WebMO Job Summary

199074: C12H16O 4′-isobutylacetophenone, 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 C12H16O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -542.316545754 Hartree
Dipole Moment 3.5651 Debye
Server class (200142)
CPU time 871.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.2607831 0.07541160692
b 0.3336157 0.01112822191
c 0.3156848 0.01053011147

Partial Charges

Atom Symbol Charge
1 C -0.971457  
2 C 0.484491  
3 C -0.590847  
4 H 0.119074  
5 H 0.117532  
6 H 0.119040  
7 C -0.526538  
8 H 0.115786  
9 H 0.116440  
10 H 0.130753  
11 H 0.062319  
12 C 1.188281  
13 C -0.559914  
14 C -0.051378  
15 C 0.931396  
16 C -0.755946  
17 C -0.343058  
18 H 0.082186  
19 H 0.093948  
20 C 0.307951  
21 C -0.478801  
22 H 0.150022  
23 H 0.139302  
24 H 0.139422  
25 O -0.468378  
26 H 0.126462  
27 H 0.085748  
28 H 0.119877  
29 H 0.116286  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.11007
2 - 2 - -10.26252
3 - 2 - -10.19542
4 - 2 - -10.18996
5 - 2 - -10.18721
6 - 2 - -10.18404
7 - 2 - -10.18307
8 - 2 - -10.18274
9 - 2 - -10.18145
10 - 2 - -10.17944
11 - 2 - -10.1745
12 - 2 - -10.16382
13 - 2 - -10.1611
14 - 2 - -1.04425
15 - 2 - -0.87651
16 - 2 - -0.82336
17 - 2 - -0.7817
18 - 2 - -0.76181
19 - 2 - -0.74251
20 - 2 - -0.69532
21 - 2 - -0.69132
22 - 2 - -0.62423
23 - 2 - -0.61678
24 - 2 - -0.57137
25 - 2 - -0.56114
26 - 2 - -0.50796
27 - 2 - -0.4861
28 - 2 - -0.47144
29 - 2 - -0.46067
30 - 2 - -0.45145
31 - 2 - -0.44935
32 - 2 - -0.44695
33 - 2 - -0.4341
34 - 2 - -0.42642
35 - 2 - -0.41588
36 - 2 - -0.39514
37 - 2 - -0.3928
38 - 2 - -0.38684
39 - 2 - -0.38198
40 - 2 - -0.36919
41 - 2 - -0.36113
42 - 2 - -0.35232
43 - 2 - -0.34081
44 - 2 - -0.3375
45 - 2 - -0.3337
46 - 2 - -0.26885
47 - 2 - -0.25903
48 - 2 - -0.25706
49 - 0 - -0.06549
50 - 0 - -0.02492
51 - 0 - -0.00494
52 - 0 - 0.00442
53 - 0 - 0.01283
54 - 0 - 0.01526
55 - 0 - 0.02303
56 - 0 - 0.02987
57 - 0 - 0.03436
58 - 0 - 0.04171
59 - 0 - 0.0439
60 - 0 - 0.04567
61 - 0 - 0.0496
62 - 0 - 0.05745
63 - 0 - 0.06213
64 - 0 - 0.06653
65 - 0 - 0.06954
66 - 0 - 0.07924
67 - 0 - 0.08498
68 - 0 - 0.08623
69 - 0 - 0.09061
70 - 0 - 0.0959
71 - 0 - 0.09753
72 - 0 - 0.10433
73 - 0 - 0.10796
74 - 0 - 0.11163
75 - 0 - 0.11954
76 - 0 - 0.12439
77 - 0 - 0.12909
78 - 0 - 0.13632
79 - 0 - 0.13866
80 - 0 - 0.14782
81 - 0 - 0.15024
82 - 0 - 0.15207
83 - 0 - 0.1562
84 - 0 - 0.16224
85 - 0 - 0.16768
86 - 0 - 0.16987
87 - 0 - 0.18027
88 - 0 - 0.18186
89 - 0 - 0.18937
90 - 0 - 0.19225
91 - 0 - 0.1927
92 - 0 - 0.19818
93 - 0 - 0.20197
94 - 0 - 0.20208
95 - 0 - 0.21009
96 - 0 - 0.21222
97 - 0 - 0.21617
98 - 0 - 0.21815
99 - 0 - 0.22091
100 - 0 - 0.22552
101 - 0 - 0.22876
102 - 0 - 0.2313
103 - 0 - 0.23607
104 - 0 - 0.24052
105 - 0 - 0.24313
106 - 0 - 0.25113
107 - 0 - 0.25637
108 - 0 - 0.25901
109 - 0 - 0.26747
110 - 0 - 0.27358
111 - 0 - 0.27612
112 - 0 - 0.27815
113 - 0 - 0.28314
114 - 0 - 0.28969
115 - 0 - 0.29452
116 - 0 - 0.30084
117 - 0 - 0.30501
118 - 0 - 0.31101
119 - 0 - 0.31385
120 - 0 - 0.3178
121 - 0 - 0.33381
122 - 0 - 0.33794
123 - 0 - 0.33852
124 - 0 - 0.35688
125 - 0 - 0.36498
126 - 0 - 0.37636
127 - 0 - 0.3796
128 - 0 - 0.39634
129 - 0 - 0.41045
130 - 0 - 0.41604
131 - 0 - 0.41886
132 - 0 - 0.42191
133 - 0 - 0.44061
134 - 0 - 0.45808
135 - 0 - 0.46466
136 - 0 - 0.46608
137 - 0 - 0.47793
138 - 0 - 0.48911
139 - 0 - 0.4993
140 - 0 - 0.5086
141 - 0 - 0.50997
142 - 0 - 0.51928
143 - 0 - 0.52398
144 - 0 - 0.52798
145 - 0 - 0.53282
146 - 0 - 0.53552
147 - 0 - 0.55042
148 - 0 - 0.55391
149 - 0 - 0.5606
150 - 0 - 0.56539
151 - 0 - 0.57349
152 - 0 - 0.5811
153 - 0 - 0.58996
154 - 0 - 0.59878
155 - 0 - 0.60143
156 - 0 - 0.60808
157 - 0 - 0.61541
158 - 0 - 0.61893
159 - 0 - 0.62504
160 - 0 - 0.62621
161 - 0 - 0.63651
162 - 0 - 0.644
163 - 0 - 0.64949
164 - 0 - 0.65622
165 - 0 - 0.66329
166 - 0 - 0.6653
167 - 0 - 0.68237
168 - 0 - 0.68302
169 - 0 - 0.68718
170 - 0 - 0.69574
171 - 0 - 0.70149
172 - 0 - 0.70344
173 - 0 - 0.70645
174 - 0 - 0.71403
175 - 0 - 0.7198
176 - 0 - 0.72961
177 - 0 - 0.73602
178 - 0 - 0.74026
179 - 0 - 0.75677
180 - 0 - 0.76402
181 - 0 - 0.76712
182 - 0 - 0.77335
183 - 0 - 0.78246
184 - 0 - 0.78941
185 - 0 - 0.79574
186 - 0 - 0.81563
187 - 0 - 0.81797
188 - 0 - 0.82532
189 - 0 - 0.82948
190 - 0 - 0.84078
191 - 0 - 0.85043
192 - 0 - 0.85343
193 - 0 - 0.86515
194 - 0 - 0.87036
195 - 0 - 0.87765
196 - 0 - 0.8858
197 - 0 - 0.90815
198 - 0 - 0.93257
199 - 0 - 0.93864
200 - 0 - 0.9649
201 - 0 - 0.97002
202 - 0 - 0.98493
203 - 0 - 0.98844
204 - 0 - 0.99985
205 - 0 - 1.01258
206 - 0 - 1.01904
207 - 0 - 1.05218
208 - 0 - 1.05664
209 - 0 - 1.06004
210 - 0 - 1.07054
211 - 0 - 1.08821
212 - 0 - 1.10436
213 - 0 - 1.11529
214 - 0 - 1.12441
215 - 0 - 1.12869
216 - 0 - 1.1364
217 - 0 - 1.15191
218 - 0 - 1.17556
219 - 0 - 1.1815
220 - 0 - 1.18741
221 - 0 - 1.20582
222 - 0 - 1.21021
223 - 0 - 1.21171
224 - 0 - 1.22504
225 - 0 - 1.23016
226 - 0 - 1.24517
227 - 0 - 1.26244
228 - 0 - 1.27571
229 - 0 - 1.28196
230 - 0 - 1.28398
231 - 0 - 1.30367
232 - 0 - 1.30565
233 - 0 - 1.32013
234 - 0 - 1.33311
235 - 0 - 1.33919
236 - 0 - 1.34606
237 - 0 - 1.35851
238 - 0 - 1.36776
239 - 0 - 1.37889
240 - 0 - 1.3834
241 - 0 - 1.39767
242 - 0 - 1.41163
243 - 0 - 1.42375
244 - 0 - 1.44641
245 - 0 - 1.44984
246 - 0 - 1.465
247 - 0 - 1.48933
248 - 0 - 1.4898
249 - 0 - 1.51732
250 - 0 - 1.52652
251 - 0 - 1.53119
252 - 0 - 1.54047
253 - 0 - 1.58213
254 - 0 - 1.64513
255 - 0 - 1.64827
256 - 0 - 1.65286
257 - 0 - 1.66653
258 - 0 - 1.69795
259 - 0 - 1.71683
260 - 0 - 1.72219
261 - 0 - 1.74572
262 - 0 - 1.75118
263 - 0 - 1.76016
264 - 0 - 1.78172
265 - 0 - 1.78958
266 - 0 - 1.80258
267 - 0 - 1.81883
268 - 0 - 1.83924
269 - 0 - 1.86047
270 - 0 - 1.87747
271 - 0 - 1.88065
272 - 0 - 1.90101
273 - 0 - 1.93469
274 - 0 - 1.96507
275 - 0 - 1.97366
276 - 0 - 1.98031
277 - 0 - 1.998
278 - 0 - 2.02189
279 - 0 - 2.05405
280 - 0 - 2.07847
281 - 0 - 2.1203
282 - 0 - 2.12826
283 - 0 - 2.14113
284 - 0 - 2.19186
285 - 0 - 2.21248
286 - 0 - 2.22279
287 - 0 - 2.23566
288 - 0 - 2.25187
289 - 0 - 2.2556
290 - 0 - 2.28488
291 - 0 - 2.29905
292 - 0 - 2.30638
293 - 0 - 2.32284
294 - 0 - 2.33773
295 - 0 - 2.34739
296 - 0 - 2.37243
297 - 0 - 2.37708
298 - 0 - 2.38062
299 - 0 - 2.3896
300 - 0 - 2.39515
301 - 0 - 2.41187
302 - 0 - 2.42072
303 - 0 - 2.45306
304 - 0 - 2.47237
305 - 0 - 2.48974
306 - 0 - 2.51859
307 - 0 - 2.54988
308 - 0 - 2.56425
309 - 0 - 2.58938
310 - 0 - 2.62908
311 - 0 - 2.63818
312 - 0 - 2.65336
313 - 0 - 2.65716
314 - 0 - 2.68189
315 - 0 - 2.69027
316 - 0 - 2.7095
317 - 0 - 2.74059
318 - 0 - 2.7524
319 - 0 - 2.75754
320 - 0 - 2.76278
321 - 0 - 2.783
322 - 0 - 2.78844
323 - 0 - 2.80486
324 - 0 - 2.81492
325 - 0 - 2.83931
326 - 0 - 2.87238
327 - 0 - 2.88406
328 - 0 - 2.89636
329 - 0 - 2.90891
330 - 0 - 2.92337
331 - 0 - 2.93003
332 - 0 - 2.94023
333 - 0 - 2.98211
334 - 0 - 3.01119
335 - 0 - 3.02941
336 - 0 - 3.05226
337 - 0 - 3.09014
338 - 0 - 3.10808
339 - 0 - 3.11343
340 - 0 - 3.1278
341 - 0 - 3.13613
342 - 0 - 3.15122
343 - 0 - 3.17273
344 - 0 - 3.17651
345 - 0 - 3.21675
346 - 0 - 3.22982
347 - 0 - 3.24041
348 - 0 - 3.27901
349 - 0 - 3.28595
350 - 0 - 3.30238
351 - 0 - 3.30682
352 - 0 - 3.30727
353 - 0 - 3.31313
354 - 0 - 3.34318
355 - 0 - 3.3477
356 - 0 - 3.35759
357 - 0 - 3.36742
358 - 0 - 3.36966
359 - 0 - 3.39033
360 - 0 - 3.41331
361 - 0 - 3.42532
362 - 0 - 3.4366
363 - 0 - 3.46057
364 - 0 - 3.47278
365 - 0 - 3.48349
366 - 0 - 3.48954
367 - 0 - 3.50172
368 - 0 - 3.5067
369 - 0 - 3.52116
370 - 0 - 3.52438
371 - 0 - 3.54858
372 - 0 - 3.55244
373 - 0 - 3.56267
374 - 0 - 3.56834
375 - 0 - 3.59928
376 - 0 - 3.61107
377 - 0 - 3.63067
378 - 0 - 3.63297
379 - 0 - 3.63622
380 - 0 - 3.64009
381 - 0 - 3.65144
382 - 0 - 3.65917
383 - 0 - 3.67473
384 - 0 - 3.68061
385 - 0 - 3.71109
386 - 0 - 3.71925
387 - 0 - 3.73266
388 - 0 - 3.74133
389 - 0 - 3.75897
390 - 0 - 3.7776
391 - 0 - 3.78976
392 - 0 - 3.80683
393 - 0 - 3.83027
394 - 0 - 3.84227
395 - 0 - 3.86887
396 - 0 - 3.87535
397 - 0 - 3.88629
398 - 0 - 3.92339
399 - 0 - 3.94385
400 - 0 - 3.95422
401 - 0 - 3.98701
402 - 0 - 4.05149
403 - 0 - 4.06873
404 - 0 - 4.10813
405 - 0 - 4.1135
406 - 0 - 4.16819
407 - 0 - 4.19006
408 - 0 - 4.19589
409 - 0 - 4.21513
410 - 0 - 4.23771
411 - 0 - 4.24745
412 - 0 - 4.2727
413 - 0 - 4.28006
414 - 0 - 4.30436
415 - 0 - 4.34421
416 - 0 - 4.36752
417 - 0 - 4.40448
418 - 0 - 4.49874
419 - 0 - 4.52063
420 - 0 - 4.55749
421 - 0 - 4.68058
422 - 0 - 4.70387
423 - 0 - 4.82207
424 - 0 - 4.95684
425 - 0 - 5.08531
426 - 0 - 5.30806
427 - 0 - 5.4076
428 - 0 - 6.0566
429 - 0 - 6.82151
430 - 0 - 6.8817
431 - 0 - 7.05705
432 - 0 - 7.2551
433 - 0 - 7.30131
434 - 0 - 23.69065
435 - 0 - 23.84405
436 - 0 - 23.93936
437 - 0 - 23.97382
438 - 0 - 24.00416
439 - 0 - 24.03781
440 - 0 - 24.0408
441 - 0 - 24.06773
442 - 0 - 24.1449
443 - 0 - 24.17212
444 - 0 - 24.19001
445 - 0 - 24.20433
446 - 0 - 50.05939
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.39662  
2 C -0.21968  
3 C -0.56586  
4 H 0.20144  
5 H 0.19810  
6 H 0.19317  
7 C -0.57363  
8 H 0.20096  
9 H 0.19094  
10 H 0.20696  
11 H 0.18795  
12 C 0.00228  
13 C -0.20368  
14 C -0.14259  
15 C -0.16140  
16 C -0.16474  
17 C -0.20753  
18 H 0.20524  
19 H 0.20712  
20 C 0.56433  
21 C -0.66615  
22 H 0.22739  
23 H 0.21871  
24 H 0.21894  
25 O -0.56851  
26 H 0.22997  
27 H 0.20496  
28 H 0.21078  
29 H 0.20118  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999181355 - -10.032609964
2 C1 Val(2S) 1.008326778 - -0.218214767
3 C1 Ryd(4S) 0.001423226 - 1.080771894
4 C1 Ryd(3S) 0.000273259 - 0.984720072
5 C1 Ryd(5S) 0.000003876 - 23.053001680
6 C1 Val(2p) 1.045107477 - -0.082761274
7 C1 Ryd(4p) 0.002472835 - 0.676371191
8 C1 Ryd(3p) 0.000419473 - 0.468735177
9 C1 Ryd(5p) 0.000123909 - 3.502129198
10 C1 Val(2p) 1.209926441 - -0.096013649
11 C1 Ryd(4p) 0.007718384 - 0.816323071
12 C1 Ryd(3p) 0.000319828 - 0.332948861
13 C1 Ryd(5p) 0.000037099 - 3.530835093
14 C1 Val(2p) 1.114129899 - -0.096857827
15 C1 Ryd(4p) 0.001489117 - 0.544072961
16 C1 Ryd(3p) 0.000263749 - 0.391653607
17 C1 Ryd(5p) 0.000101017 - 3.288730999
18 C1 Ryd(3d) 0.000248808 - 1.717039251
19 C1 Ryd(4d) 0.000276125 - 3.034864690
20 C1 Ryd(3d) 0.000771654 - 1.735794658
21 C1 Ryd(4d) 0.000115611 - 3.234648761
22 C1 Ryd(3d) 0.001171345 - 1.772094916
23 C1 Ryd(4d) 0.000160420 - 3.213661069
24 C1 Ryd(3d) 0.001598016 - 1.845187330
25 C1 Ryd(4d) 0.000127303 - 3.361897647
26 C1 Ryd(3d) 0.000637599 - 1.712448836
27 C1 Ryd(4d) 0.000192708 - 3.105290600
28 C2 Cor(1S) 1.999256851 - -10.045861599
29 C2 Val(2S) 0.975294799 - -0.222736615
30 C2 Ryd(3S) 0.001190825 - 1.090722153
31 C2 Ryd(4S) 0.000248522 - 1.505022186
32 C2 Ryd(5S) 0.000001409 - 22.756944735
33 C2 Val(2p) 1.047931051 - -0.088350712
34 C2 Ryd(3p) 0.002470715 - 0.776905372
35 C2 Ryd(4p) 0.000380607 - 1.280633110
36 C2 Ryd(5p) 0.000056731 - 2.495218069
37 C2 Val(2p) 1.122482018 - -0.089247139
38 C2 Ryd(3p) 0.002514405 - 0.753614435
39 C2 Ryd(4p) 0.000290922 - 1.175382339
40 C2 Ryd(5p) 0.000021614 - 2.568668882
41 C2 Val(2p) 1.059927744 - -0.085018478
42 C2 Ryd(3p) 0.001800107 - 0.679185858
43 C2 Ryd(4p) 0.000389249 - 1.087828454
44 C2 Ryd(5p) 0.000022716 - 2.592268856
45 C2 Ryd(3d) 0.000395061 - 1.911106944
46 C2 Ryd(4d) 0.000400646 - 2.786790326
47 C2 Ryd(3d) 0.000791678 - 1.921544237
48 C2 Ryd(4d) 0.000247364 - 3.063665344
49 C2 Ryd(3d) 0.001317397 - 1.994108996
50 C2 Ryd(4d) 0.000115494 - 3.093102319
51 C2 Ryd(3d) 0.001235914 - 1.971117473
52 C2 Ryd(4d) 0.000072548 - 3.187616487
53 C2 Ryd(3d) 0.000386750 - 1.914965380
54 C2 Ryd(4d) 0.000434508 - 2.899478689
55 C3 Cor(1S) 1.999331994 - -10.019896863
56 C3 Val(2S) 1.078772017 - -0.245617972
57 C3 Ryd(4S) 0.000390705 - 0.997712752
58 C3 Ryd(3S) 0.000156063 - 0.667236664
59 C3 Ryd(5S) 0.000001444 - 23.205044765
60 C3 Val(2p) 1.077865040 - -0.087245298
61 C3 Ryd(4p) 0.001421248 - 0.531387791
62 C3 Ryd(3p) 0.000349778 - 0.196435354
63 C3 Ryd(5p) 0.000082709 - 3.214234762
64 C3 Val(2p) 1.201476260 - -0.092267948
65 C3 Ryd(4p) 0.001777758 - 0.578605580
66 C3 Ryd(3p) 0.000152991 - 0.241958632
67 C3 Ryd(5p) 0.000011159 - 3.269914319
68 C3 Val(2p) 1.196360464 - -0.091278844
69 C3 Ryd(4p) 0.002335280 - 0.598680273
70 C3 Ryd(3p) 0.000163861 - 0.246382643
71 C3 Ryd(5p) 0.000025067 - 3.294179856
72 C3 Ryd(3d) 0.000300667 - 1.650163981
73 C3 Ryd(4d) 0.000131074 - 2.858659608
74 C3 Ryd(3d) 0.001001413 - 1.778469554
75 C3 Ryd(4d) 0.000087217 - 3.049707844
76 C3 Ryd(3d) 0.001511791 - 1.785869853
77 C3 Ryd(4d) 0.000027948 - 3.080527096
78 C3 Ryd(3d) 0.001420581 - 1.838858114
79 C3 Ryd(4d) 0.000052874 - 3.143689363
80 C3 Ryd(3d) 0.000611117 - 1.650973092
81 C3 Ryd(4d) 0.000043620 - 2.875480166
82 H4 Val(1S) 0.797423597 - 0.035886346
83 H4 Ryd(2S) 0.000556297 - 0.713019564
84 H4 Ryd(3S) 0.000116737 - 2.100701103
85 H4 Ryd(2p) 0.000185205 - 2.392951574
86 H4 Ryd(2p) 0.000115277 - 1.985994868
87 H4 Ryd(2p) 0.000167749 - 2.546035402
88 H5 Val(1S) 0.800721216 - 0.034373161
89 H5 Ryd(2S) 0.000588926 - 0.741196917
90 H5 Ryd(3S) 0.000117961 - 2.089857962
91 H5 Ryd(2p) 0.000130953 - 2.133236776
92 H5 Ryd(2p) 0.000191741 - 2.529945337
93 H5 Ryd(2p) 0.000151717 - 2.250012252
94 H6 Val(1S) 0.805274070 - 0.030175686
95 H6 Ryd(2S) 0.000980239 - 0.821407352
96 H6 Ryd(3S) 0.000086193 - 2.025776028
97 H6 Ryd(2p) 0.000162306 - 2.194240359
98 H6 Ryd(2p) 0.000176363 - 2.494202320
99 H6 Ryd(2p) 0.000151021 - 2.200783270
100 C7 Cor(1S) 1.999334689 - -10.016920087
101 C7 Val(2S) 1.079254402 - -0.243353496
102 C7 Ryd(4S) 0.000579970 - 0.990886141
103 C7 Ryd(3S) 0.000149714 - 0.674629759
104 C7 Ryd(5S) 0.000001668 - 23.211504514
105 C7 Val(2p) 1.210215579 - -0.088814670
106 C7 Ryd(4p) 0.002472996 - 0.615741010
107 C7 Ryd(3p) 0.000127579 - 0.314646157
108 C7 Ryd(5p) 0.000011007 - 3.296834332
109 C7 Val(2p) 1.115680760 - -0.085994237
110 C7 Ryd(4p) 0.000964718 - 0.505847725
111 C7 Ryd(3p) 0.000182143 - 0.236421535
112 C7 Ryd(5p) 0.000084453 - 3.181477940
113 C7 Val(2p) 1.157058767 - -0.089490861
114 C7 Ryd(4p) 0.002004268 - 0.594109349
115 C7 Ryd(3p) 0.000365227 - 0.258487987
116 C7 Ryd(5p) 0.000023833 - 3.266463163
117 C7 Ryd(3d) 0.000400961 - 1.645760195
118 C7 Ryd(4d) 0.000066739 - 2.810301414
119 C7 Ryd(3d) 0.001124303 - 1.779716019
120 C7 Ryd(4d) 0.000058794 - 3.028828073
121 C7 Ryd(3d) 0.001328610 - 1.859055927
122 C7 Ryd(4d) 0.000025902 - 3.131474305
123 C7 Ryd(3d) 0.001420919 - 1.847844017
124 C7 Ryd(4d) 0.000041611 - 3.097406730
125 C7 Ryd(3d) 0.000540886 - 1.691877244
126 C7 Ryd(4d) 0.000114325 - 2.889318056
127 H8 Val(1S) 0.797931406 - 0.037435394
128 H8 Ryd(2S) 0.000546504 - 0.788032400
129 H8 Ryd(3S) 0.000112493 - 2.044194203
130 H8 Ryd(2p) 0.000127300 - 2.264475671
131 H8 Ryd(2p) 0.000101898 - 2.071918431
132 H8 Ryd(2p) 0.000222667 - 2.621839044
133 H9 Val(1S) 0.807492691 - 0.030137972
134 H9 Ryd(2S) 0.000995790 - 0.897994613
135 H9 Ryd(3S) 0.000079355 - 1.978045347
136 H9 Ryd(2p) 0.000123576 - 2.055855809
137 H9 Ryd(2p) 0.000252489 - 2.675774231
138 H9 Ryd(2p) 0.000116065 - 2.194785024
139 H10 Val(1S) 0.792000036 - 0.044632795
140 H10 Ryd(2S) 0.000463404 - 0.840829092
141 H10 Ryd(3S) 0.000107925 - 2.066349043
142 H10 Ryd(2p) 0.000214426 - 2.752741751
143 H10 Ryd(2p) 0.000115287 - 2.073271899
144 H10 Ryd(2p) 0.000139315 - 2.140437367
145 H11 Val(1S) 0.808789822 - 0.030871266
146 H11 Ryd(2S) 0.002510469 - 0.460830486
147 H11 Ryd(3S) 0.000112171 - 2.371027179
148 H11 Ryd(2p) 0.000180679 - 2.350277133
149 H11 Ryd(2p) 0.000262650 - 2.715263397
150 H11 Ryd(2p) 0.000193589 - 2.446722036
151 C12 Cor(1S) 1.999020332 - -10.046604921
152 C12 Val(2S) 0.887064090 - -0.146999653
153 C12 Ryd(3S) 0.001127409 - 1.030772081
154 C12 Ryd(4S) 0.000206523 - 1.684078600
155 C12 Ryd(5S) 0.000009962 - 21.347358328
156 C12 Val(2p) 1.054947049 - -0.060074286
157 C12 Ryd(3p) 0.007574218 - 1.181561683
158 C12 Ryd(4p) 0.000243243 - 1.270215845
159 C12 Ryd(5p) 0.000071386 - 3.096811002
160 C12 Val(2p) 1.073966768 - -0.063956727
161 C12 Ryd(3p) 0.003157868 - 0.957656332
162 C12 Ryd(4p) 0.000455652 - 1.130459649
163 C12 Ryd(5p) 0.000116075 - 3.204460558
164 C12 Val(2p) 0.961117355 - -0.105791948
165 C12 Ryd(3p) 0.002882002 - 0.644723156
166 C12 Ryd(4p) 0.000210087 - 1.032729519
167 C12 Ryd(5p) 0.000048172 - 2.438246277
168 C12 Ryd(3d) 0.000844359 - 1.883603644
169 C12 Ryd(4d) 0.000899487 - 3.698830856
170 C12 Ryd(3d) 0.000426522 - 1.273109651
171 C12 Ryd(4d) 0.000284886 - 3.539623291
172 C12 Ryd(3d) 0.000240048 - 1.325810656
173 C12 Ryd(4d) 0.000347843 - 3.470342350
174 C12 Ryd(3d) 0.000830508 - 2.067827776
175 C12 Ryd(4d) 0.000700892 - 3.567732269
176 C12 Ryd(3d) 0.000808493 - 1.653637472
177 C12 Ryd(4d) 0.000122730 - 3.537109722
178 C13 Cor(1S) 1.999029850 - -10.031083296
179 C13 Val(2S) 0.938736259 - -0.162215951
180 C13 Ryd(4S) 0.001049018 - 1.384448950
181 C13 Ryd(3S) 0.000125258 - 1.317551245
182 C13 Ryd(5S) 0.000014735 - 20.865921463
183 C13 Val(2p) 1.097786975 - -0.061274250
184 C13 Ryd(4p) 0.004379482 - 1.054676530
185 C13 Ryd(3p) 0.000293896 - 0.575320301
186 C13 Ryd(5p) 0.000149491 - 3.505047567
187 C13 Val(2p) 1.142050452 - -0.063652701
188 C13 Ryd(4p) 0.005381290 - 1.018567773
189 C13 Ryd(3p) 0.000288998 - 0.447542226
190 C13 Ryd(5p) 0.000089788 - 3.456456871
191 C13 Val(2p) 1.007787702 - -0.111988505
192 C13 Ryd(4p) 0.001138497 - 0.573290372
193 C13 Ryd(3p) 0.000390892 - 0.403930882
194 C13 Ryd(5p) 0.000032229 - 2.861699487
195 C13 Ryd(3d) 0.000738320 - 2.029811537
196 C13 Ryd(4d) 0.000779017 - 3.612805688
197 C13 Ryd(3d) 0.000431847 - 1.529213416
198 C13 Ryd(4d) 0.000154893 - 3.176467476
199 C13 Ryd(3d) 0.000506442 - 1.442864621
200 C13 Ryd(4d) 0.000062127 - 3.123439624
201 C13 Ryd(3d) 0.000746203 - 2.140033754
202 C13 Ryd(4d) 0.000372960 - 3.632749177
203 C13 Ryd(3d) 0.001087307 - 1.697567711
204 C13 Ryd(4d) 0.000071224 - 3.308267530
205 C14 Cor(1S) 1.999066357 - -10.032170357
206 C14 Val(2S) 0.942358861 - -0.161219469
207 C14 Ryd(3S) 0.001523790 - 1.147973768
208 C14 Ryd(4S) 0.000090847 - 1.768297225
209 C14 Ryd(5S) 0.000013256 - 20.596026980
210 C14 Val(2p) 1.082152773 - -0.052515979
211 C14 Ryd(4p) 0.004871723 - 1.067571280
212 C14 Ryd(3p) 0.000360331 - 0.635798243
213 C14 Ryd(5p) 0.000183206 - 3.505209791
214 C14 Val(2p) 1.145782873 - -0.059865285
215 C14 Ryd(4p) 0.006304130 - 0.990476043
216 C14 Ryd(3p) 0.000287460 - 0.458224623
217 C14 Ryd(5p) 0.000097407 - 3.467525308
218 C14 Val(2p) 0.952874506 - -0.106917504
219 C14 Ryd(4p) 0.001177837 - 0.579145514
220 C14 Ryd(3p) 0.000439470 - 0.335541182
221 C14 Ryd(5p) 0.000017345 - 2.854119768
222 C14 Ryd(3d) 0.000791132 - 2.147097937
223 C14 Ryd(4d) 0.000669825 - 3.623879655
224 C14 Ryd(3d) 0.000411539 - 1.509304197
225 C14 Ryd(4d) 0.000141234 - 3.128707475
226 C14 Ryd(3d) 0.000440558 - 1.421706481
227 C14 Ryd(4d) 0.000123839 - 3.077655534
228 C14 Ryd(3d) 0.000758462 - 2.168474083
229 C14 Ryd(4d) 0.000444793 - 3.603127467
230 C14 Ryd(3d) 0.001141469 - 1.775522820
231 C14 Ryd(4d) 0.000064996 - 3.275372517
232 C15 Cor(1S) 1.998913403 - -10.040987124
233 C15 Val(2S) 0.907049947 - -0.147833594
234 C15 Ryd(3S) 0.001211076 - 1.064598140
235 C15 Ryd(4S) 0.000099296 - 2.516874134
236 C15 Ryd(5S) 0.000006533 - 20.249761233
237 C15 Val(2p) 1.086904094 - -0.076509988
238 C15 Ryd(4p) 0.006082803 - 1.299423619
239 C15 Ryd(3p) 0.000153030 - 0.783440673
240 C15 Ryd(5p) 0.000117275 - 3.410052048
241 C15 Val(2p) 1.097670189 - -0.070418357
242 C15 Ryd(4p) 0.005284897 - 1.266405307
243 C15 Ryd(3p) 0.000313859 - 0.606945790
244 C15 Ryd(5p) 0.000164571 - 3.520539274
245 C15 Val(2p) 1.050522061 - -0.112485917
246 C15 Ryd(4p) 0.001221985 - 0.652606006
247 C15 Ryd(3p) 0.000212625 - 0.522565593
248 C15 Ryd(5p) 0.000037344 - 2.736146532
249 C15 Ryd(3d) 0.000800727 - 1.862852957
250 C15 Ryd(4d) 0.000628087 - 3.747659613
251 C15 Ryd(3d) 0.000372883 - 1.248315924
252 C15 Ryd(4d) 0.000173175 - 3.341454048
253 C15 Ryd(3d) 0.000443017 - 1.318384839
254 C15 Ryd(4d) 0.000251874 - 3.324615385
255 C15 Ryd(3d) 0.000940699 - 2.117915779
256 C15 Ryd(4d) 0.000748471 - 3.665040336
257 C15 Ryd(3d) 0.001007571 - 1.520549584
258 C15 Ryd(4d) 0.000066057 - 3.424019963
259 C16 Cor(1S) 1.999075914 - -10.039721740
260 C16 Val(2S) 0.937963151 - -0.168320459
261 C16 Ryd(3S) 0.001143889 - 1.250689572
262 C16 Ryd(4S) 0.000123886 - 1.300218081
263 C16 Ryd(5S) 0.000011526 - 20.966642790
264 C16 Val(2p) 1.094052382 - -0.063895723
265 C16 Ryd(4p) 0.003320704 - 1.108616664
266 C16 Ryd(3p) 0.000434892 - 0.632292993
267 C16 Ryd(5p) 0.000176732 - 3.435617957
268 C16 Val(2p) 1.136595321 - -0.063808855
269 C16 Ryd(4p) 0.005813549 - 1.007695569
270 C16 Ryd(3p) 0.000281874 - 0.516159403
271 C16 Ryd(5p) 0.000104779 - 3.439998246
272 C16 Val(2p) 0.979037981 - -0.115861434
273 C16 Ryd(4p) 0.001239005 - 0.554976297
274 C16 Ryd(3p) 0.000493370 - 0.381007926
275 C16 Ryd(5p) 0.000037072 - 2.848468666
276 C16 Ryd(3d) 0.000727094 - 2.143234897
277 C16 Ryd(4d) 0.000725162 - 3.594783309
278 C16 Ryd(3d) 0.000428090 - 1.601802002
279 C16 Ryd(4d) 0.000141988 - 3.086536823
280 C16 Ryd(3d) 0.000456237 - 1.507908410
281 C16 Ryd(4d) 0.000086900 - 3.028726086
282 C16 Ryd(3d) 0.000650560 - 2.195804645
283 C16 Ryd(4d) 0.000390871 - 3.564243008
284 C16 Ryd(3d) 0.001117994 - 1.773694865
285 C16 Ryd(4d) 0.000113366 - 3.235998702
286 C17 Cor(1S) 1.999033661 - -10.032367014
287 C17 Val(2S) 0.937996882 - -0.163941242
288 C17 Ryd(4S) 0.001141352 - 1.366974043
289 C17 Ryd(3S) 0.000125920 - 1.032636753
290 C17 Ryd(5S) 0.000016348 - 21.060144009
291 C17 Val(2p) 1.085694223 - -0.061956590
292 C17 Ryd(4p) 0.004239402 - 1.003765174
293 C17 Ryd(3p) 0.000304461 - 0.582114675
294 C17 Ryd(5p) 0.000136305 - 3.461563686
295 C17 Val(2p) 1.143182553 - -0.066110857
296 C17 Ryd(4p) 0.005912662 - 1.003692871
297 C17 Ryd(3p) 0.000240353 - 0.516063716
298 C17 Ryd(5p) 0.000096473 - 3.421219337
299 C17 Val(2p) 1.022661976 - -0.114248570
300 C17 Ryd(4p) 0.001415337 - 0.584680258
301 C17 Ryd(3p) 0.000382440 - 0.403572885
302 C17 Ryd(5p) 0.000033003 - 2.884193181
303 C17 Ryd(3d) 0.000764894 - 2.056107869
304 C17 Ryd(4d) 0.000716207 - 3.592899223
305 C17 Ryd(3d) 0.000330436 - 1.478775364
306 C17 Ryd(4d) 0.000151216 - 3.167986891
307 C17 Ryd(3d) 0.000472930 - 1.402567018
308 C17 Ryd(4d) 0.000104093 - 3.124023844
309 C17 Ryd(3d) 0.000770096 - 2.159787272
310 C17 Ryd(4d) 0.000431633 - 3.637630796
311 C17 Ryd(3d) 0.001114879 - 1.737087085
312 C17 Ryd(4d) 0.000061224 - 3.289453894
313 H18 Val(1S) 0.793193113 - 0.039552206
314 H18 Ryd(2S) 0.000752215 - 1.373934619
315 H18 Ryd(3S) 0.000129463 - 1.781964558
316 H18 Ryd(2p) 0.000120771 - 2.647598865
317 H18 Ryd(2p) 0.000330419 - 2.824012955
318 H18 Ryd(2p) 0.000230550 - 2.025919591
319 H19 Val(1S) 0.791396419 - 0.036972051
320 H19 Ryd(2S) 0.000639469 - 1.225546022
321 H19 Ryd(3S) 0.000156942 - 1.782597797
322 H19 Ryd(2p) 0.000136880 - 2.659418639
323 H19 Ryd(2p) 0.000350590 - 2.827720269
324 H19 Ryd(2p) 0.000202764 - 1.970643114
325 C20 Cor(1S) 1.999280376 - -10.136130642
326 C20 Val(2S) 0.845891948 - -0.155232381
327 C20 Ryd(3S) 0.004035802 - 0.934215634
328 C20 Ryd(4S) 0.000138296 - 2.508821031
329 C20 Ryd(5S) 0.000033856 - 20.779455129
330 C20 Val(2p) 0.964113001 - -0.040793201
331 C20 Ryd(4p) 0.005908540 - 1.279443742
332 C20 Ryd(3p) 0.000580829 - 0.501648378
333 C20 Ryd(5p) 0.000183306 - 2.444620768
334 C20 Val(2p) 0.854158211 - -0.029462970
335 C20 Ryd(4p) 0.014082175 - 1.242817946
336 C20 Ryd(3p) 0.000460434 - 0.525374855
337 C20 Ryd(5p) 0.000117520 - 2.724219050
338 C20 Val(2p) 0.738952264 - -0.106362592
339 C20 Ryd(4p) 0.001958222 - 0.745599534
340 C20 Ryd(3p) 0.000420811 - 0.385195197
341 C20 Ryd(5p) 0.000179434 - 2.546327029
342 C20 Ryd(4d) 0.001182413 - 3.388003903
343 C20 Ryd(3d) 0.000061131 - 3.339482882
344 C20 Ryd(4d) 0.000636191 - 2.766900578
345 C20 Ryd(3d) 0.000111354 - 2.499699022
346 C20 Ryd(4d) 0.000920599 - 2.914381367
347 C20 Ryd(3d) 0.000050369 - 2.569990605
348 C20 Ryd(4d) 0.001674362 - 3.231820848
349 C20 Ryd(3d) 0.000043742 - 3.142426935
350 C20 Ryd(4d) 0.000388495 - 2.914412403
351 C20 Ryd(3d) 0.000108948 - 2.693916194
352 C21 Cor(1S) 1.999279504 - -10.034458681
353 C21 Val(2S) 1.114465780 - -0.270165224
354 C21 Ryd(3S) 0.000445393 - 0.795930057
355 C21 Ryd(4S) 0.000256814 - 1.084360233
356 C21 Ryd(5S) 0.000002148 - 23.251000879
357 C21 Val(2p) 1.196845009 - -0.111084228
358 C21 Ryd(4p) 0.001954023 - 0.787125162
359 C21 Ryd(3p) 0.000272046 - 0.309402934
360 C21 Ryd(5p) 0.000061194 - 3.018648766
361 C21 Val(2p) 1.137476545 - -0.109308857
362 C21 Ryd(4p) 0.001593261 - 0.628360307
363 C21 Ryd(3p) 0.000172874 - 0.352488460
364 C21 Ryd(5p) 0.000043541 - 2.909629867
365 C21 Val(2p) 1.206863545 - -0.111270790
366 C21 Ryd(4p) 0.000295585 - 0.595741367
367 C21 Ryd(3p) 0.000030282 - 0.275836685
368 C21 Ryd(5p) 0.000027737 - 2.990206185
369 C21 Ryd(3d) 0.001651686 - 1.748207961
370 C21 Ryd(4d) 0.000071132 - 3.189467061
371 C21 Ryd(3d) 0.000826765 - 1.377754469
372 C21 Ryd(4d) 0.000089306 - 2.874395019
373 C21 Ryd(3d) 0.000876919 - 1.569090650
374 C21 Ryd(4d) 0.000071564 - 3.067629763
375 C21 Ryd(3d) 0.000904671 - 1.614959373
376 C21 Ryd(4d) 0.000152584 - 3.115174057
377 C21 Ryd(3d) 0.001377251 - 1.659411343
378 C21 Ryd(4d) 0.000044606 - 3.141281760
379 H22 Val(1S) 0.770636366 - 0.040785725
380 H22 Ryd(2S) 0.001403801 - 0.942698496
381 H22 Ryd(3S) 0.000095778 - 1.835971285
382 H22 Ryd(2p) 0.000235999 - 2.780907694
383 H22 Ryd(2p) 0.000120029 - 2.046465987
384 H22 Ryd(2p) 0.000122173 - 1.945481954
385 H23 Val(1S) 0.779862172 - 0.016735276
386 H23 Ryd(2S) 0.000876464 - 0.653788714
387 H23 Ryd(3S) 0.000091230 - 2.171395012
388 H23 Ryd(2p) 0.000133732 - 2.048576269
389 H23 Ryd(2p) 0.000175871 - 2.415444122
390 H23 Ryd(2p) 0.000153463 - 2.280631127
391 H24 Val(1S) 0.779635703 - 0.016865267
392 H24 Ryd(2S) 0.000871907 - 0.655489234
393 H24 Ryd(3S) 0.000090999 - 2.168769715
394 H24 Ryd(2p) 0.000124858 - 1.966996220
395 H24 Ryd(2p) 0.000130830 - 2.096291184
396 H24 Ryd(2p) 0.000206992 - 2.681131703
397 O25 Cor(1S) 1.999757246 - -18.842478099
398 O25 Val(2S) 1.693569494 - -0.885539360
399 O25 Ryd(4S) 0.000602809 - 1.844220749
400 O25 Ryd(3S) 0.000115524 - 1.257224914
401 O25 Ryd(5S) 0.000000173 - 49.518592708
402 O25 Val(2p) 1.813294141 - -0.268292618
403 O25 Ryd(3p) 0.003966410 - 0.809291908
404 O25 Ryd(4p) 0.000057675 - 1.115926051
405 O25 Ryd(5p) 0.000018537 - 5.200383988
406 O25 Val(2p) 1.645734982 - -0.291535103
407 O25 Ryd(3p) 0.001905030 - 0.641927661
408 O25 Ryd(4p) 0.000106702 - 1.254766509
409 O25 Ryd(5p) 0.000050041 - 5.418055598
410 O25 Val(2p) 1.389241570 - -0.250126329
411 O25 Ryd(3p) 0.000932467 - 0.564720307
412 O25 Ryd(4p) 0.000040249 - 0.974744729
413 O25 Ryd(5p) 0.000013528 - 5.024136660
414 O25 Ryd(3d) 0.005380025 - 1.944524595
415 O25 Ryd(4d) 0.000035685 - 6.992224720
416 O25 Ryd(3d) 0.001476355 - 1.579785652
417 O25 Ryd(4d) 0.000010717 - 6.796309627
418 O25 Ryd(3d) 0.004515025 - 1.687619306
419 O25 Ryd(4d) 0.000022361 - 6.881837388
420 O25 Ryd(3d) 0.005300479 - 1.862278017
421 O25 Ryd(4d) 0.000067881 - 6.989968493
422 O25 Ryd(3d) 0.002284027 - 1.705785905
423 O25 Ryd(4d) 0.000009441 - 6.872303110
424 H26 Val(1S) 0.768099915 - 0.062778844
425 H26 Ryd(2S) 0.001066753 - 1.317158174
426 H26 Ryd(3S) 0.000172649 - 1.714833858
427 H26 Ryd(2p) 0.000167634 - 2.668881944
428 H26 Ryd(2p) 0.000326152 - 2.811158402
429 H26 Ryd(2p) 0.000199248 - 2.006980165
430 H27 Val(1S) 0.793356260 - 0.041428264
431 H27 Ryd(2S) 0.000852546 - 1.473554795
432 H27 Ryd(3S) 0.000161804 - 1.642822920
433 H27 Ryd(2p) 0.000148903 - 2.669744573
434 H27 Ryd(2p) 0.000327113 - 2.824046107
435 H27 Ryd(2p) 0.000195597 - 1.998109788
436 H28 Val(1S) 0.787602491 - 0.032217383
437 H28 Ryd(2S) 0.000932330 - 0.913698664
438 H28 Ryd(3S) 0.000101429 - 2.089941628
439 H28 Ryd(2p) 0.000152059 - 2.369698369
440 H28 Ryd(2p) 0.000191401 - 2.546400607
441 H28 Ryd(2p) 0.000238273 - 2.529415397
442 H29 Val(1S) 0.796973024 - 0.029162464
443 H29 Ryd(2S) 0.001214080 - 0.972233167
444 H29 Ryd(3S) 0.000085117 - 2.016263160
445 H29 Ryd(2p) 0.000129842 - 2.396845589
446 H29 Ryd(2p) 0.000213758 - 2.610642576
447 H29 Ryd(2p) 0.000207278 - 2.395919850

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.95%)p2.58(71.98%)d0.00(0.07%) 1.003722781 - -0.110297485
2 BD(1)C2(C1) 2s(26.18%)p2.82(73.74%)d0.00(0.08%) 0.988497240 - -0.109797382
3 BD(1)C1(C12) 1s(28.92%)p2.45(70.98%)d0.00(0.10%) 0.986662997 - -0.099016734
4 BD(1)C12(C1) 12s(31.95%)p2.13(68.01%)d0.00(0.04%) 1.011272563 - -0.109458800
5 BD(1)C1(H28) 1s(21.38%)p3.67(78.54%)d0.00(0.08%) 1.197167942 - -0.134008851
6 BD(1)H28(C1) 28s(99.97%)p0.00(0.03%) 0.787844998 - 0.034015307
7 BD(1)C1(H29) 1s(21.76%)p3.59(78.17%)d0.00(0.08%) 1.195925645 - -0.136617195
8 BD(1)H29(C1) 29s(99.97%)p0.00(0.03%) 0.797224570 - 0.031405432
9 BD(1)C2(C3) 2s(26.70%)p2.74(73.23%)d0.00(0.06%) 1.018798361 - -0.118902108
10 BD(1)C3(C2) 3s(30.08%)p2.32(69.82%)d0.00(0.10%) 0.976438458 - -0.101430263
11 BD(1)C2(C7) 2s(26.92%)p2.71(73.01%)d0.00(0.07%) 1.019789457 - -0.119030466
12 BD(1)C7(C2) 7s(29.87%)p2.34(70.03%)d0.00(0.10%) 0.979196999 - -0.099536688
13 BD(1)C2(H11) 2s(20.21%)p3.94(79.67%)d0.01(0.12%) 1.183248652 - -0.124294499
14 BD(1)H11(C2) 11s(99.97%)p0.00(0.03%) 0.809045934 - 0.033548660
15 BD(1)C3(H4) 3s(23.32%)p3.28(76.59%)d0.00(0.09%) 1.196546834 - -0.133147543
16 BD(1)H4(C3) 4s(99.98%)p0.00(0.02%) 0.797614772 - 0.037195645
17 BD(1)C3(H5) 3s(23.34%)p3.28(76.57%)d0.00(0.09%) 1.194531550 - -0.132791886
18 BD(1)H5(C3) 5s(99.98%)p0.00(0.02%) 0.800916503 - 0.035682414
19 BD(1)C3(H6) 3s(23.23%)p3.30(76.68%)d0.00(0.10%) 1.193126113 - -0.136215583
20 BD(1)H6(C3) 6s(99.98%)p0.00(0.02%) 0.805470958 - 0.032140243
21 BD(1)C7(H8) 7s(23.26%)p3.29(76.64%)d0.00(0.09%) 1.196272338 - -0.130448320
22 BD(1)H8(C7) 8s(99.98%)p0.00(0.02%) 0.798120939 - 0.038799990
23 BD(1)C7(H9) 7s(23.13%)p3.32(76.77%)d0.00(0.10%) 1.190658463 - -0.134100554
24 BD(1)H9(C7) 9s(99.98%)p0.00(0.02%) 0.807693661 - 0.032136114
25 BD(1)C7(H10) 7s(23.70%)p3.22(76.21%)d0.00(0.09%) 1.202245367 - -0.130401411
26 BD(1)H10(C7) 10s(99.98%)p0.00(0.02%) 0.792191361 - 0.045939776
27 BD(1)C12(C13) 12s(33.70%)p1.97(66.23%)d0.00(0.07%) 1.008133258 - -0.075118697
28 BD(1)C13(C12) 13s(35.89%)p1.78(64.00%)d0.00(0.11%) 0.989600938 - -0.064039218
29 BD(1)C12(C17) 12s(34.27%)p1.92(65.66%)d0.00(0.07%) 1.006967666 - -0.073374174
30 BD(1)C17(C12) 17s(36.18%)p1.76(63.72%)d0.00(0.11%) 0.990099450 - -0.063959053
31 BD(2)C12(C17) 12s(0.01%)p1.00(99.96%)d0.00(0.04%) 0.954153171 - -0.108932495
32 BD(2)C17(C12) 17s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.011793480 - -0.118260671
33 BD(1)C13(C14) 13s(35.95%)p1.78(63.94%)d0.00(0.11%) 0.998421219 - -0.065748073
34 BD(1)C14(C13) 14s(36.24%)p1.76(63.65%)d0.00(0.10%) 0.993508349 - -0.061325587
35 BD(2)C13(C14) 13s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.004685495 - -0.116474383
36 BD(2)C14(C13) 14s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.936767306 - -0.110256040
37 BD(1)C13(H27) 13s(28.02%)p2.57(71.94%)d0.00(0.04%) 1.200160237 - -0.135866863
38 BD(1)H27(C13) 27s(99.96%)p0.00(0.04%) 0.793703056 - 0.044081927
39 BD(1)C14(C15) 14s(34.93%)p1.86(64.96%)d0.00(0.11%) 0.975286676 - -0.055372449
40 BD(1)C15(C14) 15s(34.27%)p1.92(65.65%)d0.00(0.08%) 1.019507260 - -0.078109356
41 BD(1)C14(H26) 14s(28.70%)p2.48(71.26%)d0.00(0.04%) 1.224214421 - -0.136551703
42 BD(1)H26(C14) 26s(99.96%)p0.00(0.04%) 0.768455609 - 0.065624399
43 BD(1)C15(C16) 15s(34.85%)p1.87(65.07%)d0.00(0.09%) 1.014641625 - -0.077640252
44 BD(1)C16(C15) 16s(35.64%)p1.80(64.26%)d0.00(0.10%) 0.982846634 - -0.062350510
45 BD(2)C15(C16) 15s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.047778723 - -0.115311716
46 BD(2)C16(C15) 16s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.972630800 - -0.120536790
47 BD(1)C15(C20) 15s(30.78%)p2.25(69.16%)d0.00(0.06%) 1.063829476 - -0.124093280
48 BD(1)C20(C15) 20s(35.20%)p1.84(64.75%)d0.00(0.05%) 0.981758187 - -0.096162256
49 BD(1)C16(C17) 16s(36.11%)p1.77(63.79%)d0.00(0.10%) 0.998057302 - -0.069710710
50 BD(1)C17(C16) 17s(35.63%)p1.80(64.26%)d0.00(0.11%) 0.994257812 - -0.069335537
51 BD(1)C16(H19) 16s(28.11%)p2.56(71.85%)d0.00(0.04%) 1.200432500 - -0.141655813
52 BD(1)H19(C16) 19s(99.96%)p0.00(0.04%) 0.791757734 - 0.039349018
53 BD(1)C17(H18) 17s(28.06%)p2.56(71.90%)d0.00(0.04%) 1.200149893 - -0.137749678
54 BD(1)H18(C17) 18s(99.96%)p0.00(0.04%) 0.793550092 - 0.042152901
55 BD(1)C20(C21) 20s(34.11%)p1.93(65.86%)d0.00(0.03%) 1.001639444 - -0.130137967
56 BD(1)C21(C20) 21s(28.28%)p2.53(71.58%)d0.00(0.14%) 1.041627820 - -0.131961909
57 BD(1)C20(O25) 20s(30.59%)p2.27(69.30%)d0.00(0.11%) 0.694373708 - 0.029338352
58 BD(1)O25(C20) 25s(42.70%)p1.33(56.84%)d0.01(0.46%) 1.311856509 - -0.496120938
59 BD(2)C20(O25) 20s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.733000564 - -0.112887353
60 BD(2)O25(C20) 25s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.377513586 - -0.247937731
61 BD(1)C21(H22) 21s(24.57%)p3.07(75.36%)d0.00(0.07%) 1.222208448 - -0.149153251
62 BD(1)H22(C21) 22s(99.98%)p0.00(0.02%) 0.770828155 - 0.042510362
63 BD(1)C21(H23) 21s(23.56%)p3.24(76.34%)d0.00(0.10%) 1.198955657 - -0.153816665
64 BD(1)H23(C21) 23s(99.98%)p0.00(0.02%) 0.780039788 - 0.018162617
65 BD(1)C21(H24) 21s(23.55%)p3.24(76.34%)d0.00(0.10%) 1.199102967 - -0.153828077
66 BD(1)H24(C21) 24s(99.98%)p0.00(0.02%) 0.779812983 - 0.018288547
67 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999178042 - -10.032474326
68 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999254536 - -10.045538634
69 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999329654 - -10.019715331
70 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999332604 - -10.016762789
71 CR(1)C12 s(100.00%) 1.999020640 - -10.046573534
72 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999032814 - -10.031360310
73 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999068796 - -10.032379613
74 CR(1)C15 s(100.00%) 1.998914228 - -10.041158877
75 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999078392 - -10.039976185
76 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999036828 - -10.032661757
77 CR(1)C20 s(100.00%)p0.00(0.00%) 1.999281697 - -10.135977750
78 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999276540 - -10.034477567
79 CR(1)O25 s(100.00%)p0.00(0.00%) 1.999755523 - -18.843800484
80 LP(1)O25 s(57.22%)p0.75(42.68%)d0.00(0.10%) 1.978946482 - -0.686679806
81 LP(2)O25 s(0.04%)p99.99(99.69%)d7.74(0.28%) 1.893723374 - -0.264730023
82 RY*(1)C1 s(0.77%)p99.99(97.48%)d2.27(1.75%) 0.007423910 - 0.874004275
83 RY*(2)C1 s(17.22%)p4.33(74.54%)d0.48(8.24%) 0.003140381 - 0.881731733
84 RY*(3)C1 s(7.51%)p9.99(75.00%)d2.33(17.49%) 0.000934518 - 0.999871156
85 RY*(4)C1 s(44.09%)p0.65(28.80%)d0.61(27.11%) 0.000501762 - 1.403699862
86 RY*(5)C1 s(13.25%)p3.86(51.16%)d2.69(35.59%) 0.000448433 - 1.446803159
87 RY*(6)C1 s(14.84%)p1.72(25.49%)d4.02(59.67%) 0.000365937 - 1.858867003
88 RY*(7)C1 s(3.44%)p8.10(27.87%)d19.96(68.69%) 0.000300937 - 1.245121683
89 RY*(8)C1 s(2.08%)p31.40(65.29%)d15.69(32.63%) 0.000241289 - 0.894994363
90 RY*(9)C1 s(2.89%)p12.52(36.20%)d21.07(60.91%) 0.000136075 - 1.354983381
91 RY*(10)C1 s(25.08%)p0.82(20.63%)d2.17(54.29%) 0.000133087 - 1.651817615
92 RY*(11)C1 s(9.16%)p4.97(45.51%)d4.95(45.33%) 0.000108782 - 2.025188409
93 RY*(12)C1 s(5.23%)p7.54(39.46%)d10.57(55.30%) 0.000072080 - 1.982003584
94 RY*(13)C1 s(10.34%)p1.50(15.54%)d7.17(74.12%) 0.000057476 - 2.519194528
95 RY*(14)C1 s(7.05%)p9.97(70.26%)d3.22(22.69%) 0.000031245 - 2.143498541
96 RY*(15)C1 s(10.16%)p5.53(56.26%)d3.30(33.58%) 0.000016468 - 2.930136607
97 RY*(16)C1 s(6.36%)p6.24(39.69%)d8.48(53.95%) 0.000011597 - 1.756674855
98 RY*(17)C1 s(20.45%)p0.25(5.03%)d3.64(74.52%) 0.000012815 - 3.819063780
99 RY*(18)C1 s(0.73%)p11.10(8.07%)d99.99(91.21%) 0.000002853 - 3.483956957
100 RY*(19)C1 s(7.93%)p2.53(20.04%)d9.09(72.04%) 0.000012153 - 3.379608525
101 RY*(20)C1 s(0.03%)p99.99(89.78%)d99.99(10.19%) 0.000001898 - 3.414403086
102 RY*(21)C1 s(87.63%)p0.04(3.89%)d0.10(8.48%) 0.000000424 - 20.377598562
103 RY*(22)C1 s(3.76%)p1.15(4.34%)d24.41(91.89%) 0.000005783 - 2.945957011
104 RY*(1)C2 s(8.91%)p9.27(82.62%)d0.95(8.46%) 0.003632838 - 0.884224818
105 RY*(2)C2 s(0.22%)p99.99(89.78%)d45.45(10.00%) 0.002143113 - 1.039080508
106 RY*(3)C2 s(0.86%)p95.20(81.91%)d20.02(17.23%) 0.001366679 - 1.133927515
107 RY*(4)C2 s(0.04%)p99.99(53.00%)d99.99(46.97%) 0.000866567 - 1.662071747
108 RY*(5)C2 s(14.04%)p2.15(30.13%)d3.98(55.83%) 0.000559265 - 2.137615605
109 RY*(6)C2 s(41.36%)p0.58(24.19%)d0.83(34.46%) 0.000392948 - 1.552358417
110 RY*(7)C2 s(39.06%)p0.43(16.86%)d1.13(44.08%) 0.000334501 - 2.190416455
111 RY*(8)C2 s(28.93%)p0.88(25.57%)d1.57(45.51%) 0.000303816 - 2.005964508
112 RY*(9)C2 s(12.94%)p4.90(63.37%)d1.83(23.69%) 0.000197040 - 2.080567243
113 RY*(10)C2 s(9.59%)p1.66(15.87%)d7.78(74.54%) 0.000093196 - 2.295228238
114 RY*(11)C2 s(7.19%)p4.54(32.65%)d8.37(60.17%) 0.000062888 - 1.570699822
115 RY*(12)C2 s(0.79%)p44.83(35.29%)d81.22(63.93%) 0.000038403 - 1.913821688
116 RY*(13)C2 s(6.61%)p7.10(46.93%)d7.02(46.46%) 0.000047654 - 2.296909460
117 RY*(14)C2 s(0.45%)p99.99(82.93%)d37.11(16.62%) 0.000005135 - 2.609405896
118 RY*(15)C2 s(99.87%)p0.00(0.03%)d0.00(0.09%) 0.000000673 - 22.685389837
119 RY*(16)C2 s(4.23%)p0.97(4.11%)d21.69(91.66%) 0.000004853 - 2.132602630
120 RY*(17)C2 s(4.93%)p5.32(26.24%)d13.96(68.83%) 0.000008585 - 2.155607351
121 RY*(18)C2 s(0.38%)p10.31(3.96%)d99.99(95.65%) 0.000007343 - 2.821220878
122 RY*(19)C2 s(17.26%)p4.14(71.38%)d0.66(11.36%) 0.000005810 - 1.735796028
123 RY*(20)C2 s(0.57%)p21.87(12.47%)d99.99(86.96%) 0.000010120 - 2.893478252
124 RY*(21)C2 s(1.30%)p68.21(88.62%)d7.76(10.08%) 0.000003762 - 2.067147325
125 RY*(22)C2 s(0.46%)p27.33(12.44%)d99.99(87.10%) 0.000004208 - 1.628704970
126 RY*(1)C3 s(0.59%)p99.99(94.32%)d8.65(5.09%) 0.002773130 - 0.735262328
127 RY*(2)C3 s(9.20%)p8.90(81.90%)d0.97(8.89%) 0.001806259 - 0.828212147
128 RY*(3)C3 s(39.42%)p0.95(37.33%)d0.59(23.24%) 0.000341938 - 1.122796187
129 RY*(4)C3 s(7.53%)p5.64(42.47%)d6.64(50.00%) 0.000310499 - 0.917163847
130 RY*(5)C3 s(3.98%)p19.42(77.26%)d4.71(18.76%) 0.000226257 - 0.668425101
131 RY*(6)C3 s(3.42%)p9.39(32.14%)d18.82(64.44%) 0.000190103 - 1.714267876
132 RY*(7)C3 s(17.92%)p1.80(32.19%)d2.78(49.89%) 0.000090020 - 1.355792513
133 RY*(8)C3 s(4.51%)p11.72(52.84%)d9.46(42.65%) 0.000063768 - 0.797120280
134 RY*(9)C3 s(6.78%)p6.91(46.84%)d6.84(46.38%) 0.000040503 - 0.739060091
135 RY*(10)C3 s(0.82%)p22.41(18.37%)d98.57(80.81%) 0.000018047 - 1.556348183
136 RY*(11)C3 s(6.77%)p9.42(63.73%)d4.36(29.50%) 0.000004475 - 2.159713813
137 RY*(12)C3 s(0.21%)p99.99(96.06%)d17.42(3.73%) 0.000000968 - 3.147101516
138 RY*(13)C3 s(98.89%)p0.01(0.87%)d0.00(0.23%) 0.000000071 - 23.087801297
139 RY*(14)C3 s(19.03%)p1.62(30.80%)d2.64(50.17%) 0.000002059 - 1.872829720
140 RY*(15)C3 s(65.33%)p0.17(10.92%)d0.36(23.75%) 0.000002645 - 1.259540231
141 RY*(16)C3 s(0.60%)p17.71(10.64%)d99.99(88.76%) 0.000001467 - 3.092970901
142 RY*(17)C3 s(0.07%)p99.99(98.03%)d29.09(1.91%) 0.000000925 - 3.248029158
143 RY*(18)C3 s(2.73%)p2.80(7.64%)d32.86(89.63%) 0.000001155 - 3.257760191
144 RY*(19)C3 s(0.50%)p34.44(17.13%)d99.99(82.37%) 0.000005541 - 1.600376293
145 RY*(20)C3 s(0.19%)p25.09(4.87%)d99.99(94.94%) 0.000001960 - 3.294939551
146 RY*(21)C3 s(11.41%)p3.80(43.36%)d3.96(45.23%) 0.000007426 - 0.865992995
147 RY*(22)C3 s(0.13%)p4.83(0.63%)d99.99(99.24%) 0.000000316 - 3.419661524
148 RY*(1)H4 s(96.50%)p0.04(3.50%) 0.000575428 - 0.833502722
149 RY*(2)H4 s(51.13%)p0.96(48.87%) 0.000168958 - 2.034681223
150 RY*(3)H4 s(0.98%)p99.99(99.02%) 0.000114505 - 2.006927493
151 RY*(4)H4 s(46.07%)p1.17(53.93%) 0.000063012 - 2.287959735
152 RY*(5)H4 s(5.34%)p17.74(94.66%) 0.000028187 - 2.574322039
153 RY*(1)H5 s(96.59%)p0.04(3.41%) 0.000608982 - 0.855322564
154 RY*(2)H5 s(50.75%)p0.97(49.25%) 0.000165722 - 2.052694151
155 RY*(3)H5 s(2.42%)p40.36(97.58%) 0.000117333 - 2.027441833
156 RY*(4)H5 s(45.07%)p1.22(54.93%) 0.000068109 - 2.236271793
157 RY*(5)H5 s(5.19%)p18.26(94.81%) 0.000025865 - 2.571209650
158 RY*(1)H6 s(98.39%)p0.02(1.61%) 0.000998434 - 0.873658793
159 RY*(2)H6 s(31.78%)p2.15(68.22%) 0.000155054 - 2.001559701
160 RY*(3)H6 s(1.04%)p95.58(98.96%) 0.000113539 - 1.981029219
161 RY*(4)H6 s(49.98%)p1.00(50.02%) 0.000061722 - 2.562807241
162 RY*(5)H6 s(18.84%)p4.31(81.16%) 0.000030486 - 2.315389818
163 RY*(1)C7 s(2.74%)p33.37(91.45%)d2.12(5.81%) 0.002524547 - 0.736673906
164 RY*(2)C7 s(12.11%)p6.72(81.42%)d0.53(6.47%) 0.002111693 - 0.820983690
165 RY*(3)C7 s(49.86%)p0.62(30.80%)d0.39(19.35%) 0.000330915 - 1.150382986
166 RY*(4)C7 s(3.03%)p25.42(77.00%)d6.59(19.97%) 0.000259633 - 1.244922216
167 RY*(5)C7 s(7.35%)p5.83(42.85%)d6.77(49.79%) 0.000227598 - 0.860143747
168 RY*(6)C7 s(2.54%)p16.64(42.30%)d21.70(55.16%) 0.000172009 - 1.255063633
169 RY*(7)C7 s(17.98%)p1.83(32.89%)d2.73(49.13%) 0.000101254 - 1.191713326
170 RY*(8)C7 s(1.77%)p21.87(38.63%)d33.75(59.60%) 0.000058646 - 0.940675767
171 RY*(9)C7 s(15.29%)p1.44(22.00%)d4.10(62.71%) 0.000055704 - 1.562889957
172 RY*(10)C7 s(6.59%)p6.90(45.42%)d7.29(47.99%) 0.000028543 - 0.826408621
173 RY*(11)C7 s(3.71%)p12.20(45.24%)d13.76(51.05%) 0.000023415 - 1.351620529
174 RY*(12)C7 s(0.34%)p99.99(93.76%)d17.13(5.90%) 0.000003135 - 2.877683285
175 RY*(13)C7 s(98.33%)p0.01(1.11%)d0.01(0.57%) 0.000000117 - 22.930263702
176 RY*(14)C7 s(0.02%)p99.99(3.01%)d99.99(96.97%) 0.000001684 - 3.157040176
177 RY*(15)C7 s(0.89%)p99.99(96.32%)d3.15(2.80%) 0.000001495 - 3.298405131
178 RY*(16)C7 s(3.84%)p0.62(2.36%)d24.43(93.80%) 0.000001394 - 3.417200953
179 RY*(17)C7 s(20.62%)p1.33(27.48%)d2.52(51.90%) 0.000005255 - 1.170962808
180 RY*(18)C7 s(0.12%)p38.03(4.39%)d99.99(95.50%) 0.000002415 - 3.250633951
181 RY*(19)C7 s(6.93%)p6.89(47.79%)d6.53(45.27%) 0.000004588 - 2.213169351
182 RY*(20)C7 s(10.78%)p0.60(6.52%)d7.67(82.70%) 0.000002836 - 2.848311286
183 RY*(21)C7 s(32.04%)p1.90(60.77%)d0.22(7.19%) 0.000009889 - 0.597521764
184 RY*(22)C7 s(3.16%)p2.16(6.83%)d28.50(90.01%) 0.000002287 - 3.212637220
185 RY*(1)H8 s(96.76%)p0.03(3.24%) 0.000563997 - 0.892823204
186 RY*(2)H8 s(51.80%)p0.93(48.20%) 0.000162201 - 2.021602922
187 RY*(3)H8 s(3.87%)p24.84(96.13%) 0.000111569 - 2.104969206
188 RY*(4)H8 s(42.48%)p1.35(57.52%) 0.000056364 - 2.195738921
189 RY*(5)H8 s(5.11%)p18.58(94.89%) 0.000027198 - 2.573960902
190 RY*(1)H9 s(98.47%)p0.02(1.53%) 0.001013306 - 0.941825517
191 RY*(2)H9 s(29.25%)p2.42(70.75%) 0.000142752 - 2.013392881
192 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000114442 - 1.985703121
193 RY*(4)H9 s(46.57%)p1.15(53.43%) 0.000066479 - 2.633583237
194 RY*(5)H9 s(25.74%)p2.89(74.26%) 0.000029325 - 2.225952126
195 RY*(1)H10 s(95.59%)p0.05(4.41%) 0.000483728 - 0.967818075
196 RY*(2)H10 s(44.32%)p1.26(55.68%) 0.000156412 - 2.058050030
197 RY*(3)H10 s(4.02%)p23.86(95.98%) 0.000114569 - 2.031596955
198 RY*(4)H10 s(50.03%)p1.00(49.97%) 0.000067341 - 2.242087237
199 RY*(5)H10 s(6.06%)p15.50(93.94%) 0.000026984 - 2.572769874
200 RY*(1)H11 s(99.15%)p0.01(0.85%) 0.002540591 - 0.488272743
201 RY*(2)H11 s(0.11%)p99.99(99.89%) 0.000172964 - 2.297128172
202 RY*(3)H11 s(13.25%)p6.55(86.75%) 0.000149007 - 2.289889822
203 RY*(4)H11 s(86.27%)p0.16(13.73%) 0.000107211 - 2.344827597
204 RY*(5)H11 s(1.26%)p78.48(98.74%) 0.000033674 - 2.921324503
205 RY*(1)C12 s(1.78%)p51.42(91.28%)d3.91(6.95%) 0.007775094 - 1.207318127
206 RY*(2)C12 s(2.71%)p33.90(91.85%)d2.01(5.44%) 0.003359699 - 0.973939456
207 RY*(3)C12 s(6.66%)p12.94(86.17%)d1.08(7.17%) 0.002484257 - 0.954112660
208 RY*(4)C12 s(0.18%)p99.99(36.51%)d99.99(63.31%) 0.001356551 - 2.460746509
209 RY*(5)C12 s(32.92%)p0.48(15.80%)d1.56(51.28%) 0.001230038 - 1.753825037
210 RY*(6)C12 s(35.31%)p0.16(5.56%)d1.67(59.12%) 0.000503467 - 1.948384355
211 RY*(7)C12 s(4.43%)p0.63(2.79%)d20.95(92.78%) 0.000463247 - 3.045934003
212 RY*(8)C12 s(35.88%)p0.50(18.03%)d1.28(46.08%) 0.000282923 - 1.509848818
213 RY*(9)C12 s(2.11%)p14.53(30.71%)d31.79(67.17%) 0.000225981 - 1.782873029
214 RY*(10)C12 s(30.66%)p0.18(5.39%)d2.09(63.95%) 0.000112491 - 3.370957097
215 RY*(11)C12 s(2.00%)p27.08(54.06%)d22.01(43.95%) 0.000079127 - 1.989631183
216 RY*(12)C12 s(6.02%)p3.37(20.29%)d12.25(73.70%) 0.000086833 - 3.003138189
217 RY*(13)C12 s(6.60%)p2.63(17.35%)d11.53(76.05%) 0.000057056 - 3.169897904
218 RY*(14)C12 s(1.21%)p77.87(94.59%)d3.45(4.20%) 0.000052929 - 2.641906449
219 RY*(15)C12 s(0.12%)p99.99(40.19%)d99.99(59.69%) 0.000041644 - 2.799037341
220 RY*(16)C12 s(17.89%)p2.67(47.81%)d1.92(34.30%) 0.000022555 - 1.710792221
221 RY*(17)C12 s(10.85%)p3.77(40.87%)d4.45(48.28%) 0.000023878 - 1.489130378
222 RY*(18)C12 s(92.16%)p0.07(6.16%)d0.02(1.68%) 0.000001382 - 19.048263737
223 RY*(19)C12 s(0.57%)p99.99(97.82%)d2.82(1.61%) 0.000001367 - 2.942240864
224 RY*(20)C12 s(2.96%)p20.97(62.17%)d11.76(34.86%) 0.000007852 - 1.704805787
225 RY*(21)C12 s(1.83%)p15.91(29.06%)d37.85(69.12%) 0.000005443 - 2.171836841
226 RY*(22)C12 s(5.22%)p1.09(5.68%)d17.08(89.10%) 0.000002845 - 3.348110899
227 RY*(1)C13 s(0.50%)p99.99(89.27%)d20.42(10.23%) 0.006053893 - 1.296174570
228 RY*(2)C13 s(0.33%)p99.99(97.86%)d5.57(1.82%) 0.002199060 - 1.181202848
229 RY*(3)C13 s(4.68%)p16.47(77.04%)d3.91(18.28%) 0.001015773 - 0.632336306
230 RY*(4)C13 s(34.99%)p0.30(10.39%)d1.56(54.62%) 0.000779461 - 1.959455764
231 RY*(5)C13 s(16.78%)p2.49(41.81%)d2.47(41.41%) 0.000500715 - 2.063041506
232 RY*(6)C13 s(3.07%)p3.82(11.73%)d27.75(85.20%) 0.000355419 - 2.276304712
233 RY*(7)C13 s(32.71%)p0.50(16.47%)d1.55(50.83%) 0.000286310 - 1.470798145
234 RY*(8)C13 s(8.58%)p4.70(40.27%)d5.96(51.15%) 0.000160541 - 2.342854635
235 RY*(9)C13 s(46.03%)p0.35(15.92%)d0.83(38.05%) 0.000106827 - 1.733488189
236 RY*(10)C13 s(6.92%)p2.75(18.99%)d10.71(74.09%) 0.000104965 - 1.416007413
237 RY*(11)C13 s(5.30%)p13.80(73.16%)d4.06(21.53%) 0.000062565 - 1.444540260
238 RY*(12)C13 s(16.67%)p2.14(35.67%)d2.86(47.66%) 0.000032986 - 1.599328874
239 RY*(13)C13 s(2.53%)p10.66(26.99%)d27.83(70.47%) 0.000035932 - 3.056959713
240 RY*(14)C13 s(6.40%)p6.77(43.37%)d7.85(50.23%) 0.000038566 - 3.026202849
241 RY*(15)C13 s(0.44%)p99.99(77.20%)d50.64(22.36%) 0.000008505 - 2.212248464
242 RY*(16)C13 s(0.71%)p78.59(55.65%)d61.64(43.64%) 0.000005102 - 1.635743614
243 RY*(17)C13 s(13.01%)p2.60(33.87%)d4.08(53.12%) 0.000009177 - 1.711109006
244 RY*(18)C13 s(2.34%)p2.55(5.98%)d39.12(91.67%) 0.000002110 - 3.068646290
245 RY*(19)C13 s(1.40%)p66.23(92.90%)d4.06(5.69%) 0.000003958 - 3.000559302
246 RY*(20)C13 s(90.14%)p0.08(6.95%)d0.03(2.91%) 0.000002960 - 19.583311582
247 RY*(21)C13 s(5.40%)p4.29(23.16%)d13.23(71.44%) 0.000007326 - 3.068855368
248 RY*(22)C13 s(1.22%)p4.50(5.49%)d76.36(93.29%) 0.000002295 - 3.361778935
249 RY*(1)C14 s(0.07%)p99.99(92.19%)d99.99(7.74%) 0.006888798 - 1.296161313
250 RY*(2)C14 s(0.19%)p99.99(95.69%)d21.61(4.12%) 0.003145828 - 1.059012189
251 RY*(3)C14 s(52.24%)p0.40(21.09%)d0.51(26.67%) 0.000924002 - 1.338035640
252 RY*(4)C14 s(16.58%)p3.48(57.68%)d1.55(25.74%) 0.000875296 - 0.844224146
253 RY*(5)C14 s(5.81%)p6.97(40.50%)d9.24(53.69%) 0.000498356 - 2.623180778
254 RY*(6)C14 s(0.11%)p27.08(3.03%)d99.99(96.86%) 0.000382758 - 2.595711435
255 RY*(7)C14 s(12.09%)p1.24(14.97%)d6.03(72.94%) 0.000293652 - 1.814856717
256 RY*(8)C14 s(7.06%)p9.63(67.98%)d3.54(24.96%) 0.000213319 - 1.449579789
257 RY*(9)C14 s(17.03%)p2.91(49.55%)d1.96(33.42%) 0.000148192 - 1.599103494
258 RY*(10)C14 s(6.19%)p9.38(58.07%)d5.77(35.74%) 0.000125724 - 1.567484708
259 RY*(11)C14 s(18.38%)p2.39(43.98%)d2.05(37.64%) 0.000082689 - 2.627216302
260 RY*(12)C14 s(14.00%)p1.52(21.24%)d4.63(64.77%) 0.000052080 - 2.561508391
261 RY*(13)C14 s(27.96%)p0.67(18.73%)d1.91(53.31%) 0.000051596 - 2.171113242
262 RY*(14)C14 s(4.34%)p6.27(27.17%)d15.80(68.50%) 0.000015132 - 2.733562192
263 RY*(15)C14 s(11.15%)p6.19(69.03%)d1.78(19.82%) 0.000009097 - 2.946740705
264 RY*(16)C14 s(7.67%)p8.21(62.99%)d3.82(29.34%) 0.000010292 - 1.610053481
265 RY*(17)C14 s(0.98%)p8.96(8.76%)d92.37(90.27%) 0.000006750 - 1.747524340
266 RY*(18)C14 s(0.79%)p4.20(3.30%)d99.99(95.91%) 0.000002651 - 2.808180151
267 RY*(19)C14 s(2.87%)p11.52(33.05%)d22.34(64.08%) 0.000007223 - 1.746036214
268 RY*(20)C14 s(92.61%)p0.03(3.22%)d0.05(4.17%) 0.000004998 - 20.054527074
269 RY*(21)C14 s(0.52%)p99.99(98.92%)d1.10(0.57%) 0.000002858 - 2.857353579
270 RY*(22)C14 s(1.51%)p6.01(9.05%)d59.43(89.45%) 0.000003178 - 3.068788809
271 RY*(1)C15 s(2.02%)p44.89(90.78%)d3.56(7.20%) 0.006572086 - 1.402880432
272 RY*(2)C15 s(1.64%)p57.01(93.28%)d3.11(5.08%) 0.005105014 - 1.307608873
273 RY*(3)C15 s(60.81%)p0.16(9.83%)d0.48(29.36%) 0.001168734 - 1.436469408
274 RY*(4)C15 s(0.10%)p99.99(82.90%)d99.99(16.99%) 0.001017550 - 0.690616850
275 RY*(5)C15 s(15.81%)p0.33(5.22%)d5.00(78.98%) 0.000701900 - 2.172607253
276 RY*(6)C15 s(3.94%)p8.18(32.23%)d16.19(63.83%) 0.000591640 - 2.703076698
277 RY*(7)C15 s(0.12%)p25.29(2.92%)d99.99(96.97%) 0.000466310 - 2.576578502
278 RY*(8)C15 s(6.84%)p8.10(55.41%)d5.52(37.76%) 0.000281410 - 1.745882829
279 RY*(9)C15 s(0.33%)p22.28(7.38%)d99.99(92.29%) 0.000241520 - 2.005154837
280 RY*(10)C15 s(49.18%)p0.17(8.20%)d0.87(42.63%) 0.000119636 - 2.133826967
281 RY*(11)C15 s(3.90%)p4.34(16.90%)d20.33(79.20%) 0.000125057 - 2.550928900
282 RY*(12)C15 s(0.93%)p94.16(87.83%)d12.05(11.24%) 0.000082112 - 2.503764613
283 RY*(13)C15 s(0.63%)p99.99(76.24%)d36.45(23.13%) 0.000060634 - 1.843737524
284 RY*(14)C15 s(24.17%)p0.79(19.01%)d2.35(56.82%) 0.000060805 - 3.537914455
285 RY*(15)C15 s(0.03%)p99.99(21.22%)d99.99(78.75%) 0.000059652 - 1.541880514
286 RY*(16)C15 s(23.92%)p1.79(42.79%)d1.39(33.29%) 0.000039646 - 3.460376693
287 RY*(17)C15 s(4.13%)p13.84(57.18%)d9.36(38.69%) 0.000023514 - 2.748583350
288 RY*(18)C15 s(0.29%)p99.99(81.95%)d62.10(17.76%) 0.000004060 - 0.679163716
289 RY*(19)C15 s(0.02%)p99.99(98.64%)d70.85(1.34%) 0.000000093 - 2.703261003
290 RY*(20)C15 s(0.58%)p11.10(6.43%)d99.99(92.99%) 0.000000835 - 2.674397088
291 RY*(21)C15 s(96.13%)p0.02(2.34%)d0.02(1.52%) 0.000001922 - 18.401917960
292 RY*(22)C15 s(4.59%)p0.32(1.45%)d20.46(93.95%) 0.000002106 - 3.367616808
293 RY*(1)C16 s(0.24%)p99.99(90.87%)d37.32(8.89%) 0.005945215 - 1.291591560
294 RY*(2)C16 s(4.52%)p20.64(93.28%)d0.49(2.20%) 0.001897587 - 1.435843161
295 RY*(3)C16 s(0.28%)p99.99(82.53%)d62.43(17.20%) 0.001059605 - 0.466201983
296 RY*(4)C16 s(43.89%)p0.24(10.64%)d1.04(45.46%) 0.000812541 - 1.969824908
297 RY*(5)C16 s(8.30%)p4.23(35.10%)d6.82(56.60%) 0.000526941 - 2.002362259
298 RY*(6)C16 s(9.00%)p1.46(13.14%)d8.66(77.87%) 0.000462528 - 2.408214692
299 RY*(7)C16 s(7.71%)p3.84(29.59%)d8.14(62.70%) 0.000260143 - 1.729397436
300 RY*(8)C16 s(10.11%)p1.00(10.11%)d7.89(79.78%) 0.000162345 - 1.982421783
301 RY*(9)C16 s(52.58%)p0.46(24.09%)d0.44(23.33%) 0.000147605 - 1.978942920
302 RY*(10)C16 s(1.02%)p34.91(35.75%)d61.74(63.22%) 0.000091283 - 1.031720421
303 RY*(11)C16 s(12.36%)p5.03(62.17%)d2.06(25.46%) 0.000095600 - 1.309693057
304 RY*(12)C16 s(14.18%)p2.84(40.24%)d3.22(45.58%) 0.000062084 - 2.897905771
305 RY*(13)C16 s(17.34%)p1.46(25.25%)d3.31(57.41%) 0.000062821 - 1.929914521
306 RY*(14)C16 s(1.63%)p32.00(52.24%)d28.26(46.13%) 0.000045071 - 1.269090560
307 RY*(15)C16 s(5.40%)p11.10(59.93%)d6.42(34.67%) 0.000032980 - 3.571084316
308 RY*(16)C16 s(8.78%)p7.17(62.90%)d3.23(28.32%) 0.000013048 - 3.191543093
309 RY*(17)C16 s(1.93%)p47.81(92.34%)d2.96(5.73%) 0.000002026 - 2.863035001
310 RY*(18)C16 s(0.05%)p77.03(3.99%)d99.99(95.96%) 0.000000366 - 3.223150751
311 RY*(19)C16 s(0.39%)p30.39(11.84%)d99.99(87.77%) 0.000002002 - 2.144862102
312 RY*(20)C16 s(91.63%)p0.01(1.18%)d0.08(7.19%) 0.000003441 - 19.499773143
313 RY*(21)C16 s(6.86%)p8.93(61.26%)d4.65(31.88%) 0.000009314 - 1.764444512
314 RY*(22)C16 s(1.96%)p0.85(1.67%)d49.21(96.37%) 0.000004116 - 3.196720758
315 RY*(1)C17 s(0.22%)p99.99(89.94%)d44.35(9.84%) 0.006342320 - 1.287906243
316 RY*(2)C17 s(0.61%)p99.99(98.01%)d2.24(1.38%) 0.002239280 - 1.118676656
317 RY*(3)C17 s(9.90%)p7.79(77.14%)d1.31(12.96%) 0.000976253 - 0.567925531
318 RY*(4)C17 s(39.13%)p0.32(12.49%)d1.24(48.37%) 0.000816038 - 1.948107824
319 RY*(5)C17 s(14.72%)p1.95(28.71%)d3.84(56.57%) 0.000468886 - 1.714489098
320 RY*(6)C17 s(3.37%)p5.19(17.47%)d23.49(79.16%) 0.000379727 - 2.492162387
321 RY*(7)C17 s(17.65%)p1.50(26.56%)d3.16(55.79%) 0.000349946 - 2.102530101
322 RY*(8)C17 s(1.82%)p23.54(42.75%)d30.52(55.43%) 0.000168203 - 1.958565227
323 RY*(9)C17 s(8.81%)p4.02(35.40%)d6.33(55.79%) 0.000109456 - 1.101778068
324 RY*(10)C17 s(63.65%)p0.33(20.69%)d0.25(15.66%) 0.000117094 - 1.489807680
325 RY*(11)C17 s(10.68%)p4.90(52.30%)d3.46(37.01%) 0.000049094 - 2.025671076
326 RY*(12)C17 s(2.25%)p12.19(27.42%)d31.27(70.33%) 0.000047987 - 2.205154233
327 RY*(13)C17 s(5.74%)p8.71(50.03%)d7.70(44.23%) 0.000051869 - 2.354430677
328 RY*(14)C17 s(0.12%)p99.99(56.54%)d99.99(43.34%) 0.000023650 - 2.642631124
329 RY*(15)C17 s(15.21%)p2.92(44.49%)d2.65(40.30%) 0.000024139 - 2.882049279
330 RY*(16)C17 s(6.69%)p2.15(14.36%)d11.81(78.95%) 0.000004262 - 2.814664466
331 RY*(17)C17 s(0.39%)p99.99(93.36%)d15.95(6.25%) 0.000001726 - 2.893391835
332 RY*(18)C17 s(3.88%)p2.17(8.43%)d22.62(87.69%) 0.000001621 - 3.126773979
333 RY*(19)C17 s(6.02%)p8.70(52.38%)d6.91(41.60%) 0.000009286 - 1.673985430
334 RY*(20)C17 s(7.23%)p3.77(27.24%)d9.07(65.53%) 0.000006525 - 3.300170479
335 RY*(21)C17 s(81.00%)p0.21(16.78%)d0.03(2.22%) 0.000003747 - 17.881758764
336 RY*(22)C17 s(1.05%)p7.31(7.64%)d87.28(91.31%) 0.000002387 - 3.367652111
337 RY*(1)H18 s(99.94%)p0.00(0.06%) 0.000755110 - 1.366955462
338 RY*(2)H18 s(0.10%)p99.99(99.90%) 0.000215861 - 1.953916439
339 RY*(3)H18 s(83.45%)p0.20(16.55%) 0.000147451 - 2.157767551
340 RY*(4)H18 s(13.76%)p6.27(86.24%) 0.000044628 - 2.568283470
341 RY*(5)H18 s(2.79%)p34.79(97.21%) 0.000043390 - 2.603906972
342 RY*(1)H19 s(98.72%)p0.01(1.28%) 0.000648110 - 1.266643798
343 RY*(2)H19 s(0.00%)p1.00(100.00%) 0.000211005 - 1.920376776
344 RY*(3)H19 s(91.20%)p0.10(8.80%) 0.000167851 - 2.007334717
345 RY*(4)H19 s(4.31%)p22.20(95.69%) 0.000061617 - 2.642282400
346 RY*(5)H19 s(5.82%)p16.19(94.18%) 0.000036749 - 2.626911183
347 RY*(1)C20 s(12.13%)p7.23(87.72%)d0.01(0.14%) 0.015969708 - 1.016411276
348 RY*(2)C20 s(2.18%)p33.90(73.94%)d10.95(23.88%) 0.003990088 - 1.784957687
349 RY*(3)C20 s(12.31%)p3.42(42.14%)d3.70(45.56%) 0.001944272 - 2.067509550
350 RY*(4)C20 s(0.01%)p1.00(37.09%)d1.70(62.90%) 0.001415941 - 1.729100179
351 RY*(5)C20 s(27.35%)p1.36(37.17%)d1.30(35.48%) 0.000711541 - 1.685941374
352 RY*(6)C20 s(0.05%)p99.99(23.19%)d99.99(76.76%) 0.000660536 - 1.693829135
353 RY*(7)C20 s(33.13%)p0.86(28.48%)d1.16(38.39%) 0.000339937 - 2.414128624
354 RY*(8)C20 s(17.55%)p4.36(76.47%)d0.34(5.98%) 0.000289517 - 1.367106035
355 RY*(9)C20 s(13.12%)p1.46(19.21%)d5.16(67.66%) 0.000120034 - 4.521774190
356 RY*(10)C20 s(0.08%)p99.99(41.64%)d99.99(58.28%) 0.000045838 - 1.558899753
357 RY*(11)C20 s(6.23%)p8.85(55.07%)d6.22(38.70%) 0.000046556 - 2.061651155
358 RY*(12)C20 s(69.12%)p0.19(12.84%)d0.26(18.04%) 0.000044765 - 5.614590117
359 RY*(13)C20 s(18.15%)p2.19(39.78%)d2.32(42.07%) 0.000014050 - 6.511187118
360 RY*(14)C20 s(4.79%)p3.17(15.20%)d16.69(80.00%) 0.000009183 - 3.010588808
361 RY*(15)C20 s(1.82%)p52.49(95.43%)d1.51(2.75%) 0.000009455 - 1.899483416
362 RY*(16)C20 s(1.58%)p1.52(2.41%)d60.68(96.01%) 0.000000291 - 3.059247630
363 RY*(17)C20 s(0.09%)p99.99(97.14%)d32.12(2.77%) 0.000000417 - 0.447022101
364 RY*(18)C20 s(1.63%)p1.58(2.57%)d58.81(95.80%) 0.000001320 - 2.975774912
365 RY*(19)C20 s(0.09%)p99.99(99.47%)d5.27(0.45%) 0.000000717 - 2.744599930
366 RY*(20)C20 s(0.08%)p99.99(10.31%)d99.99(89.61%) 0.000001970 - 3.001441211
367 RY*(21)C20 s(72.58%)p0.01(0.52%)d0.37(26.90%) 0.000000747 - 11.560950259
368 RY*(22)C20 s(6.03%)p0.40(2.43%)d15.19(91.55%) 0.000002144 - 3.330423763
369 RY*(1)C21 s(6.80%)p13.14(89.39%)d0.56(3.81%) 0.002313470 - 0.858814269
370 RY*(2)C21 s(19.32%)p2.81(54.24%)d1.37(26.44%) 0.001106975 - 0.880561667
371 RY*(3)C21 s(21.37%)p1.31(27.92%)d2.37(50.71%) 0.000552447 - 0.988169877
372 RY*(4)C21 s(0.01%)p1.00(40.20%)d1.49(59.80%) 0.000331827 - 0.917441447
373 RY*(5)C21 s(7.44%)p7.53(56.02%)d4.91(36.54%) 0.000210654 - 0.867828423
374 RY*(6)C21 s(0.05%)p99.99(15.66%)d99.99(84.29%) 0.000175601 - 1.494206427
375 RY*(7)C21 s(14.15%)p3.08(43.62%)d2.98(42.23%) 0.000147180 - 2.258222092
376 RY*(8)C21 s(14.57%)p3.95(57.59%)d1.91(27.83%) 0.000057085 - 2.126161741
377 RY*(9)C21 s(1.55%)p28.22(43.81%)d35.19(54.63%) 0.000030050 - 0.732751983
378 RY*(10)C21 s(48.82%)p0.32(15.63%)d0.73(35.55%) 0.000024749 - 0.859941705
379 RY*(11)C21 s(0.27%)p99.99(75.59%)d89.20(24.13%) 0.000000465 - 0.494649945
380 RY*(12)C21 s(0.01%)p1.00(97.07%)d0.03(2.92%) 0.000000362 - 2.980423341
381 RY*(13)C21 s(8.70%)p8.68(75.52%)d1.81(15.78%) 0.000002902 - 2.459903497
382 RY*(14)C21 s(0.15%)p11.70(1.75%)d99.99(98.10%) 0.000002171 - 3.494295498
383 RY*(15)C21 s(98.66%)p0.01(1.20%)d0.00(0.14%) 0.000000147 - 22.792813233
384 RY*(16)C21 s(0.89%)p1.59(1.42%)d99.99(97.69%) 0.000000314 - 3.313465129
385 RY*(17)C21 s(17.09%)p4.46(76.27%)d0.39(6.64%) 0.000008094 - 0.658385663
386 RY*(18)C21 s(0.87%)p27.42(23.87%)d86.47(75.26%) 0.000000540 - 2.687308660
387 RY*(19)C21 s(21.72%)p2.06(44.85%)d1.54(33.43%) 0.000003483 - 1.959868505
388 RY*(20)C21 s(2.01%)p0.89(1.78%)d47.90(96.21%) 0.000001554 - 3.436573190
389 RY*(21)C21 s(15.11%)p3.40(51.33%)d2.22(33.56%) 0.000008713 - 0.761930176
390 RY*(22)C21 s(0.49%)p11.47(5.65%)d99.99(93.86%) 0.000001550 - 3.319335577
391 RY*(1)H22 s(98.06%)p0.02(1.94%) 0.001431063 - 0.980851847
392 RY*(2)H22 s(58.59%)p0.71(41.41%) 0.000121870 - 2.110389455
393 RY*(3)H22 s(2.33%)p42.00(97.67%) 0.000114972 - 1.906011280
394 RY*(4)H22 s(18.28%)p4.47(81.72%) 0.000089639 - 2.215185537
395 RY*(5)H22 s(22.77%)p3.39(77.23%) 0.000028446 - 2.337362660
396 RY*(1)H23 s(96.99%)p0.03(3.01%) 0.000902536 - 0.744251570
397 RY*(2)H23 s(18.40%)p4.44(81.60%) 0.000124432 - 1.943608498
398 RY*(3)H23 s(23.20%)p3.31(76.80%) 0.000128984 - 2.072779943
399 RY*(4)H23 s(56.30%)p0.78(43.70%) 0.000067248 - 2.200058051
400 RY*(5)H23 s(5.14%)p18.47(94.86%) 0.000029944 - 2.607709844
401 RY*(1)H24 s(96.90%)p0.03(3.10%) 0.000898579 - 0.747386108
402 RY*(2)H24 s(16.99%)p4.89(83.01%) 0.000127768 - 2.060970907
403 RY*(3)H24 s(24.13%)p3.14(75.87%) 0.000124705 - 1.953003990
404 RY*(4)H24 s(56.76%)p0.76(43.24%) 0.000067596 - 2.200695484
405 RY*(5)H24 s(5.23%)p18.11(94.77%) 0.000029659 - 2.605198289
406 RY*(1)O25 s(1.75%)p55.34(96.98%)d0.72(1.26%) 0.004696654 - 0.889808965
407 RY*(2)O25 s(0.01%)p99.99(94.33%)d99.99(5.66%) 0.000827359 - 0.772030465
408 RY*(3)O25 s(57.56%)p0.60(34.41%)d0.14(8.02%) 0.000570033 - 1.329645076
409 RY*(4)O25 s(15.04%)p3.73(56.16%)d1.91(28.80%) 0.000214768 - 1.348694648
410 RY*(5)O25 s(13.69%)p1.96(26.84%)d4.35(59.47%) 0.000129546 - 2.126568685
411 RY*(6)O25 s(0.12%)p99.99(20.06%)d99.99(79.82%) 0.000093759 - 1.481644436
412 RY*(7)O25 s(12.39%)p2.25(27.86%)d4.82(59.75%) 0.000081588 - 2.206019373
413 RY*(8)O25 s(14.69%)p5.40(79.31%)d0.41(6.00%) 0.000035594 - 1.430760245
414 RY*(9)O25 s(3.64%)p7.54(27.45%)d18.93(68.91%) 0.000036760 - 2.466015647
415 RY*(10)O25 s(9.53%)p6.65(63.42%)d2.84(27.05%) 0.000014725 - 2.107528979
416 RY*(11)O25 s(0.06%)p99.99(80.15%)d99.99(19.79%) 0.000001785 - 1.137544408
417 RY*(12)O25 s(0.20%)p99.99(97.55%)d11.57(2.26%) 0.000000120 - 4.926373538
418 RY*(13)O25 s(67.19%)p0.15(9.74%)d0.34(23.07%) 0.000004648 - 1.439092309
419 RY*(14)O25 s(0.82%)p4.09(3.36%)d99.99(95.82%) 0.000000629 - 6.471490488
420 RY*(15)O25 s(99.95%)p0.00(0.02%)d0.00(0.04%) 0.000000031 - 49.512057098
421 RY*(16)O25 s(0.06%)p26.34(1.58%)d99.99(98.36%) 0.000000403 - 6.599135756
422 RY*(17)O25 s(0.22%)p20.28(4.38%)d99.99(95.41%) 0.000001016 - 1.610658461
423 RY*(18)O25 s(0.01%)p1.00(2.37%)d41.18(97.62%) 0.000000298 - 6.660720025
424 RY*(19)O25 s(2.28%)p34.68(78.92%)d8.26(18.80%) 0.000001958 - 4.169762188
425 RY*(20)O25 s(0.37%)p3.23(1.20%)d99.99(98.43%) 0.000000302 - 6.725933785
426 RY*(21)O25 s(0.43%)p99.99(93.40%)d14.24(6.16%) 0.000000856 - 4.825646008
427 RY*(22)O25 s(0.04%)p47.46(1.68%)d99.99(98.29%) 0.000000267 - 6.700795485
428 RY*(1)H26 s(97.47%)p0.03(2.53%) 0.001096712 - 1.361323490
429 RY*(2)H26 s(85.23%)p0.17(14.77%) 0.000195819 - 2.062097790
430 RY*(3)H26 s(0.05%)p99.99(99.95%) 0.000183788 - 1.939301497
431 RY*(4)H26 s(4.36%)p21.92(95.64%) 0.000062913 - 2.609125659
432 RY*(5)H26 s(12.94%)p6.73(87.06%) 0.000037511 - 2.544318553
433 RY*(1)H27 s(99.84%)p0.00(0.16%) 0.000856681 - 1.475111074
434 RY*(2)H27 s(26.45%)p2.78(73.55%) 0.000222729 - 1.909916716
435 RY*(3)H27 s(61.57%)p0.62(38.43%) 0.000159117 - 1.987569975
436 RY*(4)H27 s(0.13%)p99.99(99.87%) 0.000055736 - 2.639721047
437 RY*(5)H27 s(12.06%)p7.29(87.94%) 0.000044905 - 2.593305709
438 RY*(1)H28 s(97.62%)p0.02(2.38%) 0.000955055 - 0.953984802
439 RY*(2)H28 s(1.97%)p49.75(98.03%) 0.000163118 - 2.341422283
440 RY*(3)H28 s(46.27%)p1.16(53.73%) 0.000137764 - 2.094295740
441 RY*(4)H28 s(48.94%)p1.04(51.06%) 0.000069866 - 2.436995150
442 RY*(5)H28 s(5.23%)p18.13(94.77%) 0.000047181 - 2.620658767
443 RY*(1)H29 s(98.53%)p0.01(1.47%) 0.001235746 - 1.000702479
444 RY*(2)H29 s(25.69%)p2.89(74.31%) 0.000142984 - 2.115399349
445 RY*(3)H29 s(8.29%)p11.06(91.71%) 0.000115498 - 2.281492662
446 RY*(4)H29 s(45.40%)p1.20(54.60%) 0.000072707 - 2.661578918
447 RY*(5)H29 s(22.12%)p3.52(77.88%) 0.000031593 - 2.330487966

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.966700476 - -0.590595989
2 BD(1)C1-C12 3, 4 1.976377508 - -0.629929238
3 BD(1)C1-H28 5, 6 1.971044326 - -0.492365477
4 BD(1)C1-H29 7, 8 1.978619685 - -0.495231726
5 BD(1)C2-C3 9, 10 1.981720734 - -0.602192647
6 BD(1)C2-C7 11, 12 1.983249185 - -0.601963281
7 BD(1)C2-H11 13, 14 1.966917931 - -0.479739445
8 BD(1)C3-H4 15, 16 1.988463923 - -0.498635025
9 BD(1)C3-H5 17, 18 1.989207220 - -0.499372344
10 BD(1)C3-H6 19, 20 1.989039762 - -0.498958784
11 BD(1)C7-H8 21, 22 1.988448608 - -0.496340846
12 BD(1)C7-H9 23, 24 1.988830743 - -0.497145681
13 BD(1)C7-H10 25, 26 1.988122668 - -0.496725564
14 BD(1)C12-C13 27, 28 1.972007479 - -0.696570757
15 BD(1)C12-C17 29, 30 1.972911134 - -0.702240274
16 BD(2)C12-C17 31, 32 1.636401872 - -0.256397577
17 BD(1)C13-C14 33, 34 1.977793203 - -0.707144589
18 BD(2)C13-C14 35, 36 1.664580886 - -0.257113305
19 BD(1)C13-H27 37, 38 1.978250651 - -0.518591449
20 BD(1)C14-C15 39, 40 1.971978638 - -0.692432484
21 BD(1)C14-H26 41, 42 1.977480590 - -0.512451393
22 BD(1)C15-C16 43, 44 1.974357701 - -0.703337783
23 BD(2)C15-C16 45, 46 1.648063728 - -0.259305404
24 BD(1)C15-C20 47, 48 1.977643765 - -0.654507615
25 BD(1)C16-C17 49, 50 1.977139254 - -0.706891884
26 BD(1)C16-H19 51, 52 1.978009188 - -0.527993861
27 BD(1)C17-H18 53, 54 1.978409298 - -0.520603732
28 BD(1)C20-C21 55, 56 1.989363763 - -0.640557119
29 BD(1)C20-O25 57, 58 1.994931625 - -1.075268453
30 BD(2)C20-O25 59, 60 1.972741460 - -0.375837604
31 BD(1)C21-H22 61, 62 1.988957879 - -0.510474989
32 BD(1)C21-H23 63, 64 1.973113067 - -0.516267039
33 BD(1)C21-H24 65, 66 1.973038952 - -0.516191814
34 CR(1)C1 67 1.999178042 - -10.032474326
35 CR(1)C2 68 1.999254536 - -10.045538634
36 CR(1)C3 69 1.999329654 - -10.019715331
37 CR(1)C7 70 1.999332604 - -10.016762789
38 CR(1)C12 71 1.999020640 - -10.046573534
39 CR(1)C13 72 1.999032814 - -10.031360310
40 CR(1)C14 73 1.999068796 - -10.032379613
41 CR(1)C15 74 1.998914228 - -10.041158877
42 CR(1)C16 75 1.999078392 - -10.039976185
43 CR(1)C17 76 1.999036828 - -10.032661757
44 CR(1)C20 77 1.999281697 - -10.135977750
45 CR(1)C21 78 1.999276540 - -10.034477567
46 CR(1)O25 79 1.999755523 - -18.843800484
47 LP(1)O25 80 1.978946482 - -0.686679806
48 LP(2)O25 81 1.893723374 - -0.264730023
49 RY*(1)C1 82 0.007423910 - 0.874004275
50 RY*(2)C1 83 0.003140381 - 0.881731733
51 RY*(3)C1 84 0.000934518 - 0.999871156
52 RY*(4)C1 85 0.000501762 - 1.403699862
53 RY*(5)C1 86 0.000448433 - 1.446803159
54 RY*(6)C1 87 0.000365937 - 1.858867003
55 RY*(7)C1 88 0.000300937 - 1.245121683
56 RY*(8)C1 89 0.000241289 - 0.894994363
57 RY*(9)C1 90 0.000136075 - 1.354983381
58 RY*(10)C1 91 0.000133087 - 1.651817615
59 RY*(11)C1 92 0.000108782 - 2.025188409
60 RY*(12)C1 93 0.000072080 - 1.982003584
61 RY*(13)C1 94 0.000057476 - 2.519194528
62 RY*(14)C1 95 0.000031245 - 2.143498541
63 RY*(15)C1 96 0.000016468 - 2.930136607
64 RY*(16)C1 97 0.000011597 - 1.756674855
65 RY*(17)C1 98 0.000012815 - 3.819063780
66 RY*(18)C1 99 0.000002853 - 3.483956957
67 RY*(19)C1 100 0.000012153 - 3.379608525
68 RY*(20)C1 101 0.000001898 - 3.414403086
69 RY*(21)C1 102 0.000000424 - 20.377598562
70 RY*(22)C1 103 0.000005783 - 2.945957011
71 RY*(1)C2 104 0.003632838 - 0.884224818
72 RY*(2)C2 105 0.002143113 - 1.039080508
73 RY*(3)C2 106 0.001366679 - 1.133927515
74 RY*(4)C2 107 0.000866567 - 1.662071747
75 RY*(5)C2 108 0.000559265 - 2.137615605
76 RY*(6)C2 109 0.000392948 - 1.552358417
77 RY*(7)C2 110 0.000334501 - 2.190416455
78 RY*(8)C2 111 0.000303816 - 2.005964508
79 RY*(9)C2 112 0.000197040 - 2.080567243
80 RY*(10)C2 113 0.000093196 - 2.295228238
81 RY*(11)C2 114 0.000062888 - 1.570699822
82 RY*(12)C2 115 0.000038403 - 1.913821688
83 RY*(13)C2 116 0.000047654 - 2.296909460
84 RY*(14)C2 117 0.000005135 - 2.609405896
85 RY*(15)C2 118 0.000000673 - 22.685389837
86 RY*(16)C2 119 0.000004853 - 2.132602630
87 RY*(17)C2 120 0.000008585 - 2.155607351
88 RY*(18)C2 121 0.000007343 - 2.821220878
89 RY*(19)C2 122 0.000005810 - 1.735796028
90 RY*(20)C2 123 0.000010120 - 2.893478252
91 RY*(21)C2 124 0.000003762 - 2.067147325
92 RY*(22)C2 125 0.000004208 - 1.628704970
93 RY*(1)C3 126 0.002773130 - 0.735262328
94 RY*(2)C3 127 0.001806259 - 0.828212147
95 RY*(3)C3 128 0.000341938 - 1.122796187
96 RY*(4)C3 129 0.000310499 - 0.917163847
97 RY*(5)C3 130 0.000226257 - 0.668425101
98 RY*(6)C3 131 0.000190103 - 1.714267876
99 RY*(7)C3 132 0.000090020 - 1.355792513
100 RY*(8)C3 133 0.000063768 - 0.797120280
101 RY*(9)C3 134 0.000040503 - 0.739060091
102 RY*(10)C3 135 0.000018047 - 1.556348183
103 RY*(11)C3 136 0.000004475 - 2.159713813
104 RY*(12)C3 137 0.000000968 - 3.147101516
105 RY*(13)C3 138 0.000000071 - 23.087801297
106 RY*(14)C3 139 0.000002059 - 1.872829720
107 RY*(15)C3 140 0.000002645 - 1.259540231
108 RY*(16)C3 141 0.000001467 - 3.092970901
109 RY*(17)C3 142 0.000000925 - 3.248029158
110 RY*(18)C3 143 0.000001155 - 3.257760191
111 RY*(19)C3 144 0.000005541 - 1.600376293
112 RY*(20)C3 145 0.000001960 - 3.294939551
113 RY*(21)C3 146 0.000007426 - 0.865992995
114 RY*(22)C3 147 0.000000316 - 3.419661524
115 RY*(1)H4 148 0.000575428 - 0.833502722
116 RY*(2)H4 149 0.000168958 - 2.034681223
117 RY*(3)H4 150 0.000114505 - 2.006927493
118 RY*(4)H4 151 0.000063012 - 2.287959735
119 RY*(5)H4 152 0.000028187 - 2.574322039
120 RY*(1)H5 153 0.000608982 - 0.855322564
121 RY*(2)H5 154 0.000165722 - 2.052694151
122 RY*(3)H5 155 0.000117333 - 2.027441833
123 RY*(4)H5 156 0.000068109 - 2.236271793
124 RY*(5)H5 157 0.000025865 - 2.571209650
125 RY*(1)H6 158 0.000998434 - 0.873658793
126 RY*(2)H6 159 0.000155054 - 2.001559701
127 RY*(3)H6 160 0.000113539 - 1.981029219
128 RY*(4)H6 161 0.000061722 - 2.562807241
129 RY*(5)H6 162 0.000030486 - 2.315389818
130 RY*(1)C7 163 0.002524547 - 0.736673906
131 RY*(2)C7 164 0.002111693 - 0.820983690
132 RY*(3)C7 165 0.000330915 - 1.150382986
133 RY*(4)C7 166 0.000259633 - 1.244922216
134 RY*(5)C7 167 0.000227598 - 0.860143747
135 RY*(6)C7 168 0.000172009 - 1.255063633
136 RY*(7)C7 169 0.000101254 - 1.191713326
137 RY*(8)C7 170 0.000058646 - 0.940675767
138 RY*(9)C7 171 0.000055704 - 1.562889957
139 RY*(10)C7 172 0.000028543 - 0.826408621
140 RY*(11)C7 173 0.000023415 - 1.351620529
141 RY*(12)C7 174 0.000003135 - 2.877683285
142 RY*(13)C7 175 0.000000117 - 22.930263702
143 RY*(14)C7 176 0.000001684 - 3.157040176
144 RY*(15)C7 177 0.000001495 - 3.298405131
145 RY*(16)C7 178 0.000001394 - 3.417200953
146 RY*(17)C7 179 0.000005255 - 1.170962808
147 RY*(18)C7 180 0.000002415 - 3.250633951
148 RY*(19)C7 181 0.000004588 - 2.213169351
149 RY*(20)C7 182 0.000002836 - 2.848311286
150 RY*(21)C7 183 0.000009889 - 0.597521764
151 RY*(22)C7 184 0.000002287 - 3.212637220
152 RY*(1)H8 185 0.000563997 - 0.892823204
153 RY*(2)H8 186 0.000162201 - 2.021602922
154 RY*(3)H8 187 0.000111569 - 2.104969206
155 RY*(4)H8 188 0.000056364 - 2.195738921
156 RY*(5)H8 189 0.000027198 - 2.573960902
157 RY*(1)H9 190 0.001013306 - 0.941825517
158 RY*(2)H9 191 0.000142752 - 2.013392881
159 RY*(3)H9 192 0.000114442 - 1.985703121
160 RY*(4)H9 193 0.000066479 - 2.633583237
161 RY*(5)H9 194 0.000029325 - 2.225952126
162 RY*(1)H10 195 0.000483728 - 0.967818075
163 RY*(2)H10 196 0.000156412 - 2.058050030
164 RY*(3)H10 197 0.000114569 - 2.031596955
165 RY*(4)H10 198 0.000067341 - 2.242087237
166 RY*(5)H10 199 0.000026984 - 2.572769874
167 RY*(1)H11 200 0.002540591 - 0.488272743
168 RY*(2)H11 201 0.000172964 - 2.297128172
169 RY*(3)H11 202 0.000149007 - 2.289889822
170 RY*(4)H11 203 0.000107211 - 2.344827597
171 RY*(5)H11 204 0.000033674 - 2.921324503
172 RY*(1)C12 205 0.007775094 - 1.207318127
173 RY*(2)C12 206 0.003359699 - 0.973939456
174 RY*(3)C12 207 0.002484257 - 0.954112660
175 RY*(4)C12 208 0.001356551 - 2.460746509
176 RY*(5)C12 209 0.001230038 - 1.753825037
177 RY*(6)C12 210 0.000503467 - 1.948384355
178 RY*(7)C12 211 0.000463247 - 3.045934003
179 RY*(8)C12 212 0.000282923 - 1.509848818
180 RY*(9)C12 213 0.000225981 - 1.782873029
181 RY*(10)C12 214 0.000112491 - 3.370957097
182 RY*(11)C12 215 0.000079127 - 1.989631183
183 RY*(12)C12 216 0.000086833 - 3.003138189
184 RY*(13)C12 217 0.000057056 - 3.169897904
185 RY*(14)C12 218 0.000052929 - 2.641906449
186 RY*(15)C12 219 0.000041644 - 2.799037341
187 RY*(16)C12 220 0.000022555 - 1.710792221
188 RY*(17)C12 221 0.000023878 - 1.489130378
189 RY*(18)C12 222 0.000001382 - 19.048263737
190 RY*(19)C12 223 0.000001367 - 2.942240864
191 RY*(20)C12 224 0.000007852 - 1.704805787
192 RY*(21)C12 225 0.000005443 - 2.171836841
193 RY*(22)C12 226 0.000002845 - 3.348110899
194 RY*(1)C13 227 0.006053893 - 1.296174570
195 RY*(2)C13 228 0.002199060 - 1.181202848
196 RY*(3)C13 229 0.001015773 - 0.632336306
197 RY*(4)C13 230 0.000779461 - 1.959455764
198 RY*(5)C13 231 0.000500715 - 2.063041506
199 RY*(6)C13 232 0.000355419 - 2.276304712
200 RY*(7)C13 233 0.000286310 - 1.470798145
201 RY*(8)C13 234 0.000160541 - 2.342854635
202 RY*(9)C13 235 0.000106827 - 1.733488189
203 RY*(10)C13 236 0.000104965 - 1.416007413
204 RY*(11)C13 237 0.000062565 - 1.444540260
205 RY*(12)C13 238 0.000032986 - 1.599328874
206 RY*(13)C13 239 0.000035932 - 3.056959713
207 RY*(14)C13 240 0.000038566 - 3.026202849
208 RY*(15)C13 241 0.000008505 - 2.212248464
209 RY*(16)C13 242 0.000005102 - 1.635743614
210 RY*(17)C13 243 0.000009177 - 1.711109006
211 RY*(18)C13 244 0.000002110 - 3.068646290
212 RY*(19)C13 245 0.000003958 - 3.000559302
213 RY*(20)C13 246 0.000002960 - 19.583311582
214 RY*(21)C13 247 0.000007326 - 3.068855368
215 RY*(22)C13 248 0.000002295 - 3.361778935
216 RY*(1)C14 249 0.006888798 - 1.296161313
217 RY*(2)C14 250 0.003145828 - 1.059012189
218 RY*(3)C14 251 0.000924002 - 1.338035640
219 RY*(4)C14 252 0.000875296 - 0.844224146
220 RY*(5)C14 253 0.000498356 - 2.623180778
221 RY*(6)C14 254 0.000382758 - 2.595711435
222 RY*(7)C14 255 0.000293652 - 1.814856717
223 RY*(8)C14 256 0.000213319 - 1.449579789
224 RY*(9)C14 257 0.000148192 - 1.599103494
225 RY*(10)C14 258 0.000125724 - 1.567484708
226 RY*(11)C14 259 0.000082689 - 2.627216302
227 RY*(12)C14 260 0.000052080 - 2.561508391
228 RY*(13)C14 261 0.000051596 - 2.171113242
229 RY*(14)C14 262 0.000015132 - 2.733562192
230 RY*(15)C14 263 0.000009097 - 2.946740705
231 RY*(16)C14 264 0.000010292 - 1.610053481
232 RY*(17)C14 265 0.000006750 - 1.747524340
233 RY*(18)C14 266 0.000002651 - 2.808180151
234 RY*(19)C14 267 0.000007223 - 1.746036214
235 RY*(20)C14 268 0.000004998 - 20.054527074
236 RY*(21)C14 269 0.000002858 - 2.857353579
237 RY*(22)C14 270 0.000003178 - 3.068788809
238 RY*(1)C15 271 0.006572086 - 1.402880432
239 RY*(2)C15 272 0.005105014 - 1.307608873
240 RY*(3)C15 273 0.001168734 - 1.436469408
241 RY*(4)C15 274 0.001017550 - 0.690616850
242 RY*(5)C15 275 0.000701900 - 2.172607253
243 RY*(6)C15 276 0.000591640 - 2.703076698
244 RY*(7)C15 277 0.000466310 - 2.576578502
245 RY*(8)C15 278 0.000281410 - 1.745882829
246 RY*(9)C15 279 0.000241520 - 2.005154837
247 RY*(10)C15 280 0.000119636 - 2.133826967
248 RY*(11)C15 281 0.000125057 - 2.550928900
249 RY*(12)C15 282 0.000082112 - 2.503764613
250 RY*(13)C15 283 0.000060634 - 1.843737524
251 RY*(14)C15 284 0.000060805 - 3.537914455
252 RY*(15)C15 285 0.000059652 - 1.541880514
253 RY*(16)C15 286 0.000039646 - 3.460376693
254 RY*(17)C15 287 0.000023514 - 2.748583350
255 RY*(18)C15 288 0.000004060 - 0.679163716
256 RY*(19)C15 289 0.000000093 - 2.703261003
257 RY*(20)C15 290 0.000000835 - 2.674397088
258 RY*(21)C15 291 0.000001922 - 18.401917960
259 RY*(22)C15 292 0.000002106 - 3.367616808
260 RY*(1)C16 293 0.005945215 - 1.291591560
261 RY*(2)C16 294 0.001897587 - 1.435843161
262 RY*(3)C16 295 0.001059605 - 0.466201983
263 RY*(4)C16 296 0.000812541 - 1.969824908
264 RY*(5)C16 297 0.000526941 - 2.002362259
265 RY*(6)C16 298 0.000462528 - 2.408214692
266 RY*(7)C16 299 0.000260143 - 1.729397436
267 RY*(8)C16 300 0.000162345 - 1.982421783
268 RY*(9)C16 301 0.000147605 - 1.978942920
269 RY*(10)C16 302 0.000091283 - 1.031720421
270 RY*(11)C16 303 0.000095600 - 1.309693057
271 RY*(12)C16 304 0.000062084 - 2.897905771
272 RY*(13)C16 305 0.000062821 - 1.929914521
273 RY*(14)C16 306 0.000045071 - 1.269090560
274 RY*(15)C16 307 0.000032980 - 3.571084316
275 RY*(16)C16 308 0.000013048 - 3.191543093
276 RY*(17)C16 309 0.000002026 - 2.863035001
277 RY*(18)C16 310 0.000000366 - 3.223150751
278 RY*(19)C16 311 0.000002002 - 2.144862102
279 RY*(20)C16 312 0.000003441 - 19.499773143
280 RY*(21)C16 313 0.000009314 - 1.764444512
281 RY*(22)C16 314 0.000004116 - 3.196720758
282 RY*(1)C17 315 0.006342320 - 1.287906243
283 RY*(2)C17 316 0.002239280 - 1.118676656
284 RY*(3)C17 317 0.000976253 - 0.567925531
285 RY*(4)C17 318 0.000816038 - 1.948107824
286 RY*(5)C17 319 0.000468886 - 1.714489098
287 RY*(6)C17 320 0.000379727 - 2.492162387
288 RY*(7)C17 321 0.000349946 - 2.102530101
289 RY*(8)C17 322 0.000168203 - 1.958565227
290 RY*(9)C17 323 0.000109456 - 1.101778068
291 RY*(10)C17 324 0.000117094 - 1.489807680
292 RY*(11)C17 325 0.000049094 - 2.025671076
293 RY*(12)C17 326 0.000047987 - 2.205154233
294 RY*(13)C17 327 0.000051869 - 2.354430677
295 RY*(14)C17 328 0.000023650 - 2.642631124
296 RY*(15)C17 329 0.000024139 - 2.882049279
297 RY*(16)C17 330 0.000004262 - 2.814664466
298 RY*(17)C17 331 0.000001726 - 2.893391835
299 RY*(18)C17 332 0.000001621 - 3.126773979
300 RY*(19)C17 333 0.000009286 - 1.673985430
301 RY*(20)C17 334 0.000006525 - 3.300170479
302 RY*(21)C17 335 0.000003747 - 17.881758764
303 RY*(22)C17 336 0.000002387 - 3.367652111
304 RY*(1)H18 337 0.000755110 - 1.366955462
305 RY*(2)H18 338 0.000215861 - 1.953916439
306 RY*(3)H18 339 0.000147451 - 2.157767551
307 RY*(4)H18 340 0.000044628 - 2.568283470
308 RY*(5)H18 341 0.000043390 - 2.603906972
309 RY*(1)H19 342 0.000648110 - 1.266643798
310 RY*(2)H19 343 0.000211005 - 1.920376776
311 RY*(3)H19 344 0.000167851 - 2.007334717
312 RY*(4)H19 345 0.000061617 - 2.642282400
313 RY*(5)H19 346 0.000036749 - 2.626911183
314 RY*(1)C20 347 0.015969708 - 1.016411276
315 RY*(2)C20 348 0.003990088 - 1.784957687
316 RY*(3)C20 349 0.001944272 - 2.067509550
317 RY*(4)C20 350 0.001415941 - 1.729100179
318 RY*(5)C20 351 0.000711541 - 1.685941374
319 RY*(6)C20 352 0.000660536 - 1.693829135
320 RY*(7)C20 353 0.000339937 - 2.414128624
321 RY*(8)C20 354 0.000289517 - 1.367106035
322 RY*(9)C20 355 0.000120034 - 4.521774190
323 RY*(10)C20 356 0.000045838 - 1.558899753
324 RY*(11)C20 357 0.000046556 - 2.061651155
325 RY*(12)C20 358 0.000044765 - 5.614590117
326 RY*(13)C20 359 0.000014050 - 6.511187118
327 RY*(14)C20 360 0.000009183 - 3.010588808
328 RY*(15)C20 361 0.000009455 - 1.899483416
329 RY*(16)C20 362 0.000000291 - 3.059247630
330 RY*(17)C20 363 0.000000417 - 0.447022101
331 RY*(18)C20 364 0.000001320 - 2.975774912
332 RY*(19)C20 365 0.000000717 - 2.744599930
333 RY*(20)C20 366 0.000001970 - 3.001441211
334 RY*(21)C20 367 0.000000747 - 11.560950259
335 RY*(22)C20 368 0.000002144 - 3.330423763
336 RY*(1)C21 369 0.002313470 - 0.858814269
337 RY*(2)C21 370 0.001106975 - 0.880561667
338 RY*(3)C21 371 0.000552447 - 0.988169877
339 RY*(4)C21 372 0.000331827 - 0.917441447
340 RY*(5)C21 373 0.000210654 - 0.867828423
341 RY*(6)C21 374 0.000175601 - 1.494206427
342 RY*(7)C21 375 0.000147180 - 2.258222092
343 RY*(8)C21 376 0.000057085 - 2.126161741
344 RY*(9)C21 377 0.000030050 - 0.732751983
345 RY*(10)C21 378 0.000024749 - 0.859941705
346 RY*(11)C21 379 0.000000465 - 0.494649945
347 RY*(12)C21 380 0.000000362 - 2.980423341
348 RY*(13)C21 381 0.000002902 - 2.459903497
349 RY*(14)C21 382 0.000002171 - 3.494295498
350 RY*(15)C21 383 0.000000147 - 22.792813233
351 RY*(16)C21 384 0.000000314 - 3.313465129
352 RY*(17)C21 385 0.000008094 - 0.658385663
353 RY*(18)C21 386 0.000000540 - 2.687308660
354 RY*(19)C21 387 0.000003483 - 1.959868505
355 RY*(20)C21 388 0.000001554 - 3.436573190
356 RY*(21)C21 389 0.000008713 - 0.761930176
357 RY*(22)C21 390 0.000001550 - 3.319335577
358 RY*(1)H22 391 0.001431063 - 0.980851847
359 RY*(2)H22 392 0.000121870 - 2.110389455
360 RY*(3)H22 393 0.000114972 - 1.906011280
361 RY*(4)H22 394 0.000089639 - 2.215185537
362 RY*(5)H22 395 0.000028446 - 2.337362660
363 RY*(1)H23 396 0.000902536 - 0.744251570
364 RY*(2)H23 397 0.000124432 - 1.943608498
365 RY*(3)H23 398 0.000128984 - 2.072779943
366 RY*(4)H23 399 0.000067248 - 2.200058051
367 RY*(5)H23 400 0.000029944 - 2.607709844
368 RY*(1)H24 401 0.000898579 - 0.747386108
369 RY*(2)H24 402 0.000127768 - 2.060970907
370 RY*(3)H24 403 0.000124705 - 1.953003990
371 RY*(4)H24 404 0.000067596 - 2.200695484
372 RY*(5)H24 405 0.000029659 - 2.605198289
373 RY*(1)O25 406 0.004696654 - 0.889808965
374 RY*(2)O25 407 0.000827359 - 0.772030465
375 RY*(3)O25 408 0.000570033 - 1.329645076
376 RY*(4)O25 409 0.000214768 - 1.348694648
377 RY*(5)O25 410 0.000129546 - 2.126568685
378 RY*(6)O25 411 0.000093759 - 1.481644436
379 RY*(7)O25 412 0.000081588 - 2.206019373
380 RY*(8)O25 413 0.000035594 - 1.430760245
381 RY*(9)O25 414 0.000036760 - 2.466015647
382 RY*(10)O25 415 0.000014725 - 2.107528979
383 RY*(11)O25 416 0.000001785 - 1.137544408
384 RY*(12)O25 417 0.000000120 - 4.926373538
385 RY*(13)O25 418 0.000004648 - 1.439092309
386 RY*(14)O25 419 0.000000629 - 6.471490488
387 RY*(15)O25 420 0.000000031 - 49.512057098
388 RY*(16)O25 421 0.000000403 - 6.599135756
389 RY*(17)O25 422 0.000001016 - 1.610658461
390 RY*(18)O25 423 0.000000298 - 6.660720025
391 RY*(19)O25 424 0.000001958 - 4.169762188
392 RY*(20)O25 425 0.000000302 - 6.725933785
393 RY*(21)O25 426 0.000000856 - 4.825646008
394 RY*(22)O25 427 0.000000267 - 6.700795485
395 RY*(1)H26 428 0.001096712 - 1.361323490
396 RY*(2)H26 429 0.000195819 - 2.062097790
397 RY*(3)H26 430 0.000183788 - 1.939301497
398 RY*(4)H26 431 0.000062913 - 2.609125659
399 RY*(5)H26 432 0.000037511 - 2.544318553
400 RY*(1)H27 433 0.000856681 - 1.475111074
401 RY*(2)H27 434 0.000222729 - 1.909916716
402 RY*(3)H27 435 0.000159117 - 1.987569975
403 RY*(4)H27 436 0.000055736 - 2.639721047
404 RY*(5)H27 437 0.000044905 - 2.593305709
405 RY*(1)H28 438 0.000955055 - 0.953984802
406 RY*(2)H28 439 0.000163118 - 2.341422283
407 RY*(3)H28 440 0.000137764 - 2.094295740
408 RY*(4)H28 441 0.000069866 - 2.436995150
409 RY*(5)H28 442 0.000047181 - 2.620658767
410 RY*(1)H29 443 0.001235746 - 1.000702479
411 RY*(2)H29 444 0.000142984 - 2.115399349
412 RY*(3)H29 445 0.000115498 - 2.281492662
413 RY*(4)H29 446 0.000072707 - 2.661578918
414 RY*(5)H29 447 0.000031593 - 2.330487966
415 BD*(1)C1-C2 0.025519544 - 0.370501122
416 BD*(1)C1-C12 0.021558051 - 0.421453704
417 BD*(1)C1-H28 0.013968615 - 0.392371933
418 BD*(1)C1-H29 0.014530531 - 0.390019963
419 BD*(1)C2-C3 0.013516084 - 0.381860275
420 BD*(1)C2-C7 0.015737270 - 0.383396126
421 BD*(1)C2-H11 0.025376655 - 0.388993606
422 BD*(1)C3-H4 0.005697683 - 0.402683126
423 BD*(1)C3-H5 0.006240832 - 0.402262872
424 BD*(1)C3-H6 0.009557308 - 0.394883443
425 BD*(1)C7-H8 0.005944669 - 0.404692516
426 BD*(1)C7-H9 0.009521381 - 0.395181241
427 BD*(1)C7-H10 0.006314060 - 0.412263929
428 BD*(1)C12-C13 0.025726716 - 0.557412843
429 BD*(1)C12-C17 0.024155981 - 0.564907047
430 BD*(2)C12-C17 0.329544779 - 0.029204412
431 BD*(1)C13-C14 0.014136363 - 0.580070928
432 BD*(2)C13-C14 0.276871915 - 0.030382883
433 BD*(1)C13-H27 0.015612643 - 0.426806513
434 BD*(1)C14-C15 0.022815297 - 0.558950679
435 BD*(1)C14-H26 0.015189439 - 0.441524089
436 BD*(1)C15-C16 0.023130558 - 0.563347021
437 BD*(2)C15-C16 0.372345795 - 0.023456897
438 BD*(1)C15-C20 0.067943897 - 0.434252080
439 BD*(1)C16-C17 0.015175859 - 0.567845637
440 BD*(1)C16-H19 0.014181045 - 0.425687066
441 BD*(1)C17-H18 0.015290686 - 0.425006955
442 BD*(1)C20-C21 0.053903500 - 0.378457243
443 BD*(1)C20-O25 0.011298591 - 0.608485867
444 BD*(2)C20-O25 0.137772690 - 0.015012521
445 BD*(1)C21-H22 0.004078723 - 0.403832100
446 BD*(1)C21-H23 0.005882378 - 0.380612990
447 BD*(1)C21-H24 0.005876998 - 0.380652283

Quote

EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983