WebMO Job Summary

385214: C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C7H13NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -479.925245392 Hartree
Dipole Moment 3.8581 Debye
Server class (386797)
CPU time 542.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.9031563 0.13019527996
b 0.4822786 0.01608708248
c 0.4346325 0.01449777966

Partial Charges

Atom Symbol Charge
1 C 0.187031  
2 O -0.452510  
3 C 0.302476  
4 C -0.079627  
5 C 0.066235  
6 N 0.042223  
7 C -0.308984  
8 H 0.124397  
9 H 0.123427  
10 H 0.127050  
11 C -0.309542  
12 H 0.133714  
13 H 0.131756  
14 H 0.119944  
15 H 0.116066  
16 H 0.074889  
17 O -0.512796  
18 C -0.493514  
19 H 0.122446  
20 H 0.119846  
21 H 0.119839  
22 H 0.123030  
23 H 0.122605  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.14573
2 - 2 - -19.08185
3 - 2 - -14.35805
4 - 2 - -10.27724
5 - 2 - -10.21791
6 - 2 - -10.21776
7 - 2 - -10.21448
8 - 2 - -10.21358
9 - 2 - -10.15952
10 - 2 - -10.15491
11 - 2 - -1.08197
12 - 2 - -0.99427
13 - 2 - -0.97292
14 - 2 - -0.7892
15 - 2 - -0.76175
16 - 2 - -0.74513
17 - 2 - -0.69737
18 - 2 - -0.63593
19 - 2 - -0.58194
20 - 2 - -0.55022
21 - 2 - -0.53081
22 - 2 - -0.49471
23 - 2 - -0.48685
24 - 2 - -0.47972
25 - 2 - -0.46867
26 - 2 - -0.44851
27 - 2 - -0.42392
28 - 2 - -0.4206
29 - 2 - -0.41092
30 - 2 - -0.40502
31 - 2 - -0.39738
32 - 2 - -0.38445
33 - 2 - -0.38096
34 - 2 - -0.35675
35 - 2 - -0.34145
36 - 2 - -0.32527
37 - 2 - -0.28731
38 - 2 - -0.2613
39 - 2 - -0.21495
40 - 0 - -0.02267
41 - 0 - -0.00644
42 - 0 - 0.01322
43 - 0 - 0.01716
44 - 0 - 0.03081
45 - 0 - 0.03285
46 - 0 - 0.03679
47 - 0 - 0.04246
48 - 0 - 0.0467
49 - 0 - 0.04989
50 - 0 - 0.05799
51 - 0 - 0.05985
52 - 0 - 0.07633
53 - 0 - 0.07938
54 - 0 - 0.08447
55 - 0 - 0.08637
56 - 0 - 0.08849
57 - 0 - 0.10005
58 - 0 - 0.10197
59 - 0 - 0.10881
60 - 0 - 0.11584
61 - 0 - 0.12201
62 - 0 - 0.12837
63 - 0 - 0.13592
64 - 0 - 0.14053
65 - 0 - 0.15585
66 - 0 - 0.15815
67 - 0 - 0.16668
68 - 0 - 0.17078
69 - 0 - 0.17896
70 - 0 - 0.1827
71 - 0 - 0.18753
72 - 0 - 0.19766
73 - 0 - 0.2066
74 - 0 - 0.20698
75 - 0 - 0.21077
76 - 0 - 0.21472
77 - 0 - 0.21691
78 - 0 - 0.21914
79 - 0 - 0.23073
80 - 0 - 0.23676
81 - 0 - 0.2404
82 - 0 - 0.24436
83 - 0 - 0.24521
84 - 0 - 0.255
85 - 0 - 0.26185
86 - 0 - 0.26754
87 - 0 - 0.28075
88 - 0 - 0.28673
89 - 0 - 0.29121
90 - 0 - 0.29756
91 - 0 - 0.30363
92 - 0 - 0.31187
93 - 0 - 0.31341
94 - 0 - 0.31784
95 - 0 - 0.32869
96 - 0 - 0.35022
97 - 0 - 0.36027
98 - 0 - 0.3716
99 - 0 - 0.38389
100 - 0 - 0.39301
101 - 0 - 0.40463
102 - 0 - 0.40968
103 - 0 - 0.41943
104 - 0 - 0.42813
105 - 0 - 0.45348
106 - 0 - 0.45451
107 - 0 - 0.47117
108 - 0 - 0.48012
109 - 0 - 0.49242
110 - 0 - 0.50138
111 - 0 - 0.50551
112 - 0 - 0.52413
113 - 0 - 0.53302
114 - 0 - 0.54909
115 - 0 - 0.56076
116 - 0 - 0.56417
117 - 0 - 0.57085
118 - 0 - 0.57951
119 - 0 - 0.58044
120 - 0 - 0.58878
121 - 0 - 0.59882
122 - 0 - 0.60602
123 - 0 - 0.61484
124 - 0 - 0.62484
125 - 0 - 0.63016
126 - 0 - 0.64308
127 - 0 - 0.64753
128 - 0 - 0.65475
129 - 0 - 0.65922
130 - 0 - 0.67493
131 - 0 - 0.68035
132 - 0 - 0.69573
133 - 0 - 0.70487
134 - 0 - 0.70762
135 - 0 - 0.71823
136 - 0 - 0.73489
137 - 0 - 0.73894
138 - 0 - 0.74999
139 - 0 - 0.75256
140 - 0 - 0.77585
141 - 0 - 0.78115
142 - 0 - 0.79193
143 - 0 - 0.8192
144 - 0 - 0.83883
145 - 0 - 0.84818
146 - 0 - 0.86209
147 - 0 - 0.87333
148 - 0 - 0.88372
149 - 0 - 0.91442
150 - 0 - 0.9188
151 - 0 - 0.93481
152 - 0 - 0.939
153 - 0 - 0.94613
154 - 0 - 0.95769
155 - 0 - 0.98027
156 - 0 - 1.00141
157 - 0 - 1.01264
158 - 0 - 1.03647
159 - 0 - 1.05764
160 - 0 - 1.07478
161 - 0 - 1.09374
162 - 0 - 1.10809
163 - 0 - 1.11189
164 - 0 - 1.12362
165 - 0 - 1.13451
166 - 0 - 1.14714
167 - 0 - 1.1625
168 - 0 - 1.16839
169 - 0 - 1.17582
170 - 0 - 1.19628
171 - 0 - 1.20145
172 - 0 - 1.2122
173 - 0 - 1.21757
174 - 0 - 1.24046
175 - 0 - 1.24788
176 - 0 - 1.26555
177 - 0 - 1.27861
178 - 0 - 1.29363
179 - 0 - 1.32025
180 - 0 - 1.32843
181 - 0 - 1.33433
182 - 0 - 1.38831
183 - 0 - 1.41471
184 - 0 - 1.43376
185 - 0 - 1.45326
186 - 0 - 1.46112
187 - 0 - 1.46821
188 - 0 - 1.47921
189 - 0 - 1.4947
190 - 0 - 1.53052
191 - 0 - 1.56425
192 - 0 - 1.57067
193 - 0 - 1.57101
194 - 0 - 1.60777
195 - 0 - 1.61365
196 - 0 - 1.66148
197 - 0 - 1.7136
198 - 0 - 1.72718
199 - 0 - 1.73519
200 - 0 - 1.75191
201 - 0 - 1.76387
202 - 0 - 1.77843
203 - 0 - 1.78028
204 - 0 - 1.80724
205 - 0 - 1.81269
206 - 0 - 1.83066
207 - 0 - 1.85495
208 - 0 - 1.8628
209 - 0 - 1.87372
210 - 0 - 1.90784
211 - 0 - 1.92066
212 - 0 - 1.93013
213 - 0 - 1.96421
214 - 0 - 2.03094
215 - 0 - 2.04188
216 - 0 - 2.06425
217 - 0 - 2.14019
218 - 0 - 2.1468
219 - 0 - 2.16268
220 - 0 - 2.17207
221 - 0 - 2.1932
222 - 0 - 2.20528
223 - 0 - 2.2198
224 - 0 - 2.22764
225 - 0 - 2.23461
226 - 0 - 2.25599
227 - 0 - 2.28715
228 - 0 - 2.31143
229 - 0 - 2.32385
230 - 0 - 2.32548
231 - 0 - 2.33031
232 - 0 - 2.35719
233 - 0 - 2.3839
234 - 0 - 2.39153
235 - 0 - 2.39781
236 - 0 - 2.4126
237 - 0 - 2.45671
238 - 0 - 2.4797
239 - 0 - 2.50215
240 - 0 - 2.5072
241 - 0 - 2.52687
242 - 0 - 2.5797
243 - 0 - 2.65275
244 - 0 - 2.67119
245 - 0 - 2.67466
246 - 0 - 2.68677
247 - 0 - 2.69252
248 - 0 - 2.70077
249 - 0 - 2.72407
250 - 0 - 2.75164
251 - 0 - 2.76604
252 - 0 - 2.77795
253 - 0 - 2.79811
254 - 0 - 2.81891
255 - 0 - 2.84174
256 - 0 - 2.86838
257 - 0 - 2.88094
258 - 0 - 2.90536
259 - 0 - 2.92257
260 - 0 - 2.97701
261 - 0 - 3.00159
262 - 0 - 3.11233
263 - 0 - 3.12583
264 - 0 - 3.16852
265 - 0 - 3.17984
266 - 0 - 3.19453
267 - 0 - 3.20772
268 - 0 - 3.21363
269 - 0 - 3.23058
270 - 0 - 3.25167
271 - 0 - 3.28854
272 - 0 - 3.30868
273 - 0 - 3.31988
274 - 0 - 3.32862
275 - 0 - 3.35903
276 - 0 - 3.36905
277 - 0 - 3.39155
278 - 0 - 3.40282
279 - 0 - 3.4075
280 - 0 - 3.41787
281 - 0 - 3.44039
282 - 0 - 3.4501
283 - 0 - 3.48108
284 - 0 - 3.49491
285 - 0 - 3.51401
286 - 0 - 3.53011
287 - 0 - 3.55731
288 - 0 - 3.56699
289 - 0 - 3.5952
290 - 0 - 3.62101
291 - 0 - 3.62718
292 - 0 - 3.64371
293 - 0 - 3.67186
294 - 0 - 3.68767
295 - 0 - 3.72555
296 - 0 - 3.74197
297 - 0 - 3.75369
298 - 0 - 3.783
299 - 0 - 3.81991
300 - 0 - 3.90582
301 - 0 - 3.96499
302 - 0 - 3.96694
303 - 0 - 4.0272
304 - 0 - 4.07519
305 - 0 - 4.11577
306 - 0 - 4.16681
307 - 0 - 4.20896
308 - 0 - 4.2156
309 - 0 - 4.23788
310 - 0 - 4.23858
311 - 0 - 4.24133
312 - 0 - 4.25757
313 - 0 - 4.47449
314 - 0 - 4.51387
315 - 0 - 4.80631
316 - 0 - 5.01116
317 - 0 - 5.02632
318 - 0 - 5.09441
319 - 0 - 5.10132
320 - 0 - 5.16766
321 - 0 - 5.19661
322 - 0 - 5.32617
323 - 0 - 5.39318
324 - 0 - 5.47586
325 - 0 - 5.56888
326 - 0 - 5.73692
327 - 0 - 5.85484
328 - 0 - 6.13113
329 - 0 - 6.80126
330 - 0 - 6.93052
331 - 0 - 6.96992
332 - 0 - 7.02714
333 - 0 - 7.07925
334 - 0 - 7.143
335 - 0 - 7.25819
336 - 0 - 7.29992
337 - 0 - 7.48227
338 - 0 - 7.5374
339 - 0 - 23.87615
340 - 0 - 23.93835
341 - 0 - 24.01104
342 - 0 - 24.0324
343 - 0 - 24.07023
344 - 0 - 24.09024
345 - 0 - 24.21437
346 - 0 - 35.57737
347 - 0 - 50.03315
348 - 0 - 50.06381
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.03360  
2 O -0.57920  
3 C 0.78313  
4 C -0.44446  
5 C 0.11651  
6 N -0.46631  
7 C -0.33844  
8 H 0.20411  
9 H 0.19069  
10 H 0.18183  
11 C -0.35739  
12 H 0.20476  
13 H 0.18810  
14 H 0.19759  
15 H 0.21393  
16 H 0.21432  
17 O -0.65699  
18 C -0.58703  
19 H 0.20262  
20 H 0.20120  
21 H 0.20124  
22 H 0.18187  
23 H 0.18153  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999220591 - -10.088392958
2 C1 Val(2S) 1.020128003 - -0.240627301
3 C1 Ryd(3S) 0.004390385 - 0.959687773
4 C1 Ryd(4S) 0.000172221 - 1.546340056
5 C1 Ryd(5S) 0.000002951 - 22.617959639
6 C1 Val(2p) 0.756742442 - -0.062632648
7 C1 Ryd(4p) 0.002246915 - 0.823936551
8 C1 Ryd(3p) 0.000499880 - 0.509750592
9 C1 Ryd(5p) 0.000183001 - 2.721513681
10 C1 Val(2p) 1.045484214 - -0.084720015
11 C1 Ryd(4p) 0.002699155 - 0.709929462
12 C1 Ryd(3p) 0.000289732 - 0.570836642
13 C1 Ryd(5p) 0.000194509 - 2.755862965
14 C1 Val(2p) 1.191147491 - -0.089431286
15 C1 Ryd(4p) 0.001810645 - 0.689717307
16 C1 Ryd(3p) 0.000429804 - 0.532245874
17 C1 Ryd(5p) 0.000110192 - 2.776732714
18 C1 Ryd(3d) 0.001558444 - 2.035674706
19 C1 Ryd(4d) 0.000198954 - 3.246584883
20 C1 Ryd(3d) 0.000831780 - 1.608233228
21 C1 Ryd(4d) 0.000141284 - 2.595216802
22 C1 Ryd(3d) 0.001448753 - 1.865963064
23 C1 Ryd(4d) 0.000183599 - 3.027370278
24 C1 Ryd(3d) 0.001463811 - 1.785983450
25 C1 Ryd(4d) 0.000191583 - 3.024353687
26 C1 Ryd(3d) 0.001720077 - 1.897157124
27 C1 Ryd(4d) 0.000108731 - 3.060969126
28 O2 Cor(1S) 1.999723209 - -18.942785786
29 O2 Val(2S) 1.628540602 - -0.872057202
30 O2 Ryd(4S) 0.003419131 - 1.247296454
31 O2 Ryd(3S) 0.000124962 - 1.221467626
32 O2 Ryd(5S) 0.000000619 - 49.448038641
33 O2 Val(2p) 1.384013499 - -0.301118878
34 O2 Ryd(4p) 0.002330682 - 1.200331146
35 O2 Ryd(3p) 0.000848174 - 1.199219985
36 O2 Ryd(5p) 0.000057355 - 5.032501087
37 O2 Val(2p) 1.741061951 - -0.326053576
38 O2 Ryd(3p) 0.003393152 - 0.674912280
39 O2 Ryd(4p) 0.000613886 - 0.963203875
40 O2 Ryd(5p) 0.000080834 - 5.065902123
41 O2 Val(2p) 1.806987780 - -0.306212175
42 O2 Ryd(3p) 0.002390499 - 0.538150994
43 O2 Ryd(4p) 0.000585623 - 0.860371948
44 O2 Ryd(5p) 0.000007071 - 4.940540862
45 O2 Ryd(3d) 0.001373962 - 2.750410234
46 O2 Ryd(4d) 0.000060946 - 7.427422137
47 O2 Ryd(3d) 0.000358458 - 2.078873297
48 O2 Ryd(4d) 0.000026513 - 6.867991902
49 O2 Ryd(3d) 0.001475148 - 2.055574205
50 O2 Ryd(4d) 0.000030015 - 6.795703050
51 O2 Ryd(3d) 0.000997442 - 2.474365150
52 O2 Ryd(4d) 0.000043158 - 7.235365802
53 O2 Ryd(3d) 0.000640456 - 2.371367572
54 O2 Ryd(4d) 0.000011016 - 6.967042783
55 C3 Cor(1S) 1.999320583 - -10.158349506
56 C3 Val(2S) 0.763103619 - -0.105583818
57 C3 Ryd(3S) 0.002891481 - 1.032729562
58 C3 Ryd(4S) 0.000127079 - 3.069874535
59 C3 Ryd(5S) 0.000042524 - 19.696863883
60 C3 Val(2p) 0.855021400 - -0.026271610
61 C3 Ryd(4p) 0.006009897 - 1.472971372
62 C3 Ryd(3p) 0.000341250 - 0.673774779
63 C3 Ryd(5p) 0.000198316 - 2.323541710
64 C3 Val(2p) 0.772678207 - 0.015793192
65 C3 Ryd(4p) 0.020855689 - 1.208414354
66 C3 Ryd(3p) 0.000154052 - 0.518273215
67 C3 Ryd(5p) 0.000165665 - 2.530801177
68 C3 Val(2p) 0.785723548 - -0.104095656
69 C3 Ryd(4p) 0.000669292 - 0.790420099
70 C3 Ryd(3p) 0.000556118 - 0.493257096
71 C3 Ryd(5p) 0.000188597 - 2.376839691
72 C3 Ryd(4d) 0.002819844 - 3.329427391
73 C3 Ryd(3d) 0.000157594 - 3.277928724
74 C3 Ryd(3d) 0.001599376 - 2.388941340
75 C3 Ryd(4d) 0.000243048 - 2.470305916
76 C3 Ryd(4d) 0.001931547 - 2.693914386
77 C3 Ryd(3d) 0.000078056 - 2.556492940
78 C3 Ryd(3d) 0.001193112 - 3.346233710
79 C3 Ryd(4d) 0.000165823 - 3.487733060
80 C3 Ryd(3d) 0.000439083 - 2.701534346
81 C3 Ryd(4d) 0.000198380 - 3.022670010
82 C4 Cor(1S) 1.999010583 - -10.015966814
83 C4 Val(2S) 0.974778834 - -0.173199503
84 C4 Ryd(4S) 0.002329444 - 1.151854485
85 C4 Ryd(3S) 0.000147672 - 0.863102463
86 C4 Ryd(5S) 0.000007422 - 22.315002784
87 C4 Val(2p) 1.065428330 - -0.062910934
88 C4 Ryd(4p) 0.004588995 - 1.159802963
89 C4 Ryd(3p) 0.000357192 - 0.967617101
90 C4 Ryd(5p) 0.000207875 - 2.973848982
91 C4 Val(2p) 1.175181103 - -0.055214327
92 C4 Ryd(4p) 0.003696246 - 1.127065343
93 C4 Ryd(3p) 0.000232423 - 0.773222503
94 C4 Ryd(5p) 0.000092266 - 3.062101689
95 C4 Val(2p) 1.208746309 - -0.112656697
96 C4 Ryd(3p) 0.003675014 - 0.516123931
97 C4 Ryd(4p) 0.000257586 - 0.554304339
98 C4 Ryd(5p) 0.000014337 - 2.680387031
99 C4 Ryd(3d) 0.001222278 - 2.356736355
100 C4 Ryd(4d) 0.000252061 - 3.654016046
101 C4 Ryd(3d) 0.000150585 - 1.238493923
102 C4 Ryd(4d) 0.000142554 - 3.164521196
103 C4 Ryd(3d) 0.000797900 - 1.151046672
104 C4 Ryd(4d) 0.000089292 - 3.084233936
105 C4 Ryd(3d) 0.000733073 - 1.876180932
106 C4 Ryd(4d) 0.000599364 - 3.650050881
107 C4 Ryd(3d) 0.001661698 - 1.760638239
108 C4 Ryd(4d) 0.000055762 - 3.422600556
109 C5 Cor(1S) 1.999108012 - -10.072552131
110 C5 Val(2S) 0.898380646 - -0.157525970
111 C5 Ryd(4S) 0.002454299 - 1.165823018
112 C5 Ryd(3S) 0.000319732 - 1.150836854
113 C5 Ryd(5S) 0.000023018 - 20.895960362
114 C5 Val(2p) 0.917622256 - -0.024297922
115 C5 Ryd(4p) 0.004466149 - 1.078007259
116 C5 Ryd(3p) 0.000269137 - 0.614673869
117 C5 Ryd(5p) 0.000154949 - 3.206580612
118 C5 Val(2p) 1.143494933 - -0.066177734
119 C5 Ryd(4p) 0.005922316 - 1.060535072
120 C5 Ryd(3p) 0.000202518 - 0.420752150
121 C5 Ryd(5p) 0.000094142 - 3.314995170
122 C5 Val(2p) 0.903665641 - -0.119632688
123 C5 Ryd(4p) 0.001125793 - 0.569081357
124 C5 Ryd(3p) 0.000272037 - 0.383858385
125 C5 Ryd(5p) 0.000039262 - 2.771218582
126 C5 Ryd(3d) 0.001202422 - 2.569870362
127 C5 Ryd(4d) 0.000302264 - 3.256846541
128 C5 Ryd(3d) 0.001161582 - 1.963999695
129 C5 Ryd(4d) 0.000091066 - 2.619558895
130 C5 Ryd(3d) 0.000198015 - 1.838598791
131 C5 Ryd(4d) 0.000073620 - 2.405224482
132 C5 Ryd(3d) 0.000968809 - 2.579645599
133 C5 Ryd(4d) 0.000578833 - 3.443132568
134 C5 Ryd(3d) 0.001061658 - 2.296298284
135 C5 Ryd(4d) 0.000240789 - 2.948444579
136 N6 Cor(1S) 1.999330282 - -14.191666096
137 N6 Val(2S) 1.198864944 - -0.527049988
138 N6 Ryd(4S) 0.000582563 - 1.457166782
139 N6 Ryd(3S) 0.000357399 - 1.413900388
140 N6 Ryd(5S) 0.000001260 - 34.836147192
141 N6 Val(2p) 1.301959158 - -0.258849814
142 N6 Ryd(4p) 0.001282399 - 1.278327592
143 N6 Ryd(3p) 0.000935359 - 0.588142261
144 N6 Ryd(5p) 0.000051149 - 4.240547054
145 N6 Val(2p) 1.285539468 - -0.255233791
146 N6 Ryd(4p) 0.001850857 - 1.269046860
147 N6 Ryd(3p) 0.000519133 - 0.629118641
148 N6 Ryd(5p) 0.000052359 - 4.145216302
149 N6 Val(2p) 1.663929608 - -0.256796775
150 N6 Ryd(4p) 0.005261328 - 0.777982468
151 N6 Ryd(3p) 0.000296904 - 0.311116329
152 N6 Ryd(5p) 0.000007921 - 3.824654770
153 N6 Ryd(3d) 0.000848091 - 1.872943486
154 N6 Ryd(4d) 0.000281834 - 5.156740613
155 N6 Ryd(3d) 0.000699194 - 1.578828911
156 N6 Ryd(4d) 0.000094031 - 4.857258954
157 N6 Ryd(3d) 0.000345636 - 1.557708984
158 N6 Ryd(4d) 0.000177641 - 4.819284591
159 N6 Ryd(3d) 0.001047267 - 1.924753030
160 N6 Ryd(4d) 0.000246729 - 5.202697224
161 N6 Ryd(3d) 0.001665590 - 1.753340305
162 N6 Ryd(4d) 0.000086527 - 4.871293992
163 C7 Cor(1S) 1.999342562 - -10.081816281
164 C7 Val(2S) 1.064762377 - -0.264883623
165 C7 Ryd(4S) 0.000674682 - 0.908631613
166 C7 Ryd(3S) 0.000254977 - 0.639297246
167 C7 Ryd(5S) 0.000003203 - 23.297689732
168 C7 Val(2p) 0.990219966 - -0.103515457
169 C7 Ryd(4p) 0.002103651 - 0.599887521
170 C7 Ryd(3p) 0.000144916 - 0.452768181
171 C7 Ryd(5p) 0.000049740 - 2.862611027
172 C7 Val(2p) 1.087036823 - -0.114214768
173 C7 Ryd(4p) 0.002485879 - 0.633546311
174 C7 Ryd(3p) 0.000107623 - 0.487208553
175 C7 Ryd(5p) 0.000053085 - 2.938570271
176 C7 Val(2p) 1.183618317 - -0.120768876
177 C7 Ryd(4p) 0.000772772 - 0.582256525
178 C7 Ryd(3p) 0.000398325 - 0.422725001
179 C7 Ryd(5p) 0.000019084 - 2.863857367
180 C7 Ryd(3d) 0.001564079 - 1.926818571
181 C7 Ryd(4d) 0.000025634 - 2.996229630
182 C7 Ryd(3d) 0.001487157 - 1.861810861
183 C7 Ryd(4d) 0.000023805 - 2.824014766
184 C7 Ryd(3d) 0.000660533 - 1.663443337
185 C7 Ryd(4d) 0.000082485 - 2.639482802
186 C7 Ryd(3d) 0.000859749 - 1.900446008
187 C7 Ryd(4d) 0.000123435 - 2.892708845
188 C7 Ryd(3d) 0.001527652 - 1.958329980
189 C7 Ryd(4d) 0.000036717 - 2.994676324
190 H8 Val(1S) 0.794805088 - 0.009525437
191 H8 Ryd(2S) 0.000445570 - 0.632084055
192 H8 Ryd(3S) 0.000135304 - 2.070659957
193 H8 Ryd(2p) 0.000091997 - 2.106209022
194 H8 Ryd(2p) 0.000291524 - 2.852566214
195 H8 Ryd(2p) 0.000118161 - 1.937675763
196 H9 Val(1S) 0.807907977 - 0.005026952
197 H9 Ryd(2S) 0.000800410 - 0.472008707
198 H9 Ryd(3S) 0.000123881 - 2.236062893
199 H9 Ryd(2p) 0.000234393 - 2.612774212
200 H9 Ryd(2p) 0.000097470 - 2.048688654
201 H9 Ryd(2p) 0.000144876 - 2.249148512
202 H10 Val(1S) 0.815712243 - 0.001765041
203 H10 Ryd(2S) 0.001828520 - 0.528658988
204 H10 Ryd(3S) 0.000120294 - 2.207401317
205 H10 Ryd(2p) 0.000117435 - 2.099335956
206 H10 Ryd(2p) 0.000102659 - 1.992453898
207 H10 Ryd(2p) 0.000284616 - 2.722438894
208 C11 Cor(1S) 1.999347158 - -10.078097793
209 C11 Val(2S) 1.063863455 - -0.261875173
210 C11 Ryd(4S) 0.001068112 - 0.940718814
211 C11 Ryd(3S) 0.000238214 - 0.514669126
212 C11 Ryd(5S) 0.000003772 - 23.411442091
213 C11 Val(2p) 1.205733432 - -0.123060804
214 C11 Ryd(4p) 0.002653671 - 0.701963375
215 C11 Ryd(3p) 0.000180555 - 0.469698998
216 C11 Ryd(5p) 0.000018934 - 2.933255296
217 C11 Val(2p) 0.868965426 - -0.088376685
218 C11 Ryd(3p) 0.002197436 - 0.526983875
219 C11 Ryd(4p) 0.000147535 - 0.556359331
220 C11 Ryd(5p) 0.000090206 - 2.890367479
221 C11 Val(2p) 1.204688033 - -0.121666650
222 C11 Ryd(4p) 0.001356365 - 0.571584477
223 C11 Ryd(3p) 0.000575507 - 0.455481119
224 C11 Ryd(5p) 0.000022689 - 2.884219961
225 C11 Ryd(3d) 0.000487251 - 1.859470749
226 C11 Ryd(4d) 0.000128310 - 2.819907959
227 C11 Ryd(3d) 0.000918791 - 1.813134319
228 C11 Ryd(4d) 0.000077768 - 2.746818474
229 C11 Ryd(3d) 0.001126016 - 1.794580456
230 C11 Ryd(4d) 0.000034922 - 2.661251067
231 C11 Ryd(3d) 0.001883408 - 2.034229820
232 C11 Ryd(4d) 0.000034770 - 3.065058367
233 C11 Ryd(3d) 0.001490644 - 1.939878791
234 C11 Ryd(4d) 0.000056024 - 2.956923284
235 H12 Val(1S) 0.793530903 - 0.014042968
236 H12 Ryd(2S) 0.001037654 - 0.571658359
237 H12 Ryd(3S) 0.000146644 - 2.180091648
238 H12 Ryd(2p) 0.000160921 - 2.254610627
239 H12 Ryd(2p) 0.000183639 - 2.377929841
240 H12 Ryd(2p) 0.000177857 - 2.308659143
241 H13 Val(1S) 0.808934735 - 0.005503535
242 H13 Ryd(2S) 0.002358217 - 0.527789636
243 H13 Ryd(3S) 0.000113338 - 2.237405632
244 H13 Ryd(2p) 0.000110737 - 1.970179167
245 H13 Ryd(2p) 0.000130018 - 2.223873083
246 H13 Ryd(2p) 0.000251557 - 2.666805553
247 H14 Val(1S) 0.801307015 - 0.006783183
248 H14 Ryd(2S) 0.000518342 - 0.548095097
249 H14 Ryd(3S) 0.000109465 - 2.175742538
250 H14 Ryd(2p) 0.000238833 - 2.736434420
251 H14 Ryd(2p) 0.000122433 - 2.244753922
252 H14 Ryd(2p) 0.000117821 - 1.971460101
253 H15 Val(1S) 0.783861813 - 0.041850438
254 H15 Ryd(2S) 0.001368290 - 1.230125359
255 H15 Ryd(3S) 0.000140841 - 1.716787060
256 H15 Ryd(2p) 0.000114184 - 2.608444594
257 H15 Ryd(2p) 0.000399279 - 2.933376976
258 H15 Ryd(2p) 0.000190271 - 1.896236700
259 H16 Val(1S) 0.783876173 - 0.056338859
260 H16 Ryd(2S) 0.000865375 - 1.186099121
261 H16 Ryd(3S) 0.000149736 - 1.718365768
262 H16 Ryd(2p) 0.000057511 - 2.524129769
263 H16 Ryd(2p) 0.000410902 - 2.929318429
264 H16 Ryd(2p) 0.000320955 - 1.920848383
265 O17 Cor(1S) 1.999747120 - -18.817150040
266 O17 Val(2S) 1.701265752 - -0.864080517
267 O17 Ryd(4S) 0.000621070 - 2.063823421
268 O17 Ryd(3S) 0.000217080 - 1.084731816
269 O17 Ryd(5S) 0.000000191 - 49.588693636
270 O17 Val(2p) 1.840117475 - -0.239114846
271 O17 Ryd(3p) 0.002314514 - 0.822059211
272 O17 Ryd(4p) 0.000175937 - 1.211906189
273 O17 Ryd(5p) 0.000009803 - 5.156335360
274 O17 Val(2p) 1.574633472 - -0.276591888
275 O17 Ryd(3p) 0.000724721 - 0.613151979
276 O17 Ryd(4p) 0.000109495 - 1.468039884
277 O17 Ryd(5p) 0.000109376 - 5.446079515
278 O17 Val(2p) 1.513913237 - -0.230325953
279 O17 Ryd(3p) 0.001476751 - 0.559183525
280 O17 Ryd(4p) 0.000113724 - 1.042871838
281 O17 Ryd(5p) 0.000010269 - 4.926153343
282 O17 Ryd(3d) 0.006087603 - 1.869171375
283 O17 Ryd(4d) 0.000091215 - 7.033803504
284 O17 Ryd(3d) 0.000257182 - 1.515049514
285 O17 Ryd(4d) 0.000009545 - 6.778708043
286 O17 Ryd(3d) 0.005721909 - 1.627276410
287 O17 Ryd(4d) 0.000050474 - 6.908297949
288 O17 Ryd(3d) 0.006874203 - 2.022483691
289 O17 Ryd(4d) 0.000032417 - 7.021875029
290 O17 Ryd(3d) 0.002294198 - 1.762758011
291 O17 Ryd(4d) 0.000010390 - 6.908538721
292 C18 Cor(1S) 1.999361928 - -10.019191304
293 C18 Val(2S) 1.094827065 - -0.254556962
294 C18 Ryd(3S) 0.001022241 - 0.775628439
295 C18 Ryd(4S) 0.000212749 - 0.850482788
296 C18 Ryd(5S) 0.000000755 - 23.201691149
297 C18 Val(2p) 1.135827909 - -0.090023441
298 C18 Ryd(4p) 0.001802711 - 0.643355778
299 C18 Ryd(3p) 0.000139374 - 0.344735098
300 C18 Ryd(5p) 0.000068289 - 3.088821925
301 C18 Val(2p) 1.136908551 - -0.088190515
302 C18 Ryd(4p) 0.001037207 - 0.575941329
303 C18 Ryd(3p) 0.000188519 - 0.260242359
304 C18 Ryd(5p) 0.000079775 - 3.084792835
305 C18 Val(2p) 1.209739180 - -0.089324727
306 C18 Ryd(4p) 0.000723449 - 0.565092253
307 C18 Ryd(3p) 0.000079053 - 0.262526439
308 C18 Ryd(5p) 0.000020750 - 3.115802575
309 C18 Ryd(3d) 0.001456481 - 2.026290678
310 C18 Ryd(4d) 0.000044928 - 2.994056055
311 C18 Ryd(3d) 0.000133972 - 1.633450073
312 C18 Ryd(4d) 0.000043959 - 2.626713584
313 C18 Ryd(3d) 0.001522943 - 1.924630337
314 C18 Ryd(4d) 0.000032438 - 2.938127463
315 C18 Ryd(3d) 0.000359913 - 1.748723404
316 C18 Ryd(4d) 0.000063818 - 2.750220402
317 C18 Ryd(3d) 0.001303558 - 1.881565226
318 C18 Ryd(4d) 0.000033162 - 2.890305203
319 H19 Val(1S) 0.796261153 - 0.031163633
320 H19 Ryd(2S) 0.000534486 - 0.703819293
321 H19 Ryd(3S) 0.000099586 - 2.063237523
322 H19 Ryd(2p) 0.000265132 - 2.730795305
323 H19 Ryd(2p) 0.000124147 - 2.154745739
324 H19 Ryd(2p) 0.000099425 - 1.943150337
325 H20 Val(1S) 0.797129338 - 0.038737602
326 H20 Ryd(2S) 0.001005670 - 0.923654875
327 H20 Ryd(3S) 0.000167434 - 1.864622068
328 H20 Ryd(2p) 0.000121441 - 2.039420529
329 H20 Ryd(2p) 0.000162231 - 2.268447147
330 H20 Ryd(2p) 0.000209500 - 2.543778252
331 H21 Val(1S) 0.797090670 - 0.038766396
332 H21 Ryd(2S) 0.001009708 - 0.919022518
333 H21 Ryd(3S) 0.000168199 - 1.869606454
334 H21 Ryd(2p) 0.000121233 - 2.035642640
335 H21 Ryd(2p) 0.000173841 - 2.326079921
336 H21 Ryd(2p) 0.000197936 - 2.489981585
337 H22 Val(1S) 0.816022987 - 0.032113332
338 H22 Ryd(2S) 0.001330923 - 0.706612918
339 H22 Ryd(3S) 0.000218305 - 2.218138412
340 H22 Ryd(2p) 0.000111201 - 2.175208983
341 H22 Ryd(2p) 0.000218558 - 2.372953849
342 H22 Ryd(2p) 0.000231724 - 2.592920905
343 H23 Val(1S) 0.816362309 - 0.031889309
344 H23 Ryd(2S) 0.001332925 - 0.705670650
345 H23 Ryd(3S) 0.000215787 - 2.219051429
346 H23 Ryd(2p) 0.000107518 - 2.167987622
347 H23 Ryd(2p) 0.000234785 - 2.430811104
348 H23 Ryd(2p) 0.000219335 - 2.542063226

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(20.03%)p3.98(79.70%)d0.01(0.27%) 0.636552021 - -0.062088686
2 BD(1)O2(C1) 2s(28.52%)p2.50(71.43%)d0.00(0.05%) 1.384323170 - -0.457514055
3 BD(1)C1(C18) 1s(30.67%)p2.26(69.24%)d0.00(0.08%) 1.005164015 - -0.115003996
4 BD(1)C18(C1) 18s(29.23%)p2.42(70.65%)d0.00(0.11%) 0.993362410 - -0.110726035
5 BD(1)C1(H22) 1s(24.79%)p3.03(75.10%)d0.00(0.11%) 1.190511703 - -0.136473596
6 BD(1)H22(C1) 22s(99.97%)p0.00(0.03%) 0.816292617 - 0.034689871
7 BD(1)C1(H23) 1s(24.78%)p3.03(75.11%)d0.00(0.11%) 1.190201318 - -0.136431771
8 BD(1)H23(C1) 23s(99.97%)p0.00(0.03%) 0.816631611 - 0.034462795
9 BD(1)O2(C3) 2s(31.93%)p2.13(67.99%)d0.00(0.08%) 1.407520813 - -0.479100264
10 BD(1)C3(O2) 3s(26.68%)p2.74(73.12%)d0.01(0.20%) 0.687561708 - -0.029607387
11 BD(1)C3(C4) 3s(39.56%)p1.53(60.40%)d0.00(0.04%) 0.995736099 - -0.091558445
12 BD(1)C4(C3) 4s(32.13%)p2.11(67.75%)d0.00(0.12%) 1.030920026 - -0.092898633
13 BD(1)C3(O17) 3s(33.74%)p1.96(66.18%)d0.00(0.09%) 0.712655793 - 0.033666323
14 BD(1)O17(C3) 17s(41.02%)p1.43(58.46%)d0.01(0.53%) 1.304279642 - -0.464156336
15 BD(2)C3(O17) 3s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.785988564 - -0.102417619
16 BD(2)O17(C3) 17s(0.00%)p1.00(99.63%)d0.00(0.36%) 1.519283694 - -0.232675805
17 BD(1)C4(C5) 4s(37.22%)p1.68(62.65%)d0.00(0.13%) 0.985069286 - -0.049813238
18 BD(1)C5(C4) 5s(40.91%)p1.44(58.99%)d0.00(0.10%) 1.005446053 - -0.066751661
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.04%) 1.211308695 - -0.114547525
20 BD(2)C5(C4) 5s(0.01%)p1.00(99.94%)d0.00(0.05%) 0.904124426 - -0.120348458
21 BD(1)C4(H16) 4s(30.61%)p2.27(69.34%)d0.00(0.05%) 1.205214076 - -0.125228205
22 BD(1)H16(C4) 16s(99.96%)p0.00(0.04%) 0.784213879 - 0.059312800
23 BD(1)C5(N6) 5s(30.12%)p2.32(69.75%)d0.00(0.13%) 0.754538220 - -0.008387861
24 BD(1)N6(C5) 6s(36.41%)p1.74(63.47%)d0.00(0.12%) 1.256438780 - -0.338156027
25 BD(1)C5(H15) 5s(29.00%)p2.45(70.93%)d0.00(0.07%) 1.205564053 - -0.141396713
26 BD(1)H15(C5) 15s(99.95%)p0.00(0.05%) 0.784232749 - 0.044981090
27 BD(1)N6(C7) 6s(30.93%)p2.23(68.98%)d0.00(0.09%) 1.259923819 - -0.346140342
28 BD(1)C7(N6) 7s(24.62%)p3.05(75.19%)d0.01(0.19%) 0.742279507 - -0.076162132
29 BD(1)N6(C11) 6s(30.62%)p2.26(69.29%)d0.00(0.09%) 1.258833610 - -0.344533710
30 BD(1)C11(N6) 11s(24.48%)p3.08(75.34%)d0.01(0.19%) 0.749710808 - -0.072693210
31 BD(1)C7(H8) 7s(25.18%)p2.97(74.71%)d0.00(0.11%) 1.200235286 - -0.167029866
32 BD(1)H8(C7) 8s(99.97%)p0.00(0.03%) 0.795062034 - 0.011079786
33 BD(1)C7(H9) 7s(25.05%)p2.99(74.84%)d0.00(0.10%) 1.194914930 - -0.166963687
34 BD(1)H9(C7) 9s(99.97%)p0.00(0.03%) 0.808150160 - 0.006941316
35 BD(1)C7(H10) 7s(25.19%)p2.97(74.71%)d0.00(0.10%) 1.195750385 - -0.169935917
36 BD(1)H10(C7) 10s(99.97%)p0.00(0.03%) 0.815946927 - 0.004978190
37 BD(1)C11(H12) 11s(25.27%)p2.95(74.63%)d0.00(0.10%) 1.205854030 - -0.166109814
38 BD(1)H12(C11) 12s(99.97%)p0.00(0.03%) 0.793784884 - 0.016084027
39 BD(1)C11(H13) 11s(25.35%)p2.94(74.55%)d0.00(0.10%) 1.200262261 - -0.169522425
40 BD(1)H13(C11) 13s(99.97%)p0.00(0.03%) 0.809144776 - 0.008836622
41 BD(1)C11(H14) 11s(24.95%)p3.00(74.95%)d0.00(0.10%) 1.195039129 - -0.163562191
42 BD(1)H14(C11) 14s(99.97%)p0.00(0.03%) 0.801558504 - 0.008409365
43 BD(1)C18(H19) 18s(23.20%)p3.31(76.70%)d0.00(0.10%) 1.190865483 - -0.130858463
44 BD(1)H19(C18) 19s(99.97%)p0.00(0.03%) 0.796487751 - 0.032462184
45 BD(1)C18(H20) 18s(23.81%)p3.20(76.10%)d0.00(0.09%) 1.199683880 - -0.132742618
46 BD(1)H20(C18) 20s(99.97%)p0.00(0.03%) 0.797341950 - 0.040634947
47 BD(1)C18(H21) 18s(23.81%)p3.20(76.10%)d0.00(0.09%) 1.199714953 - -0.132744247
48 BD(1)H21(C18) 21s(99.97%)p0.00(0.03%) 0.797303036 - 0.040663907
49 CR(1)C1 s(100.00%) 1.999217957 - -10.088382213
50 CR(1)O2 s(100.00%) 1.999723062 - -18.943324408
51 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999319768 - -10.158399788
52 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999011194 - -10.016132317
53 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999109051 - -10.072980726
54 CR(1)N6 s(100.00%)p0.00(0.00%) 1.999329839 - -14.191718286
55 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999339124 - -10.081878950
56 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999344049 - -10.078140408
57 CR(1)O17 s(100.00%)p0.00(0.00%) 1.999745386 - -18.818524037
58 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999359285 - -10.019035584
59 LP(1)O2 s(39.58%)p1.53(60.38%)d0.00(0.04%) 1.966347179 - -0.556144727
60 LP(2)O2 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.808982799 - -0.306868351
61 LP(1)N6 s(1.91%)p51.26(98.07%)d0.01(0.02%) 1.680087488 - -0.263172408
62 LP(1)O17 s(58.93%)p0.70(40.97%)d0.00(0.10%) 1.978477488 - -0.672994780
63 LP(2)O17 s(0.00%)p1.00(99.68%)d0.00(0.32%) 1.849397321 - -0.242029059
64 RY*(1)C1 s(31.12%)p1.86(57.85%)d0.35(11.03%) 0.003889820 - 1.085679574
65 RY*(2)C1 s(19.92%)p3.19(63.47%)d0.83(16.61%) 0.002213512 - 1.096598958
66 RY*(3)C1 s(0.00%)p1.00(70.78%)d0.41(29.22%) 0.001908794 - 1.079047636
67 RY*(4)C1 s(8.41%)p6.86(57.67%)d4.03(33.92%) 0.001110998 - 1.245322854
68 RY*(5)C1 s(0.03%)p99.99(38.31%)d99.99(61.66%) 0.001005570 - 1.217578718
69 RY*(6)C1 s(0.95%)p30.02(28.59%)d73.97(70.46%) 0.000948509 - 1.392303953
70 RY*(7)C1 s(36.87%)p1.28(47.07%)d0.44(16.07%) 0.000308688 - 1.980539929
71 RY*(8)C1 s(0.02%)p99.99(42.11%)d99.99(57.87%) 0.000201862 - 1.063395822
72 RY*(9)C1 s(30.12%)p0.82(24.73%)d1.50(45.15%) 0.000181057 - 1.619248328
73 RY*(10)C1 s(17.96%)p3.71(66.64%)d0.86(15.40%) 0.000079623 - 0.823389871
74 RY*(11)C1 s(0.01%)p1.00(17.31%)d4.78(82.69%) 0.000044887 - 2.583281082
75 RY*(12)C1 s(3.70%)p7.81(28.89%)d18.23(67.41%) 0.000036570 - 1.453454592
76 RY*(13)C1 s(99.24%)p0.01(0.56%)d0.00(0.20%) 0.000000860 - 22.653008312
77 RY*(14)C1 s(0.57%)p3.76(2.13%)d99.99(97.30%) 0.000002072 - 3.400844996
78 RY*(15)C1 s(11.33%)p7.23(81.89%)d0.60(6.77%) 0.000008744 - 2.204787781
79 RY*(16)C1 s(0.81%)p99.99(95.30%)d4.80(3.89%) 0.000003904 - 1.924728556
80 RY*(17)C1 s(0.01%)p1.00(27.51%)d2.64(72.49%) 0.000000253 - 1.951475620
81 RY*(18)C1 s(0.01%)p1.00(4.68%)d20.36(95.31%) 0.000000242 - 2.406071969
82 RY*(19)C1 s(36.58%)p0.92(33.49%)d0.82(29.92%) 0.000003671 - 1.531054638
83 RY*(20)C1 s(0.01%)p99.99(98.99%)d70.28(0.99%) 0.000000139 - 2.800953055
84 RY*(21)C1 s(1.18%)p9.96(11.71%)d74.09(87.11%) 0.000001861 - 2.377440087
85 RY*(22)C1 s(0.88%)p1.30(1.14%)d99.99(97.98%) 0.000000494 - 3.444389326
86 RY*(1)O2 s(34.86%)p1.74(60.65%)d0.13(4.49%) 0.005314236 - 0.779454403
87 RY*(2)O2 s(0.00%)p1.00(95.58%)d0.05(4.42%) 0.002811160 - 0.880648429
88 RY*(3)O2 s(1.97%)p48.08(94.64%)d1.72(3.39%) 0.001549660 - 0.985692200
89 RY*(4)O2 s(50.72%)p0.89(44.95%)d0.09(4.32%) 0.000989975 - 1.254528023
90 RY*(5)O2 s(17.43%)p4.13(71.94%)d0.61(10.62%) 0.000605816 - 1.438927052
91 RY*(6)O2 s(0.61%)p99.99(90.38%)d14.83(9.02%) 0.000451753 - 1.420663095
92 RY*(7)O2 s(0.07%)p63.87(4.53%)d99.99(95.40%) 0.000185536 - 2.475756451
93 RY*(8)O2 s(0.39%)p99.99(90.87%)d22.19(8.73%) 0.000155080 - 0.842359136
94 RY*(9)O2 s(30.09%)p1.26(37.94%)d1.06(31.96%) 0.000108428 - 3.242822508
95 RY*(10)O2 s(7.90%)p1.62(12.82%)d10.03(79.28%) 0.000065459 - 2.570983084
96 RY*(11)O2 s(12.52%)p6.47(80.98%)d0.52(6.50%) 0.000012551 - 4.552698576
97 RY*(12)O2 s(24.74%)p0.84(20.88%)d2.20(54.38%) 0.000014065 - 2.293651869
98 RY*(13)O2 s(2.27%)p6.46(14.65%)d36.65(83.08%) 0.000016490 - 2.271710240
99 RY*(14)O2 s(3.44%)p0.39(1.34%)d27.65(95.22%) 0.000000825 - 6.881838177
100 RY*(15)O2 s(99.66%)p0.00(0.04%)d0.00(0.31%) 0.000000049 - 49.530851331
101 RY*(16)O2 s(0.00%)p1.00(1.07%)d92.67(98.93%) 0.000003944 - 6.324352206
102 RY*(17)O2 s(0.00%)p1.00(6.48%)d14.43(93.52%) 0.000005291 - 1.988752224
103 RY*(18)O2 s(0.00%)p1.00(0.76%)d99.99(99.24%) 0.000001037 - 6.743987467
104 RY*(19)O2 s(0.01%)p1.00(99.62%)d0.00(0.38%) 0.000000150 - 4.908408458
105 RY*(20)O2 s(0.31%)p4.05(1.25%)d99.99(98.44%) 0.000006626 - 7.141876761
106 RY*(21)O2 s(12.77%)p5.14(65.63%)d1.69(21.60%) 0.000000703 - 3.971422125
107 RY*(22)O2 s(0.21%)p15.91(3.28%)d99.99(96.52%) 0.000000290 - 6.909393526
108 RY*(1)C3 s(5.54%)p17.01(94.29%)d0.03(0.17%) 0.019932159 - 1.165974566
109 RY*(2)C3 s(5.22%)p15.62(81.48%)d2.55(13.30%) 0.005550772 - 1.582399028
110 RY*(3)C3 s(0.02%)p99.99(10.83%)d99.99(89.14%) 0.003181307 - 2.217365673
111 RY*(4)C3 s(3.40%)p4.11(13.97%)d24.29(82.63%) 0.002933126 - 2.924753844
112 RY*(5)C3 s(0.61%)p8.23(5.02%)d99.99(94.37%) 0.001663858 - 1.850551553
113 RY*(6)C3 s(21.53%)p0.75(16.25%)d2.89(62.22%) 0.000921058 - 2.399832983
114 RY*(7)C3 s(64.72%)p0.14(9.11%)d0.40(26.17%) 0.000544144 - 2.005351642
115 RY*(8)C3 s(13.47%)p4.98(67.11%)d1.44(19.42%) 0.000274390 - 1.794753832
116 RY*(9)C3 s(0.22%)p99.99(89.81%)d45.57(9.97%) 0.000201616 - 0.710273919
117 RY*(10)C3 s(10.35%)p3.07(31.75%)d5.59(57.90%) 0.000144463 - 3.185945770
118 RY*(11)C3 s(47.39%)p0.94(44.77%)d0.17(7.84%) 0.000092131 - 6.286611046
119 RY*(12)C3 s(4.08%)p21.07(86.05%)d2.42(9.86%) 0.000077898 - 1.064084325
120 RY*(13)C3 s(22.40%)p1.77(39.60%)d1.70(38.00%) 0.000037109 - 6.476000798
121 RY*(14)C3 s(1.86%)p7.12(13.24%)d45.64(84.90%) 0.000011394 - 3.210760866
122 RY*(15)C3 s(15.45%)p4.85(74.90%)d0.63(9.66%) 0.000015414 - 3.858264394
123 RY*(16)C3 s(0.01%)p99.99(9.92%)d99.99(90.07%) 0.000000687 - 2.893955466
124 RY*(17)C3 s(0.49%)p99.99(93.16%)d12.85(6.34%) 0.000004814 - 2.828342941
125 RY*(18)C3 s(0.29%)p3.97(1.14%)d99.99(98.58%) 0.000002273 - 2.771479656
126 RY*(19)C3 s(2.03%)p46.15(93.66%)d2.12(4.31%) 0.000005214 - 2.782534005
127 RY*(20)C3 s(7.89%)p1.23(9.68%)d10.45(82.43%) 0.000009403 - 4.452696179
128 RY*(21)C3 s(54.28%)p0.25(13.42%)d0.59(32.30%) 0.000002048 - 5.767805289
129 RY*(22)C3 s(18.77%)p0.07(1.34%)d4.26(79.89%) 0.000005972 - 3.203015042
130 RY*(1)C4 s(0.09%)p99.99(90.47%)d99.99(9.45%) 0.004109758 - 1.362102801
131 RY*(2)C4 s(3.52%)p26.64(93.74%)d0.78(2.74%) 0.003291634 - 1.206607075
132 RY*(3)C4 s(1.14%)p83.33(94.93%)d3.45(3.93%) 0.002347470 - 0.475781200
133 RY*(4)C4 s(78.78%)p0.12(9.52%)d0.15(11.70%) 0.001152681 - 1.553614402
134 RY*(5)C4 s(8.22%)p1.36(11.21%)d9.80(80.58%) 0.000427600 - 1.576530394
135 RY*(6)C4 s(4.51%)p2.99(13.47%)d18.18(82.02%) 0.000428803 - 1.032799979
136 RY*(7)C4 s(7.73%)p2.00(15.46%)d9.94(76.82%) 0.000321109 - 1.998109686
137 RY*(8)C4 s(10.22%)p4.62(47.24%)d4.16(42.54%) 0.000193350 - 1.389356190
138 RY*(9)C4 s(4.11%)p4.83(19.83%)d18.52(76.06%) 0.000154593 - 2.025938337
139 RY*(10)C4 s(6.84%)p4.49(30.72%)d9.13(62.44%) 0.000126845 - 2.528979436
140 RY*(11)C4 s(3.42%)p15.68(53.57%)d12.59(43.01%) 0.000109430 - 2.295412881
141 RY*(12)C4 s(3.20%)p1.86(5.95%)d28.42(90.85%) 0.000072324 - 1.637401111
142 RY*(13)C4 s(15.21%)p2.51(38.24%)d3.06(46.55%) 0.000054206 - 2.882283992
143 RY*(14)C4 s(17.89%)p0.92(16.43%)d3.67(65.68%) 0.000047750 - 2.234208365
144 RY*(15)C4 s(0.27%)p99.99(78.92%)d77.38(20.81%) 0.000032256 - 1.230407949
145 RY*(16)C4 s(14.61%)p4.49(65.54%)d1.36(19.85%) 0.000028558 - 2.356662277
146 RY*(17)C4 s(17.62%)p2.71(47.68%)d1.97(34.70%) 0.000024440 - 2.385241341
147 RY*(18)C4 s(0.01%)p1.00(0.74%)d99.99(99.26%) 0.000000198 - 3.286563972
148 RY*(19)C4 s(0.00%)p1.00(98.03%)d0.02(1.97%) 0.000000557 - 2.724633481
149 RY*(20)C4 s(5.65%)p11.09(62.73%)d5.59(31.61%) 0.000007287 - 3.178476349
150 RY*(21)C4 s(92.96%)p0.04(3.68%)d0.04(3.35%) 0.000000745 - 20.694391717
151 RY*(22)C4 s(4.06%)p0.54(2.21%)d23.10(93.74%) 0.000001332 - 3.426121060
152 RY*(1)C5 s(1.70%)p54.29(92.03%)d3.70(6.27%) 0.006157781 - 1.186071869
153 RY*(2)C5 s(1.36%)p64.71(88.01%)d7.81(10.63%) 0.003304902 - 1.307948033
154 RY*(3)C5 s(10.35%)p2.66(27.50%)d6.00(62.15%) 0.002038150 - 1.612264849
155 RY*(4)C5 s(34.62%)p1.57(54.37%)d0.32(11.01%) 0.000888518 - 1.368971523
156 RY*(5)C5 s(41.04%)p1.14(46.88%)d0.29(12.08%) 0.000722974 - 1.293668639
157 RY*(6)C5 s(6.87%)p0.96(6.62%)d12.59(86.51%) 0.000433777 - 2.381339194
158 RY*(7)C5 s(25.23%)p0.71(17.92%)d2.25(56.84%) 0.000323783 - 1.700007624
159 RY*(8)C5 s(22.00%)p1.35(29.68%)d2.20(48.32%) 0.000219027 - 2.957505795
160 RY*(9)C5 s(2.65%)p11.52(30.58%)d25.15(66.77%) 0.000180063 - 1.989729176
161 RY*(10)C5 s(1.19%)p35.65(42.34%)d47.55(56.47%) 0.000144080 - 2.217835126
162 RY*(11)C5 s(5.18%)p13.35(69.15%)d4.96(25.67%) 0.000110469 - 2.230762485
163 RY*(12)C5 s(18.04%)p1.36(24.57%)d3.18(57.40%) 0.000049103 - 2.380498342
164 RY*(13)C5 s(11.24%)p1.79(20.17%)d6.10(68.59%) 0.000036364 - 2.667273824
165 RY*(14)C5 s(4.53%)p6.41(29.07%)d14.64(66.40%) 0.000039603 - 1.519834483
166 RY*(15)C5 s(7.42%)p7.31(54.25%)d5.16(38.33%) 0.000016889 - 2.337723787
167 RY*(16)C5 s(1.71%)p25.28(43.23%)d32.19(55.06%) 0.000008929 - 1.124640533
168 RY*(17)C5 s(4.97%)p11.46(56.92%)d7.68(38.12%) 0.000018508 - 1.611771053
169 RY*(18)C5 s(14.40%)p3.81(54.85%)d2.14(30.75%) 0.000014834 - 2.858161526
170 RY*(19)C5 s(81.55%)p0.18(14.48%)d0.05(3.97%) 0.000001216 - 17.954210742
171 RY*(20)C5 s(1.06%)p89.11(94.18%)d4.50(4.76%) 0.000000973 - 3.047730384
172 RY*(21)C5 s(0.09%)p28.67(2.61%)d99.99(97.30%) 0.000000094 - 3.307530732
173 RY*(22)C5 s(2.78%)p0.35(0.97%)d34.65(96.25%) 0.000002058 - 3.468141743
174 RY*(1)N6 s(5.81%)p15.85(92.16%)d0.35(2.02%) 0.005589133 - 0.802930810
175 RY*(2)N6 s(0.34%)p99.99(89.76%)d29.46(9.91%) 0.002573749 - 1.390451702
176 RY*(3)N6 s(0.52%)p99.99(78.62%)d40.09(20.86%) 0.001173830 - 1.807670945
177 RY*(4)N6 s(22.18%)p2.39(53.03%)d1.12(24.79%) 0.000534315 - 1.400610162
178 RY*(5)N6 s(4.24%)p18.16(77.07%)d4.40(18.68%) 0.000484789 - 1.199429109
179 RY*(6)N6 s(32.10%)p0.70(22.60%)d1.41(45.29%) 0.000426840 - 1.883598691
180 RY*(7)N6 s(14.49%)p1.72(24.88%)d4.19(60.64%) 0.000262880 - 2.777859553
181 RY*(8)N6 s(1.11%)p14.29(15.85%)d74.87(83.04%) 0.000200413 - 3.379920480
182 RY*(9)N6 s(29.69%)p0.42(12.38%)d1.95(57.93%) 0.000165598 - 3.001257854
183 RY*(10)N6 s(5.34%)p4.86(25.97%)d12.86(68.68%) 0.000088235 - 2.327146293
184 RY*(11)N6 s(9.62%)p2.20(21.22%)d7.19(69.16%) 0.000066669 - 2.221370285
185 RY*(12)N6 s(30.52%)p0.62(19.03%)d1.65(50.45%) 0.000063887 - 2.696704365
186 RY*(13)N6 s(0.47%)p99.99(92.42%)d15.28(7.12%) 0.000020777 - 3.573293944
187 RY*(14)N6 s(15.75%)p0.33(5.14%)d5.02(79.11%) 0.000012311 - 2.871484972
188 RY*(15)N6 s(15.62%)p0.99(15.48%)d4.41(68.90%) 0.000022044 - 3.347964433
189 RY*(16)N6 s(3.34%)p1.95(6.53%)d26.97(90.13%) 0.000003314 - 3.922503048
190 RY*(17)N6 s(1.39%)p2.21(3.08%)d68.71(95.53%) 0.000002850 - 1.567657810
191 RY*(18)N6 s(0.54%)p99.99(99.08%)d0.70(0.38%) 0.000000849 - 3.817041062
192 RY*(19)N6 s(99.13%)p0.00(0.14%)d0.01(0.73%) 0.000000064 - 34.707396986
193 RY*(20)N6 s(4.47%)p17.07(76.35%)d4.29(19.18%) 0.000006056 - 3.850490428
194 RY*(21)N6 s(2.02%)p34.09(68.77%)d14.48(29.21%) 0.000002299 - 0.894639772
195 RY*(22)N6 s(1.43%)p0.44(0.63%)d68.58(97.94%) 0.000000191 - 4.918918337
196 RY*(1)C7 s(0.03%)p99.99(95.10%)d99.99(4.87%) 0.002458981 - 0.839971865
197 RY*(2)C7 s(6.73%)p6.47(43.50%)d7.40(49.77%) 0.001755696 - 1.095625475
198 RY*(3)C7 s(21.43%)p3.22(69.09%)d0.44(9.48%) 0.000587716 - 0.851550590
199 RY*(4)C7 s(22.25%)p3.16(70.26%)d0.34(7.49%) 0.000500806 - 1.057626787
200 RY*(5)C7 s(20.55%)p0.42(8.58%)d3.45(70.87%) 0.000267716 - 0.987779770
201 RY*(6)C7 s(0.48%)p28.01(13.45%)d99.99(86.07%) 0.000119097 - 1.446233659
202 RY*(7)C7 s(12.58%)p2.78(34.94%)d4.17(52.48%) 0.000118737 - 1.022927394
203 RY*(8)C7 s(10.84%)p4.11(44.49%)d4.12(44.68%) 0.000051562 - 2.570075649
204 RY*(9)C7 s(2.03%)p44.69(90.94%)d3.45(7.03%) 0.000008824 - 2.793316280
205 RY*(10)C7 s(97.22%)p0.01(0.81%)d0.02(1.97%) 0.000000257 - 22.548655961
206 RY*(11)C7 s(44.35%)p0.14(6.08%)d1.12(49.57%) 0.000005543 - 1.338169344
207 RY*(12)C7 s(2.27%)p39.52(89.78%)d3.50(7.95%) 0.000001500 - 2.745114037
208 RY*(13)C7 s(5.25%)p15.00(78.74%)d3.05(16.02%) 0.000002900 - 0.429100748
209 RY*(14)C7 s(0.82%)p2.34(1.91%)d99.99(97.27%) 0.000001893 - 3.430301978
210 RY*(15)C7 s(5.49%)p6.53(35.82%)d10.69(58.69%) 0.000007489 - 1.114257380
211 RY*(16)C7 s(1.50%)p2.66(4.01%)d62.82(94.49%) 0.000002001 - 2.750882487
212 RY*(17)C7 s(3.70%)p21.35(78.95%)d4.69(17.35%) 0.000004070 - 1.907463662
213 RY*(18)C7 s(1.78%)p1.58(2.82%)d53.56(95.40%) 0.000001829 - 3.174526049
214 RY*(19)C7 s(17.41%)p2.60(45.25%)d2.14(37.34%) 0.000009918 - 0.998860542
215 RY*(20)C7 s(0.97%)p6.68(6.51%)d94.88(92.51%) 0.000003623 - 3.425636815
216 RY*(21)C7 s(19.53%)p3.91(76.35%)d0.21(4.12%) 0.000007311 - 0.533857896
217 RY*(22)C7 s(2.74%)p1.15(3.15%)d34.37(94.11%) 0.000002527 - 3.261847653
218 RY*(1)H8 s(91.34%)p0.09(8.66%) 0.000483489 - 0.776622650
219 RY*(2)H8 s(91.23%)p0.10(8.77%) 0.000137337 - 2.097234842
220 RY*(3)H8 s(8.34%)p10.99(91.66%) 0.000122066 - 1.927811072
221 RY*(4)H8 s(5.85%)p16.08(94.15%) 0.000053194 - 2.208196146
222 RY*(5)H8 s(3.27%)p29.60(96.73%) 0.000029524 - 2.587775952
223 RY*(1)H9 s(97.52%)p0.03(2.48%) 0.000822749 - 0.512181784
224 RY*(2)H9 s(62.73%)p0.59(37.27%) 0.000140249 - 2.112649158
225 RY*(3)H9 s(34.79%)p1.87(65.21%) 0.000099808 - 2.029237485
226 RY*(4)H9 s(1.75%)p56.07(98.25%) 0.000048031 - 2.692697039
227 RY*(5)H9 s(3.23%)p29.93(96.77%) 0.000048010 - 2.270003147
228 RY*(1)H10 s(99.45%)p0.01(0.55%) 0.001858352 - 0.530033158
229 RY*(2)H10 s(79.00%)p0.27(21.00%) 0.000131602 - 2.154511239
230 RY*(3)H10 s(0.68%)p99.99(99.32%) 0.000100118 - 1.944431758
231 RY*(4)H10 s(19.96%)p4.01(80.04%) 0.000078210 - 2.058399529
232 RY*(5)H10 s(0.94%)p99.99(99.06%) 0.000050559 - 2.859700220
233 RY*(1)C11 s(16.83%)p3.82(64.33%)d1.12(18.84%) 0.002733991 - 0.962265909
234 RY*(2)C11 s(1.42%)p62.36(88.48%)d7.12(10.10%) 0.002408695 - 0.816468410
235 RY*(3)C11 s(19.04%)p3.56(67.72%)d0.70(13.24%) 0.000900182 - 1.056521351
236 RY*(4)C11 s(26.56%)p2.48(66.00%)d0.28(7.44%) 0.000413506 - 0.988424449
237 RY*(5)C11 s(4.20%)p3.72(15.62%)d19.08(80.18%) 0.000238742 - 1.180104329
238 RY*(6)C11 s(27.20%)p1.69(45.97%)d0.99(26.83%) 0.000152236 - 0.913094700
239 RY*(7)C11 s(2.36%)p13.81(32.53%)d27.64(65.12%) 0.000128081 - 1.188480572
240 RY*(8)C11 s(12.80%)p2.61(33.35%)d4.21(53.86%) 0.000097750 - 2.241722596
241 RY*(9)C11 s(13.99%)p1.39(19.45%)d4.76(66.56%) 0.000034634 - 1.166227596
242 RY*(10)C11 s(17.48%)p0.43(7.52%)d4.29(74.99%) 0.000031612 - 1.641121292
243 RY*(11)C11 s(20.20%)p2.35(47.44%)d1.60(32.36%) 0.000007895 - 1.033752429
244 RY*(12)C11 s(8.56%)p10.28(87.98%)d0.40(3.46%) 0.000001871 - 2.706220163
245 RY*(13)C11 s(5.25%)p5.98(31.38%)d12.07(63.37%) 0.000003992 - 1.928409849
246 RY*(14)C11 s(5.10%)p8.37(42.64%)d10.25(52.26%) 0.000009903 - 1.756553037
247 RY*(15)C11 s(8.25%)p3.79(31.24%)d7.34(60.51%) 0.000001310 - 1.427864307
248 RY*(16)C11 s(0.43%)p9.16(3.94%)d99.99(95.63%) 0.000000282 - 3.375203414
249 RY*(17)C11 s(98.42%)p0.01(0.57%)d0.01(1.01%) 0.000000127 - 22.837280082
250 RY*(18)C11 s(3.21%)p1.72(5.50%)d28.47(91.29%) 0.000001681 - 2.547896048
251 RY*(19)C11 s(2.64%)p30.95(81.75%)d5.91(15.61%) 0.000002380 - 2.086668196
252 RY*(20)C11 s(3.14%)p1.41(4.42%)d29.43(92.44%) 0.000002794 - 3.492424770
253 RY*(21)C11 s(2.42%)p37.55(90.98%)d2.72(6.59%) 0.000005252 - 2.668771780
254 RY*(22)C11 s(0.45%)p69.79(31.72%)d99.99(67.83%) 0.000001214 - 2.509472891
255 RY*(1)H12 s(95.93%)p0.04(4.07%) 0.001083108 - 0.618934030
256 RY*(2)H12 s(71.91%)p0.39(28.09%) 0.000165823 - 2.102721448
257 RY*(3)H12 s(28.61%)p2.50(71.39%) 0.000098015 - 2.018616716
258 RY*(4)H12 s(3.42%)p28.21(96.58%) 0.000049212 - 2.350893404
259 RY*(5)H12 s(0.17%)p99.99(99.83%) 0.000056576 - 2.599742961
260 RY*(1)H13 s(99.88%)p0.00(0.12%) 0.002386035 - 0.524643086
261 RY*(2)H13 s(64.15%)p0.56(35.85%) 0.000125789 - 2.125423880
262 RY*(3)H13 s(14.11%)p6.09(85.89%) 0.000102495 - 2.000917535
263 RY*(4)H13 s(20.90%)p3.78(79.10%) 0.000085015 - 2.092023626
264 RY*(5)H13 s(0.99%)p99.99(99.01%) 0.000054492 - 2.879711858
265 RY*(1)H14 s(94.02%)p0.06(5.98%) 0.000548646 - 0.656889871
266 RY*(2)H14 s(48.64%)p1.06(51.36%) 0.000126098 - 2.052067522
267 RY*(3)H14 s(50.58%)p0.98(49.42%) 0.000094794 - 2.038472822
268 RY*(4)H14 s(6.18%)p15.17(93.82%) 0.000046828 - 2.167380729
269 RY*(5)H14 s(0.61%)p99.99(99.39%) 0.000039039 - 2.760048951
270 RY*(1)H15 s(99.99%)p0.00(0.01%) 0.001374737 - 1.230395456
271 RY*(2)H15 s(0.90%)p99.99(99.10%) 0.000192263 - 1.896606461
272 RY*(3)H15 s(91.18%)p0.10(8.82%) 0.000147172 - 1.910183956
273 RY*(4)H15 s(3.70%)p26.02(96.30%) 0.000087429 - 2.602917626
274 RY*(5)H15 s(4.28%)p22.39(95.72%) 0.000040327 - 2.741736539
275 RY*(1)H16 s(99.45%)p0.01(0.55%) 0.000872318 - 1.204951331
276 RY*(2)H16 s(0.29%)p99.99(99.71%) 0.000321731 - 1.921627919
277 RY*(3)H16 s(89.50%)p0.12(10.50%) 0.000159463 - 1.986052137
278 RY*(4)H16 s(8.36%)p10.96(91.64%) 0.000067751 - 2.537732687
279 RY*(5)H16 s(2.44%)p39.93(97.56%) 0.000045510 - 2.625423455
280 RY*(1)O17 s(6.78%)p13.14(89.04%)d0.62(4.19%) 0.002333245 - 1.158946428
281 RY*(2)O17 s(0.22%)p99.99(94.98%)d21.99(4.80%) 0.001657100 - 0.703130170
282 RY*(3)O17 s(52.11%)p0.85(44.15%)d0.07(3.74%) 0.000786885 - 2.172137646
283 RY*(4)O17 s(13.33%)p1.34(17.82%)d5.17(68.85%) 0.000295009 - 1.838845731
284 RY*(5)O17 s(0.76%)p2.18(1.65%)d99.99(97.60%) 0.000235486 - 1.723067711
285 RY*(6)O17 s(16.80%)p3.28(55.07%)d1.67(28.13%) 0.000177963 - 1.307172690
286 RY*(7)O17 s(4.24%)p5.07(21.50%)d17.50(74.25%) 0.000132917 - 1.994249379
287 RY*(8)O17 s(3.20%)p29.79(95.29%)d0.47(1.51%) 0.000074005 - 1.803378879
288 RY*(9)O17 s(0.03%)p99.99(84.44%)d99.99(15.52%) 0.000031182 - 1.727454583
289 RY*(10)O17 s(11.44%)p6.14(70.18%)d1.61(18.38%) 0.000039343 - 1.715823234
290 RY*(11)O17 s(5.44%)p6.79(36.94%)d10.59(57.62%) 0.000023002 - 2.999110893
291 RY*(12)O17 s(0.01%)p1.00(99.29%)d0.01(0.70%) 0.000000199 - 4.999377564
292 RY*(13)O17 s(99.87%)p0.00(0.12%)d0.00(0.00%) 0.000000029 - 49.536254771
293 RY*(14)O17 s(0.11%)p14.49(1.59%)d99.99(98.30%) 0.000002288 - 6.268560718
294 RY*(15)O17 s(2.09%)p29.85(62.48%)d16.93(35.43%) 0.000005111 - 3.074116363
295 RY*(16)O17 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000017 - 6.646598855
296 RY*(17)O17 s(0.03%)p99.99(7.46%)d99.99(92.52%) 0.000000934 - 1.560792713
297 RY*(18)O17 s(0.00%)p1.00(13.58%)d6.36(86.42%) 0.000000496 - 6.043381540
298 RY*(19)O17 s(0.45%)p99.99(96.91%)d5.82(2.64%) 0.000001708 - 5.061476279
299 RY*(20)O17 s(0.23%)p1.12(0.26%)d99.99(99.51%) 0.000000296 - 6.944035458
300 RY*(21)O17 s(82.88%)p0.09(7.55%)d0.12(9.57%) 0.000008212 - 1.370853867
301 RY*(22)O17 s(0.04%)p23.35(0.92%)d99.99(99.04%) 0.000000165 - 6.785343267
302 RY*(1)C18 s(10.01%)p8.66(86.61%)d0.34(3.38%) 0.002269925 - 0.795007680
303 RY*(2)C18 s(0.00%)p1.00(79.49%)d0.26(20.51%) 0.000714448 - 0.954761095
304 RY*(3)C18 s(37.69%)p1.58(59.49%)d0.07(2.82%) 0.000473857 - 1.624002628
305 RY*(4)C18 s(36.77%)p1.51(55.48%)d0.21(7.75%) 0.000226605 - 0.756896579
306 RY*(5)C18 s(0.01%)p1.00(39.89%)d1.51(60.10%) 0.000129709 - 1.101483165
307 RY*(6)C18 s(19.20%)p0.84(16.06%)d3.37(64.74%) 0.000111094 - 1.329240042
308 RY*(7)C18 s(5.67%)p3.98(22.57%)d12.67(71.76%) 0.000040609 - 1.594816059
309 RY*(8)C18 s(0.05%)p99.99(41.01%)d99.99(58.94%) 0.000014270 - 1.365002594
310 RY*(9)C18 s(7.10%)p6.64(47.14%)d6.44(45.76%) 0.000009605 - 1.805833803
311 RY*(10)C18 s(51.87%)p0.86(44.72%)d0.07(3.40%) 0.000004031 - 1.489691557
312 RY*(11)C18 s(9.58%)p8.10(77.57%)d1.34(12.84%) 0.000004217 - 0.929882270
313 RY*(12)C18 s(0.02%)p99.99(21.99%)d99.99(77.99%) 0.000013835 - 1.620834235
314 RY*(13)C18 s(8.32%)p10.50(87.38%)d0.52(4.30%) 0.000005095 - 2.642338157
315 RY*(14)C18 s(1.39%)p0.84(1.17%)d70.02(97.44%) 0.000001192 - 3.380674577
316 RY*(15)C18 s(99.63%)p0.00(0.16%)d0.00(0.21%) 0.000000323 - 23.191474069
317 RY*(16)C18 s(0.00%)p1.00(24.74%)d3.04(75.26%) 0.000006252 - 2.523988518
318 RY*(17)C18 s(0.02%)p99.99(88.84%)d99.99(11.14%) 0.000000010 - 3.104345213
319 RY*(18)C18 s(0.00%)p1.00(3.77%)d25.49(96.22%) 0.000009212 - 2.417612843
320 RY*(19)C18 s(8.52%)p10.64(90.69%)d0.09(0.79%) 0.000004151 - 0.406441074
321 RY*(20)C18 s(0.76%)p7.65(5.82%)d99.99(93.42%) 0.000002650 - 2.396986607
322 RY*(21)C18 s(3.21%)p1.32(4.23%)d28.87(92.57%) 0.000004016 - 1.923108366
323 RY*(22)C18 s(0.12%)p13.56(1.61%)d99.99(98.27%) 0.000003557 - 2.813594259
324 RY*(1)H19 s(92.64%)p0.08(7.36%) 0.000573592 - 0.896436655
325 RY*(2)H19 s(46.14%)p1.17(53.86%) 0.000150299 - 1.944608542
326 RY*(3)H19 s(0.00%)p1.00(100.00%) 0.000099366 - 1.942966540
327 RY*(4)H19 s(54.32%)p0.84(45.68%) 0.000059792 - 2.088595573
328 RY*(5)H19 s(6.93%)p13.43(93.07%) 0.000013129 - 2.721842334
329 RY*(1)H20 s(98.23%)p0.02(1.77%) 0.001024152 - 0.957412056
330 RY*(2)H20 s(77.82%)p0.29(22.18%) 0.000194607 - 1.927040056
331 RY*(3)H20 s(0.89%)p99.99(99.11%) 0.000114104 - 2.035964271
332 RY*(4)H20 s(18.86%)p4.30(81.14%) 0.000077135 - 2.062475537
333 RY*(5)H20 s(4.22%)p22.69(95.78%) 0.000043667 - 2.655133607
334 RY*(1)H21 s(98.23%)p0.02(1.77%) 0.001028281 - 0.953006483
335 RY*(2)H21 s(78.01%)p0.28(21.99%) 0.000195189 - 1.928213800
336 RY*(3)H21 s(0.89%)p99.99(99.11%) 0.000114142 - 2.035428575
337 RY*(4)H21 s(18.90%)p4.29(81.10%) 0.000077186 - 2.060515071
338 RY*(5)H21 s(3.99%)p24.04(96.01%) 0.000043754 - 2.661271677
339 RY*(1)H22 s(97.04%)p0.03(2.96%) 0.001379152 - 0.754624509
340 RY*(2)H22 s(65.89%)p0.52(34.11%) 0.000295605 - 2.127193853
341 RY*(3)H22 s(24.49%)p3.08(75.51%) 0.000090214 - 2.267341907
342 RY*(4)H22 s(6.33%)p14.80(93.67%) 0.000046588 - 2.724220772
343 RY*(5)H22 s(6.28%)p14.93(93.72%) 0.000029521 - 2.189877486
344 RY*(1)H23 s(97.06%)p0.03(2.94%) 0.001380907 - 0.753830408
345 RY*(2)H23 s(65.33%)p0.53(34.67%) 0.000293700 - 2.127285977
346 RY*(3)H23 s(24.82%)p3.03(75.18%) 0.000090261 - 2.267322674
347 RY*(4)H23 s(6.48%)p14.44(93.52%) 0.000046384 - 2.724935632
348 RY*(5)H23 s(6.36%)p14.73(93.64%) 0.000029796 - 2.189635853

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 226, 227 1.989867333 - -0.796728325
2 BD(1)C1-C18 228, 229 1.990854259 - -0.622608130
3 BD(1)C1-H22 230, 231 1.984892440 - -0.501848401
4 BD(1)C1-H23 232, 233 1.984898443 - -0.501874106
5 BD(1)O2-C3 234, 235 1.991391836 - -0.879994265
6 BD(1)C3-C4 236, 237 1.974183491 - -0.661824061
7 BD(1)C3-O17 238, 239 1.995558604 - -1.053375114
8 BD(2)C3-O17 240, 241 1.989664449 - -0.358389712
9 BD(1)C4-C5 242, 243 1.977828684 - -0.734039024
10 BD(2)C4-C5 244, 245 1.864747164 - -0.265870536
11 BD(1)C4-H16 246, 247 1.974966186 - -0.512685404
12 BD(1)C5-N6 248, 249 1.986910100 - -0.832575747
13 BD(1)C5-H15 250, 251 1.971325409 - -0.525270551
14 BD(1)N6-C7 252, 253 1.987767406 - -0.747221464
15 BD(1)N6-C11 254, 255 1.988313208 - -0.746833722
16 BD(1)C7-H8 256, 257 1.989809938 - -0.537314062
17 BD(1)C7-H9 258, 259 1.990979001 - -0.534586304
18 BD(1)C7-H10 260, 261 1.990817075 - -0.532314221
19 BD(1)C11-H12 262, 263 1.988875435 - -0.531738841
20 BD(1)C11-H13 264, 265 1.989797962 - -0.530151078
21 BD(1)C11-H14 266, 267 1.990430843 - -0.535680863
22 BD(1)C18-H19 268, 269 1.982879368 - -0.497088157
23 BD(1)C18-H20 270, 271 1.988287787 - -0.495710520
24 BD(1)C18-H21 272, 273 1.988280317 - -0.495695133
25 CR(1)C1 274 1.999217957 - -10.088382213
26 CR(1)O2 275 1.999723062 - -18.943324408
27 CR(1)C3 276 1.999319768 - -10.158399788
28 CR(1)C4 277 1.999011194 - -10.016132317
29 CR(1)C5 278 1.999109051 - -10.072980726
30 CR(1)N6 279 1.999329839 - -14.191718286
31 CR(1)C7 280 1.999339124 - -10.081878950
32 CR(1)C11 281 1.999344049 - -10.078140408
33 CR(1)O17 282 1.999745386 - -18.818524037
34 CR(1)C18 283 1.999359285 - -10.019035584
35 LP(1)O2 284 1.966347179 - -0.556144727
36 LP(2)O2 285 1.808982799 - -0.306868351
37 LP(1)N6 286 1.680087488 - -0.263172408
38 LP(1)O17 287 1.978477488 - -0.672994780
39 LP(2)O17 288 1.849397321 - -0.242029059
40 RY*(1)C1 289 0.003889820 - 1.085679574
41 RY*(2)C1 290 0.002213512 - 1.096598958
42 RY*(3)C1 291 0.001908794 - 1.079047636
43 RY*(4)C1 292 0.001110998 - 1.245322854
44 RY*(5)C1 293 0.001005570 - 1.217578718
45 RY*(6)C1 294 0.000948509 - 1.392303953
46 RY*(7)C1 295 0.000308688 - 1.980539929
47 RY*(8)C1 296 0.000201862 - 1.063395822
48 RY*(9)C1 297 0.000181057 - 1.619248328
49 RY*(10)C1 298 0.000079623 - 0.823389871
50 RY*(11)C1 299 0.000044887 - 2.583281082
51 RY*(12)C1 300 0.000036570 - 1.453454592
52 RY*(13)C1 301 0.000000860 - 22.653008312
53 RY*(14)C1 302 0.000002072 - 3.400844996
54 RY*(15)C1 303 0.000008744 - 2.204787781
55 RY*(16)C1 304 0.000003904 - 1.924728556
56 RY*(17)C1 305 0.000000253 - 1.951475620
57 RY*(18)C1 306 0.000000242 - 2.406071969
58 RY*(19)C1 307 0.000003671 - 1.531054638
59 RY*(20)C1 308 0.000000139 - 2.800953055
60 RY*(21)C1 309 0.000001861 - 2.377440087
61 RY*(22)C1 310 0.000000494 - 3.444389326
62 RY*(1)O2 311 0.005314236 - 0.779454403
63 RY*(2)O2 312 0.002811160 - 0.880648429
64 RY*(3)O2 313 0.001549660 - 0.985692200
65 RY*(4)O2 314 0.000989975 - 1.254528023
66 RY*(5)O2 315 0.000605816 - 1.438927052
67 RY*(6)O2 316 0.000451753 - 1.420663095
68 RY*(7)O2 317 0.000185536 - 2.475756451
69 RY*(8)O2 318 0.000155080 - 0.842359136
70 RY*(9)O2 319 0.000108428 - 3.242822508
71 RY*(10)O2 320 0.000065459 - 2.570983084
72 RY*(11)O2 321 0.000012551 - 4.552698576
73 RY*(12)O2 322 0.000014065 - 2.293651869
74 RY*(13)O2 323 0.000016490 - 2.271710240
75 RY*(14)O2 324 0.000000825 - 6.881838177
76 RY*(15)O2 325 0.000000049 - 49.530851331
77 RY*(16)O2 326 0.000003944 - 6.324352206
78 RY*(17)O2 327 0.000005291 - 1.988752224
79 RY*(18)O2 328 0.000001037 - 6.743987467
80 RY*(19)O2 329 0.000000150 - 4.908408458
81 RY*(20)O2 330 0.000006626 - 7.141876761
82 RY*(21)O2 331 0.000000703 - 3.971422125
83 RY*(22)O2 332 0.000000290 - 6.909393526
84 RY*(1)C3 333 0.019932159 - 1.165974566
85 RY*(2)C3 334 0.005550772 - 1.582399028
86 RY*(3)C3 335 0.003181307 - 2.217365673
87 RY*(4)C3 336 0.002933126 - 2.924753844
88 RY*(5)C3 337 0.001663858 - 1.850551553
89 RY*(6)C3 338 0.000921058 - 2.399832983
90 RY*(7)C3 339 0.000544144 - 2.005351642
91 RY*(8)C3 340 0.000274390 - 1.794753832
92 RY*(9)C3 341 0.000201616 - 0.710273919
93 RY*(10)C3 342 0.000144463 - 3.185945770
94 RY*(11)C3 343 0.000092131 - 6.286611046
95 RY*(12)C3 344 0.000077898 - 1.064084325
96 RY*(13)C3 345 0.000037109 - 6.476000798
97 RY*(14)C3 346 0.000011394 - 3.210760866
98 RY*(15)C3 347 0.000015414 - 3.858264394
99 RY*(16)C3 348 0.000000687 - 2.893955466
100 RY*(17)C3 349 0.000004814 - 2.828342941
101 RY*(18)C3 350 0.000002273 - 2.771479656
102 RY*(19)C3 351 0.000005214 - 2.782534005
103 RY*(20)C3 352 0.000009403 - 4.452696179
104 RY*(21)C3 353 0.000002048 - 5.767805289
105 RY*(22)C3 354 0.000005972 - 3.203015042
106 RY*(1)C4 355 0.004109758 - 1.362102801
107 RY*(2)C4 356 0.003291634 - 1.206607075
108 RY*(3)C4 357 0.002347470 - 0.475781200
109 RY*(4)C4 358 0.001152681 - 1.553614402
110 RY*(5)C4 359 0.000427600 - 1.576530394
111 RY*(6)C4 360 0.000428803 - 1.032799979
112 RY*(7)C4 361 0.000321109 - 1.998109686
113 RY*(8)C4 362 0.000193350 - 1.389356190
114 RY*(9)C4 363 0.000154593 - 2.025938337
115 RY*(10)C4 364 0.000126845 - 2.528979436
116 RY*(11)C4 365 0.000109430 - 2.295412881
117 RY*(12)C4 366 0.000072324 - 1.637401111
118 RY*(13)C4 367 0.000054206 - 2.882283992
119 RY*(14)C4 368 0.000047750 - 2.234208365
120 RY*(15)C4 369 0.000032256 - 1.230407949
121 RY*(16)C4 370 0.000028558 - 2.356662277
122 RY*(17)C4 371 0.000024440 - 2.385241341
123 RY*(18)C4 372 0.000000198 - 3.286563972
124 RY*(19)C4 373 0.000000557 - 2.724633481
125 RY*(20)C4 374 0.000007287 - 3.178476349
126 RY*(21)C4 375 0.000000745 - 20.694391717
127 RY*(22)C4 376 0.000001332 - 3.426121060
128 RY*(1)C5 377 0.006157781 - 1.186071869
129 RY*(2)C5 378 0.003304902 - 1.307948033
130 RY*(3)C5 379 0.002038150 - 1.612264849
131 RY*(4)C5 380 0.000888518 - 1.368971523
132 RY*(5)C5 381 0.000722974 - 1.293668639
133 RY*(6)C5 382 0.000433777 - 2.381339194
134 RY*(7)C5 383 0.000323783 - 1.700007624
135 RY*(8)C5 384 0.000219027 - 2.957505795
136 RY*(9)C5 385 0.000180063 - 1.989729176
137 RY*(10)C5 386 0.000144080 - 2.217835126
138 RY*(11)C5 387 0.000110469 - 2.230762485
139 RY*(12)C5 388 0.000049103 - 2.380498342
140 RY*(13)C5 389 0.000036364 - 2.667273824
141 RY*(14)C5 390 0.000039603 - 1.519834483
142 RY*(15)C5 391 0.000016889 - 2.337723787
143 RY*(16)C5 392 0.000008929 - 1.124640533
144 RY*(17)C5 393 0.000018508 - 1.611771053
145 RY*(18)C5 394 0.000014834 - 2.858161526
146 RY*(19)C5 395 0.000001216 - 17.954210742
147 RY*(20)C5 396 0.000000973 - 3.047730384
148 RY*(21)C5 397 0.000000094 - 3.307530732
149 RY*(22)C5 398 0.000002058 - 3.468141743
150 RY*(1)N6 399 0.005589133 - 0.802930810
151 RY*(2)N6 400 0.002573749 - 1.390451702
152 RY*(3)N6 401 0.001173830 - 1.807670945
153 RY*(4)N6 402 0.000534315 - 1.400610162
154 RY*(5)N6 403 0.000484789 - 1.199429109
155 RY*(6)N6 404 0.000426840 - 1.883598691
156 RY*(7)N6 405 0.000262880 - 2.777859553
157 RY*(8)N6 406 0.000200413 - 3.379920480
158 RY*(9)N6 407 0.000165598 - 3.001257854
159 RY*(10)N6 408 0.000088235 - 2.327146293
160 RY*(11)N6 409 0.000066669 - 2.221370285
161 RY*(12)N6 410 0.000063887 - 2.696704365
162 RY*(13)N6 411 0.000020777 - 3.573293944
163 RY*(14)N6 412 0.000012311 - 2.871484972
164 RY*(15)N6 413 0.000022044 - 3.347964433
165 RY*(16)N6 414 0.000003314 - 3.922503048
166 RY*(17)N6 415 0.000002850 - 1.567657810
167 RY*(18)N6 416 0.000000849 - 3.817041062
168 RY*(19)N6 417 0.000000064 - 34.707396986
169 RY*(20)N6 418 0.000006056 - 3.850490428
170 RY*(21)N6 419 0.000002299 - 0.894639772
171 RY*(22)N6 420 0.000000191 - 4.918918337
172 RY*(1)C7 421 0.002458981 - 0.839971865
173 RY*(2)C7 422 0.001755696 - 1.095625475
174 RY*(3)C7 423 0.000587716 - 0.851550590
175 RY*(4)C7 424 0.000500806 - 1.057626787
176 RY*(5)C7 425 0.000267716 - 0.987779770
177 RY*(6)C7 426 0.000119097 - 1.446233659
178 RY*(7)C7 427 0.000118737 - 1.022927394
179 RY*(8)C7 428 0.000051562 - 2.570075649
180 RY*(9)C7 429 0.000008824 - 2.793316280
181 RY*(10)C7 430 0.000000257 - 22.548655961
182 RY*(11)C7 431 0.000005543 - 1.338169344
183 RY*(12)C7 432 0.000001500 - 2.745114037
184 RY*(13)C7 433 0.000002900 - 0.429100748
185 RY*(14)C7 434 0.000001893 - 3.430301978
186 RY*(15)C7 435 0.000007489 - 1.114257380
187 RY*(16)C7 436 0.000002001 - 2.750882487
188 RY*(17)C7 437 0.000004070 - 1.907463662
189 RY*(18)C7 438 0.000001829 - 3.174526049
190 RY*(19)C7 439 0.000009918 - 0.998860542
191 RY*(20)C7 440 0.000003623 - 3.425636815
192 RY*(21)C7 441 0.000007311 - 0.533857896
193 RY*(22)C7 442 0.000002527 - 3.261847653
194 RY*(1)H8 443 0.000483489 - 0.776622650
195 RY*(2)H8 444 0.000137337 - 2.097234842
196 RY*(3)H8 445 0.000122066 - 1.927811072
197 RY*(4)H8 446 0.000053194 - 2.208196146
198 RY*(5)H8 447 0.000029524 - 2.587775952
199 RY*(1)H9 448 0.000822749 - 0.512181784
200 RY*(2)H9 449 0.000140249 - 2.112649158
201 RY*(3)H9 450 0.000099808 - 2.029237485
202 RY*(4)H9 451 0.000048031 - 2.692697039
203 RY*(5)H9 452 0.000048010 - 2.270003147
204 RY*(1)H10 453 0.001858352 - 0.530033158
205 RY*(2)H10 454 0.000131602 - 2.154511239
206 RY*(3)H10 455 0.000100118 - 1.944431758
207 RY*(4)H10 456 0.000078210 - 2.058399529
208 RY*(5)H10 457 0.000050559 - 2.859700220
209 RY*(1)C11 458 0.002733991 - 0.962265909
210 RY*(2)C11 459 0.002408695 - 0.816468410
211 RY*(3)C11 460 0.000900182 - 1.056521351
212 RY*(4)C11 461 0.000413506 - 0.988424449
213 RY*(5)C11 462 0.000238742 - 1.180104329
214 RY*(6)C11 463 0.000152236 - 0.913094700
215 RY*(7)C11 464 0.000128081 - 1.188480572
216 RY*(8)C11 465 0.000097750 - 2.241722596
217 RY*(9)C11 466 0.000034634 - 1.166227596
218 RY*(10)C11 467 0.000031612 - 1.641121292
219 RY*(11)C11 468 0.000007895 - 1.033752429
220 RY*(12)C11 469 0.000001871 - 2.706220163
221 RY*(13)C11 470 0.000003992 - 1.928409849
222 RY*(14)C11 471 0.000009903 - 1.756553037
223 RY*(15)C11 472 0.000001310 - 1.427864307
224 RY*(16)C11 473 0.000000282 - 3.375203414
225 RY*(17)C11 474 0.000000127 - 22.837280082
226 RY*(18)C11 475 0.000001681 - 2.547896048
227 RY*(19)C11 476 0.000002380 - 2.086668196
228 RY*(20)C11 477 0.000002794 - 3.492424770
229 RY*(21)C11 478 0.000005252 - 2.668771780
230 RY*(22)C11 479 0.000001214 - 2.509472891
231 RY*(1)H12 480 0.001083108 - 0.618934030
232 RY*(2)H12 481 0.000165823 - 2.102721448
233 RY*(3)H12 482 0.000098015 - 2.018616716
234 RY*(4)H12 483 0.000049212 - 2.350893404
235 RY*(5)H12 484 0.000056576 - 2.599742961
236 RY*(1)H13 485 0.002386035 - 0.524643086
237 RY*(2)H13 486 0.000125789 - 2.125423880
238 RY*(3)H13 487 0.000102495 - 2.000917535
239 RY*(4)H13 488 0.000085015 - 2.092023626
240 RY*(5)H13 489 0.000054492 - 2.879711858
241 RY*(1)H14 490 0.000548646 - 0.656889871
242 RY*(2)H14 491 0.000126098 - 2.052067522
243 RY*(3)H14 492 0.000094794 - 2.038472822
244 RY*(4)H14 493 0.000046828 - 2.167380729
245 RY*(5)H14 494 0.000039039 - 2.760048951
246 RY*(1)H15 495 0.001374737 - 1.230395456
247 RY*(2)H15 496 0.000192263 - 1.896606461
248 RY*(3)H15 497 0.000147172 - 1.910183956
249 RY*(4)H15 498 0.000087429 - 2.602917626
250 RY*(5)H15 499 0.000040327 - 2.741736539
251 RY*(1)H16 500 0.000872318 - 1.204951331
252 RY*(2)H16 501 0.000321731 - 1.921627919
253 RY*(3)H16 502 0.000159463 - 1.986052137
254 RY*(4)H16 503 0.000067751 - 2.537732687
255 RY*(5)H16 504 0.000045510 - 2.625423455
256 RY*(1)O17 505 0.002333245 - 1.158946428
257 RY*(2)O17 506 0.001657100 - 0.703130170
258 RY*(3)O17 507 0.000786885 - 2.172137646
259 RY*(4)O17 508 0.000295009 - 1.838845731
260 RY*(5)O17 509 0.000235486 - 1.723067711
261 RY*(6)O17 510 0.000177963 - 1.307172690
262 RY*(7)O17 511 0.000132917 - 1.994249379
263 RY*(8)O17 512 0.000074005 - 1.803378879
264 RY*(9)O17 513 0.000031182 - 1.727454583
265 RY*(10)O17 514 0.000039343 - 1.715823234
266 RY*(11)O17 515 0.000023002 - 2.999110893
267 RY*(12)O17 516 0.000000199 - 4.999377564
268 RY*(13)O17 517 0.000000029 - 49.536254771
269 RY*(14)O17 518 0.000002288 - 6.268560718
270 RY*(15)O17 519 0.000005111 - 3.074116363
271 RY*(16)O17 520 0.000000017 - 6.646598855
272 RY*(17)O17 521 0.000000934 - 1.560792713
273 RY*(18)O17 522 0.000000496 - 6.043381540
274 RY*(19)O17 523 0.000001708 - 5.061476279
275 RY*(20)O17 524 0.000000296 - 6.944035458
276 RY*(21)O17 525 0.000008212 - 1.370853867
277 RY*(22)O17 526 0.000000165 - 6.785343267
278 RY*(1)C18 527 0.002269925 - 0.795007680
279 RY*(2)C18 528 0.000714448 - 0.954761095
280 RY*(3)C18 529 0.000473857 - 1.624002628
281 RY*(4)C18 530 0.000226605 - 0.756896579
282 RY*(5)C18 531 0.000129709 - 1.101483165
283 RY*(6)C18 532 0.000111094 - 1.329240042
284 RY*(7)C18 533 0.000040609 - 1.594816059
285 RY*(8)C18 534 0.000014270 - 1.365002594
286 RY*(9)C18 535 0.000009605 - 1.805833803
287 RY*(10)C18 536 0.000004031 - 1.489691557
288 RY*(11)C18 537 0.000004217 - 0.929882270
289 RY*(12)C18 538 0.000013835 - 1.620834235
290 RY*(13)C18 539 0.000005095 - 2.642338157
291 RY*(14)C18 540 0.000001192 - 3.380674577
292 RY*(15)C18 541 0.000000323 - 23.191474069
293 RY*(16)C18 542 0.000006252 - 2.523988518
294 RY*(17)C18 543 0.000000010 - 3.104345213
295 RY*(18)C18 544 0.000009212 - 2.417612843
296 RY*(19)C18 545 0.000004151 - 0.406441074
297 RY*(20)C18 546 0.000002650 - 2.396986607
298 RY*(21)C18 547 0.000004016 - 1.923108366
299 RY*(22)C18 548 0.000003557 - 2.813594259
300 RY*(1)H19 549 0.000573592 - 0.896436655
301 RY*(2)H19 550 0.000150299 - 1.944608542
302 RY*(3)H19 551 0.000099366 - 1.942966540
303 RY*(4)H19 552 0.000059792 - 2.088595573
304 RY*(5)H19 553 0.000013129 - 2.721842334
305 RY*(1)H20 554 0.001024152 - 0.957412056
306 RY*(2)H20 555 0.000194607 - 1.927040056
307 RY*(3)H20 556 0.000114104 - 2.035964271
308 RY*(4)H20 557 0.000077135 - 2.062475537
309 RY*(5)H20 558 0.000043667 - 2.655133607
310 RY*(1)H21 559 0.001028281 - 0.953006483
311 RY*(2)H21 560 0.000195189 - 1.928213800
312 RY*(3)H21 561 0.000114142 - 2.035428575
313 RY*(4)H21 562 0.000077186 - 2.060515071
314 RY*(5)H21 563 0.000043754 - 2.661271677
315 RY*(1)H22 564 0.001379152 - 0.754624509
316 RY*(2)H22 565 0.000295605 - 2.127193853
317 RY*(3)H22 566 0.000090214 - 2.267341907
318 RY*(4)H22 567 0.000046588 - 2.724220772
319 RY*(5)H22 568 0.000029521 - 2.189877486
320 RY*(1)H23 569 0.001380907 - 0.753830408
321 RY*(2)H23 570 0.000293700 - 2.127285977
322 RY*(3)H23 571 0.000090261 - 2.267322674
323 RY*(4)H23 572 0.000046384 - 2.724935632
324 RY*(5)H23 573 0.000029796 - 2.189635853
325 BD*(1)C1-O2 0.031007858 - 0.277125584
326 BD*(1)C1-C18 0.007672166 - 0.396878099
327 BD*(1)C1-H22 0.021911880 - 0.400064677
328 BD*(1)C1-H23 0.021934486 - 0.399905130
329 BD*(1)O2-C3 0.103690684 - 0.371286614
330 BD*(1)C3-C4 0.052472634 - 0.477366984
331 BD*(1)C3-O17 0.021376831 - 0.622885101
332 BD*(2)C3-O17 0.315607809 - 0.023296288
333 BD*(1)C4-C5 0.012686653 - 0.617474125
334 BD*(2)C4-C5 0.250685956 - 0.030974553
335 BD*(1)C4-H16 0.014461769 - 0.446769999
336 BD*(1)C5-N6 0.024066899 - 0.486031858
337 BD*(1)C5-H15 0.018471392 - 0.428854928
338 BD*(1)N6-C7 0.014435920 - 0.324918991
339 BD*(1)N6-C11 0.020231209 - 0.329606802
340 BD*(1)C7-H8 0.005487382 - 0.381363983
341 BD*(1)C7-H9 0.012086088 - 0.374563934
342 BD*(1)C7-H10 0.020880237 - 0.367356495
343 BD*(1)C11-H12 0.010763479 - 0.381713054
344 BD*(1)C11-H13 0.019609075 - 0.369465275
345 BD*(1)C11-H14 0.006166790 - 0.380528037
346 BD*(1)C18-H19 0.004473866 - 0.398691879
347 BD*(1)C18-H20 0.008738044 - 0.403602848
348 BD*(1)C18-H21 0.008737672 - 0.403614793

Quote

This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk