WebMO Job Summary

33179: C8H8O3 o-vanilin Cs conformer 2, 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 C8H8O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -535.493806891 Hartree
Dipole Moment 4.1734 Debye
Server class (33660)
CPU time 375.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.0019844 0.06677901150
b 0.8744723 0.02916925615
c 0.6109939 0.02038056274

Partial Charges

Atom Symbol Charge
1 C -0.126234  
2 O -0.459600  
3 C 0.423417  
4 C 0.020566  
5 C -0.380495  
6 C -0.603947  
7 C 0.875776  
8 C -0.121133  
9 O -0.538413  
10 H 0.401865  
11 C 0.213142  
12 H 0.091686  
13 O -0.489602  
14 H 0.091175  
15 H 0.086052  
16 H 0.097523  
17 H 0.136580  
18 H 0.145063  
19 H 0.136580  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.16845
2 - 2 - -19.15657
3 - 2 - -19.13773
4 - 2 - -10.27419
5 - 2 - -10.25888
6 - 2 - -10.24902
7 - 2 - -10.23512
8 - 2 - -10.19576
9 - 2 - -10.19555
10 - 2 - -10.19278
11 - 2 - -10.18666
12 - 2 - -1.09359
13 - 2 - -1.07647
14 - 2 - -1.05459
15 - 2 - -0.87471
16 - 2 - -0.78835
17 - 2 - -0.77093
18 - 2 - -0.71528
19 - 2 - -0.67368
20 - 2 - -0.61827
21 - 2 - -0.61683
22 - 2 - -0.55025
23 - 2 - -0.54215
24 - 2 - -0.5117
25 - 2 - -0.48962
26 - 2 - -0.48721
27 - 2 - -0.47682
28 - 2 - -0.45882
29 - 2 - -0.44287
30 - 2 - -0.4417
31 - 2 - -0.41584
32 - 2 - -0.40261
33 - 2 - -0.40174
34 - 2 - -0.37496
35 - 2 - -0.36333
36 - 2 - -0.34976
37 - 2 - -0.34073
38 - 2 - -0.28139
39 - 2 - -0.26762
40 - 2 - -0.22866
41 - 0 - -0.08017
42 - 0 - -0.01343
43 - 0 - -0.00541
44 - 0 - 0.00658
45 - 0 - 0.01267
46 - 0 - 0.01744
47 - 0 - 0.02578
48 - 0 - 0.03664
49 - 0 - 0.03786
50 - 0 - 0.04637
51 - 0 - 0.05425
52 - 0 - 0.06021
53 - 0 - 0.06734
54 - 0 - 0.07721
55 - 0 - 0.08099
56 - 0 - 0.08988
57 - 0 - 0.10401
58 - 0 - 0.10682
59 - 0 - 0.10983
60 - 0 - 0.11668
61 - 0 - 0.12686
62 - 0 - 0.12948
63 - 0 - 0.13521
64 - 0 - 0.14397
65 - 0 - 0.15292
66 - 0 - 0.15297
67 - 0 - 0.16127
68 - 0 - 0.16799
69 - 0 - 0.17255
70 - 0 - 0.17387
71 - 0 - 0.18115
72 - 0 - 0.18363
73 - 0 - 0.19018
74 - 0 - 0.19487
75 - 0 - 0.20315
76 - 0 - 0.20471
77 - 0 - 0.20945
78 - 0 - 0.21435
79 - 0 - 0.21915
80 - 0 - 0.23053
81 - 0 - 0.23415
82 - 0 - 0.2453
83 - 0 - 0.25395
84 - 0 - 0.26043
85 - 0 - 0.26274
86 - 0 - 0.27001
87 - 0 - 0.27294
88 - 0 - 0.28314
89 - 0 - 0.28987
90 - 0 - 0.29273
91 - 0 - 0.30586
92 - 0 - 0.31594
93 - 0 - 0.3222
94 - 0 - 0.32445
95 - 0 - 0.32832
96 - 0 - 0.32934
97 - 0 - 0.34732
98 - 0 - 0.35302
99 - 0 - 0.36492
100 - 0 - 0.38875
101 - 0 - 0.39384
102 - 0 - 0.41725
103 - 0 - 0.4211
104 - 0 - 0.44009
105 - 0 - 0.44643
106 - 0 - 0.46313
107 - 0 - 0.476
108 - 0 - 0.48502
109 - 0 - 0.49213
110 - 0 - 0.50726
111 - 0 - 0.51035
112 - 0 - 0.5173
113 - 0 - 0.523
114 - 0 - 0.53503
115 - 0 - 0.54341
116 - 0 - 0.54995
117 - 0 - 0.55536
118 - 0 - 0.5715
119 - 0 - 0.57474
120 - 0 - 0.58382
121 - 0 - 0.59373
122 - 0 - 0.60308
123 - 0 - 0.60598
124 - 0 - 0.61338
125 - 0 - 0.62842
126 - 0 - 0.63205
127 - 0 - 0.64786
128 - 0 - 0.662
129 - 0 - 0.67708
130 - 0 - 0.68533
131 - 0 - 0.70167
132 - 0 - 0.70229
133 - 0 - 0.72373
134 - 0 - 0.72631
135 - 0 - 0.7426
136 - 0 - 0.75559
137 - 0 - 0.75764
138 - 0 - 0.77052
139 - 0 - 0.77932
140 - 0 - 0.78514
141 - 0 - 0.80435
142 - 0 - 0.80439
143 - 0 - 0.81308
144 - 0 - 0.81789
145 - 0 - 0.8283
146 - 0 - 0.83436
147 - 0 - 0.84853
148 - 0 - 0.88832
149 - 0 - 0.90203
150 - 0 - 0.91315
151 - 0 - 0.92092
152 - 0 - 0.94928
153 - 0 - 0.96233
154 - 0 - 0.97691
155 - 0 - 0.99389
156 - 0 - 0.99423
157 - 0 - 1.03526
158 - 0 - 1.03809
159 - 0 - 1.06099
160 - 0 - 1.07251
161 - 0 - 1.09108
162 - 0 - 1.10897
163 - 0 - 1.11052
164 - 0 - 1.12434
165 - 0 - 1.13972
166 - 0 - 1.14624
167 - 0 - 1.16393
168 - 0 - 1.17847
169 - 0 - 1.18247
170 - 0 - 1.19101
171 - 0 - 1.21387
172 - 0 - 1.21411
173 - 0 - 1.23235
174 - 0 - 1.23384
175 - 0 - 1.25869
176 - 0 - 1.28063
177 - 0 - 1.30386
178 - 0 - 1.32825
179 - 0 - 1.32855
180 - 0 - 1.34221
181 - 0 - 1.36099
182 - 0 - 1.37405
183 - 0 - 1.3808
184 - 0 - 1.41169
185 - 0 - 1.4298
186 - 0 - 1.43011
187 - 0 - 1.45848
188 - 0 - 1.4774
189 - 0 - 1.47974
190 - 0 - 1.49427
191 - 0 - 1.54871
192 - 0 - 1.57144
193 - 0 - 1.57799
194 - 0 - 1.59112
195 - 0 - 1.62758
196 - 0 - 1.65216
197 - 0 - 1.66903
198 - 0 - 1.67184
199 - 0 - 1.71234
200 - 0 - 1.71746
201 - 0 - 1.74108
202 - 0 - 1.77424
203 - 0 - 1.79778
204 - 0 - 1.80695
205 - 0 - 1.84791
206 - 0 - 1.84874
207 - 0 - 1.89323
208 - 0 - 1.91384
209 - 0 - 1.91662
210 - 0 - 1.96198
211 - 0 - 1.9859
212 - 0 - 2.01741
213 - 0 - 2.05759
214 - 0 - 2.07439
215 - 0 - 2.13437
216 - 0 - 2.15152
217 - 0 - 2.18342
218 - 0 - 2.18747
219 - 0 - 2.2086
220 - 0 - 2.23409
221 - 0 - 2.2451
222 - 0 - 2.26958
223 - 0 - 2.31274
224 - 0 - 2.32599
225 - 0 - 2.35948
226 - 0 - 2.38305
227 - 0 - 2.40325
228 - 0 - 2.42996
229 - 0 - 2.51181
230 - 0 - 2.5439
231 - 0 - 2.56942
232 - 0 - 2.58183
233 - 0 - 2.60996
234 - 0 - 2.64196
235 - 0 - 2.66001
236 - 0 - 2.67848
237 - 0 - 2.68902
238 - 0 - 2.69609
239 - 0 - 2.73142
240 - 0 - 2.73674
241 - 0 - 2.76698
242 - 0 - 2.77625
243 - 0 - 2.81138
244 - 0 - 2.82438
245 - 0 - 2.83518
246 - 0 - 2.8611
247 - 0 - 2.8854
248 - 0 - 2.90896
249 - 0 - 2.92331
250 - 0 - 2.97649
251 - 0 - 3.04578
252 - 0 - 3.07357
253 - 0 - 3.08714
254 - 0 - 3.09158
255 - 0 - 3.09251
256 - 0 - 3.11455
257 - 0 - 3.1629
258 - 0 - 3.1676
259 - 0 - 3.2241
260 - 0 - 3.24268
261 - 0 - 3.25454
262 - 0 - 3.28064
263 - 0 - 3.28673
264 - 0 - 3.30095
265 - 0 - 3.32074
266 - 0 - 3.32639
267 - 0 - 3.34552
268 - 0 - 3.3728
269 - 0 - 3.39334
270 - 0 - 3.39441
271 - 0 - 3.43048
272 - 0 - 3.45247
273 - 0 - 3.46032
274 - 0 - 3.46096
275 - 0 - 3.49519
276 - 0 - 3.52582
277 - 0 - 3.53879
278 - 0 - 3.56874
279 - 0 - 3.58233
280 - 0 - 3.58806
281 - 0 - 3.592
282 - 0 - 3.59967
283 - 0 - 3.62229
284 - 0 - 3.64738
285 - 0 - 3.67178
286 - 0 - 3.69059
287 - 0 - 3.71382
288 - 0 - 3.73167
289 - 0 - 3.75294
290 - 0 - 3.76977
291 - 0 - 3.79265
292 - 0 - 3.86558
293 - 0 - 3.91461
294 - 0 - 3.93281
295 - 0 - 3.94934
296 - 0 - 3.96574
297 - 0 - 3.99279
298 - 0 - 4.03121
299 - 0 - 4.06532
300 - 0 - 4.09217
301 - 0 - 4.15008
302 - 0 - 4.15875
303 - 0 - 4.21469
304 - 0 - 4.24541
305 - 0 - 4.43245
306 - 0 - 4.5402
307 - 0 - 4.65326
308 - 0 - 4.73754
309 - 0 - 4.9132
310 - 0 - 4.99904
311 - 0 - 5.02341
312 - 0 - 5.05865
313 - 0 - 5.23518
314 - 0 - 5.27945
315 - 0 - 5.43872
316 - 0 - 5.69394
317 - 0 - 5.85459
318 - 0 - 6.00354
319 - 0 - 6.08273
320 - 0 - 6.77133
321 - 0 - 6.86666
322 - 0 - 6.93119
323 - 0 - 6.96872
324 - 0 - 6.99222
325 - 0 - 7.00341
326 - 0 - 7.05303
327 - 0 - 7.05581
328 - 0 - 7.08176
329 - 0 - 7.22092
330 - 0 - 7.24301
331 - 0 - 7.3428
332 - 0 - 7.40789
333 - 0 - 7.50011
334 - 0 - 7.54748
335 - 0 - 23.72524
336 - 0 - 23.95098
337 - 0 - 23.99467
338 - 0 - 24.02256
339 - 0 - 24.07553
340 - 0 - 24.15618
341 - 0 - 24.16238
342 - 0 - 24.21359
343 - 0 - 49.97226
344 - 0 - 50.04089
345 - 0 - 50.07774
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20286  
2 O -0.52723  
3 C 0.27990  
4 C -0.24355  
5 C -0.22492  
6 C -0.17136  
7 C -0.24202  
8 C 0.36669  
9 O -0.65884  
10 H 0.50634  
11 C 0.42434  
12 H 0.12661  
13 O -0.59761  
14 H 0.20823  
15 H 0.20981  
16 H 0.21366  
17 H 0.16932  
18 H 0.19417  
19 H 0.16932  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999251254 - -10.111362400
2 C1 Val(2S) 1.081419157 - -0.284490146
3 C1 Ryd(4S) 0.001965892 - 0.892724767
4 C1 Ryd(3S) 0.000042253 - 0.768065946
5 C1 Ryd(5S) 0.000003137 - 23.414782594
6 C1 Val(2p) 0.941297928 - -0.108142289
7 C1 Ryd(3p) 0.002166158 - 0.821604679
8 C1 Ryd(4p) 0.000235904 - 0.896549706
9 C1 Ryd(5p) 0.000046546 - 2.246730011
10 C1 Val(2p) 0.985136172 - -0.103780347
11 C1 Ryd(3p) 0.003303237 - 0.667357543
12 C1 Ryd(4p) 0.000234353 - 0.924573973
13 C1 Ryd(5p) 0.000029760 - 2.310651794
14 C1 Val(2p) 1.181581223 - -0.122494490
15 C1 Ryd(3p) 0.000281033 - 0.636395223
16 C1 Ryd(4p) 0.000518843 - 0.841041264
17 C1 Ryd(5p) 0.000038572 - 2.289444846
18 C1 Ryd(4d) 0.001074030 - 2.959037215
19 C1 Ryd(3d) 0.000115006 - 2.654774336
20 C1 Ryd(4d) 0.000686301 - 2.409584598
21 C1 Ryd(3d) 0.000227373 - 2.384962945
22 C1 Ryd(4d) 0.001201800 - 2.641965538
23 C1 Ryd(3d) 0.000054122 - 2.369284720
24 C1 Ryd(3d) 0.001030041 - 2.509517333
25 C1 Ryd(4d) 0.000130018 - 2.616768919
26 C1 Ryd(4d) 0.000638886 - 2.701957674
27 C1 Ryd(3d) 0.000153488 - 2.701132443
28 O2 Cor(1S) 1.999703574 - -18.965993497
29 O2 Val(2S) 1.586860375 - -0.874583752
30 O2 Ryd(4S) 0.002169433 - 1.503373348
31 O2 Ryd(3S) 0.000053026 - 1.177608990
32 O2 Ryd(5S) 0.000000593 - 49.392246116
33 O2 Val(2p) 1.375001575 - -0.319287858
34 O2 Ryd(4p) 0.001691977 - 1.223554928
35 O2 Ryd(3p) 0.000874688 - 0.846103484
36 O2 Ryd(5p) 0.000062264 - 4.987520466
37 O2 Val(2p) 1.704628607 - -0.337615424
38 O2 Ryd(4p) 0.003401866 - 0.889802840
39 O2 Ryd(3p) 0.000811045 - 0.872975822
40 O2 Ryd(5p) 0.000058787 - 5.169716983
41 O2 Val(2p) 1.835244267 - -0.323000178
42 O2 Ryd(3p) 0.004017985 - 0.638003778
43 O2 Ryd(4p) 0.000366789 - 0.681646136
44 O2 Ryd(5p) 0.000004457 - 4.935763562
45 O2 Ryd(3d) 0.003789241 - 2.151393112
46 O2 Ryd(4d) 0.000065058 - 7.133069218
47 O2 Ryd(3d) 0.000243941 - 1.733642976
48 O2 Ryd(4d) 0.000087198 - 6.903692454
49 O2 Ryd(3d) 0.002746702 - 1.577480729
50 O2 Ryd(4d) 0.000029577 - 6.813737784
51 O2 Ryd(3d) 0.002885413 - 1.976975770
52 O2 Ryd(4d) 0.000108592 - 7.044433440
53 O2 Ryd(3d) 0.002313121 - 1.814117236
54 O2 Ryd(4d) 0.000008196 - 6.911096974
55 C3 Cor(1S) 1.998738615 - -10.115428829
56 C3 Val(2S) 0.822111951 - -0.145874480
57 C3 Ryd(3S) 0.000914061 - 1.577761071
58 C3 Ryd(4S) 0.000078766 - 2.922188517
59 C3 Ryd(5S) 0.000024267 - 18.248267684
60 C3 Val(2p) 0.790252917 - -0.048580581
61 C3 Ryd(4p) 0.006061086 - 1.315493034
62 C3 Ryd(3p) 0.000214263 - 0.738076475
63 C3 Ryd(5p) 0.000159199 - 3.273720006
64 C3 Val(2p) 1.068968264 - -0.077048689
65 C3 Ryd(4p) 0.006205080 - 1.460019645
66 C3 Ryd(3p) 0.000151324 - 0.689276705
67 C3 Ryd(5p) 0.000222129 - 2.876870082
68 C3 Val(2p) 1.017625092 - -0.135485740
69 C3 Ryd(4p) 0.000961826 - 0.624210489
70 C3 Ryd(3p) 0.000537683 - 0.502934558
71 C3 Ryd(5p) 0.000038141 - 2.673973045
72 C3 Ryd(3d) 0.000951510 - 2.747679835
73 C3 Ryd(4d) 0.000640925 - 3.757244475
74 C3 Ryd(3d) 0.001607630 - 1.848550656
75 C3 Ryd(4d) 0.000162771 - 2.735844131
76 C3 Ryd(3d) 0.000394817 - 1.786790978
77 C3 Ryd(4d) 0.000098450 - 2.777132674
78 C3 Ryd(3d) 0.000900678 - 2.525334011
79 C3 Ryd(4d) 0.000722679 - 3.637707147
80 C3 Ryd(3d) 0.000984624 - 2.485959154
81 C3 Ryd(4d) 0.000369343 - 3.170053645
82 C4 Cor(1S) 1.999080935 - -10.049498380
83 C4 Val(2S) 0.949389964 - -0.185535390
84 C4 Ryd(4S) 0.001250640 - 1.214859256
85 C4 Ryd(3S) 0.000088653 - 0.990039829
86 C4 Ryd(5S) 0.000019985 - 21.567181833
87 C4 Val(2p) 1.127837295 - -0.076190451
88 C4 Ryd(4p) 0.003579600 - 1.109888491
89 C4 Ryd(3p) 0.000453758 - 0.606727952
90 C4 Ryd(5p) 0.000117789 - 3.467282048
91 C4 Val(2p) 1.116896343 - -0.073307703
92 C4 Ryd(4p) 0.004133234 - 1.077364444
93 C4 Ryd(3p) 0.000449265 - 0.642786490
94 C4 Ryd(5p) 0.000142173 - 3.402520151
95 C4 Val(2p) 1.032320351 - -0.132124826
96 C4 Ryd(4p) 0.001753750 - 0.492852655
97 C4 Ryd(3p) 0.000565776 - 0.349548551
98 C4 Ryd(5p) 0.000030555 - 2.786663477
99 C4 Ryd(3d) 0.000821161 - 2.193042602
100 C4 Ryd(4d) 0.000840824 - 3.680569679
101 C4 Ryd(3d) 0.000259762 - 1.290424168
102 C4 Ryd(4d) 0.000146504 - 3.086422147
103 C4 Ryd(3d) 0.000628209 - 1.306657804
104 C4 Ryd(4d) 0.000038223 - 3.094109939
105 C4 Ryd(3d) 0.000886569 - 2.146693867
106 C4 Ryd(4d) 0.000261447 - 3.644450407
107 C4 Ryd(3d) 0.001521925 - 1.847910862
108 C4 Ryd(4d) 0.000038601 - 3.390051297
109 C5 Cor(1S) 1.999165420 - -10.039529355
110 C5 Val(2S) 0.941292143 - -0.173020684
111 C5 Ryd(4S) 0.001510106 - 1.418639918
112 C5 Ryd(3S) 0.000094014 - 1.155705249
113 C5 Ryd(5S) 0.000006583 - 20.828898908
114 C5 Val(2p) 1.059053914 - -0.060789931
115 C5 Ryd(4p) 0.004910807 - 0.809075030
116 C5 Ryd(3p) 0.000360180 - 0.685917744
117 C5 Ryd(5p) 0.000154202 - 3.264325206
118 C5 Val(2p) 1.169599518 - -0.067990041
119 C5 Ryd(4p) 0.006761389 - 1.147780906
120 C5 Ryd(3p) 0.000246785 - 0.493829799
121 C5 Ryd(5p) 0.000073945 - 3.324920941
122 C5 Val(2p) 1.035064951 - -0.121615594
123 C5 Ryd(4p) 0.001401510 - 0.494465406
124 C5 Ryd(3p) 0.000298441 - 0.346765672
125 C5 Ryd(5p) 0.000029837 - 2.729482215
126 C5 Ryd(3d) 0.000765787 - 2.156672059
127 C5 Ryd(4d) 0.000481921 - 3.554699042
128 C5 Ryd(3d) 0.000192837 - 1.423974386
129 C5 Ryd(4d) 0.000175928 - 3.040735779
130 C5 Ryd(3d) 0.000324947 - 1.327281022
131 C5 Ryd(4d) 0.000082198 - 2.951869093
132 C5 Ryd(3d) 0.000659684 - 2.190165328
133 C5 Ryd(4d) 0.000688124 - 3.592218659
134 C5 Ryd(3d) 0.001441567 - 1.873884155
135 C5 Ryd(4d) 0.000081032 - 3.291862742
136 C6 Cor(1S) 1.999097109 - -10.043137649
137 C6 Val(2S) 0.935084197 - -0.170531517
138 C6 Ryd(4S) 0.001379788 - 1.246490748
139 C6 Ryd(3S) 0.000062725 - 1.200831017
140 C6 Ryd(5S) 0.000015902 - 21.100275863
141 C6 Val(2p) 1.172479900 - -0.070561411
142 C6 Ryd(4p) 0.006335462 - 1.239905075
143 C6 Ryd(3p) 0.000249571 - 0.457471985
144 C6 Ryd(5p) 0.000070514 - 3.543051998
145 C6 Val(2p) 1.049432503 - -0.058884006
146 C6 Ryd(4p) 0.004235890 - 0.847374239
147 C6 Ryd(3p) 0.000544014 - 0.655949725
148 C6 Ryd(5p) 0.000188328 - 3.408091615
149 C6 Val(2p) 0.995443217 - -0.123938450
150 C6 Ryd(4p) 0.001294902 - 0.504069899
151 C6 Ryd(3p) 0.000492423 - 0.321387323
152 C6 Ryd(5p) 0.000026971 - 2.789717236
153 C6 Ryd(3d) 0.000727347 - 2.163490840
154 C6 Ryd(4d) 0.000322978 - 3.624640686
155 C6 Ryd(3d) 0.000354106 - 1.337352994
156 C6 Ryd(4d) 0.000100544 - 2.945414171
157 C6 Ryd(3d) 0.000359708 - 1.436196723
158 C6 Ryd(4d) 0.000126425 - 3.051180940
159 C6 Ryd(3d) 0.000627744 - 2.140068885
160 C6 Ryd(4d) 0.000812309 - 3.622860189
161 C6 Ryd(3d) 0.001413013 - 1.900398699
162 C6 Ryd(4d) 0.000079449 - 3.313916364
163 C7 Cor(1S) 1.998929349 - -10.051608522
164 C7 Val(2S) 0.903924726 - -0.165124831
165 C7 Ryd(3S) 0.000863345 - 1.100932773
166 C7 Ryd(4S) 0.000061625 - 3.657723843
167 C7 Ryd(5S) 0.000018585 - 18.689448519
168 C7 Val(2p) 1.093221983 - -0.087467821
169 C7 Ryd(4p) 0.004001375 - 1.613171841
170 C7 Ryd(3p) 0.000186552 - 0.764413989
171 C7 Ryd(5p) 0.000166766 - 3.400003522
172 C7 Val(2p) 1.109257253 - -0.094057188
173 C7 Ryd(4p) 0.005676155 - 1.467544658
174 C7 Ryd(3p) 0.000161988 - 0.714713268
175 C7 Ryd(5p) 0.000111062 - 3.483576239
176 C7 Val(2p) 1.118398121 - -0.132331464
177 C7 Ryd(4p) 0.001069155 - 0.589954367
178 C7 Ryd(3p) 0.000419552 - 0.401016592
179 C7 Ryd(5p) 0.000022036 - 2.761500557
180 C7 Ryd(3d) 0.001034107 - 2.407168880
181 C7 Ryd(4d) 0.000771509 - 3.741703212
182 C7 Ryd(3d) 0.000329161 - 1.237988102
183 C7 Ryd(4d) 0.000140093 - 3.342855969
184 C7 Ryd(3d) 0.000388583 - 1.226600700
185 C7 Ryd(4d) 0.000181521 - 3.357686191
186 C7 Ryd(3d) 0.000758404 - 2.177795482
187 C7 Ryd(4d) 0.000653752 - 3.779759466
188 C7 Ryd(3d) 0.001237813 - 2.205158320
189 C7 Ryd(4d) 0.000039905 - 3.590998393
190 C8 Cor(1S) 1.998747685 - -10.124740839
191 C8 Val(2S) 0.819345180 - -0.146333404
192 C8 Ryd(4S) 0.001318180 - 1.907515706
193 C8 Ryd(3S) 0.000061124 - 1.093574994
194 C8 Ryd(5S) 0.000025485 - 19.410646986
195 C8 Val(2p) 1.048652854 - -0.069287515
196 C8 Ryd(4p) 0.006056307 - 1.565114080
197 C8 Ryd(3p) 0.000289643 - 0.674136491
198 C8 Ryd(5p) 0.000258621 - 2.793839959
199 C8 Val(2p) 0.811000811 - -0.054672168
200 C8 Ryd(4p) 0.007591901 - 1.309569047
201 C8 Ryd(3p) 0.000394786 - 0.588840312
202 C8 Ryd(5p) 0.000184659 - 3.345931134
203 C8 Val(2p) 0.931727984 - -0.133553667
204 C8 Ryd(4p) 0.000460481 - 0.661421184
205 C8 Ryd(3p) 0.000653163 - 0.338567604
206 C8 Ryd(5p) 0.000049791 - 2.711397790
207 C8 Ryd(3d) 0.001155530 - 2.756761163
208 C8 Ryd(4d) 0.000592507 - 3.734862924
209 C8 Ryd(3d) 0.000378653 - 1.889279124
210 C8 Ryd(4d) 0.000099048 - 2.673040029
211 C8 Ryd(3d) 0.001505439 - 1.945092949
212 C8 Ryd(4d) 0.000170113 - 2.624628723
213 C8 Ryd(3d) 0.000707534 - 2.574781309
214 C8 Ryd(4d) 0.000668025 - 3.698409247
215 C8 Ryd(3d) 0.000914814 - 2.676314991
216 C8 Ryd(4d) 0.000297659 - 3.274096550
217 O9 Cor(1S) 1.999732572 - -18.930992287
218 O9 Val(2S) 1.646624775 - -0.913459701
219 O9 Ryd(4S) 0.000405239 - 2.108360085
220 O9 Ryd(3S) 0.000122670 - 1.096791273
221 O9 Ryd(5S) 0.000000492 - 49.698146391
222 O9 Val(2p) 1.739500783 - -0.329136258
223 O9 Ryd(3p) 0.001700940 - 0.906146171
224 O9 Ryd(4p) 0.000434201 - 1.327912270
225 O9 Ryd(5p) 0.000057175 - 5.328046052
226 O9 Val(2p) 1.443417516 - -0.316775381
227 O9 Ryd(3p) 0.001526181 - 0.761962663
228 O9 Ryd(4p) 0.000217470 - 1.133771434
229 O9 Ryd(5p) 0.000040938 - 5.304963811
230 O9 Val(2p) 1.803816258 - -0.319078208
231 O9 Ryd(3p) 0.003710307 - 0.465413550
232 O9 Ryd(4p) 0.000250100 - 1.044908376
233 O9 Ryd(5p) 0.000003012 - 4.955977521
234 O9 Ryd(3d) 0.004464924 - 2.093817750
235 O9 Ryd(4d) 0.000050058 - 7.074453001
236 O9 Ryd(3d) 0.003144900 - 1.509098091
237 O9 Ryd(4d) 0.000011841 - 6.768030573
238 O9 Ryd(3d) 0.001001327 - 1.726688077
239 O9 Ryd(4d) 0.000031874 - 6.905939987
240 O9 Ryd(3d) 0.005260987 - 1.989728165
241 O9 Ryd(4d) 0.000025578 - 7.075955440
242 O9 Ryd(3d) 0.003278894 - 1.845446941
243 O9 Ryd(4d) 0.000009941 - 6.921380909
244 H10 Val(1S) 0.489288936 - 0.112010497
245 H10 Ryd(3S) 0.002867011 - 1.857790008
246 H10 Ryd(2S) 0.000139266 - 1.535142102
247 H10 Ryd(2p) 0.000513918 - 2.809028798
248 H10 Ryd(2p) 0.000297776 - 2.617162672
249 H10 Ryd(2p) 0.000552164 - 1.966601901
250 C11 Cor(1S) 1.999321904 - -10.147200244
251 C11 Val(2S) 0.909778384 - -0.208101873
252 C11 Ryd(3S) 0.008411670 - 0.997811681
253 C11 Ryd(4S) 0.000122790 - 1.953798816
254 C11 Ryd(5S) 0.000024000 - 20.359200064
255 C11 Val(2p) 1.090695882 - -0.086648689
256 C11 Ryd(4p) 0.002366859 - 1.347286750
257 C11 Ryd(3p) 0.000302449 - 0.697319402
258 C11 Ryd(5p) 0.000147596 - 2.212622720
259 C11 Val(2p) 0.818221427 - -0.035123125
260 C11 Ryd(4p) 0.013902526 - 1.233728703
261 C11 Ryd(3p) 0.000553379 - 0.730575996
262 C11 Ryd(5p) 0.000153913 - 2.564673689
263 C11 Val(2p) 0.723986759 - -0.138708529
264 C11 Ryd(4p) 0.000539213 - 0.729026157
265 C11 Ryd(3p) 0.000664619 - 0.397971626
266 C11 Ryd(5p) 0.000069174 - 2.322963397
267 C11 Ryd(3d) 0.002101231 - 2.701127001
268 C11 Ryd(4d) 0.000187433 - 2.969126388
269 C11 Ryd(3d) 0.000162686 - 2.065405557
270 C11 Ryd(4d) 0.000037164 - 2.119319242
271 C11 Ryd(3d) 0.001227924 - 2.225369043
272 C11 Ryd(4d) 0.000138558 - 2.226256303
273 C11 Ryd(3d) 0.001231529 - 2.730450420
274 C11 Ryd(4d) 0.000481781 - 2.929855560
275 C11 Ryd(3d) 0.000671401 - 2.474048210
276 C11 Ryd(4d) 0.000162272 - 2.635736484
277 H12 Val(1S) 0.870177575 - -0.027839902
278 H12 Ryd(2S) 0.002501891 - 0.498351439
279 H12 Ryd(3S) 0.000154780 - 2.202885171
280 H12 Ryd(2p) 0.000383658 - 2.878271090
281 H12 Ryd(2p) 0.000070175 - 2.523847512
282 H12 Ryd(2p) 0.000097217 - 1.854238398
283 O13 Cor(1S) 1.999749952 - -18.889837257
284 O13 Val(2S) 1.705689974 - -0.915767329
285 O13 Ryd(3S) 0.001778216 - 1.418014302
286 O13 Ryd(4S) 0.000307284 - 1.559210760
287 O13 Ryd(5S) 0.000000500 - 49.496071715
288 O13 Val(2p) 1.848641933 - -0.292396204
289 O13 Ryd(3p) 0.003659943 - 0.789360937
290 O13 Ryd(4p) 0.000165524 - 1.490584367
291 O13 Ryd(5p) 0.000018493 - 4.996054026
292 O13 Val(2p) 1.584955376 - -0.323829385
293 O13 Ryd(3p) 0.000640215 - 0.700110125
294 O13 Ryd(4p) 0.000150240 - 1.376430768
295 O13 Ryd(5p) 0.000073902 - 5.102325534
296 O13 Val(2p) 1.432846701 - -0.278637678
297 O13 Ryd(3p) 0.002076592 - 0.455146307
298 O13 Ryd(4p) 0.000094730 - 1.120545633
299 O13 Ryd(5p) 0.000022754 - 4.810251748
300 O13 Ryd(3d) 0.004727538 - 1.895507863
301 O13 Ryd(4d) 0.000074153 - 7.068924557
302 O13 Ryd(3d) 0.000106614 - 1.548617256
303 O13 Ryd(4d) 0.000006003 - 6.744324730
304 O13 Ryd(3d) 0.004336109 - 1.771415689
305 O13 Ryd(4d) 0.000017558 - 6.945558826
306 O13 Ryd(3d) 0.005362185 - 2.091879483
307 O13 Ryd(4d) 0.000022094 - 7.065551624
308 O13 Ryd(3d) 0.002072447 - 1.790688971
309 O13 Ryd(4d) 0.000009080 - 6.904154405
310 H14 Val(1S) 0.789999603 - 0.032557268
311 H14 Ryd(2S) 0.000943563 - 1.373588145
312 H14 Ryd(3S) 0.000155732 - 1.635212353
313 H14 Ryd(2p) 0.000405993 - 2.903841347
314 H14 Ryd(2p) 0.000061568 - 2.618175919
315 H14 Ryd(2p) 0.000201748 - 1.934899605
316 H15 Val(1S) 0.788733602 - 0.037927237
317 H15 Ryd(2S) 0.000635019 - 1.087274238
318 H15 Ryd(3S) 0.000157910 - 1.981687516
319 H15 Ryd(2p) 0.000069881 - 2.589582861
320 H15 Ryd(2p) 0.000371264 - 2.883575343
321 H15 Ryd(2p) 0.000221454 - 1.914453578
322 H16 Val(1S) 0.784735588 - 0.029762420
323 H16 Ryd(2S) 0.000753971 - 1.144853408
324 H16 Ryd(3S) 0.000152039 - 1.831505581
325 H16 Ryd(2p) 0.000219870 - 2.761623679
326 H16 Ryd(2p) 0.000243370 - 2.793121341
327 H16 Ryd(2p) 0.000236626 - 1.940611241
328 H17 Val(1S) 0.828278033 - -0.009600306
329 H17 Ryd(2S) 0.001479084 - 0.536229401
330 H17 Ryd(3S) 0.000155068 - 2.284682066
331 H17 Ryd(2p) 0.000148261 - 1.892389638
332 H17 Ryd(2p) 0.000203637 - 2.196898127
333 H17 Ryd(2p) 0.000416722 - 2.457502608
334 H18 Val(1S) 0.804652003 - 0.009359323
335 H18 Ryd(2S) 0.000352409 - 0.497256904
336 H18 Ryd(3S) 0.000123565 - 2.231011163
337 H18 Ryd(2p) 0.000335623 - 2.640610023
338 H18 Ryd(2p) 0.000247988 - 2.068175296
339 H18 Ryd(2p) 0.000122568 - 1.808836767
340 H19 Val(1S) 0.828278033 - -0.009600306
341 H19 Ryd(2S) 0.001479084 - 0.536229401
342 H19 Ryd(3S) 0.000155068 - 2.284682066
343 H19 Ryd(2p) 0.000148261 - 1.892389638
344 H19 Ryd(2p) 0.000203637 - 2.196898127
345 H19 Ryd(2p) 0.000416722 - 2.457502608

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(21.87%)p3.57(77.99%)d0.01(0.14%) 0.632079628 - -0.080734065
2 BD(1)O2(C1) 2s(28.43%)p2.51(71.34%)d0.01(0.23%) 1.369316620 - -0.478491645
3 BD(1)C1(H17) 1s(26.28%)p2.80(73.66%)d0.00(0.06%) 1.184447370 - -0.174496844
4 BD(1)H17(C1) 17s(99.95%)p0.00(0.05%) 0.828702464 - -0.007030713
5 BD(1)C1(H18) 1s(25.72%)p2.89(74.22%)d0.00(0.06%) 1.195567903 - -0.165464611
6 BD(1)H18(C1) 18s(99.95%)p0.00(0.05%) 0.805106754 - 0.010842463
7 BD(1)C1(H19) 1s(26.28%)p2.80(73.66%)d0.00(0.06%) 1.184447370 - -0.174496844
8 BD(1)H19(C1) 19s(99.95%)p0.00(0.05%) 0.828702464 - -0.007030713
9 BD(1)O2(C3) 2s(33.35%)p1.99(66.44%)d0.01(0.21%) 1.345786627 - -0.495271791
10 BD(1)C3(O2) 3s(25.13%)p2.98(74.76%)d0.00(0.12%) 0.670875858 - -0.064810602
11 BD(1)C3(C4) 3s(39.64%)p1.52(60.30%)d0.00(0.06%) 1.014139546 - -0.095705550
12 BD(1)C4(C3) 4s(34.67%)p1.88(65.20%)d0.00(0.13%) 0.989278451 - -0.082848508
13 BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.018351516 - -0.135542911
14 BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.033548276 - -0.133113252
15 BD(1)C3(C8) 3s(34.97%)p1.86(64.96%)d0.00(0.07%) 1.001126258 - -0.096844688
16 BD(1)C8(C3) 8s(35.70%)p1.80(64.24%)d0.00(0.06%) 1.004573673 - -0.102173626
17 BD(1)C4(C5) 4s(36.59%)p1.73(63.31%)d0.00(0.10%) 1.007210873 - -0.084643815
18 BD(1)C5(C4) 5s(34.75%)p1.87(65.13%)d0.00(0.12%) 0.981993887 - -0.075281465
19 BD(1)C4(H16) 4s(28.60%)p2.49(71.35%)d0.00(0.05%) 1.203558808 - -0.149608091
20 BD(1)H16(C4) 16s(99.96%)p0.00(0.04%) 0.785092515 - 0.032341462
21 BD(1)C5(C6) 5s(36.37%)p1.75(63.52%)d0.00(0.11%) 0.992125077 - -0.065808864
22 BD(1)C6(C5) 6s(36.81%)p1.71(63.08%)d0.00(0.11%) 1.000473034 - -0.069847035
23 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.035993546 - -0.122480596
24 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996407190 - -0.124424806
25 BD(1)C5(H15) 5s(28.78%)p2.47(71.18%)d0.00(0.04%) 1.203761962 - -0.142792134
26 BD(1)H15(C5) 15s(99.96%)p0.00(0.04%) 0.789081432 - 0.040059474
27 BD(1)C6(C7) 6s(34.29%)p1.91(65.59%)d0.00(0.12%) 0.960574042 - -0.066350665
28 BD(1)C7(C6) 7s(35.60%)p1.81(64.33%)d0.00(0.07%) 1.030672782 - -0.097507894
29 BD(1)C6(H14) 6s(28.77%)p2.47(71.19%)d0.00(0.04%) 1.202286958 - -0.146384552
30 BD(1)H14(C6) 14s(99.95%)p0.00(0.05%) 0.790378873 - 0.035308541
31 BD(1)C7(C8) 7s(33.20%)p2.01(66.71%)d0.00(0.09%) 1.013891502 - -0.099564071
32 BD(1)C8(C7) 8s(38.15%)p1.62(61.80%)d0.00(0.05%) 0.991118843 - -0.086509241
33 BD(2)C7(C8) 7s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.118860063 - -0.133310054
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.932414076 - -0.133139653
35 BD(1)C7(C11) 7s(31.05%)p2.22(68.88%)d0.00(0.07%) 1.064787773 - -0.139002950
36 BD(1)C11(C7) 11s(38.75%)p1.58(61.17%)d0.00(0.08%) 0.963791971 - -0.101663320
37 BD(1)C8(O9) 8s(25.85%)p2.86(74.04%)d0.00(0.11%) 0.688661194 - -0.074989945
38 BD(1)O9(C8) 9s(33.85%)p1.95(65.85%)d0.01(0.29%) 1.320248162 - -0.490588575
39 BD(1)O9(H10) 9s(23.79%)p3.19(75.81%)d0.02(0.39%) 1.547490787 - -0.475527237
40 BD(1)H10(O9) 10s(99.92%)p0.00(0.08%) 0.489379202 - 0.127989411
41 BD(1)C11(H12) 11s(30.24%)p2.30(69.67%)d0.00(0.09%) 1.174314069 - -0.180789156
42 BD(1)H12(C11) 12s(99.96%)p0.00(0.04%) 0.870444589 - -0.022779645
43 BD(1)C11(O13) 11s(31.28%)p2.19(68.59%)d0.00(0.13%) 0.693046422 - -0.012031189
44 BD(1)O13(C11) 13s(40.29%)p1.47(59.25%)d0.01(0.46%) 1.307249462 - -0.508855126
45 BD(2)C11(O13) 11s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.725173100 - -0.138003000
46 BD(2)O13(C11) 13s(0.00%)p1.00(99.69%)d0.00(0.31%) 1.437276286 - -0.280560297
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999246835 - -10.111341820
48 CR(1)O2 s(100.00%) 1.999703568 - -18.966452606
49 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998742103 - -10.115689040
50 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999082087 - -10.049860196
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999168254 - -10.039703822
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999100010 - -10.043353300
53 CR(1)C7 s(100.00%) 1.998928503 - -10.051887248
54 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998753188 - -10.124737889
55 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999732092 - -18.931638913
56 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999324425 - -10.147184092
57 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999749170 - -18.890456858
58 LP(1)O2 s(38.20%)p1.61(61.67%)d0.00(0.14%) 1.962868315 - -0.556043280
59 LP(2)O2 s(0.00%)p1.00(99.84%)d0.00(0.16%) 1.838329378 - -0.324824797
60 LP(1)O9 s(42.29%)p1.36(57.57%)d0.00(0.14%) 1.976254506 - -0.594949239
61 LP(2)O9 s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.808802455 - -0.322305044
62 LP(1)O13 s(57.66%)p0.73(42.25%)d0.00(0.09%) 1.978202861 - -0.708953464
63 LP(2)O13 s(2.09%)p46.81(97.69%)d0.11(0.23%) 1.868492776 - -0.313443536
64 RY*(1)C1 s(22.64%)p2.25(51.02%)d1.16(26.33%) 0.002677756 - 1.136340761
65 RY*(2)C1 s(0.00%)p1.00(27.27%)d2.67(72.73%) 0.001926362 - 1.593849155
66 RY*(3)C1 s(1.88%)p47.68(89.85%)d4.39(8.27%) 0.001554473 - 0.846676332
67 RY*(4)C1 s(6.87%)p8.21(56.46%)d5.33(36.66%) 0.000384187 - 1.822355506
68 RY*(5)C1 s(0.00%)p1.00(88.24%)d0.13(11.76%) 0.000296322 - 0.644557403
69 RY*(6)C1 s(11.06%)p3.06(33.78%)d4.99(55.17%) 0.000131901 - 1.559293766
70 RY*(7)C1 s(7.27%)p9.03(65.66%)d3.72(27.07%) 0.000027718 - 2.132427676
71 RY*(8)C1 s(74.02%)p0.10(7.50%)d0.25(18.48%) 0.000026917 - 1.241307801
72 RY*(9)C1 s(20.18%)p3.95(79.71%)d0.01(0.11%) 0.000003498 - 1.753193404
73 RY*(10)C1 s(0.00%)p1.00(49.41%)d1.02(50.59%) 0.000007271 - 1.311064888
74 RY*(11)C1 s(0.63%)p99.99(96.38%)d4.74(2.99%) 0.000004115 - 1.987274187
75 RY*(12)C1 s(0.00%)p1.00(99.19%)d0.01(0.81%) 0.000002364 - 2.832058425
76 RY*(13)C1 s(24.64%)p1.08(26.72%)d1.97(48.64%) 0.000001125 - 1.713861248
77 RY*(14)C1 s(8.59%)p0.21(1.83%)d10.43(89.58%) 0.000002458 - 2.852532988
78 RY*(15)C1 s(95.53%)p0.04(4.07%)d0.00(0.40%) 0.000000211 - 22.381251344
79 RY*(16)C1 s(0.00%)p1.00(9.06%)d10.04(90.94%) 0.000008743 - 2.704046866
80 RY*(17)C1 s(0.00%)p1.00(26.72%)d2.74(73.28%) 0.000000276 - 2.121486277
81 RY*(18)C1 s(0.00%)p1.00(0.19%)d99.99(99.81%) 0.000000540 - 2.363127287
82 RY*(19)C1 s(10.93%)p6.66(72.79%)d1.49(16.28%) 0.000007924 - 1.250086301
83 RY*(20)C1 s(6.48%)p1.43(9.27%)d13.01(84.25%) 0.000004781 - 3.056810636
84 RY*(21)C1 s(6.03%)p0.43(2.61%)d15.16(91.37%) 0.000002224 - 2.548225154
85 RY*(22)C1 s(3.10%)p0.89(2.75%)d30.34(94.15%) 0.000002216 - 2.783345175
86 RY*(1)O2 s(0.00%)p1.00(98.43%)d0.02(1.57%) 0.004053481 - 0.783708392
87 RY*(2)O2 s(15.40%)p5.33(82.15%)d0.16(2.44%) 0.003956439 - 0.818254194
88 RY*(3)O2 s(0.87%)p96.99(84.20%)d17.21(14.94%) 0.001257851 - 1.434077537
89 RY*(4)O2 s(25.44%)p2.70(68.75%)d0.23(5.81%) 0.000878967 - 1.173331363
90 RY*(5)O2 s(0.39%)p99.99(76.36%)d60.25(23.25%) 0.000300803 - 1.665348518
91 RY*(6)O2 s(0.00%)p1.00(83.10%)d0.20(16.90%) 0.000216162 - 0.912265393
92 RY*(7)O2 s(28.35%)p0.97(27.58%)d1.55(44.07%) 0.000164233 - 1.814229346
93 RY*(8)O2 s(0.00%)p1.00(0.37%)d99.99(99.63%) 0.000123173 - 5.264080127
94 RY*(9)O2 s(14.60%)p2.22(32.44%)d3.63(52.96%) 0.000092040 - 2.301300241
95 RY*(10)O2 s(22.29%)p1.53(34.19%)d1.95(43.52%) 0.000046020 - 2.144387487
96 RY*(11)O2 s(1.30%)p31.49(40.83%)d44.63(57.87%) 0.000054671 - 2.752233162
97 RY*(12)O2 s(46.19%)p0.51(23.46%)d0.66(30.35%) 0.000032843 - 2.528185534
98 RY*(13)O2 s(4.13%)p22.86(94.32%)d0.38(1.55%) 0.000009481 - 4.751913979
99 RY*(14)O2 s(3.45%)p1.10(3.80%)d26.91(92.75%) 0.000009404 - 6.605983101
100 RY*(15)O2 s(0.00%)p1.00(18.08%)d4.53(81.92%) 0.000016789 - 1.892399458
101 RY*(16)O2 s(99.80%)p0.00(0.10%)d0.00(0.10%) 0.000000068 - 49.360596160
102 RY*(17)O2 s(0.00%)p1.00(98.15%)d0.02(1.85%) 0.000000100 - 4.868538519
103 RY*(18)O2 s(0.00%)p1.00(0.91%)d99.99(99.09%) 0.000000020 - 6.677602696
104 RY*(19)O2 s(33.52%)p0.86(28.68%)d1.13(37.80%) 0.000008041 - 2.684158195
105 RY*(20)O2 s(3.41%)p0.91(3.10%)d27.44(93.49%) 0.000001042 - 6.344423130
106 RY*(21)O2 s(0.00%)p1.00(1.13%)d87.88(98.87%) 0.000001814 - 2.887197453
107 RY*(22)O2 s(0.89%)p0.65(0.57%)d99.99(98.54%) 0.000000398 - 6.714345570
108 RY*(1)C3 s(0.30%)p99.99(97.08%)d8.86(2.62%) 0.006772867 - 1.448503646
109 RY*(2)C3 s(0.33%)p99.99(89.23%)d32.12(10.44%) 0.003659649 - 1.522231906
110 RY*(3)C3 s(0.00%)p1.00(7.86%)d11.72(92.14%) 0.001726719 - 1.837708320
111 RY*(4)C3 s(33.41%)p0.03(1.05%)d1.96(65.54%) 0.001389707 - 1.597004797
112 RY*(5)C3 s(0.00%)p1.00(79.76%)d0.25(20.24%) 0.000813983 - 0.935597724
113 RY*(6)C3 s(1.40%)p2.70(3.78%)d67.77(94.82%) 0.000632803 - 2.724602797
114 RY*(7)C3 s(58.29%)p0.19(11.33%)d0.52(30.38%) 0.000427162 - 2.156578773
115 RY*(8)C3 s(1.63%)p18.03(29.37%)d42.37(69.01%) 0.000376383 - 3.312319959
116 RY*(9)C3 s(0.00%)p1.00(27.31%)d2.66(72.69%) 0.000352377 - 2.099185128
117 RY*(10)C3 s(2.91%)p17.66(51.37%)d15.71(45.72%) 0.000223152 - 2.105761937
118 RY*(11)C3 s(0.00%)p1.00(22.38%)d3.47(77.62%) 0.000114817 - 1.824967055
119 RY*(12)C3 s(12.01%)p3.66(43.94%)d3.67(44.05%) 0.000109753 - 2.836864747
120 RY*(13)C3 s(0.00%)p1.00(34.02%)d1.94(65.98%) 0.000065295 - 1.392255049
121 RY*(14)C3 s(10.82%)p1.64(17.76%)d6.60(71.42%) 0.000068215 - 3.174049634
122 RY*(15)C3 s(34.84%)p0.88(30.51%)d0.99(34.65%) 0.000050757 - 4.139351319
123 RY*(16)C3 s(20.94%)p2.79(58.52%)d0.98(20.54%) 0.000038179 - 5.766413877
124 RY*(17)C3 s(74.89%)p0.27(20.40%)d0.06(4.71%) 0.000010508 - 12.015054505
125 RY*(18)C3 s(15.50%)p5.20(80.57%)d0.25(3.92%) 0.000011894 - 2.128575628
126 RY*(19)C3 s(27.87%)p2.11(58.90%)d0.47(13.23%) 0.000010675 - 3.293882596
127 RY*(20)C3 s(0.00%)p1.00(99.50%)d0.01(0.50%) 0.000000019 - 2.795270076
128 RY*(21)C3 s(0.00%)p1.00(29.22%)d2.42(70.78%) 0.000001683 - 2.064510351
129 RY*(22)C3 s(5.12%)p1.20(6.17%)d17.31(88.70%) 0.000006210 - 3.190572667
130 RY*(1)C4 s(0.13%)p99.99(87.58%)d92.56(12.29%) 0.004888517 - 1.340383233
131 RY*(2)C4 s(0.46%)p99.99(98.19%)d2.94(1.35%) 0.001682493 - 1.534837893
132 RY*(3)C4 s(0.00%)p1.00(89.69%)d0.11(10.31%) 0.001453928 - 0.517811866
133 RY*(4)C4 s(43.99%)p0.12(5.49%)d1.15(50.52%) 0.000874717 - 2.033191490
134 RY*(5)C4 s(13.67%)p4.63(63.30%)d1.68(23.03%) 0.000493244 - 1.166835018
135 RY*(6)C4 s(0.00%)p1.00(8.31%)d11.03(91.69%) 0.000481274 - 2.033900313
136 RY*(7)C4 s(32.74%)p0.22(7.05%)d1.84(60.21%) 0.000279571 - 1.727294277
137 RY*(8)C4 s(0.00%)p1.00(33.12%)d2.02(66.88%) 0.000239833 - 0.811387437
138 RY*(9)C4 s(28.71%)p1.95(56.05%)d0.53(15.24%) 0.000177975 - 1.018032533
139 RY*(10)C4 s(8.17%)p1.04(8.48%)d10.21(83.35%) 0.000102128 - 2.854545686
140 RY*(11)C4 s(13.62%)p2.49(33.92%)d3.85(52.46%) 0.000072175 - 2.719834905
141 RY*(12)C4 s(6.95%)p11.13(77.35%)d2.26(15.70%) 0.000052006 - 4.211524323
142 RY*(13)C4 s(8.28%)p7.13(59.01%)d3.95(32.72%) 0.000011217 - 2.899080836
143 RY*(14)C4 s(4.32%)p5.06(21.87%)d17.08(73.80%) 0.000017937 - 3.692556919
144 RY*(15)C4 s(6.77%)p8.89(60.19%)d4.88(33.04%) 0.000009991 - 2.081856830
145 RY*(16)C4 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000009911 - 2.580837950
146 RY*(17)C4 s(0.00%)p1.00(65.80%)d0.52(34.20%) 0.000002043 - 0.848895621
147 RY*(18)C4 s(0.00%)p1.00(4.36%)d21.92(95.64%) 0.000005715 - 2.783782249
148 RY*(19)C4 s(46.60%)p0.15(7.06%)d0.99(46.33%) 0.000010088 - 2.126586642
149 RY*(20)C4 s(0.00%)p1.00(98.71%)d0.01(1.29%) 0.000002151 - 2.831051733
150 RY*(21)C4 s(85.44%)p0.11(9.57%)d0.06(4.99%) 0.000004940 - 18.023860540
151 RY*(22)C4 s(0.29%)p17.13(5.03%)d99.99(94.67%) 0.000002941 - 3.533376767
152 RY*(1)C5 s(0.17%)p99.99(89.80%)d58.75(10.03%) 0.006285261 - 1.241819770
153 RY*(2)C5 s(0.00%)p1.00(99.66%)d0.00(0.34%) 0.002360077 - 1.228991902
154 RY*(3)C5 s(0.00%)p1.00(79.39%)d0.26(20.61%) 0.001153137 - 0.497750449
155 RY*(4)C5 s(36.65%)p0.63(22.99%)d1.10(40.36%) 0.000570597 - 1.939344437
156 RY*(5)C5 s(35.60%)p0.65(23.10%)d1.16(41.30%) 0.000465418 - 2.087547256
157 RY*(6)C5 s(0.00%)p1.00(3.33%)d28.99(96.67%) 0.000384835 - 3.096101181
158 RY*(7)C5 s(31.48%)p0.18(5.58%)d2.00(62.94%) 0.000277585 - 1.725137896
159 RY*(8)C5 s(6.50%)p1.57(10.19%)d12.82(83.31%) 0.000119252 - 1.610969388
160 RY*(9)C5 s(48.74%)p0.16(8.04%)d0.89(43.22%) 0.000073855 - 1.876374161
161 RY*(10)C5 s(11.49%)p6.92(79.55%)d0.78(8.97%) 0.000038939 - 3.700705716
162 RY*(11)C5 s(1.05%)p21.54(22.53%)d73.08(76.43%) 0.000042767 - 2.900496573
163 RY*(12)C5 s(5.11%)p14.44(73.81%)d4.12(21.08%) 0.000028228 - 2.519192346
164 RY*(13)C5 s(2.00%)p28.21(56.29%)d20.90(41.71%) 0.000025260 - 2.187062103
165 RY*(14)C5 s(0.00%)p1.00(13.79%)d6.25(86.21%) 0.000030184 - 1.158419131
166 RY*(15)C5 s(0.00%)p1.00(98.66%)d0.01(1.34%) 0.000001107 - 0.371317766
167 RY*(16)C5 s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.000003821 - 2.778360939
168 RY*(17)C5 s(0.00%)p1.00(4.87%)d19.54(95.13%) 0.000002977 - 1.343033864
169 RY*(18)C5 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000001042 - 3.070455247
170 RY*(19)C5 s(80.99%)p0.20(16.03%)d0.04(2.98%) 0.000001785 - 17.252843705
171 RY*(20)C5 s(27.53%)p0.46(12.59%)d2.18(59.88%) 0.000005276 - 2.724092672
172 RY*(21)C5 s(11.11%)p7.06(78.38%)d0.95(10.51%) 0.000002973 - 3.350244025
173 RY*(22)C5 s(1.68%)p0.97(1.62%)d57.47(96.69%) 0.000000670 - 3.426030007
174 RY*(1)C6 s(0.10%)p99.99(91.91%)d81.78(7.99%) 0.006258708 - 1.388264411
175 RY*(2)C6 s(1.20%)p79.36(95.37%)d2.85(3.43%) 0.002503286 - 1.007772224
176 RY*(3)C6 s(0.00%)p1.00(77.80%)d0.29(22.20%) 0.001122916 - 0.517135225
177 RY*(4)C6 s(62.41%)p0.23(14.05%)d0.38(23.53%) 0.000772691 - 1.906358112
178 RY*(5)C6 s(2.09%)p17.45(36.44%)d29.45(61.48%) 0.000544404 - 2.059005718
179 RY*(6)C6 s(0.00%)p1.00(3.39%)d28.52(96.61%) 0.000497206 - 2.413633059
180 RY*(7)C6 s(11.52%)p2.40(27.60%)d5.29(60.88%) 0.000198757 - 2.477853780
181 RY*(8)C6 s(14.35%)p1.18(16.99%)d4.78(68.66%) 0.000169635 - 2.228455332
182 RY*(9)C6 s(0.00%)p1.00(24.70%)d3.05(75.30%) 0.000145845 - 1.100336387
183 RY*(10)C6 s(18.66%)p2.40(44.83%)d1.96(36.52%) 0.000095243 - 2.587088363
184 RY*(11)C6 s(4.10%)p17.58(72.00%)d5.83(23.90%) 0.000067521 - 1.947039650
185 RY*(12)C6 s(38.81%)p0.66(25.65%)d0.92(35.54%) 0.000036284 - 1.991627841
186 RY*(13)C6 s(24.01%)p1.16(27.87%)d2.00(48.13%) 0.000042641 - 2.372292656
187 RY*(14)C6 s(0.00%)p1.00(16.55%)d5.04(83.45%) 0.000024036 - 1.412608910
188 RY*(15)C6 s(13.32%)p6.42(85.50%)d0.09(1.18%) 0.000015111 - 3.172630070
189 RY*(16)C6 s(0.00%)p1.00(2.15%)d45.43(97.85%) 0.000000009 - 3.302026932
190 RY*(17)C6 s(9.28%)p2.47(22.90%)d7.31(67.82%) 0.000006866 - 2.911010266
191 RY*(18)C6 s(0.00%)p1.00(97.22%)d0.03(2.78%) 0.000000083 - 2.836223485
192 RY*(19)C6 s(84.85%)p0.13(10.71%)d0.05(4.44%) 0.000001857 - 18.226022436
193 RY*(20)C6 s(14.74%)p1.69(24.93%)d4.09(60.33%) 0.000009343 - 2.810303740
194 RY*(21)C6 s(0.00%)p1.00(78.22%)d0.28(21.78%) 0.000001011 - 0.803841644
195 RY*(22)C6 s(0.69%)p4.89(3.39%)d99.99(95.92%) 0.000002350 - 3.361914299
196 RY*(1)C7 s(0.10%)p99.99(90.91%)d91.26(8.99%) 0.006163130 - 1.520379122
197 RY*(2)C7 s(0.35%)p99.99(88.94%)d30.26(10.70%) 0.004115212 - 1.511382922
198 RY*(3)C7 s(0.00%)p1.00(76.38%)d0.31(23.62%) 0.001153887 - 1.055883365
199 RY*(4)C7 s(60.12%)p0.07(4.24%)d0.59(35.64%) 0.000998616 - 1.641263104
200 RY*(5)C7 s(24.40%)p0.34(8.23%)d2.76(67.37%) 0.000597196 - 2.327693904
201 RY*(6)C7 s(0.00%)p1.00(13.43%)d6.45(86.57%) 0.000424361 - 1.191746617
202 RY*(7)C7 s(3.53%)p10.34(36.51%)d16.98(59.96%) 0.000386320 - 3.149250013
203 RY*(8)C7 s(0.00%)p1.00(13.90%)d6.19(86.10%) 0.000360791 - 1.411581122
204 RY*(9)C7 s(8.87%)p2.53(22.42%)d7.74(68.70%) 0.000161202 - 2.619424880
205 RY*(10)C7 s(0.00%)p1.00(2.13%)d45.86(97.87%) 0.000114752 - 3.406188359
206 RY*(11)C7 s(37.09%)p1.34(49.54%)d0.36(13.38%) 0.000100965 - 2.853056409
207 RY*(12)C7 s(3.05%)p5.46(16.67%)d26.30(80.27%) 0.000082899 - 2.380067523
208 RY*(13)C7 s(1.55%)p11.23(17.35%)d52.48(81.11%) 0.000069315 - 3.783820889
209 RY*(14)C7 s(11.01%)p5.11(56.30%)d2.97(32.69%) 0.000047451 - 3.720313561
210 RY*(15)C7 s(0.00%)p1.00(13.62%)d6.34(86.38%) 0.000027357 - 2.195937007
211 RY*(16)C7 s(3.89%)p20.56(79.88%)d4.18(16.23%) 0.000028211 - 3.042823331
212 RY*(17)C7 s(1.27%)p68.21(86.39%)d9.75(12.35%) 0.000016460 - 1.097609854
213 RY*(18)C7 s(0.00%)p1.00(81.71%)d0.22(18.29%) 0.000006250 - 0.839582657
214 RY*(19)C7 s(88.29%)p0.07(6.33%)d0.06(5.39%) 0.000010115 - 17.641001424
215 RY*(20)C7 s(40.03%)p0.68(27.20%)d0.82(32.78%) 0.000015287 - 2.432105043
216 RY*(21)C7 s(0.00%)p1.00(98.84%)d0.01(1.16%) 0.000000760 - 2.817661939
217 RY*(22)C7 s(16.60%)p0.55(9.18%)d4.47(74.22%) 0.000003316 - 3.063624226
218 RY*(1)C8 s(1.92%)p49.97(96.08%)d1.04(2.00%) 0.007989048 - 1.280936348
219 RY*(2)C8 s(0.22%)p99.99(93.01%)d30.34(6.76%) 0.003334750 - 1.721101254
220 RY*(3)C8 s(0.00%)p1.00(15.97%)d5.26(84.03%) 0.001749457 - 1.817646180
221 RY*(4)C8 s(21.53%)p0.64(13.73%)d3.01(64.73%) 0.001436706 - 1.793229651
222 RY*(5)C8 s(50.72%)p0.40(20.11%)d0.57(29.17%) 0.000710238 - 2.162562375
223 RY*(6)C8 s(7.76%)p2.41(18.69%)d9.48(73.55%) 0.000600650 - 2.582499395
224 RY*(7)C8 s(0.00%)p1.00(14.80%)d5.76(85.20%) 0.000555991 - 2.184461563
225 RY*(8)C8 s(14.81%)p0.25(3.66%)d5.51(81.53%) 0.000391852 - 2.895611141
226 RY*(9)C8 s(0.59%)p36.98(21.79%)d99.99(77.63%) 0.000365810 - 3.032209553
227 RY*(10)C8 s(0.00%)p1.00(73.30%)d0.36(26.70%) 0.000178768 - 1.179582949
228 RY*(11)C8 s(5.33%)p9.29(49.49%)d8.49(45.18%) 0.000096012 - 2.089926478
229 RY*(12)C8 s(0.00%)p1.00(2.56%)d38.13(97.44%) 0.000103339 - 2.158733170
230 RY*(13)C8 s(5.02%)p13.67(68.59%)d5.26(26.40%) 0.000087746 - 2.730519709
231 RY*(14)C8 s(41.86%)p0.61(25.57%)d0.78(32.58%) 0.000049011 - 2.591485383
232 RY*(15)C8 s(29.15%)p1.84(53.69%)d0.59(17.16%) 0.000039831 - 7.092561429
233 RY*(16)C8 s(0.00%)p1.00(68.63%)d0.46(31.37%) 0.000034792 - 1.124204203
234 RY*(17)C8 s(5.09%)p11.64(59.25%)d7.01(35.66%) 0.000022206 - 2.310040984
235 RY*(18)C8 s(36.18%)p1.38(49.83%)d0.39(14.00%) 0.000023176 - 2.296106234
236 RY*(19)C8 s(0.00%)p1.00(25.38%)d2.94(74.62%) 0.000005382 - 1.556378230
237 RY*(20)C8 s(0.00%)p1.00(99.42%)d0.01(0.58%) 0.000002867 - 2.822007094
238 RY*(21)C8 s(70.99%)p0.35(25.05%)d0.06(3.96%) 0.000005267 - 13.553271799
239 RY*(22)C8 s(9.13%)p0.15(1.40%)d9.80(89.47%) 0.000004102 - 3.265709934
240 RY*(1)O9 s(0.00%)p1.00(97.25%)d0.03(2.75%) 0.003019950 - 0.589611193
241 RY*(2)O9 s(6.35%)p14.31(90.85%)d0.44(2.81%) 0.001954646 - 1.150631961
242 RY*(3)O9 s(44.66%)p1.05(46.90%)d0.19(8.44%) 0.000496973 - 1.059281620
243 RY*(4)O9 s(4.91%)p8.75(42.95%)d10.62(52.15%) 0.000218920 - 1.515489376
244 RY*(5)O9 s(32.04%)p1.10(35.19%)d1.02(32.77%) 0.000177371 - 2.242400545
245 RY*(6)O9 s(0.00%)p1.00(26.56%)d2.77(73.44%) 0.000120549 - 1.417228526
246 RY*(7)O9 s(7.24%)p7.15(51.78%)d5.66(40.98%) 0.000113887 - 2.195363253
247 RY*(8)O9 s(14.89%)p1.75(26.13%)d3.96(58.99%) 0.000062515 - 2.092702559
248 RY*(9)O9 s(3.57%)p9.24(33.00%)d17.75(63.42%) 0.000060144 - 2.725430592
249 RY*(10)O9 s(0.00%)p1.00(70.09%)d0.43(29.91%) 0.000021183 - 1.527929458
250 RY*(11)O9 s(22.67%)p3.19(72.34%)d0.22(5.00%) 0.000026943 - 3.039356563
251 RY*(12)O9 s(6.52%)p8.28(53.92%)d6.07(39.56%) 0.000013641 - 1.446406147
252 RY*(13)O9 s(99.76%)p0.00(0.21%)d0.00(0.03%) 0.000000030 - 49.599742057
253 RY*(14)O9 s(0.71%)p18.23(12.98%)d99.99(86.30%) 0.000005697 - 6.084606270
254 RY*(15)O9 s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.000000066 - 4.894746856
255 RY*(16)O9 s(0.00%)p1.00(0.45%)d99.99(99.55%) 0.000000086 - 6.602030504
256 RY*(17)O9 s(0.00%)p1.00(1.89%)d51.89(98.11%) 0.000002252 - 1.766358720
257 RY*(18)O9 s(0.00%)p1.00(4.23%)d22.65(95.77%) 0.000003077 - 6.581377752
258 RY*(19)O9 s(2.76%)p34.57(95.33%)d0.70(1.92%) 0.000006007 - 5.141219120
259 RY*(20)O9 s(0.03%)p47.40(1.37%)d99.99(98.60%) 0.000000403 - 6.655572253
260 RY*(21)O9 s(53.91%)p0.66(35.52%)d0.20(10.57%) 0.000008231 - 3.005977536
261 RY*(22)O9 s(0.06%)p38.20(2.30%)d99.99(97.64%) 0.000000380 - 6.715042841
262 RY*(1)H10 s(95.18%)p0.05(4.82%) 0.003147413 - 1.948100783
263 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000552164 - 1.966601901
264 RY*(3)H10 s(6.32%)p14.83(93.68%) 0.000335807 - 2.327962611
265 RY*(4)H10 s(51.39%)p0.95(48.61%) 0.000207307 - 2.671911607
266 RY*(5)H10 s(47.19%)p1.12(52.81%) 0.000037177 - 1.855169665
267 RY*(1)C11 s(16.39%)p5.09(83.45%)d0.01(0.16%) 0.010949108 - 1.179005256
268 RY*(2)C11 s(45.13%)p0.47(21.39%)d0.74(33.48%) 0.004131744 - 1.574740457
269 RY*(3)C11 s(3.32%)p22.81(75.79%)d6.29(20.89%) 0.002025753 - 1.280530181
270 RY*(4)C11 s(0.00%)p1.00(4.18%)d22.91(95.82%) 0.001362867 - 1.805658994
271 RY*(5)C11 s(23.61%)p1.52(36.00%)d1.71(40.39%) 0.000513422 - 2.472761688
272 RY*(6)C11 s(4.38%)p2.36(10.34%)d19.46(85.28%) 0.000346563 - 1.889617600
273 RY*(7)C11 s(3.62%)p5.38(19.47%)d21.25(76.91%) 0.000234096 - 2.173073407
274 RY*(8)C11 s(0.00%)p1.00(74.31%)d0.35(25.69%) 0.000182242 - 1.046399669
275 RY*(9)C11 s(0.00%)p1.00(17.09%)d4.85(82.91%) 0.000074681 - 1.181799674
276 RY*(10)C11 s(9.66%)p3.16(30.49%)d6.19(59.85%) 0.000065181 - 2.746467227
277 RY*(11)C11 s(10.22%)p4.98(50.87%)d3.81(38.91%) 0.000039196 - 1.678932561
278 RY*(12)C11 s(0.00%)p1.00(63.70%)d0.57(36.30%) 0.000031537 - 1.357713272
279 RY*(13)C11 s(2.28%)p32.17(73.42%)d10.65(24.30%) 0.000015958 - 2.103819190
280 RY*(14)C11 s(6.28%)p0.79(4.98%)d14.12(88.73%) 0.000017047 - 4.960074518
281 RY*(15)C11 s(0.00%)p1.00(0.97%)d99.99(99.03%) 0.000000095 - 3.234648587
282 RY*(16)C11 s(1.17%)p79.21(92.58%)d5.35(6.25%) 0.000007369 - 2.533360605
283 RY*(17)C11 s(0.48%)p99.99(98.96%)d1.17(0.56%) 0.000007340 - 0.768306671
284 RY*(18)C11 s(0.00%)p1.00(44.75%)d1.23(55.25%) 0.000001014 - 1.262047471
285 RY*(19)C11 s(82.35%)p0.01(1.13%)d0.20(16.52%) 0.000005313 - 1.776231675
286 RY*(20)C11 s(90.01%)p0.01(1.31%)d0.10(8.68%) 0.000002039 - 17.799834641
287 RY*(21)C11 s(0.81%)p0.48(0.39%)d99.99(98.79%) 0.000001409 - 3.565200035
288 RY*(22)C11 s(0.00%)p1.00(95.12%)d0.05(4.88%) 0.000000562 - 2.197338130
289 RY*(1)H12 s(99.92%)p0.00(0.08%) 0.002567559 - 0.500329959
290 RY*(2)H12 s(98.91%)p0.01(1.09%) 0.000156510 - 2.219236346
291 RY*(3)H12 s(0.95%)p99.99(99.05%) 0.000092983 - 2.560460213
292 RY*(4)H12 s(0.00%)p1.00(100.00%) 0.000097217 - 1.854238398
293 RY*(5)H12 s(0.25%)p99.99(99.75%) 0.000026438 - 2.818268437
294 RY*(1)O13 s(1.13%)p85.37(96.51%)d2.09(2.36%) 0.003227115 - 0.875650678
295 RY*(2)O13 s(0.00%)p1.00(98.87%)d0.01(1.13%) 0.002123428 - 0.424681316
296 RY*(3)O13 s(68.92%)p0.44(30.19%)d0.01(0.89%) 0.000790160 - 1.127410474
297 RY*(4)O13 s(26.74%)p0.67(17.88%)d2.07(55.38%) 0.000126655 - 1.707389051
298 RY*(5)O13 s(0.00%)p1.00(18.61%)d4.37(81.39%) 0.000102025 - 1.779722879
299 RY*(6)O13 s(32.96%)p1.46(48.10%)d0.57(18.93%) 0.000091120 - 1.721155322
300 RY*(7)O13 s(1.62%)p8.87(14.39%)d51.76(83.98%) 0.000077780 - 2.446665955
301 RY*(8)O13 s(15.11%)p5.08(76.75%)d0.54(8.15%) 0.000036683 - 1.813664499
302 RY*(9)O13 s(0.84%)p99.99(91.72%)d8.88(7.44%) 0.000011835 - 4.947646484
303 RY*(10)O13 s(1.67%)p50.89(85.10%)d7.91(13.23%) 0.000007372 - 1.493635047
304 RY*(11)O13 s(6.58%)p3.81(25.08%)d10.38(68.34%) 0.000015792 - 2.031868600
305 RY*(12)O13 s(1.26%)p67.49(85.24%)d10.69(13.50%) 0.000010776 - 4.753986583
306 RY*(13)O13 s(99.34%)p0.01(0.63%)d0.00(0.02%) 0.000000016 - 49.172386715
307 RY*(14)O13 s(0.07%)p35.25(2.45%)d99.99(97.48%) 0.000000180 - 6.694625433
308 RY*(15)O13 s(0.00%)p1.00(98.46%)d0.02(1.54%) 0.000000096 - 4.825367221
309 RY*(16)O13 s(0.00%)p1.00(1.12%)d88.12(98.88%) 0.000000040 - 6.579354691
310 RY*(17)O13 s(0.00%)p1.00(0.95%)d99.99(99.05%) 0.000001483 - 1.819618079
311 RY*(18)O13 s(0.00%)p1.00(1.20%)d82.49(98.80%) 0.000000052 - 6.767138689
312 RY*(19)O13 s(43.34%)p0.35(15.14%)d0.96(41.52%) 0.000008889 - 1.472739389
313 RY*(20)O13 s(0.04%)p67.82(2.75%)d99.99(97.21%) 0.000000196 - 6.804326052
314 RY*(21)O13 s(0.00%)p1.00(81.09%)d0.23(18.91%) 0.000003650 - 1.201899932
315 RY*(22)O13 s(0.33%)p27.03(8.88%)d99.99(90.79%) 0.000000213 - 6.681597959
316 RY*(1)H14 s(99.87%)p0.00(0.13%) 0.000947545 - 1.389784816
317 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000201748 - 1.934899605
318 RY*(3)H14 s(89.78%)p0.11(10.22%) 0.000170026 - 1.914492860
319 RY*(4)H14 s(6.14%)p15.28(93.86%) 0.000044406 - 2.593193086
320 RY*(5)H14 s(4.26%)p22.48(95.74%) 0.000025609 - 2.630595729
321 RY*(1)H15 s(98.46%)p0.02(1.54%) 0.000644626 - 1.176827785
322 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000221454 - 1.914453578
323 RY*(3)H15 s(94.60%)p0.06(5.40%) 0.000166270 - 2.114086528
324 RY*(4)H15 s(6.32%)p14.83(93.68%) 0.000033031 - 2.676352689
325 RY*(5)H15 s(0.67%)p99.99(99.33%) 0.000042317 - 2.572720720
326 RY*(1)H16 s(99.41%)p0.01(0.59%) 0.000759464 - 1.176097645
327 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000236626 - 1.940611241
328 RY*(3)H16 s(94.44%)p0.06(5.56%) 0.000158065 - 1.945785962
329 RY*(4)H16 s(5.46%)p17.33(94.54%) 0.000057274 - 2.760913097
330 RY*(5)H16 s(0.74%)p99.99(99.26%) 0.000037520 - 2.645728261
331 RY*(1)H17 s(97.46%)p0.03(2.54%) 0.001529908 - 0.565700598
332 RY*(2)H17 s(50.79%)p0.97(49.21%) 0.000219677 - 2.107184956
333 RY*(3)H17 s(10.14%)p8.86(89.86%) 0.000106058 - 1.906573177
334 RY*(4)H17 s(40.99%)p1.44(59.01%) 0.000085953 - 2.000550512
335 RY*(5)H17 s(0.68%)p99.99(99.32%) 0.000036745 - 2.785123003
336 RY*(1)H18 s(93.05%)p0.07(6.95%) 0.000373503 - 0.605468222
337 RY*(2)H18 s(68.24%)p0.47(31.76%) 0.000160184 - 2.077511419
338 RY*(3)H18 s(0.00%)p1.00(100.00%) 0.000122568 - 1.808836767
339 RY*(4)H18 s(34.11%)p1.93(65.89%) 0.000055793 - 2.108602981
340 RY*(5)H18 s(4.66%)p20.47(95.34%) 0.000015354 - 2.643987624
341 RY*(1)H19 s(97.46%)p0.03(2.54%) 0.001529908 - 0.565700598
342 RY*(2)H19 s(50.79%)p0.97(49.21%) 0.000219677 - 2.107184956
343 RY*(3)H19 s(10.14%)p8.86(89.86%) 0.000106058 - 1.906573177
344 RY*(4)H19 s(40.99%)p1.44(59.01%) 0.000085953 - 2.000550512
345 RY*(5)H19 s(0.68%)p99.99(99.32%) 0.000036745 - 2.785123002

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 681, 682 1.992494374 - -0.833764817
2 BD(1)C1-H17 683, 684 1.994169569 - -0.542717326
3 BD(1)C1-H18 685, 686 1.991334223 - -0.537854552
4 BD(1)C1-H19 687, 688 1.994169569 - -0.542717326
5 BD(1)O2-C3 689, 690 1.990724943 - -0.914499451
6 BD(1)C3-C4 691, 692 1.978358672 - -0.732541290
7 BD(2)C3-C4 693, 694 1.693462971 - -0.279751476
8 BD(1)C3-C8 695, 696 1.970597369 - -0.713299927
9 BD(1)C4-C5 697, 698 1.974502478 - -0.705150701
10 BD(1)C4-H16 699, 700 1.975539635 - -0.538180152
11 BD(1)C5-C6 701, 702 1.978689731 - -0.721597391
12 BD(2)C5-C6 703, 704 1.731956512 - -0.268883876
13 BD(1)C5-H15 705, 706 1.978817912 - -0.526052784
14 BD(1)C6-C7 707, 708 1.971132942 - -0.702647874
15 BD(1)C6-H14 709, 710 1.977736979 - -0.531685384
16 BD(1)C7-C8 711, 712 1.972485746 - -0.717241628
17 BD(2)C7-C8 713, 714 1.613979122 - -0.271694965
18 BD(1)C7-C11 715, 716 1.981546466 - -0.700039710
19 BD(1)C8-O9 717, 718 1.992960980 - -0.940674474
20 BD(1)O9-H10 719, 720 1.985311070 - -0.739392148
21 BD(1)C11-H12 721, 722 1.988003649 - -0.551566768
22 BD(1)C11-O13 723, 724 1.995459401 - -1.072266712
23 BD(2)C11-O13 725, 726 1.980882765 - -0.398398131
24 CR(1)C1 727 1.999246835 - -10.111341820
25 CR(1)O2 728 1.999703568 - -18.966452606
26 CR(1)C3 729 1.998742103 - -10.115689040
27 CR(1)C4 730 1.999082087 - -10.049860196
28 CR(1)C5 731 1.999168254 - -10.039703822
29 CR(1)C6 732 1.999100010 - -10.043353300
30 CR(1)C7 733 1.998928503 - -10.051887248
31 CR(1)C8 734 1.998753188 - -10.124737889
32 CR(1)O9 735 1.999732092 - -18.931638913
33 CR(1)C11 736 1.999324425 - -10.147184092
34 CR(1)O13 737 1.999749170 - -18.890456858
35 LP(1)O2 738 1.962868315 - -0.556043280
36 LP(2)O2 739 1.838329378 - -0.324824797
37 LP(1)O9 740 1.976254506 - -0.594949239
38 LP(2)O9 741 1.808802455 - -0.322305044
39 LP(1)O13 742 1.978202861 - -0.708953464
40 LP(2)O13 743 1.868492776 - -0.313443536
41 RY*(1)C1 744 0.002677756 - 1.136340761
42 RY*(2)C1 745 0.001926362 - 1.593849155
43 RY*(3)C1 746 0.001554473 - 0.846676332
44 RY*(4)C1 747 0.000384187 - 1.822355506
45 RY*(5)C1 748 0.000296322 - 0.644557403
46 RY*(6)C1 749 0.000131901 - 1.559293766
47 RY*(7)C1 750 0.000027718 - 2.132427676
48 RY*(8)C1 751 0.000026917 - 1.241307801
49 RY*(9)C1 752 0.000003498 - 1.753193404
50 RY*(10)C1 753 0.000007271 - 1.311064888
51 RY*(11)C1 754 0.000004115 - 1.987274187
52 RY*(12)C1 755 0.000002364 - 2.832058425
53 RY*(13)C1 756 0.000001125 - 1.713861248
54 RY*(14)C1 757 0.000002458 - 2.852532988
55 RY*(15)C1 758 0.000000211 - 22.381251344
56 RY*(16)C1 759 0.000008743 - 2.704046866
57 RY*(17)C1 760 0.000000276 - 2.121486277
58 RY*(18)C1 761 0.000000540 - 2.363127287
59 RY*(19)C1 762 0.000007924 - 1.250086301
60 RY*(20)C1 763 0.000004781 - 3.056810636
61 RY*(21)C1 764 0.000002224 - 2.548225154
62 RY*(22)C1 765 0.000002216 - 2.783345175
63 RY*(1)O2 766 0.004053481 - 0.783708392
64 RY*(2)O2 767 0.003956439 - 0.818254194
65 RY*(3)O2 768 0.001257851 - 1.434077537
66 RY*(4)O2 769 0.000878967 - 1.173331363
67 RY*(5)O2 770 0.000300803 - 1.665348518
68 RY*(6)O2 771 0.000216162 - 0.912265393
69 RY*(7)O2 772 0.000164233 - 1.814229346
70 RY*(8)O2 773 0.000123173 - 5.264080127
71 RY*(9)O2 774 0.000092040 - 2.301300241
72 RY*(10)O2 775 0.000046020 - 2.144387487
73 RY*(11)O2 776 0.000054671 - 2.752233162
74 RY*(12)O2 777 0.000032843 - 2.528185534
75 RY*(13)O2 778 0.000009481 - 4.751913979
76 RY*(14)O2 779 0.000009404 - 6.605983101
77 RY*(15)O2 780 0.000016789 - 1.892399458
78 RY*(16)O2 781 0.000000068 - 49.360596160
79 RY*(17)O2 782 0.000000100 - 4.868538519
80 RY*(18)O2 783 0.000000020 - 6.677602696
81 RY*(19)O2 784 0.000008041 - 2.684158195
82 RY*(20)O2 785 0.000001042 - 6.344423130
83 RY*(21)O2 786 0.000001814 - 2.887197453
84 RY*(22)O2 787 0.000000398 - 6.714345570
85 RY*(1)C3 788 0.006772867 - 1.448503646
86 RY*(2)C3 789 0.003659649 - 1.522231906
87 RY*(3)C3 790 0.001726719 - 1.837708320
88 RY*(4)C3 791 0.001389707 - 1.597004797
89 RY*(5)C3 792 0.000813983 - 0.935597724
90 RY*(6)C3 793 0.000632803 - 2.724602797
91 RY*(7)C3 794 0.000427162 - 2.156578773
92 RY*(8)C3 795 0.000376383 - 3.312319959
93 RY*(9)C3 796 0.000352377 - 2.099185128
94 RY*(10)C3 797 0.000223152 - 2.105761937
95 RY*(11)C3 798 0.000114817 - 1.824967055
96 RY*(12)C3 799 0.000109753 - 2.836864747
97 RY*(13)C3 800 0.000065295 - 1.392255049
98 RY*(14)C3 801 0.000068215 - 3.174049634
99 RY*(15)C3 802 0.000050757 - 4.139351319
100 RY*(16)C3 803 0.000038179 - 5.766413877
101 RY*(17)C3 804 0.000010508 - 12.015054505
102 RY*(18)C3 805 0.000011894 - 2.128575628
103 RY*(19)C3 806 0.000010675 - 3.293882596
104 RY*(20)C3 807 0.000000019 - 2.795270076
105 RY*(21)C3 808 0.000001683 - 2.064510351
106 RY*(22)C3 809 0.000006210 - 3.190572667
107 RY*(1)C4 810 0.004888517 - 1.340383233
108 RY*(2)C4 811 0.001682493 - 1.534837893
109 RY*(3)C4 812 0.001453928 - 0.517811866
110 RY*(4)C4 813 0.000874717 - 2.033191490
111 RY*(5)C4 814 0.000493244 - 1.166835018
112 RY*(6)C4 815 0.000481274 - 2.033900313
113 RY*(7)C4 816 0.000279571 - 1.727294277
114 RY*(8)C4 817 0.000239833 - 0.811387437
115 RY*(9)C4 818 0.000177975 - 1.018032533
116 RY*(10)C4 819 0.000102128 - 2.854545686
117 RY*(11)C4 820 0.000072175 - 2.719834905
118 RY*(12)C4 821 0.000052006 - 4.211524323
119 RY*(13)C4 822 0.000011217 - 2.899080836
120 RY*(14)C4 823 0.000017937 - 3.692556919
121 RY*(15)C4 824 0.000009991 - 2.081856830
122 RY*(16)C4 825 0.000009911 - 2.580837950
123 RY*(17)C4 826 0.000002043 - 0.848895621
124 RY*(18)C4 827 0.000005715 - 2.783782249
125 RY*(19)C4 828 0.000010088 - 2.126586642
126 RY*(20)C4 829 0.000002151 - 2.831051733
127 RY*(21)C4 830 0.000004940 - 18.023860540
128 RY*(22)C4 831 0.000002941 - 3.533376767
129 RY*(1)C5 832 0.006285261 - 1.241819770
130 RY*(2)C5 833 0.002360077 - 1.228991902
131 RY*(3)C5 834 0.001153137 - 0.497750449
132 RY*(4)C5 835 0.000570597 - 1.939344437
133 RY*(5)C5 836 0.000465418 - 2.087547256
134 RY*(6)C5 837 0.000384835 - 3.096101181
135 RY*(7)C5 838 0.000277585 - 1.725137896
136 RY*(8)C5 839 0.000119252 - 1.610969388
137 RY*(9)C5 840 0.000073855 - 1.876374161
138 RY*(10)C5 841 0.000038939 - 3.700705716
139 RY*(11)C5 842 0.000042767 - 2.900496573
140 RY*(12)C5 843 0.000028228 - 2.519192346
141 RY*(13)C5 844 0.000025260 - 2.187062103
142 RY*(14)C5 845 0.000030184 - 1.158419131
143 RY*(15)C5 846 0.000001107 - 0.371317766
144 RY*(16)C5 847 0.000003821 - 2.778360939
145 RY*(17)C5 848 0.000002977 - 1.343033864
146 RY*(18)C5 849 0.000001042 - 3.070455247
147 RY*(19)C5 850 0.000001785 - 17.252843705
148 RY*(20)C5 851 0.000005276 - 2.724092672
149 RY*(21)C5 852 0.000002973 - 3.350244025
150 RY*(22)C5 853 0.000000670 - 3.426030007
151 RY*(1)C6 854 0.006258708 - 1.388264411
152 RY*(2)C6 855 0.002503286 - 1.007772224
153 RY*(3)C6 856 0.001122916 - 0.517135225
154 RY*(4)C6 857 0.000772691 - 1.906358112
155 RY*(5)C6 858 0.000544404 - 2.059005718
156 RY*(6)C6 859 0.000497206 - 2.413633059
157 RY*(7)C6 860 0.000198757 - 2.477853780
158 RY*(8)C6 861 0.000169635 - 2.228455332
159 RY*(9)C6 862 0.000145845 - 1.100336387
160 RY*(10)C6 863 0.000095243 - 2.587088363
161 RY*(11)C6 864 0.000067521 - 1.947039650
162 RY*(12)C6 865 0.000036284 - 1.991627841
163 RY*(13)C6 866 0.000042641 - 2.372292656
164 RY*(14)C6 867 0.000024036 - 1.412608910
165 RY*(15)C6 868 0.000015111 - 3.172630070
166 RY*(16)C6 869 0.000000009 - 3.302026932
167 RY*(17)C6 870 0.000006866 - 2.911010266
168 RY*(18)C6 871 0.000000083 - 2.836223485
169 RY*(19)C6 872 0.000001857 - 18.226022436
170 RY*(20)C6 873 0.000009343 - 2.810303740
171 RY*(21)C6 874 0.000001011 - 0.803841644
172 RY*(22)C6 875 0.000002350 - 3.361914299
173 RY*(1)C7 876 0.006163130 - 1.520379122
174 RY*(2)C7 877 0.004115212 - 1.511382922
175 RY*(3)C7 878 0.001153887 - 1.055883365
176 RY*(4)C7 879 0.000998616 - 1.641263104
177 RY*(5)C7 880 0.000597196 - 2.327693904
178 RY*(6)C7 881 0.000424361 - 1.191746617
179 RY*(7)C7 882 0.000386320 - 3.149250013
180 RY*(8)C7 883 0.000360791 - 1.411581122
181 RY*(9)C7 884 0.000161202 - 2.619424880
182 RY*(10)C7 885 0.000114752 - 3.406188359
183 RY*(11)C7 886 0.000100965 - 2.853056409
184 RY*(12)C7 887 0.000082899 - 2.380067523
185 RY*(13)C7 888 0.000069315 - 3.783820889
186 RY*(14)C7 889 0.000047451 - 3.720313561
187 RY*(15)C7 890 0.000027357 - 2.195937007
188 RY*(16)C7 891 0.000028211 - 3.042823331
189 RY*(17)C7 892 0.000016460 - 1.097609854
190 RY*(18)C7 893 0.000006250 - 0.839582657
191 RY*(19)C7 894 0.000010115 - 17.641001424
192 RY*(20)C7 895 0.000015287 - 2.432105043
193 RY*(21)C7 896 0.000000760 - 2.817661939
194 RY*(22)C7 897 0.000003316 - 3.063624226
195 RY*(1)C8 898 0.007989048 - 1.280936348
196 RY*(2)C8 899 0.003334750 - 1.721101254
197 RY*(3)C8 900 0.001749457 - 1.817646180
198 RY*(4)C8 901 0.001436706 - 1.793229651
199 RY*(5)C8 902 0.000710238 - 2.162562375
200 RY*(6)C8 903 0.000600650 - 2.582499395
201 RY*(7)C8 904 0.000555991 - 2.184461563
202 RY*(8)C8 905 0.000391852 - 2.895611141
203 RY*(9)C8 906 0.000365810 - 3.032209553
204 RY*(10)C8 907 0.000178768 - 1.179582949
205 RY*(11)C8 908 0.000096012 - 2.089926478
206 RY*(12)C8 909 0.000103339 - 2.158733170
207 RY*(13)C8 910 0.000087746 - 2.730519709
208 RY*(14)C8 911 0.000049012 - 2.591485383
209 RY*(15)C8 912 0.000039831 - 7.092561429
210 RY*(16)C8 913 0.000034792 - 1.124204203
211 RY*(17)C8 914 0.000022206 - 2.310040984
212 RY*(18)C8 915 0.000023176 - 2.296106234
213 RY*(19)C8 916 0.000005382 - 1.556378230
214 RY*(20)C8 917 0.000002867 - 2.822007094
215 RY*(21)C8 918 0.000005267 - 13.553271799
216 RY*(22)C8 919 0.000004102 - 3.265709934
217 RY*(1)O9 920 0.003019950 - 0.589611193
218 RY*(2)O9 921 0.001954646 - 1.150631961
219 RY*(3)O9 922 0.000496973 - 1.059281620
220 RY*(4)O9 923 0.000218920 - 1.515489376
221 RY*(5)O9 924 0.000177371 - 2.242400545
222 RY*(6)O9 925 0.000120549 - 1.417228526
223 RY*(7)O9 926 0.000113887 - 2.195363253
224 RY*(8)O9 927 0.000062515 - 2.092702559
225 RY*(9)O9 928 0.000060144 - 2.725430592
226 RY*(10)O9 929 0.000021183 - 1.527929458
227 RY*(11)O9 930 0.000026943 - 3.039356563
228 RY*(12)O9 931 0.000013641 - 1.446406147
229 RY*(13)O9 932 0.000000030 - 49.599742057
230 RY*(14)O9 933 0.000005697 - 6.084606270
231 RY*(15)O9 934 0.000000066 - 4.894746856
232 RY*(16)O9 935 0.000000086 - 6.602030504
233 RY*(17)O9 936 0.000002252 - 1.766358720
234 RY*(18)O9 937 0.000003077 - 6.581377752
235 RY*(19)O9 938 0.000006007 - 5.141219120
236 RY*(20)O9 939 0.000000403 - 6.655572253
237 RY*(21)O9 940 0.000008231 - 3.005977536
238 RY*(22)O9 941 0.000000380 - 6.715042841
239 RY*(1)H10 942 0.003147413 - 1.948100783
240 RY*(2)H10 943 0.000552164 - 1.966601901
241 RY*(3)H10 944 0.000335807 - 2.327962611
242 RY*(4)H10 945 0.000207307 - 2.671911607
243 RY*(5)H10 946 0.000037177 - 1.855169665
244 RY*(1)C11 947 0.010949108 - 1.179005256
245 RY*(2)C11 948 0.004131744 - 1.574740457
246 RY*(3)C11 949 0.002025753 - 1.280530181
247 RY*(4)C11 950 0.001362867 - 1.805658994
248 RY*(5)C11 951 0.000513422 - 2.472761688
249 RY*(6)C11 952 0.000346563 - 1.889617600
250 RY*(7)C11 953 0.000234096 - 2.173073407
251 RY*(8)C11 954 0.000182242 - 1.046399669
252 RY*(9)C11 955 0.000074681 - 1.181799674
253 RY*(10)C11 956 0.000065181 - 2.746467227
254 RY*(11)C11 957 0.000039196 - 1.678932561
255 RY*(12)C11 958 0.000031537 - 1.357713272
256 RY*(13)C11 959 0.000015958 - 2.103819190
257 RY*(14)C11 960 0.000017047 - 4.960074518
258 RY*(15)C11 961 0.000000095 - 3.234648587
259 RY*(16)C11 962 0.000007369 - 2.533360605
260 RY*(17)C11 963 0.000007340 - 0.768306671
261 RY*(18)C11 964 0.000001014 - 1.262047471
262 RY*(19)C11 965 0.000005313 - 1.776231675
263 RY*(20)C11 966 0.000002039 - 17.799834641
264 RY*(21)C11 967 0.000001409 - 3.565200035
265 RY*(22)C11 968 0.000000562 - 2.197338130
266 RY*(1)H12 969 0.002567559 - 0.500329959
267 RY*(2)H12 970 0.000156510 - 2.219236346
268 RY*(3)H12 971 0.000092983 - 2.560460213
269 RY*(4)H12 972 0.000097217 - 1.854238398
270 RY*(5)H12 973 0.000026438 - 2.818268437
271 RY*(1)O13 974 0.003227115 - 0.875650678
272 RY*(2)O13 975 0.002123428 - 0.424681316
273 RY*(3)O13 976 0.000790160 - 1.127410474
274 RY*(4)O13 977 0.000126655 - 1.707389051
275 RY*(5)O13 978 0.000102025 - 1.779722879
276 RY*(6)O13 979 0.000091120 - 1.721155322
277 RY*(7)O13 980 0.000077780 - 2.446665955
278 RY*(8)O13 981 0.000036683 - 1.813664499
279 RY*(9)O13 982 0.000011835 - 4.947646484
280 RY*(10)O13 983 0.000007372 - 1.493635047
281 RY*(11)O13 984 0.000015792 - 2.031868600
282 RY*(12)O13 985 0.000010776 - 4.753986583
283 RY*(13)O13 986 0.000000016 - 49.172386715
284 RY*(14)O13 987 0.000000180 - 6.694625433
285 RY*(15)O13 988 0.000000096 - 4.825367221
286 RY*(16)O13 989 0.000000040 - 6.579354691
287 RY*(17)O13 990 0.000001483 - 1.819618079
288 RY*(18)O13 991 0.000000052 - 6.767138689
289 RY*(19)O13 992 0.000008889 - 1.472739389
290 RY*(20)O13 993 0.000000196 - 6.804326052
291 RY*(21)O13 994 0.000003650 - 1.201899932
292 RY*(22)O13 995 0.000000213 - 6.681597959
293 RY*(1)H14 996 0.000947545 - 1.389784816
294 RY*(2)H14 997 0.000201748 - 1.934899605
295 RY*(3)H14 998 0.000170026 - 1.914492860
296 RY*(4)H14 999 0.000044406 - 2.593193086
297 RY*(5)H14 1000 0.000025609 - 2.630595729
298 RY*(1)H15 1001 0.000644626 - 1.176827785
299 RY*(2)H15 1002 0.000221454 - 1.914453578
300 RY*(3)H15 1003 0.000166270 - 2.114086528
301 RY*(4)H15 1004 0.000033031 - 2.676352689
302 RY*(5)H15 1005 0.000042317 - 2.572720720
303 RY*(1)H16 1006 0.000759464 - 1.176097645
304 RY*(2)H16 1007 0.000236626 - 1.940611241
305 RY*(3)H16 1008 0.000158065 - 1.945785962
306 RY*(4)H16 1009 0.000057274 - 2.760913097
307 RY*(5)H16 1010 0.000037520 - 2.645728261
308 RY*(1)H17 1011 0.001529908 - 0.565700598
309 RY*(2)H17 1012 0.000219677 - 2.107184956
310 RY*(3)H17 1013 0.000106058 - 1.906573177
311 RY*(4)H17 1014 0.000085953 - 2.000550512
312 RY*(5)H17 1015 0.000036745 - 2.785123003
313 RY*(1)H18 1016 0.000373503 - 0.605468222
314 RY*(2)H18 1017 0.000160184 - 2.077511419
315 RY*(3)H18 1018 0.000122568 - 1.808836767
316 RY*(4)H18 1019 0.000055793 - 2.108602981
317 RY*(5)H18 1020 0.000015354 - 2.643987624
318 RY*(1)H19 1021 0.001529908 - 0.565700598
319 RY*(2)H19 1022 0.000219677 - 2.107184956
320 RY*(3)H19 1023 0.000106058 - 1.906573177
321 RY*(4)H19 1024 0.000085953 - 2.000550512
322 RY*(5)H19 1025 0.000036745 - 2.785123002
323 BD*(1)C1-O2 0.008901874 - 0.274539106
324 BD*(1)C1-H17 0.018980265 - 0.361189770
325 BD*(1)C1-H18 0.009340434 - 0.383232404
326 BD*(1)C1-H19 0.018980265 - 0.361189770
327 BD*(1)O2-C3 0.025937541 - 0.354417058
328 BD*(1)C3-C4 0.025059324 - 0.553987232
329 BD*(2)C3-C4 0.358436820 - 0.011095312
330 BD*(1)C3-C8 0.035102561 - 0.514281614
331 BD*(1)C4-C5 0.014702280 - 0.545225422
332 BD*(1)C4-H16 0.013111688 - 0.420913523
333 BD*(1)C5-C6 0.013908380 - 0.585941491
334 BD*(2)C5-C6 0.300444224 - 0.021978474
335 BD*(1)C5-H15 0.014025482 - 0.423320124
336 BD*(1)C6-C7 0.020113881 - 0.538789315
337 BD*(1)C6-H14 0.014928852 - 0.420609373
338 BD*(1)C7-C8 0.032524598 - 0.531168316
339 BD*(2)C7-C8 0.437295017 - 0.005245258
340 BD*(1)C7-C11 0.047033277 - 0.459373440
341 BD*(1)C8-O9 0.015948375 - 0.375095954
342 BD*(1)O9-H10 0.051558918 - 0.391854322
343 BD*(1)C11-H12 0.056755009 - 0.347997967
344 BD*(1)C11-O13 0.004836482 - 0.551380396
345 BD*(2)C11-O13 0.181566621 - -0.020165166

Quote

BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK