WebMO Job Summary

199183: C9H11O(+1) BPA electrophile 1 C1, 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 C9H11O(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -424.679216878 Hartree
Dipole Moment 2.0424 Debye
Server class (200251)
CPU time 393.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.4242528 0.11422077870
b 0.7875063 0.02626838264
c 0.6453748 0.02152738612

Partial Charges

Atom Symbol Charge
1 C -0.578052  
2 C 0.730838  
3 C -0.616024  
4 H 0.146119  
5 H 0.202315  
6 H 0.177880  
7 C 0.754148  
8 C -0.555773  
9 C 0.055443  
10 C 0.088359  
11 C 0.187111  
12 C -0.621016  
13 H 0.124398  
14 H 0.141731  
15 O -0.319353  
16 H 0.308398  
17 H 0.120531  
18 H 0.123276  
19 H 0.204182  
20 H 0.176296  
21 H 0.149193  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.34535
2 - 2 - -10.43905
3 - 2 - -10.41322
4 - 2 - -10.36851
5 - 2 - -10.36558
6 - 2 - -10.36432
7 - 2 - -10.35301
8 - 2 - -10.3459
9 - 2 - -10.33369
10 - 2 - -10.33296
11 - 2 - -1.26312
12 - 2 - -1.04966
13 - 2 - -0.995
14 - 2 - -0.94067
15 - 2 - -0.91347
16 - 2 - -0.87173
17 - 2 - -0.82703
18 - 2 - -0.79739
19 - 2 - -0.74213
20 - 2 - -0.73307
21 - 2 - -0.6734
22 - 2 - -0.65554
23 - 2 - -0.62498
24 - 2 - -0.61521
25 - 2 - -0.60997
26 - 2 - -0.60037
27 - 2 - -0.59438
28 - 2 - -0.57675
29 - 2 - -0.5563
30 - 2 - -0.55567
31 - 2 - -0.54402
32 - 2 - -0.54101
33 - 2 - -0.52607
34 - 2 - -0.50747
35 - 2 - -0.44267
36 - 2 - -0.42591
37 - 0 - -0.27895
38 - 0 - -0.18586
39 - 0 - -0.14913
40 - 0 - -0.13325
41 - 0 - -0.12532
42 - 0 - -0.10321
43 - 0 - -0.09894
44 - 0 - -0.08827
45 - 0 - -0.08215
46 - 0 - -0.07573
47 - 0 - -0.06501
48 - 0 - -0.05574
49 - 0 - -0.05435
50 - 0 - -0.04925
51 - 0 - -0.04781
52 - 0 - -0.04353
53 - 0 - -0.03442
54 - 0 - -0.01957
55 - 0 - -0.0145
56 - 0 - -0.01399
57 - 0 - -0.005
58 - 0 - 0.00356
59 - 0 - 0.00925
60 - 0 - 0.01615
61 - 0 - 0.01688
62 - 0 - 0.01949
63 - 0 - 0.02156
64 - 0 - 0.02569
65 - 0 - 0.02997
66 - 0 - 0.03563
67 - 0 - 0.04427
68 - 0 - 0.05306
69 - 0 - 0.05966
70 - 0 - 0.06155
71 - 0 - 0.07314
72 - 0 - 0.07496
73 - 0 - 0.07837
74 - 0 - 0.08641
75 - 0 - 0.09152
76 - 0 - 0.09481
77 - 0 - 0.09965
78 - 0 - 0.1017
79 - 0 - 0.10781
80 - 0 - 0.11332
81 - 0 - 0.12064
82 - 0 - 0.12427
83 - 0 - 0.13217
84 - 0 - 0.13527
85 - 0 - 0.14862
86 - 0 - 0.15198
87 - 0 - 0.15612
88 - 0 - 0.16182
89 - 0 - 0.16556
90 - 0 - 0.1741
91 - 0 - 0.17844
92 - 0 - 0.19369
93 - 0 - 0.19833
94 - 0 - 0.20468
95 - 0 - 0.22081
96 - 0 - 0.22486
97 - 0 - 0.24041
98 - 0 - 0.26283
99 - 0 - 0.28388
100 - 0 - 0.29746
101 - 0 - 0.30614
102 - 0 - 0.31761
103 - 0 - 0.33083
104 - 0 - 0.34537
105 - 0 - 0.35081
106 - 0 - 0.36433
107 - 0 - 0.37248
108 - 0 - 0.37517
109 - 0 - 0.38006
110 - 0 - 0.38254
111 - 0 - 0.38563
112 - 0 - 0.39666
113 - 0 - 0.40206
114 - 0 - 0.40824
115 - 0 - 0.41465
116 - 0 - 0.42654
117 - 0 - 0.43399
118 - 0 - 0.44319
119 - 0 - 0.45189
120 - 0 - 0.45501
121 - 0 - 0.45975
122 - 0 - 0.46927
123 - 0 - 0.47895
124 - 0 - 0.4824
125 - 0 - 0.50878
126 - 0 - 0.52102
127 - 0 - 0.52215
128 - 0 - 0.52585
129 - 0 - 0.53506
130 - 0 - 0.54167
131 - 0 - 0.55754
132 - 0 - 0.56074
133 - 0 - 0.57602
134 - 0 - 0.58414
135 - 0 - 0.59112
136 - 0 - 0.59203
137 - 0 - 0.60583
138 - 0 - 0.61854
139 - 0 - 0.62172
140 - 0 - 0.64468
141 - 0 - 0.6695
142 - 0 - 0.66995
143 - 0 - 0.68382
144 - 0 - 0.68646
145 - 0 - 0.69205
146 - 0 - 0.70292
147 - 0 - 0.70699
148 - 0 - 0.73551
149 - 0 - 0.74212
150 - 0 - 0.76409
151 - 0 - 0.77494
152 - 0 - 0.7815
153 - 0 - 0.83457
154 - 0 - 0.85751
155 - 0 - 0.86925
156 - 0 - 0.88298
157 - 0 - 0.8896
158 - 0 - 0.90004
159 - 0 - 0.90416
160 - 0 - 0.90898
161 - 0 - 0.93437
162 - 0 - 0.94386
163 - 0 - 0.97403
164 - 0 - 0.99029
165 - 0 - 0.99685
166 - 0 - 1.00627
167 - 0 - 1.01225
168 - 0 - 1.0508
169 - 0 - 1.06117
170 - 0 - 1.07506
171 - 0 - 1.08176
172 - 0 - 1.11336
173 - 0 - 1.12481
174 - 0 - 1.13716
175 - 0 - 1.14897
176 - 0 - 1.15226
177 - 0 - 1.17672
178 - 0 - 1.18532
179 - 0 - 1.18823
180 - 0 - 1.22003
181 - 0 - 1.22964
182 - 0 - 1.23765
183 - 0 - 1.24607
184 - 0 - 1.31472
185 - 0 - 1.32747
186 - 0 - 1.3426
187 - 0 - 1.35221
188 - 0 - 1.37886
189 - 0 - 1.38549
190 - 0 - 1.43281
191 - 0 - 1.44286
192 - 0 - 1.45929
193 - 0 - 1.48196
194 - 0 - 1.52395
195 - 0 - 1.54876
196 - 0 - 1.55941
197 - 0 - 1.57366
198 - 0 - 1.5854
199 - 0 - 1.61399
200 - 0 - 1.63191
201 - 0 - 1.67273
202 - 0 - 1.6944
203 - 0 - 1.70647
204 - 0 - 1.71643
205 - 0 - 1.75558
206 - 0 - 1.77869
207 - 0 - 1.79575
208 - 0 - 1.81453
209 - 0 - 1.82613
210 - 0 - 1.85426
211 - 0 - 1.86072
212 - 0 - 1.94519
213 - 0 - 2.0033
214 - 0 - 2.02206
215 - 0 - 2.05307
216 - 0 - 2.06356
217 - 0 - 2.0957
218 - 0 - 2.13388
219 - 0 - 2.15459
220 - 0 - 2.16385
221 - 0 - 2.19832
222 - 0 - 2.20489
223 - 0 - 2.2094
224 - 0 - 2.21594
225 - 0 - 2.23489
226 - 0 - 2.26644
227 - 0 - 2.31944
228 - 0 - 2.3879
229 - 0 - 2.41014
230 - 0 - 2.43055
231 - 0 - 2.45962
232 - 0 - 2.47278
233 - 0 - 2.49382
234 - 0 - 2.50791
235 - 0 - 2.5301
236 - 0 - 2.53779
237 - 0 - 2.55784
238 - 0 - 2.58554
239 - 0 - 2.60323
240 - 0 - 2.61205
241 - 0 - 2.64679
242 - 0 - 2.6488
243 - 0 - 2.6653
244 - 0 - 2.68602
245 - 0 - 2.69834
246 - 0 - 2.70888
247 - 0 - 2.74814
248 - 0 - 2.78947
249 - 0 - 2.82916
250 - 0 - 2.84867
251 - 0 - 2.86687
252 - 0 - 2.89371
253 - 0 - 2.91076
254 - 0 - 2.93362
255 - 0 - 2.93594
256 - 0 - 2.94793
257 - 0 - 2.97132
258 - 0 - 3.00625
259 - 0 - 3.01194
260 - 0 - 3.0463
261 - 0 - 3.1044
262 - 0 - 3.10681
263 - 0 - 3.11598
264 - 0 - 3.1417
265 - 0 - 3.14326
266 - 0 - 3.1658
267 - 0 - 3.17385
268 - 0 - 3.19214
269 - 0 - 3.21343
270 - 0 - 3.23433
271 - 0 - 3.24221
272 - 0 - 3.27044
273 - 0 - 3.30169
274 - 0 - 3.31302
275 - 0 - 3.31894
276 - 0 - 3.33272
277 - 0 - 3.35595
278 - 0 - 3.35785
279 - 0 - 3.38596
280 - 0 - 3.39269
281 - 0 - 3.40061
282 - 0 - 3.40663
283 - 0 - 3.43254
284 - 0 - 3.44339
285 - 0 - 3.45927
286 - 0 - 3.4874
287 - 0 - 3.49748
288 - 0 - 3.53502
289 - 0 - 3.53828
290 - 0 - 3.559
291 - 0 - 3.58033
292 - 0 - 3.59715
293 - 0 - 3.61002
294 - 0 - 3.6134
295 - 0 - 3.63986
296 - 0 - 3.67167
297 - 0 - 3.72941
298 - 0 - 3.75268
299 - 0 - 3.76943
300 - 0 - 3.78364
301 - 0 - 3.80909
302 - 0 - 3.89084
303 - 0 - 3.90573
304 - 0 - 3.99248
305 - 0 - 3.99941
306 - 0 - 4.0486
307 - 0 - 4.08404
308 - 0 - 4.10544
309 - 0 - 4.1451
310 - 0 - 4.17925
311 - 0 - 4.30604
312 - 0 - 4.38621
313 - 0 - 4.46073
314 - 0 - 4.57397
315 - 0 - 4.5888
316 - 0 - 4.83301
317 - 0 - 4.88394
318 - 0 - 5.06784
319 - 0 - 5.3954
320 - 0 - 5.87022
321 - 0 - 6.65884
322 - 0 - 6.77845
323 - 0 - 6.86343
324 - 0 - 7.12022
325 - 0 - 7.15563
326 - 0 - 23.49904
327 - 0 - 23.73398
328 - 0 - 23.78314
329 - 0 - 23.84861
330 - 0 - 23.86283
331 - 0 - 23.89668
332 - 0 - 23.92891
333 - 0 - 24.05102
334 - 0 - 24.08617
335 - 0 - 49.81108
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.64079  
2 C 0.31993  
3 C -0.63994  
4 H 0.22669  
5 H 0.26563  
6 H 0.25085  
7 C -0.18919  
8 C -0.05758  
9 C -0.27174  
10 C 0.45311  
11 C -0.24164  
12 C -0.06480  
13 H 0.22693  
14 H 0.25105  
15 O -0.59671  
16 H 0.50245  
17 H 0.23423  
18 H 0.22671  
19 H 0.26643  
20 H 0.24924  
21 H 0.22912  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999219578 - -10.186403854
2 C1 Val(2S) 1.088214529 - -0.418143598
3 C1 Ryd(4S) 0.000620130 - 0.842857610
4 C1 Ryd(3S) 0.000090576 - 0.734931399
5 C1 Ryd(5S) 0.000001648 - 22.881831487
6 C1 Val(2p) 1.187857460 - -0.267826450
7 C1 Ryd(4p) 0.002834728 - 0.483917971
8 C1 Ryd(3p) 0.000149487 - 0.207212600
9 C1 Ryd(5p) 0.000031941 - 2.966641441
10 C1 Val(2p) 1.129715247 - -0.262605205
11 C1 Ryd(4p) 0.002737818 - 0.461295079
12 C1 Ryd(3p) 0.000273090 - 0.277112606
13 C1 Ryd(5p) 0.000067536 - 3.039045776
14 C1 Val(2p) 1.221794894 - -0.273584483
15 C1 Ryd(4p) 0.000560472 - 0.400081307
16 C1 Ryd(3p) 0.000107088 - 0.197909474
17 C1 Ryd(5p) 0.000035386 - 2.941968664
18 C1 Ryd(3d) 0.002050870 - 1.644015786
19 C1 Ryd(4d) 0.000049080 - 3.163824022
20 C1 Ryd(3d) 0.001219165 - 1.418829617
21 C1 Ryd(4d) 0.000036854 - 2.929982402
22 C1 Ryd(3d) 0.000466556 - 1.281907900
23 C1 Ryd(4d) 0.000093834 - 2.777442272
24 C1 Ryd(3d) 0.000500435 - 1.404887620
25 C1 Ryd(4d) 0.000184316 - 2.980327041
26 C1 Ryd(3d) 0.001837294 - 1.502173364
27 C1 Ryd(4d) 0.000037379 - 3.049785812
28 C2 Cor(1S) 1.999096925 - -10.269282425
29 C2 Val(2S) 0.927087406 - -0.372264776
30 C2 Ryd(3S) 0.000424012 - 0.956567800
31 C2 Ryd(4S) 0.000128624 - 1.781872811
32 C2 Ryd(5S) 0.000012090 - 21.052632216
33 C2 Val(2p) 1.035471099 - -0.227324073
34 C2 Ryd(3p) 0.001889254 - 0.601645006
35 C2 Ryd(4p) 0.000473941 - 0.915701020
36 C2 Ryd(5p) 0.000066466 - 3.079655022
37 C2 Val(2p) 1.038859418 - -0.246120694
38 C2 Ryd(3p) 0.005475783 - 0.870936892
39 C2 Ryd(4p) 0.000452719 - 0.952810878
40 C2 Ryd(5p) 0.000029776 - 2.811616713
41 C2 Val(2p) 0.664840301 - -0.286874821
42 C2 Ryd(3p) 0.000652993 - 0.378296162
43 C2 Ryd(4p) 0.000347877 - 0.762665265
44 C2 Ryd(5p) 0.000042765 - 2.164409147
45 C2 Ryd(3d) 0.000513227 - 1.913389572
46 C2 Ryd(4d) 0.000700444 - 3.519004218
47 C2 Ryd(3d) 0.000717518 - 1.600755278
48 C2 Ryd(4d) 0.000058074 - 2.703969114
49 C2 Ryd(3d) 0.000160134 - 1.606114582
50 C2 Ryd(4d) 0.000149914 - 2.620573579
51 C2 Ryd(3d) 0.000672398 - 1.829751787
52 C2 Ryd(4d) 0.000743766 - 3.218155235
53 C2 Ryd(3d) 0.000741793 - 1.881074776
54 C2 Ryd(4d) 0.000259701 - 2.844544459
55 C3 Cor(1S) 1.999219353 - -10.187090482
56 C3 Val(2S) 1.087937669 - -0.418610970
57 C3 Ryd(4S) 0.000612380 - 0.843442758
58 C3 Ryd(3S) 0.000091940 - 0.713271477
59 C3 Ryd(5S) 0.000001629 - 22.898974547
60 C3 Val(2p) 1.187847189 - -0.268591678
61 C3 Ryd(4p) 0.002809020 - 0.480450343
62 C3 Ryd(3p) 0.000147438 - 0.197093288
63 C3 Ryd(5p) 0.000033470 - 2.970566167
64 C3 Val(2p) 1.129259702 - -0.262910778
65 C3 Ryd(4p) 0.002724427 - 0.466683285
66 C3 Ryd(3p) 0.000276609 - 0.263429913
67 C3 Ryd(5p) 0.000067077 - 3.051307978
68 C3 Val(2p) 1.221797697 - -0.274280388
69 C3 Ryd(4p) 0.000511086 - 0.398342045
70 C3 Ryd(3p) 0.000100500 - 0.185892963
71 C3 Ryd(5p) 0.000035316 - 2.948629186
72 C3 Ryd(3d) 0.002054476 - 1.649207668
73 C3 Ryd(4d) 0.000051084 - 3.165162105
74 C3 Ryd(3d) 0.001317091 - 1.437624516
75 C3 Ryd(4d) 0.000033021 - 2.947467494
76 C3 Ryd(3d) 0.000449602 - 1.269123089
77 C3 Ryd(4d) 0.000091294 - 2.760124140
78 C3 Ryd(3d) 0.000484593 - 1.401774278
79 C3 Ryd(4d) 0.000182140 - 2.971173078
80 C3 Ryd(3d) 0.001765750 - 1.501983539
81 C3 Ryd(4d) 0.000040445 - 3.043461308
82 H4 Val(1S) 0.772088852 - -0.113980436
83 H4 Ryd(2S) 0.000591853 - 0.667586781
84 H4 Ryd(3S) 0.000099840 - 1.887306118
85 H4 Ryd(2p) 0.000140941 - 2.126392926
86 H4 Ryd(2p) 0.000251793 - 2.503177577
87 H4 Ryd(2p) 0.000133261 - 1.913756255
88 H5 Val(1S) 0.733009854 - -0.121479238
89 H5 Ryd(2S) 0.000810043 - 0.729935421
90 H5 Ryd(3S) 0.000081171 - 1.824729671
91 H5 Ryd(2p) 0.000140998 - 1.922287544
92 H5 Ryd(2p) 0.000114169 - 1.909752289
93 H5 Ryd(2p) 0.000211146 - 2.527968855
94 H6 Val(1S) 0.747818666 - -0.113917922
95 H6 Ryd(2S) 0.000793523 - 0.754469501
96 H6 Ryd(3S) 0.000090227 - 1.784506662
97 H6 Ryd(2p) 0.000209367 - 2.404062776
98 H6 Ryd(2p) 0.000098851 - 1.937961936
99 H6 Ryd(2p) 0.000139433 - 2.118042471
100 C7 Cor(1S) 1.998843657 - -10.214996477
101 C7 Val(2S) 0.880113018 - -0.309633226
102 C7 Ryd(3S) 0.000701912 - 0.887651780
103 C7 Ryd(4S) 0.000075710 - 1.342496198
104 C7 Ryd(5S) 0.000015513 - 21.009157632
105 C7 Val(2p) 1.115546392 - -0.265132900
106 C7 Ryd(4p) 0.006365733 - 1.059961979
107 C7 Ryd(3p) 0.000098989 - 0.578397013
108 C7 Ryd(5p) 0.000101235 - 3.503974685
109 C7 Val(2p) 1.099135081 - -0.252950936
110 C7 Ryd(4p) 0.005838172 - 1.119775294
111 C7 Ryd(3p) 0.000232219 - 0.568033335
112 C7 Ryd(5p) 0.000174209 - 3.486614691
113 C7 Val(2p) 1.075680282 - -0.289854816
114 C7 Ryd(4p) 0.000425182 - 0.419829802
115 C7 Ryd(3p) 0.000212124 - 0.252098904
116 C7 Ryd(5p) 0.000028558 - 2.716502587
117 C7 Ryd(3d) 0.000832416 - 1.926271526
118 C7 Ryd(4d) 0.000849999 - 3.652606603
119 C7 Ryd(3d) 0.000679781 - 1.117153091
120 C7 Ryd(4d) 0.000037053 - 3.127446534
121 C7 Ryd(3d) 0.000243465 - 1.131674699
122 C7 Ryd(4d) 0.000158095 - 3.133447477
123 C7 Ryd(3d) 0.000946617 - 1.963245696
124 C7 Ryd(4d) 0.000735684 - 3.545299799
125 C7 Ryd(3d) 0.001081211 - 1.666117340
126 C7 Ryd(4d) 0.000035319 - 3.364011440
127 C8 Cor(1S) 1.999100520 - -10.219493264
128 C8 Val(2S) 0.947739075 - -0.346878371
129 C8 Ryd(3S) 0.001218673 - 1.170923325
130 C8 Ryd(4S) 0.000112751 - 2.514106861
131 C8 Ryd(5S) 0.000018787 - 19.413845374
132 C8 Val(2p) 1.085689904 - -0.229886331
133 C8 Ryd(4p) 0.003851874 - 0.933557823
134 C8 Ryd(3p) 0.000352024 - 0.535365824
135 C8 Ryd(5p) 0.000142466 - 3.376319729
136 C8 Val(2p) 1.136418747 - -0.222451788
137 C8 Ryd(4p) 0.005358927 - 0.887691078
138 C8 Ryd(3p) 0.000224540 - 0.352883658
139 C8 Ryd(5p) 0.000090081 - 3.405259072
140 C8 Val(2p) 0.871333054 - -0.285483209
141 C8 Ryd(4p) 0.000435432 - 0.387953769
142 C8 Ryd(3p) 0.000369700 - 0.195220783
143 C8 Ryd(5p) 0.000016510 - 2.627039087
144 C8 Ryd(3d) 0.000793093 - 1.909780516
145 C8 Ryd(4d) 0.000688721 - 3.484419483
146 C8 Ryd(3d) 0.000595840 - 1.213564015
147 C8 Ryd(4d) 0.000099753 - 2.901931305
148 C8 Ryd(3d) 0.000318806 - 1.171070956
149 C8 Ryd(4d) 0.000065403 - 2.858233870
150 C8 Ryd(3d) 0.000806045 - 2.077446210
151 C8 Ryd(4d) 0.000459779 - 3.482974657
152 C8 Ryd(3d) 0.001212302 - 1.689144971
153 C8 Ryd(4d) 0.000063315 - 3.188283400
154 C9 Cor(1S) 1.999030496 - -10.206623229
155 C9 Val(2S) 0.956966184 - -0.348425721
156 C9 Ryd(3S) 0.001777995 - 1.014448455
157 C9 Ryd(4S) 0.000083861 - 2.997321097
158 C9 Ryd(5S) 0.000012714 - 19.068894299
159 C9 Val(2p) 1.114850058 - -0.242668709
160 C9 Ryd(4p) 0.006119441 - 0.896557735
161 C9 Ryd(3p) 0.000202397 - 0.497734567
162 C9 Ryd(5p) 0.000188182 - 3.163511823
163 C9 Val(2p) 1.141048231 - -0.242206273
164 C9 Ryd(4p) 0.004614048 - 1.009853341
165 C9 Ryd(3p) 0.000238043 - 0.357738102
166 C9 Ryd(5p) 0.000118796 - 3.176925654
167 C9 Val(2p) 1.039869246 - -0.289991014
168 C9 Ryd(4p) 0.000658568 - 0.387671868
169 C9 Ryd(3p) 0.000318512 - 0.179884520
170 C9 Ryd(5p) 0.000032618 - 2.589845305
171 C9 Ryd(3d) 0.000932709 - 1.909054675
172 C9 Ryd(4d) 0.000764077 - 3.499771762
173 C9 Ryd(3d) 0.000299961 - 1.120542845
174 C9 Ryd(4d) 0.000128632 - 2.970866215
175 C9 Ryd(3d) 0.000626768 - 1.073381747
176 C9 Ryd(4d) 0.000034407 - 2.936607103
177 C9 Ryd(3d) 0.000879022 - 1.964738071
178 C9 Ryd(4d) 0.000319369 - 3.488942630
179 C9 Ryd(3d) 0.001597021 - 1.669562666
180 C9 Ryd(4d) 0.000027488 - 3.237658627
181 C10 Cor(1S) 1.998925552 - -10.307712870
182 C10 Val(2S) 0.844565664 - -0.333520556
183 C10 Ryd(3S) 0.001516413 - 1.290982365
184 C10 Ryd(4S) 0.000133048 - 5.822270207
185 C10 Ryd(5S) 0.000020395 - 15.353341205
186 C10 Val(2p) 0.769109705 - -0.217638773
187 C10 Ryd(4p) 0.008485193 - 0.914095095
188 C10 Ryd(3p) 0.000357745 - 0.581718219
189 C10 Ryd(5p) 0.000093880 - 2.946990732
190 C10 Val(2p) 1.086667506 - -0.245457009
191 C10 Ryd(4p) 0.003701511 - 1.302246118
192 C10 Ryd(3p) 0.000711914 - 0.404513742
193 C10 Ryd(5p) 0.000156104 - 2.444160931
194 C10 Val(2p) 0.824721957 - -0.298096159
195 C10 Ryd(4p) 0.000312315 - 0.510012736
196 C10 Ryd(3p) 0.000509969 - 0.255136544
197 C10 Ryd(5p) 0.000078078 - 2.393093864
198 C10 Ryd(3d) 0.000676915 - 2.447012725
199 C10 Ryd(4d) 0.000895659 - 3.224854460
200 C10 Ryd(3d) 0.001623531 - 1.837308698
201 C10 Ryd(4d) 0.000106862 - 2.353977854
202 C10 Ryd(3d) 0.000448305 - 1.774487411
203 C10 Ryd(4d) 0.000043831 - 2.425683855
204 C10 Ryd(3d) 0.000900265 - 2.430771199
205 C10 Ryd(4d) 0.000933086 - 3.322560618
206 C10 Ryd(3d) 0.000872785 - 2.151183244
207 C10 Ryd(4d) 0.000320587 - 2.663665653
208 C11 Cor(1S) 1.999030185 - -10.198990106
209 C11 Val(2S) 0.958885781 - -0.341209235
210 C11 Ryd(3S) 0.001808597 - 1.057661274
211 C11 Ryd(4S) 0.000101922 - 1.666986957
212 C11 Ryd(5S) 0.000007151 - 20.325351604
213 C11 Val(2p) 1.108457058 - -0.229553282
214 C11 Ryd(4p) 0.006033882 - 0.974399374
215 C11 Ryd(3p) 0.000305023 - 0.442733690
216 C11 Ryd(5p) 0.000158507 - 3.191374076
217 C11 Val(2p) 1.145403788 - -0.236131875
218 C11 Ryd(4p) 0.005214241 - 0.999089344
219 C11 Ryd(3p) 0.000211599 - 0.343890902
220 C11 Ryd(5p) 0.000101299 - 3.201441076
221 C11 Val(2p) 1.009055936 - -0.280062865
222 C11 Ryd(4p) 0.000795549 - 0.412756598
223 C11 Ryd(3p) 0.000247430 - 0.174983887
224 C11 Ryd(5p) 0.000045596 - 2.592750998
225 C11 Ryd(3d) 0.000895840 - 1.894263115
226 C11 Ryd(4d) 0.000721097 - 3.515847215
227 C11 Ryd(3d) 0.000308483 - 1.104239360
228 C11 Ryd(4d) 0.000118722 - 2.998617087
229 C11 Ryd(3d) 0.000708075 - 1.053264067
230 C11 Ryd(4d) 0.000042221 - 2.961961759
231 C11 Ryd(3d) 0.000956941 - 1.999037469
232 C11 Ryd(4d) 0.000324082 - 3.521424490
233 C11 Ryd(3d) 0.001644482 - 1.645749074
234 C11 Ryd(4d) 0.000052438 - 3.254886108
235 C12 Cor(1S) 1.999097544 - -10.215683518
236 C12 Val(2S) 0.948412361 - -0.343559033
237 C12 Ryd(3S) 0.000984831 - 1.357464338
238 C12 Ryd(4S) 0.000103638 - 1.782005245
239 C12 Ryd(5S) 0.000016797 - 19.925630333
240 C12 Val(2p) 1.089349902 - -0.226231488
241 C12 Ryd(4p) 0.003792100 - 0.958824754
242 C12 Ryd(3p) 0.000377372 - 0.533401691
243 C12 Ryd(5p) 0.000146990 - 3.374828579
244 C12 Val(2p) 1.132900300 - -0.218726980
245 C12 Ryd(4p) 0.005113733 - 0.902004151
246 C12 Ryd(3p) 0.000237904 - 0.349203028
247 C12 Ryd(5p) 0.000092502 - 3.404883713
248 C12 Val(2p) 0.878267712 - -0.282473446
249 C12 Ryd(4p) 0.000450529 - 0.394705581
250 C12 Ryd(3p) 0.000376867 - 0.205825510
251 C12 Ryd(5p) 0.000015714 - 2.623481287
252 C12 Ryd(3d) 0.000814990 - 1.932580525
253 C12 Ryd(4d) 0.000728368 - 3.493553652
254 C12 Ryd(3d) 0.000578372 - 1.220755876
255 C12 Ryd(4d) 0.000081118 - 2.904367763
256 C12 Ryd(3d) 0.000318999 - 1.179358215
257 C12 Ryd(4d) 0.000065200 - 2.860363201
258 C12 Ryd(3d) 0.000775335 - 2.113129034
259 C12 Ryd(4d) 0.000445309 - 3.495458155
260 C12 Ryd(3d) 0.001193175 - 1.708827302
261 C12 Ryd(4d) 0.000059487 - 3.192413414
262 H13 Val(1S) 0.771531389 - -0.108103265
263 H13 Ryd(2S) 0.000696239 - 1.235047393
264 H13 Ryd(3S) 0.000156107 - 1.544498874
265 H13 Ryd(2p) 0.000118165 - 2.520196181
266 H13 Ryd(2p) 0.000389284 - 2.706094964
267 H13 Ryd(2p) 0.000175940 - 1.791752580
268 H14 Val(1S) 0.747449075 - -0.095652873
269 H14 Ryd(2S) 0.000703725 - 1.181387482
270 H14 Ryd(3S) 0.000130060 - 1.536855924
271 H14 Ryd(2p) 0.000145649 - 2.557360429
272 H14 Ryd(2p) 0.000311832 - 2.664238597
273 H14 Ryd(2p) 0.000208196 - 1.803866695
274 O15 Cor(1S) 1.999717142 - -19.123829764
275 O15 Val(2S) 1.639882842 - -1.091241714
276 O15 Ryd(3S) 0.000181076 - 1.092377504
277 O15 Ryd(4S) 0.000115892 - 1.809008103
278 O15 Ryd(5S) 0.000000580 - 49.502856891
279 O15 Val(2p) 1.489844554 - -0.510264223
280 O15 Ryd(3p) 0.001201555 - 0.408078156
281 O15 Ryd(4p) 0.000130459 - 1.406156781
282 O15 Ryd(5p) 0.000029937 - 4.759600142
283 O15 Val(2p) 1.675558143 - -0.499168966
284 O15 Ryd(3p) 0.002884394 - 0.646002969
285 O15 Ryd(4p) 0.000037954 - 1.475873991
286 O15 Ryd(5p) 0.000036843 - 4.918115320
287 O15 Val(2p) 1.767317560 - -0.499355483
288 O15 Ryd(3p) 0.001926287 - 0.320729027
289 O15 Ryd(4p) 0.000043830 - 1.059307872
290 O15 Ryd(5p) 0.000005150 - 4.526381129
291 O15 Ryd(3d) 0.003626416 - 1.783358211
292 O15 Ryd(4d) 0.000110568 - 6.868878614
293 O15 Ryd(3d) 0.001866632 - 1.558491820
294 O15 Ryd(4d) 0.000024642 - 6.727888779
295 O15 Ryd(3d) 0.002385781 - 1.294817713
296 O15 Ryd(4d) 0.000007026 - 6.560022341
297 O15 Ryd(3d) 0.006665372 - 1.866528578
298 O15 Ryd(4d) 0.000014432 - 6.850688032
299 O15 Ryd(3d) 0.003092021 - 1.656595977
300 O15 Ryd(4d) 0.000006328 - 6.724284731
301 H16 Val(1S) 0.495362290 - -0.064513761
302 H16 Ryd(3S) 0.000565374 - 1.968256390
303 H16 Ryd(2S) 0.000360506 - 0.636668356
304 H16 Ryd(2p) 0.000329237 - 2.094293691
305 H16 Ryd(2p) 0.000267366 - 2.630306462
306 H16 Ryd(2p) 0.000662676 - 1.751357464
307 H17 Val(1S) 0.764035897 - -0.119555838
308 H17 Ryd(2S) 0.000888844 - 1.090071123
309 H17 Ryd(3S) 0.000133224 - 1.595808425
310 H17 Ryd(2p) 0.000122373 - 2.532030307
311 H17 Ryd(2p) 0.000352706 - 2.653343579
312 H17 Ryd(2p) 0.000233257 - 1.787742377
313 H18 Val(1S) 0.771723052 - -0.112194619
314 H18 Ryd(2S) 0.000733359 - 1.232915959
315 H18 Ryd(3S) 0.000154707 - 1.545603127
316 H18 Ryd(2p) 0.000117588 - 2.516522335
317 H18 Ryd(2p) 0.000388230 - 2.708812065
318 H18 Ryd(2p) 0.000176570 - 1.788117123
319 H19 Val(1S) 0.732225410 - -0.121187929
320 H19 Ryd(2S) 0.000795240 - 0.730644975
321 H19 Ryd(3S) 0.000080607 - 1.823587529
322 H19 Ryd(2p) 0.000138493 - 1.906067689
323 H19 Ryd(2p) 0.000117239 - 1.909967717
324 H19 Ryd(2p) 0.000213906 - 2.541701460
325 H20 Val(1S) 0.749445112 - -0.112865166
326 H20 Ryd(2S) 0.000782312 - 0.759166249
327 H20 Ryd(3S) 0.000090211 - 1.778693467
328 H20 Ryd(2p) 0.000212936 - 2.433250465
329 H20 Ryd(2p) 0.000097987 - 1.945486204
330 H20 Ryd(2p) 0.000134664 - 2.090035262
331 H21 Val(1S) 0.769676834 - -0.112582666
332 H21 Ryd(2S) 0.000583221 - 0.670267176
333 H21 Ryd(3S) 0.000098492 - 1.888161434
334 H21 Ryd(2p) 0.000141377 - 2.116045551
335 H21 Ryd(2p) 0.000247741 - 2.487641139
336 H21 Ryd(2p) 0.000135656 - 1.936225827

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.33%)p2.29(69.51%)d0.01(0.16%) 0.979111080 - -0.278506625
2 BD(1)C2(C1) 2s(31.60%)p2.16(68.35%)d0.00(0.05%) 1.016714031 - -0.297922740
3 BD(1)C1(H19) 1s(21.73%)p3.60(78.15%)d0.01(0.12%) 1.213293521 - -0.311693615
4 BD(1)H19(C1) 19s(99.98%)p0.00(0.02%) 0.732413460 - -0.119569490
5 BD(1)C1(H20) 1s(23.09%)p3.33(76.80%)d0.00(0.11%) 1.223421750 - -0.307923164
6 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.749634197 - -0.111124694
7 BD(1)C1(H21) 1s(24.83%)p3.02(75.07%)d0.00(0.10%) 1.219896235 - -0.307963739
8 BD(1)H21(C1) 21s(99.97%)p0.00(0.03%) 0.769883422 - -0.110974591
9 BD(1)C2(C3) 2s(31.65%)p2.16(68.30%)d0.00(0.05%) 1.016235558 - -0.298006286
10 BD(1)C3(C2) 3s(30.36%)p2.29(69.48%)d0.01(0.16%) 0.979837017 - -0.279059755
11 BD(1)C2(C7) 2s(36.68%)p1.72(63.26%)d0.00(0.06%) 0.971071023 - -0.240466438
12 BD(1)C7(C2) 7s(35.53%)p1.81(64.39%)d0.00(0.07%) 1.035322863 - -0.274675776
13 BD(2)C2(C7) 2s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.664581839 - -0.284515770
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.076075999 - -0.289083464
15 BD(1)C3(H4) 3s(24.88%)p3.02(75.02%)d0.00(0.09%) 1.218517679 - -0.308325366
16 BD(1)H4(C3) 4s(99.97%)p0.00(0.03%) 0.772295447 - -0.112354423
17 BD(1)C3(H5) 3s(21.77%)p3.59(78.11%)d0.01(0.12%) 1.213670330 - -0.312139182
18 BD(1)H5(C3) 5s(99.98%)p0.00(0.02%) 0.733198075 - -0.119841892
19 BD(1)C3(H6) 3s(22.97%)p3.35(76.92%)d0.00(0.11%) 1.222937180 - -0.308781381
20 BD(1)H6(C3) 6s(99.98%)p0.00(0.02%) 0.748008156 - -0.112165137
21 BD(1)C7(C8) 7s(32.14%)p2.11(67.79%)d0.00(0.07%) 1.029181958 - -0.272110475
22 BD(1)C8(C7) 8s(34.35%)p1.91(65.57%)d0.00(0.08%) 0.968984720 - -0.240381559
23 BD(1)C7(C12) 7s(32.23%)p2.10(67.70%)d0.00(0.07%) 1.032673850 - -0.272449814
24 BD(1)C12(C7) 12s(34.18%)p1.92(65.73%)d0.00(0.08%) 0.965742751 - -0.237337811
25 BD(1)C8(C9) 8s(36.55%)p1.73(63.35%)d0.00(0.10%) 0.988658430 - -0.233921401
26 BD(1)C9(C8) 9s(37.23%)p1.68(62.65%)d0.00(0.12%) 1.001073728 - -0.235072361
27 BD(2)C8(C9) 8s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.871862180 - -0.284717584
28 BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.040857394 - -0.290269992
29 BD(1)C8(H18) 8s(28.99%)p2.45(70.97%)d0.00(0.05%) 1.217698613 - -0.309783502
30 BD(1)H18(C8) 18s(99.95%)p0.00(0.05%) 0.772090072 - -0.109571923
31 BD(1)C9(C10) 9s(33.10%)p2.02(66.76%)d0.00(0.15%) 0.993366505 - -0.258909813
32 BD(1)C10(C9) 10s(37.51%)p1.66(62.44%)d0.00(0.05%) 1.015892487 - -0.274532262
33 BD(1)C9(H17) 9s(29.53%)p2.38(70.42%)d0.00(0.05%) 1.225874433 - -0.320029987
34 BD(1)H17(C9) 17s(99.95%)p0.00(0.05%) 0.764410435 - -0.117013156
35 BD(1)C10(C11) 10s(36.65%)p1.73(63.31%)d0.00(0.04%) 1.017750117 - -0.270165892
36 BD(1)C11(C10) 11s(32.73%)p2.05(67.12%)d0.00(0.15%) 0.982845597 - -0.249630169
37 BD(1)C10(O15) 10s(25.59%)p2.90(74.29%)d0.00(0.13%) 0.671997219 - -0.237278921
38 BD(1)O15(C10) 15s(37.07%)p1.69(62.63%)d0.01(0.30%) 1.343578107 - -0.695413030
39 BD(1)C11(C12) 11s(37.03%)p1.70(62.86%)d0.00(0.12%) 0.996953824 - -0.226196029
40 BD(1)C12(C11) 12s(36.67%)p1.72(63.22%)d0.00(0.10%) 0.992297766 - -0.229530884
41 BD(2)C11(C12) 11s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.010214215 - -0.280378879
42 BD(2)C12(C11) 12s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.878851427 - -0.281904288
43 BD(1)C11(H14) 11s(30.12%)p2.32(69.83%)d0.00(0.04%) 1.240447599 - -0.311696239
44 BD(1)H14(C11) 14s(99.95%)p0.00(0.05%) 0.747808180 - -0.093095737
45 BD(1)C12(H13) 12s(29.01%)p2.45(70.94%)d0.00(0.05%) 1.217972768 - -0.306328952
46 BD(1)H13(C12) 13s(99.95%)p0.00(0.05%) 0.771899589 - -0.105527677
47 BD(1)O15(H16) 15s(21.31%)p3.67(78.31%)d0.02(0.38%) 1.498891122 - -0.641032442
48 BD(1)H16(O15) 16s(99.95%)p0.00(0.05%) 0.495574737 - -0.057912701
49 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999216514 - -10.186452654
50 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999098564 - -10.269297897
51 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999216322 - -10.187142665
52 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998844296 - -10.215090421
53 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999102531 - -10.219681894
54 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999031545 - -10.207002454
55 CR(1)C10 s(100.00%) 1.998927753 - -10.307748128
56 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999030998 - -10.199224572
57 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999099465 - -10.215884520
58 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999716788 - -19.124450035
59 LP*(1)C10 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.825460648 - -0.299587904
60 LP(1)O15 s(41.54%)p1.40(58.29%)d0.00(0.17%) 1.977299514 - -0.766735705
61 LP(2)O15 s(0.00%)p1.00(99.77%)d0.00(0.23%) 1.771687461 - -0.502514061
62 RY*(1)C1 s(0.89%)p99.99(95.30%)d4.26(3.81%) 0.003653573 - 0.612665757
63 RY*(2)C1 s(0.01%)p1.00(71.77%)d0.39(28.22%) 0.000698316 - 0.743781220
64 RY*(3)C1 s(23.70%)p2.84(67.31%)d0.38(8.99%) 0.000550181 - 1.049884028
65 RY*(4)C1 s(13.21%)p2.08(27.52%)d4.49(59.26%) 0.000295851 - 1.064720294
66 RY*(5)C1 s(9.12%)p4.48(40.87%)d5.48(50.00%) 0.000232534 - 0.851160549
67 RY*(6)C1 s(7.57%)p2.93(22.19%)d9.27(70.23%) 0.000137578 - 1.329231647
68 RY*(7)C1 s(6.56%)p8.66(56.84%)d5.58(36.59%) 0.000092679 - 0.712665650
69 RY*(8)C1 s(42.12%)p0.79(33.12%)d0.59(24.76%) 0.000076632 - 1.009336123
70 RY*(9)C1 s(10.32%)p6.49(67.00%)d2.20(22.68%) 0.000028983 - 2.533071084
71 RY*(10)C1 s(3.71%)p13.89(51.58%)d12.04(44.71%) 0.000029275 - 1.598641030
72 RY*(11)C1 s(0.68%)p99.99(68.07%)d46.14(31.25%) 0.000008072 - 0.615578134
73 RY*(12)C1 s(30.46%)p1.09(33.08%)d1.20(36.46%) 0.000012618 - 1.282429898
74 RY*(13)C1 s(0.33%)p99.99(94.91%)d14.51(4.76%) 0.000005628 - 2.373095262
75 RY*(14)C1 s(11.88%)p0.98(11.68%)d6.43(76.43%) 0.000002912 - 2.755494554
76 RY*(15)C1 s(4.07%)p9.70(39.51%)d13.85(56.42%) 0.000003864 - 1.067303293
77 RY*(16)C1 s(0.20%)p26.81(5.48%)d99.99(94.31%) 0.000001195 - 2.900030476
78 RY*(17)C1 s(97.08%)p0.02(2.06%)d0.01(0.86%) 0.000000384 - 22.255652697
79 RY*(18)C1 s(0.14%)p39.26(5.67%)d99.99(94.18%) 0.000001927 - 2.850204649
80 RY*(19)C1 s(1.71%)p55.01(93.86%)d2.60(4.43%) 0.000000465 - 2.642721834
81 RY*(20)C1 s(6.86%)p0.92(6.33%)d12.66(86.81%) 0.000004187 - 2.970846858
82 RY*(21)C1 s(22.18%)p0.19(4.24%)d3.32(73.59%) 0.000008368 - 1.189895771
83 RY*(22)C1 s(7.20%)p0.29(2.06%)d12.61(90.74%) 0.000003072 - 3.163546648
84 RY*(1)C2 s(0.00%)p1.00(96.24%)d0.04(3.76%) 0.005675057 - 0.992352233
85 RY*(2)C2 s(1.10%)p83.24(91.20%)d7.03(7.71%) 0.001868031 - 0.808899265
86 RY*(3)C2 s(15.46%)p1.77(27.36%)d3.70(57.18%) 0.001526843 - 1.888773814
87 RY*(4)C2 s(0.02%)p99.99(54.31%)d99.99(45.67%) 0.001095248 - 1.178388323
88 RY*(5)C2 s(0.01%)p1.00(38.21%)d1.62(61.79%) 0.000780453 - 1.990286981
89 RY*(6)C2 s(23.54%)p0.13(3.13%)d3.12(73.33%) 0.000417669 - 1.893737794
90 RY*(7)C2 s(0.92%)p60.48(55.89%)d46.74(43.19%) 0.000208241 - 1.528749246
91 RY*(8)C2 s(65.38%)p0.08(4.97%)d0.45(29.65%) 0.000185974 - 1.855884231
92 RY*(9)C2 s(0.05%)p99.99(42.11%)d99.99(57.84%) 0.000154466 - 1.584595970
93 RY*(10)C2 s(5.27%)p3.00(15.82%)d14.97(78.91%) 0.000145898 - 3.036311920
94 RY*(11)C2 s(56.99%)p0.43(24.38%)d0.33(18.63%) 0.000089233 - 3.482085992
95 RY*(12)C2 s(0.03%)p99.99(14.30%)d99.99(85.67%) 0.000080236 - 2.785182787
96 RY*(13)C2 s(0.28%)p8.78(2.50%)d99.99(97.21%) 0.000061950 - 1.262211185
97 RY*(14)C2 s(5.52%)p5.97(32.96%)d11.13(61.52%) 0.000048740 - 1.929697721
98 RY*(15)C2 s(0.00%)p1.00(97.27%)d0.03(2.73%) 0.000002481 - 2.598131481
99 RY*(16)C2 s(0.01%)p1.00(2.65%)d36.78(97.35%) 0.000009676 - 2.104147222
100 RY*(17)C2 s(21.09%)p0.35(7.33%)d3.39(71.58%) 0.000003811 - 2.565326083
101 RY*(18)C2 s(4.47%)p16.31(72.91%)d5.06(22.61%) 0.000006265 - 2.928467550
102 RY*(19)C2 s(0.00%)p1.00(98.06%)d0.02(1.94%) 0.000004216 - 0.742000407
103 RY*(20)C2 s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.000000487 - 2.165649799
104 RY*(21)C2 s(7.47%)p2.11(15.75%)d10.28(76.78%) 0.000001349 - 2.354622121
105 RY*(22)C2 s(92.45%)p0.03(2.94%)d0.05(4.61%) 0.000001081 - 18.378981751
106 RY*(1)C3 s(0.80%)p99.99(95.36%)d4.80(3.84%) 0.003630460 - 0.613355180
107 RY*(2)C3 s(0.11%)p99.99(69.58%)d99.99(30.31%) 0.000647803 - 0.787378882
108 RY*(3)C3 s(22.83%)p3.02(68.90%)d0.36(8.26%) 0.000539238 - 1.064576911
109 RY*(4)C3 s(13.49%)p1.97(26.62%)d4.44(59.89%) 0.000301039 - 1.081725749
110 RY*(5)C3 s(9.39%)p4.53(42.52%)d5.12(48.10%) 0.000234670 - 0.825000949
111 RY*(6)C3 s(8.24%)p2.74(22.59%)d8.40(69.18%) 0.000134953 - 1.282214798
112 RY*(7)C3 s(7.55%)p7.53(56.83%)d4.72(35.62%) 0.000087922 - 0.714542671
113 RY*(8)C3 s(42.59%)p0.69(29.34%)d0.66(28.07%) 0.000074370 - 0.958352709
114 RY*(9)C3 s(9.63%)p7.06(68.04%)d2.32(22.33%) 0.000027409 - 2.507790409
115 RY*(10)C3 s(4.92%)p11.19(55.02%)d8.15(40.07%) 0.000030147 - 1.545353951
116 RY*(11)C3 s(0.87%)p74.72(64.94%)d39.34(34.19%) 0.000008530 - 0.631190430
117 RY*(12)C3 s(31.93%)p0.86(27.62%)d1.27(40.45%) 0.000013456 - 1.250691254
118 RY*(13)C3 s(0.12%)p99.99(96.05%)d31.74(3.83%) 0.000005909 - 2.475177988
119 RY*(14)C3 s(10.25%)p1.27(12.99%)d7.49(76.76%) 0.000002364 - 2.718100963
120 RY*(15)C3 s(5.52%)p7.92(43.77%)d9.18(50.71%) 0.000004070 - 1.036399470
121 RY*(16)C3 s(0.16%)p35.21(5.61%)d99.99(94.24%) 0.000000924 - 2.936300135
122 RY*(17)C3 s(97.27%)p0.02(1.94%)d0.01(0.79%) 0.000000393 - 22.268598012
123 RY*(18)C3 s(0.10%)p50.85(5.23%)d99.99(94.66%) 0.000001730 - 2.845751541
124 RY*(19)C3 s(1.71%)p54.85(93.95%)d2.53(4.34%) 0.000000606 - 2.630996309
125 RY*(20)C3 s(6.45%)p1.01(6.52%)d13.50(87.03%) 0.000004599 - 2.969217287
126 RY*(21)C3 s(20.01%)p0.29(5.81%)d3.71(74.17%) 0.000009148 - 1.177833304
127 RY*(22)C3 s(6.08%)p0.21(1.25%)d15.25(92.68%) 0.000003728 - 3.228600315
128 RY*(1)H4 s(96.81%)p0.03(3.19%) 0.000610486 - 0.766364277
129 RY*(2)H4 s(8.04%)p11.43(91.96%) 0.000155143 - 2.022596795
130 RY*(3)H4 s(15.04%)p5.65(84.96%) 0.000118678 - 1.846621491
131 RY*(4)H4 s(70.61%)p0.42(29.39%) 0.000096347 - 2.111668291
132 RY*(5)H4 s(9.52%)p9.50(90.48%) 0.000030439 - 2.349342790
133 RY*(1)H5 s(94.99%)p0.05(5.01%) 0.000850849 - 0.811915502
134 RY*(2)H5 s(35.45%)p1.82(64.55%) 0.000132384 - 1.875648246
135 RY*(3)H5 s(6.60%)p14.16(93.40%) 0.000102100 - 1.913580200
136 RY*(4)H5 s(21.29%)p3.70(78.71%) 0.000044404 - 2.348981873
137 RY*(5)H5 s(41.70%)p1.40(58.30%) 0.000039568 - 1.962910613
138 RY*(1)H6 s(97.46%)p0.03(2.54%) 0.000813611 - 0.800637162
139 RY*(2)H6 s(44.87%)p1.23(55.13%) 0.000131387 - 1.880444293
140 RY*(3)H6 s(2.09%)p46.95(97.91%) 0.000093299 - 1.865761581
141 RY*(4)H6 s(35.97%)p1.78(64.03%) 0.000065961 - 2.230226340
142 RY*(5)H6 s(19.64%)p4.09(80.36%) 0.000037652 - 2.220221185
143 RY*(1)C7 s(2.39%)p38.33(91.67%)d2.48(5.93%) 0.006812005 - 1.113317726
144 RY*(2)C7 s(0.00%)p1.00(94.63%)d0.06(5.37%) 0.006109019 - 1.247602806
145 RY*(3)C7 s(0.02%)p99.99(19.23%)d99.99(80.74%) 0.000966713 - 2.264236578
146 RY*(4)C7 s(0.02%)p99.99(41.53%)d99.99(58.45%) 0.000752308 - 0.937710705
147 RY*(5)C7 s(32.27%)p0.09(2.89%)d2.01(64.84%) 0.000729996 - 1.617944347
148 RY*(6)C7 s(46.44%)p0.23(10.70%)d0.92(42.86%) 0.000367486 - 2.160293718
149 RY*(7)C7 s(10.28%)p0.32(3.32%)d8.41(86.41%) 0.000351428 - 2.295257370
150 RY*(8)C7 s(0.07%)p99.99(56.91%)d99.99(43.02%) 0.000230718 - 1.253652028
151 RY*(9)C7 s(10.55%)p0.20(2.12%)d8.28(87.33%) 0.000187661 - 2.237523694
152 RY*(10)C7 s(0.02%)p99.99(54.48%)d99.99(45.49%) 0.000166759 - 1.712025998
153 RY*(11)C7 s(30.82%)p0.84(25.88%)d1.40(43.30%) 0.000110535 - 1.601467393
154 RY*(12)C7 s(0.69%)p99.99(85.11%)d20.71(14.21%) 0.000079734 - 1.948949806
155 RY*(13)C7 s(9.02%)p1.10(9.90%)d8.99(81.09%) 0.000056549 - 2.523821280
156 RY*(14)C7 s(11.14%)p7.23(80.59%)d0.74(8.27%) 0.000060935 - 4.297072349
157 RY*(15)C7 s(1.09%)p44.24(48.17%)d46.59(50.74%) 0.000029381 - 1.343265774
158 RY*(16)C7 s(0.02%)p99.99(38.11%)d99.99(61.87%) 0.000032310 - 3.422014016
159 RY*(17)C7 s(51.89%)p0.32(16.74%)d0.60(31.37%) 0.000030963 - 1.166050444
160 RY*(18)C7 s(0.08%)p99.99(95.80%)d52.42(4.12%) 0.000006220 - 0.330253067
161 RY*(19)C7 s(0.01%)p1.00(99.52%)d0.00(0.47%) 0.000000275 - 2.725312509
162 RY*(20)C7 s(0.00%)p1.00(11.56%)d7.65(88.44%) 0.000000056 - 2.597687707
163 RY*(21)C7 s(90.47%)p0.06(5.63%)d0.04(3.90%) 0.000006640 - 19.562506604
164 RY*(22)C7 s(2.80%)p2.01(5.63%)d32.67(91.57%) 0.000000967 - 3.204643782
165 RY*(1)C8 s(0.27%)p99.99(92.33%)d27.66(7.40%) 0.005414758 - 1.128859537
166 RY*(2)C8 s(0.34%)p99.99(94.95%)d13.84(4.71%) 0.002347504 - 1.074135256
167 RY*(3)C8 s(0.38%)p99.99(38.46%)d99.99(61.17%) 0.000771374 - 1.377056677
168 RY*(4)C8 s(54.22%)p0.16(8.76%)d0.68(37.02%) 0.000686950 - 1.785337876
169 RY*(5)C8 s(1.62%)p13.41(21.78%)d47.15(76.60%) 0.000568840 - 1.934494109
170 RY*(6)C8 s(8.45%)p2.85(24.04%)d7.99(67.51%) 0.000436978 - 0.773975360
171 RY*(7)C8 s(26.02%)p0.45(11.67%)d2.39(62.30%) 0.000322685 - 1.169024678
172 RY*(8)C8 s(1.80%)p25.14(45.38%)d29.27(52.82%) 0.000219858 - 1.546820705
173 RY*(9)C8 s(43.39%)p0.96(41.70%)d0.34(14.91%) 0.000132935 - 3.522083329
174 RY*(10)C8 s(16.98%)p2.04(34.62%)d2.85(48.40%) 0.000114573 - 1.158976231
175 RY*(11)C8 s(0.05%)p99.99(27.85%)d99.99(72.10%) 0.000089291 - 2.027213790
176 RY*(12)C8 s(20.32%)p3.20(65.01%)d0.72(14.68%) 0.000038418 - 4.038104784
177 RY*(13)C8 s(1.50%)p39.58(59.46%)d25.98(39.04%) 0.000044886 - 2.319879556
178 RY*(14)C8 s(8.86%)p0.78(6.91%)d9.50(84.23%) 0.000031752 - 3.008140949
179 RY*(15)C8 s(23.51%)p1.72(40.43%)d1.53(36.06%) 0.000023785 - 1.945460295
180 RY*(16)C8 s(0.10%)p99.99(92.71%)d70.20(7.19%) 0.000000665 - 2.679222891
181 RY*(17)C8 s(0.08%)p99.99(15.72%)d99.99(84.19%) 0.000000544 - 1.609719859
182 RY*(18)C8 s(0.03%)p27.51(0.86%)d99.99(99.10%) 0.000000207 - 2.821585421
183 RY*(19)C8 s(81.53%)p0.21(16.87%)d0.02(1.60%) 0.000004764 - 17.680486914
184 RY*(20)C8 s(3.80%)p20.04(76.18%)d5.26(20.02%) 0.000007484 - 2.006915086
185 RY*(21)C8 s(5.78%)p14.15(81.76%)d2.16(12.46%) 0.000010072 - 0.842853691
186 RY*(22)C8 s(1.07%)p2.55(2.72%)d90.24(96.22%) 0.000001322 - 3.310961750
187 RY*(1)C9 s(1.63%)p51.95(84.73%)d8.36(13.64%) 0.005786964 - 1.126057719
188 RY*(2)C9 s(0.57%)p99.99(97.18%)d3.96(2.25%) 0.002909771 - 0.928606545
189 RY*(3)C9 s(70.72%)p0.13(9.13%)d0.28(20.15%) 0.000929872 - 1.639793845
190 RY*(4)C9 s(0.04%)p99.99(58.97%)d99.99(40.99%) 0.000529453 - 0.395655995
191 RY*(5)C9 s(0.07%)p99.99(55.24%)d99.99(44.69%) 0.000338883 - 1.000679088
192 RY*(6)C9 s(13.64%)p3.41(46.46%)d2.93(39.90%) 0.000255645 - 2.314881899
193 RY*(7)C9 s(10.27%)p4.35(44.70%)d4.39(45.03%) 0.000232123 - 1.777863746
194 RY*(8)C9 s(0.05%)p99.99(8.72%)d99.99(91.22%) 0.000190416 - 2.090173442
195 RY*(9)C9 s(34.91%)p1.08(37.83%)d0.78(27.26%) 0.000125883 - 2.012934433
196 RY*(10)C9 s(13.50%)p3.07(41.47%)d3.33(45.03%) 0.000100053 - 3.441374348
197 RY*(11)C9 s(4.89%)p1.45(7.10%)d17.98(88.01%) 0.000052580 - 1.979126048
198 RY*(12)C9 s(8.09%)p6.42(51.95%)d4.94(39.96%) 0.000034683 - 2.483315826
199 RY*(13)C9 s(5.90%)p7.58(44.69%)d8.38(49.41%) 0.000020228 - 2.455434788
200 RY*(14)C9 s(5.58%)p9.71(54.22%)d7.20(40.20%) 0.000004107 - 2.860541568
201 RY*(15)C9 s(82.44%)p0.13(11.08%)d0.08(6.49%) 0.000002854 - 16.714529932
202 RY*(16)C9 s(0.00%)p1.00(6.40%)d14.63(93.60%) 0.000001290 - 2.087865605
203 RY*(17)C9 s(9.36%)p3.73(34.90%)d5.95(55.73%) 0.000010988 - 1.809608829
204 RY*(18)C9 s(0.00%)p1.00(4.07%)d23.55(95.93%) 0.000000514 - 2.674957648
205 RY*(19)C9 s(0.01%)p99.99(67.06%)d99.99(32.93%) 0.000001307 - 0.361419022
206 RY*(20)C9 s(38.00%)p0.89(33.83%)d0.74(28.17%) 0.000005554 - 3.021744627
207 RY*(21)C9 s(0.01%)p1.00(99.10%)d0.01(0.89%) 0.000000727 - 2.668732894
208 RY*(22)C9 s(0.44%)p3.17(1.39%)d99.99(98.17%) 0.000001339 - 3.347584919
209 RY*(1)C10 s(2.70%)p35.49(95.87%)d0.53(1.43%) 0.007345803 - 1.023689123
210 RY*(2)C10 s(5.70%)p13.18(75.15%)d3.36(19.15%) 0.002729969 - 1.409362011
211 RY*(3)C10 s(17.94%)p2.03(36.42%)d2.54(45.64%) 0.001794393 - 1.629684696
212 RY*(4)C10 s(0.01%)p1.00(7.61%)d12.14(92.38%) 0.001735014 - 1.636259666
213 RY*(5)C10 s(4.07%)p10.37(42.21%)d13.20(53.72%) 0.001253562 - 2.518353337
214 RY*(6)C10 s(34.42%)p0.07(2.44%)d1.83(63.14%) 0.000710286 - 1.880766409
215 RY*(7)C10 s(0.03%)p10.51(0.26%)d99.99(99.71%) 0.000453139 - 2.223045336
216 RY*(8)C10 s(0.83%)p3.91(3.26%)d99.99(95.90%) 0.000307837 - 2.061552324
217 RY*(9)C10 s(49.59%)p0.14(6.74%)d0.88(43.67%) 0.000186849 - 1.385924686
218 RY*(10)C10 s(16.58%)p1.73(28.70%)d3.30(54.71%) 0.000116797 - 5.740348532
219 RY*(11)C10 s(0.03%)p99.99(70.49%)d99.99(29.49%) 0.000105076 - 0.874550216
220 RY*(12)C10 s(38.66%)p0.47(18.27%)d1.11(43.07%) 0.000041777 - 4.534818811
221 RY*(13)C10 s(10.37%)p7.04(73.08%)d1.59(16.54%) 0.000040247 - 2.117805538
222 RY*(14)C10 s(1.98%)p43.36(85.94%)d6.09(12.08%) 0.000016572 - 2.220584926
223 RY*(15)C10 s(16.84%)p4.35(73.29%)d0.59(9.87%) 0.000007609 - 2.916393202
224 RY*(16)C10 s(0.37%)p99.99(55.11%)d99.99(44.52%) 0.000011124 - 1.834977875
225 RY*(17)C10 s(0.00%)p1.00(98.97%)d0.01(1.03%) 0.000000097 - 2.426381715
226 RY*(18)C10 s(0.01%)p1.00(0.42%)d99.99(99.57%) 0.000000059 - 1.996151633
227 RY*(19)C10 s(0.00%)p1.00(87.11%)d0.15(12.89%) 0.000000700 - 0.663852725
228 RY*(20)C10 s(93.49%)p0.02(2.02%)d0.05(4.49%) 0.000002700 - 12.666236004
229 RY*(21)C10 s(0.00%)p1.00(35.12%)d1.85(64.87%) 0.000000139 - 1.739270674
230 RY*(22)C10 s(6.64%)p0.23(1.49%)d13.84(91.87%) 0.000000803 - 3.336945777
231 RY*(1)C11 s(1.48%)p59.71(88.16%)d7.02(10.36%) 0.006159176 - 1.127150515
232 RY*(2)C11 s(0.76%)p99.99(96.57%)d3.53(2.67%) 0.003097499 - 0.987982493
233 RY*(3)C11 s(65.30%)p0.18(11.62%)d0.35(23.08%) 0.000796035 - 1.890922463
234 RY*(4)C11 s(0.03%)p99.99(96.19%)d99.99(3.78%) 0.000588959 - 0.390200205
235 RY*(5)C11 s(5.63%)p5.66(31.83%)d11.11(62.54%) 0.000467949 - 1.269410327
236 RY*(6)C11 s(0.19%)p39.12(7.38%)d99.99(92.43%) 0.000300960 - 1.081081066
237 RY*(7)C11 s(8.17%)p5.87(48.03%)d5.36(43.80%) 0.000229079 - 2.760274210
238 RY*(8)C11 s(0.04%)p14.60(0.58%)d99.99(99.38%) 0.000149384 - 2.567844528
239 RY*(9)C11 s(16.18%)p0.80(12.97%)d4.38(70.85%) 0.000111572 - 1.515457447
240 RY*(10)C11 s(50.99%)p0.53(26.79%)d0.44(22.22%) 0.000113111 - 2.264874763
241 RY*(11)C11 s(0.97%)p44.35(43.19%)d57.34(55.84%) 0.000039496 - 2.962312999
242 RY*(12)C11 s(28.52%)p0.94(26.89%)d1.56(44.60%) 0.000039979 - 1.335901181
243 RY*(13)C11 s(16.91%)p4.13(69.86%)d0.78(13.23%) 0.000014875 - 3.278795421
244 RY*(14)C11 s(89.72%)p0.08(7.25%)d0.03(3.02%) 0.000002510 - 19.103952613
245 RY*(15)C11 s(3.26%)p12.20(39.78%)d17.46(56.96%) 0.000012088 - 1.575166869
246 RY*(16)C11 s(0.08%)p26.92(2.24%)d99.99(97.68%) 0.000003441 - 1.572227856
247 RY*(17)C11 s(8.83%)p3.23(28.54%)d7.09(62.63%) 0.000011793 - 2.941032940
248 RY*(18)C11 s(0.08%)p24.38(1.93%)d99.99(98.00%) 0.000000570 - 2.790012371
249 RY*(19)C11 s(0.09%)p99.99(92.78%)d78.23(7.13%) 0.000000215 - 0.233137652
250 RY*(20)C11 s(0.30%)p99.99(98.49%)d4.04(1.21%) 0.000000819 - 2.660942929
251 RY*(21)C11 s(0.91%)p67.18(61.35%)d41.32(37.73%) 0.000003591 - 1.778292761
252 RY*(22)C11 s(1.68%)p4.67(7.83%)d53.98(90.49%) 0.000000591 - 3.226914442
253 RY*(1)C12 s(0.59%)p99.99(91.00%)d14.15(8.41%) 0.005298827 - 1.121336590
254 RY*(2)C12 s(0.53%)p99.99(95.10%)d8.34(4.38%) 0.002264656 - 1.105491195
255 RY*(3)C12 s(0.37%)p99.99(44.36%)d99.99(55.27%) 0.000796385 - 1.335897887
256 RY*(4)C12 s(1.80%)p14.68(26.45%)d39.81(71.74%) 0.000654218 - 1.942007168
257 RY*(5)C12 s(41.57%)p0.21(8.87%)d1.19(49.56%) 0.000501780 - 1.862404961
258 RY*(6)C12 s(18.25%)p1.10(20.12%)d3.38(61.62%) 0.000400510 - 0.812455046
259 RY*(7)C12 s(23.38%)p0.57(13.35%)d2.71(63.27%) 0.000303986 - 1.115388933
260 RY*(8)C12 s(1.01%)p53.32(54.06%)d44.31(44.92%) 0.000214014 - 1.632222826
261 RY*(9)C12 s(32.14%)p1.69(54.24%)d0.42(13.62%) 0.000130544 - 3.338519254
262 RY*(10)C12 s(25.93%)p2.16(55.90%)d0.70(18.17%) 0.000060979 - 1.798345814
263 RY*(11)C12 s(10.10%)p1.77(17.84%)d7.13(72.05%) 0.000059848 - 2.567398221
264 RY*(12)C12 s(0.04%)p99.99(38.77%)d99.99(61.19%) 0.000045312 - 1.964023786
265 RY*(13)C12 s(6.87%)p3.22(22.13%)d10.34(71.01%) 0.000032009 - 3.291463816
266 RY*(14)C12 s(27.29%)p1.57(42.77%)d1.10(29.94%) 0.000030935 - 2.155304945
267 RY*(15)C12 s(19.99%)p2.16(43.16%)d1.84(36.84%) 0.000016092 - 2.835272249
268 RY*(16)C12 s(1.21%)p61.66(74.78%)d19.79(24.01%) 0.000009629 - 0.897423834
269 RY*(17)C12 s(0.65%)p34.38(22.23%)d99.99(77.13%) 0.000001473 - 1.312906501
270 RY*(18)C12 s(0.02%)p99.80(1.59%)d99.99(98.40%) 0.000000259 - 2.779020935
271 RY*(19)C12 s(83.75%)p0.18(15.38%)d0.01(0.87%) 0.000002053 - 17.849532938
272 RY*(20)C12 s(3.54%)p16.63(58.79%)d10.66(37.67%) 0.000007083 - 2.184220185
273 RY*(21)C12 s(0.15%)p99.99(97.83%)d13.93(2.03%) 0.000000893 - 2.642176858
274 RY*(22)C12 s(0.95%)p1.53(1.44%)d99.99(97.61%) 0.000001483 - 3.354563398
275 RY*(1)H13 s(95.67%)p0.05(4.33%) 0.000727492 - 1.308289916
276 RY*(2)H13 s(90.92%)p0.10(9.08%) 0.000166962 - 1.800481654
277 RY*(3)H13 s(0.04%)p99.99(99.96%) 0.000176173 - 1.791590086
278 RY*(4)H13 s(6.02%)p15.62(93.98%) 0.000064703 - 2.555080653
279 RY*(5)H13 s(7.40%)p12.51(92.60%) 0.000032204 - 2.339572095
280 RY*(1)H14 s(99.98%)p0.00(0.02%) 0.000705514 - 1.178497829
281 RY*(2)H14 s(0.13%)p99.99(99.87%) 0.000208220 - 1.803817128
282 RY*(3)H14 s(81.80%)p0.22(18.20%) 0.000150662 - 1.929597064
283 RY*(4)H14 s(12.65%)p6.90(87.35%) 0.000038635 - 2.382089220
284 RY*(5)H14 s(5.49%)p17.22(94.51%) 0.000037327 - 2.447150750
285 RY*(1)O15 s(1.65%)p58.20(96.04%)d1.40(2.30%) 0.002850936 - 0.756731862
286 RY*(2)O15 s(0.00%)p1.00(95.42%)d0.05(4.58%) 0.001831006 - 0.479857965
287 RY*(3)O15 s(1.47%)p40.45(59.34%)d26.71(39.19%) 0.000311350 - 1.127858762
288 RY*(4)O15 s(2.14%)p13.13(28.13%)d32.55(69.73%) 0.000221580 - 1.504314892
289 RY*(5)O15 s(49.35%)p0.13(6.42%)d0.90(44.24%) 0.000137199 - 1.906562106
290 RY*(6)O15 s(0.00%)p1.00(0.84%)d99.99(99.16%) 0.000080841 - 1.433426543
291 RY*(7)O15 s(6.10%)p13.45(82.07%)d1.94(11.83%) 0.000041661 - 3.253161156
292 RY*(8)O15 s(34.40%)p1.26(43.39%)d0.65(22.21%) 0.000027106 - 1.575795433
293 RY*(9)O15 s(4.29%)p10.74(46.06%)d11.57(49.65%) 0.000019052 - 2.243410413
294 RY*(10)O15 s(99.84%)p0.00(0.15%)d0.00(0.01%) 0.000000007 - 49.418374230
295 RY*(11)O15 s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.000002057 - 1.007120135
296 RY*(12)O15 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000018 - 4.513354093
297 RY*(13)O15 s(15.13%)p3.00(45.46%)d2.61(39.42%) 0.000002285 - 3.097434371
298 RY*(14)O15 s(0.17%)p16.37(2.70%)d99.99(97.13%) 0.000001090 - 6.480521470
299 RY*(15)O15 s(0.00%)p1.00(2.73%)d35.66(97.27%) 0.000002401 - 1.561969597
300 RY*(16)O15 s(0.00%)p1.00(1.41%)d69.95(98.59%) 0.000000001 - 6.613822585
301 RY*(17)O15 s(84.35%)p0.12(10.40%)d0.06(5.25%) 0.000005968 - 1.152089246
302 RY*(18)O15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000002 - 6.440194639
303 RY*(19)O15 s(0.42%)p99.99(93.07%)d15.46(6.51%) 0.000003286 - 1.704303323
304 RY*(20)O15 s(0.13%)p2.85(0.38%)d99.99(99.49%) 0.000000690 - 6.824931158
305 RY*(21)O15 s(0.63%)p99.99(86.23%)d20.93(13.15%) 0.000001533 - 4.123411467
306 RY*(22)O15 s(0.02%)p40.39(0.89%)d99.99(99.09%) 0.000000354 - 6.603682358
307 RY*(1)H16 s(79.06%)p0.26(20.94%) 0.000656756 - 1.895300498
308 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000662825 - 1.751052274
309 RY*(3)H16 s(88.07%)p0.14(11.93%) 0.000408048 - 1.156144519
310 RY*(4)H16 s(22.18%)p3.51(77.82%) 0.000238512 - 1.859618571
311 RY*(5)H16 s(10.73%)p8.32(89.27%) 0.000006570 - 2.412165442
312 RY*(1)H17 s(99.98%)p0.00(0.02%) 0.000890506 - 1.094504726
313 RY*(2)H17 s(0.07%)p99.99(99.93%) 0.000233258 - 1.787617851
314 RY*(3)H17 s(82.19%)p0.22(17.81%) 0.000154260 - 1.971353597
315 RY*(4)H17 s(13.84%)p6.23(86.16%) 0.000039401 - 2.359990403
316 RY*(5)H17 s(3.97%)p24.19(96.03%) 0.000038442 - 2.442986552
317 RY*(1)H18 s(95.52%)p0.05(4.48%) 0.000767768 - 1.310019089
318 RY*(2)H18 s(10.80%)p8.26(89.20%) 0.000178391 - 1.767618350
319 RY*(3)H18 s(80.12%)p0.25(19.88%) 0.000164013 - 1.821042113
320 RY*(4)H18 s(6.28%)p14.92(93.72%) 0.000062982 - 2.562271106
321 RY*(5)H18 s(7.33%)p12.65(92.67%) 0.000030281 - 2.328397255
322 RY*(1)H19 s(94.63%)p0.06(5.37%) 0.000838299 - 0.818507254
323 RY*(2)H19 s(34.42%)p1.91(65.58%) 0.000131856 - 1.876278640
324 RY*(3)H19 s(7.00%)p13.29(93.00%) 0.000104899 - 1.907095934
325 RY*(4)H19 s(22.12%)p3.52(77.88%) 0.000042823 - 2.343826484
326 RY*(5)H19 s(41.86%)p1.39(58.14%) 0.000039557 - 1.964642618
327 RY*(1)H20 s(97.43%)p0.03(2.57%) 0.000802250 - 0.805608646
328 RY*(2)H20 s(45.47%)p1.20(54.53%) 0.000129695 - 1.890544116
329 RY*(3)H20 s(2.30%)p42.50(97.70%) 0.000093395 - 1.867433009
330 RY*(4)H20 s(35.54%)p1.81(64.46%) 0.000066889 - 2.214514397
331 RY*(5)H20 s(19.28%)p4.19(80.72%) 0.000036797 - 2.226791007
332 RY*(1)H21 s(96.73%)p0.03(3.27%) 0.000602031 - 0.770211281
333 RY*(2)H21 s(7.74%)p11.92(92.26%) 0.000154673 - 2.013846062
334 RY*(3)H21 s(16.88%)p4.92(83.12%) 0.000118841 - 1.853746165
335 RY*(4)H21 s(68.81%)p0.45(31.19%) 0.000094390 - 2.116332872
336 RY*(5)H21 s(9.86%)p9.14(90.14%) 0.000029964 - 2.342596673

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.981281803 - -0.825968369
2 BD(1)C1-H19 3, 4 1.938662312 - -0.655191300
3 BD(1)C1-H20 5, 6 1.966376589 - -0.658477931
4 BD(1)C1-H21 7, 8 1.983263281 - -0.670131609
5 BD(1)C2-C3 9, 10 1.981477819 - -0.826816450
6 BD(1)C2-C7 11, 12 1.976323675 - -0.899549393
7 BD(2)C2-C7 13, 14 1.564033959 - -0.427857892
8 BD(1)C3-H4 15, 16 1.984191998 - -0.671391780
9 BD(1)C3-H5 17, 18 1.939679302 - -0.655849627
10 BD(1)C3-H6 19, 20 1.964094101 - -0.658630584
11 BD(1)C7-C8 21, 22 1.971786801 - -0.848991307
12 BD(1)C7-C12 23, 24 1.971821193 - -0.846104208
13 BD(1)C8-C9 25, 26 1.977738503 - -0.898318000
14 BD(2)C8-C9 27, 28 1.726955927 - -0.436514308
15 BD(1)C8-H18 29, 30 1.976925747 - -0.693775977
16 BD(1)C9-C10 31, 32 1.979759677 - -0.882977627
17 BD(1)C9-H17 33, 34 1.976681458 - -0.692530631
18 BD(1)C10-C11 35, 36 1.973975021 - -0.872270061
19 BD(1)C10-O15 37, 38 1.994909414 - -1.149953615
20 BD(1)C11-C12 39, 40 1.978408701 - -0.894372983
21 BD(2)C11-C12 41, 42 1.719299521 - -0.431147676
22 BD(1)C11-H14 43, 44 1.975829133 - -0.678886471
23 BD(1)C12-H13 45, 46 1.977027537 - -0.690030889
24 BD(1)O15-H16 47, 48 1.985822992 - -0.919672515
25 CR(1)C1 49 1.999216514 - -10.186452654
26 CR(1)C2 50 1.999098564 - -10.269297897
27 CR(1)C3 51 1.999216322 - -10.187142665
28 CR(1)C7 52 1.998844296 - -10.215090421
29 CR(1)C8 53 1.999102531 - -10.219681894
30 CR(1)C9 54 1.999031545 - -10.207002454
31 CR(1)C10 55 1.998927753 - -10.307748128
32 CR(1)C11 56 1.999030998 - -10.199224572
33 CR(1)C12 57 1.999099465 - -10.215884520
34 CR(1)O15 58 1.999716788 - -19.124450035
35 LP*(1)C10 59 0.825460648 - -0.299587904
36 LP(1)O15 60 1.977299513 - -0.766735705
37 LP(2)O15 61 1.771687461 - -0.502514061
38 RY*(1)C1 62 0.003653573 - 0.612665757
39 RY*(2)C1 63 0.000698316 - 0.743781220
40 RY*(3)C1 64 0.000550181 - 1.049884028
41 RY*(4)C1 65 0.000295851 - 1.064720294
42 RY*(5)C1 66 0.000232534 - 0.851160549
43 RY*(6)C1 67 0.000137578 - 1.329231647
44 RY*(7)C1 68 0.000092679 - 0.712665650
45 RY*(8)C1 69 0.000076632 - 1.009336123
46 RY*(9)C1 70 0.000028983 - 2.533071084
47 RY*(10)C1 71 0.000029275 - 1.598641030
48 RY*(11)C1 72 0.000008072 - 0.615578134
49 RY*(12)C1 73 0.000012618 - 1.282429898
50 RY*(13)C1 74 0.000005628 - 2.373095262
51 RY*(14)C1 75 0.000002912 - 2.755494554
52 RY*(15)C1 76 0.000003864 - 1.067303293
53 RY*(16)C1 77 0.000001195 - 2.900030476
54 RY*(17)C1 78 0.000000384 - 22.255652697
55 RY*(18)C1 79 0.000001927 - 2.850204649
56 RY*(19)C1 80 0.000000465 - 2.642721834
57 RY*(20)C1 81 0.000004187 - 2.970846858
58 RY*(21)C1 82 0.000008368 - 1.189895771
59 RY*(22)C1 83 0.000003072 - 3.163546648
60 RY*(1)C2 84 0.005675057 - 0.992352233
61 RY*(2)C2 85 0.001868031 - 0.808899265
62 RY*(3)C2 86 0.001526843 - 1.888773814
63 RY*(4)C2 87 0.001095248 - 1.178388323
64 RY*(5)C2 88 0.000780453 - 1.990286981
65 RY*(6)C2 89 0.000417669 - 1.893737794
66 RY*(7)C2 90 0.000208241 - 1.528749246
67 RY*(8)C2 91 0.000185974 - 1.855884231
68 RY*(9)C2 92 0.000154466 - 1.584595970
69 RY*(10)C2 93 0.000145898 - 3.036311920
70 RY*(11)C2 94 0.000089233 - 3.482085992
71 RY*(12)C2 95 0.000080236 - 2.785182787
72 RY*(13)C2 96 0.000061950 - 1.262211185
73 RY*(14)C2 97 0.000048740 - 1.929697721
74 RY*(15)C2 98 0.000002481 - 2.598131481
75 RY*(16)C2 99 0.000009676 - 2.104147222
76 RY*(17)C2 100 0.000003811 - 2.565326083
77 RY*(18)C2 101 0.000006265 - 2.928467550
78 RY*(19)C2 102 0.000004216 - 0.742000407
79 RY*(20)C2 103 0.000000487 - 2.165649799
80 RY*(21)C2 104 0.000001349 - 2.354622121
81 RY*(22)C2 105 0.000001081 - 18.378981751
82 RY*(1)C3 106 0.003630460 - 0.613355180
83 RY*(2)C3 107 0.000647803 - 0.787378882
84 RY*(3)C3 108 0.000539238 - 1.064576911
85 RY*(4)C3 109 0.000301039 - 1.081725749
86 RY*(5)C3 110 0.000234670 - 0.825000949
87 RY*(6)C3 111 0.000134953 - 1.282214798
88 RY*(7)C3 112 0.000087922 - 0.714542671
89 RY*(8)C3 113 0.000074370 - 0.958352709
90 RY*(9)C3 114 0.000027409 - 2.507790409
91 RY*(10)C3 115 0.000030147 - 1.545353951
92 RY*(11)C3 116 0.000008530 - 0.631190430
93 RY*(12)C3 117 0.000013456 - 1.250691254
94 RY*(13)C3 118 0.000005909 - 2.475177988
95 RY*(14)C3 119 0.000002364 - 2.718100963
96 RY*(15)C3 120 0.000004070 - 1.036399470
97 RY*(16)C3 121 0.000000924 - 2.936300135
98 RY*(17)C3 122 0.000000393 - 22.268598012
99 RY*(18)C3 123 0.000001730 - 2.845751541
100 RY*(19)C3 124 0.000000606 - 2.630996309
101 RY*(20)C3 125 0.000004599 - 2.969217287
102 RY*(21)C3 126 0.000009148 - 1.177833304
103 RY*(22)C3 127 0.000003728 - 3.228600315
104 RY*(1)H4 128 0.000610486 - 0.766364277
105 RY*(2)H4 129 0.000155143 - 2.022596795
106 RY*(3)H4 130 0.000118678 - 1.846621491
107 RY*(4)H4 131 0.000096347 - 2.111668291
108 RY*(5)H4 132 0.000030439 - 2.349342790
109 RY*(1)H5 133 0.000850849 - 0.811915502
110 RY*(2)H5 134 0.000132384 - 1.875648246
111 RY*(3)H5 135 0.000102100 - 1.913580200
112 RY*(4)H5 136 0.000044404 - 2.348981873
113 RY*(5)H5 137 0.000039568 - 1.962910613
114 RY*(1)H6 138 0.000813611 - 0.800637162
115 RY*(2)H6 139 0.000131387 - 1.880444293
116 RY*(3)H6 140 0.000093299 - 1.865761581
117 RY*(4)H6 141 0.000065961 - 2.230226340
118 RY*(5)H6 142 0.000037652 - 2.220221185
119 RY*(1)C7 143 0.006812005 - 1.113317726
120 RY*(2)C7 144 0.006109019 - 1.247602806
121 RY*(3)C7 145 0.000966713 - 2.264236578
122 RY*(4)C7 146 0.000752308 - 0.937710705
123 RY*(5)C7 147 0.000729996 - 1.617944347
124 RY*(6)C7 148 0.000367486 - 2.160293718
125 RY*(7)C7 149 0.000351428 - 2.295257370
126 RY*(8)C7 150 0.000230718 - 1.253652028
127 RY*(9)C7 151 0.000187661 - 2.237523694
128 RY*(10)C7 152 0.000166759 - 1.712025998
129 RY*(11)C7 153 0.000110535 - 1.601467393
130 RY*(12)C7 154 0.000079734 - 1.948949806
131 RY*(13)C7 155 0.000056549 - 2.523821280
132 RY*(14)C7 156 0.000060935 - 4.297072349
133 RY*(15)C7 157 0.000029381 - 1.343265774
134 RY*(16)C7 158 0.000032310 - 3.422014016
135 RY*(17)C7 159 0.000030963 - 1.166050444
136 RY*(18)C7 160 0.000006220 - 0.330253067
137 RY*(19)C7 161 0.000000275 - 2.725312509
138 RY*(20)C7 162 0.000000056 - 2.597687707
139 RY*(21)C7 163 0.000006640 - 19.562506604
140 RY*(22)C7 164 0.000000967 - 3.204643782
141 RY*(1)C8 165 0.005414758 - 1.128859537
142 RY*(2)C8 166 0.002347504 - 1.074135256
143 RY*(3)C8 167 0.000771374 - 1.377056677
144 RY*(4)C8 168 0.000686950 - 1.785337876
145 RY*(5)C8 169 0.000568840 - 1.934494109
146 RY*(6)C8 170 0.000436978 - 0.773975360
147 RY*(7)C8 171 0.000322685 - 1.169024678
148 RY*(8)C8 172 0.000219858 - 1.546820705
149 RY*(9)C8 173 0.000132935 - 3.522083329
150 RY*(10)C8 174 0.000114573 - 1.158976231
151 RY*(11)C8 175 0.000089291 - 2.027213790
152 RY*(12)C8 176 0.000038418 - 4.038104784
153 RY*(13)C8 177 0.000044886 - 2.319879556
154 RY*(14)C8 178 0.000031752 - 3.008140949
155 RY*(15)C8 179 0.000023785 - 1.945460295
156 RY*(16)C8 180 0.000000665 - 2.679222891
157 RY*(17)C8 181 0.000000544 - 1.609719859
158 RY*(18)C8 182 0.000000207 - 2.821585421
159 RY*(19)C8 183 0.000004764 - 17.680486914
160 RY*(20)C8 184 0.000007484 - 2.006915086
161 RY*(21)C8 185 0.000010072 - 0.842853691
162 RY*(22)C8 186 0.000001322 - 3.310961750
163 RY*(1)C9 187 0.005786964 - 1.126057719
164 RY*(2)C9 188 0.002909771 - 0.928606545
165 RY*(3)C9 189 0.000929872 - 1.639793845
166 RY*(4)C9 190 0.000529453 - 0.395655995
167 RY*(5)C9 191 0.000338883 - 1.000679088
168 RY*(6)C9 192 0.000255645 - 2.314881899
169 RY*(7)C9 193 0.000232123 - 1.777863746
170 RY*(8)C9 194 0.000190416 - 2.090173442
171 RY*(9)C9 195 0.000125883 - 2.012934433
172 RY*(10)C9 196 0.000100053 - 3.441374348
173 RY*(11)C9 197 0.000052580 - 1.979126048
174 RY*(12)C9 198 0.000034683 - 2.483315826
175 RY*(13)C9 199 0.000020228 - 2.455434788
176 RY*(14)C9 200 0.000004107 - 2.860541568
177 RY*(15)C9 201 0.000002854 - 16.714529932
178 RY*(16)C9 202 0.000001290 - 2.087865605
179 RY*(17)C9 203 0.000010988 - 1.809608829
180 RY*(18)C9 204 0.000000514 - 2.674957648
181 RY*(19)C9 205 0.000001307 - 0.361419022
182 RY*(20)C9 206 0.000005554 - 3.021744627
183 RY*(21)C9 207 0.000000727 - 2.668732894
184 RY*(22)C9 208 0.000001339 - 3.347584919
185 RY*(1)C10 209 0.007345803 - 1.023689123
186 RY*(2)C10 210 0.002729969 - 1.409362011
187 RY*(3)C10 211 0.001794393 - 1.629684696
188 RY*(4)C10 212 0.001735014 - 1.636259666
189 RY*(5)C10 213 0.001253562 - 2.518353337
190 RY*(6)C10 214 0.000710286 - 1.880766409
191 RY*(7)C10 215 0.000453139 - 2.223045336
192 RY*(8)C10 216 0.000307837 - 2.061552324
193 RY*(9)C10 217 0.000186849 - 1.385924686
194 RY*(10)C10 218 0.000116797 - 5.740348532
195 RY*(11)C10 219 0.000105076 - 0.874550216
196 RY*(12)C10 220 0.000041777 - 4.534818811
197 RY*(13)C10 221 0.000040247 - 2.117805538
198 RY*(14)C10 222 0.000016572 - 2.220584926
199 RY*(15)C10 223 0.000007609 - 2.916393202
200 RY*(16)C10 224 0.000011124 - 1.834977875
201 RY*(17)C10 225 0.000000097 - 2.426381715
202 RY*(18)C10 226 0.000000059 - 1.996151633
203 RY*(19)C10 227 0.000000700 - 0.663852725
204 RY*(20)C10 228 0.000002700 - 12.666236004
205 RY*(21)C10 229 0.000000139 - 1.739270674
206 RY*(22)C10 230 0.000000803 - 3.336945777
207 RY*(1)C11 231 0.006159176 - 1.127150515
208 RY*(2)C11 232 0.003097499 - 0.987982493
209 RY*(3)C11 233 0.000796035 - 1.890922463
210 RY*(4)C11 234 0.000588959 - 0.390200205
211 RY*(5)C11 235 0.000467949 - 1.269410327
212 RY*(6)C11 236 0.000300960 - 1.081081066
213 RY*(7)C11 237 0.000229079 - 2.760274210
214 RY*(8)C11 238 0.000149384 - 2.567844528
215 RY*(9)C11 239 0.000111572 - 1.515457447
216 RY*(10)C11 240 0.000113111 - 2.264874763
217 RY*(11)C11 241 0.000039496 - 2.962312999
218 RY*(12)C11 242 0.000039979 - 1.335901181
219 RY*(13)C11 243 0.000014875 - 3.278795421
220 RY*(14)C11 244 0.000002510 - 19.103952613
221 RY*(15)C11 245 0.000012088 - 1.575166869
222 RY*(16)C11 246 0.000003441 - 1.572227856
223 RY*(17)C11 247 0.000011793 - 2.941032940
224 RY*(18)C11 248 0.000000570 - 2.790012371
225 RY*(19)C11 249 0.000000215 - 0.233137652
226 RY*(20)C11 250 0.000000819 - 2.660942929
227 RY*(21)C11 251 0.000003591 - 1.778292761
228 RY*(22)C11 252 0.000000591 - 3.226914442
229 RY*(1)C12 253 0.005298827 - 1.121336590
230 RY*(2)C12 254 0.002264656 - 1.105491195
231 RY*(3)C12 255 0.000796385 - 1.335897887
232 RY*(4)C12 256 0.000654218 - 1.942007168
233 RY*(5)C12 257 0.000501780 - 1.862404961
234 RY*(6)C12 258 0.000400510 - 0.812455046
235 RY*(7)C12 259 0.000303986 - 1.115388933
236 RY*(8)C12 260 0.000214014 - 1.632222826
237 RY*(9)C12 261 0.000130544 - 3.338519254
238 RY*(10)C12 262 0.000060979 - 1.798345814
239 RY*(11)C12 263 0.000059848 - 2.567398221
240 RY*(12)C12 264 0.000045312 - 1.964023786
241 RY*(13)C12 265 0.000032009 - 3.291463816
242 RY*(14)C12 266 0.000030935 - 2.155304945
243 RY*(15)C12 267 0.000016092 - 2.835272249
244 RY*(16)C12 268 0.000009629 - 0.897423834
245 RY*(17)C12 269 0.000001473 - 1.312906501
246 RY*(18)C12 270 0.000000259 - 2.779020935
247 RY*(19)C12 271 0.000002053 - 17.849532938
248 RY*(20)C12 272 0.000007083 - 2.184220185
249 RY*(21)C12 273 0.000000893 - 2.642176858
250 RY*(22)C12 274 0.000001483 - 3.354563398
251 RY*(1)H13 275 0.000727492 - 1.308289916
252 RY*(2)H13 276 0.000166962 - 1.800481654
253 RY*(3)H13 277 0.000176173 - 1.791590086
254 RY*(4)H13 278 0.000064703 - 2.555080653
255 RY*(5)H13 279 0.000032204 - 2.339572095
256 RY*(1)H14 280 0.000705514 - 1.178497829
257 RY*(2)H14 281 0.000208220 - 1.803817128
258 RY*(3)H14 282 0.000150662 - 1.929597064
259 RY*(4)H14 283 0.000038635 - 2.382089220
260 RY*(5)H14 284 0.000037327 - 2.447150750
261 RY*(1)O15 285 0.002850936 - 0.756731862
262 RY*(2)O15 286 0.001831006 - 0.479857965
263 RY*(3)O15 287 0.000311350 - 1.127858762
264 RY*(4)O15 288 0.000221580 - 1.504314892
265 RY*(5)O15 289 0.000137199 - 1.906562106
266 RY*(6)O15 290 0.000080841 - 1.433426543
267 RY*(7)O15 291 0.000041661 - 3.253161156
268 RY*(8)O15 292 0.000027106 - 1.575795433
269 RY*(9)O15 293 0.000019052 - 2.243410413
270 RY*(10)O15 294 0.000000007 - 49.418374230
271 RY*(11)O15 295 0.000002057 - 1.007120135
272 RY*(12)O15 296 0.000000018 - 4.513354093
273 RY*(13)O15 297 0.000002285 - 3.097434371
274 RY*(14)O15 298 0.000001090 - 6.480521470
275 RY*(15)O15 299 0.000002401 - 1.561969597
276 RY*(16)O15 300 0.000000001 - 6.613822585
277 RY*(17)O15 301 0.000005968 - 1.152089246
278 RY*(18)O15 302 0.000000002 - 6.440194639
279 RY*(19)O15 303 0.000003286 - 1.704303323
280 RY*(20)O15 304 0.000000690 - 6.824931158
281 RY*(21)O15 305 0.000001533 - 4.123411467
282 RY*(22)O15 306 0.000000354 - 6.603682358
283 RY*(1)H16 307 0.000656756 - 1.895300498
284 RY*(2)H16 308 0.000662825 - 1.751052274
285 RY*(3)H16 309 0.000408048 - 1.156144519
286 RY*(4)H16 310 0.000238512 - 1.859618571
287 RY*(5)H16 311 0.000006570 - 2.412165442
288 RY*(1)H17 312 0.000890506 - 1.094504726
289 RY*(2)H17 313 0.000233258 - 1.787617851
290 RY*(3)H17 314 0.000154260 - 1.971353597
291 RY*(4)H17 315 0.000039401 - 2.359990403
292 RY*(5)H17 316 0.000038442 - 2.442986552
293 RY*(1)H18 317 0.000767768 - 1.310019089
294 RY*(2)H18 318 0.000178391 - 1.767618350
295 RY*(3)H18 319 0.000164013 - 1.821042113
296 RY*(4)H18 320 0.000062982 - 2.562271106
297 RY*(5)H18 321 0.000030281 - 2.328397255
298 RY*(1)H19 322 0.000838299 - 0.818507254
299 RY*(2)H19 323 0.000131856 - 1.876278640
300 RY*(3)H19 324 0.000104899 - 1.907095934
301 RY*(4)H19 325 0.000042823 - 2.343826484
302 RY*(5)H19 326 0.000039557 - 1.964642618
303 RY*(1)H20 327 0.000802250 - 0.805608646
304 RY*(2)H20 328 0.000129695 - 1.890544116
305 RY*(3)H20 329 0.000093395 - 1.867433009
306 RY*(4)H20 330 0.000066889 - 2.214514397
307 RY*(5)H20 331 0.000036797 - 2.226791007
308 RY*(1)H21 332 0.000602031 - 0.770211281
309 RY*(2)H21 333 0.000154673 - 2.013846062
310 RY*(3)H21 334 0.000118841 - 1.853746165
311 RY*(4)H21 335 0.000094390 - 2.116332872
312 RY*(5)H21 336 0.000029964 - 2.342596673
313 BD*(1)C1-C2 0.014543308 - 0.249539004
314 BD*(1)C1-H19 0.007044669 - 0.223928195
315 BD*(1)C1-H20 0.006679358 - 0.239430073
316 BD*(1)C1-H21 0.006516376 - 0.251193279
317 BD*(1)C2-C3 0.014594756 - 0.249750408
318 BD*(1)C2-C7 0.030070211 - 0.384407179
319 BD*(2)C2-C7 0.176623880 - -0.145741342
320 BD*(1)C3-H4 0.006621127 - 0.250711992
321 BD*(1)C3-H5 0.007189102 - 0.223868554
322 BD*(1)C3-H6 0.006851235 - 0.237684066
323 BD*(1)C7-C8 0.026379876 - 0.336499273
324 BD*(1)C7-C12 0.026595408 - 0.336316583
325 BD*(1)C8-C9 0.011993654 - 0.429324238
326 BD*(2)C8-C9 0.185763647 - -0.138473269
327 BD*(1)C8-H18 0.012862938 - 0.274420552
328 BD*(1)C9-C10 0.029499315 - 0.349535553
329 BD*(1)C9-H17 0.013603410 - 0.255487488
330 BD*(1)C10-C11 0.026620692 - 0.352473999
331 BD*(1)C10-O15 0.020665913 - 0.217261663
332 BD*(1)C11-C12 0.010842887 - 0.438646070
333 BD*(2)C11-C12 0.169766121 - -0.131135491
334 BD*(1)C11-H14 0.012426645 - 0.274094495
335 BD*(1)C12-H13 0.012844820 - 0.278174260
336 BD*(1)O15-H16 0.008642866 - 0.220727373

Quote

FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953