WebMO Job Summary

262247: C7H5O4N o-nitrobenzoic acid 1, 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 C7H5NO4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -625.513506145 Hartree
Dipole Moment 4.2682 Debye
Server class (263192)
CPU time 694.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.1929598 0.03979285563
b 1.0614664 0.03540670793
c 0.6137867 0.02047372052

Partial Charges

Atom Symbol Charge
1 C 0.022259  
2 C -0.777475  
3 C 1.334816  
4 C -0.562673  
5 C 0.019447  
6 C -0.204310  
7 H 0.102846  
8 H 0.102844  
9 H 0.122346  
10 C 0.469842  
11 O -0.399629  
12 H 0.305413  
13 O -0.439480  
14 N 0.081359  
15 O -0.166394  
16 O -0.144305  
17 H 0.133097  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.1926
2 - 2 - -19.17575
3 - 2 - -19.17503
4 - 2 - -19.13704
5 - 2 - -14.56889
6 - 2 - -10.33421
7 - 2 - -10.26384
8 - 2 - -10.23665
9 - 2 - -10.22143
10 - 2 - -10.21868
11 - 2 - -10.21776
12 - 2 - -10.21698
13 - 2 - -1.25135
14 - 2 - -1.13536
15 - 2 - -1.07885
16 - 2 - -1.04719
17 - 2 - -0.91899
18 - 2 - -0.83127
19 - 2 - -0.81032
20 - 2 - -0.73211
21 - 2 - -0.69251
22 - 2 - -0.63945
23 - 2 - -0.62239
24 - 2 - -0.58339
25 - 2 - -0.55873
26 - 2 - -0.54287
27 - 2 - -0.53621
28 - 2 - -0.51186
29 - 2 - -0.5062
30 - 2 - -0.50063
31 - 2 - -0.47663
32 - 2 - -0.46441
33 - 2 - -0.43659
34 - 2 - -0.4165
35 - 2 - -0.41028
36 - 2 - -0.39954
37 - 2 - -0.35153
38 - 2 - -0.33246
39 - 2 - -0.33104
40 - 2 - -0.32683
41 - 2 - -0.3168
42 - 2 - -0.29669
43 - 2 - -0.29345
44 - 0 - -0.10942
45 - 0 - -0.06842
46 - 0 - -0.04086
47 - 0 - -0.01166
48 - 0 - -0.00037
49 - 0 - 0.00179
50 - 0 - 0.01467
51 - 0 - 0.02809
52 - 0 - 0.03648
53 - 0 - 0.04032
54 - 0 - 0.04822
55 - 0 - 0.06533
56 - 0 - 0.06824
57 - 0 - 0.07388
58 - 0 - 0.08165
59 - 0 - 0.09672
60 - 0 - 0.09761
61 - 0 - 0.10638
62 - 0 - 0.10954
63 - 0 - 0.12291
64 - 0 - 0.12377
65 - 0 - 0.12637
66 - 0 - 0.13244
67 - 0 - 0.13797
68 - 0 - 0.15034
69 - 0 - 0.15343
70 - 0 - 0.16412
71 - 0 - 0.17205
72 - 0 - 0.17505
73 - 0 - 0.1811
74 - 0 - 0.18175
75 - 0 - 0.18732
76 - 0 - 0.18765
77 - 0 - 0.19785
78 - 0 - 0.20091
79 - 0 - 0.20643
80 - 0 - 0.20906
81 - 0 - 0.21342
82 - 0 - 0.21778
83 - 0 - 0.22757
84 - 0 - 0.23708
85 - 0 - 0.24437
86 - 0 - 0.24812
87 - 0 - 0.25473
88 - 0 - 0.26073
89 - 0 - 0.26637
90 - 0 - 0.27344
91 - 0 - 0.27852
92 - 0 - 0.28248
93 - 0 - 0.29135
94 - 0 - 0.29482
95 - 0 - 0.3023
96 - 0 - 0.30846
97 - 0 - 0.31809
98 - 0 - 0.3267
99 - 0 - 0.3292
100 - 0 - 0.33638
101 - 0 - 0.34667
102 - 0 - 0.35247
103 - 0 - 0.36268
104 - 0 - 0.36752
105 - 0 - 0.37436
106 - 0 - 0.39393
107 - 0 - 0.40656
108 - 0 - 0.42778
109 - 0 - 0.43231
110 - 0 - 0.44598
111 - 0 - 0.46379
112 - 0 - 0.47643
113 - 0 - 0.48497
114 - 0 - 0.49058
115 - 0 - 0.49676
116 - 0 - 0.50803
117 - 0 - 0.51062
118 - 0 - 0.531
119 - 0 - 0.53249
120 - 0 - 0.54795
121 - 0 - 0.56094
122 - 0 - 0.56737
123 - 0 - 0.5689
124 - 0 - 0.58148
125 - 0 - 0.59507
126 - 0 - 0.61027
127 - 0 - 0.61913
128 - 0 - 0.62541
129 - 0 - 0.63845
130 - 0 - 0.64765
131 - 0 - 0.66062
132 - 0 - 0.67315
133 - 0 - 0.6805
134 - 0 - 0.68522
135 - 0 - 0.69505
136 - 0 - 0.72063
137 - 0 - 0.7306
138 - 0 - 0.74349
139 - 0 - 0.75316
140 - 0 - 0.76467
141 - 0 - 0.77338
142 - 0 - 0.77495
143 - 0 - 0.78089
144 - 0 - 0.79285
145 - 0 - 0.80548
146 - 0 - 0.81337
147 - 0 - 0.82674
148 - 0 - 0.84724
149 - 0 - 0.85329
150 - 0 - 0.89452
151 - 0 - 0.89924
152 - 0 - 0.91537
153 - 0 - 0.95139
154 - 0 - 0.96576
155 - 0 - 0.98225
156 - 0 - 0.9848
157 - 0 - 1.00968
158 - 0 - 1.03005
159 - 0 - 1.0337
160 - 0 - 1.05
161 - 0 - 1.06914
162 - 0 - 1.08284
163 - 0 - 1.09927
164 - 0 - 1.10459
165 - 0 - 1.12127
166 - 0 - 1.13043
167 - 0 - 1.13768
168 - 0 - 1.14387
169 - 0 - 1.15386
170 - 0 - 1.16196
171 - 0 - 1.18524
172 - 0 - 1.19627
173 - 0 - 1.20558
174 - 0 - 1.20868
175 - 0 - 1.22263
176 - 0 - 1.23065
177 - 0 - 1.24413
178 - 0 - 1.25685
179 - 0 - 1.27257
180 - 0 - 1.29519
181 - 0 - 1.30301
182 - 0 - 1.30422
183 - 0 - 1.32857
184 - 0 - 1.34242
185 - 0 - 1.3489
186 - 0 - 1.36075
187 - 0 - 1.37863
188 - 0 - 1.41989
189 - 0 - 1.44325
190 - 0 - 1.46637
191 - 0 - 1.47129
192 - 0 - 1.49554
193 - 0 - 1.51838
194 - 0 - 1.52389
195 - 0 - 1.53557
196 - 0 - 1.55924
197 - 0 - 1.57283
198 - 0 - 1.59316
199 - 0 - 1.60416
200 - 0 - 1.61663
201 - 0 - 1.62651
202 - 0 - 1.64349
203 - 0 - 1.65715
204 - 0 - 1.68112
205 - 0 - 1.69863
206 - 0 - 1.727
207 - 0 - 1.74263
208 - 0 - 1.77138
209 - 0 - 1.79162
210 - 0 - 1.80316
211 - 0 - 1.81963
212 - 0 - 1.85578
213 - 0 - 1.88976
214 - 0 - 1.92479
215 - 0 - 1.93367
216 - 0 - 1.95256
217 - 0 - 1.96623
218 - 0 - 2.00577
219 - 0 - 2.06477
220 - 0 - 2.08435
221 - 0 - 2.09917
222 - 0 - 2.1391
223 - 0 - 2.16528
224 - 0 - 2.21504
225 - 0 - 2.26757
226 - 0 - 2.28825
227 - 0 - 2.32941
228 - 0 - 2.3472
229 - 0 - 2.36062
230 - 0 - 2.41603
231 - 0 - 2.49776
232 - 0 - 2.53238
233 - 0 - 2.56602
234 - 0 - 2.5813
235 - 0 - 2.59779
236 - 0 - 2.61417
237 - 0 - 2.62014
238 - 0 - 2.64143
239 - 0 - 2.65708
240 - 0 - 2.67944
241 - 0 - 2.69873
242 - 0 - 2.72948
243 - 0 - 2.73421
244 - 0 - 2.76293
245 - 0 - 2.81086
246 - 0 - 2.82065
247 - 0 - 2.86339
248 - 0 - 2.89484
249 - 0 - 2.92032
250 - 0 - 2.9719
251 - 0 - 2.98197
252 - 0 - 3.03925
253 - 0 - 3.0791
254 - 0 - 3.08524
255 - 0 - 3.1082
256 - 0 - 3.11427
257 - 0 - 3.15739
258 - 0 - 3.1815
259 - 0 - 3.20141
260 - 0 - 3.2127
261 - 0 - 3.25951
262 - 0 - 3.26642
263 - 0 - 3.30607
264 - 0 - 3.32461
265 - 0 - 3.35449
266 - 0 - 3.39238
267 - 0 - 3.4062
268 - 0 - 3.42509
269 - 0 - 3.43267
270 - 0 - 3.43676
271 - 0 - 3.45683
272 - 0 - 3.48903
273 - 0 - 3.50166
274 - 0 - 3.53408
275 - 0 - 3.56111
276 - 0 - 3.56854
277 - 0 - 3.58991
278 - 0 - 3.59737
279 - 0 - 3.60776
280 - 0 - 3.63222
281 - 0 - 3.65911
282 - 0 - 3.68779
283 - 0 - 3.71119
284 - 0 - 3.73994
285 - 0 - 3.75687
286 - 0 - 3.77344
287 - 0 - 3.80234
288 - 0 - 3.83508
289 - 0 - 3.86385
290 - 0 - 3.87563
291 - 0 - 3.90136
292 - 0 - 3.91787
293 - 0 - 3.94143
294 - 0 - 3.98416
295 - 0 - 4.02502
296 - 0 - 4.11908
297 - 0 - 4.14314
298 - 0 - 4.30812
299 - 0 - 4.39427
300 - 0 - 4.51942
301 - 0 - 4.58024
302 - 0 - 4.63851
303 - 0 - 4.75527
304 - 0 - 4.7993
305 - 0 - 4.83846
306 - 0 - 4.88095
307 - 0 - 4.96842
308 - 0 - 4.99087
309 - 0 - 5.03685
310 - 0 - 5.06167
311 - 0 - 5.0722
312 - 0 - 5.07628
313 - 0 - 5.15268
314 - 0 - 5.23039
315 - 0 - 5.285
316 - 0 - 5.3899
317 - 0 - 5.40593
318 - 0 - 5.50299
319 - 0 - 5.76987
320 - 0 - 5.95235
321 - 0 - 6.11177
322 - 0 - 6.30911
323 - 0 - 6.741
324 - 0 - 6.74854
325 - 0 - 6.78877
326 - 0 - 6.79455
327 - 0 - 6.80649
328 - 0 - 6.84033
329 - 0 - 6.85262
330 - 0 - 6.93568
331 - 0 - 6.95773
332 - 0 - 6.97572
333 - 0 - 6.99545
334 - 0 - 7.03573
335 - 0 - 7.08842
336 - 0 - 7.12948
337 - 0 - 7.15073
338 - 0 - 7.20641
339 - 0 - 7.25744
340 - 0 - 7.26104
341 - 0 - 7.28493
342 - 0 - 7.34939
343 - 0 - 23.61426
344 - 0 - 23.94282
345 - 0 - 23.97869
346 - 0 - 24.05
347 - 0 - 24.08167
348 - 0 - 24.1032
349 - 0 - 24.22639
350 - 0 - 35.56474
351 - 0 - 49.92047
352 - 0 - 49.93444
353 - 0 - 50.00102
354 - 0 - 50.03047
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18232  
2 C 0.10750  
3 C -0.12816  
4 C -0.15614  
5 C -0.17430  
6 C -0.17912  
7 H 0.21749  
8 H 0.21664  
9 H 0.23123  
10 C 0.81657  
11 O -0.68456  
12 H 0.49644  
13 O -0.58378  
14 N 0.49792  
15 O -0.36418  
16 O -0.37264  
17 H 0.24142  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999029779 - -10.071849115
2 C1 Val(2S) 0.949648871 - -0.206389423
3 C1 Ryd(4S) 0.001615006 - 1.090397439
4 C1 Ryd(3S) 0.000091353 - 0.897363345
5 C1 Ryd(5S) 0.000011551 - 21.481587769
6 C1 Val(2p) 1.061248055 - -0.094689177
7 C1 Ryd(4p) 0.004272345 - 0.917823202
8 C1 Ryd(3p) 0.000450166 - 0.501174098
9 C1 Ryd(5p) 0.000215119 - 3.360185802
10 C1 Val(2p) 1.192517028 - -0.105112756
11 C1 Ryd(4p) 0.006684254 - 1.189479739
12 C1 Ryd(3p) 0.000317902 - 0.344028966
13 C1 Ryd(5p) 0.000081226 - 3.511133365
14 C1 Val(2p) 0.959206928 - -0.148572044
15 C1 Ryd(4p) 0.000931724 - 0.510148630
16 C1 Ryd(3p) 0.000368480 - 0.297538384
17 C1 Ryd(5p) 0.000033732 - 2.764477507
18 C1 Ryd(3d) 0.000766482 - 2.085503910
19 C1 Ryd(4d) 0.000411380 - 3.653583819
20 C1 Ryd(3d) 0.000307783 - 1.286883020
21 C1 Ryd(4d) 0.000136075 - 3.198376196
22 C1 Ryd(3d) 0.000510253 - 1.158317072
23 C1 Ryd(4d) 0.000066331 - 3.095419480
24 C1 Ryd(3d) 0.000884014 - 2.011424750
25 C1 Ryd(4d) 0.000767636 - 3.666911557
26 C1 Ryd(3d) 0.001700191 - 1.735062280
27 C1 Ryd(4d) 0.000049415 - 3.414920929
28 C2 Cor(1S) 1.998678722 - -10.126055393
29 C2 Val(2S) 0.864794764 - -0.192661576
30 C2 Ryd(3S) 0.000805444 - 1.234879480
31 C2 Ryd(4S) 0.000267175 - 1.240291836
32 C2 Ryd(5S) 0.000013227 - 20.472790648
33 C2 Val(2p) 0.986173509 - -0.110973987
34 C2 Ryd(4p) 0.006035295 - 1.170280768
35 C2 Ryd(3p) 0.000359883 - 0.584836960
36 C2 Ryd(5p) 0.000147789 - 3.440783609
37 C2 Val(2p) 0.968346551 - -0.100072042
38 C2 Ryd(4p) 0.007180669 - 1.142101491
39 C2 Ryd(3p) 0.000348540 - 0.636298976
40 C2 Ryd(5p) 0.000141050 - 3.409900681
41 C2 Val(2p) 1.049691583 - -0.166629829
42 C2 Ryd(4p) 0.002278828 - 0.566969215
43 C2 Ryd(3p) 0.000373192 - 0.394035135
44 C2 Ryd(5p) 0.000043097 - 2.784849824
45 C2 Ryd(3d) 0.001220091 - 2.039965010
46 C2 Ryd(4d) 0.000910344 - 3.681346759
47 C2 Ryd(3d) 0.000460551 - 1.130803824
48 C2 Ryd(4d) 0.000234363 - 3.398767389
49 C2 Ryd(3d) 0.000431609 - 1.139639524
50 C2 Ryd(4d) 0.000228709 - 3.386121032
51 C2 Ryd(3d) 0.000796943 - 2.396683482
52 C2 Ryd(4d) 0.000605180 - 3.721620067
53 C2 Ryd(3d) 0.001780789 - 1.716233018
54 C2 Ryd(4d) 0.000156724 - 3.490510866
55 C3 Cor(1S) 1.998776740 - -10.090896181
56 C3 Val(2S) 0.903126709 - -0.189806803
57 C3 Ryd(3S) 0.001173390 - 1.186065503
58 C3 Ryd(4S) 0.000184953 - 1.220633352
59 C3 Ryd(5S) 0.000018786 - 21.142365754
60 C3 Val(2p) 1.095382265 - -0.123748531
61 C3 Ryd(4p) 0.008364319 - 1.376222944
62 C3 Ryd(3p) 0.000168112 - 0.789854935
63 C3 Ryd(5p) 0.000145353 - 3.414766246
64 C3 Val(2p) 1.094541230 - -0.110007716
65 C3 Ryd(4p) 0.004343045 - 1.285250609
66 C3 Ryd(3p) 0.000431088 - 0.829700981
67 C3 Ryd(5p) 0.000178411 - 3.492664361
68 C3 Val(2p) 1.010970889 - -0.152284852
69 C3 Ryd(4p) 0.002887521 - 0.593307924
70 C3 Ryd(3p) 0.000330081 - 0.589240749
71 C3 Ryd(5p) 0.000033504 - 2.664558859
72 C3 Ryd(3d) 0.000883851 - 2.216048393
73 C3 Ryd(4d) 0.000666878 - 3.692203567
74 C3 Ryd(3d) 0.000612207 - 1.070841355
75 C3 Ryd(4d) 0.000173597 - 3.449793156
76 C3 Ryd(3d) 0.000378342 - 1.098304369
77 C3 Ryd(4d) 0.000270325 - 3.388937206
78 C3 Ryd(3d) 0.001160389 - 2.056514382
79 C3 Ryd(4d) 0.000726321 - 3.645492167
80 C3 Ryd(3d) 0.002159718 - 1.797215609
81 C3 Ryd(4d) 0.000070671 - 3.502864200
82 C4 Cor(1S) 1.999075346 - -10.070319229
83 C4 Val(2S) 0.945511145 - -0.200581723
84 C4 Ryd(4S) 0.001410218 - 1.183321652
85 C4 Ryd(3S) 0.000099742 - 0.792192250
86 C4 Ryd(5S) 0.000014440 - 21.424738569
87 C4 Val(2p) 1.062675253 - -0.087355733
88 C4 Ryd(4p) 0.003595487 - 0.952682001
89 C4 Ryd(3p) 0.000414173 - 0.561326092
90 C4 Ryd(5p) 0.000200409 - 3.453413525
91 C4 Val(2p) 1.169471663 - -0.096303751
92 C4 Ryd(4p) 0.006789075 - 1.119425243
93 C4 Ryd(3p) 0.000256205 - 0.384678016
94 C4 Ryd(5p) 0.000073246 - 3.472659694
95 C4 Val(2p) 0.960063833 - -0.145550743
96 C4 Ryd(4p) 0.000757150 - 0.506503921
97 C4 Ryd(3p) 0.000339832 - 0.299068093
98 C4 Ryd(5p) 0.000026606 - 2.781157487
99 C4 Ryd(3d) 0.000830993 - 2.007278817
100 C4 Ryd(4d) 0.000568084 - 3.633552132
101 C4 Ryd(3d) 0.000241783 - 1.271222755
102 C4 Ryd(4d) 0.000155265 - 3.175116091
103 C4 Ryd(3d) 0.000497593 - 1.175759886
104 C4 Ryd(4d) 0.000051674 - 3.103334462
105 C4 Ryd(3d) 0.000831238 - 2.076280598
106 C4 Ryd(4d) 0.000714550 - 3.714226311
107 C4 Ryd(3d) 0.001440457 - 1.734204834
108 C4 Ryd(4d) 0.000034995 - 3.418882288
109 C5 Cor(1S) 1.999149272 - -10.070037891
110 C5 Val(2S) 0.953740681 - -0.205814977
111 C5 Ryd(3S) 0.001286457 - 1.126343986
112 C5 Ryd(4S) 0.000092510 - 1.584598489
113 C5 Ryd(5S) 0.000007699 - 20.752810334
114 C5 Val(2p) 1.117166466 - -0.088867281
115 C5 Ryd(4p) 0.005589074 - 0.955817236
116 C5 Ryd(3p) 0.000334858 - 0.389037683
117 C5 Ryd(5p) 0.000123624 - 3.412127535
118 C5 Val(2p) 1.119242349 - -0.090164996
119 C5 Ryd(4p) 0.005440867 - 0.939236804
120 C5 Ryd(3p) 0.000321531 - 0.466875397
121 C5 Ryd(5p) 0.000123572 - 3.405465743
122 C5 Val(2p) 0.965568653 - -0.145904071
123 C5 Ryd(4p) 0.000793542 - 0.496918536
124 C5 Ryd(3p) 0.000272833 - 0.308284432
125 C5 Ryd(5p) 0.000023672 - 2.703743478
126 C5 Ryd(3d) 0.000753841 - 2.246043739
127 C5 Ryd(4d) 0.000848847 - 3.554687025
128 C5 Ryd(3d) 0.000322420 - 1.385658456
129 C5 Ryd(4d) 0.000077865 - 2.946354509
130 C5 Ryd(3d) 0.000290644 - 1.381964146
131 C5 Ryd(4d) 0.000077059 - 2.938588676
132 C5 Ryd(3d) 0.000847038 - 2.052225602
133 C5 Ryd(4d) 0.000389171 - 3.478449458
134 C5 Ryd(3d) 0.001338951 - 1.824125502
135 C5 Ryd(4d) 0.000072735 - 3.220417068
136 C6 Cor(1S) 1.999154927 - -10.071073917
137 C6 Val(2S) 0.952888960 - -0.206322973
138 C6 Ryd(3S) 0.001196403 - 1.277402324
139 C6 Ryd(4S) 0.000112850 - 1.718423846
140 C6 Ryd(5S) 0.000009550 - 20.454646798
141 C6 Val(2p) 1.165456369 - -0.093390822
142 C6 Ryd(4p) 0.006487657 - 1.109757302
143 C6 Ryd(3p) 0.000259608 - 0.322092421
144 C6 Ryd(5p) 0.000066384 - 3.412007218
145 C6 Val(2p) 1.067110363 - -0.087668967
146 C6 Ryd(4p) 0.004437803 - 0.808564589
147 C6 Ryd(3p) 0.000429350 - 0.503816050
148 C6 Ryd(5p) 0.000178876 - 3.380171617
149 C6 Val(2p) 0.975113317 - -0.147165044
150 C6 Ryd(4p) 0.000833106 - 0.496023920
151 C6 Ryd(3p) 0.000281422 - 0.297328927
152 C6 Ryd(5p) 0.000024928 - 2.720056468
153 C6 Ryd(3d) 0.000805803 - 2.107721117
154 C6 Ryd(4d) 0.000525905 - 3.535638071
155 C6 Ryd(3d) 0.000428872 - 1.287742912
156 C6 Ryd(4d) 0.000051438 - 2.947813101
157 C6 Ryd(3d) 0.000201372 - 1.386345079
158 C6 Ryd(4d) 0.000115739 - 3.030656178
159 C6 Ryd(3d) 0.000805451 - 2.152342807
160 C6 Ryd(4d) 0.000718722 - 3.564661401
161 C6 Ryd(3d) 0.001361364 - 1.789027555
162 C6 Ryd(4d) 0.000064678 - 3.261865066
163 H7 Val(1S) 0.781309407 - 0.018677430
164 H7 Ryd(2S) 0.000402121 - 1.022786205
165 H7 Ryd(3S) 0.000159314 - 1.985815181
166 H7 Ryd(2p) 0.000372671 - 2.849394711
167 H7 Ryd(2p) 0.000075215 - 2.553934441
168 H7 Ryd(2p) 0.000196181 - 1.887683490
169 H8 Val(1S) 0.782126904 - 0.019032019
170 H8 Ryd(2S) 0.000424464 - 1.039144064
171 H8 Ryd(3S) 0.000157575 - 1.962363534
172 H8 Ryd(2p) 0.000226174 - 2.703873598
173 H8 Ryd(2p) 0.000227618 - 2.700298311
174 H8 Ryd(2p) 0.000199214 - 1.889432021
175 H9 Val(1S) 0.767371393 - 0.027572391
176 H9 Ryd(2S) 0.000577352 - 1.202239457
177 H9 Ryd(3S) 0.000157796 - 1.780047105
178 H9 Ryd(2p) 0.000081518 - 2.594317738
179 H9 Ryd(2p) 0.000378697 - 2.898385777
180 H9 Ryd(2p) 0.000207741 - 1.911950909
181 C10 Cor(1S) 1.999322267 - -10.218000817
182 C10 Val(2S) 0.753802599 - -0.159168459
183 C10 Ryd(4S) 0.003960615 - 1.200476018
184 C10 Ryd(3S) 0.000265824 - 1.082529021
185 C10 Ryd(5S) 0.000057330 - 21.428769333
186 C10 Val(2p) 0.884455239 - -0.089833077
187 C10 Ryd(4p) 0.006502274 - 1.229593002
188 C10 Ryd(3p) 0.000829166 - 0.438609971
189 C10 Ryd(5p) 0.000127373 - 2.318410895
190 C10 Val(2p) 0.764295444 - -0.091123850
191 C10 Ryd(4p) 0.012599331 - 1.109630686
192 C10 Ryd(3p) 0.000543933 - 0.431350740
193 C10 Ryd(5p) 0.000158952 - 2.674932374
194 C10 Val(2p) 0.740802633 - -0.097410064
195 C10 Ryd(4p) 0.008043372 - 0.955079040
196 C10 Ryd(3p) 0.000498925 - 0.325198912
197 C10 Ryd(5p) 0.000148878 - 2.570227992
198 C10 Ryd(4d) 0.001226255 - 3.214413334
199 C10 Ryd(3d) 0.000111002 - 2.934228104
200 C10 Ryd(4d) 0.001193378 - 3.004035055
201 C10 Ryd(3d) 0.000120906 - 2.853559488
202 C10 Ryd(4d) 0.001222096 - 3.156147623
203 C10 Ryd(3d) 0.000129065 - 2.856273444
204 C10 Ryd(4d) 0.001076890 - 3.142160187
205 C10 Ryd(3d) 0.000100535 - 2.907300843
206 C10 Ryd(4d) 0.001717257 - 2.908384565
207 C10 Ryd(3d) 0.000120669 - 2.795200589
208 O11 Cor(1S) 1.999738707 - -18.978987220
209 O11 Val(2S) 1.681569390 - -0.962221025
210 O11 Ryd(3S) 0.000591557 - 1.476992867
211 O11 Ryd(4S) 0.000085527 - 2.301899162
212 O11 Ryd(5S) 0.000000278 - 49.307739400
213 O11 Val(2p) 1.496622539 - -0.345934019
214 O11 Ryd(3p) 0.002201472 - 0.619313978
215 O11 Ryd(4p) 0.000121251 - 1.198117182
216 O11 Ryd(5p) 0.000037389 - 5.344445417
217 O11 Val(2p) 1.781415430 - -0.365625547
218 O11 Ryd(3p) 0.001316234 - 0.536932473
219 O11 Ryd(4p) 0.000172598 - 1.094779128
220 O11 Ryd(5p) 0.000043753 - 5.020782626
221 O11 Val(2p) 1.701619668 - -0.365919101
222 O11 Ryd(3p) 0.001188333 - 0.460084375
223 O11 Ryd(4p) 0.000189478 - 1.043581008
224 O11 Ryd(5p) 0.000053376 - 4.994130916
225 O11 Ryd(3d) 0.003557943 - 1.701172533
226 O11 Ryd(4d) 0.000026731 - 6.843198278
227 O11 Ryd(3d) 0.002734138 - 1.657255913
228 O11 Ryd(4d) 0.000032594 - 6.846088025
229 O11 Ryd(3d) 0.004277447 - 1.706702868
230 O11 Ryd(4d) 0.000022143 - 6.862478581
231 O11 Ryd(3d) 0.002748800 - 1.660021370
232 O11 Ryd(4d) 0.000041390 - 6.819416360
233 O11 Ryd(3d) 0.004121536 - 1.668086168
234 O11 Ryd(4d) 0.000032257 - 6.828647231
235 H12 Val(1S) 0.500592125 - 0.072151500
236 H12 Ryd(2S) 0.001185921 - 1.315014965
237 H12 Ryd(3S) 0.000440920 - 1.540957516
238 H12 Ryd(2p) 0.000297381 - 2.784863693
239 H12 Ryd(2p) 0.000527470 - 2.051983090
240 H12 Ryd(2p) 0.000511915 - 1.963762119
241 O13 Cor(1S) 1.999732088 - -18.864710228
242 O13 Val(2S) 1.700642582 - -0.918211191
243 O13 Ryd(4S) 0.001691405 - 1.404937781
244 O13 Ryd(3S) 0.000158739 - 1.267617807
245 O13 Ryd(5S) 0.000000224 - 49.530927129
246 O13 Val(2p) 1.765785832 - -0.291832163
247 O13 Ryd(3p) 0.002849312 - 0.723098170
248 O13 Ryd(4p) 0.000078765 - 1.028365309
249 O13 Ryd(5p) 0.000014838 - 5.105417556
250 O13 Val(2p) 1.519273298 - -0.306459627
251 O13 Ryd(3p) 0.000791301 - 0.611876900
252 O13 Ryd(4p) 0.000118949 - 1.109324992
253 O13 Ryd(5p) 0.000055865 - 5.271332791
254 O13 Val(2p) 1.569673345 - -0.293943717
255 O13 Ryd(3p) 0.001127828 - 0.625765077
256 O13 Ryd(4p) 0.000108119 - 1.007967020
257 O13 Ryd(5p) 0.000033910 - 5.126472122
258 O13 Ryd(3d) 0.004062858 - 1.743959568
259 O13 Ryd(4d) 0.000046051 - 6.889122850
260 O13 Ryd(3d) 0.002813963 - 1.659695308
261 O13 Ryd(4d) 0.000025015 - 6.826312495
262 O13 Ryd(3d) 0.006092571 - 1.932025900
263 O13 Ryd(4d) 0.000036586 - 6.965380827
264 O13 Ryd(3d) 0.004518018 - 1.663741281
265 O13 Ryd(4d) 0.000042219 - 6.862712800
266 O13 Ryd(3d) 0.003982008 - 1.619331126
267 O13 Ryd(4d) 0.000023496 - 6.850765985
268 N14 Cor(1S) 1.999426959 - -14.422664910
269 N14 Val(2S) 1.087549437 - -0.544147937
270 N14 Ryd(4S) 0.004608637 - 1.221692383
271 N14 Ryd(3S) 0.000536753 - 0.824917258
272 N14 Ryd(5S) 0.000010677 - 35.265138825
273 N14 Val(2p) 1.127613539 - -0.313728469
274 N14 Ryd(4p) 0.011325549 - 0.947127669
275 N14 Ryd(3p) 0.000769641 - 0.643577251
276 N14 Ryd(5p) 0.000050149 - 4.224092802
277 N14 Val(2p) 1.125344151 - -0.310179035
278 N14 Ryd(4p) 0.012478665 - 1.000063109
279 N14 Ryd(3p) 0.000970679 - 0.647643447
280 N14 Ryd(5p) 0.000052369 - 4.305679544
281 N14 Val(2p) 1.108840995 - -0.318790511
282 N14 Ryd(4p) 0.006738412 - 0.780929494
283 N14 Ryd(3p) 0.000373453 - 0.570091346
284 N14 Ryd(5p) 0.000048261 - 3.958398758
285 N14 Ryd(3d) 0.003730593 - 2.171910215
286 N14 Ryd(4d) 0.000064904 - 4.774402348
287 N14 Ryd(3d) 0.002068409 - 2.093705692
288 N14 Ryd(4d) 0.000098571 - 4.637441613
289 N14 Ryd(3d) 0.002574968 - 2.069231546
290 N14 Ryd(4d) 0.000062106 - 4.610511758
291 N14 Ryd(3d) 0.002688838 - 2.282397061
292 N14 Ryd(4d) 0.000187633 - 4.841347506
293 N14 Ryd(3d) 0.003799319 - 1.930080077
294 N14 Ryd(4d) 0.000062309 - 4.535891719
295 O15 Cor(1S) 1.999790958 - -18.961359238
296 O15 Val(2S) 1.748257171 - -0.921383816
297 O15 Ryd(3S) 0.001166956 - 1.438499194
298 O15 Ryd(4S) 0.000211451 - 1.938272926
299 O15 Ryd(5S) 0.000000256 - 49.432640331
300 O15 Val(2p) 1.393492526 - -0.288983318
301 O15 Ryd(3p) 0.001604834 - 0.622243176
302 O15 Ryd(4p) 0.000146446 - 0.977146587
303 O15 Ryd(5p) 0.000035090 - 5.192878381
304 O15 Val(2p) 1.813064178 - -0.310299891
305 O15 Ryd(3p) 0.003161535 - 0.726516504
306 O15 Ryd(4p) 0.000208682 - 1.113146735
307 O15 Ryd(5p) 0.000013117 - 5.089362751
308 O15 Val(2p) 1.387639172 - -0.292392742
309 O15 Ryd(3p) 0.001618709 - 0.611363330
310 O15 Ryd(4p) 0.000129929 - 0.932394202
311 O15 Ryd(5p) 0.000029479 - 5.066847305
312 O15 Ryd(3d) 0.002916421 - 1.859236489
313 O15 Ryd(4d) 0.000030787 - 6.874915158
314 O15 Ryd(3d) 0.003819777 - 2.051442114
315 O15 Ryd(4d) 0.000024485 - 6.954992539
316 O15 Ryd(3d) 0.001444169 - 1.768831159
317 O15 Ryd(4d) 0.000021978 - 6.809451776
318 O15 Ryd(3d) 0.002750252 - 1.884757208
319 O15 Ryd(4d) 0.000028363 - 6.874360558
320 O15 Ryd(3d) 0.002554717 - 1.805356966
321 O15 Ryd(4d) 0.000021416 - 6.830511591
322 O16 Cor(1S) 1.999792765 - -18.960902521
323 O16 Val(2S) 1.748558108 - -0.920511810
324 O16 Ryd(3S) 0.001305168 - 1.340249577
325 O16 Ryd(4S) 0.000186214 - 1.932617438
326 O16 Ryd(5S) 0.000000212 - 49.409994658
327 O16 Val(2p) 1.754416193 - -0.308018509
328 O16 Ryd(3p) 0.002865499 - 0.688795071
329 O16 Ryd(4p) 0.000166955 - 1.071118504
330 O16 Ryd(5p) 0.000010594 - 5.021515075
331 O16 Val(2p) 1.381505143 - -0.286270261
332 O16 Ryd(3p) 0.001616609 - 0.625389728
333 O16 Ryd(4p) 0.000127918 - 0.880700381
334 O16 Ryd(5p) 0.000048374 - 5.241304913
335 O16 Val(2p) 1.466805324 - -0.296265376
336 O16 Ryd(3p) 0.001808506 - 0.599214842
337 O16 Ryd(4p) 0.000172163 - 0.944433836
338 O16 Ryd(5p) 0.000020742 - 5.015869353
339 O16 Ryd(3d) 0.003306020 - 1.898747521
340 O16 Ryd(4d) 0.000036250 - 6.895418923
341 O16 Ryd(3d) 0.000895352 - 1.716750563
342 O16 Ryd(4d) 0.000015862 - 6.751554323
343 O16 Ryd(3d) 0.003880485 - 2.017812212
344 O16 Ryd(4d) 0.000025723 - 6.942758999
345 O16 Ryd(3d) 0.003009439 - 1.959885821
346 O16 Ryd(4d) 0.000026905 - 6.906059140
347 O16 Ryd(3d) 0.002016726 - 1.795786599
348 O16 Ryd(4d) 0.000016079 - 6.804008642
349 H17 Val(1S) 0.756917512 - 0.025937155
350 H17 Ryd(2S) 0.000856555 - 1.234110384
351 H17 Ryd(3S) 0.000162566 - 1.700635606
352 H17 Ryd(2p) 0.000055248 - 2.601254626
353 H17 Ryd(2p) 0.000410475 - 2.890179601
354 H17 Ryd(2p) 0.000178735 - 1.939961991

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.42%)p1.90(65.44%)d0.00(0.14%) 0.972855825 - -0.102067329
2 BD(1)C2(C1) 2s(38.23%)p1.61(61.68%)d0.00(0.08%) 1.020234225 - -0.126578944
3 BD(2)C1(C2) 1s(0.02%)p99.99(99.93%)d2.73(0.05%) 0.959394855 - -0.147989074
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.050385657 - -0.166646583
5 BD(1)C1(C6) 1s(36.20%)p1.76(63.69%)d0.00(0.11%) 1.006986852 - -0.107112617
6 BD(1)C6(C1) 6s(35.26%)p1.83(64.62%)d0.00(0.11%) 0.983288717 - -0.097470964
7 BD(1)C1(H17) 1s(29.21%)p2.42(70.75%)d0.00(0.04%) 1.230565325 - -0.180297181
8 BD(1)H17(C1) 17s(99.95%)p0.00(0.05%) 0.757283495 - 0.028388709
9 BD(1)C2(C3) 2s(38.25%)p1.61(61.68%)d0.00(0.07%) 0.997020872 - -0.116179427
10 BD(1)C3(C2) 3s(35.15%)p1.84(64.74%)d0.00(0.11%) 1.001623205 - -0.117372182
11 BD(1)C2(N14) 2s(23.35%)p3.28(76.55%)d0.00(0.10%) 0.804493379 - -0.146263010
12 BD(1)N14(C2) 14s(35.51%)p1.81(64.43%)d0.00(0.06%) 1.286116124 - -0.437372704
13 BD(1)C3(C4) 3s(35.22%)p1.84(64.69%)d0.00(0.09%) 1.026421914 - -0.118985826
14 BD(1)C4(C3) 4s(34.86%)p1.87(65.03%)d0.00(0.12%) 0.959422251 - -0.092499832
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.010691281 - -0.151029596
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.960114343 - -0.145221159
17 BD(1)C3(C10) 3s(29.47%)p2.39(70.46%)d0.00(0.08%) 1.069287382 - -0.178187417
18 BD(1)C10(C3) 10s(37.61%)p1.66(62.34%)d0.00(0.05%) 0.972651101 - -0.144834867
19 BD(1)C4(C5) 4s(36.14%)p1.76(63.76%)d0.00(0.10%) 1.002415717 - -0.103591271
20 BD(1)C5(C4) 5s(35.51%)p1.81(64.38%)d0.00(0.11%) 0.991090077 - -0.097474775
21 BD(1)C4(H9) 4s(28.86%)p2.46(71.09%)d0.00(0.05%) 1.222619945 - -0.172040986
22 BD(1)H9(C4) 9s(99.96%)p0.00(0.04%) 0.767725016 - 0.029778339
23 BD(1)C5(C6) 5s(35.67%)p1.80(64.22%)d0.00(0.11%) 0.996760921 - -0.100694852
24 BD(1)C6(C5) 6s(35.79%)p1.79(64.10%)d0.00(0.11%) 0.998696062 - -0.101502447
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.966269292 - -0.146305858
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.975915753 - -0.147591453
27 BD(1)C5(H8) 5s(28.70%)p2.48(71.26%)d0.00(0.04%) 1.209748485 - -0.168859983
28 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.782474808 - 0.021040183
29 BD(1)C6(H7) 6s(28.82%)p2.47(71.14%)d0.00(0.04%) 1.210765768 - -0.170298727
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.781654987 - 0.020672462
31 BD(1)C10(O11) 10s(27.78%)p2.60(72.11%)d0.00(0.11%) 0.707117815 - -0.105113683
32 BD(1)O11(C10) 11s(33.59%)p1.97(66.10%)d0.01(0.31%) 1.388038044 - -0.538128073
33 BD(1)C10(O13) 10s(33.58%)p1.98(66.32%)d0.00(0.10%) 0.711747770 - -0.008976441
34 BD(1)O13(C10) 13s(40.42%)p1.46(59.07%)d0.01(0.51%) 1.308161351 - -0.514430940
35 BD(2)C10(O13) 10s(0.88%)p99.99(98.96%)d0.18(0.15%) 0.758422107 - -0.149626542
36 BD(2)O13(C10) 13s(0.84%)p99.99(98.74%)d0.49(0.41%) 1.446752367 - -0.282674840
37 BD(1)O11(H12) 11s(21.31%)p3.68(78.35%)d0.02(0.34%) 1.494737432 - -0.491104377
38 BD(1)H12(O11) 12s(99.96%)p0.00(0.04%) 0.500775006 - 0.080493201
39 BD(1)N14(O15) 14s(31.94%)p2.13(67.97%)d0.00(0.09%) 1.010115035 - -0.351232926
40 BD(1)O15(N14) 15s(24.29%)p3.10(75.29%)d0.02(0.42%) 1.054206625 - -0.361566232
41 BD(2)N14(O15) 14s(0.29%)p99.99(99.50%)d0.74(0.21%) 1.155258164 - -0.332545681
42 BD(2)O15(N14) 15s(0.58%)p99.99(99.11%)d0.53(0.31%) 1.428965582 - -0.300391178
43 BD(1)N14(O16) 14s(32.07%)p2.12(67.84%)d0.00(0.10%) 1.007982192 - -0.350557476
44 BD(1)O16(N14) 16s(24.51%)p3.06(75.08%)d0.02(0.41%) 1.050456993 - -0.361761276
45 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999032151 - -10.072085313
46 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998683010 - -10.126301155
47 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998774952 - -10.091109094
48 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999077912 - -10.070456734
49 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999151869 - -10.070269524
50 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999157528 - -10.071281562
51 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999325985 - -10.217837028
52 CR(1)O11 s(100.00%)p0.00(0.00%) 1.999738164 - -18.979581564
53 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999730114 - -18.866181375
54 CR(1)N14 s(100.00%) 1.999427356 - -14.422361785
55 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999789835 - -18.962377528
56 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999791540 - -18.961928099
57 LP(1)O11 s(44.89%)p1.22(54.97%)d0.00(0.14%) 1.977377677 - -0.650953640
58 LP(2)O11 s(0.13%)p99.99(99.64%)d1.86(0.24%) 1.819717725 - -0.361194117
59 LP(1)O13 s(58.71%)p0.70(41.19%)d0.00(0.10%) 1.979357110 - -0.722207992
60 LP(2)O13 s(0.02%)p99.99(99.65%)d19.29(0.34%) 1.844095522 - -0.290445655
61 LP(1)O15 s(74.99%)p0.33(24.98%)d0.00(0.03%) 1.980508574 - -0.824460396
62 LP(2)O15 s(0.15%)p99.99(99.65%)d1.33(0.20%) 1.894094495 - -0.316639956
63 LP(1)O16 s(75.08%)p0.33(24.88%)d0.00(0.03%) 1.981255076 - -0.824265662
64 LP(2)O16 s(0.06%)p99.99(99.74%)d3.08(0.19%) 1.897985798 - -0.315200785
65 LP(3)O16 s(0.35%)p99.99(99.37%)d0.79(0.28%) 1.436956181 - -0.300960374
66 RY*(1)C1 s(0.64%)p99.99(90.05%)d14.52(9.31%) 0.006486493 - 1.290603406
67 RY*(2)C1 s(0.02%)p99.99(96.80%)d99.99(3.17%) 0.002882621 - 1.017069876
68 RY*(3)C1 s(0.93%)p83.40(77.95%)d22.60(21.12%) 0.001134736 - 0.554054704
69 RY*(4)C1 s(52.78%)p0.07(3.96%)d0.82(43.26%) 0.000969171 - 1.860390078
70 RY*(5)C1 s(2.24%)p26.20(58.65%)d17.48(39.11%) 0.000549998 - 1.851887218
71 RY*(6)C1 s(2.04%)p1.27(2.59%)d46.87(95.38%) 0.000421855 - 2.352856687
72 RY*(7)C1 s(12.73%)p3.33(42.35%)d3.53(44.92%) 0.000345936 - 1.763078282
73 RY*(8)C1 s(16.23%)p2.92(47.36%)d2.24(36.41%) 0.000197807 - 1.775383481
74 RY*(9)C1 s(4.23%)p5.49(23.26%)d17.13(72.51%) 0.000158855 - 2.047214700
75 RY*(10)C1 s(28.80%)p1.71(49.36%)d0.76(21.84%) 0.000084914 - 2.314515349
76 RY*(11)C1 s(10.81%)p4.16(45.02%)d4.08(44.17%) 0.000086712 - 1.869918764
77 RY*(12)C1 s(41.13%)p0.62(25.44%)d0.81(33.43%) 0.000058029 - 1.134121033
78 RY*(13)C1 s(3.37%)p15.96(53.85%)d12.68(42.78%) 0.000039492 - 1.870047274
79 RY*(14)C1 s(1.40%)p16.35(22.92%)d54.01(75.68%) 0.000025815 - 1.872451691
80 RY*(15)C1 s(6.02%)p6.06(36.49%)d9.55(57.49%) 0.000008902 - 2.271482231
81 RY*(16)C1 s(14.92%)p0.97(14.43%)d4.74(70.66%) 0.000014254 - 3.529602172
82 RY*(17)C1 s(0.39%)p47.46(18.42%)d99.99(81.19%) 0.000003074 - 1.658322366
83 RY*(18)C1 s(10.03%)p7.82(78.38%)d1.16(11.59%) 0.000011594 - 2.764539138
84 RY*(19)C1 s(89.50%)p0.08(7.07%)d0.04(3.42%) 0.000001810 - 19.137097535
85 RY*(20)C1 s(0.02%)p99.99(9.02%)d99.99(90.96%) 0.000000413 - 2.992272596
86 RY*(21)C1 s(0.45%)p99.99(96.09%)d7.61(3.46%) 0.000002836 - 2.653272176
87 RY*(22)C1 s(1.45%)p0.52(0.75%)d67.66(97.80%) 0.000002757 - 3.574499501
88 RY*(1)C2 s(0.29%)p99.99(95.11%)d15.93(4.60%) 0.007701138 - 1.099342220
89 RY*(2)C2 s(0.25%)p99.99(95.73%)d16.20(4.02%) 0.006795535 - 1.222237540
90 RY*(3)C2 s(20.31%)p2.80(56.88%)d1.12(22.81%) 0.001453912 - 1.205627151
91 RY*(4)C2 s(24.30%)p0.80(19.41%)d2.32(56.29%) 0.001231836 - 1.288478168
92 RY*(5)C2 s(1.85%)p13.78(25.43%)d39.41(72.73%) 0.000970538 - 2.163828882
93 RY*(6)C2 s(7.30%)p0.80(5.87%)d11.90(86.84%) 0.000804483 - 2.172784096
94 RY*(7)C2 s(3.11%)p2.56(7.98%)d28.56(88.91%) 0.000620548 - 2.221237328
95 RY*(8)C2 s(21.34%)p0.76(16.30%)d2.92(62.36%) 0.000516284 - 2.230426076
96 RY*(9)C2 s(16.31%)p2.35(38.41%)d2.78(45.28%) 0.000481806 - 1.978384662
97 RY*(10)C2 s(1.16%)p35.57(41.38%)d49.39(57.46%) 0.000394030 - 2.028540108
98 RY*(11)C2 s(31.41%)p1.22(38.28%)d0.97(30.31%) 0.000182923 - 2.640788016
99 RY*(12)C2 s(7.18%)p4.84(34.77%)d8.09(58.05%) 0.000138396 - 2.214713587
100 RY*(13)C2 s(4.11%)p15.73(64.66%)d7.60(31.23%) 0.000123629 - 1.738083884
101 RY*(14)C2 s(30.02%)p1.36(40.69%)d0.98(29.29%) 0.000081426 - 2.003311447
102 RY*(15)C2 s(7.97%)p6.98(55.64%)d4.57(36.39%) 0.000048297 - 2.148568068
103 RY*(16)C2 s(2.23%)p27.22(60.58%)d16.71(37.19%) 0.000052186 - 2.547831217
104 RY*(17)C2 s(2.23%)p9.03(20.17%)d34.73(77.60%) 0.000050134 - 1.974825942
105 RY*(18)C2 s(15.20%)p4.19(63.66%)d1.39(21.14%) 0.000014373 - 2.522751799
106 RY*(19)C2 s(0.20%)p99.99(98.24%)d7.60(1.56%) 0.000005349 - 2.759838859
107 RY*(20)C2 s(0.28%)p58.20(16.39%)d99.99(83.33%) 0.000007995 - 2.799216974
108 RY*(21)C2 s(97.40%)p0.02(1.52%)d0.01(1.09%) 0.000004903 - 19.208266211
109 RY*(22)C2 s(5.72%)p0.53(3.02%)d15.95(91.26%) 0.000007760 - 2.996203651
110 RY*(1)C3 s(0.14%)p99.99(95.42%)d31.44(4.44%) 0.008319996 - 1.424188822
111 RY*(2)C3 s(1.54%)p59.62(91.62%)d4.45(6.84%) 0.005735258 - 1.046978166
112 RY*(3)C3 s(7.23%)p10.89(78.71%)d1.94(14.06%) 0.001776520 - 1.014972342
113 RY*(4)C3 s(41.66%)p0.15(6.27%)d1.25(52.07%) 0.001361612 - 1.247048607
114 RY*(5)C3 s(2.43%)p7.07(17.16%)d33.15(80.42%) 0.000930331 - 2.123964910
115 RY*(6)C3 s(13.54%)p0.77(10.43%)d5.62(76.03%) 0.000828985 - 2.139840802
116 RY*(7)C3 s(22.05%)p0.49(10.75%)d3.05(67.21%) 0.000646645 - 2.032400661
117 RY*(8)C3 s(1.75%)p37.24(65.05%)d19.01(33.20%) 0.000465229 - 1.731497886
118 RY*(9)C3 s(19.37%)p0.46(8.84%)d3.71(71.79%) 0.000392762 - 2.336065279
119 RY*(10)C3 s(0.35%)p94.04(32.87%)d99.99(66.78%) 0.000228768 - 2.425601217
120 RY*(11)C3 s(0.87%)p63.52(55.47%)d49.99(43.65%) 0.000170270 - 2.370122696
121 RY*(12)C3 s(35.61%)p0.80(28.37%)d1.01(36.02%) 0.000127065 - 3.110694670
122 RY*(13)C3 s(1.54%)p27.60(42.40%)d36.50(56.07%) 0.000109356 - 2.651023504
123 RY*(14)C3 s(3.42%)p14.41(49.33%)d13.80(47.24%) 0.000087170 - 2.386038221
124 RY*(15)C3 s(3.71%)p18.17(67.45%)d7.77(28.84%) 0.000048965 - 1.735613404
125 RY*(16)C3 s(2.30%)p16.72(38.45%)d25.77(59.25%) 0.000043783 - 3.300664124
126 RY*(17)C3 s(21.15%)p2.39(50.51%)d1.34(28.34%) 0.000052122 - 1.946151301
127 RY*(18)C3 s(90.26%)p0.06(5.53%)d0.05(4.21%) 0.000003887 - 18.819188641
128 RY*(19)C3 s(0.46%)p99.99(96.43%)d6.72(3.11%) 0.000005612 - 2.523807943
129 RY*(20)C3 s(0.48%)p46.95(22.76%)d99.99(76.76%) 0.000012393 - 2.663348410
130 RY*(21)C3 s(27.37%)p0.94(25.84%)d1.71(46.79%) 0.000010077 - 2.092645790
131 RY*(22)C3 s(2.94%)p0.16(0.48%)d32.86(96.59%) 0.000003150 - 3.370929259
132 RY*(1)C4 s(0.78%)p99.99(89.94%)d11.91(9.28%) 0.006513354 - 1.344110579
133 RY*(2)C4 s(0.32%)p99.99(97.33%)d7.27(2.35%) 0.002156253 - 1.060157233
134 RY*(3)C4 s(22.29%)p1.78(39.62%)d1.71(38.09%) 0.000881263 - 1.430096945
135 RY*(4)C4 s(24.75%)p1.69(41.77%)d1.35(33.49%) 0.000828532 - 1.278237316
136 RY*(5)C4 s(6.74%)p5.45(36.73%)d8.39(56.53%) 0.000631666 - 2.182987341
137 RY*(6)C4 s(0.68%)p5.38(3.68%)d99.99(95.63%) 0.000397038 - 2.504406733
138 RY*(7)C4 s(24.47%)p0.79(19.23%)d2.30(56.30%) 0.000398554 - 1.336788907
139 RY*(8)C4 s(5.91%)p7.25(42.82%)d8.68(51.27%) 0.000174864 - 2.284728797
140 RY*(9)C4 s(6.56%)p12.43(81.48%)d1.82(11.96%) 0.000138482 - 1.270709063
141 RY*(10)C4 s(37.83%)p0.41(15.33%)d1.24(46.84%) 0.000121730 - 1.073485266
142 RY*(11)C4 s(26.13%)p0.26(6.83%)d2.57(67.04%) 0.000078849 - 1.616515583
143 RY*(12)C4 s(5.20%)p11.70(60.81%)d6.54(34.00%) 0.000054156 - 3.383621979
144 RY*(13)C4 s(10.90%)p3.76(41.02%)d4.41(48.08%) 0.000032067 - 1.955724188
145 RY*(14)C4 s(8.94%)p6.29(56.18%)d3.90(34.89%) 0.000022234 - 2.610625478
146 RY*(15)C4 s(4.44%)p10.67(47.36%)d10.86(48.20%) 0.000029712 - 2.089163121
147 RY*(16)C4 s(6.27%)p8.43(52.87%)d6.52(40.86%) 0.000006377 - 1.461273303
148 RY*(17)C4 s(88.21%)p0.11(9.75%)d0.02(2.04%) 0.000002625 - 19.087960370
149 RY*(18)C4 s(0.05%)p57.95(2.76%)d99.99(97.19%) 0.000000586 - 3.185573684
150 RY*(19)C4 s(4.37%)p9.92(43.33%)d11.97(52.30%) 0.000009471 - 2.346326284
151 RY*(20)C4 s(14.83%)p0.79(11.67%)d4.96(73.50%) 0.000008374 - 2.808734340
152 RY*(21)C4 s(0.05%)p99.99(98.47%)d31.14(1.49%) 0.000001652 - 2.423358550
153 RY*(22)C4 s(0.44%)p2.64(1.17%)d99.99(98.38%) 0.000002449 - 3.490138460
154 RY*(1)C5 s(0.53%)p99.99(89.73%)d18.44(9.74%) 0.006039385 - 1.248221799
155 RY*(2)C5 s(0.07%)p99.99(99.56%)d5.16(0.37%) 0.002199761 - 1.306233844
156 RY*(3)C5 s(46.54%)p0.18(8.27%)d0.97(45.19%) 0.000882231 - 1.801646804
157 RY*(4)C5 s(0.76%)p94.96(72.49%)d35.04(26.75%) 0.000673542 - 0.535302697
158 RY*(5)C5 s(2.37%)p18.66(44.20%)d22.56(53.43%) 0.000631945 - 1.565944184
159 RY*(6)C5 s(0.75%)p2.74(2.04%)d99.99(97.21%) 0.000352549 - 2.740919299
160 RY*(7)C5 s(45.25%)p0.36(16.21%)d0.85(38.54%) 0.000170105 - 2.546917995
161 RY*(8)C5 s(42.88%)p0.14(5.84%)d1.20(51.27%) 0.000118966 - 1.269692365
162 RY*(9)C5 s(0.73%)p73.89(53.77%)d62.53(45.50%) 0.000050986 - 2.951916764
163 RY*(10)C5 s(10.94%)p2.96(32.42%)d5.18(56.64%) 0.000057000 - 2.083643920
164 RY*(11)C5 s(7.86%)p5.35(42.09%)d6.37(50.05%) 0.000029999 - 1.610191954
165 RY*(12)C5 s(1.97%)p18.65(36.78%)d31.06(61.25%) 0.000014396 - 2.035056138
166 RY*(13)C5 s(96.06%)p0.02(1.52%)d0.03(2.41%) 0.000003833 - 20.097202535
167 RY*(14)C5 s(30.53%)p0.11(3.38%)d2.16(66.09%) 0.000009272 - 2.827633409
168 RY*(15)C5 s(1.42%)p25.91(36.81%)d43.48(61.77%) 0.000013421 - 1.580012891
169 RY*(16)C5 s(9.59%)p8.28(79.36%)d1.15(11.05%) 0.000011324 - 3.025947177
170 RY*(17)C5 s(0.56%)p99.99(71.14%)d50.42(28.29%) 0.000012281 - 1.172142730
171 RY*(18)C5 s(0.06%)p99.99(7.82%)d99.99(92.12%) 0.000001104 - 2.142308616
172 RY*(19)C5 s(0.10%)p99.99(82.93%)d99.99(16.97%) 0.000001588 - 0.452309976
173 RY*(20)C5 s(0.05%)p99.99(8.99%)d99.99(90.96%) 0.000000464 - 2.499291720
174 RY*(21)C5 s(0.04%)p99.99(98.01%)d46.95(1.95%) 0.000000865 - 2.751010292
175 RY*(22)C5 s(1.06%)p6.43(6.80%)d87.05(92.14%) 0.000000571 - 3.309042503
176 RY*(1)C6 s(0.56%)p99.99(88.39%)d19.78(11.05%) 0.006075990 - 1.268702091
177 RY*(2)C6 s(0.49%)p99.99(99.11%)d0.84(0.41%) 0.002157230 - 1.308689377
178 RY*(3)C6 s(35.08%)p0.72(25.10%)d1.14(39.82%) 0.000796758 - 1.561429008
179 RY*(4)C6 s(8.48%)p7.29(61.90%)d3.49(29.62%) 0.000707332 - 0.754736203
180 RY*(5)C6 s(6.85%)p6.26(42.94%)d7.32(50.21%) 0.000618096 - 1.664792475
181 RY*(6)C6 s(0.38%)p2.87(1.08%)d99.99(98.54%) 0.000355566 - 2.708303194
182 RY*(7)C6 s(42.28%)p0.46(19.56%)d0.90(38.16%) 0.000176430 - 2.526386254
183 RY*(8)C6 s(52.79%)p0.05(2.45%)d0.85(44.76%) 0.000136416 - 1.815010601
184 RY*(9)C6 s(8.69%)p1.96(17.04%)d8.54(74.27%) 0.000088216 - 1.552177525
185 RY*(10)C6 s(1.35%)p25.95(34.93%)d47.34(63.72%) 0.000066951 - 1.271664545
186 RY*(11)C6 s(2.50%)p26.09(65.22%)d12.91(32.28%) 0.000051167 - 2.755041920
187 RY*(12)C6 s(2.97%)p13.82(41.10%)d18.81(55.92%) 0.000018647 - 2.274579869
188 RY*(13)C6 s(92.85%)p0.03(2.73%)d0.05(4.42%) 0.000002997 - 19.637069934
189 RY*(14)C6 s(2.47%)p15.38(38.00%)d24.08(59.52%) 0.000009198 - 2.528063592
190 RY*(15)C6 s(10.26%)p4.32(44.31%)d4.43(45.43%) 0.000004297 - 1.135140271
191 RY*(16)C6 s(11.28%)p7.72(87.10%)d0.14(1.62%) 0.000010306 - 3.103723707
192 RY*(17)C6 s(20.11%)p1.41(28.42%)d2.56(51.47%) 0.000012755 - 2.536507248
193 RY*(18)C6 s(0.08%)p69.58(5.53%)d99.99(94.39%) 0.000003529 - 1.490247291
194 RY*(19)C6 s(0.14%)p99.99(94.12%)d41.82(5.74%) 0.000000206 - 2.714338507
195 RY*(20)C6 s(0.26%)p24.00(6.18%)d99.99(93.57%) 0.000000205 - 3.180993558
196 RY*(21)C6 s(0.19%)p99.99(91.22%)d44.38(8.58%) 0.000002266 - 0.391881927
197 RY*(22)C6 s(0.07%)p51.58(3.74%)d99.99(96.18%) 0.000002833 - 3.367149103
198 RY*(1)H7 s(97.38%)p0.03(2.62%) 0.000411683 - 1.149682289
199 RY*(2)H7 s(0.27%)p99.99(99.73%) 0.000196301 - 1.888449766
200 RY*(3)H7 s(93.34%)p0.07(6.66%) 0.000168883 - 2.129271265
201 RY*(4)H7 s(0.30%)p99.99(99.70%) 0.000047505 - 2.529263978
202 RY*(5)H7 s(8.75%)p10.43(91.25%) 0.000035552 - 2.600951698
203 RY*(1)H8 s(97.58%)p0.02(2.42%) 0.000433903 - 1.156900919
204 RY*(2)H8 s(0.27%)p99.99(99.73%) 0.000199223 - 1.889075223
205 RY*(3)H8 s(92.89%)p0.08(7.11%) 0.000167635 - 2.123275658
206 RY*(4)H8 s(4.76%)p19.99(95.24%) 0.000042837 - 2.561876891
207 RY*(5)H8 s(4.54%)p21.01(95.46%) 0.000043546 - 2.561974674
208 RY*(1)H9 s(98.88%)p0.01(1.12%) 0.000583903 - 1.258154462
209 RY*(2)H9 s(13.06%)p6.66(86.94%) 0.000215403 - 1.942928780
210 RY*(3)H9 s(76.57%)p0.31(23.43%) 0.000164997 - 2.012256022
211 RY*(4)H9 s(10.80%)p8.26(89.20%) 0.000039054 - 2.609893082
212 RY*(5)H9 s(0.74%)p99.99(99.26%) 0.000046125 - 2.561502692
213 RY*(1)C10 s(4.87%)p19.47(94.78%)d0.07(0.35%) 0.017576639 - 1.177711745
214 RY*(2)C10 s(7.02%)p9.49(66.64%)d3.75(26.34%) 0.006613149 - 1.624186337
215 RY*(3)C10 s(15.29%)p4.11(62.82%)d1.43(21.89%) 0.002883963 - 1.312568401
216 RY*(4)C10 s(0.84%)p10.04(8.44%)d99.99(90.72%) 0.002189150 - 2.567835386
217 RY*(5)C10 s(29.55%)p1.58(46.76%)d0.80(23.69%) 0.001986405 - 1.476474451
218 RY*(6)C10 s(0.97%)p22.02(21.37%)d80.03(77.66%) 0.001088198 - 2.316609501
219 RY*(7)C10 s(40.37%)p1.11(44.77%)d0.37(14.86%) 0.000723371 - 1.477020415
220 RY*(8)C10 s(3.05%)p8.61(26.25%)d23.20(70.70%) 0.000330290 - 2.345095142
221 RY*(9)C10 s(31.16%)p0.84(26.26%)d1.37(42.58%) 0.000275064 - 1.676939314
222 RY*(10)C10 s(5.99%)p11.84(70.97%)d3.84(23.04%) 0.000207342 - 1.023128028
223 RY*(11)C10 s(20.57%)p1.86(38.36%)d2.00(41.07%) 0.000106245 - 5.834531959
224 RY*(12)C10 s(19.39%)p3.55(68.87%)d0.61(11.74%) 0.000077578 - 1.405566763
225 RY*(13)C10 s(17.43%)p3.08(53.74%)d1.65(28.83%) 0.000041188 - 5.427733673
226 RY*(14)C10 s(5.47%)p0.87(4.74%)d16.43(89.80%) 0.000004527 - 3.101171617
227 RY*(15)C10 s(45.44%)p0.06(2.77%)d1.14(51.79%) 0.000007616 - 11.186535708
228 RY*(16)C10 s(0.67%)p2.90(1.95%)d99.99(97.38%) 0.000003982 - 3.228300280
229 RY*(17)C10 s(19.41%)p1.90(36.96%)d2.25(43.63%) 0.000011643 - 2.094069501
230 RY*(18)C10 s(23.39%)p1.51(35.22%)d1.77(41.39%) 0.000013539 - 5.112693720
231 RY*(19)C10 s(0.69%)p99.99(89.97%)d13.47(9.34%) 0.000012938 - 2.450579420
232 RY*(20)C10 s(0.43%)p6.43(2.74%)d99.99(96.83%) 0.000005075 - 2.911722621
233 RY*(21)C10 s(0.78%)p99.99(92.84%)d8.20(6.38%) 0.000006398 - 2.286498104
234 RY*(22)C10 s(7.37%)p0.42(3.07%)d12.14(89.56%) 0.000003133 - 3.470391425
235 RY*(1)O11 s(9.89%)p8.46(83.64%)d0.65(6.47%) 0.002095823 - 0.894243233
236 RY*(2)O11 s(2.33%)p37.86(88.22%)d4.06(9.45%) 0.001073232 - 0.731925199
237 RY*(3)O11 s(10.32%)p5.94(61.29%)d2.75(28.39%) 0.000848168 - 1.079614969
238 RY*(4)O11 s(4.30%)p12.13(52.17%)d10.12(43.53%) 0.000335137 - 1.071376726
239 RY*(5)O11 s(20.03%)p1.08(21.69%)d2.91(58.27%) 0.000213700 - 1.985429549
240 RY*(6)O11 s(11.63%)p2.46(28.63%)d5.14(59.74%) 0.000132406 - 1.838021776
241 RY*(7)O11 s(6.71%)p5.82(39.03%)d8.09(54.27%) 0.000088726 - 1.485584019
242 RY*(8)O11 s(2.86%)p15.99(45.81%)d17.92(51.32%) 0.000063300 - 1.428748797
243 RY*(9)O11 s(3.72%)p15.07(56.00%)d10.84(40.28%) 0.000031832 - 1.865414634
244 RY*(10)O11 s(8.86%)p6.85(60.70%)d3.43(30.44%) 0.000031495 - 2.106204228
245 RY*(11)O11 s(1.96%)p6.09(11.96%)d43.83(86.07%) 0.000005218 - 1.521747481
246 RY*(12)O11 s(39.25%)p1.03(40.37%)d0.52(20.38%) 0.000013642 - 1.693721724
247 RY*(13)O11 s(99.84%)p0.00(0.04%)d0.00(0.12%) 0.000000024 - 49.374855777
248 RY*(14)O11 s(0.15%)p17.44(2.67%)d99.99(97.17%) 0.000000517 - 6.482001913
249 RY*(15)O11 s(72.52%)p0.10(7.27%)d0.28(20.22%) 0.000006990 - 1.999723932
250 RY*(16)O11 s(0.48%)p4.62(2.22%)d99.99(97.30%) 0.000000718 - 6.501402332
251 RY*(17)O11 s(0.27%)p99.99(96.67%)d11.43(3.06%) 0.000002792 - 4.966621489
252 RY*(18)O11 s(0.03%)p86.15(2.85%)d99.99(97.12%) 0.000000370 - 6.541248920
253 RY*(19)O11 s(1.99%)p47.68(94.89%)d1.57(3.12%) 0.000001786 - 5.259212071
254 RY*(20)O11 s(0.49%)p13.36(6.51%)d99.99(93.00%) 0.000001903 - 6.178948254
255 RY*(21)O11 s(2.30%)p39.41(90.80%)d2.99(6.89%) 0.000002385 - 4.718466532
256 RY*(22)O11 s(0.15%)p51.57(7.51%)d99.99(92.35%) 0.000002748 - 6.269627164
257 RY*(1)H12 s(90.17%)p0.11(9.83%) 0.001316711 - 1.532198845
258 RY*(2)H12 s(0.04%)p99.99(99.96%) 0.000682514 - 1.882596350
259 RY*(3)H12 s(78.12%)p0.28(21.88%) 0.000498110 - 1.531580988
260 RY*(4)H12 s(24.49%)p3.08(75.51%) 0.000270073 - 2.117370479
261 RY*(5)H12 s(7.22%)p12.86(92.78%) 0.000013320 - 2.584493019
262 RY*(1)O13 s(16.97%)p4.69(79.57%)d0.20(3.46%) 0.003605788 - 1.036284471
263 RY*(2)O13 s(11.20%)p6.92(77.55%)d1.00(11.25%) 0.000697680 - 0.997757640
264 RY*(3)O13 s(65.56%)p0.43(27.93%)d0.10(6.51%) 0.000427093 - 1.311954382
265 RY*(4)O13 s(13.46%)p2.88(38.74%)d3.55(47.79%) 0.000246799 - 1.323679246
266 RY*(5)O13 s(2.51%)p11.60(29.14%)d27.20(68.35%) 0.000201153 - 2.070871269
267 RY*(6)O13 s(9.87%)p6.21(61.30%)d2.92(28.83%) 0.000159617 - 1.049006829
268 RY*(7)O13 s(10.58%)p2.98(31.49%)d5.47(57.92%) 0.000126847 - 1.808047454
269 RY*(8)O13 s(0.70%)p99.99(72.31%)d38.83(26.99%) 0.000081510 - 2.042817890
270 RY*(9)O13 s(4.99%)p7.32(36.55%)d11.72(58.47%) 0.000060845 - 1.962942339
271 RY*(10)O13 s(8.16%)p9.51(77.60%)d1.75(14.24%) 0.000028745 - 1.439058184
272 RY*(11)O13 s(7.35%)p6.79(49.91%)d5.82(42.74%) 0.000027151 - 1.724648055
273 RY*(12)O13 s(0.05%)p99.99(99.34%)d11.35(0.60%) 0.000000412 - 4.956789016
274 RY*(13)O13 s(99.86%)p0.00(0.09%)d0.00(0.06%) 0.000000030 - 49.453147705
275 RY*(14)O13 s(0.65%)p2.05(1.34%)d99.99(98.00%) 0.000000917 - 6.510044986
276 RY*(15)O13 s(2.94%)p25.45(74.72%)d7.61(22.34%) 0.000003609 - 4.037604125
277 RY*(16)O13 s(0.38%)p2.77(1.04%)d99.99(98.58%) 0.000000783 - 6.505666348
278 RY*(17)O13 s(0.12%)p99.99(91.53%)d68.09(8.34%) 0.000001368 - 4.684030732
279 RY*(18)O13 s(0.15%)p13.69(2.09%)d99.99(97.75%) 0.000000273 - 6.742838952
280 RY*(19)O13 s(43.51%)p0.63(27.49%)d0.67(29.00%) 0.000008805 - 1.595299968
281 RY*(20)O13 s(0.13%)p26.35(3.30%)d99.99(96.58%) 0.000000485 - 6.501544816
282 RY*(21)O13 s(0.35%)p40.06(13.83%)d99.99(85.83%) 0.000002164 - 1.616173798
283 RY*(22)O13 s(0.52%)p8.66(4.48%)d99.99(95.01%) 0.000000649 - 6.456726466
284 RY*(1)N14 s(0.01%)p1.00(97.90%)d0.02(2.09%) 0.015652631 - 1.080040342
285 RY*(2)N14 s(7.49%)p8.37(62.64%)d3.99(29.88%) 0.009719378 - 1.231330708
286 RY*(3)N14 s(2.93%)p0.63(1.85%)d32.47(95.22%) 0.007325189 - 1.797281840
287 RY*(4)N14 s(17.91%)p2.01(36.08%)d2.57(46.00%) 0.003449697 - 1.765902433
288 RY*(5)N14 s(0.36%)p20.49(7.44%)d99.99(92.20%) 0.003206462 - 2.313194187
289 RY*(6)N14 s(0.02%)p99.99(79.43%)d99.99(20.55%) 0.002180769 - 0.866196682
290 RY*(7)N14 s(9.82%)p0.86(8.47%)d8.32(81.71%) 0.000578340 - 1.681729670
291 RY*(8)N14 s(0.83%)p19.98(16.54%)d99.80(82.63%) 0.000483267 - 1.805618321
292 RY*(9)N14 s(70.49%)p0.27(19.37%)d0.14(10.14%) 0.000221065 - 1.490951571
293 RY*(10)N14 s(1.97%)p45.57(89.93%)d4.10(8.10%) 0.000137705 - 1.132329340
294 RY*(11)N14 s(24.30%)p1.22(29.71%)d1.89(45.99%) 0.000070000 - 2.883434789
295 RY*(12)N14 s(1.80%)p38.93(70.08%)d15.62(28.12%) 0.000053709 - 1.326434802
296 RY*(13)N14 s(3.48%)p19.29(67.08%)d8.47(29.45%) 0.000022322 - 4.194271650
297 RY*(14)N14 s(49.07%)p0.72(35.14%)d0.32(15.79%) 0.000032122 - 1.311540363
298 RY*(15)N14 s(3.96%)p12.17(48.24%)d12.06(47.80%) 0.000021865 - 2.977909919
299 RY*(16)N14 s(1.83%)p2.30(4.20%)d51.46(93.97%) 0.000002612 - 4.645361660
300 RY*(17)N14 s(0.10%)p99.99(94.38%)d57.73(5.52%) 0.000001916 - 3.967465514
301 RY*(18)N14 s(0.36%)p13.54(4.91%)d99.99(94.73%) 0.000004318 - 4.661778333
302 RY*(19)N14 s(0.18%)p99.99(95.21%)d25.30(4.61%) 0.000003804 - 3.797646376
303 RY*(20)N14 s(3.15%)p7.40(23.35%)d23.30(73.49%) 0.000004614 - 4.589832373
304 RY*(21)N14 s(97.67%)p0.00(0.35%)d0.02(1.98%) 0.000000976 - 34.392273236
305 RY*(22)N14 s(2.47%)p3.23(7.97%)d36.32(89.56%) 0.000004346 - 4.408307026
306 RY*(1)O15 s(9.22%)p9.60(88.47%)d0.25(2.32%) 0.003211290 - 0.753732024
307 RY*(2)O15 s(1.02%)p92.29(93.96%)d4.93(5.02%) 0.001926178 - 0.918224396
308 RY*(3)O15 s(28.51%)p1.96(55.88%)d0.55(15.61%) 0.000715579 - 1.052223426
309 RY*(4)O15 s(32.44%)p0.77(24.97%)d1.31(42.58%) 0.000200589 - 1.934198154
310 RY*(5)O15 s(23.00%)p2.46(56.53%)d0.89(20.47%) 0.000169183 - 1.156097167
311 RY*(6)O15 s(21.67%)p1.03(22.37%)d2.58(55.96%) 0.000123103 - 1.568472531
312 RY*(7)O15 s(7.78%)p7.85(61.06%)d4.01(31.16%) 0.000093152 - 1.384624778
313 RY*(8)O15 s(3.54%)p6.27(22.17%)d21.00(74.29%) 0.000056705 - 2.165038327
314 RY*(9)O15 s(3.36%)p11.72(39.38%)d17.05(57.26%) 0.000061770 - 1.882903306
315 RY*(10)O15 s(6.90%)p9.85(67.99%)d3.64(25.11%) 0.000020831 - 1.963334712
316 RY*(11)O15 s(50.01%)p0.61(30.68%)d0.39(19.31%) 0.000006549 - 1.583581235
317 RY*(12)O15 s(2.52%)p35.63(89.85%)d3.03(7.63%) 0.000004288 - 4.599951643
318 RY*(13)O15 s(1.44%)p31.93(46.11%)d36.31(52.45%) 0.000010411 - 1.612391328
319 RY*(14)O15 s(1.06%)p1.35(1.43%)d91.89(97.51%) 0.000000474 - 6.643075245
320 RY*(15)O15 s(99.82%)p0.00(0.06%)d0.00(0.11%) 0.000000039 - 49.468584468
321 RY*(16)O15 s(0.65%)p3.38(2.21%)d99.99(97.13%) 0.000000716 - 6.748099428
322 RY*(17)O15 s(1.14%)p85.41(97.41%)d1.27(1.45%) 0.000006645 - 4.964096736
323 RY*(18)O15 s(0.33%)p4.27(1.43%)d99.99(98.24%) 0.000000966 - 6.616300521
324 RY*(19)O15 s(5.17%)p17.25(89.14%)d1.10(5.69%) 0.000003034 - 4.697536350
325 RY*(20)O15 s(0.12%)p11.80(1.44%)d99.99(98.43%) 0.000002303 - 6.658277975
326 RY*(21)O15 s(0.15%)p34.03(5.06%)d99.99(94.79%) 0.000002970 - 1.896391573
327 RY*(22)O15 s(0.13%)p25.61(3.37%)d99.99(96.49%) 0.000000968 - 6.579047943
328 RY*(1)O16 s(10.48%)p8.32(87.15%)d0.23(2.37%) 0.003195736 - 0.753042844
329 RY*(2)O16 s(0.30%)p99.99(94.23%)d18.55(5.47%) 0.001606623 - 0.887736409
330 RY*(3)O16 s(34.41%)p1.41(48.37%)d0.50(17.23%) 0.000680613 - 1.015358169
331 RY*(4)O16 s(59.64%)p0.43(25.49%)d0.25(14.87%) 0.000203242 - 1.782096343
332 RY*(5)O16 s(0.51%)p99.99(53.16%)d91.65(46.33%) 0.000157136 - 1.393192516
333 RY*(6)O16 s(7.96%)p5.07(40.36%)d6.49(51.68%) 0.000124044 - 1.324592018
334 RY*(7)O16 s(3.13%)p17.32(54.30%)d13.58(42.56%) 0.000084050 - 1.579670960
335 RY*(8)O16 s(21.78%)p1.01(22.06%)d2.58(56.16%) 0.000055167 - 2.315264310
336 RY*(9)O16 s(1.32%)p58.30(76.92%)d16.49(21.76%) 0.000033367 - 1.816896869
337 RY*(10)O16 s(1.62%)p56.70(91.98%)d3.94(6.39%) 0.000003510 - 4.801800247
338 RY*(11)O16 s(34.05%)p0.49(16.76%)d1.44(49.19%) 0.000010196 - 1.701767372
339 RY*(12)O16 s(1.76%)p52.52(92.57%)d3.22(5.67%) 0.000004224 - 4.560011974
340 RY*(13)O16 s(7.08%)p10.82(76.58%)d2.31(16.34%) 0.000011015 - 1.159481193
341 RY*(14)O16 s(2.30%)p0.85(1.96%)d41.63(95.74%) 0.000000310 - 6.601073968
342 RY*(15)O16 s(4.08%)p2.41(9.86%)d21.07(86.06%) 0.000008789 - 1.689645982
343 RY*(16)O16 s(0.49%)p2.15(1.06%)d99.99(98.44%) 0.000000669 - 6.649088480
344 RY*(17)O16 s(3.19%)p3.58(11.41%)d26.79(85.40%) 0.000003973 - 1.863897496
345 RY*(18)O16 s(0.03%)p99.99(3.37%)d99.99(96.60%) 0.000000227 - 6.629714062
346 RY*(19)O16 s(5.33%)p16.90(90.06%)d0.86(4.61%) 0.000005524 - 5.163404787
347 RY*(20)O16 s(0.26%)p5.70(1.49%)d99.99(98.25%) 0.000000953 - 6.669134594
348 RY*(21)O16 s(99.86%)p0.00(0.05%)d0.00(0.09%) 0.000000031 - 49.422015911
349 RY*(22)O16 s(0.42%)p4.11(1.71%)d99.99(97.88%) 0.000000342 - 6.673247334
350 RY*(1)H17 s(99.45%)p0.01(0.55%) 0.000861921 - 1.270032779
351 RY*(2)H17 s(39.80%)p1.51(60.20%) 0.000190529 - 1.947945497
352 RY*(3)H17 s(50.75%)p0.97(49.25%) 0.000164081 - 1.924783658
353 RY*(4)H17 s(6.66%)p14.02(93.34%) 0.000037484 - 2.650067559
354 RY*(5)H17 s(3.39%)p28.46(96.61%) 0.000043583 - 2.570861163

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 709, 710 1.971678653 - -0.754087281
2 BD(2)C1-C2 711, 712 1.654518896 - -0.302133647
3 BD(1)C1-C6 713, 714 1.975136921 - -0.739828011
4 BD(1)C1-H17 715, 716 1.974587039 - -0.553579685
5 BD(1)C2-C3 717, 718 1.968622347 - -0.757497108
6 BD(1)C2-N14 719, 720 1.987098099 - -0.826318377
7 BD(1)C3-C4 721, 722 1.966014753 - -0.736896692
8 BD(2)C3-C4 723, 724 1.642022037 - -0.290980809
9 BD(1)C3-C10 725, 726 1.971068477 - -0.693780788
10 BD(1)C4-C5 727, 728 1.978601919 - -0.738546416
11 BD(1)C4-H9 729, 730 1.977107861 - -0.548160773
12 BD(1)C5-C6 731, 732 1.979599520 - -0.738340729
13 BD(2)C5-C6 733, 734 1.634085388 - -0.288293622
14 BD(1)C5-H8 735, 736 1.978783906 - -0.551222536
15 BD(1)C6-H7 737, 738 1.978886471 - -0.552196641
16 BD(1)C10-O11 739, 740 1.994516834 - -0.963667662
17 BD(1)C10-O13 741, 742 1.995182802 - -1.105245701
18 BD(2)C10-O13 743, 744 1.987721781 - -0.426745834
19 BD(1)O11-H12 745, 746 1.985226006 - -0.772679987
20 BD(1)N14-O15 747, 748 1.995310512 - -1.100030629
21 BD(2)N14-O15 749, 750 1.985276934 - -0.489162727
22 BD(1)N14-O16 751, 752 1.994406361 - -1.106870769
23 CR(1)C1 753 1.999032151 - -10.072085313
24 CR(1)C2 754 1.998683010 - -10.126301155
25 CR(1)C3 755 1.998774952 - -10.091109094
26 CR(1)C4 756 1.999077912 - -10.070456734
27 CR(1)C5 757 1.999151869 - -10.070269524
28 CR(1)C6 758 1.999157528 - -10.071281562
29 CR(1)C10 759 1.999325985 - -10.217837028
30 CR(1)O11 760 1.999738164 - -18.979581564
31 CR(1)O13 761 1.999730114 - -18.866181375
32 CR(1)N14 762 1.999427356 - -14.422361785
33 CR(1)O15 763 1.999789835 - -18.962377528
34 CR(1)O16 764 1.999791540 - -18.961928099
35 LP(1)O11 765 1.977377677 - -0.650953640
36 LP(2)O11 766 1.819717725 - -0.361194117
37 LP(1)O13 767 1.979357110 - -0.722207992
38 LP(2)O13 768 1.844095522 - -0.290445655
39 LP(1)O15 769 1.980508574 - -0.824460396
40 LP(2)O15 770 1.894094495 - -0.316639956
41 LP(1)O16 771 1.981255076 - -0.824265662
42 LP(2)O16 772 1.897985798 - -0.315200785
43 LP(3)O16 773 1.436956181 - -0.300960374
44 RY*(1)C1 774 0.006486493 - 1.290603406
45 RY*(2)C1 775 0.002882621 - 1.017069876
46 RY*(3)C1 776 0.001134736 - 0.554054704
47 RY*(4)C1 777 0.000969171 - 1.860390078
48 RY*(5)C1 778 0.000549998 - 1.851887218
49 RY*(6)C1 779 0.000421855 - 2.352856687
50 RY*(7)C1 780 0.000345936 - 1.763078282
51 RY*(8)C1 781 0.000197807 - 1.775383481
52 RY*(9)C1 782 0.000158855 - 2.047214700
53 RY*(10)C1 783 0.000084914 - 2.314515349
54 RY*(11)C1 784 0.000086712 - 1.869918764
55 RY*(12)C1 785 0.000058029 - 1.134121033
56 RY*(13)C1 786 0.000039492 - 1.870047274
57 RY*(14)C1 787 0.000025815 - 1.872451691
58 RY*(15)C1 788 0.000008902 - 2.271482231
59 RY*(16)C1 789 0.000014254 - 3.529602172
60 RY*(17)C1 790 0.000003074 - 1.658322366
61 RY*(18)C1 791 0.000011594 - 2.764539138
62 RY*(19)C1 792 0.000001810 - 19.137097535
63 RY*(20)C1 793 0.000000413 - 2.992272596
64 RY*(21)C1 794 0.000002836 - 2.653272176
65 RY*(22)C1 795 0.000002757 - 3.574499501
66 RY*(1)C2 796 0.007701138 - 1.099342220
67 RY*(2)C2 797 0.006795535 - 1.222237540
68 RY*(3)C2 798 0.001453912 - 1.205627151
69 RY*(4)C2 799 0.001231836 - 1.288478168
70 RY*(5)C2 800 0.000970538 - 2.163828882
71 RY*(6)C2 801 0.000804483 - 2.172784096
72 RY*(7)C2 802 0.000620548 - 2.221237328
73 RY*(8)C2 803 0.000516284 - 2.230426076
74 RY*(9)C2 804 0.000481806 - 1.978384662
75 RY*(10)C2 805 0.000394030 - 2.028540108
76 RY*(11)C2 806 0.000182923 - 2.640788016
77 RY*(12)C2 807 0.000138396 - 2.214713587
78 RY*(13)C2 808 0.000123629 - 1.738083884
79 RY*(14)C2 809 0.000081426 - 2.003311447
80 RY*(15)C2 810 0.000048297 - 2.148568068
81 RY*(16)C2 811 0.000052186 - 2.547831217
82 RY*(17)C2 812 0.000050134 - 1.974825942
83 RY*(18)C2 813 0.000014373 - 2.522751799
84 RY*(19)C2 814 0.000005349 - 2.759838859
85 RY*(20)C2 815 0.000007995 - 2.799216974
86 RY*(21)C2 816 0.000004903 - 19.208266211
87 RY*(22)C2 817 0.000007760 - 2.996203651
88 RY*(1)C3 818 0.008319996 - 1.424188822
89 RY*(2)C3 819 0.005735258 - 1.046978166
90 RY*(3)C3 820 0.001776520 - 1.014972342
91 RY*(4)C3 821 0.001361612 - 1.247048607
92 RY*(5)C3 822 0.000930331 - 2.123964910
93 RY*(6)C3 823 0.000828985 - 2.139840802
94 RY*(7)C3 824 0.000646645 - 2.032400661
95 RY*(8)C3 825 0.000465229 - 1.731497886
96 RY*(9)C3 826 0.000392762 - 2.336065279
97 RY*(10)C3 827 0.000228768 - 2.425601217
98 RY*(11)C3 828 0.000170270 - 2.370122696
99 RY*(12)C3 829 0.000127065 - 3.110694670
100 RY*(13)C3 830 0.000109356 - 2.651023504
101 RY*(14)C3 831 0.000087170 - 2.386038221
102 RY*(15)C3 832 0.000048965 - 1.735613404
103 RY*(16)C3 833 0.000043783 - 3.300664124
104 RY*(17)C3 834 0.000052122 - 1.946151301
105 RY*(18)C3 835 0.000003887 - 18.819188641
106 RY*(19)C3 836 0.000005612 - 2.523807943
107 RY*(20)C3 837 0.000012393 - 2.663348410
108 RY*(21)C3 838 0.000010077 - 2.092645790
109 RY*(22)C3 839 0.000003150 - 3.370929259
110 RY*(1)C4 840 0.006513354 - 1.344110579
111 RY*(2)C4 841 0.002156253 - 1.060157233
112 RY*(3)C4 842 0.000881263 - 1.430096945
113 RY*(4)C4 843 0.000828532 - 1.278237316
114 RY*(5)C4 844 0.000631666 - 2.182987341
115 RY*(6)C4 845 0.000397038 - 2.504406733
116 RY*(7)C4 846 0.000398554 - 1.336788907
117 RY*(8)C4 847 0.000174864 - 2.284728797
118 RY*(9)C4 848 0.000138482 - 1.270709063
119 RY*(10)C4 849 0.000121730 - 1.073485266
120 RY*(11)C4 850 0.000078849 - 1.616515583
121 RY*(12)C4 851 0.000054156 - 3.383621979
122 RY*(13)C4 852 0.000032067 - 1.955724188
123 RY*(14)C4 853 0.000022234 - 2.610625478
124 RY*(15)C4 854 0.000029712 - 2.089163121
125 RY*(16)C4 855 0.000006377 - 1.461273303
126 RY*(17)C4 856 0.000002625 - 19.087960370
127 RY*(18)C4 857 0.000000586 - 3.185573684
128 RY*(19)C4 858 0.000009471 - 2.346326284
129 RY*(20)C4 859 0.000008374 - 2.808734340
130 RY*(21)C4 860 0.000001652 - 2.423358550
131 RY*(22)C4 861 0.000002449 - 3.490138460
132 RY*(1)C5 862 0.006039385 - 1.248221799
133 RY*(2)C5 863 0.002199761 - 1.306233844
134 RY*(3)C5 864 0.000882231 - 1.801646804
135 RY*(4)C5 865 0.000673542 - 0.535302697
136 RY*(5)C5 866 0.000631945 - 1.565944184
137 RY*(6)C5 867 0.000352549 - 2.740919299
138 RY*(7)C5 868 0.000170105 - 2.546917995
139 RY*(8)C5 869 0.000118966 - 1.269692365
140 RY*(9)C5 870 0.000050986 - 2.951916764
141 RY*(10)C5 871 0.000057000 - 2.083643920
142 RY*(11)C5 872 0.000029999 - 1.610191954
143 RY*(12)C5 873 0.000014396 - 2.035056138
144 RY*(13)C5 874 0.000003833 - 20.097202535
145 RY*(14)C5 875 0.000009272 - 2.827633409
146 RY*(15)C5 876 0.000013421 - 1.580012891
147 RY*(16)C5 877 0.000011324 - 3.025947177
148 RY*(17)C5 878 0.000012281 - 1.172142730
149 RY*(18)C5 879 0.000001104 - 2.142308616
150 RY*(19)C5 880 0.000001588 - 0.452309976
151 RY*(20)C5 881 0.000000464 - 2.499291720
152 RY*(21)C5 882 0.000000865 - 2.751010292
153 RY*(22)C5 883 0.000000571 - 3.309042503
154 RY*(1)C6 884 0.006075990 - 1.268702091
155 RY*(2)C6 885 0.002157230 - 1.308689377
156 RY*(3)C6 886 0.000796758 - 1.561429008
157 RY*(4)C6 887 0.000707332 - 0.754736203
158 RY*(5)C6 888 0.000618096 - 1.664792475
159 RY*(6)C6 889 0.000355566 - 2.708303194
160 RY*(7)C6 890 0.000176430 - 2.526386254
161 RY*(8)C6 891 0.000136416 - 1.815010601
162 RY*(9)C6 892 0.000088216 - 1.552177525
163 RY*(10)C6 893 0.000066951 - 1.271664545
164 RY*(11)C6 894 0.000051167 - 2.755041920
165 RY*(12)C6 895 0.000018647 - 2.274579869
166 RY*(13)C6 896 0.000002997 - 19.637069934
167 RY*(14)C6 897 0.000009198 - 2.528063592
168 RY*(15)C6 898 0.000004297 - 1.135140271
169 RY*(16)C6 899 0.000010306 - 3.103723707
170 RY*(17)C6 900 0.000012755 - 2.536507248
171 RY*(18)C6 901 0.000003529 - 1.490247291
172 RY*(19)C6 902 0.000000206 - 2.714338507
173 RY*(20)C6 903 0.000000205 - 3.180993558
174 RY*(21)C6 904 0.000002266 - 0.391881927
175 RY*(22)C6 905 0.000002833 - 3.367149103
176 RY*(1)H7 906 0.000411683 - 1.149682289
177 RY*(2)H7 907 0.000196301 - 1.888449766
178 RY*(3)H7 908 0.000168883 - 2.129271265
179 RY*(4)H7 909 0.000047505 - 2.529263978
180 RY*(5)H7 910 0.000035552 - 2.600951698
181 RY*(1)H8 911 0.000433903 - 1.156900919
182 RY*(2)H8 912 0.000199223 - 1.889075223
183 RY*(3)H8 913 0.000167635 - 2.123275658
184 RY*(4)H8 914 0.000042837 - 2.561876891
185 RY*(5)H8 915 0.000043546 - 2.561974674
186 RY*(1)H9 916 0.000583903 - 1.258154462
187 RY*(2)H9 917 0.000215403 - 1.942928780
188 RY*(3)H9 918 0.000164997 - 2.012256022
189 RY*(4)H9 919 0.000039054 - 2.609893082
190 RY*(5)H9 920 0.000046125 - 2.561502692
191 RY*(1)C10 921 0.017576639 - 1.177711745
192 RY*(2)C10 922 0.006613149 - 1.624186337
193 RY*(3)C10 923 0.002883963 - 1.312568401
194 RY*(4)C10 924 0.002189150 - 2.567835386
195 RY*(5)C10 925 0.001986405 - 1.476474451
196 RY*(6)C10 926 0.001088198 - 2.316609501
197 RY*(7)C10 927 0.000723371 - 1.477020415
198 RY*(8)C10 928 0.000330290 - 2.345095142
199 RY*(9)C10 929 0.000275064 - 1.676939314
200 RY*(10)C10 930 0.000207342 - 1.023128028
201 RY*(11)C10 931 0.000106245 - 5.834531959
202 RY*(12)C10 932 0.000077578 - 1.405566763
203 RY*(13)C10 933 0.000041188 - 5.427733673
204 RY*(14)C10 934 0.000004527 - 3.101171617
205 RY*(15)C10 935 0.000007616 - 11.186535708
206 RY*(16)C10 936 0.000003982 - 3.228300280
207 RY*(17)C10 937 0.000011643 - 2.094069501
208 RY*(18)C10 938 0.000013539 - 5.112693720
209 RY*(19)C10 939 0.000012938 - 2.450579420
210 RY*(20)C10 940 0.000005075 - 2.911722621
211 RY*(21)C10 941 0.000006398 - 2.286498104
212 RY*(22)C10 942 0.000003133 - 3.470391425
213 RY*(1)O11 943 0.002095823 - 0.894243233
214 RY*(2)O11 944 0.001073232 - 0.731925199
215 RY*(3)O11 945 0.000848168 - 1.079614969
216 RY*(4)O11 946 0.000335137 - 1.071376726
217 RY*(5)O11 947 0.000213700 - 1.985429549
218 RY*(6)O11 948 0.000132406 - 1.838021776
219 RY*(7)O11 949 0.000088726 - 1.485584019
220 RY*(8)O11 950 0.000063300 - 1.428748797
221 RY*(9)O11 951 0.000031832 - 1.865414634
222 RY*(10)O11 952 0.000031495 - 2.106204228
223 RY*(11)O11 953 0.000005218 - 1.521747481
224 RY*(12)O11 954 0.000013642 - 1.693721724
225 RY*(13)O11 955 0.000000024 - 49.374855777
226 RY*(14)O11 956 0.000000517 - 6.482001913
227 RY*(15)O11 957 0.000006990 - 1.999723932
228 RY*(16)O11 958 0.000000718 - 6.501402332
229 RY*(17)O11 959 0.000002792 - 4.966621489
230 RY*(18)O11 960 0.000000370 - 6.541248920
231 RY*(19)O11 961 0.000001786 - 5.259212071
232 RY*(20)O11 962 0.000001903 - 6.178948254
233 RY*(21)O11 963 0.000002385 - 4.718466532
234 RY*(22)O11 964 0.000002748 - 6.269627164
235 RY*(1)H12 965 0.001316711 - 1.532198845
236 RY*(2)H12 966 0.000682514 - 1.882596350
237 RY*(3)H12 967 0.000498110 - 1.531580988
238 RY*(4)H12 968 0.000270073 - 2.117370479
239 RY*(5)H12 969 0.000013320 - 2.584493019
240 RY*(1)O13 970 0.003605788 - 1.036284471
241 RY*(2)O13 971 0.000697680 - 0.997757640
242 RY*(3)O13 972 0.000427093 - 1.311954382
243 RY*(4)O13 973 0.000246799 - 1.323679246
244 RY*(5)O13 974 0.000201153 - 2.070871269
245 RY*(6)O13 975 0.000159617 - 1.049006829
246 RY*(7)O13 976 0.000126847 - 1.808047454
247 RY*(8)O13 977 0.000081510 - 2.042817890
248 RY*(9)O13 978 0.000060845 - 1.962942339
249 RY*(10)O13 979 0.000028745 - 1.439058184
250 RY*(11)O13 980 0.000027151 - 1.724648055
251 RY*(12)O13 981 0.000000412 - 4.956789016
252 RY*(13)O13 982 0.000000030 - 49.453147705
253 RY*(14)O13 983 0.000000917 - 6.510044986
254 RY*(15)O13 984 0.000003609 - 4.037604125
255 RY*(16)O13 985 0.000000783 - 6.505666348
256 RY*(17)O13 986 0.000001368 - 4.684030732
257 RY*(18)O13 987 0.000000273 - 6.742838952
258 RY*(19)O13 988 0.000008805 - 1.595299968
259 RY*(20)O13 989 0.000000485 - 6.501544816
260 RY*(21)O13 990 0.000002164 - 1.616173798
261 RY*(22)O13 991 0.000000649 - 6.456726466
262 RY*(1)N14 992 0.015652631 - 1.080040342
263 RY*(2)N14 993 0.009719378 - 1.231330708
264 RY*(3)N14 994 0.007325189 - 1.797281840
265 RY*(4)N14 995 0.003449697 - 1.765902433
266 RY*(5)N14 996 0.003206462 - 2.313194187
267 RY*(6)N14 997 0.002180769 - 0.866196682
268 RY*(7)N14 998 0.000578340 - 1.681729670
269 RY*(8)N14 999 0.000483267 - 1.805618321
270 RY*(9)N14 1000 0.000221065 - 1.490951571
271 RY*(10)N14 1001 0.000137705 - 1.132329340
272 RY*(11)N14 1002 0.000070000 - 2.883434789
273 RY*(12)N14 1003 0.000053709 - 1.326434802
274 RY*(13)N14 1004 0.000022322 - 4.194271650
275 RY*(14)N14 1005 0.000032122 - 1.311540363
276 RY*(15)N14 1006 0.000021865 - 2.977909919
277 RY*(16)N14 1007 0.000002612 - 4.645361660
278 RY*(17)N14 1008 0.000001916 - 3.967465514
279 RY*(18)N14 1009 0.000004318 - 4.661778333
280 RY*(19)N14 1010 0.000003804 - 3.797646376
281 RY*(20)N14 1011 0.000004614 - 4.589832373
282 RY*(21)N14 1012 0.000000976 - 34.392273236
283 RY*(22)N14 1013 0.000004346 - 4.408307026
284 RY*(1)O15 1014 0.003211290 - 0.753732024
285 RY*(2)O15 1015 0.001926178 - 0.918224396
286 RY*(3)O15 1016 0.000715579 - 1.052223426
287 RY*(4)O15 1017 0.000200589 - 1.934198154
288 RY*(5)O15 1018 0.000169183 - 1.156097167
289 RY*(6)O15 1019 0.000123103 - 1.568472531
290 RY*(7)O15 1020 0.000093152 - 1.384624778
291 RY*(8)O15 1021 0.000056705 - 2.165038327
292 RY*(9)O15 1022 0.000061770 - 1.882903306
293 RY*(10)O15 1023 0.000020831 - 1.963334712
294 RY*(11)O15 1024 0.000006549 - 1.583581235
295 RY*(12)O15 1025 0.000004288 - 4.599951643
296 RY*(13)O15 1026 0.000010411 - 1.612391328
297 RY*(14)O15 1027 0.000000474 - 6.643075245
298 RY*(15)O15 1028 0.000000039 - 49.468584468
299 RY*(16)O15 1029 0.000000716 - 6.748099428
300 RY*(17)O15 1030 0.000006645 - 4.964096736
301 RY*(18)O15 1031 0.000000966 - 6.616300521
302 RY*(19)O15 1032 0.000003034 - 4.697536350
303 RY*(20)O15 1033 0.000002303 - 6.658277975
304 RY*(21)O15 1034 0.000002970 - 1.896391573
305 RY*(22)O15 1035 0.000000968 - 6.579047943
306 RY*(1)O16 1036 0.003195736 - 0.753042844
307 RY*(2)O16 1037 0.001606623 - 0.887736409
308 RY*(3)O16 1038 0.000680613 - 1.015358169
309 RY*(4)O16 1039 0.000203242 - 1.782096343
310 RY*(5)O16 1040 0.000157136 - 1.393192516
311 RY*(6)O16 1041 0.000124044 - 1.324592018
312 RY*(7)O16 1042 0.000084050 - 1.579670960
313 RY*(8)O16 1043 0.000055167 - 2.315264310
314 RY*(9)O16 1044 0.000033367 - 1.816896869
315 RY*(10)O16 1045 0.000003510 - 4.801800247
316 RY*(11)O16 1046 0.000010196 - 1.701767372
317 RY*(12)O16 1047 0.000004224 - 4.560011974
318 RY*(13)O16 1048 0.000011015 - 1.159481193
319 RY*(14)O16 1049 0.000000310 - 6.601073968
320 RY*(15)O16 1050 0.000008789 - 1.689645982
321 RY*(16)O16 1051 0.000000669 - 6.649088480
322 RY*(17)O16 1052 0.000003973 - 1.863897496
323 RY*(18)O16 1053 0.000000227 - 6.629714062
324 RY*(19)O16 1054 0.000005524 - 5.163404787
325 RY*(20)O16 1055 0.000000953 - 6.669134594
326 RY*(21)O16 1056 0.000000031 - 49.422015911
327 RY*(22)O16 1057 0.000000342 - 6.673247334
328 RY*(1)H17 1058 0.000861921 - 1.270032779
329 RY*(2)H17 1059 0.000190529 - 1.947945497
330 RY*(3)H17 1060 0.000164081 - 1.924783658
331 RY*(4)H17 1061 0.000037484 - 2.650067559
332 RY*(5)H17 1062 0.000043583 - 2.570861163
333 BD*(1)C1-C2 0.021411396 - 0.525441009
334 BD*(2)C1-C2 0.355261616 - -0.012502010
335 BD*(1)C1-C6 0.015138648 - 0.535244430
336 BD*(1)C1-H17 0.013261781 - 0.401671214
337 BD*(1)C2-C3 0.030021730 - 0.523945499
338 BD*(1)C2-N14 0.103511404 - 0.242682663
339 BD*(1)C3-C4 0.019829410 - 0.525411034
340 BD*(2)C3-C4 0.328783587 - -0.005269946
341 BD*(1)C3-C10 0.070870004 - 0.370758504
342 BD*(1)C4-C5 0.014903873 - 0.537480371
343 BD*(1)C4-H9 0.013237100 - 0.405898126
344 BD*(1)C5-C6 0.015857462 - 0.536143429
345 BD*(2)C5-C6 0.308099657 - -0.005603689
346 BD*(1)C5-H8 0.013439387 - 0.403402736
347 BD*(1)C6-H7 0.013534283 - 0.402570375
348 BD*(1)C10-O11 0.100639024 - 0.320425907
349 BD*(1)C10-O13 0.024726317 - 0.581838320
350 BD*(2)C10-O13 0.217452692 - -0.005555548
351 BD*(1)O11-H12 0.010286431 - 0.362068811
352 BD*(1)N14-O15 0.069011146 - 0.387231471
353 BD*(2)N14-O15 0.598946810 - -0.143774132
354 BD*(1)N14-O16 0.064032824 - 0.394552017

Quote

YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST.