WebMO Job Summary

385091: C11H13O3(-1) aldol addition enolate, 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)
Method B3LYP
Stoichiometry C11H13O3(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -652.891841439 Hartree
Dipole Moment 12.2209 Debye
Server class (386674)
CPU time 1515.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.9669014 0.06560876858
b 0.2748514 0.00916805586
c 0.2637802 0.00879876037

Partial Charges

Atom Symbol Charge
1 C -0.151170  
2 O -0.468415  
3 C 0.274554  
4 C -0.028579  
5 C -0.636239  
6 C 0.613858  
7 C 0.116788  
8 C -0.348534  
9 H 0.065986  
10 H 0.106837  
11 C -0.032033  
12 O -0.521414  
13 H 0.331152  
14 C -0.152298  
15 C 0.292138  
16 O -0.729855  
17 C -0.551056  
18 H 0.096525  
19 H 0.077409  
20 H 0.094591  
21 H 0.021707  
22 H 0.043494  
23 H 0.067145  
24 H 0.060445  
25 H 0.114346  
26 H 0.119806  
27 H 0.122814  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.06087
2 - 2 - -18.93808
3 - 2 - -18.89014
4 - 2 - -10.14256
5 - 2 - -10.1242
6 - 2 - -10.06942
7 - 2 - -10.06582
8 - 2 - -10.05884
9 - 2 - -10.05826
10 - 2 - -10.05125
11 - 2 - -10.04802
12 - 2 - -10.04664
13 - 2 - -10.01267
14 - 2 - -9.96841
15 - 2 - -0.97229
16 - 2 - -0.84815
17 - 2 - -0.8011
18 - 2 - -0.7445
19 - 2 - -0.66184
20 - 2 - -0.63776
21 - 2 - -0.61293
22 - 2 - -0.58741
23 - 2 - -0.54987
24 - 2 - -0.504
25 - 2 - -0.49718
26 - 2 - -0.45345
27 - 2 - -0.43632
28 - 2 - -0.38825
29 - 2 - -0.38506
30 - 2 - -0.36241
31 - 2 - -0.35007
32 - 2 - -0.33912
33 - 2 - -0.32727
34 - 2 - -0.31358
35 - 2 - -0.296
36 - 2 - -0.28816
37 - 2 - -0.28325
38 - 2 - -0.27583
39 - 2 - -0.2699
40 - 2 - -0.26036
41 - 2 - -0.24201
42 - 2 - -0.22853
43 - 2 - -0.22405
44 - 2 - -0.21611
45 - 2 - -0.20915
46 - 2 - -0.17613
47 - 2 - -0.15532
48 - 2 - -0.14511
49 - 2 - -0.12119
50 - 2 - -0.09943
51 - 2 - -0.06352
52 - 2 - -0.02077
53 - 0 - 0.07276
54 - 0 - 0.09588
55 - 0 - 0.09951
56 - 0 - 0.10711
57 - 0 - 0.1113
58 - 0 - 0.11941
59 - 0 - 0.12293
60 - 0 - 0.12636
61 - 0 - 0.1315
62 - 0 - 0.14326
63 - 0 - 0.15378
64 - 0 - 0.15802
65 - 0 - 0.16875
66 - 0 - 0.17247
67 - 0 - 0.17335
68 - 0 - 0.17753
69 - 0 - 0.18018
70 - 0 - 0.18411
71 - 0 - 0.1987
72 - 0 - 0.20665
73 - 0 - 0.2113
74 - 0 - 0.2153
75 - 0 - 0.21781
76 - 0 - 0.22496
77 - 0 - 0.22632
78 - 0 - 0.22914
79 - 0 - 0.23535
80 - 0 - 0.23827
81 - 0 - 0.24446
82 - 0 - 0.24762
83 - 0 - 0.25082
84 - 0 - 0.25287
85 - 0 - 0.26198
86 - 0 - 0.26923
87 - 0 - 0.2756
88 - 0 - 0.28039
89 - 0 - 0.28541
90 - 0 - 0.28978
91 - 0 - 0.29542
92 - 0 - 0.29632
93 - 0 - 0.30213
94 - 0 - 0.30531
95 - 0 - 0.30927
96 - 0 - 0.31545
97 - 0 - 0.31739
98 - 0 - 0.32271
99 - 0 - 0.32824
100 - 0 - 0.33138
101 - 0 - 0.33342
102 - 0 - 0.34152
103 - 0 - 0.34223
104 - 0 - 0.3477
105 - 0 - 0.3565
106 - 0 - 0.36138
107 - 0 - 0.36569
108 - 0 - 0.36917
109 - 0 - 0.37153
110 - 0 - 0.37596
111 - 0 - 0.38002
112 - 0 - 0.38714
113 - 0 - 0.38994
114 - 0 - 0.39301
115 - 0 - 0.40405
116 - 0 - 0.41188
117 - 0 - 0.41633
118 - 0 - 0.42776
119 - 0 - 0.4317
120 - 0 - 0.43371
121 - 0 - 0.43938
122 - 0 - 0.45207
123 - 0 - 0.45993
124 - 0 - 0.46052
125 - 0 - 0.4698
126 - 0 - 0.4714
127 - 0 - 0.47488
128 - 0 - 0.47638
129 - 0 - 0.49538
130 - 0 - 0.49691
131 - 0 - 0.50705
132 - 0 - 0.50798
133 - 0 - 0.52426
134 - 0 - 0.53482
135 - 0 - 0.5551
136 - 0 - 0.55684
137 - 0 - 0.57367
138 - 0 - 0.5822
139 - 0 - 0.59002
140 - 0 - 0.59971
141 - 0 - 0.60658
142 - 0 - 0.61166
143 - 0 - 0.61809
144 - 0 - 0.62712
145 - 0 - 0.6317
146 - 0 - 0.64135
147 - 0 - 0.6455
148 - 0 - 0.65147
149 - 0 - 0.66079
150 - 0 - 0.66835
151 - 0 - 0.68154
152 - 0 - 0.68844
153 - 0 - 0.69226
154 - 0 - 0.70756
155 - 0 - 0.71235
156 - 0 - 0.72269
157 - 0 - 0.72684
158 - 0 - 0.73371
159 - 0 - 0.73719
160 - 0 - 0.74272
161 - 0 - 0.74645
162 - 0 - 0.75904
163 - 0 - 0.76124
164 - 0 - 0.76983
165 - 0 - 0.77938
166 - 0 - 0.78852
167 - 0 - 0.78934
168 - 0 - 0.7947
169 - 0 - 0.80668
170 - 0 - 0.81238
171 - 0 - 0.81628
172 - 0 - 0.82275
173 - 0 - 0.82709
174 - 0 - 0.83213
175 - 0 - 0.84009
176 - 0 - 0.84796
177 - 0 - 0.85546
178 - 0 - 0.86161
179 - 0 - 0.86855
180 - 0 - 0.88162
181 - 0 - 0.88888
182 - 0 - 0.89636
183 - 0 - 0.90572
184 - 0 - 0.9234
185 - 0 - 0.92626
186 - 0 - 0.93279
187 - 0 - 0.9391
188 - 0 - 0.9426
189 - 0 - 0.94994
190 - 0 - 0.95488
191 - 0 - 0.96978
192 - 0 - 0.97653
193 - 0 - 0.98406
194 - 0 - 0.9931
195 - 0 - 0.99927
196 - 0 - 1.00517
197 - 0 - 1.01773
198 - 0 - 1.03126
199 - 0 - 1.05947
200 - 0 - 1.06739
201 - 0 - 1.08038
202 - 0 - 1.08813
203 - 0 - 1.09347
204 - 0 - 1.11567
205 - 0 - 1.13615
206 - 0 - 1.14423
207 - 0 - 1.14905
208 - 0 - 1.16877
209 - 0 - 1.17972
210 - 0 - 1.19031
211 - 0 - 1.21048
212 - 0 - 1.22223
213 - 0 - 1.22687
214 - 0 - 1.24566
215 - 0 - 1.2546
216 - 0 - 1.26527
217 - 0 - 1.27963
218 - 0 - 1.28947
219 - 0 - 1.29383
220 - 0 - 1.30079
221 - 0 - 1.30806
222 - 0 - 1.31417
223 - 0 - 1.3245
224 - 0 - 1.33233
225 - 0 - 1.34416
226 - 0 - 1.35146
227 - 0 - 1.36726
228 - 0 - 1.38975
229 - 0 - 1.41023
230 - 0 - 1.42125
231 - 0 - 1.42785
232 - 0 - 1.43401
233 - 0 - 1.44697
234 - 0 - 1.45153
235 - 0 - 1.4704
236 - 0 - 1.47062
237 - 0 - 1.47337
238 - 0 - 1.48184
239 - 0 - 1.503
240 - 0 - 1.51465
241 - 0 - 1.51725
242 - 0 - 1.5234
243 - 0 - 1.52761
244 - 0 - 1.54071
245 - 0 - 1.55138
246 - 0 - 1.58966
247 - 0 - 1.59229
248 - 0 - 1.62392
249 - 0 - 1.63823
250 - 0 - 1.6455
251 - 0 - 1.66
252 - 0 - 1.6821
253 - 0 - 1.70141
254 - 0 - 1.70777
255 - 0 - 1.72489
256 - 0 - 1.73631
257 - 0 - 1.74834
258 - 0 - 1.77004
259 - 0 - 1.78463
260 - 0 - 1.80061
261 - 0 - 1.83269
262 - 0 - 1.84208
263 - 0 - 1.85591
264 - 0 - 1.86365
265 - 0 - 1.87157
266 - 0 - 1.88526
267 - 0 - 1.90052
268 - 0 - 1.91435
269 - 0 - 1.93219
270 - 0 - 1.9373
271 - 0 - 1.95799
272 - 0 - 1.9772
273 - 0 - 1.98488
274 - 0 - 2.0061
275 - 0 - 2.02479
276 - 0 - 2.03592
277 - 0 - 2.07164
278 - 0 - 2.07926
279 - 0 - 2.09686
280 - 0 - 2.1041
281 - 0 - 2.11907
282 - 0 - 2.14473
283 - 0 - 2.23401
284 - 0 - 2.2489
285 - 0 - 2.26397
286 - 0 - 2.2858
287 - 0 - 2.30832
288 - 0 - 2.31839
289 - 0 - 2.33466
290 - 0 - 2.36227
291 - 0 - 2.37977
292 - 0 - 2.38013
293 - 0 - 2.40471
294 - 0 - 2.41975
295 - 0 - 2.43056
296 - 0 - 2.4476
297 - 0 - 2.46065
298 - 0 - 2.46618
299 - 0 - 2.4762
300 - 0 - 2.48908
301 - 0 - 2.49503
302 - 0 - 2.50217
303 - 0 - 2.52047
304 - 0 - 2.57523
305 - 0 - 2.59007
306 - 0 - 2.60878
307 - 0 - 2.64436
308 - 0 - 2.64663
309 - 0 - 2.68745
310 - 0 - 2.71439
311 - 0 - 2.72126
312 - 0 - 2.73702
313 - 0 - 2.73997
314 - 0 - 2.77289
315 - 0 - 2.79492
316 - 0 - 2.80682
317 - 0 - 2.82459
318 - 0 - 2.85419
319 - 0 - 2.88378
320 - 0 - 2.88815
321 - 0 - 2.89345
322 - 0 - 2.90851
323 - 0 - 2.94018
324 - 0 - 2.94441
325 - 0 - 2.96157
326 - 0 - 2.99116
327 - 0 - 3.00492
328 - 0 - 3.01383
329 - 0 - 3.04264
330 - 0 - 3.05669
331 - 0 - 3.07538
332 - 0 - 3.10083
333 - 0 - 3.10801
334 - 0 - 3.12917
335 - 0 - 3.14948
336 - 0 - 3.17373
337 - 0 - 3.18902
338 - 0 - 3.21469
339 - 0 - 3.23441
340 - 0 - 3.24431
341 - 0 - 3.25916
342 - 0 - 3.27427
343 - 0 - 3.30584
344 - 0 - 3.32693
345 - 0 - 3.33695
346 - 0 - 3.35653
347 - 0 - 3.36982
348 - 0 - 3.39091
349 - 0 - 3.39945
350 - 0 - 3.40499
351 - 0 - 3.41863
352 - 0 - 3.43274
353 - 0 - 3.44382
354 - 0 - 3.45309
355 - 0 - 3.46019
356 - 0 - 3.4744
357 - 0 - 3.49176
358 - 0 - 3.5023
359 - 0 - 3.5099
360 - 0 - 3.5353
361 - 0 - 3.56073
362 - 0 - 3.5658
363 - 0 - 3.58481
364 - 0 - 3.59439
365 - 0 - 3.61211
366 - 0 - 3.62577
367 - 0 - 3.63308
368 - 0 - 3.64636
369 - 0 - 3.66082
370 - 0 - 3.67028
371 - 0 - 3.70006
372 - 0 - 3.70345
373 - 0 - 3.70859
374 - 0 - 3.71518
375 - 0 - 3.72449
376 - 0 - 3.74976
377 - 0 - 3.76347
378 - 0 - 3.79338
379 - 0 - 3.80822
380 - 0 - 3.82234
381 - 0 - 3.832
382 - 0 - 3.84736
383 - 0 - 3.87002
384 - 0 - 3.87833
385 - 0 - 3.89646
386 - 0 - 3.91087
387 - 0 - 3.92372
388 - 0 - 3.94636
389 - 0 - 3.95549
390 - 0 - 3.96486
391 - 0 - 3.99298
392 - 0 - 4.01581
393 - 0 - 4.04571
394 - 0 - 4.0581
395 - 0 - 4.07782
396 - 0 - 4.08862
397 - 0 - 4.10306
398 - 0 - 4.12957
399 - 0 - 4.13458
400 - 0 - 4.1999
401 - 0 - 4.20825
402 - 0 - 4.23124
403 - 0 - 4.24598
404 - 0 - 4.26134
405 - 0 - 4.30821
406 - 0 - 4.33863
407 - 0 - 4.36184
408 - 0 - 4.41566
409 - 0 - 4.41951
410 - 0 - 4.47814
411 - 0 - 4.57839
412 - 0 - 4.61617
413 - 0 - 4.67065
414 - 0 - 4.8128
415 - 0 - 4.93717
416 - 0 - 4.95773
417 - 0 - 5.03362
418 - 0 - 5.13406
419 - 0 - 5.27932
420 - 0 - 5.32168
421 - 0 - 5.39786
422 - 0 - 5.52399
423 - 0 - 5.59748
424 - 0 - 5.70647
425 - 0 - 5.9675
426 - 0 - 5.97892
427 - 0 - 6.13048
428 - 0 - 7.03021
429 - 0 - 7.07904
430 - 0 - 7.12952
431 - 0 - 7.13022
432 - 0 - 7.17493
433 - 0 - 7.1896
434 - 0 - 7.24649
435 - 0 - 7.25092
436 - 0 - 7.27603
437 - 0 - 7.36118
438 - 0 - 7.46459
439 - 0 - 7.51739
440 - 0 - 7.54268
441 - 0 - 7.61371
442 - 0 - 7.62998
443 - 0 - 23.81491
444 - 0 - 24.03272
445 - 0 - 24.0816
446 - 0 - 24.08945
447 - 0 - 24.13996
448 - 0 - 24.14465
449 - 0 - 24.19389
450 - 0 - 24.24854
451 - 0 - 24.27767
452 - 0 - 24.33044
453 - 0 - 24.41126
454 - 0 - 50.14234
455 - 0 - 50.18038
456 - 0 - 50.26571
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.19611  
2 O -0.56531  
3 C 0.29182  
4 C -0.30244  
5 C -0.19274  
6 C -0.02554  
7 C -0.17113  
8 C -0.25235  
9 H 0.20149  
10 H 0.22717  
11 C 0.11005  
12 O -0.81436  
13 H 0.50300  
14 C -0.49159  
15 C 0.38044  
16 O -0.83701  
17 C -0.61629  
18 H 0.18749  
19 H 0.17713  
20 H 0.18635  
21 H 0.18044  
22 H 0.13221  
23 H 0.19566  
24 H 0.19540  
25 H 0.17464  
26 H 0.16018  
27 H 0.16142  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999265427 - -10.018629971
2 C1 Val(2S) 1.071393485 - -0.187396908
3 C1 Ryd(3S) 0.002100770 - 0.978366363
4 C1 Ryd(4S) 0.000038875 - 1.005128030
5 C1 Ryd(5S) 0.000003959 - 23.321321634
6 C1 Val(2p) 1.006328700 - -0.019233628
7 C1 Ryd(4p) 0.001846680 - 0.921728795
8 C1 Ryd(3p) 0.000306406 - 0.919493447
9 C1 Ryd(5p) 0.000042468 - 2.367844709
10 C1 Val(2p) 1.014058768 - -0.015584749
11 C1 Ryd(3p) 0.001868826 - 0.715435132
12 C1 Ryd(4p) 0.000456090 - 0.906056612
13 C1 Ryd(5p) 0.000046696 - 2.426981491
14 C1 Val(2p) 1.090179084 - -0.021044811
15 C1 Ryd(3p) 0.002096791 - 0.753539222
16 C1 Ryd(4p) 0.000481495 - 0.923992869
17 C1 Ryd(5p) 0.000043563 - 2.427727429
18 C1 Ryd(4d) 0.000877483 - 2.739544798
19 C1 Ryd(3d) 0.000203022 - 2.704079208
20 C1 Ryd(4d) 0.000867731 - 2.707403584
21 C1 Ryd(3d) 0.000210814 - 2.631804577
22 C1 Ryd(3d) 0.000509677 - 2.692671675
23 C1 Ryd(4d) 0.000198086 - 2.791634587
24 C1 Ryd(4d) 0.001366549 - 2.650472748
25 C1 Ryd(3d) 0.000073064 - 2.597217260
26 C1 Ryd(4d) 0.001166292 - 2.667439236
27 C1 Ryd(3d) 0.000084145 - 2.583133851
28 O2 Cor(1S) 1.999718396 - -18.859791997
29 O2 Val(2S) 1.592782901 - -0.772861606
30 O2 Ryd(3S) 0.003379338 - 1.356671337
31 O2 Ryd(4S) 0.000034561 - 1.671629927
32 O2 Ryd(5S) 0.000000443 - 49.388251766
33 O2 Val(2p) 1.432140208 - -0.215748352
34 O2 Ryd(4p) 0.002241751 - 1.036002178
35 O2 Ryd(3p) 0.000904114 - 0.980109836
36 O2 Ryd(5p) 0.000052607 - 5.106249043
37 O2 Val(2p) 1.735905413 - -0.222461096
38 O2 Ryd(3p) 0.003351409 - 0.841605347
39 O2 Ryd(4p) 0.000535753 - 0.958965487
40 O2 Ryd(5p) 0.000026410 - 5.140398890
41 O2 Val(2p) 1.778110320 - -0.229203437
42 O2 Ryd(3p) 0.003766682 - 0.755292043
43 O2 Ryd(4p) 0.000582935 - 0.939519387
44 O2 Ryd(5p) 0.000048231 - 5.155786241
45 O2 Ryd(3d) 0.001666449 - 2.001632562
46 O2 Ryd(4d) 0.000062181 - 7.103479472
47 O2 Ryd(3d) 0.002284248 - 2.049129469
48 O2 Ryd(4d) 0.000067233 - 7.113839027
49 O2 Ryd(3d) 0.002974801 - 1.890195947
50 O2 Ryd(4d) 0.000025543 - 7.024845374
51 O2 Ryd(3d) 0.001954522 - 1.967348202
52 O2 Ryd(4d) 0.000082550 - 7.070874676
53 O2 Ryd(3d) 0.002558952 - 1.782626829
54 O2 Ryd(4d) 0.000051133 - 6.980517542
55 C3 Cor(1S) 1.998724569 - -9.989571035
56 C3 Val(2S) 0.827666554 - -0.022785201
57 C3 Ryd(3S) 0.000815760 - 1.291011153
58 C3 Ryd(4S) 0.000067527 - 6.430147637
59 C3 Ryd(5S) 0.000012187 - 15.600771172
60 C3 Val(2p) 0.767049712 - 0.071660065
61 C3 Ryd(4p) 0.006718407 - 1.271431649
62 C3 Ryd(3p) 0.000176335 - 1.001599433
63 C3 Ryd(5p) 0.000087312 - 3.358821340
64 C3 Val(2p) 1.055641347 - 0.014044386
65 C3 Ryd(4p) 0.002813612 - 1.025730125
66 C3 Ryd(3p) 0.000268264 - 0.623173210
67 C3 Ryd(5p) 0.000115185 - 2.962037840
68 C3 Val(2p) 1.037193124 - 0.026237536
69 C3 Ryd(4p) 0.004290834 - 1.098775101
70 C3 Ryd(3p) 0.000244942 - 0.670689829
71 C3 Ryd(5p) 0.000126075 - 3.011908684
72 C3 Ryd(3d) 0.000968981 - 2.542016902
73 C3 Ryd(4d) 0.000294771 - 3.033766840
74 C3 Ryd(3d) 0.000805782 - 2.582387729
75 C3 Ryd(4d) 0.000424697 - 3.229686700
76 C3 Ryd(3d) 0.000820855 - 2.851386051
77 C3 Ryd(4d) 0.000741470 - 3.043513712
78 C3 Ryd(3d) 0.000856156 - 2.479867200
79 C3 Ryd(4d) 0.000423928 - 3.069108425
80 C3 Ryd(3d) 0.000575402 - 2.368578344
81 C3 Ryd(4d) 0.000259558 - 2.824639754
82 C4 Cor(1S) 1.999035050 - -9.918555029
83 C4 Val(2S) 0.941141697 - -0.053881868
84 C4 Ryd(3S) 0.001118083 - 1.413446681
85 C4 Ryd(4S) 0.000070957 - 1.611241263
86 C4 Ryd(5S) 0.000021309 - 20.905249051
87 C4 Val(2p) 1.116938855 - 0.044016582
88 C4 Ryd(4p) 0.003058546 - 1.189533138
89 C4 Ryd(3p) 0.000481842 - 0.851560317
90 C4 Ryd(5p) 0.000118729 - 3.390112844
91 C4 Val(2p) 1.122135441 - 0.016855136
92 C4 Ryd(4p) 0.003339099 - 0.908261683
93 C4 Ryd(3p) 0.000521507 - 0.662368168
94 C4 Ryd(5p) 0.000054179 - 3.077705125
95 C4 Val(2p) 1.105123067 - 0.025017853
96 C4 Ryd(4p) 0.003505082 - 0.933409801
97 C4 Ryd(3p) 0.000418664 - 0.751965377
98 C4 Ryd(5p) 0.000087616 - 3.157113755
99 C4 Ryd(3d) 0.000656660 - 1.790057201
100 C4 Ryd(4d) 0.000385824 - 3.462534735
101 C4 Ryd(3d) 0.000735496 - 2.116395565
102 C4 Ryd(4d) 0.000502889 - 3.552313879
103 C4 Ryd(3d) 0.001254920 - 1.977555567
104 C4 Ryd(4d) 0.000154040 - 3.523200391
105 C4 Ryd(3d) 0.000729597 - 2.022727561
106 C4 Ryd(4d) 0.000170119 - 3.504251023
107 C4 Ryd(3d) 0.000597394 - 1.704116351
108 C4 Ryd(4d) 0.000088114 - 3.336650033
109 C5 Cor(1S) 1.999039478 - -9.908289990
110 C5 Val(2S) 0.933633363 - -0.037058497
111 C5 Ryd(4S) 0.001346884 - 1.582734164
112 C5 Ryd(3S) 0.000057879 - 0.748207721
113 C5 Ryd(5S) 0.000012200 - 21.384833662
114 C5 Val(2p) 1.064732831 - 0.066859830
115 C5 Ryd(4p) 0.004039804 - 1.097183392
116 C5 Ryd(3p) 0.000272447 - 0.795258548
117 C5 Ryd(5p) 0.000135545 - 3.493330167
118 C5 Val(2p) 1.069155014 - 0.033852362
119 C5 Ryd(4p) 0.003631215 - 0.931681794
120 C5 Ryd(3p) 0.000614586 - 0.589396426
121 C5 Ryd(5p) 0.000073558 - 3.123512698
122 C5 Val(2p) 1.105981780 - 0.040752686
123 C5 Ryd(4p) 0.004290735 - 1.097288443
124 C5 Ryd(3p) 0.000531180 - 0.622489456
125 C5 Ryd(5p) 0.000083553 - 3.209513762
126 C5 Ryd(3d) 0.000573259 - 1.952024950
127 C5 Ryd(4d) 0.000439264 - 3.505204830
128 C5 Ryd(3d) 0.000648668 - 1.850229527
129 C5 Ryd(4d) 0.000361307 - 3.568623893
130 C5 Ryd(3d) 0.001191791 - 1.828538977
131 C5 Ryd(4d) 0.000169302 - 3.594377808
132 C5 Ryd(3d) 0.000790684 - 2.111089388
133 C5 Ryd(4d) 0.000228313 - 3.616964093
134 C5 Ryd(3d) 0.000499962 - 1.710026488
135 C5 Ryd(4d) 0.000206429 - 3.363236588
136 C6 Cor(1S) 1.998965428 - -9.899146918
137 C6 Val(2S) 0.893807247 - -0.004099979
138 C6 Ryd(3S) 0.004388723 - 0.622948527
139 C6 Ryd(4S) 0.002157485 - 1.207990889
140 C6 Ryd(5S) 0.000014716 - 22.240118535
141 C6 Val(2p) 1.065431054 - 0.080340759
142 C6 Ryd(4p) 0.007461671 - 1.407218101
143 C6 Ryd(3p) 0.000166158 - 0.944136491
144 C6 Ryd(5p) 0.000077703 - 3.775931237
145 C6 Val(2p) 1.015159034 - 0.055486582
146 C6 Ryd(4p) 0.004187876 - 0.968755710
147 C6 Ryd(3p) 0.000194919 - 0.656729056
148 C6 Ryd(5p) 0.000087238 - 3.472618940
149 C6 Val(2p) 1.024586658 - 0.062457113
150 C6 Ryd(4p) 0.003065495 - 1.001454890
151 C6 Ryd(3p) 0.000429874 - 0.714785221
152 C6 Ryd(5p) 0.000113540 - 3.545610605
153 C6 Ryd(3d) 0.000708101 - 1.982352867
154 C6 Ryd(4d) 0.000414052 - 3.700534105
155 C6 Ryd(3d) 0.000702268 - 1.910774620
156 C6 Ryd(4d) 0.000464551 - 3.708432563
157 C6 Ryd(3d) 0.000982588 - 2.330619298
158 C6 Ryd(4d) 0.000315812 - 3.534285627
159 C6 Ryd(3d) 0.000533056 - 1.845082560
160 C6 Ryd(4d) 0.000435560 - 3.667488974
161 C6 Ryd(3d) 0.000333162 - 1.736041040
162 C6 Ryd(4d) 0.000354544 - 3.518283681
163 C7 Cor(1S) 1.999032449 - -9.900609876
164 C7 Val(2S) 0.941466385 - -0.029390878
165 C7 Ryd(3S) 0.001095764 - 1.609434171
166 C7 Ryd(4S) 0.000060664 - 5.158140989
167 C7 Ryd(5S) 0.000012213 - 17.165832172
168 C7 Val(2p) 1.089607736 - 0.076294261
169 C7 Ryd(4p) 0.004871094 - 1.263821117
170 C7 Ryd(3p) 0.000463240 - 0.699938128
171 C7 Ryd(5p) 0.000125655 - 3.664065544
172 C7 Val(2p) 1.067034214 - 0.044141164
173 C7 Ryd(4p) 0.003663638 - 0.928292261
174 C7 Ryd(3p) 0.000512945 - 0.516948452
175 C7 Ryd(5p) 0.000048145 - 3.287237292
176 C7 Val(2p) 1.053441708 - 0.051924231
177 C7 Ryd(4p) 0.003820415 - 0.901643077
178 C7 Ryd(3p) 0.000527225 - 0.563338659
179 C7 Ryd(5p) 0.000069696 - 3.327187570
180 C7 Ryd(3d) 0.000593796 - 1.748980072
181 C7 Ryd(4d) 0.000464663 - 3.539875569
182 C7 Ryd(3d) 0.000671340 - 2.029356464
183 C7 Ryd(4d) 0.000480752 - 3.600821807
184 C7 Ryd(3d) 0.001178986 - 1.838194960
185 C7 Ryd(4d) 0.000181653 - 3.556749064
186 C7 Ryd(3d) 0.000874503 - 2.021176946
187 C7 Ryd(4d) 0.000162366 - 3.570260896
188 C7 Ryd(3d) 0.000535488 - 1.678810635
189 C7 Ryd(4d) 0.000129459 - 3.428500911
190 C8 Cor(1S) 1.999043322 - -9.911141362
191 C8 Val(2S) 0.943251595 - -0.047609886
192 C8 Ryd(4S) 0.001253049 - 1.501229447
193 C8 Ryd(3S) 0.000057801 - 0.881760118
194 C8 Ryd(5S) 0.000012163 - 21.439756795
195 C8 Val(2p) 1.090727707 - 0.057436195
196 C8 Ryd(4p) 0.004921143 - 1.151632088
197 C8 Ryd(3p) 0.000314708 - 0.855003444
198 C8 Ryd(5p) 0.000169419 - 3.264620336
199 C8 Val(2p) 1.083735032 - 0.026669006
200 C8 Ryd(4p) 0.003104178 - 0.918254106
201 C8 Ryd(3p) 0.000374601 - 0.673318038
202 C8 Ryd(5p) 0.000065631 - 3.017480812
203 C8 Val(2p) 1.115661312 - 0.031534593
204 C8 Ryd(4p) 0.003909265 - 1.055750697
205 C8 Ryd(3p) 0.000388482 - 0.649066944
206 C8 Ryd(5p) 0.000064820 - 3.111810417
207 C8 Ryd(3d) 0.000777004 - 1.963153256
208 C8 Ryd(4d) 0.000397338 - 3.557665386
209 C8 Ryd(3d) 0.000651534 - 1.851375720
210 C8 Ryd(4d) 0.000382343 - 3.615200673
211 C8 Ryd(3d) 0.001188762 - 1.746686979
212 C8 Ryd(4d) 0.000193835 - 3.590728993
213 C8 Ryd(3d) 0.000703687 - 2.042566994
214 C8 Ryd(4d) 0.000239597 - 3.601694795
215 C8 Ryd(3d) 0.000551025 - 1.616265183
216 C8 Ryd(4d) 0.000211630 - 3.392844344
217 H9 Val(1S) 0.796616235 - 0.149365656
218 H9 Ryd(2S) 0.001039981 - 1.561872883
219 H9 Ryd(3S) 0.000155466 - 1.712789345
220 H9 Ryd(2p) 0.000118762 - 2.749636261
221 H9 Ryd(2p) 0.000248215 - 2.458398516
222 H9 Ryd(2p) 0.000334388 - 2.611396061
223 H10 Val(1S) 0.770209186 - 0.194781315
224 H10 Ryd(2S) 0.001686123 - 1.659818895
225 H10 Ryd(3S) 0.000247567 - 1.679307243
226 H10 Ryd(2p) 0.000231785 - 2.852133111
227 H10 Ryd(2p) 0.000267866 - 2.531606708
228 H10 Ryd(2p) 0.000188411 - 2.554135721
229 C11 Cor(1S) 1.999036016 - -9.938561334
230 C11 Val(2S) 0.926429163 - -0.038623430
231 C11 Ryd(3S) 0.002989517 - 1.301986743
232 C11 Ryd(4S) 0.000034612 - 1.654928796
233 C11 Ryd(5S) 0.000013357 - 22.634214772
234 C11 Val(2p) 0.991575351 - 0.080469351
235 C11 Ryd(4p) 0.003877446 - 1.097206491
236 C11 Ryd(3p) 0.000232914 - 0.785860854
237 C11 Ryd(5p) 0.000145321 - 3.223871967
238 C11 Val(2p) 0.821879782 - 0.090058078
239 C11 Ryd(4p) 0.007099702 - 1.002072758
240 C11 Ryd(3p) 0.000945987 - 0.904772439
241 C11 Ryd(5p) 0.000190316 - 3.211169439
242 C11 Val(2p) 1.122928781 - 0.063507014
243 C11 Ryd(4p) 0.004421830 - 1.047393334
244 C11 Ryd(3p) 0.000380697 - 0.817222696
245 C11 Ryd(5p) 0.000153908 - 3.175974630
246 C11 Ryd(3d) 0.000716249 - 2.298943456
247 C11 Ryd(4d) 0.000339507 - 3.218484738
248 C11 Ryd(3d) 0.000613315 - 2.215664378
249 C11 Ryd(4d) 0.000221504 - 3.068034481
250 C11 Ryd(3d) 0.001690489 - 2.257694156
251 C11 Ryd(4d) 0.000169196 - 2.968355532
252 C11 Ryd(3d) 0.001345373 - 2.349914550
253 C11 Ryd(4d) 0.000399965 - 3.369572328
254 C11 Ryd(3d) 0.001948517 - 2.306976168
255 C11 Ryd(4d) 0.000174336 - 3.203504755
256 O12 Cor(1S) 1.999789337 - -18.724230104
257 O12 Val(2S) 1.682726036 - -0.722028908
258 O12 Ryd(3S) 0.003415209 - 0.844176853
259 O12 Ryd(4S) 0.000069704 - 2.645782433
260 O12 Ryd(5S) 0.000000432 - 49.679451427
261 O12 Val(2p) 1.604235338 - -0.110469458
262 O12 Ryd(3p) 0.001708950 - 0.864944430
263 O12 Ryd(4p) 0.000138976 - 1.486986797
264 O12 Ryd(5p) 0.000035783 - 5.550258034
265 O12 Val(2p) 1.591599592 - -0.123003850
266 O12 Ryd(3p) 0.001362090 - 0.830988716
267 O12 Ryd(4p) 0.000301791 - 1.159698415
268 O12 Ryd(5p) 0.000087660 - 5.197048244
269 O12 Val(2p) 1.911580114 - -0.116967929
270 O12 Ryd(3p) 0.003666000 - 0.636500707
271 O12 Ryd(4p) 0.000233441 - 1.343164876
272 O12 Ryd(5p) 0.000008892 - 5.228053250
273 O12 Ryd(3d) 0.003450611 - 2.080157253
274 O12 Ryd(4d) 0.000023174 - 7.203696603
275 O12 Ryd(3d) 0.000744898 - 1.796008172
276 O12 Ryd(4d) 0.000009005 - 7.011842278
277 O12 Ryd(3d) 0.002562441 - 2.004960530
278 O12 Ryd(4d) 0.000032635 - 7.133936168
279 O12 Ryd(3d) 0.003933736 - 2.231650021
280 O12 Ryd(4d) 0.000025887 - 7.238730570
281 O12 Ryd(3d) 0.002614043 - 1.953537561
282 O12 Ryd(4d) 0.000008215 - 7.094396337
283 H13 Val(1S) 0.492219945 - 0.314655365
284 H13 Ryd(3S) 0.003343193 - 2.221080796
285 H13 Ryd(2S) 0.000148728 - 1.338003390
286 H13 Ryd(2p) 0.000429970 - 3.163902827
287 H13 Ryd(2p) 0.000391122 - 2.602812502
288 H13 Ryd(2p) 0.000470355 - 2.234918889
289 C14 Cor(1S) 1.998949094 - -9.830922655
290 C14 Val(2S) 0.959626021 - 0.007678313
291 C14 Ryd(4S) 0.001077292 - 1.236207161
292 C14 Ryd(3S) 0.000206732 - 0.872623246
293 C14 Ryd(5S) 0.000012022 - 22.874419485
294 C14 Val(2p) 1.101382635 - 0.112447439
295 C14 Ryd(3p) 0.003879374 - 0.891377709
296 C14 Ryd(4p) 0.000486580 - 1.073910742
297 C14 Ryd(5p) 0.000120389 - 3.687536624
298 C14 Val(2p) 1.136398208 - 0.120394716
299 C14 Ryd(4p) 0.004131626 - 0.919770555
300 C14 Ryd(3p) 0.000841674 - 0.752334423
301 C14 Ryd(5p) 0.000094478 - 3.506792467
302 C14 Val(2p) 1.269468060 - 0.073618287
303 C14 Ryd(3p) 0.008678451 - 0.617788948
304 C14 Ryd(4p) 0.000317024 - 0.736537146
305 C14 Ryd(5p) 0.000049825 - 3.156320555
306 C14 Ryd(3d) 0.000877856 - 1.769605850
307 C14 Ryd(4d) 0.000444059 - 3.864954881
308 C14 Ryd(3d) 0.000652570 - 1.653571996
309 C14 Ryd(4d) 0.000154582 - 3.635869608
310 C14 Ryd(3d) 0.000933721 - 1.495428930
311 C14 Ryd(4d) 0.000139150 - 3.562793321
312 C14 Ryd(3d) 0.001203223 - 2.088894228
313 C14 Ryd(4d) 0.000278362 - 3.886369169
314 C14 Ryd(3d) 0.001087392 - 1.674783451
315 C14 Ryd(4d) 0.000100061 - 3.644957697
316 C15 Cor(1S) 1.999017517 - -9.913723544
317 C15 Val(2S) 0.830079654 - 0.052068461
318 C15 Ryd(3S) 0.002672584 - 1.166817876
319 C15 Ryd(4S) 0.000193359 - 2.550524591
320 C15 Ryd(5S) 0.000018589 - 20.450944791
321 C15 Val(2p) 0.995141572 - 0.139614762
322 C15 Ryd(4p) 0.008025880 - 1.307418391
323 C15 Ryd(3p) 0.001058530 - 0.669435361
324 C15 Ryd(5p) 0.000150725 - 3.035088648
325 C15 Val(2p) 0.849842947 - 0.143942854
326 C15 Ryd(4p) 0.010921273 - 1.207800405
327 C15 Ryd(3p) 0.000436114 - 0.631750176
328 C15 Ryd(5p) 0.000143156 - 3.083609766
329 C15 Val(2p) 0.912423153 - 0.092660456
330 C15 Ryd(4p) 0.002563612 - 0.938231150
331 C15 Ryd(3p) 0.000529282 - 0.576730321
332 C15 Ryd(5p) 0.000143436 - 2.794063577
333 C15 Ryd(4d) 0.000848793 - 3.355654450
334 C15 Ryd(3d) 0.000555881 - 2.617956271
335 C15 Ryd(4d) 0.000925561 - 3.143275178
336 C15 Ryd(3d) 0.000417725 - 2.112172537
337 C15 Ryd(4d) 0.000900275 - 3.149349973
338 C15 Ryd(3d) 0.000169637 - 2.014443666
339 C15 Ryd(4d) 0.001280617 - 3.341060528
340 C15 Ryd(3d) 0.000325418 - 2.553574768
341 C15 Ryd(4d) 0.000397603 - 3.205738989
342 C15 Ryd(3d) 0.000373880 - 2.021025556
343 O16 Cor(1S) 1.999772778 - -18.655402054
344 O16 Val(2S) 1.713734430 - -0.676780327
345 O16 Ryd(4S) 0.000881929 - 1.621805275
346 O16 Ryd(3S) 0.000287566 - 1.460009855
347 O16 Ryd(5S) 0.000000326 - 49.854260629
348 O16 Val(2p) 1.777426272 - -0.070492445
349 O16 Ryd(3p) 0.002592411 - 0.798441559
350 O16 Ryd(4p) 0.000167144 - 1.580208929
351 O16 Ryd(5p) 0.000022706 - 5.398484915
352 O16 Val(2p) 1.601488433 - -0.073126316
353 O16 Ryd(3p) 0.002374071 - 0.713879888
354 O16 Ryd(4p) 0.000446924 - 1.609348341
355 O16 Ryd(5p) 0.000048455 - 5.451066195
356 O16 Val(2p) 1.718398451 - -0.057845328
357 O16 Ryd(3p) 0.004692454 - 0.636526988
358 O16 Ryd(4p) 0.000323784 - 1.382343884
359 O16 Ryd(5p) 0.000009782 - 5.236545604
360 O16 Ryd(3d) 0.003930451 - 2.229741963
361 O16 Ryd(4d) 0.000028137 - 7.253120990
362 O16 Ryd(3d) 0.001559711 - 1.863861460
363 O16 Ryd(4d) 0.000012982 - 7.072190028
364 O16 Ryd(3d) 0.002580907 - 1.992954750
365 O16 Ryd(4d) 0.000038713 - 7.158085985
366 O16 Ryd(3d) 0.004235372 - 2.103086226
367 O16 Ryd(4d) 0.000056512 - 7.255540352
368 O16 Ryd(3d) 0.001881790 - 1.971443857
369 O16 Ryd(4d) 0.000017706 - 7.127255116
370 C17 Cor(1S) 1.999303443 - -9.872179237
371 C17 Val(2S) 1.102454508 - -0.100801081
372 C17 Ryd(3S) 0.000654049 - 0.840856376
373 C17 Ryd(4S) 0.000411043 - 1.171095352
374 C17 Ryd(5S) 0.000004420 - 23.395109119
375 C17 Val(2p) 1.177487616 - 0.060168666
376 C17 Ryd(4p) 0.003458927 - 0.657802441
377 C17 Ryd(3p) 0.000203772 - 0.639844511
378 C17 Ryd(5p) 0.000049252 - 3.181185875
379 C17 Val(2p) 1.144136035 - 0.060611307
380 C17 Ryd(3p) 0.001721287 - 0.669000044
381 C17 Ryd(4p) 0.000251980 - 0.689023218
382 C17 Ryd(5p) 0.000055134 - 3.190728768
383 C17 Val(2p) 1.179228829 - 0.056181668
384 C17 Ryd(4p) 0.001254041 - 0.616770522
385 C17 Ryd(3p) 0.000109835 - 0.607645400
386 C17 Ryd(5p) 0.000047642 - 3.099186761
387 C17 Ryd(3d) 0.001450587 - 2.032528910
388 C17 Ryd(4d) 0.000045513 - 3.248266067
389 C17 Ryd(3d) 0.001287342 - 1.939515870
390 C17 Ryd(4d) 0.000060691 - 3.192908784
391 C17 Ryd(3d) 0.000870688 - 1.852737695
392 C17 Ryd(4d) 0.000120523 - 3.080517833
393 C17 Ryd(3d) 0.000609972 - 1.814609834
394 C17 Ryd(4d) 0.000094864 - 3.054566948
395 C17 Ryd(3d) 0.000851543 - 1.826463727
396 C17 Ryd(4d) 0.000062621 - 3.068872224
397 H18 Val(1S) 0.809813564 - 0.170252927
398 H18 Ryd(2S) 0.002014633 - 0.831892599
399 H18 Ryd(3S) 0.000166591 - 2.262517037
400 H18 Ryd(2p) 0.000148745 - 2.242563504
401 H18 Ryd(2p) 0.000136008 - 2.245683109
402 H18 Ryd(2p) 0.000229122 - 2.762584224
403 H19 Val(1S) 0.820811808 - 0.166482180
404 H19 Ryd(2S) 0.001512519 - 0.739188446
405 H19 Ryd(3S) 0.000091857 - 2.336290530
406 H19 Ryd(2p) 0.000140709 - 2.435590510
407 H19 Ryd(2p) 0.000217154 - 2.737729709
408 H19 Ryd(2p) 0.000097478 - 2.154544101
409 H20 Val(1S) 0.811029523 - 0.168609433
410 H20 Ryd(2S) 0.001958475 - 0.818783179
411 H20 Ryd(3S) 0.000147989 - 2.272781823
412 H20 Ryd(2p) 0.000239459 - 2.647545686
413 H20 Ryd(2p) 0.000125962 - 2.216135012
414 H20 Ryd(2p) 0.000147534 - 2.380750138
415 H21 Val(1S) 0.817912125 - 0.213592035
416 H21 Ryd(2S) 0.000668688 - 1.411338774
417 H21 Ryd(3S) 0.000216164 - 1.935643197
418 H21 Ryd(2p) 0.000129603 - 2.762065095
419 H21 Ryd(2p) 0.000361126 - 2.928700064
420 H21 Ryd(2p) 0.000274628 - 2.295880914
421 H22 Val(1S) 0.863390615 - 0.156002710
422 H22 Ryd(2S) 0.003610785 - 0.576917701
423 H22 Ryd(3S) 0.000159263 - 2.532331487
424 H22 Ryd(2p) 0.000157689 - 2.483569408
425 H22 Ryd(2p) 0.000146042 - 2.505669618
426 H22 Ryd(2p) 0.000329790 - 3.135995483
427 H23 Val(1S) 0.801186836 - 0.158963630
428 H23 Ryd(2S) 0.002278906 - 0.634973771
429 H23 Ryd(3S) 0.000306477 - 2.449019130
430 H23 Ryd(2p) 0.000094422 - 2.753845473
431 H23 Ryd(2p) 0.000209831 - 2.476120460
432 H23 Ryd(2p) 0.000268321 - 2.685350121
433 H24 Val(1S) 0.802738610 - 0.137937076
434 H24 Ryd(2S) 0.000954892 - 1.325656875
435 H24 Ryd(3S) 0.000166778 - 1.885844126
436 H24 Ryd(2p) 0.000178637 - 2.791491422
437 H24 Ryd(2p) 0.000312692 - 2.490593043
438 H24 Ryd(2p) 0.000243680 - 2.543707651
439 H25 Val(1S) 0.824011975 - 0.085647906
440 H25 Ryd(2S) 0.000485630 - 0.559145079
441 H25 Ryd(3S) 0.000125195 - 2.330352675
442 H25 Ryd(2p) 0.000371654 - 2.755735950
443 H25 Ryd(2p) 0.000133882 - 1.918250342
444 H25 Ryd(2p) 0.000235180 - 2.078576603
445 H26 Val(1S) 0.836766503 - 0.078197205
446 H26 Ryd(2S) 0.002111841 - 0.621098251
447 H26 Ryd(3S) 0.000143940 - 2.366334985
448 H26 Ryd(2p) 0.000167268 - 2.010735654
449 H26 Ryd(2p) 0.000176767 - 1.957249306
450 H26 Ryd(2p) 0.000451150 - 2.846733188
451 H27 Val(1S) 0.835507587 - 0.079090705
452 H27 Ryd(2S) 0.002133819 - 0.622105402
453 H27 Ryd(3S) 0.000143800 - 2.366695519
454 H27 Ryd(2p) 0.000229476 - 2.016899216
455 H27 Ryd(2p) 0.000415730 - 2.868072190
456 H27 Ryd(2p) 0.000145978 - 1.933003848

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(22.73%)p3.39(77.13%)d0.01(0.13%) 0.648979303 - 0.014389521
2 BD(1)O2(C1) 2s(28.51%)p2.50(71.26%)d0.01(0.23%) 1.353575237 - -0.372959362
3 BD(1)C1(H25) 1s(25.18%)p2.97(74.75%)d0.00(0.06%) 1.177455292 - -0.071632702
4 BD(1)H25(C1) 25s(99.95%)p0.00(0.05%) 0.824473348 - 0.087262670
5 BD(1)C1(H26) 1s(26.10%)p2.83(73.83%)d0.00(0.07%) 1.180792363 - -0.081033812
6 BD(1)H26(C1) 26s(99.95%)p0.00(0.05%) 0.837175760 - 0.081305955
7 BD(1)C1(H27) 1s(26.13%)p2.83(73.81%)d0.00(0.07%) 1.181881395 - -0.081129369
8 BD(1)H27(C1) 27s(99.95%)p0.00(0.05%) 0.835916614 - 0.082204560
9 BD(1)O2(C3) 2s(33.27%)p2.00(66.54%)d0.01(0.19%) 1.372134378 - -0.390051198
10 BD(1)C3(O2) 3s(23.71%)p3.21(76.17%)d0.01(0.12%) 0.652013995 - 0.047835193
11 BD(1)C3(C4) 3s(38.65%)p1.59(61.30%)d0.00(0.05%) 1.007857433 - 0.032347666
12 BD(1)C4(C3) 4s(34.73%)p1.88(65.13%)d0.00(0.14%) 0.997704564 - 0.040541121
13 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.019066872 - -0.011392276
14 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.098521463 - -0.011113960
15 BD(1)C3(C8) 3s(37.39%)p1.67(62.55%)d0.00(0.06%) 1.013570720 - 0.036044452
16 BD(1)C8(C3) 8s(34.52%)p1.89(65.34%)d0.00(0.14%) 0.981382056 - 0.050352742
17 BD(1)C4(C5) 4s(36.68%)p1.72(63.21%)d0.00(0.11%) 1.008318087 - 0.045767446
18 BD(1)C5(C4) 5s(35.36%)p1.83(64.54%)d0.00(0.11%) 0.978729886 - 0.055535647
19 BD(1)C4(H24) 4s(28.44%)p2.52(71.52%)d0.00(0.04%) 1.188163942 - -0.025740900
20 BD(1)H24(C4) 24s(99.96%)p0.00(0.04%) 0.803101117 - 0.140743179
21 BD(1)C5(C6) 5s(37.02%)p1.70(62.89%)d0.00(0.09%) 0.999004490 - 0.066464772
22 BD(1)C6(C5) 6s(34.02%)p1.94(65.89%)d0.00(0.09%) 0.996343095 - 0.070525426
23 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.03%) 1.008986751 - 0.008050802
24 BD(2)C6(C5) 6s(0.01%)p99.99(99.95%)d3.71(0.04%) 0.962745537 - 0.035621191
25 BD(1)C5(H23) 5s(27.49%)p2.64(72.45%)d0.00(0.06%) 1.193860029 - -0.009843783
26 BD(1)H23(C5) 23s(99.97%)p0.00(0.03%) 0.801425833 - 0.161883768
27 BD(1)C6(C7) 6s(33.61%)p1.97(66.31%)d0.00(0.08%) 1.003360011 - 0.068134613
28 BD(1)C7(C6) 7s(35.87%)p1.79(64.03%)d0.00(0.10%) 0.992725338 - 0.074103065
29 BD(1)C6(C11) 6s(32.32%)p2.09(67.65%)d0.00(0.04%) 1.040788700 - 0.029924136
30 BD(1)C11(C6) 11s(27.60%)p2.62(72.30%)d0.00(0.11%) 0.967272074 - 0.061656559
31 BD(1)C7(C8) 7s(35.38%)p1.82(64.50%)d0.00(0.12%) 0.979900917 - 0.066944757
32 BD(1)C8(C7) 8s(37.09%)p1.69(62.81%)d0.00(0.10%) 1.008258308 - 0.055268615
33 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.963638996 - 0.020246491
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.056889593 - -0.000190618
35 BD(1)C7(H10) 7s(28.61%)p2.49(71.35%)d0.00(0.04%) 1.222093889 - -0.001297741
36 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.770553831 - 0.198421533
37 BD(1)C8(H9) 8s(28.24%)p2.54(71.72%)d0.00(0.04%) 1.194621150 - -0.019988286
38 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.796990905 - 0.152020808
39 BD(1)C11(O12) 11s(21.13%)p3.73(78.76%)d0.01(0.12%) 0.698728076 - 0.079560255
40 BD(1)O12(C11) 12s(28.56%)p2.49(71.21%)d0.01(0.23%) 1.317650703 - -0.256182885
41 BD(1)C11(C14) 11s(30.43%)p2.28(69.50%)d0.00(0.08%) 1.040490319 - 0.048738771
42 BD(1)C14(C11) 14s(31.42%)p2.18(68.48%)d0.00(0.11%) 0.953383403 - 0.089108809
43 BD(1)C11(H22) 11s(20.91%)p3.78(78.97%)d0.01(0.11%) 1.163196327 - 0.022434287
44 BD(1)H22(C11) 22s(99.97%)p0.00(0.03%) 0.863599542 - 0.160360395
45 BD(1)O12(H13) 12s(24.74%)p3.03(74.91%)d0.01(0.35%) 1.562887164 - -0.270246083
46 BD(1)H13(O12) 13s(99.92%)p0.00(0.08%) 0.492207856 - 0.332369565
47 BD(1)C14(C15) 14s(37.82%)p1.64(62.03%)d0.00(0.15%) 1.013426909 - 0.127590886
48 BD(1)C15(C14) 15s(40.26%)p1.48(59.68%)d0.00(0.06%) 1.004789923 - 0.125535970
49 BD(2)C14(C15) 14s(0.05%)p99.99(99.92%)d0.65(0.03%) 1.342421083 - 0.056130303
50 BD(2)C15(C14) 15s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.897476744 - 0.082357934
51 BD(1)C14(H21) 14s(30.56%)p2.27(69.38%)d0.00(0.05%) 1.171246823 - 0.063886929
52 BD(1)H21(C14) 21s(99.96%)p0.00(0.04%) 0.818250447 - 0.216601915
53 BD(1)C15(O16) 15s(28.84%)p2.46(71.05%)d0.00(0.10%) 0.717629917 - 0.171233818
54 BD(1)O16(C15) 16s(37.62%)p1.65(62.01%)d0.01(0.37%) 1.295354442 - -0.252926655
55 BD(1)C15(C17) 15s(30.80%)p2.25(69.15%)d0.00(0.05%) 0.973851799 - 0.068677221
56 BD(1)C17(C15) 17s(30.25%)p2.30(69.65%)d0.00(0.10%) 1.062934173 - 0.038869241
57 BD(1)C17(H18) 17s(22.99%)p3.35(76.92%)d0.00(0.09%) 1.185507432 - 0.016133079
58 BD(1)H18(C17) 18s(99.98%)p0.00(0.02%) 0.810025364 - 0.172461194
59 BD(1)C17(H19) 17s(23.86%)p3.19(76.05%)d0.00(0.08%) 1.176069107 - 0.017732853
60 BD(1)H19(C17) 19s(99.98%)p0.00(0.02%) 0.821017164 - 0.168404840
61 BD(1)C17(H20) 17s(22.90%)p3.36(77.01%)d0.00(0.09%) 1.183654838 - 0.016308763
62 BD(1)H20(C17) 20s(99.97%)p0.00(0.03%) 0.811243205 - 0.170748038
63 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999260875 - -10.018613346
64 CR(1)O2 s(100.00%) 1.999718213 - -18.860294545
65 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998729540 - -9.989791350
66 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999036509 - -9.918970681
67 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999042406 - -9.908505073
68 CR(1)C6 s(100.00%) 1.998965906 - -9.899139087
69 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999035156 - -9.900844193
70 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999045213 - -9.911368210
71 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999038481 - -9.938486240
72 CR(1)O12 s(100.00%) 1.999788812 - -18.724708267
73 CR(1)C14 s(100.00%)p0.00(0.00%) 1.998948771 - -9.831296543
74 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999023429 - -9.913615184
75 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999772043 - -18.656019820
76 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999300407 - -9.872102994
77 LP(1)O2 s(38.28%)p1.61(61.60%)d0.00(0.12%) 1.964405045 - -0.455534745
78 LP(2)O2 s(0.00%)p1.00(99.86%)d0.00(0.14%) 1.864438393 - -0.220537946
79 LP(1)O12 s(45.93%)p1.18(53.98%)d0.00(0.08%) 1.978532333 - -0.420924849
80 LP(2)O12 s(0.79%)p99.99(99.07%)d0.18(0.14%) 1.949782425 - -0.126151198
81 LP(1)O16 s(58.36%)p0.71(41.56%)d0.00(0.07%) 1.972753013 - -0.474992050
82 LP(2)O16 s(3.96%)p24.20(95.84%)d0.05(0.20%) 1.863837328 - -0.092912400
83 LP(3)O16 s(0.03%)p99.99(99.75%)d6.99(0.22%) 1.695466754 - -0.059193709
84 RY*(1)C1 s(20.18%)p2.54(51.28%)d1.41(28.54%) 0.002714086 - 1.245740244
85 RY*(2)C1 s(0.00%)p1.00(31.10%)d2.22(68.90%) 0.002295832 - 1.604643303
86 RY*(3)C1 s(3.42%)p26.31(90.11%)d1.89(6.47%) 0.001652479 - 0.949373316
87 RY*(4)C1 s(7.58%)p7.71(58.47%)d4.48(33.95%) 0.000410555 - 1.821356310
88 RY*(5)C1 s(0.11%)p99.99(91.04%)d78.22(8.85%) 0.000377062 - 0.724524539
89 RY*(6)C1 s(17.77%)p1.89(33.59%)d2.74(48.64%) 0.000163933 - 1.446413721
90 RY*(7)C1 s(3.04%)p20.71(62.93%)d11.20(34.03%) 0.000051239 - 2.921251940
91 RY*(8)C1 s(0.93%)p49.20(45.54%)d57.83(53.53%) 0.000031311 - 1.260522151
92 RY*(9)C1 s(57.80%)p0.57(33.03%)d0.16(9.17%) 0.000020306 - 1.305886811
93 RY*(10)C1 s(11.92%)p5.05(60.18%)d2.34(27.91%) 0.000006123 - 1.251560115
94 RY*(11)C1 s(4.45%)p19.83(88.35%)d1.62(7.20%) 0.000004740 - 2.061286628
95 RY*(12)C1 s(12.28%)p6.57(80.62%)d0.58(7.10%) 0.000002936 - 2.278101540
96 RY*(13)C1 s(94.31%)p0.04(3.96%)d0.02(1.73%) 0.000000216 - 22.275081704
97 RY*(14)C1 s(1.82%)p4.74(8.65%)d49.10(89.53%) 0.000001564 - 3.372146342
98 RY*(15)C1 s(4.16%)p6.88(28.64%)d16.15(67.20%) 0.000002086 - 2.035334588
99 RY*(16)C1 s(1.65%)p5.44(9.00%)d54.03(89.35%) 0.000001806 - 2.872476712
100 RY*(17)C1 s(1.14%)p5.88(6.68%)d81.20(92.19%) 0.000000624 - 2.707860985
101 RY*(18)C1 s(0.46%)p11.31(5.19%)d99.99(94.36%) 0.000000857 - 3.107202118
102 RY*(19)C1 s(43.07%)p0.34(14.45%)d0.99(42.48%) 0.000001517 - 1.316970046
103 RY*(20)C1 s(5.27%)p1.81(9.55%)d16.17(85.18%) 0.000002667 - 2.695973519
104 RY*(21)C1 s(8.22%)p10.41(85.56%)d0.76(6.22%) 0.000001960 - 2.563320028
105 RY*(22)C1 s(0.27%)p9.41(2.57%)d99.99(97.16%) 0.000001819 - 2.592120238
106 RY*(1)O2 s(17.60%)p4.58(80.57%)d0.10(1.83%) 0.004671452 - 0.788381962
107 RY*(2)O2 s(0.01%)p99.99(97.55%)d99.99(2.44%) 0.003537093 - 0.918723784
108 RY*(3)O2 s(1.23%)p67.84(83.18%)d12.72(15.59%) 0.001084840 - 1.461446833
109 RY*(4)O2 s(3.02%)p28.34(85.44%)d3.83(11.54%) 0.000710056 - 1.017840484
110 RY*(5)O2 s(0.57%)p99.99(58.54%)d71.55(40.88%) 0.000315771 - 1.860139893
111 RY*(6)O2 s(0.17%)p99.99(59.08%)d99.99(40.74%) 0.000252030 - 1.851579129
112 RY*(7)O2 s(57.44%)p0.21(11.99%)d0.53(30.56%) 0.000147326 - 1.876988650
113 RY*(8)O2 s(0.99%)p7.01(6.93%)d93.10(92.08%) 0.000141229 - 3.114508187
114 RY*(9)O2 s(4.39%)p15.41(67.69%)d6.36(27.91%) 0.000062317 - 3.619915306
115 RY*(10)O2 s(3.14%)p10.33(32.46%)d20.49(64.40%) 0.000042370 - 2.219832243
116 RY*(11)O2 s(8.43%)p4.22(35.59%)d6.64(55.98%) 0.000030651 - 2.393893158
117 RY*(12)O2 s(90.91%)p0.05(4.86%)d0.05(4.23%) 0.000012258 - 2.007865689
118 RY*(13)O2 s(0.40%)p75.59(30.32%)d99.99(69.28%) 0.000012887 - 3.432810187
119 RY*(14)O2 s(0.73%)p6.50(4.77%)d99.99(94.50%) 0.000003328 - 6.111650243
120 RY*(15)O2 s(0.51%)p69.97(35.88%)d99.99(63.61%) 0.000004813 - 1.998287677
121 RY*(16)O2 s(2.82%)p2.09(5.89%)d32.32(91.28%) 0.000005057 - 5.942434425
122 RY*(17)O2 s(1.26%)p76.71(96.87%)d1.48(1.87%) 0.000001661 - 4.957604881
123 RY*(18)O2 s(1.98%)p0.34(0.67%)d49.09(97.35%) 0.000000549 - 6.608254285
124 RY*(19)O2 s(0.98%)p96.12(94.39%)d4.71(4.63%) 0.000001446 - 4.923878644
125 RY*(20)O2 s(3.57%)p1.73(6.18%)d25.31(90.25%) 0.000000578 - 5.209239408
126 RY*(21)O2 s(99.70%)p0.00(0.25%)d0.00(0.05%) 0.000000047 - 49.331814003
127 RY*(22)O2 s(0.07%)p22.28(1.63%)d99.99(98.30%) 0.000000059 - 6.667192818
128 RY*(1)C3 s(0.79%)p99.99(96.41%)d3.56(2.81%) 0.006401087 - 1.429445976
129 RY*(2)C3 s(0.15%)p99.99(94.44%)d35.40(5.41%) 0.004375172 - 1.583714524
130 RY*(3)C3 s(16.46%)p0.30(4.96%)d4.77(78.58%) 0.001595804 - 1.834646617
131 RY*(4)C3 s(0.04%)p99.99(18.63%)d99.99(81.32%) 0.001209475 - 2.047355998
132 RY*(5)C3 s(41.40%)p0.07(2.99%)d1.34(55.61%) 0.000828441 - 2.444974973
133 RY*(6)C3 s(0.11%)p99.99(52.69%)d99.99(47.20%) 0.000603839 - 1.590302601
134 RY*(7)C3 s(0.41%)p83.32(34.10%)d99.99(65.49%) 0.000597253 - 3.372830016
135 RY*(8)C3 s(0.21%)p99.99(27.89%)d99.99(71.90%) 0.000534355 - 2.533389767
136 RY*(9)C3 s(26.03%)p0.72(18.72%)d2.12(55.24%) 0.000338417 - 1.944274499
137 RY*(10)C3 s(14.25%)p0.68(9.75%)d5.33(76.00%) 0.000108659 - 3.813035989
138 RY*(11)C3 s(0.30%)p99.99(38.12%)d99.99(61.58%) 0.000100753 - 1.496978787
139 RY*(12)C3 s(2.09%)p13.22(27.61%)d33.65(70.30%) 0.000088265 - 2.780392901
140 RY*(13)C3 s(18.42%)p2.94(54.08%)d1.49(27.51%) 0.000052874 - 5.510768848
141 RY*(14)C3 s(38.02%)p1.17(44.32%)d0.46(17.65%) 0.000034385 - 3.714785832
142 RY*(15)C3 s(9.66%)p6.47(62.51%)d2.88(27.83%) 0.000035399 - 1.269829900
143 RY*(16)C3 s(78.95%)p0.21(16.96%)d0.05(4.09%) 0.000003995 - 13.183798719
144 RY*(17)C3 s(23.51%)p0.63(14.84%)d2.62(61.65%) 0.000007688 - 3.502990017
145 RY*(18)C3 s(1.14%)p82.16(93.91%)d4.33(4.95%) 0.000003915 - 3.306305646
146 RY*(19)C3 s(8.02%)p7.21(57.83%)d4.26(34.15%) 0.000006491 - 1.862642115
147 RY*(20)C3 s(2.41%)p35.53(85.54%)d5.01(12.05%) 0.000006274 - 3.396936446
148 RY*(21)C3 s(17.44%)p2.24(39.14%)d2.49(43.42%) 0.000010151 - 2.128987663
149 RY*(22)C3 s(0.44%)p10.35(4.56%)d99.99(95.00%) 0.000002094 - 1.607203064
150 RY*(1)C4 s(0.49%)p99.99(87.23%)d24.89(12.27%) 0.004658616 - 1.457527472
151 RY*(2)C4 s(3.11%)p29.26(91.09%)d1.86(5.80%) 0.001744970 - 1.025396188
152 RY*(3)C4 s(2.14%)p43.30(92.63%)d2.44(5.23%) 0.001623365 - 1.219597521
153 RY*(4)C4 s(40.30%)p0.43(17.34%)d1.05(42.35%) 0.000931639 - 1.999739807
154 RY*(5)C4 s(0.06%)p99.99(7.75%)d99.99(92.20%) 0.000523074 - 2.319396850
155 RY*(6)C4 s(26.18%)p2.27(59.33%)d0.55(14.50%) 0.000306126 - 0.942782190
156 RY*(7)C4 s(29.76%)p0.34(10.23%)d2.02(60.02%) 0.000237652 - 1.689435811
157 RY*(8)C4 s(0.26%)p99.80(26.09%)d99.99(73.65%) 0.000193131 - 0.904995062
158 RY*(9)C4 s(11.25%)p3.01(33.84%)d4.88(54.91%) 0.000106287 - 4.017072255
159 RY*(10)C4 s(7.22%)p4.68(33.75%)d8.18(59.03%) 0.000073871 - 4.330927028
160 RY*(11)C4 s(2.64%)p2.20(5.80%)d34.66(91.56%) 0.000082026 - 2.277075316
161 RY*(12)C4 s(3.63%)p12.62(45.77%)d13.96(50.60%) 0.000069667 - 1.670428660
162 RY*(13)C4 s(3.24%)p16.59(53.74%)d13.28(43.02%) 0.000048857 - 3.400592336
163 RY*(14)C4 s(5.05%)p10.51(53.02%)d8.31(41.93%) 0.000037063 - 2.909251881
164 RY*(15)C4 s(61.88%)p0.29(18.15%)d0.32(19.98%) 0.000011803 - 2.190957817
165 RY*(16)C4 s(17.28%)p1.55(26.82%)d3.23(55.90%) 0.000013722 - 2.312413854
166 RY*(17)C4 s(0.17%)p99.99(86.44%)d80.67(13.39%) 0.000017881 - 1.266392830
167 RY*(18)C4 s(0.71%)p8.80(6.28%)d99.99(93.00%) 0.000002081 - 3.403427664
168 RY*(19)C4 s(6.21%)p13.74(85.36%)d1.36(8.43%) 0.000002102 - 3.977739472
169 RY*(20)C4 s(4.10%)p6.99(28.69%)d16.37(67.20%) 0.000011655 - 3.082128878
170 RY*(21)C4 s(73.98%)p0.33(24.59%)d0.02(1.43%) 0.000003955 - 15.950356377
171 RY*(22)C4 s(0.50%)p12.36(6.20%)d99.99(93.29%) 0.000000667 - 3.477103888
172 RY*(1)C5 s(0.12%)p99.99(90.90%)d72.83(8.98%) 0.006039326 - 1.508255470
173 RY*(2)C5 s(0.29%)p99.99(98.08%)d5.57(1.63%) 0.002692503 - 1.133215019
174 RY*(3)C5 s(3.27%)p26.25(85.94%)d3.29(10.78%) 0.001671054 - 0.649011877
175 RY*(4)C5 s(48.91%)p0.17(8.23%)d0.88(42.87%) 0.000767713 - 2.307300410
176 RY*(5)C5 s(1.09%)p14.87(16.28%)d75.50(82.63%) 0.000600670 - 2.460395134
177 RY*(6)C5 s(11.77%)p2.43(28.54%)d5.07(59.69%) 0.000490649 - 2.078191733
178 RY*(7)C5 s(17.65%)p1.03(18.25%)d3.63(64.10%) 0.000217347 - 2.048166647
179 RY*(8)C5 s(1.56%)p9.72(15.17%)d53.34(83.27%) 0.000154200 - 2.420494852
180 RY*(9)C5 s(8.39%)p5.00(41.98%)d5.92(49.64%) 0.000146819 - 2.226394053
181 RY*(10)C5 s(15.85%)p1.49(23.63%)d3.82(60.52%) 0.000082336 - 2.044899621
182 RY*(11)C5 s(8.27%)p2.95(24.42%)d8.14(67.31%) 0.000084036 - 1.484220413
183 RY*(12)C5 s(12.13%)p3.36(40.73%)d3.88(47.14%) 0.000048241 - 2.234240589
184 RY*(13)C5 s(2.94%)p6.38(18.73%)d26.69(78.34%) 0.000045333 - 3.289148739
185 RY*(14)C5 s(61.21%)p0.23(14.22%)d0.40(24.57%) 0.000012822 - 1.424333503
186 RY*(15)C5 s(1.31%)p56.27(73.60%)d19.19(25.10%) 0.000012313 - 1.370623646
187 RY*(16)C5 s(0.59%)p99.99(64.72%)d58.44(34.69%) 0.000005906 - 3.027172704
188 RY*(17)C5 s(92.90%)p0.02(2.08%)d0.05(5.02%) 0.000005570 - 19.629150223
189 RY*(18)C5 s(2.38%)p0.93(2.21%)d40.04(95.40%) 0.000006389 - 3.720021302
190 RY*(19)C5 s(0.71%)p99.99(89.26%)d14.19(10.03%) 0.000011737 - 1.449872282
191 RY*(20)C5 s(2.48%)p36.78(91.17%)d2.56(6.35%) 0.000007496 - 3.139994982
192 RY*(21)C5 s(6.06%)p7.86(47.64%)d7.64(46.30%) 0.000010915 - 2.736917722
193 RY*(22)C5 s(0.25%)p17.53(4.39%)d99.99(95.36%) 0.000004095 - 3.378139880
194 RY*(1)C6 s(20.75%)p3.52(73.15%)d0.29(6.10%) 0.008558996 - 1.295365391
195 RY*(2)C6 s(32.77%)p1.93(63.38%)d0.12(3.85%) 0.004613493 - 1.008037883
196 RY*(3)C6 s(22.03%)p3.34(73.68%)d0.19(4.29%) 0.003854012 - 0.962595212
197 RY*(4)C6 s(37.68%)p1.59(60.08%)d0.06(2.24%) 0.002316340 - 1.124034489
198 RY*(5)C6 s(66.94%)p0.33(21.84%)d0.17(11.22%) 0.001456089 - 1.211776211
199 RY*(6)C6 s(0.99%)p10.08(9.97%)d90.07(89.04%) 0.000627730 - 2.578429094
200 RY*(7)C6 s(5.20%)p3.83(19.92%)d14.41(74.89%) 0.000503542 - 3.123802856
201 RY*(8)C6 s(0.82%)p5.57(4.55%)d99.99(94.63%) 0.000404628 - 3.347384361
202 RY*(9)C6 s(0.87%)p13.23(11.49%)d99.99(87.64%) 0.000312531 - 1.932885298
203 RY*(10)C6 s(2.57%)p8.01(20.57%)d29.94(76.86%) 0.000197786 - 3.005361477
204 RY*(11)C6 s(1.34%)p35.45(47.50%)d38.18(51.16%) 0.000140282 - 1.977717725
205 RY*(12)C6 s(1.65%)p12.99(21.39%)d46.72(76.96%) 0.000079994 - 3.197535000
206 RY*(13)C6 s(5.25%)p10.16(53.37%)d7.87(41.37%) 0.000074249 - 1.635936288
207 RY*(14)C6 s(0.07%)p99.99(53.58%)d99.99(46.35%) 0.000050837 - 2.314988410
208 RY*(15)C6 s(2.08%)p10.27(21.37%)d36.77(76.55%) 0.000028390 - 2.851022753
209 RY*(16)C6 s(3.65%)p22.78(83.10%)d3.63(13.25%) 0.000031962 - 1.794818500
210 RY*(17)C6 s(2.54%)p27.79(70.68%)d10.53(26.78%) 0.000033860 - 3.211307429
211 RY*(18)C6 s(1.58%)p40.44(63.72%)d22.02(34.70%) 0.000036337 - 3.537789319
212 RY*(19)C6 s(90.44%)p0.07(5.89%)d0.04(3.67%) 0.000002919 - 19.836711346
213 RY*(20)C6 s(0.20%)p99.99(83.60%)d79.08(16.19%) 0.000003791 - 3.137462356
214 RY*(21)C6 s(0.32%)p99.99(33.32%)d99.99(66.36%) 0.000004299 - 1.745733131
215 RY*(22)C6 s(0.32%)p12.78(4.03%)d99.99(95.65%) 0.000003195 - 3.651470287
216 RY*(1)C7 s(0.08%)p99.99(90.79%)d99.99(9.12%) 0.006174373 - 1.497659182
217 RY*(2)C7 s(0.13%)p99.99(97.23%)d20.13(2.64%) 0.003019125 - 1.118762350
218 RY*(3)C7 s(2.17%)p40.43(87.93%)d4.55(9.89%) 0.001575827 - 0.728279148
219 RY*(4)C7 s(43.00%)p0.23(9.82%)d1.10(47.19%) 0.000725470 - 2.046832486
220 RY*(5)C7 s(20.54%)p2.04(41.98%)d1.82(37.48%) 0.000560672 - 1.253537698
221 RY*(6)C7 s(11.01%)p1.05(11.59%)d7.03(77.40%) 0.000485300 - 2.451433019
222 RY*(7)C7 s(4.25%)p5.15(21.86%)d17.39(73.89%) 0.000386635 - 2.420462354
223 RY*(8)C7 s(4.20%)p7.33(30.78%)d15.47(65.02%) 0.000241910 - 2.297167832
224 RY*(9)C7 s(6.97%)p7.51(52.28%)d5.85(40.75%) 0.000146765 - 1.968071371
225 RY*(10)C7 s(3.99%)p12.97(51.73%)d11.11(44.29%) 0.000122794 - 1.809059263
226 RY*(11)C7 s(7.05%)p5.52(38.92%)d7.66(54.03%) 0.000082951 - 1.255412654
227 RY*(12)C7 s(10.70%)p3.10(33.20%)d5.24(56.10%) 0.000067030 - 2.122811599
228 RY*(13)C7 s(4.74%)p2.91(13.81%)d17.19(81.45%) 0.000038839 - 3.622184822
229 RY*(14)C7 s(6.28%)p9.66(60.71%)d5.25(33.00%) 0.000041962 - 3.839144391
230 RY*(15)C7 s(4.58%)p17.93(82.13%)d2.90(13.29%) 0.000015895 - 3.419352720
231 RY*(16)C7 s(5.48%)p3.09(16.95%)d14.15(77.57%) 0.000010202 - 2.820540521
232 RY*(17)C7 s(1.88%)p16.71(31.40%)d35.51(66.72%) 0.000013234 - 2.713017731
233 RY*(18)C7 s(0.51%)p9.67(4.89%)d99.99(94.60%) 0.000003295 - 3.530605253
234 RY*(19)C7 s(84.73%)p0.13(10.77%)d0.05(4.50%) 0.000002108 - 15.071075477
235 RY*(20)C7 s(3.91%)p23.52(92.08%)d1.02(4.00%) 0.000006425 - 3.432557983
236 RY*(21)C7 s(73.37%)p0.23(16.91%)d0.13(9.72%) 0.000003831 - 3.533633727
237 RY*(22)C7 s(0.55%)p4.36(2.39%)d99.99(97.06%) 0.000007254 - 3.130211698
238 RY*(1)C8 s(0.22%)p99.99(87.67%)d56.07(12.11%) 0.006020593 - 1.453696453
239 RY*(2)C8 s(1.97%)p47.90(94.39%)d1.85(3.64%) 0.002565789 - 1.283480961
240 RY*(3)C8 s(0.67%)p99.99(84.09%)d22.60(15.24%) 0.001202153 - 0.651988614
241 RY*(4)C8 s(49.50%)p0.19(9.18%)d0.83(41.32%) 0.000927516 - 2.071942313
242 RY*(5)C8 s(1.86%)p5.14(9.56%)d47.57(88.57%) 0.000401722 - 2.523910408
243 RY*(6)C8 s(1.77%)p20.73(36.72%)d34.72(61.51%) 0.000314199 - 2.879370925
244 RY*(7)C8 s(14.82%)p1.83(27.15%)d3.92(58.03%) 0.000167492 - 1.610736692
245 RY*(8)C8 s(13.79%)p1.57(21.61%)d4.68(64.59%) 0.000133343 - 1.939182049
246 RY*(9)C8 s(3.96%)p3.18(12.57%)d21.09(83.47%) 0.000102217 - 2.187243841
247 RY*(10)C8 s(1.12%)p52.08(58.36%)d36.16(40.52%) 0.000079125 - 1.907874252
248 RY*(11)C8 s(25.56%)p0.87(22.33%)d2.04(52.12%) 0.000077447 - 2.290597800
249 RY*(12)C8 s(22.22%)p2.53(56.26%)d0.97(21.53%) 0.000052596 - 2.455377676
250 RY*(13)C8 s(2.69%)p20.99(56.49%)d15.17(40.82%) 0.000030480 - 2.466648046
251 RY*(14)C8 s(0.76%)p78.07(59.30%)d52.58(39.94%) 0.000015527 - 1.767222679
252 RY*(15)C8 s(0.57%)p99.99(63.45%)d62.86(35.98%) 0.000025279 - 1.809275312
253 RY*(16)C8 s(93.69%)p0.03(2.56%)d0.04(3.75%) 0.000003629 - 20.074346680
254 RY*(17)C8 s(12.15%)p1.50(18.21%)d5.73(69.64%) 0.000004284 - 2.620745124
255 RY*(18)C8 s(1.76%)p7.87(13.83%)d48.04(84.42%) 0.000006172 - 3.230807256
256 RY*(19)C8 s(22.00%)p3.29(72.47%)d0.25(5.53%) 0.000009967 - 2.621633545
257 RY*(20)C8 s(1.79%)p10.43(18.63%)d44.58(79.59%) 0.000006533 - 1.870761124
258 RY*(21)C8 s(24.49%)p2.86(69.98%)d0.23(5.53%) 0.000007119 - 2.480539696
259 RY*(22)C8 s(2.81%)p1.91(5.36%)d32.72(91.84%) 0.000001481 - 3.283298423
260 RY*(1)H9 s(99.88%)p0.00(0.12%) 0.001043707 - 1.574140330
261 RY*(2)H9 s(0.07%)p99.99(99.93%) 0.000222425 - 2.065843778
262 RY*(3)H9 s(94.23%)p0.06(5.77%) 0.000162136 - 1.886277734
263 RY*(4)H9 s(0.19%)p99.99(99.81%) 0.000043708 - 2.753959281
264 RY*(5)H9 s(5.67%)p16.62(94.33%) 0.000050165 - 2.811216789
265 RY*(1)H10 s(98.77%)p0.01(1.23%) 0.001715799 - 1.679133931
266 RY*(2)H10 s(89.34%)p0.12(10.66%) 0.000260044 - 1.817129716
267 RY*(3)H10 s(7.50%)p12.33(92.50%) 0.000182002 - 2.101473196
268 RY*(4)H10 s(2.19%)p44.68(97.81%) 0.000068460 - 2.809038215
269 RY*(5)H10 s(2.24%)p43.64(97.76%) 0.000050803 - 2.866586402
270 RY*(1)C11 s(1.47%)p64.20(94.29%)d2.89(4.25%) 0.007168920 - 1.169311577
271 RY*(2)C11 s(5.98%)p13.43(80.25%)d2.30(13.77%) 0.005186876 - 1.120362974
272 RY*(3)C11 s(6.42%)p13.10(84.09%)d1.48(9.49%) 0.003278928 - 1.271520489
273 RY*(4)C11 s(31.23%)p1.04(32.37%)d1.17(36.41%) 0.002246828 - 1.474570625
274 RY*(5)C11 s(9.61%)p3.58(34.45%)d5.82(55.94%) 0.001108713 - 1.706940008
275 RY*(6)C11 s(3.52%)p5.70(20.08%)d21.70(76.40%) 0.000612919 - 2.037697244
276 RY*(7)C11 s(16.69%)p1.52(25.31%)d3.47(58.00%) 0.000492207 - 2.572714121
277 RY*(8)C11 s(14.20%)p2.05(29.13%)d3.99(56.67%) 0.000291552 - 2.743155585
278 RY*(9)C11 s(5.44%)p1.17(6.39%)d16.20(88.17%) 0.000283509 - 2.354265775
279 RY*(10)C11 s(1.49%)p16.56(24.70%)d49.50(73.81%) 0.000183039 - 2.504958476
280 RY*(11)C11 s(0.68%)p51.67(35.24%)d93.94(64.07%) 0.000100956 - 2.283080182
281 RY*(12)C11 s(3.98%)p14.14(56.31%)d9.97(39.71%) 0.000110757 - 1.638308252
282 RY*(13)C11 s(7.70%)p3.69(28.42%)d8.30(63.88%) 0.000058272 - 3.087791151
283 RY*(14)C11 s(12.15%)p3.78(45.88%)d3.45(41.97%) 0.000025307 - 4.156693786
284 RY*(15)C11 s(0.82%)p92.11(75.55%)d28.81(23.63%) 0.000022526 - 1.732901234
285 RY*(16)C11 s(1.53%)p42.23(64.68%)d22.06(33.78%) 0.000017788 - 3.442351888
286 RY*(17)C11 s(2.36%)p14.49(34.21%)d26.87(63.43%) 0.000011301 - 2.001861562
287 RY*(18)C11 s(1.15%)p19.74(22.74%)d66.06(76.10%) 0.000005587 - 2.965473100
288 RY*(19)C11 s(90.28%)p0.04(3.33%)d0.07(6.39%) 0.000001527 - 19.875371991
289 RY*(20)C11 s(0.58%)p99.99(67.87%)d54.22(31.55%) 0.000003956 - 2.963713222
290 RY*(21)C11 s(1.90%)p11.34(21.55%)d40.28(76.55%) 0.000010921 - 2.980072366
291 RY*(22)C11 s(80.76%)p0.17(13.63%)d0.07(5.61%) 0.000005485 - 2.013649901
292 RY*(1)O12 s(6.86%)p13.02(89.33%)d0.56(3.81%) 0.002298319 - 0.689854686
293 RY*(2)O12 s(84.09%)p0.15(12.60%)d0.04(3.32%) 0.001510585 - 0.838265987
294 RY*(3)O12 s(2.91%)p28.83(83.87%)d4.54(13.22%) 0.001021433 - 1.101018394
295 RY*(4)O12 s(5.69%)p8.47(48.19%)d8.11(46.12%) 0.000295035 - 1.697784989
296 RY*(5)O12 s(6.76%)p6.40(43.26%)d7.40(49.98%) 0.000227158 - 1.716629158
297 RY*(6)O12 s(3.63%)p3.77(13.69%)d22.76(82.67%) 0.000111221 - 2.527718131
298 RY*(7)O12 s(0.77%)p69.35(53.18%)d60.06(46.06%) 0.000064998 - 1.980813247
299 RY*(8)O12 s(1.31%)p66.49(87.01%)d8.93(11.68%) 0.000071226 - 1.575722368
300 RY*(9)O12 s(1.20%)p10.70(12.86%)d71.49(85.94%) 0.000045357 - 2.368540967
301 RY*(10)O12 s(0.84%)p44.06(37.09%)d73.73(62.07%) 0.000029336 - 2.686573806
302 RY*(11)O12 s(0.95%)p81.26(77.18%)d23.03(21.87%) 0.000016534 - 2.201321143
303 RY*(12)O12 s(0.62%)p82.32(51.37%)d76.92(48.00%) 0.000012273 - 1.864480724
304 RY*(13)O12 s(99.84%)p0.00(0.11%)d0.00(0.05%) 0.000000026 - 49.632866723
305 RY*(14)O12 s(0.06%)p99.99(6.80%)d99.99(93.14%) 0.000001663 - 6.152523686
306 RY*(15)O12 s(0.00%)p1.00(99.43%)d0.01(0.57%) 0.000000875 - 5.134498636
307 RY*(16)O12 s(0.03%)p73.50(2.20%)d99.99(97.77%) 0.000000531 - 6.724079610
308 RY*(17)O12 s(1.30%)p56.25(73.12%)d19.68(25.58%) 0.000002524 - 4.435974539
309 RY*(18)O12 s(0.00%)p1.00(6.79%)d13.74(93.21%) 0.000000571 - 6.327737535
310 RY*(19)O12 s(0.48%)p99.99(96.85%)d5.57(2.67%) 0.000003549 - 5.209717228
311 RY*(20)O12 s(0.01%)p1.00(4.27%)d22.43(95.72%) 0.000001708 - 6.853957368
312 RY*(21)O12 s(82.59%)p0.01(0.71%)d0.20(16.70%) 0.000007447 - 2.597502506
313 RY*(22)O12 s(0.02%)p40.58(0.94%)d99.99(99.04%) 0.000000186 - 6.899901278
314 RY*(1)H13 s(95.66%)p0.05(4.34%) 0.003682887 - 2.259826015
315 RY*(2)H13 s(0.02%)p99.99(99.98%) 0.000474255 - 2.223559492
316 RY*(3)H13 s(2.23%)p43.86(97.77%) 0.000352920 - 2.809324642
317 RY*(4)H13 s(53.63%)p0.86(46.37%) 0.000212923 - 2.442870614
318 RY*(5)H13 s(48.55%)p1.06(51.45%) 0.000072473 - 1.807423442
319 RY*(1)C14 s(2.14%)p43.91(93.92%)d1.84(3.94%) 0.004864718 - 0.618158098
320 RY*(2)C14 s(3.95%)p20.12(79.50%)d4.19(16.55%) 0.002779073 - 1.468359039
321 RY*(3)C14 s(4.06%)p21.65(87.91%)d1.98(8.04%) 0.001543800 - 1.062109180
322 RY*(4)C14 s(50.40%)p0.10(4.89%)d0.89(44.70%) 0.000989979 - 1.260759927
323 RY*(5)C14 s(12.59%)p2.07(26.03%)d4.88(61.38%) 0.000651452 - 1.528511278
324 RY*(6)C14 s(20.68%)p0.66(13.63%)d3.18(65.69%) 0.000428228 - 1.929419620
325 RY*(7)C14 s(13.86%)p1.96(27.14%)d4.26(59.00%) 0.000219061 - 2.568344398
326 RY*(8)C14 s(2.11%)p18.88(39.89%)d27.45(58.00%) 0.000162874 - 2.342863673
327 RY*(9)C14 s(9.69%)p5.86(56.81%)d3.46(33.51%) 0.000112273 - 2.432827736
328 RY*(10)C14 s(0.95%)p39.67(37.66%)d64.66(61.39%) 0.000088103 - 1.615752781
329 RY*(11)C14 s(3.13%)p14.04(43.88%)d16.95(52.99%) 0.000089959 - 3.290161031
330 RY*(12)C14 s(25.03%)p0.88(21.93%)d2.12(53.04%) 0.000056761 - 2.740041568
331 RY*(13)C14 s(1.13%)p40.93(46.06%)d46.94(52.82%) 0.000061672 - 2.050221773
332 RY*(14)C14 s(1.00%)p41.05(41.00%)d58.09(58.00%) 0.000061763 - 2.435946402
333 RY*(15)C14 s(4.94%)p16.59(81.90%)d2.67(13.17%) 0.000024439 - 1.381226449
334 RY*(16)C14 s(0.90%)p4.19(3.77%)d99.99(95.33%) 0.000002130 - 3.502575593
335 RY*(17)C14 s(38.06%)p0.30(11.58%)d1.32(50.36%) 0.000009379 - 2.003942872
336 RY*(18)C14 s(1.18%)p2.59(3.05%)d81.39(95.78%) 0.000000508 - 3.612607266
337 RY*(19)C14 s(0.36%)p99.99(95.20%)d12.47(4.45%) 0.000006586 - 2.980748446
338 RY*(20)C14 s(1.04%)p69.17(71.71%)d26.29(27.25%) 0.000003523 - 3.116932197
339 RY*(21)C14 s(96.40%)p0.02(1.95%)d0.02(1.65%) 0.000000882 - 22.079740360
340 RY*(22)C14 s(6.57%)p1.64(10.80%)d12.58(82.63%) 0.000006309 - 1.559394225
341 RY*(1)C15 s(6.94%)p13.25(91.97%)d0.16(1.09%) 0.013230545 - 1.164845719
342 RY*(2)C15 s(7.05%)p11.87(83.60%)d1.33(9.36%) 0.005261829 - 1.677331669
343 RY*(3)C15 s(4.22%)p11.49(48.45%)d11.22(47.33%) 0.002473284 - 1.838282082
344 RY*(4)C15 s(0.65%)p49.38(31.88%)d99.99(67.48%) 0.001898324 - 2.349110975
345 RY*(5)C15 s(12.62%)p3.84(48.48%)d3.08(38.90%) 0.001335191 - 1.658875048
346 RY*(6)C15 s(26.50%)p1.20(31.83%)d1.57(41.67%) 0.001228401 - 1.821771306
347 RY*(7)C15 s(2.83%)p4.75(13.45%)d29.57(83.72%) 0.000483311 - 2.840910738
348 RY*(8)C15 s(11.29%)p2.85(32.23%)d5.00(56.48%) 0.000303715 - 1.649181047
349 RY*(9)C15 s(46.26%)p0.54(24.76%)d0.63(28.98%) 0.000274589 - 3.130990202
350 RY*(10)C15 s(6.75%)p5.26(35.49%)d8.56(57.76%) 0.000089339 - 2.118301045
351 RY*(11)C15 s(40.00%)p0.42(16.63%)d1.08(43.37%) 0.000062418 - 3.175579835
352 RY*(12)C15 s(3.20%)p13.12(41.99%)d17.13(54.81%) 0.000039563 - 2.448723075
353 RY*(13)C15 s(1.70%)p18.01(30.53%)d39.98(67.78%) 0.000037347 - 1.917752709
354 RY*(14)C15 s(9.79%)p1.01(9.90%)d8.20(80.31%) 0.000026277 - 2.059701250
355 RY*(15)C15 s(92.85%)p0.03(3.17%)d0.04(3.98%) 0.000002997 - 18.159221867
356 RY*(16)C15 s(1.05%)p77.81(81.35%)d16.83(17.60%) 0.000004427 - 0.924071499
357 RY*(17)C15 s(19.02%)p0.61(11.67%)d3.64(69.31%) 0.000004386 - 2.745475058
358 RY*(18)C15 s(0.54%)p12.63(6.83%)d99.99(92.63%) 0.000005378 - 2.132680691
359 RY*(19)C15 s(0.48%)p99.99(88.27%)d23.40(11.25%) 0.000002339 - 2.877839772
360 RY*(20)C15 s(0.19%)p99.99(71.14%)d99.99(28.67%) 0.000005496 - 2.910099408
361 RY*(21)C15 s(3.21%)p5.16(16.57%)d24.98(80.22%) 0.000008000 - 3.066579162
362 RY*(22)C15 s(2.96%)p27.06(80.02%)d5.76(17.02%) 0.000007806 - 3.239716042
363 RY*(1)O16 s(4.38%)p21.56(94.39%)d0.28(1.23%) 0.004823947 - 0.777234159
364 RY*(2)O16 s(3.39%)p27.89(94.49%)d0.63(2.12%) 0.003177793 - 0.908762866
365 RY*(3)O16 s(24.94%)p2.56(63.80%)d0.45(11.26%) 0.000791604 - 1.176918100
366 RY*(4)O16 s(43.31%)p1.00(43.14%)d0.31(13.55%) 0.000543841 - 1.244634107
367 RY*(5)O16 s(3.79%)p2.61(9.89%)d22.76(86.31%) 0.000146867 - 2.422424668
368 RY*(6)O16 s(39.05%)p0.49(19.08%)d1.07(41.87%) 0.000131117 - 1.871717206
369 RY*(7)O16 s(18.34%)p0.69(12.67%)d3.76(68.99%) 0.000092873 - 2.456620513
370 RY*(8)O16 s(3.31%)p9.31(30.85%)d19.88(65.84%) 0.000036412 - 1.804296774
371 RY*(9)O16 s(6.53%)p9.83(64.14%)d4.49(29.33%) 0.000042267 - 3.385995351
372 RY*(10)O16 s(0.87%)p63.88(55.35%)d50.52(43.78%) 0.000006740 - 1.749297018
373 RY*(11)O16 s(1.33%)p69.40(92.38%)d4.73(6.29%) 0.000003796 - 1.428858867
374 RY*(12)O16 s(0.00%)p1.00(99.08%)d0.01(0.92%) 0.000000639 - 5.177444564
375 RY*(13)O16 s(0.92%)p99.99(94.97%)d4.46(4.11%) 0.000004108 - 5.068501343
376 RY*(14)O16 s(0.56%)p1.68(0.94%)d99.99(98.50%) 0.000000729 - 6.964228183
377 RY*(15)O16 s(99.88%)p0.00(0.11%)d0.00(0.01%) 0.000000037 - 49.793240336
378 RY*(16)O16 s(0.01%)p61.28(0.69%)d99.99(99.30%) 0.000000209 - 6.983065832
379 RY*(17)O16 s(44.96%)p0.69(30.87%)d0.54(24.17%) 0.000007655 - 1.433479086
380 RY*(18)O16 s(0.17%)p7.26(1.21%)d99.99(98.62%) 0.000000534 - 6.960115982
381 RY*(19)O16 s(0.12%)p99.99(80.85%)d99.99(19.03%) 0.000007360 - 4.351806598
382 RY*(20)O16 s(0.99%)p0.98(0.97%)d99.08(98.04%) 0.000000277 - 6.868496701
383 RY*(21)O16 s(3.07%)p3.52(10.79%)d28.08(86.14%) 0.000006653 - 1.963291180
384 RY*(22)O16 s(0.11%)p1.75(0.19%)d99.99(99.70%) 0.000001157 - 6.982171518
385 RY*(1)C17 s(4.65%)p19.48(90.48%)d1.05(4.87%) 0.004231297 - 0.749815023
386 RY*(2)C17 s(18.89%)p3.74(70.60%)d0.56(10.50%) 0.001782892 - 0.748381694
387 RY*(3)C17 s(0.38%)p99.99(83.10%)d43.16(16.52%) 0.001426515 - 0.611628382
388 RY*(4)C17 s(2.56%)p6.53(16.72%)d31.52(80.72%) 0.000518329 - 1.517202181
389 RY*(5)C17 s(24.97%)p0.99(24.67%)d2.02(50.37%) 0.000491888 - 1.256720652
390 RY*(6)C17 s(3.90%)p13.94(54.42%)d10.68(41.68%) 0.000128551 - 2.407404554
391 RY*(7)C17 s(21.86%)p1.07(23.46%)d2.50(54.68%) 0.000109210 - 1.475997476
392 RY*(8)C17 s(20.62%)p2.68(55.27%)d1.17(24.11%) 0.000066871 - 2.076286519
393 RY*(9)C17 s(7.39%)p7.42(54.86%)d5.11(37.75%) 0.000027114 - 1.351356468
394 RY*(10)C17 s(8.52%)p8.85(75.33%)d1.90(16.15%) 0.000002223 - 3.001765809
395 RY*(11)C17 s(2.53%)p37.47(94.65%)d1.12(2.83%) 0.000006350 - 0.812029766
396 RY*(12)C17 s(5.38%)p14.84(79.91%)d2.73(14.71%) 0.000001574 - 2.750375093
397 RY*(13)C17 s(26.00%)p1.20(31.21%)d1.65(42.79%) 0.000006264 - 1.429491274
398 RY*(14)C17 s(2.64%)p1.19(3.15%)d35.67(94.21%) 0.000004010 - 3.367080455
399 RY*(15)C17 s(11.03%)p1.71(18.81%)d6.36(70.16%) 0.000004942 - 1.843544624
400 RY*(16)C17 s(1.08%)p3.23(3.48%)d88.63(95.44%) 0.000001077 - 3.196098240
401 RY*(17)C17 s(4.39%)p9.33(40.97%)d12.44(54.64%) 0.000002338 - 1.359647277
402 RY*(18)C17 s(7.86%)p0.62(4.90%)d11.11(87.24%) 0.000001916 - 3.219052092
403 RY*(19)C17 s(97.51%)p0.02(1.78%)d0.01(0.71%) 0.000000124 - 22.344256991
404 RY*(20)C17 s(10.02%)p0.98(9.79%)d8.00(80.19%) 0.000002474 - 2.983441882
405 RY*(21)C17 s(17.79%)p3.40(60.47%)d1.22(21.73%) 0.000003719 - 2.241004566
406 RY*(22)C17 s(0.04%)p59.77(2.32%)d99.99(97.64%) 0.000000521 - 3.113695642
407 RY*(1)H18 s(99.73%)p0.00(0.27%) 0.002024944 - 0.841066688
408 RY*(2)H18 s(62.17%)p0.61(37.83%) 0.000214715 - 2.150994516
409 RY*(3)H18 s(13.97%)p6.16(86.03%) 0.000099836 - 2.317806280
410 RY*(4)H18 s(20.12%)p3.97(79.88%) 0.000085285 - 2.406039310
411 RY*(5)H18 s(4.04%)p23.78(95.96%) 0.000058518 - 2.627125411
412 RY*(1)H19 s(98.97%)p0.01(1.03%) 0.001530543 - 0.770415109
413 RY*(2)H19 s(42.25%)p1.37(57.75%) 0.000122325 - 2.238807465
414 RY*(3)H19 s(1.76%)p55.72(98.24%) 0.000088476 - 2.103285077
415 RY*(4)H19 s(55.04%)p0.82(44.96%) 0.000070376 - 2.512333098
416 RY*(5)H19 s(2.00%)p49.01(98.00%) 0.000042642 - 2.776579885
417 RY*(1)H20 s(99.65%)p0.00(0.35%) 0.001969397 - 0.831396745
418 RY*(2)H20 s(55.86%)p0.79(44.14%) 0.000202262 - 2.144591853
419 RY*(3)H20 s(13.40%)p6.46(86.60%) 0.000098298 - 2.323050766
420 RY*(4)H20 s(22.28%)p3.49(77.72%) 0.000076919 - 2.521868148
421 RY*(5)H20 s(8.84%)p10.32(91.16%) 0.000058862 - 2.512949721
422 RY*(1)H21 s(93.85%)p0.07(6.15%) 0.000698548 - 1.369072069
423 RY*(2)H21 s(35.41%)p1.82(64.59%) 0.000363104 - 2.221194873
424 RY*(3)H21 s(67.59%)p0.48(32.41%) 0.000151919 - 1.976264481
425 RY*(4)H21 s(1.88%)p52.08(98.12%) 0.000049714 - 3.037612886
426 RY*(5)H21 s(1.31%)p75.42(98.69%) 0.000048602 - 2.726473857
427 RY*(1)H22 s(99.24%)p0.01(0.76%) 0.003693398 - 0.593070166
428 RY*(2)H22 s(56.34%)p0.77(43.66%) 0.000196424 - 2.562523743
429 RY*(3)H22 s(3.26%)p29.67(96.74%) 0.000146211 - 2.532865523
430 RY*(4)H22 s(40.77%)p1.45(59.23%) 0.000111425 - 2.423043011
431 RY*(5)H22 s(0.41%)p99.99(99.59%) 0.000047184 - 3.118623570
432 RY*(1)H23 s(99.45%)p0.01(0.55%) 0.002294207 - 0.657224745
433 RY*(2)H23 s(95.30%)p0.05(4.70%) 0.000319145 - 2.468102929
434 RY*(3)H23 s(1.33%)p74.21(98.67%) 0.000211620 - 2.087699827
435 RY*(4)H23 s(1.53%)p64.19(98.47%) 0.000056476 - 2.903720244
436 RY*(5)H23 s(2.41%)p40.54(97.59%) 0.000037512 - 2.879641071
437 RY*(1)H24 s(98.87%)p0.01(1.13%) 0.000968358 - 1.337447076
438 RY*(2)H24 s(0.24%)p99.99(99.76%) 0.000260502 - 2.059561782
439 RY*(3)H24 s(99.22%)p0.01(0.78%) 0.000167414 - 1.880950347
440 RY*(4)H24 s(0.40%)p99.99(99.60%) 0.000057182 - 3.035610630
441 RY*(5)H24 s(1.30%)p75.67(98.70%) 0.000040716 - 2.720917180
442 RY*(1)H25 s(93.44%)p0.07(6.56%) 0.000515009 - 0.654701804
443 RY*(2)H25 s(68.22%)p0.47(31.78%) 0.000161966 - 2.167585978
444 RY*(3)H25 s(0.00%)p1.00(100.00%) 0.000138804 - 1.889020210
445 RY*(4)H25 s(34.65%)p1.89(65.35%) 0.000056145 - 2.157112733
446 RY*(5)H25 s(3.73%)p25.79(96.27%) 0.000018245 - 2.772025160
447 RY*(1)H26 s(97.88%)p0.02(2.12%) 0.002182494 - 0.641945764
448 RY*(2)H26 s(40.87%)p1.45(59.13%) 0.000225998 - 2.169511460
449 RY*(3)H26 s(13.42%)p6.45(86.58%) 0.000108860 - 2.011039816
450 RY*(4)H26 s(45.70%)p1.19(54.30%) 0.000084025 - 2.060555475
451 RY*(5)H26 s(2.18%)p44.86(97.82%) 0.000040331 - 2.915990117
452 RY*(1)H27 s(98.04%)p0.02(1.96%) 0.002201711 - 0.640934503
453 RY*(2)H27 s(41.25%)p1.42(58.75%) 0.000224276 - 2.169435777
454 RY*(3)H27 s(11.62%)p7.61(88.38%) 0.000108801 - 2.006788127
455 RY*(4)H27 s(46.95%)p1.13(53.05%) 0.000085046 - 2.068830612
456 RY*(5)H27 s(2.20%)p44.53(97.80%) 0.000039942 - 2.917673302

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 601, 602 1.993635968 - -0.740519060
2 BD(1)C1-H25 603, 604 1.991446890 - -0.448566172
3 BD(1)C1-H26 605, 606 1.994861494 - -0.448848590
4 BD(1)C1-H27 607, 608 1.994860306 - -0.448678944
5 BD(1)O2-C3 609, 610 1.990661786 - -0.779872643
6 BD(1)C3-C4 611, 612 1.976672742 - -0.601927892
7 BD(2)C3-C4 613, 614 1.707366504 - -0.154219864
8 BD(1)C3-C8 615, 616 1.971640328 - -0.588785985
9 BD(1)C4-C5 617, 618 1.972415404 - -0.578823995
10 BD(1)C4-H24 619, 620 1.976485885 - -0.418300483
11 BD(1)C5-C6 621, 622 1.973527846 - -0.571673377
12 BD(2)C5-C6 623, 624 1.654881516 - -0.123524848
13 BD(1)C5-H23 625, 626 1.978699094 - -0.395061563
14 BD(1)C6-C7 627, 628 1.971017315 - -0.559562356
15 BD(1)C6-C11 629, 630 1.972344226 - -0.468939255
16 BD(1)C7-C8 631, 632 1.974737998 - -0.579868126
17 BD(2)C7-C8 633, 634 1.700488074 - -0.133346100
18 BD(1)C7-H10 635, 636 1.976138115 - -0.380091993
19 BD(1)C8-H9 637, 638 1.977008366 - -0.403807668
20 BD(1)C11-O12 639, 640 1.990669808 - -0.633726952
21 BD(1)C11-C14 641, 642 1.966657093 - -0.444181039
22 BD(1)C11-H22 643, 644 1.967889641 - -0.326612901
23 BD(1)O12-H13 645, 646 1.987126396 - -0.526607236
24 BD(1)C14-C15 647, 648 1.982020613 - -0.533344873
25 BD(2)C14-C15 649, 650 1.922595994 - -0.076094891
26 BD(1)C14-H21 651, 652 1.976599872 - -0.336809039
27 BD(1)C15-O16 653, 654 1.992772412 - -0.766902260
28 BD(1)C15-C17 655, 656 1.985246735 - -0.445757612
29 BD(1)C17-H18 657, 658 1.983270015 - -0.348512758
30 BD(1)C17-H19 659, 660 1.989461188 - -0.355239130
31 BD(1)C17-H20 661, 662 1.982796752 - -0.348788019
32 CR(1)C1 663 1.999260875 - -10.018613346
33 CR(1)O2 664 1.999718213 - -18.860294545
34 CR(1)C3 665 1.998729540 - -9.989791350
35 CR(1)C4 666 1.999036509 - -9.918970681
36 CR(1)C5 667 1.999042406 - -9.908505073
37 CR(1)C6 668 1.998965906 - -9.899139087
38 CR(1)C7 669 1.999035156 - -9.900844193
39 CR(1)C8 670 1.999045213 - -9.911368210
40 CR(1)C11 671 1.999038481 - -9.938486240
41 CR(1)O12 672 1.999788812 - -18.724708267
42 CR(1)C14 673 1.998948771 - -9.831296543
43 CR(1)C15 674 1.999023429 - -9.913615184
44 CR(1)O16 675 1.999772043 - -18.656019820
45 CR(1)C17 676 1.999300407 - -9.872102994
46 LP(1)O2 677 1.964405044 - -0.455534745
47 LP(2)O2 678 1.864438393 - -0.220537946
48 LP(1)O12 679 1.978532333 - -0.420924849
49 LP(2)O12 680 1.949782425 - -0.126151198
50 LP(1)O16 681 1.972753012 - -0.474992049
51 LP(2)O16 682 1.863837328 - -0.092912400
52 LP(3)O16 683 1.695466754 - -0.059193709
53 RY*(1)C1 684 0.002714086 - 1.245740244
54 RY*(2)C1 685 0.002295832 - 1.604643303
55 RY*(3)C1 686 0.001652479 - 0.949373316
56 RY*(4)C1 687 0.000410555 - 1.821356310
57 RY*(5)C1 688 0.000377062 - 0.724524539
58 RY*(6)C1 689 0.000163933 - 1.446413721
59 RY*(7)C1 690 0.000051239 - 2.921251940
60 RY*(8)C1 691 0.000031311 - 1.260522151
61 RY*(9)C1 692 0.000020306 - 1.305886811
62 RY*(10)C1 693 0.000006123 - 1.251560115
63 RY*(11)C1 694 0.000004740 - 2.061286628
64 RY*(12)C1 695 0.000002936 - 2.278101540
65 RY*(13)C1 696 0.000000216 - 22.275081704
66 RY*(14)C1 697 0.000001564 - 3.372146342
67 RY*(15)C1 698 0.000002086 - 2.035334588
68 RY*(16)C1 699 0.000001806 - 2.872476712
69 RY*(17)C1 700 0.000000624 - 2.707860985
70 RY*(18)C1 701 0.000000857 - 3.107202118
71 RY*(19)C1 702 0.000001517 - 1.316970046
72 RY*(20)C1 703 0.000002667 - 2.695973519
73 RY*(21)C1 704 0.000001960 - 2.563320028
74 RY*(22)C1 705 0.000001819 - 2.592120238
75 RY*(1)O2 706 0.004671452 - 0.788381962
76 RY*(2)O2 707 0.003537093 - 0.918723784
77 RY*(3)O2 708 0.001084840 - 1.461446833
78 RY*(4)O2 709 0.000710056 - 1.017840484
79 RY*(5)O2 710 0.000315771 - 1.860139893
80 RY*(6)O2 711 0.000252030 - 1.851579129
81 RY*(7)O2 712 0.000147326 - 1.876988650
82 RY*(8)O2 713 0.000141229 - 3.114508187
83 RY*(9)O2 714 0.000062317 - 3.619915306
84 RY*(10)O2 715 0.000042370 - 2.219832243
85 RY*(11)O2 716 0.000030651 - 2.393893158
86 RY*(12)O2 717 0.000012258 - 2.007865689
87 RY*(13)O2 718 0.000012887 - 3.432810187
88 RY*(14)O2 719 0.000003328 - 6.111650243
89 RY*(15)O2 720 0.000004813 - 1.998287677
90 RY*(16)O2 721 0.000005057 - 5.942434425
91 RY*(17)O2 722 0.000001661 - 4.957604881
92 RY*(18)O2 723 0.000000549 - 6.608254285
93 RY*(19)O2 724 0.000001446 - 4.923878644
94 RY*(20)O2 725 0.000000578 - 5.209239408
95 RY*(21)O2 726 0.000000047 - 49.331814003
96 RY*(22)O2 727 0.000000059 - 6.667192818
97 RY*(1)C3 728 0.006401087 - 1.429445976
98 RY*(2)C3 729 0.004375172 - 1.583714524
99 RY*(3)C3 730 0.001595804 - 1.834646617
100 RY*(4)C3 731 0.001209475 - 2.047355998
101 RY*(5)C3 732 0.000828441 - 2.444974973
102 RY*(6)C3 733 0.000603839 - 1.590302601
103 RY*(7)C3 734 0.000597253 - 3.372830016
104 RY*(8)C3 735 0.000534355 - 2.533389767
105 RY*(9)C3 736 0.000338417 - 1.944274499
106 RY*(10)C3 737 0.000108659 - 3.813035989
107 RY*(11)C3 738 0.000100753 - 1.496978787
108 RY*(12)C3 739 0.000088265 - 2.780392901
109 RY*(13)C3 740 0.000052874 - 5.510768848
110 RY*(14)C3 741 0.000034385 - 3.714785832
111 RY*(15)C3 742 0.000035399 - 1.269829900
112 RY*(16)C3 743 0.000003995 - 13.183798719
113 RY*(17)C3 744 0.000007688 - 3.502990017
114 RY*(18)C3 745 0.000003915 - 3.306305646
115 RY*(19)C3 746 0.000006491 - 1.862642115
116 RY*(20)C3 747 0.000006274 - 3.396936446
117 RY*(21)C3 748 0.000010151 - 2.128987663
118 RY*(22)C3 749 0.000002094 - 1.607203064
119 RY*(1)C4 750 0.004658616 - 1.457527472
120 RY*(2)C4 751 0.001744970 - 1.025396188
121 RY*(3)C4 752 0.001623365 - 1.219597521
122 RY*(4)C4 753 0.000931639 - 1.999739807
123 RY*(5)C4 754 0.000523074 - 2.319396850
124 RY*(6)C4 755 0.000306126 - 0.942782190
125 RY*(7)C4 756 0.000237652 - 1.689435811
126 RY*(8)C4 757 0.000193131 - 0.904995062
127 RY*(9)C4 758 0.000106287 - 4.017072255
128 RY*(10)C4 759 0.000073871 - 4.330927028
129 RY*(11)C4 760 0.000082026 - 2.277075316
130 RY*(12)C4 761 0.000069667 - 1.670428660
131 RY*(13)C4 762 0.000048857 - 3.400592336
132 RY*(14)C4 763 0.000037063 - 2.909251881
133 RY*(15)C4 764 0.000011803 - 2.190957817
134 RY*(16)C4 765 0.000013722 - 2.312413854
135 RY*(17)C4 766 0.000017881 - 1.266392830
136 RY*(18)C4 767 0.000002081 - 3.403427664
137 RY*(19)C4 768 0.000002102 - 3.977739472
138 RY*(20)C4 769 0.000011655 - 3.082128878
139 RY*(21)C4 770 0.000003955 - 15.950356377
140 RY*(22)C4 771 0.000000667 - 3.477103888
141 RY*(1)C5 772 0.006039326 - 1.508255470
142 RY*(2)C5 773 0.002692503 - 1.133215019
143 RY*(3)C5 774 0.001671054 - 0.649011877
144 RY*(4)C5 775 0.000767713 - 2.307300410
145 RY*(5)C5 776 0.000600670 - 2.460395134
146 RY*(6)C5 777 0.000490649 - 2.078191733
147 RY*(7)C5 778 0.000217347 - 2.048166647
148 RY*(8)C5 779 0.000154200 - 2.420494852
149 RY*(9)C5 780 0.000146819 - 2.226394053
150 RY*(10)C5 781 0.000082336 - 2.044899621
151 RY*(11)C5 782 0.000084036 - 1.484220413
152 RY*(12)C5 783 0.000048241 - 2.234240589
153 RY*(13)C5 784 0.000045333 - 3.289148739
154 RY*(14)C5 785 0.000012822 - 1.424333503
155 RY*(15)C5 786 0.000012313 - 1.370623646
156 RY*(16)C5 787 0.000005906 - 3.027172704
157 RY*(17)C5 788 0.000005570 - 19.629150223
158 RY*(18)C5 789 0.000006389 - 3.720021302
159 RY*(19)C5 790 0.000011737 - 1.449872282
160 RY*(20)C5 791 0.000007496 - 3.139994982
161 RY*(21)C5 792 0.000010915 - 2.736917722
162 RY*(22)C5 793 0.000004095 - 3.378139880
163 RY*(1)C6 794 0.008558996 - 1.295365391
164 RY*(2)C6 795 0.004613493 - 1.008037883
165 RY*(3)C6 796 0.003854012 - 0.962595212
166 RY*(4)C6 797 0.002316340 - 1.124034489
167 RY*(5)C6 798 0.001456089 - 1.211776211
168 RY*(6)C6 799 0.000627730 - 2.578429094
169 RY*(7)C6 800 0.000503542 - 3.123802856
170 RY*(8)C6 801 0.000404628 - 3.347384361
171 RY*(9)C6 802 0.000312531 - 1.932885298
172 RY*(10)C6 803 0.000197786 - 3.005361477
173 RY*(11)C6 804 0.000140282 - 1.977717725
174 RY*(12)C6 805 0.000079994 - 3.197535000
175 RY*(13)C6 806 0.000074249 - 1.635936288
176 RY*(14)C6 807 0.000050837 - 2.314988410
177 RY*(15)C6 808 0.000028390 - 2.851022753
178 RY*(16)C6 809 0.000031962 - 1.794818500
179 RY*(17)C6 810 0.000033860 - 3.211307429
180 RY*(18)C6 811 0.000036337 - 3.537789319
181 RY*(19)C6 812 0.000002919 - 19.836711346
182 RY*(20)C6 813 0.000003791 - 3.137462356
183 RY*(21)C6 814 0.000004299 - 1.745733131
184 RY*(22)C6 815 0.000003195 - 3.651470287
185 RY*(1)C7 816 0.006174373 - 1.497659182
186 RY*(2)C7 817 0.003019125 - 1.118762350
187 RY*(3)C7 818 0.001575827 - 0.728279148
188 RY*(4)C7 819 0.000725470 - 2.046832486
189 RY*(5)C7 820 0.000560672 - 1.253537698
190 RY*(6)C7 821 0.000485300 - 2.451433019
191 RY*(7)C7 822 0.000386635 - 2.420462354
192 RY*(8)C7 823 0.000241910 - 2.297167832
193 RY*(9)C7 824 0.000146765 - 1.968071371
194 RY*(10)C7 825 0.000122794 - 1.809059263
195 RY*(11)C7 826 0.000082951 - 1.255412654
196 RY*(12)C7 827 0.000067030 - 2.122811599
197 RY*(13)C7 828 0.000038839 - 3.622184822
198 RY*(14)C7 829 0.000041962 - 3.839144391
199 RY*(15)C7 830 0.000015895 - 3.419352720
200 RY*(16)C7 831 0.000010202 - 2.820540521
201 RY*(17)C7 832 0.000013234 - 2.713017731
202 RY*(18)C7 833 0.000003295 - 3.530605253
203 RY*(19)C7 834 0.000002108 - 15.071075477
204 RY*(20)C7 835 0.000006425 - 3.432557983
205 RY*(21)C7 836 0.000003831 - 3.533633727
206 RY*(22)C7 837 0.000007254 - 3.130211698
207 RY*(1)C8 838 0.006020593 - 1.453696453
208 RY*(2)C8 839 0.002565789 - 1.283480961
209 RY*(3)C8 840 0.001202153 - 0.651988614
210 RY*(4)C8 841 0.000927516 - 2.071942313
211 RY*(5)C8 842 0.000401722 - 2.523910408
212 RY*(6)C8 843 0.000314199 - 2.879370925
213 RY*(7)C8 844 0.000167492 - 1.610736692
214 RY*(8)C8 845 0.000133343 - 1.939182049
215 RY*(9)C8 846 0.000102217 - 2.187243841
216 RY*(10)C8 847 0.000079125 - 1.907874252
217 RY*(11)C8 848 0.000077447 - 2.290597800
218 RY*(12)C8 849 0.000052596 - 2.455377676
219 RY*(13)C8 850 0.000030480 - 2.466648046
220 RY*(14)C8 851 0.000015527 - 1.767222679
221 RY*(15)C8 852 0.000025279 - 1.809275312
222 RY*(16)C8 853 0.000003629 - 20.074346680
223 RY*(17)C8 854 0.000004284 - 2.620745124
224 RY*(18)C8 855 0.000006172 - 3.230807256
225 RY*(19)C8 856 0.000009967 - 2.621633545
226 RY*(20)C8 857 0.000006533 - 1.870761124
227 RY*(21)C8 858 0.000007119 - 2.480539696
228 RY*(22)C8 859 0.000001481 - 3.283298423
229 RY*(1)H9 860 0.001043707 - 1.574140330
230 RY*(2)H9 861 0.000222425 - 2.065843778
231 RY*(3)H9 862 0.000162136 - 1.886277734
232 RY*(4)H9 863 0.000043708 - 2.753959281
233 RY*(5)H9 864 0.000050165 - 2.811216789
234 RY*(1)H10 865 0.001715799 - 1.679133931
235 RY*(2)H10 866 0.000260044 - 1.817129716
236 RY*(3)H10 867 0.000182002 - 2.101473196
237 RY*(4)H10 868 0.000068460 - 2.809038215
238 RY*(5)H10 869 0.000050803 - 2.866586402
239 RY*(1)C11 870 0.007168920 - 1.169311577
240 RY*(2)C11 871 0.005186876 - 1.120362974
241 RY*(3)C11 872 0.003278928 - 1.271520489
242 RY*(4)C11 873 0.002246828 - 1.474570625
243 RY*(5)C11 874 0.001108713 - 1.706940008
244 RY*(6)C11 875 0.000612919 - 2.037697244
245 RY*(7)C11 876 0.000492207 - 2.572714121
246 RY*(8)C11 877 0.000291552 - 2.743155585
247 RY*(9)C11 878 0.000283509 - 2.354265775
248 RY*(10)C11 879 0.000183039 - 2.504958476
249 RY*(11)C11 880 0.000100956 - 2.283080182
250 RY*(12)C11 881 0.000110757 - 1.638308252
251 RY*(13)C11 882 0.000058272 - 3.087791151
252 RY*(14)C11 883 0.000025307 - 4.156693786
253 RY*(15)C11 884 0.000022526 - 1.732901234
254 RY*(16)C11 885 0.000017788 - 3.442351888
255 RY*(17)C11 886 0.000011301 - 2.001861562
256 RY*(18)C11 887 0.000005587 - 2.965473100
257 RY*(19)C11 888 0.000001527 - 19.875371991
258 RY*(20)C11 889 0.000003956 - 2.963713222
259 RY*(21)C11 890 0.000010921 - 2.980072366
260 RY*(22)C11 891 0.000005485 - 2.013649901
261 RY*(1)O12 892 0.002298319 - 0.689854686
262 RY*(2)O12 893 0.001510585 - 0.838265987
263 RY*(3)O12 894 0.001021433 - 1.101018394
264 RY*(4)O12 895 0.000295035 - 1.697784989
265 RY*(5)O12 896 0.000227158 - 1.716629158
266 RY*(6)O12 897 0.000111221 - 2.527718131
267 RY*(7)O12 898 0.000064998 - 1.980813247
268 RY*(8)O12 899 0.000071226 - 1.575722368
269 RY*(9)O12 900 0.000045357 - 2.368540967
270 RY*(10)O12 901 0.000029336 - 2.686573806
271 RY*(11)O12 902 0.000016534 - 2.201321143
272 RY*(12)O12 903 0.000012273 - 1.864480724
273 RY*(13)O12 904 0.000000026 - 49.632866723
274 RY*(14)O12 905 0.000001663 - 6.152523686
275 RY*(15)O12 906 0.000000875 - 5.134498636
276 RY*(16)O12 907 0.000000531 - 6.724079610
277 RY*(17)O12 908 0.000002524 - 4.435974539
278 RY*(18)O12 909 0.000000571 - 6.327737535
279 RY*(19)O12 910 0.000003549 - 5.209717228
280 RY*(20)O12 911 0.000001708 - 6.853957368
281 RY*(21)O12 912 0.000007447 - 2.597502506
282 RY*(22)O12 913 0.000000186 - 6.899901278
283 RY*(1)H13 914 0.003682887 - 2.259826015
284 RY*(2)H13 915 0.000474255 - 2.223559492
285 RY*(3)H13 916 0.000352920 - 2.809324642
286 RY*(4)H13 917 0.000212923 - 2.442870614
287 RY*(5)H13 918 0.000072473 - 1.807423442
288 RY*(1)C14 919 0.004864718 - 0.618158098
289 RY*(2)C14 920 0.002779073 - 1.468359039
290 RY*(3)C14 921 0.001543800 - 1.062109180
291 RY*(4)C14 922 0.000989979 - 1.260759927
292 RY*(5)C14 923 0.000651452 - 1.528511278
293 RY*(6)C14 924 0.000428228 - 1.929419620
294 RY*(7)C14 925 0.000219061 - 2.568344398
295 RY*(8)C14 926 0.000162874 - 2.342863673
296 RY*(9)C14 927 0.000112273 - 2.432827736
297 RY*(10)C14 928 0.000088103 - 1.615752781
298 RY*(11)C14 929 0.000089959 - 3.290161031
299 RY*(12)C14 930 0.000056761 - 2.740041568
300 RY*(13)C14 931 0.000061672 - 2.050221773
301 RY*(14)C14 932 0.000061763 - 2.435946402
302 RY*(15)C14 933 0.000024439 - 1.381226449
303 RY*(16)C14 934 0.000002130 - 3.502575593
304 RY*(17)C14 935 0.000009379 - 2.003942872
305 RY*(18)C14 936 0.000000508 - 3.612607266
306 RY*(19)C14 937 0.000006586 - 2.980748446
307 RY*(20)C14 938 0.000003523 - 3.116932197
308 RY*(21)C14 939 0.000000882 - 22.079740360
309 RY*(22)C14 940 0.000006309 - 1.559394225
310 RY*(1)C15 941 0.013230545 - 1.164845719
311 RY*(2)C15 942 0.005261829 - 1.677331669
312 RY*(3)C15 943 0.002473284 - 1.838282082
313 RY*(4)C15 944 0.001898324 - 2.349110975
314 RY*(5)C15 945 0.001335191 - 1.658875048
315 RY*(6)C15 946 0.001228401 - 1.821771306
316 RY*(7)C15 947 0.000483311 - 2.840910738
317 RY*(8)C15 948 0.000303715 - 1.649181047
318 RY*(9)C15 949 0.000274589 - 3.130990202
319 RY*(10)C15 950 0.000089339 - 2.118301045
320 RY*(11)C15 951 0.000062418 - 3.175579835
321 RY*(12)C15 952 0.000039563 - 2.448723075
322 RY*(13)C15 953 0.000037347 - 1.917752709
323 RY*(14)C15 954 0.000026277 - 2.059701250
324 RY*(15)C15 955 0.000002997 - 18.159221867
325 RY*(16)C15 956 0.000004427 - 0.924071499
326 RY*(17)C15 957 0.000004386 - 2.745475058
327 RY*(18)C15 958 0.000005378 - 2.132680691
328 RY*(19)C15 959 0.000002339 - 2.877839772
329 RY*(20)C15 960 0.000005496 - 2.910099408
330 RY*(21)C15 961 0.000008000 - 3.066579162
331 RY*(22)C15 962 0.000007806 - 3.239716042
332 RY*(1)O16 963 0.004823947 - 0.777234159
333 RY*(2)O16 964 0.003177793 - 0.908762866
334 RY*(3)O16 965 0.000791604 - 1.176918100
335 RY*(4)O16 966 0.000543841 - 1.244634107
336 RY*(5)O16 967 0.000146867 - 2.422424668
337 RY*(6)O16 968 0.000131117 - 1.871717206
338 RY*(7)O16 969 0.000092873 - 2.456620513
339 RY*(8)O16 970 0.000036412 - 1.804296774
340 RY*(9)O16 971 0.000042267 - 3.385995351
341 RY*(10)O16 972 0.000006740 - 1.749297018
342 RY*(11)O16 973 0.000003796 - 1.428858867
343 RY*(12)O16 974 0.000000639 - 5.177444564
344 RY*(13)O16 975 0.000004108 - 5.068501343
345 RY*(14)O16 976 0.000000729 - 6.964228183
346 RY*(15)O16 977 0.000000037 - 49.793240336
347 RY*(16)O16 978 0.000000209 - 6.983065832
348 RY*(17)O16 979 0.000007655 - 1.433479086
349 RY*(18)O16 980 0.000000534 - 6.960115982
350 RY*(19)O16 981 0.000007360 - 4.351806598
351 RY*(20)O16 982 0.000000277 - 6.868496701
352 RY*(21)O16 983 0.000006653 - 1.963291180
353 RY*(22)O16 984 0.000001157 - 6.982171518
354 RY*(1)C17 985 0.004231297 - 0.749815023
355 RY*(2)C17 986 0.001782892 - 0.748381694
356 RY*(3)C17 987 0.001426515 - 0.611628382
357 RY*(4)C17 988 0.000518329 - 1.517202181
358 RY*(5)C17 989 0.000491888 - 1.256720652
359 RY*(6)C17 990 0.000128551 - 2.407404554
360 RY*(7)C17 991 0.000109210 - 1.475997476
361 RY*(8)C17 992 0.000066871 - 2.076286519
362 RY*(9)C17 993 0.000027114 - 1.351356468
363 RY*(10)C17 994 0.000002223 - 3.001765809
364 RY*(11)C17 995 0.000006350 - 0.812029766
365 RY*(12)C17 996 0.000001574 - 2.750375093
366 RY*(13)C17 997 0.000006264 - 1.429491274
367 RY*(14)C17 998 0.000004010 - 3.367080455
368 RY*(15)C17 999 0.000004942 - 1.843544624
369 RY*(16)C17 1000 0.000001077 - 3.196098240
370 RY*(17)C17 1001 0.000002338 - 1.359647277
371 RY*(18)C17 1002 0.000001916 - 3.219052092
372 RY*(19)C17 1003 0.000000124 - 22.344256991
373 RY*(20)C17 1004 0.000002474 - 2.983441882
374 RY*(21)C17 1005 0.000003719 - 2.241004566
375 RY*(22)C17 1006 0.000000521 - 3.113695642
376 RY*(1)H18 1007 0.002024944 - 0.841066688
377 RY*(2)H18 1008 0.000214715 - 2.150994516
378 RY*(3)H18 1009 0.000099836 - 2.317806280
379 RY*(4)H18 1010 0.000085285 - 2.406039310
380 RY*(5)H18 1011 0.000058518 - 2.627125411
381 RY*(1)H19 1012 0.001530543 - 0.770415109
382 RY*(2)H19 1013 0.000122325 - 2.238807465
383 RY*(3)H19 1014 0.000088476 - 2.103285077
384 RY*(4)H19 1015 0.000070376 - 2.512333098
385 RY*(5)H19 1016 0.000042642 - 2.776579885
386 RY*(1)H20 1017 0.001969397 - 0.831396745
387 RY*(2)H20 1018 0.000202262 - 2.144591853
388 RY*(3)H20 1019 0.000098298 - 2.323050766
389 RY*(4)H20 1020 0.000076919 - 2.521868148
390 RY*(5)H20 1021 0.000058862 - 2.512949721
391 RY*(1)H21 1022 0.000698548 - 1.369072069
392 RY*(2)H21 1023 0.000363104 - 2.221194873
393 RY*(3)H21 1024 0.000151919 - 1.976264481
394 RY*(4)H21 1025 0.000049714 - 3.037612886
395 RY*(5)H21 1026 0.000048602 - 2.726473857
396 RY*(1)H22 1027 0.003693398 - 0.593070166
397 RY*(2)H22 1028 0.000196424 - 2.562523743
398 RY*(3)H22 1029 0.000146211 - 2.532865523
399 RY*(4)H22 1030 0.000111425 - 2.423043011
400 RY*(5)H22 1031 0.000047184 - 3.118623570
401 RY*(1)H23 1032 0.002294207 - 0.657224745
402 RY*(2)H23 1033 0.000319145 - 2.468102929
403 RY*(3)H23 1034 0.000211620 - 2.087699827
404 RY*(4)H23 1035 0.000056476 - 2.903720244
405 RY*(5)H23 1036 0.000037512 - 2.879641071
406 RY*(1)H24 1037 0.000968358 - 1.337447076
407 RY*(2)H24 1038 0.000260502 - 2.059561782
408 RY*(3)H24 1039 0.000167414 - 1.880950347
409 RY*(4)H24 1040 0.000057182 - 3.035610630
410 RY*(5)H24 1041 0.000040716 - 2.720917180
411 RY*(1)H25 1042 0.000515009 - 0.654701804
412 RY*(2)H25 1043 0.000161966 - 2.167585978
413 RY*(3)H25 1044 0.000138804 - 1.889020210
414 RY*(4)H25 1045 0.000056145 - 2.157112733
415 RY*(5)H25 1046 0.000018245 - 2.772025160
416 RY*(1)H26 1047 0.002182494 - 0.641945764
417 RY*(2)H26 1048 0.000225998 - 2.169511460
418 RY*(3)H26 1049 0.000108860 - 2.011039816
419 RY*(4)H26 1050 0.000084025 - 2.060555475
420 RY*(5)H26 1051 0.000040331 - 2.915990117
421 RY*(1)H27 1052 0.002201711 - 0.640934503
422 RY*(2)H27 1053 0.000224276 - 2.169435777
423 RY*(3)H27 1054 0.000108801 - 2.006788127
424 RY*(4)H27 1055 0.000085046 - 2.068830612
425 RY*(5)H27 1056 0.000039942 - 2.917673302
426 BD*(1)C1-O2 0.008918571 - 0.381949219
427 BD*(1)C1-H25 0.010481750 - 0.464196140
428 BD*(1)C1-H26 0.023106629 - 0.449120733
429 BD*(1)C1-H27 0.022937703 - 0.449754135
430 BD*(1)O2-C3 0.033486587 - 0.437656639
431 BD*(1)C3-C4 0.028889254 - 0.674816680
432 BD*(2)C3-C4 0.410221831 - 0.131713628
433 BD*(1)C3-C8 0.023312448 - 0.675183179
434 BD*(1)C4-C5 0.014632568 - 0.680127088
435 BD*(1)C4-H24 0.014779173 - 0.533302761
436 BD*(1)C5-C6 0.021819738 - 0.708663575
437 BD*(2)C5-C6 0.316850772 - 0.167196840
438 BD*(1)C5-H23 0.016586768 - 0.547101547
439 BD*(1)C6-C7 0.025068033 - 0.701800034
440 BD*(1)C6-C11 0.035716546 - 0.560519950
441 BD*(1)C7-C8 0.013421226 - 0.702081498
442 BD*(2)C7-C8 0.320040514 - 0.153401974
443 BD*(1)C7-H10 0.016509605 - 0.577215785
444 BD*(1)C8-H9 0.014603689 - 0.535840189
445 BD*(1)C11-O12 0.025708971 - 0.457104322
446 BD*(1)C11-C14 0.027216629 - 0.582028618
447 BD*(1)C11-H22 0.058906228 - 0.509407583
448 BD*(1)O12-H13 0.067968624 - 0.588730718
449 BD*(1)C14-C15 0.036196217 - 0.786471729
450 BD*(2)C14-C15 0.317301834 - 0.214583128
451 BD*(1)C14-H21 0.012897397 - 0.617297882
452 BD*(1)C15-O16 0.020211945 - 0.685209423
453 BD*(1)C15-C17 0.051539236 - 0.553304074
454 BD*(1)C17-H18 0.012262781 - 0.537107032
455 BD*(1)C17-H19 0.007625083 - 0.541376823
456 BD*(1)C17-H20 0.012101291 - 0.535844820

Quote

MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM."