WebMO Job Summary

385140: C9H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate (water, 100, 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) SCRF=(PCM,Solvent=Water) temperature=373
Method B3LYP
Stoichiometry C9H9ClO3(2-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1034.73682311 Hartree
Dipole Moment 20.7684 Debye
Server class (386723)
CPU time 1025.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.3013826 0.04340945095
b 0.2929746 0.00977258074
c 0.2619412 0.00873741794

Partial Charges

Atom Symbol Charge
1 C -0.530534  
2 C 0.778734  
3 C -0.487471  
4 C -0.008190  
5 C 0.111654  
6 O -0.701472  
7 C -0.037358  
8 C -0.528915  
9 H 0.084188  
10 H 0.079580  
11 H 0.088034  
12 H 0.084457  
13 H 0.122060  
14 H 0.129461  
15 H 0.119458  
16 C -0.161427  
17 H 0.169219  
18 H 0.177179  
19 C 0.433837  
20 O -0.715885  
21 O -0.710351  
22 Cl -0.496258  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.48128
2 - 2 - -19.05559
3 - 2 - -19.05525
4 - 2 - -19.05501
5 - 2 - -10.25169
6 - 2 - -10.21962
7 - 2 - -10.19847
8 - 2 - -10.15731
9 - 2 - -10.1565
10 - 2 - -10.15638
11 - 2 - -10.15623
12 - 2 - -10.14558
13 - 2 - -10.14498
14 - 2 - -9.39511
15 - 2 - -7.15625
16 - 2 - -7.1518
17 - 2 - -7.15175
18 - 2 - -1.01733
19 - 2 - -0.95903
20 - 2 - -0.92919
21 - 2 - -0.83136
22 - 2 - -0.75784
23 - 2 - -0.74015
24 - 2 - -0.72866
25 - 2 - -0.68414
26 - 2 - -0.65423
27 - 2 - -0.59178
28 - 2 - -0.55836
29 - 2 - -0.50509
30 - 2 - -0.47306
31 - 2 - -0.45522
32 - 2 - -0.44533
33 - 2 - -0.43691
34 - 2 - -0.42745
35 - 2 - -0.41172
36 - 2 - -0.4061
37 - 2 - -0.4015
38 - 2 - -0.39072
39 - 2 - -0.37957
40 - 2 - -0.37556
41 - 2 - -0.36299
42 - 2 - -0.33958
43 - 2 - -0.32947
44 - 2 - -0.30855
45 - 2 - -0.28755
46 - 2 - -0.27347
47 - 2 - -0.27177
48 - 2 - -0.24633
49 - 2 - -0.24309
50 - 2 - -0.24125
51 - 2 - -0.22904
52 - 2 - -0.2233
53 - 2 - -0.18132
54 - 0 - -0.04267
55 - 0 - -0.00201
56 - 0 - 0.00809
57 - 0 - 0.01753
58 - 0 - 0.01922
59 - 0 - 0.02656
60 - 0 - 0.03468
61 - 0 - 0.04364
62 - 0 - 0.04696
63 - 0 - 0.04948
64 - 0 - 0.0573
65 - 0 - 0.06154
66 - 0 - 0.06342
67 - 0 - 0.06978
68 - 0 - 0.07278
69 - 0 - 0.08025
70 - 0 - 0.0853
71 - 0 - 0.08911
72 - 0 - 0.09717
73 - 0 - 0.10035
74 - 0 - 0.10354
75 - 0 - 0.11148
76 - 0 - 0.11494
77 - 0 - 0.11917
78 - 0 - 0.12805
79 - 0 - 0.13486
80 - 0 - 0.13896
81 - 0 - 0.14011
82 - 0 - 0.15332
83 - 0 - 0.15546
84 - 0 - 0.16263
85 - 0 - 0.16465
86 - 0 - 0.17219
87 - 0 - 0.17312
88 - 0 - 0.17618
89 - 0 - 0.18612
90 - 0 - 0.19206
91 - 0 - 0.19984
92 - 0 - 0.20198
93 - 0 - 0.20711
94 - 0 - 0.21476
95 - 0 - 0.21747
96 - 0 - 0.22081
97 - 0 - 0.22297
98 - 0 - 0.22933
99 - 0 - 0.23259
100 - 0 - 0.23612
101 - 0 - 0.24277
102 - 0 - 0.24636
103 - 0 - 0.24892
104 - 0 - 0.2612
105 - 0 - 0.26339
106 - 0 - 0.2666
107 - 0 - 0.27681
108 - 0 - 0.27813
109 - 0 - 0.28234
110 - 0 - 0.28424
111 - 0 - 0.29176
112 - 0 - 0.29603
113 - 0 - 0.31013
114 - 0 - 0.31452
115 - 0 - 0.32149
116 - 0 - 0.32549
117 - 0 - 0.33479
118 - 0 - 0.34601
119 - 0 - 0.35224
120 - 0 - 0.35889
121 - 0 - 0.36801
122 - 0 - 0.3736
123 - 0 - 0.3906
124 - 0 - 0.39502
125 - 0 - 0.40435
126 - 0 - 0.4211
127 - 0 - 0.43467
128 - 0 - 0.44737
129 - 0 - 0.44863
130 - 0 - 0.464
131 - 0 - 0.47277
132 - 0 - 0.47707
133 - 0 - 0.48351
134 - 0 - 0.48836
135 - 0 - 0.49118
136 - 0 - 0.50596
137 - 0 - 0.51733
138 - 0 - 0.52856
139 - 0 - 0.53325
140 - 0 - 0.53585
141 - 0 - 0.53958
142 - 0 - 0.54685
143 - 0 - 0.55144
144 - 0 - 0.55799
145 - 0 - 0.56344
146 - 0 - 0.57322
147 - 0 - 0.58109
148 - 0 - 0.59597
149 - 0 - 0.60838
150 - 0 - 0.61109
151 - 0 - 0.62424
152 - 0 - 0.63
153 - 0 - 0.64055
154 - 0 - 0.645
155 - 0 - 0.65359
156 - 0 - 0.65656
157 - 0 - 0.67027
158 - 0 - 0.67867
159 - 0 - 0.68633
160 - 0 - 0.69263
161 - 0 - 0.69757
162 - 0 - 0.70099
163 - 0 - 0.71353
164 - 0 - 0.71952
165 - 0 - 0.72643
166 - 0 - 0.73849
167 - 0 - 0.74611
168 - 0 - 0.74866
169 - 0 - 0.75366
170 - 0 - 0.77045
171 - 0 - 0.7843
172 - 0 - 0.792
173 - 0 - 0.79628
174 - 0 - 0.80376
175 - 0 - 0.81362
176 - 0 - 0.82347
177 - 0 - 0.82874
178 - 0 - 0.83182
179 - 0 - 0.84331
180 - 0 - 0.84977
181 - 0 - 0.86844
182 - 0 - 0.87834
183 - 0 - 0.88499
184 - 0 - 0.88916
185 - 0 - 0.90409
186 - 0 - 0.91016
187 - 0 - 0.9374
188 - 0 - 0.94152
189 - 0 - 0.96317
190 - 0 - 0.99048
191 - 0 - 1.00961
192 - 0 - 1.03255
193 - 0 - 1.03705
194 - 0 - 1.05802
195 - 0 - 1.05947
196 - 0 - 1.08304
197 - 0 - 1.09643
198 - 0 - 1.1038
199 - 0 - 1.12607
200 - 0 - 1.12927
201 - 0 - 1.14481
202 - 0 - 1.1578
203 - 0 - 1.17652
204 - 0 - 1.18082
205 - 0 - 1.1934
206 - 0 - 1.20687
207 - 0 - 1.21514
208 - 0 - 1.21654
209 - 0 - 1.23133
210 - 0 - 1.25251
211 - 0 - 1.26707
212 - 0 - 1.27757
213 - 0 - 1.28364
214 - 0 - 1.29118
215 - 0 - 1.29803
216 - 0 - 1.33173
217 - 0 - 1.33687
218 - 0 - 1.34336
219 - 0 - 1.35031
220 - 0 - 1.36489
221 - 0 - 1.37365
222 - 0 - 1.37833
223 - 0 - 1.39074
224 - 0 - 1.4015
225 - 0 - 1.41391
226 - 0 - 1.41983
227 - 0 - 1.45339
228 - 0 - 1.49875
229 - 0 - 1.53181
230 - 0 - 1.55006
231 - 0 - 1.56896
232 - 0 - 1.58464
233 - 0 - 1.59522
234 - 0 - 1.61772
235 - 0 - 1.65112
236 - 0 - 1.66092
237 - 0 - 1.67134
238 - 0 - 1.695
239 - 0 - 1.7046
240 - 0 - 1.71377
241 - 0 - 1.72482
242 - 0 - 1.76167
243 - 0 - 1.77561
244 - 0 - 1.79457
245 - 0 - 1.81075
246 - 0 - 1.82252
247 - 0 - 1.83279
248 - 0 - 1.84445
249 - 0 - 1.8516
250 - 0 - 1.86473
251 - 0 - 1.88597
252 - 0 - 1.92019
253 - 0 - 1.95352
254 - 0 - 1.96654
255 - 0 - 2.01378
256 - 0 - 2.02328
257 - 0 - 2.06648
258 - 0 - 2.07792
259 - 0 - 2.15841
260 - 0 - 2.19822
261 - 0 - 2.22471
262 - 0 - 2.23062
263 - 0 - 2.25011
264 - 0 - 2.25564
265 - 0 - 2.27867
266 - 0 - 2.28982
267 - 0 - 2.3102
268 - 0 - 2.3223
269 - 0 - 2.35979
270 - 0 - 2.36745
271 - 0 - 2.37318
272 - 0 - 2.38792
273 - 0 - 2.41351
274 - 0 - 2.42387
275 - 0 - 2.42817
276 - 0 - 2.4505
277 - 0 - 2.45766
278 - 0 - 2.49935
279 - 0 - 2.50818
280 - 0 - 2.51941
281 - 0 - 2.53198
282 - 0 - 2.5718
283 - 0 - 2.60728
284 - 0 - 2.62328
285 - 0 - 2.66533
286 - 0 - 2.68155
287 - 0 - 2.6873
288 - 0 - 2.69357
289 - 0 - 2.71581
290 - 0 - 2.72796
291 - 0 - 2.74203
292 - 0 - 2.74527
293 - 0 - 2.76925
294 - 0 - 2.78484
295 - 0 - 2.79191
296 - 0 - 2.80575
297 - 0 - 2.8352
298 - 0 - 2.85345
299 - 0 - 2.90282
300 - 0 - 2.90552
301 - 0 - 2.91364
302 - 0 - 2.95469
303 - 0 - 2.96422
304 - 0 - 2.99371
305 - 0 - 3.03337
306 - 0 - 3.05857
307 - 0 - 3.08381
308 - 0 - 3.08862
309 - 0 - 3.10618
310 - 0 - 3.13079
311 - 0 - 3.14428
312 - 0 - 3.15575
313 - 0 - 3.17852
314 - 0 - 3.2005
315 - 0 - 3.24496
316 - 0 - 3.26468
317 - 0 - 3.2966
318 - 0 - 3.29878
319 - 0 - 3.34228
320 - 0 - 3.34741
321 - 0 - 3.35123
322 - 0 - 3.36566
323 - 0 - 3.37598
324 - 0 - 3.39165
325 - 0 - 3.40176
326 - 0 - 3.41021
327 - 0 - 3.42599
328 - 0 - 3.44532
329 - 0 - 3.46372
330 - 0 - 3.48699
331 - 0 - 3.49401
332 - 0 - 3.49918
333 - 0 - 3.52351
334 - 0 - 3.53574
335 - 0 - 3.55057
336 - 0 - 3.55501
337 - 0 - 3.58937
338 - 0 - 3.59335
339 - 0 - 3.6026
340 - 0 - 3.61633
341 - 0 - 3.63921
342 - 0 - 3.65736
343 - 0 - 3.66883
344 - 0 - 3.68627
345 - 0 - 3.70392
346 - 0 - 3.73607
347 - 0 - 3.75421
348 - 0 - 3.76067
349 - 0 - 3.79513
350 - 0 - 3.79924
351 - 0 - 3.81871
352 - 0 - 3.85843
353 - 0 - 3.87757
354 - 0 - 3.89805
355 - 0 - 3.95798
356 - 0 - 3.96623
357 - 0 - 3.98558
358 - 0 - 4.08165
359 - 0 - 4.10216
360 - 0 - 4.11039
361 - 0 - 4.15064
362 - 0 - 4.16306
363 - 0 - 4.20076
364 - 0 - 4.26439
365 - 0 - 4.32004
366 - 0 - 4.37135
367 - 0 - 4.48387
368 - 0 - 4.55365
369 - 0 - 4.69251
370 - 0 - 4.80314
371 - 0 - 4.86724
372 - 0 - 5.10036
373 - 0 - 5.15064
374 - 0 - 5.20954
375 - 0 - 5.21781
376 - 0 - 5.2445
377 - 0 - 5.29405
378 - 0 - 5.46383
379 - 0 - 5.84809
380 - 0 - 5.99818
381 - 0 - 6.11659
382 - 0 - 6.80602
383 - 0 - 6.87335
384 - 0 - 6.9038
385 - 0 - 6.90739
386 - 0 - 6.98046
387 - 0 - 7.0397
388 - 0 - 7.07613
389 - 0 - 7.12585
390 - 0 - 7.1436
391 - 0 - 7.18217
392 - 0 - 7.27377
393 - 0 - 7.28933
394 - 0 - 7.32859
395 - 0 - 7.37809
396 - 0 - 7.40925
397 - 0 - 9.80167
398 - 0 - 23.68948
399 - 0 - 23.89048
400 - 0 - 23.94927
401 - 0 - 24.0367
402 - 0 - 24.08195
403 - 0 - 24.10428
404 - 0 - 24.13332
405 - 0 - 24.15165
406 - 0 - 24.23406
407 - 0 - 25.91221
408 - 0 - 25.94355
409 - 0 - 26.50747
410 - 0 - 50.02132
411 - 0 - 50.08232
412 - 0 - 50.11059
413 - 0 - 215.79201
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58327  
2 C -0.11098  
3 C -0.20891  
4 C -0.30631  
5 C 0.33101  
6 O -0.77225  
7 C -0.29330  
8 C -0.21155  
9 H 0.19820  
10 H 0.19669  
11 H 0.19795  
12 H 0.19809  
13 H 0.20299  
14 H 0.20143  
15 H 0.20283  
16 C -0.18688  
17 H 0.20283  
18 H 0.20077  
19 C 0.73662  
20 O -0.82306  
21 O -0.82410  
22 Cl -0.54879  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999309757 - -10.012195464
2 C1 Val(2S) 1.074966459 - -0.229073046
3 C1 Ryd(3S) 0.000543216 - 0.898859271
4 C1 Ryd(4S) 0.000049809 - 1.095873496
5 C1 Ryd(5S) 0.000002388 - 22.794708933
6 C1 Val(2p) 1.103183439 - -0.075897330
7 C1 Ryd(4p) 0.001011459 - 0.537300049
8 C1 Ryd(3p) 0.000241441 - 0.309585675
9 C1 Ryd(5p) 0.000093611 - 3.219830201
10 C1 Val(2p) 1.201401278 - -0.082234495
11 C1 Ryd(4p) 0.003288019 - 0.594611096
12 C1 Ryd(3p) 0.000125031 - 0.289164839
13 C1 Ryd(5p) 0.000044481 - 3.300186036
14 C1 Val(2p) 1.192861184 - -0.083462933
15 C1 Ryd(4p) 0.000767143 - 0.549715572
16 C1 Ryd(3p) 0.000097500 - 0.269573075
17 C1 Ryd(5p) 0.000049291 - 3.190976446
18 C1 Ryd(3d) 0.000442394 - 1.783531373
19 C1 Ryd(4d) 0.000081757 - 2.942889347
20 C1 Ryd(3d) 0.001339814 - 1.875147881
21 C1 Ryd(4d) 0.000053196 - 3.017406245
22 C1 Ryd(3d) 0.001119090 - 1.817304921
23 C1 Ryd(4d) 0.000052521 - 2.946033545
24 C1 Ryd(3d) 0.001317562 - 1.926675053
25 C1 Ryd(4d) 0.000056737 - 3.107860158
26 C1 Ryd(3d) 0.000698039 - 1.694133392
27 C1 Ryd(4d) 0.000074796 - 2.808572254
28 C2 Cor(1S) 1.999022343 - -10.010996968
29 C2 Val(2S) 0.882831055 - -0.117176213
30 C2 Ryd(3S) 0.000539736 - 1.078891378
31 C2 Ryd(4S) 0.000171495 - 1.488517278
32 C2 Ryd(5S) 0.000007791 - 21.227835671
33 C2 Val(2p) 1.060287491 - -0.044112949
34 C2 Ryd(4p) 0.005206076 - 1.190109158
35 C2 Ryd(3p) 0.000369160 - 0.716090399
36 C2 Ryd(5p) 0.000102540 - 3.387817342
37 C2 Val(2p) 1.083071165 - -0.036461732
38 C2 Ryd(4p) 0.003665482 - 0.995588912
39 C2 Ryd(3p) 0.000514913 - 0.529092013
40 C2 Ryd(5p) 0.000157596 - 3.641049507
41 C2 Val(2p) 1.066844972 - -0.075653860
42 C2 Ryd(4p) 0.002745289 - 0.676702619
43 C2 Ryd(3p) 0.000458096 - 0.478294979
44 C2 Ryd(5p) 0.000081479 - 2.889220938
45 C2 Ryd(3d) 0.000563313 - 1.817280803
46 C2 Ryd(4d) 0.000764265 - 3.717885457
47 C2 Ryd(3d) 0.000486433 - 1.365788040
48 C2 Ryd(4d) 0.000274298 - 3.597323605
49 C2 Ryd(3d) 0.000304421 - 1.411674316
50 C2 Ryd(4d) 0.000376840 - 3.525143228
51 C2 Ryd(3d) 0.000593658 - 1.942272676
52 C2 Ryd(4d) 0.000653238 - 3.667249746
53 C2 Ryd(3d) 0.000674387 - 1.472841865
54 C2 Ryd(4d) 0.000212400 - 3.550817205
55 C3 Cor(1S) 1.999056170 - -10.005595380
56 C3 Val(2S) 0.938064906 - -0.136798646
57 C3 Ryd(4S) 0.001247382 - 1.327197142
58 C3 Ryd(3S) 0.000099782 - 0.866253019
59 C3 Ryd(5S) 0.000012665 - 21.431896114
60 C3 Val(2p) 1.071321727 - -0.041512399
61 C3 Ryd(4p) 0.003748928 - 0.853200283
62 C3 Ryd(3p) 0.000299962 - 0.662012549
63 C3 Ryd(5p) 0.000123696 - 3.346458023
64 C3 Val(2p) 1.157960275 - -0.037036939
65 C3 Ryd(4p) 0.005936042 - 1.138394357
66 C3 Ryd(3p) 0.000278326 - 0.555540142
67 C3 Ryd(5p) 0.000076494 - 3.322531523
68 C3 Val(2p) 1.023454647 - -0.081989050
69 C3 Ryd(4p) 0.001829128 - 0.588907030
70 C3 Ryd(3p) 0.000461209 - 0.444954397
71 C3 Ryd(5p) 0.000030181 - 2.889882591
72 C3 Ryd(3d) 0.000792136 - 2.046610832
73 C3 Ryd(4d) 0.000321805 - 3.411069993
74 C3 Ryd(3d) 0.000752728 - 1.964717780
75 C3 Ryd(4d) 0.000193421 - 3.210579873
76 C3 Ryd(3d) 0.000522874 - 1.638041390
77 C3 Ryd(4d) 0.000087929 - 3.013549301
78 C3 Ryd(3d) 0.000645746 - 2.125556519
79 C3 Ryd(4d) 0.000605802 - 3.476318766
80 C3 Ryd(3d) 0.000832169 - 1.747657231
81 C3 Ryd(4d) 0.000157735 - 3.131459740
82 C4 Cor(1S) 1.999054831 - -10.000700472
83 C4 Val(2S) 0.961172173 - -0.147930782
84 C4 Ryd(4S) 0.001975803 - 1.198574809
85 C4 Ryd(3S) 0.000109293 - 0.762664044
86 C4 Ryd(5S) 0.000012338 - 21.918700570
87 C4 Val(2p) 1.109691003 - -0.039799048
88 C4 Ryd(4p) 0.004629308 - 1.049813272
89 C4 Ryd(3p) 0.000385639 - 0.637638016
90 C4 Ryd(5p) 0.000134185 - 3.320517304
91 C4 Val(2p) 1.114799012 - -0.034754596
92 C4 Ryd(4p) 0.004522476 - 1.044243531
93 C4 Ryd(3p) 0.000445770 - 0.734873724
94 C4 Ryd(5p) 0.000141764 - 3.331709198
95 C4 Val(2p) 1.099967717 - -0.082743051
96 C4 Ryd(4p) 0.003145295 - 0.681190959
97 C4 Ryd(3p) 0.000786594 - 0.467087538
98 C4 Ryd(5p) 0.000051188 - 2.904337608
99 C4 Ryd(3d) 0.000856639 - 2.173239348
100 C4 Ryd(4d) 0.000544037 - 3.620121798
101 C4 Ryd(3d) 0.000728981 - 1.604430901
102 C4 Ryd(4d) 0.000140268 - 3.317322200
103 C4 Ryd(3d) 0.000615112 - 1.487522274
104 C4 Ryd(4d) 0.000121590 - 3.253204100
105 C4 Ryd(3d) 0.001001802 - 1.959868604
106 C4 Ryd(4d) 0.000218956 - 3.550854037
107 C4 Ryd(3d) 0.000980662 - 1.712263177
108 C4 Ryd(4d) 0.000079260 - 3.268819919
109 C5 Cor(1S) 1.998928339 - -10.064517995
110 C5 Val(2S) 0.819795636 - -0.087215953
111 C5 Ryd(3S) 0.002616773 - 1.360793521
112 C5 Ryd(4S) 0.000085551 - 2.241856865
113 C5 Ryd(5S) 0.000021142 - 19.479728134
114 C5 Val(2p) 0.851135368 - -0.009721914
115 C5 Ryd(4p) 0.012112646 - 1.213037729
116 C5 Ryd(3p) 0.000368688 - 0.633428231
117 C5 Ryd(5p) 0.000089471 - 3.069454134
118 C5 Val(2p) 1.042105388 - -0.022738950
119 C5 Ryd(4p) 0.005123792 - 1.322983904
120 C5 Ryd(3p) 0.000106078 - 0.659981695
121 C5 Ryd(5p) 0.000159045 - 2.802075682
122 C5 Val(2p) 0.926099511 - -0.062703049
123 C5 Ryd(4p) 0.002900544 - 0.823041777
124 C5 Ryd(3p) 0.000306949 - 0.588590359
125 C5 Ryd(5p) 0.000047149 - 2.738446752
126 C5 Ryd(3d) 0.001406760 - 2.642572505
127 C5 Ryd(4d) 0.000313839 - 3.340497271
128 C5 Ryd(3d) 0.001324291 - 2.388528743
129 C5 Ryd(4d) 0.000178673 - 2.815187462
130 C5 Ryd(3d) 0.000526451 - 2.324525778
131 C5 Ryd(4d) 0.000212707 - 2.712081655
132 C5 Ryd(3d) 0.001252682 - 2.666279918
133 C5 Ryd(4d) 0.000454077 - 3.291001306
134 C5 Ryd(3d) 0.001082439 - 2.394133345
135 C5 Ryd(4d) 0.000232966 - 2.723968880
136 O6 Cor(1S) 1.999779629 - -18.834825874
137 O6 Val(2S) 1.708191055 - -0.829711738
138 O6 Ryd(4S) 0.001117084 - 1.948083992
139 O6 Ryd(3S) 0.000090188 - 1.462012891
140 O6 Ryd(5S) 0.000000436 - 49.414941723
141 O6 Val(2p) 1.490777919 - -0.228392568
142 O6 Ryd(3p) 0.002641621 - 0.602402139
143 O6 Ryd(4p) 0.001177198 - 1.468004670
144 O6 Ryd(5p) 0.000078800 - 5.084551174
145 O6 Val(2p) 1.829752298 - -0.226365876
146 O6 Ryd(3p) 0.005238033 - 0.537894680
147 O6 Ryd(4p) 0.000357022 - 1.207803545
148 O6 Ryd(5p) 0.000017769 - 5.202109495
149 O6 Val(2p) 1.720023921 - -0.226389724
150 O6 Ryd(3p) 0.002796494 - 0.492540722
151 O6 Ryd(4p) 0.000785709 - 1.057196660
152 O6 Ryd(5p) 0.000017749 - 5.088507493
153 O6 Ryd(3d) 0.002307474 - 2.076865313
154 O6 Ryd(4d) 0.000041792 - 7.129561546
155 O6 Ryd(3d) 0.002391930 - 1.993061331
156 O6 Ryd(4d) 0.000033232 - 7.074434457
157 O6 Ryd(3d) 0.000886508 - 1.775257394
158 O6 Ryd(4d) 0.000009191 - 6.938592999
159 O6 Ryd(3d) 0.002453572 - 2.020307719
160 O6 Ryd(4d) 0.000028759 - 7.042834347
161 O6 Ryd(3d) 0.001234552 - 1.833432845
162 O6 Ryd(4d) 0.000017332 - 6.963697363
163 C7 Cor(1S) 1.999058862 - -10.000004379
164 C7 Val(2S) 0.960919235 - -0.147075021
165 C7 Ryd(4S) 0.002000154 - 1.179153073
166 C7 Ryd(3S) 0.000092480 - 0.713257240
167 C7 Ryd(5S) 0.000011735 - 21.929998701
168 C7 Val(2p) 1.077193682 - -0.036532195
169 C7 Ryd(4p) 0.004968566 - 0.905978994
170 C7 Ryd(3p) 0.000333803 - 0.734644784
171 C7 Ryd(5p) 0.000157981 - 3.224086949
172 C7 Val(2p) 1.161188724 - -0.036352520
173 C7 Ryd(4p) 0.005190537 - 1.224124475
174 C7 Ryd(3p) 0.000558685 - 0.711674689
175 C7 Ryd(5p) 0.000091339 - 3.257140355
176 C7 Val(2p) 1.072476906 - -0.080697911
177 C7 Ryd(4p) 0.003075265 - 0.618987729
178 C7 Ryd(3p) 0.000691273 - 0.491192631
179 C7 Ryd(5p) 0.000066333 - 2.832482574
180 C7 Ryd(3d) 0.000877559 - 1.942578049
181 C7 Ryd(4d) 0.000356116 - 3.547552631
182 C7 Ryd(3d) 0.000707964 - 1.886982758
183 C7 Ryd(4d) 0.000186549 - 3.331322729
184 C7 Ryd(3d) 0.000723676 - 1.502323558
185 C7 Ryd(4d) 0.000087111 - 3.180596441
186 C7 Ryd(3d) 0.000944716 - 2.007895540
187 C7 Ryd(4d) 0.000415384 - 3.596578157
188 C7 Ryd(3d) 0.000845118 - 1.612693510
189 C7 Ryd(4d) 0.000081578 - 3.297661393
190 C8 Cor(1S) 1.999056073 - -10.005485119
191 C8 Val(2S) 0.939008453 - -0.136961805
192 C8 Ryd(4S) 0.001102622 - 1.344418476
193 C8 Ryd(3S) 0.000100680 - 0.878062683
194 C8 Ryd(5S) 0.000013620 - 21.395365952
195 C8 Val(2p) 1.101316875 - -0.043303732
196 C8 Ryd(4p) 0.004322047 - 0.980415842
197 C8 Ryd(3p) 0.000320816 - 0.596911054
198 C8 Ryd(5p) 0.000110255 - 3.361353880
199 C8 Val(2p) 1.110131590 - -0.033432627
200 C8 Ryd(4p) 0.005016358 - 0.944293105
201 C8 Ryd(3p) 0.000290592 - 0.622439663
202 C8 Ryd(5p) 0.000095302 - 3.318743056
203 C8 Val(2p) 1.043255553 - -0.083381713
204 C8 Ryd(4p) 0.002031697 - 0.644972665
205 C8 Ryd(3p) 0.000458611 - 0.417840966
206 C8 Ryd(5p) 0.000024107 - 2.900369229
207 C8 Ryd(3d) 0.000668480 - 2.261331161
208 C8 Ryd(4d) 0.000677509 - 3.501022481
209 C8 Ryd(3d) 0.000723342 - 1.762213229
210 C8 Ryd(4d) 0.000167679 - 3.100097373
211 C8 Ryd(3d) 0.000457136 - 1.667943562
212 C8 Ryd(4d) 0.000223419 - 3.047277653
213 C8 Ryd(3d) 0.000867542 - 2.075429892
214 C8 Ryd(4d) 0.000173231 - 3.402410121
215 C8 Ryd(3d) 0.000852239 - 1.827823121
216 C8 Ryd(4d) 0.000080082 - 3.084721010
217 H9 Val(1S) 0.800126225 - 0.061893620
218 H9 Ryd(2S) 0.000868103 - 1.318871756
219 H9 Ryd(3S) 0.000154797 - 1.791583806
220 H9 Ryd(2p) 0.000200755 - 2.631701697
221 H9 Ryd(2p) 0.000225306 - 2.742376786
222 H9 Ryd(2p) 0.000225433 - 2.121532759
223 H10 Val(1S) 0.800124593 - 0.064613181
224 H10 Ryd(2S) 0.002399644 - 0.418610397
225 H10 Ryd(3S) 0.000232635 - 2.341783337
226 H10 Ryd(2p) 0.000090399 - 2.574105125
227 H10 Ryd(2p) 0.000266068 - 2.896329011
228 H10 Ryd(2p) 0.000192643 - 2.095159300
229 H11 Val(1S) 0.799071742 - 0.066360397
230 H11 Ryd(2S) 0.002210140 - 0.430781158
231 H11 Ryd(3S) 0.000219336 - 2.366672676
232 H11 Ryd(2p) 0.000153133 - 2.670608670
233 H11 Ryd(2p) 0.000164364 - 2.755177677
234 H11 Ryd(2p) 0.000232419 - 2.160840037
235 H12 Val(1S) 0.800248128 - 0.061109796
236 H12 Ryd(2S) 0.000860958 - 1.327199800
237 H12 Ryd(3S) 0.000146883 - 1.788732711
238 H12 Ryd(2p) 0.000094752 - 2.545651428
239 H12 Ryd(2p) 0.000397391 - 2.877532175
240 H12 Ryd(2p) 0.000165335 - 2.075540086
241 H13 Val(1S) 0.795689709 - 0.043128946
242 H13 Ryd(2S) 0.000770903 - 0.688960464
243 H13 Ryd(3S) 0.000090763 - 2.151601322
244 H13 Ryd(2p) 0.000111969 - 2.113002344
245 H13 Ryd(2p) 0.000216845 - 2.701165221
246 H13 Ryd(2p) 0.000127135 - 2.111383507
247 H14 Val(1S) 0.797078695 - 0.040117426
248 H14 Ryd(2S) 0.000932719 - 0.626368908
249 H14 Ryd(3S) 0.000096879 - 2.227095894
250 H14 Ryd(2p) 0.000175795 - 2.394891252
251 H14 Ryd(2p) 0.000102565 - 1.965559836
252 H14 Ryd(2p) 0.000188067 - 2.484306493
253 H15 Val(1S) 0.795867393 - 0.043610919
254 H15 Ryd(2S) 0.000768948 - 0.730979105
255 H15 Ryd(3S) 0.000086664 - 2.095711393
256 H15 Ryd(2p) 0.000131645 - 2.233775654
257 H15 Ryd(2p) 0.000142679 - 2.312842313
258 H15 Ryd(2p) 0.000176964 - 2.382728463
259 C16 Cor(1S) 1.999264179 - -10.095507917
260 C16 Val(2S) 1.193113628 - -0.313728464
261 C16 Ryd(4S) 0.002231366 - 1.193154647
262 C16 Ryd(3S) 0.000350917 - 0.738920349
263 C16 Ryd(5S) 0.000005157 - 23.318921544
264 C16 Val(2p) 0.892437841 - -0.093180952
265 C16 Ryd(4p) 0.004965956 - 0.679853593
266 C16 Ryd(3p) 0.000554393 - 0.669418669
267 C16 Ryd(5p) 0.000076330 - 2.914882990
268 C16 Val(2p) 0.941973640 - -0.100968661
269 C16 Ryd(3p) 0.002818089 - 0.590257151
270 C16 Ryd(4p) 0.000540148 - 0.700137624
271 C16 Ryd(5p) 0.000044791 - 3.058151308
272 C16 Val(2p) 1.133238706 - -0.064816491
273 C16 Ryd(3p) 0.004545651 - 0.635353728
274 C16 Ryd(4p) 0.000398158 - 0.687738569
275 C16 Ryd(5p) 0.000129427 - 2.924346364
276 C16 Ryd(3d) 0.002356591 - 1.274418113
277 C16 Ryd(4d) 0.000131588 - 3.557965099
278 C16 Ryd(3d) 0.002068754 - 1.146663815
279 C16 Ryd(4d) 0.000119439 - 3.353965901
280 C16 Ryd(3d) 0.002177699 - 1.233591044
281 C16 Ryd(4d) 0.000082257 - 3.385230504
282 C16 Ryd(3d) 0.001099658 - 1.150070234
283 C16 Ryd(4d) 0.000067425 - 3.315989753
284 C16 Ryd(3d) 0.001880038 - 1.293180431
285 C16 Ryd(4d) 0.000204096 - 3.489658355
286 H17 Val(1S) 0.795100431 - 0.068215617
287 H17 Ryd(2S) 0.001149320 - 0.981378993
288 H17 Ryd(3S) 0.000325756 - 1.868682189
289 H17 Ryd(2p) 0.000149821 - 2.105989674
290 H17 Ryd(2p) 0.000101557 - 2.214497880
291 H17 Ryd(2p) 0.000344521 - 2.890261730
292 H18 Val(1S) 0.796130468 - 0.064623696
293 H18 Ryd(2S) 0.002211386 - 0.808394890
294 H18 Ryd(3S) 0.000273094 - 2.159736657
295 H18 Ryd(2p) 0.000251485 - 2.490491355
296 H18 Ryd(2p) 0.000177326 - 2.384748838
297 H18 Ryd(2p) 0.000188583 - 2.331253020
298 C19 Cor(1S) 1.999326241 - -10.133724543
299 C19 Val(2S) 0.752572406 - -0.074478672
300 C19 Ryd(3S) 0.003630911 - 1.050753485
301 C19 Ryd(4S) 0.000157218 - 1.983340407
302 C19 Ryd(5S) 0.000033743 - 21.239873277
303 C19 Val(2p) 0.794832290 - -0.042947964
304 C19 Ryd(4p) 0.008294634 - 0.989752906
305 C19 Ryd(3p) 0.000498926 - 0.507545267
306 C19 Ryd(5p) 0.000263803 - 2.516454298
307 C19 Val(2p) 0.878830642 - -0.045143551
308 C19 Ryd(4p) 0.010067951 - 1.081070967
309 C19 Ryd(3p) 0.000896420 - 0.474236150
310 C19 Ryd(5p) 0.000250072 - 2.419003165
311 C19 Val(2p) 0.787647603 - 0.015589362
312 C19 Ryd(4p) 0.018024393 - 1.149568955
313 C19 Ryd(3p) 0.000700539 - 0.510124947
314 C19 Ryd(5p) 0.000254534 - 2.547150001
315 C19 Ryd(4d) 0.000618174 - 3.075454540
316 C19 Ryd(3d) 0.000116584 - 2.516722222
317 C19 Ryd(4d) 0.001648946 - 3.308477702
318 C19 Ryd(3d) 0.000089005 - 2.541156929
319 C19 Ryd(4d) 0.001686709 - 3.308999351
320 C19 Ryd(3d) 0.000061192 - 2.794511217
321 C19 Ryd(4d) 0.000919287 - 2.963054386
322 C19 Ryd(3d) 0.000059443 - 2.336848188
323 C19 Ryd(4d) 0.001844852 - 3.426468888
324 C19 Ryd(3d) 0.000056088 - 2.752219620
325 O20 Cor(1S) 1.999770497 - -18.809708651
326 O20 Val(2S) 1.722458921 - -0.847313929
327 O20 Ryd(3S) 0.001545394 - 1.279476284
328 O20 Ryd(4S) 0.000361074 - 1.459585779
329 O20 Ryd(5S) 0.000000105 - 49.620256673
330 O20 Val(2p) 1.598140294 - -0.232397669
331 O20 Ryd(3p) 0.001607094 - 0.487371664
332 O20 Ryd(4p) 0.000072428 - 1.192174505
333 O20 Ryd(5p) 0.000032321 - 5.226345303
334 O20 Val(2p) 1.721508435 - -0.232561342
335 O20 Ryd(3p) 0.003165190 - 0.472394472
336 O20 Ryd(4p) 0.000067668 - 1.279956414
337 O20 Ryd(5p) 0.000030023 - 5.222321741
338 O20 Val(2p) 1.754242255 - -0.234604474
339 O20 Ryd(3p) 0.002973010 - 0.479549722
340 O20 Ryd(4p) 0.000060237 - 1.362459984
341 O20 Ryd(5p) 0.000025778 - 5.273693331
342 O20 Ryd(3d) 0.003304934 - 1.812444929
343 O20 Ryd(4d) 0.000032742 - 6.959878916
344 O20 Ryd(3d) 0.003523115 - 1.811911171
345 O20 Ryd(4d) 0.000028508 - 6.948511927
346 O20 Ryd(3d) 0.003531724 - 1.759126621
347 O20 Ryd(4d) 0.000016990 - 6.920620695
348 O20 Ryd(3d) 0.003354547 - 1.615967131
349 O20 Ryd(4d) 0.000035086 - 6.895054962
350 O20 Ryd(3d) 0.003131743 - 1.710666747
351 O20 Ryd(4d) 0.000044040 - 6.939868586
352 O21 Cor(1S) 1.999770073 - -18.809622201
353 O21 Val(2S) 1.722537122 - -0.846988136
354 O21 Ryd(3S) 0.001839677 - 1.205342803
355 O21 Ryd(4S) 0.000371433 - 1.490783269
356 O21 Ryd(5S) 0.000000128 - 49.628770735
357 O21 Val(2p) 1.696460492 - -0.222982120
358 O21 Ryd(3p) 0.002374441 - 0.471722442
359 O21 Ryd(4p) 0.000086286 - 1.231718844
360 O21 Ryd(5p) 0.000006605 - 5.130844716
361 O21 Val(2p) 1.805287470 - -0.224279188
362 O21 Ryd(3p) 0.003891949 - 0.458206559
363 O21 Ryd(4p) 0.000059717 - 1.228148705
364 O21 Ryd(5p) 0.000008220 - 5.135215411
365 O21 Val(2p) 1.572527661 - -0.251409449
366 O21 Ryd(3p) 0.001710076 - 0.465861595
367 O21 Ryd(4p) 0.000083340 - 1.448910095
368 O21 Ryd(5p) 0.000073540 - 5.475790312
369 O21 Ryd(3d) 0.000653321 - 1.588092499
370 O21 Ryd(4d) 0.000005846 - 6.839848108
371 O21 Ryd(3d) 0.004819638 - 1.769498695
372 O21 Ryd(4d) 0.000044242 - 6.972309063
373 O21 Ryd(3d) 0.004489585 - 1.770053472
374 O21 Ryd(4d) 0.000057917 - 6.978420989
375 O21 Ryd(3d) 0.000546602 - 1.564680317
376 O21 Ryd(4d) 0.000009790 - 6.828681763
377 O21 Ryd(3d) 0.006347872 - 2.003314043
378 O21 Ryd(4d) 0.000036908 - 7.039998640
379 Cl22 Cor(1S) 1.999999966 - -100.489964529
380 Cl22 Cor(2S) 1.999958383 - -10.189479293
381 Cl22 Val(3S) 1.957404594 - -0.907667677
382 Cl22 Ryd(4S) 0.000368598 - 0.995595585
383 Cl22 Ryd(5S) 0.000117781 - 1.084027163
384 Cl22 Ryd(6S) 0.000001163 - 17.326142177
385 Cl22 Ryd(7S) 0.000000002 - 207.561261957
386 Cl22 Cor(2p) 1.999991028 - -7.151128285
387 Cl22 Val(3p) 1.804746834 - -0.264573386
388 Cl22 Ryd(4p) 0.000488760 - 0.395363573
389 Cl22 Ryd(5p) 0.000092403 - 0.436846948
390 Cl22 Ryd(6p) 0.000003286 - 5.353472544
391 Cl22 Ryd(7p) 0.000000224 - 23.076021460
392 Cl22 Cor(2p) 1.999992217 - -7.151108387
393 Cl22 Val(3p) 1.810778276 - -0.265355676
394 Cl22 Ryd(4p) 0.000583754 - 0.402588908
395 Cl22 Ryd(5p) 0.000045208 - 0.458725710
396 Cl22 Ryd(6p) 0.000002844 - 5.374856141
397 Cl22 Ryd(7p) 0.000000196 - 23.069610932
398 Cl22 Cor(2p) 1.999996468 - -7.149495792
399 Cl22 Val(3p) 1.970550609 - -0.274279242
400 Cl22 Ryd(4p) 0.000181400 - 0.374843507
401 Cl22 Ryd(5p) 0.000084951 - 0.434857930
402 Cl22 Ryd(6p) 0.000003250 - 5.021144121
403 Cl22 Ryd(7p) 0.000000080 - 23.092639322
404 Cl22 Ryd(3d) 0.001363809 - 0.848092850
405 Cl22 Ryd(4d) 0.000008753 - 2.566532573
406 Cl22 Ryd(3d) 0.000410563 - 0.653900320
407 Cl22 Ryd(4d) 0.000004661 - 2.483426737
408 Cl22 Ryd(3d) 0.000443160 - 0.650871278
409 Cl22 Ryd(4d) 0.000011297 - 2.485444591
410 Cl22 Ryd(3d) 0.000564251 - 0.697386565
411 Cl22 Ryd(4d) 0.000007500 - 2.531631511
412 Cl22 Ryd(3d) 0.000573632 - 0.643976583
413 Cl22 Ryd(4d) 0.000007829 - 2.480715997

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.82%)p2.24(69.08%)d0.00(0.10%) 0.986601389 - -0.082512461
2 BD(1)C2(C1) 2s(31.51%)p2.17(68.44%)d0.00(0.04%) 1.013090640 - -0.094339669
3 BD(1)C1(H13) 1s(23.14%)p3.32(76.77%)d0.00(0.09%) 1.197688172 - -0.124364467
4 BD(1)H13(C1) 13s(99.98%)p0.00(0.02%) 0.795885541 - 0.044612901
5 BD(1)C1(H14) 1s(22.86%)p3.37(77.05%)d0.00(0.09%) 1.196481909 - -0.125868617
6 BD(1)H14(C1) 14s(99.98%)p0.00(0.02%) 0.797265845 - 0.042120663
7 BD(1)C1(H15) 1s(23.18%)p3.31(76.73%)d0.00(0.08%) 1.197558329 - -0.123864331
8 BD(1)H15(C1) 15s(99.98%)p0.00(0.02%) 0.796063071 - 0.045036695
9 BD(1)C2(C3) 2s(34.15%)p1.93(65.78%)d0.00(0.07%) 1.008400307 - -0.041816521
10 BD(1)C3(C2) 3s(36.19%)p1.76(63.69%)d0.00(0.11%) 0.989240829 - -0.032551939
11 BD(1)C2(C8) 2s(34.23%)p1.92(65.70%)d0.00(0.07%) 1.008790485 - -0.041812562
12 BD(1)C8(C2) 8s(36.21%)p1.76(63.68%)d0.00(0.11%) 0.988647874 - -0.032038618
13 BD(1)C3(C4) 3s(36.19%)p1.76(63.70%)d0.00(0.11%) 1.000697787 - -0.044734648
14 BD(1)C4(C3) 4s(36.75%)p1.72(63.15%)d0.00(0.10%) 0.990482744 - -0.033795431
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.014837975 - -0.094610531
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.090669337 - -0.095855352
17 BD(1)C3(H12) 3s(27.50%)p2.64(72.46%)d0.00(0.04%) 1.193406358 - -0.108890423
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.800611363 - 0.063817613
19 BD(1)C4(C5) 4s(34.90%)p1.86(64.98%)d0.00(0.12%) 1.018960764 - -0.051394704
20 BD(1)C5(C4) 5s(35.61%)p1.81(64.33%)d0.00(0.06%) 0.999415078 - -0.044793667
21 BD(1)C4(H11) 4s(28.23%)p2.54(71.70%)d0.00(0.07%) 1.194440923 - -0.104184522
22 BD(1)H11(C4) 11s(99.98%)p0.00(0.02%) 0.799271813 - 0.068834817
23 BD(1)C5(O6) 5s(28.56%)p2.50(71.33%)d0.00(0.11%) 0.721945995 - -0.000687799
24 BD(1)O6(C5) 6s(37.59%)p1.65(62.13%)d0.01(0.28%) 1.294589568 - -0.408864359
25 BD(2)C5(O6) 5s(0.49%)p99.99(99.32%)d0.38(0.19%) 0.920703842 - -0.071364030
26 BD(2)O6(C5) 6s(1.47%)p66.99(98.39%)d0.09(0.14%) 1.617112107 - -0.226281689
27 BD(1)C5(C7) 5s(35.11%)p1.85(64.82%)d0.00(0.06%) 1.000823173 - -0.044421482
28 BD(1)C7(C5) 7s(34.96%)p1.86(64.93%)d0.00(0.12%) 1.013640295 - -0.048665298
29 BD(1)C7(C8) 7s(36.77%)p1.72(63.13%)d0.00(0.10%) 0.990735482 - -0.033699893
30 BD(1)C8(C7) 8s(36.09%)p1.77(63.80%)d0.00(0.11%) 1.000750869 - -0.044692069
31 BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.082774473 - -0.094143674
32 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.018206317 - -0.094962099
33 BD(1)C7(H10) 7s(28.16%)p2.55(71.78%)d0.00(0.06%) 1.193870818 - -0.104160092
34 BD(1)H10(C7) 10s(99.98%)p0.00(0.02%) 0.800331707 - 0.067249875
35 BD(1)C8(H9) 8s(27.57%)p2.63(72.39%)d0.00(0.04%) 1.193519779 - -0.108444232
36 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.800487985 - 0.064616671
37 BD(1)C16(H17) 16s(31.29%)p2.19(68.58%)d0.00(0.13%) 1.205747486 - -0.137283973
38 BD(1)H17(C16) 17s(99.96%)p0.00(0.04%) 0.795380013 - 0.071201672
39 BD(1)C16(H18) 16s(31.78%)p2.14(68.10%)d0.00(0.12%) 1.206474407 - -0.139193258
40 BD(1)H18(C16) 18s(99.96%)p0.00(0.04%) 0.796415301 - 0.068191631
41 BD(1)C16(C19) 16s(34.10%)p1.93(65.68%)d0.01(0.22%) 1.089650189 - -0.147878139
42 BD(1)C19(C16) 19s(33.35%)p2.00(66.59%)d0.00(0.06%) 0.986329306 - -0.106230868
43 BD(1)C16(Cl22) 16s(2.80%)p34.65(96.88%)d0.11(0.32%) 0.668030036 - -0.126924807
44 BD(1)Cl22(C16) 22s(9.30%)p9.74(90.61%)d0.01(0.09%) 1.556151173 - -0.299505970
45 BD(1)C19(O20) 19s(32.80%)p2.05(67.10%)d0.00(0.10%) 0.728486380 - 0.031722560
46 BD(1)O20(C19) 20s(38.63%)p1.58(60.95%)d0.01(0.42%) 1.323297152 - -0.425216020
47 BD(2)C19(O20) 19s(0.41%)p99.99(99.41%)d0.43(0.18%) 0.775880499 - -0.074371292
48 BD(2)O20(C19) 20s(0.23%)p99.99(99.48%)d1.23(0.29%) 1.612528709 - -0.222387551
49 BD(1)C19(O21) 19s(33.24%)p2.01(66.66%)d0.00(0.10%) 0.728159327 - 0.032062213
50 BD(1)O21(C19) 21s(38.67%)p1.58(60.91%)d0.01(0.43%) 1.322539086 - -0.425157216
51 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999307306 - -10.012128837
52 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999024523 - -10.011060320
53 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999058983 - -10.005915390
54 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999055902 - -10.001061036
55 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998928770 - -10.064436409
56 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999776385 - -18.834929075
57 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999059947 - -10.000323022
58 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999058928 - -10.005816565
59 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999260928 - -10.095577288
60 CR(1)C19 s(100.00%)p0.00(0.00%) 1.999328133 - -10.133655783
61 CR(1)O20 s(100.00%)p0.00(0.00%) 1.999768826 - -18.811034766
62 CR(1)O21 s(100.00%)p0.00(0.00%) 1.999768413 - -18.810947491
63 CR(1)Cl22 s(100.00%) 1.999999966 - -100.489963581
64 CR(2)Cl22 s(100.00%)p0.00(0.00%) 1.999958276 - -10.189488899
65 CR(3)Cl22 s(0.00%)p1.00(100.00%) 1.999991023 - -7.151121262
66 CR(4)Cl22 s(0.00%)p1.00(100.00%) 1.999992194 - -7.151091149
67 CR(5)Cl22 s(0.00%)p1.00(100.00%) 1.999996468 - -7.149497678
68 LP(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.066805522 - -0.084864927
69 LP(1)O6 s(52.40%)p0.91(47.55%)d0.00(0.05%) 1.966770871 - -0.589080875
70 LP(2)O6 s(8.52%)p10.72(91.36%)d0.01(0.12%) 1.881846778 - -0.284368570
71 LP(1)O20 s(61.10%)p0.64(38.84%)d0.00(0.06%) 1.978667219 - -0.670774429
72 LP(2)O20 s(0.02%)p99.99(99.74%)d15.66(0.25%) 1.900615502 - -0.226040260
73 LP(1)O21 s(61.12%)p0.64(38.82%)d0.00(0.06%) 1.978653376 - -0.670521131
74 LP(2)O21 s(0.02%)p99.99(99.74%)d13.07(0.24%) 1.900592854 - -0.225804998
75 LP(3)O21 s(0.17%)p99.99(99.54%)d1.72(0.29%) 1.613881710 - -0.222178280
76 LP(1)Cl22 s(86.18%)p0.16(13.82%)d0.00(0.00%) 1.998680109 - -0.830560700
77 LP(2)Cl22 s(0.61%)p99.99(99.39%)d0.00(0.00%) 1.998169738 - -0.280056487
78 LP(3)Cl22 s(3.91%)p24.59(96.09%)d0.00(0.00%) 1.991904138 - -0.300177072
79 RY*(1)C1 s(0.00%)p1.00(97.16%)d0.03(2.84%) 0.003510424 - 0.685710347
80 RY*(2)C1 s(0.08%)p99.99(43.05%)d99.99(56.87%) 0.000894053 - 1.149955012
81 RY*(3)C1 s(6.98%)p7.67(53.54%)d5.66(39.48%) 0.000383451 - 1.052026617
82 RY*(4)C1 s(14.92%)p3.38(50.42%)d2.32(34.67%) 0.000284887 - 1.322017665
83 RY*(5)C1 s(13.36%)p3.75(50.03%)d2.74(36.61%) 0.000256796 - 1.760774662
84 RY*(6)C1 s(20.85%)p2.35(48.95%)d1.45(30.20%) 0.000098131 - 1.769432891
85 RY*(7)C1 s(0.51%)p22.08(11.18%)d99.99(88.32%) 0.000080857 - 1.206718871
86 RY*(8)C1 s(12.99%)p3.73(48.45%)d2.97(38.56%) 0.000069475 - 1.000122153
87 RY*(9)C1 s(0.27%)p99.99(90.77%)d33.43(8.96%) 0.000003834 - 3.065805012
88 RY*(10)C1 s(2.34%)p37.20(87.23%)d4.45(10.43%) 0.000008033 - 0.524253506
89 RY*(11)C1 s(1.03%)p88.28(91.25%)d7.47(7.72%) 0.000001790 - 0.431198676
90 RY*(12)C1 s(1.86%)p50.02(93.26%)d2.62(4.88%) 0.000001357 - 2.833819583
91 RY*(13)C1 s(0.06%)p99.99(45.89%)d99.99(54.05%) 0.000006197 - 1.960709762
92 RY*(14)C1 s(0.23%)p30.91(6.97%)d99.99(92.80%) 0.000001102 - 3.223825122
93 RY*(15)C1 s(28.32%)p0.68(19.24%)d1.85(52.44%) 0.000003621 - 1.475750861
94 RY*(16)C1 s(5.31%)p0.51(2.69%)d17.34(92.00%) 0.000002606 - 3.029718805
95 RY*(17)C1 s(4.72%)p8.83(41.68%)d11.36(53.60%) 0.000008453 - 1.202988016
96 RY*(18)C1 s(0.81%)p5.74(4.63%)d99.99(94.57%) 0.000002007 - 3.279700808
97 RY*(19)C1 s(98.90%)p0.01(0.80%)d0.00(0.30%) 0.000000667 - 22.603344490
98 RY*(20)C1 s(9.77%)p0.15(1.46%)d9.08(88.77%) 0.000006610 - 2.752748072
99 RY*(21)C1 s(74.72%)p0.09(6.37%)d0.25(18.90%) 0.000007507 - 1.371603174
100 RY*(22)C1 s(1.98%)p2.70(5.34%)d46.88(92.68%) 0.000002449 - 3.253590201
101 RY*(1)C2 s(2.21%)p39.51(87.21%)d4.79(10.58%) 0.006379392 - 1.364870406
102 RY*(2)C2 s(0.08%)p99.99(93.06%)d91.11(6.87%) 0.003009548 - 1.181207778
103 RY*(3)C2 s(2.77%)p31.20(86.58%)d3.83(10.64%) 0.002151789 - 0.728710308
104 RY*(4)C2 s(0.03%)p99.99(44.53%)d99.99(55.44%) 0.001118832 - 2.297714900
105 RY*(5)C2 s(24.05%)p0.86(20.75%)d2.30(55.20%) 0.000730141 - 2.123105499
106 RY*(6)C2 s(52.51%)p0.43(22.80%)d0.47(24.69%) 0.000427926 - 1.114069175
107 RY*(7)C2 s(0.14%)p0.65(0.09%)d99.99(99.77%) 0.000342632 - 3.375101653
108 RY*(8)C2 s(2.07%)p8.16(16.87%)d39.19(81.06%) 0.000191401 - 2.534914721
109 RY*(9)C2 s(0.75%)p56.79(42.84%)d74.75(56.40%) 0.000125225 - 2.219074380
110 RY*(10)C2 s(27.17%)p1.17(31.84%)d1.51(40.99%) 0.000121606 - 1.670842962
111 RY*(11)C2 s(22.25%)p0.42(9.41%)d3.07(68.34%) 0.000100304 - 4.101247503
112 RY*(12)C2 s(34.16%)p0.73(24.83%)d1.20(41.01%) 0.000059377 - 1.796351346
113 RY*(13)C2 s(0.02%)p99.99(58.20%)d99.99(41.78%) 0.000043727 - 2.847543792
114 RY*(14)C2 s(17.18%)p1.93(33.12%)d2.89(49.70%) 0.000032159 - 3.129694215
115 RY*(15)C2 s(8.12%)p6.22(50.51%)d5.09(41.37%) 0.000008923 - 1.952466374
116 RY*(16)C2 s(3.75%)p1.19(4.46%)d24.50(91.79%) 0.000002070 - 2.963462402
117 RY*(17)C2 s(3.52%)p7.11(25.00%)d20.34(71.48%) 0.000006554 - 1.636135311
118 RY*(18)C2 s(0.61%)p12.46(7.57%)d99.99(91.82%) 0.000002371 - 2.219912909
119 RY*(19)C2 s(0.98%)p87.82(86.28%)d12.97(12.74%) 0.000006117 - 0.821885578
120 RY*(20)C2 s(0.51%)p99.99(96.77%)d5.26(2.71%) 0.000000453 - 2.782588443
121 RY*(21)C2 s(1.35%)p41.41(56.09%)d31.41(42.55%) 0.000006501 - 2.130885033
122 RY*(22)C2 s(95.88%)p0.01(1.27%)d0.03(2.85%) 0.000001408 - 19.365194725
123 RY*(1)C3 s(1.15%)p78.51(90.11%)d7.62(8.75%) 0.006062678 - 1.289693229
124 RY*(2)C3 s(0.76%)p99.99(97.50%)d2.27(1.74%) 0.002356066 - 1.155089956
125 RY*(3)C3 s(1.34%)p55.09(74.10%)d18.26(24.56%) 0.000922582 - 0.726683755
126 RY*(4)C3 s(37.57%)p0.23(8.72%)d1.43(53.71%) 0.000762501 - 1.922178031
127 RY*(5)C3 s(1.01%)p4.50(4.56%)d93.31(94.43%) 0.000517668 - 2.488824991
128 RY*(6)C3 s(41.75%)p0.36(15.03%)d1.04(43.22%) 0.000307681 - 1.349449348
129 RY*(7)C3 s(3.53%)p13.61(47.98%)d13.76(48.50%) 0.000213757 - 2.917962258
130 RY*(8)C3 s(3.04%)p4.84(14.73%)d27.03(82.23%) 0.000139057 - 2.419967559
131 RY*(9)C3 s(7.45%)p5.08(37.87%)d7.34(54.68%) 0.000113708 - 1.847935324
132 RY*(10)C3 s(29.91%)p0.72(21.51%)d1.62(48.58%) 0.000085484 - 1.579891082
133 RY*(11)C3 s(16.81%)p2.93(49.30%)d2.02(33.88%) 0.000065715 - 1.836825452
134 RY*(12)C3 s(17.58%)p3.38(59.43%)d1.31(22.99%) 0.000037370 - 4.276514814
135 RY*(13)C3 s(19.85%)p1.29(25.57%)d2.75(54.58%) 0.000035724 - 2.228488188
136 RY*(14)C3 s(4.61%)p7.36(33.94%)d13.32(61.44%) 0.000006042 - 2.522266107
137 RY*(15)C3 s(5.11%)p5.50(28.09%)d13.07(66.80%) 0.000012904 - 2.669150462
138 RY*(16)C3 s(4.63%)p4.02(18.62%)d16.59(76.75%) 0.000006996 - 3.303816941
139 RY*(17)C3 s(77.72%)p0.12(9.24%)d0.17(13.03%) 0.000002020 - 16.758391595
140 RY*(18)C3 s(0.45%)p16.03(7.17%)d99.99(92.38%) 0.000000990 - 3.263861327
141 RY*(19)C3 s(3.12%)p29.81(92.99%)d1.25(3.89%) 0.000003949 - 0.572454705
142 RY*(20)C3 s(4.96%)p3.29(16.31%)d15.87(78.73%) 0.000006584 - 3.018324460
143 RY*(21)C3 s(2.32%)p39.80(92.26%)d2.34(5.43%) 0.000005128 - 2.765663836
144 RY*(22)C3 s(15.43%)p3.57(55.16%)d1.91(29.40%) 0.000007327 - 2.263125692
145 RY*(1)C4 s(0.20%)p99.99(90.30%)d48.01(9.51%) 0.005257948 - 1.370853541
146 RY*(2)C4 s(4.83%)p19.12(92.34%)d0.59(2.83%) 0.002599842 - 1.151725253
147 RY*(3)C4 s(9.68%)p9.06(87.66%)d0.28(2.67%) 0.001761800 - 0.607070486
148 RY*(4)C4 s(75.10%)p0.24(18.13%)d0.09(6.78%) 0.001000372 - 1.232392406
149 RY*(5)C4 s(0.73%)p40.06(29.11%)d96.55(70.16%) 0.000578989 - 1.721114665
150 RY*(6)C4 s(1.86%)p11.24(20.94%)d41.44(77.20%) 0.000462775 - 1.833892659
151 RY*(7)C4 s(1.09%)p25.34(27.63%)d65.36(71.28%) 0.000340007 - 2.106948455
152 RY*(8)C4 s(2.50%)p6.13(15.31%)d32.90(82.19%) 0.000228354 - 1.040108006
153 RY*(9)C4 s(34.70%)p1.69(58.52%)d0.20(6.79%) 0.000123099 - 2.440692368
154 RY*(10)C4 s(5.08%)p10.84(55.08%)d7.85(39.85%) 0.000105362 - 1.599551455
155 RY*(11)C4 s(1.74%)p4.84(8.42%)d51.67(89.84%) 0.000073328 - 2.604887128
156 RY*(12)C4 s(7.46%)p2.07(15.42%)d10.33(77.12%) 0.000034676 - 2.073661765
157 RY*(13)C4 s(10.07%)p2.80(28.17%)d6.13(61.75%) 0.000037666 - 1.937257985
158 RY*(14)C4 s(6.92%)p1.87(12.93%)d11.57(80.15%) 0.000034072 - 3.013642689
159 RY*(15)C4 s(11.47%)p7.50(86.08%)d0.21(2.45%) 0.000029198 - 1.764725532
160 RY*(16)C4 s(0.14%)p32.41(4.69%)d99.99(95.16%) 0.000002429 - 3.462270629
161 RY*(17)C4 s(92.97%)p0.06(5.90%)d0.01(1.12%) 0.000002063 - 20.367391356
162 RY*(18)C4 s(0.43%)p99.99(93.82%)d13.26(5.74%) 0.000004739 - 2.838616092
163 RY*(19)C4 s(1.15%)p77.63(89.42%)d8.19(9.43%) 0.000010007 - 2.915974418
164 RY*(20)C4 s(3.94%)p2.22(8.77%)d22.16(87.29%) 0.000006541 - 3.441215247
165 RY*(21)C4 s(27.62%)p1.80(49.67%)d0.82(22.71%) 0.000007658 - 0.971845972
166 RY*(22)C4 s(0.43%)p4.41(1.89%)d99.99(97.68%) 0.000001101 - 3.483521916
167 RY*(1)C5 s(6.56%)p13.82(90.65%)d0.43(2.79%) 0.012425398 - 1.136634544
168 RY*(2)C5 s(2.39%)p12.79(30.59%)d28.01(67.02%) 0.005148834 - 1.732832953
169 RY*(3)C5 s(0.10%)p99.99(80.68%)d99.99(19.21%) 0.004044956 - 1.554593618
170 RY*(4)C5 s(32.61%)p0.39(12.60%)d1.68(54.80%) 0.001575274 - 2.028996052
171 RY*(5)C5 s(31.81%)p0.32(10.33%)d1.82(57.86%) 0.001479257 - 2.040763156
172 RY*(6)C5 s(1.10%)p79.19(87.50%)d10.32(11.40%) 0.000714323 - 0.841063079
173 RY*(7)C5 s(3.41%)p1.06(3.60%)d27.28(92.99%) 0.000563181 - 2.421419421
174 RY*(8)C5 s(13.22%)p1.16(15.31%)d5.41(71.48%) 0.000365478 - 2.044235791
175 RY*(9)C5 s(4.14%)p0.96(3.99%)d22.18(91.87%) 0.000271258 - 2.990329798
176 RY*(10)C5 s(0.66%)p40.91(27.16%)d99.99(72.17%) 0.000218718 - 2.939874711
177 RY*(11)C5 s(10.66%)p6.07(64.71%)d2.31(24.63%) 0.000100751 - 3.473701449
178 RY*(12)C5 s(14.53%)p0.53(7.74%)d5.35(77.73%) 0.000099609 - 3.580052876
179 RY*(13)C5 s(3.47%)p19.09(66.33%)d8.69(30.20%) 0.000058450 - 1.554696114
180 RY*(14)C5 s(0.49%)p99.99(91.20%)d16.93(8.31%) 0.000032141 - 1.557065523
181 RY*(15)C5 s(38.24%)p1.10(42.16%)d0.51(19.60%) 0.000027315 - 4.489460167
182 RY*(16)C5 s(1.35%)p12.09(16.34%)d60.90(82.31%) 0.000003200 - 2.678860850
183 RY*(17)C5 s(2.67%)p35.42(94.40%)d1.10(2.93%) 0.000004360 - 2.993007978
184 RY*(18)C5 s(2.92%)p4.03(11.76%)d29.26(85.32%) 0.000009341 - 1.770082609
185 RY*(19)C5 s(4.33%)p18.82(81.55%)d3.26(14.11%) 0.000009514 - 3.220586109
186 RY*(20)C5 s(39.69%)p1.14(45.08%)d0.38(15.23%) 0.000010527 - 1.764476671
187 RY*(21)C5 s(82.25%)p0.09(7.53%)d0.12(10.22%) 0.000004322 - 14.466693947
188 RY*(22)C5 s(3.63%)p2.47(8.97%)d24.11(87.41%) 0.000003887 - 2.931573754
189 RY*(1)O6 s(0.25%)p99.99(98.99%)d2.97(0.75%) 0.005250246 - 0.619611058
190 RY*(2)O6 s(1.73%)p56.00(96.89%)d0.80(1.38%) 0.003182822 - 0.609757805
191 RY*(3)O6 s(2.99%)p32.05(95.96%)d0.35(1.04%) 0.001546291 - 0.973570747
192 RY*(4)O6 s(37.52%)p1.48(55.68%)d0.18(6.80%) 0.000865013 - 1.395801777
193 RY*(5)O6 s(2.14%)p42.55(90.91%)d3.25(6.95%) 0.000353676 - 1.296948885
194 RY*(6)O6 s(45.07%)p1.11(49.86%)d0.11(5.07%) 0.000317654 - 1.162760104
195 RY*(7)O6 s(3.10%)p28.98(89.79%)d2.30(7.12%) 0.000244299 - 1.487375777
196 RY*(8)O6 s(11.50%)p1.84(21.17%)d5.85(67.33%) 0.000117891 - 2.372197324
197 RY*(9)O6 s(0.21%)p24.32(5.01%)d99.99(94.78%) 0.000102252 - 2.549760813
198 RY*(10)O6 s(17.52%)p0.29(5.05%)d4.42(77.43%) 0.000076379 - 2.441487905
199 RY*(11)O6 s(1.05%)p30.72(32.38%)d63.14(66.56%) 0.000044085 - 2.945283229
200 RY*(12)O6 s(8.57%)p5.12(43.87%)d5.55(47.56%) 0.000012605 - 4.061006232
201 RY*(13)O6 s(11.63%)p0.73(8.45%)d6.88(79.93%) 0.000018352 - 2.563658248
202 RY*(14)O6 s(2.29%)p1.00(2.28%)d41.75(95.43%) 0.000001994 - 6.028548505
203 RY*(15)O6 s(99.42%)p0.00(0.45%)d0.00(0.13%) 0.000000041 - 49.376600145
204 RY*(16)O6 s(0.04%)p60.89(2.42%)d99.99(97.54%) 0.000004157 - 6.662478211
205 RY*(17)O6 s(0.47%)p99.99(98.53%)d2.11(1.00%) 0.000000577 - 4.988940820
206 RY*(18)O6 s(0.16%)p3.51(0.57%)d99.99(99.27%) 0.000000337 - 6.815503287
207 RY*(19)O6 s(52.26%)p0.05(2.67%)d0.86(45.07%) 0.000007739 - 1.668938614
208 RY*(20)O6 s(1.18%)p1.13(1.33%)d82.39(97.48%) 0.000001481 - 6.539483182
209 RY*(21)O6 s(0.08%)p99.99(97.34%)d34.15(2.58%) 0.000003072 - 5.091611885
210 RY*(22)O6 s(0.84%)p1.15(0.97%)d99.99(98.19%) 0.000000595 - 6.760608731
211 RY*(1)C7 s(0.09%)p99.99(90.88%)d99.57(9.02%) 0.005521012 - 1.365887560
212 RY*(2)C7 s(2.55%)p37.07(94.45%)d1.18(3.00%) 0.003011216 - 1.074075699
213 RY*(3)C7 s(11.32%)p7.65(86.53%)d0.19(2.15%) 0.001775960 - 0.547522974
214 RY*(4)C7 s(77.63%)p0.22(17.42%)d0.06(4.95%) 0.001011677 - 1.233098003
215 RY*(5)C7 s(0.17%)p99.99(21.87%)d99.99(77.96%) 0.000528845 - 1.912837456
216 RY*(6)C7 s(0.41%)p18.44(7.65%)d99.99(91.94%) 0.000467760 - 1.968403087
217 RY*(7)C7 s(0.40%)p88.89(35.80%)d99.99(63.80%) 0.000319716 - 2.199284084
218 RY*(8)C7 s(5.54%)p1.15(6.35%)d15.91(88.11%) 0.000214276 - 1.287463137
219 RY*(9)C7 s(26.39%)p2.56(67.47%)d0.23(6.14%) 0.000114661 - 2.591237687
220 RY*(10)C7 s(19.48%)p1.59(30.89%)d2.55(49.63%) 0.000062681 - 1.416806457
221 RY*(11)C7 s(4.54%)p6.05(27.43%)d15.00(68.04%) 0.000063980 - 2.391362785
222 RY*(12)C7 s(1.02%)p24.70(25.27%)d72.04(73.71%) 0.000038674 - 3.396920556
223 RY*(13)C7 s(4.64%)p9.03(41.87%)d11.54(53.50%) 0.000032827 - 1.755343888
224 RY*(14)C7 s(0.78%)p99.99(86.98%)d15.74(12.25%) 0.000008587 - 1.089922216
225 RY*(15)C7 s(10.17%)p6.60(67.13%)d2.23(22.70%) 0.000018584 - 4.229461532
226 RY*(16)C7 s(0.53%)p30.70(16.36%)d99.99(83.11%) 0.000004640 - 2.681867168
227 RY*(17)C7 s(2.09%)p45.79(95.60%)d1.11(2.32%) 0.000004034 - 3.012041388
228 RY*(18)C7 s(0.03%)p32.78(1.12%)d99.99(98.85%) 0.000000699 - 3.352277998
229 RY*(19)C7 s(87.43%)p0.13(11.04%)d0.02(1.54%) 0.000001913 - 19.285916033
230 RY*(20)C7 s(5.83%)p1.28(7.46%)d14.87(86.71%) 0.000004577 - 3.051143244
231 RY*(21)C7 s(37.24%)p1.25(46.66%)d0.43(16.10%) 0.000009870 - 0.969965858
232 RY*(22)C7 s(1.85%)p7.58(13.99%)d45.59(84.16%) 0.000004129 - 2.896398100
233 RY*(1)C8 s(0.97%)p92.70(90.28%)d8.98(8.75%) 0.005870538 - 1.302554034
234 RY*(2)C8 s(0.60%)p99.99(98.00%)d2.35(1.40%) 0.002291821 - 1.149638503
235 RY*(3)C8 s(0.48%)p99.99(71.88%)d57.52(27.64%) 0.000903623 - 0.832193874
236 RY*(4)C8 s(35.19%)p0.22(7.71%)d1.62(57.10%) 0.000737703 - 1.922815882
237 RY*(5)C8 s(0.64%)p13.55(8.70%)d99.99(90.66%) 0.000511463 - 2.301467437
238 RY*(6)C8 s(45.90%)p0.27(12.57%)d0.90(41.53%) 0.000309291 - 1.179543257
239 RY*(7)C8 s(0.99%)p47.86(47.43%)d52.03(51.57%) 0.000221585 - 2.990235069
240 RY*(8)C8 s(2.63%)p7.67(20.19%)d29.31(77.18%) 0.000132559 - 2.742566586
241 RY*(9)C8 s(12.23%)p2.21(26.98%)d4.97(60.79%) 0.000103665 - 1.416617731
242 RY*(10)C8 s(26.01%)p0.51(13.17%)d2.34(60.83%) 0.000082987 - 1.690328584
243 RY*(11)C8 s(19.09%)p2.59(49.37%)d1.65(31.54%) 0.000071891 - 1.605246354
244 RY*(12)C8 s(8.78%)p8.58(75.32%)d1.81(15.90%) 0.000045732 - 3.897739272
245 RY*(13)C8 s(22.25%)p1.22(27.05%)d2.28(50.70%) 0.000036879 - 2.670250302
246 RY*(14)C8 s(9.18%)p1.09(10.04%)d8.79(80.78%) 0.000003470 - 3.071776748
247 RY*(15)C8 s(3.98%)p11.36(45.20%)d12.77(50.82%) 0.000005407 - 2.033033342
248 RY*(16)C8 s(14.68%)p5.14(75.49%)d0.67(9.83%) 0.000007209 - 2.061553523
249 RY*(17)C8 s(2.74%)p4.54(12.44%)d30.94(84.82%) 0.000004755 - 2.558131710
250 RY*(18)C8 s(0.07%)p99.99(9.76%)d99.99(90.17%) 0.000004974 - 2.368752956
251 RY*(19)C8 s(0.13%)p99.99(91.54%)d64.36(8.33%) 0.000007793 - 0.736858641
252 RY*(20)C8 s(2.36%)p39.88(94.22%)d1.45(3.42%) 0.000003122 - 2.969569806
253 RY*(21)C8 s(90.92%)p0.05(4.65%)d0.05(4.42%) 0.000004551 - 18.308106428
254 RY*(22)C8 s(0.30%)p27.52(8.17%)d99.99(91.53%) 0.000001122 - 3.309864723
255 RY*(1)H9 s(99.66%)p0.00(0.34%) 0.000874569 - 1.301659619
256 RY*(2)H9 s(4.30%)p22.27(95.70%) 0.000187472 - 1.950037012
257 RY*(3)H9 s(89.95%)p0.11(10.05%) 0.000160839 - 1.953534431
258 RY*(4)H9 s(2.37%)p41.12(97.63%) 0.000043619 - 2.721153706
259 RY*(5)H9 s(3.76%)p25.57(96.24%) 0.000046136 - 2.676958985
260 RY*(1)H10 s(99.55%)p0.00(0.45%) 0.002413597 - 0.435137842
261 RY*(2)H10 s(91.83%)p0.09(8.17%) 0.000247387 - 2.372924564
262 RY*(3)H10 s(1.59%)p61.83(98.41%) 0.000219728 - 1.976112759
263 RY*(4)H10 s(3.43%)p28.15(96.57%) 0.000058285 - 2.766424998
264 RY*(5)H10 s(3.62%)p26.60(96.38%) 0.000035277 - 2.772750313
265 RY*(1)H11 s(99.47%)p0.01(0.53%) 0.002223885 - 0.448765998
266 RY*(2)H11 s(53.33%)p0.88(46.67%) 0.000252591 - 2.222329853
267 RY*(3)H11 s(39.72%)p1.52(60.28%) 0.000206699 - 2.158822737
268 RY*(4)H11 s(5.04%)p18.83(94.96%) 0.000059701 - 2.807032117
269 RY*(5)H11 s(2.47%)p39.55(97.53%) 0.000036445 - 2.744655093
270 RY*(1)H12 s(99.69%)p0.00(0.31%) 0.000867119 - 1.313213313
271 RY*(2)H12 s(4.08%)p23.50(95.92%) 0.000190411 - 1.949721211
272 RY*(3)H12 s(89.18%)p0.12(10.82%) 0.000153144 - 1.968341504
273 RY*(4)H12 s(6.28%)p14.93(93.72%) 0.000042802 - 2.769002118
274 RY*(5)H12 s(0.82%)p99.99(99.18%) 0.000048607 - 2.611670237
275 RY*(1)H13 s(96.42%)p0.04(3.58%) 0.000797635 - 0.783547265
276 RY*(2)H13 s(44.31%)p1.26(55.69%) 0.000126107 - 2.048777902
277 RY*(3)H13 s(0.82%)p99.99(99.18%) 0.000097919 - 1.999199349
278 RY*(4)H13 s(55.23%)p0.81(44.77%) 0.000064220 - 2.264623328
279 RY*(5)H13 s(3.25%)p29.75(96.75%) 0.000035902 - 2.668481058
280 RY*(1)H14 s(97.96%)p0.02(2.04%) 0.000953947 - 0.671120229
281 RY*(2)H14 s(48.06%)p1.08(51.94%) 0.000139274 - 2.050617015
282 RY*(3)H14 s(0.12%)p99.99(99.88%) 0.000102911 - 1.961672195
283 RY*(4)H14 s(38.71%)p1.58(61.29%) 0.000053635 - 2.511177995
284 RY*(5)H14 s(15.17%)p5.59(84.83%) 0.000059107 - 2.501631710
285 RY*(1)H15 s(96.17%)p0.04(3.83%) 0.000797429 - 0.826294568
286 RY*(2)H15 s(44.22%)p1.26(55.78%) 0.000117124 - 2.068377948
287 RY*(3)H15 s(0.28%)p99.99(99.72%) 0.000097442 - 1.988738722
288 RY*(4)H15 s(51.54%)p0.94(48.46%) 0.000067120 - 2.310871915
289 RY*(5)H15 s(7.81%)p11.81(92.19%) 0.000032105 - 2.560327999
290 RY*(1)C16 s(0.03%)p99.99(93.28%)d99.99(6.69%) 0.005682823 - 0.686305253
291 RY*(2)C16 s(44.75%)p1.14(51.02%)d0.09(4.23%) 0.003015294 - 0.876467785
292 RY*(3)C16 s(5.06%)p13.86(70.09%)d4.91(24.85%) 0.002424077 - 0.814565804
293 RY*(4)C16 s(15.63%)p2.22(34.71%)d3.18(49.66%) 0.002242778 - 1.049520333
294 RY*(5)C16 s(33.84%)p1.13(38.20%)d0.83(27.97%) 0.001236760 - 0.976483813
295 RY*(6)C16 s(3.65%)p4.56(16.67%)d21.81(79.67%) 0.001036476 - 1.360447314
296 RY*(7)C16 s(0.63%)p16.82(10.54%)d99.99(88.83%) 0.000923014 - 0.896937622
297 RY*(8)C16 s(1.20%)p13.55(16.28%)d68.68(82.52%) 0.000527658 - 0.941316921
298 RY*(9)C16 s(15.56%)p2.57(40.01%)d2.85(44.42%) 0.000233119 - 0.892401538
299 RY*(10)C16 s(8.49%)p7.29(61.92%)d3.48(29.58%) 0.000155593 - 1.070153103
300 RY*(11)C16 s(5.25%)p8.55(44.87%)d9.51(49.89%) 0.000115291 - 0.887229042
301 RY*(12)C16 s(8.98%)p5.76(51.75%)d4.37(39.27%) 0.000043326 - 2.094532554
302 RY*(13)C16 s(0.40%)p99.99(77.10%)d56.33(22.50%) 0.000026197 - 2.984330215
303 RY*(14)C16 s(41.56%)p0.82(34.27%)d0.58(24.17%) 0.000019459 - 1.634429461
304 RY*(15)C16 s(2.72%)p32.45(88.16%)d3.36(9.12%) 0.000009014 - 1.292643699
305 RY*(16)C16 s(2.79%)p6.60(18.38%)d28.28(78.83%) 0.000000868 - 3.296694373
306 RY*(17)C16 s(99.14%)p0.00(0.25%)d0.01(0.61%) 0.000000278 - 23.142604374
307 RY*(18)C16 s(3.99%)p1.25(4.97%)d22.85(91.05%) 0.000006603 - 3.357976921
308 RY*(19)C16 s(2.24%)p40.74(91.42%)d2.82(6.34%) 0.000001929 - 2.933032703
309 RY*(20)C16 s(1.34%)p7.73(10.33%)d66.10(88.33%) 0.000005941 - 3.276919667
310 RY*(21)C16 s(0.26%)p69.40(17.87%)d99.99(81.88%) 0.000004995 - 3.340067075
311 RY*(22)C16 s(2.54%)p11.30(28.66%)d27.14(68.81%) 0.000001383 - 3.485465195
312 RY*(1)H17 s(97.95%)p0.02(2.05%) 0.001177396 - 1.009912364
313 RY*(2)H17 s(99.52%)p0.00(0.48%) 0.000327516 - 1.891082369
314 RY*(3)H17 s(1.92%)p51.14(98.08%) 0.000147254 - 2.045031569
315 RY*(4)H17 s(0.11%)p99.99(99.89%) 0.000081101 - 2.268317253
316 RY*(5)H17 s(0.54%)p99.99(99.46%) 0.000058128 - 2.843480856
317 RY*(1)H18 s(99.77%)p0.00(0.23%) 0.002231392 - 0.806696701
318 RY*(2)H18 s(97.02%)p0.03(2.98%) 0.000278849 - 2.187403550
319 RY*(3)H18 s(1.05%)p94.23(98.95%) 0.000168051 - 2.060211001
320 RY*(4)H18 s(0.88%)p99.99(99.12%) 0.000081722 - 2.327062360
321 RY*(5)H18 s(1.31%)p75.24(98.69%) 0.000057028 - 2.789683213
322 RY*(1)C19 s(0.00%)p1.00(99.70%)d0.00(0.29%) 0.021009584 - 1.187662182
323 RY*(2)C19 s(13.45%)p6.00(80.67%)d0.44(5.88%) 0.013265005 - 1.233487858
324 RY*(3)C19 s(10.22%)p1.87(19.12%)d6.91(70.66%) 0.003187242 - 2.378165451
325 RY*(4)C19 s(7.79%)p2.24(17.47%)d9.59(74.74%) 0.003140343 - 2.467688783
326 RY*(5)C19 s(0.05%)p99.99(26.40%)d99.99(73.55%) 0.001911330 - 2.633691967
327 RY*(6)C19 s(2.45%)p32.70(79.99%)d7.18(17.57%) 0.001446314 - 0.863352333
328 RY*(7)C19 s(31.56%)p1.32(41.75%)d0.85(26.69%) 0.000410262 - 1.453437674
329 RY*(8)C19 s(41.90%)p1.13(47.25%)d0.26(10.86%) 0.000272197 - 1.538968684
330 RY*(9)C19 s(0.37%)p99.99(74.44%)d67.21(25.19%) 0.000199986 - 3.165417649
331 RY*(10)C19 s(18.48%)p1.86(34.42%)d2.55(47.10%) 0.000165123 - 4.237954683
332 RY*(11)C19 s(19.55%)p1.37(26.87%)d2.74(53.57%) 0.000068398 - 2.071712756
333 RY*(12)C19 s(11.64%)p5.44(63.35%)d2.15(25.01%) 0.000042193 - 4.004744080
334 RY*(13)C19 s(23.25%)p2.80(65.21%)d0.50(11.54%) 0.000035232 - 3.206750567
335 RY*(14)C19 s(25.20%)p1.16(29.14%)d1.81(45.66%) 0.000015124 - 3.028165338
336 RY*(15)C19 s(80.94%)p0.20(16.41%)d0.03(2.65%) 0.000002760 - 14.986952318
337 RY*(16)C19 s(7.16%)p3.35(23.96%)d9.63(68.88%) 0.000006130 - 2.359307036
338 RY*(17)C19 s(0.48%)p99.99(64.39%)d73.56(35.13%) 0.000004279 - 2.127525526
339 RY*(18)C19 s(0.75%)p8.02(6.04%)d99.99(93.20%) 0.000001561 - 2.706947892
340 RY*(19)C19 s(3.41%)p2.03(6.93%)d26.29(89.66%) 0.000001784 - 2.828652894
341 RY*(20)C19 s(0.81%)p4.39(3.56%)d99.99(95.62%) 0.000003222 - 2.581699780
342 RY*(21)C19 s(0.60%)p99.99(71.98%)d45.68(27.42%) 0.000006789 - 1.555188413
343 RY*(22)C19 s(0.12%)p9.60(1.19%)d99.99(98.69%) 0.000004108 - 2.845080806
344 RY*(1)O20 s(6.75%)p13.50(91.07%)d0.32(2.18%) 0.004482785 - 0.658408235
345 RY*(2)O20 s(0.92%)p99.99(93.64%)d5.88(5.44%) 0.001522209 - 0.720581401
346 RY*(3)O20 s(79.89%)p0.19(15.36%)d0.06(4.75%) 0.000935225 - 1.515322533
347 RY*(4)O20 s(15.91%)p4.24(67.53%)d1.04(16.56%) 0.000725858 - 0.830433469
348 RY*(5)O20 s(14.32%)p2.02(29.00%)d3.96(56.68%) 0.000189034 - 1.777896623
349 RY*(6)O20 s(3.44%)p4.84(16.65%)d23.21(79.91%) 0.000110679 - 2.252985855
350 RY*(7)O20 s(32.85%)p0.27(8.81%)d1.78(58.35%) 0.000080257 - 1.750337713
351 RY*(8)O20 s(0.29%)p99.99(71.83%)d96.92(27.88%) 0.000052903 - 2.075673398
352 RY*(9)O20 s(3.93%)p7.40(29.05%)d17.07(67.03%) 0.000038560 - 1.860805546
353 RY*(10)O20 s(23.89%)p1.30(30.98%)d1.89(45.13%) 0.000026936 - 1.463755464
354 RY*(11)O20 s(0.33%)p99.99(97.99%)d5.06(1.68%) 0.000000895 - 4.906831028
355 RY*(12)O20 s(0.24%)p99.99(95.76%)d16.39(3.99%) 0.000000765 - 4.903596634
356 RY*(13)O20 s(99.97%)p0.00(0.01%)d0.00(0.02%) 0.000000019 - 49.600587798
357 RY*(14)O20 s(0.61%)p1.84(1.12%)d99.99(98.27%) 0.000000387 - 6.587359438
358 RY*(15)O20 s(5.25%)p14.63(76.76%)d3.43(17.99%) 0.000005273 - 1.489751201
359 RY*(16)O20 s(0.14%)p17.56(2.53%)d99.99(97.33%) 0.000000293 - 6.672719352
360 RY*(17)O20 s(0.15%)p99.99(95.72%)d26.92(4.12%) 0.000000334 - 4.895600615
361 RY*(18)O20 s(0.28%)p3.65(1.04%)d99.99(98.67%) 0.000000406 - 6.621054499
362 RY*(19)O20 s(7.60%)p9.22(70.07%)d2.94(22.33%) 0.000009391 - 1.367487555
363 RY*(20)O20 s(0.01%)p99.99(1.84%)d99.99(98.15%) 0.000001299 - 6.457236947
364 RY*(21)O20 s(2.16%)p1.36(2.95%)d43.84(94.89%) 0.000002732 - 1.809343416
365 RY*(22)O20 s(1.07%)p1.20(1.28%)d91.62(97.65%) 0.000000504 - 6.510735799
366 RY*(1)O21 s(8.32%)p10.76(89.54%)d0.26(2.14%) 0.004532022 - 0.652260132
367 RY*(2)O21 s(8.27%)p10.61(87.72%)d0.49(4.02%) 0.001576580 - 0.766384157
368 RY*(3)O21 s(75.14%)p0.26(19.22%)d0.08(5.65%) 0.001126721 - 1.279044390
369 RY*(4)O21 s(11.73%)p6.70(78.59%)d0.83(9.68%) 0.000808238 - 0.674420198
370 RY*(5)O21 s(18.60%)p1.61(29.98%)d2.77(51.42%) 0.000245251 - 1.752017258
371 RY*(6)O21 s(15.05%)p1.46(21.93%)d4.19(63.01%) 0.000109600 - 1.968479686
372 RY*(7)O21 s(2.76%)p6.99(19.31%)d28.21(77.93%) 0.000115171 - 2.229063926
373 RY*(8)O21 s(23.62%)p1.24(29.18%)d2.00(47.20%) 0.000049367 - 1.640525052
374 RY*(9)O21 s(4.76%)p16.75(79.72%)d3.26(15.52%) 0.000055478 - 2.142728754
375 RY*(10)O21 s(20.56%)p0.51(10.39%)d3.36(69.04%) 0.000020768 - 2.112651199
376 RY*(11)O21 s(2.63%)p22.38(58.85%)d14.65(38.52%) 0.000015201 - 1.951028614
377 RY*(12)O21 s(0.82%)p99.99(93.47%)d6.99(5.71%) 0.000000737 - 4.545232965
378 RY*(13)O21 s(2.43%)p25.35(61.69%)d14.74(35.88%) 0.000003752 - 1.525597157
379 RY*(14)O21 s(0.52%)p0.50(0.26%)d99.99(99.21%) 0.000000215 - 6.540611094
380 RY*(15)O21 s(0.01%)p1.00(98.07%)d0.02(1.92%) 0.000000130 - 5.068999859
381 RY*(16)O21 s(0.22%)p15.73(3.44%)d99.99(96.34%) 0.000000876 - 6.466451606
382 RY*(17)O21 s(1.35%)p13.91(18.74%)d59.33(79.91%) 0.000002670 - 1.777720031
383 RY*(18)O21 s(2.79%)p0.58(1.63%)d34.28(95.58%) 0.000000375 - 6.157045641
384 RY*(19)O21 s(0.02%)p99.99(94.63%)d99.99(5.35%) 0.000000233 - 4.793203441
385 RY*(20)O21 s(0.40%)p1.85(0.74%)d99.99(98.86%) 0.000000084 - 6.614167122
386 RY*(21)O21 s(99.90%)p0.00(0.05%)d0.00(0.05%) 0.000000014 - 49.564206341
387 RY*(22)O21 s(0.14%)p26.86(3.83%)d99.99(96.02%) 0.000001030 - 6.503702477
388 RY*(1)Cl22 s(11.33%)p3.38(38.25%)d4.45(50.43%) 0.002166716 - 0.548207119
389 RY*(2)Cl22 s(1.67%)p6.14(10.22%)d52.89(88.11%) 0.000599060 - 0.652783749
390 RY*(3)Cl22 s(0.02%)p99.99(9.45%)d99.99(90.52%) 0.000528717 - 0.636829198
391 RY*(4)Cl22 s(3.58%)p10.11(36.18%)d16.83(60.24%) 0.000292869 - 0.501511093
392 RY*(5)Cl22 s(58.06%)p0.55(31.73%)d0.18(10.21%) 0.000192022 - 0.575909242
393 RY*(6)Cl22 s(7.07%)p10.89(76.97%)d2.26(15.97%) 0.000044713 - 0.571667690
394 RY*(7)Cl22 s(3.39%)p20.51(69.55%)d7.98(27.06%) 0.000042904 - 0.928305487
395 RY*(8)Cl22 s(2.54%)p18.49(47.01%)d19.84(50.44%) 0.000011113 - 1.017918234
396 RY*(9)Cl22 s(20.61%)p1.76(36.36%)d2.09(43.03%) 0.000012999 - 0.812296222
397 RY*(10)Cl22 s(25.49%)p2.69(68.47%)d0.24(6.04%) 0.000014953 - 1.023460953
398 RY*(11)Cl22 s(6.54%)p10.39(67.95%)d3.90(25.50%) 0.000015775 - 0.822032734
399 RY*(12)Cl22 s(14.85%)p4.21(62.46%)d1.53(22.69%) 0.000015938 - 1.183476654
400 RY*(13)Cl22 s(98.83%)p0.01(0.52%)d0.01(0.65%) 0.000000038 - 17.378247101
401 RY*(14)Cl22 s(0.30%)p99.99(96.42%)d10.74(3.27%) 0.000000860 - 4.560121462
402 RY*(15)Cl22 s(0.20%)p99.99(98.10%)d8.49(1.70%) 0.000000342 - 4.692654337
403 RY*(16)Cl22 s(0.02%)p99.99(99.90%)d3.71(0.08%) 0.000000011 - 23.114784693
404 RY*(17)Cl22 s(0.07%)p99.99(99.75%)d2.57(0.18%) 0.000000029 - 23.227649387
405 RY*(18)Cl22 s(1.55%)p2.08(3.21%)d61.65(95.25%) 0.000000281 - 2.419443787
406 RY*(19)Cl22 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 207.558067071
407 RY*(20)Cl22 s(0.03%)p99.99(4.72%)d99.99(95.25%) 0.000000399 - 2.363213507
408 RY*(21)Cl22 s(40.88%)p0.99(40.62%)d0.45(18.50%) 0.000003298 - 0.868904857
409 RY*(22)Cl22 s(0.08%)p20.91(1.58%)d99.99(98.35%) 0.000000162 - 2.400864282
410 RY*(23)Cl22 s(1.93%)p47.96(92.41%)d2.94(5.66%) 0.000000331 - 4.971762889
411 RY*(24)Cl22 s(0.31%)p11.82(3.65%)d99.99(96.04%) 0.000000579 - 2.266180007
412 RY*(25)Cl22 s(0.08%)p99.99(99.86%)d0.77(0.06%) 0.000000030 - 23.135403488
413 RY*(26)Cl22 s(0.58%)p8.25(4.75%)d99.99(94.67%) 0.000000504 - 2.266692268

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1853, 1854 1.982994768 - -0.608592171
2 BD(1)C1-H13 1855, 1856 1.986435497 - -0.487545754
3 BD(1)C1-H14 1857, 1858 1.979837717 - -0.485445140
4 BD(1)C1-H15 1859, 1860 1.988071230 - -0.487909417
5 BD(1)C2-C3 1861, 1862 1.972856642 - -0.669106075
6 BD(1)C2-C8 1863, 1864 1.972859079 - -0.669247037
7 BD(1)C3-C4 1865, 1866 1.976716277 - -0.678609219
8 BD(2)C3-C4 1867, 1868 1.745903036 - -0.236881171
9 BD(1)C3-H12 1869, 1870 1.978555734 - -0.494292201
10 BD(1)C4-C5 1871, 1872 1.974907471 - -0.653369554
11 BD(1)C4-H11 1873, 1874 1.980094959 - -0.492777439
12 BD(1)C5-O6 1875, 1876 1.992700534 - -0.903577869
13 BD(2)C5-O6 1877, 1878 1.846435424 - -0.305243548
14 BD(1)C5-C7 1879, 1880 1.972292016 - -0.651411886
15 BD(1)C7-C8 1881, 1882 1.976798540 - -0.678106696
16 BD(2)C7-C8 1883, 1884 1.742684002 - -0.236199868
17 BD(1)C7-H10 1885, 1886 1.980341642 - -0.490948602
18 BD(1)C8-H9 1887, 1888 1.978615240 - -0.494516425
19 BD(1)C16-H17 1889, 1890 1.987395581 - -0.534832512
20 BD(1)C16-H18 1891, 1892 1.986867636 - -0.537343178
21 BD(1)C16-C19 1893, 1894 1.990865740 - -0.637173523
22 BD(1)C16-Cl22 1895, 1896 1.975594170 - -0.401483851
23 BD(1)C19-O20 1897, 1898 1.995640668 - -0.966846015
24 BD(2)C19-O20 1899, 1900 1.980354571 - -0.329236247
25 BD(1)C19-O21 1901, 1902 1.995453991 - -0.968430876
26 CR(1)C1 1903 1.999307306 - -10.012128837
27 CR(1)C2 1904 1.999024523 - -10.011060320
28 CR(1)C3 1905 1.999058983 - -10.005915390
29 CR(1)C4 1906 1.999055902 - -10.001061036
30 CR(1)C5 1907 1.998928770 - -10.064436409
31 CR(1)O6 1908 1.999776385 - -18.834929075
32 CR(1)C7 1909 1.999059947 - -10.000323022
33 CR(1)C8 1910 1.999058928 - -10.005816565
34 CR(1)C16 1911 1.999260928 - -10.095577288
35 CR(1)C19 1912 1.999328133 - -10.133655783
36 CR(1)O20 1913 1.999768826 - -18.811034766
37 CR(1)O21 1914 1.999768412 - -18.810947481
38 CR(1)Cl22 1915 1.999999966 - -100.489963581
39 CR(2)Cl22 1916 1.999958276 - -10.189488899
40 CR(3)Cl22 1917 1.999991023 - -7.151121262
41 CR(4)Cl22 1918 1.999992194 - -7.151091149
42 CR(5)Cl22 1919 1.999996468 - -7.149497678
43 LP(1)C2 1920 1.066805522 - -0.084864927
44 LP(1)O6 1921 1.966770871 - -0.589080875
45 LP(2)O6 1922 1.881846777 - -0.284368570
46 LP(1)O20 1923 1.978667219 - -0.670774429
47 LP(2)O20 1924 1.900615502 - -0.226040260
48 LP(1)O21 1925 1.978653375 - -0.670521131
49 LP(2)O21 1926 1.900592854 - -0.225804998
50 LP(3)O21 1927 1.613881710 - -0.222178280
51 LP(1)Cl22 1928 1.998680109 - -0.830560700
52 LP(2)Cl22 1929 1.998169738 - -0.280056487
53 LP(3)Cl22 1930 1.991904138 - -0.300177072
54 RY*(1)C1 1931 0.003510424 - 0.685710347
55 RY*(2)C1 1932 0.000894053 - 1.149955012
56 RY*(3)C1 1933 0.000383451 - 1.052026617
57 RY*(4)C1 1934 0.000284887 - 1.322017665
58 RY*(5)C1 1935 0.000256796 - 1.760774662
59 RY*(6)C1 1936 0.000098131 - 1.769432891
60 RY*(7)C1 1937 0.000080857 - 1.206718871
61 RY*(8)C1 1938 0.000069475 - 1.000122153
62 RY*(9)C1 1939 0.000003834 - 3.065805012
63 RY*(10)C1 1940 0.000008033 - 0.524253506
64 RY*(11)C1 1941 0.000001790 - 0.431198676
65 RY*(12)C1 1942 0.000001357 - 2.833819583
66 RY*(13)C1 1943 0.000006197 - 1.960709762
67 RY*(14)C1 1944 0.000001102 - 3.223825122
68 RY*(15)C1 1945 0.000003621 - 1.475750861
69 RY*(16)C1 1946 0.000002606 - 3.029718805
70 RY*(17)C1 1947 0.000008453 - 1.202988016
71 RY*(18)C1 1948 0.000002007 - 3.279700808
72 RY*(19)C1 1949 0.000000667 - 22.603344490
73 RY*(20)C1 1950 0.000006610 - 2.752748072
74 RY*(21)C1 1951 0.000007507 - 1.371603174
75 RY*(22)C1 1952 0.000002449 - 3.253590201
76 RY*(1)C2 1953 0.006379392 - 1.364870406
77 RY*(2)C2 1954 0.003009548 - 1.181207778
78 RY*(3)C2 1955 0.002151789 - 0.728710308
79 RY*(4)C2 1956 0.001118832 - 2.297714900
80 RY*(5)C2 1957 0.000730141 - 2.123105499
81 RY*(6)C2 1958 0.000427926 - 1.114069175
82 RY*(7)C2 1959 0.000342632 - 3.375101653
83 RY*(8)C2 1960 0.000191401 - 2.534914721
84 RY*(9)C2 1961 0.000125225 - 2.219074380
85 RY*(10)C2 1962 0.000121606 - 1.670842962
86 RY*(11)C2 1963 0.000100304 - 4.101247503
87 RY*(12)C2 1964 0.000059377 - 1.796351346
88 RY*(13)C2 1965 0.000043727 - 2.847543792
89 RY*(14)C2 1966 0.000032159 - 3.129694215
90 RY*(15)C2 1967 0.000008923 - 1.952466374
91 RY*(16)C2 1968 0.000002070 - 2.963462402
92 RY*(17)C2 1969 0.000006554 - 1.636135311
93 RY*(18)C2 1970 0.000002371 - 2.219912909
94 RY*(19)C2 1971 0.000006117 - 0.821885578
95 RY*(20)C2 1972 0.000000453 - 2.782588443
96 RY*(21)C2 1973 0.000006501 - 2.130885033
97 RY*(22)C2 1974 0.000001408 - 19.365194725
98 RY*(1)C3 1975 0.006062678 - 1.289693229
99 RY*(2)C3 1976 0.002356066 - 1.155089956
100 RY*(3)C3 1977 0.000922582 - 0.726683755
101 RY*(4)C3 1978 0.000762501 - 1.922178031
102 RY*(5)C3 1979 0.000517668 - 2.488824991
103 RY*(6)C3 1980 0.000307681 - 1.349449348
104 RY*(7)C3 1981 0.000213757 - 2.917962258
105 RY*(8)C3 1982 0.000139057 - 2.419967559
106 RY*(9)C3 1983 0.000113708 - 1.847935324
107 RY*(10)C3 1984 0.000085484 - 1.579891082
108 RY*(11)C3 1985 0.000065715 - 1.836825452
109 RY*(12)C3 1986 0.000037370 - 4.276514814
110 RY*(13)C3 1987 0.000035724 - 2.228488188
111 RY*(14)C3 1988 0.000006042 - 2.522266107
112 RY*(15)C3 1989 0.000012904 - 2.669150462
113 RY*(16)C3 1990 0.000006996 - 3.303816941
114 RY*(17)C3 1991 0.000002020 - 16.758391595
115 RY*(18)C3 1992 0.000000990 - 3.263861327
116 RY*(19)C3 1993 0.000003949 - 0.572454705
117 RY*(20)C3 1994 0.000006584 - 3.018324460
118 RY*(21)C3 1995 0.000005128 - 2.765663836
119 RY*(22)C3 1996 0.000007327 - 2.263125692
120 RY*(1)C4 1997 0.005257948 - 1.370853541
121 RY*(2)C4 1998 0.002599842 - 1.151725253
122 RY*(3)C4 1999 0.001761800 - 0.607070486
123 RY*(4)C4 2000 0.001000372 - 1.232392406
124 RY*(5)C4 2001 0.000578989 - 1.721114665
125 RY*(6)C4 2002 0.000462775 - 1.833892659
126 RY*(7)C4 2003 0.000340007 - 2.106948455
127 RY*(8)C4 2004 0.000228354 - 1.040108006
128 RY*(9)C4 2005 0.000123099 - 2.440692368
129 RY*(10)C4 2006 0.000105362 - 1.599551455
130 RY*(11)C4 2007 0.000073328 - 2.604887128
131 RY*(12)C4 2008 0.000034676 - 2.073661765
132 RY*(13)C4 2009 0.000037666 - 1.937257985
133 RY*(14)C4 2010 0.000034072 - 3.013642689
134 RY*(15)C4 2011 0.000029198 - 1.764725532
135 RY*(16)C4 2012 0.000002429 - 3.462270629
136 RY*(17)C4 2013 0.000002063 - 20.367391356
137 RY*(18)C4 2014 0.000004739 - 2.838616092
138 RY*(19)C4 2015 0.000010007 - 2.915974418
139 RY*(20)C4 2016 0.000006541 - 3.441215247
140 RY*(21)C4 2017 0.000007658 - 0.971845972
141 RY*(22)C4 2018 0.000001101 - 3.483521916
142 RY*(1)C5 2019 0.012425398 - 1.136634544
143 RY*(2)C5 2020 0.005148834 - 1.732832953
144 RY*(3)C5 2021 0.004044956 - 1.554593618
145 RY*(4)C5 2022 0.001575274 - 2.028996052
146 RY*(5)C5 2023 0.001479257 - 2.040763156
147 RY*(6)C5 2024 0.000714323 - 0.841063079
148 RY*(7)C5 2025 0.000563181 - 2.421419421
149 RY*(8)C5 2026 0.000365478 - 2.044235791
150 RY*(9)C5 2027 0.000271258 - 2.990329798
151 RY*(10)C5 2028 0.000218718 - 2.939874711
152 RY*(11)C5 2029 0.000100751 - 3.473701449
153 RY*(12)C5 2030 0.000099609 - 3.580052876
154 RY*(13)C5 2031 0.000058450 - 1.554696114
155 RY*(14)C5 2032 0.000032141 - 1.557065523
156 RY*(15)C5 2033 0.000027315 - 4.489460167
157 RY*(16)C5 2034 0.000003200 - 2.678860850
158 RY*(17)C5 2035 0.000004360 - 2.993007978
159 RY*(18)C5 2036 0.000009341 - 1.770082609
160 RY*(19)C5 2037 0.000009514 - 3.220586109
161 RY*(20)C5 2038 0.000010527 - 1.764476671
162 RY*(21)C5 2039 0.000004322 - 14.466693947
163 RY*(22)C5 2040 0.000003887 - 2.931573754
164 RY*(1)O6 2041 0.005250246 - 0.619611058
165 RY*(2)O6 2042 0.003182822 - 0.609757805
166 RY*(3)O6 2043 0.001546291 - 0.973570747
167 RY*(4)O6 2044 0.000865013 - 1.395801777
168 RY*(5)O6 2045 0.000353676 - 1.296948885
169 RY*(6)O6 2046 0.000317654 - 1.162760104
170 RY*(7)O6 2047 0.000244299 - 1.487375777
171 RY*(8)O6 2048 0.000117891 - 2.372197324
172 RY*(9)O6 2049 0.000102252 - 2.549760813
173 RY*(10)O6 2050 0.000076379 - 2.441487905
174 RY*(11)O6 2051 0.000044085 - 2.945283229
175 RY*(12)O6 2052 0.000012605 - 4.061006232
176 RY*(13)O6 2053 0.000018352 - 2.563658248
177 RY*(14)O6 2054 0.000001994 - 6.028548505
178 RY*(15)O6 2055 0.000000041 - 49.376600145
179 RY*(16)O6 2056 0.000004157 - 6.662478211
180 RY*(17)O6 2057 0.000000577 - 4.988940820
181 RY*(18)O6 2058 0.000000337 - 6.815503287
182 RY*(19)O6 2059 0.000007739 - 1.668938614
183 RY*(20)O6 2060 0.000001481 - 6.539483182
184 RY*(21)O6 2061 0.000003072 - 5.091611885
185 RY*(22)O6 2062 0.000000595 - 6.760608731
186 RY*(1)C7 2063 0.005521012 - 1.365887560
187 RY*(2)C7 2064 0.003011216 - 1.074075699
188 RY*(3)C7 2065 0.001775960 - 0.547522974
189 RY*(4)C7 2066 0.001011677 - 1.233098003
190 RY*(5)C7 2067 0.000528845 - 1.912837456
191 RY*(6)C7 2068 0.000467760 - 1.968403087
192 RY*(7)C7 2069 0.000319716 - 2.199284084
193 RY*(8)C7 2070 0.000214276 - 1.287463137
194 RY*(9)C7 2071 0.000114661 - 2.591237687
195 RY*(10)C7 2072 0.000062681 - 1.416806457
196 RY*(11)C7 2073 0.000063980 - 2.391362785
197 RY*(12)C7 2074 0.000038674 - 3.396920556
198 RY*(13)C7 2075 0.000032827 - 1.755343888
199 RY*(14)C7 2076 0.000008587 - 1.089922216
200 RY*(15)C7 2077 0.000018584 - 4.229461532
201 RY*(16)C7 2078 0.000004640 - 2.681867168
202 RY*(17)C7 2079 0.000004034 - 3.012041388
203 RY*(18)C7 2080 0.000000699 - 3.352277998
204 RY*(19)C7 2081 0.000001913 - 19.285916033
205 RY*(20)C7 2082 0.000004577 - 3.051143244
206 RY*(21)C7 2083 0.000009870 - 0.969965858
207 RY*(22)C7 2084 0.000004129 - 2.896398100
208 RY*(1)C8 2085 0.005870538 - 1.302554034
209 RY*(2)C8 2086 0.002291821 - 1.149638503
210 RY*(3)C8 2087 0.000903623 - 0.832193874
211 RY*(4)C8 2088 0.000737703 - 1.922815882
212 RY*(5)C8 2089 0.000511463 - 2.301467437
213 RY*(6)C8 2090 0.000309291 - 1.179543257
214 RY*(7)C8 2091 0.000221585 - 2.990235069
215 RY*(8)C8 2092 0.000132559 - 2.742566586
216 RY*(9)C8 2093 0.000103665 - 1.416617731
217 RY*(10)C8 2094 0.000082987 - 1.690328584
218 RY*(11)C8 2095 0.000071891 - 1.605246354
219 RY*(12)C8 2096 0.000045732 - 3.897739272
220 RY*(13)C8 2097 0.000036879 - 2.670250302
221 RY*(14)C8 2098 0.000003470 - 3.071776748
222 RY*(15)C8 2099 0.000005407 - 2.033033342
223 RY*(16)C8 2100 0.000007209 - 2.061553523
224 RY*(17)C8 2101 0.000004755 - 2.558131710
225 RY*(18)C8 2102 0.000004974 - 2.368752956
226 RY*(19)C8 2103 0.000007793 - 0.736858641
227 RY*(20)C8 2104 0.000003122 - 2.969569806
228 RY*(21)C8 2105 0.000004551 - 18.308106428
229 RY*(22)C8 2106 0.000001122 - 3.309864723
230 RY*(1)H9 2107 0.000874569 - 1.301659619
231 RY*(2)H9 2108 0.000187472 - 1.950037012
232 RY*(3)H9 2109 0.000160839 - 1.953534431
233 RY*(4)H9 2110 0.000043619 - 2.721153706
234 RY*(5)H9 2111 0.000046136 - 2.676958985
235 RY*(1)H10 2112 0.002413597 - 0.435137842
236 RY*(2)H10 2113 0.000247387 - 2.372924564
237 RY*(3)H10 2114 0.000219728 - 1.976112759
238 RY*(4)H10 2115 0.000058285 - 2.766424998
239 RY*(5)H10 2116 0.000035277 - 2.772750313
240 RY*(1)H11 2117 0.002223885 - 0.448765998
241 RY*(2)H11 2118 0.000252591 - 2.222329853
242 RY*(3)H11 2119 0.000206699 - 2.158822737
243 RY*(4)H11 2120 0.000059701 - 2.807032117
244 RY*(5)H11 2121 0.000036445 - 2.744655093
245 RY*(1)H12 2122 0.000867119 - 1.313213313
246 RY*(2)H12 2123 0.000190411 - 1.949721211
247 RY*(3)H12 2124 0.000153144 - 1.968341504
248 RY*(4)H12 2125 0.000042802 - 2.769002118
249 RY*(5)H12 2126 0.000048607 - 2.611670237
250 RY*(1)H13 2127 0.000797635 - 0.783547265
251 RY*(2)H13 2128 0.000126107 - 2.048777902
252 RY*(3)H13 2129 0.000097919 - 1.999199349
253 RY*(4)H13 2130 0.000064220 - 2.264623328
254 RY*(5)H13 2131 0.000035902 - 2.668481058
255 RY*(1)H14 2132 0.000953947 - 0.671120229
256 RY*(2)H14 2133 0.000139274 - 2.050617015
257 RY*(3)H14 2134 0.000102911 - 1.961672195
258 RY*(4)H14 2135 0.000053635 - 2.511177995
259 RY*(5)H14 2136 0.000059107 - 2.501631710
260 RY*(1)H15 2137 0.000797429 - 0.826294568
261 RY*(2)H15 2138 0.000117124 - 2.068377948
262 RY*(3)H15 2139 0.000097442 - 1.988738722
263 RY*(4)H15 2140 0.000067120 - 2.310871915
264 RY*(5)H15 2141 0.000032105 - 2.560327999
265 RY*(1)C16 2142 0.005682823 - 0.686305253
266 RY*(2)C16 2143 0.003015294 - 0.876467785
267 RY*(3)C16 2144 0.002424077 - 0.814565804
268 RY*(4)C16 2145 0.002242778 - 1.049520333
269 RY*(5)C16 2146 0.001236760 - 0.976483813
270 RY*(6)C16 2147 0.001036476 - 1.360447314
271 RY*(7)C16 2148 0.000923014 - 0.896937622
272 RY*(8)C16 2149 0.000527658 - 0.941316921
273 RY*(9)C16 2150 0.000233119 - 0.892401538
274 RY*(10)C16 2151 0.000155593 - 1.070153103
275 RY*(11)C16 2152 0.000115291 - 0.887229042
276 RY*(12)C16 2153 0.000043326 - 2.094532554
277 RY*(13)C16 2154 0.000026197 - 2.984330215
278 RY*(14)C16 2155 0.000019459 - 1.634429461
279 RY*(15)C16 2156 0.000009014 - 1.292643699
280 RY*(16)C16 2157 0.000000868 - 3.296694373
281 RY*(17)C16 2158 0.000000278 - 23.142604374
282 RY*(18)C16 2159 0.000006603 - 3.357976921
283 RY*(19)C16 2160 0.000001929 - 2.933032703
284 RY*(20)C16 2161 0.000005941 - 3.276919667
285 RY*(21)C16 2162 0.000004995 - 3.340067075
286 RY*(22)C16 2163 0.000001383 - 3.485465195
287 RY*(1)H17 2164 0.001177396 - 1.009912364
288 RY*(2)H17 2165 0.000327516 - 1.891082369
289 RY*(3)H17 2166 0.000147254 - 2.045031569
290 RY*(4)H17 2167 0.000081101 - 2.268317253
291 RY*(5)H17 2168 0.000058128 - 2.843480856
292 RY*(1)H18 2169 0.002231392 - 0.806696701
293 RY*(2)H18 2170 0.000278849 - 2.187403550
294 RY*(3)H18 2171 0.000168051 - 2.060211001
295 RY*(4)H18 2172 0.000081722 - 2.327062360
296 RY*(5)H18 2173 0.000057028 - 2.789683213
297 RY*(1)C19 2174 0.021009584 - 1.187662182
298 RY*(2)C19 2175 0.013265005 - 1.233487858
299 RY*(3)C19 2176 0.003187242 - 2.378165451
300 RY*(4)C19 2177 0.003140343 - 2.467688783
301 RY*(5)C19 2178 0.001911330 - 2.633691967
302 RY*(6)C19 2179 0.001446314 - 0.863352333
303 RY*(7)C19 2180 0.000410262 - 1.453437674
304 RY*(8)C19 2181 0.000272197 - 1.538968684
305 RY*(9)C19 2182 0.000199986 - 3.165417649
306 RY*(10)C19 2183 0.000165123 - 4.237954683
307 RY*(11)C19 2184 0.000068398 - 2.071712756
308 RY*(12)C19 2185 0.000042193 - 4.004744080
309 RY*(13)C19 2186 0.000035232 - 3.206750567
310 RY*(14)C19 2187 0.000015124 - 3.028165338
311 RY*(15)C19 2188 0.000002760 - 14.986952318
312 RY*(16)C19 2189 0.000006130 - 2.359307036
313 RY*(17)C19 2190 0.000004279 - 2.127525526
314 RY*(18)C19 2191 0.000001561 - 2.706947892
315 RY*(19)C19 2192 0.000001784 - 2.828652894
316 RY*(20)C19 2193 0.000003222 - 2.581699780
317 RY*(21)C19 2194 0.000006789 - 1.555188413
318 RY*(22)C19 2195 0.000004108 - 2.845080806
319 RY*(1)O20 2196 0.004482785 - 0.658408235
320 RY*(2)O20 2197 0.001522209 - 0.720581401
321 RY*(3)O20 2198 0.000935225 - 1.515322533
322 RY*(4)O20 2199 0.000725858 - 0.830433469
323 RY*(5)O20 2200 0.000189034 - 1.777896623
324 RY*(6)O20 2201 0.000110679 - 2.252985855
325 RY*(7)O20 2202 0.000080257 - 1.750337713
326 RY*(8)O20 2203 0.000052903 - 2.075673398
327 RY*(9)O20 2204 0.000038560 - 1.860805546
328 RY*(10)O20 2205 0.000026936 - 1.463755464
329 RY*(11)O20 2206 0.000000895 - 4.906831028
330 RY*(12)O20 2207 0.000000765 - 4.903596634
331 RY*(13)O20 2208 0.000000019 - 49.600587798
332 RY*(14)O20 2209 0.000000387 - 6.587359438
333 RY*(15)O20 2210 0.000005273 - 1.489751201
334 RY*(16)O20 2211 0.000000293 - 6.672719352
335 RY*(17)O20 2212 0.000000334 - 4.895600615
336 RY*(18)O20 2213 0.000000406 - 6.621054499
337 RY*(19)O20 2214 0.000009391 - 1.367487555
338 RY*(20)O20 2215 0.000001299 - 6.457236947
339 RY*(21)O20 2216 0.000002732 - 1.809343416
340 RY*(22)O20 2217 0.000000504 - 6.510735799
341 RY*(1)O21 2218 0.004532022 - 0.652260132
342 RY*(2)O21 2219 0.001576580 - 0.766384157
343 RY*(3)O21 2220 0.001126721 - 1.279044390
344 RY*(4)O21 2221 0.000808238 - 0.674420198
345 RY*(5)O21 2222 0.000245251 - 1.752017258
346 RY*(6)O21 2223 0.000109600 - 1.968479686
347 RY*(7)O21 2224 0.000115171 - 2.229063926
348 RY*(8)O21 2225 0.000049367 - 1.640525052
349 RY*(9)O21 2226 0.000055478 - 2.142728754
350 RY*(10)O21 2227 0.000020768 - 2.112651199
351 RY*(11)O21 2228 0.000015201 - 1.951028614
352 RY*(12)O21 2229 0.000000737 - 4.545232965
353 RY*(13)O21 2230 0.000003752 - 1.525597157
354 RY*(14)O21 2231 0.000000215 - 6.540611094
355 RY*(15)O21 2232 0.000000130 - 5.068999859
356 RY*(16)O21 2233 0.000000876 - 6.466451606
357 RY*(17)O21 2234 0.000002670 - 1.777720031
358 RY*(18)O21 2235 0.000000375 - 6.157045641
359 RY*(19)O21 2236 0.000000233 - 4.793203441
360 RY*(20)O21 2237 0.000000084 - 6.614167122
361 RY*(21)O21 2238 0.000000014 - 49.564206341
362 RY*(22)O21 2239 0.000001030 - 6.503702477
363 RY*(1)Cl22 2240 0.002166716 - 0.548207119
364 RY*(2)Cl22 2241 0.000599060 - 0.652783749
365 RY*(3)Cl22 2242 0.000528717 - 0.636829198
366 RY*(4)Cl22 2243 0.000292869 - 0.501511093
367 RY*(5)Cl22 2244 0.000192022 - 0.575909242
368 RY*(6)Cl22 2245 0.000044713 - 0.571667690
369 RY*(7)Cl22 2246 0.000042904 - 0.928305487
370 RY*(8)Cl22 2247 0.000011113 - 1.017918234
371 RY*(9)Cl22 2248 0.000012999 - 0.812296222
372 RY*(10)Cl22 2249 0.000014953 - 1.023460953
373 RY*(11)Cl22 2250 0.000015775 - 0.822032734
374 RY*(12)Cl22 2251 0.000015938 - 1.183476654
375 RY*(13)Cl22 2252 0.000000038 - 17.378247101
376 RY*(14)Cl22 2253 0.000000860 - 4.560121462
377 RY*(15)Cl22 2254 0.000000342 - 4.692654337
378 RY*(16)Cl22 2255 0.000000011 - 23.114784693
379 RY*(17)Cl22 2256 0.000000029 - 23.227649387
380 RY*(18)Cl22 2257 0.000000281 - 2.419443787
381 RY*(19)Cl22 2258 0.000000000 - 207.558067071
382 RY*(20)Cl22 2259 0.000000399 - 2.363213507
383 RY*(21)Cl22 2260 0.000003298 - 0.868904857
384 RY*(22)Cl22 2261 0.000000162 - 2.400864282
385 RY*(23)Cl22 2262 0.000000331 - 4.971762889
386 RY*(24)Cl22 2263 0.000000579 - 2.266180007
387 RY*(25)Cl22 2264 0.000000030 - 23.135403488
388 RY*(26)Cl22 2265 0.000000504 - 2.266692268
389 BD*(1)C1-C2 0.016697259 - 0.431740040
390 BD*(1)C1-H13 0.007138216 - 0.407794188
391 BD*(1)C1-H14 0.013910037 - 0.401697187
392 BD*(1)C1-H15 0.005550169 - 0.409081782
393 BD*(1)C2-C3 0.024784493 - 0.594737614
394 BD*(1)C2-C8 0.024579280 - 0.595395857
395 BD*(1)C3-C4 0.014464254 - 0.600079141
396 BD*(2)C3-C4 0.359604276 - 0.046415287
397 BD*(1)C3-H12 0.015461986 - 0.449219391
398 BD*(1)C4-C5 0.043468370 - 0.557181183
399 BD*(1)C4-H11 0.013617778 - 0.457427735
400 BD*(1)C5-O6 0.023835029 - 0.494025711
401 BD*(2)C5-O6 0.691380523 - 0.007597829
402 BD*(1)C5-C7 0.042171450 - 0.558325107
403 BD*(1)C7-C8 0.014687810 - 0.599714734
404 BD*(2)C7-C8 0.358296788 - 0.047094095
405 BD*(1)C7-H10 0.013860884 - 0.454038385
406 BD*(1)C8-H9 0.015392525 - 0.450688864
407 BD*(1)C16-H17 0.013731917 - 0.468750210
408 BD*(1)C16-H18 0.016022072 - 0.466341550
409 BD*(1)C16-C19 0.085113754 - 0.383064517
410 BD*(1)C16-Cl22 0.248587039 - -0.024946926
411 BD*(1)C19-O20 0.056142863 - 0.573352555
412 BD*(2)C19-O20 0.408054636 - 0.032477404
413 BD*(1)C19-O21 0.055244422 - 0.575335873

Quote

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR