WebMO Job Summary

385312: C7H13O2N 1,4-conjugate addition zwitterion, 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 -479.827546172 Hartree
Dipole Moment 8.6849 Debye
Server class (386895)
CPU time 590.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.0093359 0.10038064066
b 0.5061355 0.01688286301
c 0.4456060 0.01486381622

Partial Charges

Atom Symbol Charge
1 C 0.149987  
2 C -0.503581  
3 H 0.117049  
4 H 0.114894  
5 H 0.118497  
6 O -0.383738  
7 C -0.080385  
8 C -0.122144  
9 C 0.034555  
10 N -0.028755  
11 C -0.225090  
12 H 0.169029  
13 H 0.155750  
14 H 0.134904  
15 C -0.231349  
16 H 0.173231  
17 H 0.133726  
18 H 0.155845  
19 H 0.263218  
20 H 0.085619  
21 O -0.466584  
22 H 0.119973  
23 H 0.115350  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.12312
2 - 2 - -19.05986
3 - 2 - -14.43883
4 - 2 - -10.25372
5 - 2 - -10.24822
6 - 2 - -10.24716
7 - 2 - -10.1978
8 - 2 - -10.19074
9 - 2 - -10.14783
10 - 2 - -10.12506
11 - 2 - -1.05753
12 - 2 - -1.02043
13 - 2 - -0.97017
14 - 2 - -0.77478
15 - 2 - -0.7736
16 - 2 - -0.74789
17 - 2 - -0.7008
18 - 2 - -0.64155
19 - 2 - -0.603
20 - 2 - -0.56867
21 - 2 - -0.53255
22 - 2 - -0.52156
23 - 2 - -0.49643
24 - 2 - -0.46804
25 - 2 - -0.46235
26 - 2 - -0.4601
27 - 2 - -0.43754
28 - 2 - -0.4331
29 - 2 - -0.42922
30 - 2 - -0.41759
31 - 2 - -0.3889
32 - 2 - -0.38064
33 - 2 - -0.37042
34 - 2 - -0.33561
35 - 2 - -0.32211
36 - 2 - -0.26816
37 - 2 - -0.2653
38 - 2 - -0.2343
39 - 2 - -0.19103
40 - 0 - -0.02545
41 - 0 - -0.00389
42 - 0 - 0.00359
43 - 0 - 0.01466
44 - 0 - 0.02117
45 - 0 - 0.02322
46 - 0 - 0.028
47 - 0 - 0.04667
48 - 0 - 0.04909
49 - 0 - 0.05158
50 - 0 - 0.05336
51 - 0 - 0.05773
52 - 0 - 0.06082
53 - 0 - 0.06323
54 - 0 - 0.07775
55 - 0 - 0.08475
56 - 0 - 0.08863
57 - 0 - 0.09405
58 - 0 - 0.09967
59 - 0 - 0.10664
60 - 0 - 0.10999
61 - 0 - 0.11726
62 - 0 - 0.12581
63 - 0 - 0.13208
64 - 0 - 0.13422
65 - 0 - 0.13846
66 - 0 - 0.14623
67 - 0 - 0.1518
68 - 0 - 0.1593
69 - 0 - 0.16548
70 - 0 - 0.16805
71 - 0 - 0.17556
72 - 0 - 0.17866
73 - 0 - 0.18065
74 - 0 - 0.18915
75 - 0 - 0.19547
76 - 0 - 0.20644
77 - 0 - 0.20935
78 - 0 - 0.2159
79 - 0 - 0.22432
80 - 0 - 0.22618
81 - 0 - 0.23027
82 - 0 - 0.23627
83 - 0 - 0.24334
84 - 0 - 0.2481
85 - 0 - 0.25017
86 - 0 - 0.25502
87 - 0 - 0.26106
88 - 0 - 0.26968
89 - 0 - 0.27965
90 - 0 - 0.28783
91 - 0 - 0.29804
92 - 0 - 0.31251
93 - 0 - 0.32295
94 - 0 - 0.33468
95 - 0 - 0.3492
96 - 0 - 0.35356
97 - 0 - 0.37147
98 - 0 - 0.37634
99 - 0 - 0.38102
100 - 0 - 0.39384
101 - 0 - 0.4058
102 - 0 - 0.41532
103 - 0 - 0.43054
104 - 0 - 0.43602
105 - 0 - 0.44309
106 - 0 - 0.44739
107 - 0 - 0.45093
108 - 0 - 0.45358
109 - 0 - 0.47416
110 - 0 - 0.4899
111 - 0 - 0.49205
112 - 0 - 0.51455
113 - 0 - 0.53428
114 - 0 - 0.54211
115 - 0 - 0.55207
116 - 0 - 0.55573
117 - 0 - 0.56292
118 - 0 - 0.56947
119 - 0 - 0.579
120 - 0 - 0.58408
121 - 0 - 0.59583
122 - 0 - 0.60122
123 - 0 - 0.60992
124 - 0 - 0.62097
125 - 0 - 0.62966
126 - 0 - 0.6315
127 - 0 - 0.64087
128 - 0 - 0.64965
129 - 0 - 0.65432
130 - 0 - 0.67109
131 - 0 - 0.67513
132 - 0 - 0.67829
133 - 0 - 0.68916
134 - 0 - 0.70233
135 - 0 - 0.70798
136 - 0 - 0.70979
137 - 0 - 0.71617
138 - 0 - 0.73021
139 - 0 - 0.73908
140 - 0 - 0.7656
141 - 0 - 0.78788
142 - 0 - 0.80572
143 - 0 - 0.81557
144 - 0 - 0.82574
145 - 0 - 0.83564
146 - 0 - 0.84717
147 - 0 - 0.87984
148 - 0 - 0.8833
149 - 0 - 0.90124
150 - 0 - 0.92046
151 - 0 - 0.92737
152 - 0 - 0.93627
153 - 0 - 0.94293
154 - 0 - 0.95621
155 - 0 - 0.9688
156 - 0 - 0.97826
157 - 0 - 1.01181
158 - 0 - 1.02278
159 - 0 - 1.05762
160 - 0 - 1.07305
161 - 0 - 1.07906
162 - 0 - 1.09461
163 - 0 - 1.10049
164 - 0 - 1.10869
165 - 0 - 1.12136
166 - 0 - 1.13163
167 - 0 - 1.16924
168 - 0 - 1.17863
169 - 0 - 1.18477
170 - 0 - 1.20171
171 - 0 - 1.21596
172 - 0 - 1.21961
173 - 0 - 1.23143
174 - 0 - 1.24842
175 - 0 - 1.25185
176 - 0 - 1.26672
177 - 0 - 1.28512
178 - 0 - 1.30968
179 - 0 - 1.31936
180 - 0 - 1.33444
181 - 0 - 1.36181
182 - 0 - 1.38461
183 - 0 - 1.41623
184 - 0 - 1.41845
185 - 0 - 1.44495
186 - 0 - 1.46141
187 - 0 - 1.47247
188 - 0 - 1.48477
189 - 0 - 1.50991
190 - 0 - 1.51922
191 - 0 - 1.55658
192 - 0 - 1.57998
193 - 0 - 1.59049
194 - 0 - 1.60173
195 - 0 - 1.63997
196 - 0 - 1.65936
197 - 0 - 1.68061
198 - 0 - 1.69215
199 - 0 - 1.7287
200 - 0 - 1.73398
201 - 0 - 1.74156
202 - 0 - 1.75738
203 - 0 - 1.77283
204 - 0 - 1.79042
205 - 0 - 1.80399
206 - 0 - 1.81038
207 - 0 - 1.81668
208 - 0 - 1.84569
209 - 0 - 1.86103
210 - 0 - 1.86887
211 - 0 - 1.90845
212 - 0 - 1.93233
213 - 0 - 1.9866
214 - 0 - 2.03214
215 - 0 - 2.03924
216 - 0 - 2.05575
217 - 0 - 2.07787
218 - 0 - 2.13207
219 - 0 - 2.14764
220 - 0 - 2.15754
221 - 0 - 2.16114
222 - 0 - 2.16312
223 - 0 - 2.19829
224 - 0 - 2.20835
225 - 0 - 2.24184
226 - 0 - 2.25074
227 - 0 - 2.28944
228 - 0 - 2.29048
229 - 0 - 2.30503
230 - 0 - 2.31753
231 - 0 - 2.32146
232 - 0 - 2.32403
233 - 0 - 2.33469
234 - 0 - 2.35853
235 - 0 - 2.3881
236 - 0 - 2.40258
237 - 0 - 2.4145
238 - 0 - 2.42635
239 - 0 - 2.48781
240 - 0 - 2.51172
241 - 0 - 2.52951
242 - 0 - 2.55718
243 - 0 - 2.60563
244 - 0 - 2.6156
245 - 0 - 2.62912
246 - 0 - 2.66719
247 - 0 - 2.67794
248 - 0 - 2.6912
249 - 0 - 2.69909
250 - 0 - 2.71439
251 - 0 - 2.74011
252 - 0 - 2.7636
253 - 0 - 2.79038
254 - 0 - 2.82412
255 - 0 - 2.84097
256 - 0 - 2.87758
257 - 0 - 2.88892
258 - 0 - 2.91739
259 - 0 - 2.94006
260 - 0 - 2.97924
261 - 0 - 3.07545
262 - 0 - 3.08439
263 - 0 - 3.11965
264 - 0 - 3.15989
265 - 0 - 3.19723
266 - 0 - 3.20463
267 - 0 - 3.2163
268 - 0 - 3.21829
269 - 0 - 3.23598
270 - 0 - 3.26636
271 - 0 - 3.27675
272 - 0 - 3.28515
273 - 0 - 3.29551
274 - 0 - 3.31308
275 - 0 - 3.32765
276 - 0 - 3.33624
277 - 0 - 3.38914
278 - 0 - 3.40821
279 - 0 - 3.40953
280 - 0 - 3.41975
281 - 0 - 3.42595
282 - 0 - 3.43385
283 - 0 - 3.4591
284 - 0 - 3.4642
285 - 0 - 3.49828
286 - 0 - 3.52685
287 - 0 - 3.54662
288 - 0 - 3.5528
289 - 0 - 3.57512
290 - 0 - 3.5799
291 - 0 - 3.60323
292 - 0 - 3.60966
293 - 0 - 3.65147
294 - 0 - 3.66987
295 - 0 - 3.68912
296 - 0 - 3.71295
297 - 0 - 3.72972
298 - 0 - 3.7603
299 - 0 - 3.82453
300 - 0 - 3.83877
301 - 0 - 3.87811
302 - 0 - 3.97003
303 - 0 - 4.04055
304 - 0 - 4.0811
305 - 0 - 4.15557
306 - 0 - 4.18568
307 - 0 - 4.20127
308 - 0 - 4.20799
309 - 0 - 4.22892
310 - 0 - 4.24652
311 - 0 - 4.25158
312 - 0 - 4.34235
313 - 0 - 4.5219
314 - 0 - 4.58201
315 - 0 - 4.81026
316 - 0 - 4.81984
317 - 0 - 4.91851
318 - 0 - 5.05527
319 - 0 - 5.13787
320 - 0 - 5.16169
321 - 0 - 5.2149
322 - 0 - 5.2686
323 - 0 - 5.30316
324 - 0 - 5.35302
325 - 0 - 5.4315
326 - 0 - 5.52548
327 - 0 - 5.76209
328 - 0 - 6.10596
329 - 0 - 6.83142
330 - 0 - 6.9389
331 - 0 - 6.99402
332 - 0 - 7.05328
333 - 0 - 7.07287
334 - 0 - 7.16446
335 - 0 - 7.26648
336 - 0 - 7.29397
337 - 0 - 7.49651
338 - 0 - 7.53881
339 - 0 - 23.72985
340 - 0 - 23.93393
341 - 0 - 23.95196
342 - 0 - 23.97969
343 - 0 - 24.04461
344 - 0 - 24.14734
345 - 0 - 24.33784
346 - 0 - 35.49905
347 - 0 - 50.038
348 - 0 - 50.05787
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.03272  
2 C -0.58495  
3 H 0.19892  
4 H 0.19771  
5 H 0.20001  
6 O -0.59091  
7 C 0.73188  
8 C -0.32597  
9 C -0.18980  
10 N -0.47879  
11 C -0.35152  
12 H 0.22747  
13 H 0.20711  
14 H 0.19960  
15 C -0.35197  
16 H 0.22976  
17 H 0.19917  
18 H 0.20714  
19 H 0.43433  
20 H 0.17084  
21 O -0.65393  
22 H 0.18004  
23 H 0.17657  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999225147 - -10.072614351
2 C1 Val(2S) 1.017850662 - -0.224201793
3 C1 Ryd(3S) 0.004186290 - 0.975203486
4 C1 Ryd(4S) 0.000169249 - 1.393157024
5 C1 Ryd(5S) 0.000003812 - 22.700332319
6 C1 Val(2p) 0.729461321 - -0.044311321
7 C1 Ryd(4p) 0.002002728 - 0.769530103
8 C1 Ryd(3p) 0.000541407 - 0.565288702
9 C1 Ryd(5p) 0.000156196 - 2.685981974
10 C1 Val(2p) 1.086219894 - -0.072807288
11 C1 Ryd(4p) 0.003041982 - 0.794434978
12 C1 Ryd(3p) 0.000346567 - 0.608302795
13 C1 Ryd(5p) 0.000222364 - 2.711769691
14 C1 Val(2p) 1.179012818 - -0.072724930
15 C1 Ryd(4p) 0.001797578 - 0.713965416
16 C1 Ryd(3p) 0.000454854 - 0.618002188
17 C1 Ryd(5p) 0.000098183 - 2.710774567
18 C1 Ryd(3d) 0.001191646 - 1.942825827
19 C1 Ryd(4d) 0.000243344 - 3.144115238
20 C1 Ryd(3d) 0.001177770 - 1.663456552
21 C1 Ryd(4d) 0.000119677 - 2.707189557
22 C1 Ryd(3d) 0.001149181 - 1.839778301
23 C1 Ryd(4d) 0.000221130 - 3.000054698
24 C1 Ryd(3d) 0.001883420 - 1.888391764
25 C1 Ryd(4d) 0.000171100 - 3.141433191
26 C1 Ryd(3d) 0.001680450 - 1.905974168
27 C1 Ryd(4d) 0.000090923 - 3.080101131
28 C2 Cor(1S) 1.999363016 - -10.007519962
29 C2 Val(2S) 1.094621849 - -0.242678588
30 C2 Ryd(3S) 0.000981259 - 0.801098502
31 C2 Ryd(4S) 0.000199796 - 0.853816144
32 C2 Ryd(5S) 0.000000614 - 23.192504736
33 C2 Val(2p) 1.162251403 - -0.077282886
34 C2 Ryd(4p) 0.001925331 - 0.667344363
35 C2 Ryd(3p) 0.000128158 - 0.288907243
36 C2 Ryd(5p) 0.000044724 - 3.153133948
37 C2 Val(2p) 1.110600703 - -0.076906282
38 C2 Ryd(4p) 0.000823299 - 0.585586458
39 C2 Ryd(3p) 0.000206444 - 0.218343167
40 C2 Ryd(5p) 0.000110685 - 3.122013320
41 C2 Val(2p) 1.207944149 - -0.077304244
42 C2 Ryd(4p) 0.000715983 - 0.581429582
43 C2 Ryd(3p) 0.000077316 - 0.226238383
44 C2 Ryd(5p) 0.000021098 - 3.170400858
45 C2 Ryd(3d) 0.001013897 - 1.945818482
46 C2 Ryd(4d) 0.000039452 - 2.900301116
47 C2 Ryd(3d) 0.000367757 - 1.698598662
48 C2 Ryd(4d) 0.000035335 - 2.681395002
49 C2 Ryd(3d) 0.001250909 - 1.900129906
50 C2 Ryd(4d) 0.000035549 - 2.877853023
51 C2 Ryd(3d) 0.000799291 - 1.879456501
52 C2 Ryd(4d) 0.000063184 - 2.849706965
53 C2 Ryd(3d) 0.001299348 - 1.910699925
54 C2 Ryd(4d) 0.000031256 - 2.896192871
55 H3 Val(1S) 0.799924996 - 0.040589468
56 H3 Ryd(2S) 0.000564584 - 0.697249376
57 H3 Ryd(3S) 0.000100129 - 2.087708326
58 H3 Ryd(2p) 0.000268452 - 2.816214834
59 H3 Ryd(2p) 0.000117194 - 2.074768420
60 H3 Ryd(2p) 0.000100473 - 1.972714597
61 H4 Val(1S) 0.800577003 - 0.048022651
62 H4 Ryd(2S) 0.001035215 - 0.935066292
63 H4 Ryd(3S) 0.000179186 - 1.875291574
64 H4 Ryd(2p) 0.000129965 - 2.089857056
65 H4 Ryd(2p) 0.000185660 - 2.394792333
66 H4 Ryd(2p) 0.000182067 - 2.395989935
67 H5 Val(1S) 0.798285382 - 0.050114849
68 H5 Ryd(2S) 0.001028364 - 0.927085698
69 H5 Ryd(3S) 0.000177608 - 1.879962586
70 H5 Ryd(2p) 0.000119559 - 2.025151961
71 H5 Ryd(2p) 0.000148255 - 2.221158931
72 H5 Ryd(2p) 0.000227768 - 2.638956474
73 O6 Cor(1S) 1.999721340 - -18.922940665
74 O6 Val(2S) 1.634194098 - -0.850481155
75 O6 Ryd(3S) 0.004434338 - 1.232172863
76 O6 Ryd(4S) 0.000187859 - 1.246829090
77 O6 Ryd(5S) 0.000000590 - 49.540123026
78 O6 Val(2p) 1.406139267 - -0.277790873
79 O6 Ryd(3p) 0.003167468 - 1.063369148
80 O6 Ryd(4p) 0.000632687 - 1.241228530
81 O6 Ryd(5p) 0.000044098 - 4.966302611
82 O6 Val(2p) 1.712655092 - -0.302708868
83 O6 Ryd(3p) 0.003392042 - 0.744887089
84 O6 Ryd(4p) 0.000618287 - 0.973674131
85 O6 Ryd(5p) 0.000104173 - 5.095508223
86 O6 Val(2p) 1.817655441 - -0.284587460
87 O6 Ryd(3p) 0.002459866 - 0.576086998
88 O6 Ryd(4p) 0.000491063 - 0.894656446
89 O6 Ryd(5p) 0.000007013 - 4.962369709
90 O6 Ryd(3d) 0.001310053 - 2.625939690
91 O6 Ryd(4d) 0.000049819 - 7.352233567
92 O6 Ryd(3d) 0.000259746 - 2.139941087
93 O6 Ryd(4d) 0.000017265 - 6.924445388
94 O6 Ryd(3d) 0.001503078 - 2.075490206
95 O6 Ryd(4d) 0.000034831 - 6.828141613
96 O6 Ryd(3d) 0.001057134 - 2.559268108
97 O6 Ryd(4d) 0.000052692 - 7.301610865
98 O6 Ryd(3d) 0.000703724 - 2.366308389
99 O6 Ryd(4d) 0.000012764 - 6.984842337
100 C7 Cor(1S) 1.999214427 - -10.134531148
101 C7 Val(2S) 0.776946637 - -0.081852524
102 C7 Ryd(4S) 0.002908976 - 1.114496604
103 C7 Ryd(3S) 0.000092012 - 0.693712302
104 C7 Ryd(5S) 0.000043028 - 21.467909616
105 C7 Val(2p) 0.919138738 - -0.024747976
106 C7 Ryd(4p) 0.004992406 - 1.476785607
107 C7 Ryd(3p) 0.000432684 - 0.581267709
108 C7 Ryd(5p) 0.000177980 - 2.276785355
109 C7 Val(2p) 0.740127373 - 0.036993147
110 C7 Ryd(4p) 0.017567422 - 1.130578102
111 C7 Ryd(3p) 0.000141589 - 0.466671727
112 C7 Ryd(5p) 0.000166820 - 2.542886950
113 C7 Val(2p) 0.792542392 - -0.077642750
114 C7 Ryd(4p) 0.004119886 - 0.901032082
115 C7 Ryd(3p) 0.000525017 - 0.490140765
116 C7 Ryd(5p) 0.000187907 - 2.543453495
117 C7 Ryd(4d) 0.002860716 - 3.142715444
118 C7 Ryd(3d) 0.000110788 - 3.077104229
119 C7 Ryd(3d) 0.001120346 - 2.705099297
120 C7 Ryd(4d) 0.000126798 - 2.733675706
121 C7 Ryd(4d) 0.001947257 - 2.758260070
122 C7 Ryd(3d) 0.000135700 - 2.576066167
123 C7 Ryd(3d) 0.001728701 - 3.224051633
124 C7 Ryd(4d) 0.000165061 - 3.321251223
125 C7 Ryd(3d) 0.000491811 - 2.849302985
126 C7 Ryd(4d) 0.000106431 - 2.969256481
127 C8 Cor(1S) 1.998698624 - -9.982245373
128 C8 Val(2S) 1.115664839 - -0.160315254
129 C8 Ryd(3S) 0.010435143 - 0.822116922
130 C8 Ryd(4S) 0.001057132 - 1.247031805
131 C8 Ryd(5S) 0.000017482 - 21.994605608
132 C8 Val(2p) 1.006676916 - 0.015549277
133 C8 Ryd(3p) 0.004281766 - 1.123234237
134 C8 Ryd(4p) 0.000095911 - 1.394012033
135 C8 Ryd(5p) 0.000156847 - 2.708944915
136 C8 Val(2p) 0.763495153 - -0.031639471
137 C8 Ryd(3p) 0.003235139 - 0.705166692
138 C8 Ryd(4p) 0.000107995 - 1.082963676
139 C8 Ryd(5p) 0.000051917 - 2.433539569
140 C8 Val(2p) 1.403723919 - -0.068464130
141 C8 Ryd(3p) 0.006093550 - 0.732832994
142 C8 Ryd(4p) 0.000139768 - 1.326760615
143 C8 Ryd(5p) 0.000081664 - 2.571093345
144 C8 Ryd(3d) 0.000864991 - 1.511459859
145 C8 Ryd(4d) 0.000166785 - 3.546141586
146 C8 Ryd(3d) 0.002619552 - 1.857864539
147 C8 Ryd(4d) 0.000300062 - 3.696185404
148 C8 Ryd(3d) 0.001457836 - 1.180882824
149 C8 Ryd(4d) 0.000086783 - 3.342010258
150 C8 Ryd(3d) 0.002066174 - 1.700555466
151 C8 Ryd(4d) 0.000108606 - 3.614243479
152 C8 Ryd(3d) 0.004084314 - 1.346953624
153 C8 Ryd(4d) 0.000203735 - 3.494642370
154 C9 Cor(1S) 1.998884602 - -10.057271628
155 C9 Val(2S) 0.962993700 - -0.190458657
156 C9 Ryd(3S) 0.010123190 - 0.685373916
157 C9 Ryd(4S) 0.001029318 - 0.935920147
158 C9 Ryd(5S) 0.000009108 - 22.634110534
159 C9 Val(2p) 0.839940437 - -0.058675354
160 C9 Ryd(3p) 0.004302300 - 0.803906165
161 C9 Ryd(4p) 0.000340848 - 0.976301704
162 C9 Ryd(5p) 0.000095788 - 2.936057764
163 C9 Val(2p) 1.213932365 - -0.123934822
164 C9 Ryd(3p) 0.003850598 - 0.623862457
165 C9 Ryd(4p) 0.000219155 - 0.788584673
166 C9 Ryd(5p) 0.000044449 - 2.554692510
167 C9 Val(2p) 1.144506630 - -0.057919010
168 C9 Ryd(3p) 0.004005012 - 0.988737121
169 C9 Ryd(4p) 0.000134728 - 1.046371800
170 C9 Ryd(5p) 0.000081425 - 2.687831959
171 C9 Ryd(3d) 0.000340378 - 1.865565515
172 C9 Ryd(4d) 0.000292282 - 2.971633688
173 C9 Ryd(3d) 0.001163411 - 2.230418917
174 C9 Ryd(4d) 0.000266965 - 3.300903463
175 C9 Ryd(3d) 0.000575628 - 1.722652006
176 C9 Ryd(4d) 0.000147161 - 2.687054091
177 C9 Ryd(3d) 0.000789601 - 1.994050890
178 C9 Ryd(4d) 0.000188787 - 3.141404411
179 C9 Ryd(3d) 0.001166303 - 1.929887639
180 C9 Ryd(4d) 0.000374367 - 3.325573279
181 N10 Cor(1S) 1.999476259 - -14.268367815
182 N10 Val(2S) 1.317497081 - -0.662163784
183 N10 Ryd(3S) 0.004109466 - 0.848835396
184 N10 Ryd(4S) 0.000875014 - 1.786604721
185 N10 Ryd(5S) 0.000002791 - 34.899578579
186 N10 Val(2p) 1.379274396 - -0.324822664
187 N10 Ryd(4p) 0.001575634 - 0.924868092
188 N10 Ryd(3p) 0.001920782 - 0.640455082
189 N10 Ryd(5p) 0.000027699 - 3.944290652
190 N10 Val(2p) 1.312380298 - -0.323823607
191 N10 Ryd(4p) 0.001018824 - 0.833108874
192 N10 Ryd(3p) 0.000804597 - 0.581199359
193 N10 Ryd(5p) 0.000054187 - 3.972686147
194 N10 Val(2p) 1.448091392 - -0.331806625
195 N10 Ryd(4p) 0.002852155 - 0.846979059
196 N10 Ryd(3p) 0.000778426 - 0.445933007
197 N10 Ryd(5p) 0.000026543 - 4.198068963
198 N10 Ryd(3d) 0.001878148 - 1.670422432
199 N10 Ryd(4d) 0.000082648 - 5.039900977
200 N10 Ryd(3d) 0.001069997 - 1.568168609
201 N10 Ryd(4d) 0.000138449 - 4.869515941
202 N10 Ryd(3d) 0.000318922 - 1.467420455
203 N10 Ryd(4d) 0.000104515 - 4.787374301
204 N10 Ryd(3d) 0.001231150 - 1.645817643
205 N10 Ryd(4d) 0.000106883 - 5.068499837
206 N10 Ryd(3d) 0.003025737 - 1.667486860
207 N10 Ryd(4d) 0.000068050 - 4.943523971
208 C11 Cor(1S) 1.999327943 - -10.113606205
209 C11 Val(2S) 1.085426804 - -0.312794033
210 C11 Ryd(4S) 0.000711367 - 1.018360086
211 C11 Ryd(3S) 0.000023540 - 0.547295828
212 C11 Ryd(5S) 0.000004193 - 23.357985289
213 C11 Val(2p) 1.183843572 - -0.153292743
214 C11 Ryd(4p) 0.002259427 - 0.681300917
215 C11 Ryd(3p) 0.000092651 - 0.439586361
216 C11 Ryd(5p) 0.000038872 - 2.844851319
217 C11 Val(2p) 0.866718508 - -0.133525276
218 C11 Ryd(4p) 0.002254874 - 0.606432276
219 C11 Ryd(3p) 0.000188352 - 0.433309460
220 C11 Ryd(5p) 0.000083696 - 2.784318574
221 C11 Val(2p) 1.202829504 - -0.159814904
222 C11 Ryd(4p) 0.001306974 - 0.591200015
223 C11 Ryd(3p) 0.000096779 - 0.463697843
224 C11 Ryd(5p) 0.000022528 - 2.822126622
225 C11 Ryd(3d) 0.001072541 - 1.770904239
226 C11 Ryd(4d) 0.000092756 - 2.957048193
227 C11 Ryd(3d) 0.001163896 - 1.684719959
228 C11 Ryd(4d) 0.000042252 - 2.853837863
229 C11 Ryd(3d) 0.000320998 - 1.628868139
230 C11 Ryd(4d) 0.000170573 - 2.750973245
231 C11 Ryd(3d) 0.001492734 - 1.800584112
232 C11 Ryd(4d) 0.000064346 - 3.001801727
233 C11 Ryd(3d) 0.001852125 - 1.844514932
234 C11 Ryd(4d) 0.000021005 - 3.038691754
235 H12 Val(1S) 0.771285895 - -0.000681133
236 H12 Ryd(3S) 0.000606389 - 1.599809302
237 H12 Ryd(2S) 0.000163906 - 1.009400638
238 H12 Ryd(2p) 0.000182607 - 2.366180504
239 H12 Ryd(2p) 0.000180939 - 2.478459385
240 H12 Ryd(2p) 0.000109965 - 2.016317357
241 H13 Val(1S) 0.791636091 - -0.019528004
242 H13 Ryd(2S) 0.000576777 - 1.102328337
243 H13 Ryd(3S) 0.000185212 - 1.555280455
244 H13 Ryd(2p) 0.000116920 - 1.946225762
245 H13 Ryd(2p) 0.000128559 - 2.092461153
246 H13 Ryd(2p) 0.000250485 - 2.782537913
247 H14 Val(1S) 0.799183144 - -0.025015131
248 H14 Ryd(2S) 0.000569244 - 0.551035037
249 H14 Ryd(3S) 0.000179693 - 2.078335767
250 H14 Ryd(2p) 0.000224481 - 2.605107570
251 H14 Ryd(2p) 0.000125681 - 2.131132490
252 H14 Ryd(2p) 0.000113101 - 2.087502560
253 C15 Cor(1S) 1.999326797 - -10.112612556
254 C15 Val(2S) 1.086192746 - -0.312128184
255 C15 Ryd(4S) 0.000707480 - 1.021572162
256 C15 Ryd(3S) 0.000022835 - 0.515636694
257 C15 Ryd(5S) 0.000004175 - 23.386445754
258 C15 Val(2p) 1.019874212 - -0.139695993
259 C15 Ryd(4p) 0.002051081 - 0.656800328
260 C15 Ryd(3p) 0.000180798 - 0.444774593
261 C15 Ryd(5p) 0.000059877 - 2.788053602
262 C15 Val(2p) 1.041966666 - -0.146057355
263 C15 Ryd(4p) 0.002446832 - 0.632573196
264 C15 Ryd(3p) 0.000103099 - 0.453611394
265 C15 Ryd(5p) 0.000057270 - 2.830787471
266 C15 Val(2p) 1.191203861 - -0.157832609
267 C15 Ryd(4p) 0.001329088 - 0.585362291
268 C15 Ryd(3p) 0.000104903 - 0.473788501
269 C15 Ryd(5p) 0.000024202 - 2.812913834
270 C15 Ryd(3d) 0.001736689 - 1.831464094
271 C15 Ryd(4d) 0.000034531 - 3.054421821
272 C15 Ryd(3d) 0.000870098 - 1.699761754
273 C15 Ryd(4d) 0.000088598 - 2.873985729
274 C15 Ryd(3d) 0.000687806 - 1.605112404
275 C15 Ryd(4d) 0.000134447 - 2.744798949
276 C15 Ryd(3d) 0.000829114 - 1.729771304
277 C15 Ryd(4d) 0.000115801 - 2.914727189
278 C15 Ryd(3d) 0.001796660 - 1.842318386
279 C15 Ryd(4d) 0.000019734 - 3.042473204
280 H16 Val(1S) 0.769002272 - 0.002299228
281 H16 Ryd(3S) 0.000605938 - 1.579062920
282 H16 Ryd(2S) 0.000160593 - 1.029257165
283 H16 Ryd(2p) 0.000109457 - 2.114132941
284 H16 Ryd(2p) 0.000259288 - 2.767313308
285 H16 Ryd(2p) 0.000104468 - 1.985965093
286 H17 Val(1S) 0.799605194 - -0.024387399
287 H17 Ryd(2S) 0.000581353 - 0.556042578
288 H17 Ryd(3S) 0.000176665 - 2.071960053
289 H17 Ryd(2p) 0.000256364 - 2.687332363
290 H17 Ryd(2p) 0.000099795 - 2.043852306
291 H17 Ryd(2p) 0.000109276 - 2.091611733
292 H18 Val(1S) 0.791615179 - -0.018464391
293 H18 Ryd(2S) 0.000570940 - 1.090482794
294 H18 Ryd(3S) 0.000178989 - 1.570611189
295 H18 Ryd(2p) 0.000117614 - 2.032807741
296 H18 Ryd(2p) 0.000121401 - 1.989791292
297 H18 Ryd(2p) 0.000258346 - 2.801489075
298 H19 Val(1S) 0.559809726 - 0.029017523
299 H19 Ryd(2S) 0.004808680 - 0.661345049
300 H19 Ryd(3S) 0.000265285 - 2.284073858
301 H19 Ryd(2p) 0.000311777 - 2.248751777
302 H19 Ryd(2p) 0.000182705 - 2.194308099
303 H19 Ryd(2p) 0.000289563 - 2.869117611
304 H20 Val(1S) 0.823217751 - 0.039183406
305 H20 Ryd(2S) 0.004763145 - 0.532227076
306 H20 Ryd(3S) 0.000349143 - 2.244952566
307 H20 Ryd(2p) 0.000092492 - 2.389008689
308 H20 Ryd(2p) 0.000366995 - 1.988259686
309 H20 Ryd(2p) 0.000367153 - 2.952557034
310 O21 Cor(1S) 1.999747229 - -18.796918089
311 O21 Val(2S) 1.704260317 - -0.842408410
312 O21 Ryd(4S) 0.000335559 - 1.891852743
313 O21 Ryd(3S) 0.000187547 - 1.296476793
314 O21 Ryd(5S) 0.000000432 - 49.639172648
315 O21 Val(2p) 1.792780863 - -0.217907848
316 O21 Ryd(3p) 0.002880279 - 0.738565207
317 O21 Ryd(4p) 0.000150799 - 1.272589004
318 O21 Ryd(5p) 0.000020388 - 5.181664136
319 O21 Val(2p) 1.599086791 - -0.249606048
320 O21 Ryd(3p) 0.000998402 - 0.687765783
321 O21 Ryd(4p) 0.000106000 - 1.412592647
322 O21 Ryd(5p) 0.000113915 - 5.364820492
323 O21 Val(2p) 1.530943098 - -0.209474068
324 O21 Ryd(3p) 0.001474162 - 0.607197865
325 O21 Ryd(4p) 0.000102437 - 1.084328697
326 O21 Ryd(5p) 0.000013592 - 4.969444299
327 O21 Ryd(3d) 0.005941862 - 1.946146949
328 O21 Ryd(4d) 0.000065274 - 7.049205543
329 O21 Ryd(3d) 0.000658402 - 1.568941021
330 O21 Ryd(4d) 0.000012263 - 6.826052364
331 O21 Ryd(3d) 0.005319567 - 1.693377766
332 O21 Ryd(4d) 0.000042966 - 6.934038913
333 O21 Ryd(3d) 0.006426446 - 1.968647686
334 O21 Ryd(4d) 0.000059661 - 7.033800683
335 O21 Ryd(3d) 0.002184758 - 1.759287863
336 O21 Ryd(4d) 0.000013829 - 6.924845452
337 H22 Val(1S) 0.817825679 - 0.046751775
338 H22 Ryd(2S) 0.001374448 - 0.699027743
339 H22 Ryd(3S) 0.000199241 - 2.238367768
340 H22 Ryd(2p) 0.000114705 - 2.254659359
341 H22 Ryd(2p) 0.000269020 - 2.487354585
342 H22 Ryd(2p) 0.000178162 - 2.448217351
343 H23 Val(1S) 0.821266800 - 0.044721960
344 H23 Ryd(2S) 0.001385188 - 0.692654123
345 H23 Ryd(3S) 0.000212736 - 2.236827965
346 H23 Ryd(2p) 0.000085736 - 2.167763101
347 H23 Ryd(2p) 0.000224433 - 2.314141449
348 H23 Ryd(2p) 0.000258891 - 2.704334734

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.47%)p2.28(69.44%)d0.00(0.08%) 1.000849714 - -0.099342968
2 BD(1)C2(C1) 2s(29.36%)p2.40(70.53%)d0.00(0.11%) 0.997673544 - -0.099049710
3 BD(1)C1(O6) 1s(20.36%)p3.90(79.39%)d0.01(0.25%) 0.643990372 - -0.046899488
4 BD(1)O6(C1) 6s(28.26%)p2.54(71.69%)d0.00(0.05%) 1.375869858 - -0.433137731
5 BD(1)C1(H22) 1s(24.74%)p3.04(75.15%)d0.00(0.11%) 1.189550262 - -0.120532489
6 BD(1)H22(C1) 22s(99.97%)p0.00(0.03%) 0.818096255 - 0.049408269
7 BD(1)C1(H23) 1s(24.69%)p3.05(75.20%)d0.00(0.11%) 1.186989851 - -0.120199286
8 BD(1)H23(C1) 23s(99.97%)p0.00(0.03%) 0.821540159 - 0.047390657
9 BD(1)C2(H3) 2s(23.16%)p3.31(76.74%)d0.00(0.09%) 1.188067774 - -0.118889420
10 BD(1)H3(C2) 3s(99.97%)p0.00(0.03%) 0.800152064 - 0.041918225
11 BD(1)C2(H4) 2s(23.73%)p3.21(76.18%)d0.00(0.09%) 1.196817703 - -0.120702222
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.800790609 - 0.049981573
13 BD(1)C2(H5) 2s(23.79%)p3.20(76.12%)d0.00(0.09%) 1.199016416 - -0.120772888
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.798497268 - 0.052049143
15 BD(1)O6(C7) 6s(31.35%)p2.19(68.57%)d0.00(0.08%) 1.410984939 - -0.453251276
16 BD(1)C7(O6) 7s(26.26%)p2.80(73.53%)d0.01(0.21%) 0.694664349 - -0.011959073
17 BD(1)C7(C8) 7s(39.97%)p1.50(59.99%)d0.00(0.04%) 1.033761148 - -0.081473884
18 BD(1)C8(C7) 8s(31.65%)p2.15(68.10%)d0.01(0.24%) 0.975183457 - -0.026429162
19 BD(1)C7(O21) 7s(30.40%)p2.29(69.49%)d0.00(0.11%) 0.728802669 - 0.039305470
20 BD(1)O21(C7) 21s(35.94%)p1.77(63.57%)d0.01(0.48%) 1.329469398 - -0.412311325
21 BD(2)C7(O21) 7s(3.33%)p29.02(96.52%)d0.05(0.16%) 0.776678651 - -0.062871948
22 BD(2)O21(C7) 21s(4.38%)p21.74(95.25%)d0.08(0.37%) 1.504027101 - -0.235343208
23 BD(1)C8(C9) 8s(41.54%)p1.40(58.22%)d0.01(0.24%) 0.939457674 - 0.029190005
24 BD(1)C9(C8) 9s(45.66%)p1.19(54.24%)d0.00(0.09%) 1.048175862 - -0.057266298
25 BD(2)C8(C9) 8s(0.01%)p99.99(99.80%)d12.68(0.18%) 0.750735473 - -0.031664606
26 BD(2)C9(C8) 9s(0.01%)p99.99(99.95%)d3.98(0.04%) 1.237655273 - -0.129971911
27 BD(1)C9(N10) 9s(20.24%)p3.93(79.60%)d0.01(0.16%) 0.675937248 - -0.059945834
28 BD(1)N10(C9) 10s(27.42%)p2.64(72.52%)d0.00(0.06%) 1.412723145 - -0.407479798
29 BD(1)C9(H20) 9s(34.20%)p1.92(65.71%)d0.00(0.09%) 1.208879676 - -0.155540657
30 BD(1)H20(C9) 20s(99.97%)p0.00(0.03%) 0.823397330 - 0.047027934
31 BD(1)N10(C11) 10s(26.55%)p2.76(73.35%)d0.00(0.10%) 1.295424114 - -0.411610645
32 BD(1)C11(N10) 11s(22.76%)p3.39(77.07%)d0.01(0.17%) 0.717705649 - -0.126076893
33 BD(1)N10(C15) 10s(26.51%)p2.77(73.38%)d0.00(0.10%) 1.296674293 - -0.411400329
34 BD(1)C15(N10) 15s(22.70%)p3.40(77.13%)d0.01(0.17%) 0.716447429 - -0.125217864
35 BD(1)N10(H19) 10s(19.55%)p4.11(80.29%)d0.01(0.16%) 1.459394779 - -0.403783743
36 BD(1)H19(N10) 19s(99.95%)p0.00(0.05%) 0.559850252 - 0.040487833
37 BD(1)C11(H12) 11s(26.01%)p2.84(73.88%)d0.00(0.11%) 1.223978247 - -0.201794121
38 BD(1)H12(C11) 12s(99.97%)p0.00(0.03%) 0.771525476 - 0.001038373
39 BD(1)C11(H13) 11s(25.66%)p2.89(74.22%)d0.00(0.12%) 1.206316292 - -0.204622386
40 BD(1)H13(C11) 13s(99.97%)p0.00(0.03%) 0.791869068 - -0.017699413
41 BD(1)C11(H14) 11s(25.61%)p2.90(74.27%)d0.00(0.12%) 1.198689321 - -0.203505522
42 BD(1)H14(C11) 14s(99.97%)p0.00(0.03%) 0.799424893 - -0.023324854
43 BD(1)C15(H16) 15s(26.06%)p2.83(73.83%)d0.00(0.11%) 1.226183464 - -0.200903839
44 BD(1)H16(C15) 16s(99.97%)p0.00(0.03%) 0.769241856 - 0.004016109
45 BD(1)C15(H17) 15s(25.61%)p2.90(74.27%)d0.00(0.12%) 1.198203376 - -0.202511400
46 BD(1)H17(C15) 17s(99.97%)p0.00(0.03%) 0.799847921 - -0.022687963
47 BD(1)C15(H18) 15s(25.67%)p2.89(74.21%)d0.00(0.12%) 1.206313994 - -0.203606902
48 BD(1)H18(C15) 18s(99.97%)p0.00(0.03%) 0.791849189 - -0.016641734
49 CR(1)C1 s(100.00%) 1.999222025 - -10.072595683
50 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999360326 - -10.007360516
51 CR(1)O6 s(100.00%) 1.999721273 - -18.923412090
52 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999218765 - -10.134495127
53 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998668765 - -9.981105630
54 CR(1)C9 s(100.00%)p0.00(0.00%) 1.998892414 - -10.057419282
55 CR(1)N10 s(100.00%)p0.00(0.00%) 1.999475428 - -14.268456835
56 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999324966 - -10.113565709
57 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999323799 - -10.112571578
58 CR(1)O21 s(100.00%)p0.00(0.00%) 1.999745518 - -18.798288513
59 LP(1)O6 s(40.41%)p1.47(59.55%)d0.00(0.04%) 1.965518029 - -0.538533532
60 LP(2)O6 s(0.01%)p99.99(99.90%)d6.05(0.08%) 1.825253739 - -0.285320202
61 LP(1)C8 s(27.22%)p2.67(72.55%)d0.01(0.23%) 1.648757861 - -0.180548126
62 LP(1)O21 s(59.51%)p0.68(40.40%)d0.00(0.09%) 1.978608561 - -0.654274546
63 LP(2)O21 s(0.10%)p99.99(99.56%)d3.26(0.33%) 1.836124811 - -0.218668296
64 RY*(1)C1 s(26.13%)p2.39(62.44%)d0.44(11.43%) 0.003748054 - 1.078783568
65 RY*(2)C1 s(21.63%)p2.76(59.63%)d0.87(18.73%) 0.002326764 - 1.130314555
66 RY*(3)C1 s(0.06%)p99.99(63.38%)d99.99(36.56%) 0.001982480 - 1.130495081
67 RY*(4)C1 s(6.91%)p8.94(61.80%)d4.53(31.29%) 0.001128524 - 1.173724492
68 RY*(5)C1 s(2.16%)p20.55(44.36%)d24.77(53.48%) 0.001071608 - 1.126209523
69 RY*(6)C1 s(0.58%)p44.50(25.92%)d99.99(73.50%) 0.000939334 - 1.553628437
70 RY*(7)C1 s(36.80%)p1.38(50.80%)d0.34(12.40%) 0.000329215 - 1.803382603
71 RY*(8)C1 s(13.12%)p2.36(30.89%)d4.27(55.99%) 0.000222138 - 1.508861653
72 RY*(9)C1 s(14.63%)p2.39(35.02%)d3.44(50.35%) 0.000184418 - 1.198697541
73 RY*(10)C1 s(10.03%)p5.83(58.50%)d3.14(31.47%) 0.000078962 - 1.115668936
74 RY*(11)C1 s(8.50%)p3.90(33.11%)d6.87(58.40%) 0.000057498 - 1.748008019
75 RY*(12)C1 s(0.11%)p99.99(98.81%)d9.88(1.08%) 0.000001453 - 2.744490039
76 RY*(13)C1 s(33.88%)p1.33(44.90%)d0.63(21.22%) 0.000007444 - 0.949019695
77 RY*(14)C1 s(1.46%)p5.40(7.90%)d62.01(90.64%) 0.000008106 - 2.956733671
78 RY*(15)C1 s(13.17%)p6.09(80.21%)d0.50(6.62%) 0.000003383 - 2.029097995
79 RY*(16)C1 s(1.08%)p28.78(31.01%)d63.03(67.91%) 0.000004662 - 2.518949460
80 RY*(17)C1 s(9.78%)p8.54(83.52%)d0.69(6.70%) 0.000003270 - 2.641251375
81 RY*(18)C1 s(0.01%)p1.00(4.69%)d20.34(95.31%) 0.000001121 - 2.859367958
82 RY*(19)C1 s(98.90%)p0.01(0.63%)d0.00(0.46%) 0.000000479 - 22.644851472
83 RY*(20)C1 s(0.27%)p32.40(8.61%)d99.99(91.13%) 0.000010386 - 2.461701065
84 RY*(21)C1 s(0.15%)p84.96(12.51%)d99.99(87.34%) 0.000006494 - 1.846460532
85 RY*(22)C1 s(0.38%)p5.82(2.18%)d99.99(97.44%) 0.000001675 - 3.313276232
86 RY*(1)C2 s(9.33%)p9.36(87.36%)d0.35(3.31%) 0.002278452 - 0.815930678
87 RY*(2)C2 s(0.07%)p99.99(78.69%)d99.99(21.24%) 0.000677061 - 0.924646819
88 RY*(3)C2 s(36.18%)p1.67(60.39%)d0.09(3.43%) 0.000451441 - 1.673447088
89 RY*(4)C2 s(33.05%)p1.76(58.28%)d0.26(8.67%) 0.000236604 - 0.756219917
90 RY*(5)C2 s(0.46%)p85.00(38.99%)d99.99(60.55%) 0.000144476 - 1.215390177
91 RY*(6)C2 s(20.33%)p0.52(10.58%)d3.40(69.09%) 0.000104493 - 1.317698632
92 RY*(7)C2 s(7.99%)p2.93(23.38%)d8.59(68.63%) 0.000042895 - 1.587279549
93 RY*(8)C2 s(0.03%)p99.99(34.97%)d99.99(65.00%) 0.000031287 - 1.383820287
94 RY*(9)C2 s(5.09%)p8.67(44.08%)d10.00(50.83%) 0.000014676 - 0.931125813
95 RY*(10)C2 s(9.59%)p8.25(79.12%)d1.18(11.29%) 0.000004358 - 1.563356787
96 RY*(11)C2 s(7.23%)p12.71(91.87%)d0.13(0.91%) 0.000004518 - 2.907610407
97 RY*(12)C2 s(0.06%)p99.99(91.66%)d99.99(8.27%) 0.000000759 - 3.117760021
98 RY*(13)C2 s(99.84%)p0.00(0.10%)d0.00(0.06%) 0.000000237 - 23.219261668
99 RY*(14)C2 s(2.77%)p0.90(2.49%)d34.21(94.74%) 0.000000745 - 3.395959307
100 RY*(15)C2 s(54.35%)p0.74(40.42%)d0.10(5.23%) 0.000002021 - 1.434274436
101 RY*(16)C2 s(0.09%)p21.24(1.99%)d99.99(97.92%) 0.000000465 - 3.252308665
102 RY*(17)C2 s(0.29%)p62.86(18.05%)d99.99(81.67%) 0.000007097 - 1.452430948
103 RY*(18)C2 s(0.06%)p99.99(34.09%)d99.99(65.86%) 0.000000820 - 1.839530467
104 RY*(19)C2 s(7.83%)p11.65(91.18%)d0.13(0.99%) 0.000005563 - 0.316699157
105 RY*(20)C2 s(0.54%)p13.02(7.01%)d99.99(92.45%) 0.000001744 - 2.469156865
106 RY*(21)C2 s(3.74%)p1.14(4.26%)d24.60(92.00%) 0.000004046 - 2.020463384
107 RY*(22)C2 s(1.04%)p1.43(1.49%)d93.49(97.47%) 0.000002284 - 2.791680879
108 RY*(1)H3 s(92.91%)p0.08(7.09%) 0.000604395 - 0.885556167
109 RY*(2)H3 s(47.04%)p1.13(52.96%) 0.000148098 - 1.950252918
110 RY*(3)H3 s(0.01%)p1.00(99.99%) 0.000097513 - 1.954514962
111 RY*(4)H3 s(52.92%)p0.89(47.08%) 0.000061759 - 2.105212637
112 RY*(5)H3 s(7.16%)p12.97(92.84%) 0.000011999 - 2.751790111
113 RY*(1)H4 s(98.22%)p0.02(1.78%) 0.001054655 - 0.966873118
114 RY*(2)H4 s(79.86%)p0.25(20.14%) 0.000205608 - 1.929536506
115 RY*(3)H4 s(0.90%)p99.99(99.10%) 0.000113648 - 2.048232442
116 RY*(4)H4 s(17.56%)p4.70(82.44%) 0.000079115 - 2.060563733
117 RY*(5)H4 s(3.49%)p27.63(96.51%) 0.000045462 - 2.683832470
118 RY*(1)H5 s(98.16%)p0.02(1.84%) 0.001048093 - 0.960807433
119 RY*(2)H5 s(79.28%)p0.26(20.72%) 0.000204851 - 1.930944814
120 RY*(3)H5 s(0.86%)p99.99(99.14%) 0.000113617 - 2.045235454
121 RY*(4)H5 s(18.24%)p4.48(81.76%) 0.000077679 - 2.069727637
122 RY*(5)H5 s(3.49%)p27.69(96.51%) 0.000045428 - 2.683666018
123 RY*(1)O6 s(50.08%)p0.92(45.98%)d0.08(3.94%) 0.006048939 - 0.736188763
124 RY*(2)O6 s(0.26%)p99.99(96.83%)d11.11(2.91%) 0.002881918 - 0.881417738
125 RY*(3)O6 s(1.21%)p78.18(94.83%)d3.26(3.96%) 0.002451829 - 1.028528449
126 RY*(4)O6 s(31.79%)p2.04(64.76%)d0.11(3.44%) 0.000729126 - 1.297342139
127 RY*(5)O6 s(3.95%)p20.90(82.56%)d3.41(13.49%) 0.000517947 - 1.365783324
128 RY*(6)O6 s(27.55%)p2.35(64.79%)d0.28(7.66%) 0.000322488 - 1.390411026
129 RY*(7)O6 s(6.50%)p4.31(28.03%)d10.08(65.48%) 0.000231837 - 1.994038392
130 RY*(8)O6 s(20.28%)p1.79(36.34%)d2.14(43.38%) 0.000108091 - 2.554373148
131 RY*(9)O6 s(12.08%)p2.22(26.78%)d5.06(61.14%) 0.000111642 - 2.646115938
132 RY*(10)O6 s(15.87%)p2.80(44.41%)d2.50(39.72%) 0.000078143 - 1.941374849
133 RY*(11)O6 s(0.88%)p39.58(34.98%)d72.57(64.13%) 0.000050520 - 2.926468472
134 RY*(12)O6 s(0.04%)p99.99(98.43%)d38.67(1.53%) 0.000000129 - 4.936177419
135 RY*(13)O6 s(2.60%)p23.74(61.75%)d13.70(35.65%) 0.000003571 - 3.674894904
136 RY*(14)O6 s(0.41%)p9.70(4.00%)d99.99(95.59%) 0.000000922 - 7.004030224
137 RY*(15)O6 s(99.71%)p0.00(0.09%)d0.00(0.20%) 0.000000053 - 49.592318585
138 RY*(16)O6 s(0.39%)p3.59(1.40%)d99.99(98.21%) 0.000002068 - 6.094928981
139 RY*(17)O6 s(0.40%)p16.06(6.41%)d99.99(93.19%) 0.000005517 - 2.289112844
140 RY*(18)O6 s(0.02%)p12.26(0.27%)d99.99(99.71%) 0.000001617 - 6.716486516
141 RY*(19)O6 s(6.12%)p14.64(89.64%)d0.69(4.24%) 0.000001069 - 4.705807000
142 RY*(20)O6 s(1.89%)p2.29(4.33%)d49.72(93.79%) 0.000001527 - 6.934688040
143 RY*(21)O6 s(17.61%)p0.69(12.10%)d3.99(70.29%) 0.000008096 - 2.233516318
144 RY*(22)O6 s(0.32%)p4.93(1.59%)d99.99(98.09%) 0.000000937 - 6.746571855
145 RY*(1)C7 s(6.29%)p14.79(93.02%)d0.11(0.69%) 0.016770770 - 1.132021374
146 RY*(2)C7 s(1.44%)p46.08(66.45%)d22.27(32.11%) 0.005384261 - 1.851521264
147 RY*(3)C7 s(6.64%)p9.23(61.26%)d4.84(32.11%) 0.004232821 - 1.493051647
148 RY*(4)C7 s(0.07%)p99.99(25.42%)d99.99(74.51%) 0.002995132 - 2.056614783
149 RY*(5)C7 s(6.79%)p4.29(29.11%)d9.44(64.10%) 0.002650171 - 2.334104923
150 RY*(6)C7 s(32.43%)p0.84(27.36%)d1.24(40.21%) 0.001339312 - 2.059003908
151 RY*(7)C7 s(8.79%)p2.08(18.32%)d8.29(72.89%) 0.000826263 - 2.277658787
152 RY*(8)C7 s(40.11%)p0.59(23.66%)d0.90(36.23%) 0.000345528 - 1.424674771
153 RY*(9)C7 s(16.53%)p4.48(73.97%)d0.57(9.50%) 0.000214724 - 2.733243408
154 RY*(10)C7 s(3.48%)p19.79(68.88%)d7.94(27.64%) 0.000109385 - 1.627206979
155 RY*(11)C7 s(2.26%)p32.63(73.61%)d10.70(24.13%) 0.000034518 - 1.626994206
156 RY*(12)C7 s(0.98%)p95.15(93.72%)d5.38(5.30%) 0.000010675 - 2.567615398
157 RY*(13)C7 s(4.16%)p20.15(83.73%)d2.91(12.11%) 0.000016777 - 2.280641848
158 RY*(14)C7 s(30.95%)p0.71(21.84%)d1.53(47.21%) 0.000019569 - 3.030012967
159 RY*(15)C7 s(70.06%)p0.18(12.54%)d0.25(17.40%) 0.000016343 - 13.719531639
160 RY*(16)C7 s(0.99%)p8.92(8.81%)d91.38(90.20%) 0.000007281 - 2.909949994
161 RY*(17)C7 s(3.21%)p3.04(9.77%)d27.10(87.02%) 0.000001899 - 3.043635811
162 RY*(18)C7 s(14.22%)p0.25(3.54%)d5.78(82.23%) 0.000002399 - 4.456855755
163 RY*(19)C7 s(14.19%)p5.22(74.08%)d0.83(11.74%) 0.000005570 - 3.069796027
164 RY*(20)C7 s(2.26%)p2.23(5.04%)d41.02(92.70%) 0.000001174 - 3.332029157
165 RY*(21)C7 s(0.61%)p36.90(22.59%)d99.99(76.80%) 0.000006790 - 2.288353360
166 RY*(22)C7 s(33.60%)p0.11(3.76%)d1.86(62.64%) 0.000001958 - 3.697698855
167 RY*(1)C8 s(22.44%)p3.20(71.91%)d0.25(5.65%) 0.004679430 - 1.083701467
168 RY*(2)C8 s(1.32%)p63.44(83.54%)d11.50(15.14%) 0.002876698 - 0.884900734
169 RY*(3)C8 s(66.78%)p0.41(27.12%)d0.09(6.10%) 0.001832901 - 0.915602832
170 RY*(4)C8 s(43.20%)p0.90(38.72%)d0.42(18.08%) 0.001245561 - 1.720316225
171 RY*(5)C8 s(28.82%)p2.11(60.90%)d0.36(10.28%) 0.001171748 - 1.172425260
172 RY*(6)C8 s(14.75%)p1.88(27.67%)d3.90(57.58%) 0.000425689 - 1.317988639
173 RY*(7)C8 s(3.99%)p2.88(11.48%)d21.18(84.53%) 0.000292971 - 1.571467605
174 RY*(8)C8 s(1.04%)p8.74(9.11%)d86.15(89.84%) 0.000253060 - 1.713915508
175 RY*(9)C8 s(4.38%)p5.22(22.85%)d16.61(72.77%) 0.000106545 - 1.710852933
176 RY*(10)C8 s(6.62%)p2.30(15.27%)d11.79(78.11%) 0.000085342 - 3.380551357
177 RY*(11)C8 s(0.18%)p99.99(40.35%)d99.99(59.47%) 0.000065539 - 1.879406314
178 RY*(12)C8 s(5.34%)p9.97(53.19%)d7.77(41.48%) 0.000039861 - 2.524051529
179 RY*(13)C8 s(9.80%)p5.53(54.22%)d3.67(35.98%) 0.000032258 - 3.348873751
180 RY*(14)C8 s(1.34%)p58.65(78.57%)d15.00(20.09%) 0.000014576 - 1.435183863
181 RY*(15)C8 s(0.80%)p99.99(87.97%)d14.01(11.22%) 0.000009279 - 2.246618849
182 RY*(16)C8 s(0.06%)p99.99(14.65%)d99.99(85.29%) 0.000014181 - 3.203820986
183 RY*(17)C8 s(84.04%)p0.13(10.73%)d0.06(5.24%) 0.000003525 - 18.815069613
184 RY*(18)C8 s(0.59%)p3.87(2.27%)d99.99(97.15%) 0.000000723 - 3.516897389
185 RY*(19)C8 s(1.39%)p65.06(90.68%)d5.69(7.93%) 0.000005925 - 2.353078781
186 RY*(20)C8 s(0.54%)p16.63(8.93%)d99.99(90.53%) 0.000005439 - 3.379278331
187 RY*(21)C8 s(1.65%)p51.00(84.13%)d8.62(14.22%) 0.000007129 - 1.856299318
188 RY*(22)C8 s(0.51%)p13.82(7.07%)d99.99(92.41%) 0.000000993 - 3.366383103
189 RY*(1)C9 s(79.79%)p0.12(9.96%)d0.13(10.25%) 0.009497535 - 1.010104331
190 RY*(2)C9 s(4.10%)p22.12(90.67%)d1.28(5.23%) 0.004192459 - 1.195209129
191 RY*(3)C9 s(0.07%)p99.99(91.83%)d99.99(8.10%) 0.002713474 - 0.761206841
192 RY*(4)C9 s(8.97%)p9.32(83.62%)d0.83(7.41%) 0.001609406 - 0.972380136
193 RY*(5)C9 s(69.88%)p0.17(12.11%)d0.26(18.01%) 0.000870842 - 1.046491034
194 RY*(6)C9 s(13.45%)p1.35(18.21%)d5.08(68.34%) 0.000465383 - 1.476436957
195 RY*(7)C9 s(13.07%)p1.02(13.27%)d5.63(73.66%) 0.000349755 - 1.422080960
196 RY*(8)C9 s(1.04%)p35.24(36.66%)d59.88(62.30%) 0.000169764 - 2.592680258
197 RY*(9)C9 s(1.37%)p32.66(44.58%)d39.59(54.05%) 0.000099728 - 1.694930387
198 RY*(10)C9 s(1.05%)p43.34(45.70%)d50.49(53.24%) 0.000103925 - 1.844675457
199 RY*(11)C9 s(0.35%)p99.99(34.62%)d99.99(65.03%) 0.000063927 - 1.437616051
200 RY*(12)C9 s(2.99%)p6.57(19.64%)d25.89(77.37%) 0.000055720 - 1.933873922
201 RY*(13)C9 s(0.15%)p99.99(60.91%)d99.99(38.94%) 0.000006566 - 1.594916869
202 RY*(14)C9 s(1.15%)p74.99(86.10%)d11.10(12.75%) 0.000015264 - 1.560108495
203 RY*(15)C9 s(3.17%)p14.75(46.81%)d15.76(50.01%) 0.000013922 - 2.150603588
204 RY*(16)C9 s(0.13%)p99.99(74.24%)d99.99(25.63%) 0.000001523 - 3.157157111
205 RY*(17)C9 s(0.00%)p1.00(27.39%)d2.65(72.61%) 0.000006842 - 2.367453010
206 RY*(18)C9 s(0.06%)p99.99(17.95%)d99.99(81.99%) 0.000008054 - 3.227484238
207 RY*(19)C9 s(96.67%)p0.03(2.65%)d0.01(0.68%) 0.000000951 - 21.928925078
208 RY*(20)C9 s(0.63%)p8.35(5.22%)d99.99(94.15%) 0.000007497 - 3.415307780
209 RY*(21)C9 s(1.62%)p11.96(19.42%)d48.63(78.96%) 0.000001352 - 2.964750462
210 RY*(22)C9 s(0.16%)p99.99(58.93%)d99.99(40.91%) 0.000004174 - 3.048387065
211 RY*(1)N10 s(51.93%)p0.84(43.80%)d0.08(4.27%) 0.007051670 - 0.843568575
212 RY*(2)N10 s(16.48%)p4.38(72.09%)d0.69(11.43%) 0.003008246 - 1.163725508
213 RY*(3)N10 s(0.07%)p99.99(51.46%)d99.99(48.47%) 0.001601441 - 1.171767221
214 RY*(4)N10 s(5.63%)p13.42(75.55%)d3.34(18.81%) 0.001225395 - 1.150253644
215 RY*(5)N10 s(20.87%)p1.94(40.46%)d1.85(38.67%) 0.000641706 - 1.767119593
216 RY*(6)N10 s(0.73%)p99.99(89.44%)d13.49(9.83%) 0.000607422 - 1.095214360
217 RY*(7)N10 s(4.47%)p15.43(68.99%)d5.94(26.54%) 0.000337705 - 1.250298994
218 RY*(8)N10 s(0.03%)p99.99(19.37%)d99.99(80.60%) 0.000184393 - 3.696092575
219 RY*(9)N10 s(24.15%)p1.12(27.07%)d2.02(48.78%) 0.000169949 - 2.341620668
220 RY*(10)N10 s(0.61%)p64.13(39.01%)d99.26(60.38%) 0.000087448 - 2.633120116
221 RY*(11)N10 s(28.27%)p1.07(30.16%)d1.47(41.57%) 0.000065861 - 1.499624721
222 RY*(12)N10 s(0.07%)p99.99(73.36%)d99.99(26.56%) 0.000047702 - 3.329814415
223 RY*(13)N10 s(2.82%)p34.02(95.85%)d0.47(1.33%) 0.000009295 - 3.868850266
224 RY*(14)N10 s(1.20%)p14.29(17.18%)d67.88(81.62%) 0.000006818 - 4.226890068
225 RY*(15)N10 s(0.09%)p46.57(4.24%)d99.99(95.67%) 0.000013237 - 2.113071746
226 RY*(16)N10 s(2.35%)p3.99(9.39%)d37.52(88.26%) 0.000009341 - 4.182533966
227 RY*(17)N10 s(10.88%)p2.42(26.35%)d5.77(62.77%) 0.000010495 - 1.361106639
228 RY*(18)N10 s(99.15%)p0.00(0.24%)d0.01(0.61%) 0.000000205 - 34.170471966
229 RY*(19)N10 s(1.19%)p79.46(94.46%)d3.66(4.35%) 0.000003299 - 3.960707394
230 RY*(20)N10 s(3.62%)p2.63(9.50%)d24.01(86.88%) 0.000007014 - 4.209868871
231 RY*(21)N10 s(25.01%)p0.46(11.56%)d2.54(63.42%) 0.000008013 - 1.798209217
232 RY*(22)N10 s(0.35%)p2.56(0.91%)d99.99(98.74%) 0.000001632 - 4.808555288
233 RY*(1)C11 s(1.94%)p47.06(91.08%)d3.61(6.99%) 0.002270002 - 0.880963722
234 RY*(2)C11 s(3.34%)p23.42(78.34%)d5.48(18.32%) 0.001372969 - 1.021861138
235 RY*(3)C11 s(0.60%)p99.99(83.67%)d26.21(15.73%) 0.000805263 - 0.588086141
236 RY*(4)C11 s(58.87%)p0.32(18.88%)d0.38(22.25%) 0.000384063 - 1.505150530
237 RY*(5)C11 s(5.68%)p7.37(41.90%)d9.22(52.42%) 0.000242926 - 1.108130486
238 RY*(6)C11 s(1.33%)p21.57(28.78%)d52.37(69.89%) 0.000173934 - 0.824336039
239 RY*(7)C11 s(5.58%)p10.24(57.18%)d6.67(37.24%) 0.000119797 - 2.031865718
240 RY*(8)C11 s(1.67%)p31.74(53.12%)d27.01(45.21%) 0.000077110 - 1.282568892
241 RY*(9)C11 s(16.20%)p5.01(81.17%)d0.16(2.63%) 0.000004006 - 1.214704429
242 RY*(10)C11 s(0.58%)p99.99(65.00%)d59.14(34.42%) 0.000009350 - 0.879270438
243 RY*(11)C11 s(0.97%)p75.46(73.13%)d26.72(25.90%) 0.000008382 - 2.573695840
244 RY*(12)C11 s(0.21%)p99.99(98.20%)d7.75(1.59%) 0.000003202 - 2.798563393
245 RY*(13)C11 s(99.09%)p0.00(0.49%)d0.00(0.42%) 0.000000184 - 22.908655490
246 RY*(14)C11 s(1.29%)p11.18(14.40%)d65.43(84.31%) 0.000003059 - 3.280288966
247 RY*(15)C11 s(0.97%)p33.93(32.98%)d67.95(66.05%) 0.000003664 - 1.433175168
248 RY*(16)C11 s(0.60%)p11.34(6.75%)d99.99(92.65%) 0.000001104 - 3.011973268
249 RY*(17)C11 s(3.91%)p3.01(11.77%)d21.58(84.33%) 0.000008951 - 1.636788012
250 RY*(18)C11 s(3.45%)p4.77(16.47%)d23.18(80.07%) 0.000002287 - 2.707582810
251 RY*(19)C11 s(93.02%)p0.03(2.72%)d0.05(4.26%) 0.000004595 - 0.632693866
252 RY*(20)C11 s(0.33%)p21.16(6.89%)d99.99(92.78%) 0.000002345 - 3.212015879
253 RY*(21)C11 s(0.20%)p99.99(35.81%)d99.99(63.99%) 0.000009693 - 1.238269513
254 RY*(22)C11 s(0.14%)p13.50(1.83%)d99.99(98.04%) 0.000001449 - 3.128300487
255 RY*(1)H12 s(97.64%)p0.02(2.36%) 0.000619885 - 1.594552061
256 RY*(2)H12 s(84.27%)p0.19(15.73%) 0.000188546 - 1.398248147
257 RY*(3)H12 s(0.09%)p99.99(99.91%) 0.000112413 - 1.940186188
258 RY*(4)H12 s(6.44%)p14.53(93.56%) 0.000058925 - 2.167524256
259 RY*(5)H12 s(11.59%)p7.63(88.41%) 0.000024458 - 2.367937027
260 RY*(1)H13 s(94.19%)p0.06(5.81%) 0.000609036 - 1.155395830
261 RY*(2)H13 s(91.41%)p0.09(8.59%) 0.000197700 - 1.720336479
262 RY*(3)H13 s(0.16%)p99.99(99.84%) 0.000118583 - 1.915142194
263 RY*(4)H13 s(10.16%)p8.84(89.84%) 0.000070421 - 2.167737166
264 RY*(5)H13 s(4.11%)p23.32(95.89%) 0.000029237 - 2.518393360
265 RY*(1)H14 s(96.53%)p0.04(3.47%) 0.000588560 - 0.637662519
266 RY*(2)H14 s(96.15%)p0.04(3.85%) 0.000183355 - 2.073715991
267 RY*(3)H14 s(2.69%)p36.14(97.31%) 0.000105630 - 1.970874686
268 RY*(4)H14 s(3.10%)p31.28(96.90%) 0.000062557 - 2.045514491
269 RY*(5)H14 s(1.57%)p62.89(98.43%) 0.000030349 - 2.723655459
270 RY*(1)C15 s(2.00%)p45.56(90.99%)d3.51(7.01%) 0.002256732 - 0.878041587
271 RY*(2)C15 s(3.40%)p22.86(77.75%)d5.54(18.85%) 0.001363275 - 1.030962031
272 RY*(3)C15 s(0.73%)p99.99(83.78%)d21.22(15.49%) 0.000835187 - 0.579282203
273 RY*(4)C15 s(59.63%)p0.33(19.44%)d0.35(20.93%) 0.000380000 - 1.499817724
274 RY*(5)C15 s(4.06%)p10.85(44.04%)d12.79(51.90%) 0.000244282 - 1.120776928
275 RY*(6)C15 s(1.76%)p17.30(30.53%)d38.37(67.71%) 0.000166717 - 0.847696747
276 RY*(7)C15 s(5.91%)p9.22(54.55%)d6.69(39.54%) 0.000118573 - 2.024941113
277 RY*(8)C15 s(1.84%)p26.60(48.95%)d26.74(49.21%) 0.000073351 - 1.333100025
278 RY*(9)C15 s(5.30%)p8.59(45.56%)d9.27(49.14%) 0.000017720 - 1.425672892
279 RY*(10)C15 s(3.83%)p17.43(66.83%)d7.65(29.33%) 0.000002762 - 1.996028927
280 RY*(11)C15 s(8.76%)p7.04(61.66%)d3.38(29.59%) 0.000005778 - 1.869018270
281 RY*(12)C15 s(0.35%)p99.99(96.76%)d8.15(2.89%) 0.000002219 - 2.761017047
282 RY*(13)C15 s(98.45%)p0.01(0.80%)d0.01(0.75%) 0.000000195 - 22.789640031
283 RY*(14)C15 s(1.72%)p6.51(11.17%)d50.79(87.11%) 0.000002051 - 3.222595770
284 RY*(15)C15 s(4.43%)p6.80(30.10%)d14.78(65.47%) 0.000003574 - 1.812170966
285 RY*(16)C15 s(5.45%)p2.46(13.39%)d14.89(81.16%) 0.000001871 - 2.652816624
286 RY*(17)C15 s(1.08%)p39.02(42.30%)d52.23(56.62%) 0.000005859 - 1.432737535
287 RY*(18)C15 s(1.36%)p7.45(10.10%)d65.33(88.55%) 0.000001010 - 2.946906331
288 RY*(19)C15 s(87.96%)p0.07(5.87%)d0.07(6.17%) 0.000003126 - 0.736599556
289 RY*(20)C15 s(1.29%)p23.19(29.92%)d53.33(68.79%) 0.000002510 - 2.562507723
290 RY*(21)C15 s(0.49%)p65.92(32.41%)d99.99(67.09%) 0.000009297 - 1.297872424
291 RY*(22)C15 s(0.16%)p23.37(3.66%)d99.99(96.18%) 0.000001249 - 3.097437079
292 RY*(1)H16 s(97.54%)p0.03(2.46%) 0.000620051 - 1.575083470
293 RY*(2)H16 s(84.46%)p0.18(15.54%) 0.000184313 - 1.421970689
294 RY*(3)H16 s(0.02%)p99.99(99.98%) 0.000112040 - 1.942089148
295 RY*(4)H16 s(6.51%)p14.36(93.49%) 0.000059264 - 2.153242055
296 RY*(5)H16 s(11.51%)p7.69(88.49%) 0.000024491 - 2.381629185
297 RY*(1)H17 s(96.78%)p0.03(3.22%) 0.000599675 - 0.636326986
298 RY*(2)H17 s(95.63%)p0.05(4.37%) 0.000180609 - 2.070693074
299 RY*(3)H17 s(3.09%)p31.35(96.91%) 0.000106609 - 1.965993041
300 RY*(4)H17 s(3.20%)p30.29(96.80%) 0.000062141 - 2.039114837
301 RY*(5)H17 s(1.33%)p74.24(98.67%) 0.000031694 - 2.736971659
302 RY*(1)H18 s(94.18%)p0.06(5.82%) 0.000602886 - 1.145833232
303 RY*(2)H18 s(90.74%)p0.10(9.26%) 0.000191716 - 1.737923095
304 RY*(3)H18 s(0.41%)p99.99(99.59%) 0.000118802 - 1.917714668
305 RY*(4)H18 s(10.43%)p8.58(89.57%) 0.000070644 - 2.167171599
306 RY*(5)H18 s(4.27%)p22.43(95.73%) 0.000029232 - 2.514716838
307 RY*(1)H19 s(99.15%)p0.01(0.85%) 0.005050910 - 0.674362446
308 RY*(2)H19 s(98.92%)p0.01(1.08%) 0.000267871 - 2.301056982
309 RY*(3)H19 s(0.03%)p99.99(99.97%) 0.000263351 - 2.222299426
310 RY*(4)H19 s(0.01%)p1.00(99.99%) 0.000172321 - 2.186903633
311 RY*(5)H19 s(1.94%)p50.58(98.06%) 0.000063031 - 2.861503598
312 RY*(1)H20 s(99.53%)p0.00(0.47%) 0.004913538 - 0.534663843
313 RY*(2)H20 s(92.57%)p0.08(7.43%) 0.000375988 - 2.303003417
314 RY*(3)H20 s(0.23%)p99.99(99.77%) 0.000385614 - 1.959808991
315 RY*(4)H20 s(4.19%)p22.86(95.81%) 0.000037518 - 2.406708770
316 RY*(5)H20 s(3.52%)p27.43(96.48%) 0.000046691 - 2.894975503
317 RY*(1)O21 s(1.77%)p53.49(94.67%)d2.01(3.56%) 0.002808918 - 0.946502866
318 RY*(2)O21 s(0.66%)p99.99(94.22%)d7.69(5.11%) 0.001647969 - 0.793671359
319 RY*(3)O21 s(40.20%)p1.34(53.79%)d0.15(6.01%) 0.000632137 - 2.018070979
320 RY*(4)O21 s(1.43%)p7.72(11.06%)d61.09(87.51%) 0.000259408 - 2.243081002
321 RY*(5)O21 s(4.04%)p5.11(20.61%)d18.67(75.36%) 0.000205350 - 2.093536533
322 RY*(6)O21 s(8.68%)p6.29(54.60%)d4.23(36.73%) 0.000136804 - 1.484390035
323 RY*(7)O21 s(20.76%)p1.82(37.69%)d2.00(41.54%) 0.000110848 - 1.490329570
324 RY*(8)O21 s(9.21%)p7.62(70.13%)d2.24(20.66%) 0.000057015 - 2.671398538
325 RY*(9)O21 s(43.55%)p1.06(45.99%)d0.24(10.46%) 0.000042900 - 1.220571659
326 RY*(10)O21 s(37.69%)p1.31(49.55%)d0.34(12.76%) 0.000011507 - 1.592615848
327 RY*(11)O21 s(1.98%)p6.23(12.34%)d43.23(85.68%) 0.000011837 - 2.178721425
328 RY*(12)O21 s(0.79%)p99.99(97.06%)d2.72(2.15%) 0.000000638 - 4.881570857
329 RY*(13)O21 s(0.74%)p99.99(95.83%)d4.65(3.43%) 0.000000496 - 5.036436730
330 RY*(14)O21 s(0.09%)p28.62(2.43%)d99.99(97.48%) 0.000002617 - 6.602057548
331 RY*(15)O21 s(27.04%)p2.28(61.54%)d0.42(11.42%) 0.000007245 - 1.163093335
332 RY*(16)O21 s(0.03%)p33.51(0.84%)d99.99(99.13%) 0.000000135 - 6.645854095
333 RY*(17)O21 s(0.60%)p4.77(2.84%)d99.99(96.56%) 0.000005490 - 1.625966613
334 RY*(18)O21 s(0.24%)p11.99(2.82%)d99.99(96.94%) 0.000000374 - 6.619089352
335 RY*(19)O21 s(0.07%)p99.99(90.74%)d99.99(9.20%) 0.000008677 - 3.743530657
336 RY*(20)O21 s(0.68%)p2.49(1.69%)d99.99(97.64%) 0.000000892 - 6.499451414
337 RY*(21)O21 s(99.79%)p0.00(0.16%)d0.00(0.04%) 0.000000039 - 49.534614750
338 RY*(22)O21 s(0.04%)p14.44(0.60%)d99.99(99.36%) 0.000000151 - 6.768830815
339 RY*(1)H22 s(97.32%)p0.03(2.68%) 0.001421272 - 0.742984329
340 RY*(2)H22 s(62.14%)p0.61(37.86%) 0.000279807 - 2.133953149
341 RY*(3)H22 s(26.33%)p2.80(73.67%) 0.000088641 - 2.285881658
342 RY*(4)H22 s(11.80%)p7.48(88.20%) 0.000038759 - 2.850349883
343 RY*(5)H22 s(2.45%)p39.89(97.55%) 0.000036519 - 2.111801294
344 RY*(1)H23 s(97.50%)p0.03(2.50%) 0.001430570 - 0.734062321
345 RY*(2)H23 s(64.76%)p0.54(35.24%) 0.000290957 - 2.142998524
346 RY*(3)H23 s(22.97%)p3.35(77.03%) 0.000094101 - 2.315198686
347 RY*(4)H23 s(13.44%)p6.44(86.56%) 0.000039614 - 2.829820969
348 RY*(5)H23 s(1.37%)p72.02(98.63%) 0.000038381 - 2.090972173

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 697, 698 1.990398803 - -0.608033202
2 BD(1)C1-O6 699, 700 1.988280097 - -0.777121355
3 BD(1)C1-H22 701, 702 1.985192660 - -0.485939049
4 BD(1)C1-H23 703, 704 1.985477845 - -0.486352848
5 BD(1)C2-H3 705, 706 1.983508916 - -0.485964235
6 BD(1)C2-H4 707, 708 1.988485340 - -0.484394821
7 BD(1)C2-H5 709, 710 1.988511979 - -0.483914510
8 BD(1)O6-C7 711, 712 1.990593109 - -0.846480635
9 BD(1)C7-C8 713, 714 1.962406914 - -0.643034430
10 BD(1)C7-O21 715, 716 1.994097044 - -0.948874264
11 BD(2)C7-O21 717, 718 1.990797912 - -0.408310166
12 BD(1)C8-C9 719, 720 1.977675755 - -0.757141650
13 BD(2)C8-C9 721, 722 1.956375237 - -0.257864861
14 BD(1)C9-N10 723, 724 1.981146499 - -0.710494208
15 BD(1)C9-H20 725, 726 1.977828161 - -0.536122997
16 BD(1)N10-C11 727, 728 1.990459201 - -0.770729402
17 BD(1)N10-C15 729, 730 1.990222088 - -0.769429712
18 BD(1)N10-H19 731, 732 1.980600063 - -0.670265875
19 BD(1)C11-H12 733, 734 1.989787514 - -0.564798649
20 BD(1)C11-H13 735, 736 1.991006589 - -0.570259786
21 BD(1)C11-H14 737, 738 1.991129283 - -0.573212297
22 BD(1)C15-H16 739, 740 1.989736936 - -0.563188056
23 BD(1)C15-H17 741, 742 1.991040989 - -0.572311424
24 BD(1)C15-H18 743, 744 1.990997497 - -0.569247944
25 CR(1)C1 745 1.999222025 - -10.072595683
26 CR(1)C2 746 1.999360326 - -10.007360516
27 CR(1)O6 747 1.999721273 - -18.923412090
28 CR(1)C7 748 1.999218765 - -10.134495127
29 CR(1)C8 749 1.998668765 - -9.981105630
30 CR(1)C9 750 1.998892414 - -10.057419282
31 CR(1)N10 751 1.999475428 - -14.268456835
32 CR(1)C11 752 1.999324966 - -10.113565709
33 CR(1)C15 753 1.999323799 - -10.112571578
34 CR(1)O21 754 1.999745518 - -18.798288513
35 LP(1)O6 755 1.965518029 - -0.538533532
36 LP(2)O6 756 1.825253739 - -0.285320202
37 LP(1)C8 757 1.648757860 - -0.180548125
38 LP(1)O21 758 1.978608561 - -0.654274546
39 LP(2)O21 759 1.836124811 - -0.218668296
40 RY*(1)C1 760 0.003748054 - 1.078783568
41 RY*(2)C1 761 0.002326764 - 1.130314555
42 RY*(3)C1 762 0.001982480 - 1.130495081
43 RY*(4)C1 763 0.001128524 - 1.173724492
44 RY*(5)C1 764 0.001071608 - 1.126209523
45 RY*(6)C1 765 0.000939334 - 1.553628437
46 RY*(7)C1 766 0.000329215 - 1.803382603
47 RY*(8)C1 767 0.000222138 - 1.508861653
48 RY*(9)C1 768 0.000184418 - 1.198697541
49 RY*(10)C1 769 0.000078962 - 1.115668936
50 RY*(11)C1 770 0.000057498 - 1.748008019
51 RY*(12)C1 771 0.000001453 - 2.744490039
52 RY*(13)C1 772 0.000007444 - 0.949019695
53 RY*(14)C1 773 0.000008106 - 2.956733671
54 RY*(15)C1 774 0.000003383 - 2.029097995
55 RY*(16)C1 775 0.000004662 - 2.518949460
56 RY*(17)C1 776 0.000003270 - 2.641251375
57 RY*(18)C1 777 0.000001121 - 2.859367958
58 RY*(19)C1 778 0.000000479 - 22.644851472
59 RY*(20)C1 779 0.000010386 - 2.461701065
60 RY*(21)C1 780 0.000006494 - 1.846460532
61 RY*(22)C1 781 0.000001675 - 3.313276232
62 RY*(1)C2 782 0.002278452 - 0.815930678
63 RY*(2)C2 783 0.000677061 - 0.924646819
64 RY*(3)C2 784 0.000451441 - 1.673447088
65 RY*(4)C2 785 0.000236604 - 0.756219917
66 RY*(5)C2 786 0.000144476 - 1.215390177
67 RY*(6)C2 787 0.000104493 - 1.317698632
68 RY*(7)C2 788 0.000042895 - 1.587279549
69 RY*(8)C2 789 0.000031287 - 1.383820287
70 RY*(9)C2 790 0.000014676 - 0.931125813
71 RY*(10)C2 791 0.000004358 - 1.563356787
72 RY*(11)C2 792 0.000004518 - 2.907610407
73 RY*(12)C2 793 0.000000759 - 3.117760021
74 RY*(13)C2 794 0.000000237 - 23.219261668
75 RY*(14)C2 795 0.000000745 - 3.395959307
76 RY*(15)C2 796 0.000002021 - 1.434274436
77 RY*(16)C2 797 0.000000465 - 3.252308665
78 RY*(17)C2 798 0.000007097 - 1.452430948
79 RY*(18)C2 799 0.000000820 - 1.839530467
80 RY*(19)C2 800 0.000005563 - 0.316699157
81 RY*(20)C2 801 0.000001744 - 2.469156865
82 RY*(21)C2 802 0.000004046 - 2.020463384
83 RY*(22)C2 803 0.000002284 - 2.791680879
84 RY*(1)H3 804 0.000604395 - 0.885556167
85 RY*(2)H3 805 0.000148098 - 1.950252918
86 RY*(3)H3 806 0.000097513 - 1.954514962
87 RY*(4)H3 807 0.000061759 - 2.105212637
88 RY*(5)H3 808 0.000011999 - 2.751790111
89 RY*(1)H4 809 0.001054655 - 0.966873118
90 RY*(2)H4 810 0.000205608 - 1.929536506
91 RY*(3)H4 811 0.000113648 - 2.048232442
92 RY*(4)H4 812 0.000079115 - 2.060563733
93 RY*(5)H4 813 0.000045462 - 2.683832470
94 RY*(1)H5 814 0.001048093 - 0.960807433
95 RY*(2)H5 815 0.000204851 - 1.930944814
96 RY*(3)H5 816 0.000113617 - 2.045235454
97 RY*(4)H5 817 0.000077679 - 2.069727637
98 RY*(5)H5 818 0.000045428 - 2.683666018
99 RY*(1)O6 819 0.006048939 - 0.736188763
100 RY*(2)O6 820 0.002881918 - 0.881417738
101 RY*(3)O6 821 0.002451829 - 1.028528449
102 RY*(4)O6 822 0.000729126 - 1.297342139
103 RY*(5)O6 823 0.000517947 - 1.365783324
104 RY*(6)O6 824 0.000322488 - 1.390411026
105 RY*(7)O6 825 0.000231837 - 1.994038392
106 RY*(8)O6 826 0.000108091 - 2.554373148
107 RY*(9)O6 827 0.000111642 - 2.646115938
108 RY*(10)O6 828 0.000078143 - 1.941374849
109 RY*(11)O6 829 0.000050520 - 2.926468472
110 RY*(12)O6 830 0.000000129 - 4.936177419
111 RY*(13)O6 831 0.000003571 - 3.674894904
112 RY*(14)O6 832 0.000000922 - 7.004030224
113 RY*(15)O6 833 0.000000053 - 49.592318585
114 RY*(16)O6 834 0.000002068 - 6.094928981
115 RY*(17)O6 835 0.000005517 - 2.289112844
116 RY*(18)O6 836 0.000001617 - 6.716486516
117 RY*(19)O6 837 0.000001069 - 4.705807000
118 RY*(20)O6 838 0.000001527 - 6.934688040
119 RY*(21)O6 839 0.000008096 - 2.233516318
120 RY*(22)O6 840 0.000000937 - 6.746571855
121 RY*(1)C7 841 0.016770770 - 1.132021374
122 RY*(2)C7 842 0.005384261 - 1.851521264
123 RY*(3)C7 843 0.004232821 - 1.493051647
124 RY*(4)C7 844 0.002995132 - 2.056614783
125 RY*(5)C7 845 0.002650171 - 2.334104923
126 RY*(6)C7 846 0.001339312 - 2.059003908
127 RY*(7)C7 847 0.000826263 - 2.277658787
128 RY*(8)C7 848 0.000345528 - 1.424674771
129 RY*(9)C7 849 0.000214724 - 2.733243408
130 RY*(10)C7 850 0.000109385 - 1.627206979
131 RY*(11)C7 851 0.000034518 - 1.626994206
132 RY*(12)C7 852 0.000010675 - 2.567615398
133 RY*(13)C7 853 0.000016777 - 2.280641848
134 RY*(14)C7 854 0.000019569 - 3.030012967
135 RY*(15)C7 855 0.000016343 - 13.719531639
136 RY*(16)C7 856 0.000007281 - 2.909949994
137 RY*(17)C7 857 0.000001899 - 3.043635811
138 RY*(18)C7 858 0.000002399 - 4.456855755
139 RY*(19)C7 859 0.000005570 - 3.069796027
140 RY*(20)C7 860 0.000001174 - 3.332029157
141 RY*(21)C7 861 0.000006790 - 2.288353360
142 RY*(22)C7 862 0.000001958 - 3.697698855
143 RY*(1)C8 863 0.004679430 - 1.083701467
144 RY*(2)C8 864 0.002876698 - 0.884900734
145 RY*(3)C8 865 0.001832901 - 0.915602832
146 RY*(4)C8 866 0.001245561 - 1.720316225
147 RY*(5)C8 867 0.001171748 - 1.172425260
148 RY*(6)C8 868 0.000425689 - 1.317988639
149 RY*(7)C8 869 0.000292971 - 1.571467605
150 RY*(8)C8 870 0.000253060 - 1.713915508
151 RY*(9)C8 871 0.000106545 - 1.710852933
152 RY*(10)C8 872 0.000085342 - 3.380551357
153 RY*(11)C8 873 0.000065539 - 1.879406314
154 RY*(12)C8 874 0.000039861 - 2.524051529
155 RY*(13)C8 875 0.000032258 - 3.348873751
156 RY*(14)C8 876 0.000014576 - 1.435183863
157 RY*(15)C8 877 0.000009279 - 2.246618849
158 RY*(16)C8 878 0.000014181 - 3.203820986
159 RY*(17)C8 879 0.000003525 - 18.815069613
160 RY*(18)C8 880 0.000000723 - 3.516897389
161 RY*(19)C8 881 0.000005925 - 2.353078781
162 RY*(20)C8 882 0.000005439 - 3.379278331
163 RY*(21)C8 883 0.000007129 - 1.856299318
164 RY*(22)C8 884 0.000000993 - 3.366383103
165 RY*(1)C9 885 0.009497535 - 1.010104331
166 RY*(2)C9 886 0.004192459 - 1.195209129
167 RY*(3)C9 887 0.002713474 - 0.761206841
168 RY*(4)C9 888 0.001609406 - 0.972380136
169 RY*(5)C9 889 0.000870842 - 1.046491034
170 RY*(6)C9 890 0.000465383 - 1.476436957
171 RY*(7)C9 891 0.000349755 - 1.422080960
172 RY*(8)C9 892 0.000169764 - 2.592680258
173 RY*(9)C9 893 0.000099728 - 1.694930387
174 RY*(10)C9 894 0.000103925 - 1.844675457
175 RY*(11)C9 895 0.000063927 - 1.437616051
176 RY*(12)C9 896 0.000055720 - 1.933873922
177 RY*(13)C9 897 0.000006566 - 1.594916869
178 RY*(14)C9 898 0.000015264 - 1.560108495
179 RY*(15)C9 899 0.000013922 - 2.150603588
180 RY*(16)C9 900 0.000001523 - 3.157157111
181 RY*(17)C9 901 0.000006842 - 2.367453010
182 RY*(18)C9 902 0.000008054 - 3.227484238
183 RY*(19)C9 903 0.000000951 - 21.928925078
184 RY*(20)C9 904 0.000007497 - 3.415307780
185 RY*(21)C9 905 0.000001352 - 2.964750462
186 RY*(22)C9 906 0.000004174 - 3.048387065
187 RY*(1)N10 907 0.007051670 - 0.843568575
188 RY*(2)N10 908 0.003008246 - 1.163725508
189 RY*(3)N10 909 0.001601441 - 1.171767221
190 RY*(4)N10 910 0.001225395 - 1.150253644
191 RY*(5)N10 911 0.000641706 - 1.767119593
192 RY*(6)N10 912 0.000607422 - 1.095214360
193 RY*(7)N10 913 0.000337705 - 1.250298994
194 RY*(8)N10 914 0.000184393 - 3.696092575
195 RY*(9)N10 915 0.000169949 - 2.341620668
196 RY*(10)N10 916 0.000087448 - 2.633120116
197 RY*(11)N10 917 0.000065861 - 1.499624721
198 RY*(12)N10 918 0.000047702 - 3.329814415
199 RY*(13)N10 919 0.000009295 - 3.868850266
200 RY*(14)N10 920 0.000006818 - 4.226890068
201 RY*(15)N10 921 0.000013237 - 2.113071746
202 RY*(16)N10 922 0.000009341 - 4.182533966
203 RY*(17)N10 923 0.000010495 - 1.361106639
204 RY*(18)N10 924 0.000000205 - 34.170471966
205 RY*(19)N10 925 0.000003299 - 3.960707394
206 RY*(20)N10 926 0.000007014 - 4.209868871
207 RY*(21)N10 927 0.000008013 - 1.798209217
208 RY*(22)N10 928 0.000001632 - 4.808555288
209 RY*(1)C11 929 0.002270002 - 0.880963722
210 RY*(2)C11 930 0.001372969 - 1.021861138
211 RY*(3)C11 931 0.000805263 - 0.588086141
212 RY*(4)C11 932 0.000384063 - 1.505150530
213 RY*(5)C11 933 0.000242926 - 1.108130486
214 RY*(6)C11 934 0.000173934 - 0.824336039
215 RY*(7)C11 935 0.000119797 - 2.031865718
216 RY*(8)C11 936 0.000077110 - 1.282568892
217 RY*(9)C11 937 0.000004006 - 1.214704429
218 RY*(10)C11 938 0.000009350 - 0.879270438
219 RY*(11)C11 939 0.000008382 - 2.573695840
220 RY*(12)C11 940 0.000003202 - 2.798563393
221 RY*(13)C11 941 0.000000184 - 22.908655490
222 RY*(14)C11 942 0.000003059 - 3.280288966
223 RY*(15)C11 943 0.000003664 - 1.433175168
224 RY*(16)C11 944 0.000001104 - 3.011973268
225 RY*(17)C11 945 0.000008951 - 1.636788012
226 RY*(18)C11 946 0.000002287 - 2.707582810
227 RY*(19)C11 947 0.000004595 - 0.632693866
228 RY*(20)C11 948 0.000002345 - 3.212015879
229 RY*(21)C11 949 0.000009693 - 1.238269513
230 RY*(22)C11 950 0.000001449 - 3.128300487
231 RY*(1)H12 951 0.000619885 - 1.594552061
232 RY*(2)H12 952 0.000188546 - 1.398248147
233 RY*(3)H12 953 0.000112413 - 1.940186188
234 RY*(4)H12 954 0.000058925 - 2.167524256
235 RY*(5)H12 955 0.000024458 - 2.367937027
236 RY*(1)H13 956 0.000609036 - 1.155395830
237 RY*(2)H13 957 0.000197700 - 1.720336479
238 RY*(3)H13 958 0.000118583 - 1.915142194
239 RY*(4)H13 959 0.000070421 - 2.167737166
240 RY*(5)H13 960 0.000029237 - 2.518393360
241 RY*(1)H14 961 0.000588560 - 0.637662519
242 RY*(2)H14 962 0.000183355 - 2.073715991
243 RY*(3)H14 963 0.000105630 - 1.970874686
244 RY*(4)H14 964 0.000062557 - 2.045514491
245 RY*(5)H14 965 0.000030349 - 2.723655459
246 RY*(1)C15 966 0.002256732 - 0.878041587
247 RY*(2)C15 967 0.001363275 - 1.030962031
248 RY*(3)C15 968 0.000835187 - 0.579282203
249 RY*(4)C15 969 0.000380000 - 1.499817724
250 RY*(5)C15 970 0.000244282 - 1.120776928
251 RY*(6)C15 971 0.000166717 - 0.847696747
252 RY*(7)C15 972 0.000118573 - 2.024941113
253 RY*(8)C15 973 0.000073351 - 1.333100025
254 RY*(9)C15 974 0.000017720 - 1.425672892
255 RY*(10)C15 975 0.000002762 - 1.996028927
256 RY*(11)C15 976 0.000005778 - 1.869018270
257 RY*(12)C15 977 0.000002219 - 2.761017047
258 RY*(13)C15 978 0.000000195 - 22.789640031
259 RY*(14)C15 979 0.000002051 - 3.222595770
260 RY*(15)C15 980 0.000003574 - 1.812170966
261 RY*(16)C15 981 0.000001871 - 2.652816624
262 RY*(17)C15 982 0.000005859 - 1.432737535
263 RY*(18)C15 983 0.000001010 - 2.946906331
264 RY*(19)C15 984 0.000003126 - 0.736599556
265 RY*(20)C15 985 0.000002510 - 2.562507723
266 RY*(21)C15 986 0.000009297 - 1.297872424
267 RY*(22)C15 987 0.000001249 - 3.097437079
268 RY*(1)H16 988 0.000620051 - 1.575083470
269 RY*(2)H16 989 0.000184313 - 1.421970689
270 RY*(3)H16 990 0.000112040 - 1.942089148
271 RY*(4)H16 991 0.000059264 - 2.153242055
272 RY*(5)H16 992 0.000024491 - 2.381629185
273 RY*(1)H17 993 0.000599675 - 0.636326986
274 RY*(2)H17 994 0.000180609 - 2.070693074
275 RY*(3)H17 995 0.000106609 - 1.965993041
276 RY*(4)H17 996 0.000062141 - 2.039114837
277 RY*(5)H17 997 0.000031694 - 2.736971659
278 RY*(1)H18 998 0.000602886 - 1.145833232
279 RY*(2)H18 999 0.000191716 - 1.737923095
280 RY*(3)H18 1000 0.000118802 - 1.917714668
281 RY*(4)H18 1001 0.000070644 - 2.167171599
282 RY*(5)H18 1002 0.000029232 - 2.514716838
283 RY*(1)H19 1003 0.005050910 - 0.674362446
284 RY*(2)H19 1004 0.000267871 - 2.301056982
285 RY*(3)H19 1005 0.000263351 - 2.222299426
286 RY*(4)H19 1006 0.000172321 - 2.186903633
287 RY*(5)H19 1007 0.000063031 - 2.861503598
288 RY*(1)H20 1008 0.004913538 - 0.534663843
289 RY*(2)H20 1009 0.000375988 - 2.303003417
290 RY*(3)H20 1010 0.000385614 - 1.959808991
291 RY*(4)H20 1011 0.000037518 - 2.406708770
292 RY*(5)H20 1012 0.000046691 - 2.894975503
293 RY*(1)O21 1013 0.002808918 - 0.946502866
294 RY*(2)O21 1014 0.001647969 - 0.793671359
295 RY*(3)O21 1015 0.000632137 - 2.018070979
296 RY*(4)O21 1016 0.000259408 - 2.243081002
297 RY*(5)O21 1017 0.000205350 - 2.093536533
298 RY*(6)O21 1018 0.000136804 - 1.484390035
299 RY*(7)O21 1019 0.000110848 - 1.490329570
300 RY*(8)O21 1020 0.000057015 - 2.671398538
301 RY*(9)O21 1021 0.000042900 - 1.220571659
302 RY*(10)O21 1022 0.000011507 - 1.592615848
303 RY*(11)O21 1023 0.000011837 - 2.178721425
304 RY*(12)O21 1024 0.000000638 - 4.881570857
305 RY*(13)O21 1025 0.000000496 - 5.036436730
306 RY*(14)O21 1026 0.000002617 - 6.602057548
307 RY*(15)O21 1027 0.000007245 - 1.163093335
308 RY*(16)O21 1028 0.000000135 - 6.645854095
309 RY*(17)O21 1029 0.000005490 - 1.625966613
310 RY*(18)O21 1030 0.000000374 - 6.619089352
311 RY*(19)O21 1031 0.000008677 - 3.743530657
312 RY*(20)O21 1032 0.000000892 - 6.499451414
313 RY*(21)O21 1033 0.000000039 - 49.534614750
314 RY*(22)O21 1034 0.000000151 - 6.768830815
315 RY*(1)H22 1035 0.001421272 - 0.742984329
316 RY*(2)H22 1036 0.000279807 - 2.133953149
317 RY*(3)H22 1037 0.000088641 - 2.285881658
318 RY*(4)H22 1038 0.000038759 - 2.850349883
319 RY*(5)H22 1039 0.000036519 - 2.111801294
320 RY*(1)H23 1040 0.001430570 - 0.734062321
321 RY*(2)H23 1041 0.000290957 - 2.142998524
322 RY*(3)H23 1042 0.000094101 - 2.315198686
323 RY*(4)H23 1043 0.000039614 - 2.829820969
324 RY*(5)H23 1044 0.000038381 - 2.090972173
325 BD*(1)C1-C2 0.008124455 - 0.409640524
326 BD*(1)C1-O6 0.031580133 - 0.297084137
327 BD*(1)C1-H22 0.022453857 - 0.414814829
328 BD*(1)C1-H23 0.023052165 - 0.413544219
329 BD*(1)C2-H3 0.004710921 - 0.408993040
330 BD*(1)C2-H4 0.009122972 - 0.413674172
331 BD*(1)C2-H5 0.009001705 - 0.415190765
332 BD*(1)O6-C7 0.115056178 - 0.381270286
333 BD*(1)C7-C8 0.046537691 - 0.535131385
334 BD*(1)C7-O21 0.064175023 - 0.575868409
335 BD*(2)C7-O21 0.289907840 - 0.110095009
336 BD*(1)C8-C9 0.009957782 - 0.729065357
337 BD*(2)C8-C9 0.032015510 - 0.096228344
338 BD*(1)C9-N10 0.107513893 - 0.243068576
339 BD*(1)C9-H20 0.054448843 - 0.427610275
340 BD*(1)N10-C11 0.022670562 - 0.233041864
341 BD*(1)N10-C15 0.022899633 - 0.232811520
342 BD*(1)N10-H19 0.038644968 - 0.306969966
343 BD*(1)C11-H12 0.005716208 - 0.364042901
344 BD*(1)C11-H13 0.007178772 - 0.347937987
345 BD*(1)C11-H14 0.006984931 - 0.346381921
346 BD*(1)C15-H16 0.005688384 - 0.366300325
347 BD*(1)C15-H17 0.007010307 - 0.347112062
348 BD*(1)C15-H18 0.007165686 - 0.348999308

Quote

HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875