WebMO Job Summary

302936: C8H4ON3F3 (trifluoromethyl)benzotriazole conformer 2, 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 C8H4F3N3O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -846.488685624 Hartree
Dipole Moment 4.4199 Debye
Server class (303909)
CPU time 953.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.5489196 0.05166639649
b 0.3828006 0.01276885358
c 0.3247745 0.01083331122

Partial Charges

Atom Symbol Charge
1 C 1.036469  
2 C 0.203694  
3 N 0.296792  
4 C 0.147087  
5 C -0.603352  
6 C -0.143202  
7 C -0.047558  
8 C -0.052923  
9 C 0.513752  
10 N -0.086017  
11 N -0.454059  
12 H 0.117501  
13 H 0.097754  
14 H 0.100057  
15 H 0.141534  
16 O -0.373863  
17 F -0.294037  
18 F -0.294188  
19 F -0.305441  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -24.73679
2 - 2 - -24.73676
3 - 2 - -24.73526
4 - 2 - -19.17006
5 - 2 - -14.4424
6 - 2 - -14.42347
7 - 2 - -14.38629
8 - 2 - -10.45849
9 - 2 - -10.3493
10 - 2 - -10.25691
11 - 2 - -10.23728
12 - 2 - -10.21621
13 - 2 - -10.21533
14 - 2 - -10.2137
15 - 2 - -10.20964
16 - 2 - -1.34629
17 - 2 - -1.25717
18 - 2 - -1.25649
19 - 2 - -1.1459
20 - 2 - -1.11083
21 - 2 - -0.96729
22 - 2 - -0.9053
23 - 2 - -0.81688
24 - 2 - -0.80015
25 - 2 - -0.76996
26 - 2 - -0.71747
27 - 2 - -0.68703
28 - 2 - -0.66596
29 - 2 - -0.64605
30 - 2 - -0.62598
31 - 2 - -0.62229
32 - 2 - -0.59437
33 - 2 - -0.56092
34 - 2 - -0.52949
35 - 2 - -0.516
36 - 2 - -0.50348
37 - 2 - -0.49738
38 - 2 - -0.49579
39 - 2 - -0.49062
40 - 2 - -0.47889
41 - 2 - -0.46709
42 - 2 - -0.46185
43 - 2 - -0.44563
44 - 2 - -0.44431
45 - 2 - -0.43718
46 - 2 - -0.41351
47 - 2 - -0.41017
48 - 2 - -0.39565
49 - 2 - -0.37966
50 - 2 - -0.35902
51 - 2 - -0.33272
52 - 2 - -0.30839
53 - 2 - -0.29044
54 - 2 - -0.28131
55 - 0 - -0.10497
56 - 0 - -0.06724
57 - 0 - -0.01837
58 - 0 - -0.0078
59 - 0 - -0.00564
60 - 0 - 0.009
61 - 0 - 0.01434
62 - 0 - 0.03284
63 - 0 - 0.03464
64 - 0 - 0.03867
65 - 0 - 0.04396
66 - 0 - 0.05909
67 - 0 - 0.06277
68 - 0 - 0.06434
69 - 0 - 0.07314
70 - 0 - 0.07614
71 - 0 - 0.0876
72 - 0 - 0.0957
73 - 0 - 0.09873
74 - 0 - 0.1033
75 - 0 - 0.11206
76 - 0 - 0.11229
77 - 0 - 0.11905
78 - 0 - 0.12085
79 - 0 - 0.12735
80 - 0 - 0.1327
81 - 0 - 0.13274
82 - 0 - 0.14583
83 - 0 - 0.15034
84 - 0 - 0.15155
85 - 0 - 0.16112
86 - 0 - 0.16461
87 - 0 - 0.16959
88 - 0 - 0.17526
89 - 0 - 0.18223
90 - 0 - 0.18433
91 - 0 - 0.18526
92 - 0 - 0.18956
93 - 0 - 0.19465
94 - 0 - 0.19782
95 - 0 - 0.20156
96 - 0 - 0.20995
97 - 0 - 0.21344
98 - 0 - 0.21717
99 - 0 - 0.2253
100 - 0 - 0.2273
101 - 0 - 0.23312
102 - 0 - 0.23524
103 - 0 - 0.23701
104 - 0 - 0.25142
105 - 0 - 0.25292
106 - 0 - 0.25679
107 - 0 - 0.26277
108 - 0 - 0.26749
109 - 0 - 0.27171
110 - 0 - 0.27303
111 - 0 - 0.27837
112 - 0 - 0.28808
113 - 0 - 0.295
114 - 0 - 0.30079
115 - 0 - 0.31454
116 - 0 - 0.31728
117 - 0 - 0.32067
118 - 0 - 0.33677
119 - 0 - 0.34673
120 - 0 - 0.34786
121 - 0 - 0.34961
122 - 0 - 0.35082
123 - 0 - 0.35835
124 - 0 - 0.37692
125 - 0 - 0.37728
126 - 0 - 0.37988
127 - 0 - 0.38747
128 - 0 - 0.40105
129 - 0 - 0.41442
130 - 0 - 0.41885
131 - 0 - 0.4245
132 - 0 - 0.43379
133 - 0 - 0.44613
134 - 0 - 0.46329
135 - 0 - 0.47112
136 - 0 - 0.47355
137 - 0 - 0.48183
138 - 0 - 0.49431
139 - 0 - 0.49933
140 - 0 - 0.50497
141 - 0 - 0.51631
142 - 0 - 0.51741
143 - 0 - 0.53176
144 - 0 - 0.54344
145 - 0 - 0.55065
146 - 0 - 0.56567
147 - 0 - 0.56812
148 - 0 - 0.57388
149 - 0 - 0.58109
150 - 0 - 0.59495
151 - 0 - 0.60727
152 - 0 - 0.61045
153 - 0 - 0.61783
154 - 0 - 0.6272
155 - 0 - 0.62987
156 - 0 - 0.65762
157 - 0 - 0.66341
158 - 0 - 0.672
159 - 0 - 0.6748
160 - 0 - 0.68299
161 - 0 - 0.69751
162 - 0 - 0.71325
163 - 0 - 0.72744
164 - 0 - 0.74061
165 - 0 - 0.7442
166 - 0 - 0.74588
167 - 0 - 0.75367
168 - 0 - 0.76305
169 - 0 - 0.77722
170 - 0 - 0.78871
171 - 0 - 0.79437
172 - 0 - 0.79818
173 - 0 - 0.81726
174 - 0 - 0.81797
175 - 0 - 0.82532
176 - 0 - 0.83361
177 - 0 - 0.84432
178 - 0 - 0.84603
179 - 0 - 0.86178
180 - 0 - 0.87045
181 - 0 - 0.87335
182 - 0 - 0.89025
183 - 0 - 0.90067
184 - 0 - 0.91808
185 - 0 - 0.92655
186 - 0 - 0.92816
187 - 0 - 0.95273
188 - 0 - 0.98262
189 - 0 - 0.98779
190 - 0 - 1.01025
191 - 0 - 1.02632
192 - 0 - 1.06755
193 - 0 - 1.06808
194 - 0 - 1.0931
195 - 0 - 1.0956
196 - 0 - 1.10131
197 - 0 - 1.10649
198 - 0 - 1.13232
199 - 0 - 1.13906
200 - 0 - 1.16327
201 - 0 - 1.16892
202 - 0 - 1.1699
203 - 0 - 1.17122
204 - 0 - 1.19844
205 - 0 - 1.20557
206 - 0 - 1.22019
207 - 0 - 1.22064
208 - 0 - 1.26159
209 - 0 - 1.26543
210 - 0 - 1.27586
211 - 0 - 1.28805
212 - 0 - 1.29841
213 - 0 - 1.30415
214 - 0 - 1.31137
215 - 0 - 1.31353
216 - 0 - 1.34482
217 - 0 - 1.3596
218 - 0 - 1.36371
219 - 0 - 1.37631
220 - 0 - 1.39131
221 - 0 - 1.39563
222 - 0 - 1.41304
223 - 0 - 1.41377
224 - 0 - 1.42621
225 - 0 - 1.44676
226 - 0 - 1.45106
227 - 0 - 1.46084
228 - 0 - 1.46626
229 - 0 - 1.47244
230 - 0 - 1.48376
231 - 0 - 1.49653
232 - 0 - 1.52566
233 - 0 - 1.53368
234 - 0 - 1.53405
235 - 0 - 1.53761
236 - 0 - 1.57459
237 - 0 - 1.59114
238 - 0 - 1.60214
239 - 0 - 1.61622
240 - 0 - 1.63993
241 - 0 - 1.67149
242 - 0 - 1.68406
243 - 0 - 1.69961
244 - 0 - 1.74903
245 - 0 - 1.77458
246 - 0 - 1.77885
247 - 0 - 1.81725
248 - 0 - 1.83107
249 - 0 - 1.86324
250 - 0 - 1.8867
251 - 0 - 1.89131
252 - 0 - 1.89176
253 - 0 - 1.92142
254 - 0 - 1.93442
255 - 0 - 1.95295
256 - 0 - 1.95914
257 - 0 - 1.96002
258 - 0 - 1.97531
259 - 0 - 1.98923
260 - 0 - 2.00063
261 - 0 - 2.013
262 - 0 - 2.05795
263 - 0 - 2.09081
264 - 0 - 2.11944
265 - 0 - 2.12626
266 - 0 - 2.1503
267 - 0 - 2.19039
268 - 0 - 2.19879
269 - 0 - 2.21274
270 - 0 - 2.24687
271 - 0 - 2.25811
272 - 0 - 2.27971
273 - 0 - 2.3447
274 - 0 - 2.35365
275 - 0 - 2.39393
276 - 0 - 2.42577
277 - 0 - 2.49458
278 - 0 - 2.55199
279 - 0 - 2.56782
280 - 0 - 2.58831
281 - 0 - 2.59793
282 - 0 - 2.60481
283 - 0 - 2.61672
284 - 0 - 2.63495
285 - 0 - 2.65464
286 - 0 - 2.66659
287 - 0 - 2.68874
288 - 0 - 2.7363
289 - 0 - 2.74424
290 - 0 - 2.7693
291 - 0 - 2.78845
292 - 0 - 2.8078
293 - 0 - 2.81791
294 - 0 - 2.83414
295 - 0 - 2.85955
296 - 0 - 2.86688
297 - 0 - 2.94377
298 - 0 - 3.01434
299 - 0 - 3.02118
300 - 0 - 3.07649
301 - 0 - 3.08787
302 - 0 - 3.11036
303 - 0 - 3.11243
304 - 0 - 3.1184
305 - 0 - 3.18231
306 - 0 - 3.20912
307 - 0 - 3.23504
308 - 0 - 3.24906
309 - 0 - 3.26171
310 - 0 - 3.26383
311 - 0 - 3.29028
312 - 0 - 3.29597
313 - 0 - 3.32264
314 - 0 - 3.32661
315 - 0 - 3.35086
316 - 0 - 3.3688
317 - 0 - 3.38026
318 - 0 - 3.40155
319 - 0 - 3.4017
320 - 0 - 3.43343
321 - 0 - 3.44046
322 - 0 - 3.45302
323 - 0 - 3.46254
324 - 0 - 3.48037
325 - 0 - 3.48155
326 - 0 - 3.52439
327 - 0 - 3.53508
328 - 0 - 3.54754
329 - 0 - 3.55784
330 - 0 - 3.56306
331 - 0 - 3.56977
332 - 0 - 3.58373
333 - 0 - 3.61384
334 - 0 - 3.63656
335 - 0 - 3.6809
336 - 0 - 3.68231
337 - 0 - 3.73258
338 - 0 - 3.73343
339 - 0 - 3.73503
340 - 0 - 3.73992
341 - 0 - 3.78579
342 - 0 - 3.81574
343 - 0 - 3.84828
344 - 0 - 3.87173
345 - 0 - 3.90922
346 - 0 - 3.91578
347 - 0 - 3.91706
348 - 0 - 3.94585
349 - 0 - 3.98136
350 - 0 - 3.99802
351 - 0 - 4.0009
352 - 0 - 4.10491
353 - 0 - 4.1282
354 - 0 - 4.18225
355 - 0 - 4.19959
356 - 0 - 4.23712
357 - 0 - 4.25198
358 - 0 - 4.29198
359 - 0 - 4.41481
360 - 0 - 4.56582
361 - 0 - 4.5874
362 - 0 - 4.72706
363 - 0 - 4.76086
364 - 0 - 4.77183
365 - 0 - 4.77727
366 - 0 - 4.84291
367 - 0 - 4.94277
368 - 0 - 4.98316
369 - 0 - 4.9948
370 - 0 - 5.03501
371 - 0 - 5.05405
372 - 0 - 5.11244
373 - 0 - 5.12571
374 - 0 - 5.14679
375 - 0 - 5.20515
376 - 0 - 5.2187
377 - 0 - 5.24275
378 - 0 - 5.29172
379 - 0 - 5.30517
380 - 0 - 5.37638
381 - 0 - 5.47426
382 - 0 - 5.71419
383 - 0 - 5.82184
384 - 0 - 5.99728
385 - 0 - 6.14219
386 - 0 - 6.31233
387 - 0 - 6.3375
388 - 0 - 6.34999
389 - 0 - 6.37617
390 - 0 - 6.38758
391 - 0 - 6.44622
392 - 0 - 6.49365
393 - 0 - 6.72084
394 - 0 - 6.77914
395 - 0 - 6.78625
396 - 0 - 6.86371
397 - 0 - 7.02773
398 - 0 - 7.21499
399 - 0 - 7.27774
400 - 0 - 8.98029
401 - 0 - 8.9981
402 - 0 - 9.02156
403 - 0 - 9.10756
404 - 0 - 9.11792
405 - 0 - 9.15071
406 - 0 - 9.15504
407 - 0 - 9.23046
408 - 0 - 9.28666
409 - 0 - 9.39986
410 - 0 - 9.58406
411 - 0 - 9.59142
412 - 0 - 9.66529
413 - 0 - 9.76584
414 - 0 - 9.81934
415 - 0 - 23.67636
416 - 0 - 23.88096
417 - 0 - 23.98293
418 - 0 - 24.00314
419 - 0 - 24.0389
420 - 0 - 24.09837
421 - 0 - 24.14871
422 - 0 - 24.20208
423 - 0 - 35.5344
424 - 0 - 35.56852
425 - 0 - 35.7766
426 - 0 - 50.01598
427 - 0 - 66.79375
428 - 0 - 66.82827
429 - 0 - 66.87689
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 1.02221  
2 C 0.63454  
3 N -0.29668  
4 C 0.14083  
5 C -0.20983  
6 C -0.16981  
7 C -0.20168  
8 C -0.17340  
9 C 0.07512  
10 N -0.18260  
11 N -0.00592  
12 H 0.22814  
13 H 0.21460  
14 H 0.21450  
15 H 0.24250  
16 O -0.52039  
17 F -0.33820  
18 F -0.33820  
19 F -0.33572  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999494882 - -10.378083211
2 C1 Val(2S) 0.809840338 - -0.309513989
3 C1 Ryd(4S) 0.005315831 - 0.989457955
4 C1 Ryd(3S) 0.000324752 - 0.806111903
5 C1 Ryd(5S) 0.000041748 - 22.769104121
6 C1 Val(2p) 0.855123777 - -0.179028332
7 C1 Ryd(4p) 0.008018893 - 1.420297318
8 C1 Ryd(3p) 0.000427589 - 0.583830469
9 C1 Ryd(5p) 0.000261339 - 1.689765025
10 C1 Val(2p) 0.653464667 - -0.155742000
11 C1 Ryd(4p) 0.010364552 - 1.357916176
12 C1 Ryd(3p) 0.000446546 - 0.564700549
13 C1 Ryd(5p) 0.000128936 - 1.930849679
14 C1 Val(2p) 0.606118283 - -0.150349854
15 C1 Ryd(4p) 0.010592084 - 1.242860341
16 C1 Ryd(3p) 0.000742785 - 0.453765743
17 C1 Ryd(5p) 0.000056875 - 2.032997374
18 C1 Ryd(3d) 0.002905402 - 2.908921732
19 C1 Ryd(4d) 0.000216154 - 2.942506807
20 C1 Ryd(3d) 0.002880901 - 2.340603447
21 C1 Ryd(4d) 0.000135589 - 2.965842256
22 C1 Ryd(3d) 0.003792197 - 2.712262264
23 C1 Ryd(4d) 0.000391022 - 2.715642962
24 C1 Ryd(3d) 0.002514808 - 2.756470022
25 C1 Ryd(4d) 0.000104717 - 3.164214219
26 C1 Ryd(3d) 0.003839507 - 2.707237030
27 C1 Ryd(4d) 0.000249430 - 3.028086899
28 C2 Cor(1S) 1.999300101 - -10.232801202
29 C2 Val(2S) 0.805132608 - -0.219705554
30 C2 Ryd(3S) 0.005669647 - 0.977945753
31 C2 Ryd(4S) 0.000212961 - 1.420426174
32 C2 Ryd(5S) 0.000049550 - 20.966557692
33 C2 Val(2p) 0.921281374 - -0.119391460
34 C2 Ryd(4p) 0.004116084 - 1.460933462
35 C2 Ryd(3p) 0.000243171 - 0.651485646
36 C2 Ryd(5p) 0.000169504 - 2.360864293
37 C2 Val(2p) 0.804407762 - -0.076128078
38 C2 Ryd(4p) 0.016312706 - 1.276797144
39 C2 Ryd(3p) 0.000221006 - 0.657978454
40 C2 Ryd(5p) 0.000183875 - 2.641054267
41 C2 Val(2p) 0.794402819 - -0.188532978
42 C2 Ryd(4p) 0.002148033 - 0.799264658
43 C2 Ryd(3p) 0.000340901 - 0.471460008
44 C2 Ryd(5p) 0.000126198 - 2.418698740
45 C2 Ryd(3d) 0.003088034 - 2.210832247
46 C2 Ryd(4d) 0.000722012 - 3.475445375
47 C2 Ryd(3d) 0.000931328 - 1.614567014
48 C2 Ryd(4d) 0.000308037 - 2.726308942
49 C2 Ryd(3d) 0.002024412 - 1.690390936
50 C2 Ryd(4d) 0.000339960 - 2.766747321
51 C2 Ryd(3d) 0.001382647 - 2.121291477
52 C2 Ryd(4d) 0.000817696 - 3.622184652
53 C2 Ryd(3d) 0.001070557 - 1.982637902
54 C2 Ryd(4d) 0.000458533 - 3.019745684
55 N3 Cor(1S) 1.999160214 - -14.278468465
56 N3 Val(2S) 1.212498840 - -0.574391440
57 N3 Ryd(4S) 0.001763304 - 1.792978599
58 N3 Ryd(3S) 0.000166703 - 1.026127444
59 N3 Ryd(5S) 0.000003174 - 35.142448758
60 N3 Val(2p) 1.315740747 - -0.323886870
61 N3 Ryd(4p) 0.003872367 - 1.408341941
62 N3 Ryd(3p) 0.001834392 - 0.729387689
63 N3 Ryd(5p) 0.000109994 - 4.290960092
64 N3 Val(2p) 1.188603512 - -0.302340905
65 N3 Ryd(4p) 0.007108767 - 1.010024629
66 N3 Ryd(3p) 0.001776387 - 0.719900577
67 N3 Ryd(5p) 0.000053383 - 4.325145496
68 N3 Val(2p) 1.554240552 - -0.321557246
69 N3 Ryd(3p) 0.001190114 - 0.473716552
70 N3 Ryd(4p) 0.001125514 - 0.537641294
71 N3 Ryd(5p) 0.000007991 - 3.803950284
72 N3 Ryd(3d) 0.001805396 - 2.116141530
73 N3 Ryd(4d) 0.000226666 - 5.275876001
74 N3 Ryd(3d) 0.000626226 - 1.473068869
75 N3 Ryd(4d) 0.000087741 - 4.828270402
76 N3 Ryd(3d) 0.000958289 - 1.494279694
77 N3 Ryd(4d) 0.000021390 - 4.810335308
78 N3 Ryd(3d) 0.001524181 - 1.961520245
79 N3 Ryd(4d) 0.000460361 - 5.208921963
80 N3 Ryd(3d) 0.001652929 - 1.781000097
81 N3 Ryd(4d) 0.000059379 - 4.958880427
82 C4 Cor(1S) 1.998888081 - -10.110591897
83 C4 Val(2S) 0.826532535 - -0.157618250
84 C4 Ryd(4S) 0.001006412 - 1.414729203
85 C4 Ryd(3S) 0.000156746 - 0.971109382
86 C4 Ryd(5S) 0.000014909 - 20.359786008
87 C4 Val(2p) 0.872591998 - -0.074949107
88 C4 Ryd(4p) 0.005894911 - 1.156787842
89 C4 Ryd(3p) 0.000095637 - 0.864731359
90 C4 Ryd(5p) 0.000117244 - 3.335225668
91 C4 Val(2p) 1.125344258 - -0.111260442
92 C4 Ryd(4p) 0.004668088 - 1.639848403
93 C4 Ryd(3p) 0.000140726 - 0.835044104
94 C4 Ryd(5p) 0.000220583 - 3.044994352
95 C4 Val(2p) 1.016456743 - -0.159366311
96 C4 Ryd(4p) 0.000739986 - 0.593567787
97 C4 Ryd(3p) 0.000270499 - 0.547798518
98 C4 Ryd(5p) 0.000028534 - 2.641096158
99 C4 Ryd(3d) 0.000598557 - 2.607247306
100 C4 Ryd(4d) 0.000645847 - 3.922840370
101 C4 Ryd(3d) 0.000606685 - 1.512078288
102 C4 Ryd(4d) 0.000236415 - 3.029056335
103 C4 Ryd(3d) 0.000555667 - 1.470028241
104 C4 Ryd(4d) 0.000192378 - 3.051276532
105 C4 Ryd(3d) 0.001058631 - 2.266665613
106 C4 Ryd(4d) 0.000775704 - 3.684304477
107 C4 Ryd(3d) 0.001152797 - 2.307233026
108 C4 Ryd(4d) 0.000181587 - 3.487736200
109 C5 Cor(1S) 1.999044205 - -10.067439285
110 C5 Val(2S) 0.946384032 - -0.196108935
111 C5 Ryd(4S) 0.001892380 - 1.221760411
112 C5 Ryd(3S) 0.000103037 - 0.830019817
113 C5 Ryd(5S) 0.000017013 - 21.344144873
114 C5 Val(2p) 1.098222975 - -0.091614030
115 C5 Ryd(4p) 0.004519281 - 1.127171613
116 C5 Ryd(3p) 0.000318183 - 0.685374484
117 C5 Ryd(5p) 0.000140306 - 3.277982344
118 C5 Val(2p) 1.145226674 - -0.088713633
119 C5 Ryd(4p) 0.005495154 - 1.118550456
120 C5 Ryd(3p) 0.000301365 - 0.524874636
121 C5 Ryd(5p) 0.000137646 - 3.245540007
122 C5 Val(2p) 1.001507217 - -0.144099345
123 C5 Ryd(4p) 0.000965291 - 0.514949533
124 C5 Ryd(3p) 0.000430128 - 0.348601593
125 C5 Ryd(5p) 0.000018679 - 2.754407390
126 C5 Ryd(3d) 0.000860921 - 2.166451106
127 C5 Ryd(4d) 0.000727594 - 3.614133646
128 C5 Ryd(3d) 0.000263686 - 1.406538838
129 C5 Ryd(4d) 0.000095042 - 2.978706173
130 C5 Ryd(3d) 0.000469807 - 1.389321578
131 C5 Ryd(4d) 0.000028798 - 2.968810423
132 C5 Ryd(3d) 0.000777398 - 2.199638059
133 C5 Ryd(4d) 0.000372330 - 3.563995999
134 C5 Ryd(3d) 0.001455798 - 1.909860479
135 C5 Ryd(4d) 0.000056723 - 3.280578572
136 C6 Cor(1S) 1.999183631 - -10.068960351
137 C6 Val(2S) 0.954979893 - -0.204953498
138 C6 Ryd(3S) 0.001058322 - 1.306382015
139 C6 Ryd(4S) 0.000113499 - 1.607796927
140 C6 Ryd(5S) 0.000010792 - 20.726412877
141 C6 Val(2p) 1.081998529 - -0.079867886
142 C6 Ryd(4p) 0.004839284 - 0.887228508
143 C6 Ryd(3p) 0.000416957 - 0.460721382
144 C6 Ryd(5p) 0.000144018 - 3.441980326
145 C6 Val(2p) 1.141784979 - -0.086202481
146 C6 Ryd(4p) 0.006052279 - 0.972644805
147 C6 Ryd(3p) 0.000279100 - 0.432802200
148 C6 Ryd(5p) 0.000079307 - 3.469654311
149 C6 Val(2p) 0.972757902 - -0.142026570
150 C6 Ryd(4p) 0.000801917 - 0.491093060
151 C6 Ryd(3p) 0.000253420 - 0.313079812
152 C6 Ryd(5p) 0.000022163 - 2.720220516
153 C6 Ryd(3d) 0.000790226 - 2.158714111
154 C6 Ryd(4d) 0.000684541 - 3.562166411
155 C6 Ryd(3d) 0.000312462 - 1.395366318
156 C6 Ryd(4d) 0.000106596 - 2.992283160
157 C6 Ryd(3d) 0.000316922 - 1.340975763
158 C6 Ryd(4d) 0.000065139 - 2.931636210
159 C6 Ryd(3d) 0.000818767 - 2.123854636
160 C6 Ryd(4d) 0.000489686 - 3.507509020
161 C6 Ryd(3d) 0.001376190 - 1.802016183
162 C6 Ryd(4d) 0.000077893 - 3.251913837
163 C7 Cor(1S) 1.999176751 - -10.064917565
164 C7 Val(2S) 0.953499115 - -0.201675786
165 C7 Ryd(3S) 0.001188014 - 1.126204139
166 C7 Ryd(4S) 0.000088383 - 1.997712043
167 C7 Ryd(5S) 0.000007645 - 20.539475355
168 C7 Val(2p) 1.174140616 - -0.087454402
169 C7 Ryd(4p) 0.006686436 - 1.095223067
170 C7 Ryd(3p) 0.000275065 - 0.358871542
171 C7 Ryd(5p) 0.000059005 - 3.454721759
172 C7 Val(2p) 1.054436051 - -0.080263749
173 C7 Ryd(4p) 0.004545309 - 0.775723546
174 C7 Ryd(3p) 0.000435435 - 0.540227348
175 C7 Ryd(5p) 0.000186401 - 3.404429566
176 C7 Val(2p) 1.000622561 - -0.141275618
177 C7 Ryd(4p) 0.001036237 - 0.489705142
178 C7 Ryd(3p) 0.000298723 - 0.298822713
179 C7 Ryd(5p) 0.000027165 - 2.726345932
180 C7 Ryd(3d) 0.000804670 - 2.005418198
181 C7 Ryd(4d) 0.000410035 - 3.504952012
182 C7 Ryd(3d) 0.000389747 - 1.278497265
183 C7 Ryd(4d) 0.000033586 - 2.939126420
184 C7 Ryd(3d) 0.000173030 - 1.398185906
185 C7 Ryd(4d) 0.000140695 - 3.050705164
186 C7 Ryd(3d) 0.000742034 - 2.209583109
187 C7 Ryd(4d) 0.000813257 - 3.593018363
188 C7 Ryd(3d) 0.001391855 - 1.776296826
189 C7 Ryd(4d) 0.000071495 - 3.272624708
190 C8 Cor(1S) 1.999039783 - -10.065600422
191 C8 Val(2S) 0.946640602 - -0.194857116
192 C8 Ryd(4S) 0.001353780 - 1.372445963
193 C8 Ryd(3S) 0.000094902 - 0.756957647
194 C8 Ryd(5S) 0.000017460 - 21.340595954
195 C8 Val(2p) 1.071523780 - -0.082161632
196 C8 Ryd(4p) 0.004420837 - 0.933478943
197 C8 Ryd(3p) 0.000428751 - 0.503140610
198 C8 Ryd(5p) 0.000176002 - 3.328748623
199 C8 Val(2p) 1.167728737 - -0.092917675
200 C8 Ryd(4p) 0.005996997 - 1.204674337
201 C8 Ryd(3p) 0.000341382 - 0.411775706
202 C8 Ryd(5p) 0.000109489 - 3.392241585
203 C8 Val(2p) 0.969180088 - -0.141577144
204 C8 Ryd(4p) 0.000936490 - 0.506932445
205 C8 Ryd(3p) 0.000354171 - 0.297700542
206 C8 Ryd(5p) 0.000021644 - 2.759742993
207 C8 Ryd(3d) 0.000572758 - 2.160299914
208 C8 Ryd(4d) 0.000548671 - 3.535252307
209 C8 Ryd(3d) 0.000345506 - 1.476853443
210 C8 Ryd(4d) 0.000077827 - 2.954143536
211 C8 Ryd(3d) 0.000416510 - 1.403520877
212 C8 Ryd(4d) 0.000052595 - 2.877864404
213 C8 Ryd(3d) 0.001007373 - 2.169579156
214 C8 Ryd(4d) 0.000515569 - 3.537202492
215 C8 Ryd(3d) 0.001420855 - 1.966792626
216 C8 Ryd(4d) 0.000074533 - 3.237982416
217 C9 Cor(1S) 1.998879730 - -10.095544101
218 C9 Val(2S) 0.848629353 - -0.157915667
219 C9 Ryd(3S) 0.001680526 - 1.371087919
220 C9 Ryd(4S) 0.000146101 - 1.956403311
221 C9 Ryd(5S) 0.000017713 - 19.188217204
222 C9 Val(2p) 1.064627426 - -0.098565515
223 C9 Ryd(4p) 0.006134695 - 1.526280781
224 C9 Ryd(3p) 0.000377736 - 0.551279944
225 C9 Ryd(5p) 0.000163778 - 3.141909418
226 C9 Val(2p) 0.947370275 - -0.084192937
227 C9 Ryd(4p) 0.008462103 - 1.226157513
228 C9 Ryd(3p) 0.000665749 - 0.491072815
229 C9 Ryd(5p) 0.000146566 - 3.244022254
230 C9 Val(2p) 1.040292307 - -0.150461201
231 C9 Ryd(4p) 0.000549019 - 0.598425122
232 C9 Ryd(3p) 0.000437871 - 0.347574932
233 C9 Ryd(5p) 0.000081437 - 2.720599330
234 C9 Ryd(3d) 0.000998666 - 2.150891627
235 C9 Ryd(4d) 0.000941027 - 3.786950448
236 C9 Ryd(3d) 0.000748096 - 1.349251483
237 C9 Ryd(4d) 0.000170397 - 3.254157212
238 C9 Ryd(3d) 0.000392284 - 1.333463437
239 C9 Ryd(4d) 0.000114171 - 3.191824485
240 C9 Ryd(3d) 0.000802523 - 2.397079044
241 C9 Ryd(4d) 0.000581467 - 3.836251014
242 C9 Ryd(3d) 0.001372335 - 2.169554628
243 C9 Ryd(4d) 0.000100003 - 3.571226313
244 N10 Cor(1S) 1.999454263 - -14.206960722
245 N10 Val(2S) 1.399327517 - -0.564931061
246 N10 Ryd(4S) 0.002348156 - 1.841786324
247 N10 Ryd(3S) 0.000231886 - 1.121419843
248 N10 Ryd(5S) 0.000002324 - 35.265069261
249 N10 Val(2p) 1.055095732 - -0.176172828
250 N10 Ryd(3p) 0.009248705 - 0.903808150
251 N10 Ryd(4p) 0.000276870 - 1.053372850
252 N10 Ryd(5p) 0.000062653 - 4.494476069
253 N10 Val(2p) 1.587986487 - -0.251268254
254 N10 Ryd(3p) 0.007393484 - 0.666682363
255 N10 Ryd(4p) 0.000186979 - 0.705199181
256 N10 Ryd(5p) 0.000053668 - 4.228887583
257 N10 Val(2p) 1.098993820 - -0.225140981
258 N10 Ryd(3p) 0.000567062 - 0.615763296
259 N10 Ryd(4p) 0.000131006 - 0.636738419
260 N10 Ryd(5p) 0.000013985 - 3.765193786
261 N10 Ryd(3d) 0.004801178 - 1.923620874
262 N10 Ryd(4d) 0.000203393 - 5.189662447
263 N10 Ryd(3d) 0.001136028 - 1.411159179
264 N10 Ryd(4d) 0.000088295 - 4.852618419
265 N10 Ryd(3d) 0.004508189 - 1.328198252
266 N10 Ryd(4d) 0.000022326 - 4.841645494
267 N10 Ryd(3d) 0.004506646 - 1.758798020
268 N10 Ryd(4d) 0.000259380 - 5.174407242
269 N10 Ryd(3d) 0.005670264 - 1.553109219
270 N10 Ryd(4d) 0.000034671 - 4.931203155
271 N11 Cor(1S) 1.999573821 - -14.258492018
272 N11 Val(2S) 1.456079184 - -0.598004146
273 N11 Ryd(4S) 0.002639004 - 1.744847748
274 N11 Ryd(3S) 0.000324386 - 1.093432701
275 N11 Ryd(5S) 0.000002050 - 34.958236130
276 N11 Val(2p) 1.404030467 - -0.240119623
277 N11 Ryd(4p) 0.006642345 - 0.853589344
278 N11 Ryd(3p) 0.000320877 - 0.814700480
279 N11 Ryd(5p) 0.000044079 - 4.391311725
280 N11 Val(2p) 0.979606709 - -0.179287022
281 N11 Ryd(4p) 0.006792667 - 0.825821555
282 N11 Ryd(3p) 0.000384993 - 0.662514079
283 N11 Ryd(5p) 0.000042249 - 4.535256540
284 N11 Val(2p) 1.130214249 - -0.244931878
285 N11 Ryd(4p) 0.001402875 - 0.679327547
286 N11 Ryd(3p) 0.000279496 - 0.522244333
287 N11 Ryd(5p) 0.000015788 - 3.777288248
288 N11 Ryd(3d) 0.002739103 - 1.859395601
289 N11 Ryd(4d) 0.000216529 - 5.109744846
290 N11 Ryd(3d) 0.003790086 - 1.440021193
291 N11 Ryd(4d) 0.000014243 - 4.724563166
292 N11 Ryd(3d) 0.000981099 - 1.446319102
293 N11 Ryd(4d) 0.000089742 - 4.746291190
294 N11 Ryd(3d) 0.004354406 - 1.966138106
295 N11 Ryd(4d) 0.000200400 - 5.236109424
296 N11 Ryd(3d) 0.005071505 - 1.559372366
297 N11 Ryd(4d) 0.000065902 - 4.899861577
298 H12 Val(1S) 0.770152557 - 0.023548075
299 H12 Ryd(2S) 0.000868485 - 1.270102612
300 H12 Ryd(3S) 0.000163825 - 1.700421864
301 H12 Ryd(2p) 0.000114102 - 2.646825703
302 H12 Ryd(2p) 0.000360595 - 2.824518482
303 H12 Ryd(2p) 0.000196440 - 1.941874077
304 H13 Val(1S) 0.784133928 - 0.024676467
305 H13 Ryd(2S) 0.000460233 - 1.000842569
306 H13 Ryd(3S) 0.000157657 - 2.001139182
307 H13 Ryd(2p) 0.000396068 - 2.881129403
308 H13 Ryd(2p) 0.000046769 - 2.547661130
309 H13 Ryd(2p) 0.000206088 - 1.890135000
310 H14 Val(1S) 0.784306961 - 0.023881199
311 H14 Ryd(2S) 0.000404542 - 1.016796881
312 H14 Ryd(3S) 0.000153056 - 2.040517447
313 H14 Ryd(2p) 0.000135469 - 2.653267103
314 H14 Ryd(2p) 0.000297993 - 2.782934090
315 H14 Ryd(2p) 0.000199109 - 1.884548423
316 H15 Val(1S) 0.755694869 - 0.036673269
317 H15 Ryd(2S) 0.000964843 - 1.336926632
318 H15 Ryd(3S) 0.000175345 - 1.644110727
319 H15 Ryd(2p) 0.000153841 - 2.675544409
320 H15 Ryd(2p) 0.000298623 - 2.833368215
321 H15 Ryd(2p) 0.000208131 - 1.959008982
322 O16 Cor(1S) 1.999742105 - -18.898983055
323 O16 Val(2S) 1.698868550 - -0.944877311
324 O16 Ryd(4S) 0.002072235 - 1.766245346
325 O16 Ryd(3S) 0.000211254 - 1.187988476
326 O16 Ryd(5S) 0.000000463 - 49.464933912
327 O16 Val(2p) 1.844190766 - -0.313573198
328 O16 Ryd(3p) 0.002924999 - 0.862389144
329 O16 Ryd(4p) 0.000356121 - 1.292158652
330 O16 Ryd(5p) 0.000018272 - 5.105054706
331 O16 Val(2p) 1.564591706 - -0.354484974
332 O16 Ryd(3p) 0.000398180 - 0.703646866
333 O16 Ryd(4p) 0.000209173 - 1.225980902
334 O16 Ryd(5p) 0.000068528 - 5.463804909
335 O16 Val(2p) 1.385242362 - -0.300615905
336 O16 Ryd(3p) 0.001101136 - 0.516436901
337 O16 Ryd(4p) 0.000164147 - 1.031564468
338 O16 Ryd(5p) 0.000014854 - 4.898322485
339 O16 Ryd(3d) 0.006206881 - 1.888379308
340 O16 Ryd(4d) 0.000100629 - 7.073207688
341 O16 Ryd(3d) 0.000086985 - 1.533186114
342 O16 Ryd(4d) 0.000003590 - 6.725605150
343 O16 Ryd(3d) 0.005227210 - 1.733368812
344 O16 Ryd(4d) 0.000026249 - 6.929856118
345 O16 Ryd(3d) 0.006341121 - 2.041816321
346 O16 Ryd(4d) 0.000023736 - 6.963773092
347 O16 Ryd(3d) 0.002195061 - 1.743909953
348 O16 Ryd(4d) 0.000008526 - 6.854988148
349 F17 Cor(1S) 1.999912737 - -24.475744241
350 F17 Val(2S) 1.849215462 - -1.329501397
351 F17 Ryd(3S) 0.000522348 - 1.483736580
352 F17 Ryd(4S) 0.000069157 - 2.456037996
353 F17 Ryd(5S) 0.000000194 - 66.447808996
354 F17 Val(2p) 1.937918266 - -0.463928048
355 F17 Ryd(3p) 0.001107667 - 0.573991203
356 F17 Ryd(4p) 0.000117724 - 1.431425936
357 F17 Ryd(5p) 0.000013466 - 6.202718853
358 F17 Val(2p) 1.825206926 - -0.467216493
359 F17 Ryd(3p) 0.000846580 - 0.525252924
360 F17 Ryd(4p) 0.000165046 - 1.503782105
361 F17 Ryd(5p) 0.000029253 - 6.194956532
362 F17 Val(2p) 1.715816288 - -0.473056579
363 F17 Ryd(3p) 0.000620515 - 0.477741806
364 F17 Ryd(4p) 0.000168808 - 1.497471000
365 F17 Ryd(5p) 0.000050080 - 6.165268536
366 F17 Ryd(3d) 0.000703779 - 2.194133624
367 F17 Ryd(4d) 0.000008478 - 9.111536191
368 F17 Ryd(3d) 0.001228618 - 2.286898477
369 F17 Ryd(4d) 0.000010974 - 9.159730062
370 F17 Ryd(3d) 0.001879081 - 2.636648236
371 F17 Ryd(4d) 0.000026813 - 9.328230540
372 F17 Ryd(3d) 0.000715163 - 2.205696135
373 F17 Ryd(4d) 0.000007326 - 9.106123315
374 F17 Ryd(3d) 0.001818145 - 2.533440743
375 F17 Ryd(4d) 0.000022659 - 9.286011733
376 F18 Cor(1S) 1.999912725 - -24.475755488
377 F18 Val(2S) 1.849202777 - -1.329525754
378 F18 Ryd(3S) 0.000522491 - 1.483647774
379 F18 Ryd(4S) 0.000069123 - 2.456027420
380 F18 Ryd(5S) 0.000000194 - 66.447795031
381 F18 Val(2p) 1.937995235 - -0.463951781
382 F18 Ryd(3p) 0.001107584 - 0.574059833
383 F18 Ryd(4p) 0.000117671 - 1.431241048
384 F18 Ryd(5p) 0.000013448 - 6.202640073
385 F18 Val(2p) 1.825543524 - -0.467227837
386 F18 Ryd(3p) 0.000846466 - 0.525444046
387 F18 Ryd(4p) 0.000164846 - 1.503480618
388 F18 Ryd(5p) 0.000029188 - 6.194878181
389 F18 Val(2p) 1.715415506 - -0.473100349
390 F18 Ryd(3p) 0.000620585 - 0.477704365
391 F18 Ryd(4p) 0.000168954 - 1.497500297
392 F18 Ryd(5p) 0.000050188 - 6.165435333
393 F18 Ryd(3d) 0.000701558 - 2.193674736
394 F18 Ryd(4d) 0.000008462 - 9.111246438
395 F18 Ryd(3d) 0.001230296 - 2.287099981
396 F18 Ryd(4d) 0.000010986 - 9.159882957
397 F18 Ryd(3d) 0.001879461 - 2.636468236
398 F18 Ryd(4d) 0.000026806 - 9.328185421
399 F18 Ryd(3d) 0.000712997 - 2.205147904
400 F18 Ryd(4d) 0.000007304 - 9.105795010
401 F18 Ryd(3d) 0.001820784 - 2.534326042
402 F18 Ryd(4d) 0.000022702 - 9.286402518
403 F19 Cor(1S) 1.999910354 - -24.471440878
404 F19 Val(2S) 1.845275153 - -1.326828816
405 F19 Ryd(3S) 0.002323364 - 0.948109917
406 F19 Ryd(4S) 0.000227838 - 2.480555695
407 F19 Ryd(5S) 0.000000157 - 66.506173615
408 F19 Val(2p) 1.760996588 - -0.469858457
409 F19 Ryd(3p) 0.000871472 - 0.682825384
410 F19 Ryd(4p) 0.000112095 - 2.135912624
411 F19 Ryd(5p) 0.000018303 - 5.550752805
412 F19 Val(2p) 1.783930045 - -0.468637222
413 F19 Ryd(3p) 0.001229565 - 0.503469822
414 F19 Ryd(4p) 0.000206649 - 2.103648728
415 F19 Ryd(5p) 0.000025363 - 5.528760268
416 F19 Val(2p) 1.933681675 - -0.461497159
417 F19 Ryd(3p) 0.000749356 - 0.467489012
418 F19 Ryd(4p) 0.000036311 - 2.032808606
419 F19 Ryd(5p) 0.000006417 - 5.538346433
420 F19 Ryd(3d) 0.001553605 - 2.815922310
421 F19 Ryd(4d) 0.000030360 - 9.391978011
422 F19 Ryd(3d) 0.001087504 - 2.194878146
423 F19 Ryd(4d) 0.000009742 - 9.108881063
424 F19 Ryd(3d) 0.000943937 - 2.253943178
425 F19 Ryd(4d) 0.000013125 - 9.142842203
426 F19 Ryd(3d) 0.001827309 - 2.420013826
427 F19 Ryd(4d) 0.000016895 - 9.246355438
428 F19 Ryd(3d) 0.000620151 - 2.318607035
429 F19 Ryd(4d) 0.000014038 - 9.156220010

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.10%)p2.21(68.84%)d0.00(0.06%) 1.053166037 - -0.245421431
2 BD(1)C2(C1) 2s(32.65%)p2.06(67.23%)d0.00(0.12%) 1.052442535 - -0.238177151
3 BD(1)C1(F17) 1s(22.95%)p3.34(76.72%)d0.01(0.32%) 0.626600197 - -0.169358346
4 BD(1)F17(C1) 17s(26.70%)p2.74(73.15%)d0.01(0.15%) 1.460814929 - -0.691602980
5 BD(1)C1(F18) 1s(22.96%)p3.34(76.72%)d0.01(0.32%) 0.626583564 - -0.169348040
6 BD(1)F18(C1) 18s(26.70%)p2.74(73.15%)d0.01(0.15%) 1.460825109 - -0.691652944
7 BD(1)C1(F19) 1s(22.94%)p3.35(76.73%)d0.01(0.33%) 0.621671943 - -0.164155348
8 BD(1)F19(C1) 19s(27.35%)p2.65(72.52%)d0.00(0.13%) 1.458131035 - -0.695525882
9 BD(1)C2(N3) 2s(32.71%)p2.05(67.19%)d0.00(0.10%) 0.775495112 - -0.104264383
10 BD(1)N3(C2) 3s(36.15%)p1.76(63.75%)d0.00(0.10%) 1.300629572 - -0.435135168
11 BD(1)C2(O16) 2s(34.63%)p1.88(65.25%)d0.00(0.11%) 0.711632328 - -0.040642085
12 BD(1)O16(C2) 16s(40.91%)p1.43(58.58%)d0.01(0.50%) 1.289419250 - -0.543326780
13 BD(2)C2(O16) 2s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.794872108 - -0.186690960
14 BD(2)O16(C2) 16s(0.00%)p1.00(99.63%)d0.00(0.37%) 1.390525663 - -0.303467128
15 BD(1)N3(C4) 3s(36.69%)p1.72(63.24%)d0.00(0.07%) 1.260532619 - -0.394976695
16 BD(1)C4(N3) 4s(26.12%)p2.83(73.79%)d0.00(0.10%) 0.767354577 - -0.083729257
17 BD(1)N3(N11) 3s(27.00%)p2.70(72.92%)d0.00(0.09%) 1.161241232 - -0.366746635
18 BD(1)N11(N3) 11s(19.66%)p4.06(79.90%)d0.02(0.44%) 0.896827292 - -0.236850317
19 BD(1)C4(C5) 4s(41.00%)p1.44(58.96%)d0.00(0.04%) 1.040861811 - -0.140410279
20 BD(1)C5(C4) 5s(33.27%)p2.00(66.60%)d0.00(0.13%) 0.952357605 - -0.084687706
21 BD(1)C4(C9) 4s(32.69%)p2.06(67.22%)d0.00(0.09%) 1.019468404 - -0.107735917
22 BD(1)C9(C4) 9s(32.50%)p2.07(67.41%)d0.00(0.09%) 0.980377313 - -0.098454746
23 BD(2)C4(C9) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.016609663 - -0.159356148
24 BD(2)C9(C4) 9s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.040976068 - -0.151304616
25 BD(1)C5(C6) 5s(36.17%)p1.76(63.73%)d0.00(0.10%) 1.008189054 - -0.096658669
26 BD(1)C6(C5) 6s(35.86%)p1.79(64.02%)d0.00(0.12%) 0.981727040 - -0.092064110
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.002466069 - -0.144471926
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.973510725 - -0.142579432
29 BD(1)C5(H15) 5s(30.44%)p2.28(69.52%)d0.00(0.04%) 1.235964692 - -0.176157261
30 BD(1)H15(C5) 15s(99.96%)p0.00(0.04%) 0.756042694 - 0.039312348
31 BD(1)C6(C7) 6s(35.71%)p1.80(64.18%)d0.00(0.11%) 0.998084931 - -0.101511422
32 BD(1)C7(C6) 7s(35.43%)p1.82(64.46%)d0.00(0.11%) 0.997169126 - -0.100505196
33 BD(1)C6(H14) 6s(28.30%)p2.53(71.66%)d0.00(0.05%) 1.206142085 - -0.160346161
34 BD(1)H14(C6) 14s(99.96%)p0.00(0.04%) 0.784640707 - 0.025781076
35 BD(1)C7(C8) 7s(35.85%)p1.79(64.04%)d0.00(0.11%) 0.984732862 - -0.091075895
36 BD(1)C8(C7) 8s(36.18%)p1.76(63.70%)d0.00(0.12%) 1.005139376 - -0.093822825
37 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.001552338 - -0.142203319
38 BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.970141576 - -0.141991143
39 BD(1)C7(H13) 7s(28.59%)p2.50(71.36%)d0.00(0.04%) 1.207567034 - -0.160589147
40 BD(1)H13(C7) 13s(99.96%)p0.00(0.04%) 0.784478232 - 0.026677714
41 BD(1)C8(C9) 8s(33.94%)p1.94(65.92%)d0.00(0.14%) 0.966812124 - -0.084969208
42 BD(1)C9(C8) 9s(39.43%)p1.53(60.52%)d0.00(0.04%) 1.029916391 - -0.125617349
43 BD(1)C8(H12) 8s(29.74%)p2.36(70.22%)d0.00(0.04%) 1.220940044 - -0.173606469
44 BD(1)H12(C8) 12s(99.95%)p0.00(0.05%) 0.770526418 - 0.026086462
45 BD(1)C9(N10) 9s(27.75%)p2.60(72.16%)d0.00(0.09%) 0.855961000 - -0.107323205
46 BD(1)N10(C9) 10s(33.05%)p2.01(66.58%)d0.01(0.36%) 1.161671537 - -0.304126496
47 BD(1)N10(N11) 10s(29.28%)p2.40(70.25%)d0.02(0.46%) 0.985988283 - -0.237974439
48 BD(1)N11(N10) 11s(32.53%)p2.06(67.02%)d0.01(0.44%) 1.007194275 - -0.256657682
49 BD(2)N10(N11) 10s(0.00%)p1.00(99.49%)d0.01(0.51%) 1.104061261 - -0.225787248
50 BD(2)N11(N10) 11s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.133976963 - -0.245574892
51 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999500401 - -10.378064826
52 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999300856 - -10.232969429
53 CR(1)N3 s(100.00%) 1.999160796 - -14.278808386
54 CR(1)C4 s(100.00%) 1.998890069 - -10.110883393
55 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999045939 - -10.067717571
56 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999185570 - -10.069162926
57 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999178809 - -10.065130304
58 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999042170 - -10.065905307
59 CR(1)C9 s(100.00%)p0.00(0.00%) 1.998883536 - -10.095525413
60 CR(1)N10 s(100.00%)p0.00(0.00%) 1.999453505 - -14.207263190
61 CR(1)N11 s(100.00%)p0.00(0.00%) 1.999573149 - -14.258903674
62 CR(1)O16 s(100.00%)p0.00(0.00%) 1.999740527 - -18.900221205
63 CR(1)F17 s(100.00%) 1.999912499 - -24.476433685
64 CR(1)F18 s(100.00%) 1.999912487 - -24.476445049
65 CR(1)F19 s(100.00%) 1.999910095 - -24.472133243
66 LP(1)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 1.554378148 - -0.321562170
67 LP(1)N10 s(37.63%)p1.65(62.10%)d0.01(0.28%) 1.921160185 - -0.431894065
68 LP(1)N11 s(47.85%)p1.09(52.00%)d0.00(0.15%) 1.956096076 - -0.496847453
69 LP(1)O16 s(59.08%)p0.69(40.82%)d0.00(0.09%) 1.982413071 - -0.751515108
70 LP(2)O16 s(0.00%)p1.00(99.67%)d0.00(0.33%) 1.851640582 - -0.318270678
71 LP(1)F17 s(73.24%)p0.37(26.75%)d0.00(0.01%) 1.991094256 - -1.114967668
72 LP(2)F17 s(0.05%)p99.99(99.87%)d1.87(0.09%) 1.946597489 - -0.465397958
73 LP(3)F17 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.936394003 - -0.463071555
74 LP(1)F18 s(73.24%)p0.37(26.75%)d0.00(0.01%) 1.991093336 - -1.114972108
75 LP(2)F18 s(0.05%)p99.99(99.87%)d1.87(0.09%) 1.946594348 - -0.465422302
76 LP(3)F18 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.936387893 - -0.463095579
77 LP(1)F19 s(72.65%)p0.38(27.34%)d0.00(0.00%) 1.991367235 - -1.107877601
78 LP(2)F19 s(0.01%)p99.99(99.90%)d5.99(0.09%) 1.945951849 - -0.462022628
79 LP(3)F19 s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.935688729 - -0.462331822
80 RY*(1)C1 s(0.12%)p99.99(87.97%)d96.26(11.91%) 0.012497626 - 1.346489327
81 RY*(2)C1 s(0.00%)p1.00(85.42%)d0.17(14.58%) 0.012430030 - 1.249856203
82 RY*(3)C1 s(23.70%)p2.75(65.28%)d0.47(11.02%) 0.009241391 - 1.188855324
83 RY*(4)C1 s(47.34%)p0.22(10.41%)d0.89(42.25%) 0.003881468 - 1.397660441
84 RY*(5)C1 s(0.00%)p1.00(23.57%)d3.24(76.43%) 0.003782584 - 2.013502463
85 RY*(6)C1 s(4.11%)p4.41(18.11%)d18.94(77.78%) 0.003768501 - 2.254185414
86 RY*(7)C1 s(0.00%)p1.00(13.45%)d6.43(86.55%) 0.002090348 - 2.410651320
87 RY*(8)C1 s(0.04%)p93.58(3.47%)d99.99(96.49%) 0.001760546 - 2.837832173
88 RY*(9)C1 s(26.72%)p2.02(53.97%)d0.72(19.31%) 0.000485393 - 1.676077019
89 RY*(10)C1 s(50.51%)p0.94(47.34%)d0.04(2.15%) 0.000138075 - 1.087685717
90 RY*(11)C1 s(19.38%)p3.62(70.23%)d0.54(10.39%) 0.000064236 - 4.128306699
91 RY*(12)C1 s(0.00%)p1.00(59.81%)d0.67(40.19%) 0.000039701 - 1.112413943
92 RY*(13)C1 s(3.69%)p25.08(92.46%)d1.04(3.85%) 0.000026017 - 2.224469043
93 RY*(14)C1 s(0.00%)p1.00(51.54%)d0.94(48.46%) 0.000028025 - 2.127955182
94 RY*(15)C1 s(15.32%)p4.62(70.76%)d0.91(13.93%) 0.000013504 - 1.170149438
95 RY*(16)C1 s(0.00%)p1.00(7.54%)d12.26(92.46%) 0.000001274 - 3.098160419
96 RY*(17)C1 s(24.21%)p2.41(58.36%)d0.72(17.43%) 0.000003356 - 1.552533187
97 RY*(18)C1 s(0.00%)p1.00(59.11%)d0.69(40.89%) 0.000003533 - 2.430418613
98 RY*(19)C1 s(83.62%)p0.19(15.97%)d0.00(0.42%) 0.000003694 - 19.471169513
99 RY*(20)C1 s(0.92%)p2.24(2.06%)d99.99(97.02%) 0.000002599 - 3.196305130
100 RY*(21)C1 s(0.18%)p12.26(2.25%)d99.99(97.57%) 0.000003739 - 2.981419607
101 RY*(22)C1 s(0.20%)p9.67(1.92%)d99.99(97.88%) 0.000005819 - 3.080978718
102 RY*(1)C2 s(11.83%)p7.42(87.87%)d0.02(0.30%) 0.014693416 - 1.167068221
103 RY*(2)C2 s(3.93%)p12.38(48.69%)d12.04(47.38%) 0.005029660 - 1.705999552
104 RY*(3)C2 s(0.00%)p1.00(25.73%)d2.89(74.27%) 0.002693044 - 1.475524022
105 RY*(4)C2 s(25.61%)p1.63(41.88%)d1.27(32.51%) 0.002482546 - 1.917102437
106 RY*(5)C2 s(0.00%)p1.00(48.67%)d1.05(51.33%) 0.002298932 - 1.060292544
107 RY*(6)C2 s(28.72%)p0.30(8.70%)d2.18(62.58%) 0.001501712 - 1.613840180
108 RY*(7)C2 s(25.98%)p0.50(13.11%)d2.35(60.92%) 0.000867449 - 1.772044274
109 RY*(8)C2 s(4.57%)p5.63(25.74%)d15.24(69.69%) 0.000596049 - 1.435073626
110 RY*(9)C2 s(0.00%)p1.00(26.99%)d2.70(73.01%) 0.000460329 - 1.093548057
111 RY*(10)C2 s(1.51%)p3.96(5.98%)d61.22(92.51%) 0.000349490 - 3.170734155
112 RY*(11)C2 s(21.56%)p0.37(7.95%)d3.27(70.50%) 0.000210151 - 3.147299535
113 RY*(12)C2 s(0.00%)p1.00(35.76%)d1.80(64.24%) 0.000193933 - 2.020310014
114 RY*(13)C2 s(27.48%)p1.67(46.01%)d0.96(26.51%) 0.000113961 - 1.509072906
115 RY*(14)C2 s(0.00%)p1.00(52.84%)d0.89(47.16%) 0.000072485 - 2.663173215
116 RY*(15)C2 s(1.61%)p53.31(85.69%)d7.91(12.71%) 0.000055629 - 1.460817202
117 RY*(16)C2 s(0.00%)p1.00(60.41%)d0.66(39.59%) 0.000030082 - 1.199570372
118 RY*(17)C2 s(26.68%)p1.59(42.43%)d1.16(30.90%) 0.000027393 - 6.739300021
119 RY*(18)C2 s(84.96%)p0.13(11.27%)d0.04(3.78%) 0.000006709 - 14.125229841
120 RY*(19)C2 s(18.60%)p4.23(78.61%)d0.15(2.78%) 0.000013795 - 3.204498004
121 RY*(20)C2 s(3.36%)p27.68(93.14%)d1.04(3.50%) 0.000012332 - 2.591416774
122 RY*(21)C2 s(0.00%)p1.00(49.73%)d1.01(50.27%) 0.000000698 - 2.973256343
123 RY*(22)C2 s(13.61%)p0.24(3.28%)d6.11(83.11%) 0.000008784 - 3.254631282
124 RY*(1)N3 s(11.53%)p7.12(82.12%)d0.55(6.35%) 0.008201428 - 0.927584759
125 RY*(2)N3 s(3.59%)p26.55(95.33%)d0.30(1.08%) 0.002356446 - 1.261359259
126 RY*(3)N3 s(0.00%)p1.00(80.36%)d0.24(19.64%) 0.002012679 - 0.909048028
127 RY*(4)N3 s(4.73%)p16.55(78.33%)d3.58(16.94%) 0.001904574 - 1.607885824
128 RY*(5)N3 s(6.48%)p9.65(62.50%)d4.79(31.02%) 0.001718790 - 1.298824736
129 RY*(6)N3 s(36.72%)p0.92(33.62%)d0.81(29.65%) 0.001102389 - 1.777146227
130 RY*(7)N3 s(0.00%)p1.00(16.39%)d5.10(83.61%) 0.001033012 - 1.385950524
131 RY*(8)N3 s(20.57%)p1.04(21.39%)d2.82(58.05%) 0.000770124 - 1.627178534
132 RY*(9)N3 s(0.00%)p1.00(73.21%)d0.37(26.79%) 0.000471613 - 0.658839135
133 RY*(10)N3 s(6.49%)p1.76(11.39%)d12.65(82.12%) 0.000364097 - 2.512974630
134 RY*(11)N3 s(0.00%)p1.00(26.01%)d2.84(73.99%) 0.000304063 - 1.932896837
135 RY*(12)N3 s(2.86%)p6.16(17.61%)d27.85(79.54%) 0.000217810 - 2.678959826
136 RY*(13)N3 s(31.14%)p0.50(15.52%)d1.71(53.34%) 0.000078062 - 3.212025899
137 RY*(14)N3 s(7.01%)p11.47(80.43%)d1.79(12.56%) 0.000043466 - 3.813463969
138 RY*(15)N3 s(28.02%)p0.43(12.13%)d2.14(59.85%) 0.000051364 - 3.251548495
139 RY*(16)N3 s(0.00%)p1.00(4.27%)d22.43(95.73%) 0.000047332 - 4.130195921
140 RY*(17)N3 s(11.53%)p2.54(29.28%)d5.13(59.19%) 0.000035125 - 4.294359308
141 RY*(18)N3 s(0.00%)p1.00(8.72%)d10.46(91.28%) 0.000010833 - 4.530757745
142 RY*(19)N3 s(99.34%)p0.00(0.04%)d0.01(0.62%) 0.000000811 - 35.072311648
143 RY*(20)N3 s(0.00%)p1.00(91.04%)d0.10(8.96%) 0.000000208 - 3.873712492
144 RY*(21)N3 s(29.60%)p2.00(59.27%)d0.38(11.13%) 0.000008664 - 3.472010843
145 RY*(22)N3 s(0.55%)p2.04(1.12%)d99.99(98.33%) 0.000003258 - 4.936467381
146 RY*(1)C4 s(0.33%)p99.99(95.64%)d12.22(4.03%) 0.005981793 - 1.290792966
147 RY*(2)C4 s(0.81%)p99.99(94.04%)d6.33(5.15%) 0.003938126 - 1.727914592
148 RY*(3)C4 s(39.03%)p0.05(1.95%)d1.51(59.01%) 0.001482707 - 1.623074868
149 RY*(4)C4 s(0.00%)p1.00(53.06%)d0.88(46.94%) 0.001220763 - 1.629042497
150 RY*(5)C4 s(28.81%)p0.12(3.47%)d2.35(67.72%) 0.000743307 - 2.068061171
151 RY*(6)C4 s(0.00%)p1.00(9.16%)d9.92(90.84%) 0.000614482 - 1.945176771
152 RY*(7)C4 s(0.71%)p34.03(24.29%)d99.99(74.99%) 0.000541789 - 3.010924764
153 RY*(8)C4 s(0.00%)p1.00(21.51%)d3.65(78.49%) 0.000434874 - 1.323070226
154 RY*(9)C4 s(6.71%)p5.11(34.29%)d8.80(59.00%) 0.000249444 - 2.424692900
155 RY*(10)C4 s(14.14%)p1.34(18.96%)d4.73(66.90%) 0.000176930 - 2.792037375
156 RY*(11)C4 s(0.00%)p1.00(28.50%)d2.51(71.50%) 0.000138587 - 2.132828349
157 RY*(12)C4 s(52.86%)p0.37(19.65%)d0.52(27.49%) 0.000118594 - 2.772246419
158 RY*(13)C4 s(23.81%)p0.78(18.59%)d2.42(57.60%) 0.000109084 - 3.872584888
159 RY*(14)C4 s(25.28%)p2.52(63.59%)d0.44(11.12%) 0.000059173 - 2.225072659
160 RY*(15)C4 s(2.16%)p19.81(42.72%)d25.57(55.13%) 0.000051179 - 3.643921525
161 RY*(16)C4 s(0.00%)p1.00(86.73%)d0.15(13.27%) 0.000046293 - 0.656555886
162 RY*(17)C4 s(5.48%)p16.59(90.88%)d0.66(3.64%) 0.000030986 - 1.672639890
163 RY*(18)C4 s(0.00%)p1.00(23.54%)d3.25(76.46%) 0.000020879 - 2.392259699
164 RY*(19)C4 s(1.27%)p69.98(88.89%)d7.75(9.84%) 0.000016316 - 1.560879528
165 RY*(20)C4 s(94.67%)p0.02(2.14%)d0.03(3.19%) 0.000007604 - 17.857974516
166 RY*(21)C4 s(0.00%)p1.00(77.54%)d0.29(22.46%) 0.000001414 - 2.766048240
167 RY*(22)C4 s(4.12%)p0.23(0.93%)d23.05(94.95%) 0.000003309 - 3.343714428
168 RY*(1)C5 s(0.07%)p99.99(87.42%)d99.99(12.51%) 0.005184510 - 1.366700552
169 RY*(2)C5 s(4.81%)p19.64(94.51%)d0.14(0.68%) 0.003088770 - 1.313953530
170 RY*(3)C5 s(72.52%)p0.13(9.57%)d0.25(17.91%) 0.001011055 - 1.847460633
171 RY*(4)C5 s(0.00%)p1.00(85.48%)d0.17(14.52%) 0.000836940 - 0.431906138
172 RY*(5)C5 s(0.37%)p99.99(37.66%)d99.99(61.97%) 0.000411341 - 2.177734840
173 RY*(6)C5 s(0.00%)p1.00(3.78%)d25.47(96.22%) 0.000363016 - 2.558938206
174 RY*(7)C5 s(9.34%)p3.14(29.29%)d6.57(61.37%) 0.000313434 - 1.803503326
175 RY*(8)C5 s(21.18%)p2.79(59.08%)d0.93(19.74%) 0.000155128 - 1.560938031
176 RY*(9)C5 s(29.76%)p0.68(20.28%)d1.68(49.96%) 0.000117184 - 1.643036255
177 RY*(10)C5 s(0.00%)p1.00(79.99%)d0.25(20.01%) 0.000092164 - 0.564145608
178 RY*(11)C5 s(39.02%)p0.26(10.05%)d1.31(50.93%) 0.000076581 - 2.787465307
179 RY*(12)C5 s(2.23%)p33.12(73.95%)d10.66(23.81%) 0.000047862 - 1.612405403
180 RY*(13)C5 s(19.77%)p2.53(49.98%)d1.53(30.25%) 0.000027534 - 3.154618025
181 RY*(14)C5 s(1.43%)p11.93(17.09%)d56.89(81.48%) 0.000033316 - 2.841742256
182 RY*(15)C5 s(8.47%)p7.21(61.02%)d3.60(30.51%) 0.000016017 - 2.984296234
183 RY*(16)C5 s(0.00%)p1.00(13.52%)d6.39(86.48%) 0.000008386 - 1.561389679
184 RY*(17)C5 s(0.00%)p1.00(16.91%)d4.91(83.09%) 0.000005791 - 1.639793081
185 RY*(18)C5 s(0.00%)p1.00(1.60%)d61.55(98.40%) 0.000004597 - 2.829234070
186 RY*(19)C5 s(86.55%)p0.13(11.67%)d0.02(1.77%) 0.000003376 - 18.693789182
187 RY*(20)C5 s(0.00%)p1.00(98.78%)d0.01(1.22%) 0.000001668 - 2.776313655
188 RY*(21)C5 s(2.99%)p12.38(37.05%)d20.03(59.95%) 0.000008647 - 2.879504476
189 RY*(22)C5 s(1.61%)p0.94(1.51%)d60.18(96.88%) 0.000000985 - 3.424261452
190 RY*(1)C6 s(0.61%)p99.99(90.07%)d15.33(9.32%) 0.006085081 - 1.225525918
191 RY*(2)C6 s(0.26%)p99.99(99.14%)d2.36(0.61%) 0.002140608 - 1.253413836
192 RY*(3)C6 s(0.00%)p1.00(70.65%)d0.42(29.35%) 0.000696184 - 0.524926157
193 RY*(4)C6 s(2.13%)p21.71(46.26%)d24.22(51.61%) 0.000682173 - 1.421763926
194 RY*(5)C6 s(37.30%)p0.14(5.34%)d1.54(57.36%) 0.000618580 - 2.061711348
195 RY*(6)C6 s(0.00%)p1.00(0.39%)d99.99(99.61%) 0.000404027 - 2.749292579
196 RY*(7)C6 s(64.86%)p0.20(12.72%)d0.35(22.43%) 0.000184783 - 2.340736626
197 RY*(8)C6 s(36.00%)p0.15(5.47%)d1.63(58.53%) 0.000134474 - 1.799570294
198 RY*(9)C6 s(7.81%)p10.39(81.18%)d1.41(11.01%) 0.000058782 - 2.493188495
199 RY*(10)C6 s(20.60%)p1.09(22.39%)d2.77(57.02%) 0.000055940 - 1.593739997
200 RY*(11)C6 s(1.75%)p24.31(42.45%)d31.96(55.81%) 0.000035286 - 2.806250741
201 RY*(12)C6 s(9.83%)p5.71(56.12%)d3.46(34.05%) 0.000020806 - 3.771743541
202 RY*(13)C6 s(0.00%)p1.00(19.15%)d4.22(80.85%) 0.000018021 - 1.302733456
203 RY*(14)C6 s(84.95%)p0.15(13.16%)d0.02(1.89%) 0.000001513 - 18.568329429
204 RY*(15)C6 s(19.28%)p0.82(15.74%)d3.37(64.98%) 0.000006901 - 2.679279879
205 RY*(16)C6 s(0.00%)p1.00(96.71%)d0.03(3.29%) 0.000005698 - 0.341095202
206 RY*(17)C6 s(0.00%)p1.00(11.48%)d7.71(88.52%) 0.000000260 - 1.716063608
207 RY*(18)C6 s(0.00%)p1.00(2.29%)d42.68(97.71%) 0.000000304 - 2.780035681
208 RY*(19)C6 s(0.16%)p99.99(52.57%)d99.99(47.27%) 0.000006406 - 1.827231556
209 RY*(20)C6 s(0.00%)p1.00(99.36%)d0.01(0.64%) 0.000001289 - 2.771070619
210 RY*(21)C6 s(13.84%)p3.76(52.10%)d2.46(34.06%) 0.000006046 - 2.396184736
211 RY*(22)C6 s(0.77%)p7.10(5.44%)d99.99(93.79%) 0.000000901 - 3.456218032
212 RY*(1)C7 s(0.62%)p99.99(90.03%)d14.98(9.35%) 0.006192731 - 1.249231049
213 RY*(2)C7 s(0.10%)p99.99(98.77%)d11.23(1.13%) 0.002260803 - 1.285304447
214 RY*(3)C7 s(0.00%)p1.00(76.27%)d0.31(23.73%) 0.000807994 - 0.517671566
215 RY*(4)C7 s(2.82%)p14.49(40.92%)d19.91(56.25%) 0.000682574 - 1.443424636
216 RY*(5)C7 s(39.37%)p0.22(8.83%)d1.32(51.80%) 0.000638261 - 1.987778323
217 RY*(6)C7 s(0.00%)p1.00(1.88%)d52.11(98.12%) 0.000339887 - 2.835680115
218 RY*(7)C7 s(48.29%)p0.24(11.53%)d0.83(40.17%) 0.000231270 - 2.020951717
219 RY*(8)C7 s(34.95%)p0.09(3.19%)d1.77(61.86%) 0.000118566 - 1.434375079
220 RY*(9)C7 s(20.71%)p0.47(9.78%)d3.36(69.52%) 0.000062324 - 2.484445817
221 RY*(10)C7 s(7.30%)p9.78(71.43%)d2.91(21.26%) 0.000049561 - 3.060224124
222 RY*(11)C7 s(6.67%)p7.30(48.70%)d6.69(44.63%) 0.000036546 - 2.376107839
223 RY*(12)C7 s(0.00%)p1.00(23.27%)d3.30(76.73%) 0.000011892 - 1.182014613
224 RY*(13)C7 s(7.75%)p11.38(88.18%)d0.53(4.07%) 0.000009340 - 2.909029779
225 RY*(14)C7 s(0.65%)p77.88(50.29%)d76.00(49.07%) 0.000008724 - 2.332294931
226 RY*(15)C7 s(87.73%)p0.12(10.96%)d0.01(1.31%) 0.000001835 - 18.516907687
227 RY*(16)C7 s(0.00%)p1.00(1.85%)d53.16(98.15%) 0.000002720 - 3.024459036
228 RY*(17)C7 s(4.35%)p14.01(60.87%)d8.00(34.78%) 0.000008807 - 2.120030533
229 RY*(18)C7 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000003664 - 1.471038952
230 RY*(19)C7 s(0.00%)p1.00(98.20%)d0.02(1.80%) 0.000000071 - 2.780293383
231 RY*(20)C7 s(38.38%)p0.14(5.37%)d1.47(56.25%) 0.000007273 - 2.934904377
232 RY*(21)C7 s(0.00%)p1.00(98.49%)d0.02(1.51%) 0.000003158 - 0.371159864
233 RY*(22)C7 s(0.43%)p2.99(1.29%)d99.99(98.28%) 0.000001146 - 3.482458995
234 RY*(1)C8 s(0.13%)p99.99(89.53%)d80.25(10.34%) 0.005772288 - 1.375248202
235 RY*(2)C8 s(0.40%)p99.99(97.46%)d5.39(2.14%) 0.002517175 - 1.043593093
236 RY*(3)C8 s(61.27%)p0.11(6.95%)d0.52(31.78%) 0.000741233 - 2.321048604
237 RY*(4)C8 s(0.00%)p1.00(84.75%)d0.18(15.24%) 0.000728930 - 0.432871582
238 RY*(5)C8 s(0.00%)p1.00(2.99%)d32.43(97.01%) 0.000419974 - 2.504983918
239 RY*(6)C8 s(6.83%)p9.00(61.41%)d4.65(31.76%) 0.000415435 - 1.267763025
240 RY*(7)C8 s(11.93%)p6.63(79.10%)d0.75(8.96%) 0.000224231 - 2.346493902
241 RY*(8)C8 s(18.42%)p1.69(31.13%)d2.74(50.45%) 0.000156458 - 1.984822022
242 RY*(9)C8 s(13.12%)p1.00(13.07%)d5.63(73.82%) 0.000097718 - 2.772180762
243 RY*(10)C8 s(0.00%)p1.00(21.83%)d3.58(78.17%) 0.000075479 - 0.973308716
244 RY*(11)C8 s(65.44%)p0.25(16.45%)d0.28(18.11%) 0.000053284 - 1.343036566
245 RY*(12)C8 s(2.74%)p14.51(39.75%)d20.99(57.51%) 0.000037644 - 3.499166005
246 RY*(13)C8 s(1.57%)p42.41(66.43%)d20.43(32.00%) 0.000026242 - 1.256999391
247 RY*(14)C8 s(5.88%)p4.27(25.10%)d11.75(69.02%) 0.000012986 - 2.273033337
248 RY*(15)C8 s(83.95%)p0.17(14.48%)d0.02(1.58%) 0.000002721 - 18.197039253
249 RY*(16)C8 s(0.00%)p1.00(1.55%)d63.32(98.45%) 0.000007837 - 2.313201199
250 RY*(17)C8 s(0.00%)p1.00(90.74%)d0.10(9.26%) 0.000005702 - 0.400555383
251 RY*(18)C8 s(0.00%)p1.00(0.30%)d99.99(99.70%) 0.000005187 - 2.833334818
252 RY*(19)C8 s(17.17%)p1.85(31.74%)d2.97(51.08%) 0.000011159 - 3.790693229
253 RY*(20)C8 s(0.00%)p1.00(97.87%)d0.02(2.13%) 0.000000129 - 2.819044445
254 RY*(21)C8 s(10.88%)p2.46(26.70%)d5.74(62.42%) 0.000008595 - 2.837320897
255 RY*(22)C8 s(0.41%)p2.06(0.85%)d99.99(98.74%) 0.000001394 - 3.525369135
256 RY*(1)C9 s(5.96%)p14.82(88.33%)d0.96(5.71%) 0.007156514 - 1.367665679
257 RY*(2)C9 s(2.95%)p31.74(93.49%)d1.21(3.57%) 0.005182944 - 1.448647601
258 RY*(3)C9 s(25.94%)p1.05(27.15%)d1.81(46.91%) 0.002360559 - 1.593491056
259 RY*(4)C9 s(38.36%)p0.21(8.01%)d1.40(53.63%) 0.000940631 - 1.825315599
260 RY*(5)C9 s(0.00%)p1.00(7.26%)d12.78(92.74%) 0.000841326 - 1.577294843
261 RY*(6)C9 s(4.29%)p6.83(29.32%)d15.48(66.39%) 0.000643714 - 2.783230320
262 RY*(7)C9 s(0.00%)p1.00(32.23%)d2.10(67.77%) 0.000570318 - 1.754435804
263 RY*(8)C9 s(0.00%)p1.00(68.63%)d0.46(31.37%) 0.000304666 - 1.453879252
264 RY*(9)C9 s(8.92%)p4.84(43.18%)d5.37(47.89%) 0.000229130 - 2.325186586
265 RY*(10)C9 s(48.31%)p0.44(21.31%)d0.63(30.37%) 0.000122036 - 2.195949354
266 RY*(11)C9 s(21.28%)p1.68(35.79%)d2.02(42.93%) 0.000102641 - 2.735657800
267 RY*(12)C9 s(0.00%)p1.00(12.34%)d7.10(87.66%) 0.000063962 - 2.566347371
268 RY*(13)C9 s(11.43%)p3.86(44.08%)d3.89(44.50%) 0.000071901 - 2.746806556
269 RY*(14)C9 s(8.39%)p4.88(40.97%)d6.03(50.64%) 0.000039489 - 2.052990930
270 RY*(15)C9 s(25.36%)p2.19(55.51%)d0.75(19.13%) 0.000036546 - 1.592984496
271 RY*(16)C9 s(1.37%)p62.80(85.73%)d9.45(12.90%) 0.000033410 - 3.123292050
272 RY*(17)C9 s(4.61%)p3.59(16.52%)d17.12(78.87%) 0.000030665 - 3.778627488
273 RY*(18)C9 s(0.00%)p1.00(74.50%)d0.34(25.50%) 0.000025977 - 1.060682244
274 RY*(19)C9 s(0.00%)p1.00(93.04%)d0.07(6.96%) 0.000000592 - 2.693909345
275 RY*(20)C9 s(89.63%)p0.08(7.46%)d0.03(2.91%) 0.000003447 - 17.515447438
276 RY*(21)C9 s(0.00%)p1.00(12.04%)d7.30(87.96%) 0.000002695 - 1.689600526
277 RY*(22)C9 s(3.51%)p0.87(3.06%)d26.62(93.43%) 0.000005879 - 3.513783801
278 RY*(1)N10 s(0.15%)p99.99(90.43%)d63.88(9.43%) 0.005275286 - 0.896727005
279 RY*(2)N10 s(3.12%)p28.87(90.00%)d2.21(6.89%) 0.002216896 - 0.803350730
280 RY*(3)N10 s(0.00%)p1.00(29.16%)d2.43(70.84%) 0.000669734 - 1.566393830
281 RY*(4)N10 s(24.63%)p0.73(17.87%)d2.33(57.49%) 0.000645703 - 1.907747673
282 RY*(5)N10 s(0.00%)p1.00(65.20%)d0.53(34.80%) 0.000580361 - 1.135596532
283 RY*(6)N10 s(20.48%)p1.24(25.41%)d2.64(54.10%) 0.000220094 - 2.348680636
284 RY*(7)N10 s(22.59%)p0.95(21.36%)d2.48(56.04%) 0.000194774 - 1.507959772
285 RY*(8)N10 s(26.75%)p1.98(52.96%)d0.76(20.29%) 0.000125593 - 2.025737587
286 RY*(9)N10 s(0.00%)p1.00(41.47%)d1.41(58.53%) 0.000121456 - 1.489973440
287 RY*(10)N10 s(59.44%)p0.19(11.15%)d0.49(29.42%) 0.000069767 - 1.647519405
288 RY*(11)N10 s(0.95%)p72.49(68.65%)d32.11(30.40%) 0.000033676 - 3.793687273
289 RY*(12)N10 s(24.50%)p1.27(31.07%)d1.81(44.43%) 0.000039276 - 1.872953777
290 RY*(13)N10 s(4.31%)p13.24(57.01%)d8.98(38.68%) 0.000027603 - 1.224933506
291 RY*(14)N10 s(0.00%)p1.00(62.19%)d0.61(37.81%) 0.000021807 - 0.808507882
292 RY*(15)N10 s(3.14%)p29.15(91.53%)d1.70(5.33%) 0.000006351 - 4.318760731
293 RY*(16)N10 s(0.00%)p1.00(0.85%)d99.99(99.15%) 0.000003999 - 3.864889209
294 RY*(17)N10 s(0.00%)p1.00(99.58%)d0.00(0.42%) 0.000001804 - 3.833548003
295 RY*(18)N10 s(0.00%)p1.00(2.07%)d47.42(97.93%) 0.000000283 - 4.753113819
296 RY*(19)N10 s(99.51%)p0.00(0.31%)d0.00(0.18%) 0.000000157 - 34.976559615
297 RY*(20)N10 s(5.21%)p2.04(10.64%)d16.17(84.15%) 0.000006243 - 4.547238189
298 RY*(21)N10 s(5.00%)p6.23(31.12%)d12.79(63.89%) 0.000008235 - 4.068623827
299 RY*(22)N10 s(0.28%)p5.64(1.56%)d99.99(98.17%) 0.000001095 - 4.852888576
300 RY*(1)N11 s(1.40%)p60.07(84.39%)d10.11(14.21%) 0.005318314 - 1.034302115
301 RY*(2)N11 s(0.15%)p99.99(96.11%)d25.26(3.75%) 0.002254329 - 0.918189943
302 RY*(3)N11 s(0.00%)p1.00(85.51%)d0.17(14.49%) 0.001660616 - 0.656479309
303 RY*(4)N11 s(0.00%)p1.00(10.15%)d8.85(89.85%) 0.000970862 - 1.876466200
304 RY*(5)N11 s(21.22%)p1.46(31.03%)d2.25(47.75%) 0.000738298 - 1.638214437
305 RY*(6)N11 s(66.19%)p0.12(7.91%)d0.39(25.90%) 0.000485208 - 1.851548614
306 RY*(7)N11 s(37.86%)p1.19(45.17%)d0.45(16.97%) 0.000247437 - 1.348280693
307 RY*(8)N11 s(8.40%)p2.68(22.55%)d8.22(69.05%) 0.000134890 - 1.767110769
308 RY*(9)N11 s(0.00%)p1.00(76.86%)d0.30(23.14%) 0.000109269 - 0.779149052
309 RY*(10)N11 s(29.00%)p1.08(31.37%)d1.37(39.63%) 0.000081979 - 1.668127170
310 RY*(11)N11 s(0.00%)p1.00(22.17%)d3.51(77.83%) 0.000058407 - 1.445099451
311 RY*(12)N11 s(1.53%)p30.48(46.73%)d33.75(51.74%) 0.000057642 - 2.746256564
312 RY*(13)N11 s(8.82%)p2.60(22.96%)d7.74(68.22%) 0.000058305 - 2.498717924
313 RY*(14)N11 s(5.02%)p5.26(26.42%)d13.64(68.56%) 0.000031840 - 3.337576707
314 RY*(15)N11 s(3.40%)p24.91(84.74%)d3.49(11.86%) 0.000016378 - 4.697425126
315 RY*(16)N11 s(0.00%)p1.00(4.83%)d19.69(95.17%) 0.000003114 - 4.485792402
316 RY*(17)N11 s(0.67%)p99.99(89.10%)d15.17(10.22%) 0.000004556 - 4.274022884
317 RY*(18)N11 s(0.00%)p1.00(1.39%)d71.16(98.61%) 0.000005213 - 4.297156622
318 RY*(19)N11 s(96.71%)p0.03(2.86%)d0.00(0.43%) 0.000000275 - 33.917591526
319 RY*(20)N11 s(19.18%)p0.37(7.09%)d3.85(73.74%) 0.000009930 - 3.958599686
320 RY*(21)N11 s(0.00%)p1.00(99.50%)d0.01(0.50%) 0.000003121 - 3.796601213
321 RY*(22)N11 s(0.40%)p6.72(2.66%)d99.99(96.95%) 0.000000517 - 4.827677924
322 RY*(1)H12 s(99.64%)p0.00(0.36%) 0.000872959 - 1.274163143
323 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000196440 - 1.941874011
324 RY*(3)H12 s(88.64%)p0.13(11.36%) 0.000180218 - 1.968857413
325 RY*(4)H12 s(8.33%)p11.00(91.67%) 0.000041521 - 2.626050580
326 RY*(5)H12 s(3.43%)p28.19(96.57%) 0.000038448 - 2.570259203
327 RY*(1)H13 s(96.86%)p0.03(3.14%) 0.000473973 - 1.151398959
328 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000206088 - 1.890134909
329 RY*(3)H13 s(95.20%)p0.05(4.80%) 0.000165097 - 2.124039843
330 RY*(4)H13 s(0.57%)p99.99(99.43%) 0.000047021 - 2.542229935
331 RY*(5)H13 s(7.42%)p12.48(92.58%) 0.000030331 - 2.611102391
332 RY*(1)H14 s(95.79%)p0.04(4.21%) 0.000420823 - 1.202839467
333 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000199109 - 1.884548387
334 RY*(3)H14 s(96.60%)p0.04(3.40%) 0.000158356 - 2.135235820
335 RY*(4)H14 s(5.40%)p17.52(94.60%) 0.000035630 - 2.578619864
336 RY*(5)H14 s(2.25%)p43.45(97.75%) 0.000042503 - 2.574920528
337 RY*(1)H15 s(99.69%)p0.00(0.31%) 0.000969338 - 1.362505567
338 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000208131 - 1.959008887
339 RY*(3)H15 s(91.46%)p0.09(8.54%) 0.000187925 - 1.871906860
340 RY*(4)H15 s(7.77%)p11.88(92.23%) 0.000042494 - 2.642955570
341 RY*(5)H15 s(1.13%)p87.36(98.87%) 0.000045070 - 2.609943002
342 RY*(1)O16 s(17.59%)p4.43(77.92%)d0.26(4.49%) 0.003360817 - 1.284040549
343 RY*(2)O16 s(0.00%)p1.00(96.64%)d0.03(3.35%) 0.001193308 - 0.499771557
344 RY*(3)O16 s(75.78%)p0.29(22.04%)d0.03(2.18%) 0.001012268 - 1.718789554
345 RY*(4)O16 s(2.60%)p31.89(82.92%)d5.57(14.48%) 0.000303977 - 1.272296094
346 RY*(5)O16 s(28.30%)p2.03(57.57%)d0.50(14.14%) 0.000256780 - 1.130866064
347 RY*(6)O16 s(9.17%)p3.60(33.05%)d6.30(57.78%) 0.000115409 - 1.646276860
348 RY*(7)O16 s(0.00%)p1.00(57.64%)d0.73(42.36%) 0.000093947 - 1.510849416
349 RY*(8)O16 s(42.09%)p1.21(50.75%)d0.17(7.17%) 0.000082528 - 1.423020808
350 RY*(9)O16 s(12.98%)p1.51(19.60%)d5.19(67.42%) 0.000092351 - 1.914937337
351 RY*(10)O16 s(5.09%)p12.06(61.33%)d6.60(33.58%) 0.000049872 - 2.859987751
352 RY*(11)O16 s(0.00%)p1.00(22.48%)d3.45(77.52%) 0.000034406 - 2.121595933
353 RY*(12)O16 s(4.08%)p5.55(22.64%)d17.97(73.28%) 0.000021786 - 2.386586964
354 RY*(13)O16 s(1.44%)p57.38(82.55%)d11.13(16.01%) 0.000006351 - 4.342330356
355 RY*(14)O16 s(0.47%)p3.62(1.69%)d99.99(97.84%) 0.000001220 - 6.001718572
356 RY*(15)O16 s(0.00%)p1.00(16.50%)d5.06(83.50%) 0.000010843 - 1.535228319
357 RY*(16)O16 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000000414 - 6.619708266
358 RY*(17)O16 s(99.85%)p0.00(0.12%)d0.00(0.03%) 0.000000071 - 49.398749819
359 RY*(18)O16 s(0.00%)p1.00(7.49%)d12.35(92.51%) 0.000004357 - 6.185386465
360 RY*(19)O16 s(0.42%)p99.99(88.04%)d27.71(11.54%) 0.000007558 - 4.685061448
361 RY*(20)O16 s(0.15%)p3.58(0.55%)d99.99(99.30%) 0.000001933 - 6.862631114
362 RY*(21)O16 s(0.00%)p1.00(99.50%)d0.01(0.50%) 0.000003462 - 4.898657939
363 RY*(22)O16 s(0.01%)p1.00(0.16%)d99.99(99.83%) 0.000002091 - 6.712392746
364 RY*(1)F17 s(9.58%)p9.03(86.50%)d0.41(3.92%) 0.001315729 - 0.811040559
365 RY*(2)F17 s(15.51%)p4.52(70.20%)d0.92(14.29%) 0.000750229 - 1.278417986
366 RY*(3)F17 s(1.10%)p82.80(90.97%)d7.21(7.93%) 0.000630128 - 0.853330196
367 RY*(4)F17 s(3.69%)p19.58(72.34%)d6.49(23.97%) 0.000242264 - 1.695213855
368 RY*(5)F17 s(1.10%)p42.20(46.52%)d47.52(52.38%) 0.000105096 - 2.641538898
369 RY*(6)F17 s(1.63%)p12.35(20.11%)d48.07(78.26%) 0.000114821 - 2.096361409
370 RY*(7)F17 s(28.68%)p0.73(21.02%)d1.75(50.30%) 0.000082923 - 2.433931238
371 RY*(8)F17 s(49.94%)p0.47(23.30%)d0.54(26.77%) 0.000040029 - 1.539740489
372 RY*(9)F17 s(4.52%)p17.21(77.86%)d3.89(17.61%) 0.000043162 - 1.956152543
373 RY*(10)F17 s(2.53%)p3.61(9.12%)d34.96(88.35%) 0.000017124 - 3.024447421
374 RY*(11)F17 s(37.94%)p0.79(30.07%)d0.84(31.98%) 0.000011798 - 2.202241998
375 RY*(12)F17 s(31.38%)p1.05(32.87%)d1.14(35.75%) 0.000019016 - 2.251854511
376 RY*(13)F17 s(2.23%)p42.36(94.38%)d1.52(3.39%) 0.000000600 - 6.098652230
377 RY*(14)F17 s(0.11%)p7.63(0.81%)d99.99(99.08%) 0.000001098 - 8.372942025
378 RY*(15)F17 s(99.91%)p0.00(0.07%)d0.00(0.02%) 0.000000023 - 66.559807222
379 RY*(16)F17 s(0.41%)p7.80(3.19%)d99.99(96.40%) 0.000001654 - 8.816813963
380 RY*(17)F17 s(0.26%)p99.99(98.54%)d4.50(1.19%) 0.000000642 - 6.241236624
381 RY*(18)F17 s(3.53%)p0.20(0.71%)d27.15(95.77%) 0.000000325 - 8.964839002
382 RY*(19)F17 s(1.13%)p19.82(22.29%)d68.07(76.58%) 0.000007691 - 2.158927285
383 RY*(20)F17 s(3.04%)p0.69(2.09%)d31.20(94.86%) 0.000000750 - 8.612891966
384 RY*(21)F17 s(1.21%)p75.64(91.17%)d6.33(7.63%) 0.000001024 - 6.017200595
385 RY*(22)F17 s(0.59%)p10.48(6.19%)d99.99(93.22%) 0.000002248 - 8.183086595
386 RY*(1)F18 s(9.59%)p9.02(86.49%)d0.41(3.92%) 0.001315744 - 0.811228871
387 RY*(2)F18 s(15.52%)p4.52(70.21%)d0.92(14.28%) 0.000750504 - 1.277844136
388 RY*(3)F18 s(1.11%)p82.21(90.96%)d7.17(7.94%) 0.000630219 - 0.853892784
389 RY*(4)F18 s(3.69%)p19.61(72.33%)d6.50(23.98%) 0.000242160 - 1.695246536
390 RY*(5)F18 s(1.10%)p42.36(46.47%)d47.79(52.43%) 0.000105078 - 2.642285131
391 RY*(6)F18 s(1.64%)p12.31(20.14%)d47.80(78.22%) 0.000114866 - 2.095665046
392 RY*(7)F18 s(28.68%)p0.73(21.02%)d1.75(50.30%) 0.000082890 - 2.433926940
393 RY*(8)F18 s(49.85%)p0.47(23.35%)d0.54(26.80%) 0.000040050 - 1.539720126
394 RY*(9)F18 s(4.54%)p17.14(77.87%)d3.87(17.58%) 0.000043153 - 1.955712711
395 RY*(10)F18 s(2.51%)p3.64(9.14%)d35.22(88.35%) 0.000017136 - 3.024245331
396 RY*(11)F18 s(37.90%)p0.79(30.06%)d0.85(32.04%) 0.000011810 - 2.202789998
397 RY*(12)F18 s(31.47%)p1.04(32.83%)d1.13(35.71%) 0.000019017 - 2.251470870
398 RY*(13)F18 s(2.23%)p42.29(94.39%)d1.51(3.38%) 0.000000600 - 6.098704248
399 RY*(14)F18 s(0.11%)p7.65(0.81%)d99.99(99.08%) 0.000001097 - 8.372910304
400 RY*(15)F18 s(99.91%)p0.00(0.07%)d0.00(0.02%) 0.000000023 - 66.559792422
401 RY*(16)F18 s(0.41%)p7.82(3.20%)d99.99(96.39%) 0.000001660 - 8.815375894
402 RY*(17)F18 s(0.26%)p99.99(98.55%)d4.50(1.19%) 0.000000643 - 6.241314971
403 RY*(18)F18 s(3.54%)p0.20(0.71%)d27.06(95.75%) 0.000000325 - 8.964477372
404 RY*(19)F18 s(1.13%)p19.65(22.29%)d67.51(76.58%) 0.000007694 - 2.159049559
405 RY*(20)F18 s(3.04%)p0.69(2.09%)d31.24(94.87%) 0.000000750 - 8.612853940
406 RY*(21)F18 s(1.21%)p75.11(91.16%)d6.29(7.63%) 0.000001024 - 6.017068811
407 RY*(22)F18 s(0.59%)p10.57(6.18%)d99.99(93.23%) 0.000002249 - 8.184534038
408 RY*(1)F19 s(57.26%)p0.73(42.02%)d0.01(0.72%) 0.001997899 - 0.690761673
409 RY*(2)F19 s(34.94%)p1.69(59.11%)d0.17(5.95%) 0.000964739 - 1.100496060
410 RY*(3)F19 s(0.00%)p1.00(95.55%)d0.05(4.45%) 0.000655023 - 0.590124355
411 RY*(4)F19 s(37.15%)p1.20(44.72%)d0.49(18.12%) 0.000473039 - 2.726548473
412 RY*(5)F19 s(8.05%)p10.36(83.45%)d1.05(8.49%) 0.000209166 - 1.057831825
413 RY*(6)F19 s(0.00%)p1.00(14.21%)d6.04(85.79%) 0.000116032 - 2.144051971
414 RY*(7)F19 s(7.15%)p0.36(2.54%)d12.62(90.30%) 0.000083564 - 2.737074833
415 RY*(8)F19 s(5.00%)p13.92(69.62%)d5.08(25.38%) 0.000055672 - 2.396046722
416 RY*(9)F19 s(0.00%)p1.00(36.22%)d1.76(63.78%) 0.000061815 - 2.362477554
417 RY*(10)F19 s(35.57%)p0.11(3.76%)d1.71(60.67%) 0.000024699 - 2.371919887
418 RY*(11)F19 s(9.82%)p7.39(72.59%)d1.79(17.59%) 0.000015034 - 1.905581914
419 RY*(12)F19 s(0.00%)p1.00(96.01%)d0.04(3.99%) 0.000000663 - 5.956017044
420 RY*(13)F19 s(1.57%)p60.99(95.94%)d1.58(2.49%) 0.000001119 - 6.078823819
421 RY*(14)F19 s(0.71%)p1.81(1.28%)d99.99(98.02%) 0.000000366 - 9.055957979
422 RY*(15)F19 s(1.43%)p66.26(94.61%)d2.77(3.96%) 0.000000439 - 6.031567653
423 RY*(16)F19 s(0.00%)p1.00(0.92%)d99.99(99.08%) 0.000001440 - 9.027116246
424 RY*(17)F19 s(99.97%)p0.00(0.02%)d0.00(0.01%) 0.000000021 - 66.425819578
425 RY*(18)F19 s(0.00%)p1.00(3.06%)d31.64(96.94%) 0.000000846 - 8.463970949
426 RY*(19)F19 s(0.00%)p1.00(54.13%)d0.85(45.87%) 0.000003511 - 2.196264915
427 RY*(20)F19 s(0.32%)p52.53(16.69%)d99.99(82.99%) 0.000000657 - 7.666765688
428 RY*(21)F19 s(0.84%)p16.21(13.61%)d99.99(85.55%) 0.000002550 - 2.533024758
429 RY*(22)F19 s(0.19%)p1.49(0.28%)d99.99(99.54%) 0.000000132 - 9.011878880

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 274, 275 1.983021213 - -0.715051100
2 BD(1)C1-F17 276, 277 1.994870358 - -1.060636497
3 BD(1)C1-F18 278, 279 1.994870475 - -1.060702969
4 BD(1)C1-F19 280, 281 1.995696593 - -1.070416020
5 BD(1)C2-N3 282, 283 1.989766344 - -0.895927252
6 BD(1)C2-O16 284, 285 1.992992281 - -1.149899510
7 BD(2)C2-O16 286, 287 1.980205697 - -0.442046811
8 BD(1)N3-C4 288, 289 1.983444354 - -0.861250033
9 BD(1)N3-N11 290, 291 1.986864684 - -0.852677419
10 BD(1)C4-C5 292, 293 1.972403147 - -0.748549030
11 BD(1)C4-C9 294, 295 1.963017665 - -0.723985753
12 BD(2)C4-C9 296, 297 1.601523869 - -0.296552337
13 BD(1)C5-C6 298, 299 1.975164223 - -0.733851992
14 BD(2)C5-C6 300, 301 1.686872836 - -0.286128338
15 BD(1)C5-H15 302, 303 1.978277663 - -0.551170431
16 BD(1)C6-C7 304, 305 1.979726353 - -0.723756929
17 BD(1)C6-H14 306, 307 1.978195292 - -0.544144675
18 BD(1)C7-C8 308, 309 1.976798725 - -0.734741126
19 BD(2)C7-C8 310, 311 1.694408282 - -0.285653186
20 BD(1)C7-H13 312, 313 1.979024014 - -0.543618190
21 BD(1)C8-C9 314, 315 1.976143290 - -0.740832071
22 BD(1)C8-H12 316, 317 1.977955338 - -0.551037481
23 BD(1)C9-N10 318, 319 1.982549306 - -0.820468961
24 BD(1)N10-N11 320, 321 1.986482295 - -0.993420044
25 BD(2)N10-N11 322, 323 1.926112779 - -0.403070482
26 CR(1)C1 324 1.999500401 - -10.378064826
27 CR(1)C2 325 1.999300856 - -10.232969429
28 CR(1)N3 326 1.999160796 - -14.278808386
29 CR(1)C4 327 1.998890069 - -10.110883393
30 CR(1)C5 328 1.999045939 - -10.067717571
31 CR(1)C6 329 1.999185570 - -10.069162926
32 CR(1)C7 330 1.999178809 - -10.065130304
33 CR(1)C8 331 1.999042170 - -10.065905307
34 CR(1)C9 332 1.998883536 - -10.095525413
35 CR(1)N10 333 1.999453505 - -14.207263190
36 CR(1)N11 334 1.999573149 - -14.258903674
37 CR(1)O16 335 1.999740527 - -18.900221205
38 CR(1)F17 336 1.999912499 - -24.476433685
39 CR(1)F18 337 1.999912487 - -24.476445049
40 CR(1)F19 338 1.999910094 - -24.472133230
41 LP(1)N3 339 1.554378148 - -0.321562170
42 LP(1)N10 340 1.921160184 - -0.431894065
43 LP(1)N11 341 1.956096076 - -0.496847453
44 LP(1)O16 342 1.982413071 - -0.751515108
45 LP(2)O16 343 1.851640582 - -0.318270678
46 LP(1)F17 344 1.991094256 - -1.114967668
47 LP(2)F17 345 1.946597489 - -0.465397958
48 LP(3)F17 346 1.936394003 - -0.463071555
49 LP(1)F18 347 1.991093336 - -1.114972108
50 LP(2)F18 348 1.946594348 - -0.465422302
51 LP(3)F18 349 1.936387893 - -0.463095579
52 LP(1)F19 350 1.991367234 - -1.107877600
53 LP(2)F19 351 1.945951849 - -0.462022628
54 LP(3)F19 352 1.935688729 - -0.462331822
55 RY*(1)C1 353 0.012497626 - 1.346489327
56 RY*(2)C1 354 0.012430030 - 1.249856203
57 RY*(3)C1 355 0.009241391 - 1.188855324
58 RY*(4)C1 356 0.003881468 - 1.397660441
59 RY*(5)C1 357 0.003782584 - 2.013502463
60 RY*(6)C1 358 0.003768501 - 2.254185414
61 RY*(7)C1 359 0.002090348 - 2.410651320
62 RY*(8)C1 360 0.001760546 - 2.837832173
63 RY*(9)C1 361 0.000485393 - 1.676077019
64 RY*(10)C1 362 0.000138075 - 1.087685717
65 RY*(11)C1 363 0.000064236 - 4.128306699
66 RY*(12)C1 364 0.000039701 - 1.112413943
67 RY*(13)C1 365 0.000026017 - 2.224469043
68 RY*(14)C1 366 0.000028025 - 2.127955182
69 RY*(15)C1 367 0.000013504 - 1.170149438
70 RY*(16)C1 368 0.000001274 - 3.098160419
71 RY*(17)C1 369 0.000003356 - 1.552533187
72 RY*(18)C1 370 0.000003533 - 2.430418613
73 RY*(19)C1 371 0.000003694 - 19.471169513
74 RY*(20)C1 372 0.000002599 - 3.196305130
75 RY*(21)C1 373 0.000003739 - 2.981419607
76 RY*(22)C1 374 0.000005819 - 3.080978718
77 RY*(1)C2 375 0.014693416 - 1.167068221
78 RY*(2)C2 376 0.005029660 - 1.705999552
79 RY*(3)C2 377 0.002693044 - 1.475524022
80 RY*(4)C2 378 0.002482546 - 1.917102437
81 RY*(5)C2 379 0.002298932 - 1.060292544
82 RY*(6)C2 380 0.001501712 - 1.613840180
83 RY*(7)C2 381 0.000867449 - 1.772044274
84 RY*(8)C2 382 0.000596049 - 1.435073626
85 RY*(9)C2 383 0.000460329 - 1.093548057
86 RY*(10)C2 384 0.000349490 - 3.170734155
87 RY*(11)C2 385 0.000210151 - 3.147299535
88 RY*(12)C2 386 0.000193933 - 2.020310014
89 RY*(13)C2 387 0.000113961 - 1.509072906
90 RY*(14)C2 388 0.000072485 - 2.663173215
91 RY*(15)C2 389 0.000055629 - 1.460817202
92 RY*(16)C2 390 0.000030082 - 1.199570372
93 RY*(17)C2 391 0.000027393 - 6.739300021
94 RY*(18)C2 392 0.000006709 - 14.125229841
95 RY*(19)C2 393 0.000013795 - 3.204498004
96 RY*(20)C2 394 0.000012332 - 2.591416774
97 RY*(21)C2 395 0.000000698 - 2.973256343
98 RY*(22)C2 396 0.000008784 - 3.254631282
99 RY*(1)N3 397 0.008201428 - 0.927584759
100 RY*(2)N3 398 0.002356446 - 1.261359259
101 RY*(3)N3 399 0.002012679 - 0.909048028
102 RY*(4)N3 400 0.001904574 - 1.607885824
103 RY*(5)N3 401 0.001718790 - 1.298824736
104 RY*(6)N3 402 0.001102389 - 1.777146227
105 RY*(7)N3 403 0.001033012 - 1.385950524
106 RY*(8)N3 404 0.000770124 - 1.627178534
107 RY*(9)N3 405 0.000471613 - 0.658839135
108 RY*(10)N3 406 0.000364097 - 2.512974630
109 RY*(11)N3 407 0.000304063 - 1.932896837
110 RY*(12)N3 408 0.000217810 - 2.678959826
111 RY*(13)N3 409 0.000078062 - 3.212025899
112 RY*(14)N3 410 0.000043466 - 3.813463969
113 RY*(15)N3 411 0.000051364 - 3.251548495
114 RY*(16)N3 412 0.000047332 - 4.130195921
115 RY*(17)N3 413 0.000035125 - 4.294359308
116 RY*(18)N3 414 0.000010833 - 4.530757745
117 RY*(19)N3 415 0.000000811 - 35.072311648
118 RY*(20)N3 416 0.000000208 - 3.873712492
119 RY*(21)N3 417 0.000008664 - 3.472010843
120 RY*(22)N3 418 0.000003258 - 4.936467381
121 RY*(1)C4 419 0.005981793 - 1.290792966
122 RY*(2)C4 420 0.003938126 - 1.727914592
123 RY*(3)C4 421 0.001482707 - 1.623074868
124 RY*(4)C4 422 0.001220763 - 1.629042497
125 RY*(5)C4 423 0.000743307 - 2.068061171
126 RY*(6)C4 424 0.000614482 - 1.945176771
127 RY*(7)C4 425 0.000541789 - 3.010924764
128 RY*(8)C4 426 0.000434874 - 1.323070226
129 RY*(9)C4 427 0.000249444 - 2.424692900
130 RY*(10)C4 428 0.000176930 - 2.792037375
131 RY*(11)C4 429 0.000138587 - 2.132828349
132 RY*(12)C4 430 0.000118594 - 2.772246419
133 RY*(13)C4 431 0.000109084 - 3.872584888
134 RY*(14)C4 432 0.000059173 - 2.225072659
135 RY*(15)C4 433 0.000051179 - 3.643921525
136 RY*(16)C4 434 0.000046293 - 0.656555886
137 RY*(17)C4 435 0.000030986 - 1.672639890
138 RY*(18)C4 436 0.000020879 - 2.392259699
139 RY*(19)C4 437 0.000016316 - 1.560879528
140 RY*(20)C4 438 0.000007604 - 17.857974516
141 RY*(21)C4 439 0.000001414 - 2.766048240
142 RY*(22)C4 440 0.000003309 - 3.343714428
143 RY*(1)C5 441 0.005184510 - 1.366700552
144 RY*(2)C5 442 0.003088770 - 1.313953530
145 RY*(3)C5 443 0.001011055 - 1.847460633
146 RY*(4)C5 444 0.000836940 - 0.431906138
147 RY*(5)C5 445 0.000411341 - 2.177734840
148 RY*(6)C5 446 0.000363016 - 2.558938206
149 RY*(7)C5 447 0.000313434 - 1.803503326
150 RY*(8)C5 448 0.000155128 - 1.560938031
151 RY*(9)C5 449 0.000117184 - 1.643036255
152 RY*(10)C5 450 0.000092164 - 0.564145608
153 RY*(11)C5 451 0.000076581 - 2.787465307
154 RY*(12)C5 452 0.000047862 - 1.612405403
155 RY*(13)C5 453 0.000027534 - 3.154618025
156 RY*(14)C5 454 0.000033316 - 2.841742256
157 RY*(15)C5 455 0.000016017 - 2.984296234
158 RY*(16)C5 456 0.000008386 - 1.561389679
159 RY*(17)C5 457 0.000005791 - 1.639793081
160 RY*(18)C5 458 0.000004597 - 2.829234070
161 RY*(19)C5 459 0.000003376 - 18.693789182
162 RY*(20)C5 460 0.000001668 - 2.776313655
163 RY*(21)C5 461 0.000008647 - 2.879504476
164 RY*(22)C5 462 0.000000985 - 3.424261452
165 RY*(1)C6 463 0.006085081 - 1.225525918
166 RY*(2)C6 464 0.002140608 - 1.253413836
167 RY*(3)C6 465 0.000696184 - 0.524926157
168 RY*(4)C6 466 0.000682173 - 1.421763926
169 RY*(5)C6 467 0.000618580 - 2.061711348
170 RY*(6)C6 468 0.000404027 - 2.749292579
171 RY*(7)C6 469 0.000184783 - 2.340736626
172 RY*(8)C6 470 0.000134474 - 1.799570294
173 RY*(9)C6 471 0.000058782 - 2.493188495
174 RY*(10)C6 472 0.000055940 - 1.593739997
175 RY*(11)C6 473 0.000035286 - 2.806250741
176 RY*(12)C6 474 0.000020806 - 3.771743541
177 RY*(13)C6 475 0.000018021 - 1.302733456
178 RY*(14)C6 476 0.000001513 - 18.568329429
179 RY*(15)C6 477 0.000006901 - 2.679279879
180 RY*(16)C6 478 0.000005698 - 0.341095202
181 RY*(17)C6 479 0.000000260 - 1.716063608
182 RY*(18)C6 480 0.000000304 - 2.780035681
183 RY*(19)C6 481 0.000006406 - 1.827231556
184 RY*(20)C6 482 0.000001289 - 2.771070619
185 RY*(21)C6 483 0.000006046 - 2.396184736
186 RY*(22)C6 484 0.000000901 - 3.456218032
187 RY*(1)C7 485 0.006192731 - 1.249231049
188 RY*(2)C7 486 0.002260803 - 1.285304447
189 RY*(3)C7 487 0.000807994 - 0.517671566
190 RY*(4)C7 488 0.000682574 - 1.443424636
191 RY*(5)C7 489 0.000638261 - 1.987778323
192 RY*(6)C7 490 0.000339887 - 2.835680115
193 RY*(7)C7 491 0.000231270 - 2.020951717
194 RY*(8)C7 492 0.000118566 - 1.434375079
195 RY*(9)C7 493 0.000062324 - 2.484445817
196 RY*(10)C7 494 0.000049561 - 3.060224124
197 RY*(11)C7 495 0.000036546 - 2.376107839
198 RY*(12)C7 496 0.000011892 - 1.182014613
199 RY*(13)C7 497 0.000009340 - 2.909029779
200 RY*(14)C7 498 0.000008724 - 2.332294931
201 RY*(15)C7 499 0.000001835 - 18.516907687
202 RY*(16)C7 500 0.000002720 - 3.024459036
203 RY*(17)C7 501 0.000008807 - 2.120030533
204 RY*(18)C7 502 0.000003664 - 1.471038952
205 RY*(19)C7 503 0.000000071 - 2.780293383
206 RY*(20)C7 504 0.000007273 - 2.934904377
207 RY*(21)C7 505 0.000003158 - 0.371159864
208 RY*(22)C7 506 0.000001146 - 3.482458995
209 RY*(1)C8 507 0.005772288 - 1.375248202
210 RY*(2)C8 508 0.002517175 - 1.043593093
211 RY*(3)C8 509 0.000741233 - 2.321048604
212 RY*(4)C8 510 0.000728930 - 0.432871582
213 RY*(5)C8 511 0.000419974 - 2.504983918
214 RY*(6)C8 512 0.000415435 - 1.267763025
215 RY*(7)C8 513 0.000224231 - 2.346493902
216 RY*(8)C8 514 0.000156458 - 1.984822022
217 RY*(9)C8 515 0.000097718 - 2.772180762
218 RY*(10)C8 516 0.000075479 - 0.973308716
219 RY*(11)C8 517 0.000053284 - 1.343036566
220 RY*(12)C8 518 0.000037644 - 3.499166005
221 RY*(13)C8 519 0.000026242 - 1.256999391
222 RY*(14)C8 520 0.000012986 - 2.273033337
223 RY*(15)C8 521 0.000002721 - 18.197039253
224 RY*(16)C8 522 0.000007837 - 2.313201199
225 RY*(17)C8 523 0.000005702 - 0.400555383
226 RY*(18)C8 524 0.000005187 - 2.833334818
227 RY*(19)C8 525 0.000011159 - 3.790693229
228 RY*(20)C8 526 0.000000129 - 2.819044445
229 RY*(21)C8 527 0.000008595 - 2.837320897
230 RY*(22)C8 528 0.000001394 - 3.525369135
231 RY*(1)C9 529 0.007156514 - 1.367665679
232 RY*(2)C9 530 0.005182944 - 1.448647601
233 RY*(3)C9 531 0.002360559 - 1.593491056
234 RY*(4)C9 532 0.000940631 - 1.825315599
235 RY*(5)C9 533 0.000841326 - 1.577294843
236 RY*(6)C9 534 0.000643714 - 2.783230320
237 RY*(7)C9 535 0.000570318 - 1.754435804
238 RY*(8)C9 536 0.000304666 - 1.453879252
239 RY*(9)C9 537 0.000229130 - 2.325186586
240 RY*(10)C9 538 0.000122036 - 2.195949354
241 RY*(11)C9 539 0.000102641 - 2.735657800
242 RY*(12)C9 540 0.000063962 - 2.566347371
243 RY*(13)C9 541 0.000071901 - 2.746806556
244 RY*(14)C9 542 0.000039489 - 2.052990930
245 RY*(15)C9 543 0.000036546 - 1.592984496
246 RY*(16)C9 544 0.000033410 - 3.123292050
247 RY*(17)C9 545 0.000030665 - 3.778627488
248 RY*(18)C9 546 0.000025977 - 1.060682244
249 RY*(19)C9 547 0.000000592 - 2.693909345
250 RY*(20)C9 548 0.000003447 - 17.515447438
251 RY*(21)C9 549 0.000002695 - 1.689600526
252 RY*(22)C9 550 0.000005879 - 3.513783801
253 RY*(1)N10 551 0.005275286 - 0.896727005
254 RY*(2)N10 552 0.002216896 - 0.803350730
255 RY*(3)N10 553 0.000669734 - 1.566393830
256 RY*(4)N10 554 0.000645703 - 1.907747673
257 RY*(5)N10 555 0.000580361 - 1.135596532
258 RY*(6)N10 556 0.000220094 - 2.348680636
259 RY*(7)N10 557 0.000194774 - 1.507959772
260 RY*(8)N10 558 0.000125593 - 2.025737587
261 RY*(9)N10 559 0.000121456 - 1.489973440
262 RY*(10)N10 560 0.000069767 - 1.647519405
263 RY*(11)N10 561 0.000033676 - 3.793687273
264 RY*(12)N10 562 0.000039276 - 1.872953777
265 RY*(13)N10 563 0.000027603 - 1.224933506
266 RY*(14)N10 564 0.000021807 - 0.808507882
267 RY*(15)N10 565 0.000006351 - 4.318760731
268 RY*(16)N10 566 0.000003999 - 3.864889209
269 RY*(17)N10 567 0.000001804 - 3.833548003
270 RY*(18)N10 568 0.000000283 - 4.753113819
271 RY*(19)N10 569 0.000000157 - 34.976559615
272 RY*(20)N10 570 0.000006243 - 4.547238189
273 RY*(21)N10 571 0.000008235 - 4.068623827
274 RY*(22)N10 572 0.000001095 - 4.852888576
275 RY*(1)N11 573 0.005318314 - 1.034302115
276 RY*(2)N11 574 0.002254329 - 0.918189943
277 RY*(3)N11 575 0.001660616 - 0.656479309
278 RY*(4)N11 576 0.000970862 - 1.876466200
279 RY*(5)N11 577 0.000738298 - 1.638214437
280 RY*(6)N11 578 0.000485208 - 1.851548614
281 RY*(7)N11 579 0.000247437 - 1.348280693
282 RY*(8)N11 580 0.000134890 - 1.767110769
283 RY*(9)N11 581 0.000109269 - 0.779149052
284 RY*(10)N11 582 0.000081979 - 1.668127170
285 RY*(11)N11 583 0.000058407 - 1.445099451
286 RY*(12)N11 584 0.000057642 - 2.746256564
287 RY*(13)N11 585 0.000058305 - 2.498717924
288 RY*(14)N11 586 0.000031840 - 3.337576707
289 RY*(15)N11 587 0.000016378 - 4.697425126
290 RY*(16)N11 588 0.000003114 - 4.485792402
291 RY*(17)N11 589 0.000004556 - 4.274022884
292 RY*(18)N11 590 0.000005213 - 4.297156622
293 RY*(19)N11 591 0.000000275 - 33.917591526
294 RY*(20)N11 592 0.000009930 - 3.958599686
295 RY*(21)N11 593 0.000003121 - 3.796601213
296 RY*(22)N11 594 0.000000517 - 4.827677924
297 RY*(1)H12 595 0.000872959 - 1.274163143
298 RY*(2)H12 596 0.000196440 - 1.941874011
299 RY*(3)H12 597 0.000180218 - 1.968857413
300 RY*(4)H12 598 0.000041521 - 2.626050580
301 RY*(5)H12 599 0.000038448 - 2.570259203
302 RY*(1)H13 600 0.000473973 - 1.151398959
303 RY*(2)H13 601 0.000206088 - 1.890134909
304 RY*(3)H13 602 0.000165097 - 2.124039843
305 RY*(4)H13 603 0.000047021 - 2.542229935
306 RY*(5)H13 604 0.000030331 - 2.611102391
307 RY*(1)H14 605 0.000420823 - 1.202839467
308 RY*(2)H14 606 0.000199109 - 1.884548387
309 RY*(3)H14 607 0.000158356 - 2.135235820
310 RY*(4)H14 608 0.000035630 - 2.578619864
311 RY*(5)H14 609 0.000042503 - 2.574920528
312 RY*(1)H15 610 0.000969338 - 1.362505567
313 RY*(2)H15 611 0.000208131 - 1.959008887
314 RY*(3)H15 612 0.000187925 - 1.871906860
315 RY*(4)H15 613 0.000042494 - 2.642955570
316 RY*(5)H15 614 0.000045070 - 2.609943002
317 RY*(1)O16 615 0.003360817 - 1.284040549
318 RY*(2)O16 616 0.001193308 - 0.499771557
319 RY*(3)O16 617 0.001012268 - 1.718789554
320 RY*(4)O16 618 0.000303977 - 1.272296094
321 RY*(5)O16 619 0.000256780 - 1.130866064
322 RY*(6)O16 620 0.000115409 - 1.646276860
323 RY*(7)O16 621 0.000093947 - 1.510849416
324 RY*(8)O16 622 0.000082528 - 1.423020808
325 RY*(9)O16 623 0.000092351 - 1.914937337
326 RY*(10)O16 624 0.000049872 - 2.859987751
327 RY*(11)O16 625 0.000034406 - 2.121595933
328 RY*(12)O16 626 0.000021786 - 2.386586964
329 RY*(13)O16 627 0.000006351 - 4.342330356
330 RY*(14)O16 628 0.000001220 - 6.001718572
331 RY*(15)O16 629 0.000010843 - 1.535228319
332 RY*(16)O16 630 0.000000414 - 6.619708266
333 RY*(17)O16 631 0.000000071 - 49.398749819
334 RY*(18)O16 632 0.000004357 - 6.185386465
335 RY*(19)O16 633 0.000007558 - 4.685061448
336 RY*(20)O16 634 0.000001933 - 6.862631114
337 RY*(21)O16 635 0.000003462 - 4.898657939
338 RY*(22)O16 636 0.000002091 - 6.712392746
339 RY*(1)F17 637 0.001315729 - 0.811040559
340 RY*(2)F17 638 0.000750229 - 1.278417986
341 RY*(3)F17 639 0.000630128 - 0.853330196
342 RY*(4)F17 640 0.000242264 - 1.695213855
343 RY*(5)F17 641 0.000105096 - 2.641538898
344 RY*(6)F17 642 0.000114821 - 2.096361409
345 RY*(7)F17 643 0.000082923 - 2.433931238
346 RY*(8)F17 644 0.000040029 - 1.539740489
347 RY*(9)F17 645 0.000043162 - 1.956152543
348 RY*(10)F17 646 0.000017124 - 3.024447421
349 RY*(11)F17 647 0.000011798 - 2.202241998
350 RY*(12)F17 648 0.000019016 - 2.251854511
351 RY*(13)F17 649 0.000000600 - 6.098652230
352 RY*(14)F17 650 0.000001098 - 8.372942025
353 RY*(15)F17 651 0.000000023 - 66.559807222
354 RY*(16)F17 652 0.000001654 - 8.816813963
355 RY*(17)F17 653 0.000000642 - 6.241236624
356 RY*(18)F17 654 0.000000325 - 8.964839002
357 RY*(19)F17 655 0.000007691 - 2.158927285
358 RY*(20)F17 656 0.000000750 - 8.612891966
359 RY*(21)F17 657 0.000001024 - 6.017200595
360 RY*(22)F17 658 0.000002248 - 8.183086595
361 RY*(1)F18 659 0.001315744 - 0.811228871
362 RY*(2)F18 660 0.000750504 - 1.277844136
363 RY*(3)F18 661 0.000630219 - 0.853892784
364 RY*(4)F18 662 0.000242160 - 1.695246536
365 RY*(5)F18 663 0.000105078 - 2.642285131
366 RY*(6)F18 664 0.000114866 - 2.095665046
367 RY*(7)F18 665 0.000082890 - 2.433926940
368 RY*(8)F18 666 0.000040050 - 1.539720126
369 RY*(9)F18 667 0.000043153 - 1.955712711
370 RY*(10)F18 668 0.000017136 - 3.024245331
371 RY*(11)F18 669 0.000011810 - 2.202789998
372 RY*(12)F18 670 0.000019017 - 2.251470870
373 RY*(13)F18 671 0.000000600 - 6.098704248
374 RY*(14)F18 672 0.000001097 - 8.372910304
375 RY*(15)F18 673 0.000000023 - 66.559792422
376 RY*(16)F18 674 0.000001660 - 8.815375894
377 RY*(17)F18 675 0.000000643 - 6.241314971
378 RY*(18)F18 676 0.000000325 - 8.964477372
379 RY*(19)F18 677 0.000007694 - 2.159049559
380 RY*(20)F18 678 0.000000750 - 8.612853940
381 RY*(21)F18 679 0.000001024 - 6.017068811
382 RY*(22)F18 680 0.000002249 - 8.184534038
383 RY*(1)F19 681 0.001997899 - 0.690761673
384 RY*(2)F19 682 0.000964739 - 1.100496060
385 RY*(3)F19 683 0.000655023 - 0.590124355
386 RY*(4)F19 684 0.000473039 - 2.726548473
387 RY*(5)F19 685 0.000209166 - 1.057831825
388 RY*(6)F19 686 0.000116032 - 2.144051971
389 RY*(7)F19 687 0.000083564 - 2.737074833
390 RY*(8)F19 688 0.000055672 - 2.396046722
391 RY*(9)F19 689 0.000061815 - 2.362477554
392 RY*(10)F19 690 0.000024699 - 2.371919887
393 RY*(11)F19 691 0.000015034 - 1.905581914
394 RY*(12)F19 692 0.000000663 - 5.956017044
395 RY*(13)F19 693 0.000001119 - 6.078823819
396 RY*(14)F19 694 0.000000366 - 9.055957979
397 RY*(15)F19 695 0.000000439 - 6.031567653
398 RY*(16)F19 696 0.000001440 - 9.027116246
399 RY*(17)F19 697 0.000000021 - 66.425819578
400 RY*(18)F19 698 0.000000846 - 8.463970949
401 RY*(19)F19 699 0.000003511 - 2.196264915
402 RY*(20)F19 700 0.000000657 - 7.666765688
403 RY*(21)F19 701 0.000002550 - 2.533024758
404 RY*(22)F19 702 0.000000132 - 9.011878880
405 BD*(1)C1-C2 0.122587359 - 0.231452519
406 BD*(1)C1-F17 0.092544769 - 0.199675172
407 BD*(1)C1-F18 0.092538198 - 0.199701984
408 BD*(1)C1-F19 0.084106385 - 0.210734790
409 BD*(1)C2-N3 0.086358338 - 0.356527701
410 BD*(1)C2-O16 0.008059296 - 0.565930645
411 BD*(2)C2-O16 0.205192074 - -0.048111277
412 BD*(1)N3-C4 0.044442841 - 0.382544081
413 BD*(1)N3-N11 0.071203840 - 0.249080468
414 BD*(1)C4-C5 0.020816268 - 0.523451045
415 BD*(1)C4-C9 0.036828051 - 0.517795089
416 BD*(2)C4-C9 0.456061862 - -0.014108428
417 BD*(1)C5-C6 0.014751870 - 0.545129213
418 BD*(2)C5-C6 0.289103958 - -0.000923020
419 BD*(1)C5-H15 0.013729723 - 0.414325518
420 BD*(1)C6-C7 0.015527704 - 0.521740311
421 BD*(1)C6-H14 0.012587500 - 0.409579590
422 BD*(1)C7-C8 0.013073512 - 0.549842406
423 BD*(2)C7-C8 0.277285632 - 0.001458724
424 BD*(1)C7-H13 0.013021251 - 0.409706757
425 BD*(1)C8-C9 0.020585224 - 0.530245514
426 BD*(1)C8-H12 0.013511125 - 0.403517474
427 BD*(1)C9-N10 0.035083232 - 0.409019260
428 BD*(1)N10-N11 0.006700261 - 0.498787924
429 BD*(2)N10-N11 0.311925445 - -0.068291658

Quote

QED = W**5 (WHICH WAS WHAT WE WANTED)