WebMO Job Summary

146441: C10H11O3N 4-acetyloxyacetanilide conformer 1, 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 C10H11NO3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -668.35054684 Hartree
Dipole Moment 1.6871 Debye
Server class (147426)
CPU time 622.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.7645373 0.09221503831
b 0.2629208 0.00877009388
c 0.2408053 0.00803240020

Partial Charges

Atom Symbol Charge
1 C -0.654164  
2 C 0.655884  
3 N -0.395630  
4 C 0.672594  
5 C -0.659521  
6 C 0.047970  
7 C 0.389762  
8 C -0.482639  
9 C 0.102277  
10 H 0.154118  
11 H 0.094963  
12 O -0.492530  
13 C 0.734517  
14 C -0.570025  
15 H 0.149468  
16 H 0.144720  
17 H 0.144720  
18 O -0.433653  
19 H 0.147747  
20 H 0.071140  
21 H 0.229171  
22 O -0.481568  
23 H 0.154562  
24 H 0.138059  
25 H 0.138059  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.18895
2 - 2 - -19.12363
3 - 2 - -19.10228
4 - 2 - -14.36484
5 - 2 - -10.31727
6 - 2 - -10.28885
7 - 2 - -10.2448
8 - 2 - -10.23
9 - 2 - -10.18756
10 - 2 - -10.18752
11 - 2 - -10.18613
12 - 2 - -10.18285
13 - 2 - -10.18272
14 - 2 - -10.17838
15 - 2 - -1.12384
16 - 2 - -1.05561
17 - 2 - -1.04325
18 - 2 - -0.95657
19 - 2 - -0.86763
20 - 2 - -0.79283
21 - 2 - -0.76486
22 - 2 - -0.76291
23 - 2 - -0.7313
24 - 2 - -0.67006
25 - 2 - -0.63572
26 - 2 - -0.60732
27 - 2 - -0.57554
28 - 2 - -0.55162
29 - 2 - -0.5095
30 - 2 - -0.50417
31 - 2 - -0.49069
32 - 2 - -0.48905
33 - 2 - -0.46881
34 - 2 - -0.45629
35 - 2 - -0.45344
36 - 2 - -0.44294
37 - 2 - -0.43516
38 - 2 - -0.42389
39 - 2 - -0.4223
40 - 2 - -0.41514
41 - 2 - -0.40831
42 - 2 - -0.40655
43 - 2 - -0.38307
44 - 2 - -0.37657
45 - 2 - -0.36146
46 - 2 - -0.35438
47 - 2 - -0.30993
48 - 2 - -0.28965
49 - 2 - -0.26895
50 - 2 - -0.26868
51 - 2 - -0.22767
52 - 0 - -0.03432
53 - 0 - -0.02501
54 - 0 - -0.0143
55 - 0 - -0.00291
56 - 0 - 0.00271
57 - 0 - 0.01568
58 - 0 - 0.02277
59 - 0 - 0.02448
60 - 0 - 0.03633
61 - 0 - 0.03914
62 - 0 - 0.04537
63 - 0 - 0.0472
64 - 0 - 0.04852
65 - 0 - 0.05443
66 - 0 - 0.06069
67 - 0 - 0.06729
68 - 0 - 0.07199
69 - 0 - 0.08179
70 - 0 - 0.0854
71 - 0 - 0.08698
72 - 0 - 0.0913
73 - 0 - 0.09607
74 - 0 - 0.10181
75 - 0 - 0.11743
76 - 0 - 0.11859
77 - 0 - 0.12328
78 - 0 - 0.12928
79 - 0 - 0.13024
80 - 0 - 0.13755
81 - 0 - 0.13851
82 - 0 - 0.14359
83 - 0 - 0.14581
84 - 0 - 0.15286
85 - 0 - 0.16206
86 - 0 - 0.16405
87 - 0 - 0.16762
88 - 0 - 0.17512
89 - 0 - 0.181
90 - 0 - 0.18614
91 - 0 - 0.18959
92 - 0 - 0.19353
93 - 0 - 0.20119
94 - 0 - 0.20631
95 - 0 - 0.20776
96 - 0 - 0.20814
97 - 0 - 0.2167
98 - 0 - 0.21875
99 - 0 - 0.22234
100 - 0 - 0.22744
101 - 0 - 0.23034
102 - 0 - 0.23748
103 - 0 - 0.23812
104 - 0 - 0.24233
105 - 0 - 0.2528
106 - 0 - 0.25491
107 - 0 - 0.26749
108 - 0 - 0.27384
109 - 0 - 0.27592
110 - 0 - 0.27993
111 - 0 - 0.28287
112 - 0 - 0.28882
113 - 0 - 0.29499
114 - 0 - 0.29557
115 - 0 - 0.30077
116 - 0 - 0.30297
117 - 0 - 0.30691
118 - 0 - 0.31428
119 - 0 - 0.32118
120 - 0 - 0.32375
121 - 0 - 0.33957
122 - 0 - 0.34586
123 - 0 - 0.35424
124 - 0 - 0.35854
125 - 0 - 0.36778
126 - 0 - 0.37208
127 - 0 - 0.38271
128 - 0 - 0.39235
129 - 0 - 0.4071
130 - 0 - 0.4089
131 - 0 - 0.41155
132 - 0 - 0.43436
133 - 0 - 0.44
134 - 0 - 0.45749
135 - 0 - 0.46441
136 - 0 - 0.47193
137 - 0 - 0.48998
138 - 0 - 0.49327
139 - 0 - 0.49547
140 - 0 - 0.51079
141 - 0 - 0.5149
142 - 0 - 0.51955
143 - 0 - 0.52295
144 - 0 - 0.52553
145 - 0 - 0.52731
146 - 0 - 0.5327
147 - 0 - 0.53356
148 - 0 - 0.55463
149 - 0 - 0.55676
150 - 0 - 0.56601
151 - 0 - 0.57182
152 - 0 - 0.57897
153 - 0 - 0.59628
154 - 0 - 0.59993
155 - 0 - 0.6056
156 - 0 - 0.61323
157 - 0 - 0.62382
158 - 0 - 0.63221
159 - 0 - 0.63245
160 - 0 - 0.64353
161 - 0 - 0.65047
162 - 0 - 0.66163
163 - 0 - 0.67552
164 - 0 - 0.67613
165 - 0 - 0.68471
166 - 0 - 0.6901
167 - 0 - 0.69339
168 - 0 - 0.70361
169 - 0 - 0.70678
170 - 0 - 0.71506
171 - 0 - 0.72508
172 - 0 - 0.73623
173 - 0 - 0.7513
174 - 0 - 0.75899
175 - 0 - 0.767
176 - 0 - 0.76975
177 - 0 - 0.77258
178 - 0 - 0.78359
179 - 0 - 0.78591
180 - 0 - 0.79569
181 - 0 - 0.80336
182 - 0 - 0.81727
183 - 0 - 0.82902
184 - 0 - 0.83032
185 - 0 - 0.84046
186 - 0 - 0.84623
187 - 0 - 0.85315
188 - 0 - 0.85338
189 - 0 - 0.87191
190 - 0 - 0.87501
191 - 0 - 0.89237
192 - 0 - 0.89816
193 - 0 - 0.91231
194 - 0 - 0.928
195 - 0 - 0.94111
196 - 0 - 0.96422
197 - 0 - 1.00489
198 - 0 - 1.00588
199 - 0 - 1.01281
200 - 0 - 1.01885
201 - 0 - 1.02625
202 - 0 - 1.04278
203 - 0 - 1.04861
204 - 0 - 1.05428
205 - 0 - 1.08965
206 - 0 - 1.09671
207 - 0 - 1.09676
208 - 0 - 1.1011
209 - 0 - 1.12119
210 - 0 - 1.12439
211 - 0 - 1.13085
212 - 0 - 1.13594
213 - 0 - 1.14783
214 - 0 - 1.1482
215 - 0 - 1.15683
216 - 0 - 1.15998
217 - 0 - 1.1779
218 - 0 - 1.19949
219 - 0 - 1.20204
220 - 0 - 1.22373
221 - 0 - 1.22652
222 - 0 - 1.24272
223 - 0 - 1.24391
224 - 0 - 1.25156
225 - 0 - 1.27779
226 - 0 - 1.29425
227 - 0 - 1.30589
228 - 0 - 1.30932
229 - 0 - 1.32059
230 - 0 - 1.34476
231 - 0 - 1.34932
232 - 0 - 1.35338
233 - 0 - 1.37262
234 - 0 - 1.3808
235 - 0 - 1.39139
236 - 0 - 1.43008
237 - 0 - 1.43436
238 - 0 - 1.43582
239 - 0 - 1.43984
240 - 0 - 1.45858
241 - 0 - 1.47035
242 - 0 - 1.50226
243 - 0 - 1.50924
244 - 0 - 1.54134
245 - 0 - 1.54223
246 - 0 - 1.56334
247 - 0 - 1.58275
248 - 0 - 1.62478
249 - 0 - 1.63348
250 - 0 - 1.65024
251 - 0 - 1.65301
252 - 0 - 1.66155
253 - 0 - 1.69245
254 - 0 - 1.7173
255 - 0 - 1.72208
256 - 0 - 1.72795
257 - 0 - 1.72968
258 - 0 - 1.7416
259 - 0 - 1.77067
260 - 0 - 1.78013
261 - 0 - 1.78116
262 - 0 - 1.79737
263 - 0 - 1.8506
264 - 0 - 1.85962
265 - 0 - 1.87154
266 - 0 - 1.90011
267 - 0 - 1.90863
268 - 0 - 1.93803
269 - 0 - 1.95625
270 - 0 - 1.96751
271 - 0 - 1.97157
272 - 0 - 1.98839
273 - 0 - 2.00248
274 - 0 - 2.01334
275 - 0 - 2.02252
276 - 0 - 2.0456
277 - 0 - 2.06003
278 - 0 - 2.09794
279 - 0 - 2.15946
280 - 0 - 2.19707
281 - 0 - 2.20817
282 - 0 - 2.21822
283 - 0 - 2.23723
284 - 0 - 2.23979
285 - 0 - 2.24369
286 - 0 - 2.29529
287 - 0 - 2.31171
288 - 0 - 2.34049
289 - 0 - 2.34652
290 - 0 - 2.3639
291 - 0 - 2.37922
292 - 0 - 2.39432
293 - 0 - 2.42618
294 - 0 - 2.47633
295 - 0 - 2.49012
296 - 0 - 2.51508
297 - 0 - 2.52446
298 - 0 - 2.53413
299 - 0 - 2.60892
300 - 0 - 2.62124
301 - 0 - 2.62881
302 - 0 - 2.63837
303 - 0 - 2.64233
304 - 0 - 2.65414
305 - 0 - 2.66595
306 - 0 - 2.67974
307 - 0 - 2.71095
308 - 0 - 2.75861
309 - 0 - 2.76418
310 - 0 - 2.78749
311 - 0 - 2.80201
312 - 0 - 2.80331
313 - 0 - 2.80835
314 - 0 - 2.81994
315 - 0 - 2.83271
316 - 0 - 2.848
317 - 0 - 2.86525
318 - 0 - 2.87268
319 - 0 - 2.87631
320 - 0 - 2.88475
321 - 0 - 2.90512
322 - 0 - 2.96795
323 - 0 - 3.01837
324 - 0 - 3.04379
325 - 0 - 3.10151
326 - 0 - 3.10583
327 - 0 - 3.12408
328 - 0 - 3.12419
329 - 0 - 3.15079
330 - 0 - 3.16227
331 - 0 - 3.17588
332 - 0 - 3.18061
333 - 0 - 3.19092
334 - 0 - 3.22059
335 - 0 - 3.27521
336 - 0 - 3.28578
337 - 0 - 3.28689
338 - 0 - 3.29378
339 - 0 - 3.30119
340 - 0 - 3.3262
341 - 0 - 3.32912
342 - 0 - 3.35371
343 - 0 - 3.36445
344 - 0 - 3.37812
345 - 0 - 3.39115
346 - 0 - 3.40341
347 - 0 - 3.40643
348 - 0 - 3.41684
349 - 0 - 3.42683
350 - 0 - 3.43666
351 - 0 - 3.4501
352 - 0 - 3.4577
353 - 0 - 3.4726
354 - 0 - 3.47601
355 - 0 - 3.47884
356 - 0 - 3.50755
357 - 0 - 3.51391
358 - 0 - 3.54229
359 - 0 - 3.56499
360 - 0 - 3.57412
361 - 0 - 3.58405
362 - 0 - 3.594
363 - 0 - 3.59492
364 - 0 - 3.60251
365 - 0 - 3.61346
366 - 0 - 3.61728
367 - 0 - 3.65546
368 - 0 - 3.67141
369 - 0 - 3.74482
370 - 0 - 3.75937
371 - 0 - 3.76908
372 - 0 - 3.77092
373 - 0 - 3.80133
374 - 0 - 3.82595
375 - 0 - 3.84554
376 - 0 - 3.85842
377 - 0 - 3.88526
378 - 0 - 3.91146
379 - 0 - 3.92879
380 - 0 - 3.94331
381 - 0 - 3.9548
382 - 0 - 3.98185
383 - 0 - 4.08359
384 - 0 - 4.10954
385 - 0 - 4.1415
386 - 0 - 4.16777
387 - 0 - 4.18612
388 - 0 - 4.19019
389 - 0 - 4.27044
390 - 0 - 4.27248
391 - 0 - 4.3387
392 - 0 - 4.36053
393 - 0 - 4.39958
394 - 0 - 4.55054
395 - 0 - 4.56233
396 - 0 - 4.76785
397 - 0 - 4.81342
398 - 0 - 4.96194
399 - 0 - 5.00762
400 - 0 - 5.04359
401 - 0 - 5.06139
402 - 0 - 5.0623
403 - 0 - 5.08721
404 - 0 - 5.13754
405 - 0 - 5.26708
406 - 0 - 5.29134
407 - 0 - 5.34416
408 - 0 - 5.44081
409 - 0 - 5.49336
410 - 0 - 5.56368
411 - 0 - 5.73583
412 - 0 - 5.90142
413 - 0 - 6.12523
414 - 0 - 6.14801
415 - 0 - 6.76546
416 - 0 - 6.831
417 - 0 - 6.89349
418 - 0 - 6.90145
419 - 0 - 6.91838
420 - 0 - 6.98266
421 - 0 - 7.0498
422 - 0 - 7.06913
423 - 0 - 7.12101
424 - 0 - 7.22783
425 - 0 - 7.24669
426 - 0 - 7.28418
427 - 0 - 7.30871
428 - 0 - 7.54596
429 - 0 - 7.56951
430 - 0 - 23.71797
431 - 0 - 23.96719
432 - 0 - 23.97703
433 - 0 - 24.01896
434 - 0 - 24.03671
435 - 0 - 24.07444
436 - 0 - 24.09154
437 - 0 - 24.11031
438 - 0 - 24.15699
439 - 0 - 24.20875
440 - 0 - 35.70491
441 - 0 - 50.00468
442 - 0 - 50.04041
443 - 0 - 50.04163
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66177  
2 C 0.68754  
3 N -0.61184  
4 C 0.14608  
5 C -0.21508  
6 C -0.23970  
7 C 0.28051  
8 C -0.20938  
9 C -0.21669  
10 H 0.25141  
11 H 0.21966  
12 O -0.55169  
13 C 0.82436  
14 C -0.66310  
15 H 0.22394  
16 H 0.22820  
17 H 0.22820  
18 O -0.59858  
19 H 0.24987  
20 H 0.20048  
21 H 0.38740  
22 O -0.62412  
23 H 0.23293  
24 H 0.21568  
25 H 0.21568  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999289034 - -10.047110678
2 C1 Val(2S) 1.118502758 - -0.282466458
3 C1 Ryd(4S) 0.000309241 - 1.042787228
4 C1 Ryd(3S) 0.000161757 - 0.649010938
5 C1 Ryd(5S) 0.000002084 - 23.350299648
6 C1 Val(2p) 1.180366677 - -0.124267688
7 C1 Ryd(4p) 0.001694085 - 0.694768570
8 C1 Ryd(3p) 0.000133333 - 0.574984740
9 C1 Ryd(5p) 0.000066378 - 2.687990104
10 C1 Val(2p) 1.145714368 - -0.119208346
11 C1 Ryd(4p) 0.001490389 - 0.648242898
12 C1 Ryd(3p) 0.000111069 - 0.609980583
13 C1 Ryd(5p) 0.000028482 - 2.607321940
14 C1 Val(2p) 1.207006638 - -0.120404740
15 C1 Ryd(4p) 0.000096405 - 0.587284185
16 C1 Ryd(3p) 0.000071851 - 0.527273415
17 C1 Ryd(5p) 0.000011025 - 2.701703423
18 C1 Ryd(3d) 0.001844860 - 1.762646497
19 C1 Ryd(4d) 0.000070714 - 3.248157267
20 C1 Ryd(3d) 0.001092531 - 1.196666077
21 C1 Ryd(4d) 0.000177513 - 2.863009894
22 C1 Ryd(3d) 0.001237019 - 1.528279052
23 C1 Ryd(4d) 0.000101673 - 3.178039358
24 C1 Ryd(3d) 0.000786834 - 1.470290416
25 C1 Ryd(4d) 0.000145457 - 3.123047853
26 C1 Ryd(3d) 0.001215298 - 1.596954011
27 C1 Ryd(4d) 0.000038787 - 3.229058262
28 C2 Cor(1S) 1.999443913 - -10.166288982
29 C2 Val(2S) 0.779172590 - -0.135524768
30 C2 Ryd(3S) 0.004006712 - 0.761097051
31 C2 Ryd(4S) 0.000127234 - 1.968558320
32 C2 Ryd(5S) 0.000037451 - 21.319665684
33 C2 Val(2p) 0.858901135 - -0.030111421
34 C2 Ryd(4p) 0.006051992 - 1.233967615
35 C2 Ryd(3p) 0.000317922 - 0.461262588
36 C2 Ryd(5p) 0.000197928 - 2.498033830
37 C2 Val(2p) 0.854083445 - -0.033473790
38 C2 Ryd(4p) 0.015654769 - 1.210844001
39 C2 Ryd(3p) 0.000230043 - 0.518427527
40 C2 Ryd(5p) 0.000177595 - 2.576866535
41 C2 Val(2p) 0.785617396 - -0.125460093
42 C2 Ryd(4p) 0.001385228 - 0.760132249
43 C2 Ryd(3p) 0.000485286 - 0.327791192
44 C2 Ryd(5p) 0.000263509 - 2.507101695
45 C2 Ryd(4d) 0.001708042 - 3.517483175
46 C2 Ryd(3d) 0.000049820 - 3.310240500
47 C2 Ryd(4d) 0.001097778 - 2.681080777
48 C2 Ryd(3d) 0.000082823 - 2.407160508
49 C2 Ryd(4d) 0.001278790 - 2.804235254
50 C2 Ryd(3d) 0.000033411 - 2.495591197
51 C2 Ryd(4d) 0.001660242 - 3.371193750
52 C2 Ryd(3d) 0.000046353 - 3.114286916
53 C2 Ryd(4d) 0.000254122 - 2.875740288
54 C2 Ryd(3d) 0.000091337 - 2.706297203
55 N3 Cor(1S) 1.999256382 - -14.192416309
56 N3 Val(2S) 1.246011787 - -0.546821138
57 N3 Ryd(4S) 0.000916385 - 1.639932503
58 N3 Ryd(3S) 0.000036828 - 1.359216959
59 N3 Ryd(5S) 0.000001615 - 34.882590652
60 N3 Val(2p) 1.307129766 - -0.264735121
61 N3 Ryd(4p) 0.002180694 - 1.102045952
62 N3 Ryd(3p) 0.000682241 - 0.902432021
63 N3 Ryd(5p) 0.000073526 - 4.492954031
64 N3 Val(2p) 1.363436055 - -0.255626050
65 N3 Ryd(4p) 0.004940502 - 0.936575839
66 N3 Ryd(3p) 0.000616549 - 0.789875456
67 N3 Ryd(5p) 0.000031390 - 4.484083036
68 N3 Val(2p) 1.676097081 - -0.275340570
69 N3 Ryd(3p) 0.002592532 - 0.442477108
70 N3 Ryd(4p) 0.000903717 - 0.555426926
71 N3 Ryd(5p) 0.000002583 - 3.854677034
72 N3 Ryd(3d) 0.001328663 - 1.896446068
73 N3 Ryd(4d) 0.000109902 - 5.112834124
74 N3 Ryd(3d) 0.000669305 - 1.345437989
75 N3 Ryd(4d) 0.000089622 - 4.789360178
76 N3 Ryd(3d) 0.000426350 - 1.256404381
77 N3 Ryd(4d) 0.000040871 - 4.680322158
78 N3 Ryd(3d) 0.001892414 - 1.960664524
79 N3 Ryd(4d) 0.000274174 - 5.195243622
80 N3 Ryd(3d) 0.002077881 - 1.599952585
81 N3 Ryd(4d) 0.000024321 - 4.928789415
82 C4 Cor(1S) 1.998951687 - -10.088121885
83 C4 Val(2S) 0.833512882 - -0.134952659
84 C4 Ryd(4S) 0.000937884 - 1.142852475
85 C4 Ryd(3S) 0.000069238 - 0.867971050
86 C4 Ryd(5S) 0.000017454 - 20.985983079
87 C4 Val(2p) 0.938955760 - -0.051600324
88 C4 Ryd(4p) 0.006656431 - 1.184987435
89 C4 Ryd(3p) 0.000085262 - 0.890008370
90 C4 Ryd(5p) 0.000105837 - 3.352198249
91 C4 Val(2p) 1.045657875 - -0.066575399
92 C4 Ryd(4p) 0.005560488 - 1.268809846
93 C4 Ryd(3p) 0.000114003 - 0.743475823
94 C4 Ryd(5p) 0.000175371 - 3.169245529
95 C4 Val(2p) 1.016087273 - -0.124408138
96 C4 Ryd(4p) 0.001133379 - 0.583436468
97 C4 Ryd(3p) 0.000438733 - 0.489166668
98 C4 Ryd(5p) 0.000012679 - 2.679396440
99 C4 Ryd(3d) 0.000876591 - 2.741904500
100 C4 Ryd(4d) 0.000702449 - 3.218015357
101 C4 Ryd(4d) 0.000729913 - 2.418380802
102 C4 Ryd(3d) 0.000108818 - 2.123833076
103 C4 Ryd(4d) 0.000551062 - 2.395189928
104 C4 Ryd(3d) 0.000069016 - 2.152605623
105 C4 Ryd(3d) 0.000543677 - 2.847159528
106 C4 Ryd(4d) 0.000843670 - 3.356680042
107 C4 Ryd(4d) 0.000628278 - 2.752697303
108 C4 Ryd(3d) 0.000397648 - 2.749684409
109 C5 Cor(1S) 1.999078084 - -10.040109715
110 C5 Val(2S) 0.935306858 - -0.172402743
111 C5 Ryd(3S) 0.001181309 - 1.479762251
112 C5 Ryd(4S) 0.000091000 - 1.636897911
113 C5 Ryd(5S) 0.000017152 - 20.423312349
114 C5 Val(2p) 1.056910004 - -0.061025157
115 C5 Ryd(4p) 0.003632813 - 1.012382766
116 C5 Ryd(3p) 0.000367997 - 0.647125115
117 C5 Ryd(5p) 0.000158761 - 3.341370718
118 C5 Val(2p) 1.163462550 - -0.071280288
119 C5 Ryd(4p) 0.005205802 - 1.246680551
120 C5 Ryd(3p) 0.000208170 - 0.464713346
121 C5 Ryd(5p) 0.000079788 - 3.473891416
122 C5 Val(2p) 1.042826062 - -0.124252196
123 C5 Ryd(4p) 0.000895765 - 0.541263073
124 C5 Ryd(3p) 0.000494467 - 0.353330605
125 C5 Ryd(5p) 0.000021330 - 2.749771999
126 C5 Ryd(3d) 0.000786525 - 2.150510824
127 C5 Ryd(4d) 0.000299888 - 3.666015181
128 C5 Ryd(3d) 0.000321977 - 1.346808166
129 C5 Ryd(4d) 0.000147386 - 3.155625638
130 C5 Ryd(3d) 0.000397695 - 1.227971198
131 C5 Ryd(4d) 0.000052651 - 3.051442078
132 C5 Ryd(3d) 0.000716025 - 2.216568976
133 C5 Ryd(4d) 0.000823848 - 3.710445872
134 C5 Ryd(3d) 0.001556870 - 1.873489584
135 C5 Ryd(4d) 0.000036936 - 3.426531855
136 C6 Cor(1S) 1.999032462 - -10.033554461
137 C6 Val(2S) 0.950644123 - -0.169127165
138 C6 Ryd(3S) 0.001485460 - 1.301104648
139 C6 Ryd(4S) 0.000062440 - 2.475099814
140 C6 Ryd(5S) 0.000010492 - 19.843256929
141 C6 Val(2p) 1.172165846 - -0.067452271
142 C6 Ryd(4p) 0.004506476 - 1.304014684
143 C6 Ryd(3p) 0.000272857 - 0.670983398
144 C6 Ryd(5p) 0.000103406 - 3.383919164
145 C6 Val(2p) 1.093844325 - -0.060943072
146 C6 Ryd(4p) 0.004872619 - 1.077967010
147 C6 Ryd(3p) 0.000292742 - 0.741292537
148 C6 Ryd(5p) 0.000129908 - 3.287207993
149 C6 Val(2p) 1.005251025 - -0.116482478
150 C6 Ryd(4p) 0.000990380 - 0.544873627
151 C6 Ryd(3p) 0.000540106 - 0.351926079
152 C6 Ryd(5p) 0.000019413 - 2.757347914
153 C6 Ryd(3d) 0.000820412 - 2.197926992
154 C6 Ryd(4d) 0.000564363 - 3.650558767
155 C6 Ryd(3d) 0.000451211 - 1.338996716
156 C6 Ryd(4d) 0.000100944 - 2.998064501
157 C6 Ryd(3d) 0.000456511 - 1.404505204
158 C6 Ryd(4d) 0.000060227 - 3.056366604
159 C6 Ryd(3d) 0.001067689 - 2.210568803
160 C6 Ryd(4d) 0.000402766 - 3.620337489
161 C6 Ryd(3d) 0.001492304 - 1.900923076
162 C6 Ryd(4d) 0.000055430 - 3.343604228
163 C7 Cor(1S) 1.998677318 - -10.112425751
164 C7 Val(2S) 0.829936838 - -0.145889590
165 C7 Ryd(3S) 0.000755968 - 1.342826016
166 C7 Ryd(4S) 0.000097835 - 3.840770874
167 C7 Ryd(5S) 0.000012133 - 17.903575422
168 C7 Val(2p) 0.849025625 - -0.054055598
169 C7 Ryd(4p) 0.005586340 - 1.239741157
170 C7 Ryd(3p) 0.000160496 - 1.002504664
171 C7 Ryd(5p) 0.000126511 - 3.058780878
172 C7 Val(2p) 0.983578229 - -0.055823887
173 C7 Ryd(4p) 0.006921423 - 1.256123765
174 C7 Ryd(3p) 0.000232937 - 0.878102662
175 C7 Ryd(5p) 0.000165097 - 2.890283692
176 C7 Val(2p) 1.036303277 - -0.130029662
177 C7 Ryd(3p) 0.000826120 - 0.620991550
178 C7 Ryd(4p) 0.000124481 - 0.724797851
179 C7 Ryd(5p) 0.000106474 - 2.418735056
180 C7 Ryd(3d) 0.001339970 - 2.445635495
181 C7 Ryd(4d) 0.000747831 - 3.541439275
182 C7 Ryd(3d) 0.000943485 - 1.892190422
183 C7 Ryd(4d) 0.000104302 - 2.488324695
184 C7 Ryd(3d) 0.000438607 - 1.890768111
185 C7 Ryd(4d) 0.000204665 - 2.584937723
186 C7 Ryd(3d) 0.001124834 - 2.494273989
187 C7 Ryd(4d) 0.000635962 - 3.461747343
188 C7 Ryd(3d) 0.000918145 - 2.281908599
189 C7 Ryd(4d) 0.000395475 - 2.887016569
190 C8 Cor(1S) 1.999055799 - -10.034680866
191 C8 Val(2S) 0.946277476 - -0.170735585
192 C8 Ryd(3S) 0.001311436 - 1.396816240
193 C8 Ryd(4S) 0.000083033 - 2.530266048
194 C8 Ryd(5S) 0.000010584 - 19.634302119
195 C8 Val(2p) 1.059049898 - -0.057133084
196 C8 Ryd(4p) 0.004379887 - 1.025762117
197 C8 Ryd(3p) 0.000289897 - 0.729761983
198 C8 Ryd(5p) 0.000166178 - 3.208341951
199 C8 Val(2p) 1.179447151 - -0.068373313
200 C8 Ryd(4p) 0.005628739 - 1.269446106
201 C8 Ryd(3p) 0.000209495 - 0.501222821
202 C8 Ryd(5p) 0.000075083 - 3.348429743
203 C8 Val(2p) 1.006738296 - -0.116974368
204 C8 Ryd(4p) 0.000932268 - 0.547145633
205 C8 Ryd(3p) 0.000406843 - 0.374916555
206 C8 Ryd(5p) 0.000028200 - 2.723825919
207 C8 Ryd(3d) 0.000882271 - 2.224089270
208 C8 Ryd(4d) 0.000278390 - 3.646309712
209 C8 Ryd(3d) 0.000286029 - 1.384806618
210 C8 Ryd(4d) 0.000137691 - 3.116434219
211 C8 Ryd(3d) 0.000512684 - 1.273337005
212 C8 Ryd(4d) 0.000037658 - 3.015358787
213 C8 Ryd(3d) 0.000715124 - 2.187085472
214 C8 Ryd(4d) 0.000778464 - 3.665842308
215 C8 Ryd(3d) 0.001597039 - 1.892558590
216 C8 Ryd(4d) 0.000062155 - 3.390109757
217 C9 Cor(1S) 1.999054223 - -10.029634079
218 C9 Val(2S) 0.944842478 - -0.163064898
219 C9 Ryd(3S) 0.001279812 - 1.483328568
220 C9 Ryd(4S) 0.000049533 - 4.080394644
221 C9 Ryd(5S) 0.000014876 - 17.968280486
222 C9 Val(2p) 1.171198941 - -0.061134852
223 C9 Ryd(4p) 0.004387533 - 1.320073267
224 C9 Ryd(3p) 0.000280755 - 0.666475808
225 C9 Ryd(5p) 0.000109164 - 3.437509172
226 C9 Val(2p) 1.079044565 - -0.050477038
227 C9 Ryd(4p) 0.004577317 - 1.086834445
228 C9 Ryd(3p) 0.000341877 - 0.713458874
229 C9 Ryd(5p) 0.000129904 - 3.320067667
230 C9 Val(2p) 1.004251735 - -0.112014739
231 C9 Ryd(4p) 0.001134221 - 0.544077415
232 C9 Ryd(3p) 0.000713998 - 0.376945917
233 C9 Ryd(5p) 0.000014949 - 2.770448860
234 C9 Ryd(3d) 0.000741983 - 2.223606304
235 C9 Ryd(4d) 0.000560563 - 3.651984474
236 C9 Ryd(3d) 0.000443272 - 1.345337481
237 C9 Ryd(4d) 0.000075917 - 3.005633447
238 C9 Ryd(3d) 0.000334608 - 1.413741386
239 C9 Ryd(4d) 0.000075348 - 3.070226010
240 C9 Ryd(3d) 0.001082022 - 2.197207214
241 C9 Ryd(4d) 0.000439063 - 3.654298053
242 C9 Ryd(3d) 0.001460346 - 1.928518594
243 C9 Ryd(4d) 0.000050977 - 3.357051460
244 H10 Val(1S) 0.746959289 - 0.079681494
245 H10 Ryd(3S) 0.000879097 - 1.573343946
246 H10 Ryd(2S) 0.000130373 - 1.506040046
247 H10 Ryd(2p) 0.000350081 - 2.895085001
248 H10 Ryd(2p) 0.000088492 - 2.743119101
249 H10 Ryd(2p) 0.000182912 - 1.979679236
250 H11 Val(1S) 0.778819996 - 0.043971121
251 H11 Ryd(2S) 0.000748274 - 1.393103540
252 H11 Ryd(3S) 0.000122459 - 1.641053547
253 H11 Ryd(2p) 0.000045540 - 2.614055580
254 H11 Ryd(2p) 0.000394183 - 2.921477110
255 H11 Ryd(2p) 0.000214066 - 1.932041400
256 O12 Cor(1S) 1.999673590 - -18.983958626
257 O12 Val(2S) 1.592521755 - -0.893782728
258 O12 Ryd(4S) 0.000973390 - 1.982558756
259 O12 Ryd(3S) 0.000075768 - 1.210806727
260 O12 Ryd(5S) 0.000000452 - 49.386461230
261 O12 Val(2p) 1.414853660 - -0.351155985
262 O12 Ryd(4p) 0.002294833 - 1.214965046
263 O12 Ryd(3p) 0.000461374 - 1.161811901
264 O12 Ryd(5p) 0.000105286 - 5.010838190
265 O12 Val(2p) 1.760135406 - -0.361824678
266 O12 Ryd(3p) 0.006132558 - 0.640115729
267 O12 Ryd(4p) 0.000520547 - 0.995455003
268 O12 Ryd(5p) 0.000061531 - 5.088060670
269 O12 Val(2p) 1.766529834 - -0.345430689
270 O12 Ryd(3p) 0.001861090 - 0.498832063
271 O12 Ryd(4p) 0.000556351 - 0.824767194
272 O12 Ryd(5p) 0.000002593 - 4.910215186
273 O12 Ryd(3d) 0.001254059 - 2.772550337
274 O12 Ryd(4d) 0.000062006 - 7.413055343
275 O12 Ryd(3d) 0.000739831 - 2.083410915
276 O12 Ryd(4d) 0.000038803 - 6.863085215
277 O12 Ryd(3d) 0.001213098 - 2.025716918
278 O12 Ryd(4d) 0.000022271 - 6.695530209
279 O12 Ryd(3d) 0.000887689 - 2.758996870
280 O12 Ryd(4d) 0.000063128 - 7.388767417
281 O12 Ryd(3d) 0.000634646 - 2.410831616
282 O12 Ryd(4d) 0.000009733 - 6.973190434
283 C13 Cor(1S) 1.999437583 - -10.202558627
284 C13 Val(2S) 0.776738012 - -0.155602301
285 C13 Ryd(3S) 0.003580769 - 0.800862421
286 C13 Ryd(4S) 0.000088448 - 4.648924936
287 C13 Ryd(5S) 0.000042923 - 18.790785724
288 C13 Val(2p) 0.756789985 - -0.036139204
289 C13 Ryd(4p) 0.006672633 - 1.283025325
290 C13 Ryd(3p) 0.000382369 - 0.515433126
291 C13 Ryd(5p) 0.000169505 - 2.305031071
292 C13 Val(2p) 0.852143277 - -0.034262525
293 C13 Ryd(4p) 0.016766403 - 1.273995252
294 C13 Ryd(3p) 0.000297676 - 0.582681081
295 C13 Ryd(5p) 0.000154659 - 2.291987957
296 C13 Val(2p) 0.751908480 - -0.139308275
297 C13 Ryd(4p) 0.001162448 - 0.811967818
298 C13 Ryd(3p) 0.000265421 - 0.425792105
299 C13 Ryd(5p) 0.000320259 - 2.303531360
300 C13 Ryd(3d) 0.002236599 - 3.187716484
301 C13 Ryd(4d) 0.000118316 - 3.289111836
302 C13 Ryd(4d) 0.001688435 - 2.426704186
303 C13 Ryd(3d) 0.000256713 - 2.405668648
304 C13 Ryd(4d) 0.001461694 - 2.626064438
305 C13 Ryd(3d) 0.000032698 - 2.544445929
306 C13 Ryd(4d) 0.002386368 - 3.183335611
307 C13 Ryd(3d) 0.000091466 - 3.153134044
308 C13 Ryd(3d) 0.000336796 - 2.676462135
309 C13 Ryd(4d) 0.000113470 - 2.840575546
310 C14 Cor(1S) 1.999269232 - -10.048690961
311 C14 Val(2S) 1.120792811 - -0.283799167
312 C14 Ryd(4S) 0.000455840 - 1.096177094
313 C14 Ryd(3S) 0.000113589 - 0.684618079
314 C14 Ryd(5S) 0.000001838 - 23.311840181
315 C14 Val(2p) 1.175143326 - -0.120599965
316 C14 Ryd(3p) 0.001769092 - 0.738593146
317 C14 Ryd(4p) 0.000080492 - 0.950696805
318 C14 Ryd(5p) 0.000078417 - 2.321537298
319 C14 Val(2p) 1.137227989 - -0.123506941
320 C14 Ryd(3p) 0.001486235 - 0.667777528
321 C14 Ryd(4p) 0.000122502 - 0.975988458
322 C14 Ryd(5p) 0.000029688 - 2.241177602
323 C14 Val(2p) 1.219372631 - -0.123924607
324 C14 Ryd(3p) 0.000309414 - 0.595062969
325 C14 Ryd(4p) 0.000031925 - 0.851617259
326 C14 Ryd(5p) 0.000020567 - 2.348955168
327 C14 Ryd(3d) 0.002272096 - 1.733896198
328 C14 Ryd(4d) 0.000099216 - 3.190903799
329 C14 Ryd(3d) 0.000922423 - 1.235930336
330 C14 Ryd(4d) 0.000091038 - 2.874464117
331 C14 Ryd(3d) 0.000980408 - 1.519641457
332 C14 Ryd(4d) 0.000118605 - 3.131858822
333 C14 Ryd(3d) 0.000787033 - 1.526921900
334 C14 Ryd(4d) 0.000172199 - 3.130701419
335 C14 Ryd(3d) 0.001314245 - 1.601423720
336 C14 Ryd(4d) 0.000036169 - 3.192326613
337 H15 Val(1S) 0.774867289 - 0.026184520
338 H15 Ryd(2S) 0.000602825 - 0.741392275
339 H15 Ryd(3S) 0.000105927 - 2.011221708
340 H15 Ryd(2p) 0.000237559 - 2.802426380
341 H15 Ryd(2p) 0.000129163 - 2.066400629
342 H15 Ryd(2p) 0.000113769 - 1.888678951
343 H16 Val(1S) 0.770522738 - 0.015084104
344 H16 Ryd(2S) 0.000691164 - 0.714523522
345 H16 Ryd(3S) 0.000137176 - 2.031290478
346 H16 Ryd(2p) 0.000129018 - 1.994078275
347 H16 Ryd(2p) 0.000135112 - 2.235994889
348 H16 Ryd(2p) 0.000187866 - 2.484836328
349 H17 Val(1S) 0.770522738 - 0.015084104
350 H17 Ryd(2S) 0.000691164 - 0.714523522
351 H17 Ryd(3S) 0.000137176 - 2.031290478
352 H17 Ryd(2p) 0.000129018 - 1.994078275
353 H17 Ryd(2p) 0.000135112 - 2.235994889
354 H17 Ryd(2p) 0.000187866 - 2.484836328
355 O18 Cor(1S) 1.999724152 - -18.852007520
356 O18 Val(2S) 1.698675294 - -0.906788098
357 O18 Ryd(4S) 0.000472037 - 1.687803766
358 O18 Ryd(3S) 0.000104552 - 1.273546407
359 O18 Ryd(5S) 0.000000519 - 49.544662820
360 O18 Val(2p) 1.811912083 - -0.280766465
361 O18 Ryd(3p) 0.002080262 - 0.825518299
362 O18 Ryd(4p) 0.000117121 - 1.019014461
363 O18 Ryd(5p) 0.000024730 - 5.169240771
364 O18 Val(2p) 1.612901400 - -0.315017578
365 O18 Ryd(3p) 0.001127131 - 0.759324675
366 O18 Ryd(4p) 0.000181603 - 1.205820057
367 O18 Ryd(5p) 0.000118419 - 5.526895034
368 O18 Val(2p) 1.447235558 - -0.265845446
369 O18 Ryd(3p) 0.001470692 - 0.566016838
370 O18 Ryd(4p) 0.000107781 - 0.901274668
371 O18 Ryd(5p) 0.000007766 - 4.970209725
372 O18 Ryd(3d) 0.006909159 - 1.872749910
373 O18 Ryd(4d) 0.000079185 - 6.982973155
374 O18 Ryd(3d) 0.000761517 - 1.496059197
375 O18 Ryd(4d) 0.000004610 - 6.747603095
376 O18 Ryd(3d) 0.005496081 - 1.575833056
377 O18 Ryd(4d) 0.000050224 - 6.854408204
378 O18 Ryd(3d) 0.006636796 - 1.952920630
379 O18 Ryd(4d) 0.000048738 - 7.001523381
380 O18 Ryd(3d) 0.002323633 - 1.715723222
381 O18 Ryd(4d) 0.000010422 - 6.862746909
382 H19 Val(1S) 0.748488315 - 0.071502151
383 H19 Ryd(2S) 0.000857997 - 1.430278950
384 H19 Ryd(3S) 0.000146174 - 1.594694318
385 H19 Ryd(2p) 0.000330528 - 2.885615929
386 H19 Ryd(2p) 0.000105147 - 2.714932906
387 H19 Ryd(2p) 0.000204555 - 1.956757308
388 H20 Val(1S) 0.798037114 - 0.023921508
389 H20 Ryd(2S) 0.000681669 - 1.401351135
390 H20 Ryd(3S) 0.000128583 - 1.668435628
391 H20 Ryd(2p) 0.000038699 - 2.625742010
392 H20 Ryd(2p) 0.000416139 - 2.907072566
393 H20 Ryd(2p) 0.000219098 - 1.932832443
394 H21 Val(1S) 0.610199853 - 0.051235979
395 H21 Ryd(2S) 0.001059355 - 0.921340354
396 H21 Ryd(3S) 0.000214278 - 2.060809123
397 H21 Ryd(2p) 0.000141101 - 2.560551811
398 H21 Ryd(2p) 0.000322045 - 2.931920540
399 H21 Ryd(2p) 0.000660939 - 1.907333557
400 O22 Cor(1S) 1.999742564 - -18.836121348
401 O22 Val(2S) 1.696597765 - -0.882201034
402 O22 Ryd(4S) 0.000450206 - 1.778949130
403 O22 Ryd(3S) 0.000125783 - 1.351918698
404 O22 Ryd(5S) 0.000000355 - 49.444970926
405 O22 Val(2p) 1.834414889 - -0.261343705
406 O22 Ryd(3p) 0.002212811 - 0.806101250
407 O22 Ryd(4p) 0.000141184 - 1.083478169
408 O22 Ryd(5p) 0.000016277 - 5.210674566
409 O22 Val(2p) 1.597773810 - -0.291903754
410 O22 Ryd(3p) 0.001058898 - 0.699995176
411 O22 Ryd(4p) 0.000140122 - 1.189114930
412 O22 Ryd(5p) 0.000066559 - 5.573127928
413 O22 Val(2p) 1.469065890 - -0.246924609
414 O22 Ryd(3p) 0.001930046 - 0.521354001
415 O22 Ryd(4p) 0.000181937 - 0.945197896
416 O22 Ryd(5p) 0.000005464 - 5.008538254
417 O22 Ryd(3d) 0.006013879 - 1.931400765
418 O22 Ryd(4d) 0.000057232 - 7.013814729
419 O22 Ryd(3d) 0.000623483 - 1.516200823
420 O22 Ryd(4d) 0.000003833 - 6.764095238
421 O22 Ryd(3d) 0.005162664 - 1.614437092
422 O22 Ryd(4d) 0.000044761 - 6.876332558
423 O22 Ryd(3d) 0.006087685 - 1.968360924
424 O22 Ryd(4d) 0.000043251 - 7.021896871
425 O22 Ryd(3d) 0.002146327 - 1.740197684
426 O22 Ryd(4d) 0.000008071 - 6.887309853
427 H23 Val(1S) 0.765647287 - 0.033070546
428 H23 Ryd(2S) 0.000838333 - 0.853886152
429 H23 Ryd(3S) 0.000101688 - 1.897613319
430 H23 Ryd(2p) 0.000214425 - 2.772025407
431 H23 Ryd(2p) 0.000141211 - 2.095060133
432 H23 Ryd(2p) 0.000124178 - 1.889078510
433 H24 Val(1S) 0.782936844 - 0.007498289
434 H24 Ryd(2S) 0.000802727 - 0.635808431
435 H24 Ryd(3S) 0.000140654 - 2.099202923
436 H24 Ryd(2p) 0.000112479 - 1.967589436
437 H24 Ryd(2p) 0.000142321 - 2.240810870
438 H24 Ryd(2p) 0.000183743 - 2.480183627
439 H25 Val(1S) 0.782936844 - 0.007498289
440 H25 Ryd(2S) 0.000802727 - 0.635808431
441 H25 Ryd(3S) 0.000140654 - 2.099202923
442 H25 Ryd(2p) 0.000112479 - 1.967589436
443 H25 Ryd(2p) 0.000142321 - 2.240810870
444 H25 Ryd(2p) 0.000183743 - 2.480183627

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.47%)p2.63(72.38%)d0.01(0.15%) 1.032306470 - -0.143710032
2 BD(1)C2(C1) 2s(35.85%)p1.79(64.12%)d0.00(0.03%) 1.007074830 - -0.144038929
3 BD(1)C1(H23) 1s(24.71%)p3.04(75.21%)d0.00(0.08%) 1.225099986 - -0.160153654
4 BD(1)H23(C1) 23s(99.98%)p0.00(0.02%) 0.765835822 - 0.034368194
5 BD(1)C1(H24) 1s(23.89%)p3.18(76.00%)d0.00(0.11%) 1.200243575 - -0.164071065
6 BD(1)H24(C1) 24s(99.98%)p0.00(0.02%) 0.783106535 - 0.008900806
7 BD(1)C1(H25) 1s(23.89%)p3.18(76.00%)d0.00(0.11%) 1.200243575 - -0.164071065
8 BD(1)H25(C1) 25s(99.98%)p0.00(0.02%) 0.783106535 - 0.008900806
9 BD(1)C2(N3) 2s(30.94%)p2.23(68.96%)d0.00(0.10%) 0.777622277 - -0.039816010
10 BD(1)N3(C2) 3s(36.85%)p1.71(63.01%)d0.00(0.13%) 1.291697984 - -0.362183314
11 BD(1)C2(O22) 2s(33.22%)p2.01(66.68%)d0.00(0.10%) 0.712848968 - 0.014676281
12 BD(1)O22(C2) 22s(41.14%)p1.42(58.35%)d0.01(0.51%) 1.295755702 - -0.481055159
13 BD(2)C2(O22) 2s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.786009612 - -0.124461830
14 BD(2)O22(C2) 22s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.474770962 - -0.249167075
15 BD(1)N3(C4) 3s(37.29%)p1.68(62.61%)d0.00(0.09%) 1.242073023 - -0.346163899
16 BD(1)C4(N3) 4s(27.01%)p2.70(72.90%)d0.00(0.08%) 0.776586897 - -0.061458652
17 BD(1)N3(H21) 3s(25.68%)p2.89(74.21%)d0.00(0.11%) 1.387767099 - -0.350875908
18 BD(1)H21(N3) 21s(99.95%)p0.00(0.05%) 0.610466372 - 0.057015716
19 BD(1)C4(C5) 4s(35.79%)p1.79(64.14%)d0.00(0.07%) 1.019145503 - -0.086647909
20 BD(1)C5(C4) 5s(35.36%)p1.82(64.51%)d0.00(0.13%) 0.974803116 - -0.069958640
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.016315317 - -0.124876360
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.043661662 - -0.124762747
23 BD(1)C4(C9) 4s(37.00%)p1.70(62.95%)d0.00(0.05%) 1.025746680 - -0.091216704
24 BD(1)C9(C4) 9s(34.13%)p1.93(65.74%)d0.00(0.13%) 0.968430942 - -0.058025935
25 BD(1)C5(C6) 5s(36.55%)p1.73(63.35%)d0.00(0.11%) 0.994321517 - -0.072616619
26 BD(1)C6(C5) 6s(35.77%)p1.79(64.11%)d0.00(0.11%) 0.990567137 - -0.064774203
27 BD(1)C5(H20) 5s(27.93%)p2.58(72.02%)d0.00(0.05%) 1.192629226 - -0.144195034
28 BD(1)H20(C5) 20s(99.96%)p0.00(0.04%) 0.798398005 - 0.026397741
29 BD(1)C6(C7) 6s(34.04%)p1.93(65.83%)d0.00(0.13%) 0.991418140 - -0.070341432
30 BD(1)C7(C6) 7s(39.21%)p1.55(60.73%)d0.00(0.05%) 1.013013168 - -0.087755442
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.006191839 - -0.116983978
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.036686288 - -0.130691996
33 BD(1)C6(H19) 6s(30.07%)p2.32(69.89%)d0.00(0.05%) 1.241174657 - -0.142870391
34 BD(1)H19(C6) 19s(99.96%)p0.00(0.04%) 0.748808261 - 0.074392211
35 BD(1)C7(C8) 7s(37.19%)p1.69(62.75%)d0.00(0.06%) 1.010429781 - -0.081131884
36 BD(1)C8(C7) 8s(34.80%)p1.87(65.07%)d0.00(0.13%) 0.985493805 - -0.071189423
37 BD(1)C7(O12) 7s(23.36%)p3.27(76.44%)d0.01(0.19%) 0.643517608 - -0.069445870
38 BD(1)O12(C7) 12s(34.04%)p1.94(65.92%)d0.00(0.05%) 1.386528919 - -0.523828000
39 BD(1)C8(C9) 8s(36.47%)p1.74(63.42%)d0.00(0.11%) 0.996028360 - -0.065459468
40 BD(1)C9(C8) 9s(35.75%)p1.79(64.14%)d0.00(0.11%) 0.989637947 - -0.060990281
41 BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.007732142 - -0.117786726
42 BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005338850 - -0.112355195
43 BD(1)C8(H11) 8s(28.59%)p2.50(71.37%)d0.00(0.04%) 1.209721841 - -0.140697351
44 BD(1)H11(C8) 11s(99.96%)p0.00(0.04%) 0.779164168 - 0.046386001
45 BD(1)C9(H10) 9s(29.99%)p2.33(69.96%)d0.00(0.05%) 1.243340939 - -0.136295071
46 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.747278024 - 0.082677296
47 BD(1)O12(C13) 12s(33.10%)p2.02(66.82%)d0.00(0.07%) 1.425740929 - -0.532698246
48 BD(1)C13(O12) 13s(27.01%)p2.69(72.75%)d0.01(0.23%) 0.678599305 - -0.054934890
49 BD(1)C13(C14) 13s(38.53%)p1.59(61.43%)d0.00(0.04%) 1.006413321 - -0.152578664
50 BD(1)C14(C13) 14s(26.92%)p2.71(72.91%)d0.01(0.17%) 1.026868062 - -0.147939046
51 BD(1)C13(O18) 13s(34.49%)p1.90(65.41%)d0.00(0.10%) 0.705768510 - 0.018220442
52 BD(1)O18(C13) 18s(41.82%)p1.38(57.62%)d0.01(0.56%) 1.313369306 - -0.512160343
53 BD(2)C13(O18) 13s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.752568624 - -0.137550633
54 BD(2)O18(C13) 18s(0.00%)p1.00(99.60%)d0.00(0.40%) 1.453339565 - -0.268330350
55 BD(1)C14(H15) 14s(24.88%)p3.02(75.03%)d0.00(0.08%) 1.215220979 - -0.160338469
56 BD(1)H15(C14) 15s(99.98%)p0.00(0.02%) 0.775060648 - 0.027458809
57 BD(1)C14(H16) 14s(24.09%)p3.15(75.81%)d0.00(0.10%) 1.208372300 - -0.164179531
58 BD(1)H16(C14) 16s(99.98%)p0.00(0.02%) 0.770694977 - 0.016428471
59 BD(1)C14(H17) 14s(24.09%)p3.15(75.81%)d0.00(0.10%) 1.208372300 - -0.164179531
60 BD(1)H17(C14) 17s(99.98%)p0.00(0.02%) 0.770694977 - 0.016428471
61 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999284987 - -10.047083201
62 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999443284 - -10.166307556
63 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999254888 - -14.193035130
64 CR(1)C4 s(100.00%) 1.998953434 - -10.088245593
65 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999080436 - -10.040318262
66 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999033262 - -10.033941146
67 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998683606 - -10.112609864
68 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999057654 - -10.034895479
69 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999055735 - -10.029864015
70 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999673249 - -18.984655808
71 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999434276 - -10.202649348
72 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999264354 - -10.048669972
73 CR(1)O18 s(100.00%)p0.00(0.00%) 1.999722334 - -18.853460158
74 CR(1)O22 s(100.00%)p0.00(0.00%) 1.999740952 - -18.837446982
75 LP(1)N3 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.676843784 - -0.275748964
76 LP(1)O12 s(32.83%)p2.05(67.14%)d0.00(0.04%) 1.958528593 - -0.546246624
77 LP(2)O12 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.768072222 - -0.346050015
78 LP(1)O18 s(58.11%)p0.72(41.79%)d0.00(0.10%) 1.977118317 - -0.708869251
79 LP(2)O18 s(0.02%)p99.99(99.66%)d20.57(0.32%) 1.849468695 - -0.279627154
80 LP(1)O22 s(58.81%)p0.70(41.10%)d0.00(0.10%) 1.977513182 - -0.691193608
81 LP(2)O22 s(0.01%)p1.00(99.70%)d0.00(0.29%) 1.870759620 - -0.261045964
82 RY*(1)C1 s(0.94%)p99.99(96.47%)d2.74(2.59%) 0.001758855 - 0.775791189
83 RY*(2)C1 s(20.65%)p2.23(46.10%)d1.61(33.25%) 0.001240118 - 0.873641415
84 RY*(3)C1 s(0.00%)p1.00(12.09%)d7.27(87.91%) 0.000816487 - 0.734965852
85 RY*(4)C1 s(9.67%)p3.46(33.43%)d5.88(56.90%) 0.000353017 - 0.953488692
86 RY*(5)C1 s(0.00%)p1.00(33.36%)d2.00(66.64%) 0.000159528 - 1.751983306
87 RY*(6)C1 s(23.18%)p3.23(74.91%)d0.08(1.91%) 0.000105213 - 2.350572228
88 RY*(7)C1 s(12.50%)p0.99(12.41%)d6.01(75.10%) 0.000064835 - 1.635000104
89 RY*(8)C1 s(57.51%)p0.27(15.69%)d0.47(26.81%) 0.000026879 - 0.749648196
90 RY*(9)C1 s(1.71%)p54.76(93.67%)d2.70(4.62%) 0.000005125 - 1.933512952
91 RY*(10)C1 s(0.00%)p1.00(59.76%)d0.67(40.24%) 0.000006495 - 0.941633000
92 RY*(11)C1 s(0.00%)p1.00(91.49%)d0.09(8.51%) 0.000014645 - 0.415284966
93 RY*(12)C1 s(11.02%)p7.50(82.70%)d0.57(6.27%) 0.000011388 - 0.904161247
94 RY*(13)C1 s(4.34%)p19.22(83.34%)d2.84(12.32%) 0.000009890 - 0.721749148
95 RY*(14)C1 s(1.83%)p0.27(0.49%)d53.36(97.68%) 0.000001688 - 3.433123895
96 RY*(15)C1 s(98.78%)p0.01(1.01%)d0.00(0.21%) 0.000000030 - 23.080286543
97 RY*(16)C1 s(0.00%)p1.00(1.69%)d58.28(98.31%) 0.000000039 - 3.094285317
98 RY*(17)C1 s(0.00%)p1.00(97.05%)d0.03(2.95%) 0.000000162 - 3.029773494
99 RY*(18)C1 s(0.00%)p1.00(4.71%)d20.23(95.29%) 0.000000271 - 2.610710701
100 RY*(19)C1 s(41.32%)p1.25(51.65%)d0.17(7.03%) 0.000003663 - 1.622853134
101 RY*(20)C1 s(0.72%)p2.67(1.91%)d99.99(97.37%) 0.000001887 - 3.428373694
102 RY*(21)C1 s(14.06%)p0.41(5.79%)d5.70(80.14%) 0.000004098 - 1.563179951
103 RY*(22)C1 s(1.80%)p0.39(0.69%)d54.28(97.51%) 0.000003354 - 3.259408447
104 RY*(1)C2 s(12.07%)p7.25(87.59%)d0.03(0.34%) 0.015522727 - 1.066899197
105 RY*(2)C2 s(5.07%)p15.63(79.25%)d3.09(15.67%) 0.005958318 - 1.551606332
106 RY*(3)C2 s(0.00%)p1.00(25.04%)d2.99(74.96%) 0.002966921 - 2.045325250
107 RY*(4)C2 s(11.45%)p2.77(31.67%)d4.97(56.88%) 0.002088852 - 2.358144924
108 RY*(5)C2 s(0.00%)p1.00(67.34%)d0.48(32.66%) 0.001047316 - 1.078846701
109 RY*(6)C2 s(31.07%)p0.70(21.71%)d1.52(47.22%) 0.000882137 - 1.811481569
110 RY*(7)C2 s(31.61%)p0.82(25.83%)d1.35(42.56%) 0.000434417 - 2.176920939
111 RY*(8)C2 s(0.00%)p1.00(28.13%)d2.55(71.87%) 0.000193145 - 1.723865148
112 RY*(9)C2 s(18.69%)p3.91(73.10%)d0.44(8.22%) 0.000184035 - 3.295850545
113 RY*(10)C2 s(12.18%)p3.99(48.58%)d3.22(39.24%) 0.000065128 - 2.851503537
114 RY*(11)C2 s(29.24%)p0.97(28.41%)d1.45(42.35%) 0.000044228 - 7.873455479
115 RY*(12)C2 s(0.00%)p1.00(73.35%)d0.36(26.65%) 0.000026822 - 0.772538784
116 RY*(13)C2 s(64.65%)p0.35(22.92%)d0.19(12.43%) 0.000013953 - 1.623612948
117 RY*(14)C2 s(25.35%)p1.88(47.63%)d1.07(27.02%) 0.000015474 - 5.069080011
118 RY*(15)C2 s(0.00%)p1.00(97.85%)d0.02(2.15%) 0.000000156 - 2.726286252
119 RY*(16)C2 s(0.00%)p1.00(7.57%)d12.22(92.43%) 0.000000237 - 2.784627796
120 RY*(17)C2 s(2.29%)p38.45(87.93%)d4.28(9.78%) 0.000001726 - 2.427847241
121 RY*(18)C2 s(0.00%)p1.00(0.88%)d99.99(99.12%) 0.000000012 - 2.850604678
122 RY*(19)C2 s(1.08%)p2.62(2.84%)d88.69(96.08%) 0.000004256 - 3.429404396
123 RY*(20)C2 s(3.60%)p2.91(10.47%)d23.86(85.93%) 0.000001150 - 3.499140662
124 RY*(21)C2 s(44.06%)p0.11(5.06%)d1.16(50.89%) 0.000001985 - 9.613253502
125 RY*(22)C2 s(7.59%)p3.59(27.26%)d8.59(65.16%) 0.000004899 - 2.765850957
126 RY*(1)N3 s(4.44%)p20.55(91.29%)d0.96(4.27%) 0.005330932 - 1.016180405
127 RY*(2)N3 s(0.00%)p1.00(85.90%)d0.16(14.10%) 0.003363605 - 0.740634914
128 RY*(3)N3 s(14.98%)p5.25(78.71%)d0.42(6.31%) 0.002424447 - 1.031912073
129 RY*(4)N3 s(2.35%)p22.40(52.60%)d19.18(45.05%) 0.000844208 - 1.424458090
130 RY*(5)N3 s(15.51%)p2.84(44.04%)d2.61(40.44%) 0.000731346 - 1.765118682
131 RY*(6)N3 s(0.00%)p1.00(12.55%)d6.97(87.45%) 0.000409874 - 1.752437907
132 RY*(7)N3 s(16.43%)p3.26(53.50%)d1.83(30.06%) 0.000398252 - 1.797493317
133 RY*(8)N3 s(11.59%)p2.85(33.00%)d4.78(55.41%) 0.000199263 - 1.403110080
134 RY*(9)N3 s(0.00%)p1.00(40.51%)d1.47(59.49%) 0.000148382 - 1.206576595
135 RY*(10)N3 s(26.03%)p0.50(12.93%)d2.34(61.04%) 0.000129866 - 1.735652562
136 RY*(11)N3 s(11.88%)p3.16(37.58%)d4.25(50.54%) 0.000068740 - 1.787565919
137 RY*(12)N3 s(2.62%)p31.84(83.49%)d5.30(13.89%) 0.000045808 - 3.893485009
138 RY*(13)N3 s(0.00%)p1.00(1.88%)d52.15(98.12%) 0.000050624 - 4.046516942
139 RY*(14)N3 s(88.45%)p0.05(4.25%)d0.08(7.30%) 0.000013177 - 1.320469713
140 RY*(15)N3 s(2.18%)p3.18(6.94%)d41.67(90.88%) 0.000013193 - 4.778416683
141 RY*(16)N3 s(3.10%)p28.18(87.45%)d3.05(9.45%) 0.000021123 - 4.754249634
142 RY*(17)N3 s(0.00%)p1.00(54.55%)d0.83(45.45%) 0.000005698 - 0.733574530
143 RY*(18)N3 s(0.00%)p1.00(4.84%)d19.66(95.16%) 0.000000075 - 4.589419580
144 RY*(19)N3 s(98.44%)p0.01(1.32%)d0.00(0.24%) 0.000000074 - 34.853495157
145 RY*(20)N3 s(0.44%)p28.20(12.41%)d99.99(87.15%) 0.000007499 - 4.802628307
146 RY*(21)N3 s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.000000021 - 3.855353700
147 RY*(22)N3 s(1.71%)p0.38(0.65%)d57.23(97.65%) 0.000000154 - 4.912060786
148 RY*(1)C4 s(0.23%)p99.99(95.59%)d18.27(4.18%) 0.006991959 - 1.410242660
149 RY*(2)C4 s(1.57%)p56.64(88.66%)d6.24(9.77%) 0.004667044 - 1.363654373
150 RY*(3)C4 s(0.00%)p1.00(59.43%)d0.68(40.57%) 0.001774763 - 1.420265439
151 RY*(4)C4 s(48.17%)p0.15(7.40%)d0.92(44.43%) 0.000885963 - 1.792880554
152 RY*(5)C4 s(26.41%)p0.77(20.30%)d2.02(53.29%) 0.000690543 - 2.337496980
153 RY*(6)C4 s(0.51%)p23.56(12.11%)d99.99(87.38%) 0.000564080 - 2.884063317
154 RY*(7)C4 s(0.00%)p1.00(15.20%)d5.58(84.80%) 0.000536323 - 2.236591087
155 RY*(8)C4 s(0.00%)p1.00(30.21%)d2.31(69.79%) 0.000426402 - 1.646248006
156 RY*(9)C4 s(10.91%)p1.39(15.15%)d6.78(73.94%) 0.000173516 - 3.221550316
157 RY*(10)C4 s(23.93%)p0.38(9.17%)d2.80(66.90%) 0.000112999 - 2.396801566
158 RY*(11)C4 s(13.25%)p2.20(29.13%)d4.35(57.62%) 0.000081578 - 2.907621804
159 RY*(12)C4 s(42.99%)p0.31(13.27%)d1.02(43.74%) 0.000058859 - 4.360290794
160 RY*(13)C4 s(0.00%)p1.00(54.03%)d0.85(45.97%) 0.000067543 - 0.901336844
161 RY*(14)C4 s(12.40%)p6.08(75.40%)d0.98(12.20%) 0.000052485 - 2.779188641
162 RY*(15)C4 s(1.53%)p60.68(92.99%)d3.58(5.48%) 0.000029184 - 1.185061416
163 RY*(16)C4 s(11.62%)p5.69(66.13%)d1.92(22.26%) 0.000021479 - 1.883690918
164 RY*(17)C4 s(10.68%)p6.47(69.03%)d1.90(20.29%) 0.000023084 - 2.877725823
165 RY*(18)C4 s(0.00%)p1.00(9.08%)d10.01(90.92%) 0.000003435 - 1.905072184
166 RY*(19)C4 s(0.00%)p1.00(99.50%)d0.01(0.50%) 0.000001218 - 2.774811677
167 RY*(20)C4 s(88.51%)p0.04(3.29%)d0.09(8.20%) 0.000004009 - 16.611463895
168 RY*(21)C4 s(7.49%)p0.32(2.38%)d12.03(90.12%) 0.000003188 - 3.246258528
169 RY*(22)C4 s(0.00%)p1.00(32.56%)d2.07(67.44%) 0.000005870 - 1.958151989
170 RY*(1)C5 s(0.73%)p99.99(87.18%)d16.47(12.08%) 0.005252095 - 1.291896868
171 RY*(2)C5 s(0.12%)p99.99(98.03%)d14.81(1.84%) 0.002135861 - 1.268120022
172 RY*(3)C5 s(0.00%)p1.00(68.22%)d0.47(31.78%) 0.000871886 - 0.680234953
173 RY*(4)C5 s(44.56%)p0.20(8.96%)d1.04(46.48%) 0.000748775 - 2.185148699
174 RY*(5)C5 s(0.00%)p1.00(13.57%)d6.37(86.43%) 0.000490584 - 1.996019855
175 RY*(6)C5 s(15.89%)p2.79(44.34%)d2.50(39.77%) 0.000371261 - 2.166537093
176 RY*(7)C5 s(38.71%)p0.24(9.40%)d1.34(51.89%) 0.000202007 - 1.637926204
177 RY*(8)C5 s(18.66%)p1.40(26.08%)d2.96(55.26%) 0.000122518 - 2.840776909
178 RY*(9)C5 s(0.00%)p1.00(16.47%)d5.07(83.53%) 0.000090235 - 1.688994940
179 RY*(10)C5 s(7.13%)p5.80(41.34%)d7.23(51.54%) 0.000078547 - 1.814302808
180 RY*(11)C5 s(11.06%)p2.25(24.89%)d5.79(64.05%) 0.000045016 - 4.194076673
181 RY*(12)C5 s(35.31%)p1.37(48.55%)d0.46(16.13%) 0.000048627 - 2.768659825
182 RY*(13)C5 s(0.00%)p1.00(89.80%)d0.11(10.20%) 0.000033537 - 0.788523369
183 RY*(14)C5 s(6.54%)p8.69(56.82%)d5.60(36.64%) 0.000025499 - 1.934390337
184 RY*(15)C5 s(1.35%)p21.17(28.56%)d51.96(70.09%) 0.000025041 - 2.859716475
185 RY*(16)C5 s(8.88%)p7.58(67.32%)d2.68(23.80%) 0.000023029 - 2.597994877
186 RY*(17)C5 s(0.00%)p1.00(14.80%)d5.76(85.20%) 0.000005608 - 1.234653648
187 RY*(18)C5 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000001698 - 3.278340399
188 RY*(19)C5 s(80.51%)p0.22(17.51%)d0.02(1.97%) 0.000002241 - 17.711668428
189 RY*(20)C5 s(0.00%)p1.00(97.07%)d0.03(2.93%) 0.000002124 - 2.759956146
190 RY*(21)C5 s(30.46%)p1.25(38.17%)d1.03(31.37%) 0.000003067 - 1.950779622
191 RY*(22)C5 s(0.24%)p12.59(2.97%)d99.99(96.80%) 0.000002500 - 3.529974527
192 RY*(1)C6 s(0.65%)p99.99(86.76%)d19.45(12.59%) 0.004962453 - 1.309602327
193 RY*(2)C6 s(0.08%)p99.99(99.00%)d11.07(0.92%) 0.002886587 - 1.299812610
194 RY*(3)C6 s(0.00%)p1.00(76.16%)d0.31(23.84%) 0.000973155 - 0.529452440
195 RY*(4)C6 s(55.99%)p0.15(8.23%)d0.64(35.78%) 0.000785827 - 1.914427103
196 RY*(5)C6 s(0.00%)p1.00(15.00%)d5.67(85.00%) 0.000510013 - 2.209713937
197 RY*(6)C6 s(6.99%)p5.85(40.91%)d7.46(52.11%) 0.000254034 - 2.282329604
198 RY*(7)C6 s(34.87%)p0.20(7.04%)d1.67(58.09%) 0.000237812 - 1.606610221
199 RY*(8)C6 s(0.41%)p99.99(64.46%)d85.63(35.13%) 0.000162325 - 1.952579451
200 RY*(9)C6 s(0.00%)p1.00(25.53%)d2.92(74.47%) 0.000132579 - 0.782578812
201 RY*(10)C6 s(29.82%)p0.81(24.08%)d1.55(46.10%) 0.000095504 - 3.501437182
202 RY*(11)C6 s(0.94%)p24.38(22.95%)d80.86(76.11%) 0.000096174 - 2.309037032
203 RY*(12)C6 s(0.00%)p1.00(64.50%)d0.55(35.50%) 0.000052979 - 0.751683897
204 RY*(13)C6 s(3.61%)p13.23(47.81%)d13.44(48.58%) 0.000048297 - 3.460273436
205 RY*(14)C6 s(12.40%)p1.98(24.50%)d5.09(63.10%) 0.000037472 - 2.735825436
206 RY*(15)C6 s(45.42%)p0.98(44.53%)d0.22(10.05%) 0.000040581 - 1.287424229
207 RY*(16)C6 s(0.00%)p1.00(8.23%)d11.15(91.77%) 0.000001158 - 2.821791579
208 RY*(17)C6 s(0.00%)p1.00(99.52%)d0.00(0.48%) 0.000000457 - 2.830531231
209 RY*(18)C6 s(0.00%)p1.00(11.12%)d8.00(88.88%) 0.000007637 - 2.526830249
210 RY*(19)C6 s(4.63%)p18.71(86.56%)d1.91(8.82%) 0.000009791 - 2.605145718
211 RY*(20)C6 s(11.65%)p3.14(36.55%)d4.45(51.81%) 0.000010326 - 2.181629718
212 RY*(21)C6 s(92.05%)p0.07(6.30%)d0.02(1.66%) 0.000002415 - 19.006436363
213 RY*(22)C6 s(0.62%)p0.80(0.50%)d99.99(98.89%) 0.000003328 - 3.537045304
214 RY*(1)C7 s(0.25%)p99.99(92.90%)d27.28(6.85%) 0.006148321 - 1.270861380
215 RY*(2)C7 s(0.41%)p99.99(95.54%)d9.85(4.05%) 0.004990594 - 1.551750332
216 RY*(3)C7 s(23.16%)p0.17(3.88%)d3.15(72.96%) 0.001759449 - 1.753036802
217 RY*(4)C7 s(0.00%)p1.00(11.83%)d7.46(88.17%) 0.001136117 - 1.924455252
218 RY*(5)C7 s(14.33%)p1.24(17.77%)d4.74(67.90%) 0.000711580 - 2.787345945
219 RY*(6)C7 s(0.00%)p1.00(71.32%)d0.40(28.68%) 0.000608535 - 0.684357740
220 RY*(7)C7 s(0.00%)p1.00(0.78%)d99.99(99.22%) 0.000521259 - 2.634925372
221 RY*(8)C7 s(4.50%)p3.81(17.17%)d17.40(78.33%) 0.000475296 - 2.818684268
222 RY*(9)C7 s(58.92%)p0.18(10.59%)d0.52(30.49%) 0.000204149 - 1.369591641
223 RY*(10)C7 s(2.75%)p6.00(16.50%)d29.36(80.75%) 0.000177073 - 2.448442436
224 RY*(11)C7 s(14.29%)p1.62(23.14%)d4.38(62.57%) 0.000125490 - 4.458379376
225 RY*(12)C7 s(0.00%)p1.00(37.18%)d1.69(62.82%) 0.000091916 - 1.811847201
226 RY*(13)C7 s(11.26%)p6.16(69.33%)d1.72(19.41%) 0.000066518 - 2.780966000
227 RY*(14)C7 s(2.43%)p30.83(74.99%)d9.28(22.58%) 0.000063225 - 2.070597846
228 RY*(15)C7 s(40.32%)p0.82(33.20%)d0.66(26.48%) 0.000035635 - 2.108420155
229 RY*(16)C7 s(14.19%)p5.31(75.42%)d0.73(10.39%) 0.000021115 - 3.163053823
230 RY*(17)C7 s(0.00%)p1.00(93.83%)d0.07(6.17%) 0.000001134 - 2.653906918
231 RY*(18)C7 s(0.00%)p1.00(13.84%)d6.22(86.16%) 0.000005241 - 1.534280694
232 RY*(19)C7 s(81.01%)p0.16(13.33%)d0.07(5.67%) 0.000003573 - 14.277641676
233 RY*(20)C7 s(20.65%)p2.55(52.68%)d1.29(26.67%) 0.000008846 - 4.448222523
234 RY*(21)C7 s(11.76%)p0.31(3.64%)d7.19(84.60%) 0.000003939 - 3.200484431
235 RY*(22)C7 s(0.00%)p1.00(71.24%)d0.40(28.76%) 0.000000921 - 1.377634565
236 RY*(1)C8 s(0.52%)p99.99(88.21%)d21.56(11.26%) 0.005624423 - 1.282821454
237 RY*(2)C8 s(0.06%)p99.99(98.40%)d25.47(1.53%) 0.002698832 - 1.208095651
238 RY*(3)C8 s(0.00%)p1.00(67.06%)d0.49(32.94%) 0.000810839 - 0.777751828
239 RY*(4)C8 s(48.00%)p0.15(7.17%)d0.93(44.82%) 0.000782315 - 2.169348595
240 RY*(5)C8 s(0.00%)p1.00(13.67%)d6.31(86.33%) 0.000445594 - 2.176364636
241 RY*(6)C8 s(11.69%)p3.84(44.83%)d3.72(43.48%) 0.000317865 - 2.720866834
242 RY*(7)C8 s(34.64%)p0.15(5.21%)d1.74(60.15%) 0.000181239 - 1.627594788
243 RY*(8)C8 s(13.42%)p4.84(64.90%)d1.62(21.68%) 0.000106447 - 3.064705358
244 RY*(9)C8 s(2.66%)p2.24(5.95%)d34.31(91.38%) 0.000108853 - 1.842630832
245 RY*(10)C8 s(48.68%)p0.54(26.33%)d0.51(25.00%) 0.000072337 - 1.942161590
246 RY*(11)C8 s(0.00%)p1.00(27.95%)d2.58(72.05%) 0.000065523 - 1.175208413
247 RY*(12)C8 s(3.85%)p12.49(48.09%)d12.48(48.06%) 0.000039140 - 2.763355249
248 RY*(13)C8 s(2.11%)p22.79(48.10%)d23.59(49.79%) 0.000020631 - 2.683099809
249 RY*(14)C8 s(5.49%)p11.15(61.22%)d6.06(33.29%) 0.000024333 - 1.241805653
250 RY*(15)C8 s(0.00%)p1.00(90.23%)d0.11(9.77%) 0.000013179 - 0.781462995
251 RY*(16)C8 s(0.00%)p1.00(6.36%)d14.72(93.64%) 0.000004957 - 1.683718597
252 RY*(17)C8 s(0.00%)p1.00(89.27%)d0.12(10.73%) 0.000007120 - 2.670581596
253 RY*(18)C8 s(0.00%)p1.00(5.50%)d17.18(94.50%) 0.000000315 - 3.171549029
254 RY*(19)C8 s(12.93%)p6.22(80.41%)d0.52(6.66%) 0.000007814 - 3.076731681
255 RY*(20)C8 s(24.63%)p0.46(11.24%)d2.60(64.14%) 0.000007484 - 3.156536499
256 RY*(21)C8 s(90.78%)p0.09(8.62%)d0.01(0.59%) 0.000002558 - 18.329407876
257 RY*(22)C8 s(0.68%)p2.14(1.45%)d99.99(97.87%) 0.000002169 - 3.522501242
258 RY*(1)C9 s(0.73%)p99.99(86.62%)d17.34(12.65%) 0.004945650 - 1.318303011
259 RY*(2)C9 s(0.04%)p99.99(98.62%)d31.04(1.34%) 0.002602184 - 1.297425555
260 RY*(3)C9 s(0.00%)p1.00(87.46%)d0.14(12.54%) 0.001115020 - 0.419445258
261 RY*(4)C9 s(44.36%)p0.18(7.94%)d1.08(47.70%) 0.000679050 - 1.964203813
262 RY*(5)C9 s(0.00%)p1.00(11.76%)d7.50(88.24%) 0.000414648 - 2.323432022
263 RY*(6)C9 s(9.39%)p4.16(39.04%)d5.49(51.57%) 0.000325566 - 2.637116191
264 RY*(7)C9 s(25.53%)p1.26(32.12%)d1.66(42.35%) 0.000195367 - 1.913132612
265 RY*(8)C9 s(21.65%)p0.97(21.06%)d2.65(57.29%) 0.000155005 - 1.898586371
266 RY*(9)C9 s(0.00%)p1.00(20.77%)d3.81(79.23%) 0.000124835 - 1.149167810
267 RY*(10)C9 s(13.57%)p3.21(43.53%)d3.16(42.90%) 0.000072755 - 5.037168279
268 RY*(11)C9 s(6.34%)p0.91(5.76%)d13.87(87.90%) 0.000069159 - 2.410329196
269 RY*(12)C9 s(3.37%)p19.54(65.88%)d9.12(30.75%) 0.000039710 - 2.528623604
270 RY*(13)C9 s(0.00%)p1.00(69.04%)d0.45(30.96%) 0.000043170 - 0.749359412
271 RY*(14)C9 s(9.81%)p4.98(48.85%)d4.21(41.34%) 0.000046016 - 2.325447483
272 RY*(15)C9 s(65.36%)p0.47(30.94%)d0.06(3.70%) 0.000019428 - 0.952107611
273 RY*(16)C9 s(14.09%)p4.85(68.25%)d1.25(17.66%) 0.000015100 - 3.147900547
274 RY*(17)C9 s(79.09%)p0.24(18.98%)d0.02(1.93%) 0.000002777 - 17.328010605
275 RY*(18)C9 s(0.00%)p1.00(5.37%)d17.63(94.63%) 0.000005142 - 2.307478896
276 RY*(19)C9 s(0.00%)p1.00(16.91%)d4.91(83.09%) 0.000001877 - 2.696388882
277 RY*(20)C9 s(0.00%)p1.00(88.74%)d0.13(11.26%) 0.000000506 - 2.881478693
278 RY*(21)C9 s(5.45%)p5.82(31.67%)d11.55(62.88%) 0.000009781 - 2.794551102
279 RY*(22)C9 s(1.35%)p0.67(0.90%)d72.66(97.76%) 0.000002822 - 3.517047487
280 RY*(1)H10 s(99.66%)p0.00(0.34%) 0.000885203 - 1.592353310
281 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000182912 - 1.979679236
282 RY*(3)H10 s(80.09%)p0.25(19.91%) 0.000149966 - 2.002173882
283 RY*(4)H10 s(14.53%)p5.88(85.47%) 0.000059654 - 2.489599416
284 RY*(5)H10 s(5.76%)p16.36(94.24%) 0.000034486 - 2.630465684
285 RY*(1)H11 s(99.67%)p0.00(0.33%) 0.000752074 - 1.411376097
286 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000214066 - 1.932041400
287 RY*(3)H11 s(87.01%)p0.15(12.99%) 0.000135302 - 1.951984448
288 RY*(4)H11 s(12.05%)p7.30(87.95%) 0.000036134 - 2.593185630
289 RY*(5)H11 s(1.32%)p74.60(98.68%) 0.000042775 - 2.610728723
290 RY*(1)O12 s(7.28%)p12.46(90.71%)d0.28(2.01%) 0.006568624 - 0.650165976
291 RY*(2)O12 s(0.00%)p1.00(92.74%)d0.08(7.26%) 0.002486984 - 0.900996694
292 RY*(3)O12 s(9.31%)p9.55(88.94%)d0.19(1.74%) 0.002218897 - 1.121218978
293 RY*(4)O12 s(34.82%)p1.74(60.54%)d0.13(4.64%) 0.000655354 - 1.387037671
294 RY*(5)O12 s(0.00%)p1.00(14.69%)d5.81(85.31%) 0.000329272 - 2.152932376
295 RY*(6)O12 s(9.21%)p6.66(61.36%)d3.20(29.43%) 0.000307252 - 1.909311179
296 RY*(7)O12 s(22.81%)p1.13(25.88%)d2.25(51.31%) 0.000237305 - 2.748050486
297 RY*(8)O12 s(17.68%)p2.50(44.17%)d2.16(38.14%) 0.000105118 - 2.183183397
298 RY*(9)O12 s(0.00%)p1.00(70.31%)d0.42(29.69%) 0.000067488 - 1.147928421
299 RY*(10)O12 s(26.53%)p0.72(18.99%)d2.05(54.48%) 0.000053242 - 2.339741677
300 RY*(11)O12 s(4.93%)p18.66(92.10%)d0.60(2.97%) 0.000028987 - 4.856996524
301 RY*(12)O12 s(10.94%)p7.07(77.37%)d1.07(11.69%) 0.000029887 - 4.241849422
302 RY*(13)O12 s(5.52%)p1.53(8.45%)d15.58(86.03%) 0.000034729 - 2.581430478
303 RY*(14)O12 s(1.04%)p2.22(2.31%)d92.68(96.64%) 0.000002446 - 7.113077051
304 RY*(15)O12 s(99.69%)p0.00(0.21%)d0.00(0.10%) 0.000000043 - 49.533272714
305 RY*(16)O12 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000002559 - 6.460369491
306 RY*(17)O12 s(0.00%)p1.00(18.91%)d4.29(81.09%) 0.000004356 - 1.705280196
307 RY*(18)O12 s(0.00%)p1.00(2.90%)d33.44(97.10%) 0.000000808 - 6.621889574
308 RY*(19)O12 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000181 - 4.912780274
309 RY*(20)O12 s(5.04%)p0.55(2.79%)d18.30(92.18%) 0.000003247 - 6.513351792
310 RY*(21)O12 s(45.22%)p0.53(24.08%)d0.68(30.70%) 0.000004144 - 2.299358314
311 RY*(22)O12 s(0.01%)p1.00(2.22%)d44.14(97.78%) 0.000000444 - 6.927126271
312 RY*(1)C13 s(7.55%)p12.19(92.04%)d0.06(0.42%) 0.018240427 - 1.098748261
313 RY*(2)C13 s(11.41%)p5.16(58.87%)d2.61(29.72%) 0.005515884 - 1.760206391
314 RY*(3)C13 s(0.00%)p1.00(6.90%)d13.50(93.10%) 0.003101858 - 2.118190686
315 RY*(4)C13 s(2.39%)p12.28(29.36%)d28.55(68.24%) 0.002629076 - 2.697605314
316 RY*(5)C13 s(0.00%)p1.00(58.63%)d0.71(41.37%) 0.001155729 - 1.180632337
317 RY*(6)C13 s(0.33%)p68.34(22.40%)d99.99(77.27%) 0.001067263 - 2.342808305
318 RY*(7)C13 s(68.02%)p0.45(30.83%)d0.02(1.14%) 0.000481611 - 1.345270991
319 RY*(8)C13 s(0.00%)p1.00(44.68%)d1.24(55.32%) 0.000246016 - 1.195186160
320 RY*(9)C13 s(17.71%)p4.05(71.73%)d0.60(10.56%) 0.000214815 - 3.658516722
321 RY*(10)C13 s(27.44%)p2.12(58.27%)d0.52(14.29%) 0.000078432 - 4.019437782
322 RY*(11)C13 s(57.77%)p0.08(4.42%)d0.65(37.81%) 0.000048107 - 1.335562473
323 RY*(12)C13 s(0.00%)p1.00(70.31%)d0.42(29.69%) 0.000021876 - 1.083268177
324 RY*(13)C13 s(30.33%)p1.17(35.45%)d1.13(34.23%) 0.000023106 - 7.770568211
325 RY*(14)C13 s(2.96%)p2.29(6.77%)d30.49(90.27%) 0.000006536 - 3.812491576
326 RY*(15)C13 s(45.52%)p0.08(3.65%)d1.12(50.83%) 0.000003492 - 9.000735491
327 RY*(16)C13 s(11.09%)p6.99(77.53%)d1.03(11.38%) 0.000012677 - 3.841473902
328 RY*(17)C13 s(0.00%)p1.00(95.60%)d0.05(4.40%) 0.000001654 - 2.654356585
329 RY*(18)C13 s(0.00%)p1.00(1.41%)d69.69(98.59%) 0.000000200 - 2.872288772
330 RY*(19)C13 s(2.82%)p33.16(93.54%)d1.29(3.64%) 0.000001588 - 2.102972995
331 RY*(20)C13 s(0.91%)p7.13(6.49%)d99.99(92.60%) 0.000001722 - 3.128915994
332 RY*(21)C13 s(0.00%)p1.00(22.64%)d3.42(77.36%) 0.000000191 - 2.438494127
333 RY*(22)C13 s(13.72%)p0.66(9.05%)d5.63(77.23%) 0.000007108 - 2.871127946
334 RY*(1)C14 s(0.47%)p99.99(92.05%)d15.87(7.48%) 0.002180699 - 0.879930356
335 RY*(2)C14 s(21.52%)p2.19(47.23%)d1.45(31.25%) 0.001267252 - 0.969893440
336 RY*(3)C14 s(0.00%)p1.00(41.34%)d1.42(58.66%) 0.000489039 - 0.751669544
337 RY*(4)C14 s(0.76%)p41.12(31.27%)d89.36(67.96%) 0.000388732 - 0.948343585
338 RY*(5)C14 s(30.75%)p0.49(15.08%)d1.76(54.18%) 0.000254960 - 1.581727105
339 RY*(6)C14 s(0.00%)p1.00(29.70%)d2.37(70.30%) 0.000196544 - 1.436490160
340 RY*(7)C14 s(22.83%)p2.75(62.78%)d0.63(14.38%) 0.000109869 - 2.233391727
341 RY*(8)C14 s(49.61%)p0.40(19.84%)d0.62(30.55%) 0.000038792 - 0.945198807
342 RY*(9)C14 s(0.00%)p1.00(27.65%)d2.62(72.35%) 0.000027305 - 1.072768708
343 RY*(10)C14 s(1.80%)p53.21(95.75%)d1.36(2.45%) 0.000008506 - 0.718810858
344 RY*(11)C14 s(0.00%)p1.00(86.32%)d0.16(13.68%) 0.000002872 - 0.976866615
345 RY*(12)C14 s(0.00%)p1.00(97.34%)d0.03(2.66%) 0.000000350 - 2.302831204
346 RY*(13)C14 s(37.47%)p1.37(51.18%)d0.30(11.35%) 0.000005679 - 1.271933878
347 RY*(14)C14 s(1.09%)p0.49(0.54%)d90.02(98.37%) 0.000001043 - 3.507318560
348 RY*(15)C14 s(99.20%)p0.01(0.51%)d0.00(0.29%) 0.000000036 - 23.196527888
349 RY*(16)C14 s(0.00%)p1.00(7.08%)d13.12(92.92%) 0.000000258 - 3.203249125
350 RY*(17)C14 s(8.81%)p8.01(70.60%)d2.34(20.59%) 0.000009156 - 1.167656996
351 RY*(18)C14 s(0.00%)p1.00(10.70%)d8.35(89.30%) 0.000000273 - 2.810976255
352 RY*(19)C14 s(0.78%)p99.99(94.63%)d5.88(4.59%) 0.000005776 - 1.693165590
353 RY*(20)C14 s(4.73%)p0.43(2.05%)d19.72(93.22%) 0.000003812 - 3.310800805
354 RY*(21)C14 s(18.33%)p0.79(14.52%)d3.66(67.14%) 0.000007343 - 1.653765207
355 RY*(22)C14 s(1.86%)p1.22(2.27%)d51.64(95.87%) 0.000002729 - 3.273578463
356 RY*(1)H15 s(92.23%)p0.08(7.77%) 0.000650133 - 0.916598841
357 RY*(2)H15 s(62.97%)p0.59(37.03%) 0.000122546 - 2.102147357
358 RY*(3)H15 s(0.00%)p1.00(100.00%) 0.000113769 - 1.888678951
359 RY*(4)H15 s(32.40%)p2.09(67.60%) 0.000092586 - 2.160110165
360 RY*(5)H15 s(12.43%)p7.05(87.57%) 0.000016849 - 2.441310339
361 RY*(1)H16 s(95.51%)p0.05(4.49%) 0.000721738 - 0.822123585
362 RY*(2)H16 s(67.93%)p0.47(32.07%) 0.000160095 - 2.134192092
363 RY*(3)H16 s(22.20%)p3.50(77.80%) 0.000101832 - 1.974171008
364 RY*(4)H16 s(8.11%)p11.33(91.89%) 0.000099737 - 1.962867590
365 RY*(5)H16 s(6.27%)p14.96(93.73%) 0.000024695 - 2.566024848
366 RY*(1)H17 s(95.51%)p0.05(4.49%) 0.000721738 - 0.822123585
367 RY*(2)H17 s(67.93%)p0.47(32.07%) 0.000160095 - 2.134192092
368 RY*(3)H17 s(22.20%)p3.50(77.80%) 0.000101832 - 1.974171008
369 RY*(4)H17 s(8.11%)p11.33(91.89%) 0.000099737 - 1.962867590
370 RY*(5)H17 s(6.27%)p14.96(93.73%) 0.000024695 - 2.566024848
371 RY*(1)O18 s(0.44%)p99.99(92.96%)d14.99(6.60%) 0.002388596 - 1.241381837
372 RY*(2)O18 s(0.00%)p1.00(94.23%)d0.06(5.77%) 0.001633303 - 0.671944388
373 RY*(3)O18 s(42.96%)p0.89(38.17%)d0.44(18.87%) 0.000638228 - 2.148320822
374 RY*(4)O18 s(12.22%)p4.82(58.85%)d2.37(28.92%) 0.000293632 - 1.017397681
375 RY*(5)O18 s(5.54%)p7.82(43.28%)d9.24(51.19%) 0.000151566 - 1.965382814
376 RY*(6)O18 s(0.00%)p1.00(12.88%)d6.76(87.12%) 0.000137083 - 1.661232193
377 RY*(7)O18 s(3.14%)p10.16(31.87%)d20.72(65.00%) 0.000118642 - 1.819697756
378 RY*(8)O18 s(41.81%)p1.03(43.26%)d0.36(14.93%) 0.000076633 - 1.629733371
379 RY*(9)O18 s(19.21%)p2.03(38.93%)d2.18(41.87%) 0.000057938 - 2.942983891
380 RY*(10)O18 s(64.89%)p0.20(13.04%)d0.34(22.07%) 0.000016351 - 1.536486896
381 RY*(11)O18 s(0.00%)p1.00(89.95%)d0.11(10.05%) 0.000015330 - 1.198248128
382 RY*(12)O18 s(5.58%)p12.18(67.94%)d4.75(26.48%) 0.000020388 - 2.010784873
383 RY*(13)O18 s(0.47%)p99.99(68.96%)d64.82(30.56%) 0.000002417 - 3.559658955
384 RY*(14)O18 s(1.70%)p2.49(4.23%)d55.33(94.07%) 0.000001228 - 6.028361071
385 RY*(15)O18 s(99.73%)p0.00(0.20%)d0.00(0.07%) 0.000000038 - 49.427250023
386 RY*(16)O18 s(0.00%)p1.00(0.46%)d99.99(99.54%) 0.000001122 - 6.695455201
387 RY*(17)O18 s(0.00%)p1.00(1.58%)d62.29(98.42%) 0.000005603 - 1.552945573
388 RY*(18)O18 s(0.00%)p1.00(1.66%)d59.19(98.34%) 0.000001865 - 6.472430599
389 RY*(19)O18 s(1.05%)p91.32(95.64%)d3.16(3.31%) 0.000001777 - 4.896729722
390 RY*(20)O18 s(0.85%)p3.25(2.76%)d99.99(96.39%) 0.000000564 - 6.433288534
391 RY*(21)O18 s(0.00%)p1.00(99.64%)d0.00(0.36%) 0.000000358 - 4.861633604
392 RY*(22)O18 s(0.48%)p1.76(0.84%)d99.99(98.68%) 0.000000587 - 6.742542499
393 RY*(1)H19 s(99.42%)p0.01(0.58%) 0.000865299 - 1.452086950
394 RY*(2)H19 s(0.00%)p1.00(100.00%) 0.000204555 - 1.956757308
395 RY*(3)H19 s(84.42%)p0.18(15.58%) 0.000165218 - 1.995694665
396 RY*(4)H19 s(1.83%)p53.73(98.17%) 0.000043806 - 2.671062044
397 RY*(5)H19 s(14.37%)p5.96(85.63%) 0.000045577 - 2.503788384
398 RY*(1)H20 s(99.90%)p0.00(0.10%) 0.000684001 - 1.416328766
399 RY*(2)H20 s(0.00%)p1.00(100.00%) 0.000219098 - 1.932832443
400 RY*(3)H20 s(90.77%)p0.10(9.23%) 0.000137115 - 1.922650676
401 RY*(4)H20 s(8.93%)p10.20(91.07%) 0.000046276 - 2.636062428
402 RY*(5)H20 s(0.45%)p99.99(99.55%) 0.000036806 - 2.625083236
403 RY*(1)H21 s(98.94%)p0.01(1.06%) 0.001083677 - 0.939612395
404 RY*(2)H21 s(0.00%)p1.00(100.00%) 0.000660939 - 1.907333557
405 RY*(3)H21 s(88.15%)p0.13(11.85%) 0.000231044 - 2.102180427
406 RY*(4)H21 s(8.81%)p10.35(91.19%) 0.000120749 - 2.544922026
407 RY*(5)H21 s(4.14%)p23.13(95.86%) 0.000034789 - 2.882127243
408 RY*(1)O22 s(0.39%)p99.99(97.04%)d6.67(2.58%) 0.002429662 - 1.078122045
409 RY*(2)O22 s(0.00%)p1.00(96.78%)d0.03(3.22%) 0.002140271 - 0.561318037
410 RY*(3)O22 s(60.09%)p0.56(33.48%)d0.11(6.43%) 0.000398526 - 1.363246487
411 RY*(4)O22 s(3.54%)p11.49(40.68%)d15.75(55.78%) 0.000205081 - 1.395064844
412 RY*(5)O22 s(2.54%)p27.47(69.69%)d10.95(27.77%) 0.000108484 - 1.716166975
413 RY*(6)O22 s(0.00%)p1.00(4.40%)d21.71(95.60%) 0.000076789 - 1.699640513
414 RY*(7)O22 s(11.92%)p2.70(32.15%)d4.69(55.93%) 0.000074994 - 2.684407792
415 RY*(8)O22 s(28.77%)p1.33(38.33%)d1.14(32.91%) 0.000054507 - 1.713737674
416 RY*(9)O22 s(0.00%)p1.00(96.71%)d0.03(3.29%) 0.000023911 - 1.244754629
417 RY*(10)O22 s(5.88%)p15.70(92.30%)d0.31(1.82%) 0.000010616 - 1.114834627
418 RY*(11)O22 s(4.99%)p12.59(62.87%)d6.44(32.14%) 0.000011808 - 5.495222823
419 RY*(12)O22 s(73.32%)p0.16(11.65%)d0.21(15.04%) 0.000015885 - 1.983830292
420 RY*(13)O22 s(1.02%)p7.35(7.46%)d90.12(91.52%) 0.000016557 - 2.480379198
421 RY*(14)O22 s(4.77%)p0.79(3.75%)d19.20(91.48%) 0.000000499 - 6.054565654
422 RY*(15)O22 s(1.04%)p79.95(83.19%)d15.15(15.77%) 0.000001044 - 4.516942166
423 RY*(16)O22 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000000311 - 6.675572730
424 RY*(17)O22 s(0.00%)p1.00(1.00%)d98.88(99.00%) 0.000003906 - 1.636179291
425 RY*(18)O22 s(0.00%)p1.00(1.63%)d60.42(98.37%) 0.000001756 - 6.595250534
426 RY*(19)O22 s(0.00%)p1.00(99.68%)d0.00(0.32%) 0.000000169 - 4.835682595
427 RY*(20)O22 s(1.37%)p13.29(18.21%)d58.70(80.42%) 0.000000286 - 6.326762893
428 RY*(21)O22 s(99.82%)p0.00(0.12%)d0.00(0.06%) 0.000000029 - 49.488554636
429 RY*(22)O22 s(0.60%)p16.52(9.94%)d99.99(89.46%) 0.000000233 - 6.288645363
430 RY*(1)H23 s(97.02%)p0.03(2.98%) 0.000861996 - 0.910461706
431 RY*(2)H23 s(64.70%)p0.55(35.30%) 0.000121606 - 2.114432205
432 RY*(3)H23 s(0.00%)p1.00(100.00%) 0.000124178 - 1.889078510
433 RY*(4)H23 s(21.17%)p3.72(78.83%) 0.000099000 - 2.160945027
434 RY*(5)H23 s(17.13%)p4.84(82.87%) 0.000024520 - 2.431448424
435 RY*(1)H24 s(95.68%)p0.05(4.32%) 0.000837676 - 0.760745513
436 RY*(2)H24 s(75.62%)p0.32(24.38%) 0.000159920 - 2.043540024
437 RY*(3)H24 s(0.79%)p99.99(99.21%) 0.000105787 - 1.964082574
438 RY*(4)H24 s(24.21%)p3.13(75.79%) 0.000080730 - 1.985254606
439 RY*(5)H24 s(3.72%)p25.89(96.28%) 0.000028120 - 2.668570053
440 RY*(1)H25 s(95.68%)p0.05(4.32%) 0.000837676 - 0.760745513
441 RY*(2)H25 s(75.62%)p0.32(24.38%) 0.000159920 - 2.043540024
442 RY*(3)H25 s(0.79%)p99.99(99.21%) 0.000105787 - 1.964082574
443 RY*(4)H25 s(24.21%)p3.13(75.79%) 0.000080730 - 1.985254606
444 RY*(5)H25 s(3.72%)p25.89(96.28%) 0.000028120 - 2.668570052

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 3348, 3349 1.984476624 - -0.649660757
2 BD(1)C1-H23 3350, 3351 1.987963338 - -0.520979653
3 BD(1)C1-H24 3352, 3353 1.977708942 - -0.527983698
4 BD(1)C1-H25 3354, 3355 1.977708942 - -0.527983698
5 BD(1)C2-N3 3356, 3357 1.990724561 - -0.838326339
6 BD(1)C2-O22 3358, 3359 1.994249842 - -1.072935405
7 BD(2)C2-O22 3360, 3361 1.986572507 - -0.377360496
8 BD(1)N3-C4 3362, 3363 1.987191667 - -0.811228072
9 BD(1)N3-H21 3364, 3365 1.982941883 - -0.672114930
10 BD(1)C4-C5 3366, 3367 1.973235973 - -0.711112815
11 BD(2)C4-C5 3368, 3369 1.658856442 - -0.266132327
12 BD(1)C4-C9 3370, 3371 1.970899755 - -0.704963895
13 BD(1)C5-C6 3372, 3373 1.970998410 - -0.707430259
14 BD(1)C5-H20 3374, 3375 1.977216005 - -0.529392116
15 BD(1)C6-C7 3376, 3377 1.977107985 - -0.717068757
16 BD(2)C6-C7 3378, 3379 1.657323366 - -0.266893872
17 BD(1)C6-H19 3380, 3381 1.976010748 - -0.521038277
18 BD(1)C7-C8 3382, 3383 1.974626323 - -0.712453037
19 BD(1)C7-O12 3384, 3385 1.989815113 - -0.900713688
20 BD(1)C8-C9 3386, 3387 1.972533187 - -0.704921340
21 BD(2)C8-C9 3388, 3389 1.688542897 - -0.257551536
22 BD(1)C8-H11 3390, 3391 1.976223555 - -0.521166147
23 BD(1)C9-H10 3392, 3393 1.976135923 - -0.512795729
24 BD(1)O12-C13 3394, 3395 1.992372867 - -0.927460480
25 BD(1)C13-C14 3396, 3397 1.982610069 - -0.665701796
26 BD(1)C13-O18 3398, 3399 1.996635755 - -1.112523111
27 BD(2)C13-O18 3400, 3401 1.989097244 - -0.400662867
28 BD(1)C14-H15 3402, 3403 1.986471137 - -0.524920385
29 BD(1)C14-H16 3404, 3405 1.973895644 - -0.525804302
30 BD(1)C14-H17 3406, 3407 1.973895645 - -0.525804303
31 CR(1)C1 3408 1.999284987 - -10.047083201
32 CR(1)C2 3409 1.999443284 - -10.166307556
33 CR(1)N3 3410 1.999254888 - -14.193035130
34 CR(1)C4 3411 1.998953434 - -10.088245593
35 CR(1)C5 3412 1.999080436 - -10.040318262
36 CR(1)C6 3413 1.999033262 - -10.033941146
37 CR(1)C7 3414 1.998683606 - -10.112609864
38 CR(1)C8 3415 1.999057654 - -10.034895479
39 CR(1)C9 3416 1.999055735 - -10.029864015
40 CR(1)O12 3417 1.999673249 - -18.984655808
41 CR(1)C13 3418 1.999434276 - -10.202649348
42 CR(1)C14 3419 1.999264354 - -10.048669972
43 CR(1)O18 3420 1.999722333 - -18.853460148
44 CR(1)O22 3421 1.999740951 - -18.837446972
45 LP(1)N3 3422 1.676843784 - -0.275748964
46 LP(1)O12 3423 1.958528593 - -0.546246624
47 LP(2)O12 3424 1.768072222 - -0.346050015
48 LP(1)O18 3425 1.977118316 - -0.708869251
49 LP(2)O18 3426 1.849468695 - -0.279627154
50 LP(1)O22 3427 1.977513181 - -0.691193607
51 LP(2)O22 3428 1.870759620 - -0.261045964
52 RY*(1)C1 3429 0.001758855 - 0.775791189
53 RY*(2)C1 3430 0.001240118 - 0.873641415
54 RY*(3)C1 3431 0.000816487 - 0.734965852
55 RY*(4)C1 3432 0.000353017 - 0.953488692
56 RY*(5)C1 3433 0.000159528 - 1.751983306
57 RY*(6)C1 3434 0.000105213 - 2.350572228
58 RY*(7)C1 3435 0.000064835 - 1.635000104
59 RY*(8)C1 3436 0.000026879 - 0.749648196
60 RY*(9)C1 3437 0.000005125 - 1.933512952
61 RY*(10)C1 3438 0.000006495 - 0.941633000
62 RY*(11)C1 3439 0.000014645 - 0.415284966
63 RY*(12)C1 3440 0.000011388 - 0.904161247
64 RY*(13)C1 3441 0.000009890 - 0.721749148
65 RY*(14)C1 3442 0.000001688 - 3.433123895
66 RY*(15)C1 3443 0.000000030 - 23.080286543
67 RY*(16)C1 3444 0.000000039 - 3.094285317
68 RY*(17)C1 3445 0.000000162 - 3.029773494
69 RY*(18)C1 3446 0.000000271 - 2.610710701
70 RY*(19)C1 3447 0.000003663 - 1.622853134
71 RY*(20)C1 3448 0.000001887 - 3.428373694
72 RY*(21)C1 3449 0.000004098 - 1.563179951
73 RY*(22)C1 3450 0.000003354 - 3.259408447
74 RY*(1)C2 3451 0.015522727 - 1.066899197
75 RY*(2)C2 3452 0.005958318 - 1.551606332
76 RY*(3)C2 3453 0.002966921 - 2.045325250
77 RY*(4)C2 3454 0.002088852 - 2.358144924
78 RY*(5)C2 3455 0.001047316 - 1.078846701
79 RY*(6)C2 3456 0.000882137 - 1.811481569
80 RY*(7)C2 3457 0.000434417 - 2.176920939
81 RY*(8)C2 3458 0.000193145 - 1.723865148
82 RY*(9)C2 3459 0.000184035 - 3.295850545
83 RY*(10)C2 3460 0.000065128 - 2.851503537
84 RY*(11)C2 3461 0.000044228 - 7.873455479
85 RY*(12)C2 3462 0.000026822 - 0.772538784
86 RY*(13)C2 3463 0.000013953 - 1.623612948
87 RY*(14)C2 3464 0.000015474 - 5.069080011
88 RY*(15)C2 3465 0.000000156 - 2.726286252
89 RY*(16)C2 3466 0.000000237 - 2.784627796
90 RY*(17)C2 3467 0.000001726 - 2.427847241
91 RY*(18)C2 3468 0.000000012 - 2.850604678
92 RY*(19)C2 3469 0.000004256 - 3.429404396
93 RY*(20)C2 3470 0.000001150 - 3.499140662
94 RY*(21)C2 3471 0.000001985 - 9.613253502
95 RY*(22)C2 3472 0.000004899 - 2.765850957
96 RY*(1)N3 3473 0.005330932 - 1.016180405
97 RY*(2)N3 3474 0.003363605 - 0.740634914
98 RY*(3)N3 3475 0.002424447 - 1.031912073
99 RY*(4)N3 3476 0.000844208 - 1.424458090
100 RY*(5)N3 3477 0.000731346 - 1.765118682
101 RY*(6)N3 3478 0.000409874 - 1.752437907
102 RY*(7)N3 3479 0.000398252 - 1.797493317
103 RY*(8)N3 3480 0.000199263 - 1.403110080
104 RY*(9)N3 3481 0.000148382 - 1.206576595
105 RY*(10)N3 3482 0.000129866 - 1.735652562
106 RY*(11)N3 3483 0.000068740 - 1.787565919
107 RY*(12)N3 3484 0.000045808 - 3.893485009
108 RY*(13)N3 3485 0.000050624 - 4.046516942
109 RY*(14)N3 3486 0.000013177 - 1.320469713
110 RY*(15)N3 3487 0.000013193 - 4.778416683
111 RY*(16)N3 3488 0.000021123 - 4.754249634
112 RY*(17)N3 3489 0.000005698 - 0.733574530
113 RY*(18)N3 3490 0.000000075 - 4.589419580
114 RY*(19)N3 3491 0.000000074 - 34.853495157
115 RY*(20)N3 3492 0.000007499 - 4.802628307
116 RY*(21)N3 3493 0.000000021 - 3.855353700
117 RY*(22)N3 3494 0.000000154 - 4.912060786
118 RY*(1)C4 3495 0.006991959 - 1.410242660
119 RY*(2)C4 3496 0.004667044 - 1.363654373
120 RY*(3)C4 3497 0.001774763 - 1.420265439
121 RY*(4)C4 3498 0.000885963 - 1.792880554
122 RY*(5)C4 3499 0.000690543 - 2.337496980
123 RY*(6)C4 3500 0.000564080 - 2.884063317
124 RY*(7)C4 3501 0.000536323 - 2.236591087
125 RY*(8)C4 3502 0.000426402 - 1.646248006
126 RY*(9)C4 3503 0.000173516 - 3.221550316
127 RY*(10)C4 3504 0.000112999 - 2.396801566
128 RY*(11)C4 3505 0.000081578 - 2.907621804
129 RY*(12)C4 3506 0.000058859 - 4.360290794
130 RY*(13)C4 3507 0.000067543 - 0.901336844
131 RY*(14)C4 3508 0.000052485 - 2.779188641
132 RY*(15)C4 3509 0.000029184 - 1.185061416
133 RY*(16)C4 3510 0.000021479 - 1.883690918
134 RY*(17)C4 3511 0.000023084 - 2.877725823
135 RY*(18)C4 3512 0.000003435 - 1.905072184
136 RY*(19)C4 3513 0.000001218 - 2.774811677
137 RY*(20)C4 3514 0.000004009 - 16.611463895
138 RY*(21)C4 3515 0.000003188 - 3.246258528
139 RY*(22)C4 3516 0.000005870 - 1.958151989
140 RY*(1)C5 3517 0.005252095 - 1.291896868
141 RY*(2)C5 3518 0.002135861 - 1.268120022
142 RY*(3)C5 3519 0.000871886 - 0.680234953
143 RY*(4)C5 3520 0.000748775 - 2.185148699
144 RY*(5)C5 3521 0.000490584 - 1.996019855
145 RY*(6)C5 3522 0.000371261 - 2.166537093
146 RY*(7)C5 3523 0.000202007 - 1.637926204
147 RY*(8)C5 3524 0.000122518 - 2.840776909
148 RY*(9)C5 3525 0.000090235 - 1.688994940
149 RY*(10)C5 3526 0.000078547 - 1.814302808
150 RY*(11)C5 3527 0.000045016 - 4.194076673
151 RY*(12)C5 3528 0.000048627 - 2.768659825
152 RY*(13)C5 3529 0.000033537 - 0.788523369
153 RY*(14)C5 3530 0.000025499 - 1.934390337
154 RY*(15)C5 3531 0.000025041 - 2.859716475
155 RY*(16)C5 3532 0.000023029 - 2.597994877
156 RY*(17)C5 3533 0.000005608 - 1.234653648
157 RY*(18)C5 3534 0.000001698 - 3.278340399
158 RY*(19)C5 3535 0.000002241 - 17.711668428
159 RY*(20)C5 3536 0.000002124 - 2.759956146
160 RY*(21)C5 3537 0.000003067 - 1.950779622
161 RY*(22)C5 3538 0.000002500 - 3.529974527
162 RY*(1)C6 3539 0.004962453 - 1.309602327
163 RY*(2)C6 3540 0.002886587 - 1.299812610
164 RY*(3)C6 3541 0.000973155 - 0.529452440
165 RY*(4)C6 3542 0.000785827 - 1.914427103
166 RY*(5)C6 3543 0.000510013 - 2.209713937
167 RY*(6)C6 3544 0.000254034 - 2.282329604
168 RY*(7)C6 3545 0.000237812 - 1.606610221
169 RY*(8)C6 3546 0.000162325 - 1.952579451
170 RY*(9)C6 3547 0.000132579 - 0.782578812
171 RY*(10)C6 3548 0.000095504 - 3.501437182
172 RY*(11)C6 3549 0.000096174 - 2.309037032
173 RY*(12)C6 3550 0.000052979 - 0.751683897
174 RY*(13)C6 3551 0.000048297 - 3.460273436
175 RY*(14)C6 3552 0.000037472 - 2.735825436
176 RY*(15)C6 3553 0.000040581 - 1.287424229
177 RY*(16)C6 3554 0.000001158 - 2.821791579
178 RY*(17)C6 3555 0.000000457 - 2.830531231
179 RY*(18)C6 3556 0.000007637 - 2.526830249
180 RY*(19)C6 3557 0.000009791 - 2.605145718
181 RY*(20)C6 3558 0.000010326 - 2.181629718
182 RY*(21)C6 3559 0.000002415 - 19.006436363
183 RY*(22)C6 3560 0.000003328 - 3.537045304
184 RY*(1)C7 3561 0.006148321 - 1.270861380
185 RY*(2)C7 3562 0.004990594 - 1.551750332
186 RY*(3)C7 3563 0.001759449 - 1.753036802
187 RY*(4)C7 3564 0.001136117 - 1.924455252
188 RY*(5)C7 3565 0.000711580 - 2.787345945
189 RY*(6)C7 3566 0.000608535 - 0.684357740
190 RY*(7)C7 3567 0.000521259 - 2.634925372
191 RY*(8)C7 3568 0.000475296 - 2.818684268
192 RY*(9)C7 3569 0.000204149 - 1.369591641
193 RY*(10)C7 3570 0.000177073 - 2.448442436
194 RY*(11)C7 3571 0.000125490 - 4.458379376
195 RY*(12)C7 3572 0.000091916 - 1.811847201
196 RY*(13)C7 3573 0.000066518 - 2.780966000
197 RY*(14)C7 3574 0.000063225 - 2.070597846
198 RY*(15)C7 3575 0.000035635 - 2.108420155
199 RY*(16)C7 3576 0.000021115 - 3.163053823
200 RY*(17)C7 3577 0.000001134 - 2.653906918
201 RY*(18)C7 3578 0.000005241 - 1.534280694
202 RY*(19)C7 3579 0.000003573 - 14.277641676
203 RY*(20)C7 3580 0.000008846 - 4.448222523
204 RY*(21)C7 3581 0.000003939 - 3.200484431
205 RY*(22)C7 3582 0.000000921 - 1.377634565
206 RY*(1)C8 3583 0.005624423 - 1.282821454
207 RY*(2)C8 3584 0.002698832 - 1.208095651
208 RY*(3)C8 3585 0.000810839 - 0.777751828
209 RY*(4)C8 3586 0.000782315 - 2.169348595
210 RY*(5)C8 3587 0.000445594 - 2.176364636
211 RY*(6)C8 3588 0.000317865 - 2.720866834
212 RY*(7)C8 3589 0.000181239 - 1.627594788
213 RY*(8)C8 3590 0.000106447 - 3.064705358
214 RY*(9)C8 3591 0.000108853 - 1.842630832
215 RY*(10)C8 3592 0.000072337 - 1.942161590
216 RY*(11)C8 3593 0.000065523 - 1.175208413
217 RY*(12)C8 3594 0.000039140 - 2.763355249
218 RY*(13)C8 3595 0.000020631 - 2.683099809
219 RY*(14)C8 3596 0.000024333 - 1.241805653
220 RY*(15)C8 3597 0.000013179 - 0.781462995
221 RY*(16)C8 3598 0.000004957 - 1.683718597
222 RY*(17)C8 3599 0.000007120 - 2.670581596
223 RY*(18)C8 3600 0.000000315 - 3.171549029
224 RY*(19)C8 3601 0.000007814 - 3.076731681
225 RY*(20)C8 3602 0.000007484 - 3.156536499
226 RY*(21)C8 3603 0.000002558 - 18.329407876
227 RY*(22)C8 3604 0.000002169 - 3.522501242
228 RY*(1)C9 3605 0.004945650 - 1.318303011
229 RY*(2)C9 3606 0.002602184 - 1.297425555
230 RY*(3)C9 3607 0.001115020 - 0.419445258
231 RY*(4)C9 3608 0.000679050 - 1.964203813
232 RY*(5)C9 3609 0.000414648 - 2.323432022
233 RY*(6)C9 3610 0.000325566 - 2.637116191
234 RY*(7)C9 3611 0.000195367 - 1.913132612
235 RY*(8)C9 3612 0.000155005 - 1.898586371
236 RY*(9)C9 3613 0.000124835 - 1.149167810
237 RY*(10)C9 3614 0.000072755 - 5.037168279
238 RY*(11)C9 3615 0.000069159 - 2.410329196
239 RY*(12)C9 3616 0.000039710 - 2.528623604
240 RY*(13)C9 3617 0.000043170 - 0.749359412
241 RY*(14)C9 3618 0.000046016 - 2.325447483
242 RY*(15)C9 3619 0.000019428 - 0.952107611
243 RY*(16)C9 3620 0.000015100 - 3.147900547
244 RY*(17)C9 3621 0.000002777 - 17.328010605
245 RY*(18)C9 3622 0.000005142 - 2.307478896
246 RY*(19)C9 3623 0.000001877 - 2.696388882
247 RY*(20)C9 3624 0.000000506 - 2.881478693
248 RY*(21)C9 3625 0.000009781 - 2.794551102
249 RY*(22)C9 3626 0.000002822 - 3.517047487
250 RY*(1)H10 3627 0.000885203 - 1.592353310
251 RY*(2)H10 3628 0.000182912 - 1.979679236
252 RY*(3)H10 3629 0.000149966 - 2.002173882
253 RY*(4)H10 3630 0.000059654 - 2.489599416
254 RY*(5)H10 3631 0.000034486 - 2.630465684
255 RY*(1)H11 3632 0.000752074 - 1.411376097
256 RY*(2)H11 3633 0.000214066 - 1.932041400
257 RY*(3)H11 3634 0.000135302 - 1.951984448
258 RY*(4)H11 3635 0.000036134 - 2.593185630
259 RY*(5)H11 3636 0.000042775 - 2.610728723
260 RY*(1)O12 3637 0.006568624 - 0.650165976
261 RY*(2)O12 3638 0.002486984 - 0.900996694
262 RY*(3)O12 3639 0.002218897 - 1.121218978
263 RY*(4)O12 3640 0.000655354 - 1.387037671
264 RY*(5)O12 3641 0.000329272 - 2.152932376
265 RY*(6)O12 3642 0.000307252 - 1.909311179
266 RY*(7)O12 3643 0.000237305 - 2.748050486
267 RY*(8)O12 3644 0.000105118 - 2.183183397
268 RY*(9)O12 3645 0.000067488 - 1.147928421
269 RY*(10)O12 3646 0.000053242 - 2.339741677
270 RY*(11)O12 3647 0.000028987 - 4.856996524
271 RY*(12)O12 3648 0.000029887 - 4.241849422
272 RY*(13)O12 3649 0.000034729 - 2.581430478
273 RY*(14)O12 3650 0.000002446 - 7.113077051
274 RY*(15)O12 3651 0.000000043 - 49.533272714
275 RY*(16)O12 3652 0.000002559 - 6.460369491
276 RY*(17)O12 3653 0.000004356 - 1.705280196
277 RY*(18)O12 3654 0.000000808 - 6.621889574
278 RY*(19)O12 3655 0.000000181 - 4.912780274
279 RY*(20)O12 3656 0.000003247 - 6.513351792
280 RY*(21)O12 3657 0.000004144 - 2.299358314
281 RY*(22)O12 3658 0.000000444 - 6.927126271
282 RY*(1)C13 3659 0.018240427 - 1.098748261
283 RY*(2)C13 3660 0.005515884 - 1.760206391
284 RY*(3)C13 3661 0.003101858 - 2.118190686
285 RY*(4)C13 3662 0.002629076 - 2.697605314
286 RY*(5)C13 3663 0.001155729 - 1.180632337
287 RY*(6)C13 3664 0.001067263 - 2.342808305
288 RY*(7)C13 3665 0.000481611 - 1.345270991
289 RY*(8)C13 3666 0.000246016 - 1.195186160
290 RY*(9)C13 3667 0.000214815 - 3.658516722
291 RY*(10)C13 3668 0.000078432 - 4.019437782
292 RY*(11)C13 3669 0.000048107 - 1.335562473
293 RY*(12)C13 3670 0.000021876 - 1.083268177
294 RY*(13)C13 3671 0.000023106 - 7.770568211
295 RY*(14)C13 3672 0.000006536 - 3.812491576
296 RY*(15)C13 3673 0.000003492 - 9.000735491
297 RY*(16)C13 3674 0.000012677 - 3.841473902
298 RY*(17)C13 3675 0.000001654 - 2.654356585
299 RY*(18)C13 3676 0.000000200 - 2.872288772
300 RY*(19)C13 3677 0.000001588 - 2.102972995
301 RY*(20)C13 3678 0.000001722 - 3.128915994
302 RY*(21)C13 3679 0.000000191 - 2.438494127
303 RY*(22)C13 3680 0.000007108 - 2.871127946
304 RY*(1)C14 3681 0.002180699 - 0.879930356
305 RY*(2)C14 3682 0.001267252 - 0.969893440
306 RY*(3)C14 3683 0.000489039 - 0.751669544
307 RY*(4)C14 3684 0.000388732 - 0.948343585
308 RY*(5)C14 3685 0.000254960 - 1.581727105
309 RY*(6)C14 3686 0.000196544 - 1.436490160
310 RY*(7)C14 3687 0.000109869 - 2.233391727
311 RY*(8)C14 3688 0.000038792 - 0.945198807
312 RY*(9)C14 3689 0.000027305 - 1.072768708
313 RY*(10)C14 3690 0.000008506 - 0.718810858
314 RY*(11)C14 3691 0.000002872 - 0.976866615
315 RY*(12)C14 3692 0.000000350 - 2.302831204
316 RY*(13)C14 3693 0.000005679 - 1.271933878
317 RY*(14)C14 3694 0.000001043 - 3.507318560
318 RY*(15)C14 3695 0.000000036 - 23.196527888
319 RY*(16)C14 3696 0.000000258 - 3.203249125
320 RY*(17)C14 3697 0.000009156 - 1.167656996
321 RY*(18)C14 3698 0.000000273 - 2.810976255
322 RY*(19)C14 3699 0.000005776 - 1.693165590
323 RY*(20)C14 3700 0.000003812 - 3.310800805
324 RY*(21)C14 3701 0.000007343 - 1.653765207
325 RY*(22)C14 3702 0.000002729 - 3.273578463
326 RY*(1)H15 3703 0.000650133 - 0.916598841
327 RY*(2)H15 3704 0.000122546 - 2.102147357
328 RY*(3)H15 3705 0.000113769 - 1.888678951
329 RY*(4)H15 3706 0.000092586 - 2.160110165
330 RY*(5)H15 3707 0.000016849 - 2.441310339
331 RY*(1)H16 3708 0.000721738 - 0.822123585
332 RY*(2)H16 3709 0.000160095 - 2.134192092
333 RY*(3)H16 3710 0.000101832 - 1.974171008
334 RY*(4)H16 3711 0.000099737 - 1.962867590
335 RY*(5)H16 3712 0.000024695 - 2.566024848
336 RY*(1)H17 3713 0.000721738 - 0.822123585
337 RY*(2)H17 3714 0.000160095 - 2.134192092
338 RY*(3)H17 3715 0.000101832 - 1.974171008
339 RY*(4)H17 3716 0.000099737 - 1.962867590
340 RY*(5)H17 3717 0.000024695 - 2.566024848
341 RY*(1)O18 3718 0.002388596 - 1.241381837
342 RY*(2)O18 3719 0.001633303 - 0.671944388
343 RY*(3)O18 3720 0.000638228 - 2.148320822
344 RY*(4)O18 3721 0.000293632 - 1.017397681
345 RY*(5)O18 3722 0.000151566 - 1.965382814
346 RY*(6)O18 3723 0.000137083 - 1.661232193
347 RY*(7)O18 3724 0.000118642 - 1.819697756
348 RY*(8)O18 3725 0.000076633 - 1.629733371
349 RY*(9)O18 3726 0.000057938 - 2.942983891
350 RY*(10)O18 3727 0.000016351 - 1.536486896
351 RY*(11)O18 3728 0.000015330 - 1.198248128
352 RY*(12)O18 3729 0.000020388 - 2.010784873
353 RY*(13)O18 3730 0.000002417 - 3.559658955
354 RY*(14)O18 3731 0.000001228 - 6.028361071
355 RY*(15)O18 3732 0.000000038 - 49.427250023
356 RY*(16)O18 3733 0.000001122 - 6.695455201
357 RY*(17)O18 3734 0.000005603 - 1.552945573
358 RY*(18)O18 3735 0.000001865 - 6.472430599
359 RY*(19)O18 3736 0.000001777 - 4.896729722
360 RY*(20)O18 3737 0.000000564 - 6.433288534
361 RY*(21)O18 3738 0.000000358 - 4.861633604
362 RY*(22)O18 3739 0.000000587 - 6.742542499
363 RY*(1)H19 3740 0.000865299 - 1.452086950
364 RY*(2)H19 3741 0.000204555 - 1.956757308
365 RY*(3)H19 3742 0.000165218 - 1.995694665
366 RY*(4)H19 3743 0.000043806 - 2.671062044
367 RY*(5)H19 3744 0.000045577 - 2.503788384
368 RY*(1)H20 3745 0.000684001 - 1.416328766
369 RY*(2)H20 3746 0.000219098 - 1.932832443
370 RY*(3)H20 3747 0.000137115 - 1.922650676
371 RY*(4)H20 3748 0.000046276 - 2.636062428
372 RY*(5)H20 3749 0.000036806 - 2.625083236
373 RY*(1)H21 3750 0.001083677 - 0.939612395
374 RY*(2)H21 3751 0.000660939 - 1.907333557
375 RY*(3)H21 3752 0.000231044 - 2.102180427
376 RY*(4)H21 3753 0.000120749 - 2.544922026
377 RY*(5)H21 3754 0.000034789 - 2.882127243
378 RY*(1)O22 3755 0.002429662 - 1.078122045
379 RY*(2)O22 3756 0.002140271 - 0.561318037
380 RY*(3)O22 3757 0.000398526 - 1.363246487
381 RY*(4)O22 3758 0.000205081 - 1.395064844
382 RY*(5)O22 3759 0.000108484 - 1.716166975
383 RY*(6)O22 3760 0.000076789 - 1.699640513
384 RY*(7)O22 3761 0.000074994 - 2.684407792
385 RY*(8)O22 3762 0.000054507 - 1.713737674
386 RY*(9)O22 3763 0.000023911 - 1.244754629
387 RY*(10)O22 3764 0.000010616 - 1.114834627
388 RY*(11)O22 3765 0.000011808 - 5.495222823
389 RY*(12)O22 3766 0.000015885 - 1.983830292
390 RY*(13)O22 3767 0.000016557 - 2.480379198
391 RY*(14)O22 3768 0.000000499 - 6.054565654
392 RY*(15)O22 3769 0.000001044 - 4.516942166
393 RY*(16)O22 3770 0.000000311 - 6.675572730
394 RY*(17)O22 3771 0.000003906 - 1.636179291
395 RY*(18)O22 3772 0.000001756 - 6.595250534
396 RY*(19)O22 3773 0.000000169 - 4.835682595
397 RY*(20)O22 3774 0.000000286 - 6.326762893
398 RY*(21)O22 3775 0.000000029 - 49.488554636
399 RY*(22)O22 3776 0.000000233 - 6.288645363
400 RY*(1)H23 3777 0.000861996 - 0.910461706
401 RY*(2)H23 3778 0.000121606 - 2.114432205
402 RY*(3)H23 3779 0.000124178 - 1.889078510
403 RY*(4)H23 3780 0.000099000 - 2.160945027
404 RY*(5)H23 3781 0.000024520 - 2.431448424
405 RY*(1)H24 3782 0.000837676 - 0.760745513
406 RY*(2)H24 3783 0.000159920 - 2.043540024
407 RY*(3)H24 3784 0.000105787 - 1.964082574
408 RY*(4)H24 3785 0.000080730 - 1.985254606
409 RY*(5)H24 3786 0.000028120 - 2.668570053
410 RY*(1)H25 3787 0.000837676 - 0.760745513
411 RY*(2)H25 3788 0.000159920 - 2.043540024
412 RY*(3)H25 3789 0.000105787 - 1.964082574
413 RY*(4)H25 3790 0.000080730 - 1.985254606
414 RY*(5)H25 3791 0.000028120 - 2.668570052
415 BD*(1)C1-C2 0.054904676 - 0.361911796
416 BD*(1)C1-H23 0.002972469 - 0.395194192
417 BD*(1)C1-H24 0.005641168 - 0.372813438
418 BD*(1)C1-H25 0.005641168 - 0.372813438
419 BD*(1)C2-N3 0.078595699 - 0.436327015
420 BD*(1)C2-O22 0.014354828 - 0.606556527
421 BD*(2)C2-O22 0.274208067 - 0.003731591
422 BD*(1)N3-C4 0.031468252 - 0.403605521
423 BD*(1)N3-H21 0.015291587 - 0.378254738
424 BD*(1)C4-C5 0.020712645 - 0.554506266
425 BD*(2)C4-C5 0.401120537 - 0.016493220
426 BD*(1)C4-C9 0.023277866 - 0.555721257
427 BD*(1)C5-C6 0.013890243 - 0.570039437
428 BD*(1)C5-H20 0.013811226 - 0.411594823
429 BD*(1)C6-C7 0.027323322 - 0.558971883
430 BD*(2)C6-C7 0.385554761 - 0.019217898
431 BD*(1)C6-H19 0.013972169 - 0.452560098
432 BD*(1)C7-C8 0.021297262 - 0.560131730
433 BD*(1)C7-O12 0.040231414 - 0.307439818
434 BD*(1)C8-C9 0.013133118 - 0.578471591
435 BD*(2)C8-C9 0.324528095 - 0.027409615
436 BD*(1)C8-H11 0.012662454 - 0.426854797
437 BD*(1)C9-H10 0.014483039 - 0.459177954
438 BD*(1)O12-C13 0.111967367 - 0.339827344
439 BD*(1)C13-C14 0.050671313 - 0.365184085
440 BD*(1)C13-O18 0.022502061 - 0.618583210
441 BD*(2)C13-O18 0.216810945 - -0.005218116
442 BD*(1)C14-H15 0.003810490 - 0.392040725
443 BD*(1)C14-H16 0.005171632 - 0.378053243
444 BD*(1)C14-H17 0.005171632 - 0.378053243

Quote

THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN