602
381 - 0 - 6.05941
382 - 0 - 6.21631
383 - 0 - 6.82436
384 - 0 - 6.84638
385 - 0 - 6.8613
386 - 0 - 6.86553
387 - 0 - 7.0595
388 - 0 - 7.08039
389 - 0 - 7.24081
390 - 0 - 7.24609
391 - 0 - 7.28027
392 - 0 - 7.29666
393 - 0 - 23.68111
394 - 0 - 23.90231
395 - 0 - 23.98097
396 - 0 - 23.99909
397 - 0 - 24.01658
398 - 0 - 24.07882
399 - 0 - 24.11472
400 - 0 - 24.13363
401 - 0 - 24.14363
402 - 0 - 24.20244
403 - 0 - 35.64535
404 - 0 - 50.02001
405 - 0 - 50.07772
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.47443  
2 C 0.72467  
3 N -0.53167  
4 C 0.14058  
5 C -0.18748  
6 C -0.19442  
7 C -0.19658  
8 C -0.19442  
9 C -0.18748  
10 H 0.22220  
11 H 0.20877  
12 H 0.20730  
13 H 0.20877  
14 H 0.22220  
15 C 0.72467  
16 C -0.47443  
17 H 0.23512  
18 H 0.23427  
19 O -0.57852  
20 O -0.57852  
21 H 0.23427  
22 H 0.23512  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999231453 - -10.067014198
2 C1 Val(2S) 1.052295503 - -0.270241456
3 C1 Ryd(4S) 0.001052863 - 1.141015302
4 C1 Ryd(3S) 0.000212712 - 0.910860987
5 C1 Ryd(5S) 0.000003527 - 23.140394085
6 C1 Val(2p) 1.133925403 - -0.123208859
7 C1 Ryd(4p) 0.002633773 - 0.702067996
8 C1 Ryd(3p) 0.000314210 - 0.347789420
9 C1 Ryd(5p) 0.000102528 - 3.047135973
10 C1 Val(2p) 1.161540263 - -0.124919523
11 C1 Ryd(4p) 0.002399109 - 0.710774053
12 C1 Ryd(3p) 0.000283358 - 0.339222230
13 C1 Ryd(5p) 0.000080754 - 3.051879287
14 C1 Val(2p) 1.111681605 - -0.132010216
15 C1 Ryd(4p) 0.001686962 - 0.658545355
16 C1 Ryd(3p) 0.000284212 - 0.272214655
17 C1 Ryd(5p) 0.000085831 - 2.970749490
18 C1 Ryd(3d) 0.001792297 - 1.560664392
19 C1 Ryd(4d) 0.000081724 - 3.426206049
20 C1 Ryd(3d) 0.000503399 - 1.428653879
21 C1 Ryd(4d) 0.000246028 - 3.285094467
22 C1 Ryd(3d) 0.000519814 - 1.410517766
23 C1 Ryd(4d) 0.000242928 - 3.267631829
24 C1 Ryd(3d) 0.000839928 - 1.339981666
25 C1 Ryd(4d) 0.000213652 - 3.186170312
26 C1 Ryd(3d) 0.002041742 - 1.661265483
27 C1 Ryd(4d) 0.000136078 - 3.464462766
28 C2 Cor(1S) 1.999357810 - -10.179139796
29 C2 Val(2S) 0.778627202 - -0.151784808
30 C2 Ryd(3S) 0.004867158 - 0.811804747
31 C2 Ryd(4S) 0.000101621 - 3.056143746
32 C2 Ryd(5S) 0.000043930 - 20.108473370
33 C2 Val(2p) 0.764733892 - -0.066499363
34 C2 Ryd(4p) 0.009669773 - 0.983192761
35 C2 Ryd(3p) 0.000390415 - 0.500794873
36 C2 Ryd(5p) 0.000120133 - 2.646042224
37 C2 Val(2p) 0.771742685 - -0.088758438
38 C2 Ryd(4p) 0.007345723 - 0.935438767
39 C2 Ryd(3p) 0.000388938 - 0.492970601
40 C2 Ryd(5p) 0.000159452 - 2.600594452
41 C2 Val(2p) 0.924735036 - -0.071281555
42 C2 Ryd(4p) 0.006067798 - 1.368995272
43 C2 Ryd(3p) 0.000416810 - 0.595430082
44 C2 Ryd(5p) 0.000128697 - 2.434193867
45 C2 Ryd(3d) 0.000782555 - 3.067632003
46 C2 Ryd(4d) 0.000099176 - 3.084655565
47 C2 Ryd(4d) 0.001443155 - 2.970882655
48 C2 Ryd(3d) 0.000057010 - 2.893089722
49 C2 Ryd(4d) 0.001212071 - 2.875965986
50 C2 Ryd(3d) 0.000065186 - 2.791266662
51 C2 Ryd(4d) 0.001612545 - 2.857346368
52 C2 Ryd(3d) 0.000102542 - 2.669494943
53 C2 Ryd(3d) 0.001019655 - 3.054345441
54 C2 Ryd(4d) 0.000043047 - 3.228973742
55 N3 Cor(1S) 1.999138427 - -14.210965613
56 N3 Val(2S) 1.238691559 - -0.550731049
57 N3 Ryd(3S) 0.002328950 - 0.647814838
58 N3 Ryd(4S) 0.000879665 - 1.675266047
59 N3 Ryd(5S) 0.000001390 - 35.124078777
60 N3 Val(2p) 1.443246094 - -0.286424098
61 N3 Ryd(4p) 0.003266384 - 0.781858463
62 N3 Ryd(3p) 0.000678270 - 0.721499779
63 N3 Ryd(5p) 0.000058870 - 4.128988115
64 N3 Val(2p) 1.493274798 - -0.285925165
65 N3 Ryd(4p) 0.006378495 - 0.829798760
66 N3 Ryd(3p) 0.000931003 - 0.760951855
67 N3 Ryd(5p) 0.000042718 - 4.181444594
68 N3 Val(2p) 1.330338222 - -0.286613887
69 N3 Ryd(4p) 0.002961221 - 1.114009631
70 N3 Ryd(3p) 0.001169449 - 0.961724897
71 N3 Ryd(5p) 0.000085790 - 4.089625767
72 N3 Ryd(3d) 0.001648630 - 1.635051657
73 N3 Ryd(4d) 0.000074106 - 4.984754014
74 N3 Ryd(3d) 0.002090597 - 1.719730944
75 N3 Ryd(4d) 0.000204523 - 5.065424914
76 N3 Ryd(3d) 0.001731295 - 1.694934910
77 N3 Ryd(4d) 0.000216376 - 5.033561062
78 N3 Ryd(3d) 0.000336724 - 1.301371036
79 N3 Ryd(4d) 0.000044286 - 4.818510493
80 N3 Ryd(3d) 0.001672567 - 1.840953041
81 N3 Ryd(4d) 0.000178855 - 5.119766451
82 C4 Cor(1S) 1.998930008 - -10.086588663
83 C4 Val(2S) 0.830029399 - -0.133936242
84 C4 Ryd(4S) 0.001037984 - 1.264156989
85 C4 Ryd(3S) 0.000043570 - 0.803959756
86 C4 Ryd(5S) 0.000011110 - 21.363292738
87 C4 Val(2p) 1.048229137 - -0.128294986
88 C4 Ryd(4p) 0.004176747 - 0.615304813
89 C4 Ryd(5p) 0.000020953 - 2.871480366
90 C4 Ryd(3p) 0.000152838 - 0.494651572
91 C4 Val(2p) 1.110714437 - -0.081967577
92 C4 Ryd(4p) 0.004919234 - 1.216518593
93 C4 Ryd(5p) 0.000290398 - 3.419734766
94 C4 Ryd(3p) 0.000133202 - 0.730615470
95 C4 Val(2p) 0.847939260 - -0.036887251
96 C4 Ryd(4p) 0.006324026 - 1.205439283
97 C4 Ryd(5p) 0.000110743 - 3.492292150
98 C4 Ryd(3p) 0.000086481 - 0.750493677
99 C4 Ryd(3d) 0.000422643 - 1.839487257
100 C4 Ryd(4d) 0.000129520 - 2.713583914
101 C4 Ryd(3d) 0.000439315 - 1.950701413
102 C4 Ryd(4d) 0.000547324 - 2.848421557
103 C4 Ryd(3d) 0.000761744 - 2.461880933
104 C4 Ryd(4d) 0.000941474 - 3.686889064
105 C4 Ryd(3d) 0.000963497 - 2.637868430
106 C4 Ryd(4d) 0.000449290 - 3.103067008
107 C4 Ryd(3d) 0.000792107 - 2.147478271
108 C4 Ryd(4d) 0.000820126 - 3.472961530
109 C5 Cor(1S) 1.999037456 - -10.036607261
110 C5 Val(2S) 0.942665839 - -0.167421266
111 C5 Ryd(4S) 0.001260030 - 1.367009940
112 C5 Ryd(3S) 0.000076864 - 1.218215618
113 C5 Ryd(5S) 0.000016539 - 21.069706196
114 C5 Val(2p) 0.983187841 - -0.115619330
115 C5 Ryd(4p) 0.001263746 - 0.582590806
116 C5 Ryd(3p) 0.000373861 - 0.382112522
117 C5 Ryd(5p) 0.000030776 - 2.788547078
118 C5 Val(2p) 1.143118762 - -0.062495114
119 C5 Ryd(4p) 0.005423137 - 1.109078874
120 C5 Ryd(3p) 0.000293461 - 0.399454023
121 C5 Ryd(5p) 0.000109643 - 3.466426539
122 C5 Val(2p) 1.101243526 - -0.063809331
123 C5 Ryd(4p) 0.003608702 - 1.131605987
124 C5 Ryd(3p) 0.000287403 - 0.464372221
125 C5 Ryd(5p) 0.000147054 - 3.394604211
126 C5 Ryd(3d) 0.000447737 - 1.270057081
127 C5 Ryd(4d) 0.000041626 - 3.145393594
128 C5 Ryd(3d) 0.000237668 - 1.294969729
129 C5 Ryd(4d) 0.000159237 - 3.176338960
130 C5 Ryd(3d) 0.000959362 - 2.095851083
131 C5 Ryd(4d) 0.000767119 - 3.689755964
132 C5 Ryd(3d) 0.001370176 - 1.714387190
133 C5 Ryd(4d) 0.000152091 - 3.474700737
134 C5 Ryd(3d) 0.000896764 - 2.200963800
135 C5 Ryd(4d) 0.000305973 - 3.620634599
136 C6 Cor(1S) 1.999154797 - -10.036942005
137 C6 Val(2S) 0.948517920 - -0.171971627
138 C6 Ryd(3S) 0.001108128 - 1.343996151
139 C6 Ryd(4S) 0.000096845 - 1.989083182
140 C6 Ryd(5S) 0.000006350 - 20.116754787
141 C6 Val(2p) 0.995410536 - -0.115407060
142 C6 Ryd(4p) 0.001018934 - 0.518519087
143 C6 Ryd(3p) 0.000360328 - 0.316285343
144 C6 Ryd(5p) 0.000019442 - 2.768536152
145 C6 Val(2p) 1.147932324 - -0.061433552
146 C6 Ryd(4p) 0.006309191 - 1.061118024
147 C6 Ryd(3p) 0.000272641 - 0.389048199
148 C6 Ryd(5p) 0.000086831 - 3.427470079
149 C6 Val(2p) 1.083783226 - -0.055872118
150 C6 Ryd(4p) 0.004834124 - 0.897371627
151 C6 Ryd(3p) 0.000381633 - 0.486966888
152 C6 Ryd(5p) 0.000164924 - 3.408338838
153 C6 Ryd(3d) 0.000284492 - 1.377058085
154 C6 Ryd(4d) 0.000076825 - 2.950212191
155 C6 Ryd(3d) 0.000307830 - 1.443103767
156 C6 Ryd(4d) 0.000099625 - 3.022191276
157 C6 Ryd(3d) 0.000719865 - 2.230123203
158 C6 Ryd(4d) 0.000704551 - 3.576538712
159 C6 Ryd(3d) 0.001154041 - 1.769065839
160 C6 Ryd(4d) 0.000231495 - 3.317876098
161 C6 Ryd(3d) 0.001004031 - 2.232169037
162 C6 Ryd(4d) 0.000375315 - 3.490988793
163 C7 Cor(1S) 1.999147507 - -10.035908049
164 C7 Val(2S) 0.950885812 - -0.171777130
165 C7 Ryd(3S) 0.001120935 - 1.152846355
166 C7 Ryd(4S) 0.000096824 - 1.707203753
167 C7 Ryd(5S) 0.000006306 - 20.734612368
168 C7 Val(2p) 0.991913257 - -0.114931628
169 C7 Ryd(4p) 0.001154185 - 0.510062454
170 C7 Ryd(3p) 0.000314615 - 0.313108327
171 C7 Ryd(5p) 0.000021039 - 2.748880734
172 C7 Val(2p) 1.062369783 - -0.055538057
173 C7 Ryd(4p) 0.004552559 - 0.789434825
174 C7 Ryd(3p) 0.000508467 - 0.512493306
175 C7 Ryd(5p) 0.000203101 - 3.411637717
176 C7 Val(2p) 1.172390063 - -0.061234620
177 C7 Ryd(4p) 0.006672591 - 1.102390383
178 C7 Ryd(3p) 0.000272288 - 0.375587718
179 C7 Ryd(5p) 0.000055699 - 3.439425048
180 C7 Ryd(3d) 0.000184425 - 1.515721191
181 C7 Ryd(4d) 0.000131322 - 2.971470828
182 C7 Ryd(3d) 0.000336267 - 1.409204435
183 C7 Ryd(4d) 0.000043029 - 2.863830788
184 C7 Ryd(3d) 0.000801125 - 2.098277850
185 C7 Ryd(4d) 0.000392778 - 3.459569658
186 C7 Ryd(3d) 0.001324244 - 2.274281123
187 C7 Ryd(4d) 0.000205502 - 3.325393057
188 C7 Ryd(3d) 0.000742754 - 1.920682677
189 C7 Ryd(4d) 0.000734888 - 3.418395308
190 C8 Cor(1S) 1.999154797 - -10.036942005
191 C8 Val(2S) 0.948517920 - -0.171971627
192 C8 Ryd(3S) 0.001108128 - 1.343996119
193 C8 Ryd(4S) 0.000096845 - 1.989080331
194 C8 Ryd(5S) 0.000006350 - 20.116757669
195 C8 Val(2p) 0.995410536 - -0.115407060
196 C8 Ryd(4p) 0.001018934 - 0.518519088
197 C8 Ryd(3p) 0.000360328 - 0.316285342
198 C8 Ryd(5p) 0.000019442 - 2.768536152
199 C8 Val(2p) 1.147932324 - -0.061433552
200 C8 Ryd(4p) 0.006309191 - 1.061118024
201 C8 Ryd(3p) 0.000272641 - 0.389048197
202 C8 Ryd(5p) 0.000086831 - 3.427470081
203 C8 Val(2p) 1.083783226 - -0.055872118
204 C8 Ryd(4p) 0.004834124 - 0.897371627
205 C8 Ryd(3p) 0.000381633 - 0.486966886
206 C8 Ryd(5p) 0.000164924 - 3.408338840
207 C8 Ryd(3d) 0.000284492 - 1.377058084
208 C8 Ryd(4d) 0.000076825 - 2.950212191
209 C8 Ryd(3d) 0.000307830 - 1.443103767
210 C8 Ryd(4d) 0.000099625 - 3.022191276
211 C8 Ryd(3d) 0.000719865 - 2.230123203
212 C8 Ryd(4d) 0.000704551 - 3.576538712
213 C8 Ryd(3d) 0.001154041 - 1.769065839
214 C8 Ryd(4d) 0.000231495 - 3.317876098
215 C8 Ryd(3d) 0.001004031 - 2.232169037
216 C8 Ryd(4d) 0.000375315 - 3.490988793
217 C9 Cor(1S) 1.999037456 - -10.036607261
218 C9 Val(2S) 0.942665839 - -0.167421266
219 C9 Ryd(4S) 0.001260030 - 1.367009942
220 C9 Ryd(3S) 0.000076864 - 1.218216054
221 C9 Ryd(5S) 0.000016539 - 21.069705759
222 C9 Val(2p) 0.983187841 - -0.115619330
223 C9 Ryd(4p) 0.001263746 - 0.582590806
224 C9 Ryd(3p) 0.000373861 - 0.382112524
225 C9 Ryd(5p) 0.000030776 - 2.788547077
226 C9 Val(2p) 1.143118762 - -0.062495114
227 C9 Ryd(4p) 0.005423137 - 1.109078874
228 C9 Ryd(3p) 0.000293461 - 0.399454021
229 C9 Ryd(5p) 0.000109643 - 3.466426541
230 C9 Val(2p) 1.101243526 - -0.063809331
231 C9 Ryd(4p) 0.003608702 - 1.131605987
232 C9 Ryd(3p) 0.000287403 - 0.464372221
233 C9 Ryd(5p) 0.000147054 - 3.394604211
234 C9 Ryd(3d) 0.000447737 - 1.270057081
235 C9 Ryd(4d) 0.000041626 - 3.145393595
236 C9 Ryd(3d) 0.000237668 - 1.294969729
237 C9 Ryd(4d) 0.000159237 - 3.176338960
238 C9 Ryd(3d) 0.000959362 - 2.095851083
239 C9 Ryd(4d) 0.000767119 - 3.689755964
240 C9 Ryd(3d) 0.001370176 - 1.714387190
241 C9 Ryd(4d) 0.000152091 - 3.474700737
242 C9 Ryd(3d) 0.000896764 - 2.200963800
243 C9 Ryd(4d) 0.000305973 - 3.620634599
244 H10 Val(1S) 0.776334573 - 0.048434578
245 H10 Ryd(2S) 0.000627794 - 1.550865063
246 H10 Ryd(3S) 0.000178708 - 1.578755396
247 H10 Ryd(2p) 0.000205198 - 1.974968462
248 H10 Ryd(2p) 0.000313913 - 2.855879131
249 H10 Ryd(2p) 0.000144442 - 2.702173487
250 H11 Val(1S) 0.789883164 - 0.043368943
251 H11 Ryd(2S) 0.000528572 - 1.053466634
252 H11 Ryd(3S) 0.000155246 - 2.014162481
253 H11 Ryd(2p) 0.000205638 - 1.914897413
254 H11 Ryd(2p) 0.000324062 - 2.808701418
255 H11 Ryd(2p) 0.000133138 - 2.651377871
256 H12 Val(1S) 0.791427813 - 0.043607357
257 H12 Ryd(2S) 0.000456163 - 1.035746766
258 H12 Ryd(3S) 0.000150347 - 2.016009887
259 H12 Ryd(2p) 0.000210031 - 1.915967347
260 H12 Ryd(2p) 0.000050732 - 2.547201122
261 H12 Ryd(2p) 0.000403850 - 2.898326546
262 H13 Val(1S) 0.789883164 - 0.043368943
263 H13 Ryd(2S) 0.000528572 - 1.053466634
264 H13 Ryd(3S) 0.000155246 - 2.014162481
265 H13 Ryd(2p) 0.000205638 - 1.914897413
266 H13 Ryd(2p) 0.000324062 - 2.808701418
267 H13 Ryd(2p) 0.000133138 - 2.651377871
268 H14 Val(1S) 0.776334573 - 0.048434578
269 H14 Ryd(2S) 0.000627794 - 1.550865063
270 H14 Ryd(3S) 0.000178708 - 1.578755395
271 H14 Ryd(2p) 0.000205198 - 1.974968462
272 H14 Ryd(2p) 0.000313913 - 2.855879131
273 H14 Ryd(2p) 0.000144442 - 2.702173487
274 C15 Cor(1S) 1.999357810 - -10.179139796
275 C15 Val(2S) 0.778627202 - -0.151784808
276 C15 Ryd(3S) 0.004867158 - 0.811804747
277 C15 Ryd(4S) 0.000101620 - 3.056145348
278 C15 Ryd(5S) 0.000043930 - 20.108471768
279 C15 Val(2p) 0.764733892 - -0.066499363
280 C15 Ryd(4p) 0.009669773 - 0.983192761
281 C15 Ryd(3p) 0.000390415 - 0.500794871
282 C15 Ryd(5p) 0.000120133 - 2.646042226
283 C15 Val(2p) 0.771742685 - -0.088758438
284 C15 Ryd(4p) 0.007345723 - 0.935438767
285 C15 Ryd(3p) 0.000388938 - 0.492970600
286 C15 Ryd(5p) 0.000159452 - 2.600594454
287 C15 Val(2p) 0.924735036 - -0.071281555
288 C15 Ryd(4p) 0.006067798 - 1.368995272
289 C15 Ryd(3p) 0.000416810 - 0.595430080
290 C15 Ryd(5p) 0.000128697 - 2.434193869
291 C15 Ryd(3d) 0.000782555 - 3.067632002
292 C15 Ryd(4d) 0.000099176 - 3.084655565
293 C15 Ryd(4d) 0.001443155 - 2.970882655
294 C15 Ryd(3d) 0.000057010 - 2.893089722
295 C15 Ryd(4d) 0.001212071 - 2.875965986
296 C15 Ryd(3d) 0.000065186 - 2.791266662
297 C15 Ryd(4d) 0.001612545 - 2.857346368
298 C15 Ryd(3d) 0.000102542 - 2.669494943
299 C15 Ryd(3d) 0.001019655 - 3.054345441
300 C15 Ryd(4d) 0.000043047 - 3.228973742
301 C16 Cor(1S) 1.999231453 - -10.067014198
302 C16 Val(2S) 1.052295503 - -0.270241456
303 C16 Ryd(4S) 0.001052863 - 1.141015297
304 C16 Ryd(3S) 0.000212712 - 0.910860918
305 C16 Ryd(5S) 0.000003527 - 23.140394160
306 C16 Val(2p) 1.133925403 - -0.123208859
307 C16 Ryd(4p) 0.002633773 - 0.702067996
308 C16 Ryd(3p) 0.000314210 - 0.347789420
309 C16 Ryd(5p) 0.000102528 - 3.047135973
310 C16 Val(2p) 1.161540263 - -0.124919523
311 C16 Ryd(4p) 0.002399109 - 0.710774053
312 C16 Ryd(3p) 0.000283358 - 0.339222230
313 C16 Ryd(5p) 0.000080754 - 3.051879286
314 C16 Val(2p) 1.111681605 - -0.132010216
315 C16 Ryd(4p) 0.001686962 - 0.658545355
316 C16 Ryd(3p) 0.000284212 - 0.272214655
317 C16 Ryd(5p) 0.000085831 - 2.970749489
318 C16 Ryd(3d) 0.001792297 - 1.560664392
319 C16 Ryd(4d) 0.000081724 - 3.426206049
320 C16 Ryd(3d) 0.000503399 - 1.428653879
321 C16 Ryd(4d) 0.000246028 - 3.285094467
322 C16 Ryd(3d) 0.000519814 - 1.410517766
323 C16 Ryd(4d) 0.000242928 - 3.267631829
324 C16 Ryd(3d) 0.000839928 - 1.339981666
325 C16 Ryd(4d) 0.000213652 - 3.186170312
326 C16 Ryd(3d) 0.002041742 - 1.661265483
327 C16 Ryd(4d) 0.000136078 - 3.464462766
328 H17 Val(1S) 0.763236187 - 0.012469909
329 H17 Ryd(2S) 0.000925979 - 0.781970011
330 H17 Ryd(3S) 0.000134148 - 2.032621095
331 H17 Ryd(2p) 0.000288771 - 2.648242993
332 H17 Ryd(2p) 0.000132044 - 2.169140676
333 H17 Ryd(2p) 0.000158228 - 2.224522403
334 H18 Val(1S) 0.764038412 - 0.012128436
335 H18 Ryd(2S) 0.000964445 - 0.779268552
336 H18 Ryd(3S) 0.000139850 - 2.038729007
337 H18 Ryd(2p) 0.000127842 - 2.129164469
338 H18 Ryd(2p) 0.000293752 - 2.676458284
339 H18 Ryd(2p) 0.000161183 - 2.231244860
340 O19 Cor(1S) 1.999733614 - -18.849968463
341 O19 Val(2S) 1.689346556 - -0.898140735
342 O19 Ryd(4S) 0.000843657 - 2.082691677
343 O19 Ryd(3S) 0.000191213 - 1.237787247
344 O19 Ryd(5S) 0.000000237 - 49.464730101
345 O19 Val(2p) 1.539591874 - -0.291064763
346 O19 Ryd(3p) 0.000796703 - 0.725410809
347 O19 Ryd(4p) 0.000118524 - 1.129847048
348 O19 Ryd(5p) 0.000037408 - 5.199617961
349 O19 Val(2p) 1.511268544 - -0.282937246
350 O19 Ryd(3p) 0.000896150 - 0.676431911
351 O19 Ryd(4p) 0.000099454 - 1.096885698
352 O19 Ryd(5p) 0.000032219 - 5.121578178
353 O19 Val(2p) 1.810225990 - -0.276640104
354 O19 Ryd(3p) 0.003591973 - 0.723914643
355 O19 Ryd(4p) 0.000090521 - 1.214450968
356 O19 Ryd(5p) 0.000015761 - 5.144813017
357 O19 Ryd(3d) 0.006022664 - 1.963443653
358 O19 Ryd(4d) 0.000027459 - 6.975254131
359 O19 Ryd(3d) 0.004168176 - 1.759941998
360 O19 Ryd(4d) 0.000044414 - 6.906188765
361 O19 Ryd(3d) 0.003183321 - 1.693899930
362 O19 Ryd(4d) 0.000036760 - 6.864944724
363 O19 Ryd(3d) 0.005116669 - 1.630452974
364 O19 Ryd(4d) 0.000025352 - 6.873322786
365 O19 Ryd(3d) 0.002975621 - 1.728742182
366 O19 Ryd(4d) 0.000036501 - 6.876102347
367 O20 Cor(1S) 1.999733614 - -18.849968463
368 O20 Val(2S) 1.689346556 - -0.898140735
369 O20 Ryd(4S) 0.000843657 - 2.082691677
370 O20 Ryd(3S) 0.000191213 - 1.237787247
371 O20 Ryd(5S) 0.000000237 - 49.464730101
372 O20 Val(2p) 1.539591874 - -0.291064763
373 O20 Ryd(3p) 0.000796703 - 0.725410809
374 O20 Ryd(4p) 0.000118524 - 1.129847048
375 O20 Ryd(5p) 0.000037408 - 5.199617960
376 O20 Val(2p) 1.511268544 - -0.282937246
377 O20 Ryd(3p) 0.000896150 - 0.676431911
378 O20 Ryd(4p) 0.000099454 - 1.096885698
379 O20 Ryd(5p) 0.000032219 - 5.121578177
380 O20 Val(2p) 1.810225990 - -0.276640104
381 O20 Ryd(3p) 0.003591973 - 0.723914643
382 O20 Ryd(4p) 0.000090521 - 1.214450968
383 O20 Ryd(5p) 0.000015761 - 5.144813017
384 O20 Ryd(3d) 0.006022664 - 1.963443653
385 O20 Ryd(4d) 0.000027459 - 6.975254131
386 O20 Ryd(3d) 0.004168176 - 1.759941998
387 O20 Ryd(4d) 0.000044414 - 6.906188765
388 O20 Ryd(3d) 0.003183321 - 1.693899930
389 O20 Ryd(4d) 0.000036760 - 6.864944724
390 O20 Ryd(3d) 0.005116669 - 1.630452974
391 O20 Ryd(4d) 0.000025352 - 6.873322786
392 O20 Ryd(3d) 0.002975621 - 1.728742182
393 O20 Ryd(4d) 0.000036501 - 6.876102347
394 H21 Val(1S) 0.764038412 - 0.012128436
395 H21 Ryd(2S) 0.000964445 - 0.779268552
396 H21 Ryd(3S) 0.000139850 - 2.038729007
397 H21 Ryd(2p) 0.000127842 - 2.129164469
398 H21 Ryd(2p) 0.000293752 - 2.676458284
399 H21 Ryd(2p) 0.000161183 - 2.231244860
400 H22 Val(1S) 0.763236187 - 0.012469909
401 H22 Ryd(2S) 0.000925979 - 0.781970011
402 H22 Ryd(3S) 0.000134148 - 2.032621095
403 H22 Ryd(2p) 0.000288771 - 2.648242993
404 H22 Ryd(2p) 0.000132044 - 2.169140676
405 H22 Ryd(2p) 0.000158228 - 2.224522403

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(25.07%)p2.98(74.77%)d0.01(0.16%) 1.040809030 - -0.150082254
2 BD(1)C2(C1) 2s(36.21%)p1.76(63.75%)d0.00(0.04%) 1.001224845 - -0.150149587
3 BD(1)C1(C16) 1s(27.95%)p2.57(71.91%)d0.00(0.13%) 0.994982115 - -0.142127197
4 BD(1)C16(C1) 16s(27.95%)p2.57(71.91%)d0.00(0.13%) 0.994982115 - -0.142127197
5 BD(1)C1(H21) 1s(23.50%)p3.25(76.42%)d0.00(0.08%) 1.215543351 - -0.171667405
6 BD(1)H21(C1) 21s(99.97%)p0.00(0.03%) 0.764300631 - 0.013864674
7 BD(1)C1(H22) 1s(23.47%)p3.26(76.46%)d0.00(0.08%) 1.216083965 - -0.171690009
8 BD(1)H22(C1) 22s(99.97%)p0.00(0.03%) 0.763497129 - 0.014157554
9 BD(1)C2(N3) 2s(29.59%)p2.38(70.30%)d0.00(0.10%) 0.768625416 - -0.058177540
10 BD(1)N3(C2) 3s(32.17%)p2.10(67.71%)d0.00(0.12%) 1.315864902 - -0.374584396
11 BD(1)C2(O20) 2s(34.14%)p1.93(65.76%)d0.00(0.10%) 0.705865271 - 0.005954928
12 BD(1)O20(C2) 20s(42.56%)p1.34(56.92%)d0.01(0.52%) 1.300141593 - -0.509763436
13 BD(2)C2(O20) 2s(0.00%)p1.00(99.85%)d0.00(0.14%) 0.771146253 - -0.141565876
14 BD(2)O20(C2) 20s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.444798414 - -0.264456070
15 BD(1)N3(C4) 3s(35.52%)p1.81(64.42%)d0.00(0.06%) 1.277104991 - -0.369819138
16 BD(1)C4(N3) 4s(25.61%)p2.90(74.31%)d0.00(0.08%) 0.749232482 - -0.057157508
17 BD(1)N3(C15) 3s(32.17%)p2.10(67.71%)d0.00(0.12%) 1.315864902 - -0.374584396
18 BD(1)C15(N3) 15s(29.59%)p2.38(70.30%)d0.00(0.10%) 0.768625416 - -0.058177540
19 BD(1)C4(C5) 4s(37.12%)p1.69(62.81%)d0.00(0.07%) 1.021139509 - -0.089879204
20 BD(1)C5(C4) 5s(34.87%)p1.86(65.00%)d0.00(0.13%) 0.975180893 - -0.063896585
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.02%) 1.048398907 - -0.128942861
22 BD(2)C5(C4) 5s(0.01%)p1.00(99.94%)d0.00(0.05%) 0.983854517 - -0.115306280
23 BD(1)C4(C9) 4s(37.11%)p1.69(62.82%)d0.00(0.07%) 1.021059369 - -0.089850727
24 BD(1)C9(C4) 9s(34.87%)p1.86(65.00%)d0.00(0.13%) 0.975185240 - -0.063895779
25 BD(1)C5(C6) 5s(36.15%)p1.76(63.75%)d0.00(0.10%) 1.004592585 - -0.071968425
26 BD(1)C6(C5) 6s(35.54%)p1.81(64.34%)d0.00(0.12%) 0.985766123 - -0.065445173
27 BD(1)C5(H14) 5s(28.83%)p2.47(71.13%)d0.00(0.05%) 1.213086114 - -0.141066904
28 BD(1)H14(C5) 14s(99.96%)p0.00(0.04%) 0.776684020 - 0.050738806
29 BD(1)C6(C7) 6s(35.91%)p1.78(63.98%)d0.00(0.11%) 0.999339998 - -0.069152292
30 BD(1)C7(C6) 7s(35.67%)p1.80(64.22%)d0.00(0.11%) 0.995749687 - -0.067164477
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996227778 - -0.115940251
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992795757 - -0.115772244
33 BD(1)C6(H13) 6s(28.42%)p2.52(71.54%)d0.00(0.04%) 1.202379062 - -0.136735382
34 BD(1)H13(C6) 13s(99.96%)p0.00(0.04%) 0.790235306 - 0.045421087
35 BD(1)C7(C8) 7s(35.67%)p1.80(64.22%)d0.00(0.11%) 0.995749592 - -0.067164475
36 BD(1)C8(C7) 8s(35.91%)p1.78(63.98%)d0.00(0.11%) 0.999338970 - -0.069151891
37 BD(1)C7(H12) 7s(28.54%)p2.50(71.41%)d0.00(0.05%) 1.201567169 - -0.135959081
38 BD(1)H12(C7) 12s(99.96%)p0.00(0.04%) 0.791782404 - 0.045610274
39 BD(1)C8(C9) 8s(35.54%)p1.81(64.34%)d0.00(0.12%) 0.985766833 - -0.065444957
40 BD(1)C9(C8) 9s(36.15%)p1.76(63.75%)d0.00(0.10%) 1.004592975 - -0.071968712
41 BD(2)C8(C9) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996236530 - -0.116108723
42 BD(2)C9(C8) 9s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.983923638 - -0.115586766
43 BD(1)C8(H11) 8s(28.42%)p2.52(71.54%)d0.00(0.04%) 1.202379458 - -0.136736256
44 BD(1)H11(C8) 11s(99.96%)p0.00(0.04%) 0.790235306 - 0.045421087
45 BD(1)C9(H10) 9s(28.83%)p2.47(71.13%)d0.00(0.05%) 1.213083322 - -0.141063857
46 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.776684020 - 0.050738806
47 BD(1)C15(C16) 15s(36.21%)p1.76(63.75%)d0.00(0.04%) 1.001224845 - -0.150149587
48 BD(1)C16(C15) 16s(25.07%)p2.98(74.77%)d0.01(0.16%) 1.040809030 - -0.150082254
49 BD(1)C15(O19) 15s(34.14%)p1.93(65.76%)d0.00(0.10%) 0.705865271 - 0.005954928
50 BD(1)O19(C15) 19s(42.56%)p1.34(56.92%)d0.01(0.52%) 1.300141593 - -0.509763436
51 BD(2)C15(O19) 15s(0.00%)p1.00(99.85%)d0.00(0.14%) 0.771146253 - -0.141565876
52 BD(2)O19(C15) 19s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.444798414 - -0.264456070
53 BD(1)C16(H17) 16s(23.47%)p3.26(76.46%)d0.00(0.08%) 1.216083965 - -0.171690009
54 BD(1)H17(C16) 17s(99.97%)p0.00(0.03%) 0.763497129 - 0.014157554
55 BD(1)C16(H18) 16s(23.50%)p3.25(76.42%)d0.00(0.08%) 1.215543351 - -0.171667405
56 BD(1)H18(C16) 18s(99.97%)p0.00(0.03%) 0.764300631 - 0.013864674
57 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999228909 - -10.067024403
58 CR(1)C2 s(100.00%) 1.999357350 - -10.179176550
59 CR(1)N3 s(100.00%) 1.999138055 - -14.211682293
60 CR(1)C4 s(100.00%) 1.998932658 - -10.086760987
61 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999039962 - -10.036859834
62 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999157478 - -10.037158096
63 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999150230 - -10.036163641
64 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999157479 - -10.037158067
65 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999039909 - -10.036860848
66 CR(1)C15 s(100.00%) 1.999357350 - -10.179176550
67 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999228909 - -10.067024403
68 CR(1)O19 s(100.00%)p0.00(0.00%) 1.999731564 - -18.851411803
69 CR(1)O20 s(100.00%)p0.00(0.00%) 1.999731564 - -18.851411803
70 LP(1)N3 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.602055365 - -0.283976100
71 LP(1)O19 s(57.41%)p0.74(42.48%)d0.00(0.11%) 1.978364127 - -0.699740793
72 LP(2)O19 s(0.00%)p1.00(99.65%)d0.00(0.34%) 1.849669597 - -0.275051465
73 LP(1)O20 s(57.41%)p0.74(42.48%)d0.00(0.11%) 1.978364127 - -0.699740793
74 LP(2)O20 s(0.00%)p1.00(99.65%)d0.00(0.34%) 1.849669597 - -0.275051465
75 RY*(1)C1 s(0.90%)p99.86(89.52%)d10.70(9.59%) 0.002681527 - 0.767077403
76 RY*(2)C1 s(0.02%)p99.99(85.20%)d99.99(14.78%) 0.001901449 - 0.930391730
77 RY*(3)C1 s(18.69%)p4.03(75.28%)d0.32(6.03%) 0.001327659 - 1.015998104
78 RY*(4)C1 s(22.95%)p0.69(15.85%)d2.67(61.19%) 0.000522156 - 1.331386267
79 RY*(5)C1 s(0.22%)p98.19(21.47%)d99.99(78.31%) 0.000372027 - 1.081855684
80 RY*(6)C1 s(29.26%)p1.47(43.06%)d0.95(27.69%) 0.000222571 - 1.315396251
81 RY*(7)C1 s(8.71%)p4.89(42.61%)d5.59(48.68%) 0.000188035 - 2.140929611
82 RY*(8)C1 s(5.41%)p1.87(10.10%)d15.62(84.50%) 0.000167135 - 1.507821931
83 RY*(9)C1 s(22.22%)p2.10(46.56%)d1.41(31.22%) 0.000141615 - 1.203816064
84 RY*(10)C1 s(4.07%)p19.84(80.79%)d3.72(15.14%) 0.000092596 - 2.861950435
85 RY*(11)C1 s(0.39%)p71.16(27.41%)d99.99(72.21%) 0.000040014 - 2.549210932
86 RY*(12)C1 s(14.59%)p2.57(37.57%)d3.28(47.84%) 0.000038624 - 1.670162494
87 RY*(13)C1 s(7.16%)p4.34(31.06%)d8.62(61.77%) 0.000027983 - 1.317318594
88 RY*(14)C1 s(2.37%)p11.86(28.07%)d29.39(69.56%) 0.000033291 - 2.041464634
89 RY*(15)C1 s(1.96%)p23.34(45.86%)d26.55(52.17%) 0.000012448 - 1.009285127
90 RY*(16)C1 s(47.36%)p0.88(41.85%)d0.23(10.79%) 0.000002198 - 1.409990538
91 RY*(17)C1 s(3.75%)p15.44(57.86%)d10.25(38.39%) 0.000006651 - 2.284255512
92 RY*(18)C1 s(5.52%)p15.92(87.95%)d1.18(6.53%) 0.000001979 - 2.732692868
93 RY*(19)C1 s(2.76%)p3.53(9.74%)d31.70(87.50%) 0.000000545 - 3.212390530
94 RY*(20)C1 s(0.47%)p25.96(12.25%)d99.99(87.28%) 0.000002422 - 3.040676717
95 RY*(21)C1 s(98.09%)p0.02(1.54%)d0.00(0.37%) 0.000000396 - 22.605307428
96 RY*(22)C1 s(3.13%)p2.83(8.86%)d28.10(88.01%) 0.000000965 - 3.279115603
97 RY*(1)C2 s(11.98%)p7.33(87.75%)d0.02(0.27%) 0.016061711 - 1.081862223
98 RY*(2)C2 s(5.44%)p12.47(67.84%)d4.91(26.72%) 0.005516291 - 1.770228564
99 RY*(3)C2 s(0.14%)p78.69(11.07%)d99.99(88.79%) 0.002226376 - 2.347362729
100 RY*(4)C2 s(2.57%)p17.54(45.05%)d20.39(52.38%) 0.001931507 - 2.187036858
101 RY*(5)C2 s(60.11%)p0.29(17.45%)d0.37(22.44%) 0.001374232 - 1.261247281
102 RY*(6)C2 s(0.85%)p74.17(63.03%)d42.51(36.12%) 0.000992593 - 1.151537732
103 RY*(7)C2 s(17.82%)p1.85(33.03%)d2.76(49.15%) 0.000427315 - 2.077833340
104 RY*(8)C2 s(1.33%)p35.86(47.78%)d38.19(50.89%) 0.000219124 - 1.651752732
105 RY*(9)C2 s(8.17%)p9.36(76.46%)d1.88(15.37%) 0.000098321 - 2.159638722
106 RY*(10)C2 s(23.28%)p0.31(7.31%)d2.98(69.41%) 0.000083280 - 7.024316467
107 RY*(11)C2 s(12.77%)p4.77(60.94%)d2.06(26.29%) 0.000053250 - 2.671897818
108 RY*(12)C2 s(14.89%)p5.05(75.15%)d0.67(9.97%) 0.000025952 - 2.813259543
109 RY*(13)C2 s(0.30%)p99.99(65.81%)d99.99(33.89%) 0.000024926 - 1.238651910
110 RY*(14)C2 s(0.27%)p99.99(84.03%)d57.48(15.70%) 0.000018260 - 1.489178646
111 RY*(15)C2 s(4.98%)p13.20(65.79%)d5.87(29.23%) 0.000022775 - 3.041714108
112 RY*(16)C2 s(1.00%)p7.21(7.23%)d91.47(91.77%) 0.000006879 - 3.153045194
113 RY*(17)C2 s(68.10%)p0.13(8.81%)d0.34(23.09%) 0.000004278 - 14.016771343
114 RY*(18)C2 s(1.18%)p12.89(15.26%)d70.56(83.56%) 0.000003938 - 3.125778060
115 RY*(19)C2 s(2.04%)p5.03(10.27%)d42.98(87.69%) 0.000005824 - 3.479035827
116 RY*(20)C2 s(1.42%)p11.11(15.80%)d58.22(82.78%) 0.000008691 - 2.864898018
117 RY*(21)C2 s(58.05%)p0.55(31.95%)d0.17(10.00%) 0.000006075 - 1.936719200
118 RY*(22)C2 s(3.37%)p0.75(2.53%)d27.94(94.10%) 0.000003282 - 3.449612199
119 RY*(1)N3 s(0.00%)p1.00(97.52%)d0.03(2.48%) 0.006956054 - 0.839531370
120 RY*(2)N3 s(29.37%)p2.28(66.84%)d0.13(3.79%) 0.003910560 - 1.009894833
121 RY*(3)N3 s(0.00%)p1.00(95.27%)d0.05(4.73%) 0.003699968 - 0.829148310
122 RY*(4)N3 s(57.09%)p0.29(16.76%)d0.46(26.15%) 0.002383177 - 0.804852895
123 RY*(5)N3 s(40.58%)p0.84(33.95%)d0.63(25.47%) 0.001118362 - 1.191762361
124 RY*(6)N3 s(0.00%)p1.00(26.43%)d2.78(73.57%) 0.000807668 - 1.491215259
125 RY*(7)N3 s(0.00%)p1.00(22.85%)d3.38(77.15%) 0.000686180 - 2.145029266
126 RY*(8)N3 s(14.70%)p2.89(42.46%)d2.91(42.84%) 0.000598093 - 1.754435562
127 RY*(9)N3 s(0.00%)p1.00(71.86%)d0.39(28.14%) 0.000370568 - 1.976913723
128 RY*(10)N3 s(27.70%)p0.74(20.47%)d1.87(51.83%) 0.000290146 - 1.407537506
129 RY*(11)N3 s(8.46%)p1.37(11.57%)d9.45(79.97%) 0.000257765 - 1.612585142
130 RY*(12)N3 s(0.00%)p1.00(54.58%)d0.83(45.42%) 0.000169769 - 2.620549672
131 RY*(13)N3 s(11.72%)p1.23(14.41%)d6.30(73.87%) 0.000114665 - 2.485764192
132 RY*(14)N3 s(0.00%)p1.00(35.39%)d1.83(64.61%) 0.000093879 - 2.763845293
133 RY*(15)N3 s(6.16%)p7.62(46.98%)d7.61(46.86%) 0.000070740 - 4.146150979
134 RY*(16)N3 s(0.00%)p1.00(42.36%)d1.36(57.64%) 0.000045981 - 3.995592357
135 RY*(17)N3 s(3.48%)p1.14(3.96%)d26.59(92.56%) 0.000027496 - 4.269565094
136 RY*(18)N3 s(0.00%)p1.00(55.47%)d0.80(44.53%) 0.000016284 - 4.325758534
137 RY*(19)N3 s(1.45%)p28.50(41.27%)d39.55(57.28%) 0.000019643 - 4.644037257
138 RY*(20)N3 s(0.09%)p15.25(1.34%)d99.99(98.57%) 0.000001710 - 4.915424166
139 RY*(21)N3 s(0.00%)p1.00(98.45%)d0.02(1.55%) 0.000001684 - 3.925814943
140 RY*(22)N3 s(99.34%)p0.00(0.04%)d0.01(0.62%) 0.000000656 - 35.069697841
141 RY*(1)C4 s(0.00%)p1.00(94.19%)d0.06(5.81%) 0.006641593 - 1.185938795
142 RY*(2)C4 s(1.08%)p84.84(91.35%)d7.04(7.58%) 0.006143367 - 1.322383895
143 RY*(3)C4 s(0.00%)p1.00(83.23%)d0.20(16.77%) 0.002948690 - 1.219508617
144 RY*(4)C4 s(79.71%)p0.03(2.68%)d0.22(17.62%) 0.001176114 - 0.976855220
145 RY*(5)C4 s(0.00%)p1.00(25.26%)d2.96(74.74%) 0.000995379 - 3.296722604
146 RY*(6)C4 s(0.41%)p23.79(9.80%)d99.99(89.79%) 0.000776669 - 2.560493138
147 RY*(7)C4 s(0.82%)p6.99(5.70%)d99.99(93.49%) 0.000534507 - 2.591949534
148 RY*(8)C4 s(0.18%)p99.99(21.07%)d99.99(78.75%) 0.000497741 - 2.140257986
149 RY*(9)C4 s(13.42%)p0.47(6.37%)d5.98(80.21%) 0.000249977 - 3.042965868
150 RY*(10)C4 s(0.00%)p1.00(31.04%)d2.22(68.96%) 0.000193091 - 1.831410878
151 RY*(11)C4 s(0.00%)p1.00(28.36%)d2.53(71.64%) 0.000109573 - 2.355795388
152 RY*(12)C4 s(9.14%)p0.59(5.40%)d9.35(85.46%) 0.000096239 - 2.566853960
153 RY*(13)C4 s(20.06%)p0.10(1.94%)d3.89(78.00%) 0.000065981 - 3.106905712
154 RY*(14)C4 s(5.20%)p15.83(82.24%)d2.42(12.57%) 0.000065914 - 3.788583360
155 RY*(15)C4 s(0.00%)p1.00(64.28%)d0.56(35.72%) 0.000051749 - 1.932075277
156 RY*(16)C4 s(24.68%)p1.55(38.17%)d1.51(37.15%) 0.000036803 - 2.752812620
157 RY*(17)C4 s(0.00%)p1.00(93.97%)d0.06(6.03%) 0.000028789 - 0.863051836
158 RY*(18)C4 s(0.00%)p1.00(59.15%)d0.69(40.85%) 0.000024836 - 2.882307945
159 RY*(19)C4 s(42.84%)p1.03(44.28%)d0.30(12.89%) 0.000008013 - 2.381769514
160 RY*(20)C4 s(7.06%)p2.26(15.98%)d10.90(76.96%) 0.000003720 - 2.977490009
161 RY*(21)C4 s(0.00%)p1.00(95.31%)d0.05(4.69%) 0.000002423 - 2.725333940
162 RY*(22)C4 s(95.59%)p0.00(0.32%)d0.04(4.09%) 0.000002474 - 16.573730022
163 RY*(1)C5 s(0.06%)p99.99(87.74%)d99.99(12.20%) 0.005481493 - 1.316723911
164 RY*(2)C5 s(1.47%)p64.54(94.76%)d2.57(3.77%) 0.002233615 - 1.199056553
165 RY*(3)C5 s(6.96%)p10.94(76.09%)d2.44(16.95%) 0.001429344 - 0.862388358
166 RY*(4)C5 s(36.03%)p0.41(14.72%)d1.37(49.25%) 0.000865685 - 1.855841620
167 RY*(5)C5 s(2.61%)p12.22(31.86%)d25.14(65.53%) 0.000485395 - 2.017050058
168 RY*(6)C5 s(8.34%)p3.48(29.04%)d7.50(62.61%) 0.000413767 - 2.081472233
169 RY*(7)C5 s(40.26%)p0.26(10.43%)d1.22(49.31%) 0.000243620 - 1.665001037
170 RY*(8)C5 s(4.28%)p6.05(25.90%)d16.32(69.82%) 0.000172436 - 2.379310165
171 RY*(9)C5 s(7.92%)p3.46(27.43%)d8.16(64.64%) 0.000076933 - 1.380200208
172 RY*(10)C5 s(11.94%)p3.86(46.12%)d3.51(41.93%) 0.000084059 - 2.299788084
173 RY*(11)C5 s(12.97%)p5.29(68.58%)d1.42(18.44%) 0.000069430 - 1.811415246
174 RY*(12)C5 s(10.75%)p5.24(56.37%)d3.06(32.88%) 0.000049718 - 1.803250800
175 RY*(13)C5 s(9.13%)p4.78(43.68%)d5.17(47.18%) 0.000037537 - 3.486298316
176 RY*(14)C5 s(24.62%)p0.58(14.26%)d2.48(61.12%) 0.000017362 - 3.345519382
177 RY*(15)C5 s(3.46%)p11.11(38.43%)d16.79(58.11%) 0.000020455 - 1.392250075
178 RY*(16)C5 s(9.58%)p2.29(21.96%)d7.15(68.46%) 0.000019535 - 2.487099411
179 RY*(17)C5 s(4.59%)p16.99(78.03%)d3.78(17.38%) 0.000017103 - 2.670663940
180 RY*(18)C5 s(0.27%)p7.40(1.98%)d99.99(97.75%) 0.000000665 - 3.259680576
181 RY*(19)C5 s(1.15%)p81.82(94.01%)d4.21(4.84%) 0.000003561 - 2.774385604
182 RY*(20)C5 s(0.26%)p2.03(0.53%)d99.99(99.21%) 0.000002879 - 3.557270425
183 RY*(21)C5 s(22.26%)p1.16(25.84%)d2.33(51.90%) 0.000002048 - 2.157205785
184 RY*(22)C5 s(81.24%)p0.15(12.38%)d0.08(6.38%) 0.000001684 - 17.238050691
185 RY*(1)C6 s(0.29%)p99.99(89.34%)d35.71(10.37%) 0.006336360 - 1.257266399
186 RY*(2)C6 s(0.03%)p99.99(99.61%)d12.09(0.36%) 0.002154539 - 1.329635477
187 RY*(3)C6 s(0.09%)p99.99(77.95%)d99.99(21.96%) 0.000865451 - 0.475520012
188 RY*(4)C6 s(48.60%)p0.18(8.80%)d0.88(42.60%) 0.000687094 - 1.894199520
189 RY*(5)C6 s(3.05%)p12.87(39.20%)d18.96(57.75%) 0.000540921 - 1.786488203
190 RY*(6)C6 s(0.54%)p2.28(1.23%)d99.99(98.24%) 0.000400151 - 2.669218698
191 RY*(7)C6 s(45.68%)p0.35(16.20%)d0.83(38.12%) 0.000176919 - 2.623788342
192 RY*(8)C6 s(11.08%)p1.40(15.55%)d6.62(73.38%) 0.000132367 - 1.858444312
193 RY*(9)C6 s(28.70%)p1.07(30.81%)d1.41(40.49%) 0.000082903 - 1.698764414
194 RY*(10)C6 s(5.56%)p12.30(68.38%)d4.69(26.06%) 0.000049776 - 2.035454156
195 RY*(11)C6 s(1.81%)p7.14(12.90%)d47.25(85.30%) 0.000038550 - 2.721509224
196 RY*(12)C6 s(8.77%)p8.86(77.64%)d1.55(13.59%) 0.000037231 - 1.433820300
197 RY*(13)C6 s(0.51%)p30.48(15.64%)d99.99(83.84%) 0.000003645 - 1.164410178
198 RY*(14)C6 s(4.53%)p6.89(31.26%)d14.16(64.21%) 0.000012821 - 2.482446197
199 RY*(15)C6 s(96.11%)p0.03(2.79%)d0.01(1.10%) 0.000002018 - 19.181448373
200 RY*(16)C6 s(0.01%)p99.99(98.81%)d99.99(1.18%) 0.000002113 - 2.800884695
201 RY*(17)C6 s(32.82%)p0.31(10.27%)d1.73(56.91%) 0.000004293 - 2.897932088
202 RY*(18)C6 s(6.33%)p12.65(80.02%)d2.16(13.66%) 0.000005332 - 2.747113093
203 RY*(19)C6 s(0.25%)p99.99(61.26%)d99.99(38.49%) 0.000003847 - 0.965071261
204 RY*(20)C6 s(1.51%)p5.54(8.40%)d59.49(90.09%) 0.000004295 - 3.348697132
205 RY*(21)C6 s(3.83%)p13.16(50.44%)d11.93(45.73%) 0.000004450 - 1.548548942
206 RY*(22)C6 s(0.04%)p88.92(3.67%)d99.99(96.29%) 0.000000727 - 3.194959173
207 RY*(1)C7 s(0.91%)p98.32(89.54%)d10.49(9.55%) 0.006237255 - 1.278699543
208 RY*(2)C7 s(0.00%)p1.00(99.30%)d0.01(0.70%) 0.002199221 - 1.346192445
209 RY*(3)C7 s(0.00%)p1.00(79.63%)d0.26(20.37%) 0.000936177 - 0.465469675
210 RY*(4)C7 s(0.00%)p1.00(52.81%)d0.89(47.19%) 0.000701901 - 1.281866344
211 RY*(5)C7 s(43.95%)p0.06(2.78%)d1.21(53.27%) 0.000645614 - 1.960914558
212 RY*(6)C7 s(0.05%)p7.20(0.34%)d99.99(99.62%) 0.000369744 - 3.005786394
213 RY*(7)C7 s(60.82%)p0.17(10.51%)d0.47(28.67%) 0.000180829 - 2.126173769
214 RY*(8)C7 s(29.08%)p0.13(3.68%)d2.31(67.23%) 0.000112937 - 1.483312578
215 RY*(9)C7 s(0.00%)p1.00(85.29%)d0.17(14.71%) 0.000059340 - 2.655888565
216 RY*(10)C7 s(12.80%)p5.99(76.67%)d0.82(10.53%) 0.000044118 - 3.396820780
217 RY*(11)C7 s(22.89%)p0.62(14.28%)d2.74(62.82%) 0.000031643 - 2.097132262
218 RY*(12)C7 s(0.00%)p1.00(8.86%)d10.28(91.14%) 0.000027730 - 2.843934535
219 RY*(13)C7 s(0.00%)p1.00(99.72%)d0.00(0.28%) 0.000000977 - 2.786048679
220 RY*(14)C7 s(0.03%)p2.26(0.08%)d99.99(99.89%) 0.000000802 - 1.472153276
221 RY*(15)C7 s(0.00%)p1.00(17.96%)d4.57(82.04%) 0.000004572 - 1.283078566
222 RY*(16)C7 s(0.00%)p1.00(2.20%)d44.55(97.80%) 0.000002015 - 2.947309828
223 RY*(17)C7 s(0.00%)p1.00(54.27%)d0.84(45.73%) 0.000004819 - 2.094019760
224 RY*(18)C7 s(91.39%)p0.09(8.11%)d0.01(0.50%) 0.000000790 - 19.683700585
225 RY*(19)C7 s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.000005125 - 0.406307594
226 RY*(20)C7 s(14.61%)p0.12(1.76%)d5.73(83.63%) 0.000000410 - 3.151410270
227 RY*(21)C7 s(22.91%)p0.31(7.15%)d3.05(69.94%) 0.000001699 - 2.847396042
228 RY*(22)C7 s(0.69%)p99.99(85.45%)d20.11(13.86%) 0.000001215 - 1.423728291
229 RY*(1)C8 s(0.29%)p99.99(89.34%)d35.71(10.37%) 0.006336433 - 1.257255764
230 RY*(2)C8 s(0.03%)p99.99(99.61%)d12.29(0.36%) 0.002154750 - 1.329781657
231 RY*(3)C8 s(0.06%)p99.99(77.17%)d99.99(22.77%) 0.000856048 - 0.462194154
232 RY*(4)C8 s(48.65%)p0.18(8.72%)d0.88(42.63%) 0.000687447 - 1.899243890
233 RY*(5)C8 s(3.05%)p12.87(39.21%)d18.96(57.74%) 0.000540789 - 1.786481984
234 RY*(6)C8 s(0.50%)p4.46(2.25%)d99.99(97.24%) 0.000399897 - 2.685963799
235 RY*(7)C8 s(45.69%)p0.35(16.20%)d0.83(38.12%) 0.000176916 - 2.623280979
236 RY*(8)C8 s(10.97%)p1.42(15.61%)d6.69(73.42%) 0.000132577 - 1.853999701
237 RY*(9)C8 s(28.79%)p1.06(30.62%)d1.41(40.58%) 0.000083001 - 1.696320359
238 RY*(10)C8 s(2.93%)p26.52(77.68%)d6.62(19.39%) 0.000049306 - 2.360367967
239 RY*(11)C8 s(2.93%)p7.39(21.68%)d25.69(75.39%) 0.000035297 - 2.295263464
240 RY*(12)C8 s(10.28%)p5.79(59.51%)d2.94(30.21%) 0.000040963 - 1.535588932
241 RY*(13)C8 s(0.30%)p53.94(16.34%)d99.99(83.36%) 0.000003004 - 1.459128406
242 RY*(14)C8 s(0.05%)p22.87(1.20%)d99.99(98.75%) 0.000002074 - 2.742681274
243 RY*(15)C8 s(97.48%)p0.01(1.35%)d0.01(1.16%) 0.000002241 - 19.564793160
244 RY*(16)C8 s(3.06%)p15.64(47.90%)d16.01(49.04%) 0.000010833 - 2.179125275
245 RY*(17)C8 s(32.90%)p0.32(10.51%)d1.72(56.59%) 0.000004310 - 2.874126786
246 RY*(18)C8 s(6.27%)p12.76(79.99%)d2.19(13.74%) 0.000005306 - 2.735172467
247 RY*(19)C8 s(0.24%)p99.99(48.56%)d99.99(51.20%) 0.000004685 - 1.150284642
248 RY*(20)C8 s(1.51%)p5.02(7.58%)d60.17(90.91%) 0.000004180 - 3.380937899
249 RY*(21)C8 s(4.11%)p12.23(50.29%)d11.09(45.60%) 0.000004702 - 1.431978451
250 RY*(22)C8 s(0.01%)p99.99(98.86%)d87.57(1.13%) 0.000002212 - 2.811817877
251 RY*(1)C9 s(0.06%)p99.99(87.75%)d99.99(12.20%) 0.005481126 - 1.316554442
252 RY*(2)C9 s(1.42%)p67.07(95.17%)d2.40(3.41%) 0.002224660 - 1.218618306
253 RY*(3)C9 s(8.89%)p8.37(74.39%)d1.88(16.72%) 0.001373923 - 0.837313634
254 RY*(4)C9 s(33.88%)p0.52(17.53%)d1.43(48.58%) 0.000857235 - 1.821877484
255 RY*(5)C9 s(2.63%)p11.76(30.99%)d25.20(66.37%) 0.000484031 - 2.062766977
256 RY*(6)C9 s(7.44%)p3.79(28.22%)d8.65(64.35%) 0.000414130 - 2.127541127
257 RY*(7)C9 s(41.24%)p0.26(10.67%)d1.17(48.08%) 0.000246329 - 1.631932149
258 RY*(8)C9 s(4.18%)p6.14(25.70%)d16.76(70.12%) 0.000172406 - 2.387026237
259 RY*(9)C9 s(16.80%)p1.67(28.09%)d3.28(55.11%) 0.000081932 - 1.759990307
260 RY*(10)C9 s(9.43%)p7.47(70.48%)d2.13(20.08%) 0.000069616 - 1.784621916
261 RY*(11)C9 s(6.91%)p6.33(43.77%)d7.14(49.33%) 0.000079069 - 1.944789535
262 RY*(12)C9 s(10.74%)p5.25(56.35%)d3.06(32.91%) 0.000050035 - 1.787340840
263 RY*(13)C9 s(8.11%)p5.36(43.43%)d5.98(48.46%) 0.000037378 - 3.656411779
264 RY*(14)C9 s(22.46%)p2.15(48.22%)d1.31(29.32%) 0.000028177 - 2.024527384
265 RY*(15)C9 s(9.84%)p2.47(24.29%)d6.70(65.88%) 0.000013192 - 4.496475697
266 RY*(16)C9 s(3.87%)p10.02(38.81%)d14.79(57.32%) 0.000019655 - 1.143299580
267 RY*(17)C9 s(1.25%)p74.58(93.25%)d4.40(5.50%) 0.000003631 - 2.812800794
268 RY*(18)C9 s(3.60%)p15.03(54.16%)d11.72(42.24%) 0.000011616 - 2.791833815
269 RY*(19)C9 s(0.42%)p3.58(1.52%)d99.99(98.06%) 0.000000691 - 3.320636361
270 RY*(20)C9 s(0.31%)p2.17(0.68%)d99.99(99.00%) 0.000002927 - 3.560052253
271 RY*(21)C9 s(80.36%)p0.15(12.43%)d0.09(7.21%) 0.000001709 - 16.812155709
272 RY*(22)C9 s(26.29%)p0.54(14.27%)d2.26(59.45%) 0.000003841 - 1.741634086
273 RY*(1)H10 s(99.07%)p0.01(0.93%) 0.000633199 - 1.568962873
274 RY*(2)H10 s(28.52%)p2.51(71.48%) 0.000212819 - 1.929671947
275 RY*(3)H10 s(67.94%)p0.47(32.06%) 0.000172172 - 1.769252620
276 RY*(4)H10 s(3.65%)p26.39(96.35%) 0.000061869 - 2.765769277
277 RY*(5)H10 s(0.87%)p99.99(99.13%) 0.000040549 - 2.626680594
278 RY*(1)H11 s(98.71%)p0.01(1.29%) 0.000535080 - 1.135350507
279 RY*(2)H11 s(1.05%)p94.03(98.95%) 0.000206114 - 1.915601627
280 RY*(3)H11 s(93.20%)p0.07(6.80%) 0.000162698 - 2.139828993
281 RY*(4)H11 s(5.97%)p15.75(94.03%) 0.000042953 - 2.647396113
282 RY*(5)H11 s(1.10%)p89.74(98.90%) 0.000047668 - 2.602376432
283 RY*(1)H12 s(97.53%)p0.03(2.47%) 0.000466776 - 1.167449828
284 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000210035 - 1.915976096
285 RY*(3)H12 s(95.19%)p0.05(4.81%) 0.000157326 - 2.134183744
286 RY*(4)H12 s(0.00%)p1.00(100.00%) 0.000050729 - 2.547192374
287 RY*(5)H12 s(7.31%)p12.68(92.69%) 0.000031668 - 2.646446710
288 RY*(1)H13 s(98.71%)p0.01(1.29%) 0.000535080 - 1.135350508
289 RY*(2)H13 s(1.05%)p94.03(98.95%) 0.000206114 - 1.915601627
290 RY*(3)H13 s(93.20%)p0.07(6.80%) 0.000162698 - 2.139828994
291 RY*(4)H13 s(5.97%)p15.75(94.03%) 0.000042953 - 2.647396112
292 RY*(5)H13 s(1.10%)p89.74(98.90%) 0.000047668 - 2.602376432
293 RY*(1)H14 s(99.07%)p0.01(0.93%) 0.000633199 - 1.568962873
294 RY*(2)H14 s(28.52%)p2.51(71.48%) 0.000212819 - 1.929671949
295 RY*(3)H14 s(67.94%)p0.47(32.06%) 0.000172172 - 1.769252615
296 RY*(4)H14 s(3.65%)p26.39(96.35%) 0.000061869 - 2.765769281
297 RY*(5)H14 s(0.87%)p99.99(99.13%) 0.000040549 - 2.626680594
298 RY*(1)C15 s(11.98%)p7.33(87.75%)d0.02(0.27%) 0.016061711 - 1.081862223
299 RY*(2)C15 s(5.44%)p12.47(67.84%)d4.91(26.72%) 0.005516291 - 1.770228564
300 RY*(3)C15 s(0.14%)p78.69(11.07%)d99.99(88.79%) 0.002226376 - 2.347362729
301 RY*(4)C15 s(2.57%)p17.54(45.05%)d20.39(52.38%) 0.001931507 - 2.187036855
302 RY*(5)C15 s(60.11%)p0.29(17.45%)d0.37(22.44%) 0.001374232 - 1.261247281
303 RY*(6)C15 s(0.85%)p74.17(63.03%)d42.51(36.12%) 0.000992593 - 1.151537732
304 RY*(7)C15 s(17.82%)p1.85(33.03%)d2.76(49.15%) 0.000427315 - 2.077833316
305 RY*(8)C15 s(1.33%)p35.86(47.78%)d38.19(50.89%) 0.000219124 - 1.651752740
306 RY*(9)C15 s(8.17%)p9.36(76.46%)d1.88(15.37%) 0.000098321 - 2.159638445
307 RY*(10)C15 s(23.28%)p0.31(7.31%)d2.98(69.41%) 0.000083280 - 7.024316807
308 RY*(11)C15 s(12.77%)p4.77(60.94%)d2.06(26.29%) 0.000053250 - 2.671897960
309 RY*(12)C15 s(14.89%)p5.05(75.15%)d0.67(9.97%) 0.000025952 - 2.813258840
310 RY*(13)C15 s(0.30%)p99.99(65.81%)d99.99(33.89%) 0.000024926 - 1.238652177
311 RY*(14)C15 s(0.27%)p99.99(84.03%)d57.48(15.70%) 0.000018260 - 1.489178878
312 RY*(15)C15 s(4.98%)p13.20(65.79%)d5.87(29.23%) 0.000022775 - 3.041714100
313 RY*(16)C15 s(1.00%)p7.21(7.23%)d91.47(91.77%) 0.000006879 - 3.153045201
314 RY*(17)C15 s(68.10%)p0.13(8.81%)d0.34(23.09%) 0.000004278 - 14.016772342
315 RY*(18)C15 s(1.18%)p12.89(15.26%)d70.56(83.56%) 0.000003938 - 3.125778019
316 RY*(19)C15 s(2.04%)p5.03(10.27%)d42.98(87.69%) 0.000005824 - 3.479035659
317 RY*(20)C15 s(1.42%)p11.11(15.80%)d58.22(82.78%) 0.000008691 - 2.864897896
318 RY*(21)C15 s(58.05%)p0.55(31.95%)d0.17(10.00%) 0.000006075 - 1.936718486
319 RY*(22)C15 s(3.37%)p0.75(2.53%)d27.94(94.10%) 0.000003282 - 3.449612264
320 RY*(1)C16 s(0.90%)p99.86(89.52%)d10.70(9.59%) 0.002681527 - 0.767077403
321 RY*(2)C16 s(0.02%)p99.99(85.20%)d99.99(14.78%) 0.001901449 - 0.930391730
322 RY*(3)C16 s(18.69%)p4.03(75.28%)d0.32(6.03%) 0.001327659 - 1.015998104
323 RY*(4)C16 s(22.95%)p0.69(15.85%)d2.67(61.19%) 0.000522156 - 1.331386268
324 RY*(5)C16 s(0.22%)p98.19(21.47%)d99.99(78.31%) 0.000372027 - 1.081855683
325 RY*(6)C16 s(29.26%)p1.47(43.06%)d0.95(27.69%) 0.000222571 - 1.315396325
326 RY*(7)C16 s(8.71%)p4.89(42.61%)d5.59(48.68%) 0.000188035 - 2.140929485
327 RY*(8)C16 s(5.41%)p1.87(10.10%)d15.62(84.50%) 0.000167135 - 1.507821933
328 RY*(9)C16 s(22.22%)p2.10(46.56%)d1.41(31.22%) 0.000141615 - 1.203815999
329 RY*(10)C16 s(4.07%)p19.84(80.79%)d3.72(15.14%) 0.000092596 - 2.861950425
330 RY*(11)C16 s(0.39%)p71.16(27.41%)d99.99(72.21%) 0.000040014 - 2.549210851
331 RY*(12)C16 s(14.59%)p2.57(37.57%)d3.28(47.84%) 0.000038624 - 1.670162019
332 RY*(13)C16 s(7.16%)p4.34(31.06%)d8.62(61.77%) 0.000027983 - 1.317319133
333 RY*(14)C16 s(2.37%)p11.86(28.07%)d29.39(69.56%) 0.000033291 - 2.041464900
334 RY*(15)C16 s(1.96%)p23.34(45.86%)d26.55(52.17%) 0.000012448 - 1.009285091
335 RY*(16)C16 s(47.36%)p0.88(41.85%)d0.23(10.79%) 0.000002198 - 1.409991536
336 RY*(17)C16 s(3.75%)p15.44(57.86%)d10.25(38.39%) 0.000006651 - 2.284254250
337 RY*(18)C16 s(5.52%)p15.92(87.95%)d1.18(6.53%) 0.000001979 - 2.732693040
338 RY*(19)C16 s(2.76%)p3.53(9.74%)d31.70(87.50%) 0.000000545 - 3.212390475
339 RY*(20)C16 s(0.47%)p25.96(12.25%)d99.99(87.28%) 0.000002422 - 3.040676733
340 RY*(21)C16 s(98.09%)p0.02(1.54%)d0.00(0.37%) 0.000000396 - 22.605307526
341 RY*(22)C16 s(3.13%)p2.83(8.86%)d28.10(88.01%) 0.000000965 - 3.279115548
342 RY*(1)H17 s(96.83%)p0.03(3.17%) 0.000954873 - 0.853724060
343 RY*(2)H17 s(40.16%)p1.49(59.84%) 0.000183841 - 2.085364649
344 RY*(3)H17 s(30.35%)p2.29(69.65%) 0.000128707 - 1.951511536
345 RY*(4)H17 s(30.31%)p2.30(69.69%) 0.000073655 - 2.123344404
346 RY*(5)H17 s(2.38%)p40.97(97.62%) 0.000037153 - 2.840864884
347 RY*(1)H18 s(97.41%)p0.03(2.59%) 0.000989049 - 0.839235315
348 RY*(2)H18 s(43.72%)p1.29(56.28%) 0.000183831 - 2.077656582
349 RY*(3)H18 s(28.89%)p2.46(71.11%) 0.000135780 - 1.953327759
350 RY*(4)H18 s(27.86%)p2.59(72.14%) 0.000075814 - 2.122689568
351 RY*(5)H18 s(2.15%)p45.54(97.85%) 0.000040378 - 2.860219710
352 RY*(1)O19 s(0.32%)p99.99(97.06%)d8.15(2.62%) 0.003360081 - 0.926357735
353 RY*(2)O19 s(0.18%)p99.99(89.93%)d56.49(9.89%) 0.001079626 - 0.801549225
354 RY*(3)O19 s(62.75%)p0.56(35.01%)d0.04(2.24%) 0.000683672 - 1.209032812
355 RY*(4)O19 s(14.84%)p4.19(62.22%)d1.55(22.94%) 0.000215135 - 1.476464829
356 RY*(5)O19 s(22.87%)p1.32(30.09%)d2.06(47.04%) 0.000131594 - 1.729033999
357 RY*(6)O19 s(5.43%)p3.69(20.03%)d13.74(74.54%) 0.000087834 - 1.937442210
358 RY*(7)O19 s(0.62%)p21.77(13.52%)d99.99(85.86%) 0.000086714 - 1.772479986
359 RY*(8)O19 s(0.69%)p99.99(83.30%)d23.12(16.01%) 0.000061794 - 3.010708524
360 RY*(9)O19 s(70.28%)p0.16(11.28%)d0.26(18.43%) 0.000034479 - 1.873971446
361 RY*(10)O19 s(2.63%)p28.92(76.07%)d8.09(21.30%) 0.000034586 - 1.346186195
362 RY*(11)O19 s(7.37%)p8.48(62.44%)d4.10(30.19%) 0.000008476 - 1.566057782
363 RY*(12)O19 s(1.78%)p54.58(97.00%)d0.69(1.22%) 0.000002111 - 4.874580830
364 RY*(13)O19 s(5.66%)p4.04(22.85%)d12.62(71.48%) 0.000009016 - 1.555571471
365 RY*(14)O19 s(0.81%)p0.99(0.80%)d99.99(98.39%) 0.000001190 - 6.738722452
366 RY*(15)O19 s(1.55%)p60.47(93.91%)d2.92(4.53%) 0.000004428 - 4.285999423
367 RY*(16)O19 s(0.61%)p1.49(0.91%)d99.99(98.48%) 0.000000388 - 6.610532261
368 RY*(17)O19 s(0.73%)p99.99(96.28%)d4.08(2.99%) 0.000004328 - 4.492791703
369 RY*(18)O19 s(0.40%)p2.87(1.15%)d99.99(98.45%) 0.000000391 - 6.655807138
370 RY*(19)O19 s(0.08%)p41.90(3.19%)d99.99(96.74%) 0.000003067 - 1.613376347
371 RY*(20)O19 s(0.04%)p85.98(3.17%)d99.99(96.79%) 0.000002248 - 6.626976603
372 RY*(21)O19 s(99.83%)p0.00(0.14%)d0.00(0.04%) 0.000000036 - 49.453064774
373 RY*(22)O19 s(0.57%)p1.71(0.97%)d99.99(98.46%) 0.000000847 - 6.535417259
374 RY*(1)O20 s(0.32%)p99.99(97.06%)d8.15(2.62%) 0.003360081 - 0.926357735
375 RY*(2)O20 s(0.18%)p99.99(89.93%)d56.49(9.89%) 0.001079626 - 0.801549225
376 RY*(3)O20 s(62.75%)p0.56(35.01%)d0.04(2.24%) 0.000683672 - 1.209032812
377 RY*(4)O20 s(14.84%)p4.19(62.22%)d1.55(22.94%) 0.000215135 - 1.476464829
378 RY*(5)O20 s(22.87%)p1.32(30.09%)d2.06(47.04%) 0.000131594 - 1.729033997
379 RY*(6)O20 s(5.43%)p3.69(20.03%)d13.74(74.54%) 0.000087834 - 1.937442212
380 RY*(7)O20 s(0.62%)p21.77(13.52%)d99.99(85.86%) 0.000086714 - 1.772479987
381 RY*(8)O20 s(0.69%)p99.99(83.30%)d23.12(16.01%) 0.000061794 - 3.010708523
382 RY*(9)O20 s(70.28%)p0.16(11.28%)d0.26(18.43%) 0.000034479 - 1.873971434
383 RY*(10)O20 s(2.63%)p28.92(76.07%)d8.09(21.30%) 0.000034586 - 1.346186189
384 RY*(11)O20 s(7.37%)p8.48(62.44%)d4.10(30.19%) 0.000008476 - 1.566057776
385 RY*(12)O20 s(1.78%)p54.58(97.00%)d0.69(1.22%) 0.000002111 - 4.874580831
386 RY*(13)O20 s(5.66%)p4.04(22.85%)d12.62(71.48%) 0.000009016 - 1.555571470
387 RY*(14)O20 s(0.81%)p0.99(0.80%)d99.99(98.39%) 0.000001190 - 6.738722454
388 RY*(15)O20 s(1.55%)p60.47(93.91%)d2.92(4.53%) 0.000004428 - 4.285999432
389 RY*(16)O20 s(0.61%)p1.49(0.91%)d99.99(98.48%) 0.000000388 - 6.610532263
390 RY*(17)O20 s(0.73%)p99.99(96.28%)d4.08(2.99%) 0.000004328 - 4.492791711
391 RY*(18)O20 s(0.40%)p2.87(1.15%)d99.99(98.45%) 0.000000391 - 6.655807138
392 RY*(19)O20 s(0.08%)p41.90(3.19%)d99.99(96.74%) 0.000003067 - 1.613376347
393 RY*(20)O20 s(0.04%)p85.98(3.17%)d99.99(96.79%) 0.000002248 - 6.626976603
394 RY*(21)O20 s(99.83%)p0.00(0.14%)d0.00(0.04%) 0.000000036 - 49.453064774
395 RY*(22)O20 s(0.57%)p1.71(0.97%)d99.99(98.46%) 0.000000847 - 6.535417259
396 RY*(1)H21 s(97.41%)p0.03(2.59%) 0.000989049 - 0.839235315
397 RY*(2)H21 s(43.72%)p1.29(56.28%) 0.000183831 - 2.077656582
398 RY*(3)H21 s(28.89%)p2.46(71.11%) 0.000135780 - 1.953327759
399 RY*(4)H21 s(27.86%)p2.59(72.14%) 0.000075814 - 2.122689568
400 RY*(5)H21 s(2.15%)p45.54(97.85%) 0.000040378 - 2.860219710
401 RY*(1)H22 s(96.83%)p0.03(3.17%) 0.000954873 - 0.853724060
402 RY*(2)H22 s(40.16%)p1.49(59.84%) 0.000183841 - 2.085364649
403 RY*(3)H22 s(30.35%)p2.29(69.65%) 0.000128707 - 1.951511536
404 RY*(4)H22 s(30.31%)p2.30(69.69%) 0.000073655 - 2.123344403
405 RY*(5)H22 s(2.38%)p40.97(97.62%) 0.000037153 - 2.840864886

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 445, 446 1.977326820 - -0.654987405
2 BD(1)C1-C16 447, 448 1.980777487 - -0.638295324
3 BD(1)C1-H21 449, 450 1.968705363 - -0.530852626
4 BD(1)C1-H22 451, 452 1.968630847 - -0.530591560
5 BD(1)C2-N3 453, 454 1.983073021 - -0.812830981
6 BD(1)C2-O20 455, 456 1.994575702 - -1.114745427
7 BD(2)C2-O20 457, 458 1.989382970 - -0.398912842
8 BD(1)N3-C4 459, 460 1.983400595 - -0.798188444
9 BD(1)N3-C15 461, 462 1.983073021 - -0.812830981
10 BD(1)C4-C5 463, 464 1.971937747 - -0.712880613
11 BD(2)C4-C5 465, 466 1.663479552 - -0.265057066
12 BD(1)C4-C9 467, 468 1.971851267 - -0.712890203
13 BD(1)C5-C6 469, 470 1.975742624 - -0.705343511
14 BD(1)C5-H14 471, 472 1.976940297 - -0.523310467
15 BD(1)C6-C7 473, 474 1.979043246 - -0.704444538
16 BD(2)C6-C7 475, 476 1.657919469 - -0.256681850
17 BD(1)C6-H13 477, 478 1.978940974 - -0.520859859
18 BD(1)C7-C8 479, 480 1.979042427 - -0.704444721
19 BD(1)C7-H12 481, 482 1.979436102 - -0.521379935
20 BD(1)C8-C9 483, 484 1.975742788 - -0.705344965
21 BD(2)C8-C9 485, 486 1.658359514 - -0.257332680
22 BD(1)C8-H11 487, 488 1.978940900 - -0.520859862
23 BD(1)C9-H10 489, 490 1.976938301 - -0.523309651
24 BD(1)C15-C16 491, 492 1.977326820 - -0.654987405
25 BD(1)C15-O19 493, 494 1.994575702 - -1.114745427
26 BD(2)C15-O19 495, 496 1.989382970 - -0.398912842
27 BD(1)C16-H17 497, 498 1.968630847 - -0.530591560
28 BD(1)C16-H18 499, 500 1.968705363 - -0.530852626
29 CR(1)C1 501 1.999228909 - -10.067024403
30 CR(1)C2 502 1.999357350 - -10.179176550
31 CR(1)N3 503 1.999138055 - -14.211682293
32 CR(1)C4 504 1.998932658 - -10.086760987
33 CR(1)C5 505 1.999039962 - -10.036859834
34 CR(1)C6 506 1.999157478 - -10.037158096
35 CR(1)C7 507 1.999150230 - -10.036163641
36 CR(1)C8 508 1.999157479 - -10.037158067
37 CR(1)C9 509 1.999039909 - -10.036860848
38 CR(1)C15 510 1.999357350 - -10.179176550
39 CR(1)C16 511 1.999228909 - -10.067024403
40 CR(1)O19 512 1.999731564 - -18.851411803
41 CR(1)O20 513 1.999731563 - -18.851411793
42 LP(1)N3 514 1.602055365 - -0.283976100
43 LP(1)O19 515 1.978364127 - -0.699740793
44 LP(2)O19 516 1.849669597 - -0.275051465
45 LP(1)O20 517 1.978364126 - -0.699740793
46 LP(2)O20 518 1.849669597 - -0.275051465
47 RY*(1)C1 519 0.002681527 - 0.767077403
48 RY*(2)C1 520 0.001901449 - 0.930391730
49 RY*(3)C1 521 0.001327659 - 1.015998104
50 RY*(4)C1 522 0.000522156 - 1.331386267
51 RY*(5)C1 523 0.000372027 - 1.081855684
52 RY*(6)C1 524 0.000222571 - 1.315396251
53 RY*(7)C1 525 0.000188035 - 2.140929611
54 RY*(8)C1 526 0.000167135 - 1.507821931
55 RY*(9)C1 527 0.000141615 - 1.203816064
56 RY*(10)C1 528 0.000092596 - 2.861950435
57 RY*(11)C1 529 0.000040014 - 2.549210932
58 RY*(12)C1 530 0.000038624 - 1.670162494
59 RY*(13)C1 531 0.000027983 - 1.317318594
60 RY*(14)C1 532 0.000033291 - 2.041464634
61 RY*(15)C1 533 0.000012448 - 1.009285127
62 RY*(16)C1 534 0.000002198 - 1.409990538
63 RY*(17)C1 535 0.000006651 - 2.284255512
64 RY*(18)C1 536 0.000001979 - 2.732692868
65 RY*(19)C1 537 0.000000545 - 3.212390530
66 RY*(20)C1 538 0.000002422 - 3.040676717
67 RY*(21)C1 539 0.000000396 - 22.605307428
68 RY*(22)C1 540 0.000000965 - 3.279115603
69 RY*(1)C2 541 0.016061711 - 1.081862223
70 RY*(2)C2 542 0.005516291 - 1.770228564
71 RY*(3)C2 543 0.002226376 - 2.347362729
72 RY*(4)C2 544 0.001931507 - 2.187036858
73 RY*(5)C2 545 0.001374232 - 1.261247281
74 RY*(6)C2 546 0.000992593 - 1.151537732
75 RY*(7)C2 547 0.000427315 - 2.077833340
76 RY*(8)C2 548 0.000219124 - 1.651752732
77 RY*(9)C2 549 0.000098321 - 2.159638722
78 RY*(10)C2 550 0.000083280 - 7.024316467
79 RY*(11)C2 551 0.000053250 - 2.671897818
80 RY*(12)C2 552 0.000025952 - 2.813259543
81 RY*(13)C2 553 0.000024926 - 1.238651910
82 RY*(14)C2 554 0.000018260 - 1.489178646
83 RY*(15)C2 555 0.000022775 - 3.041714108
84 RY*(16)C2 556 0.000006879 - 3.153045194
85 RY*(17)C2 557 0.000004278 - 14.016771343
86 RY*(18)C2 558 0.000003938 - 3.125778060
87 RY*(19)C2 559 0.000005824 - 3.479035827
88 RY*(20)C2 560 0.000008691 - 2.864898018
89 RY*(21)C2 561 0.000006075 - 1.936719200
90 RY*(22)C2 562 0.000003282 - 3.449612199
91 RY*(1)N3 563 0.006956054 - 0.839531370
92 RY*(2)N3 564 0.003910560 - 1.009894833
93 RY*(3)N3 565 0.003699968 - 0.829148310
94 RY*(4)N3 566 0.002383177 - 0.804852895
95 RY*(5)N3 567 0.001118362 - 1.191762361
96 RY*(6)N3 568 0.000807668 - 1.491215259
97 RY*(7)N3 569 0.000686180 - 2.145029266
98 RY*(8)N3 570 0.000598093 - 1.754435562
99 RY*(9)N3 571 0.000370568 - 1.976913723
100 RY*(10)N3 572 0.000290146 - 1.407537506
101 RY*(11)N3 573 0.000257765 - 1.612585142
102 RY*(12)N3 574 0.000169769 - 2.620549672
103 RY*(13)N3 575 0.000114665 - 2.485764192
104 RY*(14)N3 576 0.000093879 - 2.763845293
105 RY*(15)N3 577 0.000070740 - 4.146150979
106 RY*(16)N3 578 0.000045981 - 3.995592357
107 RY*(17)N3 579 0.000027496 - 4.269565094
108 RY*(18)N3 580 0.000016284 - 4.325758534
109 RY*(19)N3 581 0.000019643 - 4.644037257
110 RY*(20)N3 582 0.000001710 - 4.915424166
111 RY*(21)N3 583 0.000001684 - 3.925814943
112 RY*(22)N3 584 0.000000656 - 35.069697841
113 RY*(1)C4 585 0.006641593 - 1.185938795
114 RY*(2)C4 586 0.006143367 - 1.322383895
115 RY*(3)C4 587 0.002948690 - 1.219508617
116 RY*(4)C4 588 0.001176114 - 0.976855220
117 RY*(5)C4 589 0.000995379 - 3.296722604
118 RY*(6)C4 590 0.000776669 - 2.560493138
119 RY*(7)C4 591 0.000534507 - 2.591949534
120 RY*(8)C4 592 0.000497741 - 2.140257986
121 RY*(9)C4 593 0.000249977 - 3.042965868
122 RY*(10)C4 594 0.000193091 - 1.831410878
123 RY*(11)C4 595 0.000109573 - 2.355795388
124 RY*(12)C4 596 0.000096239 - 2.566853960
125 RY*(13)C4 597 0.000065981 - 3.106905712
126 RY*(14)C4 598 0.000065914 - 3.788583360
127 RY*(15)C4 599 0.000051749 - 1.932075277
128 RY*(16)C4 600 0.000036803 - 2.752812620
129 RY*(17)C4 601 0.000028789 - 0.863051836
130 RY*(18)C4 602 0.000024836 - 2.882307945
131 RY*(19)C4 603 0.000008013 - 2.381769514
132 RY*(20)C4 604 0.000003720 - 2.977490009
133 RY*(21)C4 605 0.000002423 - 2.725333940
134 RY*(22)C4 606 0.000002474 - 16.573730022
135 RY*(1)C5 607 0.005481493 - 1.316723911
136 RY*(2)C5 608 0.002233615 - 1.199056553
137 RY*(3)C5 609 0.001429344 - 0.862388358
138 RY*(4)C5 610 0.000865685 - 1.855841620
139 RY*(5)C5 611 0.000485395 - 2.017050058
140 RY*(6)C5 612 0.000413767 - 2.081472233
141 RY*(7)C5 613 0.000243620 - 1.665001037
142 RY*(8)C5 614 0.000172436 - 2.379310165
143 RY*(9)C5 615 0.000076933 - 1.380200208
144 RY*(10)C5 616 0.000084059 - 2.299788084
145 RY*(11)C5 617 0.000069430 - 1.811415246
146 RY*(12)C5 618 0.000049718 - 1.803250800
147 RY*(13)C5 619 0.000037537 - 3.486298316
148 RY*(14)C5 620 0.000017362 - 3.345519382
149 RY*(15)C5 621 0.000020455 - 1.392250075
150 RY*(16)C5 622 0.000019535 - 2.487099411
151 RY*(17)C5 623 0.000017103 - 2.670663940
152 RY*(18)C5 624 0.000000665 - 3.259680576
153 RY*(19)C5 625 0.000003561 - 2.774385604
154 RY*(20)C5 626 0.000002879 - 3.557270425
155 RY*(21)C5 627 0.000002048 - 2.157205785
156 RY*(22)C5 628 0.000001684 - 17.238050691
157 RY*(1)C6 629 0.006336360 - 1.257266399
158 RY*(2)C6 630 0.002154539 - 1.329635477
159 RY*(3)C6 631 0.000865451 - 0.475520012
160 RY*(4)C6 632 0.000687094 - 1.894199520
161 RY*(5)C6 633 0.000540921 - 1.786488203
162 RY*(6)C6 634 0.000400151 - 2.669218698
163 RY*(7)C6 635 0.000176919 - 2.623788342
164 RY*(8)C6 636 0.000132367 - 1.858444312
165 RY*(9)C6 637 0.000082903 - 1.698764414
166 RY*(10)C6 638 0.000049776 - 2.035454156
167 RY*(11)C6 639 0.000038550 - 2.721509224
168 RY*(12)C6 640 0.000037231 - 1.433820300
169 RY*(13)C6 641 0.000003645 - 1.164410178
170 RY*(14)C6 642 0.000012821 - 2.482446197
171 RY*(15)C6 643 0.000002018 - 19.181448373
172 RY*(16)C6 644 0.000002113 - 2.800884695
173 RY*(17)C6 645 0.000004293 - 2.897932088
174 RY*(18)C6 646 0.000005332 - 2.747113093
175 RY*(19)C6 647 0.000003847 - 0.965071261
176 RY*(20)C6 648 0.000004295 - 3.348697132
177 RY*(21)C6 649 0.000004450 - 1.548548942
178 RY*(22)C6 650 0.000000727 - 3.194959173
179 RY*(1)C7 651 0.006237255 - 1.278699543
180 RY*(2)C7 652 0.002199221 - 1.346192445
181 RY*(3)C7 653 0.000936177 - 0.465469675
182 RY*(4)C7 654 0.000701901 - 1.281866344
183 RY*(5)C7 655 0.000645614 - 1.960914558
184 RY*(6)C7 656 0.000369744 - 3.005786394
185 RY*(7)C7 657 0.000180829 - 2.126173769
186 RY*(8)C7 658 0.000112937 - 1.483312578
187 RY*(9)C7 659 0.000059340 - 2.655888565
188 RY*(10)C7 660 0.000044118 - 3.396820780
189 RY*(11)C7 661 0.000031643 - 2.097132262
190 RY*(12)C7 662 0.000027730 - 2.843934535
191 RY*(13)C7 663 0.000000977 - 2.786048679
192 RY*(14)C7 664 0.000000802 - 1.472153276
193 RY*(15)C7 665 0.000004572 - 1.283078566
194 RY*(16)C7 666 0.000002015 - 2.947309828
195 RY*(17)C7 667 0.000004819 - 2.094019760
196 RY*(18)C7 668 0.000000790 - 19.683700585
197 RY*(19)C7 669 0.000005125 - 0.406307594
198 RY*(20)C7 670 0.000000410 - 3.151410270
199 RY*(21)C7 671 0.000001699 - 2.847396042
200 RY*(22)C7 672 0.000001215 - 1.423728291
201 RY*(1)C8 673 0.006336433 - 1.257255764
202 RY*(2)C8 674 0.002154750 - 1.329781657
203 RY*(3)C8 675 0.000856048 - 0.462194154
204 RY*(4)C8 676 0.000687447 - 1.899243890
205 RY*(5)C8 677 0.000540789 - 1.786481984
206 RY*(6)C8 678 0.000399897 - 2.685963799
207 RY*(7)C8 679 0.000176916 - 2.623280979
208 RY*(8)C8 680 0.000132577 - 1.853999701
209 RY*(9)C8 681 0.000083001 - 1.696320359
210 RY*(10)C8 682 0.000049306 - 2.360367967
211 RY*(11)C8 683 0.000035297 - 2.295263464
212 RY*(12)C8 684 0.000040963 - 1.535588932
213 RY*(13)C8 685 0.000003004 - 1.459128406
214 RY*(14)C8 686 0.000002074 - 2.742681274
215 RY*(15)C8 687 0.000002241 - 19.564793160
216 RY*(16)C8 688 0.000010833 - 2.179125275
217 RY*(17)C8 689 0.000004310 - 2.874126786
218 RY*(18)C8 690 0.000005306 - 2.735172467
219 RY*(19)C8 691 0.000004685 - 1.150284642
220 RY*(20)C8 692 0.000004180 - 3.380937899
221 RY*(21)C8 693 0.000004702 - 1.431978451
222 RY*(22)C8 694 0.000002212 - 2.811817877
223 RY*(1)C9 695 0.005481126 - 1.316554442
224 RY*(2)C9 696 0.002224660 - 1.218618306
225 RY*(3)C9 697 0.001373923 - 0.837313634
226 RY*(4)C9 698 0.000857235 - 1.821877484
227 RY*(5)C9 699 0.000484031 - 2.062766977
228 RY*(6)C9 700 0.000414130 - 2.127541127
229 RY*(7)C9 701 0.000246329 - 1.631932149
230 RY*(8)C9 702 0.000172406 - 2.387026237
231 RY*(9)C9 703 0.000081932 - 1.759990307
232 RY*(10)C9 704 0.000069616 - 1.784621916
233 RY*(11)C9 705 0.000079069 - 1.944789535
234 RY*(12)C9 706 0.000050035 - 1.787340840
235 RY*(13)C9 707 0.000037378 - 3.656411779
236 RY*(14)C9 708 0.000028177 - 2.024527384
237 RY*(15)C9 709 0.000013192 - 4.496475697
238 RY*(16)C9 710 0.000019655 - 1.143299580
239 RY*(17)C9 711 0.000003631 - 2.812800794
240 RY*(18)C9 712 0.000011616 - 2.791833815
241 RY*(19)C9 713 0.000000691 - 3.320636361
242 RY*(20)C9 714 0.000002927 - 3.560052253
243 RY*(21)C9 715 0.000001709 - 16.812155709
244 RY*(22)C9 716 0.000003841 - 1.741634086
245 RY*(1)H10 717 0.000633199 - 1.568962873
246 RY*(2)H10 718 0.000212819 - 1.929671947
247 RY*(3)H10 719 0.000172172 - 1.769252620
248 RY*(4)H10 720 0.000061869 - 2.765769277
249 RY*(5)H10 721 0.000040549 - 2.626680594
250 RY*(1)H11 722 0.000535080 - 1.135350507
251 RY*(2)H11 723 0.000206114 - 1.915601627
252 RY*(3)H11 724 0.000162698 - 2.139828993
253 RY*(4)H11 725 0.000042953 - 2.647396113
254 RY*(5)H11 726 0.000047668 - 2.602376432
255 RY*(1)H12 727 0.000466776 - 1.167449828
256 RY*(2)H12 728 0.000210035 - 1.915976096
257 RY*(3)H12 729 0.000157326 - 2.134183744
258 RY*(4)H12 730 0.000050729 - 2.547192374
259 RY*(5)H12 731 0.000031668 - 2.646446710
260 RY*(1)H13 732 0.000535080 - 1.135350508
261 RY*(2)H13 733 0.000206114 - 1.915601627
262 RY*(3)H13 734 0.000162698 - 2.139828994
263 RY*(4)H13 735 0.000042953 - 2.647396112
264 RY*(5)H13 736 0.000047668 - 2.602376432
265 RY*(1)H14 737 0.000633199 - 1.568962873
266 RY*(2)H14 738 0.000212819 - 1.929671949
267 RY*(3)H14 739 0.000172172 - 1.769252615
268 RY*(4)H14 740 0.000061869 - 2.765769281
269 RY*(5)H14 741 0.000040549 - 2.626680594
270 RY*(1)C15 742 0.016061711 - 1.081862223
271 RY*(2)C15 743 0.005516291 - 1.770228564
272 RY*(3)C15 744 0.002226376 - 2.347362729
273 RY*(4)C15 745 0.001931507 - 2.187036855
274 RY*(5)C15 746 0.001374232 - 1.261247281
275 RY*(6)C15 747 0.000992593 - 1.151537732
276 RY*(7)C15 748 0.000427315 - 2.077833316
277 RY*(8)C15 749 0.000219124 - 1.651752740
278 RY*(9)C15 750 0.000098321 - 2.159638445
279 RY*(10)C15 751 0.000083280 - 7.024316807
280 RY*(11)C15 752 0.000053250 - 2.671897960
281 RY*(12)C15 753 0.000025952 - 2.813258840
282 RY*(13)C15 754 0.000024926 - 1.238652177
283 RY*(14)C15 755 0.000018260 - 1.489178878
284 RY*(15)C15 756 0.000022775 - 3.041714100
285 RY*(16)C15 757 0.000006879 - 3.153045201
286 RY*(17)C15 758 0.000004278 - 14.016772342
287 RY*(18)C15 759 0.000003938 - 3.125778019
288 RY*(19)C15 760 0.000005824 - 3.479035659
289 RY*(20)C15 761 0.000008691 - 2.864897896
290 RY*(21)C15 762 0.000006075 - 1.936718486
291 RY*(22)C15 763 0.000003282 - 3.449612264
292 RY*(1)C16 764 0.002681527 - 0.767077403
293 RY*(2)C16 765 0.001901449 - 0.930391730
294 RY*(3)C16 766 0.001327659 - 1.015998104
295 RY*(4)C16 767 0.000522156 - 1.331386268
296 RY*(5)C16 768 0.000372027 - 1.081855683
297 RY*(6)C16 769 0.000222571 - 1.315396325
298 RY*(7)C16 770 0.000188035 - 2.140929485
299 RY*(8)C16 771 0.000167135 - 1.507821933
300 RY*(9)C16 772 0.000141615 - 1.203815999
301 RY*(10)C16 773 0.000092596 - 2.861950425
302 RY*(11)C16 774 0.000040014 - 2.549210851
303 RY*(12)C16 775 0.000038624 - 1.670162019
304 RY*(13)C16 776 0.000027983 - 1.317319133
305 RY*(14)C16 777 0.000033291 - 2.041464900
306 RY*(15)C16 778 0.000012448 - 1.009285091
307 RY*(16)C16 779 0.000002198 - 1.409991536
308 RY*(17)C16 780 0.000006651 - 2.284254250
309 RY*(18)C16 781 0.000001979 - 2.732693040
310 RY*(19)C16 782 0.000000545 - 3.212390475
311 RY*(20)C16 783 0.000002422 - 3.040676733
312 RY*(21)C16 784 0.000000396 - 22.605307526
313 RY*(22)C16 785 0.000000965 - 3.279115548
314 RY*(1)H17 786 0.000954873 - 0.853724060
315 RY*(2)H17 787 0.000183841 - 2.085364649
316 RY*(3)H17 788 0.000128707 - 1.951511536
317 RY*(4)H17 789 0.000073655 - 2.123344404
318 RY*(5)H17 790 0.000037153 - 2.840864884
319 RY*(1)H18 791 0.000989049 - 0.839235315
320 RY*(2)H18 792 0.000183831 - 2.077656582
321 RY*(3)H18 793 0.000135780 - 1.953327759
322 RY*(4)H18 794 0.000075814 - 2.122689568
323 RY*(5)H18 795 0.000040378 - 2.860219710
324 RY*(1)O19 796 0.003360081 - 0.926357735
325 RY*(2)O19 797 0.001079626 - 0.801549225
326 RY*(3)O19 798 0.000683672 - 1.209032812
327 RY*(4)O19 799 0.000215135 - 1.476464829
328 RY*(5)O19 800 0.000131594 - 1.729033999
329 RY*(6)O19 801 0.000087834 - 1.937442210
330 RY*(7)O19 802 0.000086714 - 1.772479986
331 RY*(8)O19 803 0.000061794 - 3.010708524
332 RY*(9)O19 804 0.000034479 - 1.873971446
333 RY*(10)O19 805 0.000034586 - 1.346186195
334 RY*(11)O19 806 0.000008476 - 1.566057782
335 RY*(12)O19 807 0.000002111 - 4.874580830
336 RY*(13)O19 808 0.000009016 - 1.555571471
337 RY*(14)O19 809 0.000001190 - 6.738722452
338 RY*(15)O19 810 0.000004428 - 4.285999423
339 RY*(16)O19 811 0.000000388 - 6.610532261
340 RY*(17)O19 812 0.000004328 - 4.492791703
341 RY*(18)O19 813 0.000000391 - 6.655807138
342 RY*(19)O19 814 0.000003067 - 1.613376347
343 RY*(20)O19 815 0.000002248 - 6.626976603
344 RY*(21)O19 816 0.000000036 - 49.453064774
345 RY*(22)O19 817 0.000000847 - 6.535417259
346 RY*(1)O20 818 0.003360081 - 0.926357735
347 RY*(2)O20 819 0.001079626 - 0.801549225
348 RY*(3)O20 820 0.000683672 - 1.209032812
349 RY*(4)O20 821 0.000215135 - 1.476464829
350 RY*(5)O20 822 0.000131594 - 1.729033997
351 RY*(6)O20 823 0.000087834 - 1.937442212
352 RY*(7)O20 824 0.000086714 - 1.772479987
353 RY*(8)O20 825 0.000061794 - 3.010708523
354 RY*(9)O20 826 0.000034479 - 1.873971434
355 RY*(10)O20 827 0.000034586 - 1.346186189
356 RY*(11)O20 828 0.000008476 - 1.566057776
357 RY*(12)O20 829 0.000002111 - 4.874580831
358 RY*(13)O20 830 0.000009016 - 1.555571470
359 RY*(14)O20 831 0.000001190 - 6.738722454
360 RY*(15)O20 832 0.000004428 - 4.285999432
361 RY*(16)O20 833 0.000000388 - 6.610532263
362 RY*(17)O20 834 0.000004328 - 4.492791711
363 RY*(18)O20 835 0.000000391 - 6.655807138
364 RY*(19)O20 836 0.000003067 - 1.613376347
365 RY*(20)O20 837 0.000002248 - 6.626976603
366 RY*(21)O20 838 0.000000036 - 49.453064774
367 RY*(22)O20 839 0.000000847 - 6.535417259
368 RY*(1)H21 840 0.000989049 - 0.839235315
369 RY*(2)H21 841 0.000183831 - 2.077656582
370 RY*(3)H21 842 0.000135780 - 1.953327759
371 RY*(4)H21 843 0.000075814 - 2.122689568
372 RY*(5)H21 844 0.000040378 - 2.860219710
373 RY*(1)H22 845 0.000954873 - 0.853724060
374 RY*(2)H22 846 0.000183841 - 2.085364649
375 RY*(3)H22 847 0.000128707 - 1.951511536
376 RY*(4)H22 848 0.000073655 - 2.123344403
377 RY*(5)H22 849 0.000037153 - 2.840864886
378 BD*(1)C1-C2 0.064707054 - 0.354755565
379 BD*(1)C1-C16 0.009186742 - 0.354040929
380 BD*(1)C1-H21 0.011138620 - 0.373049894
381 BD*(1)C1-H22 0.010950247 - 0.373059105
382 BD*(1)C2-N3 0.101417296 - 0.380069046
383 BD*(1)C2-O20 0.011431161 - 0.610936918
384 BD*(2)C2-O20 0.226561697 - -0.007109105
385 BD*(1)N3-C4 0.042936878 - 0.371211797
386 BD*(1)N3-C15 0.101417296 - 0.380069046
387 BD*(1)C4-C5 0.024382654 - 0.559104824
388 BD*(2)C4-C5 0.368773872 - 0.020807925
389 BD*(1)C4-C9 0.024393341 - 0.559143697
390 BD*(1)C5-C6 0.014616083 - 0.567929913
391 BD*(1)C5-H14 0.012829837 - 0.432982369
392 BD*(1)C6-C7 0.016046438 - 0.568127769
393 BD*(2)C6-C7 0.331104067 - 0.024969354
394 BD*(1)C6-H13 0.013673394 - 0.429545564
395 BD*(1)C7-C8 0.016046134 - 0.568128355
396 BD*(1)C7-H12 0.013913470 - 0.431031128
397 BD*(1)C8-C9 0.014617019 - 0.567931297
398 BD*(2)C8-C9 0.321800655 - 0.025637191
399 BD*(1)C8-H11 0.013673864 - 0.429544693
400 BD*(1)C9-H10 0.012829041 - 0.432984600
401 BD*(1)C15-C16 0.064707054 - 0.354755565
402 BD*(1)C15-O19 0.011431161 - 0.610936918
403 BD*(2)C15-O19 0.226561697 - -0.007109105
404 BD*(1)C16-H17 0.010950247 - 0.373059105
405 BD*(1)C16-H18 0.011138620 - 0.373049894

Quote

WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT.