WebMO Job Summary

385028: C8H9O3N2(+1) para nitration arenium acetanilide, 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 C8H9N2O3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -645.273348893 Hartree
Dipole Moment 7.3526 Debye
Server class (386611)
CPU time 880.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.4051580 0.08022743521
b 0.3620893 0.01207799897
c 0.3251339 0.01084529952

Partial Charges

Atom Symbol Charge
1 C -0.677660  
2 C 0.712627  
3 N -0.316098  
4 C 0.737721  
5 C -0.649302  
6 C -0.076965  
7 C 0.248376  
8 C -0.316734  
9 C 0.061735  
10 H 0.190836  
11 H 0.183235  
12 N 0.195177  
13 O -0.136738  
14 O -0.147415  
15 H 0.208415  
16 H 0.178082  
17 H 0.130062  
18 H 0.275000  
19 O -0.343865  
20 H 0.192072  
21 H 0.175134  
22 H 0.176305  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.3224
2 - 2 - -19.32211
3 - 2 - -19.29646
4 - 2 - -14.71423
5 - 2 - -14.57373
6 - 2 - -10.47537
7 - 2 - -10.46775
8 - 2 - -10.42433
9 - 2 - -10.39671
10 - 2 - -10.39543
11 - 2 - -10.38479
12 - 2 - -10.37392
13 - 2 - -10.33671
14 - 2 - -1.40081
15 - 2 - -1.25252
16 - 2 - -1.23398
17 - 2 - -1.16694
18 - 2 - -1.0664
19 - 2 - -0.98158
20 - 2 - -0.96857
21 - 2 - -0.92631
22 - 2 - -0.86335
23 - 2 - -0.83198
24 - 2 - -0.79795
25 - 2 - -0.76714
26 - 2 - -0.74862
27 - 2 - -0.72556
28 - 2 - -0.71577
29 - 2 - -0.68225
30 - 2 - -0.67147
31 - 2 - -0.66514
32 - 2 - -0.64612
33 - 2 - -0.64559
34 - 2 - -0.63411
35 - 2 - -0.62984
36 - 2 - -0.60884
37 - 2 - -0.5987
38 - 2 - -0.58272
39 - 2 - -0.56519
40 - 2 - -0.54664
41 - 2 - -0.54009
42 - 2 - -0.49159
43 - 2 - -0.48378
44 - 2 - -0.47402
45 - 2 - -0.4587
46 - 2 - -0.4573
47 - 2 - -0.45347
48 - 0 - -0.30093
49 - 0 - -0.22446
50 - 0 - -0.20586
51 - 0 - -0.17662
52 - 0 - -0.15519
53 - 0 - -0.1288
54 - 0 - -0.12481
55 - 0 - -0.11189
56 - 0 - -0.09298
57 - 0 - -0.09055
58 - 0 - -0.08531
59 - 0 - -0.08395
60 - 0 - -0.06859
61 - 0 - -0.06419
62 - 0 - -0.05513
63 - 0 - -0.05166
64 - 0 - -0.04651
65 - 0 - -0.04371
66 - 0 - -0.03977
67 - 0 - -0.0309
68 - 0 - -0.02094
69 - 0 - -0.01416
70 - 0 - -0.01126
71 - 0 - -0.00787
72 - 0 - -0.00652
73 - 0 - 0.00396
74 - 0 - 0.00577
75 - 0 - 0.01225
76 - 0 - 0.01564
77 - 0 - 0.01798
78 - 0 - 0.02993
79 - 0 - 0.03309
80 - 0 - 0.03803
81 - 0 - 0.04502
82 - 0 - 0.05007
83 - 0 - 0.05203
84 - 0 - 0.05707
85 - 0 - 0.06184
86 - 0 - 0.0655
87 - 0 - 0.06771
88 - 0 - 0.07141
89 - 0 - 0.08052
90 - 0 - 0.08078
91 - 0 - 0.08678
92 - 0 - 0.08957
93 - 0 - 0.0949
94 - 0 - 0.10424
95 - 0 - 0.10786
96 - 0 - 0.11301
97 - 0 - 0.11855
98 - 0 - 0.12112
99 - 0 - 0.12709
100 - 0 - 0.13229
101 - 0 - 0.14168
102 - 0 - 0.14655
103 - 0 - 0.14861
104 - 0 - 0.15814
105 - 0 - 0.15938
106 - 0 - 0.16525
107 - 0 - 0.17293
108 - 0 - 0.17514
109 - 0 - 0.17831
110 - 0 - 0.18154
111 - 0 - 0.19584
112 - 0 - 0.20183
113 - 0 - 0.2088
114 - 0 - 0.21755
115 - 0 - 0.22975
116 - 0 - 0.23294
117 - 0 - 0.23558
118 - 0 - 0.24664
119 - 0 - 0.25425
120 - 0 - 0.26685
121 - 0 - 0.27154
122 - 0 - 0.28493
123 - 0 - 0.28924
124 - 0 - 0.30201
125 - 0 - 0.31626
126 - 0 - 0.31739
127 - 0 - 0.33102
128 - 0 - 0.34319
129 - 0 - 0.34845
130 - 0 - 0.35491
131 - 0 - 0.36455
132 - 0 - 0.36668
133 - 0 - 0.37218
134 - 0 - 0.37633
135 - 0 - 0.38283
136 - 0 - 0.39402
137 - 0 - 0.39824
138 - 0 - 0.40702
139 - 0 - 0.40889
140 - 0 - 0.42967
141 - 0 - 0.4434
142 - 0 - 0.45428
143 - 0 - 0.46091
144 - 0 - 0.46357
145 - 0 - 0.47719
146 - 0 - 0.48469
147 - 0 - 0.48859
148 - 0 - 0.49325
149 - 0 - 0.50183
150 - 0 - 0.50806
151 - 0 - 0.52311
152 - 0 - 0.52589
153 - 0 - 0.52867
154 - 0 - 0.54718
155 - 0 - 0.55197
156 - 0 - 0.55766
157 - 0 - 0.56275
158 - 0 - 0.57303
159 - 0 - 0.5823
160 - 0 - 0.59462
161 - 0 - 0.60457
162 - 0 - 0.61469
163 - 0 - 0.61868
164 - 0 - 0.63652
165 - 0 - 0.64987
166 - 0 - 0.65765
167 - 0 - 0.66749
168 - 0 - 0.68639
169 - 0 - 0.69472
170 - 0 - 0.69796
171 - 0 - 0.7031
172 - 0 - 0.71826
173 - 0 - 0.72433
174 - 0 - 0.74458
175 - 0 - 0.77232
176 - 0 - 0.78052
177 - 0 - 0.80809
178 - 0 - 0.8249
179 - 0 - 0.83576
180 - 0 - 0.85509
181 - 0 - 0.86161
182 - 0 - 0.87554
183 - 0 - 0.89159
184 - 0 - 0.89868
185 - 0 - 0.91048
186 - 0 - 0.91753
187 - 0 - 0.93639
188 - 0 - 0.9502
189 - 0 - 0.95613
190 - 0 - 0.96566
191 - 0 - 0.96904
192 - 0 - 0.97534
193 - 0 - 0.98929
194 - 0 - 0.99519
195 - 0 - 1.00512
196 - 0 - 1.0135
197 - 0 - 1.0166
198 - 0 - 1.02
199 - 0 - 1.0385
200 - 0 - 1.05267
201 - 0 - 1.06279
202 - 0 - 1.06851
203 - 0 - 1.08684
204 - 0 - 1.10627
205 - 0 - 1.11735
206 - 0 - 1.125
207 - 0 - 1.13815
208 - 0 - 1.1455
209 - 0 - 1.15165
210 - 0 - 1.16743
211 - 0 - 1.17884
212 - 0 - 1.18539
213 - 0 - 1.20405
214 - 0 - 1.20986
215 - 0 - 1.22684
216 - 0 - 1.2578
217 - 0 - 1.28702
218 - 0 - 1.29159
219 - 0 - 1.30888
220 - 0 - 1.32109
221 - 0 - 1.33928
222 - 0 - 1.35283
223 - 0 - 1.36045
224 - 0 - 1.37306
225 - 0 - 1.40203
226 - 0 - 1.41885
227 - 0 - 1.43726
228 - 0 - 1.45843
229 - 0 - 1.48805
230 - 0 - 1.49278
231 - 0 - 1.49871
232 - 0 - 1.52451
233 - 0 - 1.54838
234 - 0 - 1.56201
235 - 0 - 1.57035
236 - 0 - 1.58077
237 - 0 - 1.5985
238 - 0 - 1.60483
239 - 0 - 1.62042
240 - 0 - 1.63454
241 - 0 - 1.65459
242 - 0 - 1.66885
243 - 0 - 1.69963
244 - 0 - 1.72022
245 - 0 - 1.74262
246 - 0 - 1.76287
247 - 0 - 1.77926
248 - 0 - 1.79423
249 - 0 - 1.82834
250 - 0 - 1.84781
251 - 0 - 1.85978
252 - 0 - 1.89301
253 - 0 - 1.91519
254 - 0 - 1.95675
255 - 0 - 1.97048
256 - 0 - 1.9974
257 - 0 - 2.02939
258 - 0 - 2.05987
259 - 0 - 2.08251
260 - 0 - 2.10186
261 - 0 - 2.14106
262 - 0 - 2.16057
263 - 0 - 2.17982
264 - 0 - 2.20211
265 - 0 - 2.21618
266 - 0 - 2.23001
267 - 0 - 2.23998
268 - 0 - 2.3107
269 - 0 - 2.34474
270 - 0 - 2.36983
271 - 0 - 2.38376
272 - 0 - 2.38854
273 - 0 - 2.42141
274 - 0 - 2.44604
275 - 0 - 2.45436
276 - 0 - 2.47383
277 - 0 - 2.48919
278 - 0 - 2.54573
279 - 0 - 2.55892
280 - 0 - 2.57467
281 - 0 - 2.58065
282 - 0 - 2.59367
283 - 0 - 2.60303
284 - 0 - 2.63315
285 - 0 - 2.64886
286 - 0 - 2.66273
287 - 0 - 2.70088
288 - 0 - 2.70747
289 - 0 - 2.72406
290 - 0 - 2.75669
291 - 0 - 2.76486
292 - 0 - 2.79928
293 - 0 - 2.85547
294 - 0 - 2.88634
295 - 0 - 2.9113
296 - 0 - 2.95094
297 - 0 - 2.96804
298 - 0 - 2.97823
299 - 0 - 2.98735
300 - 0 - 3.00786
301 - 0 - 3.02755
302 - 0 - 3.0662
303 - 0 - 3.085
304 - 0 - 3.1056
305 - 0 - 3.12078
306 - 0 - 3.13629
307 - 0 - 3.17241
308 - 0 - 3.18663
309 - 0 - 3.19824
310 - 0 - 3.22068
311 - 0 - 3.22419
312 - 0 - 3.27157
313 - 0 - 3.27551
314 - 0 - 3.27846
315 - 0 - 3.28945
316 - 0 - 3.29376
317 - 0 - 3.30785
318 - 0 - 3.33086
319 - 0 - 3.34498
320 - 0 - 3.372
321 - 0 - 3.37902
322 - 0 - 3.38918
323 - 0 - 3.41143
324 - 0 - 3.43422
325 - 0 - 3.44099
326 - 0 - 3.45703
327 - 0 - 3.47112
328 - 0 - 3.49319
329 - 0 - 3.53501
330 - 0 - 3.55113
331 - 0 - 3.5685
332 - 0 - 3.58075
333 - 0 - 3.58941
334 - 0 - 3.60779
335 - 0 - 3.62526
336 - 0 - 3.63565
337 - 0 - 3.67295
338 - 0 - 3.69584
339 - 0 - 3.71441
340 - 0 - 3.73884
341 - 0 - 3.75627
342 - 0 - 3.78451
343 - 0 - 3.8482
344 - 0 - 3.89181
345 - 0 - 3.97354
346 - 0 - 4.03835
347 - 0 - 4.06731
348 - 0 - 4.13023
349 - 0 - 4.18051
350 - 0 - 4.21119
351 - 0 - 4.24606
352 - 0 - 4.31669
353 - 0 - 4.39731
354 - 0 - 4.47589
355 - 0 - 4.6095
356 - 0 - 4.67858
357 - 0 - 4.69526
358 - 0 - 4.75561
359 - 0 - 4.7865
360 - 0 - 4.80486
361 - 0 - 4.83394
362 - 0 - 4.85251
363 - 0 - 4.89043
364 - 0 - 4.90389
365 - 0 - 4.91026
366 - 0 - 4.92238
367 - 0 - 4.94976
368 - 0 - 4.96624
369 - 0 - 5.15163
370 - 0 - 5.16556
371 - 0 - 5.24968
372 - 0 - 5.27488
373 - 0 - 5.38127
374 - 0 - 5.52695
375 - 0 - 5.80472
376 - 0 - 5.94703
377 - 0 - 6.18668
378 - 0 - 6.5769
379 - 0 - 6.62602
380 - 0 - 6.64323
381 - 0 - 6.65244
382 - 0 - 6.66341
383 - 0 - 6.73924
384 - 0 - 6.78757
385 - 0 - 6.82285
386 - 0 - 6.87805
387 - 0 - 6.88676
388 - 0 - 7.01579
389 - 0 - 7.06202
390 - 0 - 7.11121
391 - 0 - 7.11703
392 - 0 - 7.13822
393 - 0 - 23.55081
394 - 0 - 23.73647
395 - 0 - 23.74881
396 - 0 - 23.80402
397 - 0 - 23.83803
398 - 0 - 23.90267
399 - 0 - 23.92575
400 - 0 - 24.11447
401 - 0 - 35.38064
402 - 0 - 35.50487
403 - 0 - 49.78445
404 - 0 - 49.85626
405 - 0 - 49.86442
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.68153  
2 C 0.72565  
3 N -0.54978  
4 C 0.36236  
5 C -0.24783  
6 C -0.03449  
7 C -0.18854  
8 C -0.01944  
9 C -0.25744  
10 H 0.28074  
11 H 0.25965  
12 N 0.52120  
13 O -0.31630  
14 O -0.31816  
15 H 0.30659  
16 H 0.26028  
17 H 0.23849  
18 H 0.41335  
19 O -0.50698  
20 H 0.26339  
21 H 0.24395  
22 H 0.24481  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999252851 - -10.196408902
2 C1 Val(2S) 1.121983159 - -0.434505179
3 C1 Ryd(4S) 0.000305879 - 0.955412837
4 C1 Ryd(3S) 0.000153984 - 0.482366745
5 C1 Ryd(5S) 0.000001479 - 23.227395875
6 C1 Val(2p) 1.112277050 - -0.274414235
7 C1 Ryd(4p) 0.001741405 - 0.534683888
8 C1 Ryd(3p) 0.000199630 - 0.154765033
9 C1 Ryd(5p) 0.000085438 - 2.789904141
10 C1 Val(2p) 1.218987835 - -0.273382729
11 C1 Ryd(4p) 0.001917370 - 0.520811098
12 C1 Ryd(3p) 0.000060209 - 0.259084170
13 C1 Ryd(5p) 0.000022542 - 2.864231788
14 C1 Val(2p) 1.217087250 - -0.273776775
15 C1 Ryd(4p) 0.000218173 - 0.451453338
16 C1 Ryd(3p) 0.000039472 - 0.124682263
17 C1 Ryd(5p) 0.000022645 - 2.851435939
18 C1 Ryd(3d) 0.001352715 - 1.554612051
19 C1 Ryd(4d) 0.000125033 - 3.121007153
20 C1 Ryd(3d) 0.000673296 - 1.055641355
21 C1 Ryd(4d) 0.000187504 - 2.754779937
22 C1 Ryd(3d) 0.001898988 - 1.371996426
23 C1 Ryd(4d) 0.000037336 - 3.049908155
24 C1 Ryd(3d) 0.001361275 - 1.319276806
25 C1 Ryd(4d) 0.000088071 - 2.966957668
26 C1 Ryd(3d) 0.001406597 - 1.406143515
27 C1 Ryd(4d) 0.000038725 - 3.074053946
28 C2 Cor(1S) 1.999436958 - -10.357071683
29 C2 Val(2S) 0.810232706 - -0.338690118
30 C2 Ryd(3S) 0.004528229 - 0.573866215
31 C2 Ryd(4S) 0.000170520 - 2.605787020
32 C2 Ryd(5S) 0.000037978 - 20.562943478
33 C2 Val(2p) 0.896357717 - -0.237264235
34 C2 Ryd(4p) 0.004999888 - 1.188354819
35 C2 Ryd(3p) 0.000434899 - 0.518892318
36 C2 Ryd(5p) 0.000146362 - 2.142309063
37 C2 Val(2p) 0.776815479 - -0.184824000
38 C2 Ryd(4p) 0.016919341 - 0.927655544
39 C2 Ryd(3p) 0.000494698 - 0.513126062
40 C2 Ryd(5p) 0.000106275 - 2.329045337
41 C2 Val(2p) 0.756132136 - -0.304848114
42 C2 Ryd(4p) 0.000865718 - 0.612540416
43 C2 Ryd(3p) 0.000416254 - 0.320861865
44 C2 Ryd(5p) 0.000214906 - 2.179812513
45 C2 Ryd(4d) 0.002314060 - 3.259202933
46 C2 Ryd(3d) 0.000026682 - 3.022823025
47 C2 Ryd(4d) 0.000604154 - 2.463949580
48 C2 Ryd(3d) 0.000072468 - 2.201500177
49 C2 Ryd(4d) 0.001363316 - 2.721688617
50 C2 Ryd(3d) 0.000046071 - 2.324717265
51 C2 Ryd(4d) 0.001159548 - 3.239101704
52 C2 Ryd(3d) 0.000046163 - 3.041664558
53 C2 Ryd(4d) 0.000267576 - 2.714808427
54 C2 Ryd(3d) 0.000136112 - 2.452935639
55 N3 Cor(1S) 1.999226342 - -14.400220058
56 N3 Val(2S) 1.275249576 - -0.763087851
57 N3 Ryd(4S) 0.001371517 - 1.426172589
58 N3 Ryd(3S) 0.000051226 - 1.370739125
59 N3 Ryd(5S) 0.000001579 - 34.539735159
60 N3 Val(2p) 1.328517296 - -0.473735449
61 N3 Ryd(4p) 0.002362523 - 0.937606415
62 N3 Ryd(3p) 0.000327749 - 0.810612225
63 N3 Ryd(5p) 0.000103023 - 4.316001098
64 N3 Val(2p) 1.391690447 - -0.462653195
65 N3 Ryd(4p) 0.004686305 - 1.023126583
66 N3 Ryd(3p) 0.000231405 - 0.831807075
67 N3 Ryd(5p) 0.000039762 - 4.298555433
68 N3 Val(2p) 1.536109220 - -0.471248554
69 N3 Ryd(3p) 0.002416324 - 0.397178218
70 N3 Ryd(4p) 0.000660902 - 0.486696885
71 N3 Ryd(5p) 0.000010700 - 3.648187674
72 N3 Ryd(3d) 0.001352799 - 1.639651449
73 N3 Ryd(4d) 0.000154566 - 4.934225057
74 N3 Ryd(3d) 0.000516453 - 1.211723915
75 N3 Ryd(4d) 0.000075792 - 4.614230297
76 N3 Ryd(3d) 0.000401215 - 1.057594885
77 N3 Ryd(4d) 0.000030850 - 4.455721508
78 N3 Ryd(3d) 0.002028664 - 1.698561606
79 N3 Ryd(4d) 0.000192770 - 4.921066585
80 N3 Ryd(3d) 0.001929102 - 1.396409029
81 N3 Ryd(4d) 0.000040363 - 4.711129584
82 C4 Cor(1S) 1.999127103 - -10.326994513
83 C4 Val(2S) 0.858969700 - -0.366147709
84 C4 Ryd(3S) 0.001513814 - 0.780179929
85 C4 Ryd(4S) 0.000106530 - 3.232521253
86 C4 Ryd(5S) 0.000019279 - 18.637914347
87 C4 Val(2p) 0.892247912 - -0.245932356
88 C4 Ryd(4p) 0.006888573 - 0.862856890
89 C4 Ryd(3p) 0.000203973 - 0.644810321
90 C4 Ryd(5p) 0.000079197 - 3.097657591
91 C4 Val(2p) 1.088244742 - -0.281855434
92 C4 Ryd(4p) 0.005369731 - 1.109310673
93 C4 Ryd(3p) 0.000325668 - 0.430710285
94 C4 Ryd(5p) 0.000131721 - 2.931353776
95 C4 Val(2p) 0.776926060 - -0.329604334
96 C4 Ryd(4p) 0.000401135 - 0.422738828
97 C4 Ryd(3p) 0.000330218 - 0.355056466
98 C4 Ryd(5p) 0.000041388 - 2.399662769
99 C4 Ryd(3d) 0.000582209 - 2.200356795
100 C4 Ryd(4d) 0.001075403 - 3.451678964
101 C4 Ryd(3d) 0.001268928 - 1.607934404
102 C4 Ryd(4d) 0.000148301 - 2.578147684
103 C4 Ryd(3d) 0.000517548 - 1.579069933
104 C4 Ryd(4d) 0.000063076 - 2.584790332
105 C4 Ryd(3d) 0.001107462 - 2.139142746
106 C4 Ryd(4d) 0.000951950 - 3.322531586
107 C4 Ryd(3d) 0.000745002 - 1.942912685
108 C4 Ryd(4d) 0.000251135 - 2.839823210
109 C5 Cor(1S) 1.999012475 - -10.237885354
110 C5 Val(2S) 0.954767003 - -0.379115656
111 C5 Ryd(3S) 0.001697462 - 0.974298251
112 C5 Ryd(4S) 0.000099494 - 1.490000130
113 C5 Ryd(5S) 0.000014461 - 20.718222405
114 C5 Val(2p) 1.102705901 - -0.276238979
115 C5 Ryd(4p) 0.004804861 - 0.862198356
116 C5 Ryd(3p) 0.000373063 - 0.349097778
117 C5 Ryd(5p) 0.000146659 - 3.198462224
118 C5 Val(2p) 1.142225886 - -0.268479731
119 C5 Ryd(4p) 0.005478491 - 0.918851331
120 C5 Ryd(3p) 0.000202916 - 0.254839508
121 C5 Ryd(5p) 0.000078194 - 3.212954400
122 C5 Val(2p) 1.029686003 - -0.318071404
123 C5 Ryd(4p) 0.000547926 - 0.397733356
124 C5 Ryd(3p) 0.000318947 - 0.160751460
125 C5 Ryd(5p) 0.000038801 - 2.597516261
126 C5 Ryd(3d) 0.001014203 - 1.771134130
127 C5 Ryd(4d) 0.000610108 - 3.452781465
128 C5 Ryd(3d) 0.000468822 - 1.145121751
129 C5 Ryd(4d) 0.000103119 - 3.004293577
130 C5 Ryd(3d) 0.000570800 - 1.035072764
131 C5 Ryd(4d) 0.000045640 - 2.935863951
132 C5 Ryd(3d) 0.000685752 - 1.943539504
133 C5 Ryd(4d) 0.000502258 - 3.481646428
134 C5 Ryd(3d) 0.001577049 - 1.498686473
135 C5 Ryd(4d) 0.000058462 - 3.202626358
136 C6 Cor(1S) 1.999096559 - -10.249614432
137 C6 Val(2S) 0.969518241 - -0.390252005
138 C6 Ryd(3S) 0.001618302 - 0.932397044
139 C6 Ryd(4S) 0.000194270 - 1.259436209
140 C6 Ryd(5S) 0.000017066 - 21.215186134
141 C6 Val(2p) 1.109283965 - -0.256307808
142 C6 Ryd(4p) 0.004784908 - 0.809065376
143 C6 Ryd(3p) 0.000353585 - 0.386239540
144 C6 Ryd(5p) 0.000132979 - 3.340845826
145 C6 Val(2p) 1.101855466 - -0.255202325
146 C6 Ryd(4p) 0.005660820 - 0.775079916
147 C6 Ryd(3p) 0.000404175 - 0.316768521
148 C6 Ryd(5p) 0.000096897 - 3.246045132
149 C6 Val(2p) 0.833482593 - -0.307669606
150 C6 Ryd(4p) 0.001998369 - 0.362108597
151 C6 Ryd(3p) 0.000262012 - 0.341466082
152 C6 Ryd(5p) 0.000037705 - 2.583313887
153 C6 Ryd(3d) 0.000631279 - 1.736334307
154 C6 Ryd(4d) 0.000645319 - 3.467138633
155 C6 Ryd(3d) 0.000917295 - 1.168646259
156 C6 Ryd(4d) 0.000127256 - 3.000850526
157 C6 Ryd(3d) 0.000214171 - 1.163523924
158 C6 Ryd(4d) 0.000116579 - 2.995381130
159 C6 Ryd(3d) 0.001146914 - 1.862808732
160 C6 Ryd(4d) 0.000284402 - 3.459413333
161 C6 Ryd(3d) 0.001494721 - 1.471011786
162 C6 Ryd(4d) 0.000109538 - 3.167507134
163 C7 Cor(1S) 1.998958080 - -10.292110094
164 C7 Val(2S) 0.997597145 - -0.439840799
165 C7 Ryd(3S) 0.001954620 - 0.984333363
166 C7 Ryd(4S) 0.000273453 - 1.412483712
167 C7 Ryd(5S) 0.000004894 - 22.085409575
168 C7 Val(2p) 0.953658878 - -0.304894106
169 C7 Ryd(3p) 0.004925090 - 0.605223422
170 C7 Ryd(4p) 0.000300432 - 0.610952301
171 C7 Ryd(5p) 0.000084413 - 2.856116692
172 C7 Val(2p) 1.087363304 - -0.311486232
173 C7 Ryd(4p) 0.007016877 - 0.724367469
174 C7 Ryd(3p) 0.000425336 - 0.507772869
175 C7 Ryd(5p) 0.000173927 - 2.766012327
176 C7 Val(2p) 1.126863631 - -0.324889662
177 C7 Ryd(4p) 0.001047493 - 0.509160186
178 C7 Ryd(3p) 0.000236160 - 0.415022999
179 C7 Ryd(5p) 0.000100531 - 2.715361953
180 C7 Ryd(3d) 0.001116972 - 1.605839370
181 C7 Ryd(4d) 0.000346378 - 3.405283824
182 C7 Ryd(3d) 0.001783470 - 1.285660391
183 C7 Ryd(4d) 0.000175743 - 3.211251486
184 C7 Ryd(3d) 0.000603557 - 1.265756060
185 C7 Ryd(4d) 0.000099588 - 3.027276979
186 C7 Ryd(3d) 0.000970735 - 1.563165369
187 C7 Ryd(4d) 0.000617863 - 3.180312412
188 C7 Ryd(3d) 0.001771793 - 1.515968292
189 C7 Ryd(4d) 0.000069176 - 3.276644880
190 C8 Cor(1S) 1.999108096 - -10.249412116
191 C8 Val(2S) 0.973054049 - -0.390979574
192 C8 Ryd(3S) 0.001315357 - 0.992784880
193 C8 Ryd(4S) 0.000214350 - 1.555947820
194 C8 Ryd(5S) 0.000018733 - 20.823560593
195 C8 Val(2p) 1.062128227 - -0.245919300
196 C8 Ryd(4p) 0.004360238 - 0.767199912
197 C8 Ryd(3p) 0.000417346 - 0.476208861
198 C8 Ryd(5p) 0.000142777 - 3.344078145
199 C8 Val(2p) 1.142841007 - -0.255191988
200 C8 Ryd(4p) 0.005570255 - 0.833058646
201 C8 Ryd(3p) 0.000358786 - 0.284085217
202 C8 Ryd(5p) 0.000084504 - 3.296498640
203 C8 Val(2p) 0.822158134 - -0.306034682
204 C8 Ryd(4p) 0.001705483 - 0.367722259
205 C8 Ryd(3p) 0.000265620 - 0.359661994
206 C8 Ryd(5p) 0.000036042 - 2.577825676
207 C8 Ryd(3d) 0.000813731 - 1.667924403
208 C8 Ryd(4d) 0.000553424 - 3.459906164
209 C8 Ryd(3d) 0.000691289 - 1.214416699
210 C8 Ryd(4d) 0.000137726 - 3.058604370
211 C8 Ryd(3d) 0.000397464 - 1.109961602
212 C8 Ryd(4d) 0.000098299 - 2.960867235
213 C8 Ryd(3d) 0.000974715 - 2.013094974
214 C8 Ryd(4d) 0.000426691 - 3.495230077
215 C8 Ryd(3d) 0.001468838 - 1.497577618
216 C8 Ryd(4d) 0.000097231 - 3.180447698
217 C9 Cor(1S) 1.998995381 - -10.226132114
218 C9 Val(2S) 0.961849803 - -0.368890532
219 C9 Ryd(3S) 0.001897238 - 0.954122618
220 C9 Ryd(4S) 0.000106900 - 1.172412943
221 C9 Ryd(5S) 0.000014746 - 21.034507393
222 C9 Val(2p) 1.143542053 - -0.267473649
223 C9 Ryd(4p) 0.004660969 - 1.061728548
224 C9 Ryd(3p) 0.000333654 - 0.561258551
225 C9 Ryd(5p) 0.000129241 - 3.153002063
226 C9 Val(2p) 1.128823008 - -0.254505534
227 C9 Ryd(4p) 0.005476371 - 0.881798779
228 C9 Ryd(3p) 0.000308953 - 0.384111629
229 C9 Ryd(5p) 0.000094712 - 3.176772473
230 C9 Val(2p) 1.004206517 - -0.305772530
231 C9 Ryd(4p) 0.000824785 - 0.399375681
232 C9 Ryd(3p) 0.000358270 - 0.234686734
233 C9 Ryd(5p) 0.000045051 - 2.615373185
234 C9 Ryd(3d) 0.000841127 - 1.836663991
235 C9 Ryd(4d) 0.000706685 - 3.498474576
236 C9 Ryd(3d) 0.000677379 - 1.164534505
237 C9 Ryd(4d) 0.000076146 - 2.966262507
238 C9 Ryd(3d) 0.000526525 - 1.110181653
239 C9 Ryd(4d) 0.000057599 - 2.930765665
240 C9 Ryd(3d) 0.001036872 - 1.972422334
241 C9 Ryd(4d) 0.000337006 - 3.434814392
242 C9 Ryd(3d) 0.001455165 - 1.564982898
243 C9 Ryd(4d) 0.000055504 - 3.192606627
244 H10 Val(1S) 0.717336870 - -0.091864566
245 H10 Ryd(2S) 0.001137973 - 1.278994465
246 H10 Ryd(3S) 0.000148432 - 1.457190218
247 H10 Ryd(2p) 0.000198677 - 2.583007522
248 H10 Ryd(2p) 0.000240389 - 2.689152971
249 H10 Ryd(2p) 0.000195148 - 1.817922121
250 H11 Val(1S) 0.738714339 - -0.108988769
251 H11 Ryd(2S) 0.000867642 - 1.172243541
252 H11 Ryd(3S) 0.000130178 - 1.538049806
253 H11 Ryd(2p) 0.000094651 - 2.452430628
254 H11 Ryd(2p) 0.000377090 - 2.690154057
255 H11 Ryd(2p) 0.000162168 - 1.801399966
256 N12 Cor(1S) 1.999564642 - -14.574434407
257 N12 Val(2S) 1.094101123 - -0.693133821
258 N12 Ryd(4S) 0.007067591 - 0.979365095
259 N12 Ryd(3S) 0.000391389 - 0.830146291
260 N12 Ryd(5S) 0.000011757 - 34.923915909
261 N12 Val(2p) 1.168252986 - -0.461625649
262 N12 Ryd(4p) 0.008228573 - 0.714983772
263 N12 Ryd(3p) 0.001224757 - 0.518190924
264 N12 Ryd(5p) 0.000029362 - 3.825780123
265 N12 Val(2p) 1.002666984 - -0.420912657
266 N12 Ryd(4p) 0.019237784 - 0.839006103
267 N12 Ryd(3p) 0.000199074 - 0.394792039
268 N12 Ryd(5p) 0.000039228 - 4.429324071
269 N12 Val(2p) 1.156939867 - -0.472550855
270 N12 Ryd(4p) 0.004806625 - 0.622799847
271 N12 Ryd(3p) 0.000729821 - 0.422463577
272 N12 Ryd(5p) 0.000042511 - 3.650727484
273 N12 Ryd(3d) 0.004609627 - 2.162636486
274 N12 Ryd(4d) 0.000099640 - 4.561965680
275 N12 Ryd(3d) 0.000612683 - 1.710234436
276 N12 Ryd(4d) 0.000098137 - 4.401644285
277 N12 Ryd(3d) 0.004470070 - 1.958388349
278 N12 Ryd(4d) 0.000049973 - 4.396163548
279 N12 Ryd(3d) 0.003812307 - 2.229606936
280 N12 Ryd(4d) 0.000066496 - 4.652702982
281 N12 Ryd(3d) 0.001373538 - 1.826419146
282 N12 Ryd(4d) 0.000068771 - 4.405980261
283 O13 Cor(1S) 1.999779331 - -19.100500222
284 O13 Val(2S) 1.741745143 - -1.062151459
285 O13 Ryd(3S) 0.001559748 - 1.163947484
286 O13 Ryd(4S) 0.000197817 - 1.794268277
287 O13 Ryd(5S) 0.000000201 - 49.226562618
288 O13 Val(2p) 1.687536746 - -0.445243738
289 O13 Ryd(3p) 0.002462440 - 0.616190588
290 O13 Ryd(4p) 0.000146887 - 0.847006446
291 O13 Ryd(5p) 0.000013007 - 4.859299006
292 O13 Val(2p) 1.335677666 - -0.426182324
293 O13 Ryd(3p) 0.001652101 - 0.594768149
294 O13 Ryd(4p) 0.000125443 - 0.806100205
295 O13 Ryd(5p) 0.000073617 - 5.132266399
296 O13 Val(2p) 1.528280773 - -0.441566958
297 O13 Ryd(3p) 0.002109219 - 0.523728102
298 O13 Ryd(4p) 0.000134213 - 0.805417216
299 O13 Ryd(5p) 0.000003660 - 4.758873221
300 O13 Ryd(3d) 0.003881058 - 1.867925902
301 O13 Ryd(4d) 0.000032624 - 6.820335732
302 O13 Ryd(3d) 0.000780636 - 1.509768060
303 O13 Ryd(4d) 0.000007696 - 6.555586854
304 O13 Ryd(3d) 0.003759448 - 1.741506605
305 O13 Ryd(4d) 0.000036222 - 6.742079180
306 O13 Ryd(3d) 0.004593942 - 1.931265971
307 O13 Ryd(4d) 0.000040018 - 6.834116751
308 O13 Ryd(3d) 0.001658817 - 1.640748203
309 O13 Ryd(4d) 0.000014837 - 6.633427154
310 O14 Cor(1S) 1.999779261 - -19.101371640
311 O14 Val(2S) 1.742208002 - -1.062518160
312 O14 Ryd(3S) 0.001691750 - 1.149948325
313 O14 Ryd(4S) 0.000180792 - 1.811353287
314 O14 Ryd(5S) 0.000000193 - 49.189520812
315 O14 Val(2p) 1.626665485 - -0.442206278
316 O14 Ryd(3p) 0.002123077 - 0.603725963
317 O14 Ryd(4p) 0.000136190 - 0.797334372
318 O14 Ryd(5p) 0.000021413 - 4.911372115
319 O14 Val(2p) 1.456346422 - -0.433005869
320 O14 Ryd(3p) 0.002240328 - 0.587752924
321 O14 Ryd(4p) 0.000145467 - 0.856114508
322 O14 Ryd(5p) 0.000064572 - 5.082936230
323 O14 Val(2p) 1.470038639 - -0.438926696
324 O14 Ryd(3p) 0.001716786 - 0.525183916
325 O14 Ryd(4p) 0.000126912 - 0.765808664
326 O14 Ryd(5p) 0.000012501 - 4.812045928
327 O14 Ryd(3d) 0.003542342 - 1.859261225
328 O14 Ryd(4d) 0.000025305 - 6.780767916
329 O14 Ryd(3d) 0.001623140 - 1.602786581
330 O14 Ryd(4d) 0.000012093 - 6.625491555
331 O14 Ryd(3d) 0.003040823 - 1.747637072
332 O14 Ryd(4d) 0.000020998 - 6.711560428
333 O14 Ryd(3d) 0.004040958 - 1.850456389
334 O14 Ryd(4d) 0.000042348 - 6.818566916
335 O14 Ryd(3d) 0.002291061 - 1.627338647
336 O14 Ryd(4d) 0.000025487 - 6.638099308
337 H15 Val(1S) 0.691659393 - -0.157465521
338 H15 Ryd(2S) 0.001058935 - 0.683854779
339 H15 Ryd(3S) 0.000061342 - 1.866020165
340 H15 Ryd(2p) 0.000122110 - 2.189202709
341 H15 Ryd(2p) 0.000152645 - 2.094602092
342 H15 Ryd(2p) 0.000359893 - 2.654977532
343 H16 Val(1S) 0.738116279 - -0.113708030
344 H16 Ryd(2S) 0.000818301 - 1.162698984
345 H16 Ryd(3S) 0.000135598 - 1.509452651
346 H16 Ryd(2p) 0.000174442 - 2.522839431
347 H16 Ryd(2p) 0.000301911 - 2.607449025
348 H16 Ryd(2p) 0.000169725 - 1.803494700
349 H17 Val(1S) 0.760038879 - -0.142097410
350 H17 Ryd(2S) 0.000663711 - 1.278075690
351 H17 Ryd(3S) 0.000127505 - 1.422673320
352 H17 Ryd(2p) 0.000073205 - 2.470532735
353 H17 Ryd(2p) 0.000385069 - 2.665787504
354 H17 Ryd(2p) 0.000218071 - 1.777502798
355 H18 Val(1S) 0.583917243 - -0.129903910
356 H18 Ryd(2S) 0.001471276 - 0.478659048
357 H18 Ryd(3S) 0.000353448 - 1.981704732
358 H18 Ryd(2p) 0.000140206 - 2.273985641
359 H18 Ryd(2p) 0.000308411 - 2.746025877
360 H18 Ryd(2p) 0.000458576 - 1.731251329
361 O19 Cor(1S) 1.999720981 - -19.018511207
362 O19 Val(2S) 1.689832621 - -1.071979486
363 O19 Ryd(4S) 0.000958348 - 1.438422756
364 O19 Ryd(3S) 0.000104977 - 1.158658318
365 O19 Ryd(5S) 0.000000465 - 49.327221078
366 O19 Val(2p) 1.826257519 - -0.441489928
367 O19 Ryd(4p) 0.002645976 - 0.843149446
368 O19 Ryd(3p) 0.000200121 - 0.814928821
369 O19 Ryd(5p) 0.000009251 - 5.007901682
370 O19 Val(2p) 1.590957947 - -0.487478010
371 O19 Ryd(3p) 0.000392837 - 0.655591095
372 O19 Ryd(4p) 0.000130798 - 0.968005205
373 O19 Ryd(5p) 0.000081388 - 5.382683084
374 O19 Val(2p) 1.372307939 - -0.426856352
375 O19 Ryd(3p) 0.000732761 - 0.495476633
376 O19 Ryd(4p) 0.000093452 - 0.691365836
377 O19 Ryd(5p) 0.000010123 - 4.824978544
378 O19 Ryd(3d) 0.006397624 - 1.667999585
379 O19 Ryd(4d) 0.000078309 - 6.832502849
380 O19 Ryd(3d) 0.000126011 - 1.333619472
381 O19 Ryd(4d) 0.000007025 - 6.564960188
382 O19 Ryd(3d) 0.006115635 - 1.460690699
383 O19 Ryd(4d) 0.000024806 - 6.704268129
384 O19 Ryd(3d) 0.007228357 - 1.864632365
385 O19 Ryd(4d) 0.000025351 - 6.834404355
386 O19 Ryd(3d) 0.002533844 - 1.559348035
387 O19 Ryd(4d) 0.000007943 - 6.694923586
388 H20 Val(1S) 0.735445973 - -0.096527972
389 H20 Ryd(2S) 0.000569676 - 0.812439715
390 H20 Ryd(3S) 0.000085064 - 1.697173342
391 H20 Ryd(2p) 0.000174404 - 2.370748661
392 H20 Ryd(2p) 0.000188789 - 2.214431640
393 H20 Ryd(2p) 0.000143249 - 1.757991923
394 H21 Val(1S) 0.754842838 - -0.129176036
395 H21 Ryd(2S) 0.000666799 - 0.456181872
396 H21 Ryd(3S) 0.000096349 - 2.041939988
397 H21 Ryd(2p) 0.000119545 - 1.869702430
398 H21 Ryd(2p) 0.000150618 - 2.127703571
399 H21 Ryd(2p) 0.000171994 - 2.261809663
400 H22 Val(1S) 0.753982658 - -0.128651159
401 H22 Ryd(2S) 0.000667255 - 0.457407576
402 H22 Ryd(3S) 0.000095672 - 2.040368416
403 H22 Ryd(2p) 0.000108962 - 1.827744438
404 H22 Ryd(2p) 0.000138331 - 2.032966216
405 H22 Ryd(2p) 0.000194606 - 2.398557158

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.86%)p2.72(72.95%)d0.01(0.19%) 0.997543609 - -0.292076584
2 BD(1)C2(C1) 2s(39.99%)p1.50(59.98%)d0.00(0.03%) 1.034135061 - -0.323879259
3 BD(1)C1(H20) 1s(25.28%)p2.95(74.64%)d0.00(0.08%) 1.249469144 - -0.313746042
4 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.735631158 - -0.095182826
5 BD(1)C1(H21) 1s(23.92%)p3.17(75.94%)d0.01(0.13%) 1.215576835 - -0.317037077
6 BD(1)H21(C1) 21s(99.98%)p0.00(0.02%) 0.755014615 - -0.127908976
7 BD(1)C1(H22) 1s(23.91%)p3.18(75.96%)d0.01(0.13%) 1.216079175 - -0.317050733
8 BD(1)H22(C1) 22s(99.98%)p0.00(0.02%) 0.754154029 - -0.127384772
9 BD(1)C2(N3) 2s(26.55%)p2.76(73.34%)d0.00(0.11%) 0.760574903 - -0.259435545
10 BD(1)N3(C2) 3s(33.97%)p1.94(65.94%)d0.00(0.10%) 1.349549176 - -0.575204014
11 BD(1)C2(O19) 2s(33.50%)p1.98(66.39%)d0.00(0.11%) 0.697920048 - -0.142956082
12 BD(1)O19(C2) 19s(42.98%)p1.31(56.46%)d0.01(0.56%) 1.311273658 - -0.689219212
13 BD(2)C2(O19) 2s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.753573995 - -0.305136295
14 BD(2)O19(C2) 19s(0.00%)p1.00(99.56%)d0.00(0.44%) 1.370654906 - -0.428752544
15 BD(1)N3(C4) 3s(40.05%)p1.49(59.82%)d0.00(0.13%) 1.232556608 - -0.554374454
16 BD(1)C4(N3) 4s(29.50%)p2.39(70.41%)d0.00(0.10%) 0.780261788 - -0.240151238
17 BD(2)N3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.540249752 - -0.470726807
18 BD(2)C4(N3) 4s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.773965156 - -0.325217870
19 BD(1)N3(H18) 3s(25.85%)p2.86(74.04%)d0.00(0.12%) 1.415530477 - -0.561756754
20 BD(1)H18(N3) 18s(99.96%)p0.00(0.04%) 0.584145418 - -0.123851101
21 BD(1)C4(C5) 4s(34.31%)p1.91(65.63%)d0.00(0.06%) 1.028240022 - -0.318131022
22 BD(1)C5(C4) 5s(32.32%)p2.09(67.54%)d0.00(0.15%) 0.967702805 - -0.292278572
23 BD(1)C4(C9) 4s(36.04%)p1.77(63.92%)d0.00(0.04%) 1.037697512 - -0.321583022
24 BD(1)C9(C4) 9s(31.48%)p2.17(68.37%)d0.00(0.15%) 0.961304090 - -0.278214472
25 BD(1)C5(C6) 5s(38.12%)p1.62(61.78%)d0.00(0.10%) 1.011031443 - -0.265476424
26 BD(1)C6(C5) 6s(37.96%)p1.63(61.92%)d0.00(0.12%) 0.981400671 - -0.247811454
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.93%)d0.00(0.06%) 1.029061836 - -0.318817602
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.833153905 - -0.308342849
29 BD(1)C5(H17) 5s(29.43%)p2.40(70.53%)d0.00(0.05%) 1.229343200 - -0.347556664
30 BD(1)H17(C5) 17s(99.96%)p0.00(0.04%) 0.760395306 - -0.139540816
31 BD(1)C6(C7) 6s(31.97%)p2.12(67.90%)d0.00(0.13%) 0.959696744 - -0.293905762
32 BD(1)C7(C6) 7s(30.95%)p2.23(68.97%)d0.00(0.08%) 1.037804395 - -0.333745545
33 BD(1)C6(H16) 6s(29.91%)p2.34(70.04%)d0.00(0.05%) 1.247326844 - -0.342198809
34 BD(1)H16(C6) 16s(99.95%)p0.00(0.05%) 0.738481534 - -0.111065719
35 BD(1)C7(C8) 7s(30.97%)p2.23(68.95%)d0.00(0.09%) 1.042796127 - -0.334610270
36 BD(1)C8(C7) 8s(31.96%)p2.13(67.92%)d0.00(0.12%) 0.954299936 - -0.291843550
37 BD(1)C7(N12) 7s(17.81%)p4.61(82.03%)d0.01(0.17%) 0.859550199 - -0.330984670
38 BD(1)N12(C7) 12s(31.16%)p2.21(68.80%)d0.00(0.05%) 1.272932975 - -0.579206902
39 BD(1)C7(H15) 7s(20.33%)p3.91(79.56%)d0.01(0.11%) 1.231154879 - -0.365014263
40 BD(1)H15(C7) 15s(99.96%)p0.00(0.04%) 0.691954436 - -0.155584507
41 BD(1)C8(C9) 8s(38.15%)p1.62(61.73%)d0.00(0.12%) 0.984189097 - -0.244806868
42 BD(1)C9(C8) 9s(37.28%)p1.68(62.62%)d0.00(0.10%) 1.009042673 - -0.255840460
43 BD(2)C8(C9) 8s(0.01%)p1.00(99.89%)d0.00(0.10%) 0.821549117 - -0.306535029
44 BD(2)C9(C8) 9s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.004196499 - -0.306469754
45 BD(1)C8(H11) 8s(29.72%)p2.36(70.23%)d0.00(0.05%) 1.247155802 - -0.337704881
46 BD(1)H11(C8) 11s(99.95%)p0.00(0.05%) 0.739074990 - -0.106231535
47 BD(1)C9(H10) 9s(31.15%)p2.21(68.80%)d0.00(0.05%) 1.271937667 - -0.337438076
48 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.717652159 - -0.088555938
49 BD(1)N12(O13) 12s(30.67%)p2.26(69.22%)d0.00(0.10%) 1.013897527 - -0.484366504
50 BD(1)O13(N12) 13s(23.55%)p3.23(76.00%)d0.02(0.45%) 1.074251814 - -0.501782764
51 BD(2)N12(O13) 12s(3.84%)p24.97(95.95%)d0.05(0.21%) 1.143124843 - -0.479619155
52 BD(2)O13(N12) 13s(1.85%)p52.73(97.80%)d0.19(0.34%) 1.395544715 - -0.443980280
53 BD(1)N12(O14) 12s(34.28%)p1.91(65.61%)d0.00(0.11%) 1.004171609 - -0.488191299
54 BD(1)O14(N12) 14s(24.30%)p3.10(75.25%)d0.02(0.45%) 1.063079819 - -0.503825705
55 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999249069 - -10.196502795
56 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999435343 - -10.357051583
57 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999225340 - -14.400866884
58 CR(1)C4 s(100.00%) 1.999126704 - -10.327114082
59 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999013577 - -10.238080229
60 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999097493 - -10.249798031
61 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998962266 - -10.292183952
62 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999108612 - -10.249597308
63 CR(1)C9 s(100.00%)p0.00(0.00%) 1.998995680 - -10.226344936
64 CR(1)N12 s(100.00%)p0.00(0.00%) 1.999565356 - -14.574062965
65 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999778043 - -19.101610123
66 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999778017 - -19.102471814
67 CR(1)O19 s(100.00%)p0.00(0.00%) 1.999719237 - -19.019913854
68 LP(1)O13 s(74.46%)p0.34(25.50%)d0.00(0.04%) 1.977706319 - -0.962718641
69 LP(2)O13 s(0.16%)p99.99(99.62%)d1.47(0.23%) 1.862360737 - -0.455741776
70 LP(1)O14 s(74.55%)p0.34(25.42%)d0.00(0.04%) 1.977387542 - -0.963628151
71 LP(2)O14 s(0.15%)p99.99(99.63%)d1.50(0.22%) 1.865683108 - -0.456190164
72 LP(3)O14 s(1.03%)p95.97(98.65%)d0.31(0.32%) 1.405929970 - -0.443284641
73 LP(1)O19 s(56.95%)p0.75(42.93%)d0.00(0.12%) 1.976240381 - -0.866383296
74 LP(2)O19 s(0.02%)p99.99(99.64%)d13.88(0.34%) 1.844570259 - -0.445061447
75 RY*(1)C1 s(2.37%)p40.19(95.29%)d0.99(2.34%) 0.001715862 - 0.638978128
76 RY*(2)C1 s(23.62%)p1.66(39.18%)d1.58(37.20%) 0.000848753 - 0.976568036
77 RY*(3)C1 s(2.47%)p16.12(39.88%)d23.30(57.64%) 0.000313260 - 0.681794737
78 RY*(4)C1 s(0.00%)p1.00(68.86%)d0.45(31.13%) 0.000282105 - 1.109555680
79 RY*(5)C1 s(0.01%)p99.99(10.52%)d99.99(89.47%) 0.000207466 - 0.728637846
80 RY*(6)C1 s(33.33%)p1.81(60.46%)d0.19(6.21%) 0.000113473 - 2.202210475
81 RY*(7)C1 s(17.23%)p1.92(33.07%)d2.88(49.70%) 0.000059531 - 1.027181795
82 RY*(8)C1 s(11.41%)p5.64(64.32%)d2.13(24.26%) 0.000007349 - 0.937628311
83 RY*(9)C1 s(3.31%)p28.97(96.05%)d0.19(0.64%) 0.000003678 - 2.576294113
84 RY*(10)C1 s(39.52%)p1.28(50.63%)d0.25(9.85%) 0.000007918 - 1.370915648
85 RY*(11)C1 s(0.01%)p1.00(87.08%)d0.15(12.92%) 0.000003475 - 0.194871013
86 RY*(12)C1 s(0.25%)p99.99(97.22%)d9.98(2.53%) 0.000001109 - 2.850819780
87 RY*(13)C1 s(0.22%)p99.99(99.44%)d1.51(0.34%) 0.000008346 - 0.153360988
88 RY*(14)C1 s(1.98%)p1.37(2.72%)d48.12(95.30%) 0.000002922 - 3.262234496
89 RY*(15)C1 s(63.58%)p0.24(15.42%)d0.33(21.00%) 0.000009486 - 0.706158241
90 RY*(16)C1 s(0.09%)p99.99(18.51%)d99.99(81.40%) 0.000001218 - 2.654385977
91 RY*(17)C1 s(0.03%)p99.99(13.76%)d99.99(86.20%) 0.000004979 - 1.273344283
92 RY*(18)C1 s(0.02%)p99.99(2.96%)d99.99(97.02%) 0.000000776 - 2.827055888
93 RY*(19)C1 s(0.49%)p3.57(1.75%)d99.99(97.76%) 0.000010226 - 1.477765944
94 RY*(20)C1 s(0.35%)p5.58(1.95%)d99.99(97.70%) 0.000001726 - 3.232265542
95 RY*(21)C1 s(99.46%)p0.00(0.47%)d0.00(0.07%) 0.000000089 - 22.923407779
96 RY*(22)C1 s(0.25%)p3.83(0.97%)d99.99(98.78%) 0.000004334 - 3.069094839
97 RY*(1)C2 s(13.94%)p6.17(85.98%)d0.01(0.08%) 0.016943108 - 0.884199671
98 RY*(2)C2 s(3.73%)p19.70(73.47%)d6.11(22.80%) 0.005390166 - 1.521957282
99 RY*(3)C2 s(11.61%)p3.13(36.34%)d4.48(52.04%) 0.002205266 - 2.140390725
100 RY*(4)C2 s(0.00%)p1.00(29.78%)d2.36(70.22%) 0.001609181 - 1.799922241
101 RY*(5)C2 s(23.09%)p1.44(33.31%)d1.89(43.60%) 0.000890560 - 1.529243714
102 RY*(6)C2 s(0.02%)p99.99(11.28%)d99.99(88.70%) 0.000625719 - 1.738185489
103 RY*(7)C2 s(28.82%)p0.75(21.64%)d1.72(49.54%) 0.000520347 - 1.979987693
104 RY*(8)C2 s(24.71%)p2.88(71.22%)d0.16(4.07%) 0.000228025 - 2.270406832
105 RY*(9)C2 s(0.02%)p99.99(67.08%)d99.99(32.90%) 0.000131661 - 1.032900956
106 RY*(10)C2 s(12.91%)p4.62(59.60%)d2.13(27.49%) 0.000045657 - 2.650549426
107 RY*(11)C2 s(29.10%)p0.43(12.60%)d2.00(58.30%) 0.000047707 - 8.648325774
108 RY*(12)C2 s(37.53%)p0.69(25.98%)d0.97(36.49%) 0.000031946 - 2.851264431
109 RY*(13)C2 s(3.31%)p24.09(79.67%)d5.15(17.02%) 0.000003445 - 1.604981620
110 RY*(14)C2 s(1.93%)p0.65(1.25%)d50.28(96.82%) 0.000002136 - 3.057567118
111 RY*(15)C2 s(11.68%)p6.08(70.97%)d1.49(17.35%) 0.000006196 - 4.673028185
112 RY*(16)C2 s(0.02%)p43.54(1.03%)d99.99(98.95%) 0.000001481 - 2.691315245
113 RY*(17)C2 s(55.35%)p0.01(0.37%)d0.80(44.28%) 0.000002327 - 10.469550434
114 RY*(18)C2 s(0.03%)p6.13(0.17%)d99.99(99.80%) 0.000001403 - 2.608836981
115 RY*(19)C2 s(0.15%)p99.99(94.07%)d39.67(5.78%) 0.000008414 - 0.600321826
116 RY*(20)C2 s(0.91%)p5.79(5.26%)d99.99(93.83%) 0.000003492 - 3.173315286
117 RY*(21)C2 s(0.00%)p1.00(97.32%)d0.03(2.68%) 0.000001053 - 2.288727989
118 RY*(22)C2 s(41.12%)p0.54(22.03%)d0.90(36.85%) 0.000007572 - 1.668368269
119 RY*(1)N3 s(4.51%)p20.17(91.08%)d0.98(4.41%) 0.004946361 - 1.103626450
120 RY*(2)N3 s(0.87%)p99.99(91.56%)d8.69(7.57%) 0.002702739 - 0.398176746
121 RY*(3)N3 s(17.62%)p4.39(77.26%)d0.29(5.12%) 0.002586709 - 1.063559430
122 RY*(4)N3 s(16.57%)p0.97(16.13%)d4.06(67.30%) 0.000679628 - 1.946175389
123 RY*(5)N3 s(45.96%)p0.44(20.24%)d0.74(33.80%) 0.000487422 - 1.332741277
124 RY*(6)N3 s(0.01%)p99.99(1.88%)d99.99(98.11%) 0.000365407 - 1.576710846
125 RY*(7)N3 s(8.99%)p2.80(25.18%)d7.32(65.83%) 0.000287450 - 1.790517238
126 RY*(8)N3 s(0.02%)p99.99(44.87%)d99.99(55.11%) 0.000178710 - 1.114860926
127 RY*(9)N3 s(1.99%)p6.71(13.35%)d42.51(84.65%) 0.000150915 - 1.869598483
128 RY*(10)N3 s(1.45%)p38.80(56.31%)d29.10(42.24%) 0.000083578 - 2.382814791
129 RY*(11)N3 s(1.21%)p70.16(84.90%)d11.48(13.89%) 0.000057116 - 2.875468621
130 RY*(12)N3 s(30.79%)p1.96(60.22%)d0.29(8.99%) 0.000057835 - 2.081140698
131 RY*(13)N3 s(0.01%)p1.00(7.23%)d12.84(92.77%) 0.000040532 - 3.574648651
132 RY*(14)N3 s(4.46%)p5.04(22.44%)d16.41(73.11%) 0.000012635 - 3.997156173
133 RY*(15)N3 s(64.77%)p0.48(31.39%)d0.06(3.84%) 0.000009148 - 1.470921821
134 RY*(16)N3 s(0.10%)p49.63(5.18%)d99.99(94.72%) 0.000010829 - 4.702553655
135 RY*(17)N3 s(0.02%)p99.99(49.23%)d99.99(50.75%) 0.000002910 - 1.195711430
136 RY*(18)N3 s(0.01%)p1.00(6.35%)d14.75(93.65%) 0.000000178 - 4.361746484
137 RY*(19)N3 s(99.24%)p0.00(0.31%)d0.00(0.45%) 0.000000215 - 34.619544875
138 RY*(20)N3 s(0.02%)p99.99(98.73%)d61.88(1.25%) 0.000000144 - 3.615916732
139 RY*(21)N3 s(0.57%)p99.99(95.74%)d6.43(3.68%) 0.000006230 - 2.903105732
140 RY*(22)N3 s(0.94%)p0.68(0.64%)d99.99(98.42%) 0.000000423 - 4.742019756
141 RY*(1)C4 s(0.35%)p99.99(93.59%)d17.18(6.06%) 0.006395886 - 1.138547375
142 RY*(2)C4 s(0.79%)p99.99(89.95%)d11.78(9.26%) 0.004912930 - 1.117499473
143 RY*(3)C4 s(0.14%)p99.99(15.53%)d99.99(84.33%) 0.002585591 - 1.637337131
144 RY*(4)C4 s(3.60%)p6.98(25.16%)d19.77(71.23%) 0.001224950 - 2.400376159
145 RY*(5)C4 s(58.21%)p0.20(11.54%)d0.52(30.25%) 0.000947226 - 1.239059502
146 RY*(6)C4 s(8.10%)p1.18(9.54%)d10.16(82.36%) 0.000828462 - 1.923300922
147 RY*(7)C4 s(0.12%)p19.88(2.35%)d99.99(97.53%) 0.000511556 - 1.944146289
148 RY*(8)C4 s(5.49%)p3.59(19.73%)d13.62(74.78%) 0.000224792 - 1.997146276
149 RY*(9)C4 s(2.99%)p14.60(43.64%)d17.85(53.37%) 0.000191248 - 1.691612224
150 RY*(10)C4 s(27.95%)p0.76(21.31%)d1.82(50.74%) 0.000147728 - 1.578761490
151 RY*(11)C4 s(21.37%)p0.69(14.84%)d2.99(63.80%) 0.000109901 - 3.771519763
152 RY*(12)C4 s(2.86%)p26.53(75.84%)d7.45(21.30%) 0.000074389 - 1.666375274
153 RY*(13)C4 s(1.95%)p39.99(77.99%)d10.29(20.06%) 0.000042054 - 2.894741399
154 RY*(14)C4 s(1.51%)p30.89(46.62%)d34.36(51.87%) 0.000047590 - 1.838574258
155 RY*(15)C4 s(34.59%)p0.91(31.37%)d0.98(34.04%) 0.000042554 - 2.665317601
156 RY*(16)C4 s(30.23%)p1.55(46.94%)d0.76(22.83%) 0.000022877 - 8.478439764
157 RY*(17)C4 s(0.38%)p99.99(81.06%)d48.82(18.56%) 0.000020710 - 0.905794455
158 RY*(18)C4 s(0.10%)p99.99(17.62%)d99.99(82.29%) 0.000002139 - 1.925230359
159 RY*(19)C4 s(0.49%)p99.99(92.41%)d14.44(7.10%) 0.000001862 - 2.586706433
160 RY*(20)C4 s(80.25%)p0.17(13.56%)d0.08(6.19%) 0.000005124 - 11.296208577
161 RY*(21)C4 s(0.90%)p71.22(64.04%)d38.99(35.06%) 0.000005461 - 1.276860583
162 RY*(22)C4 s(17.78%)p0.31(5.56%)d4.31(76.66%) 0.000001548 - 3.159269047
163 RY*(1)C5 s(0.63%)p99.99(89.99%)d14.82(9.38%) 0.005858701 - 1.057625083
164 RY*(2)C5 s(0.14%)p99.99(98.25%)d11.75(1.61%) 0.002653838 - 1.026822777
165 RY*(3)C5 s(64.09%)p0.18(11.25%)d0.38(24.66%) 0.000918742 - 1.588468547
166 RY*(4)C5 s(0.81%)p71.46(58.10%)d50.52(41.08%) 0.000490889 - 1.058582845
167 RY*(5)C5 s(0.98%)p36.34(35.46%)d65.14(63.57%) 0.000432535 - 0.778553279
168 RY*(6)C5 s(0.14%)p99.99(52.58%)d99.99(47.27%) 0.000407533 - 1.173830512
169 RY*(7)C5 s(21.16%)p0.26(5.57%)d3.46(73.27%) 0.000292831 - 1.433303046
170 RY*(8)C5 s(28.99%)p1.22(35.47%)d1.23(35.54%) 0.000185273 - 1.392248558
171 RY*(9)C5 s(8.37%)p0.24(2.01%)d10.70(89.62%) 0.000132634 - 1.386201706
172 RY*(10)C5 s(9.97%)p3.73(37.19%)d5.30(52.84%) 0.000087280 - 2.578496817
173 RY*(11)C5 s(21.41%)p2.13(45.63%)d1.54(32.96%) 0.000066788 - 2.624831253
174 RY*(12)C5 s(10.09%)p1.99(20.08%)d6.92(69.83%) 0.000042454 - 2.286159071
175 RY*(13)C5 s(9.30%)p7.46(69.35%)d2.30(21.35%) 0.000046661 - 1.974174820
176 RY*(14)C5 s(2.31%)p5.22(12.04%)d37.13(85.66%) 0.000012385 - 2.331268794
177 RY*(15)C5 s(8.08%)p7.73(62.46%)d3.64(29.46%) 0.000019205 - 3.311014604
178 RY*(16)C5 s(2.91%)p14.19(41.27%)d19.20(55.83%) 0.000012990 - 2.820644964
179 RY*(17)C5 s(79.13%)p0.14(11.21%)d0.12(9.66%) 0.000002178 - 17.226835220
180 RY*(18)C5 s(0.05%)p99.99(7.37%)d99.99(92.58%) 0.000004319 - 2.840640477
181 RY*(19)C5 s(27.93%)p1.69(47.24%)d0.89(24.83%) 0.000005476 - 2.745556757
182 RY*(20)C5 s(0.28%)p99.99(95.33%)d15.85(4.39%) 0.000002598 - 2.653260770
183 RY*(21)C5 s(2.37%)p25.43(60.18%)d15.83(37.45%) 0.000004718 - 1.016069056
184 RY*(22)C5 s(1.01%)p2.20(2.21%)d96.25(96.79%) 0.000001867 - 3.283521270
185 RY*(1)C6 s(0.22%)p99.99(90.83%)d41.04(8.95%) 0.005382483 - 1.033465798
186 RY*(2)C6 s(0.99%)p96.61(95.79%)d3.25(3.22%) 0.003702078 - 0.690599260
187 RY*(3)C6 s(30.62%)p2.15(65.77%)d0.12(3.61%) 0.002069666 - 0.750057356
188 RY*(4)C6 s(20.17%)p2.18(43.89%)d1.78(35.94%) 0.000732855 - 1.265129178
189 RY*(5)C6 s(6.19%)p2.58(15.93%)d12.59(77.88%) 0.000509683 - 1.144766636
190 RY*(6)C6 s(21.06%)p1.65(34.72%)d2.10(44.22%) 0.000386688 - 1.284024317
191 RY*(7)C6 s(17.57%)p1.19(20.99%)d3.50(61.45%) 0.000236562 - 2.397531089
192 RY*(8)C6 s(14.43%)p1.17(16.84%)d4.77(68.74%) 0.000243594 - 1.938426839
193 RY*(9)C6 s(16.82%)p2.99(50.35%)d1.95(32.82%) 0.000142204 - 1.690771644
194 RY*(10)C6 s(19.78%)p2.27(44.86%)d1.79(35.36%) 0.000105187 - 2.160899853
195 RY*(11)C6 s(5.22%)p4.07(21.25%)d14.07(73.53%) 0.000087953 - 2.256214135
196 RY*(12)C6 s(3.82%)p8.87(33.87%)d16.31(62.31%) 0.000066424 - 1.980801675
197 RY*(13)C6 s(4.38%)p5.39(23.64%)d16.42(71.98%) 0.000043860 - 1.726277254
198 RY*(14)C6 s(5.87%)p5.69(33.39%)d10.34(60.74%) 0.000039429 - 1.646511846
199 RY*(15)C6 s(1.03%)p78.85(81.60%)d16.78(17.37%) 0.000014047 - 2.086330647
200 RY*(16)C6 s(2.87%)p17.39(49.93%)d16.44(47.20%) 0.000010232 - 1.157101546
201 RY*(17)C6 s(0.15%)p99.99(93.41%)d41.92(6.44%) 0.000007406 - 2.676438464
202 RY*(18)C6 s(2.51%)p17.94(45.04%)d20.88(52.45%) 0.000016326 - 2.790710588
203 RY*(19)C6 s(93.22%)p0.06(5.43%)d0.01(1.36%) 0.000002417 - 19.695253726
204 RY*(20)C6 s(0.16%)p10.01(1.63%)d99.99(98.20%) 0.000000702 - 3.101883400
205 RY*(21)C6 s(32.80%)p0.76(24.85%)d1.29(42.35%) 0.000008578 - 2.303093927
206 RY*(22)C6 s(0.26%)p24.19(6.24%)d99.99(93.51%) 0.000001351 - 3.267289583
207 RY*(1)C7 s(0.01%)p1.00(96.91%)d0.03(3.08%) 0.006940326 - 0.775890331
208 RY*(2)C7 s(0.19%)p99.99(92.28%)d38.96(7.53%) 0.005127202 - 0.828024351
209 RY*(3)C7 s(62.29%)p0.36(22.57%)d0.24(15.14%) 0.001830544 - 1.286806890
210 RY*(4)C7 s(6.04%)p8.20(49.58%)d7.34(44.38%) 0.001100592 - 0.751865241
211 RY*(5)C7 s(6.73%)p2.77(18.65%)d11.08(74.61%) 0.000760155 - 1.102732137
212 RY*(6)C7 s(0.05%)p99.99(11.75%)d99.99(88.20%) 0.000592960 - 1.427164350
213 RY*(7)C7 s(0.24%)p99.99(56.84%)d99.99(42.92%) 0.000493172 - 1.206472251
214 RY*(8)C7 s(7.66%)p1.73(13.29%)d10.31(79.04%) 0.000407967 - 1.742213931
215 RY*(9)C7 s(0.87%)p40.78(35.39%)d73.46(63.74%) 0.000361320 - 2.700149646
216 RY*(10)C7 s(22.00%)p0.50(10.95%)d3.05(67.05%) 0.000229038 - 2.235620029
217 RY*(11)C7 s(21.81%)p2.21(48.10%)d1.38(30.08%) 0.000124574 - 1.291603128
218 RY*(12)C7 s(11.51%)p5.46(62.84%)d2.23(25.65%) 0.000111119 - 1.907291364
219 RY*(13)C7 s(3.21%)p9.86(31.64%)d20.31(65.15%) 0.000084410 - 2.142202022
220 RY*(14)C7 s(11.88%)p2.87(34.08%)d4.55(54.04%) 0.000035918 - 3.392249540
221 RY*(15)C7 s(19.15%)p2.61(50.04%)d1.61(30.81%) 0.000028604 - 1.525169318
222 RY*(16)C7 s(1.34%)p34.86(46.54%)d39.04(52.12%) 0.000020098 - 1.833695330
223 RY*(17)C7 s(0.69%)p37.40(25.79%)d99.99(73.52%) 0.000014415 - 2.852061349
224 RY*(18)C7 s(7.58%)p7.31(55.47%)d4.87(36.94%) 0.000003942 - 1.266359261
225 RY*(19)C7 s(14.92%)p4.82(71.92%)d0.88(13.16%) 0.000002067 - 2.301740017
226 RY*(20)C7 s(4.45%)p11.00(48.92%)d10.48(46.63%) 0.000001498 - 2.728974374
227 RY*(21)C7 s(94.83%)p0.03(2.72%)d0.03(2.46%) 0.000000503 - 21.165202857
228 RY*(22)C7 s(2.49%)p5.70(14.21%)d33.41(83.30%) 0.000001246 - 3.049206020
229 RY*(1)C8 s(0.08%)p99.99(90.33%)d99.99(9.59%) 0.005216699 - 1.016470493
230 RY*(2)C8 s(0.71%)p99.99(96.28%)d4.20(3.00%) 0.003460755 - 0.748061626
231 RY*(3)C8 s(27.64%)p2.40(66.40%)d0.22(5.96%) 0.001743636 - 0.797316101
232 RY*(4)C8 s(15.64%)p3.03(47.43%)d2.36(36.93%) 0.000699694 - 1.287227251
233 RY*(5)C8 s(3.08%)p7.50(23.10%)d23.97(73.82%) 0.000491223 - 1.271761879
234 RY*(6)C8 s(32.79%)p0.93(30.60%)d1.12(36.61%) 0.000446023 - 1.657225145
235 RY*(7)C8 s(24.09%)p0.40(9.70%)d2.75(66.22%) 0.000293112 - 2.263061319
236 RY*(8)C8 s(14.75%)p1.28(18.93%)d4.50(66.32%) 0.000248748 - 1.322849999
237 RY*(9)C8 s(14.30%)p3.52(50.34%)d2.47(35.36%) 0.000137155 - 1.751438357
238 RY*(10)C8 s(11.56%)p5.26(60.87%)d2.38(27.56%) 0.000096566 - 2.246727314
239 RY*(11)C8 s(0.55%)p59.18(32.49%)d99.99(66.96%) 0.000065990 - 1.678495539
240 RY*(12)C8 s(17.05%)p0.78(13.30%)d4.09(69.65%) 0.000067835 - 2.403658698
241 RY*(13)C8 s(9.27%)p4.76(44.13%)d5.02(46.60%) 0.000049342 - 1.879763431
242 RY*(14)C8 s(3.96%)p5.76(22.81%)d18.49(73.23%) 0.000043907 - 1.698326638
243 RY*(15)C8 s(4.84%)p7.80(37.74%)d11.87(57.43%) 0.000027163 - 2.323950864
244 RY*(16)C8 s(12.51%)p3.03(37.95%)d3.96(49.54%) 0.000008472 - 1.458461485
245 RY*(17)C8 s(1.38%)p65.24(90.28%)d6.03(8.34%) 0.000007561 - 2.654380873
246 RY*(18)C8 s(5.64%)p11.11(62.64%)d5.63(31.72%) 0.000011769 - 2.281123377
247 RY*(19)C8 s(7.49%)p6.66(49.86%)d5.70(42.66%) 0.000016208 - 2.765335757
248 RY*(20)C8 s(91.48%)p0.07(6.59%)d0.02(1.93%) 0.000002393 - 19.475839272
249 RY*(21)C8 s(0.13%)p10.85(1.44%)d99.99(98.43%) 0.000000545 - 3.114919831
250 RY*(22)C8 s(1.22%)p5.76(7.02%)d75.32(91.77%) 0.000001054 - 3.223218210
251 RY*(1)C9 s(0.69%)p99.99(89.74%)d13.91(9.57%) 0.005538386 - 1.082230038
252 RY*(2)C9 s(0.18%)p99.99(97.89%)d10.76(1.93%) 0.003032453 - 1.091090456
253 RY*(3)C9 s(59.47%)p0.25(14.92%)d0.43(25.61%) 0.000821904 - 1.431522975
254 RY*(4)C9 s(6.47%)p12.56(81.19%)d1.91(12.34%) 0.000803376 - 0.483686626
255 RY*(5)C9 s(1.70%)p22.06(37.50%)d35.77(60.80%) 0.000479950 - 1.773550365
256 RY*(6)C9 s(0.48%)p99.99(67.41%)d66.32(32.11%) 0.000276811 - 1.064315963
257 RY*(7)C9 s(5.17%)p5.66(29.29%)d12.67(65.54%) 0.000254398 - 0.963199781
258 RY*(8)C9 s(24.83%)p0.47(11.60%)d2.56(63.58%) 0.000192874 - 1.440059494
259 RY*(9)C9 s(30.48%)p0.21(6.45%)d2.07(63.07%) 0.000149642 - 1.592676050
260 RY*(10)C9 s(25.91%)p0.86(22.35%)d2.00(51.74%) 0.000100175 - 2.431455442
261 RY*(11)C9 s(5.32%)p5.25(27.91%)d12.56(66.78%) 0.000070561 - 2.786762414
262 RY*(12)C9 s(0.56%)p99.99(58.88%)d72.61(40.56%) 0.000074898 - 0.722352042
263 RY*(13)C9 s(1.80%)p34.50(62.23%)d19.94(35.97%) 0.000041206 - 1.819571923
264 RY*(14)C9 s(5.28%)p3.92(20.68%)d14.02(74.04%) 0.000050933 - 2.627535826
265 RY*(15)C9 s(16.90%)p3.51(59.24%)d1.41(23.85%) 0.000021620 - 3.922326708
266 RY*(16)C9 s(22.99%)p0.63(14.54%)d2.72(62.47%) 0.000020492 - 2.626738106
267 RY*(17)C9 s(18.79%)p2.82(52.98%)d1.50(28.24%) 0.000017500 - 5.243095108
268 RY*(18)C9 s(0.04%)p23.91(0.93%)d99.99(99.03%) 0.000000865 - 3.113680568
269 RY*(19)C9 s(68.82%)p0.40(27.60%)d0.05(3.58%) 0.000003485 - 15.583225214
270 RY*(20)C9 s(0.54%)p99.99(96.28%)d5.84(3.18%) 0.000002502 - 2.707687511
271 RY*(21)C9 s(1.67%)p10.74(17.90%)d48.24(80.43%) 0.000005482 - 1.506970768
272 RY*(22)C9 s(2.01%)p1.39(2.80%)d47.42(95.20%) 0.000001538 - 3.268659706
273 RY*(1)H10 s(99.66%)p0.00(0.34%) 0.001146453 - 1.297753189
274 RY*(2)H10 s(3.44%)p28.09(96.56%) 0.000196755 - 1.805648699
275 RY*(3)H10 s(76.25%)p0.31(23.75%) 0.000172918 - 1.937606948
276 RY*(4)H10 s(16.31%)p5.13(83.69%) 0.000053436 - 2.314294973
277 RY*(5)H10 s(4.39%)p21.78(95.61%) 0.000035769 - 2.467654860
278 RY*(1)H11 s(98.47%)p0.02(1.53%) 0.000883091 - 1.191615032
279 RY*(2)H11 s(5.86%)p16.07(94.14%) 0.000166776 - 1.798367629
280 RY*(3)H11 s(75.89%)p0.32(24.11%) 0.000150426 - 1.953652614
281 RY*(4)H11 s(16.92%)p4.91(83.08%) 0.000039394 - 2.320989095
282 RY*(5)H11 s(2.92%)p33.28(97.08%) 0.000031393 - 2.386896393
283 RY*(1)N12 s(0.01%)p99.99(97.30%)d99.99(2.69%) 0.017941767 - 0.854873455
284 RY*(2)N12 s(10.94%)p4.98(54.51%)d3.16(34.55%) 0.009231422 - 1.104268506
285 RY*(3)N12 s(0.06%)p28.61(1.61%)d99.99(98.33%) 0.007424571 - 1.720626850
286 RY*(4)N12 s(31.72%)p0.83(26.23%)d1.33(42.05%) 0.003859215 - 1.565073474
287 RY*(5)N12 s(0.04%)p99.99(3.63%)d99.99(96.33%) 0.003275476 - 2.208886938
288 RY*(6)N12 s(4.10%)p18.74(76.84%)d4.65(19.05%) 0.002335170 - 0.673121986
289 RY*(7)N12 s(53.19%)p0.75(39.66%)d0.13(7.14%) 0.000610016 - 1.484041318
290 RY*(8)N12 s(0.66%)p17.16(11.36%)d99.99(87.97%) 0.000186290 - 1.422124406
291 RY*(9)N12 s(1.28%)p66.63(85.36%)d10.43(13.36%) 0.000095977 - 1.562167112
292 RY*(10)N12 s(1.14%)p23.96(27.30%)d62.82(71.56%) 0.000050534 - 3.378766905
293 RY*(11)N12 s(45.94%)p0.56(25.90%)d0.61(28.16%) 0.000037203 - 1.844978652
294 RY*(12)N12 s(13.06%)p2.48(32.37%)d4.18(54.57%) 0.000024372 - 2.267912605
295 RY*(13)N12 s(20.22%)p2.36(47.66%)d1.59(32.12%) 0.000011926 - 1.638256021
296 RY*(14)N12 s(1.41%)p9.83(13.88%)d60.01(84.71%) 0.000004628 - 4.114642414
297 RY*(15)N12 s(0.05%)p99.99(76.09%)d99.99(23.85%) 0.000000597 - 4.073034918
298 RY*(16)N12 s(8.71%)p0.45(3.91%)d10.03(87.38%) 0.000003488 - 4.369245492
299 RY*(17)N12 s(98.55%)p0.00(0.47%)d0.01(0.98%) 0.000000620 - 33.623546149
300 RY*(18)N12 s(4.67%)p17.71(82.67%)d2.71(12.66%) 0.000001657 - 0.621877715
301 RY*(19)N12 s(0.44%)p99.99(92.72%)d15.50(6.84%) 0.000001335 - 3.424180770
302 RY*(20)N12 s(0.05%)p35.86(1.68%)d99.99(98.27%) 0.000002348 - 4.437158998
303 RY*(21)N12 s(1.14%)p82.44(93.99%)d4.28(4.87%) 0.000001038 - 3.658234228
304 RY*(22)N12 s(2.66%)p1.98(5.27%)d34.58(92.07%) 0.000003356 - 4.393007869
305 RY*(1)O13 s(10.88%)p7.96(86.65%)d0.23(2.47%) 0.003429625 - 0.654604508
306 RY*(2)O13 s(0.55%)p99.99(94.95%)d8.11(4.49%) 0.001973059 - 0.780138155
307 RY*(3)O13 s(44.34%)p0.91(40.22%)d0.35(15.44%) 0.000639053 - 0.909398291
308 RY*(4)O13 s(49.57%)p0.57(28.14%)d0.45(22.29%) 0.000245435 - 1.782894885
309 RY*(5)O13 s(11.82%)p4.17(49.30%)d3.29(38.88%) 0.000131830 - 1.134402041
310 RY*(6)O13 s(18.59%)p3.43(63.69%)d0.95(17.71%) 0.000088962 - 1.409619143
311 RY*(7)O13 s(10.45%)p2.50(26.12%)d6.07(63.43%) 0.000066919 - 2.528596720
312 RY*(8)O13 s(19.47%)p2.80(54.48%)d1.34(26.04%) 0.000026058 - 1.597343227
313 RY*(9)O13 s(0.32%)p99.99(37.83%)d99.99(61.85%) 0.000028488 - 2.259706713
314 RY*(10)O13 s(99.89%)p0.00(0.05%)d0.00(0.06%) 0.000000019 - 49.259666934
315 RY*(11)O13 s(0.45%)p99.99(97.89%)d3.67(1.66%) 0.000006529 - 0.713328622
316 RY*(12)O13 s(0.00%)p1.00(99.37%)d0.01(0.62%) 0.000000412 - 4.720677940
317 RY*(13)O13 s(0.77%)p99.99(95.93%)d4.27(3.30%) 0.000000522 - 4.853472920
318 RY*(14)O13 s(1.47%)p4.48(6.57%)d62.69(91.96%) 0.000001187 - 6.091724342
319 RY*(15)O13 s(7.81%)p4.17(32.58%)d7.63(59.61%) 0.000007192 - 1.790479993
320 RY*(16)O13 s(0.11%)p4.32(0.46%)d99.99(99.43%) 0.000000065 - 6.521890491
321 RY*(17)O13 s(1.67%)p4.86(8.13%)d53.90(90.20%) 0.000003631 - 1.711613772
322 RY*(18)O13 s(1.10%)p3.23(3.56%)d86.57(95.34%) 0.000000494 - 6.400940155
323 RY*(19)O13 s(5.26%)p3.27(17.20%)d14.73(77.53%) 0.000006752 - 1.787687019
324 RY*(20)O13 s(0.50%)p4.71(2.36%)d99.99(97.14%) 0.000000369 - 6.528766850
325 RY*(21)O13 s(14.87%)p3.69(54.85%)d2.04(30.28%) 0.000004894 - 3.411225586
326 RY*(22)O13 s(0.06%)p11.23(0.72%)d99.99(99.21%) 0.000000186 - 6.547198701
327 RY*(1)O14 s(13.57%)p6.18(83.85%)d0.19(2.58%) 0.003421991 - 0.653089412
328 RY*(2)O14 s(0.33%)p99.99(95.09%)d13.92(4.58%) 0.001630388 - 0.769276436
329 RY*(3)O14 s(45.65%)p0.85(38.85%)d0.34(15.49%) 0.000655290 - 0.922888805
330 RY*(4)O14 s(47.02%)p0.60(27.99%)d0.53(24.98%) 0.000218386 - 1.832347210
331 RY*(5)O14 s(9.87%)p5.72(56.40%)d3.42(33.74%) 0.000141059 - 1.083487582
332 RY*(6)O14 s(18.24%)p3.72(67.77%)d0.77(13.99%) 0.000096584 - 1.335605876
333 RY*(7)O14 s(8.77%)p3.43(30.03%)d6.98(61.20%) 0.000058621 - 2.603524386
334 RY*(8)O14 s(13.94%)p5.55(77.28%)d0.63(8.78%) 0.000023915 - 1.246913370
335 RY*(9)O14 s(5.29%)p5.49(29.01%)d12.43(65.71%) 0.000012014 - 2.110092055
336 RY*(10)O14 s(8.17%)p1.42(11.63%)d9.82(80.20%) 0.000017911 - 1.609658622
337 RY*(11)O14 s(1.41%)p16.34(22.97%)d53.79(75.62%) 0.000015750 - 1.751246944
338 RY*(12)O14 s(0.59%)p99.99(96.06%)d5.73(3.36%) 0.000000467 - 4.658961213
339 RY*(13)O14 s(16.85%)p3.44(58.03%)d1.49(25.12%) 0.000002482 - 3.715923376
340 RY*(14)O14 s(0.22%)p17.62(3.87%)d99.99(95.91%) 0.000000872 - 6.446340820
341 RY*(15)O14 s(99.89%)p0.00(0.05%)d0.00(0.06%) 0.000000019 - 49.244114291
342 RY*(16)O14 s(0.51%)p2.78(1.41%)d99.99(98.08%) 0.000000297 - 6.465028798
343 RY*(17)O14 s(1.13%)p11.72(13.23%)d75.89(85.64%) 0.000002100 - 1.803243317
344 RY*(18)O14 s(0.45%)p4.97(2.23%)d99.99(97.32%) 0.000000401 - 6.454649752
345 RY*(19)O14 s(0.67%)p99.99(94.46%)d7.28(4.88%) 0.000000559 - 4.839297512
346 RY*(20)O14 s(0.85%)p3.35(2.84%)d99.99(96.31%) 0.000000353 - 6.449716491
347 RY*(21)O14 s(6.34%)p13.70(86.86%)d1.07(6.80%) 0.000004385 - 0.833735870
348 RY*(22)O14 s(0.25%)p4.49(1.13%)d99.99(98.62%) 0.000000048 - 6.517292777
349 RY*(1)H15 s(96.92%)p0.03(3.08%) 0.001091864 - 0.741980654
350 RY*(2)H15 s(0.23%)p99.99(99.77%) 0.000153882 - 2.096182802
351 RY*(3)H15 s(3.51%)p27.51(96.49%) 0.000115653 - 2.289064352
352 RY*(4)H15 s(95.62%)p0.05(4.38%) 0.000059417 - 1.802369834
353 RY*(5)H15 s(3.76%)p25.61(96.24%) 0.000039066 - 2.557178620
354 RY*(1)H16 s(98.45%)p0.02(1.55%) 0.000832247 - 1.185620763
355 RY*(2)H16 s(10.48%)p8.55(89.52%) 0.000176670 - 1.801487615
356 RY*(3)H16 s(71.86%)p0.39(28.14%) 0.000154496 - 1.915031140
357 RY*(4)H16 s(11.42%)p7.76(88.58%) 0.000042377 - 2.354444290
358 RY*(5)H16 s(7.85%)p11.74(92.15%) 0.000028931 - 2.346708672
359 RY*(1)H17 s(99.67%)p0.00(0.33%) 0.000667466 - 1.298933511
360 RY*(2)H17 s(0.18%)p99.99(99.82%) 0.000217233 - 1.759758663
361 RY*(3)H17 s(77.39%)p0.29(22.61%) 0.000154805 - 1.948030902
362 RY*(4)H17 s(21.65%)p3.62(78.35%) 0.000038464 - 2.177768930
363 RY*(5)H17 s(1.16%)p85.55(98.84%) 0.000033167 - 2.427523446
364 RY*(1)H18 s(99.02%)p0.01(0.98%) 0.001502434 - 0.506321544
365 RY*(2)H18 s(0.01%)p1.00(99.99%) 0.000463721 - 1.718976397
366 RY*(3)H18 s(90.43%)p0.11(9.57%) 0.000383726 - 1.978519166
367 RY*(4)H18 s(6.66%)p14.01(93.34%) 0.000110006 - 2.314398013
368 RY*(5)H18 s(3.93%)p24.46(96.07%) 0.000043854 - 2.687358699
369 RY*(1)O19 s(1.28%)p74.80(95.74%)d2.33(2.98%) 0.002378820 - 1.006026632
370 RY*(2)O19 s(76.41%)p0.28(21.61%)d0.03(1.99%) 0.000866630 - 1.161529653
371 RY*(3)O19 s(0.04%)p99.99(95.00%)d99.99(4.96%) 0.000641421 - 0.574883108
372 RY*(4)O19 s(1.93%)p20.72(40.01%)d30.07(58.06%) 0.000192285 - 1.251619491
373 RY*(5)O19 s(4.86%)p13.93(67.67%)d5.66(27.47%) 0.000139578 - 1.363230588
374 RY*(6)O19 s(0.61%)p21.61(13.17%)d99.99(86.22%) 0.000095105 - 1.570028912
375 RY*(7)O19 s(20.21%)p1.44(29.10%)d2.51(50.69%) 0.000076738 - 1.938534562
376 RY*(8)O19 s(7.46%)p8.22(61.37%)d4.18(31.17%) 0.000048539 - 2.697254548
377 RY*(9)O19 s(20.47%)p2.96(60.63%)d0.92(18.90%) 0.000027682 - 1.530353064
378 RY*(10)O19 s(5.92%)p3.31(19.57%)d12.58(74.51%) 0.000027240 - 3.054965067
379 RY*(11)O19 s(0.14%)p99.99(79.16%)d99.99(20.70%) 0.000012190 - 1.375434048
380 RY*(12)O19 s(0.00%)p1.00(99.80%)d0.00(0.19%) 0.000000095 - 4.799929997
381 RY*(13)O19 s(60.01%)p0.59(35.23%)d0.08(4.76%) 0.000003774 - 0.773653116
382 RY*(14)O19 s(0.07%)p50.23(3.76%)d99.99(96.17%) 0.000001019 - 5.659220278
383 RY*(15)O19 s(99.72%)p0.00(0.25%)d0.00(0.03%) 0.000000034 - 49.210701794
384 RY*(16)O19 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000000031 - 6.344934365
385 RY*(17)O19 s(0.00%)p1.00(2.33%)d41.94(97.67%) 0.000004152 - 1.420171694
386 RY*(18)O19 s(0.00%)p1.00(11.27%)d7.87(88.73%) 0.000000568 - 5.995128198
387 RY*(19)O19 s(0.09%)p99.99(65.72%)d99.99(34.19%) 0.000003216 - 3.412657320
388 RY*(20)O19 s(0.44%)p3.85(1.69%)d99.99(97.87%) 0.000001087 - 6.548944041
389 RY*(21)O19 s(0.24%)p99.99(96.74%)d12.77(3.03%) 0.000002823 - 4.835842808
390 RY*(22)O19 s(0.12%)p12.02(1.43%)d99.99(98.45%) 0.000000941 - 6.603703850
391 RY*(1)H20 s(95.02%)p0.05(4.98%) 0.000595737 - 0.874424788
392 RY*(2)H20 s(0.01%)p1.00(99.99%) 0.000143510 - 1.752021085
393 RY*(3)H20 s(35.40%)p1.82(64.60%) 0.000114766 - 2.010636506
394 RY*(4)H20 s(43.06%)p1.32(56.94%) 0.000095778 - 2.089285631
395 RY*(5)H20 s(26.54%)p2.77(73.46%) 0.000026205 - 2.125072123
396 RY*(1)H21 s(95.60%)p0.05(4.40%) 0.000696331 - 0.593865529
397 RY*(2)H21 s(36.62%)p1.73(63.38%) 0.000127225 - 1.893809550
398 RY*(3)H21 s(6.55%)p14.27(93.45%) 0.000107721 - 1.844633751
399 RY*(4)H21 s(54.39%)p0.84(45.61%) 0.000077852 - 2.037830518
400 RY*(5)H21 s(6.87%)p13.56(93.13%) 0.000024399 - 2.385931117
401 RY*(1)H22 s(95.59%)p0.05(4.41%) 0.000696829 - 0.594150780
402 RY*(2)H22 s(36.22%)p1.76(63.78%) 0.000127051 - 1.892376440
403 RY*(3)H22 s(6.30%)p14.88(93.70%) 0.000107779 - 1.845054620
404 RY*(4)H22 s(55.02%)p0.82(44.98%) 0.000077258 - 2.038556097
405 RY*(5)H22 s(6.89%)p13.51(93.11%) 0.000024537 - 2.385639480

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2470, 2471 1.985472819 - -0.835453147
2 BD(1)C1-H20 2472, 2473 1.982239111 - -0.665053120
3 BD(1)C1-H21 2474, 2475 1.965776894 - -0.672831299
4 BD(1)C1-H22 2476, 2477 1.965422739 - -0.672524020
5 BD(1)C2-N3 2478, 2479 1.988393459 - -0.962583485
6 BD(1)C2-O19 2480, 2481 1.995245842 - -1.296827335
7 BD(2)C2-O19 2482, 2483 1.979870966 - -0.568488210
8 BD(1)N3-C4 2484, 2485 1.989831506 - -1.089009361
9 BD(2)N3-C4 2486, 2487 1.897538662 - -0.561674822
10 BD(1)N3-H18 2488, 2489 1.982775559 - -0.865164655
11 BD(1)C4-C5 2490, 2491 1.972233703 - -0.891575695
12 BD(1)C4-C9 2492, 2493 1.972195806 - -0.891832528
13 BD(1)C5-C6 2494, 2495 1.980147585 - -0.946314737
14 BD(2)C5-C6 2496, 2497 1.790649664 - -0.471157534
15 BD(1)C5-H17 2498, 2499 1.974978978 - -0.717633108
16 BD(1)C6-C7 2500, 2501 1.976255393 - -0.863786600
17 BD(1)C6-H16 2502, 2503 1.973895836 - -0.711952848
18 BD(1)C7-C8 2504, 2505 1.976001945 - -0.863469213
19 BD(1)C7-N12 2506, 2507 1.965315075 - -0.897538687
20 BD(1)C7-H15 2508, 2509 1.903785100 - -0.698126578
21 BD(1)C8-C9 2510, 2511 1.979903821 - -0.936662921
22 BD(2)C8-C9 2512, 2513 1.759162178 - -0.462493776
23 BD(1)C8-H11 2514, 2515 1.973956324 - -0.707371499
24 BD(1)C9-H10 2516, 2517 1.973203008 - -0.700105321
25 BD(1)N12-O13 2518, 2519 1.994549691 - -1.234705568
26 BD(2)N12-O13 2520, 2521 1.989538366 - -0.671156184
27 BD(1)N12-O14 2522, 2523 1.992314253 - -1.264743000
28 CR(1)C1 2524 1.999249069 - -10.196502795
29 CR(1)C2 2525 1.999435343 - -10.357051583
30 CR(1)N3 2526 1.999225340 - -14.400866884
31 CR(1)C4 2527 1.999126704 - -10.327114082
32 CR(1)C5 2528 1.999013577 - -10.238080229
33 CR(1)C6 2529 1.999097493 - -10.249798031
34 CR(1)C7 2530 1.998962266 - -10.292183952
35 CR(1)C8 2531 1.999108612 - -10.249597308
36 CR(1)C9 2532 1.998995680 - -10.226344936
37 CR(1)N12 2533 1.999565356 - -14.574062965
38 CR(1)O13 2534 1.999778043 - -19.101610123
39 CR(1)O14 2535 1.999778017 - -19.102471814
40 CR(1)O19 2536 1.999719237 - -19.019913854
41 LP(1)O13 2537 1.977706319 - -0.962718641
42 LP(2)O13 2538 1.862360737 - -0.455741776
43 LP(1)O14 2539 1.977387541 - -0.963628151
44 LP(2)O14 2540 1.865683108 - -0.456190164
45 LP(3)O14 2541 1.405929970 - -0.443284641
46 LP(1)O19 2542 1.976240381 - -0.866383296
47 LP(2)O19 2543 1.844570259 - -0.445061447
48 RY*(1)C1 2544 0.001715862 - 0.638978128
49 RY*(2)C1 2545 0.000848753 - 0.976568036
50 RY*(3)C1 2546 0.000313260 - 0.681794737
51 RY*(4)C1 2547 0.000282105 - 1.109555680
52 RY*(5)C1 2548 0.000207466 - 0.728637846
53 RY*(6)C1 2549 0.000113473 - 2.202210475
54 RY*(7)C1 2550 0.000059531 - 1.027181795
55 RY*(8)C1 2551 0.000007349 - 0.937628311
56 RY*(9)C1 2552 0.000003678 - 2.576294113
57 RY*(10)C1 2553 0.000007918 - 1.370915648
58 RY*(11)C1 2554 0.000003475 - 0.194871013
59 RY*(12)C1 2555 0.000001109 - 2.850819780
60 RY*(13)C1 2556 0.000008346 - 0.153360988
61 RY*(14)C1 2557 0.000002922 - 3.262234496
62 RY*(15)C1 2558 0.000009486 - 0.706158241
63 RY*(16)C1 2559 0.000001218 - 2.654385977
64 RY*(17)C1 2560 0.000004979 - 1.273344283
65 RY*(18)C1 2561 0.000000776 - 2.827055888
66 RY*(19)C1 2562 0.000010226 - 1.477765944
67 RY*(20)C1 2563 0.000001726 - 3.232265542
68 RY*(21)C1 2564 0.000000089 - 22.923407779
69 RY*(22)C1 2565 0.000004334 - 3.069094839
70 RY*(1)C2 2566 0.016943108 - 0.884199671
71 RY*(2)C2 2567 0.005390166 - 1.521957282
72 RY*(3)C2 2568 0.002205266 - 2.140390725
73 RY*(4)C2 2569 0.001609181 - 1.799922241
74 RY*(5)C2 2570 0.000890560 - 1.529243714
75 RY*(6)C2 2571 0.000625719 - 1.738185489
76 RY*(7)C2 2572 0.000520347 - 1.979987693
77 RY*(8)C2 2573 0.000228025 - 2.270406832
78 RY*(9)C2 2574 0.000131661 - 1.032900956
79 RY*(10)C2 2575 0.000045657 - 2.650549426
80 RY*(11)C2 2576 0.000047707 - 8.648325774
81 RY*(12)C2 2577 0.000031946 - 2.851264431
82 RY*(13)C2 2578 0.000003445 - 1.604981620
83 RY*(14)C2 2579 0.000002136 - 3.057567118
84 RY*(15)C2 2580 0.000006196 - 4.673028185
85 RY*(16)C2 2581 0.000001481 - 2.691315245
86 RY*(17)C2 2582 0.000002327 - 10.469550434
87 RY*(18)C2 2583 0.000001403 - 2.608836981
88 RY*(19)C2 2584 0.000008414 - 0.600321826
89 RY*(20)C2 2585 0.000003492 - 3.173315286
90 RY*(21)C2 2586 0.000001053 - 2.288727989
91 RY*(22)C2 2587 0.000007572 - 1.668368269
92 RY*(1)N3 2588 0.004946361 - 1.103626450
93 RY*(2)N3 2589 0.002702739 - 0.398176746
94 RY*(3)N3 2590 0.002586709 - 1.063559430
95 RY*(4)N3 2591 0.000679628 - 1.946175389
96 RY*(5)N3 2592 0.000487422 - 1.332741277
97 RY*(6)N3 2593 0.000365407 - 1.576710846
98 RY*(7)N3 2594 0.000287450 - 1.790517238
99 RY*(8)N3 2595 0.000178710 - 1.114860926
100 RY*(9)N3 2596 0.000150915 - 1.869598483
101 RY*(10)N3 2597 0.000083578 - 2.382814791
102 RY*(11)N3 2598 0.000057116 - 2.875468621
103 RY*(12)N3 2599 0.000057835 - 2.081140698
104 RY*(13)N3 2600 0.000040532 - 3.574648651
105 RY*(14)N3 2601 0.000012635 - 3.997156173
106 RY*(15)N3 2602 0.000009148 - 1.470921821
107 RY*(16)N3 2603 0.000010829 - 4.702553655
108 RY*(17)N3 2604 0.000002910 - 1.195711430
109 RY*(18)N3 2605 0.000000178 - 4.361746484
110 RY*(19)N3 2606 0.000000215 - 34.619544875
111 RY*(20)N3 2607 0.000000144 - 3.615916732
112 RY*(21)N3 2608 0.000006230 - 2.903105732
113 RY*(22)N3 2609 0.000000423 - 4.742019756
114 RY*(1)C4 2610 0.006395886 - 1.138547375
115 RY*(2)C4 2611 0.004912930 - 1.117499473
116 RY*(3)C4 2612 0.002585591 - 1.637337131
117 RY*(4)C4 2613 0.001224950 - 2.400376159
118 RY*(5)C4 2614 0.000947226 - 1.239059502
119 RY*(6)C4 2615 0.000828462 - 1.923300922
120 RY*(7)C4 2616 0.000511556 - 1.944146289
121 RY*(8)C4 2617 0.000224792 - 1.997146276
122 RY*(9)C4 2618 0.000191248 - 1.691612224
123 RY*(10)C4 2619 0.000147728 - 1.578761490
124 RY*(11)C4 2620 0.000109901 - 3.771519763
125 RY*(12)C4 2621 0.000074389 - 1.666375274
126 RY*(13)C4 2622 0.000042054 - 2.894741399
127 RY*(14)C4 2623 0.000047590 - 1.838574258
128 RY*(15)C4 2624 0.000042554 - 2.665317601
129 RY*(16)C4 2625 0.000022877 - 8.478439764
130 RY*(17)C4 2626 0.000020710 - 0.905794455
131 RY*(18)C4 2627 0.000002139 - 1.925230359
132 RY*(19)C4 2628 0.000001862 - 2.586706433
133 RY*(20)C4 2629 0.000005124 - 11.296208577
134 RY*(21)C4 2630 0.000005461 - 1.276860583
135 RY*(22)C4 2631 0.000001548 - 3.159269047
136 RY*(1)C5 2632 0.005858701 - 1.057625083
137 RY*(2)C5 2633 0.002653838 - 1.026822777
138 RY*(3)C5 2634 0.000918742 - 1.588468547
139 RY*(4)C5 2635 0.000490889 - 1.058582845
140 RY*(5)C5 2636 0.000432535 - 0.778553279
141 RY*(6)C5 2637 0.000407533 - 1.173830512
142 RY*(7)C5 2638 0.000292831 - 1.433303046
143 RY*(8)C5 2639 0.000185273 - 1.392248558
144 RY*(9)C5 2640 0.000132634 - 1.386201706
145 RY*(10)C5 2641 0.000087280 - 2.578496817
146 RY*(11)C5 2642 0.000066788 - 2.624831253
147 RY*(12)C5 2643 0.000042454 - 2.286159071
148 RY*(13)C5 2644 0.000046661 - 1.974174820
149 RY*(14)C5 2645 0.000012385 - 2.331268794
150 RY*(15)C5 2646 0.000019205 - 3.311014604
151 RY*(16)C5 2647 0.000012990 - 2.820644964
152 RY*(17)C5 2648 0.000002178 - 17.226835220
153 RY*(18)C5 2649 0.000004319 - 2.840640477
154 RY*(19)C5 2650 0.000005476 - 2.745556757
155 RY*(20)C5 2651 0.000002598 - 2.653260770
156 RY*(21)C5 2652 0.000004718 - 1.016069056
157 RY*(22)C5 2653 0.000001867 - 3.283521270
158 RY*(1)C6 2654 0.005382483 - 1.033465798
159 RY*(2)C6 2655 0.003702078 - 0.690599260
160 RY*(3)C6 2656 0.002069666 - 0.750057356
161 RY*(4)C6 2657 0.000732855 - 1.265129178
162 RY*(5)C6 2658 0.000509683 - 1.144766636
163 RY*(6)C6 2659 0.000386688 - 1.284024317
164 RY*(7)C6 2660 0.000236562 - 2.397531089
165 RY*(8)C6 2661 0.000243594 - 1.938426839
166 RY*(9)C6 2662 0.000142204 - 1.690771644
167 RY*(10)C6 2663 0.000105187 - 2.160899853
168 RY*(11)C6 2664 0.000087953 - 2.256214135
169 RY*(12)C6 2665 0.000066424 - 1.980801675
170 RY*(13)C6 2666 0.000043860 - 1.726277254
171 RY*(14)C6 2667 0.000039429 - 1.646511846
172 RY*(15)C6 2668 0.000014047 - 2.086330647
173 RY*(16)C6 2669 0.000010232 - 1.157101546
174 RY*(17)C6 2670 0.000007406 - 2.676438464
175 RY*(18)C6 2671 0.000016326 - 2.790710588
176 RY*(19)C6 2672 0.000002417 - 19.695253726
177 RY*(20)C6 2673 0.000000702 - 3.101883400
178 RY*(21)C6 2674 0.000008578 - 2.303093927
179 RY*(22)C6 2675 0.000001351 - 3.267289583
180 RY*(1)C7 2676 0.006940326 - 0.775890331
181 RY*(2)C7 2677 0.005127202 - 0.828024351
182 RY*(3)C7 2678 0.001830544 - 1.286806890
183 RY*(4)C7 2679 0.001100592 - 0.751865241
184 RY*(5)C7 2680 0.000760155 - 1.102732137
185 RY*(6)C7 2681 0.000592960 - 1.427164350
186 RY*(7)C7 2682 0.000493172 - 1.206472251
187 RY*(8)C7 2683 0.000407967 - 1.742213931
188 RY*(9)C7 2684 0.000361320 - 2.700149646
189 RY*(10)C7 2685 0.000229038 - 2.235620029
190 RY*(11)C7 2686 0.000124574 - 1.291603128
191 RY*(12)C7 2687 0.000111119 - 1.907291364
192 RY*(13)C7 2688 0.000084410 - 2.142202022
193 RY*(14)C7 2689 0.000035918 - 3.392249540
194 RY*(15)C7 2690 0.000028604 - 1.525169318
195 RY*(16)C7 2691 0.000020098 - 1.833695330
196 RY*(17)C7 2692 0.000014415 - 2.852061349
197 RY*(18)C7 2693 0.000003942 - 1.266359261
198 RY*(19)C7 2694 0.000002067 - 2.301740017
199 RY*(20)C7 2695 0.000001498 - 2.728974374
200 RY*(21)C7 2696 0.000000503 - 21.165202857
201 RY*(22)C7 2697 0.000001246 - 3.049206020
202 RY*(1)C8 2698 0.005216699 - 1.016470493
203 RY*(2)C8 2699 0.003460755 - 0.748061626
204 RY*(3)C8 2700 0.001743636 - 0.797316101
205 RY*(4)C8 2701 0.000699694 - 1.287227251
206 RY*(5)C8 2702 0.000491223 - 1.271761879
207 RY*(6)C8 2703 0.000446023 - 1.657225145
208 RY*(7)C8 2704 0.000293112 - 2.263061319
209 RY*(8)C8 2705 0.000248748 - 1.322849999
210 RY*(9)C8 2706 0.000137155 - 1.751438357
211 RY*(10)C8 2707 0.000096566 - 2.246727314
212 RY*(11)C8 2708 0.000065990 - 1.678495539
213 RY*(12)C8 2709 0.000067835 - 2.403658698
214 RY*(13)C8 2710 0.000049342 - 1.879763431
215 RY*(14)C8 2711 0.000043907 - 1.698326638
216 RY*(15)C8 2712 0.000027163 - 2.323950864
217 RY*(16)C8 2713 0.000008472 - 1.458461485
218 RY*(17)C8 2714 0.000007561 - 2.654380873
219 RY*(18)C8 2715 0.000011769 - 2.281123377
220 RY*(19)C8 2716 0.000016208 - 2.765335757
221 RY*(20)C8 2717 0.000002393 - 19.475839272
222 RY*(21)C8 2718 0.000000545 - 3.114919831
223 RY*(22)C8 2719 0.000001054 - 3.223218210
224 RY*(1)C9 2720 0.005538386 - 1.082230038
225 RY*(2)C9 2721 0.003032453 - 1.091090456
226 RY*(3)C9 2722 0.000821904 - 1.431522975
227 RY*(4)C9 2723 0.000803376 - 0.483686626
228 RY*(5)C9 2724 0.000479950 - 1.773550365
229 RY*(6)C9 2725 0.000276811 - 1.064315963
230 RY*(7)C9 2726 0.000254398 - 0.963199781
231 RY*(8)C9 2727 0.000192874 - 1.440059494
232 RY*(9)C9 2728 0.000149642 - 1.592676050
233 RY*(10)C9 2729 0.000100175 - 2.431455442
234 RY*(11)C9 2730 0.000070561 - 2.786762414
235 RY*(12)C9 2731 0.000074898 - 0.722352042
236 RY*(13)C9 2732 0.000041206 - 1.819571923
237 RY*(14)C9 2733 0.000050933 - 2.627535826
238 RY*(15)C9 2734 0.000021620 - 3.922326708
239 RY*(16)C9 2735 0.000020492 - 2.626738106
240 RY*(17)C9 2736 0.000017500 - 5.243095108
241 RY*(18)C9 2737 0.000000865 - 3.113680568
242 RY*(19)C9 2738 0.000003485 - 15.583225214
243 RY*(20)C9 2739 0.000002502 - 2.707687511
244 RY*(21)C9 2740 0.000005482 - 1.506970768
245 RY*(22)C9 2741 0.000001538 - 3.268659706
246 RY*(1)H10 2742 0.001146453 - 1.297753189
247 RY*(2)H10 2743 0.000196755 - 1.805648699
248 RY*(3)H10 2744 0.000172918 - 1.937606948
249 RY*(4)H10 2745 0.000053436 - 2.314294973
250 RY*(5)H10 2746 0.000035769 - 2.467654860
251 RY*(1)H11 2747 0.000883091 - 1.191615032
252 RY*(2)H11 2748 0.000166776 - 1.798367629
253 RY*(3)H11 2749 0.000150426 - 1.953652614
254 RY*(4)H11 2750 0.000039394 - 2.320989095
255 RY*(5)H11 2751 0.000031393 - 2.386896393
256 RY*(1)N12 2752 0.017941767 - 0.854873455
257 RY*(2)N12 2753 0.009231422 - 1.104268506
258 RY*(3)N12 2754 0.007424571 - 1.720626850
259 RY*(4)N12 2755 0.003859215 - 1.565073474
260 RY*(5)N12 2756 0.003275476 - 2.208886938
261 RY*(6)N12 2757 0.002335170 - 0.673121986
262 RY*(7)N12 2758 0.000610016 - 1.484041318
263 RY*(8)N12 2759 0.000186290 - 1.422124406
264 RY*(9)N12 2760 0.000095977 - 1.562167112
265 RY*(10)N12 2761 0.000050534 - 3.378766905
266 RY*(11)N12 2762 0.000037203 - 1.844978652
267 RY*(12)N12 2763 0.000024372 - 2.267912605
268 RY*(13)N12 2764 0.000011926 - 1.638256021
269 RY*(14)N12 2765 0.000004628 - 4.114642414
270 RY*(15)N12 2766 0.000000597 - 4.073034918
271 RY*(16)N12 2767 0.000003488 - 4.369245492
272 RY*(17)N12 2768 0.000000620 - 33.623546149
273 RY*(18)N12 2769 0.000001657 - 0.621877715
274 RY*(19)N12 2770 0.000001335 - 3.424180770
275 RY*(20)N12 2771 0.000002348 - 4.437158998
276 RY*(21)N12 2772 0.000001038 - 3.658234228
277 RY*(22)N12 2773 0.000003356 - 4.393007869
278 RY*(1)O13 2774 0.003429625 - 0.654604508
279 RY*(2)O13 2775 0.001973059 - 0.780138155
280 RY*(3)O13 2776 0.000639053 - 0.909398291
281 RY*(4)O13 2777 0.000245435 - 1.782894885
282 RY*(5)O13 2778 0.000131830 - 1.134402041
283 RY*(6)O13 2779 0.000088962 - 1.409619143
284 RY*(7)O13 2780 0.000066919 - 2.528596720
285 RY*(8)O13 2781 0.000026058 - 1.597343227
286 RY*(9)O13 2782 0.000028488 - 2.259706713
287 RY*(10)O13 2783 0.000000019 - 49.259666934
288 RY*(11)O13 2784 0.000006529 - 0.713328622
289 RY*(12)O13 2785 0.000000412 - 4.720677940
290 RY*(13)O13 2786 0.000000522 - 4.853472920
291 RY*(14)O13 2787 0.000001187 - 6.091724342
292 RY*(15)O13 2788 0.000007192 - 1.790479993
293 RY*(16)O13 2789 0.000000065 - 6.521890491
294 RY*(17)O13 2790 0.000003631 - 1.711613772
295 RY*(18)O13 2791 0.000000494 - 6.400940155
296 RY*(19)O13 2792 0.000006752 - 1.787687019
297 RY*(20)O13 2793 0.000000369 - 6.528766850
298 RY*(21)O13 2794 0.000004894 - 3.411225586
299 RY*(22)O13 2795 0.000000186 - 6.547198701
300 RY*(1)O14 2796 0.003421991 - 0.653089412
301 RY*(2)O14 2797 0.001630388 - 0.769276436
302 RY*(3)O14 2798 0.000655290 - 0.922888805
303 RY*(4)O14 2799 0.000218386 - 1.832347210
304 RY*(5)O14 2800 0.000141059 - 1.083487582
305 RY*(6)O14 2801 0.000096584 - 1.335605876
306 RY*(7)O14 2802 0.000058621 - 2.603524386
307 RY*(8)O14 2803 0.000023915 - 1.246913370
308 RY*(9)O14 2804 0.000012014 - 2.110092055
309 RY*(10)O14 2805 0.000017911 - 1.609658622
310 RY*(11)O14 2806 0.000015750 - 1.751246944
311 RY*(12)O14 2807 0.000000467 - 4.658961213
312 RY*(13)O14 2808 0.000002482 - 3.715923376
313 RY*(14)O14 2809 0.000000872 - 6.446340820
314 RY*(15)O14 2810 0.000000019 - 49.244114291
315 RY*(16)O14 2811 0.000000297 - 6.465028798
316 RY*(17)O14 2812 0.000002100 - 1.803243317
317 RY*(18)O14 2813 0.000000401 - 6.454649752
318 RY*(19)O14 2814 0.000000559 - 4.839297512
319 RY*(20)O14 2815 0.000000353 - 6.449716491
320 RY*(21)O14 2816 0.000004385 - 0.833735870
321 RY*(22)O14 2817 0.000000048 - 6.517292777
322 RY*(1)H15 2818 0.001091864 - 0.741980654
323 RY*(2)H15 2819 0.000153882 - 2.096182802
324 RY*(3)H15 2820 0.000115653 - 2.289064352
325 RY*(4)H15 2821 0.000059417 - 1.802369834
326 RY*(5)H15 2822 0.000039066 - 2.557178620
327 RY*(1)H16 2823 0.000832247 - 1.185620763
328 RY*(2)H16 2824 0.000176670 - 1.801487615
329 RY*(3)H16 2825 0.000154496 - 1.915031140
330 RY*(4)H16 2826 0.000042377 - 2.354444290
331 RY*(5)H16 2827 0.000028931 - 2.346708672
332 RY*(1)H17 2828 0.000667466 - 1.298933511
333 RY*(2)H17 2829 0.000217233 - 1.759758663
334 RY*(3)H17 2830 0.000154805 - 1.948030902
335 RY*(4)H17 2831 0.000038464 - 2.177768930
336 RY*(5)H17 2832 0.000033167 - 2.427523446
337 RY*(1)H18 2833 0.001502434 - 0.506321544
338 RY*(2)H18 2834 0.000463721 - 1.718976397
339 RY*(3)H18 2835 0.000383726 - 1.978519166
340 RY*(4)H18 2836 0.000110006 - 2.314398013
341 RY*(5)H18 2837 0.000043854 - 2.687358699
342 RY*(1)O19 2838 0.002378820 - 1.006026632
343 RY*(2)O19 2839 0.000866630 - 1.161529653
344 RY*(3)O19 2840 0.000641421 - 0.574883108
345 RY*(4)O19 2841 0.000192285 - 1.251619491
346 RY*(5)O19 2842 0.000139578 - 1.363230588
347 RY*(6)O19 2843 0.000095105 - 1.570028912
348 RY*(7)O19 2844 0.000076738 - 1.938534562
349 RY*(8)O19 2845 0.000048539 - 2.697254548
350 RY*(9)O19 2846 0.000027682 - 1.530353064
351 RY*(10)O19 2847 0.000027240 - 3.054965067
352 RY*(11)O19 2848 0.000012190 - 1.375434048
353 RY*(12)O19 2849 0.000000095 - 4.799929997
354 RY*(13)O19 2850 0.000003774 - 0.773653116
355 RY*(14)O19 2851 0.000001019 - 5.659220278
356 RY*(15)O19 2852 0.000000034 - 49.210701794
357 RY*(16)O19 2853 0.000000031 - 6.344934365
358 RY*(17)O19 2854 0.000004152 - 1.420171694
359 RY*(18)O19 2855 0.000000568 - 5.995128198
360 RY*(19)O19 2856 0.000003216 - 3.412657320
361 RY*(20)O19 2857 0.000001087 - 6.548944041
362 RY*(21)O19 2858 0.000002823 - 4.835842808
363 RY*(22)O19 2859 0.000000941 - 6.603703850
364 RY*(1)H20 2860 0.000595737 - 0.874424788
365 RY*(2)H20 2861 0.000143510 - 1.752021085
366 RY*(3)H20 2862 0.000114766 - 2.010636506
367 RY*(4)H20 2863 0.000095778 - 2.089285631
368 RY*(5)H20 2864 0.000026205 - 2.125072123
369 RY*(1)H21 2865 0.000696331 - 0.593865529
370 RY*(2)H21 2866 0.000127225 - 1.893809550
371 RY*(3)H21 2867 0.000107721 - 1.844633751
372 RY*(4)H21 2868 0.000077852 - 2.037830518
373 RY*(5)H21 2869 0.000024399 - 2.385931117
374 RY*(1)H22 2870 0.000696829 - 0.594150780
375 RY*(2)H22 2871 0.000127051 - 1.892376440
376 RY*(3)H22 2872 0.000107779 - 1.845054620
377 RY*(4)H22 2873 0.000077258 - 2.038556097
378 RY*(5)H22 2874 0.000024537 - 2.385639480
379 BD*(1)C1-C2 0.046205849 - 0.219497305
380 BD*(1)C1-H20 0.002861191 - 0.256124252
381 BD*(1)C1-H21 0.004814556 - 0.227885247
382 BD*(1)C1-H22 0.004810464 - 0.228088515
383 BD*(1)C2-N3 0.121730619 - 0.127943926
384 BD*(1)C2-O19 0.013947864 - 0.464652041
385 BD*(2)C2-O19 0.144357935 - -0.165400629
386 BD*(1)N3-C4 0.022986888 - 0.294483670
387 BD*(2)N3-C4 0.416676246 - -0.234269855
388 BD*(1)N3-H18 0.016900337 - 0.179556799
389 BD*(1)C4-C5 0.023709124 - 0.281166101
390 BD*(1)C4-C9 0.026805795 - 0.292035034
391 BD*(1)C5-C6 0.012284527 - 0.433026859
392 BD*(2)C5-C6 0.071566077 - -0.156002916
393 BD*(1)C5-H17 0.014759527 - 0.230535629
394 BD*(1)C6-C7 0.021245745 - 0.236135293
395 BD*(1)C6-H16 0.011912542 - 0.258688319
396 BD*(1)C7-C8 0.021094117 - 0.237015393
397 BD*(1)C7-N12 0.167168098 - -0.012652885
398 BD*(1)C7-H15 0.019324215 - 0.177527808
399 BD*(1)C8-C9 0.013327948 - 0.436015593
400 BD*(2)C8-C9 0.066583438 - -0.150511008
401 BD*(1)C8-H11 0.012274467 - 0.263435083
402 BD*(1)C9-H10 0.016386818 - 0.274111307
403 BD*(1)N12-O13 0.093599649 - 0.248556301
404 BD*(2)N12-O13 0.549131191 - -0.252443251
405 BD*(1)N12-O14 0.074937174 - 0.272725995

Quote

MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE