WebMO Job Summary

385030: C8H9O3N2(+1) ortho nitration arenium acetanilide 2, 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 C8H9N2O3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -645.268235477 Hartree
Dipole Moment 3.2883 Debye
Server class (386613)
CPU time 994.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.1413873 0.03807258220
b 0.6575906 0.02193486135
c 0.4332508 0.01445169111

Partial Charges

Atom Symbol Charge
1 C -0.672539  
2 C 0.720510  
3 N -0.311136  
4 C 0.728857  
5 C -0.012600  
6 C -0.201738  
7 C -0.103272  
8 C -0.208966  
9 C -0.280263  
10 H 0.220694  
11 N 0.217760  
12 O -0.105178  
13 O -0.182747  
14 H 0.169375  
15 H 0.149889  
16 H 0.162192  
17 H 0.190522  
18 H 0.320707  
19 O -0.346149  
20 H 0.189273  
21 H 0.177919  
22 H 0.176891  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.34917
2 - 2 - -19.34483
3 - 2 - -19.29243
4 - 2 - -14.73801
5 - 2 - -14.56505
6 - 2 - -10.47143
7 - 2 - -10.47053
8 - 2 - -10.44812
9 - 2 - -10.4013
10 - 2 - -10.38859
11 - 2 - -10.37166
12 - 2 - -10.37017
13 - 2 - -10.33093
14 - 2 - -1.42445
15 - 2 - -1.25639
16 - 2 - -1.24772
17 - 2 - -1.16398
18 - 2 - -1.06418
19 - 2 - -0.99522
20 - 2 - -0.9634
21 - 2 - -0.91722
22 - 2 - -0.87247
23 - 2 - -0.83062
24 - 2 - -0.81235
25 - 2 - -0.76805
26 - 2 - -0.75401
27 - 2 - -0.73712
28 - 2 - -0.72017
29 - 2 - -0.70377
30 - 2 - -0.68522
31 - 2 - -0.67046
32 - 2 - -0.6538
33 - 2 - -0.63991
34 - 2 - -0.63549
35 - 2 - -0.62065
36 - 2 - -0.60349
37 - 2 - -0.58189
38 - 2 - -0.56777
39 - 2 - -0.56203
40 - 2 - -0.5535
41 - 2 - -0.53557
42 - 2 - -0.52123
43 - 2 - -0.50158
44 - 2 - -0.49166
45 - 2 - -0.48606
46 - 2 - -0.44873
47 - 2 - -0.44024
48 - 0 - -0.30684
49 - 0 - -0.25358
50 - 0 - -0.20871
51 - 0 - -0.15758
52 - 0 - -0.14417
53 - 0 - -0.13064
54 - 0 - -0.11725
55 - 0 - -0.10608
56 - 0 - -0.09839
57 - 0 - -0.08964
58 - 0 - -0.08446
59 - 0 - -0.07649
60 - 0 - -0.07115
61 - 0 - -0.06105
62 - 0 - -0.05856
63 - 0 - -0.05194
64 - 0 - -0.05071
65 - 0 - -0.04228
66 - 0 - -0.03585
67 - 0 - -0.03345
68 - 0 - -0.02245
69 - 0 - -0.01688
70 - 0 - -0.00962
71 - 0 - -0.00716
72 - 0 - -0.00182
73 - 0 - 0.00255
74 - 0 - 0.01157
75 - 0 - 0.01438
76 - 0 - 0.01704
77 - 0 - 0.02036
78 - 0 - 0.02558
79 - 0 - 0.03201
80 - 0 - 0.03415
81 - 0 - 0.04064
82 - 0 - 0.04966
83 - 0 - 0.05436
84 - 0 - 0.05777
85 - 0 - 0.0603
86 - 0 - 0.06293
87 - 0 - 0.06798
88 - 0 - 0.07218
89 - 0 - 0.08179
90 - 0 - 0.0882
91 - 0 - 0.09276
92 - 0 - 0.09373
93 - 0 - 0.09528
94 - 0 - 0.10055
95 - 0 - 0.10272
96 - 0 - 0.10944
97 - 0 - 0.11631
98 - 0 - 0.12042
99 - 0 - 0.12573
100 - 0 - 0.13431
101 - 0 - 0.13869
102 - 0 - 0.14384
103 - 0 - 0.1514
104 - 0 - 0.15616
105 - 0 - 0.15873
106 - 0 - 0.16495
107 - 0 - 0.168
108 - 0 - 0.17014
109 - 0 - 0.17399
110 - 0 - 0.18376
111 - 0 - 0.1883
112 - 0 - 0.20281
113 - 0 - 0.20535
114 - 0 - 0.20975
115 - 0 - 0.22063
116 - 0 - 0.22578
117 - 0 - 0.23144
118 - 0 - 0.24324
119 - 0 - 0.24938
120 - 0 - 0.25772
121 - 0 - 0.27835
122 - 0 - 0.28323
123 - 0 - 0.29351
124 - 0 - 0.30083
125 - 0 - 0.31534
126 - 0 - 0.32045
127 - 0 - 0.32541
128 - 0 - 0.33466
129 - 0 - 0.33835
130 - 0 - 0.3495
131 - 0 - 0.35516
132 - 0 - 0.37059
133 - 0 - 0.37607
134 - 0 - 0.38593
135 - 0 - 0.38861
136 - 0 - 0.39605
137 - 0 - 0.40366
138 - 0 - 0.41467
139 - 0 - 0.43047
140 - 0 - 0.43399
141 - 0 - 0.44497
142 - 0 - 0.44719
143 - 0 - 0.45422
144 - 0 - 0.47191
145 - 0 - 0.48559
146 - 0 - 0.489
147 - 0 - 0.49178
148 - 0 - 0.49402
149 - 0 - 0.50473
150 - 0 - 0.50935
151 - 0 - 0.51905
152 - 0 - 0.52593
153 - 0 - 0.52981
154 - 0 - 0.55179
155 - 0 - 0.55735
156 - 0 - 0.56159
157 - 0 - 0.56531
158 - 0 - 0.58167
159 - 0 - 0.5957
160 - 0 - 0.60238
161 - 0 - 0.60836
162 - 0 - 0.61409
163 - 0 - 0.62726
164 - 0 - 0.63766
165 - 0 - 0.64162
166 - 0 - 0.65143
167 - 0 - 0.66658
168 - 0 - 0.66974
169 - 0 - 0.6957
170 - 0 - 0.70453
171 - 0 - 0.71625
172 - 0 - 0.7236
173 - 0 - 0.72588
174 - 0 - 0.74505
175 - 0 - 0.76192
176 - 0 - 0.77634
177 - 0 - 0.81854
178 - 0 - 0.82086
179 - 0 - 0.82903
180 - 0 - 0.84897
181 - 0 - 0.86953
182 - 0 - 0.87652
183 - 0 - 0.88903
184 - 0 - 0.8976
185 - 0 - 0.91179
186 - 0 - 0.91993
187 - 0 - 0.92402
188 - 0 - 0.94905
189 - 0 - 0.95274
190 - 0 - 0.95971
191 - 0 - 0.96698
192 - 0 - 0.99109
193 - 0 - 0.99429
194 - 0 - 1.00219
195 - 0 - 1.00339
196 - 0 - 1.00883
197 - 0 - 1.02453
198 - 0 - 1.03237
199 - 0 - 1.05267
200 - 0 - 1.06013
201 - 0 - 1.07758
202 - 0 - 1.08136
203 - 0 - 1.09512
204 - 0 - 1.09958
205 - 0 - 1.11604
206 - 0 - 1.1219
207 - 0 - 1.14372
208 - 0 - 1.14841
209 - 0 - 1.15352
210 - 0 - 1.16429
211 - 0 - 1.17615
212 - 0 - 1.18903
213 - 0 - 1.20458
214 - 0 - 1.21252
215 - 0 - 1.24868
216 - 0 - 1.26409
217 - 0 - 1.2951
218 - 0 - 1.29863
219 - 0 - 1.30169
220 - 0 - 1.31364
221 - 0 - 1.32463
222 - 0 - 1.35125
223 - 0 - 1.37013
224 - 0 - 1.38729
225 - 0 - 1.40244
226 - 0 - 1.41129
227 - 0 - 1.42695
228 - 0 - 1.44225
229 - 0 - 1.4594
230 - 0 - 1.46477
231 - 0 - 1.49158
232 - 0 - 1.50822
233 - 0 - 1.5085
234 - 0 - 1.53692
235 - 0 - 1.55485
236 - 0 - 1.56559
237 - 0 - 1.57532
238 - 0 - 1.61298
239 - 0 - 1.64591
240 - 0 - 1.65674
241 - 0 - 1.65846
242 - 0 - 1.69063
243 - 0 - 1.71685
244 - 0 - 1.72958
245 - 0 - 1.75923
246 - 0 - 1.79186
247 - 0 - 1.80301
248 - 0 - 1.83244
249 - 0 - 1.84194
250 - 0 - 1.86037
251 - 0 - 1.87262
252 - 0 - 1.89649
253 - 0 - 1.93384
254 - 0 - 1.9617
255 - 0 - 1.98929
256 - 0 - 2.02744
257 - 0 - 2.04977
258 - 0 - 2.06841
259 - 0 - 2.08318
260 - 0 - 2.08716
261 - 0 - 2.10341
262 - 0 - 2.1312
263 - 0 - 2.18035
264 - 0 - 2.19123
265 - 0 - 2.20965
266 - 0 - 2.24329
267 - 0 - 2.24846
268 - 0 - 2.33534
269 - 0 - 2.36915
270 - 0 - 2.398
271 - 0 - 2.40311
272 - 0 - 2.43027
273 - 0 - 2.44336
274 - 0 - 2.455
275 - 0 - 2.47284
276 - 0 - 2.4791
277 - 0 - 2.50064
278 - 0 - 2.51285
279 - 0 - 2.54869
280 - 0 - 2.56738
281 - 0 - 2.58955
282 - 0 - 2.59865
283 - 0 - 2.61322
284 - 0 - 2.64038
285 - 0 - 2.64685
286 - 0 - 2.67667
287 - 0 - 2.6883
288 - 0 - 2.7112
289 - 0 - 2.72005
290 - 0 - 2.7493
291 - 0 - 2.7602
292 - 0 - 2.78394
293 - 0 - 2.85756
294 - 0 - 2.88546
295 - 0 - 2.92321
296 - 0 - 2.96014
297 - 0 - 2.99232
298 - 0 - 3.00631
299 - 0 - 3.01743
300 - 0 - 3.02808
301 - 0 - 3.05016
302 - 0 - 3.06411
303 - 0 - 3.09066
304 - 0 - 3.09631
305 - 0 - 3.12445
306 - 0 - 3.13678
307 - 0 - 3.15595
308 - 0 - 3.17071
309 - 0 - 3.20808
310 - 0 - 3.22681
311 - 0 - 3.24595
312 - 0 - 3.25362
313 - 0 - 3.26955
314 - 0 - 3.28651
315 - 0 - 3.29605
316 - 0 - 3.3003
317 - 0 - 3.30866
318 - 0 - 3.336
319 - 0 - 3.35725
320 - 0 - 3.36074
321 - 0 - 3.37996
322 - 0 - 3.39069
323 - 0 - 3.41897
324 - 0 - 3.42927
325 - 0 - 3.435
326 - 0 - 3.44529
327 - 0 - 3.48549
328 - 0 - 3.49683
329 - 0 - 3.52903
330 - 0 - 3.53617
331 - 0 - 3.55015
332 - 0 - 3.58722
333 - 0 - 3.59475
334 - 0 - 3.61046
335 - 0 - 3.63863
336 - 0 - 3.65583
337 - 0 - 3.67573
338 - 0 - 3.70414
339 - 0 - 3.74097
340 - 0 - 3.76908
341 - 0 - 3.77147
342 - 0 - 3.77648
343 - 0 - 3.82514
344 - 0 - 3.83423
345 - 0 - 3.97369
346 - 0 - 4.04236
347 - 0 - 4.0451
348 - 0 - 4.1337
349 - 0 - 4.19075
350 - 0 - 4.20568
351 - 0 - 4.23384
352 - 0 - 4.34098
353 - 0 - 4.39779
354 - 0 - 4.47192
355 - 0 - 4.57254
356 - 0 - 4.66298
357 - 0 - 4.66795
358 - 0 - 4.78239
359 - 0 - 4.78525
360 - 0 - 4.80441
361 - 0 - 4.83499
362 - 0 - 4.86084
363 - 0 - 4.87831
364 - 0 - 4.90442
365 - 0 - 4.91824
366 - 0 - 4.9273
367 - 0 - 4.94658
368 - 0 - 4.98114
369 - 0 - 5.15207
370 - 0 - 5.17005
371 - 0 - 5.27237
372 - 0 - 5.28474
373 - 0 - 5.38411
374 - 0 - 5.53953
375 - 0 - 5.77373
376 - 0 - 5.94899
377 - 0 - 6.16191
378 - 0 - 6.56593
379 - 0 - 6.6168
380 - 0 - 6.64439
381 - 0 - 6.64905
382 - 0 - 6.68541
383 - 0 - 6.74281
384 - 0 - 6.76893
385 - 0 - 6.80081
386 - 0 - 6.86895
387 - 0 - 6.89259
388 - 0 - 6.9988
389 - 0 - 7.06977
390 - 0 - 7.09441
391 - 0 - 7.1067
392 - 0 - 7.14303
393 - 0 - 23.52576
394 - 0 - 23.69639
395 - 0 - 23.75435
396 - 0 - 23.82391
397 - 0 - 23.86
398 - 0 - 23.9051
399 - 0 - 23.93801
400 - 0 - 24.08114
401 - 0 - 35.35278
402 - 0 - 35.50932
403 - 0 - 49.75589
404 - 0 - 49.84237
405 - 0 - 49.86179
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.67971  
2 C 0.72521  
3 N -0.56489  
4 C 0.36702  
5 C -0.27738  
6 C 0.00994  
7 C -0.22052  
8 C -0.07444  
9 C -0.16541  
10 H 0.30300  
11 N 0.51619  
12 O -0.27633  
13 O -0.37297  
14 H 0.25410  
15 H 0.25055  
16 H 0.24040  
17 H 0.28249  
18 H 0.44074  
19 O -0.51070  
20 H 0.26087  
21 H 0.24689  
22 H 0.24495  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999251911 - -10.190543467
2 C1 Val(2S) 1.121667470 - -0.428652598
3 C1 Ryd(4S) 0.000313166 - 0.944463327
4 C1 Ryd(3S) 0.000188572 - 0.512806901
5 C1 Ryd(5S) 0.000001376 - 23.246924688
6 C1 Val(2p) 1.174020010 - -0.269480367
7 C1 Ryd(4p) 0.001900892 - 0.535030222
8 C1 Ryd(3p) 0.000235567 - 0.155707307
9 C1 Ryd(5p) 0.000068329 - 2.910626890
10 C1 Val(2p) 1.150057241 - -0.265642571
11 C1 Ryd(4p) 0.001732414 - 0.503710805
12 C1 Ryd(3p) 0.000157447 - 0.221576853
13 C1 Ryd(5p) 0.000031398 - 2.818567419
14 C1 Val(2p) 1.222607680 - -0.268400364
15 C1 Ryd(4p) 0.000277891 - 0.446576551
16 C1 Ryd(3p) 0.000051906 - 0.121949260
17 C1 Ryd(5p) 0.000021354 - 2.886757527
18 C1 Ryd(3d) 0.002281275 - 1.600438775
19 C1 Ryd(4d) 0.000072950 - 3.113688610
20 C1 Ryd(3d) 0.001188016 - 1.066851571
21 C1 Ryd(4d) 0.000156563 - 2.765223129
22 C1 Ryd(3d) 0.001058705 - 1.359826352
23 C1 Ryd(4d) 0.000081886 - 3.036448451
24 C1 Ryd(3d) 0.000478799 - 1.286234445
25 C1 Ryd(4d) 0.000149348 - 2.980760741
26 C1 Ryd(3d) 0.001625784 - 1.437705966
27 C1 Ryd(4d) 0.000028271 - 3.091350175
28 C2 Cor(1S) 1.999435202 - -10.352262747
29 C2 Val(2S) 0.810928362 - -0.334410093
30 C2 Ryd(3S) 0.004596690 - 0.573608199
31 C2 Ryd(4S) 0.000181025 - 2.820766000
32 C2 Ryd(5S) 0.000036967 - 20.369985806
33 C2 Val(2p) 0.834919978 - -0.218728785
34 C2 Ryd(4p) 0.004588086 - 1.100086368
35 C2 Ryd(3p) 0.000396977 - 0.480703520
36 C2 Ryd(5p) 0.000143284 - 2.205096402
37 C2 Val(2p) 0.840936356 - -0.197157752
38 C2 Ryd(4p) 0.016951162 - 1.031583108
39 C2 Ryd(3p) 0.000760534 - 0.550509169
40 C2 Ryd(5p) 0.000099642 - 2.282277610
41 C2 Val(2p) 0.752775607 - -0.296499844
42 C2 Ryd(4p) 0.001326274 - 0.620175814
43 C2 Ryd(3p) 0.000464641 - 0.315758187
44 C2 Ryd(5p) 0.000197943 - 2.236418110
45 C2 Ryd(4d) 0.001935200 - 3.266924560
46 C2 Ryd(3d) 0.000035998 - 3.128346269
47 C2 Ryd(4d) 0.000674255 - 2.534786137
48 C2 Ryd(3d) 0.000080059 - 2.216634818
49 C2 Ryd(4d) 0.001235000 - 2.734756431
50 C2 Ryd(3d) 0.000057872 - 2.363370102
51 C2 Ryd(4d) 0.001499932 - 3.189751640
52 C2 Ryd(3d) 0.000040528 - 2.928360211
53 C2 Ryd(4d) 0.000360571 - 2.726596375
54 C2 Ryd(3d) 0.000135274 - 2.453853771
55 N3 Cor(1S) 1.999192770 - -14.388655106
56 N3 Val(2S) 1.277555718 - -0.757335830
57 N3 Ryd(4S) 0.001431246 - 1.481978313
58 N3 Ryd(3S) 0.000095081 - 0.937124861
59 N3 Ryd(5S) 0.000001761 - 34.995458777
60 N3 Val(2p) 1.326850980 - -0.467097513
61 N3 Ryd(4p) 0.002430145 - 1.033387617
62 N3 Ryd(3p) 0.000439461 - 0.803807004
63 N3 Ryd(5p) 0.000094896 - 4.305474068
64 N3 Val(2p) 1.426314562 - -0.465865893
65 N3 Ryd(4p) 0.004639468 - 0.908436888
66 N3 Ryd(3p) 0.000215604 - 0.584304303
67 N3 Ryd(5p) 0.000035953 - 4.347448097
68 N3 Val(2p) 1.514719452 - -0.464216389
69 N3 Ryd(3p) 0.003029635 - 0.417417127
70 N3 Ryd(4p) 0.000576626 - 0.558055965
71 N3 Ryd(5p) 0.000011570 - 3.697785273
72 N3 Ryd(3d) 0.001881969 - 1.669813789
73 N3 Ryd(4d) 0.000095240 - 4.907878742
74 N3 Ryd(3d) 0.000616157 - 1.201694866
75 N3 Ryd(4d) 0.000081850 - 4.664237779
76 N3 Ryd(3d) 0.000689473 - 1.119427251
77 N3 Ryd(4d) 0.000047279 - 4.562547386
78 N3 Ryd(3d) 0.001685785 - 1.650605162
79 N3 Ryd(4d) 0.000278864 - 4.974547233
80 N3 Ryd(3d) 0.001852779 - 1.353538795
81 N3 Ryd(4d) 0.000028749 - 4.705939460
82 C4 Cor(1S) 1.999107879 - -10.332454297
83 C4 Val(2S) 0.852626701 - -0.376694829
84 C4 Ryd(3S) 0.001756232 - 0.697057462
85 C4 Ryd(4S) 0.000154660 - 2.963533215
86 C4 Ryd(5S) 0.000014149 - 19.443686795
87 C4 Val(2p) 0.908490024 - -0.257318396
88 C4 Ryd(4p) 0.006933143 - 0.851836704
89 C4 Ryd(3p) 0.000363428 - 0.680599446
90 C4 Ryd(5p) 0.000122647 - 3.093661524
91 C4 Val(2p) 1.029656311 - -0.282388266
92 C4 Ryd(4p) 0.005249291 - 0.918498717
93 C4 Ryd(3p) 0.000414536 - 0.497174417
94 C4 Ryd(5p) 0.000121924 - 3.070451927
95 C4 Val(2p) 0.819822570 - -0.333993778
96 C4 Ryd(4p) 0.001172688 - 0.459699994
97 C4 Ryd(3p) 0.000418115 - 0.393372166
98 C4 Ryd(5p) 0.000054671 - 2.519240551
99 C4 Ryd(3d) 0.000710937 - 2.150455379
100 C4 Ryd(4d) 0.000856590 - 3.234015003
101 C4 Ryd(3d) 0.000633632 - 1.882062982
102 C4 Ryd(4d) 0.000341474 - 2.451570722
103 C4 Ryd(3d) 0.000793999 - 1.907482876
104 C4 Ryd(4d) 0.000237999 - 2.470144651
105 C4 Ryd(3d) 0.000700406 - 2.246876201
106 C4 Ryd(4d) 0.000937635 - 3.328508052
107 C4 Ryd(3d) 0.000817822 - 2.011678994
108 C4 Ryd(4d) 0.000475260 - 2.596814900
109 C5 Cor(1S) 1.999019033 - -10.224201315
110 C5 Val(2S) 0.960898577 - -0.368735814
111 C5 Ryd(4S) 0.002050528 - 0.844391763
112 C5 Ryd(3S) 0.000079492 - 0.718446493
113 C5 Ryd(5S) 0.000013683 - 21.651356788
114 C5 Val(2p) 1.193806403 - -0.269557095
115 C5 Ryd(4p) 0.005515651 - 1.035623279
116 C5 Ryd(3p) 0.000260428 - 0.477301662
117 C5 Ryd(5p) 0.000106960 - 3.206455262
118 C5 Val(2p) 1.077701910 - -0.259938285
119 C5 Ryd(4p) 0.004618381 - 0.838509954
120 C5 Ryd(3p) 0.000340208 - 0.413487302
121 C5 Ryd(5p) 0.000126874 - 3.060551787
122 C5 Val(2p) 1.025499239 - -0.303983257
123 C5 Ryd(4p) 0.001311306 - 0.414764739
124 C5 Ryd(3p) 0.000324419 - 0.212373760
125 C5 Ryd(5p) 0.000047630 - 2.651021828
126 C5 Ryd(3d) 0.000695582 - 1.916217905
127 C5 Ryd(4d) 0.000543092 - 3.443472421
128 C5 Ryd(3d) 0.000751151 - 1.137070469
129 C5 Ryd(4d) 0.000063703 - 2.940808336
130 C5 Ryd(3d) 0.000576153 - 1.265987167
131 C5 Ryd(4d) 0.000090785 - 3.023226919
132 C5 Ryd(3d) 0.001091909 - 1.825354976
133 C5 Ryd(4d) 0.000469884 - 3.403435920
134 C5 Ryd(3d) 0.001330296 - 1.519278625
135 C5 Ryd(4d) 0.000048230 - 3.155440239
136 C6 Cor(1S) 1.999180228 - -10.256388785
137 C6 Val(2S) 0.981209151 - -0.392624569
138 C6 Ryd(3S) 0.000712161 - 1.372666501
139 C6 Ryd(4S) 0.000128839 - 2.239910167
140 C6 Ryd(5S) 0.000011851 - 19.485503150
141 C6 Val(2p) 1.038422243 - -0.236985110
142 C6 Ryd(4p) 0.003562121 - 0.668088526
143 C6 Ryd(3p) 0.000401167 - 0.532501909
144 C6 Ryd(5p) 0.000149222 - 3.206305580
145 C6 Val(2p) 1.155624147 - -0.257810348
146 C6 Ryd(4p) 0.006667715 - 0.848604304
147 C6 Ryd(3p) 0.000232128 - 0.326981463
148 C6 Ryd(5p) 0.000030611 - 3.207329604
149 C6 Val(2p) 0.797238529 - -0.302319059
150 C6 Ryd(4p) 0.000685452 - 0.392977463
151 C6 Ryd(3p) 0.000130145 - 0.372927531
152 C6 Ryd(5p) 0.000028213 - 2.431118757
153 C6 Ryd(3d) 0.000941187 - 1.754801282
154 C6 Ryd(4d) 0.000411494 - 3.317864511
155 C6 Ryd(3d) 0.000433642 - 1.247337981
156 C6 Ryd(4d) 0.000128676 - 2.955095791
157 C6 Ryd(3d) 0.000765989 - 1.143245180
158 C6 Ryd(4d) 0.000059902 - 2.888805774
159 C6 Ryd(3d) 0.001033399 - 1.987458375
160 C6 Ryd(4d) 0.000696393 - 3.429457586
161 C6 Ryd(3d) 0.001123739 - 1.500683287
162 C6 Ryd(4d) 0.000051755 - 3.071845607
163 C7 Cor(1S) 1.999079894 - -10.223180020
164 C7 Val(2S) 0.965888124 - -0.366184450
165 C7 Ryd(3S) 0.001419700 - 0.856320057
166 C7 Ryd(4S) 0.000082885 - 1.099521150
167 C7 Ryd(5S) 0.000012049 - 21.114455898
168 C7 Val(2p) 1.150679607 - -0.251576425
169 C7 Ryd(4p) 0.006557483 - 0.846551808
170 C7 Ryd(3p) 0.000235620 - 0.302754598
171 C7 Ryd(5p) 0.000075202 - 3.177285321
172 C7 Val(2p) 1.108480128 - -0.256843728
173 C7 Ryd(4p) 0.005031869 - 0.779340177
174 C7 Ryd(3p) 0.000375935 - 0.338556052
175 C7 Ryd(5p) 0.000155534 - 3.149891881
176 C7 Val(2p) 0.976057341 - -0.295528290
177 C7 Ryd(4p) 0.000809693 - 0.397475230
178 C7 Ryd(3p) 0.000168823 - 0.254133790
179 C7 Ryd(5p) 0.000059516 - 2.554066874
180 C7 Ryd(3d) 0.000743934 - 1.850158336
181 C7 Ryd(4d) 0.000628609 - 3.303200769
182 C7 Ryd(3d) 0.000547262 - 1.268799571
183 C7 Ryd(4d) 0.000043652 - 2.796194764
184 C7 Ryd(3d) 0.000624671 - 1.418879964
185 C7 Ryd(4d) 0.000108870 - 2.893938590
186 C7 Ryd(3d) 0.000911549 - 1.986321772
187 C7 Ryd(4d) 0.000459125 - 3.298182290
188 C7 Ryd(3d) 0.001191556 - 1.557915633
189 C7 Ryd(4d) 0.000086720 - 3.006785766
190 C8 Cor(1S) 1.999092930 - -10.242979229
191 C8 Val(2S) 0.967255237 - -0.385932686
192 C8 Ryd(3S) 0.001613097 - 0.867373709
193 C8 Ryd(4S) 0.000236235 - 1.208923793
194 C8 Ryd(5S) 0.000012051 - 21.361592567
195 C8 Val(2p) 1.094367349 - -0.251673980
196 C8 Ryd(4p) 0.005060878 - 0.791060377
197 C8 Ryd(3p) 0.000364997 - 0.295490546
198 C8 Ryd(5p) 0.000103943 - 3.216450547
199 C8 Val(2p) 1.091689795 - -0.257240769
200 C8 Ryd(4p) 0.004725512 - 0.793380905
201 C8 Ryd(3p) 0.000398352 - 0.357385781
202 C8 Ryd(5p) 0.000134373 - 3.305451381
203 C8 Val(2p) 0.901100079 - -0.304265057
204 C8 Ryd(4p) 0.002414043 - 0.386211402
205 C8 Ryd(3p) 0.000198683 - 0.347286167
206 C8 Ryd(5p) 0.000040666 - 2.596531470
207 C8 Ryd(3d) 0.000707478 - 1.631324380
208 C8 Ryd(4d) 0.000664430 - 3.449050878
209 C8 Ryd(3d) 0.000336281 - 1.141222809
210 C8 Ryd(4d) 0.000154697 - 3.033835118
211 C8 Ryd(3d) 0.000771276 - 1.256995594
212 C8 Ryd(4d) 0.000137782 - 3.088184072
213 C8 Ryd(3d) 0.000970467 - 1.847738235
214 C8 Ryd(4d) 0.000297485 - 3.456065271
215 C8 Ryd(3d) 0.001479452 - 1.389622805
216 C8 Ryd(4d) 0.000107549 - 3.163667307
217 C9 Cor(1S) 1.998932971 - -10.317669051
218 C9 Val(2S) 1.000033072 - -0.465592424
219 C9 Ryd(3S) 0.002096332 - 1.033006101
220 C9 Ryd(4S) 0.000290828 - 1.112571356
221 C9 Ryd(5S) 0.000007219 - 22.558574144
222 C9 Val(2p) 1.085863460 - -0.331521029
223 C9 Ryd(4p) 0.006002625 - 0.723303995
224 C9 Ryd(3p) 0.000347875 - 0.387666320
225 C9 Ryd(5p) 0.000170652 - 2.962221250
226 C9 Val(2p) 0.907200450 - -0.321054287
227 C9 Ryd(4p) 0.004959486 - 0.577258829
228 C9 Ryd(3p) 0.000321185 - 0.416985474
229 C9 Ryd(5p) 0.000100884 - 3.091167430
230 C9 Val(2p) 1.149542639 - -0.344194535
231 C9 Ryd(4p) 0.001520603 - 0.524288614
232 C9 Ryd(3p) 0.000342497 - 0.292909783
233 C9 Ryd(5p) 0.000088054 - 2.893338580
234 C9 Ryd(3d) 0.000944616 - 1.518944587
235 C9 Ryd(4d) 0.000286903 - 3.391270107
236 C9 Ryd(3d) 0.000877078 - 1.230938242
237 C9 Ryd(4d) 0.000089841 - 3.054404596
238 C9 Ryd(3d) 0.001370570 - 1.232037757
239 C9 Ryd(4d) 0.000215122 - 3.184121671
240 C9 Ryd(3d) 0.001277798 - 1.552765739
241 C9 Ryd(4d) 0.000552928 - 3.292744071
242 C9 Ryd(3d) 0.001862663 - 1.433661053
243 C9 Ryd(4d) 0.000112409 - 3.325842137
244 H10 Val(1S) 0.695099988 - -0.171196527
245 H10 Ryd(2S) 0.001216853 - 0.791871663
246 H10 Ryd(3S) 0.000067118 - 1.781632409
247 H10 Ryd(2p) 0.000159951 - 2.105251205
248 H10 Ryd(2p) 0.000110264 - 2.171873524
249 H10 Ryd(2p) 0.000347353 - 2.709396413
250 N11 Cor(1S) 1.999547544 - -14.597212295
251 N11 Val(2S) 1.096654966 - -0.719811465
252 N11 Ryd(4S) 0.007248446 - 0.968852556
253 N11 Ryd(3S) 0.000448054 - 0.735053385
254 N11 Ryd(5S) 0.000011903 - 34.994355274
255 N11 Val(2p) 1.031208962 - -0.459720191
256 N11 Ryd(4p) 0.015146733 - 0.766574667
257 N11 Ryd(3p) 0.000323050 - 0.421616025
258 N11 Ryd(5p) 0.000045118 - 4.239690782
259 N11 Val(2p) 1.165806009 - -0.481735346
260 N11 Ryd(4p) 0.009781881 - 0.751253758
261 N11 Ryd(3p) 0.001429990 - 0.507312332
262 N11 Ryd(5p) 0.000031198 - 3.912681263
263 N11 Val(2p) 1.134037276 - -0.491166780
264 N11 Ryd(4p) 0.006368519 - 0.629902737
265 N11 Ryd(3p) 0.000543693 - 0.458258600
266 N11 Ryd(5p) 0.000042968 - 3.721988351
267 N11 Ryd(3d) 0.003450420 - 2.137747778
268 N11 Ryd(4d) 0.000114480 - 4.599574759
269 N11 Ryd(3d) 0.003302748 - 1.980934281
270 N11 Ryd(4d) 0.000111056 - 4.432621578
271 N11 Ryd(3d) 0.001604631 - 1.760295935
272 N11 Ryd(4d) 0.000078369 - 4.400002408
273 N11 Ryd(3d) 0.003886778 - 2.071043319
274 N11 Ryd(4d) 0.000047783 - 4.597844282
275 N11 Ryd(3d) 0.002482577 - 1.782735065
276 N11 Ryd(4d) 0.000058775 - 4.359450205
277 O12 Cor(1S) 1.999773022 - -19.124620645
278 O12 Val(2S) 1.738358289 - -1.085513801
279 O12 Ryd(3S) 0.001898426 - 1.182401822
280 O12 Ryd(4S) 0.000194920 - 1.734372461
281 O12 Ryd(5S) 0.000000201 - 49.169201038
282 O12 Val(2p) 1.372564535 - -0.453039741
283 O12 Ryd(3p) 0.001701646 - 0.574438063
284 O12 Ryd(4p) 0.000134956 - 0.780650595
285 O12 Ryd(5p) 0.000067249 - 5.052690492
286 O12 Val(2p) 1.783155681 - -0.471770615
287 O12 Ryd(3p) 0.003017972 - 0.604924384
288 O12 Ryd(4p) 0.000108794 - 0.855574461
289 O12 Ryd(5p) 0.000011152 - 4.858572363
290 O12 Val(2p) 1.358837324 - -0.456452522
291 O12 Ryd(3p) 0.001332467 - 0.540632709
292 O12 Ryd(4p) 0.000114392 - 0.720673029
293 O12 Ryd(5p) 0.000032647 - 4.865211774
294 O12 Ryd(3d) 0.003106008 - 1.732920338
295 O12 Ryd(4d) 0.000033156 - 6.721896343
296 O12 Ryd(3d) 0.003867234 - 1.890280414
297 O12 Ryd(4d) 0.000023176 - 6.762593934
298 O12 Ryd(3d) 0.001554186 - 1.597252441
299 O12 Ryd(4d) 0.000012102 - 6.623416871
300 O12 Ryd(3d) 0.003371254 - 1.770146744
301 O12 Ryd(4d) 0.000029691 - 6.715184440
302 O12 Ryd(3d) 0.003005186 - 1.622392860
303 O12 Ryd(4d) 0.000026867 - 6.630556622
304 O13 Cor(1S) 1.999774685 - -19.132603435
305 O13 Val(2S) 1.746710462 - -1.090689324
306 O13 Ryd(3S) 0.001171795 - 1.244523883
307 O13 Ryd(4S) 0.000320009 - 1.710998362
308 O13 Ryd(5S) 0.000000333 - 49.318187554
309 O13 Val(2p) 1.421249917 - -0.461717987
310 O13 Ryd(3p) 0.002033142 - 0.637210202
311 O13 Ryd(4p) 0.000285494 - 0.849306686
312 O13 Ryd(5p) 0.000043532 - 5.057407888
313 O13 Val(2p) 1.601017455 - -0.468092377
314 O13 Ryd(3p) 0.002216106 - 0.601287376
315 O13 Ryd(4p) 0.000158609 - 0.684121341
316 O13 Ryd(5p) 0.000028650 - 5.005891682
317 O13 Val(2p) 1.581183079 - -0.472222350
318 O13 Ryd(3p) 0.002336872 - 0.508646198
319 O13 Ryd(4p) 0.000286860 - 0.707559788
320 O13 Ryd(5p) 0.000009010 - 4.840075809
321 O13 Ryd(3d) 0.003850920 - 1.922985841
322 O13 Ryd(4d) 0.000035674 - 6.832458118
323 O13 Ryd(3d) 0.002078247 - 1.646435783
324 O13 Ryd(4d) 0.000029339 - 6.678400381
325 O13 Ryd(3d) 0.002462320 - 1.564023194
326 O13 Ryd(4d) 0.000022855 - 6.621569211
327 O13 Ryd(3d) 0.004211699 - 1.782087990
328 O13 Ryd(4d) 0.000046741 - 6.801992016
329 O13 Ryd(3d) 0.001397532 - 1.608276260
330 O13 Ryd(4d) 0.000011349 - 6.635467409
331 H14 Val(1S) 0.744415782 - -0.114985179
332 H14 Ryd(2S) 0.000668608 - 1.141228278
333 H14 Ryd(3S) 0.000144714 - 1.529941436
334 H14 Ryd(2p) 0.000342278 - 2.656173240
335 H14 Ryd(2p) 0.000130244 - 2.457392699
336 H14 Ryd(2p) 0.000200790 - 1.842094765
337 H15 Val(1S) 0.748300108 - -0.109815339
338 H15 Ryd(2S) 0.000363198 - 1.045366274
339 H15 Ryd(3S) 0.000154964 - 1.663473925
340 H15 Ryd(2p) 0.000318488 - 2.642219372
341 H15 Ryd(2p) 0.000124023 - 2.452040236
342 H15 Ryd(2p) 0.000186865 - 1.798792690
343 H16 Val(1S) 0.758638228 - -0.120297133
344 H16 Ryd(2S) 0.000231823 - 1.260265111
345 H16 Ryd(3S) 0.000152326 - 1.555713433
346 H16 Ryd(2p) 0.000050710 - 2.401318517
347 H16 Ryd(2p) 0.000368075 - 2.652444811
348 H16 Ryd(2p) 0.000160581 - 1.792664392
349 H17 Val(1S) 0.715543857 - -0.092935014
350 H17 Ryd(2S) 0.001149530 - 1.260051704
351 H17 Ryd(3S) 0.000149540 - 1.442589069
352 H17 Ryd(2p) 0.000328846 - 2.696640485
353 H17 Ryd(2p) 0.000126767 - 2.527685000
354 H17 Ryd(2p) 0.000213559 - 1.874648209
355 H18 Val(1S) 0.556459997 - -0.103642846
356 H18 Ryd(2S) 0.001619250 - 1.567445694
357 H18 Ryd(3S) 0.000169197 - 1.573630583
358 H18 Ryd(2p) 0.000217049 - 2.375788696
359 H18 Ryd(2p) 0.000388497 - 2.693283678
360 H18 Ryd(2p) 0.000401810 - 1.829303541
361 O19 Cor(1S) 1.999721210 - -19.015010344
362 O19 Val(2S) 1.690131639 - -1.068120282
363 O19 Ryd(4S) 0.000916663 - 1.444861950
364 O19 Ryd(3S) 0.000118002 - 1.182684650
365 O19 Ryd(5S) 0.000000473 - 49.340461566
366 O19 Val(2p) 1.823056131 - -0.438044638
367 O19 Ryd(3p) 0.002384342 - 0.799715876
368 O19 Ryd(4p) 0.000158046 - 0.801628415
369 O19 Ryd(5p) 0.000014221 - 5.004489406
370 O19 Val(2p) 1.592938181 - -0.481547290
371 O19 Ryd(3p) 0.000763967 - 0.663962036
372 O19 Ryd(4p) 0.000179062 - 1.012204592
373 O19 Ryd(5p) 0.000074580 - 5.381313226
374 O19 Val(2p) 1.376818500 - -0.425029405
375 O19 Ryd(3p) 0.000813769 - 0.487922459
376 O19 Ryd(4p) 0.000094629 - 0.716409652
377 O19 Ryd(5p) 0.000011953 - 4.847905493
378 O19 Ryd(3d) 0.006159742 - 1.684283548
379 O19 Ryd(4d) 0.000070164 - 6.824480027
380 O19 Ryd(3d) 0.000705347 - 1.347602793
381 O19 Ryd(4d) 0.000008402 - 6.579024724
382 O19 Ryd(3d) 0.005872085 - 1.507624447
383 O19 Ryd(4d) 0.000025594 - 6.720124980
384 O19 Ryd(3d) 0.006961551 - 1.814092059
385 O19 Ryd(4d) 0.000033325 - 6.829510013
386 O19 Ryd(3d) 0.002654805 - 1.540438809
387 O19 Ryd(4d) 0.000008717 - 6.694891170
388 H20 Val(1S) 0.737944142 - -0.092574332
389 H20 Ryd(2S) 0.000585136 - 0.815991489
390 H20 Ryd(3S) 0.000088245 - 1.706998698
391 H20 Ryd(2p) 0.000217027 - 2.608148099
392 H20 Ryd(2p) 0.000145776 - 1.966756518
393 H20 Ryd(2p) 0.000144901 - 1.785478774
394 H21 Val(1S) 0.751839593 - -0.121154817
395 H21 Ryd(2S) 0.000743156 - 0.463470826
396 H21 Ryd(3S) 0.000084101 - 2.057028586
397 H21 Ryd(2p) 0.000113214 - 1.853818916
398 H21 Ryd(2p) 0.000166638 - 2.252946116
399 H21 Ryd(2p) 0.000165243 - 2.178408992
400 H22 Val(1S) 0.753813387 - -0.122826759
401 H22 Ryd(2S) 0.000701837 - 0.474583892
402 H22 Ryd(3S) 0.000085294 - 2.056372360
403 H22 Ryd(2p) 0.000115165 - 1.824641910
404 H22 Ryd(2p) 0.000127823 - 1.971078464
405 H22 Ryd(2p) 0.000203584 - 2.488320374

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.86%)p2.72(72.95%)d0.01(0.19%) 0.996097615 - -0.285815420
2 BD(1)C2(C1) 2s(40.02%)p1.50(59.94%)d0.00(0.03%) 1.034882274 - -0.318977735
3 BD(1)C1(H20) 1s(25.28%)p2.95(74.64%)d0.00(0.08%) 1.247040109 - -0.307855388
4 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.738129771 - -0.091226030
5 BD(1)C1(H21) 1s(23.93%)p3.17(75.94%)d0.01(0.13%) 1.217638977 - -0.311237471
6 BD(1)H21(C1) 21s(99.98%)p0.00(0.02%) 0.752012318 - -0.119868437
7 BD(1)C1(H22) 1s(23.90%)p3.18(75.97%)d0.01(0.13%) 1.215850492 - -0.311155220
8 BD(1)H22(C1) 22s(99.98%)p0.00(0.02%) 0.753987872 - -0.121543704
9 BD(1)C2(N3) 2s(26.58%)p2.76(73.31%)d0.00(0.11%) 0.759256159 - -0.253086105
10 BD(1)N3(C2) 3s(33.64%)p1.97(66.27%)d0.00(0.09%) 1.348450020 - -0.568013594
11 BD(1)C2(O19) 2s(33.42%)p1.99(66.47%)d0.00(0.11%) 0.697973960 - -0.139876367
12 BD(1)O19(C2) 19s(42.93%)p1.32(56.51%)d0.01(0.56%) 1.311477588 - -0.684673341
13 BD(2)C2(O19) 2s(0.01%)p99.99(99.84%)d12.04(0.15%) 0.754181881 - -0.300628542
14 BD(2)O19(C2) 19s(0.02%)p99.99(99.54%)d24.21(0.44%) 1.372241035 - -0.425283957
15 BD(1)N3(C4) 3s(38.79%)p1.57(61.06%)d0.00(0.14%) 1.227481496 - -0.546237101
16 BD(1)C4(N3) 4s(30.72%)p2.25(69.20%)d0.00(0.09%) 0.784695246 - -0.238729141
17 BD(2)N3(C4) 3s(0.01%)p99.99(99.96%)d2.41(0.03%) 1.516909006 - -0.463477783
18 BD(2)C4(N3) 4s(0.01%)p99.99(99.86%)d9.03(0.13%) 0.808909834 - -0.333702493
19 BD(1)N3(H18) 3s(27.42%)p2.64(72.46%)d0.00(0.12%) 1.458905239 - -0.567398947
20 BD(1)H18(N3) 18s(99.94%)p0.00(0.06%) 0.556688708 - -0.093181025
21 BD(1)C4(C5) 4s(37.98%)p1.63(61.98%)d0.00(0.04%) 1.035936780 - -0.316123321
22 BD(1)C5(C4) 5s(32.42%)p2.08(67.43%)d0.00(0.15%) 0.962115007 - -0.272462149
23 BD(1)C4(C9) 4s(31.12%)p2.21(68.82%)d0.00(0.06%) 0.985550325 - -0.344889423
24 BD(1)C9(C4) 9s(29.35%)p2.40(70.54%)d0.00(0.11%) 1.010899588 - -0.359907866
25 BD(1)C5(C6) 5s(36.38%)p1.75(63.51%)d0.00(0.10%) 1.013975719 - -0.265971195
26 BD(1)C6(C5) 6s(36.77%)p1.72(63.12%)d0.00(0.11%) 0.980251340 - -0.252915911
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.018083751 - -0.307085650
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.770166998 - -0.304863142
29 BD(1)C5(H17) 5s(31.10%)p2.21(68.85%)d0.00(0.05%) 1.271887228 - -0.338201681
30 BD(1)H17(C5) 17s(99.96%)p0.00(0.04%) 0.715871215 - -0.089564076
31 BD(1)C6(C7) 6s(34.59%)p1.89(65.31%)d0.00(0.10%) 0.999269246 - -0.282695946
32 BD(1)C7(C6) 7s(32.92%)p2.03(66.96%)d0.00(0.12%) 0.998774845 - -0.278642137
33 BD(1)C6(H16) 6s(28.50%)p2.51(71.44%)d0.00(0.06%) 1.230278794 - -0.331476440
34 BD(1)H16(C6) 16s(99.96%)p0.00(0.04%) 0.758965049 - -0.118474066
35 BD(1)C7(C8) 7s(37.03%)p1.70(62.85%)d0.00(0.12%) 0.997063776 - -0.245315082
36 BD(1)C8(C7) 8s(38.82%)p1.57(61.08%)d0.00(0.11%) 0.998231898 - -0.245279022
37 BD(2)C7(C8) 7s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.972974562 - -0.298869911
38 BD(2)C8(C7) 8s(0.01%)p1.00(99.91%)d0.00(0.08%) 0.891541673 - -0.307145566
39 BD(1)C7(H15) 7s(29.94%)p2.34(70.02%)d0.00(0.04%) 1.241068602 - -0.328866138
40 BD(1)H15(C7) 15s(99.96%)p0.00(0.04%) 0.748640851 - -0.107686914
41 BD(1)C8(C9) 8s(30.84%)p2.24(69.02%)d0.00(0.14%) 0.931227194 - -0.291937667
42 BD(1)C9(C8) 9s(31.85%)p2.14(68.08%)d0.00(0.07%) 1.064825686 - -0.355132331
43 BD(1)C8(H14) 8s(30.18%)p2.31(69.77%)d0.00(0.05%) 1.241016202 - -0.338028254
44 BD(1)H14(C8) 14s(99.95%)p0.00(0.05%) 0.744785679 - -0.112579294
45 BD(1)C9(H10) 9s(20.74%)p3.82(79.15%)d0.01(0.11%) 1.235134014 - -0.382761146
46 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.695378912 - -0.169643322
47 BD(1)C9(N11) 9s(18.10%)p4.52(81.74%)d0.01(0.17%) 0.837487991 - -0.348783344
48 BD(1)N11(C9) 11s(32.21%)p2.10(67.74%)d0.00(0.05%) 1.280324937 - -0.607407051
49 BD(1)N11(O12) 11s(33.05%)p2.02(66.85%)d0.00(0.10%) 1.000733175 - -0.506565448
50 BD(1)O12(N11) 12s(25.55%)p2.90(73.99%)d0.02(0.46%) 1.051324730 - -0.531346513
51 BD(2)N11(O12) 11s(1.51%)p65.04(98.27%)d0.15(0.22%) 1.152780652 - -0.503048064
52 BD(2)O12(N11) 12s(0.22%)p99.99(99.43%)d1.65(0.35%) 1.373285839 - -0.461015562
53 BD(1)N11(O13) 11s(33.14%)p2.01(66.74%)d0.00(0.12%) 1.006274662 - -0.519003466
54 BD(1)O13(N11) 13s(22.61%)p3.40(76.97%)d0.02(0.42%) 1.082421845 - -0.529027011
55 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999248073 - -10.190635323
56 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999433505 - -10.352233599
57 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999192446 - -14.389302250
58 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999108095 - -10.332500653
59 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999019805 - -10.224460959
60 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999181412 - -10.256639096
61 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999082639 - -10.223427368
62 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999093634 - -10.243163101
63 CR(1)C9 s(100.00%)p0.00(0.00%) 1.998934297 - -10.317746939
64 CR(1)N11 s(100.00%)p0.00(0.00%) 1.999548323 - -14.596882439
65 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999771783 - -19.125731521
66 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999773991 - -19.133431914
67 CR(1)O19 s(100.00%)p0.00(0.00%) 1.999719483 - -19.016399926
68 LP(1)O12 s(74.24%)p0.35(25.73%)d0.00(0.04%) 1.977547215 - -0.985254228
69 LP(2)O12 s(0.03%)p99.99(99.73%)d7.52(0.23%) 1.867657897 - -0.478139569
70 LP(1)O13 s(75.17%)p0.33(24.79%)d0.00(0.04%) 1.973260634 - -0.991890089
71 LP(2)O13 s(0.26%)p99.99(99.52%)d0.82(0.21%) 1.873373963 - -0.487793415
72 LP(3)O13 s(1.97%)p49.69(97.73%)d0.16(0.31%) 1.437370612 - -0.475279752
73 LP(1)O19 s(56.99%)p0.75(42.89%)d0.00(0.12%) 1.976236999 - -0.862931264
74 LP(2)O19 s(0.02%)p99.99(99.65%)d21.11(0.34%) 1.846300080 - -0.441373645
75 RY*(1)C1 s(2.36%)p40.51(95.46%)d0.93(2.19%) 0.001748736 - 0.621569732
76 RY*(2)C1 s(23.33%)p1.74(40.64%)d1.54(36.04%) 0.000805553 - 0.986052139
77 RY*(3)C1 s(2.68%)p14.86(39.84%)d21.44(57.48%) 0.000341980 - 0.627422227
78 RY*(4)C1 s(0.43%)p99.99(69.32%)d70.66(30.25%) 0.000291370 - 1.076412113
79 RY*(5)C1 s(9.41%)p2.68(25.17%)d6.96(65.43%) 0.000228734 - 0.753119718
80 RY*(6)C1 s(20.89%)p2.18(45.62%)d1.60(33.49%) 0.000190511 - 0.699581515
81 RY*(7)C1 s(8.05%)p7.90(63.58%)d3.52(28.37%) 0.000100272 - 1.861009533
82 RY*(8)C1 s(15.72%)p2.61(41.00%)d2.75(43.28%) 0.000044597 - 1.470591525
83 RY*(9)C1 s(16.47%)p2.72(44.82%)d2.35(38.71%) 0.000028905 - 0.777342661
84 RY*(10)C1 s(56.08%)p0.36(20.29%)d0.42(23.63%) 0.000009663 - 0.969968163
85 RY*(11)C1 s(0.14%)p99.99(86.55%)d95.71(13.31%) 0.000014497 - 0.556238920
86 RY*(12)C1 s(0.03%)p99.99(98.42%)d49.82(1.55%) 0.000001105 - 2.837117592
87 RY*(13)C1 s(43.90%)p0.86(37.91%)d0.41(18.19%) 0.000009725 - 0.796281897
88 RY*(14)C1 s(0.42%)p9.33(3.90%)d99.99(95.68%) 0.000001861 - 3.279751777
89 RY*(15)C1 s(0.08%)p99.99(99.11%)d10.55(0.81%) 0.000001271 - 2.913899527
90 RY*(16)C1 s(0.04%)p99.99(7.53%)d99.99(92.43%) 0.000000232 - 2.978056849
91 RY*(17)C1 s(0.70%)p52.38(36.43%)d90.38(62.87%) 0.000001060 - 1.003537435
92 RY*(18)C1 s(0.15%)p99.99(18.27%)d99.99(81.58%) 0.000000873 - 2.633396972
93 RY*(19)C1 s(98.66%)p0.01(1.15%)d0.00(0.18%) 0.000000089 - 22.794328530
94 RY*(20)C1 s(0.33%)p29.79(9.95%)d99.99(89.72%) 0.000001433 - 3.059047376
95 RY*(21)C1 s(0.15%)p42.45(6.31%)d99.99(93.54%) 0.000005842 - 1.531355038
96 RY*(22)C1 s(0.04%)p99.99(9.23%)d99.99(90.74%) 0.000002641 - 2.801124178
97 RY*(1)C2 s(14.05%)p6.11(85.86%)d0.01(0.09%) 0.017042190 - 0.892365431
98 RY*(2)C2 s(3.27%)p22.72(74.31%)d6.85(22.42%) 0.005384586 - 1.505605721
99 RY*(3)C2 s(12.24%)p2.89(35.43%)d4.27(52.32%) 0.002248209 - 2.130846315
100 RY*(4)C2 s(0.09%)p99.99(28.97%)d99.99(70.94%) 0.001616783 - 1.796168906
101 RY*(5)C2 s(17.04%)p2.65(45.17%)d2.22(37.79%) 0.001032230 - 1.432949477
102 RY*(6)C2 s(0.33%)p37.69(12.60%)d99.99(87.06%) 0.000632909 - 1.710825574
103 RY*(7)C2 s(31.58%)p0.69(21.84%)d1.48(46.58%) 0.000517974 - 1.896912213
104 RY*(8)C2 s(26.14%)p2.63(68.79%)d0.19(5.07%) 0.000237723 - 2.371016085
105 RY*(9)C2 s(1.38%)p49.20(67.83%)d22.34(30.79%) 0.000159051 - 1.003983287
106 RY*(10)C2 s(12.56%)p3.16(39.74%)d3.80(47.70%) 0.000055917 - 4.401507488
107 RY*(11)C2 s(69.63%)p0.26(17.84%)d0.18(12.53%) 0.000046038 - 2.337552068
108 RY*(12)C2 s(16.80%)p1.81(30.40%)d3.14(52.80%) 0.000039390 - 6.203752733
109 RY*(13)C2 s(5.13%)p16.99(87.21%)d1.49(7.66%) 0.000014210 - 2.103885802
110 RY*(14)C2 s(0.35%)p0.69(0.24%)d99.99(99.41%) 0.000005295 - 3.121928954
111 RY*(15)C2 s(7.95%)p10.84(86.19%)d0.74(5.86%) 0.000007206 - 3.589696996
112 RY*(16)C2 s(0.56%)p4.76(2.65%)d99.99(96.80%) 0.000003590 - 2.625397515
113 RY*(17)C2 s(0.31%)p99.99(96.02%)d12.02(3.68%) 0.000002742 - 2.339194917
114 RY*(18)C2 s(0.95%)p1.10(1.04%)d99.99(98.01%) 0.000001237 - 2.652249069
115 RY*(19)C2 s(3.35%)p25.84(86.44%)d3.05(10.21%) 0.000006757 - 0.849124438
116 RY*(20)C2 s(1.44%)p4.12(5.93%)d64.33(92.63%) 0.000002287 - 3.132556265
117 RY*(21)C2 s(61.92%)p0.05(3.03%)d0.57(35.05%) 0.000002633 - 11.162073075
118 RY*(22)C2 s(12.89%)p0.23(2.92%)d6.53(84.19%) 0.000006687 - 2.836499404
119 RY*(1)N3 s(5.51%)p16.22(89.30%)d0.94(5.19%) 0.005122829 - 1.075829762
120 RY*(2)N3 s(0.67%)p99.99(89.91%)d14.12(9.42%) 0.003429829 - 0.442444807
121 RY*(3)N3 s(15.37%)p5.07(77.92%)d0.44(6.71%) 0.002511305 - 1.048577733
122 RY*(4)N3 s(15.83%)p0.93(14.77%)d4.38(69.40%) 0.000748085 - 1.954129237
123 RY*(5)N3 s(46.18%)p0.45(20.87%)d0.71(32.95%) 0.000542755 - 1.324031444
124 RY*(6)N3 s(2.56%)p13.06(33.39%)d25.06(64.05%) 0.000373275 - 1.341133808
125 RY*(7)N3 s(6.76%)p1.67(11.31%)d12.12(81.93%) 0.000316539 - 1.634595846
126 RY*(8)N3 s(3.30%)p20.85(68.91%)d8.41(27.78%) 0.000245986 - 1.107312569
127 RY*(9)N3 s(9.18%)p6.90(63.28%)d3.00(27.54%) 0.000192678 - 1.402274874
128 RY*(10)N3 s(1.16%)p23.52(27.38%)d61.39(71.45%) 0.000122731 - 1.340749887
129 RY*(11)N3 s(2.42%)p8.08(19.58%)d32.19(78.00%) 0.000103080 - 1.937535651
130 RY*(12)N3 s(18.88%)p2.92(55.03%)d1.38(26.09%) 0.000081621 - 1.738864246
131 RY*(13)N3 s(2.90%)p25.60(74.18%)d7.91(22.92%) 0.000056669 - 3.488713069
132 RY*(14)N3 s(39.51%)p0.38(15.00%)d1.15(45.49%) 0.000058329 - 2.470777580
133 RY*(15)N3 s(22.63%)p1.20(27.15%)d2.22(50.22%) 0.000013479 - 2.882304473
134 RY*(16)N3 s(4.02%)p4.14(16.65%)d19.72(79.33%) 0.000013778 - 3.166750931
135 RY*(17)N3 s(0.09%)p99.99(95.34%)d51.46(4.57%) 0.000001313 - 3.674446631
136 RY*(18)N3 s(0.04%)p30.11(1.23%)d99.99(98.73%) 0.000001730 - 4.490262482
137 RY*(19)N3 s(0.48%)p99.99(93.28%)d13.13(6.24%) 0.000009464 - 4.116634993
138 RY*(20)N3 s(1.12%)p4.06(4.57%)d83.89(94.31%) 0.000008301 - 4.630277075
139 RY*(21)N3 s(99.34%)p0.00(0.10%)d0.01(0.55%) 0.000000340 - 34.958266893
140 RY*(22)N3 s(2.19%)p0.50(1.09%)d44.21(96.72%) 0.000000751 - 4.646253708
141 RY*(1)C4 s(0.09%)p99.99(90.47%)d99.99(9.44%) 0.006582252 - 1.165786994
142 RY*(2)C4 s(0.21%)p99.99(90.24%)d45.74(9.55%) 0.004593381 - 0.895027864
143 RY*(3)C4 s(0.02%)p99.99(23.18%)d99.99(76.80%) 0.002173898 - 1.738240538
144 RY*(4)C4 s(27.98%)p1.03(28.85%)d1.54(43.17%) 0.001459417 - 1.198684117
145 RY*(5)C4 s(38.31%)p0.71(27.14%)d0.90(34.55%) 0.001080336 - 1.835528510
146 RY*(6)C4 s(0.73%)p67.30(48.83%)d69.51(50.44%) 0.000807372 - 1.936025516
147 RY*(7)C4 s(7.97%)p2.48(19.79%)d9.06(72.24%) 0.000553548 - 1.489913665
148 RY*(8)C4 s(21.96%)p0.73(15.98%)d2.83(62.06%) 0.000454191 - 2.090207756
149 RY*(9)C4 s(9.65%)p1.90(18.28%)d7.47(72.07%) 0.000246201 - 1.575796997
150 RY*(10)C4 s(4.57%)p4.70(21.46%)d16.20(73.97%) 0.000179597 - 1.833561725
151 RY*(11)C4 s(4.80%)p5.24(25.16%)d14.60(70.05%) 0.000159931 - 2.456085024
152 RY*(12)C4 s(1.96%)p24.99(48.98%)d25.03(49.06%) 0.000116070 - 1.760136696
153 RY*(13)C4 s(19.39%)p1.61(31.25%)d2.54(49.36%) 0.000092569 - 1.990853374
154 RY*(14)C4 s(31.24%)p0.78(24.42%)d1.42(44.34%) 0.000070650 - 3.964510989
155 RY*(15)C4 s(3.87%)p15.19(58.84%)d9.63(37.28%) 0.000061987 - 1.800323490
156 RY*(16)C4 s(1.70%)p38.24(64.83%)d19.74(33.47%) 0.000045862 - 1.398746802
157 RY*(17)C4 s(7.41%)p9.18(68.01%)d3.32(24.58%) 0.000048348 - 2.761019906
158 RY*(18)C4 s(3.90%)p6.94(27.02%)d17.73(69.08%) 0.000020116 - 2.724531744
159 RY*(19)C4 s(10.78%)p6.41(69.12%)d1.86(20.10%) 0.000026014 - 3.457717129
160 RY*(20)C4 s(0.22%)p99.99(91.39%)d38.04(8.39%) 0.000003899 - 2.633349245
161 RY*(21)C4 s(13.57%)p0.14(1.90%)d6.23(84.54%) 0.000002528 - 2.991513609
162 RY*(22)C4 s(89.86%)p0.06(5.02%)d0.06(5.12%) 0.000006274 - 16.153956455
163 RY*(1)C5 s(0.63%)p99.99(90.51%)d14.18(8.86%) 0.005765921 - 1.072256588
164 RY*(2)C5 s(0.09%)p99.99(97.16%)d30.33(2.75%) 0.003035649 - 1.062108122
165 RY*(3)C5 s(22.27%)p2.84(63.24%)d0.65(14.49%) 0.000977214 - 0.681678208
166 RY*(4)C5 s(45.68%)p0.79(36.12%)d0.40(18.20%) 0.000910352 - 0.966543470
167 RY*(5)C5 s(0.48%)p92.92(44.72%)d99.99(54.80%) 0.000470694 - 1.895384316
168 RY*(6)C5 s(1.86%)p14.52(27.07%)d38.13(71.07%) 0.000267528 - 1.434941349
169 RY*(7)C5 s(13.32%)p1.28(17.10%)d5.22(69.58%) 0.000240718 - 1.625608997
170 RY*(8)C5 s(10.85%)p3.91(42.45%)d4.31(46.70%) 0.000202284 - 1.340453611
171 RY*(9)C5 s(24.18%)p0.72(17.37%)d2.42(58.45%) 0.000098270 - 1.615618574
172 RY*(10)C5 s(38.14%)p0.46(17.37%)d1.17(44.49%) 0.000075925 - 1.651235102
173 RY*(11)C5 s(2.55%)p25.38(64.77%)d12.80(32.68%) 0.000083574 - 1.139268416
174 RY*(12)C5 s(2.36%)p21.51(50.84%)d19.80(46.80%) 0.000057047 - 1.703969458
175 RY*(13)C5 s(8.80%)p5.42(47.64%)d4.95(43.56%) 0.000039066 - 4.171517957
176 RY*(14)C5 s(9.89%)p6.91(68.38%)d2.20(21.73%) 0.000016369 - 2.246056824
177 RY*(15)C5 s(29.41%)p0.11(3.38%)d2.28(67.20%) 0.000016056 - 3.011279749
178 RY*(16)C5 s(0.55%)p24.73(13.68%)d99.99(85.77%) 0.000005275 - 2.740375261
179 RY*(17)C5 s(0.31%)p68.81(21.61%)d99.99(78.08%) 0.000007905 - 1.452864006
180 RY*(18)C5 s(0.11%)p99.99(14.31%)d99.99(85.58%) 0.000007532 - 2.235559748
181 RY*(19)C5 s(13.43%)p3.12(41.94%)d3.32(44.63%) 0.000014994 - 4.823759255
182 RY*(20)C5 s(72.80%)p0.27(19.78%)d0.10(7.43%) 0.000002557 - 16.195132137
183 RY*(21)C5 s(1.11%)p88.29(97.83%)d0.96(1.07%) 0.000002396 - 2.777363685
184 RY*(22)C5 s(1.25%)p2.43(3.04%)d76.67(95.71%) 0.000002670 - 3.293368628
185 RY*(1)C6 s(0.24%)p99.99(89.83%)d41.63(9.93%) 0.006159993 - 1.022243927
186 RY*(2)C6 s(0.18%)p99.99(97.78%)d11.07(2.04%) 0.002077292 - 1.197804671
187 RY*(3)C6 s(1.35%)p29.97(40.37%)d43.27(58.29%) 0.000736255 - 1.203128486
188 RY*(4)C6 s(0.33%)p87.17(28.73%)d99.99(70.94%) 0.000663312 - 1.466139529
189 RY*(5)C6 s(28.00%)p0.22(6.06%)d2.35(65.93%) 0.000635691 - 1.763274611
190 RY*(6)C6 s(49.61%)p0.08(3.98%)d0.94(46.40%) 0.000188261 - 2.560609972
191 RY*(7)C6 s(48.02%)p0.39(18.73%)d0.69(33.25%) 0.000130699 - 1.791286215
192 RY*(8)C6 s(5.48%)p8.84(48.48%)d8.40(46.04%) 0.000110222 - 1.452242889
193 RY*(9)C6 s(28.35%)p1.32(37.40%)d1.21(34.25%) 0.000072552 - 2.045202825
194 RY*(10)C6 s(0.28%)p99.99(57.22%)d99.99(42.51%) 0.000035126 - 2.728117690
195 RY*(11)C6 s(1.45%)p12.56(18.21%)d55.42(80.34%) 0.000029584 - 1.919410425
196 RY*(12)C6 s(0.72%)p63.79(46.11%)d73.55(53.16%) 0.000017502 - 1.782822897
197 RY*(13)C6 s(97.31%)p0.01(0.70%)d0.02(1.99%) 0.000004521 - 18.409929733
198 RY*(14)C6 s(7.62%)p11.67(88.91%)d0.46(3.47%) 0.000008462 - 3.126613020
199 RY*(15)C6 s(0.18%)p99.99(90.88%)d50.57(8.94%) 0.000004777 - 0.516019320
200 RY*(16)C6 s(0.39%)p60.16(23.62%)d99.99(75.98%) 0.000007382 - 1.766412289
201 RY*(17)C6 s(0.07%)p99.99(53.39%)d99.99(46.54%) 0.000008571 - 1.481385006
202 RY*(18)C6 s(0.52%)p17.05(8.79%)d99.99(90.70%) 0.000001720 - 2.962896807
203 RY*(19)C6 s(0.45%)p99.99(91.37%)d18.00(8.17%) 0.000002320 - 2.233644599
204 RY*(20)C6 s(25.59%)p0.57(14.56%)d2.34(59.84%) 0.000006446 - 2.416159726
205 RY*(21)C6 s(2.35%)p12.75(29.92%)d28.86(67.74%) 0.000009814 - 1.532518212
206 RY*(22)C6 s(1.64%)p3.17(5.18%)d56.96(93.18%) 0.000001806 - 2.986110146
207 RY*(1)C7 s(0.37%)p99.99(91.34%)d22.34(8.29%) 0.006462659 - 1.062490220
208 RY*(2)C7 s(0.41%)p99.99(98.87%)d1.73(0.72%) 0.002381399 - 1.181626640
209 RY*(3)C7 s(38.77%)p0.62(24.09%)d0.96(37.14%) 0.000730117 - 1.453343203
210 RY*(4)C7 s(13.75%)p3.05(41.91%)d3.22(44.34%) 0.000660064 - 1.090116304
211 RY*(5)C7 s(7.38%)p6.82(50.32%)d5.73(42.30%) 0.000611814 - 1.136850387
212 RY*(6)C7 s(15.72%)p1.66(26.09%)d3.70(58.19%) 0.000198226 - 1.666629285
213 RY*(7)C7 s(19.60%)p0.79(15.52%)d3.31(64.87%) 0.000167607 - 1.324277084
214 RY*(8)C7 s(56.58%)p0.16(9.15%)d0.61(34.26%) 0.000110956 - 1.463223386
215 RY*(9)C7 s(2.40%)p10.51(25.25%)d30.13(72.35%) 0.000068730 - 1.669350545
216 RY*(10)C7 s(9.54%)p5.12(48.79%)d4.37(41.67%) 0.000037825 - 3.622944369
217 RY*(11)C7 s(3.12%)p10.19(31.76%)d20.88(65.12%) 0.000044839 - 2.021320113
218 RY*(12)C7 s(10.66%)p4.37(46.53%)d4.02(42.82%) 0.000033255 - 4.153298212
219 RY*(13)C7 s(12.71%)p4.67(59.31%)d2.20(27.98%) 0.000005936 - 4.313711878
220 RY*(14)C7 s(71.29%)p0.21(14.86%)d0.19(13.86%) 0.000002682 - 15.316806620
221 RY*(15)C7 s(0.17%)p99.99(24.90%)d99.99(74.93%) 0.000003465 - 2.084741831
222 RY*(16)C7 s(0.23%)p6.83(1.56%)d99.99(98.21%) 0.000004814 - 2.654369735
223 RY*(17)C7 s(8.53%)p5.01(42.74%)d5.71(48.73%) 0.000003369 - 1.540913278
224 RY*(18)C7 s(20.69%)p0.22(4.59%)d3.61(74.72%) 0.000009195 - 2.253854136
225 RY*(19)C7 s(3.97%)p15.88(63.04%)d8.31(32.99%) 0.000007121 - 1.784427585
226 RY*(20)C7 s(2.59%)p30.73(79.48%)d6.93(17.93%) 0.000002350 - 0.783305553
227 RY*(21)C7 s(0.83%)p99.99(95.56%)d4.33(3.61%) 0.000002526 - 2.605467563
228 RY*(22)C7 s(0.79%)p5.80(4.58%)d99.99(94.63%) 0.000001978 - 3.049470086
229 RY*(1)C8 s(0.20%)p99.99(90.37%)d48.03(9.44%) 0.005380094 - 1.046550551
230 RY*(2)C8 s(3.39%)p26.72(90.71%)d1.74(5.89%) 0.003407696 - 0.677530610
231 RY*(3)C8 s(19.15%)p4.00(76.59%)d0.22(4.27%) 0.001950116 - 0.819140742
232 RY*(4)C8 s(25.39%)p2.00(50.69%)d0.94(23.92%) 0.000725739 - 1.166244702
233 RY*(5)C8 s(12.49%)p0.99(12.31%)d6.02(75.20%) 0.000489358 - 1.302497612
234 RY*(6)C8 s(29.24%)p0.99(28.90%)d1.43(41.86%) 0.000434554 - 1.251483028
235 RY*(7)C8 s(22.60%)p0.39(8.85%)d3.03(68.55%) 0.000275329 - 1.447431805
236 RY*(8)C8 s(19.26%)p0.95(18.38%)d3.24(62.35%) 0.000229563 - 2.408881217
237 RY*(9)C8 s(4.24%)p15.68(66.55%)d6.88(29.20%) 0.000126959 - 1.849882728
238 RY*(10)C8 s(17.93%)p1.76(31.48%)d2.82(50.58%) 0.000093714 - 2.234119524
239 RY*(11)C8 s(10.38%)p3.61(37.46%)d5.03(52.16%) 0.000061886 - 2.116205928
240 RY*(12)C8 s(2.36%)p4.86(11.47%)d36.55(86.18%) 0.000027680 - 1.494035845
241 RY*(13)C8 s(1.89%)p19.00(35.81%)d33.05(62.30%) 0.000036388 - 2.463677209
242 RY*(14)C8 s(2.14%)p6.39(13.69%)d39.27(84.16%) 0.000037323 - 2.164546714
243 RY*(15)C8 s(6.12%)p11.31(69.25%)d4.02(24.63%) 0.000013244 - 0.951137641
244 RY*(16)C8 s(1.33%)p8.24(10.99%)d65.73(87.68%) 0.000004677 - 2.925475996
245 RY*(17)C8 s(91.26%)p0.08(7.41%)d0.01(1.33%) 0.000002910 - 19.492047833
246 RY*(18)C8 s(1.28%)p14.23(18.26%)d62.71(80.45%) 0.000005119 - 2.729847225
247 RY*(19)C8 s(0.62%)p99.99(96.00%)d5.45(3.38%) 0.000003701 - 2.657418583
248 RY*(20)C8 s(2.67%)p33.95(90.72%)d2.47(6.61%) 0.000010432 - 2.117948284
249 RY*(21)C8 s(23.18%)p1.39(32.20%)d1.92(44.62%) 0.000004641 - 2.443017145
250 RY*(22)C8 s(3.02%)p0.70(2.13%)d31.37(94.85%) 0.000003390 - 3.209186082
251 RY*(1)C9 s(1.21%)p79.68(96.46%)d1.92(2.33%) 0.008077596 - 0.714134844
252 RY*(2)C9 s(1.04%)p87.02(90.88%)d7.73(8.07%) 0.003460310 - 0.788406767
253 RY*(3)C9 s(64.35%)p0.34(21.81%)d0.22(13.84%) 0.001670081 - 1.283312254
254 RY*(4)C9 s(6.44%)p9.74(62.77%)d4.78(30.78%) 0.001327256 - 0.639688608
255 RY*(5)C9 s(1.91%)p6.09(11.65%)d45.21(86.44%) 0.000861306 - 1.223150912
256 RY*(6)C9 s(2.45%)p7.01(17.20%)d32.75(80.34%) 0.000649689 - 1.705151534
257 RY*(7)C9 s(1.95%)p18.20(35.50%)d32.06(62.55%) 0.000434275 - 1.737721217
258 RY*(8)C9 s(1.03%)p41.34(42.50%)d54.95(56.48%) 0.000368681 - 1.468914961
259 RY*(9)C9 s(8.60%)p2.22(19.08%)d8.41(72.31%) 0.000323143 - 1.638535094
260 RY*(10)C9 s(38.68%)p0.61(23.53%)d0.98(37.79%) 0.000253876 - 1.836298341
261 RY*(11)C9 s(23.00%)p2.38(54.74%)d0.97(22.26%) 0.000211656 - 0.996447641
262 RY*(12)C9 s(8.58%)p4.93(42.29%)d5.72(49.13%) 0.000150576 - 2.298779692
263 RY*(13)C9 s(6.62%)p1.99(13.19%)d12.11(80.18%) 0.000106257 - 2.390018586
264 RY*(14)C9 s(2.30%)p24.56(56.55%)d17.87(41.15%) 0.000113520 - 1.742859122
265 RY*(15)C9 s(6.75%)p7.92(53.50%)d5.89(39.75%) 0.000037174 - 2.581558193
266 RY*(16)C9 s(1.66%)p10.84(17.99%)d48.41(80.35%) 0.000033362 - 2.502054690
267 RY*(17)C9 s(1.07%)p33.24(35.71%)d58.85(63.22%) 0.000015232 - 2.773830242
268 RY*(18)C9 s(4.06%)p10.39(42.23%)d13.21(53.71%) 0.000015050 - 2.862222990
269 RY*(19)C9 s(20.39%)p2.63(53.69%)d1.27(25.91%) 0.000011089 - 1.676842165
270 RY*(20)C9 s(92.19%)p0.03(2.78%)d0.05(5.02%) 0.000000829 - 21.299142973
271 RY*(21)C9 s(4.21%)p20.07(84.54%)d2.67(11.25%) 0.000004581 - 2.552814196
272 RY*(22)C9 s(1.44%)p15.20(21.88%)d53.26(76.68%) 0.000003644 - 3.062437115
273 RY*(1)H10 s(97.12%)p0.03(2.88%) 0.001251331 - 0.834979681
274 RY*(2)H10 s(1.02%)p97.17(98.98%) 0.000155833 - 2.105507533
275 RY*(3)H10 s(6.91%)p13.48(93.09%) 0.000105953 - 2.299728173
276 RY*(4)H10 s(91.80%)p0.09(8.20%) 0.000063958 - 1.833405342
277 RY*(5)H10 s(3.20%)p30.26(96.80%) 0.000045541 - 2.484851281
278 RY*(1)N11 s(0.63%)p99.99(96.61%)d4.37(2.76%) 0.016977410 - 0.821251322
279 RY*(2)N11 s(11.99%)p4.46(53.41%)d2.89(34.60%) 0.008775989 - 1.109962276
280 RY*(3)N11 s(1.31%)p1.88(2.45%)d73.66(96.24%) 0.007502668 - 1.659364511
281 RY*(4)N11 s(27.04%)p1.12(30.24%)d1.58(42.72%) 0.004004839 - 1.510866553
282 RY*(5)N11 s(1.85%)p4.20(7.76%)d48.92(90.40%) 0.003135733 - 2.099605176
283 RY*(6)N11 s(3.61%)p21.79(78.61%)d4.93(17.78%) 0.002326282 - 0.739787839
284 RY*(7)N11 s(46.78%)p0.65(30.55%)d0.48(22.67%) 0.000677975 - 1.257055404
285 RY*(8)N11 s(12.83%)p2.60(33.40%)d4.19(53.77%) 0.000337481 - 1.408155060
286 RY*(9)N11 s(6.55%)p7.05(46.16%)d7.22(47.28%) 0.000159562 - 1.632161279
287 RY*(10)N11 s(1.48%)p51.77(76.78%)d14.65(21.73%) 0.000104520 - 1.051207379
288 RY*(11)N11 s(63.47%)p0.24(15.34%)d0.33(21.19%) 0.000042984 - 1.854158873
289 RY*(12)N11 s(1.05%)p54.96(57.88%)d39.00(41.07%) 0.000041918 - 1.633207569
290 RY*(13)N11 s(3.61%)p13.93(50.36%)d12.74(46.03%) 0.000023149 - 1.898100015
291 RY*(14)N11 s(4.19%)p2.96(12.41%)d19.90(83.40%) 0.000009649 - 3.674635364
292 RY*(15)N11 s(98.80%)p0.00(0.22%)d0.01(0.99%) 0.000000738 - 33.836348570
293 RY*(16)N11 s(6.71%)p1.25(8.42%)d12.65(84.87%) 0.000004129 - 4.081795925
294 RY*(17)N11 s(0.98%)p96.90(94.78%)d4.34(4.24%) 0.000001392 - 3.693371792
295 RY*(18)N11 s(0.61%)p9.32(5.72%)d99.99(93.67%) 0.000008010 - 4.124506193
296 RY*(19)N11 s(1.25%)p76.87(95.80%)d2.37(2.95%) 0.000001279 - 3.500544698
297 RY*(20)N11 s(0.09%)p38.35(3.51%)d99.99(96.40%) 0.000004998 - 4.526282192
298 RY*(21)N11 s(2.74%)p35.15(96.35%)d0.33(0.91%) 0.000004298 - 3.830103663
299 RY*(22)N11 s(2.52%)p1.44(3.64%)d37.18(93.83%) 0.000007175 - 4.270578075
300 RY*(1)O12 s(13.77%)p6.09(83.90%)d0.17(2.32%) 0.003486498 - 0.646206670
301 RY*(2)O12 s(0.21%)p99.99(95.06%)d22.83(4.73%) 0.001895377 - 0.762038042
302 RY*(3)O12 s(56.32%)p0.53(29.65%)d0.25(14.03%) 0.000712393 - 0.944346048
303 RY*(4)O12 s(54.88%)p0.61(33.28%)d0.22(11.84%) 0.000250632 - 1.705644376
304 RY*(5)O12 s(3.67%)p13.46(49.42%)d12.78(46.91%) 0.000147276 - 1.165370735
305 RY*(6)O12 s(16.93%)p4.25(71.98%)d0.66(11.09%) 0.000105215 - 1.297617138
306 RY*(7)O12 s(5.86%)p5.62(32.92%)d10.45(61.22%) 0.000052567 - 2.638155536
307 RY*(8)O12 s(5.38%)p4.69(25.24%)d12.88(69.38%) 0.000028860 - 1.470561927
308 RY*(9)O12 s(2.14%)p34.30(73.54%)d11.34(24.32%) 0.000026024 - 1.317946083
309 RY*(10)O12 s(0.67%)p77.37(51.80%)d70.98(47.53%) 0.000016537 - 1.268651496
310 RY*(11)O12 s(8.01%)p10.59(84.84%)d0.89(7.15%) 0.000004845 - 4.602961711
311 RY*(12)O12 s(1.69%)p57.10(96.40%)d1.13(1.91%) 0.000001087 - 4.606112937
312 RY*(13)O12 s(20.78%)p1.45(30.18%)d2.36(49.05%) 0.000003829 - 1.359304171
313 RY*(14)O12 s(1.30%)p2.57(3.34%)d73.45(95.36%) 0.000001193 - 6.258116082
314 RY*(15)O12 s(1.52%)p10.12(15.37%)d54.73(83.11%) 0.000006735 - 1.664931671
315 RY*(16)O12 s(0.04%)p74.56(2.78%)d99.99(97.18%) 0.000000304 - 6.526352426
316 RY*(17)O12 s(0.91%)p99.99(96.56%)d2.77(2.53%) 0.000000775 - 4.807219085
317 RY*(18)O12 s(1.81%)p0.57(1.04%)d53.73(97.15%) 0.000000630 - 6.366702807
318 RY*(19)O12 s(99.92%)p0.00(0.06%)d0.00(0.02%) 0.000000013 - 49.230053665
319 RY*(20)O12 s(1.17%)p1.36(1.59%)d83.28(97.24%) 0.000000465 - 6.500054526
320 RY*(21)O12 s(2.64%)p6.95(18.33%)d29.97(79.03%) 0.000003411 - 1.447669328
321 RY*(22)O12 s(0.36%)p10.87(3.86%)d99.99(95.79%) 0.000000401 - 6.410057808
322 RY*(1)O13 s(9.23%)p9.64(88.96%)d0.20(1.81%) 0.003458418 - 0.640223031
323 RY*(2)O13 s(0.56%)p99.99(94.07%)d9.53(5.37%) 0.001772254 - 0.728038458
324 RY*(3)O13 s(34.13%)p1.37(46.85%)d0.56(19.02%) 0.000696060 - 0.977922812
325 RY*(4)O13 s(31.37%)p1.29(40.40%)d0.90(28.22%) 0.000283706 - 1.539480917
326 RY*(5)O13 s(4.68%)p14.85(69.47%)d5.53(25.86%) 0.000152477 - 1.183699713
327 RY*(6)O13 s(22.50%)p1.86(41.88%)d1.58(35.62%) 0.000129539 - 1.195458415
328 RY*(7)O13 s(13.47%)p4.45(60.02%)d1.97(26.50%) 0.000105550 - 1.243620118
329 RY*(8)O13 s(5.60%)p4.76(26.62%)d12.11(67.78%) 0.000064464 - 2.201781677
330 RY*(9)O13 s(13.16%)p4.12(54.29%)d2.47(32.54%) 0.000034805 - 1.287055075
331 RY*(10)O13 s(24.22%)p2.35(57.03%)d0.77(18.75%) 0.000041214 - 2.668038379
332 RY*(11)O13 s(1.44%)p66.83(96.03%)d1.76(2.53%) 0.000000777 - 4.913716770
333 RY*(12)O13 s(0.48%)p99.99(98.19%)d2.75(1.33%) 0.000001708 - 4.650207228
334 RY*(13)O13 s(99.86%)p0.00(0.09%)d0.00(0.05%) 0.000000020 - 49.298922940
335 RY*(14)O13 s(0.44%)p7.77(3.39%)d99.99(96.17%) 0.000000721 - 6.484997386
336 RY*(15)O13 s(0.10%)p99.99(14.79%)d99.99(85.10%) 0.000005986 - 1.546944310
337 RY*(16)O13 s(0.55%)p4.63(2.56%)d99.99(96.88%) 0.000000817 - 6.514296776
338 RY*(17)O13 s(10.75%)p5.97(64.15%)d2.33(25.10%) 0.000005515 - 3.331008100
339 RY*(18)O13 s(0.24%)p6.88(1.62%)d99.99(98.14%) 0.000000360 - 6.424926572
340 RY*(19)O13 s(17.79%)p1.41(25.16%)d3.21(57.05%) 0.000009214 - 1.692896025
341 RY*(20)O13 s(1.93%)p1.59(3.06%)d49.24(95.01%) 0.000001168 - 6.461527067
342 RY*(21)O13 s(7.26%)p1.55(11.28%)d11.22(81.45%) 0.000006224 - 1.722425953
343 RY*(22)O13 s(0.21%)p5.03(1.07%)d99.99(98.72%) 0.000000642 - 6.543821960
344 RY*(1)H14 s(99.09%)p0.01(0.91%) 0.000675418 - 1.161693441
345 RY*(2)H14 s(7.38%)p12.55(92.62%) 0.000210332 - 1.809556617
346 RY*(3)H14 s(78.34%)p0.28(21.66%) 0.000158326 - 1.882412159
347 RY*(4)H14 s(10.55%)p8.47(89.45%) 0.000041882 - 2.364623425
348 RY*(5)H14 s(4.68%)p20.36(95.32%) 0.000030778 - 2.406138891
349 RY*(1)H15 s(96.24%)p0.04(3.76%) 0.000375258 - 1.164861028
350 RY*(2)H15 s(0.45%)p99.99(99.55%) 0.000194577 - 1.756880290
351 RY*(3)H15 s(91.44%)p0.09(8.56%) 0.000168364 - 1.920799441
352 RY*(4)H15 s(1.62%)p60.55(98.38%) 0.000037178 - 2.418205060
353 RY*(5)H15 s(10.28%)p8.72(89.72%) 0.000031419 - 2.339018252
354 RY*(1)H16 s(97.24%)p0.03(2.76%) 0.000236697 - 1.271487304
355 RY*(2)H16 s(85.37%)p0.17(14.63%) 0.000172801 - 1.982195767
356 RY*(3)H16 s(1.08%)p91.31(98.92%) 0.000144423 - 1.728156461
357 RY*(4)H16 s(0.48%)p99.99(99.52%) 0.000049196 - 2.402873663
358 RY*(5)H16 s(15.87%)p5.30(84.13%) 0.000033577 - 2.275870002
359 RY*(1)H17 s(99.58%)p0.00(0.42%) 0.001158686 - 1.281948840
360 RY*(2)H17 s(4.04%)p23.76(95.96%) 0.000214182 - 1.810048333
361 RY*(3)H17 s(74.31%)p0.35(25.69%) 0.000176972 - 1.964836268
362 RY*(4)H17 s(6.39%)p14.66(93.61%) 0.000041299 - 2.442426774
363 RY*(5)H17 s(15.73%)p5.36(84.27%) 0.000049746 - 2.298983313
364 RY*(1)H18 s(98.78%)p0.01(1.22%) 0.001701243 - 1.617754490
365 RY*(2)H18 s(5.40%)p17.51(94.60%) 0.000433626 - 1.769718634
366 RY*(3)H18 s(24.29%)p3.12(75.71%) 0.000233865 - 2.457670345
367 RY*(4)H18 s(52.90%)p0.89(47.10%) 0.000156934 - 1.925231291
368 RY*(5)H18 s(18.69%)p4.35(81.31%) 0.000041423 - 2.258615609
369 RY*(1)O19 s(1.92%)p49.42(95.04%)d1.58(3.03%) 0.002423730 - 1.000809550
370 RY*(2)O19 s(73.89%)p0.32(23.98%)d0.03(2.13%) 0.000826782 - 1.148678874
371 RY*(3)O19 s(0.02%)p99.99(96.03%)d99.99(3.95%) 0.000785365 - 0.524300922
372 RY*(4)O19 s(2.92%)p18.30(53.51%)d14.90(43.56%) 0.000200714 - 1.167393465
373 RY*(5)O19 s(2.89%)p22.13(63.94%)d11.48(33.18%) 0.000150264 - 1.509345774
374 RY*(6)O19 s(4.21%)p4.94(20.83%)d17.79(74.96%) 0.000092697 - 1.601673719
375 RY*(7)O19 s(36.01%)p0.94(33.97%)d0.83(30.02%) 0.000074593 - 1.462775254
376 RY*(8)O19 s(0.46%)p41.65(19.02%)d99.99(80.53%) 0.000068086 - 2.604004267
377 RY*(9)O19 s(4.11%)p12.95(53.30%)d10.35(42.59%) 0.000021645 - 1.492333417
378 RY*(10)O19 s(16.94%)p4.17(70.65%)d0.73(12.41%) 0.000029564 - 1.664839471
379 RY*(11)O19 s(6.25%)p4.52(28.24%)d10.48(65.51%) 0.000028917 - 3.268712566
380 RY*(12)O19 s(0.00%)p1.00(98.79%)d0.01(1.21%) 0.000000248 - 4.790698496
381 RY*(13)O19 s(99.79%)p0.00(0.17%)d0.00(0.04%) 0.000000043 - 49.208999110
382 RY*(14)O19 s(0.51%)p9.91(5.05%)d99.99(94.44%) 0.000001009 - 5.889628667
383 RY*(15)O19 s(0.80%)p71.52(57.46%)d51.94(41.73%) 0.000004859 - 3.279970367
384 RY*(16)O19 s(0.01%)p1.00(0.91%)d99.99(99.08%) 0.000000074 - 6.327599709
385 RY*(17)O19 s(0.21%)p99.99(26.93%)d99.99(72.86%) 0.000000344 - 1.267065286
386 RY*(18)O19 s(0.07%)p99.99(7.46%)d99.99(92.47%) 0.000000922 - 6.149200343
387 RY*(19)O19 s(0.13%)p99.99(98.77%)d8.22(1.10%) 0.000002278 - 4.873934355
388 RY*(20)O19 s(0.14%)p15.46(2.14%)d99.99(97.72%) 0.000000872 - 6.574058150
389 RY*(21)O19 s(48.61%)p0.89(43.29%)d0.17(8.10%) 0.000005844 - 0.841854622
390 RY*(22)O19 s(0.12%)p15.59(1.95%)d99.99(97.93%) 0.000001065 - 6.580665681
391 RY*(1)H20 s(94.62%)p0.06(5.38%) 0.000614624 - 0.888155884
392 RY*(2)H20 s(0.24%)p99.99(99.76%) 0.000141540 - 1.759256721
393 RY*(3)H20 s(39.35%)p1.54(60.65%) 0.000117342 - 2.035003867
394 RY*(4)H20 s(40.42%)p1.47(59.58%) 0.000096804 - 2.068281930
395 RY*(5)H20 s(25.40%)p2.94(74.60%) 0.000025145 - 2.131326874
396 RY*(1)H21 s(96.53%)p0.04(3.47%) 0.000768813 - 0.576459361
397 RY*(2)H21 s(27.32%)p2.66(72.68%) 0.000118427 - 1.873489872
398 RY*(3)H21 s(0.15%)p99.99(99.85%) 0.000110192 - 1.840886951
399 RY*(4)H21 s(69.38%)p0.44(30.62%) 0.000073308 - 2.097782633
400 RY*(5)H21 s(6.64%)p14.05(93.36%) 0.000028889 - 2.415768238
401 RY*(1)H22 s(96.33%)p0.04(3.67%) 0.000727511 - 0.591721905
402 RY*(2)H22 s(3.60%)p26.76(96.40%) 0.000116445 - 1.848022160
403 RY*(3)H22 s(20.73%)p3.82(79.27%) 0.000109899 - 1.854852867
404 RY*(4)H22 s(72.71%)p0.38(27.29%) 0.000077535 - 2.102862024
405 RY*(5)H22 s(6.65%)p14.04(93.35%) 0.000027826 - 2.416254989

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 3280, 3281 1.985387943 - -0.830221817
2 BD(1)C1-H20 3282, 3283 1.982382053 - -0.660000379
3 BD(1)C1-H21 3284, 3285 1.964854973 - -0.665959603
4 BD(1)C1-H22 3286, 3287 1.965053762 - -0.666538217
5 BD(1)C2-N3 3288, 3289 1.985617703 - -0.955287932
6 BD(1)C2-O19 3290, 3291 1.995290086 - -1.291057394
7 BD(2)C2-O19 3292, 3293 1.979182028 - -0.564492899
8 BD(1)N3-C4 3294, 3295 1.988827481 - -1.089059401
9 BD(2)N3-C4 3296, 3297 1.906766350 - -0.561015216
10 BD(1)N3-H18 3298, 3299 1.979976759 - -0.857683308
11 BD(1)C4-C5 3300, 3301 1.974464748 - -0.913280286
12 BD(1)C4-C9 3302, 3303 1.965706396 - -0.867246597
13 BD(1)C5-C6 3304, 3305 1.980710161 - -0.920540962
14 BD(2)C5-C6 3306, 3307 1.639190912 - -0.453093685
15 BD(1)C5-H17 3308, 3309 1.971169175 - -0.698915920
16 BD(1)C6-C7 3310, 3311 1.980550273 - -0.874771621
17 BD(1)C6-H16 3312, 3313 1.978221957 - -0.707950804
18 BD(1)C7-C8 3314, 3315 1.981667839 - -0.937117725
19 BD(2)C7-C8 3316, 3317 1.792821888 - -0.461370515
20 BD(1)C7-H15 3318, 3319 1.975666897 - -0.697282628
21 BD(1)C8-C9 3320, 3321 1.976688392 - -0.865610295
22 BD(1)C8-H14 3322, 3323 1.973536929 - -0.709805922
23 BD(1)C9-H10 3324, 3325 1.914693582 - -0.718963125
24 BD(1)C9-N11 3326, 3327 1.973420473 - -0.934313807
25 BD(1)N11-O12 3328, 3329 1.995516073 - -1.307642132
26 BD(2)N11-O12 3330, 3331 1.985287686 - -0.657164693
27 BD(1)N11-O13 3332, 3333 1.989268695 - -1.252413523
28 CR(1)C1 3334 1.999248073 - -10.190635323
29 CR(1)C2 3335 1.999433505 - -10.352233599
30 CR(1)N3 3336 1.999192446 - -14.389302250
31 CR(1)C4 3337 1.999108095 - -10.332500653
32 CR(1)C5 3338 1.999019805 - -10.224460959
33 CR(1)C6 3339 1.999181412 - -10.256639096
34 CR(1)C7 3340 1.999082639 - -10.223427368
35 CR(1)C8 3341 1.999093634 - -10.243163101
36 CR(1)C9 3342 1.998934297 - -10.317746939
37 CR(1)N11 3343 1.999548323 - -14.596882439
38 CR(1)O12 3344 1.999771783 - -19.125731521
39 CR(1)O13 3345 1.999773991 - -19.133431914
40 CR(1)O19 3346 1.999719482 - -19.016399916
41 LP(1)O12 3347 1.977547215 - -0.985254228
42 LP(2)O12 3348 1.867657897 - -0.478139569
43 LP(1)O13 3349 1.973260633 - -0.991890089
44 LP(2)O13 3350 1.873373963 - -0.487793415
45 LP(3)O13 3351 1.437370612 - -0.475279752
46 LP(1)O19 3352 1.976236998 - -0.862931263
47 LP(2)O19 3353 1.846300080 - -0.441373645
48 RY*(1)C1 3354 0.001748736 - 0.621569732
49 RY*(2)C1 3355 0.000805553 - 0.986052139
50 RY*(3)C1 3356 0.000341980 - 0.627422227
51 RY*(4)C1 3357 0.000291370 - 1.076412113
52 RY*(5)C1 3358 0.000228734 - 0.753119718
53 RY*(6)C1 3359 0.000190511 - 0.699581515
54 RY*(7)C1 3360 0.000100272 - 1.861009533
55 RY*(8)C1 3361 0.000044597 - 1.470591525
56 RY*(9)C1 3362 0.000028905 - 0.777342661
57 RY*(10)C1 3363 0.000009663 - 0.969968163
58 RY*(11)C1 3364 0.000014497 - 0.556238920
59 RY*(12)C1 3365 0.000001105 - 2.837117592
60 RY*(13)C1 3366 0.000009725 - 0.796281897
61 RY*(14)C1 3367 0.000001861 - 3.279751777
62 RY*(15)C1 3368 0.000001271 - 2.913899527
63 RY*(16)C1 3369 0.000000232 - 2.978056849
64 RY*(17)C1 3370 0.000001060 - 1.003537435
65 RY*(18)C1 3371 0.000000873 - 2.633396972
66 RY*(19)C1 3372 0.000000089 - 22.794328530
67 RY*(20)C1 3373 0.000001433 - 3.059047376
68 RY*(21)C1 3374 0.000005842 - 1.531355038
69 RY*(22)C1 3375 0.000002641 - 2.801124178
70 RY*(1)C2 3376 0.017042190 - 0.892365431
71 RY*(2)C2 3377 0.005384586 - 1.505605721
72 RY*(3)C2 3378 0.002248209 - 2.130846315
73 RY*(4)C2 3379 0.001616783 - 1.796168906
74 RY*(5)C2 3380 0.001032230 - 1.432949477
75 RY*(6)C2 3381 0.000632909 - 1.710825574
76 RY*(7)C2 3382 0.000517974 - 1.896912213
77 RY*(8)C2 3383 0.000237723 - 2.371016085
78 RY*(9)C2 3384 0.000159051 - 1.003983287
79 RY*(10)C2 3385 0.000055917 - 4.401507488
80 RY*(11)C2 3386 0.000046038 - 2.337552068
81 RY*(12)C2 3387 0.000039390 - 6.203752733
82 RY*(13)C2 3388 0.000014210 - 2.103885802
83 RY*(14)C2 3389 0.000005295 - 3.121928954
84 RY*(15)C2 3390 0.000007206 - 3.589696996
85 RY*(16)C2 3391 0.000003590 - 2.625397515
86 RY*(17)C2 3392 0.000002742 - 2.339194917
87 RY*(18)C2 3393 0.000001237 - 2.652249069
88 RY*(19)C2 3394 0.000006757 - 0.849124438
89 RY*(20)C2 3395 0.000002287 - 3.132556265
90 RY*(21)C2 3396 0.000002633 - 11.162073075
91 RY*(22)C2 3397 0.000006687 - 2.836499404
92 RY*(1)N3 3398 0.005122829 - 1.075829762
93 RY*(2)N3 3399 0.003429829 - 0.442444807
94 RY*(3)N3 3400 0.002511305 - 1.048577733
95 RY*(4)N3 3401 0.000748085 - 1.954129237
96 RY*(5)N3 3402 0.000542755 - 1.324031444
97 RY*(6)N3 3403 0.000373275 - 1.341133808
98 RY*(7)N3 3404 0.000316539 - 1.634595846
99 RY*(8)N3 3405 0.000245986 - 1.107312569
100 RY*(9)N3 3406 0.000192678 - 1.402274874
101 RY*(10)N3 3407 0.000122731 - 1.340749887
102 RY*(11)N3 3408 0.000103080 - 1.937535651
103 RY*(12)N3 3409 0.000081621 - 1.738864246
104 RY*(13)N3 3410 0.000056669 - 3.488713069
105 RY*(14)N3 3411 0.000058329 - 2.470777580
106 RY*(15)N3 3412 0.000013479 - 2.882304473
107 RY*(16)N3 3413 0.000013778 - 3.166750931
108 RY*(17)N3 3414 0.000001313 - 3.674446631
109 RY*(18)N3 3415 0.000001730 - 4.490262482
110 RY*(19)N3 3416 0.000009464 - 4.116634993
111 RY*(20)N3 3417 0.000008301 - 4.630277075
112 RY*(21)N3 3418 0.000000340 - 34.958266893
113 RY*(22)N3 3419 0.000000751 - 4.646253708
114 RY*(1)C4 3420 0.006582252 - 1.165786994
115 RY*(2)C4 3421 0.004593381 - 0.895027864
116 RY*(3)C4 3422 0.002173898 - 1.738240538
117 RY*(4)C4 3423 0.001459417 - 1.198684117
118 RY*(5)C4 3424 0.001080336 - 1.835528510
119 RY*(6)C4 3425 0.000807372 - 1.936025516
120 RY*(7)C4 3426 0.000553548 - 1.489913665
121 RY*(8)C4 3427 0.000454191 - 2.090207756
122 RY*(9)C4 3428 0.000246201 - 1.575796997
123 RY*(10)C4 3429 0.000179597 - 1.833561725
124 RY*(11)C4 3430 0.000159931 - 2.456085024
125 RY*(12)C4 3431 0.000116070 - 1.760136696
126 RY*(13)C4 3432 0.000092569 - 1.990853374
127 RY*(14)C4 3433 0.000070650 - 3.964510989
128 RY*(15)C4 3434 0.000061987 - 1.800323490
129 RY*(16)C4 3435 0.000045862 - 1.398746802
130 RY*(17)C4 3436 0.000048348 - 2.761019906
131 RY*(18)C4 3437 0.000020116 - 2.724531744
132 RY*(19)C4 3438 0.000026014 - 3.457717129
133 RY*(20)C4 3439 0.000003899 - 2.633349245
134 RY*(21)C4 3440 0.000002528 - 2.991513609
135 RY*(22)C4 3441 0.000006274 - 16.153956455
136 RY*(1)C5 3442 0.005765921 - 1.072256588
137 RY*(2)C5 3443 0.003035649 - 1.062108122
138 RY*(3)C5 3444 0.000977214 - 0.681678208
139 RY*(4)C5 3445 0.000910352 - 0.966543470
140 RY*(5)C5 3446 0.000470694 - 1.895384316
141 RY*(6)C5 3447 0.000267528 - 1.434941349
142 RY*(7)C5 3448 0.000240718 - 1.625608997
143 RY*(8)C5 3449 0.000202284 - 1.340453611
144 RY*(9)C5 3450 0.000098270 - 1.615618574
145 RY*(10)C5 3451 0.000075925 - 1.651235102
146 RY*(11)C5 3452 0.000083574 - 1.139268416
147 RY*(12)C5 3453 0.000057047 - 1.703969458
148 RY*(13)C5 3454 0.000039066 - 4.171517957
149 RY*(14)C5 3455 0.000016369 - 2.246056824
150 RY*(15)C5 3456 0.000016056 - 3.011279749
151 RY*(16)C5 3457 0.000005275 - 2.740375261
152 RY*(17)C5 3458 0.000007905 - 1.452864006
153 RY*(18)C5 3459 0.000007532 - 2.235559748
154 RY*(19)C5 3460 0.000014994 - 4.823759255
155 RY*(20)C5 3461 0.000002557 - 16.195132137
156 RY*(21)C5 3462 0.000002396 - 2.777363685
157 RY*(22)C5 3463 0.000002670 - 3.293368628
158 RY*(1)C6 3464 0.006159993 - 1.022243927
159 RY*(2)C6 3465 0.002077292 - 1.197804671
160 RY*(3)C6 3466 0.000736255 - 1.203128486
161 RY*(4)C6 3467 0.000663312 - 1.466139529
162 RY*(5)C6 3468 0.000635691 - 1.763274611
163 RY*(6)C6 3469 0.000188261 - 2.560609972
164 RY*(7)C6 3470 0.000130699 - 1.791286215
165 RY*(8)C6 3471 0.000110222 - 1.452242889
166 RY*(9)C6 3472 0.000072552 - 2.045202825
167 RY*(10)C6 3473 0.000035126 - 2.728117690
168 RY*(11)C6 3474 0.000029584 - 1.919410425
169 RY*(12)C6 3475 0.000017502 - 1.782822897
170 RY*(13)C6 3476 0.000004521 - 18.409929733
171 RY*(14)C6 3477 0.000008462 - 3.126613020
172 RY*(15)C6 3478 0.000004777 - 0.516019320
173 RY*(16)C6 3479 0.000007382 - 1.766412289
174 RY*(17)C6 3480 0.000008571 - 1.481385006
175 RY*(18)C6 3481 0.000001720 - 2.962896807
176 RY*(19)C6 3482 0.000002320 - 2.233644599
177 RY*(20)C6 3483 0.000006446 - 2.416159726
178 RY*(21)C6 3484 0.000009814 - 1.532518212
179 RY*(22)C6 3485 0.000001806 - 2.986110146
180 RY*(1)C7 3486 0.006462659 - 1.062490220
181 RY*(2)C7 3487 0.002381399 - 1.181626640
182 RY*(3)C7 3488 0.000730117 - 1.453343203
183 RY*(4)C7 3489 0.000660064 - 1.090116304
184 RY*(5)C7 3490 0.000611814 - 1.136850387
185 RY*(6)C7 3491 0.000198226 - 1.666629285
186 RY*(7)C7 3492 0.000167607 - 1.324277084
187 RY*(8)C7 3493 0.000110956 - 1.463223386
188 RY*(9)C7 3494 0.000068730 - 1.669350545
189 RY*(10)C7 3495 0.000037825 - 3.622944369
190 RY*(11)C7 3496 0.000044839 - 2.021320113
191 RY*(12)C7 3497 0.000033255 - 4.153298212
192 RY*(13)C7 3498 0.000005936 - 4.313711878
193 RY*(14)C7 3499 0.000002682 - 15.316806620
194 RY*(15)C7 3500 0.000003465 - 2.084741831
195 RY*(16)C7 3501 0.000004814 - 2.654369735
196 RY*(17)C7 3502 0.000003369 - 1.540913278
197 RY*(18)C7 3503 0.000009195 - 2.253854136
198 RY*(19)C7 3504 0.000007121 - 1.784427585
199 RY*(20)C7 3505 0.000002350 - 0.783305553
200 RY*(21)C7 3506 0.000002526 - 2.605467563
201 RY*(22)C7 3507 0.000001978 - 3.049470086
202 RY*(1)C8 3508 0.005380094 - 1.046550551
203 RY*(2)C8 3509 0.003407696 - 0.677530610
204 RY*(3)C8 3510 0.001950116 - 0.819140742
205 RY*(4)C8 3511 0.000725739 - 1.166244702
206 RY*(5)C8 3512 0.000489358 - 1.302497612
207 RY*(6)C8 3513 0.000434554 - 1.251483028
208 RY*(7)C8 3514 0.000275329 - 1.447431805
209 RY*(8)C8 3515 0.000229563 - 2.408881217
210 RY*(9)C8 3516 0.000126959 - 1.849882728
211 RY*(10)C8 3517 0.000093714 - 2.234119524
212 RY*(11)C8 3518 0.000061886 - 2.116205928
213 RY*(12)C8 3519 0.000027680 - 1.494035845
214 RY*(13)C8 3520 0.000036388 - 2.463677209
215 RY*(14)C8 3521 0.000037323 - 2.164546714
216 RY*(15)C8 3522 0.000013244 - 0.951137641
217 RY*(16)C8 3523 0.000004677 - 2.925475996
218 RY*(17)C8 3524 0.000002910 - 19.492047833
219 RY*(18)C8 3525 0.000005119 - 2.729847225
220 RY*(19)C8 3526 0.000003701 - 2.657418583
221 RY*(20)C8 3527 0.000010432 - 2.117948284
222 RY*(21)C8 3528 0.000004641 - 2.443017145
223 RY*(22)C8 3529 0.000003390 - 3.209186082
224 RY*(1)C9 3530 0.008077596 - 0.714134844
225 RY*(2)C9 3531 0.003460310 - 0.788406767
226 RY*(3)C9 3532 0.001670081 - 1.283312254
227 RY*(4)C9 3533 0.001327256 - 0.639688608
228 RY*(5)C9 3534 0.000861306 - 1.223150912
229 RY*(6)C9 3535 0.000649689 - 1.705151534
230 RY*(7)C9 3536 0.000434275 - 1.737721217
231 RY*(8)C9 3537 0.000368681 - 1.468914961
232 RY*(9)C9 3538 0.000323143 - 1.638535094
233 RY*(10)C9 3539 0.000253876 - 1.836298341
234 RY*(11)C9 3540 0.000211656 - 0.996447641
235 RY*(12)C9 3541 0.000150576 - 2.298779692
236 RY*(13)C9 3542 0.000106257 - 2.390018586
237 RY*(14)C9 3543 0.000113520 - 1.742859122
238 RY*(15)C9 3544 0.000037174 - 2.581558193
239 RY*(16)C9 3545 0.000033362 - 2.502054690
240 RY*(17)C9 3546 0.000015232 - 2.773830242
241 RY*(18)C9 3547 0.000015050 - 2.862222990
242 RY*(19)C9 3548 0.000011089 - 1.676842165
243 RY*(20)C9 3549 0.000000829 - 21.299142973
244 RY*(21)C9 3550 0.000004581 - 2.552814196
245 RY*(22)C9 3551 0.000003644 - 3.062437115
246 RY*(1)H10 3552 0.001251331 - 0.834979681
247 RY*(2)H10 3553 0.000155833 - 2.105507533
248 RY*(3)H10 3554 0.000105953 - 2.299728173
249 RY*(4)H10 3555 0.000063958 - 1.833405342
250 RY*(5)H10 3556 0.000045541 - 2.484851281
251 RY*(1)N11 3557 0.016977410 - 0.821251322
252 RY*(2)N11 3558 0.008775989 - 1.109962276
253 RY*(3)N11 3559 0.007502668 - 1.659364511
254 RY*(4)N11 3560 0.004004839 - 1.510866553
255 RY*(5)N11 3561 0.003135733 - 2.099605176
256 RY*(6)N11 3562 0.002326282 - 0.739787839
257 RY*(7)N11 3563 0.000677975 - 1.257055404
258 RY*(8)N11 3564 0.000337481 - 1.408155060
259 RY*(9)N11 3565 0.000159562 - 1.632161279
260 RY*(10)N11 3566 0.000104520 - 1.051207379
261 RY*(11)N11 3567 0.000042984 - 1.854158873
262 RY*(12)N11 3568 0.000041918 - 1.633207569
263 RY*(13)N11 3569 0.000023149 - 1.898100015
264 RY*(14)N11 3570 0.000009649 - 3.674635364
265 RY*(15)N11 3571 0.000000738 - 33.836348570
266 RY*(16)N11 3572 0.000004129 - 4.081795925
267 RY*(17)N11 3573 0.000001392 - 3.693371792
268 RY*(18)N11 3574 0.000008010 - 4.124506193
269 RY*(19)N11 3575 0.000001279 - 3.500544698
270 RY*(20)N11 3576 0.000004998 - 4.526282192
271 RY*(21)N11 3577 0.000004298 - 3.830103663
272 RY*(22)N11 3578 0.000007175 - 4.270578075
273 RY*(1)O12 3579 0.003486498 - 0.646206670
274 RY*(2)O12 3580 0.001895377 - 0.762038042
275 RY*(3)O12 3581 0.000712393 - 0.944346048
276 RY*(4)O12 3582 0.000250632 - 1.705644376
277 RY*(5)O12 3583 0.000147276 - 1.165370735
278 RY*(6)O12 3584 0.000105215 - 1.297617138
279 RY*(7)O12 3585 0.000052567 - 2.638155536
280 RY*(8)O12 3586 0.000028860 - 1.470561927
281 RY*(9)O12 3587 0.000026024 - 1.317946083
282 RY*(10)O12 3588 0.000016537 - 1.268651496
283 RY*(11)O12 3589 0.000004845 - 4.602961711
284 RY*(12)O12 3590 0.000001087 - 4.606112937
285 RY*(13)O12 3591 0.000003829 - 1.359304171
286 RY*(14)O12 3592 0.000001193 - 6.258116082
287 RY*(15)O12 3593 0.000006735 - 1.664931671
288 RY*(16)O12 3594 0.000000304 - 6.526352426
289 RY*(17)O12 3595 0.000000775 - 4.807219085
290 RY*(18)O12 3596 0.000000630 - 6.366702807
291 RY*(19)O12 3597 0.000000013 - 49.230053665
292 RY*(20)O12 3598 0.000000465 - 6.500054526
293 RY*(21)O12 3599 0.000003411 - 1.447669328
294 RY*(22)O12 3600 0.000000401 - 6.410057808
295 RY*(1)O13 3601 0.003458418 - 0.640223031
296 RY*(2)O13 3602 0.001772254 - 0.728038458
297 RY*(3)O13 3603 0.000696060 - 0.977922812
298 RY*(4)O13 3604 0.000283706 - 1.539480917
299 RY*(5)O13 3605 0.000152477 - 1.183699713
300 RY*(6)O13 3606 0.000129539 - 1.195458415
301 RY*(7)O13 3607 0.000105550 - 1.243620118
302 RY*(8)O13 3608 0.000064464 - 2.201781677
303 RY*(9)O13 3609 0.000034805 - 1.287055075
304 RY*(10)O13 3610 0.000041214 - 2.668038379
305 RY*(11)O13 3611 0.000000777 - 4.913716770
306 RY*(12)O13 3612 0.000001708 - 4.650207228
307 RY*(13)O13 3613 0.000000020 - 49.298922940
308 RY*(14)O13 3614 0.000000721 - 6.484997386
309 RY*(15)O13 3615 0.000005986 - 1.546944310
310 RY*(16)O13 3616 0.000000817 - 6.514296776
311 RY*(17)O13 3617 0.000005515 - 3.331008100
312 RY*(18)O13 3618 0.000000360 - 6.424926572
313 RY*(19)O13 3619 0.000009214 - 1.692896025
314 RY*(20)O13 3620 0.000001168 - 6.461527067
315 RY*(21)O13 3621 0.000006224 - 1.722425953
316 RY*(22)O13 3622 0.000000642 - 6.543821960
317 RY*(1)H14 3623 0.000675418 - 1.161693441
318 RY*(2)H14 3624 0.000210332 - 1.809556617
319 RY*(3)H14 3625 0.000158326 - 1.882412159
320 RY*(4)H14 3626 0.000041882 - 2.364623425
321 RY*(5)H14 3627 0.000030778 - 2.406138891
322 RY*(1)H15 3628 0.000375258 - 1.164861028
323 RY*(2)H15 3629 0.000194577 - 1.756880290
324 RY*(3)H15 3630 0.000168364 - 1.920799441
325 RY*(4)H15 3631 0.000037178 - 2.418205060
326 RY*(5)H15 3632 0.000031419 - 2.339018252
327 RY*(1)H16 3633 0.000236697 - 1.271487304
328 RY*(2)H16 3634 0.000172801 - 1.982195767
329 RY*(3)H16 3635 0.000144423 - 1.728156461
330 RY*(4)H16 3636 0.000049196 - 2.402873663
331 RY*(5)H16 3637 0.000033577 - 2.275870002
332 RY*(1)H17 3638 0.001158686 - 1.281948840
333 RY*(2)H17 3639 0.000214182 - 1.810048333
334 RY*(3)H17 3640 0.000176972 - 1.964836268
335 RY*(4)H17 3641 0.000041299 - 2.442426774
336 RY*(5)H17 3642 0.000049746 - 2.298983313
337 RY*(1)H18 3643 0.001701243 - 1.617754490
338 RY*(2)H18 3644 0.000433626 - 1.769718634
339 RY*(3)H18 3645 0.000233865 - 2.457670345
340 RY*(4)H18 3646 0.000156934 - 1.925231291
341 RY*(5)H18 3647 0.000041423 - 2.258615609
342 RY*(1)O19 3648 0.002423730 - 1.000809550
343 RY*(2)O19 3649 0.000826782 - 1.148678874
344 RY*(3)O19 3650 0.000785365 - 0.524300922
345 RY*(4)O19 3651 0.000200714 - 1.167393465
346 RY*(5)O19 3652 0.000150264 - 1.509345774
347 RY*(6)O19 3653 0.000092697 - 1.601673719
348 RY*(7)O19 3654 0.000074593 - 1.462775254
349 RY*(8)O19 3655 0.000068086 - 2.604004267
350 RY*(9)O19 3656 0.000021645 - 1.492333417
351 RY*(10)O19 3657 0.000029564 - 1.664839471
352 RY*(11)O19 3658 0.000028917 - 3.268712566
353 RY*(12)O19 3659 0.000000248 - 4.790698496
354 RY*(13)O19 3660 0.000000043 - 49.208999110
355 RY*(14)O19 3661 0.000001009 - 5.889628667
356 RY*(15)O19 3662 0.000004859 - 3.279970367
357 RY*(16)O19 3663 0.000000074 - 6.327599709
358 RY*(17)O19 3664 0.000000344 - 1.267065286
359 RY*(18)O19 3665 0.000000922 - 6.149200343
360 RY*(19)O19 3666 0.000002278 - 4.873934355
361 RY*(20)O19 3667 0.000000872 - 6.574058150
362 RY*(21)O19 3668 0.000005844 - 0.841854622
363 RY*(22)O19 3669 0.000001065 - 6.580665681
364 RY*(1)H20 3670 0.000614624 - 0.888155884
365 RY*(2)H20 3671 0.000141540 - 1.759256721
366 RY*(3)H20 3672 0.000117342 - 2.035003867
367 RY*(4)H20 3673 0.000096804 - 2.068281930
368 RY*(5)H20 3674 0.000025145 - 2.131326874
369 RY*(1)H21 3675 0.000768813 - 0.576459361
370 RY*(2)H21 3676 0.000118427 - 1.873489872
371 RY*(3)H21 3677 0.000110192 - 1.840886951
372 RY*(4)H21 3678 0.000073308 - 2.097782633
373 RY*(5)H21 3679 0.000028889 - 2.415768238
374 RY*(1)H22 3680 0.000727511 - 0.591721905
375 RY*(2)H22 3681 0.000116445 - 1.848022160
376 RY*(3)H22 3682 0.000109899 - 1.854852867
377 RY*(4)H22 3683 0.000077535 - 2.102862024
378 RY*(5)H22 3684 0.000027826 - 2.416254989
379 BD*(1)C1-C2 0.045591945 - 0.225428662
380 BD*(1)C1-H20 0.002787826 - 0.260918962
381 BD*(1)C1-H21 0.004796322 - 0.234853695
382 BD*(1)C1-H22 0.004784601 - 0.233839292
383 BD*(1)C2-N3 0.122088475 - 0.134188233
384 BD*(1)C2-O19 0.014161463 - 0.466507687
385 BD*(2)C2-O19 0.147240888 - -0.161419600
386 BD*(1)N3-C4 0.023349260 - 0.304093160
387 BD*(2)N3-C4 0.419052489 - -0.236165060
388 BD*(1)N3-H18 0.035617188 - 0.197103336
389 BD*(1)C4-C5 0.023587037 - 0.324694816
390 BD*(1)C4-C9 0.030743516 - 0.162449308
391 BD*(1)C5-C6 0.013516897 - 0.401653857
392 BD*(2)C5-C6 0.149059838 - -0.158855107
393 BD*(1)C5-H17 0.016589268 - 0.271150163
394 BD*(1)C6-C7 0.017493818 - 0.313433538
395 BD*(1)C6-H16 0.011021886 - 0.258000298
396 BD*(1)C7-C8 0.013627834 - 0.446523620
397 BD*(2)C7-C8 0.071694347 - -0.144644962
398 BD*(1)C7-H15 0.014042556 - 0.260729576
399 BD*(1)C8-C9 0.019364486 - 0.218540297
400 BD*(1)C8-H14 0.012264951 - 0.259198374
401 BD*(1)C9-H10 0.015819343 - 0.166558656
402 BD*(1)C9-N11 0.144392454 - -0.021876588
403 BD*(1)N11-O12 0.056541830 - 0.269730171
404 BD*(2)N11-O12 0.540778804 - -0.306898933
405 BD*(1)N11-O13 0.099427811 - 0.204383047

Quote

IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW.