WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C₉H₁₆O₄
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-653.703670692 Hartree
Dipole Moment	2.6103 Debye
Server	class (386924)
CPU time	1152.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.7290730	0.05767566708
b	0.3286535	0.01096270074
c	0.2980335	0.00994132748

Partial Charges

Atom	Symbol	Charge
1	C	0.011826
2	C	-0.218831
3	C	-0.057606
4	C	-0.331118
5	H	0.118319
6	H	0.139018
7	H	0.132924
8	C	0.285867
9	O	-0.451332
10	O	-0.426116
11	C	0.167843
12	C	-0.484657
13	H	0.127201
14	H	0.122945
15	H	0.122917
16	H	0.127787
17	H	0.127816
18	H	0.143823
19	H	0.146432
20	O	-0.330889
21	C	0.073692
22	C	0.046450
23	O	-0.304680
24	H	0.108470
25	H	0.113111
26	H	0.108103
27	H	0.107237
28	H	0.137267
29	H	0.136180

Molecular Orbitals


Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.16531
2	-	2	-	-19.13846
3	-	2	-	-19.13293
4	-	2	-	-19.10915
5	-	2	-	-10.29768
6	-	2	-	-10.27951
7	-	2	-	-10.22913
8	-	2	-	-10.22831
9	-	2	-	-10.22733
10	-	2	-	-10.17991
11	-	2	-	-10.17038
12	-	2	-	-10.17025
13	-	2	-	-10.16201
14	-	2	-	-1.1056
15	-	2	-	-1.09475
16	-	2	-	-1.01975
17	-	2	-	-1.00032
18	-	2	-	-0.8204
19	-	2	-	-0.78912
20	-	2	-	-0.76008
21	-	2	-	-0.71964
22	-	2	-	-0.6793
23	-	2	-	-0.6425
24	-	2	-	-0.62939
25	-	2	-	-0.58087
26	-	2	-	-0.56497
27	-	2	-	-0.5267
28	-	2	-	-0.50555
29	-	2	-	-0.50144
30	-	2	-	-0.49573
31	-	2	-	-0.47844
32	-	2	-	-0.4721
33	-	2	-	-0.45876
34	-	2	-	-0.43986
35	-	2	-	-0.4321
36	-	2	-	-0.42226
37	-	2	-	-0.40766
38	-	2	-	-0.40427
39	-	2	-	-0.39947
40	-	2	-	-0.39571
41	-	2	-	-0.37573
42	-	2	-	-0.36789
43	-	2	-	-0.36611
44	-	2	-	-0.35446
45	-	2	-	-0.35128
46	-	2	-	-0.34908
47	-	2	-	-0.34465
48	-	2	-	-0.30683
49	-	2	-	-0.28212
50	-	2	-	-0.27841
51	-	2	-	-0.26549
52	-	0	-	0.0004
53	-	0	-	0.00581
54	-	0	-	0.00668
55	-	0	-	0.01401
56	-	0	-	0.01966
57	-	0	-	0.02824
58	-	0	-	0.0321
59	-	0	-	0.03938
60	-	0	-	0.04226
61	-	0	-	0.04714
62	-	0	-	0.04854
63	-	0	-	0.05268
64	-	0	-	0.06388
65	-	0	-	0.06776
66	-	0	-	0.07227
67	-	0	-	0.07607
68	-	0	-	0.07872
69	-	0	-	0.08461
70	-	0	-	0.08947
71	-	0	-	0.09227
72	-	0	-	0.10087
73	-	0	-	0.10407
74	-	0	-	0.11004
75	-	0	-	0.11217
76	-	0	-	0.12466
77	-	0	-	0.13336
78	-	0	-	0.13739
79	-	0	-	0.13959
80	-	0	-	0.14237
81	-	0	-	0.14804
82	-	0	-	0.1556
83	-	0	-	0.15806
84	-	0	-	0.16191
85	-	0	-	0.1624
86	-	0	-	0.16722
87	-	0	-	0.17674
88	-	0	-	0.18293
89	-	0	-	0.18823
90	-	0	-	0.19301
91	-	0	-	0.19418
92	-	0	-	0.19749
93	-	0	-	0.20311
94	-	0	-	0.20385
95	-	0	-	0.20709
96	-	0	-	0.21146
97	-	0	-	0.21738
98	-	0	-	0.22401
99	-	0	-	0.23045
100	-	0	-	0.23536
101	-	0	-	0.24153
102	-	0	-	0.2421
103	-	0	-	0.24571
104	-	0	-	0.24937
105	-	0	-	0.25638
106	-	0	-	0.26237
107	-	0	-	0.26521
108	-	0	-	0.27003
109	-	0	-	0.28039
110	-	0	-	0.28205
111	-	0	-	0.28602
112	-	0	-	0.29293
113	-	0	-	0.2987
114	-	0	-	0.30312
115	-	0	-	0.31113
116	-	0	-	0.31442
117	-	0	-	0.32289
118	-	0	-	0.32701
119	-	0	-	0.33053
120	-	0	-	0.33292
121	-	0	-	0.34218
122	-	0	-	0.344
123	-	0	-	0.34711
124	-	0	-	0.35527
125	-	0	-	0.36589
126	-	0	-	0.37707
127	-	0	-	0.38238
128	-	0	-	0.3908
129	-	0	-	0.39615
130	-	0	-	0.39879
131	-	0	-	0.40419
132	-	0	-	0.41682
133	-	0	-	0.44219
134	-	0	-	0.45187
135	-	0	-	0.45492
136	-	0	-	0.46273
137	-	0	-	0.46949
138	-	0	-	0.48956
139	-	0	-	0.49295
140	-	0	-	0.50406
141	-	0	-	0.50934
142	-	0	-	0.51135
143	-	0	-	0.51378
144	-	0	-	0.53577
145	-	0	-	0.53754
146	-	0	-	0.54451
147	-	0	-	0.54937
148	-	0	-	0.56142
149	-	0	-	0.5657
150	-	0	-	0.5681
151	-	0	-	0.58984
152	-	0	-	0.59671
153	-	0	-	0.60355
154	-	0	-	0.60949
155	-	0	-	0.61284
156	-	0	-	0.62113
157	-	0	-	0.62526
158	-	0	-	0.62838
159	-	0	-	0.63923
160	-	0	-	0.64958
161	-	0	-	0.65258
162	-	0	-	0.65753
163	-	0	-	0.66492
164	-	0	-	0.66915
165	-	0	-	0.6753
166	-	0	-	0.68373
167	-	0	-	0.69807
168	-	0	-	0.7105
169	-	0	-	0.7206
170	-	0	-	0.72247
171	-	0	-	0.73047
172	-	0	-	0.73612
173	-	0	-	0.739
174	-	0	-	0.74759
175	-	0	-	0.76489
176	-	0	-	0.77371
177	-	0	-	0.78494
178	-	0	-	0.79881
179	-	0	-	0.80445
180	-	0	-	0.81449
181	-	0	-	0.82058
182	-	0	-	0.84541
183	-	0	-	0.8509
184	-	0	-	0.88047
185	-	0	-	0.90161
186	-	0	-	0.91133
187	-	0	-	0.92044
188	-	0	-	0.92345
189	-	0	-	0.92769
190	-	0	-	0.9372
191	-	0	-	0.95168
192	-	0	-	0.97042
193	-	0	-	0.98231
194	-	0	-	0.99698
195	-	0	-	1.01422
196	-	0	-	1.02509
197	-	0	-	1.03604
198	-	0	-	1.04165
199	-	0	-	1.06337
200	-	0	-	1.0693
201	-	0	-	1.08816
202	-	0	-	1.09653
203	-	0	-	1.10685
204	-	0	-	1.11303
205	-	0	-	1.11904
206	-	0	-	1.13304
207	-	0	-	1.14193
208	-	0	-	1.15884
209	-	0	-	1.15984
210	-	0	-	1.16416
211	-	0	-	1.17939
212	-	0	-	1.19769
213	-	0	-	1.20039
214	-	0	-	1.20948
215	-	0	-	1.22078
216	-	0	-	1.22785
217	-	0	-	1.23728
218	-	0	-	1.24265
219	-	0	-	1.24778
220	-	0	-	1.25592
221	-	0	-	1.27222
222	-	0	-	1.27951
223	-	0	-	1.29443
224	-	0	-	1.30173
225	-	0	-	1.30938
226	-	0	-	1.32465
227	-	0	-	1.333
228	-	0	-	1.34094
229	-	0	-	1.36257
230	-	0	-	1.37082
231	-	0	-	1.39273
232	-	0	-	1.40689
233	-	0	-	1.41061
234	-	0	-	1.42616
235	-	0	-	1.45164
236	-	0	-	1.4557
237	-	0	-	1.47085
238	-	0	-	1.48849
239	-	0	-	1.49326
240	-	0	-	1.51274
241	-	0	-	1.53455
242	-	0	-	1.54648
243	-	0	-	1.56441
244	-	0	-	1.58174
245	-	0	-	1.59625
246	-	0	-	1.61152
247	-	0	-	1.62682
248	-	0	-	1.63219
249	-	0	-	1.70786
250	-	0	-	1.71364
251	-	0	-	1.71975
252	-	0	-	1.72685
253	-	0	-	1.74561
254	-	0	-	1.75202
255	-	0	-	1.76873
256	-	0	-	1.77295
257	-	0	-	1.79271
258	-	0	-	1.81054
259	-	0	-	1.81739
260	-	0	-	1.82982
261	-	0	-	1.84533
262	-	0	-	1.86119
263	-	0	-	1.86643
264	-	0	-	1.88959
265	-	0	-	1.90057
266	-	0	-	1.94455
267	-	0	-	1.95814
268	-	0	-	1.98403
269	-	0	-	2.00925
270	-	0	-	2.02428
271	-	0	-	2.07356
272	-	0	-	2.08227
273	-	0	-	2.09626
274	-	0	-	2.11861
275	-	0	-	2.13561
276	-	0	-	2.1365
277	-	0	-	2.1504
278	-	0	-	2.18229
279	-	0	-	2.20434
280	-	0	-	2.21148
281	-	0	-	2.2176
282	-	0	-	2.22633
283	-	0	-	2.2304
284	-	0	-	2.24321
285	-	0	-	2.25838
286	-	0	-	2.26061
287	-	0	-	2.27552
288	-	0	-	2.28628
289	-	0	-	2.29404
290	-	0	-	2.30725
291	-	0	-	2.31416
292	-	0	-	2.32042
293	-	0	-	2.33874
294	-	0	-	2.35223
295	-	0	-	2.35794
296	-	0	-	2.3762
297	-	0	-	2.3897
298	-	0	-	2.40295
299	-	0	-	2.40466
300	-	0	-	2.40761
301	-	0	-	2.43175
302	-	0	-	2.45353
303	-	0	-	2.46933
304	-	0	-	2.4738
305	-	0	-	2.48862
306	-	0	-	2.49447
307	-	0	-	2.51479
308	-	0	-	2.52629
309	-	0	-	2.55916
310	-	0	-	2.56491
311	-	0	-	2.5996
312	-	0	-	2.61809
313	-	0	-	2.66112
314	-	0	-	2.67689
315	-	0	-	2.68977
316	-	0	-	2.69868
317	-	0	-	2.71766
318	-	0	-	2.73602
319	-	0	-	2.75936
320	-	0	-	2.76966
321	-	0	-	2.7918
322	-	0	-	2.80552
323	-	0	-	2.81187
324	-	0	-	2.85892
325	-	0	-	2.87867
326	-	0	-	2.89057
327	-	0	-	2.92027
328	-	0	-	2.93068
329	-	0	-	2.947
330	-	0	-	2.96078
331	-	0	-	2.97813
332	-	0	-	3.00915
333	-	0	-	3.1111
334	-	0	-	3.12981
335	-	0	-	3.18566
336	-	0	-	3.19053
337	-	0	-	3.21944
338	-	0	-	3.23927
339	-	0	-	3.25582
340	-	0	-	3.2686
341	-	0	-	3.28693
342	-	0	-	3.30534
343	-	0	-	3.31639
344	-	0	-	3.32236
345	-	0	-	3.33445
346	-	0	-	3.34925
347	-	0	-	3.36748
348	-	0	-	3.36863
349	-	0	-	3.37785
350	-	0	-	3.39034
351	-	0	-	3.40024
352	-	0	-	3.40919
353	-	0	-	3.41588
354	-	0	-	3.42474
355	-	0	-	3.46854
356	-	0	-	3.48603
357	-	0	-	3.49715
358	-	0	-	3.50297
359	-	0	-	3.50746
360	-	0	-	3.53848
361	-	0	-	3.54553
362	-	0	-	3.54886
363	-	0	-	3.56334
364	-	0	-	3.57072
365	-	0	-	3.58096
366	-	0	-	3.59374
367	-	0	-	3.60663
368	-	0	-	3.62102
369	-	0	-	3.6407
370	-	0	-	3.64554
371	-	0	-	3.65818
372	-	0	-	3.66406
373	-	0	-	3.68001
374	-	0	-	3.70279
375	-	0	-	3.73474
376	-	0	-	3.74628
377	-	0	-	3.76507
378	-	0	-	3.78334
379	-	0	-	3.81915
380	-	0	-	3.88096
381	-	0	-	3.92818
382	-	0	-	3.93199
383	-	0	-	3.98409
384	-	0	-	4.02128
385	-	0	-	4.03451
386	-	0	-	4.09821
387	-	0	-	4.14872
388	-	0	-	4.18254
389	-	0	-	4.20326
390	-	0	-	4.22113
391	-	0	-	4.22733
392	-	0	-	4.23082
393	-	0	-	4.24694
394	-	0	-	4.25192
395	-	0	-	4.28723
396	-	0	-	4.30735
397	-	0	-	4.32035
398	-	0	-	4.37542
399	-	0	-	4.49061
400	-	0	-	4.50201
401	-	0	-	4.52939
402	-	0	-	4.61896
403	-	0	-	5.02223
404	-	0	-	5.09296
405	-	0	-	5.17688
406	-	0	-	5.23433
407	-	0	-	5.32911
408	-	0	-	5.42353
409	-	0	-	5.4404
410	-	0	-	5.52324
411	-	0	-	5.54798
412	-	0	-	5.78353
413	-	0	-	5.81695
414	-	0	-	6.10736
415	-	0	-	6.7932
416	-	0	-	6.90741
417	-	0	-	6.95331
418	-	0	-	6.98675
419	-	0	-	7.01542
420	-	0	-	7.04172
421	-	0	-	7.08678
422	-	0	-	7.11728
423	-	0	-	7.12795
424	-	0	-	7.1388
425	-	0	-	7.15709
426	-	0	-	7.19071
427	-	0	-	7.2322
428	-	0	-	7.24076
429	-	0	-	7.26896
430	-	0	-	7.3674
431	-	0	-	7.45893
432	-	0	-	7.50914
433	-	0	-	7.52136
434	-	0	-	7.55377
435	-	0	-	23.83431
436	-	0	-	23.91648
437	-	0	-	23.91889
438	-	0	-	23.97955
439	-	0	-	24.00171
440	-	0	-	24.02015
441	-	0	-	24.07887
442	-	0	-	24.12642
443	-	0	-	24.18405
444	-	0	-	50.00983
445	-	0	-	50.0207
446	-	0	-	50.0307
447	-	0	-	50.10526
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47908
2	C	-0.41138
3	C	0.60930
4	C	-0.60075
5	H	0.20442
6	H	0.21176
7	H	0.20782
8	C	0.83602
9	O	-0.61771
10	O	-0.57824
11	C	-0.03529
12	C	-0.58851
13	H	0.20602
14	H	0.20349
15	H	0.20348
16	H	0.18408
17	H	0.18408
18	H	0.23284
19	H	0.23443
20	O	-0.63181
21	C	-0.04418
22	C	-0.05021
23	O	-0.62133
24	H	0.16351
25	H	0.19072
26	H	0.18306
27	H	0.16413
28	H	0.22002
29	H	0.21934

Natural Atomic Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999167365	-	-10.039802154
2	C1 Val(2S)	1.045834126	-	-0.239732364
3	C1 Ryd(3S)	0.001320922	-	1.203376425
4	C1 Ryd(4S)	0.000094847	-	1.732109920
5	C1 Ryd(5S)	0.000002471	-	22.524093470
6	C1 Val(2p)	1.049011634	-	-0.099217063
7	C1 Ryd(3p)	0.004040124	-	0.928213497
8	C1 Ryd(4p)	0.000176379	-	1.297499198
9	C1 Ryd(5p)	0.000138428	-	2.656058584
10	C1 Val(2p)	1.146428270	-	-0.102146848
11	C1 Ryd(3p)	0.002765551	-	0.668279865
12	C1 Ryd(4p)	0.000251839	-	1.082794921
13	C1 Ryd(5p)	0.000079791	-	2.637862616
14	C1 Val(2p)	1.221305749	-	-0.103241534
15	C1 Ryd(3p)	0.001502410	-	0.723341112
16	C1 Ryd(4p)	0.000090613	-	0.947519905
17	C1 Ryd(5p)	0.000048418	-	2.723664812
18	C1 Ryd(3d)	0.001119799	-	1.769876702
19	C1 Ryd(4d)	0.000147991	-	3.587349239
20	C1 Ryd(3d)	0.000308110	-	1.292603683
21	C1 Ryd(4d)	0.000230136	-	3.007852618
22	C1 Ryd(3d)	0.001688492	-	1.498929191
23	C1 Ryd(4d)	0.000156044	-	3.464922995
24	C1 Ryd(3d)	0.001358428	-	1.575346690
25	C1 Ryd(4d)	0.000315153	-	3.446078525
26	C1 Ryd(3d)	0.001455647	-	1.590896441
27	C1 Ryd(4d)	0.000037256	-	3.402045983
28	C2 Cor(1S)	1.999104353	-	-10.023608334
29	C2 Val(2S)	1.021046673	-	-0.225718282
30	C2 Ryd(3S)	0.001895650	-	1.102658837
31	C2 Ryd(4S)	0.000164936	-	1.457491274
32	C2 Ryd(5S)	0.000003303	-	22.595094362
33	C2 Val(2p)	1.031625536	-	-0.086845379
34	C2 Ryd(4p)	0.004327151	-	0.785929331
35	C2 Ryd(3p)	0.000328109	-	0.743699039
36	C2 Ryd(5p)	0.000130166	-	3.391270780
37	C2 Val(2p)	1.122387781	-	-0.091541206
38	C2 Ryd(4p)	0.003188503	-	0.621523060
39	C2 Ryd(3p)	0.000275989	-	0.396832575
40	C2 Ryd(5p)	0.000128388	-	3.347626018
41	C2 Val(2p)	1.215311371	-	-0.090194163
42	C2 Ryd(4p)	0.004475917	-	0.751682624
43	C2 Ryd(3p)	0.000182899	-	0.397462614
44	C2 Ryd(5p)	0.000031834	-	3.341565459
45	C2 Ryd(3d)	0.001349424	-	1.651738153
46	C2 Ryd(4d)	0.000196264	-	3.620186757
47	C2 Ryd(3d)	0.000224876	-	1.342137307
48	C2 Ryd(4d)	0.000238875	-	3.137815786
49	C2 Ryd(3d)	0.001596128	-	1.490223469
50	C2 Ryd(4d)	0.000231730	-	3.565319498
51	C2 Ryd(3d)	0.000680916	-	1.499296103
52	C2 Ryd(4d)	0.000409088	-	3.498271987
53	C2 Ryd(3d)	0.001769745	-	1.498057546
54	C2 Ryd(4d)	0.000072578	-	3.404752412
55	C3 Cor(1S)	1.999145063	-	-10.160512248
56	C3 Val(2S)	0.865828987	-	-0.209863101
57	C3 Ryd(3S)	0.001381361	-	1.072400001
58	C3 Ryd(4S)	0.000117387	-	2.700406576
59	C3 Ryd(5S)	0.000013446	-	21.711451947
60	C3 Val(2p)	1.036402705	-	-0.103689520
61	C3 Ryd(3p)	0.004764255	-	1.065224142
62	C3 Ryd(4p)	0.000301945	-	1.346213953
63	C3 Ryd(5p)	0.000040999	-	2.454218429
64	C3 Val(2p)	0.830805747	-	-0.088059221
65	C3 Ryd(3p)	0.005266172	-	1.033808199
66	C3 Ryd(4p)	0.000494058	-	1.545145514
67	C3 Ryd(5p)	0.000057128	-	2.358291884
68	C3 Val(2p)	0.626560480	-	-0.060180851
69	C3 Ryd(3p)	0.010766588	-	0.852232797
70	C3 Ryd(4p)	0.000326233	-	1.544528682
71	C3 Ryd(5p)	0.000025856	-	2.454053309
72	C3 Ryd(3d)	0.001405221	-	2.279561402
73	C3 Ryd(4d)	0.000166571	-	3.195153852
74	C3 Ryd(3d)	0.000897057	-	2.262851216
75	C3 Ryd(4d)	0.000408080	-	2.699821568
76	C3 Ryd(3d)	0.002107162	-	2.545967815
77	C3 Ryd(4d)	0.000200280	-	3.074255733
78	C3 Ryd(3d)	0.001091361	-	2.292585420
79	C3 Ryd(4d)	0.000315133	-	2.988643206
80	C3 Ryd(3d)	0.001452552	-	2.429646205
81	C3 Ryd(4d)	0.000354435	-	3.065811930
82	C4 Cor(1S)	1.999206382	-	-10.015029918
83	C4 Val(2S)	1.088421428	-	-0.251132820
84	C4 Ryd(3S)	0.000456951	-	1.042358595
85	C4 Ryd(4S)	0.000111025	-	1.385097517
86	C4 Ryd(5S)	0.000002035	-	22.559328774
87	C4 Val(2p)	1.149636657	-	-0.096540379
88	C4 Ryd(4p)	0.003007738	-	0.648094294
89	C4 Ryd(3p)	0.000219093	-	0.361202867
90	C4 Ryd(5p)	0.000049296	-	3.081958992
91	C4 Val(2p)	1.140432089	-	-0.096705463
92	C4 Ryd(4p)	0.002179424	-	0.632286395
93	C4 Ryd(3p)	0.000274064	-	0.345374712
94	C4 Ryd(5p)	0.000038877	-	3.090854666
95	C4 Val(2p)	1.208242889	-	-0.093006842
96	C4 Ryd(4p)	0.001677661	-	0.663220561
97	C4 Ryd(3p)	0.000047805	-	0.405422869
98	C4 Ryd(5p)	0.000019390	-	3.136897076
99	C4 Ryd(3d)	0.002010204	-	1.655335497
100	C4 Ryd(4d)	0.000068473	-	3.380711137
101	C4 Ryd(3d)	0.000543497	-	1.355975406
102	C4 Ryd(4d)	0.000068564	-	3.061213299
103	C4 Ryd(3d)	0.001469952	-	1.577841060
104	C4 Ryd(4d)	0.000126992	-	3.376100782
105	C4 Ryd(3d)	0.000466979	-	1.506608263
106	C4 Ryd(4d)	0.000200291	-	3.293289953
107	C4 Ryd(3d)	0.001738175	-	1.562834697
108	C4 Ryd(4d)	0.000038763	-	3.334999003
109	H5 Val(1S)	0.793806175	-	0.034497158
110	H5 Ryd(2S)	0.001128480	-	1.112613155
111	H5 Ryd(3S)	0.000138051	-	1.737742264
112	H5 Ryd(2p)	0.000265496	-	2.798100596
113	H5 Ryd(2p)	0.000118878	-	2.218167385
114	H5 Ryd(2p)	0.000124766	-	1.977220301
115	H6 Val(1S)	0.786802863	-	0.037444772
116	H6 Ryd(2S)	0.000822177	-	0.937326465
117	H6 Ryd(3S)	0.000136734	-	1.922782986
118	H6 Ryd(2p)	0.000125767	-	2.097540685
119	H6 Ryd(2p)	0.000151733	-	2.325209755
120	H6 Ryd(2p)	0.000205276	-	2.614451882
121	H7 Val(1S)	0.790721419	-	0.035803408
122	H7 Ryd(2S)	0.000835621	-	0.903781054
123	H7 Ryd(3S)	0.000133981	-	1.961135674
124	H7 Ryd(2p)	0.000129386	-	2.107495151
125	H7 Ryd(2p)	0.000178435	-	2.449052895
126	H7 Ryd(2p)	0.000182760	-	2.486927306
127	C8 Cor(1S)	1.999403010	-	-10.180541201
128	C8 Val(2S)	0.771604742	-	-0.137356176
129	C8 Ryd(3S)	0.003832000	-	0.859357127
130	C8 Ryd(4S)	0.000164816	-	2.553079753
131	C8 Ryd(5S)	0.000046716	-	20.751627594
132	C8 Val(2p)	0.874034163	-	-0.045616825
133	C8 Ryd(4p)	0.005292747	-	1.479061483
134	C8 Ryd(3p)	0.000479402	-	0.587335854
135	C8 Ryd(5p)	0.000146816	-	2.270868330
136	C8 Val(2p)	0.735331073	-	0.007821567
137	C8 Ryd(4p)	0.019894531	-	1.149003960
138	C8 Ryd(3p)	0.000174828	-	0.402597812
139	C8 Ryd(5p)	0.000124090	-	2.655257104
140	C8 Val(2p)	0.744672242	-	-0.125053591
141	C8 Ryd(4p)	0.000975331	-	0.819267405
142	C8 Ryd(3p)	0.000480654	-	0.383531151
143	C8 Ryd(5p)	0.000178321	-	2.490598591
144	C8 Ryd(4d)	0.002297738	-	3.490054497
145	C8 Ryd(3d)	0.000073138	-	3.231390648
146	C8 Ryd(4d)	0.000753985	-	2.599066052
147	C8 Ryd(3d)	0.000073835	-	2.505874748
148	C8 Ryd(4d)	0.001844103	-	2.864689718
149	C8 Ryd(3d)	0.000072871	-	2.631527339
150	C8 Ryd(4d)	0.001438251	-	3.376765949
151	C8 Ryd(3d)	0.000069581	-	3.365890933
152	C8 Ryd(4d)	0.000322079	-	2.868038243
153	C8 Ryd(3d)	0.000195418	-	2.862236398
154	O9 Cor(1S)	1.999734914	-	-18.837837479
155	O9 Val(2S)	1.700123031	-	-0.892878839
156	O9 Ryd(4S)	0.000571659	-	1.924874734
157	O9 Ryd(3S)	0.000166408	-	1.265349598
158	O9 Ryd(5S)	0.000000139	-	49.569478717
159	O9 Val(2p)	1.834562928	-	-0.264098144
160	O9 Ryd(3p)	0.002357715	-	0.719619614
161	O9 Ryd(4p)	0.000186653	-	1.235625147
162	O9 Ryd(5p)	0.000008080	-	5.201653850
163	O9 Val(2p)	1.594939550	-	-0.301719192
164	O9 Ryd(3p)	0.000638338	-	0.557785735
165	O9 Ryd(4p)	0.000102385	-	1.434593358
166	O9 Ryd(5p)	0.000087089	-	5.499956644
167	O9 Val(2p)	1.460502747	-	-0.252488495
168	O9 Ryd(3p)	0.001371333	-	0.523770260
169	O9 Ryd(4p)	0.000099013	-	1.034851197
170	O9 Ryd(5p)	0.000006555	-	4.978269769
171	O9 Ryd(3d)	0.006197365	-	1.892707861
172	O9 Ryd(4d)	0.000069992	-	7.017686386
173	O9 Ryd(3d)	0.000444071	-	1.500783794
174	O9 Ryd(4d)	0.000010379	-	6.761458273
175	O9 Ryd(3d)	0.005898121	-	1.632518959
176	O9 Ryd(4d)	0.000033221	-	6.887247335
177	O9 Ryd(3d)	0.007157467	-	1.989699517
178	O9 Ryd(4d)	0.000036377	-	7.012956731
179	O9 Ryd(3d)	0.002393492	-	1.748921221
180	O9 Ryd(4d)	0.000008985	-	6.886188500
181	O10 Cor(1S)	1.999709177	-	-18.960748581
182	O10 Val(2S)	1.627972355	-	-0.891714869
183	O10 Ryd(4S)	0.002988119	-	1.419817619
184	O10 Ryd(3S)	0.000149471	-	1.087120192
185	O10 Ryd(5S)	0.000000731	-	49.439664470
186	O10 Val(2p)	1.399934179	-	-0.318841207
187	O10 Ryd(3p)	0.001718469	-	1.214577379
188	O10 Ryd(4p)	0.000892717	-	1.275016899
189	O10 Ryd(5p)	0.000061784	-	4.921170168
190	O10 Val(2p)	1.728596888	-	-0.345601194
191	O10 Ryd(3p)	0.003540372	-	0.666641999
192	O10 Ryd(4p)	0.000671005	-	0.935213793
193	O10 Ryd(5p)	0.000114895	-	5.119049211
194	O10 Val(2p)	1.796769779	-	-0.324955318
195	O10 Ryd(3p)	0.002317558	-	0.552086669
196	O10 Ryd(4p)	0.000604036	-	0.838653462
197	O10 Ryd(5p)	0.000002782	-	4.941499079
198	O10 Ryd(3d)	0.004117029	-	2.168856001
199	O10 Ryd(4d)	0.000060355	-	7.129931007
200	O10 Ryd(3d)	0.000147679	-	1.679343565
201	O10 Ryd(4d)	0.000069356	-	6.874187351
202	O10 Ryd(3d)	0.002943382	-	1.611752936
203	O10 Ryd(4d)	0.000012541	-	6.824954901
204	O10 Ryd(3d)	0.002661335	-	1.981192536
205	O10 Ryd(4d)	0.000074305	-	7.061107898
206	O10 Ryd(3d)	0.002104461	-	1.816985715
207	O10 Ryd(4d)	0.000002889	-	6.908466704
208	C11 Cor(1S)	1.999217371	-	-10.103247758
209	C11 Val(2S)	1.024315082	-	-0.257477102
210	C11 Ryd(3S)	0.004424866	-	0.937480191
211	C11 Ryd(4S)	0.000173532	-	1.410703706
212	C11 Ryd(5S)	0.000002967	-	22.779263064
213	C11 Val(2p)	0.717464863	-	-0.074468371
214	C11 Ryd(4p)	0.002189003	-	0.773133440
215	C11 Ryd(3p)	0.000426470	-	0.431728620
216	C11 Ryd(5p)	0.000148884	-	2.941990638
217	C11 Val(2p)	1.081424810	-	-0.102981323
218	C11 Ryd(4p)	0.002776191	-	0.755094215
219	C11 Ryd(3p)	0.000299993	-	0.482022877
220	C11 Ryd(5p)	0.000184338	-	2.832882318
221	C11 Val(2p)	1.193243620	-	-0.104305519
222	C11 Ryd(4p)	0.001664328	-	0.694119594
223	C11 Ryd(3p)	0.000376790	-	0.435230523
224	C11 Ryd(5p)	0.000126473	-	2.868089368
225	C11 Ryd(3d)	0.000893707	-	2.123305370
226	C11 Ryd(4d)	0.000206442	-	3.069430001
227	C11 Ryd(3d)	0.000708440	-	1.774708665
228	C11 Ryd(4d)	0.000082342	-	2.494286038
229	C11 Ryd(3d)	0.001438125	-	1.973160109
230	C11 Ryd(4d)	0.000097724	-	2.903145828
231	C11 Ryd(3d)	0.001455101	-	2.045362951
232	C11 Ryd(4d)	0.000139013	-	3.023515325
233	C11 Ryd(3d)	0.001685549	-	2.023794435
234	C11 Ryd(4d)	0.000124098	-	2.963101073
235	C12 Cor(1S)	1.999360996	-	-10.029957354
236	C12 Val(2S)	1.095039500	-	-0.265497963
237	C12 Ryd(3S)	0.001040112	-	0.775619210
238	C12 Ryd(4S)	0.000207971	-	0.886339685
239	C12 Ryd(5S)	0.000000595	-	23.146574876
240	C12 Val(2p)	1.157428513	-	-0.101146830
241	C12 Ryd(4p)	0.001926480	-	0.651376149
242	C12 Ryd(3p)	0.000112425	-	0.359721571
243	C12 Ryd(5p)	0.000048609	-	3.083168931
244	C12 Val(2p)	1.114402639	-	-0.099349562
245	C12 Ryd(4p)	0.000961025	-	0.582006374
246	C12 Ryd(3p)	0.000216119	-	0.275918204
247	C12 Ryd(5p)	0.000097480	-	3.021396741
248	C12 Val(2p)	1.211831864	-	-0.100421692
249	C12 Ryd(4p)	0.000717256	-	0.571897214
250	C12 Ryd(3p)	0.000082714	-	0.276876461
251	C12 Ryd(5p)	0.000020502	-	3.080539166
252	C12 Ryd(3d)	0.001210160	-	1.937675247
253	C12 Ryd(4d)	0.000034751	-	2.923607197
254	C12 Ryd(3d)	0.000277833	-	1.635985132
255	C12 Ryd(4d)	0.000036774	-	2.651677048
256	C12 Ryd(3d)	0.001363287	-	1.890161340
257	C12 Ryd(4d)	0.000042565	-	2.914012605
258	C12 Ryd(3d)	0.000600420	-	1.807032709
259	C12 Ryd(4d)	0.000089936	-	2.817627453
260	C12 Ryd(3d)	0.001332545	-	1.864884108
261	C12 Ryd(4d)	0.000027734	-	2.896968387
262	H13 Val(1S)	0.792876552	-	0.022387511
263	H13 Ryd(2S)	0.000507541	-	0.718530415
264	H13 Ryd(3S)	0.000096723	-	2.033434401
265	H13 Ryd(2p)	0.000266011	-	2.797785361
266	H13 Ryd(2p)	0.000130591	-	2.089970321
267	H13 Ryd(2p)	0.000100849	-	1.937351637
268	H14 Val(1S)	0.794892571	-	0.029424787
269	H14 Ryd(2S)	0.000965840	-	0.914150040
270	H14 Ryd(3S)	0.000163028	-	1.865811585
271	H14 Ryd(2p)	0.000119897	-	2.028747474
272	H14 Ryd(2p)	0.000161656	-	2.288325692
273	H14 Ryd(2p)	0.000204470	-	2.518361412
274	H15 Val(1S)	0.794908640	-	0.029412014
275	H15 Ryd(2S)	0.000966114	-	0.913606512
276	H15 Ryd(3S)	0.000162947	-	1.866246392
277	H15 Ryd(2p)	0.000120246	-	2.031300885
278	H15 Ryd(2p)	0.000163712	-	2.298156398
279	H15 Ryd(2p)	0.000202142	-	2.505969668
280	H16 Val(1S)	0.813847712	-	0.018727507
281	H16 Ryd(2S)	0.001272582	-	0.694474966
282	H16 Ryd(3S)	0.000227639	-	2.205126899
283	H16 Ryd(2p)	0.000120151	-	2.276684017
284	H16 Ryd(2p)	0.000235972	-	2.405093765
285	H16 Ryd(2p)	0.000218720	-	2.566854446
286	H17 Val(1S)	0.813848007	-	0.018732080
287	H17 Ryd(2S)	0.001273720	-	0.694238697
288	H17 Ryd(3S)	0.000228058	-	2.206052645
289	H17 Ryd(2p)	0.000121564	-	2.279922276
290	H17 Ryd(2p)	0.000238450	-	2.414744588
291	H17 Ryd(2p)	0.000214714	-	2.554023424
292	H18 Val(1S)	0.765053385	-	0.037840230
293	H18 Ryd(2S)	0.001375912	-	1.347154082
294	H18 Ryd(3S)	0.000195041	-	1.616631494
295	H18 Ryd(2p)	0.000178674	-	2.229524979
296	H18 Ryd(2p)	0.000175265	-	2.446662990
297	H18 Ryd(2p)	0.000184044	-	2.583417731
298	H19 Val(1S)	0.763332258	-	0.039774037
299	H19 Ryd(2S)	0.001496228	-	1.384734969
300	H19 Ryd(3S)	0.000212414	-	1.608019083
301	H19 Ryd(2p)	0.000173538	-	2.237714854
302	H19 Ryd(2p)	0.000177763	-	2.462436011
303	H19 Ryd(2p)	0.000180883	-	2.574149205
304	O20 Cor(1S)	1.999743525	-	-18.922710007
305	O20 Val(2S)	1.627661599	-	-0.874283154
306	O20 Ryd(3S)	0.002299591	-	1.490994593
307	O20 Ryd(4S)	0.000055772	-	2.115788222
308	O20 Ryd(5S)	0.000000596	-	49.293226299
309	O20 Val(2p)	1.887136511	-	-0.297973158
310	O20 Ryd(3p)	0.003724909	-	0.662289851
311	O20 Ryd(4p)	0.000783737	-	1.050381826
312	O20 Ryd(5p)	0.000008153	-	5.022793427
313	O20 Val(2p)	1.405325956	-	-0.286706247
314	O20 Ryd(3p)	0.002588684	-	0.898284616
315	O20 Ryd(4p)	0.000708764	-	1.191692101
316	O20 Ryd(5p)	0.000017437	-	4.754714185
317	O20 Val(2p)	1.686022641	-	-0.318467810
318	O20 Ryd(3p)	0.002633033	-	0.595357957
319	O20 Ryd(4p)	0.001151562	-	0.978382656
320	O20 Ryd(5p)	0.000080096	-	4.971368582
321	O20 Ryd(3d)	0.000711723	-	1.883936576
322	O20 Ryd(4d)	0.000041245	-	6.989417910
323	O20 Ryd(3d)	0.002785394	-	1.881140609
324	O20 Ryd(4d)	0.000025326	-	6.977627310
325	O20 Ryd(3d)	0.003562197	-	2.161074619
326	O20 Ryd(4d)	0.000053286	-	7.123044991
327	O20 Ryd(3d)	0.001299023	-	1.922671572
328	O20 Ryd(4d)	0.000024398	-	6.985112267
329	O20 Ryd(3d)	0.003320342	-	1.968158130
330	O20 Ryd(4d)	0.000047626	-	7.033981191
331	C21 Cor(1S)	1.999219128	-	-10.102095275
332	C21 Val(2S)	1.023268284	-	-0.253336211
333	C21 Ryd(4S)	0.001621390	-	1.097286558
334	C21 Ryd(3S)	0.000195868	-	1.032281732
335	C21 Ryd(5S)	0.000006703	-	23.086706687
336	C21 Val(2p)	1.140913567	-	-0.102451689
337	C21 Ryd(4p)	0.002038516	-	0.973599117
338	C21 Ryd(3p)	0.000778733	-	0.505876414
339	C21 Ryd(5p)	0.000092670	-	2.640629110
340	C21 Val(2p)	0.832567026	-	-0.083376042
341	C21 Ryd(4p)	0.002692961	-	0.843337214
342	C21 Ryd(3p)	0.000329997	-	0.436983477
343	C21 Ryd(5p)	0.000051059	-	2.652811184
344	C21 Val(2p)	1.029080807	-	-0.104640046
345	C21 Ryd(4p)	0.003343526	-	0.948288165
346	C21 Ryd(3p)	0.000268374	-	0.466915193
347	C21 Ryd(5p)	0.000135781	-	2.514683293
348	C21 Ryd(3d)	0.002086587	-	1.897573880
349	C21 Ryd(4d)	0.000082491	-	3.049826322
350	C21 Ryd(3d)	0.000865489	-	1.840836456
351	C21 Ryd(4d)	0.000139949	-	2.926556083
352	C21 Ryd(3d)	0.000857509	-	1.899350907
353	C21 Ryd(4d)	0.000235617	-	3.084437866
354	C21 Ryd(3d)	0.001875421	-	1.942134156
355	C21 Ryd(4d)	0.000171198	-	3.104194159
356	C21 Ryd(3d)	0.001096046	-	1.969267390
357	C21 Ryd(4d)	0.000169522	-	3.064604799
358	C22 Cor(1S)	1.999222296	-	-10.103304887
359	C22 Val(2S)	1.023000113	-	-0.254886306
360	C22 Ryd(4S)	0.001557748	-	1.128323875
361	C22 Ryd(3S)	0.000191977	-	0.974227569
362	C22 Ryd(5S)	0.000006697	-	23.139573821
363	C22 Val(2p)	1.042017419	-	-0.098649446
364	C22 Ryd(4p)	0.001518336	-	0.878680651
365	C22 Ryd(3p)	0.000675835	-	0.550119665
366	C22 Ryd(5p)	0.000078006	-	2.563627757
367	C22 Val(2p)	0.917924527	-	-0.091539577
368	C22 Ryd(4p)	0.003705389	-	0.924859515
369	C22 Ryd(3p)	0.000354239	-	0.592374422
370	C22 Ryd(5p)	0.000080615	-	2.587471860
371	C22 Val(2p)	1.048470722	-	-0.109294824
372	C22 Ryd(4p)	0.003480726	-	0.947981180
373	C22 Ryd(3p)	0.000281981	-	0.527109743
374	C22 Ryd(5p)	0.000135195	-	2.468117465
375	C22 Ryd(3d)	0.001861298	-	2.010027085
376	C22 Ryd(4d)	0.000147612	-	3.175963193
377	C22 Ryd(3d)	0.000644447	-	1.837689401
378	C22 Ryd(4d)	0.000176868	-	2.928029504
379	C22 Ryd(3d)	0.001138595	-	1.914272092
380	C22 Ryd(4d)	0.000204074	-	3.067018234
381	C22 Ryd(3d)	0.001908304	-	1.853248228
382	C22 Ryd(4d)	0.000108540	-	2.930832069
383	C22 Ryd(3d)	0.001183302	-	1.983931135
384	C22 Ryd(4d)	0.000139031	-	3.056984102
385	O23 Cor(1S)	1.999742017	-	-18.923911878
386	O23 Val(2S)	1.626624238	-	-0.880006696
387	O23 Ryd(3S)	0.002223289	-	1.474123214
388	O23 Ryd(4S)	0.000048559	-	1.958100438
389	O23 Ryd(5S)	0.000000587	-	49.310780738
390	O23 Val(2p)	1.768312230	-	-0.301369230
391	O23 Ryd(3p)	0.002922161	-	0.683070056
392	O23 Ryd(4p)	0.000736204	-	1.117501500
393	O23 Ryd(5p)	0.000014625	-	4.935320088
394	O23 Val(2p)	1.515840423	-	-0.293883832
395	O23 Ryd(3p)	0.003337887	-	0.813871937
396	O23 Ryd(4p)	0.000834236	-	1.185232312
397	O23 Ryd(5p)	0.000012752	-	4.841308520
398	O23 Val(2p)	1.684403510	-	-0.323922522
399	O23 Ryd(3p)	0.002662865	-	0.579599089
400	O23 Ryd(4p)	0.001193009	-	1.001889985
401	O23 Ryd(5p)	0.000082496	-	4.967609718
402	O23 Ryd(3d)	0.001783170	-	1.972477144
403	O23 Ryd(4d)	0.000023709	-	7.010882159
404	O23 Ryd(3d)	0.002854027	-	1.887430579
405	O23 Ryd(4d)	0.000039038	-	6.983612639
406	O23 Ryd(3d)	0.003411796	-	2.091264821
407	O23 Ryd(4d)	0.000038061	-	7.093011305
408	O23 Ryd(3d)	0.000575020	-	1.842627708
409	O23 Ryd(4d)	0.000044564	-	6.970242724
410	O23 Ryd(3d)	0.003524209	-	1.987567970
411	O23 Ryd(4d)	0.000047134	-	7.041104936
412	H24 Val(1S)	0.834217456	-	0.003875506
413	H24 Ryd(2S)	0.001443955	-	0.762553261
414	H24 Ryd(3S)	0.000216711	-	2.151401042
415	H24 Ryd(2p)	0.000361850	-	2.912334787
416	H24 Ryd(2p)	0.000095830	-	2.218292349
417	H24 Ryd(2p)	0.000153264	-	2.158237000
418	H25 Val(1S)	0.807680750	-	0.010609286
419	H25 Ryd(2S)	0.000782490	-	0.671697787
420	H25 Ryd(3S)	0.000217917	-	2.187696309
421	H25 Ryd(2p)	0.000077791	-	2.191532505
422	H25 Ryd(2p)	0.000257762	-	2.635402418
423	H25 Ryd(2p)	0.000259164	-	2.463179062
424	H26 Val(1S)	0.815032234	-	0.009809684
425	H26 Ryd(2S)	0.001057462	-	0.601779112
426	H26 Ryd(3S)	0.000241483	-	2.225721564
427	H26 Ryd(2p)	0.000227358	-	2.479437828
428	H26 Ryd(2p)	0.000134413	-	2.373179680
429	H26 Ryd(2p)	0.000248652	-	2.432426202
430	H27 Val(1S)	0.833533355	-	0.007519589
431	H27 Ryd(2S)	0.001465097	-	0.822810185
432	H27 Ryd(3S)	0.000258091	-	2.099048662
433	H27 Ryd(2p)	0.000265752	-	2.552424556
434	H27 Ryd(2p)	0.000200634	-	2.568243522
435	H27 Ryd(2p)	0.000149914	-	2.139455027
436	H28 Val(1S)	0.778285010	-	0.045357593
437	H28 Ryd(2S)	0.000968682	-	0.999043819
438	H28 Ryd(3S)	0.000179840	-	1.978594529
439	H28 Ryd(2p)	0.000164252	-	2.333414196
440	H28 Ryd(2p)	0.000193704	-	2.524929442
441	H28 Ryd(2p)	0.000193101	-	2.629950623
442	H29 Val(1S)	0.779012542	-	0.045446323
443	H29 Ryd(2S)	0.000929831	-	0.954742567
444	H29 Ryd(3S)	0.000171060	-	2.032020858
445	H29 Ryd(2p)	0.000166214	-	2.351128007
446	H29 Ryd(2p)	0.000195221	-	2.536185541
447	H29 Ryd(2p)	0.000189697	-	2.615380882

Natural Hybrid Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(29.41%)p2.40(70.53%)d0.00(0.06%)	1.005067935	-	-0.111982183
2	BD(1)C2(C1) 2s(27.83%)p2.59(72.09%)d0.00(0.08%)	0.985178244	-	-0.106628179
3	BD(1)C1(C8) 1s(25.51%)p2.91(74.34%)d0.01(0.15%)	1.038545934	-	-0.132109079
4	BD(1)C8(C1) 8s(38.82%)p1.57(61.14%)d0.00(0.04%)	0.996895185	-	-0.126211251
5	BD(1)C1(H18) 1s(22.52%)p3.44(77.39%)d0.00(0.10%)	1.211302098	-	-0.143060524
6	BD(1)H18(C1) 18s(99.98%)p0.00(0.02%)	0.765224145	-	0.039869893
7	BD(1)C1(H19) 1s(22.60%)p3.42(77.31%)d0.00(0.10%)	1.213286721	-	-0.142981587
8	BD(1)H19(C1) 19s(99.98%)p0.00(0.02%)	0.763505697	-	0.041882200
9	BD(1)C2(C3) 2s(28.38%)p2.52(71.46%)d0.01(0.16%)	1.004276532	-	-0.113888641
10	BD(1)C3(C2) 3s(30.29%)p2.30(69.63%)d0.00(0.07%)	1.009773117	-	-0.128637086
11	BD(1)C2(H28) 2s(21.93%)p3.56(77.97%)d0.00(0.10%)	1.204004746	-	-0.129860419
12	BD(1)H28(C2) 28s(99.97%)p0.00(0.03%)	0.778498398	-	0.046969382
13	BD(1)C2(H29) 2s(21.89%)p3.56(78.01%)d0.00(0.10%)	1.203449324	-	-0.129398353
14	BD(1)H29(C2) 29s(99.97%)p0.00(0.03%)	0.779231752	-	0.046949759
15	BD(1)C3(C4) 3s(30.07%)p2.32(69.87%)d0.00(0.07%)	1.021027530	-	-0.142274675
16	BD(1)C4(C3) 4s(29.64%)p2.37(70.19%)d0.01(0.17%)	1.000871373	-	-0.117622672
17	BD(1)C3(O20) 3s(19.69%)p4.07(80.13%)d0.01(0.19%)	0.669422500	-	-0.085953087
18	BD(1)O20(C3) 20s(30.09%)p2.32(69.69%)d0.01(0.22%)	1.388719154	-	-0.466701833
19	BD(1)C3(O23) 3s(19.93%)p4.01(79.89%)d0.01(0.19%)	0.663799430	-	-0.082110204
20	BD(1)O23(C3) 23s(30.10%)p2.31(69.66%)d0.01(0.23%)	1.386344783	-	-0.472439899
21	BD(1)C4(H5) 4s(23.44%)p3.26(76.46%)d0.00(0.10%)	1.196140684	-	-0.134875756
22	BD(1)H5(C4) 5s(99.98%)p0.00(0.02%)	0.794009052	-	0.035929013
23	BD(1)C4(H6) 4s(23.41%)p3.27(76.48%)d0.00(0.11%)	1.199568604	-	-0.135424782
24	BD(1)H6(C4) 6s(99.98%)p0.00(0.02%)	0.786988518	-	0.038682305
25	BD(1)C4(H7) 4s(23.46%)p3.26(76.44%)d0.00(0.11%)	1.197196850	-	-0.135305730
26	BD(1)H7(C4) 7s(99.98%)p0.00(0.02%)	0.790918615	-	0.037132768
27	BD(1)C8(O9) 8s(33.75%)p1.96(66.15%)d0.00(0.10%)	0.705258643	-	0.025031021
28	BD(1)O9(C8) 9s(41.76%)p1.38(57.69%)d0.01(0.55%)	1.313556530	-	-0.497538852
29	BD(2)C8(O9) 8s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.745219036	-	-0.122681235
30	BD(2)O9(C8) 9s(0.00%)p1.00(99.59%)d0.00(0.41%)	1.466677848	-	-0.255036122
31	BD(1)C8(O10) 8s(27.46%)p2.64(72.40%)d0.00(0.13%)	0.684564310	-	-0.045475938
32	BD(1)O10(C8) 10s(32.50%)p2.07(67.24%)d0.01(0.25%)	1.408845101	-	-0.505176163
33	BD(1)O10(C11) 10s(28.29%)p2.53(71.54%)d0.01(0.17%)	1.391363768	-	-0.476758211
34	BD(1)C11(O10) 11s(19.65%)p4.08(80.16%)d0.01(0.19%)	0.631461871	-	-0.080538726
35	BD(1)C11(C12) 11s(30.92%)p2.23(68.99%)d0.00(0.08%)	1.009227568	-	-0.130032065
36	BD(1)C12(C11) 12s(29.11%)p2.43(70.77%)d0.00(0.12%)	0.989288404	-	-0.121517387
37	BD(1)C11(H16) 11s(24.85%)p3.02(75.03%)d0.00(0.12%)	1.192132934	-	-0.151806029
38	BD(1)H16(C11) 16s(99.97%)p0.00(0.03%)	0.814124882	-	0.021272687
39	BD(1)C11(H17) 11s(24.85%)p3.02(75.03%)d0.00(0.12%)	1.192136457	-	-0.151804858
40	BD(1)H17(C11) 17s(99.97%)p0.00(0.03%)	0.814125068	-	0.021276929
41	BD(1)C12(H13) 12s(23.23%)p3.30(76.67%)d0.00(0.10%)	1.193160504	-	-0.141948738
42	BD(1)H13(C12) 13s(99.97%)p0.00(0.03%)	0.793100089	-	0.023668548
43	BD(1)C12(H14) 12s(23.85%)p3.19(76.05%)d0.00(0.09%)	1.201365520	-	-0.143822881
44	BD(1)H14(C12) 14s(99.97%)p0.00(0.03%)	0.795105285	-	0.031280157
45	BD(1)C12(H15) 12s(23.85%)p3.19(76.05%)d0.00(0.09%)	1.201350224	-	-0.143821503
46	BD(1)H15(C12) 15s(99.97%)p0.00(0.03%)	0.795121406	-	0.031267736
47	BD(1)O20(C21) 20s(27.08%)p2.68(72.68%)d0.01(0.25%)	1.345629380	-	-0.440258749
48	BD(1)C21(O20) 21s(20.69%)p3.82(79.11%)d0.01(0.19%)	0.655376226	-	-0.071371450
49	BD(1)C21(C22) 21s(28.69%)p2.48(71.20%)d0.00(0.11%)	1.007731031	-	-0.138920182
50	BD(1)C22(C21) 22s(28.64%)p2.49(71.25%)d0.00(0.11%)	1.009315601	-	-0.141086220
51	BD(1)C21(H26) 21s(25.36%)p2.94(74.55%)d0.00(0.09%)	1.188009201	-	-0.155127139
52	BD(1)H26(C21) 26s(99.96%)p0.00(0.04%)	0.815397778	-	0.012296159
53	BD(1)C21(H27) 21s(25.31%)p2.95(74.59%)d0.00(0.11%)	1.183289667	-	-0.154782245
54	BD(1)H27(C21) 27s(99.96%)p0.00(0.04%)	0.833852447	-	0.010617271
55	BD(1)C22(O23) 22s(20.56%)p3.85(79.25%)d0.01(0.19%)	0.656369286	-	-0.072803569
56	BD(1)O23(C22) 23s(26.57%)p2.75(73.18%)d0.01(0.26%)	1.345572422	-	-0.442277229
57	BD(1)C22(H24) 22s(25.38%)p2.94(74.51%)d0.00(0.11%)	1.183508546	-	-0.159225138
58	BD(1)H24(C22) 24s(99.96%)p0.00(0.04%)	0.834516680	-	0.006935232
59	BD(1)C22(H25) 22s(25.43%)p2.93(74.48%)d0.00(0.09%)	1.191393601	-	-0.158165659
60	BD(1)H25(C22) 25s(99.96%)p0.00(0.04%)	0.808036878	-	0.012695528
61	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999163262	-	-10.039733166
62	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999100714	-	-10.023470401
63	CR(1)C3 s(100.00%)	1.999142724	-	-10.160530976
64	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999203690	-	-10.015039038
65	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999401306	-	-10.180564325
66	CR(1)O9 s(100.00%)p0.00(0.00%)	1.999733029	-	-18.839287156
67	CR(1)O10 s(100.00%)	1.999709041	-	-18.961342987
68	CR(1)C11 s(100.00%)	1.999214566	-	-10.103232989
69	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999358406	-	-10.029808526
70	CR(1)O20 s(100.00%)	1.999743631	-	-18.923347135
71	CR(1)C21 s(100.00%)p0.00(0.00%)	1.999217971	-	-10.102127129
72	CR(1)C22 s(100.00%)p0.00(0.00%)	1.999221356	-	-10.103360028
73	CR(1)O23 s(100.00%)	1.999742126	-	-18.924573018
74	LP(1)O9 s(58.19%)p0.72(41.70%)d0.00(0.11%)	1.978459358	-	-0.694787610
75	LP(2)O9 s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.853954408	-	-0.265171919
76	LP(1)O10 s(39.16%)p1.55(60.72%)d0.00(0.12%)	1.966419273	-	-0.572956416
77	LP(2)O10 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.799775820	-	-0.326487194
78	LP(1)O20 s(42.69%)p1.34(57.21%)d0.00(0.10%)	1.960718896	-	-0.570992756
79	LP(2)O20 s(0.12%)p99.99(99.74%)d1.19(0.14%)	1.926049169	-	-0.301283639
80	LP(1)O23 s(43.05%)p1.32(56.85%)d0.00(0.10%)	1.961423362	-	-0.579595485
81	LP(2)O23 s(0.26%)p99.99(99.59%)d0.55(0.14%)	1.917172308	-	-0.306493810
82	RY*(1)C1 s(3.57%)p25.46(90.80%)d1.58(5.64%)	0.004391193	-	0.901367727
83	RY*(2)C1 s(6.49%)p13.55(87.99%)d0.85(5.51%)	0.002830217	-	0.901137270
84	RY*(3)C1 s(0.06%)p99.99(86.61%)d99.99(13.33%)	0.001675398	-	0.966205269
85	RY*(4)C1 s(52.72%)p0.24(12.80%)d0.65(34.48%)	0.000920724	-	1.502822711
86	RY*(5)C1 s(1.82%)p2.07(3.76%)d51.97(94.42%)	0.000499062	-	1.057227639
87	RY*(6)C1 s(13.46%)p1.53(20.65%)d4.90(65.89%)	0.000346791	-	1.309409542
88	RY*(7)C1 s(4.44%)p9.33(41.45%)d12.18(54.11%)	0.000302924	-	1.308722721
89	RY*(8)C1 s(19.06%)p2.03(38.72%)d2.22(42.23%)	0.000185306	-	2.930767058
90	RY*(9)C1 s(9.55%)p3.80(36.31%)d5.67(54.13%)	0.000143251	-	2.127414003
91	RY*(10)C1 s(0.73%)p17.99(13.11%)d99.99(86.17%)	0.000118990	-	2.921438947
92	RY*(11)C1 s(8.55%)p8.58(73.31%)d2.12(18.14%)	0.000102302	-	1.156887676
93	RY*(12)C1 s(11.02%)p3.92(43.14%)d4.16(45.85%)	0.000057088	-	1.777112034
94	RY*(13)C1 s(10.92%)p4.32(47.15%)d3.84(41.93%)	0.000043414	-	3.411046428
95	RY*(14)C1 s(0.40%)p99.99(73.08%)d66.14(26.52%)	0.000028776	-	1.361480938
96	RY*(15)C1 s(49.12%)p0.96(46.94%)d0.08(3.94%)	0.000007408	-	2.012797899
97	RY*(16)C1 s(6.82%)p2.23(15.21%)d11.43(77.97%)	0.000017077	-	3.122190304
98	RY*(17)C1 s(0.16%)p63.66(10.42%)d99.99(89.42%)	0.000009495	-	1.285403067
99	RY*(18)C1 s(0.03%)p99.99(35.14%)d99.99(64.83%)	0.000004870	-	2.624270739
100	RY*(19)C1 s(0.15%)p99.99(92.31%)d52.00(7.55%)	0.000009171	-	3.172734763
101	RY*(20)C1 s(2.08%)p12.41(25.84%)d34.63(72.08%)	0.000012104	-	2.281916583
102	RY*(21)C1 s(98.06%)p0.01(1.33%)d0.01(0.61%)	0.000000736	-	22.086162949
103	RY*(22)C1 s(0.77%)p5.67(4.39%)d99.99(94.83%)	0.000003748	-	3.527926700
104	RY*(1)C2 s(0.18%)p99.99(96.40%)d19.22(3.42%)	0.004415176	-	0.817951676
105	RY*(2)C2 s(1.37%)p70.86(97.39%)d0.90(1.23%)	0.004127015	-	0.809578817
106	RY*(3)C2 s(12.26%)p6.63(81.26%)d0.53(6.48%)	0.003605758	-	0.880331396
107	RY*(4)C2 s(66.47%)p0.30(19.78%)d0.21(13.75%)	0.001050704	-	1.051171869
108	RY*(5)C2 s(4.26%)p4.96(21.14%)d17.51(74.60%)	0.000517823	-	1.447504847
109	RY*(6)C2 s(1.38%)p5.06(6.96%)d66.63(91.66%)	0.000457773	-	1.649696802
110	RY*(7)C2 s(8.79%)p1.58(13.85%)d8.80(77.36%)	0.000321404	-	1.568196286
111	RY*(8)C2 s(16.11%)p4.35(70.09%)d0.86(13.79%)	0.000191069	-	3.139798146
112	RY*(9)C2 s(0.77%)p10.36(7.94%)d99.99(91.29%)	0.000152902	-	1.372024639
113	RY*(10)C2 s(3.24%)p12.18(39.41%)d17.72(57.35%)	0.000118210	-	2.269942177
114	RY*(11)C2 s(1.77%)p28.24(49.97%)d27.28(48.26%)	0.000098316	-	1.830924580
115	RY*(12)C2 s(6.78%)p7.47(50.65%)d6.27(42.56%)	0.000074867	-	1.331716505
116	RY*(13)C2 s(4.93%)p13.91(68.54%)d5.39(26.54%)	0.000084284	-	1.548039731
117	RY*(14)C2 s(7.91%)p7.17(56.67%)d4.48(35.43%)	0.000046017	-	2.747908408
118	RY*(15)C2 s(0.21%)p99.99(53.04%)d99.99(46.75%)	0.000045453	-	1.500352801
119	RY*(16)C2 s(0.03%)p99.99(10.59%)d99.99(89.38%)	0.000016828	-	3.302288616
120	RY*(17)C2 s(61.35%)p0.44(27.17%)d0.19(11.49%)	0.000016265	-	1.400226144
121	RY*(18)C2 s(0.04%)p99.99(23.52%)d99.99(76.44%)	0.000015625	-	2.380599772
122	RY*(19)C2 s(0.33%)p99.99(91.63%)d24.41(8.04%)	0.000002914	-	3.429353817
123	RY*(20)C2 s(2.38%)p3.86(9.19%)d37.13(88.43%)	0.000008065	-	3.033343000
124	RY*(21)C2 s(96.88%)p0.03(2.84%)d0.00(0.28%)	0.000000316	-	22.628983619
125	RY*(22)C2 s(2.54%)p0.96(2.45%)d37.47(95.02%)	0.000001835	-	3.486039971
126	RY*(1)C3 s(0.07%)p99.99(97.73%)d30.61(2.20%)	0.009861838	-	0.869075106
127	RY*(2)C3 s(6.35%)p14.01(88.92%)d0.74(4.73%)	0.006247352	-	1.124369361
128	RY*(3)C3 s(5.29%)p16.35(86.51%)d1.55(8.20%)	0.003938199	-	1.165314143
129	RY*(4)C3 s(1.70%)p10.05(17.09%)d47.76(81.21%)	0.001609552	-	1.980025178
130	RY*(5)C3 s(14.12%)p1.11(15.61%)d4.98(70.28%)	0.001390832	-	1.902760221
131	RY*(6)C3 s(7.14%)p3.54(25.24%)d9.47(67.62%)	0.001199142	-	1.929240198
132	RY*(7)C3 s(28.00%)p0.83(23.29%)d1.74(48.71%)	0.000773200	-	1.901035411
133	RY*(8)C3 s(35.34%)p0.22(7.66%)d1.61(57.00%)	0.000723500	-	2.163667367
134	RY*(9)C3 s(3.01%)p2.97(8.93%)d29.27(88.07%)	0.000567932	-	3.019697971
135	RY*(10)C3 s(5.79%)p1.53(8.84%)d14.73(85.36%)	0.000363637	-	2.214606045
136	RY*(11)C3 s(3.12%)p3.95(12.31%)d27.15(84.58%)	0.000307597	-	2.219940865
137	RY*(12)C3 s(12.50%)p4.96(62.03%)d2.04(25.47%)	0.000185387	-	2.036263379
138	RY*(13)C3 s(0.37%)p8.19(3.04%)d99.99(96.59%)	0.000136393	-	2.994963261
139	RY*(14)C3 s(8.36%)p7.77(64.98%)d3.19(26.66%)	0.000105731	-	2.378635195
140	RY*(15)C3 s(1.27%)p23.03(29.35%)d54.44(69.38%)	0.000041124	-	2.970123473
141	RY*(16)C3 s(62.19%)p0.18(11.01%)d0.43(26.80%)	0.000022708	-	3.880682922
142	RY*(17)C3 s(3.85%)p18.70(71.99%)d6.28(24.16%)	0.000011747	-	2.304839879
143	RY*(18)C3 s(0.08%)p99.99(98.69%)d15.19(1.23%)	0.000013786	-	2.482288096
144	RY*(19)C3 s(97.42%)p0.01(1.17%)d0.01(1.41%)	0.000004255	-	20.021380324
145	RY*(20)C3 s(0.73%)p99.99(76.74%)d30.80(22.53%)	0.000004302	-	2.092401618
146	RY*(21)C3 s(1.32%)p67.10(88.69%)d7.56(9.99%)	0.000013039	-	2.156586814
147	RY*(22)C3 s(2.00%)p0.34(0.67%)d48.74(97.33%)	0.000009708	-	3.141578040
148	RY*(1)C4 s(0.74%)p99.99(96.65%)d3.53(2.61%)	0.003450822	-	0.772152813
149	RY*(2)C4 s(0.12%)p99.99(91.00%)d74.64(8.88%)	0.001797582	-	0.773483358
150	RY*(3)C4 s(28.59%)p2.35(67.27%)d0.14(4.14%)	0.001135647	-	0.782124984
151	RY*(4)C4 s(6.86%)p2.19(15.03%)d11.39(78.11%)	0.000405919	-	1.131146027
152	RY*(5)C4 s(0.78%)p11.87(9.27%)d99.99(89.95%)	0.000318665	-	1.286857332
153	RY*(6)C4 s(10.79%)p4.99(53.82%)d3.28(35.38%)	0.000210464	-	1.021290578
154	RY*(7)C4 s(14.25%)p1.65(23.53%)d4.37(62.22%)	0.000145870	-	1.787567194
155	RY*(8)C4 s(3.50%)p6.62(23.18%)d20.93(73.31%)	0.000109739	-	1.429727193
156	RY*(9)C4 s(23.32%)p2.76(64.43%)d0.53(12.25%)	0.000078848	-	1.443953985
157	RY*(10)C4 s(23.65%)p2.27(53.64%)d0.96(22.71%)	0.000058797	-	1.382754725
158	RY*(11)C4 s(28.42%)p2.19(62.35%)d0.32(9.23%)	0.000013070	-	1.474561305
159	RY*(12)C4 s(0.03%)p99.99(95.51%)d99.99(4.46%)	0.000007547	-	3.006900411
160	RY*(13)C4 s(25.59%)p2.70(68.98%)d0.21(5.43%)	0.000004527	-	2.347803465
161	RY*(14)C4 s(0.15%)p30.73(4.70%)d99.99(95.15%)	0.000002745	-	3.284914322
162	RY*(15)C4 s(0.52%)p15.41(8.03%)d99.99(91.45%)	0.000002328	-	3.354404388
163	RY*(16)C4 s(2.00%)p2.23(4.45%)d46.80(93.55%)	0.000011152	-	1.474796501
164	RY*(17)C4 s(98.10%)p0.02(1.66%)d0.00(0.24%)	0.000000353	-	21.897109069
165	RY*(18)C4 s(0.59%)p9.18(5.45%)d99.99(93.95%)	0.000008129	-	2.963627741
166	RY*(19)C4 s(0.12%)p99.99(82.40%)d99.99(17.48%)	0.000002614	-	0.688707941
167	RY*(20)C4 s(31.20%)p2.11(65.80%)d0.10(3.00%)	0.000004675	-	2.295999742
168	RY*(21)C4 s(0.04%)p20.72(0.93%)d99.99(99.02%)	0.000000751	-	3.370455217
169	RY*(22)C4 s(0.67%)p3.46(2.33%)d99.99(97.00%)	0.000003250	-	3.472520676
170	RY*(1)H5 s(98.56%)p0.01(1.44%)	0.001144513	-	1.148943381
171	RY*(2)H5 s(86.01%)p0.16(13.99%)	0.000148825	-	1.952367103
172	RY*(3)H5 s(3.16%)p30.60(96.84%)	0.000123227	-	2.270178708
173	RY*(4)H5 s(3.32%)p29.12(96.68%)	0.000123873	-	1.979719883
174	RY*(5)H5 s(8.97%)p10.15(91.03%)	0.000032354	-	2.491202771
175	RY*(1)H6 s(95.49%)p0.05(4.51%)	0.000858140	-	1.025952720
176	RY*(2)H6 s(66.59%)p0.50(33.41%)	0.000152967	-	1.969890464
177	RY*(3)H6 s(30.31%)p2.30(69.69%)	0.000111478	-	2.224593755
178	RY*(4)H6 s(1.67%)p58.74(98.33%)	0.000105683	-	2.065780413
179	RY*(5)H6 s(5.96%)p15.79(94.04%)	0.000027764	-	2.609856888
180	RY*(1)H7 s(96.40%)p0.04(3.60%)	0.000864628	-	0.987066809
181	RY*(2)H7 s(53.62%)p0.87(46.38%)	0.000161511	-	1.996035735
182	RY*(3)H7 s(43.26%)p1.31(56.74%)	0.000110616	-	2.321082172
183	RY*(4)H7 s(0.08%)p99.99(99.92%)	0.000098756	-	2.020272369
184	RY*(5)H7 s(6.67%)p14.00(93.33%)	0.000027476	-	2.582605636
185	RY*(1)C8 s(8.12%)p11.29(91.66%)d0.03(0.22%)	0.019080357	-	1.098154228
186	RY*(2)C8 s(7.14%)p10.64(75.92%)d2.37(16.95%)	0.005177290	-	1.630840461
187	RY*(3)C8 s(0.00%)p1.00(10.73%)d8.32(89.27%)	0.002559566	-	2.410465030
188	RY*(4)C8 s(3.77%)p5.30(19.97%)d20.24(76.26%)	0.002384356	-	2.852876979
189	RY*(5)C8 s(0.02%)p99.99(57.73%)d99.99(42.25%)	0.000980913	-	1.335117451
190	RY*(6)C8 s(1.42%)p10.88(15.47%)d58.47(83.11%)	0.000898286	-	2.705304423
191	RY*(7)C8 s(75.36%)p0.31(23.41%)d0.02(1.23%)	0.000683404	-	0.903688857
192	RY*(8)C8 s(19.47%)p3.03(58.91%)d1.11(21.62%)	0.000298453	-	1.491543248
193	RY*(9)C8 s(0.07%)p99.99(60.12%)d99.99(39.82%)	0.000194784	-	0.970855212
194	RY*(10)C8 s(16.50%)p2.58(42.51%)d2.49(41.00%)	0.000112393	-	1.441339458
195	RY*(11)C8 s(46.24%)p0.48(22.35%)d0.68(31.41%)	0.000098554	-	11.886463172
196	RY*(12)C8 s(0.21%)p99.99(65.69%)d99.99(34.10%)	0.000063607	-	1.090374896
197	RY*(13)C8 s(7.08%)p9.70(68.67%)d3.42(24.25%)	0.000044699	-	1.848355659
198	RY*(14)C8 s(0.19%)p31.08(5.99%)d99.99(93.82%)	0.000007314	-	3.038034275
199	RY*(15)C8 s(73.45%)p0.01(0.88%)d0.35(25.66%)	0.000005705	-	8.332560531
200	RY*(16)C8 s(0.01%)p99.99(6.53%)d99.99(93.45%)	0.000007807	-	3.040647661
201	RY*(17)C8 s(9.87%)p7.93(78.24%)d1.21(11.89%)	0.000009913	-	4.714842348
202	RY*(18)C8 s(0.00%)p1.00(2.38%)d40.94(97.61%)	0.000008990	-	2.731893974
203	RY*(19)C8 s(0.00%)p1.00(96.75%)d0.03(3.25%)	0.000006146	-	2.724483651
204	RY*(20)C8 s(1.25%)p0.25(0.32%)d78.69(98.43%)	0.000004216	-	3.495458500
205	RY*(21)C8 s(2.70%)p35.02(94.59%)d1.00(2.71%)	0.000002971	-	3.004565955
206	RY*(22)C8 s(27.09%)p0.06(1.66%)d2.63(71.24%)	0.000008278	-	3.418410227
207	RY*(1)O9 s(8.98%)p9.86(88.52%)d0.28(2.50%)	0.002405196	-	1.011023198
208	RY*(2)O9 s(0.00%)p1.00(96.05%)d0.04(3.95%)	0.001497565	-	0.603817353
209	RY*(3)O9 s(29.10%)p2.34(68.24%)d0.09(2.66%)	0.000515720	-	1.761554790
210	RY*(4)O9 s(48.10%)p0.78(37.48%)d0.30(14.41%)	0.000289287	-	1.196459632
211	RY*(5)O9 s(6.25%)p2.40(15.03%)d12.59(78.71%)	0.000180843	-	2.060012636
212	RY*(6)O9 s(0.02%)p99.99(6.04%)d99.99(93.95%)	0.000137849	-	1.661353700
213	RY*(7)O9 s(4.46%)p6.13(27.33%)d15.29(68.21%)	0.000126565	-	2.334234900
214	RY*(8)O9 s(3.77%)p21.51(81.00%)d4.05(15.23%)	0.000066955	-	2.038200949
215	RY*(9)O9 s(0.07%)p99.99(73.37%)d99.99(26.56%)	0.000034484	-	1.823259840
216	RY*(10)O9 s(11.47%)p7.46(85.57%)d0.26(2.96%)	0.000033289	-	2.014062024
217	RY*(11)O9 s(9.10%)p1.76(16.00%)d8.23(74.90%)	0.000025587	-	2.376829152
218	RY*(12)O9 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.000000161	-	4.997254007
219	RY*(13)O9 s(99.84%)p0.00(0.11%)d0.00(0.04%)	0.000000025	-	49.534812925
220	RY*(14)O9 s(0.01%)p1.00(1.42%)d69.44(98.57%)	0.000001445	-	6.169251919
221	RY*(15)O9 s(5.46%)p14.29(77.99%)d3.03(16.56%)	0.000002512	-	3.531547171
222	RY*(16)O9 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000000030	-	6.587203559
223	RY*(17)O9 s(0.00%)p1.00(13.46%)d6.43(86.54%)	0.000002382	-	1.498257933
224	RY*(18)O9 s(0.00%)p1.00(11.09%)d8.02(88.91%)	0.000000811	-	6.152552019
225	RY*(19)O9 s(0.56%)p99.99(97.30%)d3.81(2.13%)	0.000001634	-	5.107029464
226	RY*(20)O9 s(0.12%)p6.35(0.74%)d99.99(99.14%)	0.000000382	-	6.838809965
227	RY*(21)O9 s(72.34%)p0.04(3.14%)d0.34(24.52%)	0.000003993	-	1.275691151
228	RY*(22)O9 s(0.40%)p2.86(1.13%)d99.99(98.47%)	0.000000117	-	6.705578426
229	RY*(1)O10 s(33.55%)p1.84(61.86%)d0.14(4.59%)	0.004839485	-	0.814936296
230	RY*(2)O10 s(0.00%)p1.00(95.65%)d0.05(4.35%)	0.002704122	-	0.831832117
231	RY*(3)O10 s(15.52%)p5.31(82.42%)d0.13(2.06%)	0.001568903	-	1.051862500
232	RY*(4)O10 s(34.13%)p1.45(49.52%)d0.48(16.36%)	0.001030064	-	1.697705866
233	RY*(5)O10 s(17.19%)p4.06(69.81%)d0.76(13.01%)	0.000692133	-	1.365554101
234	RY*(6)O10 s(4.74%)p16.19(76.80%)d3.89(18.46%)	0.000516009	-	1.476371626
235	RY*(7)O10 s(0.03%)p99.99(83.56%)d99.99(16.41%)	0.000272763	-	1.051784670
236	RY*(8)O10 s(14.03%)p2.42(33.91%)d3.71(52.06%)	0.000197535	-	2.624555618
237	RY*(9)O10 s(12.77%)p1.79(22.89%)d5.04(64.34%)	0.000091351	-	2.095479491
238	RY*(10)O10 s(0.00%)p1.00(1.47%)d67.20(98.53%)	0.000071309	-	4.095417731
239	RY*(11)O10 s(0.03%)p99.99(5.54%)d99.99(94.43%)	0.000050525	-	4.073471786
240	RY*(12)O10 s(24.72%)p1.40(34.50%)d1.65(40.78%)	0.000039848	-	2.436383254
241	RY*(13)O10 s(2.96%)p8.61(25.46%)d24.19(71.58%)	0.000037216	-	2.883409289
242	RY*(14)O10 s(0.99%)p0.81(0.80%)d99.46(98.21%)	0.000001570	-	6.755653496
243	RY*(15)O10 s(99.74%)p0.00(0.09%)d0.00(0.18%)	0.000000074	-	49.431170362
244	RY*(16)O10 s(12.46%)p6.60(82.25%)d0.43(5.30%)	0.000001157	-	4.393523872
245	RY*(17)O10 s(0.00%)p1.00(14.40%)d5.94(85.60%)	0.000002417	-	1.546683383
246	RY*(18)O10 s(0.00%)p1.00(1.18%)d83.44(98.82%)	0.000000073	-	6.769685035
247	RY*(19)O10 s(0.00%)p1.00(98.36%)d0.02(1.64%)	0.000000122	-	4.955937337
248	RY*(20)O10 s(0.05%)p99.99(8.77%)d99.99(91.18%)	0.000002719	-	6.049151139
249	RY*(21)O10 s(26.79%)p1.88(50.43%)d0.85(22.77%)	0.000005007	-	3.205168468
250	RY*(22)O10 s(0.36%)p2.78(1.01%)d99.99(98.63%)	0.000000241	-	6.862411917
251	RY*(1)C11 s(28.66%)p2.27(65.06%)d0.22(6.28%)	0.003982281	-	1.043408482
252	RY*(2)C11 s(28.15%)p2.06(57.87%)d0.50(13.98%)	0.001958222	-	1.042136290
253	RY*(3)C11 s(0.00%)p1.00(74.22%)d0.35(25.78%)	0.001824726	-	1.042164181
254	RY*(4)C11 s(7.91%)p6.39(50.57%)d5.25(41.52%)	0.001101599	-	1.459598744
255	RY*(5)C11 s(2.92%)p14.33(41.90%)d18.87(55.18%)	0.000762020	-	1.257075949
256	RY*(6)C11 s(0.00%)p1.00(40.59%)d1.46(59.41%)	0.000692393	-	1.568715385
257	RY*(7)C11 s(39.15%)p1.12(43.66%)d0.44(17.20%)	0.000325259	-	1.986340004
258	RY*(8)C11 s(0.01%)p1.00(34.04%)d1.94(65.95%)	0.000160667	-	0.894486834
259	RY*(9)C11 s(20.92%)p1.42(29.80%)d2.36(49.28%)	0.000147166	-	1.712743830
260	RY*(10)C11 s(18.44%)p3.09(57.01%)d1.33(24.55%)	0.000084223	-	1.006725688
261	RY*(11)C11 s(4.70%)p12.07(56.66%)d8.23(38.64%)	0.000035989	-	2.260066293
262	RY*(12)C11 s(4.07%)p14.56(59.30%)d9.00(36.63%)	0.000012390	-	2.698518955
263	RY*(13)C11 s(24.75%)p2.72(67.27%)d0.32(7.98%)	0.000001144	-	1.573298590
264	RY*(14)C11 s(0.65%)p4.42(2.88%)d99.99(96.47%)	0.000001354	-	3.334615673
265	RY*(15)C11 s(0.00%)p1.00(18.81%)d4.32(81.19%)	0.000011041	-	1.778000042
266	RY*(16)C11 s(0.00%)p1.00(29.70%)d2.37(70.30%)	0.000005720	-	2.345067429
267	RY*(17)C11 s(96.70%)p0.03(2.97%)d0.00(0.33%)	0.000000194	-	22.473703221
268	RY*(18)C11 s(0.00%)p1.00(3.38%)d28.57(96.62%)	0.000005121	-	2.764133349
269	RY*(19)C11 s(21.06%)p2.13(44.91%)d1.62(34.02%)	0.000001706	-	1.002683532
270	RY*(20)C11 s(0.00%)p1.00(99.39%)d0.01(0.61%)	0.000001766	-	2.748269637
271	RY*(21)C11 s(0.98%)p16.31(15.91%)d85.22(83.12%)	0.000001154	-	2.364757677
272	RY*(22)C11 s(0.65%)p7.51(4.90%)d99.99(94.45%)	0.000000587	-	3.353973162
273	RY*(1)C12 s(10.06%)p8.57(86.21%)d0.37(3.72%)	0.002260997	-	0.813175379
274	RY*(2)C12 s(0.00%)p1.00(79.46%)d0.26(20.54%)	0.000703775	-	1.007576101
275	RY*(3)C12 s(33.99%)p1.84(62.52%)d0.10(3.49%)	0.000467658	-	1.636479914
276	RY*(4)C12 s(39.70%)p1.30(51.64%)d0.22(8.66%)	0.000221247	-	0.753074861
277	RY*(5)C12 s(23.27%)p0.79(18.29%)d2.51(58.44%)	0.000113462	-	1.461293814
278	RY*(6)C12 s(0.00%)p1.00(40.72%)d1.46(59.28%)	0.000117787	-	0.894243133
279	RY*(7)C12 s(2.70%)p10.67(28.76%)d25.42(68.54%)	0.000030666	-	1.368121574
280	RY*(8)C12 s(3.32%)p8.03(26.62%)d21.13(70.06%)	0.000031298	-	1.455723142
281	RY*(9)C12 s(31.30%)p1.89(59.10%)d0.31(9.60%)	0.000001011	-	1.902246927
282	RY*(10)C12 s(7.49%)p10.68(80.00%)d1.67(12.51%)	0.000004732	-	0.809362391
283	RY*(11)C12 s(6.33%)p14.20(89.86%)d0.60(3.81%)	0.000003447	-	2.805419287
284	RY*(12)C12 s(2.22%)p38.86(86.34%)d5.15(11.44%)	0.000002272	-	2.974881836
285	RY*(13)C12 s(99.76%)p0.00(0.08%)d0.00(0.16%)	0.000000203	-	23.170669918
286	RY*(14)C12 s(1.15%)p1.11(1.28%)d84.91(97.57%)	0.000000815	-	3.466291386
287	RY*(15)C12 s(7.45%)p3.66(27.26%)d8.77(65.30%)	0.000005071	-	1.591578563
288	RY*(16)C12 s(4.88%)p2.05(10.00%)d17.43(85.11%)	0.000003138	-	2.654140044
289	RY*(17)C12 s(4.37%)p3.97(17.35%)d17.90(78.28%)	0.000005551	-	1.837498974
290	RY*(18)C12 s(4.92%)p5.91(29.05%)d13.43(66.03%)	0.000003254	-	1.974338889
291	RY*(19)C12 s(9.08%)p9.65(87.66%)d0.36(3.26%)	0.000004153	-	0.420568374
292	RY*(20)C12 s(1.81%)p5.53(10.03%)d48.60(88.15%)	0.000003462	-	2.310882724
293	RY*(21)C12 s(4.85%)p1.37(6.63%)d18.24(88.52%)	0.000001992	-	1.966716134
294	RY*(22)C12 s(1.29%)p1.23(1.58%)d75.26(97.12%)	0.000001755	-	2.761328074
295	RY*(1)H13 s(91.23%)p0.10(8.77%)	0.000551573	-	0.925499668
296	RY*(2)H13 s(40.83%)p1.45(59.17%)	0.000148779	-	1.936386464
297	RY*(3)H13 s(0.00%)p1.00(100.00%)	0.000100842	-	1.937306449
298	RY*(4)H13 s(61.48%)p0.63(38.52%)	0.000064250	-	2.088887456
299	RY*(5)H13 s(6.48%)p14.43(93.52%)	0.000012734	-	2.687711061
300	RY*(1)H14 s(98.39%)p0.02(1.61%)	0.000982122	-	0.947770159
301	RY*(2)H14 s(77.20%)p0.30(22.80%)	0.000190626	-	1.933505705
302	RY*(3)H14 s(0.54%)p99.99(99.46%)	0.000113712	-	2.019718750
303	RY*(4)H14 s(20.30%)p3.93(79.70%)	0.000073289	-	2.047253725
304	RY*(5)H14 s(3.60%)p26.80(96.40%)	0.000042427	-	2.665292494
305	RY*(1)H15 s(98.39%)p0.02(1.61%)	0.000982369	-	0.947223032
306	RY*(2)H15 s(77.15%)p0.30(22.85%)	0.000190613	-	1.933452244
307	RY*(3)H15 s(0.54%)p99.99(99.46%)	0.000113725	-	2.019755186
308	RY*(4)H15 s(20.36%)p3.91(79.64%)	0.000073255	-	2.047421989
309	RY*(5)H15 s(3.59%)p26.88(96.41%)	0.000042434	-	2.665571682
310	RY*(1)H16 s(97.57%)p0.02(2.43%)	0.001311172	-	0.741016186
311	RY*(2)H16 s(69.44%)p0.44(30.56%)	0.000298015	-	2.149730200
312	RY*(3)H16 s(21.57%)p3.64(78.43%)	0.000082056	-	2.132765324
313	RY*(4)H16 s(4.74%)p20.11(95.26%)	0.000065974	-	2.368982439
314	RY*(5)H16 s(6.73%)p13.87(93.27%)	0.000040677	-	2.753194765
315	RY*(1)H17 s(97.58%)p0.02(2.42%)	0.001312214	-	0.740549530
316	RY*(2)H17 s(69.52%)p0.44(30.48%)	0.000298259	-	2.151178867
317	RY*(3)H17 s(21.52%)p3.65(78.48%)	0.000082143	-	2.132411546
318	RY*(4)H17 s(4.80%)p19.83(95.20%)	0.000065978	-	2.369283192
319	RY*(5)H17 s(6.61%)p14.12(93.39%)	0.000040848	-	2.753013648
320	RY*(1)H18 s(98.62%)p0.01(1.38%)	0.001397754	-	1.361877511
321	RY*(2)H18 s(73.81%)p0.35(26.19%)	0.000233170	-	1.788167878
322	RY*(3)H18 s(3.29%)p29.40(96.71%)	0.000189889	-	2.237477618
323	RY*(4)H18 s(18.91%)p4.29(81.09%)	0.000081586	-	2.187633990
324	RY*(5)H18 s(5.40%)p17.52(94.60%)	0.000035777	-	2.646204616
325	RY*(1)H19 s(98.77%)p0.01(1.23%)	0.001517753	-	1.396372621
326	RY*(2)H19 s(81.33%)p0.23(18.67%)	0.000243853	-	1.750596753
327	RY*(3)H19 s(0.26%)p99.99(99.74%)	0.000185676	-	2.259342485
328	RY*(4)H19 s(15.27%)p5.55(84.73%)	0.000081866	-	2.169082141
329	RY*(5)H19 s(4.39%)p21.79(95.61%)	0.000038238	-	2.689551960
330	RY*(1)O20 s(2.46%)p38.98(96.00%)d0.62(1.53%)	0.004105599	-	0.941581065
331	RY*(2)O20 s(1.50%)p62.49(93.50%)d3.34(5.00%)	0.002531829	-	0.760963530
332	RY*(3)O20 s(40.81%)p1.36(55.60%)d0.09(3.59%)	0.001574932	-	1.254600074
333	RY*(4)O20 s(24.59%)p2.87(70.57%)d0.20(4.84%)	0.001202496	-	0.477210350
334	RY*(5)O20 s(8.29%)p8.69(72.08%)d2.37(19.63%)	0.000481656	-	1.422090351
335	RY*(6)O20 s(1.22%)p61.11(74.83%)d19.56(23.95%)	0.000418207	-	1.486875707
336	RY*(7)O20 s(14.26%)p3.77(53.76%)d2.24(31.98%)	0.000216702	-	1.923709381
337	RY*(8)O20 s(0.38%)p34.68(13.04%)d99.99(86.59%)	0.000124132	-	2.316280844
338	RY*(9)O20 s(10.05%)p1.92(19.27%)d7.03(70.68%)	0.000085421	-	2.451730149
339	RY*(10)O20 s(9.04%)p0.83(7.46%)d9.23(83.49%)	0.000079597	-	2.755578304
340	RY*(11)O20 s(11.07%)p1.84(20.41%)d6.19(68.52%)	0.000049446	-	3.996055602
341	RY*(12)O20 s(0.02%)p99.99(18.27%)d99.99(81.72%)	0.000019929	-	5.080627865
342	RY*(13)O20 s(2.26%)p8.07(18.20%)d35.27(79.54%)	0.000023474	-	3.272777301
343	RY*(14)O20 s(0.42%)p99.99(88.83%)d25.65(10.75%)	0.000003356	-	4.288952749
344	RY*(15)O20 s(63.31%)p0.17(10.94%)d0.41(25.76%)	0.000012452	-	2.129725843
345	RY*(16)O20 s(0.57%)p2.03(1.15%)d99.99(98.29%)	0.000000961	-	6.475338880
346	RY*(17)O20 s(1.22%)p67.08(82.10%)d13.63(16.68%)	0.000007817	-	4.432206140
347	RY*(18)O20 s(0.61%)p6.31(3.85%)d99.99(95.54%)	0.000007462	-	6.347044275
348	RY*(19)O20 s(99.75%)p0.00(0.07%)d0.00(0.18%)	0.000000160	-	49.268844284
349	RY*(20)O20 s(0.31%)p8.64(2.65%)d99.99(97.04%)	0.000001199	-	6.415234594
350	RY*(21)O20 s(7.36%)p12.23(90.00%)d0.36(2.65%)	0.000001169	-	4.729592844
351	RY*(22)O20 s(0.53%)p15.47(8.13%)d99.99(91.34%)	0.000004896	-	5.726863092
352	RY*(1)C21 s(7.75%)p9.19(71.20%)d2.72(21.05%)	0.003769305	-	0.827375860
353	RY*(2)C21 s(4.41%)p12.48(55.11%)d9.17(40.48%)	0.002551320	-	1.048397146
354	RY*(3)C21 s(1.45%)p48.98(70.98%)d19.02(27.57%)	0.001809157	-	1.254791958
355	RY*(4)C21 s(0.50%)p99.99(66.55%)d66.53(32.95%)	0.000835679	-	1.428193123
356	RY*(5)C21 s(12.86%)p4.63(59.50%)d2.15(27.64%)	0.000470061	-	1.332584071
357	RY*(6)C21 s(42.18%)p0.28(11.72%)d1.09(46.11%)	0.000373594	-	1.590340442
358	RY*(7)C21 s(16.95%)p1.73(29.32%)d3.17(53.73%)	0.000276702	-	1.474770659
359	RY*(8)C21 s(3.52%)p14.31(50.42%)d13.07(46.05%)	0.000149263	-	2.278756665
360	RY*(9)C21 s(6.72%)p4.58(30.77%)d9.30(62.51%)	0.000108321	-	1.951113276
361	RY*(10)C21 s(6.48%)p3.48(22.51%)d10.97(71.02%)	0.000086937	-	2.002344653
362	RY*(11)C21 s(6.45%)p6.18(39.86%)d8.32(53.69%)	0.000035426	-	2.203605112
363	RY*(12)C21 s(1.83%)p9.47(17.29%)d44.31(80.88%)	0.000039370	-	1.833036759
364	RY*(13)C21 s(13.27%)p1.86(24.73%)d4.67(62.00%)	0.000017843	-	1.921538253
365	RY*(14)C21 s(3.98%)p4.88(19.43%)d19.23(76.59%)	0.000001923	-	2.775194157
366	RY*(15)C21 s(50.90%)p0.50(25.32%)d0.47(23.78%)	0.000007357	-	1.367398871
367	RY*(16)C21 s(3.13%)p22.53(70.51%)d8.42(26.36%)	0.000003318	-	2.839614549
368	RY*(17)C21 s(2.07%)p25.75(53.34%)d21.53(44.59%)	0.000010864	-	1.675528954
369	RY*(18)C21 s(3.69%)p14.34(52.96%)d11.74(43.35%)	0.000002546	-	1.389430910
370	RY*(19)C21 s(97.76%)p0.01(1.20%)d0.01(1.05%)	0.000000728	-	22.137190317
371	RY*(20)C21 s(2.93%)p2.90(8.51%)d30.18(88.56%)	0.000003419	-	3.089413185
372	RY*(21)C21 s(10.99%)p3.69(40.49%)d4.42(48.52%)	0.000002493	-	2.561183171
373	RY*(22)C21 s(0.13%)p99.99(78.83%)d99.99(21.03%)	0.000004495	-	2.972806952
374	RY*(1)C22 s(7.10%)p10.36(73.51%)d2.73(19.40%)	0.003623670	-	0.830062442
375	RY*(2)C22 s(5.54%)p11.25(62.34%)d5.80(32.12%)	0.002435076	-	1.045234196
376	RY*(3)C22 s(4.41%)p14.09(62.19%)d7.57(33.40%)	0.001934306	-	1.368916889
377	RY*(4)C22 s(1.23%)p42.32(52.02%)d38.03(46.75%)	0.000750229	-	1.599750297
378	RY*(5)C22 s(13.09%)p3.03(39.61%)d3.61(47.30%)	0.000481446	-	1.310943224
379	RY*(6)C22 s(9.47%)p6.21(58.79%)d3.35(31.74%)	0.000406637	-	1.627210114
380	RY*(7)C22 s(38.76%)p0.44(16.91%)d1.14(44.34%)	0.000246876	-	1.438542636
381	RY*(8)C22 s(8.26%)p4.57(37.77%)d6.53(53.97%)	0.000164169	-	2.154966561
382	RY*(9)C22 s(4.58%)p6.06(27.75%)d14.78(67.67%)	0.000129459	-	2.405531281
383	RY*(10)C22 s(1.16%)p42.20(49.04%)d42.85(49.80%)	0.000081926	-	1.294020505
384	RY*(11)C22 s(8.01%)p3.77(30.25%)d7.71(61.74%)	0.000063969	-	2.158516253
385	RY*(12)C22 s(10.61%)p2.98(31.66%)d5.44(57.74%)	0.000020366	-	1.622409117
386	RY*(13)C22 s(2.31%)p13.56(31.37%)d28.67(66.31%)	0.000026178	-	2.485347787
387	RY*(14)C22 s(52.36%)p0.56(29.14%)d0.35(18.50%)	0.000013669	-	1.072046633
388	RY*(15)C22 s(5.74%)p14.06(80.68%)d2.37(13.58%)	0.000007059	-	2.433017977
389	RY*(16)C22 s(2.49%)p4.73(11.77%)d34.49(85.74%)	0.000002258	-	2.764858743
390	RY*(17)C22 s(9.05%)p4.92(44.50%)d5.13(46.45%)	0.000001869	-	1.584780214
391	RY*(18)C22 s(2.52%)p24.92(62.87%)d13.71(34.61%)	0.000006372	-	2.198114952
392	RY*(19)C22 s(98.20%)p0.01(1.26%)d0.01(0.54%)	0.000000546	-	22.746621089
393	RY*(20)C22 s(5.68%)p2.19(12.43%)d14.43(81.89%)	0.000001523	-	2.692235720
394	RY*(21)C22 s(6.05%)p13.47(81.42%)d2.07(12.53%)	0.000005832	-	1.818954752
395	RY*(22)C22 s(3.38%)p0.95(3.23%)d27.64(93.39%)	0.000002064	-	3.365346759
396	RY*(1)O23 s(5.02%)p18.47(92.73%)d0.45(2.25%)	0.004394835	-	0.847247386
397	RY*(2)O23 s(0.15%)p99.99(92.54%)d47.70(7.31%)	0.002300004	-	0.830481331
398	RY*(3)O23 s(31.45%)p2.14(67.35%)d0.04(1.20%)	0.001471698	-	1.251850668
399	RY*(4)O23 s(36.26%)p1.66(60.21%)d0.10(3.53%)	0.001136718	-	0.587619245
400	RY*(5)O23 s(4.20%)p19.09(80.16%)d3.72(15.64%)	0.000617753	-	1.360647809
401	RY*(6)O23 s(10.68%)p5.74(61.28%)d2.62(28.03%)	0.000475024	-	1.413979691
402	RY*(7)O23 s(5.40%)p14.15(76.38%)d3.38(18.22%)	0.000251459	-	1.668735362
403	RY*(8)O23 s(7.63%)p2.63(20.09%)d9.47(72.28%)	0.000112562	-	2.377809169
404	RY*(9)O23 s(0.24%)p46.13(11.11%)d99.99(88.65%)	0.000109987	-	2.574105344
405	RY*(10)O23 s(7.39%)p1.61(11.91%)d10.92(80.71%)	0.000075380	-	2.109525766
406	RY*(11)O23 s(44.24%)p0.12(5.18%)d1.14(50.57%)	0.000041803	-	3.724327191
407	RY*(12)O23 s(2.31%)p2.89(6.69%)d39.36(91.00%)	0.000035505	-	3.519833583
408	RY*(13)O23 s(3.57%)p3.83(13.69%)d23.14(82.74%)	0.000016334	-	2.531409645
409	RY*(14)O23 s(3.37%)p1.11(3.74%)d27.55(92.89%)	0.000003107	-	6.273965275
410	RY*(15)O23 s(1.94%)p48.04(93.29%)d2.46(4.77%)	0.000011110	-	5.167408793
411	RY*(16)O23 s(2.17%)p1.54(3.34%)d43.52(94.49%)	0.000004172	-	6.069149450
412	RY*(17)O23 s(1.76%)p53.86(94.76%)d1.98(3.48%)	0.000004784	-	4.807231075
413	RY*(18)O23 s(14.48%)p0.15(2.19%)d5.75(83.33%)	0.000003392	-	5.654018157
414	RY*(19)O23 s(0.64%)p99.99(96.06%)d5.11(3.29%)	0.000003603	-	4.695736136
415	RY*(20)O23 s(2.12%)p1.11(2.35%)d45.10(95.53%)	0.000004354	-	6.252432985
416	RY*(21)O23 s(99.26%)p0.01(0.67%)d0.00(0.08%)	0.000000128	-	48.950031682
417	RY*(22)O23 s(15.73%)p0.32(5.01%)d5.04(79.26%)	0.000003103	-	5.083369118
418	RY*(1)H24 s(99.62%)p0.00(0.38%)	0.001466545	-	0.764600138
419	RY*(2)H24 s(68.92%)p0.45(31.08%)	0.000277619	-	2.065537893
420	RY*(3)H24 s(14.70%)p5.80(85.30%)	0.000107150	-	2.300687243
421	RY*(4)H24 s(9.14%)p9.94(90.86%)	0.000071564	-	2.304852908
422	RY*(5)H24 s(7.65%)p12.06(92.35%)	0.000049509	-	2.764080532
423	RY*(1)H25 s(98.89%)p0.01(1.11%)	0.000793014	-	0.705497210
424	RY*(2)H25 s(76.67%)p0.30(23.33%)	0.000259128	-	2.103623780
425	RY*(3)H25 s(17.38%)p4.76(82.62%)	0.000099746	-	2.170168630
426	RY*(4)H25 s(2.25%)p43.50(97.75%)	0.000041659	-	2.511139083
427	RY*(5)H25 s(4.86%)p19.59(95.14%)	0.000045447	-	2.656993134
428	RY*(1)H26 s(99.60%)p0.00(0.40%)	0.001067530	-	0.609237302
429	RY*(2)H26 s(77.58%)p0.29(22.42%)	0.000292094	-	2.150582964
430	RY*(3)H26 s(11.98%)p7.34(88.02%)	0.000093762	-	2.168108144
431	RY*(4)H26 s(1.70%)p57.87(98.30%)	0.000048221	-	2.412785988
432	RY*(5)H26 s(9.18%)p9.89(90.82%)	0.000042216	-	2.769343515
433	RY*(1)H27 s(99.46%)p0.01(0.54%)	0.001489064	-	0.822353422
434	RY*(2)H27 s(74.53%)p0.34(25.47%)	0.000319424	-	2.030011323
435	RY*(3)H27 s(16.20%)p5.17(83.80%)	0.000097808	-	2.179842863
436	RY*(4)H27 s(1.72%)p57.00(98.28%)	0.000062854	-	2.432796440
437	RY*(5)H27 s(8.12%)p11.31(91.88%)	0.000051246	-	2.713880222
438	RY*(1)H28 s(97.34%)p0.03(2.66%)	0.000994717	-	1.057146389
439	RY*(2)H28 s(78.91%)p0.27(21.09%)	0.000204327	-	1.982927123
440	RY*(3)H28 s(0.07%)p99.99(99.93%)	0.000163700	-	2.327207049
441	RY*(4)H28 s(21.40%)p3.67(78.60%)	0.000088727	-	2.225801205
442	RY*(5)H28 s(2.30%)p42.41(97.70%)	0.000034719	-	2.871239054
443	RY*(1)H29 s(97.13%)p0.03(2.87%)	0.000956561	-	1.024164916
444	RY*(2)H29 s(78.22%)p0.28(21.78%)	0.000196480	-	2.019458147
445	RY*(3)H29 s(0.08%)p99.99(99.92%)	0.000165719	-	2.340844636
446	RY*(4)H29 s(22.14%)p3.52(77.86%)	0.000080087	-	2.223371013
447	RY*(5)H29 s(2.47%)p39.49(97.53%)	0.000033965	-	2.880115706

Natural Bond Orbitals


Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	631, 632	1.979383690	-	-0.611971193
2	BD(1)C1-C8	633, 634	1.977769414	-	-0.644705547
3	BD(1)C1-H18	635, 636	1.962809049	-	-0.499192805
4	BD(1)C1-H19	637, 638	1.963153137	-	-0.499012042
5	BD(1)C2-C3	639, 640	1.975876301	-	-0.627565838
6	BD(1)C2-H28	641, 642	1.970004915	-	-0.487409227
7	BD(1)C2-H29	643, 644	1.970721695	-	-0.487281359
8	BD(1)C3-C4	645, 646	1.983379229	-	-0.631375306
9	BD(1)C3-O20	647, 648	1.987068027	-	-0.815750271
10	BD(1)C3-O23	649, 650	1.986642733	-	-0.827567934
11	BD(1)C4-H5	651, 652	1.984840333	-	-0.500959458
12	BD(1)C4-H6	653, 654	1.980581988	-	-0.499333728
13	BD(1)C4-H7	655, 656	1.981466768	-	-0.500069879
14	BD(1)C8-O9	657, 658	1.996051953	-	-1.092599207
15	BD(2)C8-O9	659, 660	1.990727497	-	-0.385601280
16	BD(1)C8-O10	661, 662	1.992027047	-	-0.914836599
17	BD(1)O10-C11	663, 664	1.988752920	-	-0.808361254
18	BD(1)C11-C12	665, 666	1.991291961	-	-0.636577450
19	BD(1)C11-H16	667, 668	1.985320650	-	-0.517042493
20	BD(1)C11-H17	669, 670	1.985321857	-	-0.517038996
21	BD(1)C12-H13	671, 672	1.981924702	-	-0.507292816
22	BD(1)C12-H14	673, 674	1.988016164	-	-0.506331411
23	BD(1)C12-H15	675, 676	1.988016366	-	-0.506333947
24	BD(1)O20-C21	677, 678	1.984263236	-	-0.797523334
25	BD(1)C21-C22	679, 680	1.992355358	-	-0.633447951
26	BD(1)C21-H26	681, 682	1.984654619	-	-0.526171507
27	BD(1)C21-H27	683, 684	1.988221884	-	-0.521439985
28	BD(1)C22-O23	685, 686	1.984195830	-	-0.800144980
29	BD(1)C22-H24	687, 688	1.988473126	-	-0.525097145
30	BD(1)C22-H25	689, 690	1.983855004	-	-0.529969404
31	CR(1)C1	691	1.999163262	-	-10.039733166
32	CR(1)C2	692	1.999100714	-	-10.023470401
33	CR(1)C3	693	1.999142724	-	-10.160530976
34	CR(1)C4	694	1.999203690	-	-10.015039038
35	CR(1)C8	695	1.999401306	-	-10.180564325
36	CR(1)O9	696	1.999733029	-	-18.839287156
37	CR(1)O10	697	1.999709041	-	-18.961342987
38	CR(1)C11	698	1.999214566	-	-10.103232989
39	CR(1)C12	699	1.999358406	-	-10.029808526
40	CR(1)O20	700	1.999743631	-	-18.923347135
41	CR(1)C21	701	1.999217971	-	-10.102127129
42	CR(1)C22	702	1.999221356	-	-10.103360028
43	CR(1)O23	703	1.999742126	-	-18.924573018
44	LP(1)O9	704	1.978459358	-	-0.694787610
45	LP(2)O9	705	1.853954408	-	-0.265171919
46	LP(1)O10	706	1.966419273	-	-0.572956416
47	LP(2)O10	707	1.799775820	-	-0.326487194
48	LP(1)O20	708	1.960718896	-	-0.570992756
49	LP(2)O20	709	1.926049169	-	-0.301283639
50	LP(1)O23	710	1.961423362	-	-0.579595485
51	LP(2)O23	711	1.917172308	-	-0.306493810
52	RY*(1)C1	712	0.004391193	-	0.901367727
53	RY*(2)C1	713	0.002830217	-	0.901137270
54	RY*(3)C1	714	0.001675398	-	0.966205269
55	RY*(4)C1	715	0.000920724	-	1.502822711
56	RY*(5)C1	716	0.000499062	-	1.057227639
57	RY*(6)C1	717	0.000346791	-	1.309409542
58	RY*(7)C1	718	0.000302924	-	1.308722721
59	RY*(8)C1	719	0.000185306	-	2.930767058
60	RY*(9)C1	720	0.000143251	-	2.127414003
61	RY*(10)C1	721	0.000118990	-	2.921438947
62	RY*(11)C1	722	0.000102302	-	1.156887676
63	RY*(12)C1	723	0.000057088	-	1.777112034
64	RY*(13)C1	724	0.000043414	-	3.411046428
65	RY*(14)C1	725	0.000028776	-	1.361480938
66	RY*(15)C1	726	0.000007408	-	2.012797899
67	RY*(16)C1	727	0.000017077	-	3.122190304
68	RY*(17)C1	728	0.000009495	-	1.285403067
69	RY*(18)C1	729	0.000004870	-	2.624270739
70	RY*(19)C1	730	0.000009171	-	3.172734763
71	RY*(20)C1	731	0.000012104	-	2.281916583
72	RY*(21)C1	732	0.000000736	-	22.086162949
73	RY*(22)C1	733	0.000003748	-	3.527926700
74	RY*(1)C2	734	0.004415176	-	0.817951676
75	RY*(2)C2	735	0.004127015	-	0.809578817
76	RY*(3)C2	736	0.003605758	-	0.880331396
77	RY*(4)C2	737	0.001050704	-	1.051171869
78	RY*(5)C2	738	0.000517823	-	1.447504847
79	RY*(6)C2	739	0.000457773	-	1.649696802
80	RY*(7)C2	740	0.000321404	-	1.568196286
81	RY*(8)C2	741	0.000191069	-	3.139798146
82	RY*(9)C2	742	0.000152902	-	1.372024639
83	RY*(10)C2	743	0.000118210	-	2.269942177
84	RY*(11)C2	744	0.000098316	-	1.830924580
85	RY*(12)C2	745	0.000074867	-	1.331716505
86	RY*(13)C2	746	0.000084284	-	1.548039731
87	RY*(14)C2	747	0.000046017	-	2.747908408
88	RY*(15)C2	748	0.000045453	-	1.500352801
89	RY*(16)C2	749	0.000016828	-	3.302288616
90	RY*(17)C2	750	0.000016265	-	1.400226144
91	RY*(18)C2	751	0.000015625	-	2.380599772
92	RY*(19)C2	752	0.000002914	-	3.429353817
93	RY*(20)C2	753	0.000008065	-	3.033343000
94	RY*(21)C2	754	0.000000316	-	22.628983619
95	RY*(22)C2	755	0.000001835	-	3.486039971
96	RY*(1)C3	756	0.009861838	-	0.869075106
97	RY*(2)C3	757	0.006247352	-	1.124369361
98	RY*(3)C3	758	0.003938199	-	1.165314143
99	RY*(4)C3	759	0.001609552	-	1.980025178
100	RY*(5)C3	760	0.001390832	-	1.902760221
101	RY*(6)C3	761	0.001199142	-	1.929240198
102	RY*(7)C3	762	0.000773200	-	1.901035411
103	RY*(8)C3	763	0.000723500	-	2.163667367
104	RY*(9)C3	764	0.000567932	-	3.019697971
105	RY*(10)C3	765	0.000363637	-	2.214606045
106	RY*(11)C3	766	0.000307597	-	2.219940865
107	RY*(12)C3	767	0.000185387	-	2.036263379
108	RY*(13)C3	768	0.000136393	-	2.994963261
109	RY*(14)C3	769	0.000105731	-	2.378635195
110	RY*(15)C3	770	0.000041124	-	2.970123473
111	RY*(16)C3	771	0.000022708	-	3.880682922
112	RY*(17)C3	772	0.000011747	-	2.304839879
113	RY*(18)C3	773	0.000013786	-	2.482288096
114	RY*(19)C3	774	0.000004255	-	20.021380324
115	RY*(20)C3	775	0.000004302	-	2.092401618
116	RY*(21)C3	776	0.000013039	-	2.156586814
117	RY*(22)C3	777	0.000009708	-	3.141578040
118	RY*(1)C4	778	0.003450822	-	0.772152813
119	RY*(2)C4	779	0.001797582	-	0.773483358
120	RY*(3)C4	780	0.001135647	-	0.782124984
121	RY*(4)C4	781	0.000405919	-	1.131146027
122	RY*(5)C4	782	0.000318665	-	1.286857332
123	RY*(6)C4	783	0.000210464	-	1.021290578
124	RY*(7)C4	784	0.000145870	-	1.787567194
125	RY*(8)C4	785	0.000109739	-	1.429727193
126	RY*(9)C4	786	0.000078848	-	1.443953985
127	RY*(10)C4	787	0.000058797	-	1.382754725
128	RY*(11)C4	788	0.000013070	-	1.474561305
129	RY*(12)C4	789	0.000007547	-	3.006900411
130	RY*(13)C4	790	0.000004527	-	2.347803465
131	RY*(14)C4	791	0.000002745	-	3.284914322
132	RY*(15)C4	792	0.000002328	-	3.354404388
133	RY*(16)C4	793	0.000011152	-	1.474796501
134	RY*(17)C4	794	0.000000353	-	21.897109069
135	RY*(18)C4	795	0.000008129	-	2.963627741
136	RY*(19)C4	796	0.000002614	-	0.688707941
137	RY*(20)C4	797	0.000004675	-	2.295999742
138	RY*(21)C4	798	0.000000751	-	3.370455217
139	RY*(22)C4	799	0.000003250	-	3.472520676
140	RY*(1)H5	800	0.001144513	-	1.148943381
141	RY*(2)H5	801	0.000148825	-	1.952367103
142	RY*(3)H5	802	0.000123227	-	2.270178708
143	RY*(4)H5	803	0.000123873	-	1.979719883
144	RY*(5)H5	804	0.000032354	-	2.491202771
145	RY*(1)H6	805	0.000858140	-	1.025952720
146	RY*(2)H6	806	0.000152967	-	1.969890464
147	RY*(3)H6	807	0.000111478	-	2.224593755
148	RY*(4)H6	808	0.000105683	-	2.065780413
149	RY*(5)H6	809	0.000027764	-	2.609856888
150	RY*(1)H7	810	0.000864628	-	0.987066809
151	RY*(2)H7	811	0.000161511	-	1.996035735
152	RY*(3)H7	812	0.000110616	-	2.321082172
153	RY*(4)H7	813	0.000098756	-	2.020272369
154	RY*(5)H7	814	0.000027476	-	2.582605636
155	RY*(1)C8	815	0.019080357	-	1.098154228
156	RY*(2)C8	816	0.005177290	-	1.630840461
157	RY*(3)C8	817	0.002559566	-	2.410465030
158	RY*(4)C8	818	0.002384356	-	2.852876979
159	RY*(5)C8	819	0.000980913	-	1.335117451
160	RY*(6)C8	820	0.000898286	-	2.705304423
161	RY*(7)C8	821	0.000683404	-	0.903688857
162	RY*(8)C8	822	0.000298453	-	1.491543248
163	RY*(9)C8	823	0.000194784	-	0.970855212
164	RY*(10)C8	824	0.000112393	-	1.441339458
165	RY*(11)C8	825	0.000098554	-	11.886463172
166	RY*(12)C8	826	0.000063607	-	1.090374896
167	RY*(13)C8	827	0.000044699	-	1.848355659
168	RY*(14)C8	828	0.000007314	-	3.038034275
169	RY*(15)C8	829	0.000005705	-	8.332560531
170	RY*(16)C8	830	0.000007807	-	3.040647661
171	RY*(17)C8	831	0.000009913	-	4.714842348
172	RY*(18)C8	832	0.000008990	-	2.731893974
173	RY*(19)C8	833	0.000006146	-	2.724483651
174	RY*(20)C8	834	0.000004216	-	3.495458500
175	RY*(21)C8	835	0.000002971	-	3.004565955
176	RY*(22)C8	836	0.000008278	-	3.418410227
177	RY*(1)O9	837	0.002405196	-	1.011023198
178	RY*(2)O9	838	0.001497565	-	0.603817353
179	RY*(3)O9	839	0.000515720	-	1.761554790
180	RY*(4)O9	840	0.000289287	-	1.196459632
181	RY*(5)O9	841	0.000180843	-	2.060012636
182	RY*(6)O9	842	0.000137849	-	1.661353700
183	RY*(7)O9	843	0.000126565	-	2.334234900
184	RY*(8)O9	844	0.000066955	-	2.038200949
185	RY*(9)O9	845	0.000034484	-	1.823259840
186	RY*(10)O9	846	0.000033289	-	2.014062024
187	RY*(11)O9	847	0.000025587	-	2.376829152
188	RY*(12)O9	848	0.000000161	-	4.997254007
189	RY*(13)O9	849	0.000000025	-	49.534812925
190	RY*(14)O9	850	0.000001445	-	6.169251919
191	RY*(15)O9	851	0.000002512	-	3.531547171
192	RY*(16)O9	852	0.000000030	-	6.587203559
193	RY*(17)O9	853	0.000002382	-	1.498257933
194	RY*(18)O9	854	0.000000811	-	6.152552019
195	RY*(19)O9	855	0.000001634	-	5.107029464
196	RY*(20)O9	856	0.000000382	-	6.838809965
197	RY*(21)O9	857	0.000003993	-	1.275691151
198	RY*(22)O9	858	0.000000117	-	6.705578426
199	RY*(1)O10	859	0.004839485	-	0.814936296
200	RY*(2)O10	860	0.002704122	-	0.831832117
201	RY*(3)O10	861	0.001568903	-	1.051862500
202	RY*(4)O10	862	0.001030064	-	1.697705866
203	RY*(5)O10	863	0.000692133	-	1.365554101
204	RY*(6)O10	864	0.000516009	-	1.476371626
205	RY*(7)O10	865	0.000272763	-	1.051784670
206	RY*(8)O10	866	0.000197535	-	2.624555618
207	RY*(9)O10	867	0.000091351	-	2.095479491
208	RY*(10)O10	868	0.000071309	-	4.095417731
209	RY*(11)O10	869	0.000050525	-	4.073471786
210	RY*(12)O10	870	0.000039848	-	2.436383254
211	RY*(13)O10	871	0.000037216	-	2.883409289
212	RY*(14)O10	872	0.000001570	-	6.755653496
213	RY*(15)O10	873	0.000000074	-	49.431170362
214	RY*(16)O10	874	0.000001157	-	4.393523872
215	RY*(17)O10	875	0.000002417	-	1.546683383
216	RY*(18)O10	876	0.000000073	-	6.769685035
217	RY*(19)O10	877	0.000000122	-	4.955937337
218	RY*(20)O10	878	0.000002719	-	6.049151139
219	RY*(21)O10	879	0.000005007	-	3.205168468
220	RY*(22)O10	880	0.000000241	-	6.862411917
221	RY*(1)C11	881	0.003982281	-	1.043408482
222	RY*(2)C11	882	0.001958222	-	1.042136290
223	RY*(3)C11	883	0.001824726	-	1.042164181
224	RY*(4)C11	884	0.001101599	-	1.459598744
225	RY*(5)C11	885	0.000762020	-	1.257075949
226	RY*(6)C11	886	0.000692393	-	1.568715385
227	RY*(7)C11	887	0.000325259	-	1.986340004
228	RY*(8)C11	888	0.000160667	-	0.894486834
229	RY*(9)C11	889	0.000147166	-	1.712743830
230	RY*(10)C11	890	0.000084223	-	1.006725688
231	RY*(11)C11	891	0.000035989	-	2.260066293
232	RY*(12)C11	892	0.000012390	-	2.698518955
233	RY*(13)C11	893	0.000001144	-	1.573298590
234	RY*(14)C11	894	0.000001354	-	3.334615673
235	RY*(15)C11	895	0.000011041	-	1.778000042
236	RY*(16)C11	896	0.000005720	-	2.345067429
237	RY*(17)C11	897	0.000000194	-	22.473703221
238	RY*(18)C11	898	0.000005121	-	2.764133349
239	RY*(19)C11	899	0.000001706	-	1.002683532
240	RY*(20)C11	900	0.000001766	-	2.748269637
241	RY*(21)C11	901	0.000001154	-	2.364757677
242	RY*(22)C11	902	0.000000587	-	3.353973162
243	RY*(1)C12	903	0.002260997	-	0.813175379
244	RY*(2)C12	904	0.000703775	-	1.007576101
245	RY*(3)C12	905	0.000467658	-	1.636479914
246	RY*(4)C12	906	0.000221247	-	0.753074861
247	RY*(5)C12	907	0.000113462	-	1.461293814
248	RY*(6)C12	908	0.000117787	-	0.894243133
249	RY*(7)C12	909	0.000030666	-	1.368121574
250	RY*(8)C12	910	0.000031298	-	1.455723142
251	RY*(9)C12	911	0.000001011	-	1.902246927
252	RY*(10)C12	912	0.000004732	-	0.809362391
253	RY*(11)C12	913	0.000003447	-	2.805419287
254	RY*(12)C12	914	0.000002272	-	2.974881836
255	RY*(13)C12	915	0.000000203	-	23.170669918
256	RY*(14)C12	916	0.000000815	-	3.466291386
257	RY*(15)C12	917	0.000005071	-	1.591578563
258	RY*(16)C12	918	0.000003138	-	2.654140044
259	RY*(17)C12	919	0.000005551	-	1.837498974
260	RY*(18)C12	920	0.000003254	-	1.974338889
261	RY*(19)C12	921	0.000004153	-	0.420568374
262	RY*(20)C12	922	0.000003462	-	2.310882724
263	RY*(21)C12	923	0.000001992	-	1.966716134
264	RY*(22)C12	924	0.000001755	-	2.761328074
265	RY*(1)H13	925	0.000551573	-	0.925499668
266	RY*(2)H13	926	0.000148779	-	1.936386464
267	RY*(3)H13	927	0.000100842	-	1.937306449
268	RY*(4)H13	928	0.000064250	-	2.088887456
269	RY*(5)H13	929	0.000012734	-	2.687711061
270	RY*(1)H14	930	0.000982122	-	0.947770159
271	RY*(2)H14	931	0.000190626	-	1.933505705
272	RY*(3)H14	932	0.000113712	-	2.019718750
273	RY*(4)H14	933	0.000073289	-	2.047253725
274	RY*(5)H14	934	0.000042427	-	2.665292494
275	RY*(1)H15	935	0.000982369	-	0.947223032
276	RY*(2)H15	936	0.000190613	-	1.933452244
277	RY*(3)H15	937	0.000113725	-	2.019755186
278	RY*(4)H15	938	0.000073255	-	2.047421989
279	RY*(5)H15	939	0.000042434	-	2.665571682
280	RY*(1)H16	940	0.001311172	-	0.741016186
281	RY*(2)H16	941	0.000298015	-	2.149730200
282	RY*(3)H16	942	0.000082056	-	2.132765324
283	RY*(4)H16	943	0.000065974	-	2.368982439
284	RY*(5)H16	944	0.000040677	-	2.753194765
285	RY*(1)H17	945	0.001312214	-	0.740549530
286	RY*(2)H17	946	0.000298259	-	2.151178867
287	RY*(3)H17	947	0.000082143	-	2.132411546
288	RY*(4)H17	948	0.000065978	-	2.369283192
289	RY*(5)H17	949	0.000040848	-	2.753013648
290	RY*(1)H18	950	0.001397754	-	1.361877511
291	RY*(2)H18	951	0.000233170	-	1.788167878
292	RY*(3)H18	952	0.000189889	-	2.237477618
293	RY*(4)H18	953	0.000081586	-	2.187633990
294	RY*(5)H18	954	0.000035777	-	2.646204616
295	RY*(1)H19	955	0.001517753	-	1.396372621
296	RY*(2)H19	956	0.000243853	-	1.750596753
297	RY*(3)H19	957	0.000185676	-	2.259342485
298	RY*(4)H19	958	0.000081866	-	2.169082141
299	RY*(5)H19	959	0.000038238	-	2.689551960
300	RY*(1)O20	960	0.004105599	-	0.941581065
301	RY*(2)O20	961	0.002531829	-	0.760963530
302	RY*(3)O20	962	0.001574932	-	1.254600074
303	RY*(4)O20	963	0.001202496	-	0.477210350
304	RY*(5)O20	964	0.000481656	-	1.422090351
305	RY*(6)O20	965	0.000418207	-	1.486875707
306	RY*(7)O20	966	0.000216702	-	1.923709381
307	RY*(8)O20	967	0.000124132	-	2.316280844
308	RY*(9)O20	968	0.000085421	-	2.451730149
309	RY*(10)O20	969	0.000079597	-	2.755578304
310	RY*(11)O20	970	0.000049446	-	3.996055602
311	RY*(12)O20	971	0.000019929	-	5.080627865
312	RY*(13)O20	972	0.000023474	-	3.272777301
313	RY*(14)O20	973	0.000003356	-	4.288952749
314	RY*(15)O20	974	0.000012452	-	2.129725843
315	RY*(16)O20	975	0.000000961	-	6.475338880
316	RY*(17)O20	976	0.000007817	-	4.432206140
317	RY*(18)O20	977	0.000007462	-	6.347044275
318	RY*(19)O20	978	0.000000160	-	49.268844284
319	RY*(20)O20	979	0.000001199	-	6.415234594
320	RY*(21)O20	980	0.000001169	-	4.729592844
321	RY*(22)O20	981	0.000004896	-	5.726863092
322	RY*(1)C21	982	0.003769305	-	0.827375860
323	RY*(2)C21	983	0.002551320	-	1.048397146
324	RY*(3)C21	984	0.001809157	-	1.254791958
325	RY*(4)C21	985	0.000835679	-	1.428193123
326	RY*(5)C21	986	0.000470061	-	1.332584071
327	RY*(6)C21	987	0.000373594	-	1.590340442
328	RY*(7)C21	988	0.000276702	-	1.474770659
329	RY*(8)C21	989	0.000149263	-	2.278756665
330	RY*(9)C21	990	0.000108321	-	1.951113276
331	RY*(10)C21	991	0.000086937	-	2.002344653
332	RY*(11)C21	992	0.000035426	-	2.203605112
333	RY*(12)C21	993	0.000039370	-	1.833036759
334	RY*(13)C21	994	0.000017843	-	1.921538253
335	RY*(14)C21	995	0.000001923	-	2.775194157
336	RY*(15)C21	996	0.000007357	-	1.367398871
337	RY*(16)C21	997	0.000003318	-	2.839614549
338	RY*(17)C21	998	0.000010864	-	1.675528954
339	RY*(18)C21	999	0.000002546	-	1.389430910
340	RY*(19)C21	1000	0.000000728	-	22.137190317
341	RY*(20)C21	1001	0.000003419	-	3.089413185
342	RY*(21)C21	1002	0.000002493	-	2.561183171
343	RY*(22)C21	1003	0.000004495	-	2.972806952
344	RY*(1)C22	1004	0.003623670	-	0.830062442
345	RY*(2)C22	1005	0.002435076	-	1.045234196
346	RY*(3)C22	1006	0.001934306	-	1.368916889
347	RY*(4)C22	1007	0.000750229	-	1.599750297
348	RY*(5)C22	1008	0.000481446	-	1.310943224
349	RY*(6)C22	1009	0.000406637	-	1.627210114
350	RY*(7)C22	1010	0.000246876	-	1.438542636
351	RY*(8)C22	1011	0.000164169	-	2.154966561
352	RY*(9)C22	1012	0.000129459	-	2.405531281
353	RY*(10)C22	1013	0.000081926	-	1.294020505
354	RY*(11)C22	1014	0.000063969	-	2.158516253
355	RY*(12)C22	1015	0.000020366	-	1.622409117
356	RY*(13)C22	1016	0.000026178	-	2.485347787
357	RY*(14)C22	1017	0.000013669	-	1.072046633
358	RY*(15)C22	1018	0.000007059	-	2.433017977
359	RY*(16)C22	1019	0.000002258	-	2.764858743
360	RY*(17)C22	1020	0.000001869	-	1.584780214
361	RY*(18)C22	1021	0.000006372	-	2.198114952
362	RY*(19)C22	1022	0.000000546	-	22.746621089
363	RY*(20)C22	1023	0.000001523	-	2.692235720
364	RY*(21)C22	1024	0.000005832	-	1.818954752
365	RY*(22)C22	1025	0.000002064	-	3.365346759
366	RY*(1)O23	1026	0.004394835	-	0.847247386
367	RY*(2)O23	1027	0.002300004	-	0.830481331
368	RY*(3)O23	1028	0.001471698	-	1.251850668
369	RY*(4)O23	1029	0.001136718	-	0.587619245
370	RY*(5)O23	1030	0.000617753	-	1.360647809
371	RY*(6)O23	1031	0.000475024	-	1.413979691
372	RY*(7)O23	1032	0.000251459	-	1.668735362
373	RY*(8)O23	1033	0.000112562	-	2.377809169
374	RY*(9)O23	1034	0.000109987	-	2.574105344
375	RY*(10)O23	1035	0.000075380	-	2.109525766
376	RY*(11)O23	1036	0.000041803	-	3.724327191
377	RY*(12)O23	1037	0.000035505	-	3.519833583
378	RY*(13)O23	1038	0.000016334	-	2.531409645
379	RY*(14)O23	1039	0.000003107	-	6.273965275
380	RY*(15)O23	1040	0.000011110	-	5.167408793
381	RY*(16)O23	1041	0.000004172	-	6.069149450
382	RY*(17)O23	1042	0.000004784	-	4.807231075
383	RY*(18)O23	1043	0.000003392	-	5.654018157
384	RY*(19)O23	1044	0.000003603	-	4.695736136
385	RY*(20)O23	1045	0.000004354	-	6.252432985
386	RY*(21)O23	1046	0.000000128	-	48.950031682
387	RY*(22)O23	1047	0.000003103	-	5.083369118
388	RY*(1)H24	1048	0.001466545	-	0.764600138
389	RY*(2)H24	1049	0.000277619	-	2.065537893
390	RY*(3)H24	1050	0.000107150	-	2.300687243
391	RY*(4)H24	1051	0.000071564	-	2.304852908
392	RY*(5)H24	1052	0.000049509	-	2.764080532
393	RY*(1)H25	1053	0.000793014	-	0.705497210
394	RY*(2)H25	1054	0.000259128	-	2.103623780
395	RY*(3)H25	1055	0.000099746	-	2.170168630
396	RY*(4)H25	1056	0.000041659	-	2.511139083
397	RY*(5)H25	1057	0.000045447	-	2.656993134
398	RY*(1)H26	1058	0.001067530	-	0.609237302
399	RY*(2)H26	1059	0.000292094	-	2.150582964
400	RY*(3)H26	1060	0.000093762	-	2.168108144
401	RY*(4)H26	1061	0.000048221	-	2.412785988
402	RY*(5)H26	1062	0.000042216	-	2.769343515
403	RY*(1)H27	1063	0.001489064	-	0.822353422
404	RY*(2)H27	1064	0.000319424	-	2.030011323
405	RY*(3)H27	1065	0.000097808	-	2.179842863
406	RY*(4)H27	1066	0.000062854	-	2.432796440
407	RY*(5)H27	1067	0.000051246	-	2.713880222
408	RY*(1)H28	1068	0.000994717	-	1.057146389
409	RY*(2)H28	1069	0.000204327	-	1.982927123
410	RY*(3)H28	1070	0.000163700	-	2.327207049
411	RY*(4)H28	1071	0.000088727	-	2.225801205
412	RY*(5)H28	1072	0.000034719	-	2.871239054
413	RY*(1)H29	1073	0.000956561	-	1.024164916
414	RY*(2)H29	1074	0.000196480	-	2.019458147
415	RY*(3)H29	1075	0.000165719	-	2.340844636
416	RY*(4)H29	1076	0.000080087	-	2.223371013
417	RY*(5)H29	1077	0.000033965	-	2.880115706
418	BD*(1)C1-C2		0.010862487	-	0.393360832
419	BD*(1)C1-C8		0.057671705	-	0.386385217
420	BD*(1)C1-H18		0.013717194	-	0.396002174
421	BD*(1)C1-H19		0.013639282	-	0.397912655
422	BD*(1)C2-C3		0.038173346	-	0.385040111
423	BD*(1)C2-H28		0.012498229	-	0.404518190
424	BD*(1)C2-H29		0.011959381	-	0.404832766
425	BD*(1)C3-C4		0.038519672	-	0.371477960
426	BD*(1)C3-O20		0.071073627	-	0.263095350
427	BD*(1)C3-O23		0.063501479	-	0.273017830
428	BD*(1)C4-H5		0.005309402	-	0.402012715
429	BD*(1)C4-H6		0.005975133	-	0.402591251
430	BD*(1)C4-H7		0.006648696	-	0.401896917
431	BD*(1)C8-O9		0.022763220	-	0.620091376
432	BD*(2)C8-O9		0.221169387	-	0.007883923
433	BD*(1)C8-O10		0.101382363	-	0.364184499
434	BD*(1)O10-C11		0.034072718	-	0.251064317
435	BD*(1)C11-C12		0.007224011	-	0.385027998
436	BD*(1)C11-H16		0.020937165	-	0.386509150
437	BD*(1)C11-H17		0.020939669	-	0.386511067
438	BD*(1)C12-H13		0.004335892	-	0.389012627
439	BD*(1)C12-H14		0.008454641	-	0.393788686
440	BD*(1)C12-H15		0.008455264	-	0.393780179
441	BD*(1)O20-C21		0.016742369	-	0.285893136
442	BD*(1)C21-C22		0.024691274	-	0.353441549
443	BD*(1)C21-H26		0.018752359	-	0.383340527
444	BD*(1)C21-H27		0.028920230	-	0.377275012
445	BD*(1)C22-O23		0.017745878	-	0.285064183
446	BD*(1)C22-H24		0.029552100	-	0.372807239
447	BD*(1)C22-H25		0.015575475	-	0.384499273

Quote

When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp