WebMO Job Summary

262246: C7H5O4N m-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 CS
Basis 6-311+G(2d,p)
RB3LYP Energy -625.526035513 Hartree
Dipole Moment 2.8108 Debye
Server class (263191)
CPU time 558 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.8956915 0.06323346200
b 0.6029446 0.02011206700
c 0.4574483 0.01525883283

Partial Charges

Atom Symbol Charge
1 C -0.040956  
2 C 0.766748  
3 C -0.579073  
4 C 0.345564  
5 C -0.457400  
6 C -0.306827  
7 H 0.105216  
8 H 0.138251  
9 C 0.667445  
10 O -0.426897  
11 H 0.316781  
12 O -0.497050  
13 H 0.170024  
14 N -0.073408  
15 O -0.142468  
16 O -0.131866  
17 H 0.145917  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19686
2 - 2 - -19.17476
3 - 2 - -19.17469
4 - 2 - -19.13872
5 - 2 - -14.56964
6 - 2 - -10.33398
7 - 2 - -10.2593
8 - 2 - -10.22938
9 - 2 - -10.22607
10 - 2 - -10.22583
11 - 2 - -10.22179
12 - 2 - -10.21794
13 - 2 - -1.2508
14 - 2 - -1.13825
15 - 2 - -1.07786
16 - 2 - -1.04848
17 - 2 - -0.91959
18 - 2 - -0.83596
19 - 2 - -0.8092
20 - 2 - -0.72667
21 - 2 - -0.7017
22 - 2 - -0.64979
23 - 2 - -0.60575
24 - 2 - -0.58493
25 - 2 - -0.55592
26 - 2 - -0.54246
27 - 2 - -0.53478
28 - 2 - -0.52391
29 - 2 - -0.50968
30 - 2 - -0.49376
31 - 2 - -0.48298
32 - 2 - -0.47787
33 - 2 - -0.43688
34 - 2 - -0.41394
35 - 2 - -0.41141
36 - 2 - -0.40263
37 - 2 - -0.35446
38 - 2 - -0.3357
39 - 2 - -0.33381
40 - 2 - -0.31669
41 - 2 - -0.31142
42 - 2 - -0.30667
43 - 2 - -0.30437
44 - 0 - -0.11481
45 - 0 - -0.08585
46 - 0 - -0.03486
47 - 0 - -0.01351
48 - 0 - -0.00048
49 - 0 - 0.01926
50 - 0 - 0.02289
51 - 0 - 0.0253
52 - 0 - 0.03565
53 - 0 - 0.04265
54 - 0 - 0.05175
55 - 0 - 0.06031
56 - 0 - 0.0672
57 - 0 - 0.07554
58 - 0 - 0.07907
59 - 0 - 0.0918
60 - 0 - 0.10621
61 - 0 - 0.11086
62 - 0 - 0.12045
63 - 0 - 0.12081
64 - 0 - 0.12286
65 - 0 - 0.12825
66 - 0 - 0.13006
67 - 0 - 0.14206
68 - 0 - 0.14968
69 - 0 - 0.15427
70 - 0 - 0.16249
71 - 0 - 0.1642
72 - 0 - 0.174
73 - 0 - 0.17797
74 - 0 - 0.17905
75 - 0 - 0.18613
76 - 0 - 0.19025
77 - 0 - 0.19406
78 - 0 - 0.20053
79 - 0 - 0.20697
80 - 0 - 0.20991
81 - 0 - 0.21579
82 - 0 - 0.21638
83 - 0 - 0.22585
84 - 0 - 0.23704
85 - 0 - 0.24533
86 - 0 - 0.25004
87 - 0 - 0.25199
88 - 0 - 0.25934
89 - 0 - 0.26149
90 - 0 - 0.26282
91 - 0 - 0.27119
92 - 0 - 0.27559
93 - 0 - 0.28002
94 - 0 - 0.28388
95 - 0 - 0.2944
96 - 0 - 0.29576
97 - 0 - 0.30206
98 - 0 - 0.31552
99 - 0 - 0.33303
100 - 0 - 0.33552
101 - 0 - 0.35457
102 - 0 - 0.35708
103 - 0 - 0.37882
104 - 0 - 0.39717
105 - 0 - 0.40712
106 - 0 - 0.41264
107 - 0 - 0.41846
108 - 0 - 0.42866
109 - 0 - 0.44248
110 - 0 - 0.45606
111 - 0 - 0.45799
112 - 0 - 0.47793
113 - 0 - 0.4825
114 - 0 - 0.49659
115 - 0 - 0.51113
116 - 0 - 0.51445
117 - 0 - 0.52457
118 - 0 - 0.53379
119 - 0 - 0.53821
120 - 0 - 0.54802
121 - 0 - 0.56978
122 - 0 - 0.57842
123 - 0 - 0.58109
124 - 0 - 0.59253
125 - 0 - 0.59534
126 - 0 - 0.60236
127 - 0 - 0.60664
128 - 0 - 0.61746
129 - 0 - 0.6281
130 - 0 - 0.653
131 - 0 - 0.66532
132 - 0 - 0.66586
133 - 0 - 0.67788
134 - 0 - 0.68803
135 - 0 - 0.69444
136 - 0 - 0.72436
137 - 0 - 0.73064
138 - 0 - 0.74217
139 - 0 - 0.75332
140 - 0 - 0.76777
141 - 0 - 0.78164
142 - 0 - 0.78744
143 - 0 - 0.78925
144 - 0 - 0.79816
145 - 0 - 0.8077
146 - 0 - 0.83071
147 - 0 - 0.8349
148 - 0 - 0.85115
149 - 0 - 0.87144
150 - 0 - 0.89283
151 - 0 - 0.90067
152 - 0 - 0.91331
153 - 0 - 0.95821
154 - 0 - 0.95982
155 - 0 - 0.97381
156 - 0 - 1.00366
157 - 0 - 1.00904
158 - 0 - 1.02521
159 - 0 - 1.03235
160 - 0 - 1.04373
161 - 0 - 1.05095
162 - 0 - 1.06248
163 - 0 - 1.06695
164 - 0 - 1.09053
165 - 0 - 1.11298
166 - 0 - 1.11538
167 - 0 - 1.12472
168 - 0 - 1.12562
169 - 0 - 1.13473
170 - 0 - 1.15122
171 - 0 - 1.16703
172 - 0 - 1.17823
173 - 0 - 1.18825
174 - 0 - 1.21388
175 - 0 - 1.2192
176 - 0 - 1.23476
177 - 0 - 1.23568
178 - 0 - 1.24984
179 - 0 - 1.27895
180 - 0 - 1.28593
181 - 0 - 1.28708
182 - 0 - 1.30687
183 - 0 - 1.31302
184 - 0 - 1.31758
185 - 0 - 1.32906
186 - 0 - 1.33653
187 - 0 - 1.33688
188 - 0 - 1.36946
189 - 0 - 1.43669
190 - 0 - 1.46359
191 - 0 - 1.48073
192 - 0 - 1.49381
193 - 0 - 1.50407
194 - 0 - 1.53055
195 - 0 - 1.55817
196 - 0 - 1.56013
197 - 0 - 1.57818
198 - 0 - 1.60068
199 - 0 - 1.63038
200 - 0 - 1.63049
201 - 0 - 1.63988
202 - 0 - 1.65675
203 - 0 - 1.67275
204 - 0 - 1.70042
205 - 0 - 1.71507
206 - 0 - 1.73944
207 - 0 - 1.76411
208 - 0 - 1.7763
209 - 0 - 1.80541
210 - 0 - 1.82497
211 - 0 - 1.8523
212 - 0 - 1.85719
213 - 0 - 1.87415
214 - 0 - 1.88998
215 - 0 - 1.89492
216 - 0 - 1.91754
217 - 0 - 1.93645
218 - 0 - 2.02912
219 - 0 - 2.03738
220 - 0 - 2.04411
221 - 0 - 2.06963
222 - 0 - 2.14401
223 - 0 - 2.17486
224 - 0 - 2.19537
225 - 0 - 2.25804
226 - 0 - 2.27263
227 - 0 - 2.31949
228 - 0 - 2.38123
229 - 0 - 2.38881
230 - 0 - 2.49956
231 - 0 - 2.53157
232 - 0 - 2.56507
233 - 0 - 2.58215
234 - 0 - 2.59992
235 - 0 - 2.59995
236 - 0 - 2.61506
237 - 0 - 2.64969
238 - 0 - 2.67729
239 - 0 - 2.70566
240 - 0 - 2.71777
241 - 0 - 2.73609
242 - 0 - 2.74451
243 - 0 - 2.75333
244 - 0 - 2.79802
245 - 0 - 2.80759
246 - 0 - 2.82142
247 - 0 - 2.82889
248 - 0 - 2.86696
249 - 0 - 2.9023
250 - 0 - 2.90579
251 - 0 - 2.93874
252 - 0 - 3.05256
253 - 0 - 3.06554
254 - 0 - 3.06686
255 - 0 - 3.116
256 - 0 - 3.11708
257 - 0 - 3.15376
258 - 0 - 3.15888
259 - 0 - 3.21561
260 - 0 - 3.23586
261 - 0 - 3.24148
262 - 0 - 3.25929
263 - 0 - 3.28417
264 - 0 - 3.31654
265 - 0 - 3.34865
266 - 0 - 3.36292
267 - 0 - 3.38677
268 - 0 - 3.42579
269 - 0 - 3.43003
270 - 0 - 3.44188
271 - 0 - 3.47837
272 - 0 - 3.49386
273 - 0 - 3.52347
274 - 0 - 3.54088
275 - 0 - 3.5508
276 - 0 - 3.56721
277 - 0 - 3.57926
278 - 0 - 3.58409
279 - 0 - 3.58818
280 - 0 - 3.60811
281 - 0 - 3.63506
282 - 0 - 3.64232
283 - 0 - 3.73137
284 - 0 - 3.74076
285 - 0 - 3.77306
286 - 0 - 3.78488
287 - 0 - 3.78547
288 - 0 - 3.86584
289 - 0 - 3.87592
290 - 0 - 3.89345
291 - 0 - 3.90527
292 - 0 - 3.92769
293 - 0 - 3.97583
294 - 0 - 4.00402
295 - 0 - 4.08164
296 - 0 - 4.11904
297 - 0 - 4.14227
298 - 0 - 4.30035
299 - 0 - 4.42737
300 - 0 - 4.52245
301 - 0 - 4.58898
302 - 0 - 4.63111
303 - 0 - 4.767
304 - 0 - 4.80118
305 - 0 - 4.81592
306 - 0 - 4.82519
307 - 0 - 4.93994
308 - 0 - 4.99931
309 - 0 - 5.01133
310 - 0 - 5.03006
311 - 0 - 5.03352
312 - 0 - 5.0475
313 - 0 - 5.09965
314 - 0 - 5.24208
315 - 0 - 5.28305
316 - 0 - 5.47522
317 - 0 - 5.49863
318 - 0 - 5.52951
319 - 0 - 5.84115
320 - 0 - 5.98972
321 - 0 - 6.12089
322 - 0 - 6.3291
323 - 0 - 6.70939
324 - 0 - 6.72734
325 - 0 - 6.72908
326 - 0 - 6.7866
327 - 0 - 6.8031
328 - 0 - 6.8338
329 - 0 - 6.86605
330 - 0 - 6.90997
331 - 0 - 6.93917
332 - 0 - 6.94676
333 - 0 - 6.99777
334 - 0 - 7.03325
335 - 0 - 7.05916
336 - 0 - 7.15396
337 - 0 - 7.16304
338 - 0 - 7.22288
339 - 0 - 7.25502
340 - 0 - 7.28079
341 - 0 - 7.3057
342 - 0 - 7.36122
343 - 0 - 23.65081
344 - 0 - 23.93822
345 - 0 - 23.98785
346 - 0 - 24.06843
347 - 0 - 24.09975
348 - 0 - 24.15986
349 - 0 - 24.18749
350 - 0 - 35.55232
351 - 0 - 49.91606
352 - 0 - 49.93638
353 - 0 - 50.03543
354 - 0 - 50.04977
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.15873  
2 C 0.06878  
3 C -0.14675  
4 C -0.15848  
5 C -0.12272  
6 C -0.19647  
7 H 0.21940  
8 H 0.23707  
9 C 0.80546  
10 O -0.69304  
11 H 0.49708  
12 O -0.59914  
13 H 0.26236  
14 N 0.49668  
15 O -0.38060  
16 O -0.37683  
17 H 0.24592  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999034922 - -10.075982461
2 C1 Val(2S) 0.954684602 - -0.210894207
3 C1 Ryd(3S) 0.001471531 - 1.012458731
4 C1 Ryd(4S) 0.000105651 - 2.440456360
5 C1 Ryd(5S) 0.000009759 - 20.253847326
6 C1 Val(2p) 1.177542842 - -0.104794303
7 C1 Ryd(4p) 0.006640882 - 1.075766576
8 C1 Ryd(3p) 0.000375723 - 0.432329692
9 C1 Ryd(5p) 0.000092116 - 3.506440851
10 C1 Val(2p) 1.080535325 - -0.096636537
11 C1 Ryd(4p) 0.004830914 - 0.918389350
12 C1 Ryd(3p) 0.000440180 - 0.545071997
13 C1 Ryd(5p) 0.000186703 - 3.396763977
14 C1 Val(2p) 0.925535650 - -0.150367892
15 C1 Ryd(4p) 0.001199597 - 0.490113927
16 C1 Ryd(3p) 0.000370466 - 0.301151391
17 C1 Ryd(5p) 0.000026997 - 2.750132389
18 C1 Ryd(3d) 0.000766455 - 2.055676065
19 C1 Ryd(4d) 0.000579865 - 3.641558015
20 C1 Ryd(3d) 0.000466067 - 1.184767529
21 C1 Ryd(4d) 0.000075945 - 3.062722789
22 C1 Ryd(3d) 0.000340390 - 1.273869539
23 C1 Ryd(4d) 0.000126394 - 3.131533341
24 C1 Ryd(3d) 0.000975478 - 2.023943125
25 C1 Ryd(4d) 0.000572519 - 3.640290664
26 C1 Ryd(3d) 0.001677494 - 1.685768408
27 C1 Ryd(4d) 0.000064055 - 3.378511921
28 C2 Cor(1S) 1.998754402 - -10.123182949
29 C2 Val(2S) 0.876645910 - -0.199032311
30 C2 Ryd(3S) 0.000702849 - 0.964114378
31 C2 Ryd(4S) 0.000153736 - 2.461870150
32 C2 Ryd(5S) 0.000015674 - 19.687135550
33 C2 Val(2p) 0.922531761 - -0.103027036
34 C2 Ryd(4p) 0.006816174 - 1.051100181
35 C2 Ryd(3p) 0.000197674 - 0.582646746
36 C2 Ryd(5p) 0.000121761 - 3.311917001
37 C2 Val(2p) 1.037324549 - -0.112541433
38 C2 Ryd(4p) 0.007063805 - 1.258549828
39 C2 Ryd(3p) 0.000355062 - 0.511673346
40 C2 Ryd(5p) 0.000141308 - 3.263211975
41 C2 Val(2p) 1.073922342 - -0.170097484
42 C2 Ryd(4p) 0.000557858 - 0.558823080
43 C2 Ryd(3p) 0.000367167 - 0.427262442
44 C2 Ryd(5p) 0.000055738 - 2.608488376
45 C2 Ryd(3d) 0.001034361 - 2.069897257
46 C2 Ryd(4d) 0.000755825 - 3.672360845
47 C2 Ryd(3d) 0.000387400 - 1.293478750
48 C2 Ryd(4d) 0.000123498 - 3.146125998
49 C2 Ryd(3d) 0.000387500 - 1.296002090
50 C2 Ryd(4d) 0.000171669 - 3.151302540
51 C2 Ryd(3d) 0.000707998 - 2.263687009
52 C2 Ryd(4d) 0.000581089 - 3.803839882
53 C2 Ryd(3d) 0.001176926 - 1.724384280
54 C2 Ryd(4d) 0.000169284 - 3.389471596
55 C3 Cor(1S) 1.998957895 - -10.073616213
56 C3 Val(2S) 0.944863756 - -0.201467741
57 C3 Ryd(3S) 0.001521997 - 1.102783193
58 C3 Ryd(4S) 0.000117633 - 1.265637891
59 C3 Ryd(5S) 0.000020981 - 21.427036461
60 C3 Val(2p) 1.055435286 - -0.091999100
61 C3 Ryd(4p) 0.004491926 - 1.120653581
62 C3 Ryd(3p) 0.000514481 - 0.714897651
63 C3 Ryd(5p) 0.000205029 - 3.441023129
64 C3 Val(2p) 1.211084278 - -0.112720729
65 C3 Ryd(4p) 0.006968520 - 0.993229477
66 C3 Ryd(3p) 0.000453461 - 0.418646893
67 C3 Ryd(5p) 0.000088056 - 3.603577883
68 C3 Val(2p) 0.914246732 - -0.149282283
69 C3 Ryd(4p) 0.001343439 - 0.506599567
70 C3 Ryd(3p) 0.000555441 - 0.317120295
71 C3 Ryd(5p) 0.000030726 - 2.795317773
72 C3 Ryd(3d) 0.000910532 - 2.210893987
73 C3 Ryd(4d) 0.000374998 - 3.716876791
74 C3 Ryd(3d) 0.000286222 - 1.241042657
75 C3 Ryd(4d) 0.000171712 - 3.207224950
76 C3 Ryd(3d) 0.000575610 - 1.127456361
77 C3 Ryd(4d) 0.000051196 - 3.122012932
78 C3 Ryd(3d) 0.000803589 - 2.068403262
79 C3 Ryd(4d) 0.000750015 - 3.786713918
80 C3 Ryd(3d) 0.001851070 - 1.670159034
81 C3 Ryd(4d) 0.000071736 - 3.448702955
82 C4 Cor(1S) 1.998897874 - -10.085600153
83 C4 Val(2S) 0.909432866 - -0.190424004
84 C4 Ryd(3S) 0.000891139 - 1.294171123
85 C4 Ryd(4S) 0.000079129 - 1.562383341
86 C4 Ryd(5S) 0.000011129 - 20.925810550
87 C4 Val(2p) 1.076077639 - -0.116299954
88 C4 Ryd(4p) 0.006206548 - 1.299564901
89 C4 Ryd(3p) 0.000135462 - 0.844083964
90 C4 Ryd(5p) 0.000139847 - 3.341949424
91 C4 Val(2p) 1.102576473 - -0.113054325
92 C4 Ryd(4p) 0.006665755 - 1.255694771
93 C4 Ryd(3p) 0.000365495 - 0.727499420
94 C4 Ryd(5p) 0.000144114 - 3.379413129
95 C4 Val(2p) 1.050068181 - -0.154606014
96 C4 Ryd(3p) 0.000586430 - 0.556053103
97 C4 Ryd(4p) 0.000187061 - 0.581807016
98 C4 Ryd(5p) 0.000049022 - 2.530285851
99 C4 Ryd(3d) 0.001248660 - 2.087380490
100 C4 Ryd(4d) 0.000727629 - 3.691133578
101 C4 Ryd(3d) 0.000297555 - 1.023531469
102 C4 Ryd(4d) 0.000175024 - 3.350054828
103 C4 Ryd(3d) 0.000358740 - 1.065794079
104 C4 Ryd(4d) 0.000231668 - 3.337672716
105 C4 Ryd(3d) 0.000865899 - 2.056169951
106 C4 Ryd(4d) 0.000705924 - 3.743943992
107 C4 Ryd(3d) 0.001312763 - 1.628270400
108 C4 Ryd(4d) 0.000043060 - 3.520947733
109 C5 Cor(1S) 1.999080810 - -10.072327321
110 C5 Val(2S) 0.950769503 - -0.203275494
111 C5 Ryd(3S) 0.001449402 - 1.003692467
112 C5 Ryd(4S) 0.000081677 - 1.848928052
113 C5 Ryd(5S) 0.000015452 - 20.863410517
114 C5 Val(2p) 1.158264611 - -0.095364293
115 C5 Ryd(4p) 0.006165829 - 1.100240029
116 C5 Ryd(3p) 0.000301664 - 0.503633844
117 C5 Ryd(5p) 0.000107091 - 3.516202886
118 C5 Val(2p) 1.084203631 - -0.086506035
119 C5 Ryd(4p) 0.004688533 - 0.855813075
120 C5 Ryd(3p) 0.000385766 - 0.554016356
121 C5 Ryd(5p) 0.000161397 - 3.467482264
122 C5 Val(2p) 0.910585502 - -0.145422452
123 C5 Ryd(4p) 0.000648902 - 0.499263741
124 C5 Ryd(3p) 0.000349935 - 0.292568172
125 C5 Ryd(5p) 0.000023962 - 2.754778509
126 C5 Ryd(3d) 0.000836265 - 2.066753034
127 C5 Ryd(4d) 0.000710619 - 3.673409248
128 C5 Ryd(3d) 0.000450873 - 1.215710994
129 C5 Ryd(4d) 0.000089647 - 3.048173034
130 C5 Ryd(3d) 0.000253586 - 1.279780134
131 C5 Ryd(4d) 0.000127919 - 3.111473753
132 C5 Ryd(3d) 0.000947429 - 2.008318211
133 C5 Ryd(4d) 0.000531989 - 3.624030937
134 C5 Ryd(3d) 0.001434522 - 1.685084005
135 C5 Ryd(4d) 0.000051727 - 3.358095554
136 C6 Cor(1S) 1.999160607 - -10.071734667
137 C6 Val(2S) 0.952089491 - -0.207432728
138 C6 Ryd(3S) 0.001085493 - 1.444300794
139 C6 Ryd(4S) 0.000089128 - 2.851819104
140 C6 Ryd(5S) 0.000008385 - 19.144543872
141 C6 Val(2p) 1.056053729 - -0.088544188
142 C6 Ryd(4p) 0.004232881 - 0.820748133
143 C6 Ryd(3p) 0.000447635 - 0.478526141
144 C6 Ryd(5p) 0.000196256 - 3.384268886
145 C6 Val(2p) 1.178358835 - -0.097204737
146 C6 Ryd(4p) 0.006474047 - 1.129407879
147 C6 Ryd(3p) 0.000231895 - 0.320900377
148 C6 Ryd(5p) 0.000057763 - 3.427826283
149 C6 Val(2p) 0.991854949 - -0.149471790
150 C6 Ryd(4p) 0.000817415 - 0.494206204
151 C6 Ryd(3p) 0.000274362 - 0.300695021
152 C6 Ryd(5p) 0.000032548 - 2.712642202
153 C6 Ryd(3d) 0.000843839 - 2.069550156
154 C6 Ryd(4d) 0.000369618 - 3.552132423
155 C6 Ryd(3d) 0.000197164 - 1.374415091
156 C6 Ryd(4d) 0.000116075 - 3.063127118
157 C6 Ryd(3d) 0.000446952 - 1.251827008
158 C6 Ryd(4d) 0.000040274 - 2.961928226
159 C6 Ryd(3d) 0.000698035 - 2.144019731
160 C6 Ryd(4d) 0.000889564 - 3.597502502
161 C6 Ryd(3d) 0.001339798 - 1.763314233
162 C6 Ryd(4d) 0.000060682 - 3.291998431
163 H7 Val(1S) 0.779387008 - 0.019083271
164 H7 Ryd(2S) 0.000411648 - 1.052167528
165 H7 Ryd(3S) 0.000159181 - 1.983278109
166 H7 Ryd(2p) 0.000047474 - 2.545014906
167 H7 Ryd(2p) 0.000391810 - 2.870788673
168 H7 Ryd(2p) 0.000198293 - 1.886723939
169 H8 Val(1S) 0.761393177 - 0.033259961
170 H8 Ryd(2S) 0.000711849 - 1.229055280
171 H8 Ryd(3S) 0.000151466 - 1.760955442
172 H8 Ryd(2p) 0.000334823 - 2.815908915
173 H8 Ryd(2p) 0.000154459 - 2.662067619
174 H8 Ryd(2p) 0.000185583 - 1.906386500
175 C9 Cor(1S) 1.999309711 - -10.216741794
176 C9 Val(2S) 0.759578748 - -0.159271515
177 C9 Ryd(4S) 0.003498600 - 1.223800849
178 C9 Ryd(3S) 0.000163752 - 0.908457549
179 C9 Ryd(5S) 0.000056424 - 21.611285604
180 C9 Val(2p) 0.890813463 - -0.062133060
181 C9 Ryd(4p) 0.013995669 - 1.325912598
182 C9 Ryd(3p) 0.000598864 - 0.559476999
183 C9 Ryd(5p) 0.000143020 - 2.213717653
184 C9 Val(2p) 0.744221108 - -0.070392403
185 C9 Ryd(4p) 0.010806138 - 1.236047339
186 C9 Ryd(3p) 0.000477060 - 0.396563252
187 C9 Ryd(5p) 0.000262444 - 2.651477402
188 C9 Val(2p) 0.762050998 - -0.156896521
189 C9 Ryd(4p) 0.000845206 - 0.776957919
190 C9 Ryd(3p) 0.000598129 - 0.316002245
191 C9 Ryd(5p) 0.000147143 - 2.382232438
192 C9 Ryd(4d) 0.001381794 - 3.455129115
193 C9 Ryd(3d) 0.000109137 - 3.357037554
194 C9 Ryd(4d) 0.001257387 - 2.697558083
195 C9 Ryd(3d) 0.000097790 - 2.412285149
196 C9 Ryd(4d) 0.001371273 - 2.717922628
197 C9 Ryd(3d) 0.000063757 - 2.431124638
198 C9 Ryd(4d) 0.001936740 - 3.577509205
199 C9 Ryd(3d) 0.000102766 - 3.350216606
200 C9 Ryd(3d) 0.000363819 - 2.841116818
201 C9 Ryd(4d) 0.000293933 - 2.909778576
202 O10 Cor(1S) 1.999748384 - -18.984484150
203 O10 Val(2S) 1.682035899 - -0.967140644
204 O10 Ryd(3S) 0.000494393 - 1.480649495
205 O10 Ryd(4S) 0.000054386 - 2.616943422
206 O10 Ryd(5S) 0.000000149 - 48.945353381
207 O10 Val(2p) 1.654908474 - -0.360791153
208 O10 Ryd(3p) 0.001632964 - 0.891983283
209 O10 Ryd(4p) 0.000176226 - 1.312924990
210 O10 Ryd(5p) 0.000042243 - 5.189407558
211 O10 Val(2p) 1.511980245 - -0.366639700
212 O10 Ryd(3p) 0.001434501 - 0.443264032
213 O10 Ryd(4p) 0.000188815 - 1.279681926
214 O10 Ryd(5p) 0.000078750 - 5.082314635
215 O10 Val(2p) 1.821848018 - -0.363594378
216 O10 Ryd(3p) 0.001169618 - 0.411350831
217 O10 Ryd(4p) 0.000053220 - 1.050883848
218 O10 Ryd(5p) 0.000006788 - 4.745482750
219 O10 Ryd(3d) 0.003088158 - 1.754980597
220 O10 Ryd(4d) 0.000066825 - 6.899364330
221 O10 Ryd(3d) 0.002030501 - 1.365675025
222 O10 Ryd(4d) 0.000011088 - 6.667669025
223 O10 Ryd(3d) 0.002343733 - 1.511619001
224 O10 Ryd(4d) 0.000033844 - 6.771155459
225 O10 Ryd(3d) 0.006455231 - 1.973650127
226 O10 Ryd(4d) 0.000038294 - 6.985062542
227 O10 Ryd(3d) 0.003109834 - 1.706108902
228 O10 Ryd(4d) 0.000004837 - 6.822327040
229 H11 Val(1S) 0.499952202 - 0.069489465
230 H11 Ryd(2S) 0.001259652 - 1.382795474
231 H11 Ryd(3S) 0.000442610 - 1.458964208
232 H11 Ryd(2p) 0.000274048 - 2.784431562
233 H11 Ryd(2p) 0.000393981 - 2.140671468
234 H11 Ryd(2p) 0.000600821 - 1.862772082
235 O12 Cor(1S) 1.999740401 - -18.868686237
236 O12 Val(2S) 1.701964412 - -0.920452242
237 O12 Ryd(4S) 0.001603874 - 1.463691588
238 O12 Ryd(3S) 0.000170466 - 1.206734013
239 O12 Ryd(5S) 0.000000200 - 49.524223864
240 O12 Val(2p) 1.636852115 - -0.320350891
241 O12 Ryd(3p) 0.001043728 - 0.763060147
242 O12 Ryd(4p) 0.000082633 - 1.106055895
243 O12 Ryd(5p) 0.000058669 - 5.446417507
244 O12 Val(2p) 1.777371690 - -0.300843496
245 O12 Ryd(3p) 0.002954411 - 0.737629333
246 O12 Ryd(4p) 0.000118390 - 1.011778119
247 O12 Ryd(5p) 0.000021216 - 5.164880586
248 O12 Val(2p) 1.455162927 - -0.279320932
249 O12 Ryd(3p) 0.000468818 - 0.582204813
250 O12 Ryd(4p) 0.000050517 - 0.889005867
251 O12 Ryd(5p) 0.000008253 - 4.916639816
252 O12 Ryd(3d) 0.006946040 - 1.925116841
253 O12 Ryd(4d) 0.000051770 - 6.968469095
254 O12 Ryd(3d) 0.004684502 - 1.557888524
255 O12 Ryd(4d) 0.000031182 - 6.823175214
256 O12 Ryd(3d) 0.001560358 - 1.503166810
257 O12 Ryd(4d) 0.000012572 - 6.752556011
258 O12 Ryd(3d) 0.005910186 - 1.853615411
259 O12 Ryd(4d) 0.000069328 - 6.964621346
260 O12 Ryd(3d) 0.002194204 - 1.701228546
261 O12 Ryd(4d) 0.000009626 - 6.847097182
262 H13 Val(1S) 0.735511753 - 0.040030244
263 H13 Ryd(2S) 0.001330224 - 1.280822281
264 H13 Ryd(3S) 0.000167831 - 1.673253303
265 H13 Ryd(2p) 0.000059968 - 2.628853120
266 H13 Ryd(2p) 0.000397283 - 2.940596798
267 H13 Ryd(2p) 0.000168153 - 1.946765834
268 N14 Cor(1S) 1.999446543 - -14.423360231
269 N14 Val(2S) 1.090726436 - -0.544835802
270 N14 Ryd(4S) 0.004437651 - 1.252426425
271 N14 Ryd(3S) 0.000443535 - 0.933236428
272 N14 Ryd(5S) 0.000009935 - 35.260013858
273 N14 Val(2p) 1.144148233 - -0.310084351
274 N14 Ryd(4p) 0.012802300 - 0.997895445
275 N14 Ryd(3p) 0.000943626 - 0.660433232
276 N14 Ryd(5p) 0.000050786 - 4.369299023
277 N14 Val(2p) 1.057937892 - -0.295132364
278 N14 Ryd(4p) 0.016010554 - 1.085303915
279 N14 Ryd(3p) 0.000498238 - 0.619802608
280 N14 Ryd(5p) 0.000049046 - 4.446483883
281 N14 Val(2p) 1.158400376 - -0.337179585
282 N14 Ryd(4p) 0.001540160 - 0.659748057
283 N14 Ryd(3p) 0.000332806 - 0.551850122
284 N14 Ryd(5p) 0.000041585 - 3.638745788
285 N14 Ryd(3d) 0.004483248 - 2.423073100
286 N14 Ryd(4d) 0.000096849 - 4.964623529
287 N14 Ryd(3d) 0.002045861 - 1.772358092
288 N14 Ryd(4d) 0.000007957 - 4.435314054
289 N14 Ryd(3d) 0.003645153 - 1.828687004
290 N14 Ryd(4d) 0.000010414 - 4.430178736
291 N14 Ryd(3d) 0.004003952 - 2.474110541
292 N14 Ryd(4d) 0.000192076 - 5.037292921
293 N14 Ryd(3d) 0.000886396 - 1.977571013
294 N14 Ryd(4d) 0.000132282 - 4.614556873
295 O15 Cor(1S) 1.999793712 - -18.961188842
296 O15 Val(2S) 1.748275056 - -0.920703260
297 O15 Ryd(3S) 0.001470013 - 1.407560032
298 O15 Ryd(4S) 0.000153483 - 1.997302553
299 O15 Ryd(5S) 0.000000246 - 49.342108372
300 O15 Val(2p) 1.433884906 - -0.288151695
301 O15 Ryd(3p) 0.001450703 - 0.693215600
302 O15 Ryd(4p) 0.000142966 - 0.826874009
303 O15 Ryd(5p) 0.000055858 - 5.329958511
304 O15 Val(2p) 1.733039168 - -0.304811139
305 O15 Ryd(3p) 0.003156242 - 0.730291037
306 O15 Ryd(4p) 0.000183544 - 1.048806872
307 O15 Ryd(5p) 0.000036016 - 5.203504308
308 O15 Val(2p) 1.444004002 - -0.299453616
309 O15 Ryd(3p) 0.001537384 - 0.562244295
310 O15 Ryd(4p) 0.000193005 - 0.829776202
311 O15 Ryd(5p) 0.000003291 - 4.934503850
312 O15 Ryd(3d) 0.004226299 - 2.075082891
313 O15 Ryd(4d) 0.000036454 - 6.978383571
314 O15 Ryd(3d) 0.003357681 - 1.791579776
315 O15 Ryd(4d) 0.000032189 - 6.807275553
316 O15 Ryd(3d) 0.000722886 - 1.654028583
317 O15 Ryd(4d) 0.000008109 - 6.692692787
318 O15 Ryd(3d) 0.003545193 - 2.041796077
319 O15 Ryd(4d) 0.000034289 - 7.008088135
320 O15 Ryd(3d) 0.001244282 - 1.792420013
321 O15 Ryd(4d) 0.000011169 - 6.785896939
322 O16 Cor(1S) 1.999793230 - -18.960909556
323 O16 Val(2S) 1.747885561 - -0.920347405
324 O16 Ryd(3S) 0.001460043 - 1.449508251
325 O16 Ryd(4S) 0.000160143 - 2.011364899
326 O16 Ryd(5S) 0.000000236 - 49.330768125
327 O16 Val(2p) 1.890078929 - -0.312641928
328 O16 Ryd(3p) 0.003210611 - 0.766913896
329 O16 Ryd(4p) 0.000187956 - 1.036887744
330 O16 Ryd(5p) 0.000011221 - 5.137317629
331 O16 Val(2p) 1.276074221 - -0.279526835
332 O16 Ryd(3p) 0.001353099 - 0.671655004
333 O16 Ryd(4p) 0.000134426 - 0.864380736
334 O16 Ryd(5p) 0.000082642 - 5.417110294
335 O16 Val(2p) 1.441365600 - -0.299076163
336 O16 Ryd(3p) 0.001546180 - 0.565514302
337 O16 Ryd(4p) 0.000201369 - 0.830505839
338 O16 Ryd(5p) 0.000002978 - 4.932395169
339 O16 Ryd(3d) 0.003903376 - 2.019379800
340 O16 Ryd(4d) 0.000049441 - 7.005106377
341 O16 Ryd(3d) 0.000097168 - 1.580656388
342 O16 Ryd(4d) 0.000005674 - 6.633479791
343 O16 Ryd(3d) 0.004002517 - 1.866479243
344 O16 Ryd(4d) 0.000034851 - 6.866496535
345 O16 Ryd(3d) 0.003898672 - 2.105196262
346 O16 Ryd(4d) 0.000021015 - 6.986716652
347 O16 Ryd(3d) 0.001254756 - 1.794566407
348 O16 Ryd(4d) 0.000011171 - 6.788322512
349 H17 Val(1S) 0.752347022 - 0.029153338
350 H17 Ryd(2S) 0.000949304 - 1.246552677
351 H17 Ryd(3S) 0.000154277 - 1.685410977
352 H17 Ryd(2p) 0.000377037 - 2.854514478
353 H17 Ryd(2p) 0.000089413 - 2.638348282
354 H17 Ryd(2p) 0.000160834 - 1.926894655

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.32%)p1.91(65.54%)d0.00(0.14%) 0.977126961 - -0.103222640
2 BD(1)C2(C1) 2s(38.08%)p1.62(61.84%)d0.00(0.07%) 1.020739026 - -0.127594715
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.926151296 - -0.149638800
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.074109968 - -0.170176702
5 BD(1)C1(C6) 1s(36.10%)p1.77(63.79%)d0.00(0.11%) 1.005837468 - -0.107979419
6 BD(1)C6(C1) 6s(35.28%)p1.83(64.60%)d0.00(0.11%) 0.985270347 - -0.101119108
7 BD(1)C1(H17) 1s(29.44%)p2.40(70.52%)d0.00(0.04%) 1.236388744 - -0.183133008
8 BD(1)H17(C1) 17s(99.95%)p0.00(0.05%) 0.752712859 - 0.031826966
9 BD(1)C2(C3) 2s(38.13%)p1.62(61.79%)d0.00(0.07%) 1.014458668 - -0.122318933
10 BD(1)C3(C2) 3s(34.64%)p1.88(65.23%)d0.00(0.14%) 0.982196333 - -0.103784320
11 BD(1)C2(N14) 2s(23.63%)p3.23(76.26%)d0.00(0.10%) 0.804368525 - -0.145739216
12 BD(1)N14(C2) 14s(35.72%)p1.80(64.22%)d0.00(0.06%) 1.290353385 - -0.438020496
13 BD(1)C3(C4) 3s(35.52%)p1.81(64.37%)d0.00(0.11%) 0.983284935 - -0.097068924
14 BD(1)C4(C3) 4s(35.38%)p1.82(64.54%)d0.00(0.08%) 1.010084604 - -0.116405908
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.914868674 - -0.148331844
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.050280539 - -0.154144663
17 BD(1)C3(H13) 3s(29.70%)p2.37(70.26%)d0.00(0.04%) 1.251316835 - -0.187123878
18 BD(1)H13(C3) 13s(99.96%)p0.00(0.04%) 0.735849317 - 0.042958103
19 BD(1)C4(C5) 4s(35.03%)p1.85(64.89%)d0.00(0.08%) 1.023689682 - -0.119123482
20 BD(1)C5(C4) 5s(34.87%)p1.86(65.02%)d0.00(0.12%) 0.970991005 - -0.091327683
21 BD(1)C4(C9) 4s(29.47%)p2.39(70.45%)d0.00(0.07%) 1.057925912 - -0.172026683
22 BD(1)C9(C4) 9s(38.54%)p1.59(61.41%)d0.00(0.06%) 0.984529985 - -0.143796097
23 BD(1)C5(C6) 5s(35.96%)p1.78(63.93%)d0.00(0.11%) 0.998820746 - -0.102574588
24 BD(1)C6(C5) 6s(35.72%)p1.80(64.17%)d0.00(0.11%) 0.995266907 - -0.101432483
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.911210096 - -0.145225214
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.992688448 - -0.149989203
27 BD(1)C5(H8) 5s(29.04%)p2.44(70.91%)d0.00(0.05%) 1.229631645 - -0.173606129
28 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.761742485 - 0.035645327
29 BD(1)C6(H7) 6s(28.87%)p2.46(71.09%)d0.00(0.04%) 1.213125753 - -0.172136988
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.779727243 - 0.021092721
31 BD(1)C9(O10) 9s(27.23%)p2.67(72.66%)d0.00(0.11%) 0.703192799 - -0.109354381
32 BD(1)O10(C9) 10s(33.40%)p1.98(66.29%)d0.01(0.31%) 1.388539411 - -0.540417697
33 BD(1)C9(O12) 9s(34.08%)p1.93(65.82%)d0.00(0.10%) 0.712357534 - -0.012684933
34 BD(1)O12(C9) 12s(40.91%)p1.43(58.57%)d0.01(0.52%) 1.301459993 - -0.516624073
35 BD(2)C9(O12) 9s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.763169438 - -0.155725398
36 BD(2)O12(C9) 12s(0.00%)p1.00(99.60%)d0.00(0.40%) 1.461205744 - -0.281932199
37 BD(1)O10(H11) 10s(21.55%)p3.62(78.11%)d0.02(0.34%) 1.496012643 - -0.496679377
38 BD(1)H11(O10) 11s(99.96%)p0.00(0.04%) 0.500128228 - 0.077811093
39 BD(1)N14(O15) 14s(32.03%)p2.12(67.88%)d0.00(0.09%) 1.006612849 - -0.349294400
40 BD(1)O15(N14) 15s(24.90%)p3.00(74.68%)d0.02(0.42%) 1.045369571 - -0.362429256
41 BD(1)N14(O16) 14s(32.07%)p2.12(67.84%)d0.00(0.09%) 1.006561194 - -0.349018324
42 BD(1)O16(N14) 16s(24.93%)p2.99(74.65%)d0.02(0.42%) 1.045135049 - -0.362172903
43 BD(2)N14(O16) 14s(0.00%)p1.00(99.79%)d0.00(0.21%) 1.157873962 - -0.334534817
44 BD(2)O16(N14) 16s(0.00%)p1.00(99.70%)d0.00(0.30%) 1.445214848 - -0.299646970
45 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999036749 - -10.076257852
46 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998759860 - -10.123410698
47 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998959375 - -10.073861461
48 CR(1)C4 s(100.00%) 1.998898236 - -10.085718332
49 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999083084 - -10.072537878
50 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999163074 - -10.071932393
51 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999314028 - -10.216611418
52 CR(1)O10 s(100.00%)p0.00(0.00%) 1.999747896 - -18.985043808
53 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999738575 - -18.870087320
54 CR(1)N14 s(100.00%) 1.999447141 - -14.423090023
55 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999792512 - -18.962206937
56 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999792033 - -18.961931507
57 LP(1)O10 s(44.96%)p1.22(54.90%)d0.00(0.13%) 1.978100430 - -0.656770887
58 LP(2)O10 s(0.00%)p1.00(99.77%)d0.00(0.23%) 1.826447202 - -0.366175386
59 LP(1)O12 s(59.06%)p0.69(40.85%)d0.00(0.10%) 1.980103910 - -0.727212686
60 LP(2)O12 s(0.03%)p99.99(99.64%)d11.48(0.33%) 1.851421230 - -0.294815005
61 LP(1)O15 s(74.99%)p0.33(24.98%)d0.00(0.03%) 1.981442251 - -0.823798328
62 LP(2)O15 s(0.12%)p99.99(99.69%)d1.58(0.19%) 1.899681295 - -0.316401276
63 LP(3)O15 s(0.00%)p1.00(99.73%)d0.00(0.27%) 1.448148429 - -0.301204862
64 LP(1)O16 s(74.96%)p0.33(25.01%)d0.00(0.03%) 1.981422262 - -0.823308698
65 LP(2)O16 s(0.12%)p99.99(99.68%)d1.57(0.19%) 1.898788898 - -0.316021134
66 RY*(1)C1 s(1.03%)p88.18(90.80%)d7.93(8.17%) 0.006625443 - 1.225535851
67 RY*(2)C1 s(0.28%)p99.99(96.41%)d11.84(3.31%) 0.003207747 - 1.000978454
68 RY*(3)C1 s(0.00%)p1.00(85.01%)d0.18(14.99%) 0.001428294 - 0.465483755
69 RY*(4)C1 s(43.59%)p0.08(3.56%)d1.21(52.85%) 0.000925047 - 1.762739325
70 RY*(5)C1 s(2.02%)p28.67(57.94%)d19.81(40.04%) 0.000571341 - 1.641127210
71 RY*(6)C1 s(0.00%)p1.00(1.03%)d95.86(98.97%) 0.000428320 - 2.504583011
72 RY*(7)C1 s(10.85%)p5.25(57.02%)d2.96(32.13%) 0.000316361 - 2.228559523
73 RY*(8)C1 s(41.25%)p0.63(26.09%)d0.79(32.66%) 0.000189008 - 1.613420551
74 RY*(9)C1 s(7.64%)p0.96(7.32%)d11.13(85.04%) 0.000148147 - 1.733313470
75 RY*(10)C1 s(27.34%)p2.16(58.95%)d0.50(13.71%) 0.000098227 - 3.081713760
76 RY*(11)C1 s(0.00%)p1.00(15.70%)d5.37(84.30%) 0.000083029 - 1.014766283
77 RY*(12)C1 s(9.93%)p2.42(24.07%)d6.65(66.00%) 0.000061989 - 2.624937880
78 RY*(13)C1 s(0.00%)p1.00(82.66%)d0.21(17.34%) 0.000049669 - 0.866006711
79 RY*(14)C1 s(10.79%)p1.35(14.61%)d6.91(74.60%) 0.000019139 - 4.240781727
80 RY*(15)C1 s(46.78%)p0.85(39.97%)d0.28(13.25%) 0.000011657 - 1.730031522
81 RY*(16)C1 s(0.00%)p1.00(8.24%)d11.14(91.76%) 0.000000396 - 2.742472017
82 RY*(17)C1 s(0.00%)p1.00(97.56%)d0.03(2.44%) 0.000000085 - 2.623640325
83 RY*(18)C1 s(4.93%)p18.24(89.91%)d1.05(5.16%) 0.000008133 - 3.068642553
84 RY*(19)C1 s(0.00%)p1.00(9.86%)d9.15(90.14%) 0.000000416 - 1.976609711
85 RY*(20)C1 s(4.18%)p7.48(31.21%)d15.48(64.61%) 0.000009400 - 2.694833522
86 RY*(21)C1 s(89.17%)p0.02(2.11%)d0.10(8.72%) 0.000002733 - 17.855784982
87 RY*(22)C1 s(0.37%)p0.50(0.18%)d99.99(99.45%) 0.000002719 - 3.487158139
88 RY*(1)C2 s(0.01%)p1.00(98.77%)d0.01(1.22%) 0.007071929 - 1.500166370
89 RY*(2)C2 s(0.47%)p99.99(90.32%)d19.61(9.21%) 0.006776769 - 1.013615331
90 RY*(3)C2 s(76.93%)p0.07(5.16%)d0.23(17.92%) 0.000857293 - 1.492709551
91 RY*(4)C2 s(0.00%)p1.00(77.97%)d0.28(22.03%) 0.000700562 - 1.027353306
92 RY*(5)C2 s(1.22%)p28.43(34.59%)d52.77(64.20%) 0.000665874 - 2.758368051
93 RY*(6)C2 s(0.00%)p1.00(22.43%)d3.46(77.57%) 0.000573846 - 1.640668970
94 RY*(7)C2 s(5.68%)p0.62(3.51%)d15.99(90.81%) 0.000536408 - 2.360539343
95 RY*(8)C2 s(0.00%)p1.00(14.50%)d5.90(85.50%) 0.000460875 - 1.624299562
96 RY*(9)C2 s(0.55%)p67.27(37.02%)d99.99(62.43%) 0.000408640 - 1.630313379
97 RY*(10)C2 s(3.99%)p3.83(15.27%)d20.26(80.75%) 0.000167333 - 2.490413777
98 RY*(11)C2 s(26.83%)p0.28(7.44%)d2.45(65.74%) 0.000137651 - 2.128933951
99 RY*(12)C2 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000122035 - 2.028442693
100 RY*(13)C2 s(26.34%)p2.43(64.08%)d0.36(9.58%) 0.000101563 - 3.075449865
101 RY*(14)C2 s(1.80%)p50.17(90.07%)d4.53(8.14%) 0.000070619 - 2.936285289
102 RY*(15)C2 s(41.12%)p0.88(36.05%)d0.56(22.83%) 0.000072458 - 2.834251722
103 RY*(16)C2 s(6.56%)p4.81(31.54%)d9.44(61.90%) 0.000033048 - 3.728979961
104 RY*(17)C2 s(0.00%)p1.00(98.73%)d0.01(1.27%) 0.000000562 - 2.658425038
105 RY*(18)C2 s(90.86%)p0.04(3.65%)d0.06(5.49%) 0.000008652 - 16.862072771
106 RY*(19)C2 s(11.46%)p6.89(78.95%)d0.84(9.59%) 0.000008303 - 2.013477485
107 RY*(20)C2 s(0.00%)p1.00(58.43%)d0.71(41.57%) 0.000001009 - 0.949702500
108 RY*(21)C2 s(0.00%)p1.00(27.54%)d2.63(72.46%) 0.000004314 - 2.552670423
109 RY*(22)C2 s(6.35%)p0.58(3.69%)d14.17(89.96%) 0.000007532 - 3.171563009
110 RY*(1)C3 s(0.65%)p99.99(92.09%)d11.10(7.26%) 0.006808499 - 1.148822421
111 RY*(2)C3 s(0.43%)p99.99(97.83%)d4.00(1.74%) 0.004054108 - 1.040268958
112 RY*(3)C3 s(0.00%)p1.00(89.99%)d0.11(10.01%) 0.001643856 - 0.379372037
113 RY*(4)C3 s(46.66%)p0.10(4.51%)d1.05(48.83%) 0.000941991 - 2.068409055
114 RY*(5)C3 s(5.38%)p12.03(64.66%)d5.57(29.96%) 0.000555560 - 1.743802484
115 RY*(6)C3 s(6.13%)p4.70(28.78%)d10.62(65.09%) 0.000455851 - 1.835117862
116 RY*(7)C3 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000443781 - 2.520697216
117 RY*(8)C3 s(7.31%)p8.73(63.78%)d3.96(28.91%) 0.000303138 - 1.750517365
118 RY*(9)C3 s(40.89%)p0.66(27.08%)d0.78(32.03%) 0.000201775 - 1.217198210
119 RY*(10)C3 s(3.96%)p4.94(19.57%)d19.31(76.47%) 0.000179244 - 2.011380597
120 RY*(11)C3 s(0.00%)p1.00(30.24%)d2.31(69.76%) 0.000154014 - 0.976124724
121 RY*(12)C3 s(0.00%)p1.00(46.52%)d1.15(53.48%) 0.000098039 - 1.062488418
122 RY*(13)C3 s(3.01%)p23.16(69.73%)d9.05(27.25%) 0.000086954 - 2.619235238
123 RY*(14)C3 s(0.00%)p1.00(31.50%)d2.17(68.50%) 0.000051445 - 1.367153026
124 RY*(15)C3 s(14.26%)p0.99(14.16%)d5.02(71.58%) 0.000049662 - 3.690077561
125 RY*(16)C3 s(46.65%)p0.88(41.24%)d0.26(12.11%) 0.000045573 - 3.178299804
126 RY*(17)C3 s(12.83%)p1.69(21.71%)d5.10(65.46%) 0.000023973 - 3.926774014
127 RY*(18)C3 s(26.81%)p1.84(49.24%)d0.89(23.95%) 0.000012135 - 2.920941438
128 RY*(19)C3 s(0.00%)p1.00(96.50%)d0.04(3.50%) 0.000001264 - 2.801407786
129 RY*(20)C3 s(0.00%)p1.00(4.98%)d19.08(95.02%) 0.000000005 - 3.208580890
130 RY*(21)C3 s(82.80%)p0.06(5.27%)d0.14(11.93%) 0.000005877 - 18.328872768
131 RY*(22)C3 s(2.38%)p0.20(0.48%)d40.87(97.15%) 0.000003421 - 3.491553133
132 RY*(1)C4 s(0.24%)p99.99(93.64%)d26.05(6.13%) 0.006958914 - 1.308657841
133 RY*(2)C4 s(0.80%)p99.99(92.79%)d7.98(6.41%) 0.005727959 - 1.304983184
134 RY*(3)C4 s(37.69%)p0.17(6.30%)d1.49(56.01%) 0.001051858 - 2.093573139
135 RY*(4)C4 s(0.00%)p1.00(76.74%)d0.30(23.26%) 0.000733010 - 0.702568837
136 RY*(5)C4 s(10.59%)p1.10(11.67%)d7.34(77.74%) 0.000687457 - 2.438619541
137 RY*(6)C4 s(26.38%)p1.03(27.30%)d1.76(46.32%) 0.000566403 - 2.161995406
138 RY*(7)C4 s(0.00%)p1.00(4.45%)d21.45(95.55%) 0.000491870 - 1.809031072
139 RY*(8)C4 s(17.25%)p2.89(49.84%)d1.91(32.92%) 0.000413582 - 1.562022396
140 RY*(9)C4 s(0.00%)p1.00(8.65%)d10.55(91.35%) 0.000258141 - 2.124070360
141 RY*(10)C4 s(0.00%)p1.00(7.03%)d13.23(92.97%) 0.000163033 - 2.222618255
142 RY*(11)C4 s(6.54%)p4.57(29.91%)d9.71(63.55%) 0.000166647 - 2.995107075
143 RY*(12)C4 s(22.23%)p0.54(12.08%)d2.96(65.69%) 0.000104898 - 2.455880733
144 RY*(13)C4 s(13.03%)p4.85(63.22%)d1.82(23.75%) 0.000075964 - 3.278850309
145 RY*(14)C4 s(7.89%)p6.98(55.04%)d4.70(37.07%) 0.000069175 - 2.137979566
146 RY*(15)C4 s(14.37%)p3.60(51.70%)d2.36(33.93%) 0.000039790 - 3.186896188
147 RY*(16)C4 s(41.60%)p0.58(24.27%)d0.82(34.13%) 0.000041195 - 2.591842220
148 RY*(17)C4 s(0.00%)p1.00(29.35%)d2.41(70.65%) 0.000025489 - 2.278949541
149 RY*(18)C4 s(2.32%)p32.50(75.36%)d9.63(22.33%) 0.000018114 - 1.223391577
150 RY*(19)C4 s(93.22%)p0.06(5.72%)d0.01(1.06%) 0.000004449 - 19.261031596
151 RY*(20)C4 s(0.00%)p1.00(90.42%)d0.11(9.58%) 0.000001152 - 0.736757231
152 RY*(21)C4 s(0.00%)p1.00(83.36%)d0.20(16.64%) 0.000000446 - 2.570742415
153 RY*(22)C4 s(5.97%)p0.22(1.30%)d15.54(92.73%) 0.000002565 - 3.345481961
154 RY*(1)C5 s(1.18%)p77.70(91.52%)d6.20(7.31%) 0.006644661 - 1.260430144
155 RY*(2)C5 s(0.78%)p99.99(94.91%)d5.55(4.31%) 0.002535405 - 1.048261556
156 RY*(3)C5 s(45.35%)p0.13(5.75%)d1.08(48.89%) 0.000985481 - 1.789652164
157 RY*(4)C5 s(0.00%)p1.00(74.15%)d0.35(25.85%) 0.000791898 - 0.527031148
158 RY*(5)C5 s(3.94%)p9.33(36.78%)d15.03(59.27%) 0.000690143 - 2.188593625
159 RY*(6)C5 s(0.00%)p1.00(0.59%)d99.99(99.41%) 0.000391539 - 2.711457420
160 RY*(7)C5 s(24.60%)p0.88(21.75%)d2.18(53.65%) 0.000300935 - 1.437566004
161 RY*(8)C5 s(15.82%)p4.73(74.76%)d0.60(9.42%) 0.000160440 - 1.221487546
162 RY*(9)C5 s(15.14%)p1.73(26.16%)d3.88(58.71%) 0.000154040 - 2.346337756
163 RY*(10)C5 s(0.00%)p1.00(55.90%)d0.79(44.10%) 0.000089353 - 0.941893105
164 RY*(11)C5 s(19.23%)p1.86(35.68%)d2.34(45.08%) 0.000076292 - 2.244986583
165 RY*(12)C5 s(18.68%)p1.93(36.06%)d2.42(45.26%) 0.000054498 - 4.077460225
166 RY*(13)C5 s(0.00%)p1.00(39.11%)d1.56(60.89%) 0.000042614 - 0.886024858
167 RY*(14)C5 s(19.31%)p1.08(20.95%)d3.09(59.74%) 0.000017484 - 3.438618077
168 RY*(15)C5 s(6.55%)p2.21(14.50%)d12.04(78.94%) 0.000017933 - 3.510641957
169 RY*(16)C5 s(21.75%)p2.51(54.61%)d1.09(23.64%) 0.000009844 - 1.228900068
170 RY*(17)C5 s(0.00%)p1.00(94.39%)d0.06(5.61%) 0.000000480 - 2.722178813
171 RY*(18)C5 s(12.93%)p5.95(76.96%)d0.78(10.11%) 0.000008499 - 2.752274858
172 RY*(19)C5 s(84.83%)p0.10(8.08%)d0.08(7.09%) 0.000003765 - 18.347166998
173 RY*(20)C5 s(0.00%)p1.00(26.02%)d2.84(73.98%) 0.000002119 - 2.044257282
174 RY*(21)C5 s(0.00%)p1.00(9.90%)d9.10(90.10%) 0.000002227 - 2.368708473
175 RY*(22)C5 s(10.04%)p0.17(1.67%)d8.79(88.29%) 0.000002020 - 3.219306051
176 RY*(1)C6 s(0.10%)p99.99(86.85%)d99.99(13.05%) 0.006048148 - 1.252305568
177 RY*(2)C6 s(0.13%)p99.99(99.83%)d0.30(0.04%) 0.002118110 - 1.272228897
178 RY*(3)C6 s(0.00%)p1.00(76.55%)d0.31(23.45%) 0.000675473 - 0.446606624
179 RY*(4)C6 s(11.59%)p3.92(45.39%)d3.71(43.02%) 0.000622287 - 1.704307795
180 RY*(5)C6 s(45.51%)p0.33(14.94%)d0.87(39.54%) 0.000569960 - 1.961526380
181 RY*(6)C6 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000315484 - 2.692642073
182 RY*(7)C6 s(35.86%)p0.52(18.64%)d1.27(45.50%) 0.000167271 - 2.343250117
183 RY*(8)C6 s(43.52%)p0.07(3.00%)d1.23(53.49%) 0.000119762 - 2.691198848
184 RY*(9)C6 s(9.33%)p1.67(15.53%)d8.06(75.14%) 0.000089616 - 2.642656991
185 RY*(10)C6 s(0.00%)p1.00(27.83%)d2.59(72.17%) 0.000073239 - 1.136966302
186 RY*(11)C6 s(1.62%)p8.03(13.01%)d52.73(85.37%) 0.000041705 - 2.299726601
187 RY*(12)C6 s(3.09%)p30.20(93.25%)d1.19(3.67%) 0.000040179 - 2.875525262
188 RY*(13)C6 s(0.00%)p1.00(8.06%)d11.41(91.94%) 0.000026440 - 1.596137024
189 RY*(14)C6 s(0.17%)p99.99(45.92%)d99.99(53.91%) 0.000013498 - 2.282335421
190 RY*(15)C6 s(3.29%)p24.51(80.65%)d4.88(16.05%) 0.000009483 - 0.819988384
191 RY*(16)C6 s(10.01%)p7.40(74.03%)d1.59(15.96%) 0.000010033 - 3.096362169
192 RY*(17)C6 s(37.02%)p0.13(4.85%)d1.57(58.13%) 0.000005575 - 3.467363896
193 RY*(18)C6 s(0.00%)p1.00(1.24%)d79.95(98.76%) 0.000000037 - 3.283927798
194 RY*(19)C6 s(0.00%)p1.00(93.58%)d0.07(6.42%) 0.000000353 - 2.669822348
195 RY*(20)C6 s(0.00%)p1.00(92.69%)d0.08(7.31%) 0.000000265 - 0.333256115
196 RY*(21)C6 s(95.13%)p0.03(3.06%)d0.02(1.81%) 0.000004886 - 17.198053078
197 RY*(22)C6 s(3.75%)p0.32(1.19%)d25.34(95.06%) 0.000001091 - 3.495734190
198 RY*(1)H7 s(98.04%)p0.02(1.96%) 0.000419111 - 1.156876698
199 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000198293 - 1.886723939
200 RY*(3)H7 s(94.42%)p0.06(5.58%) 0.000167389 - 2.118540235
201 RY*(4)H7 s(0.28%)p99.99(99.72%) 0.000046830 - 2.540939409
202 RY*(5)H7 s(7.30%)p12.70(92.70%) 0.000036548 - 2.632883423
203 RY*(1)H8 s(97.78%)p0.02(2.22%) 0.000727973 - 1.284820180
204 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000185583 - 1.906386500
205 RY*(3)H8 s(83.65%)p0.20(16.35%) 0.000173033 - 2.128337807
206 RY*(4)H8 s(4.40%)p21.73(95.60%) 0.000063200 - 2.598240739
207 RY*(5)H8 s(14.22%)p6.03(85.78%) 0.000039083 - 2.454203163
208 RY*(1)C9 s(4.46%)p21.39(95.46%)d0.02(0.08%) 0.017976611 - 1.223022023
209 RY*(2)C9 s(5.84%)p12.21(71.27%)d3.92(22.90%) 0.006395542 - 1.633907387
210 RY*(3)C9 s(34.61%)p0.65(22.59%)d1.24(42.80%) 0.002302632 - 2.042742170
211 RY*(4)C9 s(0.00%)p1.00(5.26%)d17.99(94.74%) 0.002182633 - 2.544166697
212 RY*(5)C9 s(0.00%)p1.00(15.63%)d5.40(84.37%) 0.001049092 - 1.743069583
213 RY*(6)C9 s(1.95%)p13.48(26.25%)d36.85(71.80%) 0.000803441 - 2.662842515
214 RY*(7)C9 s(42.43%)p0.98(41.72%)d0.37(15.86%) 0.000735566 - 1.265647246
215 RY*(8)C9 s(14.95%)p2.36(35.27%)d3.33(49.78%) 0.000264398 - 3.079604314
216 RY*(9)C9 s(12.56%)p4.64(58.28%)d2.32(29.16%) 0.000137107 - 3.428376541
217 RY*(10)C9 s(68.45%)p0.02(1.21%)d0.44(30.35%) 0.000036251 - 15.502336503
218 RY*(11)C9 s(2.58%)p23.84(61.62%)d13.85(35.80%) 0.000021309 - 1.591887859
219 RY*(12)C9 s(0.00%)p1.00(83.36%)d0.20(16.64%) 0.000027290 - 0.840992646
220 RY*(13)C9 s(66.76%)p0.04(2.95%)d0.45(30.28%) 0.000008447 - 2.227943266
221 RY*(14)C9 s(6.81%)p1.41(9.63%)d12.26(83.56%) 0.000005425 - 4.050738997
222 RY*(15)C9 s(0.43%)p99.99(94.08%)d12.70(5.48%) 0.000006464 - 1.809485160
223 RY*(16)C9 s(13.55%)p5.10(69.08%)d1.28(17.37%) 0.000012873 - 2.127527986
224 RY*(17)C9 s(0.00%)p1.00(96.83%)d0.03(3.17%) 0.000001150 - 0.306337876
225 RY*(18)C9 s(0.00%)p1.00(0.38%)d99.99(99.62%) 0.000001573 - 2.719634969
226 RY*(19)C9 s(0.00%)p1.00(98.16%)d0.02(1.84%) 0.000000022 - 2.732342582
227 RY*(20)C9 s(12.40%)p0.28(3.51%)d6.78(84.08%) 0.000008101 - 4.395762948
228 RY*(21)C9 s(0.00%)p1.00(0.55%)d99.99(99.45%) 0.000000486 - 2.846367624
229 RY*(22)C9 s(12.37%)p0.58(7.19%)d6.51(80.44%) 0.000004678 - 4.549610262
230 RY*(1)O10 s(8.54%)p10.16(86.72%)d0.56(4.74%) 0.001881574 - 1.021785713
231 RY*(2)O10 s(0.00%)p1.00(92.37%)d0.08(7.63%) 0.000849847 - 0.807163021
232 RY*(3)O10 s(10.94%)p3.68(40.32%)d4.45(48.73%) 0.000767800 - 1.408395411
233 RY*(4)O10 s(3.63%)p16.88(61.20%)d9.70(35.18%) 0.000238247 - 1.086137785
234 RY*(5)O10 s(0.00%)p1.00(5.11%)d18.59(94.89%) 0.000183280 - 1.497250016
235 RY*(6)O10 s(27.50%)p0.80(22.10%)d1.83(50.40%) 0.000124731 - 1.919153833
236 RY*(7)O10 s(12.86%)p4.72(60.70%)d2.06(26.44%) 0.000070020 - 1.948634446
237 RY*(8)O10 s(26.80%)p1.86(49.90%)d0.87(23.30%) 0.000020686 - 2.828727405
238 RY*(9)O10 s(0.00%)p1.00(79.19%)d0.26(20.81%) 0.000016283 - 1.033365987
239 RY*(10)O10 s(3.82%)p4.40(16.82%)d20.77(79.36%) 0.000018198 - 2.156291741
240 RY*(11)O10 s(1.06%)p79.61(84.15%)d14.00(14.80%) 0.000001670 - 4.705135012
241 RY*(12)O10 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000085 - 4.871942661
242 RY*(13)O10 s(87.04%)p0.06(5.54%)d0.09(7.42%) 0.000003532 - 2.668882343
243 RY*(14)O10 s(1.07%)p11.56(12.38%)d80.81(86.55%) 0.000000937 - 5.508162774
244 RY*(15)O10 s(0.02%)p99.99(84.49%)d99.99(15.49%) 0.000002746 - 4.453012674
245 RY*(16)O10 s(0.00%)p1.00(0.58%)d99.99(99.42%) 0.000000001 - 6.468770453
246 RY*(17)O10 s(0.00%)p1.00(17.94%)d4.57(82.06%) 0.000000087 - 1.429854906
247 RY*(18)O10 s(0.00%)p1.00(5.08%)d18.69(94.92%) 0.000000024 - 6.418069903
248 RY*(19)O10 s(16.41%)p4.49(73.69%)d0.60(9.90%) 0.000006757 - 1.312168811
249 RY*(20)O10 s(0.11%)p21.08(2.33%)d99.99(97.56%) 0.000000784 - 6.681063761
250 RY*(21)O10 s(99.83%)p0.00(0.09%)d0.00(0.08%) 0.000000039 - 48.947746714
251 RY*(22)O10 s(0.46%)p0.60(0.27%)d99.99(99.27%) 0.000000508 - 6.738573960
252 RY*(1)H11 s(90.00%)p0.11(10.00%) 0.001398152 - 1.588492936
253 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000600821 - 1.862772082
254 RY*(3)H11 s(73.92%)p0.35(26.08%) 0.000517738 - 1.428645056
255 RY*(4)H11 s(29.22%)p2.42(70.78%) 0.000263688 - 2.123289557
256 RY*(5)H11 s(6.90%)p13.49(93.10%) 0.000014686 - 2.618113536
257 RY*(1)O12 s(17.90%)p4.40(78.70%)d0.19(3.40%) 0.003500515 - 1.093168614
258 RY*(2)O12 s(0.00%)p1.00(87.99%)d0.14(12.01%) 0.000533706 - 1.199381603
259 RY*(3)O12 s(54.15%)p0.36(19.75%)d0.48(26.11%) 0.000325892 - 1.280344368
260 RY*(4)O12 s(0.00%)p1.00(8.97%)d10.15(91.03%) 0.000220636 - 1.510310030
261 RY*(5)O12 s(25.99%)p1.56(40.48%)d1.29(33.53%) 0.000182831 - 1.375446291
262 RY*(6)O12 s(5.82%)p10.51(61.11%)d5.69(33.08%) 0.000157166 - 1.316469899
263 RY*(7)O12 s(22.46%)p1.94(43.47%)d1.52(34.07%) 0.000141128 - 2.313211576
264 RY*(8)O12 s(10.08%)p4.52(45.52%)d4.40(44.40%) 0.000067002 - 1.657610850
265 RY*(9)O12 s(3.57%)p14.11(50.42%)d12.87(46.00%) 0.000040262 - 2.108992155
266 RY*(10)O12 s(0.00%)p1.00(90.10%)d0.11(9.90%) 0.000018652 - 0.994536337
267 RY*(11)O12 s(7.27%)p7.58(55.08%)d5.18(37.65%) 0.000014258 - 1.555259659
268 RY*(12)O12 s(0.00%)p1.00(99.79%)d0.00(0.21%) 0.000000036 - 4.942987698
269 RY*(13)O12 s(0.66%)p99.99(95.70%)d5.49(3.64%) 0.000001329 - 4.872768835
270 RY*(14)O12 s(0.20%)p10.45(2.13%)d99.99(97.67%) 0.000000619 - 6.756552414
271 RY*(15)O12 s(0.00%)p1.00(3.82%)d25.21(96.18%) 0.000000227 - 1.540957949
272 RY*(16)O12 s(0.00%)p1.00(8.14%)d11.29(91.86%) 0.000000088 - 6.304586374
273 RY*(17)O12 s(50.98%)p0.46(23.34%)d0.50(25.69%) 0.000004954 - 1.528521790
274 RY*(18)O12 s(0.00%)p1.00(1.59%)d61.75(98.41%) 0.000000039 - 6.534488330
275 RY*(19)O12 s(0.90%)p90.32(81.13%)d20.01(17.98%) 0.000001760 - 4.249196184
276 RY*(20)O12 s(0.05%)p52.05(2.84%)d99.99(97.10%) 0.000001788 - 6.357318942
277 RY*(21)O12 s(99.91%)p0.00(0.08%)d0.00(0.02%) 0.000000027 - 49.500158426
278 RY*(22)O12 s(0.06%)p19.96(1.21%)d99.99(98.73%) 0.000000123 - 6.718005688
279 RY*(1)H13 s(99.99%)p0.00(0.01%) 0.001332802 - 1.283973564
280 RY*(2)H13 s(88.09%)p0.14(11.91%) 0.000184932 - 1.938379047
281 RY*(3)H13 s(0.00%)p1.00(100.00%) 0.000168153 - 1.946765834
282 RY*(4)H13 s(8.47%)p10.81(91.53%) 0.000046646 - 2.699703535
283 RY*(5)H13 s(3.50%)p27.57(96.50%) 0.000053362 - 2.598541497
284 RY*(1)N14 s(0.00%)p1.00(98.25%)d0.02(1.75%) 0.017020674 - 1.140127341
285 RY*(2)N14 s(6.52%)p9.31(60.71%)d5.03(32.77%) 0.009600471 - 1.248724890
286 RY*(3)N14 s(0.00%)p1.00(0.28%)d99.99(99.72%) 0.006789178 - 1.809041393
287 RY*(4)N14 s(21.43%)p1.62(34.62%)d2.05(43.95%) 0.003535232 - 1.762781001
288 RY*(5)N14 s(0.00%)p1.00(2.32%)d42.12(97.68%) 0.003182876 - 2.391370760
289 RY*(6)N14 s(0.00%)p1.00(34.24%)d1.92(65.76%) 0.001319710 - 1.247904753
290 RY*(7)N14 s(16.45%)p0.68(11.23%)d4.40(72.32%) 0.000500242 - 1.787190653
291 RY*(8)N14 s(59.32%)p0.26(15.49%)d0.42(25.19%) 0.000167800 - 1.788484208
292 RY*(9)N14 s(1.50%)p18.33(27.46%)d47.40(71.04%) 0.000149861 - 4.158240048
293 RY*(10)N14 s(0.60%)p99.99(75.45%)d39.64(23.95%) 0.000091542 - 2.121692933
294 RY*(11)N14 s(30.90%)p1.37(42.27%)d0.87(26.82%) 0.000041738 - 1.961578372
295 RY*(12)N14 s(0.00%)p1.00(65.65%)d0.52(34.35%) 0.000032532 - 0.949929894
296 RY*(13)N14 s(50.74%)p0.72(36.61%)d0.25(12.64%) 0.000010678 - 1.259048182
297 RY*(14)N14 s(4.72%)p1.60(7.56%)d18.60(87.72%) 0.000007411 - 4.684637745
298 RY*(15)N14 s(3.79%)p24.13(91.47%)d1.25(4.73%) 0.000011614 - 3.803110757
299 RY*(16)N14 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000002282 - 4.532238980
300 RY*(17)N14 s(0.98%)p95.39(93.96%)d5.14(5.06%) 0.000004153 - 3.936123008
301 RY*(18)N14 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000006148 - 4.455093212
302 RY*(19)N14 s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.000000072 - 3.718492937
303 RY*(20)N14 s(98.20%)p0.00(0.09%)d0.02(1.71%) 0.000000149 - 34.365510319
304 RY*(21)N14 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000427 - 0.601535915
305 RY*(22)N14 s(5.02%)p0.51(2.56%)d18.41(92.42%) 0.000000569 - 4.693513075
306 RY*(1)O15 s(13.24%)p6.36(84.23%)d0.19(2.53%) 0.003221705 - 0.823400368
307 RY*(2)O15 s(0.00%)p1.00(95.41%)d0.05(4.59%) 0.001600627 - 0.842979181
308 RY*(3)O15 s(35.40%)p1.31(46.35%)d0.52(18.25%) 0.000674488 - 1.019747708
309 RY*(4)O15 s(55.39%)p0.49(27.29%)d0.31(17.32%) 0.000203959 - 2.014761738
310 RY*(5)O15 s(4.38%)p11.51(50.42%)d10.31(45.19%) 0.000154617 - 1.404989608
311 RY*(6)O15 s(7.69%)p8.52(65.51%)d3.49(26.80%) 0.000105063 - 1.385469987
312 RY*(7)O15 s(0.00%)p1.00(2.48%)d39.38(97.52%) 0.000092432 - 1.541092199
313 RY*(8)O15 s(14.10%)p2.40(33.88%)d3.69(52.03%) 0.000052417 - 2.882991136
314 RY*(9)O15 s(9.73%)p6.16(59.95%)d3.12(30.32%) 0.000008058 - 1.241877269
315 RY*(10)O15 s(0.00%)p1.00(94.57%)d0.06(5.43%) 0.000017008 - 0.903988108
316 RY*(11)O15 s(5.55%)p1.94(10.75%)d15.07(83.70%) 0.000013132 - 1.742341531
317 RY*(12)O15 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000000011 - 4.942127190
318 RY*(13)O15 s(35.10%)p1.22(42.79%)d0.63(22.11%) 0.000003811 - 1.636678704
319 RY*(14)O15 s(1.28%)p0.97(1.24%)d76.03(97.48%) 0.000000489 - 6.781984300
320 RY*(15)O15 s(0.00%)p1.00(2.71%)d35.86(97.29%) 0.000000024 - 1.866613517
321 RY*(16)O15 s(0.00%)p1.00(4.06%)d23.65(95.94%) 0.000000015 - 6.530322468
322 RY*(17)O15 s(8.81%)p9.97(87.85%)d0.38(3.34%) 0.000004318 - 5.088085554
323 RY*(18)O15 s(0.00%)p1.00(1.08%)d91.27(98.92%) 0.000000001 - 6.646729631
324 RY*(19)O15 s(9.10%)p9.47(86.21%)d0.52(4.70%) 0.000009593 - 4.555844765
325 RY*(20)O15 s(0.26%)p13.18(3.45%)d99.99(96.29%) 0.000002168 - 6.530113211
326 RY*(21)O15 s(99.91%)p0.00(0.07%)d0.00(0.03%) 0.000000020 - 49.399238792
327 RY*(22)O15 s(0.05%)p12.23(0.67%)d99.99(99.28%) 0.000000131 - 6.743745115
328 RY*(1)O16 s(13.47%)p6.23(83.95%)d0.19(2.58%) 0.003222017 - 0.830240263
329 RY*(2)O16 s(0.00%)p1.00(95.45%)d0.05(4.55%) 0.001928034 - 0.842448205
330 RY*(3)O16 s(34.94%)p1.34(46.83%)d0.52(18.23%) 0.000665000 - 1.052216438
331 RY*(4)O16 s(58.64%)p0.30(17.86%)d0.40(23.50%) 0.000183203 - 2.070975540
332 RY*(5)O16 s(4.18%)p12.89(53.83%)d10.06(41.99%) 0.000154298 - 1.391734433
333 RY*(6)O16 s(4.61%)p15.55(71.76%)d5.12(23.62%) 0.000104408 - 1.336181755
334 RY*(7)O16 s(0.00%)p1.00(3.51%)d27.46(96.49%) 0.000095479 - 1.534806295
335 RY*(8)O16 s(15.43%)p2.08(32.07%)d3.40(52.50%) 0.000054514 - 2.877461637
336 RY*(9)O16 s(0.00%)p1.00(93.60%)d0.07(6.40%) 0.000017708 - 0.906717953
337 RY*(10)O16 s(12.04%)p0.40(4.76%)d6.91(83.20%) 0.000015525 - 1.802265795
338 RY*(11)O16 s(21.82%)p1.47(32.00%)d2.12(46.17%) 0.000011532 - 1.802562641
339 RY*(12)O16 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000019 - 4.941434233
340 RY*(13)O16 s(99.87%)p0.00(0.06%)d0.00(0.07%) 0.000000030 - 49.317679063
341 RY*(14)O16 s(2.53%)p0.90(2.28%)d37.62(95.19%) 0.000000712 - 6.565895207
342 RY*(15)O16 s(14.77%)p5.32(78.61%)d0.45(6.62%) 0.000005895 - 4.942769264
343 RY*(16)O16 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000003 - 6.662615330
344 RY*(17)O16 s(0.00%)p1.00(2.77%)d35.07(97.23%) 0.000000230 - 1.876806934
345 RY*(18)O16 s(0.00%)p1.00(4.96%)d19.16(95.04%) 0.000000015 - 6.511269122
346 RY*(19)O16 s(11.43%)p7.26(83.07%)d0.48(5.50%) 0.000009000 - 1.025238760
347 RY*(20)O16 s(0.04%)p30.42(1.32%)d99.99(98.63%) 0.000001635 - 6.842130983
348 RY*(21)O16 s(6.13%)p14.95(91.58%)d0.37(2.29%) 0.000004568 - 4.780176533
349 RY*(22)O16 s(0.08%)p8.00(0.66%)d99.99(99.26%) 0.000000172 - 6.737674792
350 RY*(1)H17 s(99.33%)p0.01(0.67%) 0.000956962 - 1.288066911
351 RY*(2)H17 s(85.94%)p0.16(14.06%) 0.000173869 - 1.996788067
352 RY*(3)H17 s(0.00%)p1.00(100.00%) 0.000160834 - 1.926894655
353 RY*(4)H17 s(6.49%)p14.42(93.51%) 0.000037484 - 2.557265061
354 RY*(5)H17 s(8.30%)p11.05(91.70%) 0.000035878 - 2.580032746

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 355, 356 1.975231246 - -0.754859355
2 BD(2)C1-C2 357, 358 1.633267429 - -0.303324242
3 BD(1)C1-C6 359, 360 1.975455131 - -0.741775583
4 BD(1)C1-H17 361, 362 1.975490718 - -0.556167216
5 BD(1)C2-C3 363, 364 1.974604577 - -0.756611225
6 BD(1)C2-N14 365, 366 1.987767375 - -0.826575646
7 BD(1)C3-C4 367, 368 1.971218575 - -0.742386723
8 BD(2)C3-C4 369, 370 1.629700437 - -0.293414974
9 BD(1)C3-H13 371, 372 1.973649295 - -0.553934691
10 BD(1)C4-C5 373, 374 1.973396851 - -0.735394414
11 BD(1)C4-C9 375, 376 1.974178081 - -0.699054298
12 BD(1)C5-C6 377, 378 1.979380800 - -0.741515515
13 BD(2)C5-C6 379, 380 1.622196985 - -0.289550609
14 BD(1)C5-H8 381, 382 1.977760489 - -0.548912295
15 BD(1)C6-H7 383, 384 1.979063694 - -0.552280839
16 BD(1)C9-O10 385, 386 1.995089823 - -0.961060219
17 BD(1)C9-O12 387, 388 1.995209080 - -1.116116741
18 BD(2)C9-O12 389, 390 1.983404263 - -0.413707270
19 BD(1)O10-H11 391, 392 1.986733894 - -0.779299795
20 BD(1)N14-O15 393, 394 1.995664024 - -1.111747968
21 BD(1)N14-O16 395, 396 1.995681480 - -1.112798353
22 BD(2)N14-O16 397, 398 1.986342399 - -0.475502787
23 CR(1)C1 399 1.999036749 - -10.076257852
24 CR(1)C2 400 1.998759860 - -10.123410698
25 CR(1)C3 401 1.998959375 - -10.073861461
26 CR(1)C4 402 1.998898236 - -10.085718332
27 CR(1)C5 403 1.999083084 - -10.072537878
28 CR(1)C6 404 1.999163074 - -10.071932393
29 CR(1)C9 405 1.999314028 - -10.216611418
30 CR(1)O10 406 1.999747896 - -18.985043808
31 CR(1)O12 407 1.999738574 - -18.870087310
32 CR(1)N14 408 1.999447141 - -14.423090023
33 CR(1)O15 409 1.999792512 - -18.962206937
34 CR(1)O16 410 1.999792032 - -18.961931497
35 LP(1)O10 411 1.978100430 - -0.656770887
36 LP(2)O10 412 1.826447202 - -0.366175386
37 LP(1)O12 413 1.980103909 - -0.727212685
38 LP(2)O12 414 1.851421230 - -0.294815005
39 LP(1)O15 415 1.981442251 - -0.823798328
40 LP(2)O15 416 1.899681295 - -0.316401276
41 LP(3)O15 417 1.448148429 - -0.301204862
42 LP(1)O16 418 1.981422261 - -0.823308698
43 LP(2)O16 419 1.898788898 - -0.316021134
44 RY*(1)C1 420 0.006625443 - 1.225535851
45 RY*(2)C1 421 0.003207747 - 1.000978454
46 RY*(3)C1 422 0.001428294 - 0.465483755
47 RY*(4)C1 423 0.000925047 - 1.762739325
48 RY*(5)C1 424 0.000571341 - 1.641127210
49 RY*(6)C1 425 0.000428320 - 2.504583011
50 RY*(7)C1 426 0.000316361 - 2.228559523
51 RY*(8)C1 427 0.000189008 - 1.613420551
52 RY*(9)C1 428 0.000148147 - 1.733313470
53 RY*(10)C1 429 0.000098227 - 3.081713760
54 RY*(11)C1 430 0.000083029 - 1.014766283
55 RY*(12)C1 431 0.000061989 - 2.624937880
56 RY*(13)C1 432 0.000049669 - 0.866006711
57 RY*(14)C1 433 0.000019139 - 4.240781727
58 RY*(15)C1 434 0.000011657 - 1.730031522
59 RY*(16)C1 435 0.000000396 - 2.742472017
60 RY*(17)C1 436 0.000000085 - 2.623640325
61 RY*(18)C1 437 0.000008133 - 3.068642553
62 RY*(19)C1 438 0.000000416 - 1.976609711
63 RY*(20)C1 439 0.000009400 - 2.694833522
64 RY*(21)C1 440 0.000002733 - 17.855784982
65 RY*(22)C1 441 0.000002719 - 3.487158139
66 RY*(1)C2 442 0.007071929 - 1.500166370
67 RY*(2)C2 443 0.006776769 - 1.013615331
68 RY*(3)C2 444 0.000857293 - 1.492709551
69 RY*(4)C2 445 0.000700562 - 1.027353306
70 RY*(5)C2 446 0.000665874 - 2.758368051
71 RY*(6)C2 447 0.000573846 - 1.640668970
72 RY*(7)C2 448 0.000536408 - 2.360539343
73 RY*(8)C2 449 0.000460875 - 1.624299562
74 RY*(9)C2 450 0.000408640 - 1.630313379
75 RY*(10)C2 451 0.000167333 - 2.490413777
76 RY*(11)C2 452 0.000137651 - 2.128933951
77 RY*(12)C2 453 0.000122035 - 2.028442693
78 RY*(13)C2 454 0.000101563 - 3.075449865
79 RY*(14)C2 455 0.000070619 - 2.936285289
80 RY*(15)C2 456 0.000072458 - 2.834251722
81 RY*(16)C2 457 0.000033048 - 3.728979961
82 RY*(17)C2 458 0.000000562 - 2.658425038
83 RY*(18)C2 459 0.000008652 - 16.862072771
84 RY*(19)C2 460 0.000008303 - 2.013477485
85 RY*(20)C2 461 0.000001009 - 0.949702500
86 RY*(21)C2 462 0.000004314 - 2.552670423
87 RY*(22)C2 463 0.000007532 - 3.171563009
88 RY*(1)C3 464 0.006808499 - 1.148822421
89 RY*(2)C3 465 0.004054108 - 1.040268958
90 RY*(3)C3 466 0.001643856 - 0.379372037
91 RY*(4)C3 467 0.000941991 - 2.068409055
92 RY*(5)C3 468 0.000555560 - 1.743802484
93 RY*(6)C3 469 0.000455851 - 1.835117862
94 RY*(7)C3 470 0.000443781 - 2.520697216
95 RY*(8)C3 471 0.000303138 - 1.750517365
96 RY*(9)C3 472 0.000201775 - 1.217198210
97 RY*(10)C3 473 0.000179244 - 2.011380597
98 RY*(11)C3 474 0.000154014 - 0.976124724
99 RY*(12)C3 475 0.000098039 - 1.062488418
100 RY*(13)C3 476 0.000086954 - 2.619235238
101 RY*(14)C3 477 0.000051445 - 1.367153026
102 RY*(15)C3 478 0.000049662 - 3.690077561
103 RY*(16)C3 479 0.000045573 - 3.178299804
104 RY*(17)C3 480 0.000023973 - 3.926774014
105 RY*(18)C3 481 0.000012135 - 2.920941438
106 RY*(19)C3 482 0.000001264 - 2.801407786
107 RY*(20)C3 483 0.000000005 - 3.208580890
108 RY*(21)C3 484 0.000005877 - 18.328872768
109 RY*(22)C3 485 0.000003421 - 3.491553133
110 RY*(1)C4 486 0.006958914 - 1.308657841
111 RY*(2)C4 487 0.005727959 - 1.304983184
112 RY*(3)C4 488 0.001051858 - 2.093573139
113 RY*(4)C4 489 0.000733010 - 0.702568837
114 RY*(5)C4 490 0.000687457 - 2.438619541
115 RY*(6)C4 491 0.000566403 - 2.161995406
116 RY*(7)C4 492 0.000491870 - 1.809031072
117 RY*(8)C4 493 0.000413582 - 1.562022396
118 RY*(9)C4 494 0.000258141 - 2.124070360
119 RY*(10)C4 495 0.000163033 - 2.222618255
120 RY*(11)C4 496 0.000166647 - 2.995107075
121 RY*(12)C4 497 0.000104898 - 2.455880733
122 RY*(13)C4 498 0.000075964 - 3.278850309
123 RY*(14)C4 499 0.000069175 - 2.137979566
124 RY*(15)C4 500 0.000039790 - 3.186896188
125 RY*(16)C4 501 0.000041195 - 2.591842220
126 RY*(17)C4 502 0.000025489 - 2.278949541
127 RY*(18)C4 503 0.000018114 - 1.223391577
128 RY*(19)C4 504 0.000004449 - 19.261031596
129 RY*(20)C4 505 0.000001152 - 0.736757231
130 RY*(21)C4 506 0.000000446 - 2.570742415
131 RY*(22)C4 507 0.000002565 - 3.345481961
132 RY*(1)C5 508 0.006644661 - 1.260430144
133 RY*(2)C5 509 0.002535405 - 1.048261556
134 RY*(3)C5 510 0.000985481 - 1.789652164
135 RY*(4)C5 511 0.000791898 - 0.527031148
136 RY*(5)C5 512 0.000690143 - 2.188593625
137 RY*(6)C5 513 0.000391539 - 2.711457420
138 RY*(7)C5 514 0.000300935 - 1.437566004
139 RY*(8)C5 515 0.000160440 - 1.221487546
140 RY*(9)C5 516 0.000154040 - 2.346337756
141 RY*(10)C5 517 0.000089353 - 0.941893105
142 RY*(11)C5 518 0.000076292 - 2.244986583
143 RY*(12)C5 519 0.000054498 - 4.077460225
144 RY*(13)C5 520 0.000042614 - 0.886024858
145 RY*(14)C5 521 0.000017484 - 3.438618077
146 RY*(15)C5 522 0.000017933 - 3.510641957
147 RY*(16)C5 523 0.000009844 - 1.228900068
148 RY*(17)C5 524 0.000000480 - 2.722178813
149 RY*(18)C5 525 0.000008499 - 2.752274858
150 RY*(19)C5 526 0.000003765 - 18.347166998
151 RY*(20)C5 527 0.000002119 - 2.044257282
152 RY*(21)C5 528 0.000002227 - 2.368708473
153 RY*(22)C5 529 0.000002020 - 3.219306051
154 RY*(1)C6 530 0.006048148 - 1.252305568
155 RY*(2)C6 531 0.002118110 - 1.272228897
156 RY*(3)C6 532 0.000675473 - 0.446606624
157 RY*(4)C6 533 0.000622287 - 1.704307795
158 RY*(5)C6 534 0.000569960 - 1.961526380
159 RY*(6)C6 535 0.000315484 - 2.692642073
160 RY*(7)C6 536 0.000167271 - 2.343250117
161 RY*(8)C6 537 0.000119762 - 2.691198848
162 RY*(9)C6 538 0.000089616 - 2.642656991
163 RY*(10)C6 539 0.000073239 - 1.136966302
164 RY*(11)C6 540 0.000041705 - 2.299726601
165 RY*(12)C6 541 0.000040179 - 2.875525262
166 RY*(13)C6 542 0.000026440 - 1.596137024
167 RY*(14)C6 543 0.000013498 - 2.282335421
168 RY*(15)C6 544 0.000009483 - 0.819988384
169 RY*(16)C6 545 0.000010033 - 3.096362169
170 RY*(17)C6 546 0.000005575 - 3.467363896
171 RY*(18)C6 547 0.000000037 - 3.283927798
172 RY*(19)C6 548 0.000000353 - 2.669822348
173 RY*(20)C6 549 0.000000265 - 0.333256115
174 RY*(21)C6 550 0.000004886 - 17.198053078
175 RY*(22)C6 551 0.000001091 - 3.495734190
176 RY*(1)H7 552 0.000419111 - 1.156876698
177 RY*(2)H7 553 0.000198293 - 1.886723939
178 RY*(3)H7 554 0.000167389 - 2.118540235
179 RY*(4)H7 555 0.000046830 - 2.540939409
180 RY*(5)H7 556 0.000036548 - 2.632883423
181 RY*(1)H8 557 0.000727973 - 1.284820180
182 RY*(2)H8 558 0.000185583 - 1.906386500
183 RY*(3)H8 559 0.000173033 - 2.128337807
184 RY*(4)H8 560 0.000063200 - 2.598240739
185 RY*(5)H8 561 0.000039083 - 2.454203163
186 RY*(1)C9 562 0.017976611 - 1.223022023
187 RY*(2)C9 563 0.006395542 - 1.633907387
188 RY*(3)C9 564 0.002302632 - 2.042742170
189 RY*(4)C9 565 0.002182633 - 2.544166697
190 RY*(5)C9 566 0.001049092 - 1.743069583
191 RY*(6)C9 567 0.000803441 - 2.662842515
192 RY*(7)C9 568 0.000735566 - 1.265647246
193 RY*(8)C9 569 0.000264398 - 3.079604314
194 RY*(9)C9 570 0.000137107 - 3.428376541
195 RY*(10)C9 571 0.000036251 - 15.502336503
196 RY*(11)C9 572 0.000021309 - 1.591887859
197 RY*(12)C9 573 0.000027290 - 0.840992646
198 RY*(13)C9 574 0.000008447 - 2.227943266
199 RY*(14)C9 575 0.000005425 - 4.050738997
200 RY*(15)C9 576 0.000006464 - 1.809485160
201 RY*(16)C9 577 0.000012873 - 2.127527986
202 RY*(17)C9 578 0.000001150 - 0.306337876
203 RY*(18)C9 579 0.000001573 - 2.719634969
204 RY*(19)C9 580 0.000000022 - 2.732342582
205 RY*(20)C9 581 0.000008101 - 4.395762948
206 RY*(21)C9 582 0.000000486 - 2.846367624
207 RY*(22)C9 583 0.000004678 - 4.549610262
208 RY*(1)O10 584 0.001881574 - 1.021785713
209 RY*(2)O10 585 0.000849847 - 0.807163021
210 RY*(3)O10 586 0.000767800 - 1.408395411
211 RY*(4)O10 587 0.000238247 - 1.086137785
212 RY*(5)O10 588 0.000183280 - 1.497250016
213 RY*(6)O10 589 0.000124731 - 1.919153833
214 RY*(7)O10 590 0.000070020 - 1.948634446
215 RY*(8)O10 591 0.000020686 - 2.828727405
216 RY*(9)O10 592 0.000016283 - 1.033365987
217 RY*(10)O10 593 0.000018198 - 2.156291741
218 RY*(11)O10 594 0.000001670 - 4.705135012
219 RY*(12)O10 595 0.000000085 - 4.871942661
220 RY*(13)O10 596 0.000003532 - 2.668882343
221 RY*(14)O10 597 0.000000937 - 5.508162774
222 RY*(15)O10 598 0.000002746 - 4.453012674
223 RY*(16)O10 599 0.000000001 - 6.468770453
224 RY*(17)O10 600 0.000000087 - 1.429854906
225 RY*(18)O10 601 0.000000024 - 6.418069903
226 RY*(19)O10 602 0.000006757 - 1.312168811
227 RY*(20)O10 603 0.000000784 - 6.681063761
228 RY*(21)O10 604 0.000000039 - 48.947746714
229 RY*(22)O10 605 0.000000508 - 6.738573960
230 RY*(1)H11 606 0.001398152 - 1.588492936
231 RY*(2)H11 607 0.000600821 - 1.862772082
232 RY*(3)H11 608 0.000517738 - 1.428645056
233 RY*(4)H11 609 0.000263688 - 2.123289557
234 RY*(5)H11 610 0.000014686 - 2.618113536
235 RY*(1)O12 611 0.003500515 - 1.093168614
236 RY*(2)O12 612 0.000533706 - 1.199381603
237 RY*(3)O12 613 0.000325892 - 1.280344368
238 RY*(4)O12 614 0.000220636 - 1.510310030
239 RY*(5)O12 615 0.000182831 - 1.375446291
240 RY*(6)O12 616 0.000157166 - 1.316469899
241 RY*(7)O12 617 0.000141128 - 2.313211576
242 RY*(8)O12 618 0.000067002 - 1.657610850
243 RY*(9)O12 619 0.000040262 - 2.108992155
244 RY*(10)O12 620 0.000018652 - 0.994536337
245 RY*(11)O12 621 0.000014258 - 1.555259659
246 RY*(12)O12 622 0.000000036 - 4.942987698
247 RY*(13)O12 623 0.000001329 - 4.872768835
248 RY*(14)O12 624 0.000000619 - 6.756552414
249 RY*(15)O12 625 0.000000227 - 1.540957949
250 RY*(16)O12 626 0.000000088 - 6.304586374
251 RY*(17)O12 627 0.000004954 - 1.528521790
252 RY*(18)O12 628 0.000000039 - 6.534488330
253 RY*(19)O12 629 0.000001760 - 4.249196184
254 RY*(20)O12 630 0.000001788 - 6.357318942
255 RY*(21)O12 631 0.000000027 - 49.500158426
256 RY*(22)O12 632 0.000000123 - 6.718005688
257 RY*(1)H13 633 0.001332802 - 1.283973564
258 RY*(2)H13 634 0.000184932 - 1.938379047
259 RY*(3)H13 635 0.000168153 - 1.946765834
260 RY*(4)H13 636 0.000046646 - 2.699703535
261 RY*(5)H13 637 0.000053362 - 2.598541497
262 RY*(1)N14 638 0.017020674 - 1.140127341
263 RY*(2)N14 639 0.009600471 - 1.248724890
264 RY*(3)N14 640 0.006789178 - 1.809041393
265 RY*(4)N14 641 0.003535232 - 1.762781001
266 RY*(5)N14 642 0.003182876 - 2.391370760
267 RY*(6)N14 643 0.001319710 - 1.247904753
268 RY*(7)N14 644 0.000500242 - 1.787190653
269 RY*(8)N14 645 0.000167800 - 1.788484208
270 RY*(9)N14 646 0.000149861 - 4.158240048
271 RY*(10)N14 647 0.000091542 - 2.121692933
272 RY*(11)N14 648 0.000041738 - 1.961578372
273 RY*(12)N14 649 0.000032532 - 0.949929894
274 RY*(13)N14 650 0.000010678 - 1.259048182
275 RY*(14)N14 651 0.000007411 - 4.684637745
276 RY*(15)N14 652 0.000011614 - 3.803110757
277 RY*(16)N14 653 0.000002282 - 4.532238980
278 RY*(17)N14 654 0.000004153 - 3.936123008
279 RY*(18)N14 655 0.000006148 - 4.455093212
280 RY*(19)N14 656 0.000000072 - 3.718492937
281 RY*(20)N14 657 0.000000149 - 34.365510319
282 RY*(21)N14 658 0.000000427 - 0.601535915
283 RY*(22)N14 659 0.000000569 - 4.693513075
284 RY*(1)O15 660 0.003221705 - 0.823400368
285 RY*(2)O15 661 0.001600627 - 0.842979181
286 RY*(3)O15 662 0.000674488 - 1.019747708
287 RY*(4)O15 663 0.000203959 - 2.014761738
288 RY*(5)O15 664 0.000154617 - 1.404989608
289 RY*(6)O15 665 0.000105063 - 1.385469987
290 RY*(7)O15 666 0.000092432 - 1.541092199
291 RY*(8)O15 667 0.000052417 - 2.882991136
292 RY*(9)O15 668 0.000008058 - 1.241877269
293 RY*(10)O15 669 0.000017008 - 0.903988108
294 RY*(11)O15 670 0.000013132 - 1.742341531
295 RY*(12)O15 671 0.000000011 - 4.942127190
296 RY*(13)O15 672 0.000003811 - 1.636678704
297 RY*(14)O15 673 0.000000489 - 6.781984300
298 RY*(15)O15 674 0.000000024 - 1.866613517
299 RY*(16)O15 675 0.000000015 - 6.530322468
300 RY*(17)O15 676 0.000004318 - 5.088085554
301 RY*(18)O15 677 0.000000001 - 6.646729631
302 RY*(19)O15 678 0.000009593 - 4.555844765
303 RY*(20)O15 679 0.000002168 - 6.530113211
304 RY*(21)O15 680 0.000000020 - 49.399238792
305 RY*(22)O15 681 0.000000131 - 6.743745115
306 RY*(1)O16 682 0.003222017 - 0.830240263
307 RY*(2)O16 683 0.001928034 - 0.842448205
308 RY*(3)O16 684 0.000665000 - 1.052216438
309 RY*(4)O16 685 0.000183203 - 2.070975540
310 RY*(5)O16 686 0.000154298 - 1.391734433
311 RY*(6)O16 687 0.000104408 - 1.336181755
312 RY*(7)O16 688 0.000095479 - 1.534806295
313 RY*(8)O16 689 0.000054514 - 2.877461637
314 RY*(9)O16 690 0.000017708 - 0.906717953
315 RY*(10)O16 691 0.000015525 - 1.802265795
316 RY*(11)O16 692 0.000011532 - 1.802562641
317 RY*(12)O16 693 0.000000019 - 4.941434233
318 RY*(13)O16 694 0.000000030 - 49.317679063
319 RY*(14)O16 695 0.000000712 - 6.565895207
320 RY*(15)O16 696 0.000005895 - 4.942769264
321 RY*(16)O16 697 0.000000003 - 6.662615330
322 RY*(17)O16 698 0.000000230 - 1.876806934
323 RY*(18)O16 699 0.000000015 - 6.511269122
324 RY*(19)O16 700 0.000009000 - 1.025238760
325 RY*(20)O16 701 0.000001635 - 6.842130983
326 RY*(21)O16 702 0.000004568 - 4.780176533
327 RY*(22)O16 703 0.000000172 - 6.737674792
328 RY*(1)H17 704 0.000956962 - 1.288066911
329 RY*(2)H17 705 0.000173869 - 1.996788067
330 RY*(3)H17 706 0.000160834 - 1.926894655
331 RY*(4)H17 707 0.000037484 - 2.557265061
332 RY*(5)H17 708 0.000035878 - 2.580032746
333 BD*(1)C1-C2 0.022634740 - 0.524042000
334 BD*(2)C1-C2 0.366993835 - -0.016491259
335 BD*(1)C1-C6 0.015652684 - 0.532677056
336 BD*(1)C1-H17 0.013610885 - 0.404861175
337 BD*(1)C2-C3 0.022050423 - 0.530507972
338 BD*(1)C2-N14 0.106954535 - 0.242815934
339 BD*(1)C3-C4 0.022150963 - 0.528911891
340 BD*(2)C3-C4 0.335448776 - -0.009061533
341 BD*(1)C3-H13 0.013516856 - 0.409768916
342 BD*(1)C4-C5 0.021283836 - 0.524943250
343 BD*(1)C4-C9 0.068277815 - 0.383231519
344 BD*(1)C5-C6 0.014706852 - 0.537508443
345 BD*(2)C5-C6 0.281701558 - -0.005663808
346 BD*(1)C5-H8 0.013613641 - 0.410951493
347 BD*(1)C6-H7 0.013789302 - 0.401236572
348 BD*(1)C9-O10 0.096642387 - 0.311288141
349 BD*(1)C9-O12 0.018608447 - 0.586807735
350 BD*(2)C9-O12 0.240970918 - -0.023950327
351 BD*(1)O10-H11 0.009406976 - 0.360431512
352 BD*(1)N14-O15 0.056318396 - 0.400024312
353 BD*(1)N14-O16 0.056014762 - 0.401607126
354 BD*(2)N14-O16 0.616746411 - -0.158679000

Quote

BLACK HOLES SUCK.