WebMO Job Summary

385060: C11H12O3 nucleophilic acyl substitution product C1 conformer 1, Natural Bond Orbitals - Gaussian

Raw Output

Save Notes

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	C11H12O3
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-652.28786969 Hartree
Dipole Moment	2.5491 Debye
Server	class (386643)
CPU time	1167.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.6704460	0.05572008086
b	0.3140813	0.01047662447
c	0.2775347	0.00925756111

Partial Charges

Atom	Symbol	Charge
1	C	-0.526458
2	C	0.501274
3	C	0.776744
4	C	0.445785
5	C	-0.061048
6	C	-0.000968
7	C	-0.277223
8	C	-0.869883
9	H	0.097099
10	H	0.091319
11	H	0.104039
12	O	-0.375248
13	C	0.266926
14	C	-0.041536
15	C	-0.481661
16	H	0.118880
17	H	0.129873
18	H	0.135012
19	H	0.132285
20	H	0.128318
21	O	-0.398351
22	H	0.132982
23	O	-0.462312
24	H	0.151889
25	H	0.141656
26	H	0.140607

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.18649
2	-	2	-	-19.12706
3	-	2	-	-19.11759
4	-	2	-	-10.31574
5	-	2	-	-10.26983
6	-	2	-	-10.25159
7	-	2	-	-10.19867
8	-	2	-	-10.19664
9	-	2	-	-10.196
10	-	2	-	-10.19556
11	-	2	-	-10.19444
12	-	2	-	-10.19068
13	-	2	-	-10.17973
14	-	2	-	-10.17092
15	-	2	-	-1.12552
16	-	2	-	-1.05217
17	-	2	-	-1.04458
18	-	2	-	-0.88236
19	-	2	-	-0.80721
20	-	2	-	-0.78656
21	-	2	-	-0.77151
22	-	2	-	-0.7449
23	-	2	-	-0.68916
24	-	2	-	-0.65231
25	-	2	-	-0.62759
26	-	2	-	-0.60074
27	-	2	-	-0.53808
28	-	2	-	-0.52741
29	-	2	-	-0.51495
30	-	2	-	-0.50644
31	-	2	-	-0.49459
32	-	2	-	-0.48055
33	-	2	-	-0.47256
34	-	2	-	-0.45575
35	-	2	-	-0.45192
36	-	2	-	-0.43847
37	-	2	-	-0.43476
38	-	2	-	-0.41626
39	-	2	-	-0.40582
40	-	2	-	-0.40062
41	-	2	-	-0.39181
42	-	2	-	-0.38651
43	-	2	-	-0.38099
44	-	2	-	-0.3735
45	-	2	-	-0.36378
46	-	2	-	-0.36297
47	-	2	-	-0.33579
48	-	2	-	-0.29774
49	-	2	-	-0.2745
50	-	2	-	-0.2668
51	-	2	-	-0.26414
52	-	0	-	-0.07332
53	-	0	-	-0.03198
54	-	0	-	-0.00847
55	-	0	-	-0.00548
56	-	0	-	0.00105
57	-	0	-	0.01544
58	-	0	-	0.01952
59	-	0	-	0.02522
60	-	0	-	0.03222
61	-	0	-	0.03386
62	-	0	-	0.04078
63	-	0	-	0.04403
64	-	0	-	0.04689
65	-	0	-	0.0556
66	-	0	-	0.0617
67	-	0	-	0.06548
68	-	0	-	0.06836
69	-	0	-	0.07531
70	-	0	-	0.0816
71	-	0	-	0.08506
72	-	0	-	0.0862
73	-	0	-	0.09002
74	-	0	-	0.10249
75	-	0	-	0.10611
76	-	0	-	0.10831
77	-	0	-	0.11126
78	-	0	-	0.12145
79	-	0	-	0.12939
80	-	0	-	0.13204
81	-	0	-	0.13537
82	-	0	-	0.13934
83	-	0	-	0.14002
84	-	0	-	0.15032
85	-	0	-	0.15059
86	-	0	-	0.16097
87	-	0	-	0.16534
88	-	0	-	0.16676
89	-	0	-	0.16944
90	-	0	-	0.17435
91	-	0	-	0.17549
92	-	0	-	0.1786
93	-	0	-	0.19395
94	-	0	-	0.1964
95	-	0	-	0.20281
96	-	0	-	0.20781
97	-	0	-	0.21026
98	-	0	-	0.21092
99	-	0	-	0.21363
100	-	0	-	0.21925
101	-	0	-	0.2195
102	-	0	-	0.2207
103	-	0	-	0.22859
104	-	0	-	0.23754
105	-	0	-	0.23889
106	-	0	-	0.24084
107	-	0	-	0.24593
108	-	0	-	0.25379
109	-	0	-	0.25813
110	-	0	-	0.26467
111	-	0	-	0.2649
112	-	0	-	0.27049
113	-	0	-	0.27264
114	-	0	-	0.28275
115	-	0	-	0.28939
116	-	0	-	0.29467
117	-	0	-	0.29822
118	-	0	-	0.30154
119	-	0	-	0.30347
120	-	0	-	0.31318
121	-	0	-	0.31516
122	-	0	-	0.3192
123	-	0	-	0.32877
124	-	0	-	0.3302
125	-	0	-	0.33512
126	-	0	-	0.35171
127	-	0	-	0.35537
128	-	0	-	0.37041
129	-	0	-	0.37318
130	-	0	-	0.3767
131	-	0	-	0.38566
132	-	0	-	0.39811
133	-	0	-	0.41049
134	-	0	-	0.41372
135	-	0	-	0.42019
136	-	0	-	0.43339
137	-	0	-	0.45377
138	-	0	-	0.46311
139	-	0	-	0.46515
140	-	0	-	0.47412
141	-	0	-	0.49047
142	-	0	-	0.49575
143	-	0	-	0.49825
144	-	0	-	0.50512
145	-	0	-	0.50692
146	-	0	-	0.51905
147	-	0	-	0.52696
148	-	0	-	0.5354
149	-	0	-	0.54046
150	-	0	-	0.54384
151	-	0	-	0.55474
152	-	0	-	0.55943
153	-	0	-	0.56181
154	-	0	-	0.57964
155	-	0	-	0.58413
156	-	0	-	0.59273
157	-	0	-	0.59811
158	-	0	-	0.60289
159	-	0	-	0.61793
160	-	0	-	0.61825
161	-	0	-	0.62782
162	-	0	-	0.63044
163	-	0	-	0.63544
164	-	0	-	0.64015
165	-	0	-	0.65388
166	-	0	-	0.66508
167	-	0	-	0.66632
168	-	0	-	0.67405
169	-	0	-	0.68198
170	-	0	-	0.68271
171	-	0	-	0.68767
172	-	0	-	0.69535
173	-	0	-	0.69967
174	-	0	-	0.70397
175	-	0	-	0.70914
176	-	0	-	0.72243
177	-	0	-	0.72367
178	-	0	-	0.7343
179	-	0	-	0.74509
180	-	0	-	0.74802
181	-	0	-	0.76301
182	-	0	-	0.76605
183	-	0	-	0.7787
184	-	0	-	0.78827
185	-	0	-	0.79884
186	-	0	-	0.80647
187	-	0	-	0.8206
188	-	0	-	0.82853
189	-	0	-	0.83724
190	-	0	-	0.84068
191	-	0	-	0.84682
192	-	0	-	0.85037
193	-	0	-	0.85989
194	-	0	-	0.86522
195	-	0	-	0.88324
196	-	0	-	0.90461
197	-	0	-	0.90846
198	-	0	-	0.9325
199	-	0	-	0.94126
200	-	0	-	0.94704
201	-	0	-	0.96445
202	-	0	-	0.99216
203	-	0	-	1.00132
204	-	0	-	1.00907
205	-	0	-	1.0301
206	-	0	-	1.03594
207	-	0	-	1.03753
208	-	0	-	1.06194
209	-	0	-	1.07414
210	-	0	-	1.09364
211	-	0	-	1.09853
212	-	0	-	1.10864
213	-	0	-	1.1184
214	-	0	-	1.12133
215	-	0	-	1.13303
216	-	0	-	1.13804
217	-	0	-	1.14721
218	-	0	-	1.14885
219	-	0	-	1.16147
220	-	0	-	1.17038
221	-	0	-	1.17716
222	-	0	-	1.18253
223	-	0	-	1.20145
224	-	0	-	1.20825
225	-	0	-	1.21757
226	-	0	-	1.21954
227	-	0	-	1.2238
228	-	0	-	1.23497
229	-	0	-	1.26881
230	-	0	-	1.27399
231	-	0	-	1.28771
232	-	0	-	1.29951
233	-	0	-	1.30768
234	-	0	-	1.31897
235	-	0	-	1.3225
236	-	0	-	1.33244
237	-	0	-	1.33815
238	-	0	-	1.34585
239	-	0	-	1.35569
240	-	0	-	1.36344
241	-	0	-	1.37472
242	-	0	-	1.38278
243	-	0	-	1.41525
244	-	0	-	1.44166
245	-	0	-	1.46165
246	-	0	-	1.46231
247	-	0	-	1.47085
248	-	0	-	1.49769
249	-	0	-	1.51035
250	-	0	-	1.52276
251	-	0	-	1.56255
252	-	0	-	1.57073
253	-	0	-	1.60776
254	-	0	-	1.62126
255	-	0	-	1.64019
256	-	0	-	1.65092
257	-	0	-	1.67616
258	-	0	-	1.68103
259	-	0	-	1.6902
260	-	0	-	1.70619
261	-	0	-	1.72321
262	-	0	-	1.72597
263	-	0	-	1.73475
264	-	0	-	1.74645
265	-	0	-	1.76847
266	-	0	-	1.77393
267	-	0	-	1.79952
268	-	0	-	1.80753
269	-	0	-	1.82162
270	-	0	-	1.84921
271	-	0	-	1.87983
272	-	0	-	1.90991
273	-	0	-	1.92148
274	-	0	-	1.92836
275	-	0	-	1.94519
276	-	0	-	1.96947
277	-	0	-	2.00763
278	-	0	-	2.01065
279	-	0	-	2.01491
280	-	0	-	2.04403
281	-	0	-	2.07478
282	-	0	-	2.09631
283	-	0	-	2.14975
284	-	0	-	2.15663
285	-	0	-	2.17363
286	-	0	-	2.20702
287	-	0	-	2.21746
288	-	0	-	2.23866
289	-	0	-	2.24944
290	-	0	-	2.26474
291	-	0	-	2.29375
292	-	0	-	2.30394
293	-	0	-	2.31699
294	-	0	-	2.34178
295	-	0	-	2.34667
296	-	0	-	2.36868
297	-	0	-	2.37263
298	-	0	-	2.40667
299	-	0	-	2.42688
300	-	0	-	2.42792
301	-	0	-	2.43543
302	-	0	-	2.4831
303	-	0	-	2.50324
304	-	0	-	2.56774
305	-	0	-	2.57507
306	-	0	-	2.58793
307	-	0	-	2.6211
308	-	0	-	2.63034
309	-	0	-	2.63949
310	-	0	-	2.64311
311	-	0	-	2.65351
312	-	0	-	2.6592
313	-	0	-	2.67805
314	-	0	-	2.68709
315	-	0	-	2.72208
316	-	0	-	2.75517
317	-	0	-	2.76341
318	-	0	-	2.78076
319	-	0	-	2.79565
320	-	0	-	2.80535
321	-	0	-	2.81526
322	-	0	-	2.82617
323	-	0	-	2.85149
324	-	0	-	2.8622
325	-	0	-	2.87365
326	-	0	-	2.91221
327	-	0	-	2.93094
328	-	0	-	2.95075
329	-	0	-	2.95485
330	-	0	-	2.96307
331	-	0	-	2.99561
332	-	0	-	3.04113
333	-	0	-	3.06948
334	-	0	-	3.09745
335	-	0	-	3.11899
336	-	0	-	3.13031
337	-	0	-	3.14939
338	-	0	-	3.18291
339	-	0	-	3.21318
340	-	0	-	3.21539
341	-	0	-	3.2299
342	-	0	-	3.25061
343	-	0	-	3.26904
344	-	0	-	3.2725
345	-	0	-	3.27934
346	-	0	-	3.29045
347	-	0	-	3.2986
348	-	0	-	3.30977
349	-	0	-	3.33388
350	-	0	-	3.34095
351	-	0	-	3.35556
352	-	0	-	3.35857
353	-	0	-	3.36385
354	-	0	-	3.36945
355	-	0	-	3.40343
356	-	0	-	3.4099
357	-	0	-	3.42534
358	-	0	-	3.43515
359	-	0	-	3.455
360	-	0	-	3.45953
361	-	0	-	3.46454
362	-	0	-	3.47203
363	-	0	-	3.48615
364	-	0	-	3.50424
365	-	0	-	3.51712
366	-	0	-	3.53391
367	-	0	-	3.5361
368	-	0	-	3.56141
369	-	0	-	3.57274
370	-	0	-	3.57516
371	-	0	-	3.59859
372	-	0	-	3.6016
373	-	0	-	3.60534
374	-	0	-	3.61576
375	-	0	-	3.62861
376	-	0	-	3.65252
377	-	0	-	3.65539
378	-	0	-	3.68289
379	-	0	-	3.68748
380	-	0	-	3.69935
381	-	0	-	3.70174
382	-	0	-	3.74097
383	-	0	-	3.75905
384	-	0	-	3.78568
385	-	0	-	3.79216
386	-	0	-	3.79707
387	-	0	-	3.81963
388	-	0	-	3.85859
389	-	0	-	3.90693
390	-	0	-	3.91491
391	-	0	-	3.92896
392	-	0	-	3.97635
393	-	0	-	3.99825
394	-	0	-	4.04222
395	-	0	-	4.06031
396	-	0	-	4.10527
397	-	0	-	4.11975
398	-	0	-	4.1911
399	-	0	-	4.20433
400	-	0	-	4.22355
401	-	0	-	4.22775
402	-	0	-	4.23901
403	-	0	-	4.29697
404	-	0	-	4.36256
405	-	0	-	4.3826
406	-	0	-	4.47333
407	-	0	-	4.52808
408	-	0	-	4.57766
409	-	0	-	4.6532
410	-	0	-	4.80133
411	-	0	-	4.90433
412	-	0	-	5.07704
413	-	0	-	5.08758
414	-	0	-	5.15022
415	-	0	-	5.28128
416	-	0	-	5.33136
417	-	0	-	5.39666
418	-	0	-	5.48817
419	-	0	-	5.86696
420	-	0	-	6.0529
421	-	0	-	6.11433
422	-	0	-	6.79618
423	-	0	-	6.81516
424	-	0	-	6.86736
425	-	0	-	6.8817
426	-	0	-	6.98555
427	-	0	-	7.00587
428	-	0	-	7.0426
429	-	0	-	7.05023
430	-	0	-	7.17593
431	-	0	-	7.22389
432	-	0	-	7.24954
433	-	0	-	7.26265
434	-	0	-	7.29755
435	-	0	-	7.42442
436	-	0	-	7.5154
437	-	0	-	23.67155
438	-	0	-	23.9103
439	-	0	-	23.93664
440	-	0	-	23.99695
441	-	0	-	24.02276
442	-	0	-	24.03851
443	-	0	-	24.0761
444	-	0	-	24.1356
445	-	0	-	24.15441
446	-	0	-	24.18816
447	-	0	-	24.19524
448	-	0	-	50.00862
449	-	0	-	50.02322
450	-	0	-	50.04981
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66669
2	C	0.56653
3	C	-0.13992
4	C	-0.18017
5	C	0.29753
6	C	-0.19812
7	C	-0.19256
8	C	-0.18071
9	H	0.20995
10	H	0.21089
11	H	0.22356
12	O	-0.56564
13	C	0.83036
14	C	-0.47816
15	C	-0.57185
16	H	0.20093
17	H	0.20653
18	H	0.20904
19	H	0.22741
20	H	0.22534
21	O	-0.58539
22	H	0.24327
23	O	-0.56205
24	H	0.22878
25	H	0.22079
26	H	0.22036

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999277539	-	-10.039615617
2	C1 Val(2S)	1.114491851	-	-0.275419124
3	C1 Ryd(3S)	0.000459546	-	0.816098233
4	C1 Ryd(4S)	0.000239840	-	1.062587244
5	C1 Ryd(5S)	0.000002107	-	23.232695017
6	C1 Val(2p)	1.123910032	-	-0.117300480
7	C1 Ryd(4p)	0.001371796	-	0.689674218
8	C1 Ryd(3p)	0.000315120	-	0.306206589
9	C1 Ryd(5p)	0.000080554	-	2.883448985
10	C1 Val(2p)	1.214841717	-	-0.113491533
11	C1 Ryd(4p)	0.002311742	-	0.730441815
12	C1 Ryd(3p)	0.000103933	-	0.366003856
13	C1 Ryd(5p)	0.000018776	-	3.035580298
14	C1 Val(2p)	1.202956834	-	-0.116860899
15	C1 Ryd(4p)	0.000170512	-	0.585113546
16	C1 Ryd(3p)	0.000029811	-	0.268908104
17	C1 Ryd(5p)	0.000028517	-	2.969188908
18	C1 Ryd(3d)	0.001207480	-	1.713350382
19	C1 Ryd(4d)	0.000152780	-	3.166890311
20	C1 Ryd(3d)	0.000375643	-	1.360470394
21	C1 Ryd(4d)	0.000095621	-	2.847670635
22	C1 Ryd(3d)	0.001747150	-	1.607906985
23	C1 Ryd(4d)	0.000052421	-	3.101546759
24	C1 Ryd(3d)	0.001264292	-	1.640112759
25	C1 Ryd(4d)	0.000079299	-	3.128486666
26	C1 Ryd(3d)	0.001054899	-	1.624323897
27	C1 Ryd(4d)	0.000045459	-	3.110789985
28	C2 Cor(1S)	1.999285003	-	-10.143628600
29	C2 Val(2S)	0.846584752	-	-0.162915042
30	C2 Ryd(3S)	0.004027576	-	0.924815916
31	C2 Ryd(4S)	0.000135357	-	2.359011006
32	C2 Ryd(5S)	0.000034686	-	20.950977963
33	C2 Val(2p)	0.998396189	-	-0.065163765
34	C2 Ryd(4p)	0.004036704	-	1.431552501
35	C2 Ryd(3p)	0.000531699	-	0.556853999
36	C2 Ryd(5p)	0.000201522	-	2.428234444
37	C2 Val(2p)	0.817665872	-	-0.013415921
38	C2 Ryd(4p)	0.016946619	-	1.073154280
39	C2 Ryd(3p)	0.000448927	-	0.515469932
40	C2 Ryd(5p)	0.000096227	-	2.741346384
41	C2 Val(2p)	0.738305755	-	-0.119043569
42	C2 Ryd(4p)	0.000992596	-	0.736044062
43	C2 Ryd(3p)	0.000417379	-	0.383065071
44	C2 Ryd(5p)	0.000187740	-	2.520301535
45	C2 Ryd(3d)	0.001971287	-	3.253693744
46	C2 Ryd(4d)	0.000047387	-	3.264072344
47	C2 Ryd(4d)	0.000415271	-	2.687666993
48	C2 Ryd(3d)	0.000067257	-	2.450800597
49	C2 Ryd(4d)	0.001205299	-	2.907587874
50	C2 Ryd(3d)	0.000089344	-	2.533780917
51	C2 Ryd(4d)	0.000969130	-	3.426499264
52	C2 Ryd(3d)	0.000058519	-	3.265228180
53	C2 Ryd(4d)	0.000241439	-	2.910935998
54	C2 Ryd(3d)	0.000112772	-	2.696474561
55	C3 Cor(1S)	1.998928172	-	-10.053059824
56	C3 Val(2S)	0.908091387	-	-0.158812397
57	C3 Ryd(3S)	0.001171175	-	1.084790047
58	C3 Ryd(4S)	0.000084423	-	4.707068795
59	C3 Ryd(5S)	0.000008163	-	18.055505127
60	C3 Val(2p)	1.085067842	-	-0.081290873
61	C3 Ryd(4p)	0.005415040	-	1.270709811
62	C3 Ryd(3p)	0.000218832	-	0.762695491
63	C3 Ryd(5p)	0.000146859	-	3.469193407
64	C3 Val(2p)	1.092382129	-	-0.078885667
65	C3 Ryd(4p)	0.006122750	-	1.324992403
66	C3 Ryd(3p)	0.000194967	-	0.679319259
67	C3 Ryd(5p)	0.000124787	-	3.510928704
68	C3 Val(2p)	1.035296466	-	-0.123018269
69	C3 Ryd(4p)	0.000819394	-	0.608918547
70	C3 Ryd(3p)	0.000254969	-	0.521028330
71	C3 Ryd(5p)	0.000036427	-	2.700855159
72	C3 Ryd(3d)	0.000829643	-	2.128505255
73	C3 Ryd(4d)	0.000784461	-	3.702985324
74	C3 Ryd(3d)	0.000407844	-	1.201310169
75	C3 Ryd(4d)	0.000199191	-	3.319324266
76	C3 Ryd(3d)	0.000287386	-	1.200312813
77	C3 Ryd(4d)	0.000187630	-	3.309240156
78	C3 Ryd(3d)	0.000991907	-	1.916831181
79	C3 Ryd(4d)	0.000639454	-	3.761232972
80	C3 Ryd(3d)	0.001170277	-	1.556936679
81	C3 Ryd(4d)	0.000057592	-	3.458229080
82	C4 Cor(1S)	1.998922539	-	-10.038867136
83	C4 Val(2S)	0.943428283	-	-0.169420121
84	C4 Ryd(4S)	0.001652432	-	1.237657351
85	C4 Ryd(3S)	0.000063812	-	1.051140408
86	C4 Ryd(5S)	0.000022739	-	21.447777545
87	C4 Val(2p)	1.060869116	-	-0.064925166
88	C4 Ryd(4p)	0.004608437	-	1.061073906
89	C4 Ryd(3p)	0.000278883	-	0.734334418
90	C4 Ryd(5p)	0.000182783	-	3.370492525
91	C4 Val(2p)	1.196870115	-	-0.081028132
92	C4 Ryd(4p)	0.006331893	-	1.193136528
93	C4 Ryd(3p)	0.000268660	-	0.511148264
94	C4 Ryd(5p)	0.000089744	-	3.504329658
95	C4 Val(2p)	0.959612863	-	-0.118908647
96	C4 Ryd(4p)	0.000857135	-	0.571627313
97	C4 Ryd(3p)	0.000402944	-	0.383286047
98	C4 Ryd(5p)	0.000025920	-	2.825919052
99	C4 Ryd(3d)	0.001094210	-	2.151313053
100	C4 Ryd(4d)	0.000334409	-	3.702551911
101	C4 Ryd(3d)	0.000346026	-	1.390965395
102	C4 Ryd(4d)	0.000148005	-	3.253551426
103	C4 Ryd(3d)	0.000656598	-	1.226412809
104	C4 Ryd(4d)	0.000048079	-	3.144973982
105	C4 Ryd(3d)	0.000772520	-	2.123652180
106	C4 Ryd(4d)	0.000725709	-	3.770274011
107	C4 Ryd(3d)	0.001513522	-	1.735360056
108	C4 Ryd(4d)	0.000046939	-	3.437985356
109	C5 Cor(1S)	1.998688166	-	-10.117766332
110	C5 Val(2S)	0.831527168	-	-0.151179439
111	C5 Ryd(3S)	0.000941230	-	1.564800687
112	C5 Ryd(4S)	0.000189388	-	2.982983802
113	C5 Ryd(5S)	0.000018298	-	18.673864274
114	C5 Val(2p)	0.814271894	-	-0.055328127
115	C5 Ryd(4p)	0.006371308	-	1.298073959
116	C5 Ryd(3p)	0.000220552	-	1.193966289
117	C5 Ryd(5p)	0.000109202	-	2.839223506
118	C5 Val(2p)	1.033436467	-	-0.071626267
119	C5 Ryd(4p)	0.004663104	-	1.261440514
120	C5 Ryd(3p)	0.000257853	-	1.148479073
121	C5 Ryd(5p)	0.000183960	-	2.726291870
122	C5 Val(2p)	1.001813022	-	-0.131796480
123	C5 Ryd(3p)	0.002927223	-	0.655168496
124	C5 Ryd(4p)	0.000170551	-	0.976351962
125	C5 Ryd(5p)	0.000110719	-	2.302272780
126	C5 Ryd(3d)	0.000956964	-	2.610257085
127	C5 Ryd(4d)	0.000742299	-	3.585293947
128	C5 Ryd(3d)	0.000780467	-	1.980351509
129	C5 Ryd(4d)	0.000319086	-	2.811542501
130	C5 Ryd(3d)	0.000404136	-	1.884610592
131	C5 Ryd(4d)	0.000238538	-	2.738618461
132	C5 Ryd(3d)	0.000983172	-	2.586299860
133	C5 Ryd(4d)	0.000679554	-	3.555995722
134	C5 Ryd(3d)	0.001052900	-	2.259511767
135	C5 Ryd(4d)	0.000414241	-	2.915665587
136	C6 Cor(1S)	1.999010670	-	-10.047842483
137	C6 Val(2S)	0.952701047	-	-0.182935380
138	C6 Ryd(3S)	0.001620623	-	1.052586826
139	C6 Ryd(4S)	0.000094859	-	1.918103573
140	C6 Ryd(5S)	0.000015034	-	20.715715523
141	C6 Val(2p)	1.144846867	-	-0.077456930
142	C6 Ryd(4p)	0.004972372	-	1.171263997
143	C6 Ryd(3p)	0.000207265	-	0.476094685
144	C6 Ryd(5p)	0.000103077	-	3.458210437
145	C6 Val(2p)	1.102422023	-	-0.074523705
146	C6 Ryd(4p)	0.004671999	-	0.976009626
147	C6 Ryd(3p)	0.000362464	-	0.537320503
148	C6 Ryd(5p)	0.000145335	-	3.406190163
149	C6 Val(2p)	0.979900221	-	-0.124630929
150	C6 Ryd(4p)	0.001073503	-	0.571809238
151	C6 Ryd(3p)	0.000330696	-	0.349338562
152	C6 Ryd(5p)	0.000034317	-	2.802077085
153	C6 Ryd(3d)	0.000818906	-	2.084582589
154	C6 Ryd(4d)	0.000723320	-	3.675388349
155	C6 Ryd(3d)	0.000564434	-	1.319607660
156	C6 Ryd(4d)	0.000117997	-	3.144147198
157	C6 Ryd(3d)	0.000435524	-	1.338332460
158	C6 Ryd(4d)	0.000076169	-	3.150849646
159	C6 Ryd(3d)	0.001003347	-	2.013232856
160	C6 Ryd(4d)	0.000361479	-	3.608730966
161	C6 Ryd(3d)	0.001447540	-	1.719749195
162	C6 Ryd(4d)	0.000058004	-	3.363132323
163	C7 Cor(1S)	1.999166903	-	-10.047913600
164	C7 Val(2S)	0.947837650	-	-0.182727212
165	C7 Ryd(3S)	0.001244417	-	1.533122780
166	C7 Ryd(4S)	0.000105409	-	1.771530179
167	C7 Ryd(5S)	0.000005728	-	20.077903167
168	C7 Val(2p)	1.055841557	-	-0.066288681
169	C7 Ryd(4p)	0.004299452	-	0.822272141
170	C7 Ryd(3p)	0.000377381	-	0.534058293
171	C7 Ryd(5p)	0.000170493	-	3.379074553
172	C7 Val(2p)	1.171902804	-	-0.073042301
173	C7 Ryd(4p)	0.006714511	-	1.150667220
174	C7 Ryd(3p)	0.000247007	-	0.349536944
175	C7 Ryd(5p)	0.000059834	-	3.426640787
176	C7 Val(2p)	0.998158276	-	-0.124157770
177	C7 Ryd(4p)	0.001043911	-	0.525111212
178	C7 Ryd(3p)	0.000347052	-	0.318742039
179	C7 Ryd(5p)	0.000027057	-	2.772390515
180	C7 Ryd(3d)	0.000812473	-	2.055010752
181	C7 Ryd(4d)	0.000392605	-	3.565006641
182	C7 Ryd(3d)	0.000339494	-	1.467845378
183	C7 Ryd(4d)	0.000148894	-	3.139502155
184	C7 Ryd(3d)	0.000368917	-	1.285357525
185	C7 Ryd(4d)	0.000074924	-	3.021053237
186	C7 Ryd(3d)	0.000691364	-	2.153366228
187	C7 Ryd(4d)	0.000829861	-	3.613547401
188	C7 Ryd(3d)	0.001287360	-	1.761422889
189	C7 Ryd(4d)	0.000067212	-	3.317396927
190	C8 Cor(1S)	1.999076104	-	-10.045954443
191	C8 Val(2S)	0.939516101	-	-0.175802583
192	C8 Ryd(3S)	0.001057627	-	1.163536776
193	C8 Ryd(4S)	0.000104060	-	1.426670245
194	C8 Ryd(5S)	0.000014372	-	21.120144247
195	C8 Val(2p)	1.154260826	-	-0.076532177
196	C8 Ryd(4p)	0.004973070	-	1.126962108
197	C8 Ryd(3p)	0.000339856	-	0.501773237
198	C8 Ryd(5p)	0.000082792	-	3.449136946
199	C8 Val(2p)	1.079159890	-	-0.063906544
200	C8 Ryd(4p)	0.004004541	-	0.926952867
201	C8 Ryd(3p)	0.000471830	-	0.699794008
202	C8 Ryd(5p)	0.000187861	-	3.381911952
203	C8 Val(2p)	0.990843049	-	-0.125763300
204	C8 Ryd(4p)	0.001258261	-	0.525946329
205	C8 Ryd(3p)	0.000441477	-	0.334261524
206	C8 Ryd(5p)	0.000026824	-	2.807342295
207	C8 Ryd(3d)	0.000632970	-	2.215429382
208	C8 Ryd(4d)	0.000515501	-	3.604579446
209	C8 Ryd(3d)	0.000418729	-	1.413411174
210	C8 Ryd(4d)	0.000109294	-	2.964739373
211	C8 Ryd(3d)	0.000279613	-	1.474542053
212	C8 Ryd(4d)	0.000112790	-	3.036773047
213	C8 Ryd(3d)	0.000790340	-	2.106507872
214	C8 Ryd(4d)	0.000626077	-	3.567325492
215	C8 Ryd(3d)	0.001304015	-	1.805352312
216	C8 Ryd(4d)	0.000098028	-	3.248541501
217	H9 Val(1S)	0.788691927	-	0.033155836
218	H9 Ryd(2S)	0.000515675	-	1.211667165
219	H9 Ryd(3S)	0.000157668	-	1.797726538
220	H9 Ryd(2p)	0.000329638	-	2.851654281
221	H9 Ryd(2p)	0.000134667	-	2.643390632
222	H9 Ryd(2p)	0.000224011	-	1.944224909
223	H10 Val(1S)	0.787711208	-	0.034088311
224	H10 Ryd(2S)	0.000583599	-	1.089544122
225	H10 Ryd(3S)	0.000153245	-	1.989689799
226	H10 Ryd(2p)	0.000056683	-	2.556551419
227	H10 Ryd(2p)	0.000401264	-	2.884359822
228	H10 Ryd(2p)	0.000203184	-	1.925995185
229	H11 Val(1S)	0.774967127	-	0.037446202
230	H11 Ryd(2S)	0.000650860	-	1.312985063
231	H11 Ryd(3S)	0.000157936	-	1.725149850
232	H11 Ryd(2p)	0.000295172	-	2.804107070
233	H11 Ryd(2p)	0.000168253	-	2.721578452
234	H11 Ryd(2p)	0.000204138	-	1.981028563
235	O12 Cor(1S)	1.999682582	-	-18.979208380
236	O12 Val(2S)	1.603053541	-	-0.898096859
237	O12 Ryd(4S)	0.000569201	-	2.212114711
238	O12 Ryd(3S)	0.000089825	-	1.221408578
239	O12 Ryd(5S)	0.000000446	-	49.424053345
240	O12 Val(2p)	1.416848188	-	-0.340469062
241	O12 Ryd(3p)	0.002735108	-	0.978929525
242	O12 Ryd(4p)	0.000570785	-	1.339189831
243	O12 Ryd(5p)	0.000083238	-	4.943899721
244	O12 Val(2p)	1.785380960	-	-0.350088563
245	O12 Ryd(3p)	0.005138374	-	0.567143218
246	O12 Ryd(4p)	0.000523577	-	1.022976821
247	O12 Ryd(5p)	0.000035138	-	5.076642649
248	O12 Val(2p)	1.735049914	-	-0.356929204
249	O12 Ryd(3p)	0.002673314	-	0.493138742
250	O12 Ryd(4p)	0.000690254	-	0.933985585
251	O12 Ryd(5p)	0.000081162	-	5.064499363
252	O12 Ryd(3d)	0.001770190	-	1.954186158
253	O12 Ryd(4d)	0.000053622	-	6.965694860
254	O12 Ryd(3d)	0.003033903	-	2.071381812
255	O12 Ryd(4d)	0.000060431	-	7.056925939
256	O12 Ryd(3d)	0.002826409	-	1.711010309
257	O12 Ryd(4d)	0.000023823	-	6.857379032
258	O12 Ryd(3d)	0.001586723	-	1.992528139
259	O12 Ryd(4d)	0.000066130	-	7.003586044
260	O12 Ryd(3d)	0.002973897	-	1.746701295
261	O12 Ryd(4d)	0.000039597	-	6.895419635
262	C13 Cor(1S)	1.999359495	-	-10.199783941
263	C13 Val(2S)	0.781991019	-	-0.159990051
264	C13 Ryd(3S)	0.004011193	-	0.809249872
265	C13 Ryd(4S)	0.000123327	-	3.296865415
266	C13 Ryd(5S)	0.000043094	-	20.022763295
267	C13 Val(2p)	0.826506157	-	-0.064925022
268	C13 Ryd(4p)	0.004805052	-	1.376816842
269	C13 Ryd(3p)	0.000439762	-	0.561467893
270	C13 Ryd(5p)	0.000153007	-	2.422143591
271	C13 Val(2p)	0.785160595	-	-0.099723331
272	C13 Ryd(4p)	0.007585657	-	0.983537727
273	C13 Ryd(3p)	0.000352247	-	0.457956961
274	C13 Ryd(5p)	0.000213275	-	2.456301191
275	C13 Val(2p)	0.736984852	-	-0.045170121
276	C13 Ryd(4p)	0.014233442	-	1.009112888
277	C13 Ryd(3p)	0.000301862	-	0.426135744
278	C13 Ryd(5p)	0.000177442	-	2.613965434
279	C13 Ryd(4d)	0.001269353	-	2.813326986
280	C13 Ryd(3d)	0.000109417	-	2.810310215
281	C13 Ryd(4d)	0.001953427	-	3.156298962
282	C13 Ryd(3d)	0.000057419	-	3.000981961
283	C13 Ryd(4d)	0.000868642	-	3.059359382
284	C13 Ryd(3d)	0.000130702	-	2.881363785
285	C13 Ryd(3d)	0.000976814	-	2.878855971
286	C13 Ryd(4d)	0.000078443	-	2.949770592
287	C13 Ryd(4d)	0.001683273	-	3.008576743
288	C13 Ryd(3d)	0.000071492	-	2.883608231
289	C14 Cor(1S)	1.999212464	-	-10.058052990
290	C14 Val(2S)	1.054437387	-	-0.263328274
291	C14 Ryd(3S)	0.001505404	-	1.051193623
292	C14 Ryd(4S)	0.000254861	-	1.069339290
293	C14 Ryd(5S)	0.000001533	-	23.017504727
294	C14 Val(2p)	1.062468598	-	-0.114074522
295	C14 Ryd(4p)	0.002265015	-	0.747050650
296	C14 Ryd(3p)	0.000350185	-	0.634249075
297	C14 Ryd(5p)	0.000172383	-	2.817774877
298	C14 Val(2p)	1.179706584	-	-0.118417700
299	C14 Ryd(4p)	0.001420111	-	0.625301846
300	C14 Ryd(3p)	0.000142443	-	0.431719277
301	C14 Ryd(5p)	0.000060389	-	2.965599484
302	C14 Val(2p)	1.167570797	-	-0.117369248
303	C14 Ryd(4p)	0.001804126	-	0.644015153
304	C14 Ryd(3p)	0.000131220	-	0.495012819
305	C14 Ryd(5p)	0.000081593	-	2.924217337
306	C14 Ryd(3d)	0.001618777	-	1.583240709
307	C14 Ryd(4d)	0.000152761	-	3.159323662
308	C14 Ryd(3d)	0.001044541	-	1.658263508
309	C14 Ryd(4d)	0.000116413	-	3.244130012
310	C14 Ryd(3d)	0.000742847	-	1.517556584
311	C14 Ryd(4d)	0.000085721	-	3.123840463
312	C14 Ryd(3d)	0.000965750	-	1.567739320
313	C14 Ryd(4d)	0.000159154	-	3.252042231
314	C14 Ryd(3d)	0.001521575	-	1.553954891
315	C14 Ryd(4d)	0.000172026	-	3.285605664
316	C15 Cor(1S)	1.999371548	-	-10.030484963
317	C15 Val(2S)	1.087043805	-	-0.258944367
318	C15 Ryd(3S)	0.001005151	-	0.732175051
319	C15 Ryd(4S)	0.000180262	-	0.962933883
320	C15 Ryd(5S)	0.000000738	-	23.134422139
321	C15 Val(2p)	1.100008493	-	-0.096437982
322	C15 Ryd(4p)	0.001701457	-	0.594671970
323	C15 Ryd(3p)	0.000233820	-	0.237054799
324	C15 Ryd(5p)	0.000086600	-	3.200441300
325	C15 Val(2p)	1.209995428	-	-0.098296660
326	C15 Ryd(4p)	0.001575927	-	0.560393270
327	C15 Ryd(3p)	0.000081835	-	0.219866660
328	C15 Ryd(5p)	0.000021964	-	3.204917362
329	C15 Val(2p)	1.164011793	-	-0.095831805
330	C15 Ryd(4p)	0.001406236	-	0.533513024
331	C15 Ryd(3p)	0.000137669	-	0.221813023
332	C15 Ryd(5p)	0.000056562	-	3.189578135
333	C15 Ryd(3d)	0.000788635	-	1.787637999
334	C15 Ryd(4d)	0.000060269	-	2.813875476
335	C15 Ryd(3d)	0.000956580	-	1.902048726
336	C15 Ryd(4d)	0.000035099	-	2.922897496
337	C15 Ryd(3d)	0.000676771	-	1.697358496
338	C15 Ryd(4d)	0.000078356	-	2.712713796
339	C15 Ryd(3d)	0.001106696	-	1.870525159
340	C15 Ryd(4d)	0.000035358	-	2.921836254
341	C15 Ryd(3d)	0.001135547	-	1.847266407
342	C15 Ryd(4d)	0.000061498	-	2.884845459
343	H16 Val(1S)	0.797881234	-	0.026855278
344	H16 Ryd(2S)	0.000633477	-	0.621848884
345	H16 Ryd(3S)	0.000098330	-	2.136027936
346	H16 Ryd(2p)	0.000209743	-	2.519270414
347	H16 Ryd(2p)	0.000132804	-	2.181748952
348	H16 Ryd(2p)	0.000109479	-	2.108120938
349	H17 Val(1S)	0.792024214	-	0.034103165
350	H17 Ryd(2S)	0.000841777	-	0.701821079
351	H17 Ryd(3S)	0.000112615	-	2.101506590
352	H17 Ryd(2p)	0.000143563	-	2.109176396
353	H17 Ryd(2p)	0.000233405	-	2.747100767
354	H17 Ryd(2p)	0.000117958	-	1.982840008
355	H18 Val(1S)	0.789517837	-	0.036283950
356	H18 Ryd(2S)	0.000832277	-	0.710702073
357	H18 Ryd(3S)	0.000111368	-	2.095825302
358	H18 Ryd(2p)	0.000132972	-	2.059090263
359	H18 Ryd(2p)	0.000119175	-	2.033652671
360	H18 Ryd(2p)	0.000243025	-	2.748512123
361	H19 Val(1S)	0.770879197	-	0.018633338
362	H19 Ryd(2S)	0.001019176	-	0.805069082
363	H19 Ryd(3S)	0.000164785	-	2.039279582
364	H19 Ryd(2p)	0.000158403	-	2.158255584
365	H19 Ryd(2p)	0.000234594	-	2.801193335
366	H19 Ryd(2p)	0.000130997	-	2.068655630
367	H20 Val(1S)	0.772953550	-	0.017494693
368	H20 Ryd(2S)	0.001028618	-	0.826471491
369	H20 Ryd(3S)	0.000163987	-	2.025555389
370	H20 Ryd(2p)	0.000141437	-	2.160591850
371	H20 Ryd(2p)	0.000115092	-	2.078293974
372	H20 Ryd(2p)	0.000260180	-	2.786968557
373	O21 Cor(1S)	1.999725092	-	-18.852122287
374	O21 Val(2S)	1.696830626	-	-0.908859270
375	O21 Ryd(4S)	0.000517800	-	1.811244055
376	O21 Ryd(3S)	0.000169237	-	1.275646567
377	O21 Ryd(5S)	0.000000218	-	49.526593004
378	O21 Val(2p)	1.804554283	-	-0.275061711
379	O21 Ryd(3p)	0.002194696	-	0.745788225
380	O21 Ryd(4p)	0.000180481	-	1.156241129
381	O21 Ryd(5p)	0.000005583	-	5.146438209
382	O21 Val(2p)	1.507939557	-	-0.286013040
383	O21 Ryd(3p)	0.000947640	-	0.591294662
384	O21 Ryd(4p)	0.000110508	-	1.152311331
385	O21 Ryd(5p)	0.000037292	-	5.176335103
386	O21 Val(2p)	1.548552218	-	-0.304310354
387	O21 Ryd(3p)	0.000653436	-	0.601737940
388	O21 Ryd(4p)	0.000120444	-	1.233697308
389	O21 Ryd(5p)	0.000066071	-	5.352376187
390	O21 Ryd(3d)	0.002080689	-	1.619457935
391	O21 Ryd(4d)	0.000028404	-	6.837199401
392	O21 Ryd(3d)	0.004351321	-	1.716892485
393	O21 Ryd(4d)	0.000053735	-	6.919824394
394	O21 Ryd(3d)	0.007180458	-	1.993766067
395	O21 Ryd(4d)	0.000021330	-	6.985421668
396	O21 Ryd(3d)	0.002236264	-	1.617153544
397	O21 Ryd(4d)	0.000015574	-	6.820436150
398	O21 Ryd(3d)	0.006787298	-	1.767420163
399	O21 Ryd(4d)	0.000030809	-	6.922913722
400	H22 Val(1S)	0.754572928	-	0.053621481
401	H22 Ryd(2S)	0.001321564	-	1.392381994
402	H22 Ryd(3S)	0.000158017	-	1.628241899
403	H22 Ryd(2p)	0.000088300	-	2.640456152
404	H22 Ryd(2p)	0.000398857	-	2.943683354
405	H22 Ryd(2p)	0.000186725	-	1.994818717
406	O23 Cor(1S)	1.999756354	-	-18.849372806
407	O23 Val(2S)	1.693349538	-	-0.892865727
408	O23 Ryd(4S)	0.000574945	-	1.872404252
409	O23 Ryd(3S)	0.000118027	-	1.283452168
410	O23 Ryd(5S)	0.000000207	-	49.493090821
411	O23 Val(2p)	1.865360272	-	-0.267852968
412	O23 Ryd(3p)	0.005056556	-	0.800515095
413	O23 Ryd(4p)	0.000075450	-	1.096867273
414	O23 Ryd(5p)	0.000006504	-	5.130394586
415	O23 Val(2p)	1.594963439	-	-0.309325005
416	O23 Ryd(3p)	0.000606988	-	0.657970926
417	O23 Ryd(4p)	0.000083142	-	1.321813262
418	O23 Ryd(5p)	0.000066193	-	5.465228713
419	O23 Val(2p)	1.381671623	-	-0.253644525
420	O23 Ryd(3p)	0.001041024	-	0.560591942
421	O23 Ryd(4p)	0.000040636	-	0.963111765
422	O23 Ryd(5p)	0.000010538	-	4.973170243
423	O23 Ryd(3d)	0.005499275	-	1.835560782
424	O23 Ryd(4d)	0.000086357	-	7.002992867
425	O23 Ryd(3d)	0.000192809	-	1.517311770
426	O23 Ryd(4d)	0.000006273	-	6.746002153
427	O23 Ryd(3d)	0.005324848	-	1.630750308
428	O23 Ryd(4d)	0.000020664	-	6.878278813
429	O23 Ryd(3d)	0.006052389	-	2.024260594
430	O23 Ryd(4d)	0.000023180	-	6.999959071
431	O23 Ryd(3d)	0.002049538	-	1.741416293
432	O23 Ryd(4d)	0.000009882	-	6.873581123
433	H24 Val(1S)	0.769268060	-	0.036483817
434	H24 Ryd(2S)	0.001380002	-	0.944069345
435	H24 Ryd(3S)	0.000094324	-	1.829381536
436	H24 Ryd(2p)	0.000166423	-	2.416017695
437	H24 Ryd(2p)	0.000197947	-	2.437342339
438	H24 Ryd(2p)	0.000115626	-	1.904935920
439	H25 Val(1S)	0.777809444	-	0.012924095
440	H25 Ryd(2S)	0.000852182	-	0.652316891
441	H25 Ryd(3S)	0.000089890	-	2.159785259
442	H25 Ryd(2p)	0.000128940	-	1.982434051
443	H25 Ryd(2p)	0.000137581	-	2.182550963
444	H25 Ryd(2p)	0.000194989	-	2.567979172
445	H26 Val(1S)	0.778233382	-	0.012192223
446	H26 Ryd(2S)	0.000853304	-	0.653834025
447	H26 Ryd(3S)	0.000089811	-	2.159717997
448	H26 Ryd(2p)	0.000145767	-	2.080095599
449	H26 Ryd(2p)	0.000147058	-	2.245482756
450	H26 Ryd(2p)	0.000170040	-	2.403185064

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(28.23%)p2.54(71.63%)d0.00(0.14%)	1.039035881	-	-0.137007369
2	BD(1)C2(C1) 2s(34.38%)p1.91(65.59%)d0.00(0.03%)	1.003347711	-	-0.137115086
3	BD(1)C1(H24) 1s(24.60%)p3.06(75.33%)d0.00(0.07%)	1.223320773	-	-0.154533120
4	BD(1)H24(C1) 24s(99.98%)p0.00(0.02%)	0.769460067	-	0.038213259
5	BD(1)C1(H25) 1s(23.58%)p3.24(76.31%)d0.00(0.11%)	1.200457720	-	-0.159163477
6	BD(1)H25(C1) 25s(99.98%)p0.00(0.02%)	0.777986447	-	0.014343445
7	BD(1)C1(H26) 1s(23.55%)p3.24(76.35%)d0.00(0.11%)	1.199697225	-	-0.159186638
8	BD(1)H26(C1) 26s(99.98%)p0.00(0.02%)	0.778411264	-	0.013606467
9	BD(1)C2(C3) 2s(34.89%)p1.86(65.06%)d0.00(0.05%)	0.979968430	-	-0.105075805
10	BD(1)C3(C2) 3s(30.64%)p2.26(69.30%)d0.00(0.06%)	1.066132899	-	-0.134167966
11	BD(1)C2(O23) 2s(30.63%)p2.26(69.27%)d0.00(0.11%)	0.694010518	-	0.023651500
12	BD(1)O23(C2) 23s(42.76%)p1.33(56.77%)d0.01(0.46%)	1.312254884	-	-0.504087869
13	BD(2)C2(O23) 2s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.731262606	-	-0.119815816
14	BD(2)O23(C2) 23s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.371863159	-	-0.254630021
15	BD(1)C3(C4) 3s(34.06%)p1.93(65.86%)d0.00(0.08%)	1.007253357	-	-0.084465293
16	BD(1)C4(C3) 4s(35.41%)p1.82(64.48%)d0.00(0.11%)	0.982160054	-	-0.066647789
17	BD(1)C3(C8) 3s(35.19%)p1.84(64.72%)d0.00(0.09%)	1.016837572	-	-0.087863562
18	BD(1)C8(C3) 8s(35.54%)p1.81(64.36%)d0.00(0.10%)	0.980503723	-	-0.068677581
19	BD(2)C3(C8) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.034175281	-	-0.123504270
20	BD(2)C8(C3) 8s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.986345829	-	-0.127552345
21	BD(1)C4(C5) 4s(35.17%)p1.84(64.70%)d0.00(0.13%)	0.992261353	-	-0.076098788
22	BD(1)C5(C4) 5s(38.19%)p1.62(61.75%)d0.00(0.06%)	1.005977245	-	-0.083820217
23	BD(2)C4(C5) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.958364864	-	-0.120312963
24	BD(2)C5(C4) 5s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.014390865	-	-0.137252481
25	BD(1)C4(H22) 4s(29.27%)p2.41(70.68%)d0.00(0.05%)	1.234225815	-	-0.152646531
26	BD(1)H22(C4) 22s(99.96%)p0.00(0.04%)	0.754909361	-	0.056756700
27	BD(1)C5(C6) 5s(38.24%)p1.61(61.70%)d0.00(0.06%)	1.010301782	-	-0.094738644
28	BD(1)C6(C5) 6s(34.61%)p1.89(65.25%)d0.00(0.13%)	0.994669155	-	-0.082235462
29	BD(1)C5(O12) 5s(23.36%)p3.27(76.50%)d0.01(0.13%)	0.655145595	-	-0.078004001
30	BD(1)O12(C5) 12s(32.73%)p2.05(67.09%)d0.01(0.17%)	1.376140942	-	-0.514990308
31	BD(1)C6(C7) 6s(36.18%)p1.76(63.71%)d0.00(0.11%)	1.002294708	-	-0.080374788
32	BD(1)C7(C6) 7s(35.51%)p1.81(64.38%)d0.00(0.11%)	0.987194684	-	-0.078101708
33	BD(2)C6(C7) 6s(0.01%)p1.00(99.95%)d0.00(0.04%)	0.975654369	-	-0.125821905
34	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.03%)	0.996667087	-	-0.126546172
35	BD(1)C6(H11) 6s(29.05%)p2.44(70.90%)d0.00(0.04%)	1.214416866	-	-0.153024506
36	BD(1)H11(C6) 11s(99.96%)p0.00(0.04%)	0.775328385	-	0.039681133
37	BD(1)C7(C8) 7s(35.93%)p1.78(63.96%)d0.00(0.11%)	0.993251766	-	-0.076233267
38	BD(1)C8(C7) 8s(35.80%)p1.79(64.10%)d0.00(0.10%)	1.000674908	-	-0.079723838
39	BD(1)C7(H10) 7s(28.44%)p2.51(71.52%)d0.00(0.04%)	1.204695465	-	-0.147975941
40	BD(1)H10(C7) 10s(99.96%)p0.00(0.04%)	0.788062509	-	0.036194692
41	BD(1)C8(H9) 8s(28.53%)p2.50(71.43%)d0.00(0.04%)	1.202800177	-	-0.148175658
42	BD(1)H9(C8) 9s(99.96%)p0.00(0.04%)	0.789050118	-	0.035396843
43	BD(1)O12(C13) 12s(30.70%)p2.25(69.06%)d0.01(0.23%)	1.421461840	-	-0.516523242
44	BD(1)C13(O12) 13s(26.71%)p2.74(73.15%)d0.01(0.15%)	0.684919745	-	-0.068398720
45	BD(1)C13(C14) 13s(39.37%)p1.54(60.59%)d0.00(0.04%)	1.006493453	-	-0.146157961
46	BD(1)C14(C13) 14s(25.50%)p2.92(74.33%)d0.01(0.17%)	1.032557041	-	-0.146019993
47	BD(1)C13(O21) 13s(33.97%)p1.94(65.92%)d0.00(0.11%)	0.701623245	-	0.017020380
48	BD(1)O21(C13) 21s(42.35%)p1.35(57.09%)d0.01(0.56%)	1.315797569	-	-0.519685151
49	BD(2)C13(O21) 13s(0.00%)p1.00(99.82%)d0.00(0.17%)	0.743685054	-	-0.138841281
50	BD(2)O21(C13) 21s(0.00%)p1.00(99.57%)d0.00(0.42%)	1.448066504	-	-0.269832167
51	BD(1)C14(C15) 14s(29.89%)p2.34(70.04%)d0.00(0.07%)	1.029107010	-	-0.139872551
52	BD(1)C15(C14) 15s(29.06%)p2.44(70.85%)d0.00(0.09%)	0.962986133	-	-0.114343060
53	BD(1)C14(H19) 14s(22.32%)p3.48(77.58%)d0.00(0.10%)	1.205442337	-	-0.156116974
54	BD(1)H19(C14) 19s(99.97%)p0.00(0.03%)	0.771088339	-	0.020422882
55	BD(1)C14(H20) 14s(22.35%)p3.47(77.55%)d0.00(0.10%)	1.204080845	-	-0.156080904
56	BD(1)H20(C14) 20s(99.97%)p0.00(0.03%)	0.773161395	-	0.019290162
57	BD(1)C15(H16) 15s(23.42%)p3.27(76.49%)d0.00(0.10%)	1.194982946	-	-0.138446459
58	BD(1)H16(C15) 16s(99.97%)p0.00(0.03%)	0.798091045	-	0.028240590
59	BD(1)C15(H17) 15s(23.76%)p3.20(76.14%)d0.00(0.10%)	1.203637704	-	-0.141290869
60	BD(1)H17(C15) 17s(99.97%)p0.00(0.03%)	0.792228081	-	0.035692611
61	BD(1)C15(H18) 15s(23.81%)p3.20(76.09%)d0.00(0.10%)	1.205974946	-	-0.141370545
62	BD(1)H18(C15) 18s(99.97%)p0.00(0.03%)	0.789720770	-	0.037869478
63	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999274548	-	-10.039638453
64	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999286279	-	-10.143468533
65	CR(1)C3 s(100.00%)	1.998929152	-	-10.053191848
66	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998924273	-	-10.039131154
67	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998693352	-	-10.117914562
68	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999012190	-	-10.048221661
69	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999169492	-	-10.048101332
70	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999078637	-	-10.046213528
71	CR(1)O12 s(100.00%)	1.999682394	-	-18.979910785
72	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999356681	-	-10.199805041
73	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999208037	-	-10.058081920
74	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999368644	-	-10.030292902
75	CR(1)O21 s(100.00%)p0.00(0.00%)	1.999723089	-	-18.853610057
76	CR(1)O23 s(100.00%)p0.00(0.00%)	1.999754628	-	-18.850700163
77	LP(1)O12 s(36.01%)p1.77(63.87%)d0.00(0.12%)	1.947763080	-	-0.567953301
78	LP(2)O12 s(0.47%)p99.99(99.36%)d0.35(0.17%)	1.807031186	-	-0.348671556
79	LP(1)O21 s(57.57%)p0.73(42.31%)d0.00(0.12%)	1.978040363	-	-0.706856230
80	LP(2)O21 s(0.03%)p99.99(99.63%)d11.80(0.34%)	1.839001811	-	-0.279740450
81	LP(1)O23 s(57.16%)p0.75(42.74%)d0.00(0.10%)	1.978984970	-	-0.693331017
82	LP(2)O23 s(0.04%)p99.99(99.68%)d7.66(0.28%)	1.892601305	-	-0.271793206
83	RY*(1)C1 s(7.22%)p12.30(88.86%)d0.54(3.92%)	0.002326364	-	0.858657417
84	RY*(2)C1 s(18.70%)p2.91(54.48%)d1.43(26.82%)	0.001075646	-	0.898792322
85	RY*(3)C1 s(21.52%)p1.29(27.73%)d2.36(50.75%)	0.000542887	-	0.958721269
86	RY*(4)C1 s(0.00%)p1.00(43.55%)d1.30(56.45%)	0.000305482	-	0.960308267
87	RY*(5)C1 s(9.06%)p4.99(45.17%)d5.05(45.77%)	0.000190042	-	1.226611278
88	RY*(6)C1 s(0.15%)p95.64(14.27%)d99.99(85.58%)	0.000176881	-	1.414080270
89	RY*(7)C1 s(15.33%)p3.35(51.38%)d2.17(33.30%)	0.000145966	-	1.906405155
90	RY*(8)C1 s(14.32%)p3.84(54.95%)d2.15(30.73%)	0.000055260	-	2.071739544
91	RY*(9)C1 s(52.61%)p0.19(9.78%)d0.72(37.62%)	0.000024949	-	0.958123146
92	RY*(10)C1 s(0.62%)p69.10(43.00%)d90.61(56.38%)	0.000026987	-	0.737699724
93	RY*(11)C1 s(0.05%)p99.99(79.59%)d99.99(20.37%)	0.000000489	-	0.544003268
94	RY*(12)C1 s(0.21%)p99.99(97.61%)d10.51(2.18%)	0.000000144	-	3.006832902
95	RY*(13)C1 s(53.36%)p0.64(33.89%)d0.24(12.75%)	0.000004606	-	1.137047097
96	RY*(14)C1 s(2.14%)p0.59(1.27%)d45.10(96.59%)	0.000001659	-	3.523161972
97	RY*(15)C1 s(3.21%)p26.97(86.53%)d3.20(10.26%)	0.000009759	-	0.441922881
98	RY*(16)C1 s(0.23%)p45.49(10.34%)d99.99(89.44%)	0.000000186	-	2.828068206
99	RY*(17)C1 s(0.39%)p99.99(96.75%)d7.36(2.86%)	0.000003325	-	2.999216079
100	RY*(18)C1 s(0.05%)p99.99(10.67%)d99.99(89.28%)	0.000000143	-	3.238466419
101	RY*(19)C1 s(98.76%)p0.01(1.14%)d0.00(0.10%)	0.000000218	-	22.766464933
102	RY*(20)C1 s(0.66%)p1.43(0.95%)d99.99(98.40%)	0.000002530	-	3.418838632
103	RY*(21)C1 s(0.66%)p64.00(42.51%)d85.55(56.82%)	0.000003920	-	1.096534672
104	RY*(22)C1 s(0.79%)p7.57(5.99%)d99.99(93.21%)	0.000001681	-	3.242641540
105	RY*(1)C2 s(12.15%)p7.22(87.72%)d0.01(0.13%)	0.015986178	-	1.016712386
106	RY*(2)C2 s(2.12%)p35.20(74.58%)d11.00(23.31%)	0.004011227	-	1.752157680
107	RY*(3)C2 s(12.45%)p3.31(41.20%)d3.72(46.34%)	0.001966907	-	2.073762574
108	RY*(4)C2 s(0.00%)p1.00(38.56%)d1.59(61.44%)	0.001405299	-	1.699188322
109	RY*(5)C2 s(28.13%)p1.28(35.88%)d1.28(35.99%)	0.000720074	-	1.692840366
110	RY*(6)C2 s(0.52%)p39.97(20.63%)d99.99(78.85%)	0.000628385	-	1.718033189
111	RY*(7)C2 s(25.80%)p1.28(32.94%)d1.60(41.26%)	0.000350749	-	2.510512875
112	RY*(8)C2 s(28.47%)p2.19(62.32%)d0.32(9.21%)	0.000247853	-	1.418983951
113	RY*(9)C2 s(13.86%)p1.95(27.00%)d4.27(59.14%)	0.000110545	-	5.233593858
114	RY*(10)C2 s(8.53%)p4.61(39.30%)d6.12(52.17%)	0.000044166	-	1.923882388
115	RY*(11)C2 s(3.34%)p15.71(52.50%)d13.22(44.16%)	0.000049828	-	2.848724934
116	RY*(12)C2 s(57.78%)p0.45(26.08%)d0.28(16.14%)	0.000027292	-	4.436252229
117	RY*(13)C2 s(6.35%)p8.26(52.45%)d6.49(41.20%)	0.000022284	-	3.804202788
118	RY*(14)C2 s(0.91%)p9.30(8.51%)d99.07(90.58%)	0.000003520	-	3.046133889
119	RY*(15)C2 s(76.46%)p0.07(5.43%)d0.24(18.11%)	0.000001488	-	13.282579870
120	RY*(16)C2 s(0.47%)p1.47(0.69%)d99.99(98.84%)	0.000000552	-	3.060936084
121	RY*(17)C2 s(0.03%)p99.99(96.98%)d99.99(3.00%)	0.000001220	-	0.404234130
122	RY*(18)C2 s(0.23%)p1.00(0.23%)d99.99(99.53%)	0.000001730	-	2.974996139
123	RY*(19)C2 s(0.22%)p99.99(99.47%)d1.45(0.31%)	0.000001328	-	2.721946036
124	RY*(20)C2 s(5.58%)p2.47(13.81%)d14.45(80.61%)	0.000009751	-	2.988529741
125	RY*(21)C2 s(0.61%)p99.99(74.88%)d40.13(24.51%)	0.000003038	-	2.328678275
126	RY*(22)C2 s(16.09%)p0.56(9.07%)d4.65(74.83%)	0.000003351	-	3.058342705
127	RY*(1)C3 s(1.91%)p47.68(91.26%)d3.57(6.83%)	0.006706309	-	1.360746723
128	RY*(2)C3 s(1.73%)p53.23(92.15%)d3.53(6.11%)	0.005046370	-	1.304903133
129	RY*(3)C3 s(56.44%)p0.18(9.88%)d0.60(33.67%)	0.001136537	-	1.601037624
130	RY*(4)C3 s(0.05%)p99.99(80.08%)d99.99(19.87%)	0.000847393	-	0.860840177
131	RY*(5)C3 s(21.30%)p0.35(7.44%)d3.34(71.25%)	0.000651440	-	1.964021798
132	RY*(6)C3 s(2.25%)p9.32(20.96%)d34.15(76.80%)	0.000586494	-	2.633605346
133	RY*(7)C3 s(0.61%)p22.47(13.69%)d99.99(85.70%)	0.000541537	-	2.454782165
134	RY*(8)C3 s(1.20%)p7.54(9.09%)d74.46(89.71%)	0.000261855	-	1.671616335
135	RY*(9)C3 s(7.97%)p5.45(43.44%)d6.10(48.60%)	0.000242020	-	2.126655984
136	RY*(10)C3 s(3.39%)p5.89(19.95%)d22.64(76.66%)	0.000148551	-	1.952283727
137	RY*(11)C3 s(2.59%)p3.26(8.44%)d34.34(88.97%)	0.000084132	-	2.987874849
138	RY*(12)C3 s(0.99%)p86.55(85.27%)d13.95(13.74%)	0.000076671	-	1.859432475
139	RY*(13)C3 s(53.71%)p0.49(26.46%)d0.37(19.83%)	0.000076628	-	4.726926365
140	RY*(14)C3 s(7.01%)p3.00(21.05%)d10.26(71.94%)	0.000058679	-	1.996528635
141	RY*(15)C3 s(27.91%)p2.14(59.68%)d0.44(12.41%)	0.000037178	-	3.067858155
142	RY*(16)C3 s(5.24%)p12.03(63.03%)d6.06(31.73%)	0.000046243	-	2.484387231
143	RY*(17)C3 s(1.19%)p48.24(57.38%)d34.83(41.43%)	0.000021548	-	2.212614733
144	RY*(18)C3 s(0.54%)p99.99(81.86%)d32.43(17.60%)	0.000009756	-	0.926141674
145	RY*(19)C3 s(0.01%)p1.00(98.89%)d0.01(1.11%)	0.000000236	-	2.721489440
146	RY*(20)C3 s(0.74%)p10.71(7.92%)d99.99(91.34%)	0.000004714	-	2.673543077
147	RY*(21)C3 s(98.36%)p0.01(1.22%)d0.00(0.41%)	0.000004304	-	17.174299893
148	RY*(22)C3 s(4.96%)p0.20(1.01%)d18.98(94.04%)	0.000002313	-	3.477449349
149	RY*(1)C4 s(0.11%)p99.99(91.89%)d70.93(8.00%)	0.006150551	-	1.273925448
150	RY*(2)C4 s(0.11%)p99.99(94.40%)d48.97(5.49%)	0.003947162	-	1.140291203
151	RY*(3)C4 s(62.91%)p0.12(7.35%)d0.47(29.74%)	0.001197756	-	1.816167095
152	RY*(4)C4 s(0.53%)p99.99(82.89%)d31.42(16.58%)	0.000848323	-	0.576271365
153	RY*(5)C4 s(0.75%)p22.24(16.72%)d99.99(82.53%)	0.000480948	-	2.128744072
154	RY*(6)C4 s(3.72%)p6.16(22.90%)d19.73(73.38%)	0.000378243	-	2.691111589
155	RY*(7)C4 s(25.07%)p0.62(15.54%)d2.37(59.38%)	0.000357922	-	1.682189517
156	RY*(8)C4 s(10.15%)p5.45(55.32%)d3.40(34.53%)	0.000235369	-	1.303440803
157	RY*(9)C4 s(0.75%)p69.10(51.98%)d62.84(47.27%)	0.000154685	-	1.589860654
158	RY*(10)C4 s(1.24%)p26.09(32.35%)d53.58(66.42%)	0.000147558	-	1.872254956
159	RY*(11)C4 s(13.08%)p4.32(56.52%)d2.32(30.40%)	0.000105282	-	1.383005782
160	RY*(12)C4 s(2.72%)p21.30(57.96%)d14.44(39.31%)	0.000061708	-	1.555301415
161	RY*(13)C4 s(8.12%)p8.43(68.40%)d2.89(23.49%)	0.000061650	-	4.464465415
162	RY*(14)C4 s(43.61%)p0.67(29.31%)d0.62(27.08%)	0.000046705	-	2.178787164
163	RY*(15)C4 s(7.71%)p7.25(55.89%)d4.72(36.40%)	0.000015390	-	1.493607653
164	RY*(16)C4 s(8.16%)p3.82(31.15%)d7.44(60.69%)	0.000019583	-	3.632886722
165	RY*(17)C4 s(0.62%)p99.99(96.26%)d5.08(3.12%)	0.000002783	-	2.782489796
166	RY*(18)C4 s(22.06%)p0.40(8.74%)d3.14(69.20%)	0.000011501	-	2.816679127
167	RY*(19)C4 s(86.76%)p0.13(11.07%)d0.03(2.17%)	0.000005391	-	19.020555997
168	RY*(20)C4 s(0.40%)p7.47(3.00%)d99.99(96.60%)	0.000000519	-	3.273351811
169	RY*(21)C4 s(0.76%)p10.61(8.07%)d99.99(91.17%)	0.000006731	-	1.796061124
170	RY*(22)C4 s(0.80%)p3.12(2.50%)d99.99(96.70%)	0.000002197	-	3.339202508
171	RY*(1)C5 s(0.33%)p99.99(93.17%)d19.65(6.50%)	0.006014804	-	1.269076479
172	RY*(2)C5 s(0.85%)p99.99(96.12%)d3.59(3.03%)	0.004343248	-	1.270910728
173	RY*(3)C5 s(22.58%)p1.97(44.51%)d1.46(32.92%)	0.002039578	-	1.251470690
174	RY*(4)C5 s(9.70%)p5.72(55.53%)d3.58(34.77%)	0.001470655	-	1.361298012
175	RY*(5)C5 s(0.88%)p22.90(20.17%)d89.67(78.95%)	0.001130724	-	2.665146885
176	RY*(6)C5 s(19.12%)p0.35(6.75%)d3.88(74.14%)	0.000804557	-	2.321998966
177	RY*(7)C5 s(0.25%)p40.29(10.12%)d99.99(89.63%)	0.000526017	-	2.785737988
178	RY*(8)C5 s(8.97%)p1.46(13.13%)d8.68(77.90%)	0.000497601	-	2.494536346
179	RY*(9)C5 s(0.75%)p9.79(7.39%)d99.99(91.86%)	0.000345785	-	2.317138931
180	RY*(10)C5 s(41.95%)p0.20(8.42%)d1.18(49.63%)	0.000279057	-	2.079505927
181	RY*(11)C5 s(9.14%)p1.84(16.80%)d8.10(74.06%)	0.000133503	-	3.187268395
182	RY*(12)C5 s(27.48%)p1.26(34.52%)d1.38(38.00%)	0.000099147	-	3.570164729
183	RY*(13)C5 s(8.69%)p6.80(59.06%)d3.71(32.25%)	0.000072352	-	3.491090868
184	RY*(14)C5 s(3.79%)p18.67(70.72%)d6.73(25.49%)	0.000055360	-	1.778836387
185	RY*(15)C5 s(15.61%)p2.48(38.75%)d2.92(45.65%)	0.000059192	-	2.559362116
186	RY*(16)C5 s(27.33%)p2.38(64.94%)d0.28(7.72%)	0.000022688	-	0.897721875
187	RY*(17)C5 s(5.12%)p14.39(73.67%)d4.14(21.21%)	0.000018534	-	3.055212711
188	RY*(18)C5 s(1.03%)p36.32(37.23%)d60.24(61.75%)	0.000022100	-	1.918847050
189	RY*(19)C5 s(0.36%)p99.99(89.39%)d28.55(10.26%)	0.000003885	-	2.580092071
190	RY*(20)C5 s(11.94%)p2.65(31.69%)d4.72(56.36%)	0.000010603	-	2.675238921
191	RY*(21)C5 s(83.05%)p0.12(9.90%)d0.08(7.04%)	0.000006982	-	15.615717621
192	RY*(22)C5 s(1.28%)p14.16(18.13%)d62.94(80.59%)	0.000006249	-	3.388723805
193	RY*(1)C6 s(0.07%)p99.99(87.94%)d99.99(11.99%)	0.005399814	-	1.321683094
194	RY*(2)C6 s(5.31%)p17.36(92.13%)d0.48(2.56%)	0.002816880	-	1.182287651
195	RY*(3)C6 s(34.29%)p1.03(35.40%)d0.88(30.31%)	0.001221905	-	1.236775027
196	RY*(4)C6 s(15.25%)p3.31(50.50%)d2.25(34.25%)	0.000959352	-	1.067314671
197	RY*(5)C6 s(2.87%)p3.41(9.80%)d30.40(87.33%)	0.000439636	-	2.368636001
198	RY*(6)C6 s(17.33%)p2.68(46.47%)d2.09(36.20%)	0.000378073	-	1.627784845
199	RY*(7)C6 s(22.23%)p0.62(13.89%)d2.87(63.89%)	0.000272610	-	1.561948964
200	RY*(8)C6 s(30.64%)p1.39(42.58%)d0.87(26.78%)	0.000150087	-	2.452199143
201	RY*(9)C6 s(2.35%)p13.98(32.79%)d27.66(64.87%)	0.000129163	-	1.780068457
202	RY*(10)C6 s(8.52%)p5.98(50.95%)d4.76(40.53%)	0.000073044	-	1.561847569
203	RY*(11)C6 s(16.35%)p2.28(37.24%)d2.84(46.41%)	0.000050162	-	2.490290153
204	RY*(12)C6 s(0.74%)p22.31(16.58%)d99.99(82.68%)	0.000059558	-	3.633837769
205	RY*(13)C6 s(5.88%)p13.34(78.41%)d2.67(15.71%)	0.000044091	-	1.222720771
206	RY*(14)C6 s(20.99%)p2.57(53.92%)d1.19(25.09%)	0.000029028	-	1.801288664
207	RY*(15)C6 s(7.39%)p7.57(55.89%)d4.97(36.72%)	0.000014514	-	2.739945424
208	RY*(16)C6 s(3.79%)p1.71(6.48%)d23.70(89.73%)	0.000006372	-	2.454852076
209	RY*(17)C6 s(87.82%)p0.13(11.01%)d0.01(1.17%)	0.000002155	-	19.168318633
210	RY*(18)C6 s(3.09%)p4.69(14.50%)d26.68(82.41%)	0.000004338	-	2.520378975
211	RY*(19)C6 s(5.75%)p15.19(87.34%)d1.20(6.91%)	0.000003139	-	2.726029858
212	RY*(20)C6 s(3.19%)p11.64(37.08%)d18.75(59.73%)	0.000008996	-	2.730559288
213	RY*(21)C6 s(5.75%)p6.38(36.71%)d10.01(57.54%)	0.000007115	-	1.745596506
214	RY*(22)C6 s(0.57%)p4.49(2.55%)d99.99(96.88%)	0.000001771	-	3.440398819
215	RY*(1)C7 s(0.14%)p99.99(88.17%)d84.36(11.70%)	0.006281614	-	1.237879611
216	RY*(2)C7 s(0.09%)p99.99(99.73%)d1.97(0.18%)	0.002223342	-	1.278717961
217	RY*(3)C7 s(2.23%)p33.54(74.74%)d10.33(23.03%)	0.000777904	-	0.531724216
218	RY*(4)C7 s(55.38%)p0.16(8.60%)d0.65(36.02%)	0.000658306	-	2.051635445
219	RY*(5)C7 s(0.50%)p83.60(42.16%)d99.99(57.33%)	0.000528325	-	1.760927432
220	RY*(6)C7 s(0.42%)p11.71(4.92%)d99.99(94.66%)	0.000443633	-	2.441723503
221	RY*(7)C7 s(45.25%)p0.31(13.94%)d0.90(40.81%)	0.000211095	-	2.479536513
222	RY*(8)C7 s(3.36%)p6.09(20.48%)d22.65(76.16%)	0.000139626	-	1.789585953
223	RY*(9)C7 s(35.98%)p0.58(20.82%)d1.20(43.21%)	0.000097405	-	1.727154238
224	RY*(10)C7 s(16.71%)p1.69(28.27%)d3.29(55.01%)	0.000062392	-	1.626571697
225	RY*(11)C7 s(0.80%)p87.70(70.03%)d36.53(29.17%)	0.000047196	-	2.758957566
226	RY*(12)C7 s(0.17%)p75.06(13.06%)d99.99(86.77%)	0.000020192	-	1.512426975
227	RY*(13)C7 s(1.55%)p18.63(28.93%)d44.76(69.52%)	0.000028390	-	2.463780527
228	RY*(14)C7 s(0.21%)p99.99(43.84%)d99.99(55.95%)	0.000015194	-	1.332913002
229	RY*(15)C7 s(8.71%)p8.60(74.91%)d1.88(16.38%)	0.000020386	-	1.345383070
230	RY*(16)C7 s(0.15%)p99.99(91.94%)d52.80(7.91%)	0.000002244	-	2.684083085
231	RY*(17)C7 s(94.43%)p0.02(1.46%)d0.04(4.12%)	0.000002321	-	19.757377215
232	RY*(18)C7 s(24.46%)p0.28(6.92%)d2.81(68.62%)	0.000011006	-	2.776281561
233	RY*(19)C7 s(0.07%)p15.54(1.11%)d99.99(98.82%)	0.000000163	-	3.321367649
234	RY*(20)C7 s(5.46%)p15.59(85.06%)d1.74(9.48%)	0.000006625	-	2.793481413
235	RY*(21)C7 s(0.13%)p99.99(75.13%)d99.99(24.74%)	0.000006082	-	1.189407442
236	RY*(22)C7 s(3.92%)p1.52(5.96%)d22.98(90.12%)	0.000000607	-	3.162471746
237	RY*(1)C8 s(0.81%)p99.99(90.64%)d10.57(8.55%)	0.005652812	-	1.308522393
238	RY*(2)C8 s(2.05%)p46.65(95.61%)d1.14(2.34%)	0.001870216	-	1.441212076
239	RY*(3)C8 s(0.47%)p99.99(79.89%)d41.55(19.64%)	0.001089274	-	0.487799491
240	RY*(4)C8 s(16.27%)p1.23(20.04%)d3.92(63.69%)	0.000768775	-	1.907439220
241	RY*(5)C8 s(28.79%)p1.37(39.49%)d1.10(31.72%)	0.000573433	-	1.617155563
242	RY*(6)C8 s(2.05%)p1.24(2.55%)d46.52(95.40%)	0.000420781	-	2.732154829
243	RY*(7)C8 s(13.98%)p1.68(23.43%)d4.48(62.59%)	0.000259207	-	1.530935678
244	RY*(8)C8 s(30.21%)p1.43(43.13%)d0.88(26.66%)	0.000157330	-	2.379883124
245	RY*(9)C8 s(28.56%)p0.28(7.90%)d2.22(63.54%)	0.000153443	-	1.520729230
246	RY*(10)C8 s(1.78%)p19.16(34.11%)d36.01(64.11%)	0.000093702	-	0.965847638
247	RY*(11)C8 s(16.61%)p3.24(53.78%)d1.78(29.60%)	0.000075996	-	1.652785601
248	RY*(12)C8 s(17.65%)p1.36(24.08%)d3.30(58.27%)	0.000044115	-	2.990735688
249	RY*(13)C8 s(4.59%)p7.60(34.85%)d13.20(60.56%)	0.000041693	-	3.389847231
250	RY*(14)C8 s(2.67%)p26.89(71.73%)d9.60(25.60%)	0.000039550	-	0.574195208
251	RY*(15)C8 s(5.03%)p13.81(69.49%)d5.06(25.48%)	0.000026575	-	3.634865180
252	RY*(16)C8 s(25.81%)p1.92(49.54%)d0.96(24.65%)	0.000018194	-	1.722494133
253	RY*(17)C8 s(17.09%)p2.13(36.40%)d2.72(46.51%)	0.000012528	-	3.212476422
254	RY*(18)C8 s(0.12%)p64.71(7.68%)d99.99(92.20%)	0.000000444	-	1.902836701
255	RY*(19)C8 s(85.19%)p0.12(9.94%)d0.06(4.87%)	0.000001678	-	18.605579599
256	RY*(20)C8 s(0.03%)p99.99(5.71%)d99.99(94.26%)	0.000000342	-	2.977560792
257	RY*(21)C8 s(0.26%)p99.99(97.85%)d7.35(1.89%)	0.000000240	-	2.872475983
258	RY*(22)C8 s(0.12%)p19.12(2.29%)d99.99(97.59%)	0.000002294	-	3.456486308
259	RY*(1)H9 s(98.44%)p0.02(1.56%)	0.000523580	-	1.279157140
260	RY*(2)H9 s(0.05%)p99.99(99.95%)	0.000218975	-	1.915762580
261	RY*(3)H9 s(92.98%)p0.08(7.02%)	0.000166643	-	2.002037994
262	RY*(4)H9 s(2.76%)p35.18(97.24%)	0.000061195	-	2.640741731
263	RY*(5)H9 s(5.82%)p16.20(94.18%)	0.000033075	-	2.608723074
264	RY*(1)H10 s(99.17%)p0.01(0.83%)	0.000588458	-	1.149629847
265	RY*(2)H10 s(0.33%)p99.99(99.67%)	0.000206877	-	1.905649681
266	RY*(3)H10 s(92.79%)p0.08(7.21%)	0.000162354	-	2.141753237
267	RY*(4)H10 s(7.74%)p11.92(92.26%)	0.000040896	-	2.672593110
268	RY*(5)H10 s(0.01%)p1.00(99.99%)	0.000048091	-	2.574408091
269	RY*(1)H11 s(99.58%)p0.00(0.42%)	0.000653714	-	1.337858218
270	RY*(2)H11 s(3.89%)p24.72(96.11%)	0.000208121	-	1.978069803
271	RY*(3)H11 s(88.99%)p0.12(11.01%)	0.000164933	-	1.920739262
272	RY*(4)H11 s(3.91%)p24.60(96.09%)	0.000046368	-	2.634405225
273	RY*(5)H11 s(3.68%)p26.17(96.32%)	0.000041964	-	2.671541560
274	RY*(1)O12 s(0.80%)p99.99(97.79%)d1.75(1.41%)	0.005295257	-	0.634362890
275	RY*(2)O12 s(4.79%)p19.21(91.93%)d0.69(3.29%)	0.003902226	-	0.775639302
276	RY*(3)O12 s(6.53%)p12.84(83.90%)d1.46(9.57%)	0.001717438	-	0.885849190
277	RY*(4)O12 s(11.63%)p6.26(72.83%)d1.34(15.54%)	0.000928771	-	1.305006800
278	RY*(5)O12 s(6.34%)p9.26(58.72%)d5.51(34.94%)	0.000436887	-	1.974177424
279	RY*(6)O12 s(13.64%)p2.40(32.69%)d3.94(53.67%)	0.000355594	-	2.260467264
280	RY*(7)O12 s(36.41%)p1.01(36.88%)d0.73(26.71%)	0.000223989	-	1.934888961
281	RY*(8)O12 s(3.41%)p15.90(54.27%)d12.40(42.32%)	0.000223723	-	1.799821861
282	RY*(9)O12 s(10.83%)p2.03(21.97%)d6.20(67.20%)	0.000140840	-	2.398622559
283	RY*(10)O12 s(6.41%)p4.10(26.23%)d10.52(67.36%)	0.000117951	-	1.929545252
284	RY*(11)O12 s(2.68%)p3.97(10.63%)d32.37(86.69%)	0.000084395	-	2.334923590
285	RY*(12)O12 s(14.83%)p2.28(33.77%)d3.47(51.40%)	0.000051249	-	3.630078938
286	RY*(13)O12 s(15.49%)p3.43(53.19%)d2.02(31.32%)	0.000037550	-	4.759764025
287	RY*(14)O12 s(5.56%)p3.13(17.41%)d13.84(77.02%)	0.000008781	-	4.578267717
288	RY*(15)O12 s(57.78%)p0.22(12.63%)d0.51(29.59%)	0.000012521	-	2.253570292
289	RY*(16)O12 s(0.38%)p29.09(10.94%)d99.99(88.69%)	0.000007882	-	5.957150203
290	RY*(17)O12 s(99.79%)p0.00(0.13%)d0.00(0.08%)	0.000000079	-	49.552672122
291	RY*(18)O12 s(0.53%)p4.60(2.42%)d99.99(97.05%)	0.000001145	-	6.231163318
292	RY*(19)O12 s(1.52%)p56.01(85.38%)d8.59(13.10%)	0.000005152	-	4.567653351
293	RY*(20)O12 s(0.13%)p30.82(4.14%)d99.99(95.72%)	0.000002558	-	6.452677301
294	RY*(21)O12 s(0.59%)p99.99(89.28%)d17.17(10.13%)	0.000005377	-	4.632953591
295	RY*(22)O12 s(0.01%)p99.99(3.47%)d99.99(96.52%)	0.000001524	-	6.686796485
296	RY*(1)C13 s(8.47%)p10.79(91.40%)d0.02(0.14%)	0.019224036	-	1.052465228
297	RY*(2)C13 s(7.78%)p9.72(75.70%)d2.12(16.52%)	0.005239129	-	1.607363566
298	RY*(3)C13 s(0.12%)p99.99(17.25%)d99.99(82.63%)	0.002606194	-	2.304309782
299	RY*(4)C13 s(3.55%)p5.05(17.92%)d22.14(78.53%)	0.002362129	-	2.844358743
300	RY*(5)C13 s(0.13%)p99.99(68.86%)d99.99(31.00%)	0.001369955	-	1.192645644
301	RY*(6)C13 s(5.65%)p3.56(20.14%)d13.13(74.21%)	0.001054525	-	2.367196096
302	RY*(7)C13 s(66.13%)p0.47(30.88%)d0.05(2.99%)	0.000760762	-	0.844913409
303	RY*(8)C13 s(2.74%)p11.53(31.54%)d24.03(65.72%)	0.000299245	-	1.782400651
304	RY*(9)C13 s(4.54%)p14.64(66.48%)d6.38(28.98%)	0.000208167	-	1.271002455
305	RY*(10)C13 s(54.68%)p0.64(35.13%)d0.19(10.19%)	0.000134365	-	5.841718864
306	RY*(11)C13 s(18.29%)p2.27(41.51%)d2.20(40.20%)	0.000104139	-	4.051179779
307	RY*(12)C13 s(4.99%)p16.24(81.12%)d2.78(13.88%)	0.000071141	-	1.743857902
308	RY*(13)C13 s(17.16%)p3.34(57.30%)d1.49(25.54%)	0.000062574	-	1.195617501
309	RY*(14)C13 s(1.82%)p1.08(1.96%)d52.98(96.22%)	0.000007399	-	3.013989337
310	RY*(15)C13 s(74.25%)p0.04(3.13%)d0.30(22.62%)	0.000004393	-	12.840270830
311	RY*(16)C13 s(0.90%)p3.88(3.48%)d99.99(95.63%)	0.000004628	-	3.023929812
312	RY*(17)C13 s(5.37%)p14.41(77.37%)d3.21(17.26%)	0.000013617	-	3.764834201
313	RY*(18)C13 s(17.55%)p0.20(3.53%)d4.50(78.92%)	0.000004106	-	2.851187173
314	RY*(19)C13 s(0.86%)p99.99(89.46%)d11.22(9.68%)	0.000013088	-	2.957553028
315	RY*(20)C13 s(1.28%)p1.70(2.18%)d75.48(96.54%)	0.000006065	-	3.264806947
316	RY*(21)C13 s(1.40%)p59.76(83.67%)d10.66(14.93%)	0.000005092	-	2.843576746
317	RY*(22)C13 s(2.30%)p0.22(0.51%)d42.34(97.20%)	0.000007530	-	3.186182146
318	RY*(1)C14 s(3.71%)p23.83(88.36%)d2.14(7.93%)	0.002814149	-	0.981111412
319	RY*(2)C14 s(0.14%)p99.99(85.03%)d99.99(14.83%)	0.001506417	-	0.944573627
320	RY*(3)C14 s(2.50%)p31.67(79.16%)d7.34(18.35%)	0.001268205	-	0.782849779
321	RY*(4)C14 s(63.34%)p0.23(14.53%)d0.35(22.14%)	0.000735626	-	1.479926895
322	RY*(5)C14 s(14.64%)p3.67(53.80%)d2.16(31.56%)	0.000522822	-	1.117284830
323	RY*(6)C14 s(4.02%)p1.90(7.65%)d21.95(88.32%)	0.000255366	-	1.029968545
324	RY*(7)C14 s(4.63%)p4.51(20.88%)d16.09(74.49%)	0.000193857	-	1.145389452
325	RY*(8)C14 s(30.93%)p0.34(10.38%)d1.90(58.69%)	0.000169369	-	2.224683757
326	RY*(9)C14 s(0.39%)p33.40(12.93%)d99.99(86.68%)	0.000114170	-	2.840575431
327	RY*(10)C14 s(8.67%)p7.57(65.64%)d2.96(25.68%)	0.000093115	-	2.680487300
328	RY*(11)C14 s(7.35%)p5.48(40.23%)d7.13(52.42%)	0.000044006	-	1.360184938
329	RY*(12)C14 s(28.93%)p2.36(68.24%)d0.10(2.82%)	0.000005697	-	2.144497606
330	RY*(13)C14 s(2.11%)p20.50(43.24%)d25.90(54.65%)	0.000004650	-	1.723447699
331	RY*(14)C14 s(13.70%)p2.39(32.80%)d3.91(53.50%)	0.000009044	-	2.321578782
332	RY*(15)C14 s(1.16%)p60.99(71.00%)d23.91(27.83%)	0.000003531	-	0.916151382
333	RY*(16)C14 s(2.98%)p24.30(72.44%)d8.25(24.58%)	0.000005888	-	2.943731727
334	RY*(17)C14 s(99.66%)p0.00(0.10%)d0.00(0.24%)	0.000000763	-	22.793217599
335	RY*(18)C14 s(0.60%)p5.84(3.50%)d99.99(95.91%)	0.000001111	-	3.335579957
336	RY*(19)C14 s(2.92%)p8.87(25.87%)d24.42(71.21%)	0.000005474	-	1.723495988
337	RY*(20)C14 s(3.38%)p7.17(24.21%)d21.44(72.41%)	0.000006070	-	2.699524458
338	RY*(21)C14 s(3.12%)p23.64(73.68%)d7.45(23.20%)	0.000008306	-	1.037996971
339	RY*(22)C14 s(1.07%)p6.40(6.82%)d86.45(92.11%)	0.000001752	-	3.127346673
340	RY*(1)C15 s(4.53%)p20.49(92.82%)d0.59(2.65%)	0.002717198	-	0.755298543
341	RY*(2)C15 s(0.03%)p99.99(86.66%)d99.99(13.31%)	0.001046368	-	0.901439846
342	RY*(3)C15 s(27.74%)p2.14(59.43%)d0.46(12.83%)	0.000437543	-	1.602326331
343	RY*(4)C15 s(13.16%)p2.94(38.72%)d3.66(48.12%)	0.000274842	-	1.431604587
344	RY*(5)C15 s(52.53%)p0.31(16.22%)d0.59(31.25%)	0.000170678	-	1.144586424
345	RY*(6)C15 s(2.48%)p16.11(39.98%)d23.18(57.54%)	0.000111896	-	1.070225559
346	RY*(7)C15 s(0.43%)p43.66(18.90%)d99.99(80.67%)	0.000063400	-	0.936080825
347	RY*(8)C15 s(20.94%)p0.44(9.31%)d3.33(69.74%)	0.000047683	-	1.315075679
348	RY*(9)C15 s(2.46%)p38.29(94.06%)d1.42(3.48%)	0.000001586	-	3.113995116
349	RY*(10)C15 s(44.12%)p0.40(17.51%)d0.87(38.38%)	0.000003551	-	1.004187972
350	RY*(11)C15 s(2.15%)p37.93(81.59%)d7.56(16.26%)	0.000003678	-	0.345921643
351	RY*(12)C15 s(8.30%)p10.73(89.04%)d0.32(2.67%)	0.000002178	-	2.397306743
352	RY*(13)C15 s(3.08%)p28.43(87.57%)d3.03(9.35%)	0.000008819	-	0.509721616
353	RY*(14)C15 s(1.49%)p4.21(6.29%)d61.69(92.21%)	0.000001316	-	2.962561270
354	RY*(15)C15 s(6.25%)p9.04(56.54%)d5.95(37.20%)	0.000003669	-	2.179239175
355	RY*(16)C15 s(0.02%)p99.99(6.48%)d99.99(93.50%)	0.000000974	-	3.150767262
356	RY*(17)C15 s(99.64%)p0.00(0.06%)d0.00(0.30%)	0.000000260	-	23.055728371
357	RY*(18)C15 s(0.98%)p2.23(2.18%)d98.91(96.84%)	0.000001037	-	3.229285488
358	RY*(19)C15 s(4.80%)p12.48(59.86%)d7.37(35.34%)	0.000001437	-	1.160614090
359	RY*(20)C15 s(0.98%)p1.97(1.93%)d99.28(97.09%)	0.000000963	-	3.397066315
360	RY*(21)C15 s(2.18%)p13.52(29.49%)d31.32(68.33%)	0.000003676	-	1.884552449
361	RY*(22)C15 s(1.65%)p3.50(5.79%)d56.02(92.56%)	0.000000971	-	2.590948635
362	RY*(1)H16 s(95.09%)p0.05(4.91%)	0.000664772	-	0.764920680
363	RY*(2)H16 s(51.66%)p0.94(48.34%)	0.000136344	-	2.048473043
364	RY*(3)H16 s(0.01%)p99.99(99.99%)	0.000102057	-	1.932749284
365	RY*(4)H16 s(48.92%)p1.04(51.08%)	0.000058878	-	2.115540340
366	RY*(5)H16 s(4.35%)p22.00(95.65%)	0.000011972	-	2.703948464
367	RY*(1)H17 s(96.91%)p0.03(3.09%)	0.000867445	-	0.782783518
368	RY*(2)H17 s(45.89%)p1.18(54.11%)	0.000160692	-	2.021236012
369	RY*(3)H17 s(1.64%)p60.02(98.36%)	0.000115442	-	1.991942951
370	RY*(4)H17 s(53.39%)p0.87(46.61%)	0.000071630	-	2.117105283
371	RY*(5)H17 s(2.20%)p44.53(97.80%)	0.000030242	-	2.727787628
372	RY*(1)H18 s(96.97%)p0.03(3.03%)	0.000857067	-	0.790535939
373	RY*(2)H18 s(45.02%)p1.22(54.98%)	0.000160086	-	2.020989524
374	RY*(3)H18 s(2.68%)p36.27(97.32%)	0.000117335	-	1.998904529
375	RY*(4)H18 s(52.95%)p0.89(47.05%)	0.000070498	-	2.120602572
376	RY*(5)H18 s(2.39%)p40.78(97.61%)	0.000030898	-	2.715164339
377	RY*(1)H19 s(97.42%)p0.03(2.58%)	0.001046166	-	0.871685359
378	RY*(2)H19 s(55.48%)p0.80(44.52%)	0.000220915	-	2.040339286
379	RY*(3)H19 s(15.86%)p5.30(84.14%)	0.000106813	-	2.071709483
380	RY*(4)H19 s(29.42%)p2.40(70.58%)	0.000090024	-	2.099966031
381	RY*(5)H19 s(1.85%)p52.97(98.15%)	0.000034895	-	2.786963509
382	RY*(1)H20 s(97.57%)p0.02(2.43%)	0.001054555	-	0.891559815
383	RY*(2)H20 s(54.67%)p0.83(45.33%)	0.000225101	-	2.035866747
384	RY*(3)H20 s(39.52%)p1.53(60.48%)	0.000093260	-	2.085621965
385	RY*(4)H20 s(6.03%)p15.57(93.97%)	0.000094685	-	2.049065306
386	RY*(5)H20 s(2.24%)p43.68(97.76%)	0.000033867	-	2.813971961
387	RY*(1)O21 s(5.80%)p15.88(92.06%)d0.37(2.14%)	0.002286646	-	0.953647197
388	RY*(2)O21 s(0.33%)p99.99(90.17%)d28.55(9.50%)	0.001078028	-	0.721494563
389	RY*(3)O21 s(40.23%)p1.33(53.57%)d0.15(6.20%)	0.000492229	-	2.006203597
390	RY*(4)O21 s(41.16%)p1.12(45.98%)d0.31(12.86%)	0.000305745	-	0.962461112
391	RY*(5)O21 s(5.79%)p1.34(7.74%)d14.95(86.47%)	0.000170108	-	2.229009980
392	RY*(6)O21 s(2.51%)p9.03(22.70%)d29.76(74.78%)	0.000125513	-	2.055850762
393	RY*(7)O21 s(3.41%)p26.80(91.42%)d1.52(5.17%)	0.000092162	-	1.324685276
394	RY*(8)O21 s(0.27%)p73.72(19.80%)d99.99(79.93%)	0.000089354	-	1.661534727
395	RY*(9)O21 s(15.29%)p5.20(79.55%)d0.34(5.17%)	0.000055718	-	2.678214255
396	RY*(10)O21 s(1.67%)p40.38(67.39%)d18.54(30.94%)	0.000029337	-	1.744335843
397	RY*(11)O21 s(18.11%)p0.99(17.92%)d3.53(63.97%)	0.000019882	-	2.181247071
398	RY*(12)O21 s(0.70%)p99.99(89.13%)d14.54(10.17%)	0.000001707	-	4.223009095
399	RY*(13)O21 s(99.78%)p0.00(0.18%)d0.00(0.04%)	0.000000042	-	49.479308650
400	RY*(14)O21 s(0.02%)p87.30(1.43%)d99.99(98.56%)	0.000000535	-	6.508574766
401	RY*(15)O21 s(1.21%)p78.23(94.53%)d3.53(4.26%)	0.000001828	-	4.494652024
402	RY*(16)O21 s(0.19%)p13.91(2.64%)d99.99(97.17%)	0.000000647	-	6.210413082
403	RY*(17)O21 s(0.73%)p99.99(95.09%)d5.68(4.17%)	0.000001080	-	4.969167280
404	RY*(18)O21 s(0.12%)p16.07(1.86%)d99.99(98.03%)	0.000000321	-	6.782707917
405	RY*(19)O21 s(60.77%)p0.14(8.26%)d0.51(30.97%)	0.000007668	-	1.212029036
406	RY*(20)O21 s(0.15%)p15.60(2.31%)d99.99(97.54%)	0.000000306	-	6.531038342
407	RY*(21)O21 s(1.68%)p7.54(12.68%)d50.93(85.63%)	0.000001379	-	1.586038904
408	RY*(22)O21 s(0.14%)p36.43(4.98%)d99.99(94.89%)	0.000001492	-	6.457923159
409	RY*(1)H22 s(98.80%)p0.01(1.20%)	0.001342057	-	1.394885893
410	RY*(2)H22 s(27.13%)p2.69(72.87%)	0.000197402	-	1.951765981
411	RY*(3)H22 s(57.80%)p0.73(42.20%)	0.000170132	-	2.010118696
412	RY*(4)H22 s(1.21%)p81.81(98.79%)	0.000065162	-	2.729530259
413	RY*(5)H22 s(15.10%)p5.62(84.90%)	0.000042276	-	2.510146070
414	RY*(1)O23 s(2.29%)p42.09(96.43%)d0.56(1.28%)	0.004661471	-	0.900551928
415	RY*(2)O23 s(0.28%)p99.99(94.66%)d18.17(5.06%)	0.000776404	-	0.747986169
416	RY*(3)O23 s(51.70%)p0.76(39.53%)d0.17(8.77%)	0.000541462	-	1.223138976
417	RY*(4)O23 s(13.38%)p3.13(41.84%)d3.35(44.77%)	0.000203831	-	1.570802692
418	RY*(5)O23 s(21.87%)p1.37(29.94%)d2.20(48.18%)	0.000108838	-	2.141196224
419	RY*(6)O23 s(2.30%)p9.50(21.86%)d32.96(75.84%)	0.000100077	-	1.533349856
420	RY*(7)O23 s(10.36%)p2.86(29.66%)d5.79(59.98%)	0.000103048	-	1.940681378
421	RY*(8)O23 s(9.85%)p7.70(75.90%)d1.45(14.24%)	0.000028251	-	1.537598974
422	RY*(9)O23 s(7.48%)p3.87(28.94%)d8.50(63.58%)	0.000034145	-	2.565771200
423	RY*(10)O23 s(10.82%)p6.18(66.86%)d2.06(22.32%)	0.000014798	-	1.877612810
424	RY*(11)O23 s(1.37%)p56.80(77.91%)d15.10(20.72%)	0.000003402	-	1.162385233
425	RY*(12)O23 s(0.01%)p99.99(99.09%)d66.22(0.90%)	0.000000102	-	4.969395566
426	RY*(13)O23 s(99.94%)p0.00(0.03%)d0.00(0.03%)	0.000000044	-	49.480157804
427	RY*(14)O23 s(0.06%)p23.60(1.41%)d99.99(98.53%)	0.000000215	-	6.390356057
428	RY*(15)O23 s(56.63%)p0.28(15.68%)d0.49(27.68%)	0.000005755	-	1.616903217
429	RY*(16)O23 s(0.00%)p1.00(0.89%)d99.99(99.10%)	0.000000115	-	6.615588474
430	RY*(17)O23 s(0.54%)p4.99(2.67%)d99.99(96.79%)	0.000000354	-	1.593442013
431	RY*(18)O23 s(0.02%)p99.99(2.28%)d99.99(97.70%)	0.000000875	-	6.726560740
432	RY*(19)O23 s(11.02%)p6.58(72.48%)d1.50(16.50%)	0.000002483	-	3.832855488
433	RY*(20)O23 s(0.01%)p1.00(2.90%)d33.48(97.09%)	0.000000588	-	6.613379302
434	RY*(21)O23 s(0.08%)p99.99(98.72%)d14.93(1.20%)	0.000001181	-	5.133273897
435	RY*(22)O23 s(0.01%)p1.00(1.49%)d66.11(98.50%)	0.000000265	-	6.697218062
436	RY*(1)H24 s(97.98%)p0.02(2.02%)	0.001407836	-	0.982329968
437	RY*(2)H24 s(59.43%)p0.68(40.57%)	0.000120966	-	2.114711231
438	RY*(3)H24 s(0.13%)p99.99(99.87%)	0.000114900	-	1.893464078
439	RY*(4)H24 s(19.02%)p4.26(80.98%)	0.000090208	-	2.216035563
440	RY*(5)H24 s(23.46%)p3.26(76.54%)	0.000028406	-	2.323476554
441	RY*(1)H25 s(96.79%)p0.03(3.21%)	0.000879180	-	0.746960614
442	RY*(2)H25 s(38.88%)p1.57(61.12%)	0.000128058	-	2.049922511
443	RY*(3)H25 s(1.93%)p50.92(98.07%)	0.000122819	-	1.954166383
444	RY*(4)H25 s(57.00%)p0.75(43.00%)	0.000066797	-	2.195533946
445	RY*(5)H25 s(5.42%)p17.45(94.58%)	0.000029725	-	2.597063532
446	RY*(1)H26 s(96.81%)p0.03(3.19%)	0.000880114	-	0.747779055
447	RY*(2)H26 s(39.39%)p1.54(60.61%)	0.000127723	-	2.031862744
448	RY*(3)H26 s(0.89%)p99.99(99.11%)	0.000123350	-	1.966571064
449	RY*(4)H26 s(57.57%)p0.74(42.43%)	0.000067167	-	2.197925951
450	RY*(5)H26 s(5.36%)p17.67(94.64%)	0.000029742	-	2.596762381

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	630, 631	1.989175598	-	-0.647928053
2	BD(1)C1-H24	632, 633	1.988716144	-	-0.515452618
3	BD(1)C1-H25	634, 635	1.972628823	-	-0.521059503
4	BD(1)C1-H26	636, 637	1.972296992	-	-0.521181844
5	BD(1)C2-C3	638, 639	1.977175961	-	-0.659884639
6	BD(1)C2-O23	640, 641	1.994970356	-	-1.084300223
7	BD(2)C2-O23	642, 643	1.972459544	-	-0.383212605
8	BD(1)C3-C4	644, 645	1.968500172	-	-0.703231892
9	BD(1)C3-C8	646, 647	1.974799694	-	-0.712380129
10	BD(2)C3-C8	648, 649	1.649579588	-	-0.267248185
11	BD(1)C4-C5	650, 651	1.975042706	-	-0.728848650
12	BD(2)C4-C5	652, 653	1.654893355	-	-0.275164168
13	BD(1)C4-H22	654, 655	1.974422882	-	-0.523358646
14	BD(1)C5-C6	656, 657	1.976626113	-	-0.726369042
15	BD(1)C5-O12	658, 659	1.989183811	-	-0.896111381
16	BD(1)C6-C7	660, 661	1.974628802	-	-0.716951610
17	BD(2)C6-C7	662, 663	1.656766136	-	-0.267996248
18	BD(1)C6-H11	664, 665	1.977029207	-	-0.534785183
19	BD(1)C7-C8	666, 667	1.978487250	-	-0.715444358
20	BD(1)C7-H10	668, 669	1.979015495	-	-0.530537304
21	BD(1)C8-H9	670, 671	1.977843639	-	-0.534830177
22	BD(1)O12-C13	672, 673	1.987149829	-	-0.904287045
23	BD(1)C13-C14	674, 675	1.978256633	-	-0.661969340
24	BD(1)C13-O21	676, 677	1.995996332	-	-1.121128807
25	BD(2)C13-O21	678, 679	1.990568324	-	-0.403826501
26	BD(1)C14-C15	680, 681	1.987213685	-	-0.628057350
27	BD(1)C14-H19	682, 683	1.963022866	-	-0.513305607
28	BD(1)C14-H20	684, 685	1.963794685	-	-0.513992438
29	BD(1)C15-H16	686, 687	1.987568501	-	-0.505259550
30	BD(1)C15-H17	688, 689	1.988716062	-	-0.503531788
31	BD(1)C15-H18	690, 691	1.988589932	-	-0.502998372
32	CR(1)C1	692	1.999274548	-	-10.039638453
33	CR(1)C2	693	1.999286279	-	-10.143468533
34	CR(1)C3	694	1.998929152	-	-10.053191848
35	CR(1)C4	695	1.998924273	-	-10.039131154
36	CR(1)C5	696	1.998693352	-	-10.117914562
37	CR(1)C6	697	1.999012190	-	-10.048221661
38	CR(1)C7	698	1.999169492	-	-10.048101332
39	CR(1)C8	699	1.999078637	-	-10.046213528
40	CR(1)O12	700	1.999682394	-	-18.979910785
41	CR(1)C13	701	1.999356681	-	-10.199805041
42	CR(1)C14	702	1.999208037	-	-10.058081920
43	CR(1)C15	703	1.999368644	-	-10.030292902
44	CR(1)O21	704	1.999723089	-	-18.853610057
45	CR(1)O23	705	1.999754628	-	-18.850700163
46	LP(1)O12	706	1.947763079	-	-0.567953301
47	LP(2)O12	707	1.807031186	-	-0.348671556
48	LP(1)O21	708	1.978040363	-	-0.706856230
49	LP(2)O21	709	1.839001811	-	-0.279740450
50	LP(1)O23	710	1.978984970	-	-0.693331017
51	LP(2)O23	711	1.892601305	-	-0.271793206
52	RY*(1)C1	712	0.002326364	-	0.858657417
53	RY*(2)C1	713	0.001075646	-	0.898792322
54	RY*(3)C1	714	0.000542887	-	0.958721269
55	RY*(4)C1	715	0.000305482	-	0.960308267
56	RY*(5)C1	716	0.000190042	-	1.226611278
57	RY*(6)C1	717	0.000176881	-	1.414080270
58	RY*(7)C1	718	0.000145966	-	1.906405155
59	RY*(8)C1	719	0.000055260	-	2.071739544
60	RY*(9)C1	720	0.000024949	-	0.958123146
61	RY*(10)C1	721	0.000026987	-	0.737699724
62	RY*(11)C1	722	0.000000489	-	0.544003268
63	RY*(12)C1	723	0.000000144	-	3.006832902
64	RY*(13)C1	724	0.000004606	-	1.137047097
65	RY*(14)C1	725	0.000001659	-	3.523161972
66	RY*(15)C1	726	0.000009759	-	0.441922881
67	RY*(16)C1	727	0.000000186	-	2.828068206
68	RY*(17)C1	728	0.000003325	-	2.999216079
69	RY*(18)C1	729	0.000000143	-	3.238466419
70	RY*(19)C1	730	0.000000218	-	22.766464933
71	RY*(20)C1	731	0.000002530	-	3.418838632
72	RY*(21)C1	732	0.000003920	-	1.096534672
73	RY*(22)C1	733	0.000001681	-	3.242641540
74	RY*(1)C2	734	0.015986178	-	1.016712386
75	RY*(2)C2	735	0.004011227	-	1.752157680
76	RY*(3)C2	736	0.001966907	-	2.073762574
77	RY*(4)C2	737	0.001405299	-	1.699188322
78	RY*(5)C2	738	0.000720074	-	1.692840366
79	RY*(6)C2	739	0.000628385	-	1.718033189
80	RY*(7)C2	740	0.000350749	-	2.510512875
81	RY*(8)C2	741	0.000247853	-	1.418983951
82	RY*(9)C2	742	0.000110545	-	5.233593858
83	RY*(10)C2	743	0.000044166	-	1.923882388
84	RY*(11)C2	744	0.000049828	-	2.848724934
85	RY*(12)C2	745	0.000027292	-	4.436252229
86	RY*(13)C2	746	0.000022284	-	3.804202788
87	RY*(14)C2	747	0.000003520	-	3.046133889
88	RY*(15)C2	748	0.000001488	-	13.282579870
89	RY*(16)C2	749	0.000000552	-	3.060936084
90	RY*(17)C2	750	0.000001220	-	0.404234130
91	RY*(18)C2	751	0.000001730	-	2.974996139
92	RY*(19)C2	752	0.000001328	-	2.721946036
93	RY*(20)C2	753	0.000009751	-	2.988529741
94	RY*(21)C2	754	0.000003038	-	2.328678275
95	RY*(22)C2	755	0.000003351	-	3.058342705
96	RY*(1)C3	756	0.006706309	-	1.360746723
97	RY*(2)C3	757	0.005046370	-	1.304903133
98	RY*(3)C3	758	0.001136537	-	1.601037624
99	RY*(4)C3	759	0.000847393	-	0.860840177
100	RY*(5)C3	760	0.000651440	-	1.964021798
101	RY*(6)C3	761	0.000586494	-	2.633605346
102	RY*(7)C3	762	0.000541537	-	2.454782165
103	RY*(8)C3	763	0.000261855	-	1.671616335
104	RY*(9)C3	764	0.000242020	-	2.126655984
105	RY*(10)C3	765	0.000148551	-	1.952283727
106	RY*(11)C3	766	0.000084132	-	2.987874849
107	RY*(12)C3	767	0.000076671	-	1.859432475
108	RY*(13)C3	768	0.000076628	-	4.726926365
109	RY*(14)C3	769	0.000058679	-	1.996528635
110	RY*(15)C3	770	0.000037178	-	3.067858155
111	RY*(16)C3	771	0.000046243	-	2.484387231
112	RY*(17)C3	772	0.000021548	-	2.212614733
113	RY*(18)C3	773	0.000009756	-	0.926141674
114	RY*(19)C3	774	0.000000236	-	2.721489440
115	RY*(20)C3	775	0.000004714	-	2.673543077
116	RY*(21)C3	776	0.000004304	-	17.174299893
117	RY*(22)C3	777	0.000002313	-	3.477449349
118	RY*(1)C4	778	0.006150551	-	1.273925448
119	RY*(2)C4	779	0.003947162	-	1.140291203
120	RY*(3)C4	780	0.001197756	-	1.816167095
121	RY*(4)C4	781	0.000848323	-	0.576271365
122	RY*(5)C4	782	0.000480948	-	2.128744072
123	RY*(6)C4	783	0.000378243	-	2.691111589
124	RY*(7)C4	784	0.000357922	-	1.682189517
125	RY*(8)C4	785	0.000235369	-	1.303440803
126	RY*(9)C4	786	0.000154685	-	1.589860654
127	RY*(10)C4	787	0.000147558	-	1.872254956
128	RY*(11)C4	788	0.000105282	-	1.383005782
129	RY*(12)C4	789	0.000061708	-	1.555301415
130	RY*(13)C4	790	0.000061650	-	4.464465415
131	RY*(14)C4	791	0.000046705	-	2.178787164
132	RY*(15)C4	792	0.000015390	-	1.493607653
133	RY*(16)C4	793	0.000019583	-	3.632886722
134	RY*(17)C4	794	0.000002783	-	2.782489796
135	RY*(18)C4	795	0.000011501	-	2.816679127
136	RY*(19)C4	796	0.000005391	-	19.020555997
137	RY*(20)C4	797	0.000000519	-	3.273351811
138	RY*(21)C4	798	0.000006731	-	1.796061124
139	RY*(22)C4	799	0.000002197	-	3.339202508
140	RY*(1)C5	800	0.006014804	-	1.269076479
141	RY*(2)C5	801	0.004343248	-	1.270910728
142	RY*(3)C5	802	0.002039578	-	1.251470690
143	RY*(4)C5	803	0.001470655	-	1.361298012
144	RY*(5)C5	804	0.001130724	-	2.665146885
145	RY*(6)C5	805	0.000804557	-	2.321998966
146	RY*(7)C5	806	0.000526017	-	2.785737988
147	RY*(8)C5	807	0.000497601	-	2.494536346
148	RY*(9)C5	808	0.000345785	-	2.317138931
149	RY*(10)C5	809	0.000279057	-	2.079505927
150	RY*(11)C5	810	0.000133503	-	3.187268395
151	RY*(12)C5	811	0.000099147	-	3.570164729
152	RY*(13)C5	812	0.000072352	-	3.491090868
153	RY*(14)C5	813	0.000055360	-	1.778836387
154	RY*(15)C5	814	0.000059192	-	2.559362116
155	RY*(16)C5	815	0.000022688	-	0.897721875
156	RY*(17)C5	816	0.000018534	-	3.055212711
157	RY*(18)C5	817	0.000022100	-	1.918847050
158	RY*(19)C5	818	0.000003885	-	2.580092071
159	RY*(20)C5	819	0.000010603	-	2.675238921
160	RY*(21)C5	820	0.000006982	-	15.615717621
161	RY*(22)C5	821	0.000006249	-	3.388723805
162	RY*(1)C6	822	0.005399814	-	1.321683094
163	RY*(2)C6	823	0.002816880	-	1.182287651
164	RY*(3)C6	824	0.001221905	-	1.236775027
165	RY*(4)C6	825	0.000959352	-	1.067314671
166	RY*(5)C6	826	0.000439636	-	2.368636001
167	RY*(6)C6	827	0.000378073	-	1.627784845
168	RY*(7)C6	828	0.000272610	-	1.561948964
169	RY*(8)C6	829	0.000150087	-	2.452199143
170	RY*(9)C6	830	0.000129163	-	1.780068457
171	RY*(10)C6	831	0.000073044	-	1.561847569
172	RY*(11)C6	832	0.000050162	-	2.490290153
173	RY*(12)C6	833	0.000059558	-	3.633837769
174	RY*(13)C6	834	0.000044091	-	1.222720771
175	RY*(14)C6	835	0.000029028	-	1.801288664
176	RY*(15)C6	836	0.000014514	-	2.739945424
177	RY*(16)C6	837	0.000006372	-	2.454852076
178	RY*(17)C6	838	0.000002155	-	19.168318633
179	RY*(18)C6	839	0.000004338	-	2.520378975
180	RY*(19)C6	840	0.000003139	-	2.726029858
181	RY*(20)C6	841	0.000008996	-	2.730559288
182	RY*(21)C6	842	0.000007115	-	1.745596506
183	RY*(22)C6	843	0.000001771	-	3.440398819
184	RY*(1)C7	844	0.006281614	-	1.237879611
185	RY*(2)C7	845	0.002223342	-	1.278717961
186	RY*(3)C7	846	0.000777904	-	0.531724216
187	RY*(4)C7	847	0.000658306	-	2.051635445
188	RY*(5)C7	848	0.000528325	-	1.760927432
189	RY*(6)C7	849	0.000443633	-	2.441723503
190	RY*(7)C7	850	0.000211095	-	2.479536513
191	RY*(8)C7	851	0.000139626	-	1.789585953
192	RY*(9)C7	852	0.000097405	-	1.727154238
193	RY*(10)C7	853	0.000062392	-	1.626571697
194	RY*(11)C7	854	0.000047196	-	2.758957566
195	RY*(12)C7	855	0.000020192	-	1.512426975
196	RY*(13)C7	856	0.000028390	-	2.463780527
197	RY*(14)C7	857	0.000015194	-	1.332913002
198	RY*(15)C7	858	0.000020386	-	1.345383070
199	RY*(16)C7	859	0.000002244	-	2.684083085
200	RY*(17)C7	860	0.000002321	-	19.757377215
201	RY*(18)C7	861	0.000011006	-	2.776281561
202	RY*(19)C7	862	0.000000163	-	3.321367649
203	RY*(20)C7	863	0.000006625	-	2.793481413
204	RY*(21)C7	864	0.000006082	-	1.189407442
205	RY*(22)C7	865	0.000000607	-	3.162471746
206	RY*(1)C8	866	0.005652812	-	1.308522393
207	RY*(2)C8	867	0.001870216	-	1.441212076
208	RY*(3)C8	868	0.001089274	-	0.487799491
209	RY*(4)C8	869	0.000768775	-	1.907439220
210	RY*(5)C8	870	0.000573433	-	1.617155563
211	RY*(6)C8	871	0.000420781	-	2.732154829
212	RY*(7)C8	872	0.000259207	-	1.530935678
213	RY*(8)C8	873	0.000157330	-	2.379883124
214	RY*(9)C8	874	0.000153443	-	1.520729230
215	RY*(10)C8	875	0.000093702	-	0.965847638
216	RY*(11)C8	876	0.000075996	-	1.652785601
217	RY*(12)C8	877	0.000044115	-	2.990735688
218	RY*(13)C8	878	0.000041693	-	3.389847231
219	RY*(14)C8	879	0.000039550	-	0.574195208
220	RY*(15)C8	880	0.000026575	-	3.634865180
221	RY*(16)C8	881	0.000018194	-	1.722494133
222	RY*(17)C8	882	0.000012528	-	3.212476422
223	RY*(18)C8	883	0.000000444	-	1.902836701
224	RY*(19)C8	884	0.000001678	-	18.605579599
225	RY*(20)C8	885	0.000000342	-	2.977560792
226	RY*(21)C8	886	0.000000240	-	2.872475983
227	RY*(22)C8	887	0.000002294	-	3.456486308
228	RY*(1)H9	888	0.000523580	-	1.279157140
229	RY*(2)H9	889	0.000218975	-	1.915762580
230	RY*(3)H9	890	0.000166643	-	2.002037994
231	RY*(4)H9	891	0.000061195	-	2.640741731
232	RY*(5)H9	892	0.000033075	-	2.608723074
233	RY*(1)H10	893	0.000588458	-	1.149629847
234	RY*(2)H10	894	0.000206877	-	1.905649681
235	RY*(3)H10	895	0.000162354	-	2.141753237
236	RY*(4)H10	896	0.000040896	-	2.672593110
237	RY*(5)H10	897	0.000048091	-	2.574408091
238	RY*(1)H11	898	0.000653714	-	1.337858218
239	RY*(2)H11	899	0.000208121	-	1.978069803
240	RY*(3)H11	900	0.000164933	-	1.920739262
241	RY*(4)H11	901	0.000046368	-	2.634405225
242	RY*(5)H11	902	0.000041964	-	2.671541560
243	RY*(1)O12	903	0.005295257	-	0.634362890
244	RY*(2)O12	904	0.003902226	-	0.775639302
245	RY*(3)O12	905	0.001717438	-	0.885849190
246	RY*(4)O12	906	0.000928771	-	1.305006800
247	RY*(5)O12	907	0.000436887	-	1.974177424
248	RY*(6)O12	908	0.000355594	-	2.260467264
249	RY*(7)O12	909	0.000223989	-	1.934888961
250	RY*(8)O12	910	0.000223723	-	1.799821861
251	RY*(9)O12	911	0.000140840	-	2.398622559
252	RY*(10)O12	912	0.000117951	-	1.929545252
253	RY*(11)O12	913	0.000084395	-	2.334923590
254	RY*(12)O12	914	0.000051249	-	3.630078938
255	RY*(13)O12	915	0.000037550	-	4.759764025
256	RY*(14)O12	916	0.000008781	-	4.578267717
257	RY*(15)O12	917	0.000012521	-	2.253570292
258	RY*(16)O12	918	0.000007882	-	5.957150203
259	RY*(17)O12	919	0.000000079	-	49.552672122
260	RY*(18)O12	920	0.000001145	-	6.231163318
261	RY*(19)O12	921	0.000005152	-	4.567653351
262	RY*(20)O12	922	0.000002558	-	6.452677301
263	RY*(21)O12	923	0.000005377	-	4.632953591
264	RY*(22)O12	924	0.000001524	-	6.686796485
265	RY*(1)C13	925	0.019224036	-	1.052465228
266	RY*(2)C13	926	0.005239129	-	1.607363566
267	RY*(3)C13	927	0.002606194	-	2.304309782
268	RY*(4)C13	928	0.002362129	-	2.844358743
269	RY*(5)C13	929	0.001369955	-	1.192645644
270	RY*(6)C13	930	0.001054525	-	2.367196096
271	RY*(7)C13	931	0.000760762	-	0.844913409
272	RY*(8)C13	932	0.000299245	-	1.782400651
273	RY*(9)C13	933	0.000208167	-	1.271002455
274	RY*(10)C13	934	0.000134365	-	5.841718864
275	RY*(11)C13	935	0.000104139	-	4.051179779
276	RY*(12)C13	936	0.000071141	-	1.743857902
277	RY*(13)C13	937	0.000062574	-	1.195617501
278	RY*(14)C13	938	0.000007399	-	3.013989337
279	RY*(15)C13	939	0.000004393	-	12.840270830
280	RY*(16)C13	940	0.000004628	-	3.023929812
281	RY*(17)C13	941	0.000013617	-	3.764834201
282	RY*(18)C13	942	0.000004106	-	2.851187173
283	RY*(19)C13	943	0.000013088	-	2.957553028
284	RY*(20)C13	944	0.000006065	-	3.264806947
285	RY*(21)C13	945	0.000005092	-	2.843576746
286	RY*(22)C13	946	0.000007530	-	3.186182146
287	RY*(1)C14	947	0.002814149	-	0.981111412
288	RY*(2)C14	948	0.001506417	-	0.944573627
289	RY*(3)C14	949	0.001268205	-	0.782849779
290	RY*(4)C14	950	0.000735626	-	1.479926895
291	RY*(5)C14	951	0.000522822	-	1.117284830
292	RY*(6)C14	952	0.000255366	-	1.029968545
293	RY*(7)C14	953	0.000193857	-	1.145389452
294	RY*(8)C14	954	0.000169369	-	2.224683757
295	RY*(9)C14	955	0.000114170	-	2.840575431
296	RY*(10)C14	956	0.000093115	-	2.680487300
297	RY*(11)C14	957	0.000044006	-	1.360184938
298	RY*(12)C14	958	0.000005697	-	2.144497606
299	RY*(13)C14	959	0.000004650	-	1.723447699
300	RY*(14)C14	960	0.000009044	-	2.321578782
301	RY*(15)C14	961	0.000003531	-	0.916151382
302	RY*(16)C14	962	0.000005888	-	2.943731727
303	RY*(17)C14	963	0.000000763	-	22.793217599
304	RY*(18)C14	964	0.000001111	-	3.335579957
305	RY*(19)C14	965	0.000005474	-	1.723495988
306	RY*(20)C14	966	0.000006070	-	2.699524458
307	RY*(21)C14	967	0.000008306	-	1.037996971
308	RY*(22)C14	968	0.000001752	-	3.127346673
309	RY*(1)C15	969	0.002717198	-	0.755298543
310	RY*(2)C15	970	0.001046368	-	0.901439846
311	RY*(3)C15	971	0.000437543	-	1.602326331
312	RY*(4)C15	972	0.000274842	-	1.431604587
313	RY*(5)C15	973	0.000170678	-	1.144586424
314	RY*(6)C15	974	0.000111896	-	1.070225559
315	RY*(7)C15	975	0.000063400	-	0.936080825
316	RY*(8)C15	976	0.000047683	-	1.315075679
317	RY*(9)C15	977	0.000001586	-	3.113995116
318	RY*(10)C15	978	0.000003551	-	1.004187972
319	RY*(11)C15	979	0.000003678	-	0.345921643
320	RY*(12)C15	980	0.000002178	-	2.397306743
321	RY*(13)C15	981	0.000008819	-	0.509721616
322	RY*(14)C15	982	0.000001316	-	2.962561270
323	RY*(15)C15	983	0.000003669	-	2.179239175
324	RY*(16)C15	984	0.000000974	-	3.150767262
325	RY*(17)C15	985	0.000000260	-	23.055728371
326	RY*(18)C15	986	0.000001037	-	3.229285488
327	RY*(19)C15	987	0.000001437	-	1.160614090
328	RY*(20)C15	988	0.000000963	-	3.397066315
329	RY*(21)C15	989	0.000003676	-	1.884552449
330	RY*(22)C15	990	0.000000971	-	2.590948635
331	RY*(1)H16	991	0.000664772	-	0.764920680
332	RY*(2)H16	992	0.000136344	-	2.048473043
333	RY*(3)H16	993	0.000102057	-	1.932749284
334	RY*(4)H16	994	0.000058878	-	2.115540340
335	RY*(5)H16	995	0.000011972	-	2.703948464
336	RY*(1)H17	996	0.000867445	-	0.782783518
337	RY*(2)H17	997	0.000160692	-	2.021236012
338	RY*(3)H17	998	0.000115442	-	1.991942951
339	RY*(4)H17	999	0.000071630	-	2.117105283
340	RY*(5)H17	1000	0.000030242	-	2.727787628
341	RY*(1)H18	1001	0.000857067	-	0.790535939
342	RY*(2)H18	1002	0.000160086	-	2.020989524
343	RY*(3)H18	1003	0.000117335	-	1.998904529
344	RY*(4)H18	1004	0.000070498	-	2.120602572
345	RY*(5)H18	1005	0.000030898	-	2.715164339
346	RY*(1)H19	1006	0.001046166	-	0.871685359
347	RY*(2)H19	1007	0.000220915	-	2.040339286
348	RY*(3)H19	1008	0.000106813	-	2.071709483
349	RY*(4)H19	1009	0.000090024	-	2.099966031
350	RY*(5)H19	1010	0.000034895	-	2.786963509
351	RY*(1)H20	1011	0.001054555	-	0.891559815
352	RY*(2)H20	1012	0.000225101	-	2.035866747
353	RY*(3)H20	1013	0.000093260	-	2.085621965
354	RY*(4)H20	1014	0.000094685	-	2.049065306
355	RY*(5)H20	1015	0.000033867	-	2.813971961
356	RY*(1)O21	1016	0.002286646	-	0.953647197
357	RY*(2)O21	1017	0.001078028	-	0.721494563
358	RY*(3)O21	1018	0.000492229	-	2.006203597
359	RY*(4)O21	1019	0.000305745	-	0.962461112
360	RY*(5)O21	1020	0.000170108	-	2.229009980
361	RY*(6)O21	1021	0.000125513	-	2.055850762
362	RY*(7)O21	1022	0.000092162	-	1.324685276
363	RY*(8)O21	1023	0.000089354	-	1.661534727
364	RY*(9)O21	1024	0.000055718	-	2.678214255
365	RY*(10)O21	1025	0.000029337	-	1.744335843
366	RY*(11)O21	1026	0.000019882	-	2.181247071
367	RY*(12)O21	1027	0.000001707	-	4.223009095
368	RY*(13)O21	1028	0.000000042	-	49.479308650
369	RY*(14)O21	1029	0.000000535	-	6.508574766
370	RY*(15)O21	1030	0.000001828	-	4.494652024
371	RY*(16)O21	1031	0.000000647	-	6.210413082
372	RY*(17)O21	1032	0.000001080	-	4.969167280
373	RY*(18)O21	1033	0.000000321	-	6.782707917
374	RY*(19)O21	1034	0.000007668	-	1.212029036
375	RY*(20)O21	1035	0.000000306	-	6.531038342
376	RY*(21)O21	1036	0.000001379	-	1.586038904
377	RY*(22)O21	1037	0.000001492	-	6.457923159
378	RY*(1)H22	1038	0.001342057	-	1.394885893
379	RY*(2)H22	1039	0.000197402	-	1.951765981
380	RY*(3)H22	1040	0.000170132	-	2.010118696
381	RY*(4)H22	1041	0.000065162	-	2.729530259
382	RY*(5)H22	1042	0.000042276	-	2.510146070
383	RY*(1)O23	1043	0.004661471	-	0.900551928
384	RY*(2)O23	1044	0.000776404	-	0.747986169
385	RY*(3)O23	1045	0.000541462	-	1.223138976
386	RY*(4)O23	1046	0.000203831	-	1.570802692
387	RY*(5)O23	1047	0.000108838	-	2.141196224
388	RY*(6)O23	1048	0.000100077	-	1.533349856
389	RY*(7)O23	1049	0.000103048	-	1.940681378
390	RY*(8)O23	1050	0.000028251	-	1.537598974
391	RY*(9)O23	1051	0.000034145	-	2.565771200
392	RY*(10)O23	1052	0.000014798	-	1.877612810
393	RY*(11)O23	1053	0.000003402	-	1.162385233
394	RY*(12)O23	1054	0.000000102	-	4.969395566
395	RY*(13)O23	1055	0.000000044	-	49.480157804
396	RY*(14)O23	1056	0.000000215	-	6.390356057
397	RY*(15)O23	1057	0.000005755	-	1.616903217
398	RY*(16)O23	1058	0.000000115	-	6.615588474
399	RY*(17)O23	1059	0.000000354	-	1.593442013
400	RY*(18)O23	1060	0.000000875	-	6.726560740
401	RY*(19)O23	1061	0.000002483	-	3.832855488
402	RY*(20)O23	1062	0.000000588	-	6.613379302
403	RY*(21)O23	1063	0.000001181	-	5.133273897
404	RY*(22)O23	1064	0.000000265	-	6.697218062
405	RY*(1)H24	1065	0.001407836	-	0.982329968
406	RY*(2)H24	1066	0.000120966	-	2.114711231
407	RY*(3)H24	1067	0.000114900	-	1.893464078
408	RY*(4)H24	1068	0.000090208	-	2.216035563
409	RY*(5)H24	1069	0.000028406	-	2.323476554
410	RY*(1)H25	1070	0.000879180	-	0.746960614
411	RY*(2)H25	1071	0.000128058	-	2.049922511
412	RY*(3)H25	1072	0.000122819	-	1.954166383
413	RY*(4)H25	1073	0.000066797	-	2.195533946
414	RY*(5)H25	1074	0.000029725	-	2.597063532
415	RY*(1)H26	1075	0.000880114	-	0.747779055
416	RY*(2)H26	1076	0.000127723	-	2.031862744
417	RY*(3)H26	1077	0.000123350	-	1.966571064
418	RY*(4)H26	1078	0.000067167	-	2.197925951
419	RY*(5)H26	1079	0.000029742	-	2.596762381
420	BD*(1)C1-C2		0.053207993	-	0.373805598
421	BD*(1)C1-H24		0.004064695	-	0.399132757
422	BD*(1)C1-H25		0.005815344	-	0.376239471
423	BD*(1)C1-H26		0.005811497	-	0.375601674
424	BD*(1)C2-C3		0.068925368	-	0.420640868
425	BD*(1)C2-O23		0.011295045	-	0.603863854
426	BD*(2)C2-O23		0.130666221	-	0.008766768
427	BD*(1)C3-C4		0.020913239	-	0.552118810
428	BD*(1)C3-C8		0.022541601	-	0.555838986
429	BD*(2)C3-C8		0.370941523	-	0.016191570
430	BD*(1)C4-C5		0.023195891	-	0.568929644
431	BD*(2)C4-C5		0.317862375	-	0.017598724
432	BD*(1)C4-H22		0.014712294	-	0.427468815
433	BD*(1)C5-C6		0.028344824	-	0.549394936
434	BD*(1)C5-O12		0.042102726	-	0.303117072
435	BD*(1)C6-C7		0.014860589	-	0.558475115
436	BD*(2)C6-C7		0.315555320	-	0.015628171
437	BD*(1)C6-H11		0.012716042	-	0.421441810
438	BD*(1)C7-C8		0.015439423	-	0.559487253
439	BD*(1)C7-H10		0.013742478	-	0.418756055
440	BD*(1)C8-H9		0.014006656	-	0.422051362
441	BD*(1)O12-C13		0.119231755	-	0.319365083
442	BD*(1)C13-C14		0.060793860	-	0.369791386
443	BD*(1)C13-O21		0.021424481	-	0.618464036
444	BD*(2)C13-O21		0.201183234	-	-0.004846948
445	BD*(1)C14-C15		0.004879457	-	0.373841739
446	BD*(1)C14-H19		0.013507809	-	0.377611514
447	BD*(1)C14-H20		0.013447556	-	0.377201696
448	BD*(1)C15-H16		0.005505489	-	0.395053681
449	BD*(1)C15-H17		0.007149723	-	0.397933531
450	BD*(1)C15-H18		0.007105784	-	0.399497305

Quote

WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY