WebMO Job Summary

122268: C10H11O3N 4-oxo-4-(phenylamino)butanoic acid, 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -668.36232601 Hartree
Dipole Moment 3.5551 Debye
Server class (123037)
CPU time 625.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.6270734 0.08762973617
b 0.2293900 0.00765162678
c 0.2195173 0.00732230896

Partial Charges

Atom Symbol Charge
1 C -0.617170  
2 C -0.147956  
3 C 0.347256  
4 O -0.402366  
5 H 0.303102  
6 O -0.445043  
7 H 0.172308  
8 H 0.147029  
9 C 0.753989  
10 N -0.351475  
11 C 0.701963  
12 C 0.107538  
13 C -0.372377  
14 C -0.100976  
15 C -0.128394  
16 C -0.471729  
17 H 0.069277  
18 H 0.085048  
19 H 0.084556  
20 H 0.088264  
21 H 0.149425  
22 H 0.215301  
23 O -0.472971  
24 H 0.167678  
25 H 0.117724  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.1837
2 - 2 - -19.12624
3 - 2 - -19.10904
4 - 2 - -14.37116
5 - 2 - -10.31732
6 - 2 - -10.29437
7 - 2 - -10.23324
8 - 2 - -10.20516
9 - 2 - -10.19771
10 - 2 - -10.18727
11 - 2 - -10.18508
12 - 2 - -10.18148
13 - 2 - -10.17784
14 - 2 - -10.17642
15 - 2 - -1.12353
16 - 2 - -1.06292
17 - 2 - -1.03426
18 - 2 - -0.96225
19 - 2 - -0.86437
20 - 2 - -0.81939
21 - 2 - -0.76525
22 - 2 - -0.7607
23 - 2 - -0.7087
24 - 2 - -0.64808
25 - 2 - -0.63013
26 - 2 - -0.61665
27 - 2 - -0.58347
28 - 2 - -0.55366
29 - 2 - -0.52455
30 - 2 - -0.50813
31 - 2 - -0.50207
32 - 2 - -0.4917
33 - 2 - -0.47963
34 - 2 - -0.46398
35 - 2 - -0.45628
36 - 2 - -0.44888
37 - 2 - -0.43627
38 - 2 - -0.43511
39 - 2 - -0.42827
40 - 2 - -0.40715
41 - 2 - -0.39743
42 - 2 - -0.38494
43 - 2 - -0.37595
44 - 2 - -0.3696
45 - 2 - -0.35975
46 - 2 - -0.3399
47 - 2 - -0.32539
48 - 2 - -0.29453
49 - 2 - -0.27613
50 - 2 - -0.26719
51 - 2 - -0.23853
52 - 0 - -0.03479
53 - 0 - -0.0242
54 - 0 - -0.01957
55 - 0 - -0.01161
56 - 0 - -0.0033
57 - 0 - 0.00737
58 - 0 - 0.01822
59 - 0 - 0.02211
60 - 0 - 0.02842
61 - 0 - 0.03609
62 - 0 - 0.03839
63 - 0 - 0.04615
64 - 0 - 0.04885
65 - 0 - 0.05633
66 - 0 - 0.06446
67 - 0 - 0.0665
68 - 0 - 0.0699
69 - 0 - 0.07497
70 - 0 - 0.07837
71 - 0 - 0.08812
72 - 0 - 0.09397
73 - 0 - 0.09561
74 - 0 - 0.10751
75 - 0 - 0.11309
76 - 0 - 0.11864
77 - 0 - 0.12581
78 - 0 - 0.13076
79 - 0 - 0.13362
80 - 0 - 0.13874
81 - 0 - 0.14107
82 - 0 - 0.14413
83 - 0 - 0.14829
84 - 0 - 0.15448
85 - 0 - 0.15718
86 - 0 - 0.16193
87 - 0 - 0.16384
88 - 0 - 0.17108
89 - 0 - 0.18069
90 - 0 - 0.18303
91 - 0 - 0.18741
92 - 0 - 0.19094
93 - 0 - 0.19461
94 - 0 - 0.198
95 - 0 - 0.19978
96 - 0 - 0.20107
97 - 0 - 0.20508
98 - 0 - 0.20702
99 - 0 - 0.21753
100 - 0 - 0.22483
101 - 0 - 0.22701
102 - 0 - 0.2295
103 - 0 - 0.23682
104 - 0 - 0.24202
105 - 0 - 0.24562
106 - 0 - 0.25512
107 - 0 - 0.25689
108 - 0 - 0.25864
109 - 0 - 0.26127
110 - 0 - 0.26708
111 - 0 - 0.26769
112 - 0 - 0.27372
113 - 0 - 0.27494
114 - 0 - 0.28184
115 - 0 - 0.2871
116 - 0 - 0.29739
117 - 0 - 0.30023
118 - 0 - 0.303
119 - 0 - 0.30651
120 - 0 - 0.31323
121 - 0 - 0.31924
122 - 0 - 0.32192
123 - 0 - 0.32788
124 - 0 - 0.33082
125 - 0 - 0.33852
126 - 0 - 0.34368
127 - 0 - 0.34987
128 - 0 - 0.35639
129 - 0 - 0.3692
130 - 0 - 0.39309
131 - 0 - 0.40423
132 - 0 - 0.42089
133 - 0 - 0.4273
134 - 0 - 0.44159
135 - 0 - 0.45509
136 - 0 - 0.46099
137 - 0 - 0.47856
138 - 0 - 0.4844
139 - 0 - 0.48688
140 - 0 - 0.49249
141 - 0 - 0.51049
142 - 0 - 0.51332
143 - 0 - 0.51518
144 - 0 - 0.52395
145 - 0 - 0.53107
146 - 0 - 0.53121
147 - 0 - 0.53742
148 - 0 - 0.54836
149 - 0 - 0.55949
150 - 0 - 0.56571
151 - 0 - 0.57484
152 - 0 - 0.58289
153 - 0 - 0.59346
154 - 0 - 0.59913
155 - 0 - 0.61145
156 - 0 - 0.61594
157 - 0 - 0.61692
158 - 0 - 0.62884
159 - 0 - 0.63295
160 - 0 - 0.63778
161 - 0 - 0.64472
162 - 0 - 0.65047
163 - 0 - 0.66046
164 - 0 - 0.66452
165 - 0 - 0.66976
166 - 0 - 0.67414
167 - 0 - 0.67879
168 - 0 - 0.68825
169 - 0 - 0.70136
170 - 0 - 0.70731
171 - 0 - 0.71425
172 - 0 - 0.72118
173 - 0 - 0.72762
174 - 0 - 0.74671
175 - 0 - 0.75669
176 - 0 - 0.76088
177 - 0 - 0.76385
178 - 0 - 0.77428
179 - 0 - 0.78133
180 - 0 - 0.78775
181 - 0 - 0.79565
182 - 0 - 0.80192
183 - 0 - 0.80948
184 - 0 - 0.81186
185 - 0 - 0.82058
186 - 0 - 0.8278
187 - 0 - 0.84331
188 - 0 - 0.84652
189 - 0 - 0.84948
190 - 0 - 0.85672
191 - 0 - 0.8656
192 - 0 - 0.88562
193 - 0 - 0.89377
194 - 0 - 0.90017
195 - 0 - 0.9193
196 - 0 - 0.93792
197 - 0 - 0.95051
198 - 0 - 0.96901
199 - 0 - 0.98903
200 - 0 - 1.00418
201 - 0 - 1.01145
202 - 0 - 1.03036
203 - 0 - 1.03717
204 - 0 - 1.05134
205 - 0 - 1.05896
206 - 0 - 1.0784
207 - 0 - 1.0941
208 - 0 - 1.10594
209 - 0 - 1.11489
210 - 0 - 1.12565
211 - 0 - 1.12777
212 - 0 - 1.12874
213 - 0 - 1.14585
214 - 0 - 1.15704
215 - 0 - 1.16092
216 - 0 - 1.17583
217 - 0 - 1.18159
218 - 0 - 1.20023
219 - 0 - 1.21384
220 - 0 - 1.21643
221 - 0 - 1.23194
222 - 0 - 1.23535
223 - 0 - 1.24399
224 - 0 - 1.26931
225 - 0 - 1.27267
226 - 0 - 1.28473
227 - 0 - 1.29185
228 - 0 - 1.29618
229 - 0 - 1.32107
230 - 0 - 1.32687
231 - 0 - 1.33247
232 - 0 - 1.34584
233 - 0 - 1.34723
234 - 0 - 1.35484
235 - 0 - 1.37218
236 - 0 - 1.38348
237 - 0 - 1.41084
238 - 0 - 1.42036
239 - 0 - 1.43724
240 - 0 - 1.45449
241 - 0 - 1.47822
242 - 0 - 1.48104
243 - 0 - 1.50507
244 - 0 - 1.51196
245 - 0 - 1.53328
246 - 0 - 1.5445
247 - 0 - 1.5522
248 - 0 - 1.55959
249 - 0 - 1.57292
250 - 0 - 1.58313
251 - 0 - 1.58615
252 - 0 - 1.60963
253 - 0 - 1.62322
254 - 0 - 1.62836
255 - 0 - 1.63657
256 - 0 - 1.68232
257 - 0 - 1.69732
258 - 0 - 1.71671
259 - 0 - 1.72435
260 - 0 - 1.7566
261 - 0 - 1.7685
262 - 0 - 1.77594
263 - 0 - 1.77839
264 - 0 - 1.79248
265 - 0 - 1.81895
266 - 0 - 1.87461
267 - 0 - 1.90085
268 - 0 - 1.91557
269 - 0 - 1.92614
270 - 0 - 1.94604
271 - 0 - 1.95514
272 - 0 - 1.96617
273 - 0 - 1.97707
274 - 0 - 2.00358
275 - 0 - 2.03371
276 - 0 - 2.04882
277 - 0 - 2.0818
278 - 0 - 2.09957
279 - 0 - 2.11707
280 - 0 - 2.143
281 - 0 - 2.15964
282 - 0 - 2.17531
283 - 0 - 2.20349
284 - 0 - 2.24351
285 - 0 - 2.25583
286 - 0 - 2.29012
287 - 0 - 2.30734
288 - 0 - 2.33249
289 - 0 - 2.34237
290 - 0 - 2.34938
291 - 0 - 2.37026
292 - 0 - 2.3777
293 - 0 - 2.41844
294 - 0 - 2.44647
295 - 0 - 2.49948
296 - 0 - 2.51521
297 - 0 - 2.52039
298 - 0 - 2.5898
299 - 0 - 2.60976
300 - 0 - 2.62499
301 - 0 - 2.63199
302 - 0 - 2.63639
303 - 0 - 2.64417
304 - 0 - 2.6672
305 - 0 - 2.6989
306 - 0 - 2.71434
307 - 0 - 2.74298
308 - 0 - 2.74767
309 - 0 - 2.77312
310 - 0 - 2.78791
311 - 0 - 2.80403
312 - 0 - 2.82593
313 - 0 - 2.83351
314 - 0 - 2.83502
315 - 0 - 2.84408
316 - 0 - 2.85788
317 - 0 - 2.86265
318 - 0 - 2.8777
319 - 0 - 2.89977
320 - 0 - 2.90125
321 - 0 - 2.94267
322 - 0 - 2.95278
323 - 0 - 2.96864
324 - 0 - 2.98296
325 - 0 - 3.02559
326 - 0 - 3.07404
327 - 0 - 3.09357
328 - 0 - 3.10142
329 - 0 - 3.1277
330 - 0 - 3.13665
331 - 0 - 3.15632
332 - 0 - 3.20988
333 - 0 - 3.21301
334 - 0 - 3.25927
335 - 0 - 3.27152
336 - 0 - 3.28154
337 - 0 - 3.28636
338 - 0 - 3.29423
339 - 0 - 3.30901
340 - 0 - 3.31414
341 - 0 - 3.32291
342 - 0 - 3.34711
343 - 0 - 3.35649
344 - 0 - 3.3637
345 - 0 - 3.37461
346 - 0 - 3.39262
347 - 0 - 3.40297
348 - 0 - 3.40572
349 - 0 - 3.42585
350 - 0 - 3.44345
351 - 0 - 3.45102
352 - 0 - 3.47232
353 - 0 - 3.48008
354 - 0 - 3.50288
355 - 0 - 3.52426
356 - 0 - 3.5378
357 - 0 - 3.56006
358 - 0 - 3.5681
359 - 0 - 3.57792
360 - 0 - 3.58472
361 - 0 - 3.5921
362 - 0 - 3.59682
363 - 0 - 3.60266
364 - 0 - 3.6081
365 - 0 - 3.62383
366 - 0 - 3.6385
367 - 0 - 3.64581
368 - 0 - 3.6627
369 - 0 - 3.69989
370 - 0 - 3.72827
371 - 0 - 3.74865
372 - 0 - 3.75402
373 - 0 - 3.75584
374 - 0 - 3.7667
375 - 0 - 3.78865
376 - 0 - 3.83575
377 - 0 - 3.84142
378 - 0 - 3.85541
379 - 0 - 3.88514
380 - 0 - 3.89635
381 - 0 - 3.927
382 - 0 - 3.93926
383 - 0 - 3.94424
384 - 0 - 3.95101
385 - 0 - 3.96235
386 - 0 - 3.99317
387 - 0 - 4.0962
388 - 0 - 4.14818
389 - 0 - 4.22821
390 - 0 - 4.25491
391 - 0 - 4.31221
392 - 0 - 4.36642
393 - 0 - 4.38508
394 - 0 - 4.50424
395 - 0 - 4.53807
396 - 0 - 4.61502
397 - 0 - 4.77813
398 - 0 - 4.81873
399 - 0 - 4.96449
400 - 0 - 4.97991
401 - 0 - 5.04953
402 - 0 - 5.06332
403 - 0 - 5.07043
404 - 0 - 5.09873
405 - 0 - 5.14437
406 - 0 - 5.22798
407 - 0 - 5.29722
408 - 0 - 5.34711
409 - 0 - 5.43953
410 - 0 - 5.45439
411 - 0 - 5.55982
412 - 0 - 5.7301
413 - 0 - 5.75683
414 - 0 - 6.08971
415 - 0 - 6.14159
416 - 0 - 6.75166
417 - 0 - 6.8162
418 - 0 - 6.83453
419 - 0 - 6.84667
420 - 0 - 6.91959
421 - 0 - 6.95718
422 - 0 - 6.9839
423 - 0 - 7.06989
424 - 0 - 7.08266
425 - 0 - 7.12867
426 - 0 - 7.20794
427 - 0 - 7.24119
428 - 0 - 7.27762
429 - 0 - 7.31641
430 - 0 - 7.35195
431 - 0 - 23.68236
432 - 0 - 23.91781
433 - 0 - 23.98125
434 - 0 - 23.99775
435 - 0 - 24.00991
436 - 0 - 24.02773
437 - 0 - 24.10107
438 - 0 - 24.1046
439 - 0 - 24.12576
440 - 0 - 24.18423
441 - 0 - 35.69874
442 - 0 - 49.92155
443 - 0 - 50.00563
444 - 0 - 50.05454
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.45711  
2 C -0.47873  
3 C 0.82079  
4 O -0.70982  
5 H 0.49113  
6 O -0.60445  
7 H 0.25191  
8 H 0.22821  
9 C 0.69466  
10 N -0.60472  
11 C 0.15187  
12 C -0.22861  
13 C -0.18084  
14 C -0.22013  
15 C -0.18925  
16 C -0.23195  
17 H 0.19863  
18 H 0.20711  
19 H 0.20691  
20 H 0.20729  
21 H 0.24795  
22 H 0.38913  
23 O -0.62857  
24 H 0.23718  
25 H 0.20142  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999199022 - -10.067340048
2 C1 Val(2S) 1.052878471 - -0.269511437
3 C1 Ryd(4S) 0.001267155 - 1.115631711
4 C1 Ryd(3S) 0.000282036 - 1.034319179
5 C1 Ryd(5S) 0.000003826 - 23.142470258
6 C1 Val(2p) 1.052328141 - -0.123737010
7 C1 Ryd(4p) 0.002429241 - 0.742596118
8 C1 Ryd(3p) 0.000335866 - 0.542646912
9 C1 Ryd(5p) 0.000130753 - 3.137717455
10 C1 Val(2p) 1.139690923 - -0.122833283
11 C1 Ryd(4p) 0.002534161 - 0.660157743
12 C1 Ryd(3p) 0.000177786 - 0.345641210
13 C1 Ryd(5p) 0.000104492 - 3.189999152
14 C1 Val(2p) 1.197642858 - -0.125292437
15 C1 Ryd(4p) 0.001696183 - 0.634545907
16 C1 Ryd(3p) 0.000303071 - 0.319419917
17 C1 Ryd(5p) 0.000057144 - 3.187280164
18 C1 Ryd(3d) 0.001027810 - 1.709354150
19 C1 Ryd(4d) 0.000097856 - 3.342270867
20 C1 Ryd(3d) 0.000425575 - 1.457211043
21 C1 Ryd(4d) 0.000139671 - 2.976324380
22 C1 Ryd(3d) 0.000909203 - 1.533907055
23 C1 Ryd(4d) 0.000132944 - 3.136641941
24 C1 Ryd(3d) 0.001243171 - 1.625203847
25 C1 Ryd(4d) 0.000222536 - 3.324836949
26 C1 Ryd(3d) 0.001743018 - 1.627675391
27 C1 Ryd(4d) 0.000105318 - 3.339031282
28 C2 Cor(1S) 1.999166572 - -10.058614593
29 C2 Val(2S) 1.053766918 - -0.260918785
30 C2 Ryd(4S) 0.001909425 - 1.109745789
31 C2 Ryd(3S) 0.000258554 - 0.986105618
32 C2 Ryd(5S) 0.000002989 - 23.111004133
33 C2 Val(2p) 1.035392271 - -0.116676648
34 C2 Ryd(4p) 0.002970514 - 0.728819615
35 C2 Ryd(3p) 0.000198248 - 0.658664734
36 C2 Ryd(5p) 0.000158229 - 3.094626957
37 C2 Val(2p) 1.165126420 - -0.123783725
38 C2 Ryd(4p) 0.001568135 - 0.579357660
39 C2 Ryd(3p) 0.000232928 - 0.390650535
40 C2 Ryd(5p) 0.000090962 - 3.058831794
41 C2 Val(2p) 1.205294729 - -0.116553554
42 C2 Ryd(4p) 0.004965022 - 0.749556863
43 C2 Ryd(3p) 0.000364032 - 0.360527430
44 C2 Ryd(5p) 0.000078181 - 3.186065123
45 C2 Ryd(3d) 0.001117119 - 1.503570372
46 C2 Ryd(4d) 0.000117766 - 3.355468847
47 C2 Ryd(3d) 0.000951160 - 1.370049799
48 C2 Ryd(4d) 0.000227767 - 3.224663960
49 C2 Ryd(3d) 0.001531156 - 1.358457226
50 C2 Ryd(4d) 0.000147356 - 3.245408234
51 C2 Ryd(3d) 0.000907606 - 1.463648079
52 C2 Ryd(4d) 0.000271814 - 3.390582477
53 C2 Ryd(3d) 0.001717238 - 1.526002918
54 C2 Ryd(4d) 0.000199324 - 3.462306325
55 C3 Cor(1S) 1.999436709 - -10.202693285
56 C3 Val(2S) 0.781132060 - -0.158446517
57 C3 Ryd(4S) 0.005024123 - 0.841810878
58 C3 Ryd(3S) 0.000209340 - 0.827117511
59 C3 Ryd(5S) 0.000059178 - 22.272285315
60 C3 Val(2p) 0.888665722 - -0.070162679
61 C3 Ryd(4p) 0.009710310 - 1.198545323
62 C3 Ryd(3p) 0.001006575 - 0.481308941
63 C3 Ryd(5p) 0.000143266 - 2.329578173
64 C3 Val(2p) 0.760612847 - -0.131686489
65 C3 Ryd(4p) 0.002948095 - 0.845152901
66 C3 Ryd(3p) 0.000525977 - 0.305343545
67 C3 Ryd(5p) 0.000177277 - 2.423478052
68 C3 Val(2p) 0.708284479 - -0.037897207
69 C3 Ryd(4p) 0.013661667 - 1.095723284
70 C3 Ryd(3p) 0.000527336 - 0.335736955
71 C3 Ryd(5p) 0.000168645 - 2.638038303
72 C3 Ryd(4d) 0.000677340 - 2.785641335
73 C3 Ryd(3d) 0.000112005 - 2.619137298
74 C3 Ryd(4d) 0.001339058 - 3.309608110
75 C3 Ryd(3d) 0.000057461 - 3.036383712
76 C3 Ryd(4d) 0.001506138 - 2.872437402
77 C3 Ryd(3d) 0.000061042 - 2.593982476
78 C3 Ryd(4d) 0.000736737 - 2.799429593
79 C3 Ryd(3d) 0.000173938 - 2.641088927
80 C3 Ryd(4d) 0.002188021 - 3.295268603
81 C3 Ryd(3d) 0.000064925 - 3.039312603
82 O4 Cor(1S) 1.999747832 - -18.970559952
83 O4 Val(2S) 1.687530330 - -0.958001421
84 O4 Ryd(3S) 0.000656932 - 1.414333558
85 O4 Ryd(4S) 0.000069902 - 2.420637634
86 O4 Ryd(5S) 0.000000163 - 49.097848957
87 O4 Val(2p) 1.607055948 - -0.342093892
88 O4 Ryd(3p) 0.002361065 - 0.679856741
89 O4 Ryd(4p) 0.000122766 - 1.192123563
90 O4 Ryd(5p) 0.000037111 - 5.279159296
91 O4 Val(2p) 1.790061729 - -0.349946316
92 O4 Ryd(3p) 0.001395973 - 0.450215832
93 O4 Ryd(4p) 0.000086843 - 1.006660280
94 O4 Ryd(5p) 0.000011910 - 4.902622454
95 O4 Val(2p) 1.601883908 - -0.362417813
96 O4 Ryd(3p) 0.001207787 - 0.430864355
97 O4 Ryd(4p) 0.000243273 - 1.110780366
98 O4 Ryd(5p) 0.000081623 - 5.099779902
99 O4 Ryd(3d) 0.002124879 - 1.583019148
100 O4 Ryd(4d) 0.000013292 - 6.767608474
101 O4 Ryd(3d) 0.003281254 - 1.651747734
102 O4 Ryd(4d) 0.000056220 - 6.876780393
103 O4 Ryd(3d) 0.003315639 - 1.550022630
104 O4 Ryd(4d) 0.000028874 - 6.797339928
105 O4 Ryd(3d) 0.002545324 - 1.619579412
106 O4 Ryd(4d) 0.000014091 - 6.779495629
107 O4 Ryd(3d) 0.005844029 - 1.944780931
108 O4 Ryd(4d) 0.000037746 - 6.975904301
109 H5 Val(1S) 0.505530952 - 0.077896352
110 H5 Ryd(2S) 0.001641374 - 1.225646497
111 H5 Ryd(3S) 0.000433469 - 1.579106103
112 H5 Ryd(2p) 0.000309539 - 2.759523900
113 H5 Ryd(2p) 0.000584975 - 2.002459689
114 H5 Ryd(2p) 0.000372041 - 2.023031073
115 O6 Cor(1S) 1.999729901 - -18.853710548
116 O6 Val(2S) 1.701776854 - -0.910811394
117 O6 Ryd(3S) 0.002236208 - 1.212097969
118 O6 Ryd(4S) 0.000122775 - 1.222558076
119 O6 Ryd(5S) 0.000000273 - 49.573711410
120 O6 Val(2p) 1.677658656 - -0.296755913
121 O6 Ryd(3p) 0.002324483 - 0.657481031
122 O6 Ryd(4p) 0.000063183 - 1.073735522
123 O6 Ryd(5p) 0.000047669 - 5.306997502
124 O6 Val(2p) 1.485136847 - -0.270075953
125 O6 Ryd(3p) 0.000696496 - 0.583485567
126 O6 Ryd(4p) 0.000048941 - 0.918239082
127 O6 Ryd(5p) 0.000010683 - 5.005921465
128 O6 Val(2p) 1.709874397 - -0.299602552
129 O6 Ryd(3p) 0.002588357 - 0.634104280
130 O6 Ryd(4p) 0.000088530 - 1.033882077
131 O6 Ryd(5p) 0.000049187 - 5.321408650
132 O6 Ryd(3d) 0.003009745 - 1.594155761
133 O6 Ryd(4d) 0.000029086 - 6.825565214
134 O6 Ryd(3d) 0.006650138 - 1.973307400
135 O6 Ryd(4d) 0.000029011 - 6.961128423
136 O6 Ryd(3d) 0.003414327 - 1.596906892
137 O6 Ryd(4d) 0.000009282 - 6.821016593
138 O6 Ryd(3d) 0.002958669 - 1.639743783
139 O6 Ryd(4d) 0.000030641 - 6.839827640
140 O6 Ryd(3d) 0.005791715 - 1.755262596
141 O6 Ryd(4d) 0.000074061 - 6.941466150
142 H7 Val(1S) 0.746054036 - 0.033196979
143 H7 Ryd(2S) 0.001381427 - 0.877685012
144 H7 Ryd(3S) 0.000124736 - 2.027821109
145 H7 Ryd(2p) 0.000152786 - 2.138226792
146 H7 Ryd(2p) 0.000254814 - 2.771895862
147 H7 Ryd(2p) 0.000122557 - 2.178149022
148 H8 Val(1S) 0.770180461 - 0.031084730
149 H8 Ryd(2S) 0.000937795 - 0.839586367
150 H8 Ryd(3S) 0.000134065 - 2.058357394
151 H8 Ryd(2p) 0.000130558 - 2.189532547
152 H8 Ryd(2p) 0.000138165 - 2.090031909
153 H8 Ryd(2p) 0.000268732 - 2.855872159
154 C9 Cor(1S) 1.999385719 - -10.170156521
155 C9 Val(2S) 0.772376173 - -0.137964555
156 C9 Ryd(3S) 0.004515257 - 0.786136678
157 C9 Ryd(4S) 0.000116004 - 0.990363123
158 C9 Ryd(5S) 0.000043708 - 22.223971042
159 C9 Val(2p) 0.916662477 - -0.054806506
160 C9 Ryd(4p) 0.006354637 - 1.381366170
161 C9 Ryd(3p) 0.000210507 - 0.634791262
162 C9 Ryd(5p) 0.000201666 - 2.535023000
163 C9 Val(2p) 0.793808632 - -0.017408584
164 C9 Ryd(4p) 0.016180740 - 1.136521389
165 C9 Ryd(3p) 0.000171024 - 0.491416747
166 C9 Ryd(5p) 0.000206906 - 2.723113532
167 C9 Val(2p) 0.786575503 - -0.132107542
168 C9 Ryd(4p) 0.001554920 - 0.754518890
169 C9 Ryd(3p) 0.000550663 - 0.392205418
170 C9 Ryd(5p) 0.000194214 - 2.565548105
171 C9 Ryd(4d) 0.002221725 - 3.443842600
172 C9 Ryd(3d) 0.000061361 - 3.234947694
173 C9 Ryd(4d) 0.000730644 - 2.660340027
174 C9 Ryd(3d) 0.000075825 - 2.498634059
175 C9 Ryd(4d) 0.001612638 - 2.887858823
176 C9 Ryd(3d) 0.000050679 - 2.593293994
177 C9 Ryd(4d) 0.001002512 - 3.465843962
178 C9 Ryd(3d) 0.000056168 - 3.294850005
179 C9 Ryd(4d) 0.000305039 - 2.872327494
180 C9 Ryd(3d) 0.000115071 - 2.814507264
181 N10 Cor(1S) 1.999252422 - -14.197853100
182 N10 Val(2S) 1.244743622 - -0.552006898
183 N10 Ryd(4S) 0.000774848 - 1.597257618
184 N10 Ryd(3S) 0.000046371 - 1.331291560
185 N10 Ryd(5S) 0.000001753 - 34.958542841
186 N10 Val(2p) 1.304942686 - -0.266724983
187 N10 Ryd(3p) 0.002174392 - 0.955471874
188 N10 Ryd(4p) 0.000980105 - 0.995845399
189 N10 Ryd(5p) 0.000083277 - 4.461935153
190 N10 Val(2p) 1.368613853 - -0.264727029
191 N10 Ryd(4p) 0.005367433 - 0.925754271
192 N10 Ryd(3p) 0.000645299 - 0.852950617
193 N10 Ryd(5p) 0.000029893 - 4.506418601
194 N10 Val(2p) 1.666583368 - -0.280361394
195 N10 Ryd(3p) 0.002554108 - 0.398024686
196 N10 Ryd(4p) 0.001061839 - 0.596514774
197 N10 Ryd(5p) 0.000003797 - 3.860362508
198 N10 Ryd(3d) 0.001705302 - 1.993903488
199 N10 Ryd(4d) 0.000131965 - 5.164957693
200 N10 Ryd(3d) 0.000791625 - 1.374463173
201 N10 Ryd(4d) 0.000103126 - 4.806944692
202 N10 Ryd(3d) 0.000315979 - 1.242639962
203 N10 Ryd(4d) 0.000021016 - 4.653369051
204 N10 Ryd(3d) 0.001475403 - 1.860825535
205 N10 Ryd(4d) 0.000258035 - 5.135048109
206 N10 Ryd(3d) 0.002028034 - 1.601232388
207 N10 Ryd(4d) 0.000026515 - 4.928228067
208 C11 Cor(1S) 1.998961308 - -10.091638150
209 C11 Val(2S) 0.837319213 - -0.139679439
210 C11 Ryd(3S) 0.000889391 - 1.164960182
211 C11 Ryd(4S) 0.000067000 - 1.346662167
212 C11 Ryd(5S) 0.000015744 - 20.517170502
213 C11 Val(2p) 0.872927824 - -0.042736219
214 C11 Ryd(4p) 0.006338542 - 1.113576373
215 C11 Ryd(3p) 0.000104269 - 0.728112685
216 C11 Ryd(5p) 0.000099844 - 3.399505198
217 C11 Val(2p) 1.108185760 - -0.080723231
218 C11 Ryd(4p) 0.006056151 - 1.290513946
219 C11 Ryd(3p) 0.000132233 - 0.705446653
220 C11 Ryd(5p) 0.000192707 - 3.240895679
221 C11 Val(2p) 1.009605288 - -0.126666104
222 C11 Ryd(4p) 0.001242933 - 0.579905922
223 C11 Ryd(3p) 0.000448255 - 0.439330752
224 C11 Ryd(5p) 0.000009386 - 2.722424880
225 C11 Ryd(3d) 0.000517734 - 2.797277099
226 C11 Ryd(4d) 0.000791373 - 3.439267041
227 C11 Ryd(4d) 0.000832482 - 2.341912425
228 C11 Ryd(3d) 0.000125184 - 2.219355203
229 C11 Ryd(4d) 0.000424987 - 2.295598410
230 C11 Ryd(3d) 0.000059506 - 2.231708565
231 C11 Ryd(3d) 0.000884705 - 2.681289648
232 C11 Ryd(4d) 0.000856095 - 3.235798257
233 C11 Ryd(3d) 0.000648557 - 2.651675221
234 C11 Ryd(4d) 0.000395593 - 2.768195825
235 C12 Cor(1S) 1.999043903 - -10.027681323
236 C12 Val(2S) 0.946978492 - -0.162905867
237 C12 Ryd(4S) 0.001441749 - 1.219272855
238 C12 Ryd(3S) 0.000056454 - 0.844127018
239 C12 Ryd(5S) 0.000016219 - 21.548397102
240 C12 Val(2p) 1.120539381 - -0.058519338
241 C12 Ryd(4p) 0.004261825 - 1.209229584
242 C12 Ryd(3p) 0.000298561 - 0.672746591
243 C12 Ryd(5p) 0.000141940 - 3.362772736
244 C12 Val(2p) 1.135147821 - -0.054869424
245 C12 Ryd(4p) 0.005202481 - 1.069045216
246 C12 Ryd(3p) 0.000409977 - 0.563146802
247 C12 Ryd(5p) 0.000131947 - 3.370492549
248 C12 Val(2p) 1.007781381 - -0.111227159
249 C12 Ryd(4p) 0.001336530 - 0.536407354
250 C12 Ryd(3p) 0.000667806 - 0.374612142
251 C12 Ryd(5p) 0.000020824 - 2.777697711
252 C12 Ryd(3d) 0.000914344 - 2.190793257
253 C12 Ryd(4d) 0.000748145 - 3.648737775
254 C12 Ryd(3d) 0.000249117 - 1.414909181
255 C12 Ryd(4d) 0.000110876 - 3.004020913
256 C12 Ryd(3d) 0.000438568 - 1.406577111
257 C12 Ryd(4d) 0.000036345 - 2.998994301
258 C12 Ryd(3d) 0.000883214 - 2.197778019
259 C12 Ryd(4d) 0.000262116 - 3.569106499
260 C12 Ryd(3d) 0.001436389 - 1.902977775
261 C12 Ryd(4d) 0.000057611 - 3.320762805
262 C13 Cor(1S) 1.999162517 - -10.034570288
263 C13 Val(2S) 0.949150428 - -0.169107450
264 C13 Ryd(3S) 0.001095130 - 1.416840751
265 C13 Ryd(4S) 0.000110476 - 2.210261662
266 C13 Ryd(5S) 0.000008058 - 19.840624428
267 C13 Val(2p) 1.073060432 - -0.049672666
268 C13 Ryd(4p) 0.004538397 - 0.875511716
269 C13 Ryd(3p) 0.000402368 - 0.492412468
270 C13 Ryd(5p) 0.000170798 - 3.416688354
271 C13 Val(2p) 1.157004907 - -0.057266698
272 C13 Ryd(4p) 0.006533111 - 1.077085915
273 C13 Ryd(3p) 0.000267362 - 0.356391628
274 C13 Ryd(5p) 0.000073802 - 3.478582124
275 C13 Val(2p) 0.983074132 - -0.112121512
276 C13 Ryd(4p) 0.000913418 - 0.516842846
277 C13 Ryd(3p) 0.000342451 - 0.321132208
278 C13 Ryd(5p) 0.000018988 - 2.756593670
279 C13 Ryd(3d) 0.000752142 - 2.196770274
280 C13 Ryd(4d) 0.000566787 - 3.526961614
281 C13 Ryd(3d) 0.000268733 - 1.492845088
282 C13 Ryd(4d) 0.000120023 - 2.986830854
283 C13 Ryd(3d) 0.000312431 - 1.408909487
284 C13 Ryd(4d) 0.000067617 - 2.896898060
285 C13 Ryd(3d) 0.000770411 - 2.242075339
286 C13 Ryd(4d) 0.000653980 - 3.546015758
287 C13 Ryd(3d) 0.001318656 - 1.903713603
288 C13 Ryd(4d) 0.000084629 - 3.246051716
289 C14 Cor(1S) 1.999140891 - -10.030988943
290 C14 Val(2S) 0.948696820 - -0.167544657
291 C14 Ryd(3S) 0.001229474 - 1.058934597
292 C14 Ryd(4S) 0.000092366 - 1.776366772
293 C14 Ryd(5S) 0.000007431 - 20.754895382
294 C14 Val(2p) 1.171504521 - -0.059173760
295 C14 Ryd(4p) 0.006684858 - 1.090313374
296 C14 Ryd(3p) 0.000298608 - 0.423265292
297 C14 Ryd(5p) 0.000057223 - 3.407811949
298 C14 Val(2p) 1.063324579 - -0.053880231
299 C14 Ryd(4p) 0.004793120 - 0.783628767
300 C14 Ryd(3p) 0.000465506 - 0.556594921
301 C14 Ryd(5p) 0.000204713 - 3.375648690
302 C14 Val(2p) 1.016800552 - -0.112840523
303 C14 Ryd(4p) 0.001554137 - 0.500448937
304 C14 Ryd(3p) 0.000351113 - 0.313793715
305 C14 Ryd(5p) 0.000023267 - 2.757162471
306 C14 Ryd(3d) 0.000799116 - 2.096191237
307 C14 Ryd(4d) 0.000433193 - 3.479609380
308 C14 Ryd(3d) 0.000346811 - 1.393051869
309 C14 Ryd(4d) 0.000050686 - 2.891435479
310 C14 Ryd(3d) 0.000164423 - 1.494905776
311 C14 Ryd(4d) 0.000137420 - 2.986203942
312 C14 Ryd(3d) 0.000701586 - 2.240938397
313 C14 Ryd(4d) 0.000800025 - 3.535974507
314 C14 Ryd(3d) 0.001378088 - 1.863174848
315 C14 Ryd(4d) 0.000091842 - 3.217007005
316 C15 Cor(1S) 1.999155678 - -10.037434877
317 C15 Val(2S) 0.946557168 - -0.171314905
318 C15 Ryd(3S) 0.001150661 - 1.411158668
319 C15 Ryd(4S) 0.000089424 - 1.588312605
320 C15 Ryd(5S) 0.000005891 - 20.484952302
321 C15 Val(2p) 1.096208326 - -0.057949494
322 C15 Ryd(4p) 0.005073444 - 0.934484529
323 C15 Ryd(3p) 0.000344007 - 0.464006752
324 C15 Ryd(5p) 0.000139783 - 3.398980490
325 C15 Val(2p) 1.135600520 - -0.061037424
326 C15 Ryd(4p) 0.006375004 - 0.993544354
327 C15 Ryd(3p) 0.000281821 - 0.427890265
328 C15 Ryd(5p) 0.000096484 - 3.416410626
329 C15 Val(2p) 0.991865933 - -0.116150788
330 C15 Ryd(4p) 0.000985530 - 0.509187122
331 C15 Ryd(3p) 0.000352315 - 0.308938222
332 C15 Ryd(5p) 0.000010933 - 2.754378229
333 C15 Ryd(3d) 0.000702707 - 2.245442739
334 C15 Ryd(4d) 0.000774140 - 3.543713481
335 C15 Ryd(3d) 0.000334152 - 1.456391721
336 C15 Ryd(4d) 0.000119044 - 2.957249264
337 C15 Ryd(3d) 0.000273954 - 1.424865479
338 C15 Ryd(4d) 0.000092047 - 2.922659640
339 C15 Ryd(3d) 0.000801713 - 2.127087384
340 C15 Ryd(4d) 0.000413158 - 3.499750650
341 C15 Ryd(3d) 0.001355721 - 1.870635757
342 C15 Ryd(4d) 0.000087505 - 3.227111704
343 C16 Cor(1S) 1.999060671 - -10.039367390
344 C16 Val(2S) 0.937596877 - -0.173364449
345 C16 Ryd(4S) 0.001323245 - 1.187696953
346 C16 Ryd(3S) 0.000078312 - 0.706848597
347 C16 Ryd(5S) 0.000018901 - 21.761307279
348 C16 Val(2p) 1.090631848 - -0.070597956
349 C16 Ryd(4p) 0.004228735 - 1.010481119
350 C16 Ryd(3p) 0.000413112 - 0.507030855
351 C16 Ryd(5p) 0.000157824 - 3.353557804
352 C16 Val(2p) 1.138115477 - -0.069251933
353 C16 Ryd(4p) 0.005167849 - 1.126945816
354 C16 Ryd(3p) 0.000257747 - 0.464092461
355 C16 Ryd(5p) 0.000101799 - 3.389123789
356 C16 Val(2p) 1.048091604 - -0.125195186
357 C16 Ryd(4p) 0.001135666 - 0.532308744
358 C16 Ryd(3p) 0.000486625 - 0.340541561
359 C16 Ryd(5p) 0.000021490 - 2.747085097
360 C16 Ryd(3d) 0.000932371 - 2.104085641
361 C16 Ryd(4d) 0.000600189 - 3.636945069
362 C16 Ryd(3d) 0.000255661 - 1.356710571
363 C16 Ryd(4d) 0.000164947 - 3.086868712
364 C16 Ryd(3d) 0.000375067 - 1.289889742
365 C16 Ryd(4d) 0.000031461 - 3.035499041
366 C16 Ryd(3d) 0.000594461 - 2.157931716
367 C16 Ryd(4d) 0.000523843 - 3.632441817
368 C16 Ryd(3d) 0.001541796 - 1.824182979
369 C16 Ryd(4d) 0.000043931 - 3.373898782
370 H17 Val(1S) 0.799884865 - 0.021068021
371 H17 Ryd(2S) 0.000668405 - 1.361242634
372 H17 Ryd(3S) 0.000133592 - 1.675909194
373 H17 Ryd(2p) 0.000084561 - 2.643028905
374 H17 Ryd(2p) 0.000383392 - 2.850104155
375 H17 Ryd(2p) 0.000216197 - 1.933351182
376 H18 Val(1S) 0.791572178 - 0.040719148
377 H18 Ryd(2S) 0.000514608 - 1.039386705
378 H18 Ryd(3S) 0.000149932 - 2.014620012
379 H18 Ryd(2p) 0.000174621 - 2.681933296
380 H18 Ryd(2p) 0.000278188 - 2.762058948
381 H18 Ryd(2p) 0.000201499 - 1.912623971
382 H19 Val(1S) 0.791791708 - 0.045581387
383 H19 Ryd(2S) 0.000479449 - 1.031153958
384 H19 Ryd(3S) 0.000149733 - 2.013740285
385 H19 Ryd(2p) 0.000400720 - 2.890498354
386 H19 Ryd(2p) 0.000054833 - 2.555215930
387 H19 Ryd(2p) 0.000211747 - 1.919621249
388 H20 Val(1S) 0.791413296 - 0.047208997
389 H20 Ryd(2S) 0.000503698 - 1.074239095
390 H20 Ryd(3S) 0.000151246 - 2.024337639
391 H20 Ryd(2p) 0.000092728 - 2.623999969
392 H20 Ryd(2p) 0.000354967 - 2.849262402
393 H20 Ryd(2p) 0.000197677 - 1.914267254
394 H21 Val(1S) 0.750365970 - 0.078549650
395 H21 Ryd(3S) 0.000921586 - 1.571633955
396 H21 Ryd(2S) 0.000143331 - 1.528461274
397 H21 Ryd(2p) 0.000223407 - 2.764419321
398 H21 Ryd(2p) 0.000214055 - 2.853412007
399 H21 Ryd(2p) 0.000182878 - 1.979756760
400 H22 Val(1S) 0.608343464 - 0.047299002
401 H22 Ryd(2S) 0.001144396 - 0.921684921
402 H22 Ryd(3S) 0.000246960 - 2.095786536
403 H22 Ryd(2p) 0.000142342 - 2.526250837
404 H22 Ryd(2p) 0.000324420 - 2.964991818
405 H22 Ryd(2p) 0.000665922 - 1.905955859
406 O23 Cor(1S) 1.999744160 - -18.842622668
407 O23 Val(2S) 1.696187030 - -0.888866346
408 O23 Ryd(4S) 0.000413192 - 1.945205349
409 O23 Ryd(3S) 0.000166828 - 1.191264109
410 O23 Ryd(5S) 0.000000327 - 49.445892811
411 O23 Val(2p) 1.857526782 - -0.264363719
412 O23 Ryd(3p) 0.002292556 - 0.926758294
413 O23 Ryd(4p) 0.000334644 - 1.192256364
414 O23 Ryd(5p) 0.000006255 - 5.172201459
415 O23 Val(2p) 1.569259928 - -0.302063465
416 O23 Ryd(3p) 0.000591394 - 0.653039213
417 O23 Ryd(4p) 0.000135700 - 1.199927815
418 O23 Ryd(5p) 0.000080651 - 5.619719863
419 O23 Val(2p) 1.479990457 - -0.254315026
420 O23 Ryd(3p) 0.001739136 - 0.540061686
421 O23 Ryd(4p) 0.000242445 - 0.947223732
422 O23 Ryd(5p) 0.000006782 - 5.004360959
423 O23 Ryd(3d) 0.005541818 - 1.841460085
424 O23 Ryd(4d) 0.000071950 - 7.012007723
425 O23 Ryd(3d) 0.000128311 - 1.517801901
426 O23 Ryd(4d) 0.000005956 - 6.756645033
427 O23 Ryd(3d) 0.005526509 - 1.629952006
428 O23 Ryd(4d) 0.000040736 - 6.885059219
429 O23 Ryd(3d) 0.006330114 - 2.047742148
430 O23 Ryd(4d) 0.000025004 - 7.015028113
431 O23 Ryd(3d) 0.002170339 - 1.742809886
432 O23 Ryd(4d) 0.000006974 - 6.882870199
433 H24 Val(1S) 0.760987855 - 0.019394290
434 H24 Ryd(2S) 0.001120107 - 0.865842053
435 H24 Ryd(3S) 0.000164999 - 1.966895516
436 H24 Ryd(2p) 0.000174587 - 2.130192250
437 H24 Ryd(2p) 0.000123656 - 2.108524828
438 H24 Ryd(2p) 0.000253322 - 2.792663503
439 H25 Val(1S) 0.796697933 - 0.000190488
440 H25 Ryd(2S) 0.001184276 - 0.838598095
441 H25 Ryd(3S) 0.000160050 - 2.051858582
442 H25 Ryd(2p) 0.000137070 - 2.138461806
443 H25 Ryd(2p) 0.000263271 - 2.754585941
444 H25 Ryd(2p) 0.000138668 - 2.186824622

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.35%)p2.52(71.59%)d0.00(0.06%) 0.994163112 - -0.143158314
2 BD(1)C2(C1) 2s(28.26%)p2.54(71.65%)d0.00(0.08%) 0.986766635 - -0.135796541
3 BD(1)C1(C9) 1s(26.20%)p2.81(73.66%)d0.01(0.14%) 1.044499795 - -0.151656796
4 BD(1)C9(C1) 9s(35.67%)p1.80(64.29%)d0.00(0.04%) 0.996713269 - -0.141111960
5 BD(1)C1(H24) 1s(22.39%)p3.46(77.52%)d0.00(0.10%) 1.215288849 - -0.166658082
6 BD(1)H24(C1) 24s(99.98%)p0.00(0.02%) 0.761184165 - 0.021228980
7 BD(1)C1(H25) 1s(23.10%)p3.32(76.80%)d0.00(0.09%) 1.194212618 - -0.165851565
8 BD(1)H25(C1) 25s(99.97%)p0.00(0.03%) 0.796916208 - 0.002143473
9 BD(1)C2(C3) 2s(25.66%)p2.89(74.16%)d0.01(0.18%) 1.035299221 - -0.148962194
10 BD(1)C3(C2) 3s(39.15%)p1.55(60.81%)d0.00(0.05%) 1.000274460 - -0.145170418
11 BD(1)C2(H7) 2s(22.75%)p3.39(77.14%)d0.00(0.11%) 1.227179010 - -0.161337234
12 BD(1)H7(C2) 7s(99.97%)p0.00(0.03%) 0.746258283 - 0.035353790
13 BD(1)C2(H8) 2s(23.38%)p3.27(76.54%)d0.00(0.08%) 1.217173934 - -0.155738444
14 BD(1)H8(C2) 8s(99.97%)p0.00(0.03%) 0.770392192 - 0.032581416
15 BD(1)C3(O4) 3s(26.63%)p2.75(73.25%)d0.00(0.12%) 0.699225566 - -0.092134759
16 BD(1)O4(C3) 4s(33.28%)p2.00(66.40%)d0.01(0.32%) 1.401452531 - -0.530221321
17 BD(1)C3(O6) 3s(34.09%)p1.93(65.80%)d0.00(0.11%) 0.707028049 - 0.013187298
18 BD(1)O6(C3) 6s(41.21%)p1.41(58.26%)d0.01(0.53%) 1.312081831 - -0.511228719
19 BD(2)C3(O6) 3s(0.16%)p99.99(99.66%)d1.12(0.18%) 0.739560620 - -0.140206281
20 BD(2)O6(C3) 6s(0.18%)p99.99(99.40%)d2.30(0.42%) 1.453325173 - -0.270358713
21 BD(1)O4(H5) 4s(21.47%)p3.64(78.18%)d0.02(0.35%) 1.492002612 - -0.482161711
22 BD(1)H5(O4) 5s(99.96%)p0.00(0.04%) 0.505707278 - 0.086839208
23 BD(1)C9(N10) 9s(31.50%)p2.17(68.40%)d0.00(0.10%) 0.779768880 - -0.046301342
24 BD(1)N10(C9) 10s(36.92%)p1.71(62.95%)d0.00(0.13%) 1.285451432 - -0.365840163
25 BD(1)C9(O23) 9s(32.39%)p2.08(67.52%)d0.00(0.09%) 0.713828227 - 0.001155348
26 BD(1)O23(C9) 23s(40.59%)p1.45(58.91%)d0.01(0.50%) 1.298168622 - -0.484937748
27 BD(2)C9(O23) 9s(0.44%)p99.99(99.41%)d0.35(0.15%) 0.785064358 - -0.128754714
28 BD(2)O23(C9) 23s(0.63%)p99.99(99.00%)d0.59(0.37%) 1.481391849 - -0.260034629
29 BD(1)N10(C11) 10s(37.26%)p1.68(62.65%)d0.00(0.09%) 1.246702868 - -0.352944576
30 BD(1)C11(N10) 11s(26.66%)p2.75(73.26%)d0.00(0.09%) 0.772371008 - -0.063948371
31 BD(1)N10(H22) 10s(25.63%)p2.90(74.26%)d0.00(0.11%) 1.390204119 - -0.356824768
32 BD(1)H22(N10) 22s(99.95%)p0.00(0.05%) 0.608612512 - 0.053253465
33 BD(1)C11(C12) 11s(37.36%)p1.68(62.59%)d0.00(0.05%) 1.029100020 - -0.094187344
34 BD(1)C12(C11) 12s(33.93%)p1.94(65.93%)d0.00(0.14%) 0.965581110 - -0.057615950
35 BD(2)C11(C12) 11s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.009718655 - -0.127406861
36 BD(2)C12(C11) 12s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.008581342 - -0.111749144
37 BD(1)C11(C16) 11s(35.80%)p1.79(64.13%)d0.00(0.06%) 1.020231010 - -0.090740454
38 BD(1)C16(C11) 16s(34.94%)p1.86(64.93%)d0.00(0.14%) 0.973475438 - -0.072241651
39 BD(1)C12(C13) 12s(36.04%)p1.77(63.86%)d0.00(0.10%) 1.003401635 - -0.063795343
40 BD(1)C13(C12) 13s(35.66%)p1.80(64.22%)d0.00(0.12%) 0.987934049 - -0.061148497
41 BD(1)C12(H21) 12s(29.91%)p2.34(70.04%)d0.00(0.05%) 1.240352709 - -0.135358480
42 BD(1)H21(C12) 21s(99.96%)p0.00(0.04%) 0.750684548 - 0.081397306
43 BD(1)C13(C14) 13s(36.04%)p1.77(63.85%)d0.00(0.11%) 0.998020572 - -0.065201883
44 BD(1)C14(C13) 14s(35.69%)p1.80(64.19%)d0.00(0.12%) 0.997657815 - -0.063933064
45 BD(2)C13(C14) 13s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.983720325 - -0.112660224
46 BD(2)C14(C13) 14s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.017731340 - -0.114056562
47 BD(1)C13(H20) 13s(28.17%)p2.55(71.78%)d0.00(0.04%) 1.200576907 - -0.131520445
48 BD(1)H20(C13) 20s(99.96%)p0.00(0.04%) 0.791761650 - 0.049220626
49 BD(1)C14(C15) 14s(35.43%)p1.82(64.45%)d0.00(0.12%) 0.992272033 - -0.064057073
50 BD(1)C15(C14) 15s(35.99%)p1.78(63.90%)d0.00(0.11%) 1.002208955 - -0.069647440
51 BD(1)C14(H19) 14s(28.75%)p2.48(71.20%)d0.00(0.04%) 1.201352070 - -0.133740371
52 BD(1)H19(C14) 19s(99.96%)p0.00(0.04%) 0.792149915 - 0.047596339
53 BD(1)C15(C16) 15s(35.55%)p1.81(64.33%)d0.00(0.12%) 0.983353398 - -0.064842349
54 BD(1)C16(C15) 16s(36.84%)p1.71(63.05%)d0.00(0.10%) 1.007455381 - -0.075945839
55 BD(2)C15(C16) 15s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992395696 - -0.116872734
56 BD(2)C16(C15) 16s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.049002199 - -0.125928488
57 BD(1)C15(H18) 15s(28.33%)p2.53(71.62%)d0.00(0.04%) 1.200447561 - -0.137408003
58 BD(1)H18(C15) 18s(99.96%)p0.00(0.04%) 0.791924130 - 0.042747170
59 BD(1)C16(H17) 16s(28.07%)p2.56(71.89%)d0.00(0.05%) 1.191712874 - -0.146761907
60 BD(1)H17(C16) 17s(99.96%)p0.00(0.04%) 0.800252382 - 0.023488387
61 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999194357 - -10.067164487
62 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999163010 - -10.058575426
63 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999438916 - -10.202548200
64 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999747287 - -18.971172005
65 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999727878 - -18.855257902
66 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999385375 - -10.170120692
67 CR(1)N10 s(100.00%)p0.00(0.00%) 1.999250878 - -14.198455286
68 CR(1)C11 s(100.00%) 1.998962966 - -10.091770930
69 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999045371 - -10.027963334
70 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999164996 - -10.034803826
71 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999143754 - -10.031248431
72 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999158525 - -10.037665925
73 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999063083 - -10.039633355
74 CR(1)O23 s(100.00%)p0.00(0.00%) 1.999742589 - -18.843909584
75 LP(1)O4 s(45.17%)p1.21(54.70%)d0.00(0.13%) 1.979135654 - -0.646714180
76 LP(2)O4 s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.832429594 - -0.354399857
77 LP(1)O6 s(58.59%)p0.71(41.31%)d0.00(0.10%) 1.978692740 - -0.712735954
78 LP(2)O6 s(0.03%)p99.99(99.64%)d12.79(0.33%) 1.854156461 - -0.281591797
79 LP(1)N10 s(0.02%)p99.99(99.96%)d0.80(0.02%) 1.668263759 - -0.280840976
80 LP(1)O23 s(58.73%)p0.70(41.17%)d0.00(0.10%) 1.977963280 - -0.697786084
81 LP(2)O23 s(0.00%)p1.00(99.70%)d0.00(0.29%) 1.866002465 - -0.268055584
82 RY*(1)C1 s(0.45%)p99.99(94.14%)d11.93(5.41%) 0.003098153 - 0.851022466
83 RY*(2)C1 s(2.71%)p33.97(91.97%)d1.97(5.32%) 0.002233635 - 0.747541151
84 RY*(3)C1 s(4.49%)p18.65(83.67%)d2.64(11.85%) 0.001623152 - 0.735682635
85 RY*(4)C1 s(56.63%)p0.25(14.15%)d0.52(29.21%) 0.000981535 - 1.165840616
86 RY*(5)C1 s(0.82%)p30.24(24.72%)d91.06(74.46%) 0.000422175 - 1.209663581
87 RY*(6)C1 s(36.69%)p1.21(44.44%)d0.51(18.87%) 0.000356444 - 1.371669951
88 RY*(7)C1 s(17.38%)p0.87(15.18%)d3.88(67.44%) 0.000248076 - 1.801343288
89 RY*(8)C1 s(12.41%)p2.79(34.58%)d4.27(53.02%) 0.000186395 - 2.616140673
90 RY*(9)C1 s(0.58%)p48.99(28.37%)d99.99(71.05%) 0.000157056 - 2.177284587
91 RY*(10)C1 s(6.44%)p5.43(34.96%)d9.10(58.61%) 0.000135725 - 1.086845184
92 RY*(11)C1 s(9.42%)p5.98(56.37%)d3.63(34.20%) 0.000089698 - 2.172024084
93 RY*(12)C1 s(1.77%)p21.64(38.23%)d33.97(60.00%) 0.000071063 - 2.310094145
94 RY*(13)C1 s(1.61%)p29.61(47.55%)d31.66(50.84%) 0.000040826 - 1.414868785
95 RY*(14)C1 s(4.08%)p10.62(43.36%)d12.87(52.56%) 0.000028953 - 2.092835508
96 RY*(15)C1 s(28.24%)p2.08(58.85%)d0.46(12.91%) 0.000021116 - 1.273275178
97 RY*(16)C1 s(0.74%)p17.38(12.92%)d99.99(86.33%) 0.000013429 - 3.132715331
98 RY*(17)C1 s(3.15%)p16.71(52.59%)d14.07(44.27%) 0.000020785 - 1.698757158
99 RY*(18)C1 s(2.42%)p5.34(12.90%)d35.06(84.68%) 0.000004877 - 3.085735223
100 RY*(19)C1 s(4.50%)p13.52(60.86%)d7.69(34.64%) 0.000003988 - 2.783376670
101 RY*(20)C1 s(95.99%)p0.02(2.35%)d0.02(1.66%) 0.000000261 - 22.429903446
102 RY*(21)C1 s(2.16%)p15.63(33.73%)d29.71(64.11%) 0.000006389 - 2.978974469
103 RY*(22)C1 s(7.29%)p2.00(14.56%)d10.72(78.15%) 0.000005770 - 2.975063530
104 RY*(1)C2 s(0.10%)p99.99(95.80%)d39.46(4.09%) 0.004967723 - 0.829826632
105 RY*(2)C2 s(3.68%)p25.55(93.97%)d0.64(2.35%) 0.003443668 - 0.793842153
106 RY*(3)C2 s(53.56%)p0.36(19.24%)d0.51(27.20%) 0.001589838 - 1.275998307
107 RY*(4)C2 s(30.89%)p1.51(46.58%)d0.73(22.53%) 0.000997540 - 1.121113605
108 RY*(5)C2 s(0.12%)p99.99(26.67%)d99.99(73.21%) 0.000618992 - 1.189541818
109 RY*(6)C2 s(8.77%)p6.81(59.73%)d3.59(31.50%) 0.000397320 - 1.262990003
110 RY*(7)C2 s(21.89%)p1.06(23.20%)d2.51(54.91%) 0.000330252 - 1.282032452
111 RY*(8)C2 s(1.18%)p17.92(21.15%)d65.83(77.67%) 0.000199543 - 1.376524755
112 RY*(9)C2 s(7.13%)p8.51(60.65%)d4.52(32.22%) 0.000180790 - 2.950592164
113 RY*(10)C2 s(2.14%)p14.99(32.00%)d30.85(65.87%) 0.000129923 - 2.392517561
114 RY*(11)C2 s(17.40%)p2.23(38.73%)d2.52(43.88%) 0.000084302 - 1.137611019
115 RY*(12)C2 s(9.32%)p1.47(13.65%)d8.26(77.03%) 0.000055213 - 1.858223700
116 RY*(13)C2 s(5.58%)p11.75(65.60%)d5.16(28.82%) 0.000062515 - 2.443572889
117 RY*(14)C2 s(1.48%)p31.18(46.02%)d35.58(52.50%) 0.000031790 - 1.104376031
118 RY*(15)C2 s(2.51%)p15.66(39.36%)d23.13(58.13%) 0.000027181 - 2.544618809
119 RY*(16)C2 s(3.62%)p19.54(70.72%)d7.09(25.66%) 0.000004241 - 3.057504188
120 RY*(17)C2 s(28.02%)p2.20(61.53%)d0.37(10.45%) 0.000010048 - 1.460014424
121 RY*(18)C2 s(0.05%)p99.99(13.41%)d99.99(86.53%) 0.000002686 - 2.967769485
122 RY*(19)C2 s(98.38%)p0.01(1.28%)d0.00(0.34%) 0.000000535 - 22.765019689
123 RY*(20)C2 s(2.81%)p4.48(12.58%)d30.12(84.61%) 0.000004856 - 3.061735280
124 RY*(21)C2 s(1.06%)p45.28(48.19%)d47.68(50.75%) 0.000007857 - 1.442875412
125 RY*(22)C2 s(0.26%)p40.49(10.44%)d99.99(89.30%) 0.000003815 - 3.579676646
126 RY*(1)C3 s(6.30%)p14.83(93.48%)d0.04(0.22%) 0.017707296 - 1.102371327
127 RY*(2)C3 s(13.55%)p4.94(66.92%)d1.44(19.54%) 0.007771629 - 1.416794684
128 RY*(3)C3 s(21.97%)p1.49(32.74%)d2.06(45.29%) 0.002470228 - 1.779967910
129 RY*(4)C3 s(3.82%)p2.29(8.72%)d22.92(87.46%) 0.002108652 - 2.476232975
130 RY*(5)C3 s(2.62%)p21.56(56.53%)d15.58(40.85%) 0.001543048 - 1.546552508
131 RY*(6)C3 s(0.16%)p99.99(31.54%)d99.99(68.31%) 0.001053969 - 2.254733350
132 RY*(7)C3 s(42.05%)p1.35(56.83%)d0.03(1.13%) 0.000533928 - 0.712434680
133 RY*(8)C3 s(17.06%)p2.38(40.68%)d2.48(42.26%) 0.000201891 - 1.780294722
134 RY*(9)C3 s(34.77%)p1.04(36.25%)d0.83(28.97%) 0.000143375 - 7.642231438
135 RY*(10)C3 s(23.77%)p1.62(38.45%)d1.59(37.77%) 0.000068045 - 1.757985958
136 RY*(11)C3 s(30.24%)p1.28(38.82%)d1.02(30.94%) 0.000017398 - 4.371549164
137 RY*(12)C3 s(10.61%)p3.62(38.46%)d4.80(50.93%) 0.000019708 - 4.121178221
138 RY*(13)C3 s(14.64%)p3.38(49.51%)d2.45(35.85%) 0.000024877 - 3.248406419
139 RY*(14)C3 s(10.09%)p1.45(14.59%)d7.47(75.33%) 0.000002750 - 2.702581072
140 RY*(15)C3 s(2.46%)p38.20(93.89%)d1.49(3.65%) 0.000001228 - 2.342826126
141 RY*(16)C3 s(0.19%)p22.28(4.17%)d99.99(95.64%) 0.000002640 - 3.016251102
142 RY*(17)C3 s(36.84%)p0.09(3.31%)d1.63(59.86%) 0.000001312 - 8.871720379
143 RY*(18)C3 s(1.59%)p1.43(2.27%)d60.58(96.14%) 0.000002203 - 2.827327548
144 RY*(19)C3 s(20.96%)p3.50(73.43%)d0.27(5.62%) 0.000002284 - 1.383118394
145 RY*(20)C3 s(1.61%)p8.33(13.41%)d52.79(84.98%) 0.000002353 - 2.925813999
146 RY*(21)C3 s(3.65%)p24.17(88.15%)d2.25(8.20%) 0.000002527 - 3.056204988
147 RY*(22)C3 s(1.04%)p17.66(18.34%)d77.62(80.62%) 0.000001315 - 3.215818462
148 RY*(1)O4 s(8.72%)p10.11(88.16%)d0.36(3.12%) 0.002564411 - 0.831751218
149 RY*(2)O4 s(8.81%)p6.77(59.62%)d3.58(31.57%) 0.000931777 - 1.027910469
150 RY*(3)O4 s(6.76%)p10.98(74.22%)d2.82(19.02%) 0.000835468 - 1.018066283
151 RY*(4)O4 s(1.31%)p46.69(61.21%)d28.59(37.48%) 0.000253157 - 1.047400742
152 RY*(5)O4 s(10.83%)p1.96(21.18%)d6.28(67.99%) 0.000167460 - 1.497234490
153 RY*(6)O4 s(21.58%)p1.18(25.57%)d2.45(52.85%) 0.000139680 - 1.532640486
154 RY*(7)O4 s(11.42%)p4.17(47.63%)d3.59(40.95%) 0.000065140 - 2.450847127
155 RY*(8)O4 s(5.39%)p12.87(69.42%)d4.67(25.19%) 0.000042919 - 1.872221292
156 RY*(9)O4 s(2.99%)p27.87(83.44%)d4.53(13.57%) 0.000015712 - 1.158652517
157 RY*(10)O4 s(2.73%)p7.08(19.32%)d28.54(77.95%) 0.000018500 - 2.155152164
158 RY*(11)O4 s(0.01%)p99.99(91.28%)d99.99(8.71%) 0.000000783 - 5.044343096
159 RY*(12)O4 s(1.70%)p53.69(91.11%)d4.24(7.19%) 0.000001962 - 4.747275278
160 RY*(13)O4 s(99.82%)p0.00(0.09%)d0.00(0.08%) 0.000000009 - 49.121797920
161 RY*(14)O4 s(0.13%)p10.90(1.40%)d99.99(98.47%) 0.000000311 - 6.650150940
162 RY*(15)O4 s(0.60%)p99.99(97.73%)d2.76(1.67%) 0.000000251 - 4.856257303
163 RY*(16)O4 s(0.89%)p9.70(8.59%)d99.99(90.52%) 0.000000617 - 6.064036319
164 RY*(17)O4 s(0.10%)p68.97(7.18%)d99.99(92.71%) 0.000000950 - 1.491274571
165 RY*(18)O4 s(0.01%)p99.99(2.43%)d99.99(97.56%) 0.000000244 - 6.576766506
166 RY*(19)O4 s(34.05%)p0.84(28.65%)d1.10(37.29%) 0.000007079 - 1.603010315
167 RY*(20)O4 s(0.45%)p6.38(2.90%)d99.99(96.65%) 0.000000185 - 6.443438294
168 RY*(21)O4 s(80.76%)p0.19(15.21%)d0.05(4.04%) 0.000001996 - 2.028608415
169 RY*(22)O4 s(1.01%)p4.55(4.60%)d93.39(94.39%) 0.000000159 - 6.413975451
170 RY*(1)H5 s(93.08%)p0.07(6.92%) 0.001779825 - 1.409195483
171 RY*(2)H5 s(0.28%)p99.99(99.72%) 0.000620183 - 1.875718783
172 RY*(3)H5 s(78.20%)p0.28(21.80%) 0.000486456 - 1.589059801
173 RY*(4)H5 s(22.52%)p3.44(77.48%) 0.000263857 - 2.084485977
174 RY*(5)H5 s(5.96%)p15.77(94.04%) 0.000014751 - 2.622364362
175 RY*(1)O6 s(19.38%)p4.03(78.01%)d0.13(2.61%) 0.004708748 - 0.933069498
176 RY*(2)O6 s(11.45%)p6.53(74.77%)d1.20(13.77%) 0.000532659 - 1.246040196
177 RY*(3)O6 s(53.61%)p0.45(23.88%)d0.42(22.50%) 0.000469151 - 1.417251825
178 RY*(4)O6 s(11.78%)p5.79(68.22%)d1.70(19.99%) 0.000255663 - 0.920524948
179 RY*(5)O6 s(5.57%)p4.27(23.79%)d12.69(70.64%) 0.000211293 - 1.719589859
180 RY*(6)O6 s(5.94%)p4.29(25.48%)d11.54(68.58%) 0.000126950 - 1.667418506
181 RY*(7)O6 s(11.95%)p3.56(42.57%)d3.81(45.48%) 0.000081362 - 2.079213296
182 RY*(8)O6 s(6.12%)p4.82(29.47%)d10.53(64.41%) 0.000037792 - 2.093123402
183 RY*(9)O6 s(16.29%)p4.83(78.66%)d0.31(5.05%) 0.000014569 - 1.283430915
184 RY*(10)O6 s(2.33%)p23.36(54.51%)d18.49(43.15%) 0.000016028 - 2.271645084
185 RY*(11)O6 s(4.08%)p20.14(82.24%)d3.35(13.68%) 0.000001100 - 4.362679553
186 RY*(12)O6 s(0.29%)p99.99(93.63%)d20.93(6.08%) 0.000000299 - 4.610038171
187 RY*(13)O6 s(3.38%)p2.80(9.47%)d25.77(87.15%) 0.000001540 - 1.604518760
188 RY*(14)O6 s(0.49%)p5.55(2.71%)d99.99(96.80%) 0.000000261 - 6.553658437
189 RY*(15)O6 s(99.78%)p0.00(0.18%)d0.00(0.04%) 0.000000011 - 49.469583792
190 RY*(16)O6 s(0.47%)p2.99(1.41%)d99.99(98.11%) 0.000000282 - 6.698257543
191 RY*(17)O6 s(11.45%)p6.52(74.71%)d1.21(13.85%) 0.000001379 - 1.084178294
192 RY*(18)O6 s(1.13%)p2.67(3.01%)d84.95(95.86%) 0.000000200 - 6.428976468
193 RY*(19)O6 s(0.06%)p99.99(99.35%)d10.24(0.59%) 0.000000305 - 4.958489347
194 RY*(20)O6 s(0.02%)p99.99(2.26%)d99.99(97.72%) 0.000000236 - 6.570997022
195 RY*(21)O6 s(33.04%)p0.83(27.53%)d1.19(39.43%) 0.000005349 - 1.481841869
196 RY*(22)O6 s(1.39%)p3.96(5.49%)d67.14(93.12%) 0.000000853 - 6.037693022
197 RY*(1)H7 s(99.14%)p0.01(0.86%) 0.001396580 - 0.899110319
198 RY*(2)H7 s(1.12%)p87.99(98.88%) 0.000165791 - 2.151852783
199 RY*(3)H7 s(64.02%)p0.56(35.98%) 0.000149294 - 2.055443883
200 RY*(4)H7 s(30.97%)p2.23(69.03%) 0.000084399 - 2.223501795
201 RY*(5)H7 s(4.77%)p19.97(95.23%) 0.000036010 - 2.661712208
202 RY*(1)H8 s(96.89%)p0.03(3.11%) 0.000966711 - 0.918022527
203 RY*(2)H8 s(50.61%)p0.98(49.39%) 0.000189310 - 2.039503421
204 RY*(3)H8 s(0.70%)p99.99(99.30%) 0.000126453 - 2.171055062
205 RY*(4)H8 s(48.19%)p1.08(51.81%) 0.000078136 - 2.172612963
206 RY*(5)H8 s(3.63%)p26.52(96.37%) 0.000036973 - 2.730689715
207 RY*(1)C9 s(13.53%)p6.37(86.19%)d0.02(0.28%) 0.015893313 - 1.065541382
208 RY*(2)C9 s(1.92%)p46.37(88.95%)d4.76(9.13%) 0.006039009 - 1.477409325
209 RY*(3)C9 s(0.27%)p98.25(27.02%)d99.99(72.71%) 0.003039026 - 2.056114511
210 RY*(4)C9 s(11.10%)p2.17(24.12%)d5.84(64.78%) 0.002140104 - 2.442346861
211 RY*(5)C9 s(11.35%)p4.25(48.24%)d3.56(40.41%) 0.001432477 - 1.494511244
212 RY*(6)C9 s(35.68%)p0.86(30.72%)d0.94(33.60%) 0.000996573 - 1.481433876
213 RY*(7)C9 s(22.32%)p1.02(22.85%)d2.46(54.83%) 0.000396439 - 2.278115955
214 RY*(8)C9 s(9.97%)p4.32(43.08%)d4.71(46.94%) 0.000188319 - 1.602637726
215 RY*(9)C9 s(13.03%)p3.25(42.39%)d3.42(44.58%) 0.000140821 - 1.506175558
216 RY*(10)C9 s(20.09%)p2.81(56.53%)d1.16(23.38%) 0.000096027 - 5.834227145
217 RY*(11)C9 s(1.71%)p43.03(73.37%)d14.62(24.92%) 0.000073797 - 2.015774912
218 RY*(12)C9 s(25.19%)p1.79(45.12%)d1.18(29.69%) 0.000050652 - 7.661761310
219 RY*(13)C9 s(11.23%)p4.74(53.29%)d3.16(35.48%) 0.000029239 - 3.432342362
220 RY*(14)C9 s(55.86%)p0.62(34.51%)d0.17(9.64%) 0.000021847 - 2.296361115
221 RY*(15)C9 s(9.54%)p8.47(80.81%)d1.01(9.65%) 0.000005217 - 3.264876287
222 RY*(16)C9 s(1.78%)p3.04(5.40%)d52.27(92.83%) 0.000005476 - 3.191119831
223 RY*(17)C9 s(0.18%)p99.99(94.07%)d32.39(5.75%) 0.000003645 - 2.834565919
224 RY*(18)C9 s(1.07%)p1.18(1.26%)d91.27(97.67%) 0.000003805 - 2.790708731
225 RY*(19)C9 s(26.21%)p0.08(2.09%)d2.74(71.71%) 0.000003974 - 7.526448483
226 RY*(20)C9 s(2.62%)p3.63(9.52%)d33.48(87.85%) 0.000003086 - 3.512806943
227 RY*(21)C9 s(3.63%)p2.82(10.22%)d23.77(86.15%) 0.000009260 - 3.388536698
228 RY*(22)C9 s(21.73%)p0.95(20.62%)d2.65(57.65%) 0.000008199 - 3.200294756
229 RY*(1)N10 s(2.89%)p32.17(93.03%)d1.41(4.08%) 0.005616113 - 0.964030007
230 RY*(2)N10 s(0.08%)p99.99(87.10%)d99.99(12.82%) 0.003373233 - 0.736161185
231 RY*(3)N10 s(5.62%)p15.28(85.87%)d1.51(8.51%) 0.002242092 - 0.900469584
232 RY*(4)N10 s(26.08%)p2.57(67.04%)d0.26(6.88%) 0.000931692 - 1.128459926
233 RY*(5)N10 s(5.62%)p8.51(47.79%)d8.30(46.59%) 0.000891879 - 1.633614333
234 RY*(6)N10 s(16.54%)p3.12(51.68%)d1.92(31.78%) 0.000514508 - 1.862100591
235 RY*(7)N10 s(0.72%)p34.49(24.71%)d99.99(74.58%) 0.000441080 - 1.529869696
236 RY*(8)N10 s(3.70%)p3.18(11.79%)d22.82(84.51%) 0.000309775 - 1.623021700
237 RY*(9)N10 s(0.41%)p94.23(38.92%)d99.99(60.67%) 0.000131614 - 1.985616373
238 RY*(10)N10 s(29.66%)p0.47(13.92%)d1.90(56.41%) 0.000115892 - 1.653570996
239 RY*(11)N10 s(15.19%)p1.73(26.25%)d3.86(58.57%) 0.000088780 - 1.638003196
240 RY*(12)N10 s(3.34%)p22.38(74.86%)d6.52(21.80%) 0.000060338 - 4.284908365
241 RY*(13)N10 s(6.99%)p6.10(42.62%)d7.21(50.40%) 0.000026645 - 1.073589053
242 RY*(14)N10 s(16.60%)p3.90(64.72%)d1.13(18.68%) 0.000034699 - 4.176965631
243 RY*(15)N10 s(15.28%)p0.66(10.02%)d4.89(74.70%) 0.000033645 - 3.077870638
244 RY*(16)N10 s(0.86%)p7.67(6.61%)d99.99(92.53%) 0.000011597 - 4.776839145
245 RY*(17)N10 s(49.35%)p0.37(18.13%)d0.66(32.52%) 0.000008825 - 2.096814205
246 RY*(18)N10 s(0.02%)p58.10(1.02%)d99.99(98.96%) 0.000000163 - 4.642090670
247 RY*(19)N10 s(0.88%)p39.21(34.51%)d73.40(64.61%) 0.000009375 - 4.638474271
248 RY*(20)N10 s(98.79%)p0.01(0.64%)d0.01(0.57%) 0.000000180 - 35.003891498
249 RY*(21)N10 s(0.63%)p99.99(98.18%)d1.88(1.19%) 0.000000527 - 3.834417779
250 RY*(22)N10 s(0.90%)p0.87(0.79%)d99.99(98.31%) 0.000000357 - 4.934435581
251 RY*(1)C11 s(0.16%)p99.99(95.76%)d25.77(4.08%) 0.006965550 - 1.375886013
252 RY*(2)C11 s(1.29%)p69.41(89.38%)d7.25(9.33%) 0.004960399 - 1.333101891
253 RY*(3)C11 s(0.06%)p99.99(64.32%)d99.99(35.62%) 0.001945853 - 1.316066837
254 RY*(4)C11 s(41.55%)p0.21(8.66%)d1.20(49.78%) 0.000901407 - 1.817639066
255 RY*(5)C11 s(27.90%)p0.68(19.02%)d1.90(53.08%) 0.000724559 - 2.257503397
256 RY*(6)C11 s(0.56%)p21.94(12.34%)d99.99(87.09%) 0.000651305 - 2.776619194
257 RY*(7)C11 s(0.03%)p24.13(0.67%)d99.99(99.30%) 0.000489156 - 2.810990562
258 RY*(8)C11 s(0.08%)p99.99(32.20%)d99.99(67.72%) 0.000432217 - 1.168846372
259 RY*(9)C11 s(19.29%)p0.67(12.92%)d3.51(67.79%) 0.000206351 - 2.619298754
260 RY*(10)C11 s(15.03%)p0.65(9.77%)d5.00(75.21%) 0.000123536 - 2.346629362
261 RY*(11)C11 s(6.33%)p9.13(57.79%)d5.67(35.88%) 0.000073819 - 2.175437424
262 RY*(12)C11 s(3.04%)p8.78(26.71%)d23.09(70.24%) 0.000079398 - 2.718775751
263 RY*(13)C11 s(48.77%)p0.79(38.61%)d0.26(12.62%) 0.000059282 - 3.220134638
264 RY*(14)C11 s(6.58%)p7.97(52.49%)d6.21(40.92%) 0.000050418 - 2.912188486
265 RY*(15)C11 s(28.50%)p2.04(58.17%)d0.47(13.33%) 0.000025455 - 4.589736898
266 RY*(16)C11 s(1.38%)p66.17(91.22%)d5.37(7.41%) 0.000023392 - 1.058729759
267 RY*(17)C11 s(0.74%)p99.99(75.95%)d31.64(23.31%) 0.000023624 - 2.398307258
268 RY*(18)C11 s(0.32%)p87.45(28.26%)d99.99(71.42%) 0.000003685 - 1.337652363
269 RY*(19)C11 s(0.15%)p99.99(99.44%)d2.69(0.41%) 0.000001485 - 2.786073782
270 RY*(20)C11 s(0.12%)p99.99(17.28%)d99.99(82.60%) 0.000000605 - 2.490638611
271 RY*(21)C11 s(9.94%)p0.30(2.97%)d8.76(87.09%) 0.000002390 - 3.219617211
272 RY*(22)C11 s(88.35%)p0.07(6.10%)d0.06(5.55%) 0.000004520 - 15.167319820
273 RY*(1)C12 s(0.08%)p99.99(89.92%)d99.99(10.01%) 0.005374020 - 1.306329932
274 RY*(2)C12 s(0.01%)p99.99(98.22%)d99.99(1.77%) 0.002594132 - 1.322537420
275 RY*(3)C12 s(0.01%)p99.99(89.33%)d99.99(10.66%) 0.001297394 - 0.398104127
276 RY*(4)C12 s(50.65%)p0.08(4.22%)d0.89(45.13%) 0.000877508 - 1.808466310
277 RY*(5)C12 s(6.66%)p7.13(47.52%)d6.88(45.82%) 0.000393860 - 2.106184688
278 RY*(6)C12 s(0.17%)p67.25(11.55%)d99.99(88.28%) 0.000365533 - 2.577491440
279 RY*(7)C12 s(9.48%)p4.45(42.20%)d5.10(48.32%) 0.000203927 - 1.826498302
280 RY*(8)C12 s(33.71%)p0.23(7.81%)d1.73(58.48%) 0.000151058 - 1.361264583
281 RY*(9)C12 s(0.09%)p99.99(41.52%)d99.99(58.40%) 0.000111325 - 0.829123821
282 RY*(10)C12 s(8.85%)p8.33(73.69%)d1.97(17.46%) 0.000071268 - 3.632254603
283 RY*(11)C12 s(7.51%)p3.14(23.58%)d9.18(68.91%) 0.000062064 - 3.169290244
284 RY*(12)C12 s(10.12%)p2.69(27.28%)d6.18(62.59%) 0.000047910 - 2.880565388
285 RY*(13)C12 s(11.18%)p5.53(61.80%)d2.42(27.02%) 0.000024810 - 3.201487042
286 RY*(14)C12 s(0.19%)p99.99(46.93%)d99.99(52.88%) 0.000022684 - 0.961403769
287 RY*(15)C12 s(21.93%)p2.08(45.57%)d1.48(32.50%) 0.000013787 - 2.694297278
288 RY*(16)C12 s(3.46%)p14.87(51.53%)d12.99(45.01%) 0.000017714 - 2.159257965
289 RY*(17)C12 s(54.82%)p0.17(9.32%)d0.65(35.86%) 0.000014227 - 2.377109077
290 RY*(18)C12 s(0.82%)p4.47(3.68%)d99.99(95.50%) 0.000002212 - 2.861418697
291 RY*(19)C12 s(77.69%)p0.16(12.66%)d0.12(9.65%) 0.000002259 - 16.944106449
292 RY*(20)C12 s(0.02%)p99.99(97.84%)d99.99(2.13%) 0.000000130 - 2.857967782
293 RY*(21)C12 s(1.07%)p12.30(13.18%)d80.01(85.74%) 0.000002148 - 2.369426751
294 RY*(22)C12 s(1.59%)p0.54(0.86%)d61.20(97.55%) 0.000001879 - 3.539298768
295 RY*(1)C13 s(0.24%)p99.99(89.59%)d42.23(10.17%) 0.006331477 - 1.247509957
296 RY*(2)C13 s(0.09%)p99.99(99.44%)d4.98(0.47%) 0.002172095 - 1.334857765
297 RY*(3)C13 s(0.04%)p99.99(74.44%)d99.99(25.52%) 0.000783231 - 0.550549415
298 RY*(4)C13 s(38.82%)p0.53(20.49%)d1.05(40.69%) 0.000696459 - 1.735046398
299 RY*(5)C13 s(10.58%)p2.72(28.81%)d5.73(60.62%) 0.000547032 - 1.971851309
300 RY*(6)C13 s(0.13%)p7.17(0.94%)d99.99(98.92%) 0.000424038 - 2.754183131
301 RY*(7)C13 s(58.37%)p0.25(14.54%)d0.46(27.09%) 0.000166869 - 3.289649193
302 RY*(8)C13 s(31.07%)p0.11(3.40%)d2.11(65.53%) 0.000129002 - 1.816853168
303 RY*(9)C13 s(13.17%)p4.03(53.05%)d2.56(33.78%) 0.000055164 - 1.253378216
304 RY*(10)C13 s(0.05%)p99.99(60.90%)d99.99(39.05%) 0.000040129 - 3.057711250
305 RY*(11)C13 s(3.94%)p11.01(43.43%)d13.34(52.63%) 0.000025804 - 1.961893583
306 RY*(12)C13 s(16.29%)p2.88(46.85%)d2.26(36.85%) 0.000016525 - 2.774235224
307 RY*(13)C13 s(1.82%)p29.57(53.73%)d24.47(44.45%) 0.000003542 - 1.626703499
308 RY*(14)C13 s(94.85%)p0.04(3.43%)d0.02(1.72%) 0.000001737 - 19.345555787
309 RY*(15)C13 s(0.01%)p99.99(99.89%)d7.69(0.10%) 0.000001943 - 0.434886711
310 RY*(16)C13 s(0.01%)p1.00(2.42%)d40.40(97.58%) 0.000010014 - 1.697397959
311 RY*(17)C13 s(0.02%)p99.99(21.32%)d99.99(78.67%) 0.000003792 - 1.195189172
312 RY*(18)C13 s(0.00%)p1.00(1.47%)d67.04(98.53%) 0.000000079 - 2.946955777
313 RY*(19)C13 s(0.00%)p1.00(99.61%)d0.00(0.39%) 0.000003049 - 2.794730490
314 RY*(20)C13 s(17.53%)p0.72(12.55%)d3.99(69.92%) 0.000009450 - 2.841573372
315 RY*(21)C13 s(12.24%)p4.73(57.93%)d2.44(29.82%) 0.000003116 - 2.098164502
316 RY*(22)C13 s(0.85%)p14.06(11.95%)d99.99(87.20%) 0.000000788 - 3.459759946
317 RY*(1)C14 s(1.12%)p80.09(89.84%)d8.05(9.04%) 0.006373353 - 1.288893498
318 RY*(2)C14 s(0.02%)p99.99(99.34%)d36.70(0.64%) 0.002213209 - 1.342101724
319 RY*(3)C14 s(0.01%)p99.99(82.19%)d99.99(17.80%) 0.001217981 - 0.427266228
320 RY*(4)C14 s(13.69%)p2.73(37.40%)d3.57(48.91%) 0.000710586 - 1.467728316
321 RY*(5)C14 s(34.05%)p0.44(14.99%)d1.50(50.96%) 0.000659973 - 1.714449442
322 RY*(6)C14 s(0.01%)p1.00(0.18%)d99.99(99.81%) 0.000345058 - 3.075566523
323 RY*(7)C14 s(55.87%)p0.22(12.25%)d0.57(31.88%) 0.000184083 - 2.078466496
324 RY*(8)C14 s(30.39%)p0.11(3.21%)d2.18(66.40%) 0.000112465 - 1.477231700
325 RY*(9)C14 s(13.74%)p5.45(74.88%)d0.83(11.38%) 0.000046290 - 3.089995245
326 RY*(10)C14 s(0.64%)p99.99(83.18%)d25.30(16.18%) 0.000046797 - 2.795367124
327 RY*(11)C14 s(0.04%)p99.99(14.90%)d99.99(85.06%) 0.000023846 - 2.805069381
328 RY*(12)C14 s(24.01%)p1.01(24.17%)d2.16(51.82%) 0.000027806 - 2.232489201
329 RY*(13)C14 s(3.26%)p14.99(48.94%)d14.64(47.79%) 0.000001133 - 2.042606309
330 RY*(14)C14 s(86.47%)p0.14(12.53%)d0.01(1.00%) 0.000000984 - 18.569012186
331 RY*(15)C14 s(0.01%)p1.00(15.61%)d5.41(84.38%) 0.000002274 - 1.297865322
332 RY*(16)C14 s(0.00%)p1.00(1.93%)d50.77(98.07%) 0.000000610 - 2.937665535
333 RY*(17)C14 s(4.49%)p15.76(70.83%)d5.49(24.67%) 0.000002870 - 2.584819375
334 RY*(18)C14 s(0.00%)p1.00(0.22%)d99.99(99.78%) 0.000000727 - 1.381369223
335 RY*(19)C14 s(30.87%)p0.39(12.06%)d1.85(57.07%) 0.000003194 - 2.699443706
336 RY*(20)C14 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000976 - 0.407559212
337 RY*(21)C14 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000396 - 2.803840214
338 RY*(22)C14 s(1.43%)p1.09(1.55%)d68.08(97.02%) 0.000000747 - 3.461158730
339 RY*(1)C15 s(0.25%)p99.99(89.99%)d38.82(9.76%) 0.006464928 - 1.245909016
340 RY*(2)C15 s(0.36%)p99.99(99.37%)d0.76(0.27%) 0.002239627 - 1.279449034
341 RY*(3)C15 s(0.00%)p1.00(74.09%)d0.35(25.91%) 0.000841900 - 0.456591264
342 RY*(4)C15 s(50.73%)p0.16(8.31%)d0.81(40.95%) 0.000650628 - 1.848138089
343 RY*(5)C15 s(3.57%)p10.61(37.93%)d16.37(58.50%) 0.000516724 - 1.823386516
344 RY*(6)C15 s(0.26%)p4.54(1.16%)d99.99(98.59%) 0.000452245 - 2.812308066
345 RY*(7)C15 s(41.28%)p0.39(16.28%)d1.03(42.45%) 0.000167789 - 2.761362192
346 RY*(8)C15 s(19.71%)p0.42(8.34%)d3.65(71.95%) 0.000113185 - 2.302139013
347 RY*(9)C15 s(42.03%)p0.60(25.31%)d0.78(32.66%) 0.000058988 - 1.260153497
348 RY*(10)C15 s(0.08%)p99.99(25.39%)d99.99(74.53%) 0.000064769 - 1.206555967
349 RY*(11)C15 s(2.84%)p31.57(89.56%)d2.68(7.61%) 0.000034754 - 2.074464206
350 RY*(12)C15 s(1.62%)p17.82(28.89%)d42.88(69.49%) 0.000037781 - 2.783279532
351 RY*(13)C15 s(28.15%)p0.35(9.92%)d2.20(61.93%) 0.000007351 - 2.698556214
352 RY*(14)C15 s(1.10%)p47.49(52.44%)d42.07(46.46%) 0.000013989 - 2.074354628
353 RY*(15)C15 s(2.04%)p27.97(57.04%)d20.07(40.92%) 0.000002287 - 1.508461083
354 RY*(16)C15 s(8.00%)p8.82(70.55%)d2.68(21.44%) 0.000010453 - 2.851188596
355 RY*(17)C15 s(0.00%)p1.00(9.90%)d9.10(90.09%) 0.000000646 - 1.910369698
356 RY*(18)C15 s(0.02%)p99.99(2.06%)d99.99(97.93%) 0.000000016 - 2.619361831
357 RY*(19)C15 s(0.01%)p1.00(88.12%)d0.13(11.87%) 0.000002897 - 0.537979697
358 RY*(20)C15 s(96.59%)p0.02(2.33%)d0.01(1.08%) 0.000001070 - 19.699057102
359 RY*(21)C15 s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.000000261 - 2.802900728
360 RY*(22)C15 s(1.49%)p2.31(3.43%)d63.83(95.08%) 0.000000641 - 3.393734976
361 RY*(1)C16 s(0.05%)p99.99(90.06%)d99.99(9.90%) 0.005646961 - 1.299643808
362 RY*(2)C16 s(0.30%)p99.99(97.77%)d6.51(1.94%) 0.002154061 - 1.228874644
363 RY*(3)C16 s(50.94%)p0.13(6.80%)d0.83(42.26%) 0.000959554 - 1.822011934
364 RY*(4)C16 s(0.01%)p99.99(79.18%)d99.99(20.80%) 0.000968501 - 0.467878962
365 RY*(5)C16 s(0.01%)p1.00(9.13%)d9.96(90.86%) 0.000437877 - 2.437020399
366 RY*(6)C16 s(7.94%)p6.02(47.83%)d5.57(44.23%) 0.000410934 - 1.807513107
367 RY*(7)C16 s(31.54%)p0.45(14.12%)d1.72(54.33%) 0.000192270 - 1.892842437
368 RY*(8)C16 s(28.43%)p0.68(19.31%)d1.84(52.26%) 0.000123017 - 2.079948200
369 RY*(9)C16 s(0.09%)p99.99(26.13%)d99.99(73.78%) 0.000089000 - 1.310343707
370 RY*(10)C16 s(2.16%)p25.06(54.05%)d20.31(43.79%) 0.000080829 - 1.921767169
371 RY*(11)C16 s(26.62%)p2.38(63.36%)d0.38(10.02%) 0.000057080 - 3.301301902
372 RY*(12)C16 s(29.03%)p0.96(27.75%)d1.49(43.22%) 0.000043044 - 2.793637703
373 RY*(13)C16 s(2.13%)p13.00(27.67%)d32.98(70.20%) 0.000024984 - 1.762230731
374 RY*(14)C16 s(3.78%)p13.05(49.36%)d12.39(46.86%) 0.000008970 - 2.203652539
375 RY*(15)C16 s(0.60%)p99.99(76.96%)d37.72(22.45%) 0.000015951 - 0.819118850
376 RY*(16)C16 s(86.10%)p0.14(11.90%)d0.02(2.00%) 0.000003573 - 18.865972280
377 RY*(17)C16 s(0.01%)p1.00(10.26%)d8.74(89.73%) 0.000001822 - 1.703544337
378 RY*(18)C16 s(8.19%)p8.90(72.91%)d2.31(18.90%) 0.000011182 - 2.944511659
379 RY*(19)C16 s(0.01%)p1.00(97.02%)d0.03(2.97%) 0.000000189 - 2.732024323
380 RY*(20)C16 s(0.02%)p99.99(1.98%)d99.99(98.00%) 0.000001048 - 2.972201966
381 RY*(21)C16 s(22.00%)p0.71(15.68%)d2.83(62.32%) 0.000009405 - 2.686607489
382 RY*(22)C16 s(0.20%)p4.66(0.93%)d99.99(98.87%) 0.000002282 - 3.555560326
383 RY*(1)H17 s(99.87%)p0.00(0.13%) 0.000670412 - 1.377647508
384 RY*(2)H17 s(0.80%)p99.99(99.20%) 0.000216885 - 1.931784673
385 RY*(3)H17 s(88.45%)p0.13(11.55%) 0.000143324 - 1.954002274
386 RY*(4)H17 s(10.29%)p8.72(89.71%) 0.000051339 - 2.577281078
387 RY*(5)H17 s(0.62%)p99.99(99.38%) 0.000036671 - 2.620500171
388 RY*(1)H18 s(98.49%)p0.02(1.51%) 0.000521990 - 1.131465116
389 RY*(2)H18 s(0.00%)p1.00(100.00%) 0.000201203 - 1.911198965
390 RY*(3)H18 s(94.48%)p0.06(5.52%) 0.000157313 - 2.136127626
391 RY*(4)H18 s(4.82%)p19.74(95.18%) 0.000042577 - 2.627647669
392 RY*(5)H18 s(2.25%)p43.47(97.75%) 0.000043812 - 2.602155533
393 RY*(1)H19 s(97.57%)p0.02(2.43%) 0.000490474 - 1.163353647
394 RY*(2)H19 s(0.00%)p1.00(100.00%) 0.000211865 - 1.918570521
395 RY*(3)H19 s(95.86%)p0.04(4.14%) 0.000155788 - 2.119628754
396 RY*(4)H19 s(0.00%)p1.00(100.00%) 0.000047777 - 2.548479386
397 RY*(5)H19 s(6.61%)p14.13(93.39%) 0.000032371 - 2.658182516
398 RY*(1)H20 s(98.49%)p0.02(1.51%) 0.000510995 - 1.165080637
399 RY*(2)H20 s(0.01%)p99.99(99.99%) 0.000197765 - 1.913237585
400 RY*(3)H20 s(94.84%)p0.05(5.16%) 0.000158310 - 2.147957150
401 RY*(4)H20 s(0.06%)p99.99(99.94%) 0.000049033 - 2.577740556
402 RY*(5)H20 s(6.63%)p14.08(93.37%) 0.000035859 - 2.680078801
403 RY*(1)H21 s(99.75%)p0.00(0.25%) 0.000926402 - 1.586957913
404 RY*(2)H21 s(0.01%)p1.00(99.99%) 0.000182706 - 1.978775442
405 RY*(3)H21 s(81.86%)p0.22(18.14%) 0.000164184 - 1.989414444
406 RY*(4)H21 s(12.35%)p7.10(87.65%) 0.000056676 - 2.517348161
407 RY*(5)H21 s(6.08%)p15.45(93.92%) 0.000036711 - 2.622339702
408 RY*(1)H22 s(98.87%)p0.01(1.13%) 0.001170908 - 0.943615910
409 RY*(2)H22 s(0.06%)p99.99(99.94%) 0.000666762 - 1.905022116
410 RY*(3)H22 s(92.16%)p0.09(7.84%) 0.000261113 - 2.121293269
411 RY*(4)H22 s(5.31%)p17.82(94.69%) 0.000121789 - 2.553612535
412 RY*(5)H22 s(3.63%)p26.51(96.37%) 0.000034421 - 2.885171678
413 RY*(1)O23 s(0.09%)p99.99(97.51%)d27.47(2.41%) 0.002203926 - 0.946158696
414 RY*(2)O23 s(0.11%)p99.99(96.98%)d25.87(2.91%) 0.001805311 - 0.739936215
415 RY*(3)O23 s(58.28%)p0.70(40.72%)d0.02(1.01%) 0.000430006 - 1.284510565
416 RY*(4)O23 s(30.34%)p1.97(59.79%)d0.33(9.87%) 0.000293727 - 1.508842738
417 RY*(5)O23 s(3.98%)p3.17(12.64%)d20.93(83.38%) 0.000141231 - 2.108487828
418 RY*(6)O23 s(2.08%)p25.51(53.16%)d21.48(44.76%) 0.000116594 - 1.522323462
419 RY*(7)O23 s(1.40%)p53.88(75.29%)d16.69(23.31%) 0.000096351 - 1.666647836
420 RY*(8)O23 s(2.73%)p3.27(8.93%)d32.37(88.35%) 0.000062272 - 1.786288613
421 RY*(9)O23 s(14.57%)p3.30(48.13%)d2.56(37.30%) 0.000056997 - 2.839414140
422 RY*(10)O23 s(8.48%)p10.11(85.71%)d0.68(5.81%) 0.000034416 - 1.234301243
423 RY*(11)O23 s(69.11%)p0.35(24.49%)d0.09(6.40%) 0.000020190 - 1.517583524
424 RY*(12)O23 s(3.11%)p9.98(30.99%)d21.21(65.90%) 0.000021169 - 3.280386780
425 RY*(13)O23 s(0.67%)p90.20(60.62%)d57.60(38.71%) 0.000003347 - 3.121473089
426 RY*(14)O23 s(1.17%)p3.33(3.89%)d81.37(94.95%) 0.000000823 - 5.948817388
427 RY*(15)O23 s(99.79%)p0.00(0.16%)d0.00(0.05%) 0.000000047 - 49.426110679
428 RY*(16)O23 s(0.00%)p1.00(0.03%)d99.99(99.96%) 0.000000044 - 6.612977529
429 RY*(17)O23 s(0.16%)p10.09(1.62%)d99.99(98.22%) 0.000002600 - 1.617558619
430 RY*(18)O23 s(0.24%)p11.43(2.80%)d99.99(96.96%) 0.000002549 - 6.524259786
431 RY*(19)O23 s(0.88%)p99.99(97.61%)d1.71(1.51%) 0.000002950 - 4.993572104
432 RY*(20)O23 s(2.72%)p0.12(0.32%)d35.71(96.96%) 0.000001201 - 6.721571921
433 RY*(21)O23 s(0.04%)p99.99(99.47%)d12.46(0.49%) 0.000000451 - 4.920312197
434 RY*(22)O23 s(0.09%)p4.12(0.37%)d99.99(99.54%) 0.000000967 - 6.850245419
435 RY*(1)H24 s(97.93%)p0.02(2.07%) 0.001144074 - 0.907093803
436 RY*(2)H24 s(46.01%)p1.17(53.99%) 0.000231895 - 2.019722932
437 RY*(3)H24 s(27.58%)p2.63(72.42%) 0.000139019 - 2.001044023
438 RY*(4)H24 s(26.59%)p2.76(73.41%) 0.000077664 - 2.224911814
439 RY*(5)H24 s(1.92%)p51.17(98.08%) 0.000047709 - 2.709510888
440 RY*(1)H25 s(97.00%)p0.03(3.00%) 0.001221378 - 0.905558613
441 RY*(2)H25 s(58.12%)p0.72(41.88%) 0.000227119 - 1.974565586
442 RY*(3)H25 s(10.38%)p8.63(89.62%) 0.000116013 - 2.132225545
443 RY*(4)H25 s(21.81%)p3.59(78.19%) 0.000063792 - 2.097402734
444 RY*(5)H25 s(12.72%)p6.86(87.28%) 0.000036759 - 2.858623583

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 850, 851 1.970816533 - -0.632973022
2 BD(1)C1-C9 852, 853 1.976947780 - -0.647282162
3 BD(1)C1-H24 854, 855 1.963074885 - -0.520720528
4 BD(1)C1-H25 856, 857 1.977692592 - -0.531031936
5 BD(1)C2-C3 858, 859 1.979266841 - -0.666637415
6 BD(1)C2-H7 860, 861 1.960123987 - -0.512026986
7 BD(1)C2-H8 862, 863 1.977106261 - -0.515411030
8 BD(1)C3-O4 864, 865 1.995861601 - -0.942342464
9 BD(1)C3-O6 866, 867 1.996673730 - -1.107152053
10 BD(2)C3-O6 868, 869 1.991412769 - -0.405079053
11 BD(1)O4-H5 870, 871 1.987208185 - -0.766952064
12 BD(1)C9-N10 872, 873 1.989881097 - -0.848353087
13 BD(1)C9-O23 874, 875 1.993337000 - -1.068995338
14 BD(2)C9-O23 876, 877 1.988033267 - -0.394508204
15 BD(1)N10-C11 878, 879 1.987139086 - -0.813664725
16 BD(1)N10-H22 880, 881 1.982841550 - -0.677198598
17 BD(1)C11-C12 882, 883 1.971271480 - -0.706699945
18 BD(2)C11-C12 884, 885 1.638804020 - -0.260873248
19 BD(1)C11-C16 886, 887 1.972659599 - -0.709968083
20 BD(1)C12-C13 888, 889 1.975966847 - -0.699544931
21 BD(1)C12-H21 890, 891 1.976382374 - -0.512505464
22 BD(1)C13-C14 892, 893 1.979403957 - -0.702213750
23 BD(2)C13-C14 894, 895 1.665436804 - -0.254401973
24 BD(1)C13-H20 896, 897 1.978643880 - -0.516588111
25 BD(1)C14-C15 898, 899 1.978293922 - -0.702025773
26 BD(1)C14-H19 900, 901 1.979464371 - -0.519095423
27 BD(1)C15-C16 902, 903 1.976566917 - -0.710311349
28 BD(2)C15-C16 904, 905 1.700468041 - -0.263171431
29 BD(1)C15-H18 906, 907 1.978813702 - -0.522846635
30 BD(1)C16-H17 908, 909 1.977840599 - -0.532278462
31 CR(1)C1 910 1.999194357 - -10.067164487
32 CR(1)C2 911 1.999163010 - -10.058575426
33 CR(1)C3 912 1.999438916 - -10.202548200
34 CR(1)O4 913 1.999747287 - -18.971172005
35 CR(1)O6 914 1.999727877 - -18.855257892
36 CR(1)C9 915 1.999385375 - -10.170120692
37 CR(1)N10 916 1.999250878 - -14.198455286
38 CR(1)C11 917 1.998962966 - -10.091770930
39 CR(1)C12 918 1.999045371 - -10.027963334
40 CR(1)C13 919 1.999164996 - -10.034803826
41 CR(1)C14 920 1.999143754 - -10.031248431
42 CR(1)C15 921 1.999158525 - -10.037665925
43 CR(1)C16 922 1.999063083 - -10.039633355
44 CR(1)O23 923 1.999742589 - -18.843909584
45 LP(1)O4 924 1.979135654 - -0.646714180
46 LP(2)O4 925 1.832429594 - -0.354399857
47 LP(1)O6 926 1.978692739 - -0.712735954
48 LP(2)O6 927 1.854156461 - -0.281591797
49 LP(1)N10 928 1.668263759 - -0.280840976
50 LP(1)O23 929 1.977963280 - -0.697786084
51 LP(2)O23 930 1.866002465 - -0.268055584
52 RY*(1)C1 931 0.003098153 - 0.851022466
53 RY*(2)C1 932 0.002233635 - 0.747541151
54 RY*(3)C1 933 0.001623152 - 0.735682635
55 RY*(4)C1 934 0.000981535 - 1.165840616
56 RY*(5)C1 935 0.000422175 - 1.209663581
57 RY*(6)C1 936 0.000356444 - 1.371669951
58 RY*(7)C1 937 0.000248076 - 1.801343288
59 RY*(8)C1 938 0.000186395 - 2.616140673
60 RY*(9)C1 939 0.000157056 - 2.177284587
61 RY*(10)C1 940 0.000135725 - 1.086845184
62 RY*(11)C1 941 0.000089698 - 2.172024084
63 RY*(12)C1 942 0.000071063 - 2.310094145
64 RY*(13)C1 943 0.000040826 - 1.414868785
65 RY*(14)C1 944 0.000028953 - 2.092835508
66 RY*(15)C1 945 0.000021116 - 1.273275178
67 RY*(16)C1 946 0.000013429 - 3.132715331
68 RY*(17)C1 947 0.000020785 - 1.698757158
69 RY*(18)C1 948 0.000004877 - 3.085735223
70 RY*(19)C1 949 0.000003988 - 2.783376670
71 RY*(20)C1 950 0.000000261 - 22.429903446
72 RY*(21)C1 951 0.000006389 - 2.978974469
73 RY*(22)C1 952 0.000005770 - 2.975063530
74 RY*(1)C2 953 0.004967723 - 0.829826632
75 RY*(2)C2 954 0.003443668 - 0.793842153
76 RY*(3)C2 955 0.001589838 - 1.275998307
77 RY*(4)C2 956 0.000997540 - 1.121113605
78 RY*(5)C2 957 0.000618992 - 1.189541818
79 RY*(6)C2 958 0.000397320 - 1.262990003
80 RY*(7)C2 959 0.000330252 - 1.282032452
81 RY*(8)C2 960 0.000199543 - 1.376524755
82 RY*(9)C2 961 0.000180790 - 2.950592164
83 RY*(10)C2 962 0.000129923 - 2.392517561
84 RY*(11)C2 963 0.000084302 - 1.137611019
85 RY*(12)C2 964 0.000055213 - 1.858223700
86 RY*(13)C2 965 0.000062515 - 2.443572889
87 RY*(14)C2 966 0.000031790 - 1.104376031
88 RY*(15)C2 967 0.000027181 - 2.544618809
89 RY*(16)C2 968 0.000004241 - 3.057504188
90 RY*(17)C2 969 0.000010048 - 1.460014424
91 RY*(18)C2 970 0.000002686 - 2.967769485
92 RY*(19)C2 971 0.000000535 - 22.765019689
93 RY*(20)C2 972 0.000004856 - 3.061735280
94 RY*(21)C2 973 0.000007857 - 1.442875412
95 RY*(22)C2 974 0.000003815 - 3.579676646
96 RY*(1)C3 975 0.017707296 - 1.102371327
97 RY*(2)C3 976 0.007771629 - 1.416794684
98 RY*(3)C3 977 0.002470228 - 1.779967910
99 RY*(4)C3 978 0.002108652 - 2.476232975
100 RY*(5)C3 979 0.001543048 - 1.546552508
101 RY*(6)C3 980 0.001053969 - 2.254733350
102 RY*(7)C3 981 0.000533928 - 0.712434680
103 RY*(8)C3 982 0.000201891 - 1.780294722
104 RY*(9)C3 983 0.000143375 - 7.642231438
105 RY*(10)C3 984 0.000068045 - 1.757985958
106 RY*(11)C3 985 0.000017398 - 4.371549164
107 RY*(12)C3 986 0.000019708 - 4.121178221
108 RY*(13)C3 987 0.000024877 - 3.248406419
109 RY*(14)C3 988 0.000002750 - 2.702581072
110 RY*(15)C3 989 0.000001228 - 2.342826126
111 RY*(16)C3 990 0.000002640 - 3.016251102
112 RY*(17)C3 991 0.000001312 - 8.871720379
113 RY*(18)C3 992 0.000002203 - 2.827327548
114 RY*(19)C3 993 0.000002284 - 1.383118394
115 RY*(20)C3 994 0.000002353 - 2.925813999
116 RY*(21)C3 995 0.000002527 - 3.056204988
117 RY*(22)C3 996 0.000001315 - 3.215818462
118 RY*(1)O4 997 0.002564411 - 0.831751218
119 RY*(2)O4 998 0.000931777 - 1.027910469
120 RY*(3)O4 999 0.000835468 - 1.018066283
121 RY*(4)O4 1000 0.000253157 - 1.047400742
122 RY*(5)O4 1001 0.000167460 - 1.497234490
123 RY*(6)O4 1002 0.000139680 - 1.532640486
124 RY*(7)O4 1003 0.000065140 - 2.450847127
125 RY*(8)O4 1004 0.000042919 - 1.872221292
126 RY*(9)O4 1005 0.000015712 - 1.158652517
127 RY*(10)O4 1006 0.000018500 - 2.155152164
128 RY*(11)O4 1007 0.000000783 - 5.044343096
129 RY*(12)O4 1008 0.000001962 - 4.747275278
130 RY*(13)O4 1009 0.000000009 - 49.121797920
131 RY*(14)O4 1010 0.000000311 - 6.650150940
132 RY*(15)O4 1011 0.000000251 - 4.856257303
133 RY*(16)O4 1012 0.000000617 - 6.064036319
134 RY*(17)O4 1013 0.000000950 - 1.491274571
135 RY*(18)O4 1014 0.000000244 - 6.576766506
136 RY*(19)O4 1015 0.000007079 - 1.603010315
137 RY*(20)O4 1016 0.000000185 - 6.443438294
138 RY*(21)O4 1017 0.000001996 - 2.028608415
139 RY*(22)O4 1018 0.000000159 - 6.413975451
140 RY*(1)H5 1019 0.001779825 - 1.409195483
141 RY*(2)H5 1020 0.000620183 - 1.875718783
142 RY*(3)H5 1021 0.000486456 - 1.589059801
143 RY*(4)H5 1022 0.000263857 - 2.084485977
144 RY*(5)H5 1023 0.000014751 - 2.622364362
145 RY*(1)O6 1024 0.004708748 - 0.933069498
146 RY*(2)O6 1025 0.000532659 - 1.246040196
147 RY*(3)O6 1026 0.000469151 - 1.417251825
148 RY*(4)O6 1027 0.000255663 - 0.920524948
149 RY*(5)O6 1028 0.000211293 - 1.719589859
150 RY*(6)O6 1029 0.000126950 - 1.667418506
151 RY*(7)O6 1030 0.000081362 - 2.079213296
152 RY*(8)O6 1031 0.000037792 - 2.093123402
153 RY*(9)O6 1032 0.000014569 - 1.283430915
154 RY*(10)O6 1033 0.000016028 - 2.271645084
155 RY*(11)O6 1034 0.000001100 - 4.362679553
156 RY*(12)O6 1035 0.000000299 - 4.610038171
157 RY*(13)O6 1036 0.000001540 - 1.604518760
158 RY*(14)O6 1037 0.000000261 - 6.553658437
159 RY*(15)O6 1038 0.000000011 - 49.469583792
160 RY*(16)O6 1039 0.000000282 - 6.698257543
161 RY*(17)O6 1040 0.000001379 - 1.084178294
162 RY*(18)O6 1041 0.000000200 - 6.428976468
163 RY*(19)O6 1042 0.000000305 - 4.958489347
164 RY*(20)O6 1043 0.000000236 - 6.570997022
165 RY*(21)O6 1044 0.000005349 - 1.481841869
166 RY*(22)O6 1045 0.000000853 - 6.037693022
167 RY*(1)H7 1046 0.001396580 - 0.899110319
168 RY*(2)H7 1047 0.000165791 - 2.151852783
169 RY*(3)H7 1048 0.000149294 - 2.055443883
170 RY*(4)H7 1049 0.000084399 - 2.223501795
171 RY*(5)H7 1050 0.000036010 - 2.661712208
172 RY*(1)H8 1051 0.000966711 - 0.918022527
173 RY*(2)H8 1052 0.000189310 - 2.039503421
174 RY*(3)H8 1053 0.000126453 - 2.171055062
175 RY*(4)H8 1054 0.000078136 - 2.172612963
176 RY*(5)H8 1055 0.000036973 - 2.730689715
177 RY*(1)C9 1056 0.015893313 - 1.065541382
178 RY*(2)C9 1057 0.006039009 - 1.477409325
179 RY*(3)C9 1058 0.003039026 - 2.056114511
180 RY*(4)C9 1059 0.002140104 - 2.442346861
181 RY*(5)C9 1060 0.001432477 - 1.494511244
182 RY*(6)C9 1061 0.000996573 - 1.481433876
183 RY*(7)C9 1062 0.000396439 - 2.278115955
184 RY*(8)C9 1063 0.000188319 - 1.602637726
185 RY*(9)C9 1064 0.000140821 - 1.506175558
186 RY*(10)C9 1065 0.000096027 - 5.834227145
187 RY*(11)C9 1066 0.000073797 - 2.015774912
188 RY*(12)C9 1067 0.000050652 - 7.661761310
189 RY*(13)C9 1068 0.000029239 - 3.432342362
190 RY*(14)C9 1069 0.000021847 - 2.296361115
191 RY*(15)C9 1070 0.000005217 - 3.264876287
192 RY*(16)C9 1071 0.000005476 - 3.191119831
193 RY*(17)C9 1072 0.000003645 - 2.834565919
194 RY*(18)C9 1073 0.000003805 - 2.790708731
195 RY*(19)C9 1074 0.000003974 - 7.526448483
196 RY*(20)C9 1075 0.000003086 - 3.512806943
197 RY*(21)C9 1076 0.000009260 - 3.388536698
198 RY*(22)C9 1077 0.000008199 - 3.200294756
199 RY*(1)N10 1078 0.005616113 - 0.964030007
200 RY*(2)N10 1079 0.003373233 - 0.736161185
201 RY*(3)N10 1080 0.002242092 - 0.900469584
202 RY*(4)N10 1081 0.000931692 - 1.128459926
203 RY*(5)N10 1082 0.000891879 - 1.633614333
204 RY*(6)N10 1083 0.000514508 - 1.862100591
205 RY*(7)N10 1084 0.000441080 - 1.529869696
206 RY*(8)N10 1085 0.000309775 - 1.623021700
207 RY*(9)N10 1086 0.000131614 - 1.985616373
208 RY*(10)N10 1087 0.000115892 - 1.653570996
209 RY*(11)N10 1088 0.000088780 - 1.638003196
210 RY*(12)N10 1089 0.000060338 - 4.284908365
211 RY*(13)N10 1090 0.000026645 - 1.073589053
212 RY*(14)N10 1091 0.000034699 - 4.176965631
213 RY*(15)N10 1092 0.000033645 - 3.077870638
214 RY*(16)N10 1093 0.000011597 - 4.776839145
215 RY*(17)N10 1094 0.000008825 - 2.096814205
216 RY*(18)N10 1095 0.000000163 - 4.642090670
217 RY*(19)N10 1096 0.000009375 - 4.638474271
218 RY*(20)N10 1097 0.000000180 - 35.003891498
219 RY*(21)N10 1098 0.000000527 - 3.834417779
220 RY*(22)N10 1099 0.000000357 - 4.934435581
221 RY*(1)C11 1100 0.006965550 - 1.375886013
222 RY*(2)C11 1101 0.004960399 - 1.333101891
223 RY*(3)C11 1102 0.001945853 - 1.316066837
224 RY*(4)C11 1103 0.000901407 - 1.817639066
225 RY*(5)C11 1104 0.000724559 - 2.257503397
226 RY*(6)C11 1105 0.000651305 - 2.776619194
227 RY*(7)C11 1106 0.000489156 - 2.810990562
228 RY*(8)C11 1107 0.000432217 - 1.168846372
229 RY*(9)C11 1108 0.000206351 - 2.619298754
230 RY*(10)C11 1109 0.000123536 - 2.346629362
231 RY*(11)C11 1110 0.000073819 - 2.175437424
232 RY*(12)C11 1111 0.000079398 - 2.718775751
233 RY*(13)C11 1112 0.000059282 - 3.220134638
234 RY*(14)C11 1113 0.000050418 - 2.912188486
235 RY*(15)C11 1114 0.000025455 - 4.589736898
236 RY*(16)C11 1115 0.000023392 - 1.058729759
237 RY*(17)C11 1116 0.000023624 - 2.398307258
238 RY*(18)C11 1117 0.000003685 - 1.337652363
239 RY*(19)C11 1118 0.000001485 - 2.786073782
240 RY*(20)C11 1119 0.000000605 - 2.490638611
241 RY*(21)C11 1120 0.000002390 - 3.219617211
242 RY*(22)C11 1121 0.000004520 - 15.167319820
243 RY*(1)C12 1122 0.005374020 - 1.306329932
244 RY*(2)C12 1123 0.002594132 - 1.322537420
245 RY*(3)C12 1124 0.001297394 - 0.398104127
246 RY*(4)C12 1125 0.000877508 - 1.808466310
247 RY*(5)C12 1126 0.000393860 - 2.106184688
248 RY*(6)C12 1127 0.000365533 - 2.577491440
249 RY*(7)C12 1128 0.000203927 - 1.826498302
250 RY*(8)C12 1129 0.000151058 - 1.361264583
251 RY*(9)C12 1130 0.000111325 - 0.829123821
252 RY*(10)C12 1131 0.000071268 - 3.632254603
253 RY*(11)C12 1132 0.000062064 - 3.169290244
254 RY*(12)C12 1133 0.000047910 - 2.880565388
255 RY*(13)C12 1134 0.000024810 - 3.201487042
256 RY*(14)C12 1135 0.000022684 - 0.961403769
257 RY*(15)C12 1136 0.000013787 - 2.694297278
258 RY*(16)C12 1137 0.000017714 - 2.159257965
259 RY*(17)C12 1138 0.000014227 - 2.377109077
260 RY*(18)C12 1139 0.000002212 - 2.861418697
261 RY*(19)C12 1140 0.000002259 - 16.944106449
262 RY*(20)C12 1141 0.000000130 - 2.857967782
263 RY*(21)C12 1142 0.000002148 - 2.369426751
264 RY*(22)C12 1143 0.000001879 - 3.539298768
265 RY*(1)C13 1144 0.006331477 - 1.247509957
266 RY*(2)C13 1145 0.002172095 - 1.334857765
267 RY*(3)C13 1146 0.000783231 - 0.550549415
268 RY*(4)C13 1147 0.000696459 - 1.735046398
269 RY*(5)C13 1148 0.000547032 - 1.971851309
270 RY*(6)C13 1149 0.000424038 - 2.754183131
271 RY*(7)C13 1150 0.000166869 - 3.289649193
272 RY*(8)C13 1151 0.000129002 - 1.816853168
273 RY*(9)C13 1152 0.000055164 - 1.253378216
274 RY*(10)C13 1153 0.000040129 - 3.057711250
275 RY*(11)C13 1154 0.000025804 - 1.961893583
276 RY*(12)C13 1155 0.000016525 - 2.774235224
277 RY*(13)C13 1156 0.000003542 - 1.626703499
278 RY*(14)C13 1157 0.000001737 - 19.345555787
279 RY*(15)C13 1158 0.000001943 - 0.434886711
280 RY*(16)C13 1159 0.000010014 - 1.697397959
281 RY*(17)C13 1160 0.000003792 - 1.195189172
282 RY*(18)C13 1161 0.000000079 - 2.946955777
283 RY*(19)C13 1162 0.000003049 - 2.794730490
284 RY*(20)C13 1163 0.000009450 - 2.841573372
285 RY*(21)C13 1164 0.000003116 - 2.098164502
286 RY*(22)C13 1165 0.000000788 - 3.459759946
287 RY*(1)C14 1166 0.006373353 - 1.288893498
288 RY*(2)C14 1167 0.002213209 - 1.342101724
289 RY*(3)C14 1168 0.001217981 - 0.427266228
290 RY*(4)C14 1169 0.000710586 - 1.467728316
291 RY*(5)C14 1170 0.000659973 - 1.714449442
292 RY*(6)C14 1171 0.000345058 - 3.075566523
293 RY*(7)C14 1172 0.000184083 - 2.078466496
294 RY*(8)C14 1173 0.000112465 - 1.477231700
295 RY*(9)C14 1174 0.000046290 - 3.089995245
296 RY*(10)C14 1175 0.000046797 - 2.795367124
297 RY*(11)C14 1176 0.000023846 - 2.805069381
298 RY*(12)C14 1177 0.000027806 - 2.232489201
299 RY*(13)C14 1178 0.000001133 - 2.042606309
300 RY*(14)C14 1179 0.000000984 - 18.569012186
301 RY*(15)C14 1180 0.000002274 - 1.297865322
302 RY*(16)C14 1181 0.000000610 - 2.937665535
303 RY*(17)C14 1182 0.000002870 - 2.584819375
304 RY*(18)C14 1183 0.000000727 - 1.381369223
305 RY*(19)C14 1184 0.000003194 - 2.699443706
306 RY*(20)C14 1185 0.000000976 - 0.407559212
307 RY*(21)C14 1186 0.000000396 - 2.803840214
308 RY*(22)C14 1187 0.000000747 - 3.461158730
309 RY*(1)C15 1188 0.006464928 - 1.245909016
310 RY*(2)C15 1189 0.002239627 - 1.279449034
311 RY*(3)C15 1190 0.000841900 - 0.456591264
312 RY*(4)C15 1191 0.000650628 - 1.848138089
313 RY*(5)C15 1192 0.000516724 - 1.823386516
314 RY*(6)C15 1193 0.000452245 - 2.812308066
315 RY*(7)C15 1194 0.000167789 - 2.761362192
316 RY*(8)C15 1195 0.000113185 - 2.302139013
317 RY*(9)C15 1196 0.000058988 - 1.260153497
318 RY*(10)C15 1197 0.000064769 - 1.206555967
319 RY*(11)C15 1198 0.000034754 - 2.074464206
320 RY*(12)C15 1199 0.000037781 - 2.783279532
321 RY*(13)C15 1200 0.000007351 - 2.698556214
322 RY*(14)C15 1201 0.000013989 - 2.074354628
323 RY*(15)C15 1202 0.000002287 - 1.508461083
324 RY*(16)C15 1203 0.000010453 - 2.851188596
325 RY*(17)C15 1204 0.000000646 - 1.910369698
326 RY*(18)C15 1205 0.000000016 - 2.619361831
327 RY*(19)C15 1206 0.000002897 - 0.537979697
328 RY*(20)C15 1207 0.000001070 - 19.699057102
329 RY*(21)C15 1208 0.000000261 - 2.802900728
330 RY*(22)C15 1209 0.000000641 - 3.393734976
331 RY*(1)C16 1210 0.005646961 - 1.299643808
332 RY*(2)C16 1211 0.002154061 - 1.228874644
333 RY*(3)C16 1212 0.000959554 - 1.822011934
334 RY*(4)C16 1213 0.000968501 - 0.467878962
335 RY*(5)C16 1214 0.000437877 - 2.437020399
336 RY*(6)C16 1215 0.000410934 - 1.807513107
337 RY*(7)C16 1216 0.000192270 - 1.892842437
338 RY*(8)C16 1217 0.000123017 - 2.079948200
339 RY*(9)C16 1218 0.000089000 - 1.310343707
340 RY*(10)C16 1219 0.000080829 - 1.921767169
341 RY*(11)C16 1220 0.000057080 - 3.301301902
342 RY*(12)C16 1221 0.000043044 - 2.793637703
343 RY*(13)C16 1222 0.000024984 - 1.762230731
344 RY*(14)C16 1223 0.000008970 - 2.203652539
345 RY*(15)C16 1224 0.000015951 - 0.819118850
346 RY*(16)C16 1225 0.000003573 - 18.865972280
347 RY*(17)C16 1226 0.000001822 - 1.703544337
348 RY*(18)C16 1227 0.000011182 - 2.944511659
349 RY*(19)C16 1228 0.000000189 - 2.732024323
350 RY*(20)C16 1229 0.000001048 - 2.972201966
351 RY*(21)C16 1230 0.000009405 - 2.686607489
352 RY*(22)C16 1231 0.000002282 - 3.555560326
353 RY*(1)H17 1232 0.000670412 - 1.377647508
354 RY*(2)H17 1233 0.000216885 - 1.931784673
355 RY*(3)H17 1234 0.000143324 - 1.954002274
356 RY*(4)H17 1235 0.000051339 - 2.577281078
357 RY*(5)H17 1236 0.000036671 - 2.620500171
358 RY*(1)H18 1237 0.000521990 - 1.131465116
359 RY*(2)H18 1238 0.000201203 - 1.911198965
360 RY*(3)H18 1239 0.000157313 - 2.136127626
361 RY*(4)H18 1240 0.000042577 - 2.627647669
362 RY*(5)H18 1241 0.000043812 - 2.602155533
363 RY*(1)H19 1242 0.000490474 - 1.163353647
364 RY*(2)H19 1243 0.000211865 - 1.918570521
365 RY*(3)H19 1244 0.000155788 - 2.119628754
366 RY*(4)H19 1245 0.000047777 - 2.548479386
367 RY*(5)H19 1246 0.000032371 - 2.658182516
368 RY*(1)H20 1247 0.000510995 - 1.165080637
369 RY*(2)H20 1248 0.000197765 - 1.913237585
370 RY*(3)H20 1249 0.000158310 - 2.147957150
371 RY*(4)H20 1250 0.000049033 - 2.577740556
372 RY*(5)H20 1251 0.000035859 - 2.680078801
373 RY*(1)H21 1252 0.000926402 - 1.586957913
374 RY*(2)H21 1253 0.000182706 - 1.978775442
375 RY*(3)H21 1254 0.000164184 - 1.989414444
376 RY*(4)H21 1255 0.000056676 - 2.517348161
377 RY*(5)H21 1256 0.000036711 - 2.622339702
378 RY*(1)H22 1257 0.001170908 - 0.943615910
379 RY*(2)H22 1258 0.000666762 - 1.905022116
380 RY*(3)H22 1259 0.000261113 - 2.121293269
381 RY*(4)H22 1260 0.000121789 - 2.553612535
382 RY*(5)H22 1261 0.000034421 - 2.885171678
383 RY*(1)O23 1262 0.002203926 - 0.946158696
384 RY*(2)O23 1263 0.001805311 - 0.739936215
385 RY*(3)O23 1264 0.000430006 - 1.284510565
386 RY*(4)O23 1265 0.000293727 - 1.508842738
387 RY*(5)O23 1266 0.000141231 - 2.108487828
388 RY*(6)O23 1267 0.000116594 - 1.522323462
389 RY*(7)O23 1268 0.000096351 - 1.666647836
390 RY*(8)O23 1269 0.000062272 - 1.786288613
391 RY*(9)O23 1270 0.000056997 - 2.839414140
392 RY*(10)O23 1271 0.000034416 - 1.234301243
393 RY*(11)O23 1272 0.000020190 - 1.517583524
394 RY*(12)O23 1273 0.000021169 - 3.280386780
395 RY*(13)O23 1274 0.000003347 - 3.121473089
396 RY*(14)O23 1275 0.000000823 - 5.948817388
397 RY*(15)O23 1276 0.000000047 - 49.426110679
398 RY*(16)O23 1277 0.000000044 - 6.612977529
399 RY*(17)O23 1278 0.000002600 - 1.617558619
400 RY*(18)O23 1279 0.000002549 - 6.524259786
401 RY*(19)O23 1280 0.000002950 - 4.993572104
402 RY*(20)O23 1281 0.000001201 - 6.721571921
403 RY*(21)O23 1282 0.000000451 - 4.920312197
404 RY*(22)O23 1283 0.000000967 - 6.850245419
405 RY*(1)H24 1284 0.001144074 - 0.907093803
406 RY*(2)H24 1285 0.000231895 - 2.019722932
407 RY*(3)H24 1286 0.000139019 - 2.001044023
408 RY*(4)H24 1287 0.000077664 - 2.224911814
409 RY*(5)H24 1288 0.000047709 - 2.709510888
410 RY*(1)H25 1289 0.001221378 - 0.905558613
411 RY*(2)H25 1290 0.000227119 - 1.974565586
412 RY*(3)H25 1291 0.000116013 - 2.132225545
413 RY*(4)H25 1292 0.000063792 - 2.097402734
414 RY*(5)H25 1293 0.000036759 - 2.858623583
415 BD*(1)C1-C2 0.010113213 - 0.354018166
416 BD*(1)C1-C9 0.064265283 - 0.354513406
417 BD*(1)C1-H24 0.013398128 - 0.375291426
418 BD*(1)C1-H25 0.013436234 - 0.367323844
419 BD*(1)C2-C3 0.056306839 - 0.372504803
420 BD*(1)C2-H7 0.013313305 - 0.386043543
421 BD*(1)C2-H8 0.010459864 - 0.392254002
422 BD*(1)C3-O4 0.104816495 - 0.319986384
423 BD*(1)C3-O6 0.022436149 - 0.609110633
424 BD*(2)C3-O6 0.201473023 - -0.005485941
425 BD*(1)O4-H5 0.010501704 - 0.371629561
426 BD*(1)C9-N10 0.075339214 - 0.436211583
427 BD*(1)C9-O23 0.018659848 - 0.585212938
428 BD*(2)C9-O23 0.278422939 - 0.005718862
429 BD*(1)N10-C11 0.031934788 - 0.396771778
430 BD*(1)N10-H22 0.015975081 - 0.373627296
431 BD*(1)C11-C12 0.023409649 - 0.554896652
432 BD*(2)C11-C12 0.379495977 - 0.021717243
433 BD*(1)C11-C16 0.021046848 - 0.546985978
434 BD*(1)C12-C13 0.015368835 - 0.574601092
435 BD*(1)C12-H21 0.014654883 - 0.458544289
436 BD*(1)C13-C14 0.016274428 - 0.573078802
437 BD*(2)C13-C14 0.336014860 - 0.027685187
438 BD*(1)C13-H20 0.013694677 - 0.434288292
439 BD*(1)C14-C15 0.016187065 - 0.568321261
440 BD*(1)C14-H19 0.014037614 - 0.432951391
441 BD*(1)C15-C16 0.014241861 - 0.569523161
442 BD*(2)C15-C16 0.340929853 - 0.020370208
443 BD*(1)C15-H18 0.013557989 - 0.428185802
444 BD*(1)C16-H17 0.014124657 - 0.409004942

Quote

IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR