WebMO Job Summary

199141: C8H8O3 methyl salicylate 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 -535.530159612 Hartree
Dipole Moment 2.6327 Debye
Server class (200209)
CPU time 333.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.1788164 0.07267749211
b 0.8316321 0.02774026090
c 0.6041855 0.02015345896

Partial Charges

Atom Symbol Charge
1 C -0.126103  
2 O -0.446812  
3 C 0.449952  
4 C 0.955129  
5 C -0.447409  
6 C -0.165579  
7 C -0.083748  
8 C 0.077010  
9 C -0.314513  
10 O -0.519776  
11 H 0.362321  
12 H 0.100849  
13 H 0.090754  
14 H 0.085435  
15 H 0.112618  
16 O -0.566438  
17 H 0.139230  
18 H 0.148541  
19 H 0.148541  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.18646
2 - 2 - -19.15028
3 - 2 - -19.13136
4 - 2 - -10.32075
5 - 2 - -10.2538
6 - 2 - -10.23695
7 - 2 - -10.19694
8 - 2 - -10.19176
9 - 2 - -10.19162
10 - 2 - -10.17932
11 - 2 - -10.17885
12 - 2 - -1.12893
13 - 2 - -1.07194
14 - 2 - -1.03521
15 - 2 - -0.87111
16 - 2 - -0.79154
17 - 2 - -0.75596
18 - 2 - -0.73708
19 - 2 - -0.65641
20 - 2 - -0.61799
21 - 2 - -0.60021
22 - 2 - -0.55514
23 - 2 - -0.53205
24 - 2 - -0.50413
25 - 2 - -0.50292
26 - 2 - -0.49222
27 - 2 - -0.47121
28 - 2 - -0.45011
29 - 2 - -0.43641
30 - 2 - -0.4346
31 - 2 - -0.40433
32 - 2 - -0.40232
33 - 2 - -0.3907
34 - 2 - -0.37724
35 - 2 - -0.35965
36 - 2 - -0.35221
37 - 2 - -0.32765
38 - 2 - -0.30144
39 - 2 - -0.27437
40 - 2 - -0.23939
41 - 0 - -0.06345
42 - 0 - -0.01333
43 - 0 - -0.00111
44 - 0 - 0.00767
45 - 0 - 0.02323
46 - 0 - 0.02513
47 - 0 - 0.03213
48 - 0 - 0.03807
49 - 0 - 0.04072
50 - 0 - 0.04948
51 - 0 - 0.05733
52 - 0 - 0.06095
53 - 0 - 0.06271
54 - 0 - 0.07602
55 - 0 - 0.08846
56 - 0 - 0.09425
57 - 0 - 0.10127
58 - 0 - 0.10711
59 - 0 - 0.1197
60 - 0 - 0.12573
61 - 0 - 0.13364
62 - 0 - 0.1367
63 - 0 - 0.13958
64 - 0 - 0.14715
65 - 0 - 0.14956
66 - 0 - 0.15605
67 - 0 - 0.16214
68 - 0 - 0.16671
69 - 0 - 0.16718
70 - 0 - 0.17907
71 - 0 - 0.17995
72 - 0 - 0.18778
73 - 0 - 0.19658
74 - 0 - 0.19734
75 - 0 - 0.20403
76 - 0 - 0.20772
77 - 0 - 0.20893
78 - 0 - 0.21866
79 - 0 - 0.2242
80 - 0 - 0.23623
81 - 0 - 0.24519
82 - 0 - 0.24993
83 - 0 - 0.25625
84 - 0 - 0.2596
85 - 0 - 0.26422
86 - 0 - 0.26702
87 - 0 - 0.27106
88 - 0 - 0.27432
89 - 0 - 0.28563
90 - 0 - 0.29296
91 - 0 - 0.30321
92 - 0 - 0.30878
93 - 0 - 0.31492
94 - 0 - 0.31818
95 - 0 - 0.32102
96 - 0 - 0.32748
97 - 0 - 0.34664
98 - 0 - 0.3629
99 - 0 - 0.37068
100 - 0 - 0.38435
101 - 0 - 0.39734
102 - 0 - 0.41241
103 - 0 - 0.41977
104 - 0 - 0.43013
105 - 0 - 0.4638
106 - 0 - 0.47786
107 - 0 - 0.48263
108 - 0 - 0.4858
109 - 0 - 0.50091
110 - 0 - 0.50972
111 - 0 - 0.51574
112 - 0 - 0.52491
113 - 0 - 0.53066
114 - 0 - 0.53169
115 - 0 - 0.54942
116 - 0 - 0.55274
117 - 0 - 0.5649
118 - 0 - 0.57895
119 - 0 - 0.58566
120 - 0 - 0.59076
121 - 0 - 0.60554
122 - 0 - 0.60602
123 - 0 - 0.61169
124 - 0 - 0.61592
125 - 0 - 0.628
126 - 0 - 0.63036
127 - 0 - 0.63678
128 - 0 - 0.6666
129 - 0 - 0.67203
130 - 0 - 0.68162
131 - 0 - 0.70063
132 - 0 - 0.70483
133 - 0 - 0.70612
134 - 0 - 0.72451
135 - 0 - 0.73524
136 - 0 - 0.74708
137 - 0 - 0.74773
138 - 0 - 0.7766
139 - 0 - 0.7851
140 - 0 - 0.79193
141 - 0 - 0.79497
142 - 0 - 0.80694
143 - 0 - 0.81373
144 - 0 - 0.83206
145 - 0 - 0.83319
146 - 0 - 0.83739
147 - 0 - 0.85998
148 - 0 - 0.87667
149 - 0 - 0.89192
150 - 0 - 0.90207
151 - 0 - 0.92688
152 - 0 - 0.93259
153 - 0 - 0.98177
154 - 0 - 0.99512
155 - 0 - 0.9978
156 - 0 - 0.99972
157 - 0 - 1.01231
158 - 0 - 1.04856
159 - 0 - 1.05621
160 - 0 - 1.08747
161 - 0 - 1.09998
162 - 0 - 1.10871
163 - 0 - 1.11483
164 - 0 - 1.13439
165 - 0 - 1.13495
166 - 0 - 1.14166
167 - 0 - 1.15629
168 - 0 - 1.17091
169 - 0 - 1.17393
170 - 0 - 1.2015
171 - 0 - 1.2185
172 - 0 - 1.22248
173 - 0 - 1.23423
174 - 0 - 1.26288
175 - 0 - 1.26824
176 - 0 - 1.29441
177 - 0 - 1.31836
178 - 0 - 1.32298
179 - 0 - 1.3266
180 - 0 - 1.34376
181 - 0 - 1.35283
182 - 0 - 1.36947
183 - 0 - 1.38502
184 - 0 - 1.41463
185 - 0 - 1.4223
186 - 0 - 1.42955
187 - 0 - 1.47317
188 - 0 - 1.4842
189 - 0 - 1.51551
190 - 0 - 1.52209
191 - 0 - 1.5474
192 - 0 - 1.55136
193 - 0 - 1.56903
194 - 0 - 1.60133
195 - 0 - 1.60366
196 - 0 - 1.61569
197 - 0 - 1.65051
198 - 0 - 1.67515
199 - 0 - 1.68299
200 - 0 - 1.68947
201 - 0 - 1.73061
202 - 0 - 1.79712
203 - 0 - 1.80798
204 - 0 - 1.84428
205 - 0 - 1.84681
206 - 0 - 1.86433
207 - 0 - 1.8954
208 - 0 - 1.90449
209 - 0 - 1.93137
210 - 0 - 1.98757
211 - 0 - 2.00258
212 - 0 - 2.00822
213 - 0 - 2.07286
214 - 0 - 2.08644
215 - 0 - 2.11937
216 - 0 - 2.14692
217 - 0 - 2.17995
218 - 0 - 2.19492
219 - 0 - 2.206
220 - 0 - 2.24524
221 - 0 - 2.24738
222 - 0 - 2.28411
223 - 0 - 2.32263
224 - 0 - 2.33079
225 - 0 - 2.35728
226 - 0 - 2.37602
227 - 0 - 2.40899
228 - 0 - 2.48232
229 - 0 - 2.50576
230 - 0 - 2.55731
231 - 0 - 2.61533
232 - 0 - 2.62901
233 - 0 - 2.634
234 - 0 - 2.64853
235 - 0 - 2.66741
236 - 0 - 2.67721
237 - 0 - 2.70369
238 - 0 - 2.71925
239 - 0 - 2.73069
240 - 0 - 2.75705
241 - 0 - 2.76603
242 - 0 - 2.773
243 - 0 - 2.81217
244 - 0 - 2.81317
245 - 0 - 2.8324
246 - 0 - 2.8448
247 - 0 - 2.8931
248 - 0 - 2.91552
249 - 0 - 2.94909
250 - 0 - 3.00687
251 - 0 - 3.04748
252 - 0 - 3.07859
253 - 0 - 3.07918
254 - 0 - 3.10097
255 - 0 - 3.11246
256 - 0 - 3.12486
257 - 0 - 3.14461
258 - 0 - 3.16282
259 - 0 - 3.22427
260 - 0 - 3.23587
261 - 0 - 3.23625
262 - 0 - 3.26993
263 - 0 - 3.27554
264 - 0 - 3.28957
265 - 0 - 3.30017
266 - 0 - 3.33367
267 - 0 - 3.35501
268 - 0 - 3.38415
269 - 0 - 3.39951
270 - 0 - 3.40018
271 - 0 - 3.40647
272 - 0 - 3.43979
273 - 0 - 3.45135
274 - 0 - 3.48176
275 - 0 - 3.49652
276 - 0 - 3.50482
277 - 0 - 3.54434
278 - 0 - 3.56641
279 - 0 - 3.59015
280 - 0 - 3.59384
281 - 0 - 3.60927
282 - 0 - 3.61142
283 - 0 - 3.62386
284 - 0 - 3.65645
285 - 0 - 3.69557
286 - 0 - 3.70362
287 - 0 - 3.71983
288 - 0 - 3.76977
289 - 0 - 3.77354
290 - 0 - 3.77462
291 - 0 - 3.799
292 - 0 - 3.86492
293 - 0 - 3.87751
294 - 0 - 3.8805
295 - 0 - 3.93836
296 - 0 - 3.95143
297 - 0 - 3.97454
298 - 0 - 4.00755
299 - 0 - 4.05314
300 - 0 - 4.09295
301 - 0 - 4.1378
302 - 0 - 4.16834
303 - 0 - 4.19681
304 - 0 - 4.24177
305 - 0 - 4.43759
306 - 0 - 4.56607
307 - 0 - 4.6324
308 - 0 - 4.78619
309 - 0 - 4.87317
310 - 0 - 4.97532
311 - 0 - 5.02186
312 - 0 - 5.04921
313 - 0 - 5.26438
314 - 0 - 5.3516
315 - 0 - 5.44533
316 - 0 - 5.60245
317 - 0 - 5.83298
318 - 0 - 5.98237
319 - 0 - 6.11969
320 - 0 - 6.75522
321 - 0 - 6.85468
322 - 0 - 6.91694
323 - 0 - 6.96594
324 - 0 - 6.97922
325 - 0 - 7.00175
326 - 0 - 7.05218
327 - 0 - 7.07335
328 - 0 - 7.10094
329 - 0 - 7.23975
330 - 0 - 7.26763
331 - 0 - 7.33658
332 - 0 - 7.43126
333 - 0 - 7.47007
334 - 0 - 7.51479
335 - 0 - 23.70156
336 - 0 - 23.95723
337 - 0 - 23.99163
338 - 0 - 24.01265
339 - 0 - 24.08052
340 - 0 - 24.14589
341 - 0 - 24.17853
342 - 0 - 24.20742
343 - 0 - 49.98013
344 - 0 - 50.0278
345 - 0 - 50.08137
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20831  
2 O -0.54666  
3 C 0.82271  
4 C -0.24592  
5 C -0.13998  
6 C -0.24379  
7 C -0.15351  
8 C -0.25763  
9 C 0.38348  
10 O -0.68087  
11 H 0.50790  
12 H 0.22142  
13 H 0.20713  
14 H 0.20919  
15 H 0.22222  
16 O -0.66116  
17 H 0.18688  
18 H 0.18846  
19 H 0.18846  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999237901 - -10.113390711
2 C1 Val(2S) 1.093512227 - -0.293762183
3 C1 Ryd(4S) 0.002054100 - 0.893206326
4 C1 Ryd(3S) 0.000053886 - 0.798240974
5 C1 Ryd(5S) 0.000002960 - 23.350886919
6 C1 Val(2p) 1.070797741 - -0.118892598
7 C1 Ryd(3p) 0.002459111 - 0.776600925
8 C1 Ryd(4p) 0.000220871 - 1.082561309
9 C1 Ryd(5p) 0.000059422 - 2.094466754
10 C1 Val(2p) 0.829385354 - -0.097783792
11 C1 Ryd(3p) 0.003204323 - 0.590716036
12 C1 Ryd(4p) 0.000152101 - 1.101638223
13 C1 Ryd(5p) 0.000040697 - 2.120091622
14 C1 Val(2p) 1.201332912 - -0.126896126
15 C1 Ryd(3p) 0.000538399 - 0.592844975
16 C1 Ryd(4p) 0.000305539 - 1.042458440
17 C1 Ryd(5p) 0.000031442 - 2.110993130
18 C1 Ryd(4d) 0.000996892 - 2.824133176
19 C1 Ryd(3d) 0.000182838 - 2.604230620
20 C1 Ryd(4d) 0.000351445 - 2.481053256
21 C1 Ryd(3d) 0.000227655 - 2.376355435
22 C1 Ryd(4d) 0.001292349 - 2.691231272
23 C1 Ryd(3d) 0.000040955 - 2.215849653
24 C1 Ryd(4d) 0.000958100 - 2.716670097
25 C1 Ryd(3d) 0.000059489 - 2.488876748
26 C1 Ryd(4d) 0.000701697 - 2.731529363
27 C1 Ryd(3d) 0.000109409 - 2.568865880
28 O2 Cor(1S) 1.999708196 - -18.985560727
29 O2 Val(2S) 1.615228541 - -0.906076255
30 O2 Ryd(3S) 0.001661554 - 1.208007625
31 O2 Ryd(4S) 0.000150695 - 1.260158972
32 O2 Ryd(5S) 0.000000462 - 49.425844098
33 O2 Val(2p) 1.476608838 - -0.350091536
34 O2 Ryd(4p) 0.001890410 - 0.909488331
35 O2 Ryd(3p) 0.000854070 - 0.812928715
36 O2 Ryd(5p) 0.000092705 - 5.237275503
37 O2 Val(2p) 1.643829911 - -0.353067739
38 O2 Ryd(4p) 0.001734146 - 1.102277753
39 O2 Ryd(3p) 0.000764501 - 0.950039728
40 O2 Ryd(5p) 0.000041206 - 5.120440473
41 O2 Val(2p) 1.787549501 - -0.342928260
42 O2 Ryd(3p) 0.002499364 - 0.586973819
43 O2 Ryd(4p) 0.000390159 - 0.692639267
44 O2 Ryd(5p) 0.000001500 - 4.918456927
45 O2 Ryd(3d) 0.002974365 - 1.865714298
46 O2 Ryd(4d) 0.000075205 - 6.988836710
47 O2 Ryd(3d) 0.001708868 - 1.536796906
48 O2 Ryd(4d) 0.000060502 - 6.785615559
49 O2 Ryd(3d) 0.001946194 - 1.469180544
50 O2 Ryd(4d) 0.000047601 - 6.759329945
51 O2 Ryd(3d) 0.004288579 - 2.019200822
52 O2 Ryd(4d) 0.000073038 - 7.046333450
53 O2 Ryd(3d) 0.002474032 - 1.750359618
54 O2 Ryd(4d) 0.000003821 - 6.866922254
55 C3 Cor(1S) 1.999224734 - -10.199607511
56 C3 Val(2S) 0.754115018 - -0.142275939
57 C3 Ryd(4S) 0.002878029 - 1.253898103
58 C3 Ryd(3S) 0.000114984 - 1.242612775
59 C3 Ryd(5S) 0.000053774 - 21.102944243
60 C3 Val(2p) 0.738316447 - -0.044683886
61 C3 Ryd(4p) 0.010219056 - 1.352629491
62 C3 Ryd(3p) 0.000207927 - 0.702248421
63 C3 Ryd(5p) 0.000184228 - 2.607566845
64 C3 Val(2p) 0.883159293 - -0.048724813
65 C3 Ryd(4p) 0.013119731 - 1.416497017
66 C3 Ryd(3p) 0.000327649 - 0.436596429
67 C3 Ryd(5p) 0.000212058 - 2.380491587
68 C3 Val(2p) 0.766738139 - -0.145218954
69 C3 Ryd(4p) 0.000578282 - 0.774189213
70 C3 Ryd(3p) 0.000512475 - 0.342355751
71 C3 Ryd(5p) 0.000166410 - 2.517087286
72 C3 Ryd(3d) 0.001390907 - 3.504321935
73 C3 Ryd(4d) 0.000096489 - 3.522288415
74 C3 Ryd(4d) 0.001509541 - 2.734261994
75 C3 Ryd(3d) 0.000094566 - 2.508856180
76 C3 Ryd(4d) 0.001325295 - 2.696104375
77 C3 Ryd(3d) 0.000085402 - 2.531497354
78 C3 Ryd(4d) 0.001942497 - 3.588600262
79 C3 Ryd(3d) 0.000129057 - 3.379764683
80 C3 Ryd(3d) 0.000357044 - 2.911469612
81 C3 Ryd(4d) 0.000229640 - 3.018463305
82 C4 Cor(1S) 1.998831146 - -10.053125570
83 C4 Val(2S) 0.899428257 - -0.160851112
84 C4 Ryd(3S) 0.000908748 - 1.140808676
85 C4 Ryd(4S) 0.000095884 - 1.680251165
86 C4 Ryd(5S) 0.000013902 - 20.922256483
87 C4 Val(2p) 1.100251330 - -0.084429399
88 C4 Ryd(4p) 0.005524650 - 1.561214845
89 C4 Ryd(3p) 0.000141514 - 0.992515755
90 C4 Ryd(5p) 0.000174170 - 3.286799385
91 C4 Val(2p) 1.092753799 - -0.095373457
92 C4 Ryd(4p) 0.005301151 - 1.531243430
93 C4 Ryd(3p) 0.000121081 - 0.862264420
94 C4 Ryd(5p) 0.000127362 - 3.278964723
95 C4 Val(2p) 1.134720423 - -0.131365452
96 C4 Ryd(4p) 0.000940807 - 0.597504730
97 C4 Ryd(3p) 0.000291269 - 0.501272844
98 C4 Ryd(5p) 0.000009759 - 2.677766756
99 C4 Ryd(3d) 0.001213001 - 2.130467828
100 C4 Ryd(4d) 0.000567481 - 3.732281004
101 C4 Ryd(3d) 0.000481555 - 1.124834096
102 C4 Ryd(4d) 0.000179445 - 3.329570543
103 C4 Ryd(3d) 0.000422690 - 1.085819893
104 C4 Ryd(4d) 0.000221759 - 3.335010290
105 C4 Ryd(3d) 0.000845649 - 2.325772615
106 C4 Ryd(4d) 0.000667494 - 3.781142872
107 C4 Ryd(3d) 0.001626654 - 1.972513324
108 C4 Ryd(4d) 0.000054801 - 3.544716467
109 C5 Cor(1S) 1.999104221 - -10.041955443
110 C5 Val(2S) 0.940617068 - -0.169301733
111 C5 Ryd(4S) 0.001392153 - 1.302503449
112 C5 Ryd(3S) 0.000068051 - 0.884992885
113 C5 Ryd(5S) 0.000012875 - 21.409067726
114 C5 Val(2p) 1.178649491 - -0.065659162
115 C5 Ryd(4p) 0.006164879 - 1.206440254
116 C5 Ryd(3p) 0.000194670 - 0.450176843
117 C5 Ryd(5p) 0.000069385 - 3.537490407
118 C5 Val(2p) 1.053483321 - -0.054960805
119 C5 Ryd(4p) 0.003685781 - 1.047903774
120 C5 Ryd(3p) 0.000533234 - 0.613163228
121 C5 Ryd(5p) 0.000188995 - 3.416167946
122 C5 Val(2p) 0.949261837 - -0.118107638
123 C5 Ryd(4p) 0.000976611 - 0.541535235
124 C5 Ryd(3p) 0.000432482 - 0.326344614
125 C5 Ryd(5p) 0.000031327 - 2.789043625
126 C5 Ryd(3d) 0.000714646 - 2.155719857
127 C5 Ryd(4d) 0.000365405 - 3.610516038
128 C5 Ryd(3d) 0.000436835 - 1.305296940
129 C5 Ryd(4d) 0.000076031 - 2.978363487
130 C5 Ryd(3d) 0.000277764 - 1.410854064
131 C5 Ryd(4d) 0.000185501 - 3.095144983
132 C5 Ryd(3d) 0.000714594 - 2.223888976
133 C5 Ryd(4d) 0.000757014 - 3.702474774
134 C5 Ryd(3d) 0.001501674 - 1.869851970
135 C5 Ryd(4d) 0.000081189 - 3.372395405
136 C6 Cor(1S) 1.999143943 - -10.032172326
137 C6 Val(2S) 0.945808642 - -0.168982496
138 C6 Ryd(3S) 0.001230622 - 1.304449175
139 C6 Ryd(4S) 0.000093052 - 1.561385768
140 C6 Ryd(5S) 0.000009370 - 20.594716113
141 C6 Val(2p) 1.089943770 - -0.059406596
142 C6 Ryd(4p) 0.005300003 - 0.874224967
143 C6 Ryd(3p) 0.000347728 - 0.591781002
144 C6 Ryd(5p) 0.000161675 - 3.343605786
145 C6 Val(2p) 1.144729956 - -0.061045626
146 C6 Ryd(4p) 0.005930990 - 1.067911232
147 C6 Ryd(3p) 0.000299489 - 0.481856135
148 C6 Ryd(5p) 0.000095708 - 3.351926736
149 C6 Val(2p) 1.043920570 - -0.116777727
150 C6 Ryd(4p) 0.001547340 - 0.500324971
151 C6 Ryd(3p) 0.000315217 - 0.329301056
152 C6 Ryd(5p) 0.000022234 - 2.746935932
153 C6 Ryd(3d) 0.000697223 - 2.265985223
154 C6 Ryd(4d) 0.000751937 - 3.563841928
155 C6 Ryd(3d) 0.000203273 - 1.450619767
156 C6 Ryd(4d) 0.000100116 - 2.972269790
157 C6 Ryd(3d) 0.000330025 - 1.405845913
158 C6 Ryd(4d) 0.000091750 - 2.935454669
159 C6 Ryd(3d) 0.000791923 - 2.127834466
160 C6 Ryd(4d) 0.000428206 - 3.514515300
161 C6 Ryd(3d) 0.001409901 - 1.872660112
162 C6 Ryd(4d) 0.000089549 - 3.238999446
163 C7 Cor(1S) 1.999166260 - -10.044551290
164 C7 Val(2S) 0.952466903 - -0.178203227
165 C7 Ryd(3S) 0.001140875 - 1.322335883
166 C7 Ryd(4S) 0.000086374 - 2.504270133
167 C7 Ryd(5S) 0.000007612 - 19.776010520
168 C7 Val(2p) 1.085740378 - -0.058249299
169 C7 Ryd(4p) 0.005080746 - 0.834634183
170 C7 Ryd(3p) 0.000372450 - 0.531770644
171 C7 Ryd(5p) 0.000146388 - 3.463992515
172 C7 Val(2p) 1.143801365 - -0.061634181
173 C7 Ryd(4p) 0.006120972 - 1.067520986
174 C7 Ryd(3p) 0.000317293 - 0.378957848
175 C7 Ryd(5p) 0.000093891 - 3.472580832
176 C7 Val(2p) 0.952781705 - -0.118543225
177 C7 Ryd(4p) 0.000756125 - 0.511020966
178 C7 Ryd(3p) 0.000298948 - 0.317470180
179 C7 Ryd(5p) 0.000019990 - 2.740936259
180 C7 Ryd(3d) 0.000779241 - 2.226280308
181 C7 Ryd(4d) 0.000733390 - 3.584687709
182 C7 Ryd(3d) 0.000229539 - 1.396001256
183 C7 Ryd(4d) 0.000143528 - 3.033135863
184 C7 Ryd(3d) 0.000408681 - 1.336237715
185 C7 Ryd(4d) 0.000063197 - 2.978617713
186 C7 Ryd(3d) 0.000806038 - 2.048056946
187 C7 Ryd(4d) 0.000516581 - 3.537691897
188 C7 Ryd(3d) 0.001362422 - 1.825755144
189 C7 Ryd(4d) 0.000072136 - 3.285020859
190 C8 Cor(1S) 1.999053048 - -10.032151409
191 C8 Val(2S) 0.950247987 - -0.172511767
192 C8 Ryd(3S) 0.001711550 - 1.102731899
193 C8 Ryd(4S) 0.000055039 - 1.604603686
194 C8 Ryd(5S) 0.000009275 - 20.948859663
195 C8 Val(2p) 1.183089480 - -0.071108943
196 C8 Ryd(4p) 0.005947849 - 1.247195012
197 C8 Ryd(3p) 0.000266951 - 0.500964419
198 C8 Ryd(5p) 0.000092244 - 3.360550530
199 C8 Val(2p) 1.058702670 - -0.061619636
200 C8 Ryd(4p) 0.005073932 - 0.914793537
201 C8 Ryd(3p) 0.000431334 - 0.630498692
202 C8 Ryd(5p) 0.000176547 - 3.280691109
203 C8 Val(2p) 1.045449199 - -0.119117289
204 C8 Ryd(4p) 0.001504145 - 0.519411019
205 C8 Ryd(3p) 0.000382834 - 0.352273040
206 C8 Ryd(5p) 0.000032605 - 2.727743233
207 C8 Ryd(3d) 0.000942059 - 2.049032990
208 C8 Ryd(4d) 0.000269310 - 3.631004805
209 C8 Ryd(3d) 0.000666727 - 1.210543899
210 C8 Ryd(4d) 0.000061016 - 3.068896900
211 C8 Ryd(3d) 0.000149627 - 1.330863309
212 C8 Ryd(4d) 0.000123757 - 3.157926312
213 C8 Ryd(3d) 0.000725261 - 2.107196113
214 C8 Ryd(4d) 0.000858198 - 3.671327746
215 C8 Ryd(3d) 0.001563203 - 1.816184274
216 C8 Ryd(4d) 0.000042638 - 3.403011410
217 C9 Cor(1S) 1.998802686 - -10.119541374
218 C9 Val(2S) 0.821073539 - -0.140699455
219 C9 Ryd(4S) 0.001052354 - 1.941720105
220 C9 Ryd(3S) 0.000122480 - 1.901283262
221 C9 Ryd(5S) 0.000026834 - 18.843835826
222 C9 Val(2p) 0.978414652 - -0.050983207
223 C9 Ryd(4p) 0.008008416 - 1.396939511
224 C9 Ryd(3p) 0.000769405 - 0.716612658
225 C9 Ryd(5p) 0.000169114 - 2.862125245
226 C9 Val(2p) 0.878985378 - -0.061601920
227 C9 Ryd(4p) 0.005911123 - 1.229431071
228 C9 Ryd(3p) 0.000462444 - 0.628677560
229 C9 Ryd(5p) 0.000190491 - 3.187006903
230 C9 Val(2p) 0.914404203 - -0.125898644
231 C9 Ryd(4p) 0.000551367 - 0.640203566
232 C9 Ryd(3p) 0.000639743 - 0.361297282
233 C9 Ryd(5p) 0.000086855 - 2.668437492
234 C9 Ryd(3d) 0.000928883 - 2.588548737
235 C9 Ryd(4d) 0.000851964 - 3.636105187
236 C9 Ryd(3d) 0.000559259 - 1.975264157
237 C9 Ryd(4d) 0.000132305 - 2.601705944
238 C9 Ryd(3d) 0.001195430 - 1.988094085
239 C9 Ryd(4d) 0.000083949 - 2.540724757
240 C9 Ryd(3d) 0.000816660 - 2.642786307
241 C9 Ryd(4d) 0.000755150 - 3.475259193
242 C9 Ryd(3d) 0.001033137 - 2.452114239
243 C9 Ryd(4d) 0.000492582 - 2.983629883
244 O10 Cor(1S) 1.999737006 - -18.924800218
245 O10 Val(2S) 1.646598648 - -0.909780706
246 O10 Ryd(4S) 0.001011057 - 1.567041673
247 O10 Ryd(3S) 0.000169336 - 1.259148900
248 O10 Ryd(5S) 0.000000415 - 49.676380530
249 O10 Val(2p) 1.741739346 - -0.331980354
250 O10 Ryd(3p) 0.001670708 - 0.730372503
251 O10 Ryd(4p) 0.000212851 - 1.386183094
252 O10 Ryd(5p) 0.000050857 - 5.051147710
253 O10 Val(2p) 1.446649105 - -0.308292475
254 O10 Ryd(3p) 0.001968595 - 0.773853780
255 O10 Ryd(4p) 0.000161998 - 1.461590435
256 O10 Ryd(5p) 0.000026022 - 5.169124543
257 O10 Val(2p) 1.820992767 - -0.316057551
258 O10 Ryd(3p) 0.002538755 - 0.454006999
259 O10 Ryd(4p) 0.000160407 - 1.156459812
260 O10 Ryd(5p) 0.000011415 - 4.815185343
261 O10 Ryd(3d) 0.006801673 - 2.171286704
262 O10 Ryd(4d) 0.000027565 - 7.088254328
263 O10 Ryd(3d) 0.003711758 - 1.574794043
264 O10 Ryd(4d) 0.000017346 - 6.808255369
265 O10 Ryd(3d) 0.000277756 - 1.644070703
266 O10 Ryd(4d) 0.000018950 - 6.859386212
267 O10 Ryd(3d) 0.002988453 - 1.872526161
268 O10 Ryd(4d) 0.000057528 - 7.043895946
269 O10 Ryd(3d) 0.003265596 - 1.847394221
270 O10 Ryd(4d) 0.000008267 - 6.924868444
271 H11 Val(1S) 0.488331091 - 0.120769653
272 H11 Ryd(3S) 0.002306088 - 1.774505724
273 H11 Ryd(2S) 0.000170499 - 1.570076274
274 H11 Ryd(2p) 0.000476965 - 2.631801533
275 H11 Ryd(2p) 0.000282129 - 2.783989089
276 H11 Ryd(2p) 0.000536553 - 1.971456748
277 H12 Val(1S) 0.776869621 - 0.044552152
278 H12 Ryd(2S) 0.000879633 - 1.246645656
279 H12 Ryd(3S) 0.000152379 - 1.766356313
280 H12 Ryd(2p) 0.000414410 - 2.907062325
281 H12 Ryd(2p) 0.000045077 - 2.602892756
282 H12 Ryd(2p) 0.000221467 - 1.950447320
283 H13 Val(1S) 0.791592505 - 0.039689807
284 H13 Ryd(2S) 0.000474973 - 1.040417712
285 H13 Ryd(3S) 0.000153243 - 2.014365140
286 H13 Ryd(2p) 0.000143179 - 2.635385555
287 H13 Ryd(2p) 0.000319837 - 2.810999681
288 H13 Ryd(2p) 0.000191115 - 1.907278560
289 H14 Val(1S) 0.789483007 - 0.043891266
290 H14 Ryd(2S) 0.000518523 - 1.074499451
291 H14 Ryd(3S) 0.000149276 - 1.999373003
292 H14 Ryd(2p) 0.000146569 - 2.651509614
293 H14 Ryd(2p) 0.000296788 - 2.811365815
294 H14 Ryd(2p) 0.000218968 - 1.918910182
295 H15 Val(1S) 0.776258336 - 0.050112265
296 H15 Ryd(3S) 0.000748460 - 1.617289601
297 H15 Ryd(2S) 0.000120138 - 1.452318915
298 H15 Ryd(2p) 0.000384831 - 2.942119845
299 H15 Ryd(2p) 0.000063991 - 2.617744922
300 H15 Ryd(2p) 0.000204855 - 1.928351926
301 O16 Cor(1S) 1.999719756 - -18.875115425
302 O16 Val(2S) 1.704394212 - -0.915082860
303 O16 Ryd(3S) 0.000386479 - 1.384978012
304 O16 Ryd(4S) 0.000284066 - 1.978334435
305 O16 Ryd(5S) 0.000000393 - 49.603052818
306 O16 Val(2p) 1.767174091 - -0.298475110
307 O16 Ryd(3p) 0.001602754 - 0.885542468
308 O16 Ryd(4p) 0.000454549 - 1.165223709
309 O16 Ryd(5p) 0.000024467 - 5.293718774
310 O16 Val(2p) 1.638026038 - -0.317331796
311 O16 Ryd(3p) 0.001222091 - 0.624663246
312 O16 Ryd(4p) 0.000168913 - 1.225781233
313 O16 Ryd(5p) 0.000067101 - 5.527549302
314 O16 Val(2p) 1.524957289 - -0.281516248
315 O16 Ryd(3p) 0.002099298 - 0.516107434
316 O16 Ryd(4p) 0.000207568 - 0.926497830
317 O16 Ryd(5p) 0.000003469 - 4.979633742
318 O16 Ryd(3d) 0.006944793 - 1.953847436
319 O16 Ryd(4d) 0.000054107 - 7.027763263
320 O16 Ryd(3d) 0.001110395 - 1.495909273
321 O16 Ryd(4d) 0.000014999 - 6.761967850
322 O16 Ryd(3d) 0.004805213 - 1.559877387
323 O16 Ryd(4d) 0.000037926 - 6.831520318
324 O16 Ryd(3d) 0.005038109 - 1.950605928
325 O16 Ryd(4d) 0.000057034 - 7.016685698
326 O16 Ryd(3d) 0.002294569 - 1.738605424
327 O16 Ryd(4d) 0.000013395 - 6.894235520
328 H17 Val(1S) 0.811944024 - 0.001108004
329 H17 Ryd(2S) 0.000319895 - 0.492206249
330 H17 Ryd(3S) 0.000147015 - 2.209863786
331 H17 Ryd(2p) 0.000491012 - 2.771516803
332 H17 Ryd(2p) 0.000118587 - 1.870542996
333 H17 Ryd(2p) 0.000098187 - 1.799628358
334 H18 Val(1S) 0.809686222 - 0.002788101
335 H18 Ryd(2S) 0.000917787 - 0.598401852
336 H18 Ryd(3S) 0.000179604 - 2.179880241
337 H18 Ryd(2p) 0.000200657 - 1.899732685
338 H18 Ryd(2p) 0.000179644 - 2.167749071
339 H18 Ryd(2p) 0.000378148 - 2.458236602
340 H19 Val(1S) 0.809686222 - 0.002788101
341 H19 Ryd(2S) 0.000917787 - 0.598401852
342 H19 Ryd(3S) 0.000179604 - 2.179880241
343 H19 Ryd(2p) 0.000200657 - 1.899732685
344 H19 Ryd(2p) 0.000179644 - 2.167749071
345 H19 Ryd(2p) 0.000378148 - 2.458236602

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(20.88%)p3.78(78.98%)d0.01(0.14%) 0.617977398 - -0.094709486
2 BD(1)O2(C1) 2s(28.23%)p2.54(71.56%)d0.01(0.21%) 1.388771286 - -0.497976907
3 BD(1)C1(H17) 1s(25.81%)p2.87(74.12%)d0.00(0.06%) 1.188668195 - -0.168102597
4 BD(1)H17(C1) 17s(99.94%)p0.00(0.06%) 0.812421914 - 0.002696446
5 BD(1)C1(H18) 1s(26.73%)p2.74(73.21%)d0.00(0.06%) 1.197400325 - -0.175559532
6 BD(1)H18(C1) 18s(99.95%)p0.00(0.05%) 0.810115025 - 0.004826165
7 BD(1)C1(H19) 1s(26.73%)p2.74(73.21%)d0.00(0.06%) 1.197400325 - -0.175559532
8 BD(1)H19(C1) 19s(99.95%)p0.00(0.05%) 0.810115025 - 0.004826165
9 BD(1)O2(C3) 2s(33.58%)p1.97(66.16%)d0.01(0.26%) 1.394338375 - -0.526560033
10 BD(1)C3(O2) 3s(27.36%)p2.65(72.52%)d0.00(0.12%) 0.685717157 - -0.070790374
11 BD(1)C3(C4) 3s(39.81%)p1.51(60.14%)d0.00(0.05%) 0.987250782 - -0.122369714
12 BD(1)C4(C3) 4s(30.12%)p2.32(69.80%)d0.00(0.08%) 1.039244523 - -0.138568280
13 BD(1)C3(O16) 3s(32.75%)p2.05(67.16%)d0.00(0.09%) 0.708239314 - -0.021260333
14 BD(1)O16(C3) 16s(39.99%)p1.49(59.52%)d0.01(0.49%) 1.307504769 - -0.507740819
15 BD(2)C3(O16) 3s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.766809345 - -0.142539402
16 BD(2)O16(C3) 16s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.530685709 - -0.283757102
17 BD(1)C4(C5) 4s(36.12%)p1.77(63.80%)d0.00(0.08%) 1.031727420 - -0.095803566
18 BD(1)C5(C4) 5s(34.46%)p1.90(65.43%)d0.00(0.11%) 0.959907783 - -0.061883229
19 BD(1)C4(C9) 4s(33.61%)p1.97(66.29%)d0.00(0.10%) 1.024526672 - -0.096917007
20 BD(1)C9(C4) 9s(37.06%)p1.70(62.89%)d0.00(0.05%) 0.983376878 - -0.080111061
21 BD(2)C4(C9) 4s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.135015375 - -0.131867753
22 BD(2)C9(C4) 9s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.915059520 - -0.125736097
23 BD(1)C5(C6) 5s(36.85%)p1.71(63.06%)d0.00(0.10%) 1.004397451 - -0.068816649
24 BD(1)C6(C5) 6s(35.77%)p1.79(64.11%)d0.00(0.12%) 0.989210003 - -0.061800121
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.949975085 - -0.118262546
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.044979089 - -0.118007327
27 BD(1)C5(H15) 5s(28.57%)p2.50(71.38%)d0.00(0.05%) 1.214391559 - -0.141470976
28 BD(1)H15(C5) 15s(99.96%)p0.00(0.04%) 0.776584559 - 0.052587624
29 BD(1)C6(C7) 6s(35.16%)p1.84(64.73%)d0.00(0.12%) 0.995645014 - -0.071630263
30 BD(1)C7(C6) 7s(35.79%)p1.79(64.10%)d0.00(0.11%) 0.999528408 - -0.074335545
31 BD(1)C6(H14) 6s(28.95%)p2.45(71.00%)d0.00(0.04%) 1.203297566 - -0.136911216
32 BD(1)H14(C6) 14s(99.96%)p0.00(0.04%) 0.789831481 - 0.045918779
33 BD(1)C7(C8) 7s(35.90%)p1.78(63.99%)d0.00(0.11%) 0.988705227 - -0.066761298
34 BD(1)C8(C7) 8s(36.72%)p1.72(63.17%)d0.00(0.11%) 1.002270465 - -0.068619642
35 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.953571487 - -0.119336174
36 BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.046849881 - -0.120024700
37 BD(1)C7(H13) 7s(28.19%)p2.55(71.77%)d0.00(0.05%) 1.201059068 - -0.139335583
38 BD(1)H13(C7) 13s(99.96%)p0.00(0.04%) 0.791948317 - 0.041717923
39 BD(1)C8(C9) 8s(34.04%)p1.93(65.82%)d0.00(0.14%) 0.984414451 - -0.074208838
40 BD(1)C9(C8) 9s(37.10%)p1.69(62.86%)d0.00(0.05%) 1.015768513 - -0.091988441
41 BD(1)C8(H12) 8s(29.12%)p2.43(70.84%)d0.00(0.04%) 1.212464618 - -0.142502938
42 BD(1)H12(C8) 12s(99.96%)p0.00(0.04%) 0.777228966 - 0.046930951
43 BD(1)C9(O10) 9s(25.54%)p2.91(74.33%)d0.00(0.12%) 0.684921041 - -0.070435192
44 BD(1)O10(C9) 10s(34.11%)p1.92(65.60%)d0.01(0.29%) 1.328704047 - -0.488899434
45 BD(1)O10(H11) 10s(24.05%)p3.14(75.56%)d0.02(0.39%) 1.545221923 - -0.472297020
46 BD(1)H11(O10) 11s(99.92%)p0.00(0.08%) 0.488463442 - 0.134510864
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999233533 - -10.113340893
48 CR(1)O2 s(100.00%) 1.999708107 - -18.986150962
49 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999223817 - -10.199678951
50 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998828260 - -10.053397266
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999106388 - -10.042138872
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999146844 - -10.032407280
53 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999168699 - -10.044778536
54 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999054711 - -10.032432705
55 CR(1)C9 s(100.00%)p0.00(0.00%) 1.998807991 - -10.119579737
56 CR(1)O10 s(100.00%)p0.00(0.00%) 1.999736489 - -18.925489012
57 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999719137 - -18.875898723
58 LP(1)O2 s(38.15%)p1.62(61.71%)d0.00(0.14%) 1.964001628 - -0.583886836
59 LP(2)O2 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.791080553 - -0.344608432
60 LP(1)O10 s(41.79%)p1.39(58.06%)d0.00(0.14%) 1.976005533 - -0.589230629
61 LP(2)O10 s(0.00%)p1.00(99.79%)d0.00(0.21%) 1.825452700 - -0.318994934
62 LP(1)O16 s(58.85%)p0.70(41.05%)d0.00(0.10%) 1.971411606 - -0.718230683
63 LP(2)O16 s(1.13%)p87.38(98.58%)d0.26(0.29%) 1.845951229 - -0.304824106
64 RY*(1)C1 s(17.71%)p3.61(63.93%)d1.04(18.36%) 0.003344374 - 0.987465549
65 RY*(2)C1 s(0.00%)p1.00(34.26%)d1.92(65.74%) 0.001664769 - 1.443665159
66 RY*(3)C1 s(6.27%)p14.71(92.25%)d0.24(1.48%) 0.001591871 - 0.819882314
67 RY*(4)C1 s(35.06%)p0.88(30.80%)d0.97(34.14%) 0.000408235 - 1.298559767
68 RY*(5)C1 s(9.01%)p3.50(31.49%)d6.61(59.50%) 0.000317040 - 2.042422249
69 RY*(6)C1 s(0.00%)p1.00(82.91%)d0.21(17.09%) 0.000140087 - 0.829302437
70 RY*(7)C1 s(0.00%)p1.00(29.25%)d2.42(70.75%) 0.000064612 - 1.467517687
71 RY*(8)C1 s(28.78%)p1.85(53.28%)d0.62(17.95%) 0.000033819 - 1.131133029
72 RY*(9)C1 s(32.37%)p1.24(40.06%)d0.85(27.57%) 0.000032558 - 1.381096823
73 RY*(10)C1 s(43.49%)p0.65(28.45%)d0.65(28.06%) 0.000002917 - 1.683629861
74 RY*(11)C1 s(0.35%)p99.99(95.62%)d11.55(4.03%) 0.000005716 - 2.415868140
75 RY*(12)C1 s(0.00%)p1.00(95.76%)d0.04(4.24%) 0.000000593 - 2.721296052
76 RY*(13)C1 s(98.80%)p0.01(1.17%)d0.00(0.02%) 0.000000481 - 23.132903408
77 RY*(14)C1 s(3.92%)p2.07(8.10%)d22.47(87.99%) 0.000005914 - 2.686594670
78 RY*(15)C1 s(0.00%)p1.00(8.74%)d10.44(91.26%) 0.000000378 - 2.938672589
79 RY*(16)C1 s(16.74%)p2.52(42.27%)d2.45(40.99%) 0.000002874 - 1.396758996
80 RY*(17)C1 s(0.00%)p1.00(48.50%)d1.06(51.50%) 0.000001453 - 1.814839599
81 RY*(18)C1 s(0.00%)p1.00(0.64%)d99.99(99.36%) 0.000000106 - 2.293997124
82 RY*(19)C1 s(3.97%)p23.15(91.92%)d1.04(4.11%) 0.000005005 - 2.131009654
83 RY*(20)C1 s(0.10%)p99.99(11.45%)d99.99(88.44%) 0.000004217 - 2.419428170
84 RY*(21)C1 s(1.22%)p5.95(7.26%)d75.03(91.52%) 0.000001305 - 2.558654003
85 RY*(22)C1 s(2.06%)p1.15(2.36%)d46.47(95.58%) 0.000001718 - 2.635350483
86 RY*(1)O2 s(0.00%)p1.00(97.34%)d0.03(2.66%) 0.002624502 - 0.782398395
87 RY*(2)O2 s(14.22%)p5.44(77.32%)d0.60(8.47%) 0.002527509 - 0.896083192
88 RY*(3)O2 s(25.64%)p2.80(71.90%)d0.10(2.46%) 0.001124588 - 0.990805425
89 RY*(4)O2 s(7.29%)p11.50(83.84%)d1.22(8.87%) 0.000817954 - 1.345390966
90 RY*(5)O2 s(25.71%)p2.44(62.64%)d0.45(11.64%) 0.000502961 - 1.657878662
91 RY*(6)O2 s(0.00%)p1.00(53.83%)d0.86(46.17%) 0.000382047 - 1.142637017
92 RY*(7)O2 s(21.68%)p2.15(46.64%)d1.46(31.68%) 0.000289940 - 1.600782707
93 RY*(8)O2 s(6.49%)p3.27(21.20%)d11.14(72.32%) 0.000168475 - 2.474264560
94 RY*(9)O2 s(56.74%)p0.36(20.62%)d0.40(22.64%) 0.000105170 - 1.811980950
95 RY*(10)O2 s(0.00%)p1.00(14.68%)d5.81(85.32%) 0.000089698 - 5.462632718
96 RY*(11)O2 s(19.88%)p1.41(27.95%)d2.62(52.17%) 0.000064531 - 1.665611784
97 RY*(12)O2 s(0.00%)p1.00(34.06%)d1.94(65.94%) 0.000025107 - 2.078882682
98 RY*(13)O2 s(1.97%)p3.98(7.83%)d45.84(90.20%) 0.000020424 - 1.725050134
99 RY*(14)O2 s(2.33%)p1.55(3.61%)d40.37(94.06%) 0.000002611 - 6.521414595
100 RY*(15)O2 s(0.00%)p1.00(0.65%)d99.99(99.35%) 0.000001758 - 1.884473036
101 RY*(16)O2 s(99.91%)p0.00(0.03%)d0.00(0.06%) 0.000000078 - 49.493618101
102 RY*(17)O2 s(13.56%)p5.74(77.89%)d0.63(8.54%) 0.000002422 - 4.488304207
103 RY*(18)O2 s(0.00%)p1.00(0.74%)d99.99(99.26%) 0.000000005 - 6.478772157
104 RY*(19)O2 s(0.00%)p1.00(98.91%)d0.01(1.09%) 0.000000022 - 4.920877134
105 RY*(20)O2 s(3.67%)p0.44(1.60%)d25.79(94.72%) 0.000003227 - 6.039090705
106 RY*(21)O2 s(0.75%)p99.99(97.41%)d2.46(1.84%) 0.000004537 - 5.020036095
107 RY*(22)O2 s(0.20%)p0.38(0.08%)d99.99(99.72%) 0.000000453 - 6.833294747
108 RY*(1)C3 s(4.45%)p21.44(95.34%)d0.05(0.22%) 0.017060705 - 1.201059563
109 RY*(2)C3 s(9.94%)p7.84(77.94%)d1.22(12.12%) 0.004586442 - 1.560719434
110 RY*(3)C3 s(0.00%)p1.00(7.17%)d12.94(92.83%) 0.002674185 - 2.503653655
111 RY*(4)C3 s(4.75%)p3.09(14.69%)d16.97(80.57%) 0.002311017 - 2.883823425
112 RY*(5)C3 s(0.00%)p1.00(12.87%)d6.77(87.13%) 0.001199520 - 1.917317691
113 RY*(6)C3 s(41.45%)p0.32(13.30%)d1.09(45.25%) 0.000668319 - 2.376690017
114 RY*(7)C3 s(28.30%)p0.97(27.41%)d1.57(44.29%) 0.000639267 - 2.098185586
115 RY*(8)C3 s(20.15%)p2.07(41.67%)d1.90(38.19%) 0.000237400 - 2.667178510
116 RY*(9)C3 s(0.00%)p1.00(81.25%)d0.23(18.75%) 0.000237003 - 0.814026158
117 RY*(10)C3 s(20.34%)p2.24(45.64%)d1.67(34.03%) 0.000145308 - 6.586251471
118 RY*(11)C3 s(18.53%)p3.26(60.34%)d1.14(21.13%) 0.000091368 - 2.202376746
119 RY*(12)C3 s(0.00%)p1.00(93.67%)d0.07(6.33%) 0.000077600 - 0.859932527
120 RY*(13)C3 s(43.12%)p1.14(48.98%)d0.18(7.90%) 0.000048859 - 7.729252036
121 RY*(14)C3 s(0.77%)p1.47(1.13%)d99.99(98.10%) 0.000008805 - 3.352520257
122 RY*(15)C3 s(1.97%)p43.00(84.73%)d6.75(13.30%) 0.000014763 - 1.701110164
123 RY*(16)C3 s(41.81%)p0.17(7.06%)d1.22(51.13%) 0.000014544 - 4.396715245
124 RY*(17)C3 s(23.70%)p2.88(68.17%)d0.34(8.13%) 0.000012148 - 4.582404331
125 RY*(18)C3 s(0.00%)p1.00(4.16%)d23.02(95.84%) 0.000007497 - 2.835718876
126 RY*(19)C3 s(0.00%)p1.00(95.82%)d0.04(4.18%) 0.000001516 - 2.429785653
127 RY*(20)C3 s(13.22%)p0.97(12.80%)d5.60(73.99%) 0.000005524 - 2.639012154
128 RY*(21)C3 s(27.61%)p0.04(1.00%)d2.59(71.39%) 0.000003022 - 6.421901404
129 RY*(22)C3 s(0.00%)p1.00(5.22%)d18.15(94.78%) 0.000003443 - 2.741238041
130 RY*(1)C4 s(0.25%)p99.99(92.90%)d27.85(6.86%) 0.005693863 - 1.479513070
131 RY*(2)C4 s(0.52%)p99.99(92.46%)d13.51(7.02%) 0.005659836 - 1.581424438
132 RY*(3)C4 s(0.00%)p1.00(88.46%)d0.13(11.54%) 0.000964343 - 0.733315570
133 RY*(4)C4 s(79.90%)p0.05(3.60%)d0.21(16.50%) 0.000841805 - 1.028384568
134 RY*(5)C4 s(0.23%)p35.24(8.24%)d99.99(91.53%) 0.000734072 - 2.424177953
135 RY*(6)C4 s(17.25%)p0.38(6.55%)d4.42(76.21%) 0.000685640 - 2.288872863
136 RY*(7)C4 s(0.00%)p1.00(8.62%)d10.60(91.38%) 0.000625131 - 1.400558857
137 RY*(8)C4 s(0.00%)p1.00(6.59%)d14.17(93.41%) 0.000403812 - 1.121648054
138 RY*(9)C4 s(1.91%)p30.28(57.89%)d21.03(40.20%) 0.000220250 - 2.912035917
139 RY*(10)C4 s(0.00%)p1.00(2.94%)d33.07(97.06%) 0.000137757 - 2.934137519
140 RY*(11)C4 s(0.56%)p47.80(26.92%)d99.99(72.52%) 0.000132283 - 3.056006040
141 RY*(12)C4 s(0.00%)p1.00(11.15%)d7.96(88.85%) 0.000116177 - 2.947814753
142 RY*(13)C4 s(32.28%)p1.27(40.88%)d0.83(26.84%) 0.000117382 - 2.943904585
143 RY*(14)C4 s(2.69%)p12.66(34.00%)d23.57(63.31%) 0.000084781 - 3.082239598
144 RY*(15)C4 s(5.83%)p15.11(88.08%)d1.04(6.09%) 0.000047393 - 1.211096460
145 RY*(16)C4 s(2.72%)p14.60(39.68%)d21.19(57.60%) 0.000050538 - 3.564361809
146 RY*(17)C4 s(49.05%)p0.24(11.89%)d0.80(39.07%) 0.000025326 - 3.201750569
147 RY*(18)C4 s(4.17%)p21.21(88.53%)d1.75(7.30%) 0.000019384 - 1.859662674
148 RY*(19)C4 s(92.48%)p0.06(5.78%)d0.02(1.74%) 0.000006390 - 18.843192545
149 RY*(20)C4 s(0.00%)p1.00(83.82%)d0.19(16.18%) 0.000004775 - 0.764742080
150 RY*(21)C4 s(0.00%)p1.00(98.44%)d0.02(1.56%) 0.000000339 - 2.750064621
151 RY*(22)C4 s(10.31%)p0.26(2.72%)d8.43(86.97%) 0.000002255 - 3.257496483
152 RY*(1)C5 s(0.16%)p99.99(91.12%)d53.43(8.72%) 0.005960805 - 1.377829958
153 RY*(2)C5 s(0.06%)p99.99(98.05%)d29.19(1.88%) 0.002383591 - 1.205879232
154 RY*(3)C5 s(0.00%)p1.00(78.03%)d0.28(21.97%) 0.000999249 - 0.534007584
155 RY*(4)C5 s(59.48%)p0.17(10.16%)d0.51(30.36%) 0.000781112 - 2.030406858
156 RY*(5)C5 s(0.46%)p99.99(50.79%)d99.99(48.75%) 0.000636675 - 1.955274845
157 RY*(6)C5 s(0.00%)p1.00(2.21%)d44.31(97.79%) 0.000498925 - 2.718558573
158 RY*(7)C5 s(5.67%)p2.22(12.56%)d14.43(81.77%) 0.000254141 - 2.337394102
159 RY*(8)C5 s(19.32%)p0.61(11.82%)d3.56(68.86%) 0.000170307 - 1.750891302
160 RY*(9)C5 s(0.00%)p1.00(20.84%)d3.80(79.16%) 0.000171197 - 1.105161097
161 RY*(10)C5 s(23.58%)p2.00(47.21%)d1.24(29.21%) 0.000088112 - 1.788871245
162 RY*(11)C5 s(25.22%)p1.63(41.00%)d1.34(33.77%) 0.000096589 - 1.876755827
163 RY*(12)C5 s(17.42%)p3.76(65.46%)d0.98(17.12%) 0.000049193 - 2.295528134
164 RY*(13)C5 s(0.00%)p1.00(88.88%)d0.13(11.12%) 0.000020344 - 0.501033415
165 RY*(14)C5 s(2.51%)p24.81(62.16%)d14.10(35.33%) 0.000021078 - 2.603918913
166 RY*(15)C5 s(0.00%)p1.00(3.86%)d24.93(96.14%) 0.000013405 - 1.776552664
167 RY*(16)C5 s(2.38%)p7.81(18.59%)d33.21(79.03%) 0.000018823 - 3.547796187
168 RY*(17)C5 s(49.93%)p0.09(4.66%)d0.91(45.42%) 0.000021179 - 3.598508800
169 RY*(18)C5 s(0.00%)p1.00(97.93%)d0.02(2.07%) 0.000000026 - 2.825869498
170 RY*(19)C5 s(83.37%)p0.09(7.50%)d0.11(9.12%) 0.000004095 - 17.455638418
171 RY*(20)C5 s(0.00%)p1.00(8.29%)d11.06(91.71%) 0.000000157 - 2.985555026
172 RY*(21)C5 s(9.01%)p8.43(76.02%)d1.66(14.97%) 0.000008444 - 3.592541594
173 RY*(22)C5 s(1.56%)p1.93(3.02%)d61.14(95.42%) 0.000001320 - 3.367950698
174 RY*(1)C6 s(0.26%)p99.99(89.87%)d38.53(9.87%) 0.006154272 - 1.274162417
175 RY*(2)C6 s(0.11%)p99.99(99.69%)d1.74(0.20%) 0.002167077 - 1.308119226
176 RY*(3)C6 s(0.00%)p1.00(80.82%)d0.24(19.18%) 0.001194023 - 0.464914732
177 RY*(4)C6 s(36.60%)p0.63(23.24%)d1.10(40.16%) 0.000662935 - 1.696520152
178 RY*(5)C6 s(16.54%)p1.70(28.09%)d3.35(55.37%) 0.000501994 - 2.030579114
179 RY*(6)C6 s(0.00%)p1.00(0.64%)d99.99(99.36%) 0.000293747 - 3.038279958
180 RY*(7)C6 s(50.10%)p0.28(14.01%)d0.72(35.89%) 0.000180534 - 2.619511657
181 RY*(8)C6 s(32.44%)p0.11(3.41%)d1.98(64.14%) 0.000120776 - 1.650052855
182 RY*(9)C6 s(0.00%)p1.00(18.99%)d4.26(81.01%) 0.000060657 - 1.133040052
183 RY*(10)C6 s(22.88%)p0.86(19.77%)d2.51(57.35%) 0.000055334 - 1.743315413
184 RY*(11)C6 s(7.19%)p10.12(72.69%)d2.80(20.12%) 0.000045072 - 2.901930815
185 RY*(12)C6 s(5.25%)p2.78(14.63%)d15.25(80.11%) 0.000023769 - 2.804472268
186 RY*(13)C6 s(6.37%)p13.69(87.27%)d1.00(6.35%) 0.000032892 - 2.817096023
187 RY*(14)C6 s(18.86%)p0.80(15.00%)d3.51(66.14%) 0.000005993 - 2.671545722
188 RY*(15)C6 s(0.00%)p1.00(8.16%)d11.25(91.84%) 0.000000658 - 1.229721500
189 RY*(16)C6 s(0.49%)p99.99(58.41%)d83.39(41.10%) 0.000010188 - 1.921613506
190 RY*(17)C6 s(0.00%)p1.00(90.81%)d0.10(9.19%) 0.000001853 - 0.402918296
191 RY*(18)C6 s(0.00%)p1.00(1.36%)d72.54(98.64%) 0.000000030 - 3.273394449
192 RY*(19)C6 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.000000469 - 2.799712712
193 RY*(20)C6 s(85.93%)p0.13(11.25%)d0.03(2.82%) 0.000000715 - 18.171290650
194 RY*(21)C6 s(15.44%)p3.84(59.27%)d1.64(25.29%) 0.000001320 - 2.684656389
195 RY*(22)C6 s(1.65%)p2.16(3.56%)d57.59(94.79%) 0.000001391 - 3.441969017
196 RY*(1)C7 s(0.42%)p99.99(89.45%)d24.00(10.13%) 0.006223433 - 1.266739081
197 RY*(2)C7 s(0.13%)p99.99(98.79%)d8.54(1.08%) 0.002275862 - 1.305910967
198 RY*(3)C7 s(27.84%)p0.73(20.40%)d1.86(51.75%) 0.000723724 - 1.561719639
199 RY*(4)C7 s(0.00%)p1.00(52.74%)d0.90(47.26%) 0.000658665 - 1.407179144
200 RY*(5)C7 s(14.67%)p2.05(30.09%)d3.77(55.24%) 0.000603390 - 1.822582151
201 RY*(6)C7 s(0.00%)p1.00(16.83%)d4.94(83.17%) 0.000419589 - 1.674744844
202 RY*(7)C7 s(50.79%)p0.27(13.80%)d0.70(35.41%) 0.000214470 - 2.590489130
203 RY*(8)C7 s(40.72%)p0.13(5.28%)d1.33(54.00%) 0.000128553 - 2.058021495
204 RY*(9)C7 s(0.53%)p99.99(90.45%)d16.98(9.02%) 0.000053135 - 2.673588928
205 RY*(10)C7 s(0.00%)p1.00(34.78%)d1.87(65.22%) 0.000051008 - 1.472145148
206 RY*(11)C7 s(15.55%)p0.51(8.01%)d4.91(76.44%) 0.000058903 - 1.815673367
207 RY*(12)C7 s(6.84%)p6.73(46.09%)d6.88(47.07%) 0.000037052 - 2.331102286
208 RY*(13)C7 s(1.70%)p36.67(62.39%)d21.11(35.91%) 0.000003264 - 1.430117019
209 RY*(14)C7 s(27.65%)p0.62(17.04%)d2.00(55.31%) 0.000004809 - 2.860575986
210 RY*(15)C7 s(9.66%)p8.11(78.32%)d1.24(12.01%) 0.000012666 - 2.866029268
211 RY*(16)C7 s(93.72%)p0.05(4.25%)d0.02(2.03%) 0.000001595 - 19.167126335
212 RY*(17)C7 s(0.00%)p1.00(85.36%)d0.17(14.64%) 0.000000219 - 0.530658910
213 RY*(18)C7 s(0.00%)p1.00(1.05%)d94.15(98.95%) 0.000000023 - 3.311232971
214 RY*(19)C7 s(0.00%)p1.00(98.32%)d0.02(1.68%) 0.000000013 - 2.778678887
215 RY*(20)C7 s(7.39%)p4.64(34.27%)d7.90(58.34%) 0.000008286 - 2.660524685
216 RY*(21)C7 s(0.00%)p1.00(10.96%)d8.12(89.04%) 0.000000708 - 1.139572995
217 RY*(22)C7 s(2.50%)p0.60(1.50%)d38.35(95.99%) 0.000000768 - 3.431939037
218 RY*(1)C8 s(0.13%)p99.99(89.58%)d77.66(10.29%) 0.006228618 - 1.333351491
219 RY*(2)C8 s(0.46%)p99.99(97.71%)d4.02(1.84%) 0.002889916 - 1.103581343
220 RY*(3)C8 s(0.00%)p1.00(93.18%)d0.07(6.82%) 0.000951969 - 0.517949762
221 RY*(4)C8 s(58.60%)p0.10(5.83%)d0.61(35.58%) 0.000940021 - 1.864343229
222 RY*(5)C8 s(11.25%)p4.16(46.84%)d3.73(41.91%) 0.000464825 - 1.261602977
223 RY*(6)C8 s(0.00%)p1.00(0.89%)d99.99(99.11%) 0.000317743 - 1.778754897
224 RY*(7)C8 s(0.00%)p1.00(19.18%)d4.21(80.82%) 0.000237495 - 1.751915994
225 RY*(8)C8 s(4.98%)p9.28(46.22%)d9.80(48.80%) 0.000241440 - 2.560663480
226 RY*(9)C8 s(42.20%)p0.47(19.64%)d0.90(38.16%) 0.000084231 - 2.163588050
227 RY*(10)C8 s(19.23%)p3.01(57.80%)d1.19(22.97%) 0.000075132 - 2.214599415
228 RY*(11)C8 s(6.57%)p3.87(25.46%)d10.34(67.97%) 0.000049757 - 1.652766519
229 RY*(12)C8 s(2.91%)p10.97(31.91%)d22.40(65.18%) 0.000037199 - 3.524718039
230 RY*(13)C8 s(26.80%)p2.27(60.73%)d0.47(12.47%) 0.000017680 - 1.349304086
231 RY*(14)C8 s(89.16%)p0.11(9.92%)d0.01(0.92%) 0.000001129 - 19.495968170
232 RY*(15)C8 s(11.44%)p4.16(47.65%)d3.57(40.91%) 0.000009952 - 3.243091752
233 RY*(16)C8 s(0.00%)p1.00(0.37%)d99.99(99.63%) 0.000010616 - 1.647388027
234 RY*(17)C8 s(0.00%)p1.00(85.32%)d0.17(14.68%) 0.000001479 - 0.568388377
235 RY*(18)C8 s(0.00%)p1.00(2.08%)d47.18(97.92%) 0.000000012 - 3.306128635
236 RY*(19)C8 s(0.00%)p1.00(99.03%)d0.01(0.97%) 0.000000714 - 2.798039430
237 RY*(20)C8 s(22.97%)p0.22(4.99%)d3.14(72.04%) 0.000006638 - 2.959794098
238 RY*(21)C8 s(3.08%)p17.20(52.99%)d14.26(43.93%) 0.000005866 - 2.058371237
239 RY*(22)C8 s(0.35%)p8.26(2.91%)d99.99(96.74%) 0.000001926 - 3.463274365
240 RY*(1)C9 s(1.38%)p70.11(97.03%)d1.15(1.59%) 0.007831928 - 1.211237584
241 RY*(2)C9 s(1.60%)p56.88(91.29%)d4.43(7.10%) 0.003496406 - 1.479492630
242 RY*(3)C9 s(9.39%)p2.31(21.65%)d7.34(68.96%) 0.002284131 - 1.806249786
243 RY*(4)C9 s(0.00%)p1.00(19.71%)d4.07(80.29%) 0.001702421 - 1.783840582
244 RY*(5)C9 s(17.71%)p2.37(42.03%)d2.27(40.26%) 0.000783915 - 2.575552194
245 RY*(6)C9 s(19.45%)p0.79(15.34%)d3.35(65.21%) 0.000653071 - 2.154464042
246 RY*(7)C9 s(0.00%)p1.00(4.56%)d20.93(95.44%) 0.000556421 - 2.491030187
247 RY*(8)C9 s(2.60%)p2.34(6.09%)d35.12(91.31%) 0.000418154 - 2.343024255
248 RY*(9)C9 s(0.00%)p1.00(69.92%)d0.43(30.08%) 0.000245663 - 1.328370524
249 RY*(10)C9 s(45.30%)p0.37(16.78%)d0.84(37.92%) 0.000221258 - 3.961638654
250 RY*(11)C9 s(12.73%)p1.50(19.05%)d5.36(68.21%) 0.000131204 - 2.605107030
251 RY*(12)C9 s(0.00%)p1.00(13.17%)d6.59(86.83%) 0.000064366 - 1.961193081
252 RY*(13)C9 s(9.28%)p8.95(83.08%)d0.82(7.63%) 0.000050623 - 2.399476488
253 RY*(14)C9 s(23.37%)p1.97(46.14%)d1.30(30.49%) 0.000051363 - 2.682607057
254 RY*(15)C9 s(8.71%)p5.99(52.20%)d4.49(39.08%) 0.000027771 - 3.360254453
255 RY*(16)C9 s(0.00%)p1.00(92.35%)d0.08(7.65%) 0.000011830 - 0.448214447
256 RY*(17)C9 s(8.27%)p7.29(60.24%)d3.81(31.49%) 0.000012933 - 2.447820549
257 RY*(18)C9 s(0.00%)p1.00(2.54%)d38.33(97.46%) 0.000012891 - 1.973813906
258 RY*(19)C9 s(45.50%)p0.47(21.34%)d0.73(33.16%) 0.000020300 - 2.472756537
259 RY*(20)C9 s(12.78%)p0.89(11.40%)d5.93(75.82%) 0.000004135 - 3.123480267
260 RY*(21)C9 s(82.23%)p0.20(16.23%)d0.02(1.53%) 0.000005676 - 15.852202633
261 RY*(22)C9 s(0.00%)p1.00(97.81%)d0.02(2.19%) -0.000000000 - 2.789102010
262 RY*(1)O10 s(13.22%)p6.39(84.51%)d0.17(2.27%) 0.002158789 - 1.006506133
263 RY*(2)O10 s(0.00%)p1.00(94.28%)d0.06(5.72%) 0.002132560 - 0.608631353
264 RY*(3)O10 s(60.25%)p0.54(32.33%)d0.12(7.42%) 0.000594311 - 1.185705210
265 RY*(4)O10 s(5.16%)p9.30(47.95%)d9.10(46.89%) 0.000238018 - 1.468010267
266 RY*(5)O10 s(30.05%)p0.39(11.69%)d1.94(58.27%) 0.000176723 - 1.933173052
267 RY*(6)O10 s(11.96%)p1.74(20.84%)d5.62(67.20%) 0.000168387 - 1.925067054
268 RY*(7)O10 s(0.00%)p1.00(11.52%)d7.68(88.48%) 0.000103239 - 1.673062670
269 RY*(8)O10 s(8.97%)p9.04(81.05%)d1.11(9.98%) 0.000063393 - 2.989928987
270 RY*(9)O10 s(0.00%)p1.00(86.24%)d0.16(13.76%) 0.000038958 - 1.097671925
271 RY*(10)O10 s(2.62%)p34.81(91.34%)d2.30(6.03%) 0.000023360 - 3.143876758
272 RY*(11)O10 s(0.07%)p99.99(26.98%)d99.99(72.95%) 0.000028281 - 2.157234983
273 RY*(12)O10 s(1.40%)p62.47(87.61%)d7.83(10.99%) 0.000011497 - 1.429551169
274 RY*(13)O10 s(99.77%)p0.00(0.21%)d0.00(0.02%) 0.000000036 - 49.551175654
275 RY*(14)O10 s(0.19%)p5.37(1.05%)d99.99(98.76%) 0.000001315 - 7.045460494
276 RY*(15)O10 s(1.09%)p88.41(96.39%)d2.31(2.52%) 0.000004034 - 5.150968927
277 RY*(16)O10 s(0.00%)p1.00(0.99%)d99.86(99.01%) 0.000000052 - 6.680591494
278 RY*(17)O10 s(0.00%)p1.00(3.98%)d24.11(96.02%) 0.000001432 - 1.783171376
279 RY*(18)O10 s(0.00%)p1.00(3.26%)d29.70(96.74%) 0.000000062 - 6.533868906
280 RY*(19)O10 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000000152 - 4.938098141
281 RY*(20)O10 s(0.03%)p99.99(2.70%)d99.99(97.27%) 0.000000934 - 6.555804764
282 RY*(21)O10 s(65.09%)p0.23(15.11%)d0.30(19.79%) 0.000007489 - 1.743523761
283 RY*(22)O10 s(0.18%)p5.55(1.01%)d99.99(98.80%) 0.000000469 - 6.738144099
284 RY*(1)H11 s(95.85%)p0.04(4.15%) 0.002486751 - 1.852884971
285 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000536553 - 1.971456748
286 RY*(3)H11 s(16.24%)p5.16(83.76%) 0.000355368 - 2.290029901
287 RY*(4)H11 s(45.54%)p1.20(54.46%) 0.000233344 - 2.631782913
288 RY*(5)H11 s(42.45%)p1.36(57.55%) 0.000027867 - 1.971933623
289 RY*(1)H12 s(99.55%)p0.00(0.45%) 0.000884548 - 1.257917468
290 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000221467 - 1.950447320
291 RY*(3)H12 s(87.82%)p0.14(12.18%) 0.000169028 - 2.052198693
292 RY*(4)H12 s(0.46%)p99.99(99.54%) 0.000039969 - 2.599921140
293 RY*(5)H12 s(12.22%)p7.19(87.78%) 0.000038609 - 2.610540950
294 RY*(1)H13 s(97.82%)p0.02(2.18%) 0.000484656 - 1.155839807
295 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000191115 - 1.907278560
296 RY*(3)H13 s(93.37%)p0.07(6.63%) 0.000162194 - 2.157386428
297 RY*(4)H13 s(1.85%)p52.93(98.15%) 0.000050966 - 2.564754892
298 RY*(5)H13 s(6.99%)p13.30(93.01%) 0.000037605 - 2.621158845
299 RY*(1)H14 s(98.01%)p0.02(1.99%) 0.000528362 - 1.183385026
300 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000218968 - 1.918910182
301 RY*(3)H14 s(95.83%)p0.04(4.17%) 0.000155269 - 2.107188513
302 RY*(4)H14 s(4.36%)p21.96(95.64%) 0.000038145 - 2.651804999
303 RY*(5)H14 s(1.85%)p53.12(98.15%) 0.000040907 - 2.592341832
304 RY*(1)H15 s(97.92%)p0.02(2.08%) 0.000764957 - 1.675799405
305 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000204855 - 1.928351926
306 RY*(3)H15 s(83.65%)p0.20(16.35%) 0.000135903 - 1.813916017
307 RY*(4)H15 s(5.09%)p18.65(94.91%) 0.000048484 - 2.607122750
308 RY*(5)H15 s(13.39%)p6.47(86.61%) 0.000041853 - 2.530159750
309 RY*(1)O16 s(0.00%)p1.00(97.44%)d0.03(2.56%) 0.002274788 - 0.514497616
310 RY*(2)O16 s(6.39%)p14.10(90.04%)d0.56(3.57%) 0.001957467 - 1.167217299
311 RY*(3)O16 s(11.07%)p6.50(71.92%)d1.54(17.01%) 0.000616244 - 1.001557882
312 RY*(4)O16 s(63.90%)p0.41(25.89%)d0.16(10.21%) 0.000273341 - 2.422184459
313 RY*(5)O16 s(0.00%)p1.00(6.92%)d13.45(93.08%) 0.000220704 - 1.608595797
314 RY*(6)O16 s(0.65%)p28.95(18.95%)d99.99(80.40%) 0.000163877 - 1.901292187
315 RY*(7)O16 s(11.42%)p1.29(14.78%)d6.46(73.80%) 0.000138982 - 1.859365282
316 RY*(8)O16 s(21.47%)p3.10(66.46%)d0.56(12.08%) 0.000064139 - 2.322137959
317 RY*(9)O16 s(0.00%)p1.00(34.09%)d1.93(65.91%) 0.000047675 - 2.717893120
318 RY*(10)O16 s(27.59%)p2.52(69.60%)d0.10(2.82%) 0.000043454 - 1.230611362
319 RY*(11)O16 s(4.79%)p2.05(9.80%)d17.83(85.41%) 0.000044822 - 2.047135803
320 RY*(12)O16 s(0.17%)p99.99(83.14%)d97.26(16.69%) 0.000016772 - 4.737676664
321 RY*(13)O16 s(47.39%)p0.86(40.93%)d0.25(11.68%) 0.000016212 - 1.417851415
322 RY*(14)O16 s(0.24%)p14.46(3.52%)d99.99(96.24%) 0.000000377 - 6.629220833
323 RY*(15)O16 s(2.43%)p39.47(95.77%)d0.74(1.80%) 0.000001736 - 5.038970191
324 RY*(16)O16 s(0.00%)p1.00(3.16%)d30.69(96.84%) 0.000000096 - 6.250723818
325 RY*(17)O16 s(0.00%)p1.00(99.04%)d0.01(0.96%) 0.000000018 - 4.947208073
326 RY*(18)O16 s(0.00%)p1.00(7.78%)d11.85(92.22%) 0.000000297 - 5.811280736
327 RY*(19)O16 s(99.78%)p0.00(0.14%)d0.00(0.08%) 0.000000066 - 49.500236100
328 RY*(20)O16 s(1.48%)p6.39(9.48%)d60.04(89.04%) 0.000002105 - 6.253525511
329 RY*(21)O16 s(0.00%)p1.00(51.94%)d0.93(48.06%) 0.000006871 - 1.223555530
330 RY*(22)O16 s(1.27%)p0.33(0.42%)d77.55(98.31%) 0.000000580 - 6.742293457
331 RY*(1)H17 s(98.42%)p0.02(1.58%) 0.000323808 - 0.501270892
332 RY*(2)H17 s(71.45%)p0.40(28.55%) 0.000184766 - 2.103403029
333 RY*(3)H17 s(0.00%)p1.00(100.00%) 0.000098187 - 1.799628358
334 RY*(4)H17 s(29.21%)p2.42(70.79%) 0.000055473 - 2.238966590
335 RY*(5)H17 s(0.97%)p99.99(99.03%) 0.000034573 - 2.498900882
336 RY*(1)H18 s(98.01%)p0.02(1.99%) 0.000939102 - 0.621578122
337 RY*(2)H18 s(51.98%)p0.92(48.02%) 0.000250294 - 2.070523077
338 RY*(3)H18 s(47.23%)p1.12(52.77%) 0.000101416 - 1.974328344
339 RY*(4)H18 s(2.64%)p36.90(97.36%) 0.000103698 - 1.975013345
340 RY*(5)H18 s(0.19%)p99.99(99.81%) 0.000032526 - 2.660519498
341 RY*(1)H19 s(98.01%)p0.02(1.99%) 0.000939102 - 0.621578122
342 RY*(2)H19 s(51.98%)p0.92(48.02%) 0.000250294 - 2.070523077
343 RY*(3)H19 s(47.23%)p1.12(52.77%) 0.000101416 - 1.974328344
344 RY*(4)H19 s(2.64%)p36.90(97.36%) 0.000103698 - 1.975013344
345 RY*(5)H19 s(0.19%)p99.99(99.81%) 0.000032526 - 2.660519498

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1, 2 1.991173039 - -0.832671640
2 BD(1)C1-H17 3, 4 1.992190130 - -0.543602056
3 BD(1)C1-H18 5, 6 1.994553829 - -0.543526410
4 BD(1)C1-H19 7, 8 1.994553829 - -0.543526410
5 BD(1)O2-C3 9, 10 1.992900284 - -0.948367731
6 BD(1)C3-C4 11, 12 1.973340698 - -0.694415649
7 BD(1)C3-O16 13, 14 1.994791700 - -1.083224208
8 BD(2)C3-O16 15, 16 1.984123749 - -0.402620665
9 BD(1)C4-C5 17, 18 1.970695514 - -0.703376539
10 BD(1)C4-C9 19, 20 1.972858167 - -0.708789615
11 BD(2)C4-C9 21, 22 1.611959513 - -0.265870606
12 BD(1)C5-C6 23, 24 1.978594293 - -0.713473299
13 BD(2)C5-C6 25, 26 1.699292491 - -0.261894183
14 BD(1)C5-H15 27, 28 1.977539369 - -0.524601193
15 BD(1)C6-C7 29, 30 1.978650425 - -0.701220403
16 BD(1)C6-H14 31, 32 1.979143254 - -0.520993149
17 BD(1)C7-C8 33, 34 1.977450167 - -0.714630379
18 BD(2)C7-C8 35, 36 1.700524467 - -0.263298236
19 BD(1)C7-H13 37, 38 1.979467470 - -0.525412043
20 BD(1)C8-C9 39, 40 1.976111045 - -0.708319840
21 BD(1)C8-H12 41, 42 1.976883205 - -0.521109779
22 BD(1)C9-O10 43, 44 1.993764756 - -0.932248238
23 BD(1)O10-H11 45, 46 1.986400325 - -0.738261763
24 CR(1)C1 47 1.999233533 - -10.113340893
25 CR(1)O2 48 1.999708107 - -18.986150962
26 CR(1)C3 49 1.999223817 - -10.199678951
27 CR(1)C4 50 1.998828260 - -10.053397266
28 CR(1)C5 51 1.999106388 - -10.042138872
29 CR(1)C6 52 1.999146844 - -10.032407280
30 CR(1)C7 53 1.999168699 - -10.044778536
31 CR(1)C8 54 1.999054711 - -10.032432705
32 CR(1)C9 55 1.998807991 - -10.119579737
33 CR(1)O10 56 1.999736489 - -18.925489012
34 CR(1)O16 57 1.999719137 - -18.875898723
35 LP(1)O2 58 1.964001628 - -0.583886836
36 LP(2)O2 59 1.791080553 - -0.344608432
37 LP(1)O10 60 1.976005533 - -0.589230629
38 LP(2)O10 61 1.825452700 - -0.318994934
39 LP(1)O16 62 1.971411605 - -0.718230682
40 LP(2)O16 63 1.845951229 - -0.304824106
41 RY*(1)C1 64 0.003344374 - 0.987465549
42 RY*(2)C1 65 0.001664769 - 1.443665159
43 RY*(3)C1 66 0.001591871 - 0.819882314
44 RY*(4)C1 67 0.000408235 - 1.298559767
45 RY*(5)C1 68 0.000317040 - 2.042422249
46 RY*(6)C1 69 0.000140087 - 0.829302437
47 RY*(7)C1 70 0.000064612 - 1.467517687
48 RY*(8)C1 71 0.000033819 - 1.131133029
49 RY*(9)C1 72 0.000032558 - 1.381096823
50 RY*(10)C1 73 0.000002917 - 1.683629861
51 RY*(11)C1 74 0.000005716 - 2.415868140
52 RY*(12)C1 75 0.000000593 - 2.721296052
53 RY*(13)C1 76 0.000000481 - 23.132903408
54 RY*(14)C1 77 0.000005914 - 2.686594670
55 RY*(15)C1 78 0.000000378 - 2.938672589
56 RY*(16)C1 79 0.000002874 - 1.396758996
57 RY*(17)C1 80 0.000001453 - 1.814839599
58 RY*(18)C1 81 0.000000106 - 2.293997124
59 RY*(19)C1 82 0.000005005 - 2.131009654
60 RY*(20)C1 83 0.000004217 - 2.419428170
61 RY*(21)C1 84 0.000001305 - 2.558654003
62 RY*(22)C1 85 0.000001718 - 2.635350483
63 RY*(1)O2 86 0.002624502 - 0.782398395
64 RY*(2)O2 87 0.002527509 - 0.896083192
65 RY*(3)O2 88 0.001124588 - 0.990805425
66 RY*(4)O2 89 0.000817954 - 1.345390966
67 RY*(5)O2 90 0.000502961 - 1.657878662
68 RY*(6)O2 91 0.000382047 - 1.142637017
69 RY*(7)O2 92 0.000289940 - 1.600782707
70 RY*(8)O2 93 0.000168475 - 2.474264560
71 RY*(9)O2 94 0.000105170 - 1.811980950
72 RY*(10)O2 95 0.000089698 - 5.462632718
73 RY*(11)O2 96 0.000064531 - 1.665611784
74 RY*(12)O2 97 0.000025107 - 2.078882682
75 RY*(13)O2 98 0.000020424 - 1.725050134
76 RY*(14)O2 99 0.000002611 - 6.521414595
77 RY*(15)O2 100 0.000001758 - 1.884473036
78 RY*(16)O2 101 0.000000078 - 49.493618101
79 RY*(17)O2 102 0.000002422 - 4.488304207
80 RY*(18)O2 103 0.000000005 - 6.478772157
81 RY*(19)O2 104 0.000000022 - 4.920877134
82 RY*(20)O2 105 0.000003227 - 6.039090705
83 RY*(21)O2 106 0.000004537 - 5.020036095
84 RY*(22)O2 107 0.000000453 - 6.833294747
85 RY*(1)C3 108 0.017060705 - 1.201059563
86 RY*(2)C3 109 0.004586442 - 1.560719434
87 RY*(3)C3 110 0.002674185 - 2.503653655
88 RY*(4)C3 111 0.002311017 - 2.883823425
89 RY*(5)C3 112 0.001199520 - 1.917317691
90 RY*(6)C3 113 0.000668319 - 2.376690017
91 RY*(7)C3 114 0.000639267 - 2.098185586
92 RY*(8)C3 115 0.000237400 - 2.667178510
93 RY*(9)C3 116 0.000237003 - 0.814026158
94 RY*(10)C3 117 0.000145308 - 6.586251471
95 RY*(11)C3 118 0.000091368 - 2.202376746
96 RY*(12)C3 119 0.000077600 - 0.859932527
97 RY*(13)C3 120 0.000048859 - 7.729252036
98 RY*(14)C3 121 0.000008805 - 3.352520257
99 RY*(15)C3 122 0.000014763 - 1.701110164
100 RY*(16)C3 123 0.000014544 - 4.396715245
101 RY*(17)C3 124 0.000012148 - 4.582404331
102 RY*(18)C3 125 0.000007497 - 2.835718876
103 RY*(19)C3 126 0.000001516 - 2.429785653
104 RY*(20)C3 127 0.000005524 - 2.639012154
105 RY*(21)C3 128 0.000003022 - 6.421901404
106 RY*(22)C3 129 0.000003443 - 2.741238041
107 RY*(1)C4 130 0.005693863 - 1.479513070
108 RY*(2)C4 131 0.005659836 - 1.581424438
109 RY*(3)C4 132 0.000964343 - 0.733315570
110 RY*(4)C4 133 0.000841805 - 1.028384568
111 RY*(5)C4 134 0.000734072 - 2.424177953
112 RY*(6)C4 135 0.000685640 - 2.288872863
113 RY*(7)C4 136 0.000625131 - 1.400558857
114 RY*(8)C4 137 0.000403812 - 1.121648054
115 RY*(9)C4 138 0.000220250 - 2.912035917
116 RY*(10)C4 139 0.000137757 - 2.934137519
117 RY*(11)C4 140 0.000132283 - 3.056006040
118 RY*(12)C4 141 0.000116177 - 2.947814753
119 RY*(13)C4 142 0.000117382 - 2.943904585
120 RY*(14)C4 143 0.000084781 - 3.082239598
121 RY*(15)C4 144 0.000047393 - 1.211096460
122 RY*(16)C4 145 0.000050538 - 3.564361809
123 RY*(17)C4 146 0.000025326 - 3.201750569
124 RY*(18)C4 147 0.000019384 - 1.859662674
125 RY*(19)C4 148 0.000006390 - 18.843192545
126 RY*(20)C4 149 0.000004775 - 0.764742080
127 RY*(21)C4 150 0.000000339 - 2.750064621
128 RY*(22)C4 151 0.000002255 - 3.257496483
129 RY*(1)C5 152 0.005960805 - 1.377829958
130 RY*(2)C5 153 0.002383591 - 1.205879232
131 RY*(3)C5 154 0.000999249 - 0.534007584
132 RY*(4)C5 155 0.000781112 - 2.030406858
133 RY*(5)C5 156 0.000636675 - 1.955274845
134 RY*(6)C5 157 0.000498925 - 2.718558573
135 RY*(7)C5 158 0.000254141 - 2.337394102
136 RY*(8)C5 159 0.000170307 - 1.750891302
137 RY*(9)C5 160 0.000171197 - 1.105161097
138 RY*(10)C5 161 0.000088112 - 1.788871245
139 RY*(11)C5 162 0.000096589 - 1.876755827
140 RY*(12)C5 163 0.000049193 - 2.295528134
141 RY*(13)C5 164 0.000020344 - 0.501033415
142 RY*(14)C5 165 0.000021078 - 2.603918913
143 RY*(15)C5 166 0.000013405 - 1.776552664
144 RY*(16)C5 167 0.000018823 - 3.547796187
145 RY*(17)C5 168 0.000021179 - 3.598508800
146 RY*(18)C5 169 0.000000026 - 2.825869498
147 RY*(19)C5 170 0.000004095 - 17.455638418
148 RY*(20)C5 171 0.000000157 - 2.985555026
149 RY*(21)C5 172 0.000008444 - 3.592541594
150 RY*(22)C5 173 0.000001320 - 3.367950698
151 RY*(1)C6 174 0.006154272 - 1.274162417
152 RY*(2)C6 175 0.002167077 - 1.308119226
153 RY*(3)C6 176 0.001194023 - 0.464914732
154 RY*(4)C6 177 0.000662935 - 1.696520152
155 RY*(5)C6 178 0.000501994 - 2.030579114
156 RY*(6)C6 179 0.000293747 - 3.038279958
157 RY*(7)C6 180 0.000180534 - 2.619511657
158 RY*(8)C6 181 0.000120776 - 1.650052855
159 RY*(9)C6 182 0.000060657 - 1.133040052
160 RY*(10)C6 183 0.000055334 - 1.743315413
161 RY*(11)C6 184 0.000045072 - 2.901930815
162 RY*(12)C6 185 0.000023769 - 2.804472268
163 RY*(13)C6 186 0.000032892 - 2.817096023
164 RY*(14)C6 187 0.000005993 - 2.671545722
165 RY*(15)C6 188 0.000000658 - 1.229721500
166 RY*(16)C6 189 0.000010188 - 1.921613506
167 RY*(17)C6 190 0.000001853 - 0.402918296
168 RY*(18)C6 191 0.000000030 - 3.273394449
169 RY*(19)C6 192 0.000000469 - 2.799712712
170 RY*(20)C6 193 0.000000715 - 18.171290650
171 RY*(21)C6 194 0.000001320 - 2.684656389
172 RY*(22)C6 195 0.000001391 - 3.441969017
173 RY*(1)C7 196 0.006223433 - 1.266739081
174 RY*(2)C7 197 0.002275862 - 1.305910967
175 RY*(3)C7 198 0.000723724 - 1.561719639
176 RY*(4)C7 199 0.000658665 - 1.407179144
177 RY*(5)C7 200 0.000603390 - 1.822582151
178 RY*(6)C7 201 0.000419589 - 1.674744844
179 RY*(7)C7 202 0.000214470 - 2.590489130
180 RY*(8)C7 203 0.000128553 - 2.058021495
181 RY*(9)C7 204 0.000053135 - 2.673588928
182 RY*(10)C7 205 0.000051008 - 1.472145148
183 RY*(11)C7 206 0.000058903 - 1.815673367
184 RY*(12)C7 207 0.000037052 - 2.331102286
185 RY*(13)C7 208 0.000003264 - 1.430117019
186 RY*(14)C7 209 0.000004809 - 2.860575986
187 RY*(15)C7 210 0.000012666 - 2.866029268
188 RY*(16)C7 211 0.000001595 - 19.167126335
189 RY*(17)C7 212 0.000000219 - 0.530658910
190 RY*(18)C7 213 0.000000023 - 3.311232971
191 RY*(19)C7 214 0.000000013 - 2.778678887
192 RY*(20)C7 215 0.000008286 - 2.660524685
193 RY*(21)C7 216 0.000000708 - 1.139572995
194 RY*(22)C7 217 0.000000768 - 3.431939037
195 RY*(1)C8 218 0.006228618 - 1.333351491
196 RY*(2)C8 219 0.002889916 - 1.103581343
197 RY*(3)C8 220 0.000951969 - 0.517949762
198 RY*(4)C8 221 0.000940021 - 1.864343229
199 RY*(5)C8 222 0.000464825 - 1.261602977
200 RY*(6)C8 223 0.000317743 - 1.778754897
201 RY*(7)C8 224 0.000237495 - 1.751915994
202 RY*(8)C8 225 0.000241440 - 2.560663480
203 RY*(9)C8 226 0.000084231 - 2.163588050
204 RY*(10)C8 227 0.000075132 - 2.214599415
205 RY*(11)C8 228 0.000049757 - 1.652766519
206 RY*(12)C8 229 0.000037199 - 3.524718039
207 RY*(13)C8 230 0.000017680 - 1.349304086
208 RY*(14)C8 231 0.000001129 - 19.495968170
209 RY*(15)C8 232 0.000009952 - 3.243091752
210 RY*(16)C8 233 0.000010616 - 1.647388027
211 RY*(17)C8 234 0.000001479 - 0.568388377
212 RY*(18)C8 235 0.000000012 - 3.306128635
213 RY*(19)C8 236 0.000000714 - 2.798039430
214 RY*(20)C8 237 0.000006638 - 2.959794098
215 RY*(21)C8 238 0.000005866 - 2.058371237
216 RY*(22)C8 239 0.000001926 - 3.463274365
217 RY*(1)C9 240 0.007831928 - 1.211237584
218 RY*(2)C9 241 0.003496406 - 1.479492630
219 RY*(3)C9 242 0.002284131 - 1.806249786
220 RY*(4)C9 243 0.001702421 - 1.783840582
221 RY*(5)C9 244 0.000783915 - 2.575552194
222 RY*(6)C9 245 0.000653071 - 2.154464042
223 RY*(7)C9 246 0.000556421 - 2.491030187
224 RY*(8)C9 247 0.000418154 - 2.343024255
225 RY*(9)C9 248 0.000245663 - 1.328370524
226 RY*(10)C9 249 0.000221258 - 3.961638654
227 RY*(11)C9 250 0.000131204 - 2.605107030
228 RY*(12)C9 251 0.000064366 - 1.961193081
229 RY*(13)C9 252 0.000050623 - 2.399476488
230 RY*(14)C9 253 0.000051363 - 2.682607057
231 RY*(15)C9 254 0.000027771 - 3.360254453
232 RY*(16)C9 255 0.000011830 - 0.448214447
233 RY*(17)C9 256 0.000012933 - 2.447820549
234 RY*(18)C9 257 0.000012891 - 1.973813906
235 RY*(19)C9 258 0.000020300 - 2.472756537
236 RY*(20)C9 259 0.000004135 - 3.123480267
237 RY*(21)C9 260 0.000005676 - 15.852202633
238 RY*(22)C9 261 -0.000000000 - 2.789102010
239 RY*(1)O10 262 0.002158789 - 1.006506133
240 RY*(2)O10 263 0.002132560 - 0.608631353
241 RY*(3)O10 264 0.000594311 - 1.185705210
242 RY*(4)O10 265 0.000238018 - 1.468010267
243 RY*(5)O10 266 0.000176723 - 1.933173052
244 RY*(6)O10 267 0.000168387 - 1.925067054
245 RY*(7)O10 268 0.000103239 - 1.673062670
246 RY*(8)O10 269 0.000063393 - 2.989928987
247 RY*(9)O10 270 0.000038958 - 1.097671925
248 RY*(10)O10 271 0.000023360 - 3.143876758
249 RY*(11)O10 272 0.000028281 - 2.157234983
250 RY*(12)O10 273 0.000011497 - 1.429551169
251 RY*(13)O10 274 0.000000036 - 49.551175654
252 RY*(14)O10 275 0.000001315 - 7.045460494
253 RY*(15)O10 276 0.000004034 - 5.150968927
254 RY*(16)O10 277 0.000000052 - 6.680591494
255 RY*(17)O10 278 0.000001432 - 1.783171376
256 RY*(18)O10 279 0.000000062 - 6.533868906
257 RY*(19)O10 280 0.000000152 - 4.938098141
258 RY*(20)O10 281 0.000000934 - 6.555804764
259 RY*(21)O10 282 0.000007489 - 1.743523761
260 RY*(22)O10 283 0.000000469 - 6.738144099
261 RY*(1)H11 284 0.002486751 - 1.852884971
262 RY*(2)H11 285 0.000536553 - 1.971456748
263 RY*(3)H11 286 0.000355368 - 2.290029901
264 RY*(4)H11 287 0.000233344 - 2.631782913
265 RY*(5)H11 288 0.000027867 - 1.971933623
266 RY*(1)H12 289 0.000884548 - 1.257917468
267 RY*(2)H12 290 0.000221467 - 1.950447320
268 RY*(3)H12 291 0.000169028 - 2.052198693
269 RY*(4)H12 292 0.000039969 - 2.599921140
270 RY*(5)H12 293 0.000038609 - 2.610540950
271 RY*(1)H13 294 0.000484656 - 1.155839807
272 RY*(2)H13 295 0.000191115 - 1.907278560
273 RY*(3)H13 296 0.000162194 - 2.157386428
274 RY*(4)H13 297 0.000050966 - 2.564754892
275 RY*(5)H13 298 0.000037605 - 2.621158845
276 RY*(1)H14 299 0.000528362 - 1.183385026
277 RY*(2)H14 300 0.000218968 - 1.918910182
278 RY*(3)H14 301 0.000155269 - 2.107188513
279 RY*(4)H14 302 0.000038145 - 2.651804999
280 RY*(5)H14 303 0.000040907 - 2.592341832
281 RY*(1)H15 304 0.000764957 - 1.675799405
282 RY*(2)H15 305 0.000204855 - 1.928351926
283 RY*(3)H15 306 0.000135903 - 1.813916017
284 RY*(4)H15 307 0.000048484 - 2.607122750
285 RY*(5)H15 308 0.000041853 - 2.530159750
286 RY*(1)O16 309 0.002274788 - 0.514497616
287 RY*(2)O16 310 0.001957467 - 1.167217299
288 RY*(3)O16 311 0.000616244 - 1.001557882
289 RY*(4)O16 312 0.000273341 - 2.422184459
290 RY*(5)O16 313 0.000220704 - 1.608595797
291 RY*(6)O16 314 0.000163877 - 1.901292187
292 RY*(7)O16 315 0.000138982 - 1.859365282
293 RY*(8)O16 316 0.000064139 - 2.322137959
294 RY*(9)O16 317 0.000047675 - 2.717893120
295 RY*(10)O16 318 0.000043454 - 1.230611362
296 RY*(11)O16 319 0.000044822 - 2.047135803
297 RY*(12)O16 320 0.000016772 - 4.737676664
298 RY*(13)O16 321 0.000016212 - 1.417851415
299 RY*(14)O16 322 0.000000377 - 6.629220833
300 RY*(15)O16 323 0.000001736 - 5.038970191
301 RY*(16)O16 324 0.000000096 - 6.250723818
302 RY*(17)O16 325 0.000000018 - 4.947208073
303 RY*(18)O16 326 0.000000297 - 5.811280736
304 RY*(19)O16 327 0.000000066 - 49.500236100
305 RY*(20)O16 328 0.000002105 - 6.253525511
306 RY*(21)O16 329 0.000006871 - 1.223555530
307 RY*(22)O16 330 0.000000580 - 6.742293457
308 RY*(1)H17 331 0.000323808 - 0.501270892
309 RY*(2)H17 332 0.000184766 - 2.103403029
310 RY*(3)H17 333 0.000098187 - 1.799628358
311 RY*(4)H17 334 0.000055473 - 2.238966590
312 RY*(5)H17 335 0.000034573 - 2.498900882
313 RY*(1)H18 336 0.000939102 - 0.621578122
314 RY*(2)H18 337 0.000250294 - 2.070523077
315 RY*(3)H18 338 0.000101416 - 1.974328344
316 RY*(4)H18 339 0.000103698 - 1.975013345
317 RY*(5)H18 340 0.000032526 - 2.660519498
318 RY*(1)H19 341 0.000939102 - 0.621578122
319 RY*(2)H19 342 0.000250294 - 2.070523077
320 RY*(3)H19 343 0.000101416 - 1.974328344
321 RY*(4)H19 344 0.000103698 - 1.975013344
322 RY*(5)H19 345 0.000032526 - 2.660519498
323 BD*(1)C1-O2 0.015575644 - 0.239985247
324 BD*(1)C1-H17 0.008899978 - 0.378195905
325 BD*(1)C1-H18 0.012961521 - 0.372793043
326 BD*(1)C1-H19 0.012961521 - 0.372793043
327 BD*(1)O2-C3 0.087155248 - 0.351017324
328 BD*(1)C3-C4 0.053154606 - 0.433477656
329 BD*(1)C3-O16 0.020952383 - 0.554223057
330 BD*(2)C3-O16 0.313371304 - -0.023675839
331 BD*(1)C4-C5 0.020939687 - 0.545689745
332 BD*(1)C4-C9 0.035045382 - 0.531761548
333 BD*(2)C4-C9 0.438115382 - 0.008266755
334 BD*(1)C5-C6 0.015013160 - 0.582856529
335 BD*(2)C5-C6 0.295661682 - 0.025624310
336 BD*(1)C5-H15 0.013436748 - 0.435717841
337 BD*(1)C6-C7 0.016522996 - 0.555254595
338 BD*(1)C6-H14 0.013985793 - 0.430000712
339 BD*(1)C7-C8 0.013525523 - 0.579249440
340 BD*(2)C7-C8 0.299896901 - 0.023937361
341 BD*(1)C7-H13 0.013539915 - 0.427794383
342 BD*(1)C8-C9 0.024071918 - 0.542122561
343 BD*(1)C8-H12 0.012810380 - 0.425537792
344 BD*(1)C9-O10 0.019860331 - 0.372913612
345 BD*(1)O10-H11 0.047285039 - 0.400475608

Quote

ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"