WebMO Job Summary

385108: C9H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate, 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	C9H9ClO3(2-)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-1034.45906239 Hartree
Dipole Moment	14.8637 Debye
Server	class (386691)
CPU time	1049.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.3410091	0.04473124871
b	0.2656287	0.00886041970
c	0.2616179	0.00872663381

Partial Charges

Atom	Symbol	Charge
1	C	-0.593419
2	C	0.858037
3	C	-0.582971
4	C	0.362163
5	C	-0.008272
6	O	-0.510394
7	C	-0.299680
8	C	-0.493490
9	H	0.017993
10	H	0.036084
11	H	0.164663
12	H	0.035544
13	H	0.079899
14	H	0.090815
15	H	0.092296
16	C	-0.230880
17	H	0.168140
18	H	0.156654
19	C	0.537556
20	O	-0.608540
21	O	-0.597916
22	Cl	-0.674279

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-101.20647
2	-	2	-	-18.82726
3	-	2	-	-18.78286
4	-	2	-	-18.78267
5	-	2	-	-9.98257
6	-	2	-	-9.98126
7	-	2	-	-9.9766
8	-	2	-	-9.96958
9	-	2	-	-9.94962
10	-	2	-	-9.94573
11	-	2	-	-9.9428
12	-	2	-	-9.9275
13	-	2	-	-9.91593
14	-	2	-	-9.11951
15	-	2	-	-6.88016
16	-	2	-	-6.87656
17	-	2	-	-6.87653
18	-	2	-	-0.74469
19	-	2	-	-0.73677
20	-	2	-	-0.65892
21	-	2	-	-0.61857
22	-	2	-	-0.53968
23	-	2	-	-0.51156
24	-	2	-	-0.47514
25	-	2	-	-0.45124
26	-	2	-	-0.4238
27	-	2	-	-0.37438
28	-	2	-	-0.34349
29	-	2	-	-0.26347
30	-	2	-	-0.24822
31	-	2	-	-0.24007
32	-	2	-	-0.22906
33	-	2	-	-0.21924
34	-	2	-	-0.19223
35	-	2	-	-0.18913
36	-	2	-	-0.18585
37	-	2	-	-0.1677
38	-	2	-	-0.15388
39	-	2	-	-0.14377
40	-	2	-	-0.13628
41	-	2	-	-0.11825
42	-	2	-	-0.11133
43	-	2	-	-0.10943
44	-	2	-	-0.07875
45	-	2	-	-0.02544
46	-	2	-	-0.0241
47	-	2	-	0.00093
48	-	2	-	0.00293
49	-	2	-	0.01222
50	-	2	-	0.02881
51	-	2	-	0.0335
52	-	2	-	0.04417
53	-	2	-	0.04659
54	-	0	-	0.15609
55	-	0	-	0.18158
56	-	0	-	0.19514
57	-	0	-	0.19657
58	-	0	-	0.20142
59	-	0	-	0.21183
60	-	0	-	0.21579
61	-	0	-	0.23288
62	-	0	-	0.23852
63	-	0	-	0.24608
64	-	0	-	0.25061
65	-	0	-	0.26063
66	-	0	-	0.26477
67	-	0	-	0.27155
68	-	0	-	0.27414
69	-	0	-	0.28074
70	-	0	-	0.28939
71	-	0	-	0.2958
72	-	0	-	0.30301
73	-	0	-	0.30635
74	-	0	-	0.31383
75	-	0	-	0.32152
76	-	0	-	0.32591
77	-	0	-	0.33068
78	-	0	-	0.33305
79	-	0	-	0.33493
80	-	0	-	0.34293
81	-	0	-	0.34478
82	-	0	-	0.35227
83	-	0	-	0.35942
84	-	0	-	0.36669
85	-	0	-	0.36739
86	-	0	-	0.37113
87	-	0	-	0.37721
88	-	0	-	0.3845
89	-	0	-	0.38951
90	-	0	-	0.39366
91	-	0	-	0.40005
92	-	0	-	0.40543
93	-	0	-	0.40998
94	-	0	-	0.41715
95	-	0	-	0.4192
96	-	0	-	0.42625
97	-	0	-	0.42783
98	-	0	-	0.43495
99	-	0	-	0.44223
100	-	0	-	0.45051
101	-	0	-	0.45608
102	-	0	-	0.46543
103	-	0	-	0.47098
104	-	0	-	0.47627
105	-	0	-	0.48724
106	-	0	-	0.49803
107	-	0	-	0.50349
108	-	0	-	0.51195
109	-	0	-	0.51301
110	-	0	-	0.52206
111	-	0	-	0.52395
112	-	0	-	0.52876
113	-	0	-	0.54478
114	-	0	-	0.55279
115	-	0	-	0.56712
116	-	0	-	0.5716
117	-	0	-	0.57907
118	-	0	-	0.58171
119	-	0	-	0.59221
120	-	0	-	0.59524
121	-	0	-	0.60434
122	-	0	-	0.61101
123	-	0	-	0.62167
124	-	0	-	0.63349
125	-	0	-	0.63884
126	-	0	-	0.65244
127	-	0	-	0.66374
128	-	0	-	0.67821
129	-	0	-	0.68952
130	-	0	-	0.70725
131	-	0	-	0.71342
132	-	0	-	0.72532
133	-	0	-	0.73091
134	-	0	-	0.73395
135	-	0	-	0.73948
136	-	0	-	0.74097
137	-	0	-	0.74664
138	-	0	-	0.75229
139	-	0	-	0.75386
140	-	0	-	0.75858
141	-	0	-	0.76091
142	-	0	-	0.77084
143	-	0	-	0.7733
144	-	0	-	0.77967
145	-	0	-	0.79456
146	-	0	-	0.79602
147	-	0	-	0.80667
148	-	0	-	0.81093
149	-	0	-	0.81713
150	-	0	-	0.82494
151	-	0	-	0.8295
152	-	0	-	0.8422
153	-	0	-	0.85058
154	-	0	-	0.8544
155	-	0	-	0.86471
156	-	0	-	0.86907
157	-	0	-	0.87714
158	-	0	-	0.88702
159	-	0	-	0.89868
160	-	0	-	0.91232
161	-	0	-	0.9197
162	-	0	-	0.93489
163	-	0	-	0.94598
164	-	0	-	0.95477
165	-	0	-	0.96025
166	-	0	-	0.96153
167	-	0	-	0.98118
168	-	0	-	0.98611
169	-	0	-	0.9952
170	-	0	-	1.00254
171	-	0	-	1.00753
172	-	0	-	1.0155
173	-	0	-	1.02045
174	-	0	-	1.03277
175	-	0	-	1.04333
176	-	0	-	1.05148
177	-	0	-	1.06125
178	-	0	-	1.06589
179	-	0	-	1.07647
180	-	0	-	1.08954
181	-	0	-	1.09422
182	-	0	-	1.1101
183	-	0	-	1.11797
184	-	0	-	1.12406
185	-	0	-	1.14134
186	-	0	-	1.14275
187	-	0	-	1.1691
188	-	0	-	1.18132
189	-	0	-	1.19525
190	-	0	-	1.21427
191	-	0	-	1.21825
192	-	0	-	1.2424
193	-	0	-	1.25385
194	-	0	-	1.27067
195	-	0	-	1.27928
196	-	0	-	1.3038
197	-	0	-	1.33707
198	-	0	-	1.34559
199	-	0	-	1.35701
200	-	0	-	1.3722
201	-	0	-	1.37433
202	-	0	-	1.38339
203	-	0	-	1.42331
204	-	0	-	1.43078
205	-	0	-	1.43626
206	-	0	-	1.44883
207	-	0	-	1.45381
208	-	0	-	1.46872
209	-	0	-	1.47359
210	-	0	-	1.48669
211	-	0	-	1.49389
212	-	0	-	1.49599
213	-	0	-	1.51732
214	-	0	-	1.51976
215	-	0	-	1.52576
216	-	0	-	1.54625
217	-	0	-	1.5627
218	-	0	-	1.57407
219	-	0	-	1.57959
220	-	0	-	1.58921
221	-	0	-	1.5987
222	-	0	-	1.61102
223	-	0	-	1.61671
224	-	0	-	1.62609
225	-	0	-	1.64619
226	-	0	-	1.65285
227	-	0	-	1.66933
228	-	0	-	1.70163
229	-	0	-	1.75818
230	-	0	-	1.77022
231	-	0	-	1.79943
232	-	0	-	1.8282
233	-	0	-	1.84523
234	-	0	-	1.86057
235	-	0	-	1.87942
236	-	0	-	1.89911
237	-	0	-	1.91606
238	-	0	-	1.92083
239	-	0	-	1.95064
240	-	0	-	1.95225
241	-	0	-	1.9629
242	-	0	-	1.98895
243	-	0	-	2.01016
244	-	0	-	2.01952
245	-	0	-	2.04151
246	-	0	-	2.0516
247	-	0	-	2.07132
248	-	0	-	2.07558
249	-	0	-	2.08967
250	-	0	-	2.1239
251	-	0	-	2.14478
252	-	0	-	2.14742
253	-	0	-	2.17402
254	-	0	-	2.17787
255	-	0	-	2.20228
256	-	0	-	2.24026
257	-	0	-	2.27963
258	-	0	-	2.34485
259	-	0	-	2.37634
260	-	0	-	2.38084
261	-	0	-	2.41829
262	-	0	-	2.43866
263	-	0	-	2.46009
264	-	0	-	2.49291
265	-	0	-	2.52094
266	-	0	-	2.53288
267	-	0	-	2.53891
268	-	0	-	2.54656
269	-	0	-	2.56045
270	-	0	-	2.58237
271	-	0	-	2.59341
272	-	0	-	2.61325
273	-	0	-	2.64814
274	-	0	-	2.677
275	-	0	-	2.68975
276	-	0	-	2.70295
277	-	0	-	2.71033
278	-	0	-	2.72287
279	-	0	-	2.74149
280	-	0	-	2.76083
281	-	0	-	2.76778
282	-	0	-	2.80396
283	-	0	-	2.83411
284	-	0	-	2.85857
285	-	0	-	2.86364
286	-	0	-	2.89622
287	-	0	-	2.91309
288	-	0	-	2.91787
289	-	0	-	2.93112
290	-	0	-	2.9691
291	-	0	-	2.97925
292	-	0	-	2.99147
293	-	0	-	2.9924
294	-	0	-	3.00474
295	-	0	-	3.01793
296	-	0	-	3.03876
297	-	0	-	3.06464
298	-	0	-	3.09647
299	-	0	-	3.11159
300	-	0	-	3.11932
301	-	0	-	3.15426
302	-	0	-	3.16033
303	-	0	-	3.19606
304	-	0	-	3.20607
305	-	0	-	3.25627
306	-	0	-	3.26932
307	-	0	-	3.28922
308	-	0	-	3.31047
309	-	0	-	3.32531
310	-	0	-	3.33034
311	-	0	-	3.34545
312	-	0	-	3.37655
313	-	0	-	3.39168
314	-	0	-	3.40292
315	-	0	-	3.45761
316	-	0	-	3.47298
317	-	0	-	3.5038
318	-	0	-	3.545
319	-	0	-	3.5573
320	-	0	-	3.57037
321	-	0	-	3.59065
322	-	0	-	3.59927
323	-	0	-	3.60722
324	-	0	-	3.62172
325	-	0	-	3.63824
326	-	0	-	3.64956
327	-	0	-	3.66309
328	-	0	-	3.67878
329	-	0	-	3.68611
330	-	0	-	3.69809
331	-	0	-	3.71036
332	-	0	-	3.72429
333	-	0	-	3.73524
334	-	0	-	3.75391
335	-	0	-	3.77157
336	-	0	-	3.7974
337	-	0	-	3.81012
338	-	0	-	3.81905
339	-	0	-	3.8363
340	-	0	-	3.8381
341	-	0	-	3.85611
342	-	0	-	3.86248
343	-	0	-	3.88665
344	-	0	-	3.89879
345	-	0	-	3.93184
346	-	0	-	3.95925
347	-	0	-	3.97301
348	-	0	-	4.01287
349	-	0	-	4.01753
350	-	0	-	4.02337
351	-	0	-	4.0339
352	-	0	-	4.07619
353	-	0	-	4.10138
354	-	0	-	4.15984
355	-	0	-	4.18025
356	-	0	-	4.19775
357	-	0	-	4.20573
358	-	0	-	4.29901
359	-	0	-	4.31677
360	-	0	-	4.32216
361	-	0	-	4.33385
362	-	0	-	4.38621
363	-	0	-	4.40228
364	-	0	-	4.42122
365	-	0	-	4.52681
366	-	0	-	4.6031
367	-	0	-	4.69353
368	-	0	-	4.76917
369	-	0	-	4.89761
370	-	0	-	5.00634
371	-	0	-	5.08469
372	-	0	-	5.3871
373	-	0	-	5.41267
374	-	0	-	5.42913
375	-	0	-	5.45276
376	-	0	-	5.51261
377	-	0	-	5.55146
378	-	0	-	5.71766
379	-	0	-	6.12987
380	-	0	-	6.27741
381	-	0	-	6.39754
382	-	0	-	7.09525
383	-	0	-	7.17127
384	-	0	-	7.17379
385	-	0	-	7.17811
386	-	0	-	7.20106
387	-	0	-	7.25658
388	-	0	-	7.34303
389	-	0	-	7.35295
390	-	0	-	7.41504
391	-	0	-	7.46261
392	-	0	-	7.54944
393	-	0	-	7.5616
394	-	0	-	7.6004
395	-	0	-	7.61491
396	-	0	-	7.66889
397	-	0	-	10.04064
398	-	0	-	23.91489
399	-	0	-	24.115
400	-	0	-	24.14162
401	-	0	-	24.25569
402	-	0	-	24.29243
403	-	0	-	24.34792
404	-	0	-	24.38074
405	-	0	-	24.39181
406	-	0	-	24.43154
407	-	0	-	26.16733
408	-	0	-	26.17564
409	-	0	-	26.59271
410	-	0	-	50.29212
411	-	0	-	50.34396
412	-	0	-	50.35324
413	-	0	-	216.02295
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.56406
2	C	-0.16754
3	C	-0.21139
4	C	-0.29164
5	C	0.37192
6	O	-0.68412
7	C	-0.30511
8	C	-0.22227
9	H	0.16267
10	H	0.17821
11	H	0.24711
12	H	0.17047
13	H	0.18008
14	H	0.17481
15	H	0.17987
16	C	-0.09722
17	H	0.18618
18	H	0.19151
19	C	0.71745
20	O	-0.78756
21	O	-0.76917
22	Cl	-0.66017

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999326020	-	-9.838785131
2	C1 Val(2S)	1.072173339	-	-0.051060301
3	C1 Ryd(3S)	0.000362178	-	1.177758224
4	C1 Ryd(4S)	0.000069534	-	1.809176300
5	C1 Ryd(5S)	0.000002620	-	22.288254679
6	C1 Val(2p)	1.119161340	-	0.100092982
7	C1 Ryd(3p)	0.001124659	-	0.714682017
8	C1 Ryd(4p)	0.000290021	-	0.904740394
9	C1 Ryd(5p)	0.000069835	-	3.012817165
10	C1 Val(2p)	1.185123517	-	0.096286664
11	C1 Ryd(3p)	0.002309553	-	0.723786149
12	C1 Ryd(4p)	0.000102372	-	0.810480818
13	C1 Ryd(5p)	0.000018435	-	3.061277924
14	C1 Val(2p)	1.177459760	-	0.096699531
15	C1 Ryd(3p)	0.001013582	-	0.706132049
16	C1 Ryd(4p)	0.000148911	-	0.809161922
17	C1 Ryd(5p)	0.000034689	-	2.980991809
18	C1 Ryd(3d)	0.000939446	-	1.960853913
19	C1 Ryd(4d)	0.000088891	-	3.088461651
20	C1 Ryd(3d)	0.001121224	-	1.957769653
21	C1 Ryd(4d)	0.000069005	-	3.090644288
22	C1 Ryd(3d)	0.000448856	-	1.923170815
23	C1 Ryd(4d)	0.000053662	-	3.105495912
24	C1 Ryd(3d)	0.001091485	-	2.072563594
25	C1 Ryd(4d)	0.000094887	-	3.251189492
26	C1 Ryd(3d)	0.001279220	-	2.049090269
27	C1 Ryd(4d)	0.000086698	-	3.207348814
28	C2 Cor(1S)	1.999007633	-	-9.800407460
29	C2 Val(2S)	0.873617312	-	0.093953227
30	C2 Ryd(4S)	0.000539774	-	1.260690116
31	C2 Ryd(3S)	0.000113641	-	1.019883169
32	C2 Ryd(5S)	0.000014624	-	22.156116994
33	C2 Val(2p)	1.053022772	-	0.166264224
34	C2 Ryd(4p)	0.004842819	-	1.445232210
35	C2 Ryd(3p)	0.000396733	-	0.963255420
36	C2 Ryd(5p)	0.000162166	-	3.632470221
37	C2 Val(2p)	1.108350892	-	0.152815532
38	C2 Ryd(4p)	0.003971171	-	1.027875469
39	C2 Ryd(3p)	0.000358320	-	0.736972843
40	C2 Ryd(5p)	0.000103780	-	3.550618720
41	C2 Val(2p)	1.113923257	-	0.138993023
42	C2 Ryd(4p)	0.004028913	-	0.929202936
43	C2 Ryd(3p)	0.000464218	-	0.693804314
44	C2 Ryd(5p)	0.000071004	-	3.296708573
45	C2 Ryd(3d)	0.000503716	-	2.706379469
46	C2 Ryd(4d)	0.000535048	-	3.092364195
47	C2 Ryd(3d)	0.000352593	-	2.568609319
48	C2 Ryd(4d)	0.000428138	-	2.863168392
49	C2 Ryd(3d)	0.000677961	-	2.839275478
50	C2 Ryd(4d)	0.000530431	-	2.990126500
51	C2 Ryd(3d)	0.000510168	-	2.633369231
52	C2 Ryd(4d)	0.000396157	-	3.129681813
53	C2 Ryd(3d)	0.000399298	-	2.565758292
54	C2 Ryd(4d)	0.000220519	-	2.702145392
55	C3 Cor(1S)	1.999056050	-	-9.792763693
56	C3 Val(2S)	0.932044472	-	0.079343429
57	C3 Ryd(4S)	0.001197307	-	1.524673546
58	C3 Ryd(3S)	0.000107442	-	0.817659656
59	C3 Ryd(5S)	0.000015595	-	21.877580358
60	C3 Val(2p)	1.076167644	-	0.182144840
61	C3 Ryd(4p)	0.003841491	-	1.080453248
62	C3 Ryd(3p)	0.000280702	-	0.941161689
63	C3 Ryd(5p)	0.000126505	-	3.595248152
64	C3 Val(2p)	1.107982093	-	0.161615013
65	C3 Ryd(4p)	0.004015548	-	1.229774790
66	C3 Ryd(3p)	0.000749215	-	0.754779634
67	C3 Ryd(5p)	0.000066281	-	3.316687754
68	C3 Val(2p)	1.076889150	-	0.141209140
69	C3 Ryd(4p)	0.003058903	-	1.021743951
70	C3 Ryd(3p)	0.000936900	-	0.682102652
71	C3 Ryd(5p)	0.000040065	-	3.153924381
72	C3 Ryd(3d)	0.000739348	-	2.233627074
73	C3 Ryd(4d)	0.000225072	-	3.546189892
74	C3 Ryd(3d)	0.000596993	-	2.076904556
75	C3 Ryd(4d)	0.000166169	-	3.389699799
76	C3 Ryd(3d)	0.001072437	-	2.025137175
77	C3 Ryd(4d)	0.000211506	-	3.489233531
78	C3 Ryd(3d)	0.000641329	-	2.461302429
79	C3 Ryd(4d)	0.000467918	-	3.662212244
80	C3 Ryd(3d)	0.000540473	-	2.009826261
81	C3 Ryd(4d)	0.000154775	-	3.237549997
82	C4 Cor(1S)	1.999051170	-	-9.771483518
83	C4 Val(2S)	0.973206625	-	0.077706961
84	C4 Ryd(4S)	0.002152297	-	1.457453584
85	C4 Ryd(3S)	0.000085372	-	0.968440298
86	C4 Ryd(5S)	0.000012194	-	22.212369163
87	C4 Val(2p)	1.144674567	-	0.196508100
88	C4 Ryd(4p)	0.004491463	-	1.483908328
89	C4 Ryd(3p)	0.000480703	-	1.041822402
90	C4 Ryd(5p)	0.000118399	-	3.564306613
91	C4 Val(2p)	1.099468548	-	0.180186101
92	C4 Ryd(4p)	0.004219421	-	1.187683817
93	C4 Ryd(3p)	0.000514781	-	1.022301055
94	C4 Ryd(5p)	0.000114065	-	3.262304676
95	C4 Val(2p)	1.053387446	-	0.161601575
96	C4 Ryd(4p)	0.003277880	-	0.950100952
97	C4 Ryd(3p)	0.000566525	-	0.870333657
98	C4 Ryd(5p)	0.000071920	-	3.133462090
99	C4 Ryd(3d)	0.000842899	-	2.055403749
100	C4 Ryd(4d)	0.000343687	-	3.773345349
101	C4 Ryd(3d)	0.000767300	-	1.955494613
102	C4 Ryd(4d)	0.000219535	-	3.557839615
103	C4 Ryd(3d)	0.001409112	-	2.197252779
104	C4 Ryd(4d)	0.000103052	-	3.666561237
105	C4 Ryd(3d)	0.001210576	-	2.132136501
106	C4 Ryd(4d)	0.000158561	-	3.726418247
107	C4 Ryd(3d)	0.000600528	-	1.748800063
108	C4 Ryd(4d)	0.000092849	-	3.495696084
109	C5 Cor(1S)	1.998986100	-	-9.843996833
110	C5 Val(2S)	0.818348490	-	0.140494826
111	C5 Ryd(3S)	0.002740382	-	1.495147798
112	C5 Ryd(4S)	0.000080221	-	4.762230796
113	C5 Ryd(5S)	0.000022089	-	17.637012990
114	C5 Val(2p)	0.870056385	-	0.227394581
115	C5 Ryd(4p)	0.012450009	-	1.540924173
116	C5 Ryd(3p)	0.000510991	-	0.903888428
117	C5 Ryd(5p)	0.000113919	-	3.231163470
118	C5 Val(2p)	0.988439659	-	0.189788370
119	C5 Ryd(4p)	0.003589678	-	1.431518740
120	C5 Ryd(3p)	0.000405245	-	0.696676240
121	C5 Ryd(5p)	0.000210844	-	2.879956740
122	C5 Val(2p)	0.921115826	-	0.176835135
123	C5 Ryd(4p)	0.003730709	-	1.202662570
124	C5 Ryd(3p)	0.000507947	-	0.634597369
125	C5 Ryd(5p)	0.000170774	-	2.943513860
126	C5 Ryd(3d)	0.001464464	-	3.021868548
127	C5 Ryd(4d)	0.000310693	-	3.148659316
128	C5 Ryd(4d)	0.001067522	-	2.875425832
129	C5 Ryd(3d)	0.000302158	-	2.811931153
130	C5 Ryd(4d)	0.000507089	-	3.022475670
131	C5 Ryd(3d)	0.000518336	-	2.892667493
132	C5 Ryd(3d)	0.001058855	-	2.997343065
133	C5 Ryd(4d)	0.000295162	-	3.109629395
134	C5 Ryd(4d)	0.000859066	-	2.785856096
135	C5 Ryd(3d)	0.000217498	-	2.592466822
136	O6 Cor(1S)	1.999751613	-	-18.602095009
137	O6 Val(2S)	1.695946334	-	-0.591752348
138	O6 Ryd(3S)	0.001904256	-	1.802597830
139	O6 Ryd(4S)	0.000084885	-	1.830518234
140	O6 Ryd(5S)	0.000000679	-	49.683400139
141	O6 Val(2p)	1.503945438	-	0.003767682
142	O6 Ryd(3p)	0.002173941	-	1.153070544
143	O6 Ryd(4p)	0.000795245	-	1.863256424
144	O6 Ryd(5p)	0.000075734	-	5.477331671
145	O6 Val(2p)	1.782895422	-	0.011401144
146	O6 Ryd(3p)	0.004611074	-	0.865059888
147	O6 Ryd(4p)	0.000235248	-	1.617219487
148	O6 Ryd(5p)	0.000011569	-	5.426669207
149	O6 Val(2p)	1.676000567	-	0.010661811
150	O6 Ryd(3p)	0.002516809	-	0.821128444
151	O6 Ryd(4p)	0.000303121	-	1.507213985
152	O6 Ryd(5p)	0.000017621	-	5.361793371
153	O6 Ryd(3d)	0.003373386	-	2.148418638
154	O6 Ryd(4d)	0.000045135	-	7.264286566
155	O6 Ryd(3d)	0.003654384	-	2.207983123
156	O6 Ryd(4d)	0.000032554	-	7.312635474
157	O6 Ryd(3d)	0.001287819	-	2.003193733
158	O6 Ryd(4d)	0.000015055	-	7.185969679
159	O6 Ryd(3d)	0.002626687	-	2.237896771
160	O6 Ryd(4d)	0.000040494	-	7.292719990
161	O6 Ryd(3d)	0.001758075	-	2.037020386
162	O6 Ryd(4d)	0.000020936	-	7.205164650
163	C7 Cor(1S)	1.999076655	-	-9.784608543
164	C7 Val(2S)	0.959978938	-	0.068212988
165	C7 Ryd(4S)	0.002093840	-	1.371746673
166	C7 Ryd(3S)	0.000085158	-	0.892713592
167	C7 Ryd(5S)	0.000013690	-	22.258430288
168	C7 Val(2p)	1.060121746	-	0.187950985
169	C7 Ryd(3p)	0.005827821	-	1.071950963
170	C7 Ryd(4p)	0.000235806	-	1.126347882
171	C7 Ryd(5p)	0.000131634	-	3.430354864
172	C7 Val(2p)	1.134394505	-	0.163928500
173	C7 Ryd(4p)	0.004430467	-	1.203650057
174	C7 Ryd(3p)	0.000748505	-	0.879371097
175	C7 Ryd(5p)	0.000114380	-	3.193120266
176	C7 Val(2p)	1.127604487	-	0.146430530
177	C7 Ryd(4p)	0.004281900	-	0.998040303
178	C7 Ryd(3p)	0.000814553	-	0.790956058
179	C7 Ryd(5p)	0.000079880	-	3.058504493
180	C7 Ryd(3d)	0.000770631	-	2.100850563
181	C7 Ryd(4d)	0.000218388	-	3.665410216
182	C7 Ryd(3d)	0.000494609	-	1.906832899
183	C7 Ryd(4d)	0.000161886	-	3.536680006
184	C7 Ryd(3d)	0.001148975	-	1.852620660
185	C7 Ryd(4d)	0.000155663	-	3.644638670
186	C7 Ryd(3d)	0.000843141	-	2.340256113
187	C7 Ryd(4d)	0.000374496	-	3.738423344
188	C7 Ryd(3d)	0.000739516	-	1.851243979
189	C7 Ryd(4d)	0.000171601	-	3.381734035
190	C8 Cor(1S)	1.999043221	-	-9.798864070
191	C8 Val(2S)	0.930262237	-	0.073836058
192	C8 Ryd(4S)	0.001067300	-	1.503263938
193	C8 Ryd(3S)	0.000107309	-	0.729690847
194	C8 Ryd(5S)	0.000016980	-	21.882967625
195	C8 Val(2p)	1.125880466	-	0.168436271
196	C8 Ryd(4p)	0.004328498	-	1.355215519
197	C8 Ryd(3p)	0.000628135	-	0.864601207
198	C8 Ryd(5p)	0.000099659	-	3.570527341
199	C8 Val(2p)	1.083956479	-	0.155913350
200	C8 Ryd(4p)	0.003621106	-	1.032343490
201	C8 Ryd(3p)	0.000750207	-	0.768057610
202	C8 Ryd(5p)	0.000081417	-	3.290176942
203	C8 Val(2p)	1.063875894	-	0.136167516
204	C8 Ryd(4p)	0.002731073	-	0.839199573
205	C8 Ryd(3p)	0.000797247	-	0.699768102
206	C8 Ryd(5p)	0.000060833	-	3.153455629
207	C8 Ryd(3d)	0.000722131	-	2.182159243
208	C8 Ryd(4d)	0.000474006	-	3.578439814
209	C8 Ryd(3d)	0.000575171	-	2.097393422
210	C8 Ryd(4d)	0.000281899	-	3.357662877
211	C8 Ryd(3d)	0.001080648	-	2.277076944
212	C8 Ryd(4d)	0.000149588	-	3.506785367
213	C8 Ryd(3d)	0.000785191	-	2.191738781
214	C8 Ryd(4d)	0.000136799	-	3.506352809
215	C8 Ryd(3d)	0.000618474	-	1.914140433
216	C8 Ryd(4d)	0.000141903	-	3.267241112
217	H9 Val(1S)	0.834133776	-	0.239133343
218	H9 Ryd(2S)	0.002500898	-	0.596846844
219	H9 Ryd(3S)	0.000144930	-	2.496862424
220	H9 Ryd(2p)	0.000207523	-	2.991078052
221	H9 Ryd(2p)	0.000178245	-	2.703650658
222	H9 Ryd(2p)	0.000168078	-	2.408993569
223	H10 Val(1S)	0.816662923	-	0.266831947
224	H10 Ryd(2S)	0.004327674	-	0.613376989
225	H10 Ryd(3S)	0.000186623	-	2.545834494
226	H10 Ryd(2p)	0.000069583	-	2.836432546
227	H10 Ryd(2p)	0.000271110	-	2.811180669
228	H10 Ryd(2p)	0.000273911	-	2.535417380
229	H11 Val(1S)	0.749150809	-	0.341239398
230	H11 Ryd(2S)	0.002861670	-	0.884524216
231	H11 Ryd(3S)	0.000301473	-	2.529450363
232	H11 Ryd(2p)	0.000240327	-	3.089799731
233	H11 Ryd(2p)	0.000171518	-	2.797572813
234	H11 Ryd(2p)	0.000162138	-	2.474480113
235	H12 Val(1S)	0.826648863	-	0.253657822
236	H12 Ryd(2S)	0.002184259	-	0.599342132
237	H12 Ryd(3S)	0.000149544	-	2.511155668
238	H12 Ryd(2p)	0.000061774	-	2.823254311
239	H12 Ryd(2p)	0.000258848	-	2.828734412
240	H12 Ryd(2p)	0.000229865	-	2.505345835
241	H13 Val(1S)	0.818386901	-	0.203038230
242	H13 Ryd(2S)	0.000968972	-	0.933172692
243	H13 Ryd(3S)	0.000120415	-	2.195058435
244	H13 Ryd(2p)	0.000186884	-	2.713972539
245	H13 Ryd(2p)	0.000129988	-	2.358652910
246	H13 Ryd(2p)	0.000129404	-	2.357154961
247	H14 Val(1S)	0.822812654	-	0.202106760
248	H14 Ryd(2S)	0.001778092	-	0.720466100
249	H14 Ryd(3S)	0.000111838	-	2.461531044
250	H14 Ryd(2p)	0.000121163	-	2.240832048
251	H14 Ryd(2p)	0.000105135	-	2.175114408
252	H14 Ryd(2p)	0.000260578	-	2.960131144
253	H15 Val(1S)	0.818174609	-	0.204571447
254	H15 Ryd(2S)	0.001367870	-	0.741523913
255	H15 Ryd(3S)	0.000121690	-	2.435746288
256	H15 Ryd(2p)	0.000128711	-	2.293763174
257	H15 Ryd(2p)	0.000247286	-	2.951283913
258	H15 Ryd(2p)	0.000093097	-	2.183889807
259	C16 Cor(1S)	1.999317962	-	-9.848450880
260	C16 Val(2S)	1.211605777	-	-0.063809820
261	C16 Ryd(4S)	0.002329435	-	1.403691941
262	C16 Ryd(3S)	0.000510373	-	0.934677087
263	C16 Ryd(5S)	0.000005305	-	23.614526009
264	C16 Val(2p)	0.730029701	-	0.165656928
265	C16 Ryd(4p)	0.004629021	-	0.968099890
266	C16 Ryd(3p)	0.000821219	-	0.744741703
267	C16 Ryd(5p)	0.000068242	-	3.203669654
268	C16 Val(2p)	1.124798976	-	0.177541233
269	C16 Ryd(4p)	0.003066826	-	0.782285895
270	C16 Ryd(3p)	0.000752028	-	0.719203255
271	C16 Ryd(5p)	0.000104724	-	3.579497696
272	C16 Val(2p)	1.004727768	-	0.192270465
273	C16 Ryd(4p)	0.004383144	-	0.922166317
274	C16 Ryd(3p)	0.000729876	-	0.683036247
275	C16 Ryd(5p)	0.000145161	-	3.309451551
276	C16 Ryd(3d)	0.001331589	-	1.367671087
277	C16 Ryd(4d)	0.000050705	-	3.514499942
278	C16 Ryd(3d)	0.001704642	-	1.480306345
279	C16 Ryd(4d)	0.000151268	-	3.764457214
280	C16 Ryd(3d)	0.001867967	-	1.615590205
281	C16 Ryd(4d)	0.000196068	-	3.708665899
282	C16 Ryd(3d)	0.002249158	-	1.604279328
283	C16 Ryd(4d)	0.000121750	-	3.772219249
284	C16 Ryd(3d)	0.001430118	-	1.354964887
285	C16 Ryd(4d)	0.000089866	-	3.519837765
286	H17 Val(1S)	0.811211210	-	0.312435458
287	H17 Ryd(2S)	0.001671086	-	1.011692014
288	H17 Ryd(3S)	0.000263827	-	2.375769602
289	H17 Ryd(2p)	0.000209273	-	2.530910957
290	H17 Ryd(2p)	0.000084496	-	2.480897040
291	H17 Ryd(2p)	0.000383562	-	2.941937970
292	H18 Val(1S)	0.806008449	-	0.321169729
293	H18 Ryd(2S)	0.001556201	-	1.102167073
294	H18 Ryd(3S)	0.000293461	-	2.254882504
295	H18 Ryd(2p)	0.000176768	-	2.377926835
296	H18 Ryd(2p)	0.000269402	-	2.958129097
297	H18 Ryd(2p)	0.000183029	-	2.581697456
298	C19 Cor(1S)	1.999366522	-	-9.865652137
299	C19 Val(2S)	0.751031877	-	0.196068826
300	C19 Ryd(3S)	0.003171880	-	1.339090901
301	C19 Ryd(4S)	0.000385776	-	2.010350876
302	C19 Ryd(5S)	0.000032187	-	21.701972882
303	C19 Val(2p)	0.792912020	-	0.227195424
304	C19 Ryd(4p)	0.006988237	-	1.237585424
305	C19 Ryd(3p)	0.000527865	-	0.633698839
306	C19 Ryd(5p)	0.000322453	-	2.830156590
307	C19 Val(2p)	0.894849109	-	0.243622997
308	C19 Ryd(4p)	0.012216032	-	1.486325598
309	C19 Ryd(3p)	0.001904112	-	0.673632596
310	C19 Ryd(5p)	0.000215080	-	2.675808263
311	C19 Val(2p)	0.796323472	-	0.266541508
312	C19 Ryd(4p)	0.013686744	-	1.377738243
313	C19 Ryd(3p)	0.000840831	-	0.628453818
314	C19 Ryd(5p)	0.000333515	-	2.803599719
315	C19 Ryd(4d)	0.001066460	-	3.283613895
316	C19 Ryd(3d)	0.000075065	-	2.833780605
317	C19 Ryd(4d)	0.001160651	-	3.490709567
318	C19 Ryd(3d)	0.000184986	-	2.840112354
319	C19 Ryd(4d)	0.001797434	-	3.536295576
320	C19 Ryd(3d)	0.000039355	-	3.124353997
321	C19 Ryd(4d)	0.001120200	-	3.332619170
322	C19 Ryd(3d)	0.000132583	-	2.924704578
323	C19 Ryd(4d)	0.001804470	-	3.466363424
324	C19 Ryd(3d)	0.000057676	-	2.905570551
325	O20 Cor(1S)	1.999767219	-	-18.539885772
326	O20 Val(2S)	1.724857627	-	-0.571822038
327	O20 Ryd(3S)	0.001470652	-	1.572897588
328	O20 Ryd(4S)	0.000286805	-	1.687097373
329	O20 Ryd(5S)	0.000000176	-	49.927022470
330	O20 Val(2p)	1.626437789	-	0.051309505
331	O20 Ryd(3p)	0.001768405	-	0.879722809
332	O20 Ryd(4p)	0.000254844	-	1.490748694
333	O20 Ryd(5p)	0.000016145	-	5.462934213
334	O20 Val(2p)	1.699602657	-	0.035268136
335	O20 Ryd(3p)	0.003200557	-	0.741920082
336	O20 Ryd(4p)	0.000085426	-	1.696841055
337	O20 Ryd(5p)	0.000060146	-	5.641311137
338	O20 Val(2p)	1.708966583	-	0.045442022
339	O20 Ryd(3p)	0.003131685	-	0.731497422
340	O20 Ryd(4p)	0.000149430	-	1.590274639
341	O20 Ryd(5p)	0.000021347	-	5.506275702
342	O20 Ryd(3d)	0.004143418	-	2.002480054
343	O20 Ryd(4d)	0.000032383	-	7.204631237
344	O20 Ryd(3d)	0.001841000	-	1.989024893
345	O20 Ryd(4d)	0.000020005	-	7.188183134
346	O20 Ryd(3d)	0.004855240	-	2.112333489
347	O20 Ryd(4d)	0.000034901	-	7.234189177
348	O20 Ryd(3d)	0.003559502	-	2.025236275
349	O20 Ryd(4d)	0.000043458	-	7.229952551
350	O20 Ryd(3d)	0.002919633	-	1.940821883
351	O20 Ryd(4d)	0.000036792	-	7.188591168
352	O21 Cor(1S)	1.999767733	-	-18.536526713
353	O21 Val(2S)	1.722378628	-	-0.569777440
354	O21 Ryd(3S)	0.001079314	-	1.598543022
355	O21 Ryd(4S)	0.000309769	-	1.764354243
356	O21 Ryd(5S)	0.000000126	-	49.889631496
357	O21 Val(2p)	1.572565536	-	0.049205820
358	O21 Ryd(3p)	0.001504309	-	0.728222942
359	O21 Ryd(4p)	0.000103933	-	1.484852892
360	O21 Ryd(5p)	0.000029332	-	5.484242572
361	O21 Val(2p)	1.883137369	-	0.053417964
362	O21 Ryd(3p)	0.004577210	-	0.792609166
363	O21 Ryd(4p)	0.000077148	-	1.536212106
364	O21 Ryd(5p)	0.000004709	-	5.419967789
365	O21 Val(2p)	1.564245158	-	0.034406504
366	O21 Ryd(3p)	0.001346516	-	0.727064986
367	O21 Ryd(4p)	0.000114311	-	1.617382185
368	O21 Ryd(5p)	0.000065017	-	5.687463495
369	O21 Ryd(3d)	0.001722875	-	1.886157990
370	O21 Ryd(4d)	0.000031711	-	7.137977800
371	O21 Ryd(3d)	0.005183503	-	2.240156661
372	O21 Ryd(4d)	0.000036117	-	7.294644090
373	O21 Ryd(3d)	0.003724549	-	1.991087654
374	O21 Ryd(4d)	0.000058136	-	7.220252098
375	O21 Ryd(3d)	0.001576509	-	1.905117909
376	O21 Ryd(4d)	0.000013788	-	7.140332546
377	O21 Ryd(3d)	0.005476763	-	2.065240328
378	O21 Ryd(4d)	0.000035368	-	7.238615716
379	Cl22 Cor(1S)	1.999999977	-	-100.365703667
380	Cl22 Cor(2S)	1.999972167	-	-9.802277642
381	Cl22 Val(3S)	1.973648845	-	-0.602198095
382	Cl22 Ryd(4S)	0.000453036	-	0.928668459
383	Cl22 Ryd(5S)	0.000081447	-	1.647640804
384	Cl22 Ryd(6S)	0.000000765	-	17.431234858
385	Cl22 Ryd(7S)	0.000000001	-	207.848184276
386	Cl22 Cor(2p)	1.999992704	-	-6.876701399
387	Cl22 Val(3p)	1.814332833	-	0.007788269
388	Cl22 Ryd(4p)	0.000286393	-	0.528891142
389	Cl22 Ryd(5p)	0.000089365	-	0.754729114
390	Cl22 Ryd(6p)	0.000005897	-	5.736915119
391	Cl22 Ryd(7p)	0.000000226	-	23.183832497
392	Cl22 Cor(2p)	1.999998422	-	-6.875010336
393	Cl22 Val(3p)	1.977654219	-	0.001640442
394	Cl22 Ryd(4p)	0.000127383	-	0.521500836
395	Cl22 Ryd(5p)	0.000066945	-	0.757739223
396	Cl22 Ryd(6p)	0.000003043	-	5.462925742
397	Cl22 Ryd(7p)	0.000000062	-	23.189340051
398	Cl22 Cor(2p)	1.999995463	-	-6.875912827
399	Cl22 Val(3p)	1.891330941	-	0.004818219
400	Cl22 Ryd(4p)	0.000244797	-	0.519530215
401	Cl22 Ryd(5p)	0.000064924	-	0.756851152
402	Cl22 Ryd(6p)	0.000006482	-	5.599235534
403	Cl22 Ryd(7p)	0.000000134	-	23.184999791
404	Cl22 Ryd(3d)	0.000189755	-	0.888602517
405	Cl22 Ryd(4d)	0.000005900	-	2.738342348
406	Cl22 Ryd(3d)	0.000719269	-	1.034816191
407	Cl22 Ryd(4d)	0.000004984	-	2.811023169
408	Cl22 Ryd(3d)	0.000195225	-	0.848458426
409	Cl22 Ryd(4d)	0.000006048	-	2.720345578
410	Cl22 Ryd(3d)	0.000502567	-	0.935666658
411	Cl22 Ryd(4d)	0.000005642	-	2.761280092
412	Cl22 Ryd(3d)	0.000183457	-	0.892872863
413	Cl22 Ryd(4d)	0.000003154	-	2.738336331

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(32.00%)p2.12(67.92%)d0.00(0.09%)	1.016342732	-	0.095447549
2	BD(1)C2(C1) 2s(30.81%)p2.24(69.14%)d0.00(0.05%)	0.986019546	-	0.111431746
3	BD(1)C1(H13) 1s(22.63%)p3.41(77.29%)d0.00(0.08%)	1.177310144	-	0.054675428
4	BD(1)H13(C1) 13s(99.98%)p0.00(0.02%)	0.818584713	-	0.204539279
5	BD(1)C1(H14) 1s(22.67%)p3.41(77.25%)d0.00(0.09%)	1.182460494	-	0.051536285
6	BD(1)H14(C1) 14s(99.98%)p0.00(0.02%)	0.823004469	-	0.204896514
7	BD(1)C1(H15) 1s(22.70%)p3.40(77.21%)d0.00(0.08%)	1.182655834	-	0.052717573
8	BD(1)H15(C1) 15s(99.98%)p0.00(0.02%)	0.818372144	-	0.206693612
9	BD(1)C2(C3) 2s(34.39%)p1.91(65.53%)d0.00(0.08%)	1.017706542	-	0.164124670
10	BD(1)C3(C2) 3s(35.95%)p1.78(63.95%)d0.00(0.10%)	0.979466587	-	0.182674174
11	BD(1)C2(C8) 2s(34.68%)p1.88(65.25%)d0.00(0.08%)	1.011628094	-	0.166645833
12	BD(1)C8(C2) 8s(36.41%)p1.74(63.49%)d0.00(0.10%)	0.984427311	-	0.179032759
13	BD(1)C3(C4) 3s(37.17%)p1.69(62.74%)d0.00(0.10%)	1.012537576	-	0.172974653
14	BD(1)C4(C3) 4s(36.49%)p1.74(63.39%)d0.00(0.12%)	0.977792288	-	0.198585964
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.037949455	-	0.118152652
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.040317250	-	0.139843720
17	BD(1)C3(H12) 3s(26.75%)p2.74(73.19%)d0.00(0.06%)	1.171172258	-	0.107267506
18	BD(1)H12(C3) 12s(99.97%)p0.00(0.03%)	0.826877337	-	0.256528142
19	BD(1)C4(C5) 4s(33.49%)p1.98(66.37%)d0.00(0.13%)	1.015076462	-	0.177141525
20	BD(1)C5(C4) 5s(35.62%)p1.81(64.33%)d0.00(0.05%)	1.002263721	-	0.176945971
21	BD(1)C4(H11) 4s(29.93%)p2.34(70.00%)d0.00(0.08%)	1.246800978	-	0.121908893
22	BD(1)H11(C4) 11s(99.97%)p0.00(0.03%)	0.749359224	-	0.345023213
23	BD(1)C5(O6) 5s(28.91%)p2.46(71.00%)d0.00(0.09%)	0.724996580	-	0.239014760
24	BD(1)O6(C5) 6s(38.20%)p1.61(61.46%)d0.01(0.35%)	1.297881936	-	-0.181562342
25	BD(2)C5(O6) 5s(0.96%)p99.99(98.88%)d0.16(0.16%)	0.882538454	-	0.159944318
26	BD(2)O6(C5) 6s(0.42%)p99.99(99.39%)d0.47(0.20%)	1.636991242	-	0.012731266
27	BD(1)C5(C7) 5s(34.25%)p1.92(65.68%)d0.00(0.07%)	0.993399475	-	0.176844450
28	BD(1)C7(C5) 7s(34.98%)p1.86(64.90%)d0.00(0.12%)	1.020854180	-	0.165106530
29	BD(1)C7(C8) 7s(37.00%)p1.70(62.89%)d0.00(0.11%)	0.980992085	-	0.183646138
30	BD(1)C8(C7) 8s(36.77%)p1.72(63.12%)d0.00(0.11%)	1.010043718	-	0.162731057
31	BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.02%)	1.111543128	-	0.123252686
32	BD(2)C8(C7) 8s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.054067590	-	0.110772978
33	BD(1)C7(H10) 7s(27.91%)p2.58(72.03%)d0.00(0.06%)	1.178631254	-	0.114730300
34	BD(1)H10(C7) 10s(99.97%)p0.00(0.03%)	0.816875605	-	0.269753174
35	BD(1)C8(H9) 8s(26.68%)p2.75(73.25%)d0.00(0.06%)	1.163871374	-	0.099730488
36	BD(1)H9(C8) 9s(99.97%)p0.00(0.03%)	0.834362831	-	0.242056100
37	BD(1)C16(H17) 16s(32.25%)p2.10(67.62%)d0.00(0.12%)	1.191843717	-	0.120240124
38	BD(1)H17(C16) 17s(99.96%)p0.00(0.04%)	0.811538718	-	0.315823143
39	BD(1)C16(H18) 16s(32.16%)p2.11(67.72%)d0.00(0.12%)	1.195224757	-	0.122554198
40	BD(1)H18(C16) 18s(99.96%)p0.00(0.04%)	0.806342720	-	0.324408947
41	BD(1)C16(C19) 16s(34.47%)p1.90(65.33%)d0.01(0.19%)	1.115980578	-	0.104021176
42	BD(1)C19(C16) 19s(31.53%)p2.17(68.41%)d0.00(0.07%)	0.975368275	-	0.159473469
43	BD(1)C16(Cl22) 16s(1.09%)p90.40(98.69%)d0.20(0.22%)	0.576027741	-	0.144354862
44	BD(1)Cl22(C16) 22s(7.49%)p12.35(92.47%)d0.01(0.04%)	1.664059401	-	-0.025013054
45	BD(1)C19(O20) 19s(34.00%)p1.94(65.91%)d0.00(0.10%)	0.735152551	-	0.301350872
46	BD(1)O20(C19) 20s(37.85%)p1.63(61.72%)d0.01(0.44%)	1.314808185	-	-0.143342362
47	BD(1)C19(O21) 19s(34.20%)p1.92(65.71%)d0.00(0.10%)	0.734707917	-	0.305698282
48	BD(1)O21(C19) 21s(38.34%)p1.60(61.22%)d0.01(0.44%)	1.312410612	-	-0.144323220
49	BD(2)C19(O21) 19s(0.04%)p99.99(99.79%)d3.82(0.17%)	0.794665874	-	0.195488010
50	BD(2)O21(C19) 21s(0.03%)p99.99(99.66%)d10.63(0.31%)	1.579773179	-	0.057669270
51	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999324167	-	-9.838709206
52	CR(1)C2 s(100.00%)	1.999009596	-	-9.800485279
53	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999058581	-	-9.793062107
54	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999051791	-	-9.771818807
55	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998985922	-	-9.843917080
56	CR(1)O6 s(100.00%)p0.00(0.00%)	1.999747603	-	-18.602010912
57	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999077560	-	-9.784862264
58	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999046271	-	-9.799193371
59	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999315368	-	-9.848503040
60	CR(1)C19 s(100.00%)	1.999367678	-	-9.865581642
61	CR(1)O20 s(100.00%)p0.00(0.00%)	1.999765982	-	-18.541074728
62	CR(1)O21 s(100.00%)p0.00(0.00%)	1.999766167	-	-18.537803637
63	CR(1)Cl22 s(100.00%)	1.999999977	-	-100.365703411
64	CR(2)Cl22 s(100.00%)	1.999972129	-	-9.802289309
65	CR(3)Cl22 s(0.00%)p1.00(100.00%)	1.999992705	-	-6.876694186
66	CR(4)Cl22 s(0.00%)p1.00(100.00%)	1.999998415	-	-6.875008115
67	CR(5)Cl22 s(0.00%)p1.00(100.00%)	1.999995458	-	-6.875906458
68	LP(1)C2 s(0.01%)p1.00(99.99%)d0.00(0.01%)	1.137884081	-	0.120657757
69	LP(1)O6 s(51.70%)p0.93(48.20%)d0.00(0.09%)	1.964692558	-	-0.346485448
70	LP(2)O6 s(9.70%)p9.29(90.13%)d0.02(0.17%)	1.775143801	-	-0.052029859
71	LP(1)O20 s(61.96%)p0.61(37.98%)d0.00(0.06%)	1.976961937	-	-0.399493428
72	LP(2)O20 s(0.09%)p99.99(99.65%)d2.95(0.26%)	1.891440740	-	0.049432517
73	LP(3)O20 s(0.09%)p99.99(99.60%)d3.39(0.31%)	1.596351951	-	0.054336643
74	LP(1)O21 s(61.58%)p0.62(38.36%)d0.00(0.06%)	1.979074250	-	-0.396248411
75	LP(2)O21 s(0.01%)p1.00(99.72%)d0.00(0.27%)	1.890151268	-	0.051816477
76	LP(1)Cl22 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.999406066	-	0.000073043
77	LP(2)Cl22 s(84.29%)p0.19(15.71%)d0.00(0.00%)	1.998984302	-	-0.512684414
78	LP(3)Cl22 s(8.23%)p11.16(91.77%)d0.00(0.00%)	1.995453209	-	-0.049873450
79	RY*(1)C1 s(0.00%)p1.00(96.39%)d0.04(3.60%)	0.003484469	-	0.837006188
80	RY*(2)C1 s(0.04%)p99.99(25.32%)d99.99(74.65%)	0.001175463	-	1.340141584
81	RY*(3)C1 s(10.13%)p6.49(65.74%)d2.38(24.13%)	0.000554492	-	1.041838003
82	RY*(4)C1 s(18.90%)p3.22(60.91%)d1.07(20.18%)	0.000232374	-	2.928217288
83	RY*(5)C1 s(0.66%)p25.25(16.75%)d99.99(82.59%)	0.000169564	-	1.422046290
84	RY*(6)C1 s(0.46%)p99.99(61.96%)d81.37(37.57%)	0.000121728	-	1.236454308
85	RY*(7)C1 s(0.22%)p99.99(40.31%)d99.99(59.47%)	0.000094643	-	1.185930401
86	RY*(8)C1 s(8.95%)p3.67(32.87%)d6.50(58.19%)	0.000060247	-	1.334359543
87	RY*(9)C1 s(20.07%)p3.76(75.54%)d0.22(4.39%)	0.000028646	-	0.543467385
88	RY*(10)C1 s(94.84%)p0.05(4.67%)d0.01(0.49%)	0.000000566	-	21.148895987
89	RY*(11)C1 s(8.26%)p8.22(67.90%)d2.89(23.84%)	0.000006700	-	0.926941366
90	RY*(12)C1 s(0.91%)p99.01(90.52%)d9.37(8.57%)	0.000001902	-	3.122160251
91	RY*(13)C1 s(36.02%)p1.43(51.47%)d0.35(12.51%)	0.000009674	-	2.440262556
92	RY*(14)C1 s(1.35%)p5.47(7.41%)d67.38(91.24%)	0.000001918	-	3.423545697
93	RY*(15)C1 s(82.74%)p0.18(15.03%)d0.03(2.23%)	0.000007695	-	1.897028433
94	RY*(16)C1 s(0.82%)p7.49(6.10%)d99.99(93.08%)	0.000001442	-	3.511966991
95	RY*(17)C1 s(1.02%)p28.35(29.06%)d68.22(69.92%)	0.000003744	-	1.514136603
96	RY*(18)C1 s(0.10%)p3.39(0.36%)d99.99(99.54%)	0.000000486	-	3.590938125
97	RY*(19)C1 s(13.58%)p3.66(49.68%)d2.71(36.74%)	0.000008964	-	1.026247401
98	RY*(20)C1 s(0.70%)p3.53(2.47%)d99.99(96.84%)	0.000001784	-	3.745434002
99	RY*(21)C1 s(0.05%)p99.99(96.80%)d62.77(3.15%)	0.000002896	-	3.241083464
100	RY*(22)C1 s(0.16%)p18.93(3.09%)d99.99(96.75%)	0.000000969	-	3.235312102
101	RY*(1)C2 s(1.87%)p47.47(88.81%)d4.98(9.32%)	0.005446440	-	1.648304354
102	RY*(2)C2 s(0.84%)p99.99(90.45%)d10.40(8.71%)	0.003751684	-	0.804018461
103	RY*(3)C2 s(0.34%)p99.99(92.95%)d19.90(6.71%)	0.003480335	-	1.373701673
104	RY*(4)C2 s(43.67%)p0.15(6.44%)d1.14(49.89%)	0.000708480	-	1.869660440
105	RY*(5)C2 s(10.96%)p3.40(37.20%)d4.73(51.84%)	0.000492618	-	2.852063928
106	RY*(6)C2 s(4.27%)p3.37(14.40%)d19.04(81.33%)	0.000395693	-	3.400959421
107	RY*(7)C2 s(12.52%)p1.95(24.45%)d5.03(63.03%)	0.000383610	-	2.996380184
108	RY*(8)C2 s(1.69%)p8.25(13.91%)d50.03(84.40%)	0.000200854	-	3.022695640
109	RY*(9)C2 s(28.59%)p1.23(35.14%)d1.27(36.27%)	0.000120931	-	1.813491283
110	RY*(10)C2 s(18.68%)p0.62(11.53%)d3.74(69.79%)	0.000101264	-	4.472018580
111	RY*(11)C2 s(7.79%)p9.75(75.96%)d2.09(16.25%)	0.000056653	-	1.145313569
112	RY*(12)C2 s(7.76%)p1.34(10.37%)d10.54(81.87%)	0.000058094	-	2.829405725
113	RY*(13)C2 s(0.32%)p99.99(59.45%)d99.99(40.24%)	0.000014132	-	1.979185716
114	RY*(14)C2 s(7.20%)p3.44(24.77%)d9.44(68.02%)	0.000006364	-	2.418342423
115	RY*(15)C2 s(1.80%)p42.23(75.81%)d12.48(22.40%)	0.000013545	-	3.279975563
116	RY*(16)C2 s(0.45%)p23.97(10.72%)d99.99(88.83%)	0.000008357	-	1.620764772
117	RY*(17)C2 s(0.79%)p12.42(9.83%)d99.99(89.37%)	0.000011132	-	2.860260198
118	RY*(18)C2 s(92.37%)p0.02(2.12%)d0.06(5.51%)	0.000006477	-	20.194906752
119	RY*(19)C2 s(0.87%)p19.88(17.29%)d94.11(81.84%)	0.000012010	-	1.713527315
120	RY*(20)C2 s(55.58%)p0.48(26.79%)d0.32(17.63%)	0.000006610	-	1.238566673
121	RY*(21)C2 s(1.36%)p57.07(77.63%)d15.45(21.01%)	0.000013350	-	2.131447917
122	RY*(22)C2 s(0.40%)p99.99(94.08%)d13.70(5.52%)	0.000006567	-	3.127962299
123	RY*(1)C3 s(0.80%)p99.99(91.62%)d9.51(7.59%)	0.005353850	-	1.557316700
124	RY*(2)C3 s(0.68%)p99.99(97.37%)d2.87(1.95%)	0.002094839	-	1.428826627
125	RY*(3)C3 s(1.59%)p46.45(73.82%)d15.48(24.59%)	0.001440583	-	1.206760082
126	RY*(4)C3 s(46.72%)p0.16(7.48%)d0.98(45.80%)	0.000805486	-	2.125336135
127	RY*(5)C3 s(0.97%)p11.23(10.91%)d90.69(88.11%)	0.000488509	-	1.872761000
128	RY*(6)C3 s(22.79%)p0.62(14.11%)d2.77(63.10%)	0.000281350	-	2.147275858
129	RY*(7)C3 s(14.38%)p1.58(22.68%)d4.38(62.94%)	0.000204227	-	3.073739236
130	RY*(8)C3 s(2.13%)p19.17(40.94%)d26.67(56.93%)	0.000142050	-	3.066103950
131	RY*(9)C3 s(5.80%)p5.05(29.27%)d11.20(64.93%)	0.000099637	-	2.220316346
132	RY*(10)C3 s(15.94%)p0.44(6.94%)d4.84(77.12%)	0.000093567	-	2.721774042
133	RY*(11)C3 s(58.93%)p0.49(28.86%)d0.21(12.22%)	0.000064888	-	1.433111112
134	RY*(12)C3 s(6.02%)p7.33(44.07%)d8.30(49.92%)	0.000045143	-	2.531877021
135	RY*(13)C3 s(7.96%)p8.12(64.60%)d3.45(27.45%)	0.000027542	-	1.815813798
136	RY*(14)C3 s(2.35%)p36.48(85.85%)d5.01(11.79%)	0.000010766	-	2.934127049
137	RY*(15)C3 s(5.11%)p6.69(34.19%)d11.89(60.71%)	0.000011541	-	1.830559990
138	RY*(16)C3 s(1.52%)p39.76(60.53%)d24.93(37.95%)	0.000007453	-	2.090828346
139	RY*(17)C3 s(5.27%)p15.82(83.38%)d2.15(11.35%)	0.000014030	-	0.907313145
140	RY*(18)C3 s(0.74%)p3.23(2.41%)d99.99(96.85%)	0.000002283	-	3.759777115
141	RY*(19)C3 s(0.47%)p99.99(77.59%)d46.48(21.94%)	0.000006205	-	2.809437771
142	RY*(20)C3 s(4.89%)p1.98(9.67%)d17.45(85.43%)	0.000006018	-	3.455785356
143	RY*(21)C3 s(93.59%)p0.02(1.96%)d0.05(4.45%)	0.000005269	-	19.865593127
144	RY*(22)C3 s(1.48%)p8.06(11.92%)d58.58(86.61%)	0.000001691	-	3.256580811
145	RY*(1)C4 s(0.05%)p99.99(93.58%)d99.99(6.36%)	0.005034426	-	1.613979694
146	RY*(2)C4 s(10.23%)p8.19(83.82%)d0.58(5.95%)	0.002646869	-	1.397596342
147	RY*(3)C4 s(0.69%)p99.99(96.99%)d3.38(2.32%)	0.002089715	-	0.734601556
148	RY*(4)C4 s(79.95%)p0.17(13.48%)d0.08(6.57%)	0.000824117	-	1.537027268
149	RY*(5)C4 s(0.29%)p91.92(26.60%)d99.99(73.12%)	0.000538018	-	1.609767394
150	RY*(6)C4 s(0.14%)p63.86(8.81%)d99.99(91.05%)	0.000456700	-	2.226386359
151	RY*(7)C4 s(6.99%)p6.64(46.43%)d6.66(46.58%)	0.000269895	-	3.008830910
152	RY*(8)C4 s(1.40%)p16.26(22.80%)d54.06(75.80%)	0.000199000	-	2.315139127
153	RY*(9)C4 s(9.65%)p6.19(59.69%)d3.18(30.66%)	0.000142079	-	2.519639350
154	RY*(10)C4 s(3.61%)p16.82(60.67%)d9.90(35.72%)	0.000107671	-	1.456779157
155	RY*(11)C4 s(22.31%)p1.50(33.38%)d1.99(44.31%)	0.000068179	-	2.192000460
156	RY*(12)C4 s(1.71%)p21.18(36.25%)d36.25(62.04%)	0.000074108	-	1.801856339
157	RY*(13)C4 s(5.97%)p1.02(6.10%)d14.73(87.93%)	0.000058622	-	2.882342026
158	RY*(14)C4 s(17.44%)p3.45(60.18%)d1.28(22.38%)	0.000037314	-	4.205464560
159	RY*(15)C4 s(4.03%)p5.81(23.44%)d17.99(72.53%)	0.000012689	-	2.534575814
160	RY*(16)C4 s(44.15%)p0.42(18.33%)d0.85(37.52%)	0.000013319	-	1.906634430
161	RY*(17)C4 s(5.45%)p14.44(78.77%)d2.89(15.77%)	0.000019729	-	3.236724012
162	RY*(18)C4 s(0.78%)p1.55(1.20%)d99.99(98.02%)	0.000001408	-	3.737215738
163	RY*(19)C4 s(2.81%)p6.63(18.67%)d27.90(78.52%)	0.000003017	-	3.425590796
164	RY*(20)C4 s(0.55%)p99.99(94.79%)d8.54(4.66%)	0.000002043	-	3.105419145
165	RY*(21)C4 s(81.40%)p0.17(13.65%)d0.06(4.95%)	0.000002701	-	18.483041768
166	RY*(22)C4 s(0.48%)p5.49(2.65%)d99.99(96.87%)	0.000001090	-	3.511680549
167	RY*(1)C5 s(6.11%)p14.94(91.22%)d0.44(2.67%)	0.012689411	-	1.420431158
168	RY*(2)C5 s(3.73%)p11.13(41.48%)d14.70(54.79%)	0.004402488	-	2.256478380
169	RY*(3)C5 s(0.34%)p99.99(61.80%)d99.99(37.86%)	0.003369983	-	2.036393755
170	RY*(4)C5 s(2.10%)p13.26(27.90%)d33.28(70.00%)	0.001910051	-	2.513353682
171	RY*(5)C5 s(62.38%)p0.12(7.65%)d0.48(29.98%)	0.001511855	-	1.765788760
172	RY*(6)C5 s(3.93%)p4.57(17.98%)d19.87(78.09%)	0.000427971	-	2.247425124
173	RY*(7)C5 s(10.78%)p3.89(41.89%)d4.39(47.33%)	0.000383970	-	2.008294930
174	RY*(8)C5 s(6.71%)p6.81(45.67%)d7.10(47.62%)	0.000334934	-	2.126232817
175	RY*(9)C5 s(0.13%)p99.99(28.78%)d99.99(71.08%)	0.000215578	-	2.715087689
176	RY*(10)C5 s(1.41%)p19.50(27.60%)d50.18(70.99%)	0.000194398	-	2.868115861
177	RY*(11)C5 s(3.73%)p16.57(61.83%)d9.23(34.44%)	0.000127395	-	2.457496341
178	RY*(12)C5 s(2.71%)p28.95(78.59%)d6.89(18.70%)	0.000086841	-	1.152800913
179	RY*(13)C5 s(17.54%)p0.72(12.62%)d3.98(69.84%)	0.000095410	-	4.201056244
180	RY*(14)C5 s(10.04%)p5.96(59.86%)d3.00(30.10%)	0.000051491	-	2.832835176
181	RY*(15)C5 s(0.75%)p36.15(27.14%)d96.09(72.11%)	0.000032380	-	2.614698682
182	RY*(16)C5 s(68.51%)p0.07(4.98%)d0.39(26.51%)	0.000011002	-	4.282828626
183	RY*(17)C5 s(0.37%)p99.99(86.18%)d36.22(13.45%)	0.000006096	-	3.136599196
184	RY*(18)C5 s(12.18%)p0.39(4.70%)d6.82(83.12%)	0.000010045	-	4.098006029
185	RY*(19)C5 s(15.15%)p4.54(68.76%)d1.06(16.09%)	0.000013977	-	4.889164995
186	RY*(20)C5 s(0.40%)p99.99(73.54%)d64.90(26.06%)	0.000009409	-	2.652056300
187	RY*(21)C5 s(70.70%)p0.26(18.73%)d0.15(10.57%)	0.000003632	-	12.648102120
188	RY*(22)C5 s(0.55%)p20.55(11.22%)d99.99(88.23%)	0.000007642	-	1.676053445
189	RY*(1)O6 s(4.16%)p22.83(95.06%)d0.19(0.77%)	0.005023375	-	1.040654756
190	RY*(2)O6 s(9.88%)p8.95(88.42%)d0.17(1.70%)	0.002440989	-	0.903661538
191	RY*(3)O6 s(10.93%)p7.92(86.62%)d0.22(2.45%)	0.001205363	-	1.215478246
192	RY*(4)O6 s(60.02%)p0.54(32.36%)d0.13(7.61%)	0.000332308	-	1.686616050
193	RY*(5)O6 s(8.98%)p7.87(70.66%)d2.27(20.36%)	0.000205723	-	2.085690307
194	RY*(6)O6 s(17.17%)p0.96(16.51%)d3.86(66.32%)	0.000103492	-	2.190894226
195	RY*(7)O6 s(3.06%)p7.31(22.38%)d24.35(74.56%)	0.000088585	-	3.300686414
196	RY*(8)O6 s(6.66%)p11.77(78.36%)d2.25(14.98%)	0.000074748	-	2.772074648
197	RY*(9)O6 s(10.31%)p5.19(53.52%)d3.51(36.16%)	0.000054446	-	1.991114483
198	RY*(10)O6 s(3.67%)p2.81(10.32%)d23.41(86.01%)	0.000053653	-	2.135194094
199	RY*(11)O6 s(0.59%)p98.76(58.60%)d68.78(40.81%)	0.000036018	-	2.843499684
200	RY*(12)O6 s(8.91%)p2.91(25.98%)d7.30(65.11%)	0.000015158	-	2.541097196
201	RY*(13)O6 s(2.03%)p48.24(97.75%)d0.11(0.22%)	0.000001350	-	5.294722269
202	RY*(14)O6 s(0.03%)p71.83(2.45%)d99.99(97.52%)	0.000006337	-	6.759092592
203	RY*(15)O6 s(1.67%)p6.79(11.36%)d51.98(86.97%)	0.000006370	-	2.227174653
204	RY*(16)O6 s(0.07%)p36.28(2.48%)d99.99(97.45%)	0.000008314	-	6.946982094
205	RY*(17)O6 s(99.73%)p0.00(0.19%)d0.00(0.08%)	0.000000060	-	49.641704963
206	RY*(18)O6 s(0.13%)p3.93(0.52%)d99.99(99.34%)	0.000000375	-	6.786784543
207	RY*(19)O6 s(0.27%)p99.99(98.70%)d3.79(1.03%)	0.000001345	-	5.149066098
208	RY*(20)O6 s(1.03%)p2.02(2.08%)d93.94(96.89%)	0.000001824	-	7.006662331
209	RY*(21)O6 s(50.61%)p0.88(44.56%)d0.10(4.83%)	0.000006273	-	2.869261099
210	RY*(22)O6 s(0.04%)p46.98(1.92%)d99.99(98.04%)	0.000000837	-	6.917776525
211	RY*(1)C7 s(0.18%)p99.99(90.81%)d51.02(9.01%)	0.005176717	-	1.641646590
212	RY*(2)C7 s(2.99%)p32.03(95.75%)d0.42(1.26%)	0.003726829	-	1.100935840
213	RY*(3)C7 s(0.66%)p99.99(92.71%)d10.02(6.63%)	0.002245490	-	0.869293281
214	RY*(4)C7 s(81.38%)p0.07(5.37%)d0.16(13.26%)	0.001103804	-	1.776743140
215	RY*(5)C7 s(0.34%)p71.84(24.18%)d99.99(75.49%)	0.000524885	-	1.722954624
216	RY*(6)C7 s(4.73%)p6.34(29.96%)d13.81(65.31%)	0.000504572	-	2.025617700
217	RY*(7)C7 s(3.14%)p7.52(23.61%)d23.32(73.25%)	0.000202928	-	2.471070753
218	RY*(8)C7 s(8.44%)p3.07(25.89%)d7.79(65.68%)	0.000208699	-	2.402205804
219	RY*(9)C7 s(17.43%)p1.65(28.72%)d3.09(53.85%)	0.000098726	-	3.249852305
220	RY*(10)C7 s(8.13%)p6.33(51.49%)d4.96(40.38%)	0.000071654	-	2.679332682
221	RY*(11)C7 s(4.27%)p12.76(54.53%)d9.64(41.19%)	0.000049030	-	1.509339054
222	RY*(12)C7 s(15.11%)p1.22(18.50%)d4.39(66.39%)	0.000033626	-	3.131941305
223	RY*(13)C7 s(8.80%)p2.94(25.89%)d7.42(65.31%)	0.000013727	-	1.895284863
224	RY*(14)C7 s(4.95%)p2.53(12.56%)d16.65(82.49%)	0.000007267	-	1.983517165
225	RY*(15)C7 s(17.60%)p3.51(61.79%)d1.17(20.61%)	0.000007776	-	1.081038968
226	RY*(16)C7 s(5.02%)p14.60(73.24%)d4.33(21.74%)	0.000011469	-	3.009189009
227	RY*(17)C7 s(95.63%)p0.04(3.42%)d0.01(0.95%)	0.000006114	-	20.910455966
228	RY*(18)C7 s(0.48%)p4.99(2.38%)d99.99(97.14%)	0.000002784	-	3.778110592
229	RY*(19)C7 s(9.49%)p7.57(71.88%)d1.96(18.63%)	0.000006132	-	0.962313796
230	RY*(20)C7 s(3.33%)p3.03(10.11%)d25.97(86.56%)	0.000004799	-	3.626470482
231	RY*(21)C7 s(6.93%)p12.97(89.87%)d0.46(3.20%)	0.000006638	-	2.924807380
232	RY*(22)C7 s(1.08%)p7.01(7.56%)d84.73(91.36%)	0.000000996	-	3.521796791
233	RY*(1)C8 s(0.66%)p99.99(91.61%)d11.66(7.73%)	0.004991021	-	1.567149186
234	RY*(2)C8 s(0.31%)p99.99(98.78%)d2.93(0.91%)	0.002086676	-	1.329962453
235	RY*(3)C8 s(0.12%)p99.99(79.70%)d99.99(20.18%)	0.001236843	-	0.889434908
236	RY*(4)C8 s(34.94%)p0.16(5.46%)d1.71(59.59%)	0.000773637	-	2.107319593
237	RY*(5)C8 s(10.66%)p0.61(6.49%)d7.77(82.85%)	0.000680061	-	2.344803924
238	RY*(6)C8 s(29.16%)p0.20(5.86%)d2.23(64.98%)	0.000328055	-	1.644601761
239	RY*(7)C8 s(1.41%)p36.23(51.04%)d33.76(47.55%)	0.000203973	-	3.190637083
240	RY*(8)C8 s(12.71%)p1.55(19.65%)d5.32(67.64%)	0.000142126	-	2.290950374
241	RY*(9)C8 s(0.59%)p27.59(16.36%)d99.99(83.05%)	0.000112991	-	2.215545639
242	RY*(10)C8 s(17.22%)p0.51(8.71%)d4.30(74.07%)	0.000104761	-	3.827708408
243	RY*(11)C8 s(28.90%)p2.20(63.47%)d0.26(7.63%)	0.000070292	-	1.371878874
244	RY*(12)C8 s(5.79%)p10.59(61.26%)d5.69(32.95%)	0.000012568	-	3.179478907
245	RY*(13)C8 s(36.77%)p0.91(33.59%)d0.81(29.64%)	0.000010981	-	1.150340101
246	RY*(14)C8 s(3.54%)p1.16(4.10%)d26.11(92.36%)	0.000007458	-	3.736860843
247	RY*(15)C8 s(8.02%)p10.93(87.68%)d0.54(4.29%)	0.000010339	-	0.843212705
248	RY*(16)C8 s(5.65%)p5.91(33.40%)d10.78(60.95%)	0.000014423	-	2.749651784
249	RY*(17)C8 s(2.08%)p18.72(39.02%)d28.26(58.89%)	0.000011455	-	3.569623368
250	RY*(18)C8 s(0.10%)p99.99(85.10%)d99.99(14.80%)	0.000000033	-	3.081987483
251	RY*(19)C8 s(95.17%)p0.00(0.28%)d0.05(4.54%)	0.000009390	-	20.577904460
252	RY*(20)C8 s(3.43%)p26.95(92.52%)d1.18(4.05%)	0.000006074	-	0.845901642
253	RY*(21)C8 s(0.26%)p21.36(5.45%)d99.99(94.29%)	0.000001295	-	2.884942190
254	RY*(22)C8 s(2.63%)p4.04(10.62%)d33.02(86.75%)	0.000003156	-	2.150778151
255	RY*(1)H9 s(99.92%)p0.00(0.08%)	0.002511127	-	0.598691377
256	RY*(2)H9 s(0.86%)p99.99(99.14%)	0.000209829	-	2.146286772
257	RY*(3)H9 s(92.42%)p0.08(7.58%)	0.000152067	-	2.508870904
258	RY*(4)H9 s(0.05%)p99.99(99.95%)	0.000050419	-	2.949834406
259	RY*(5)H9 s(6.76%)p13.79(93.24%)	0.000047178	-	2.990825331
260	RY*(1)H10 s(99.89%)p0.00(0.11%)	0.004341019	-	0.618488907
261	RY*(2)H10 s(0.03%)p99.99(99.97%)	0.000268951	-	2.171681467
262	RY*(3)H10 s(93.08%)p0.07(6.92%)	0.000197440	-	2.576004616
263	RY*(4)H10 s(5.33%)p17.78(94.67%)	0.000057853	-	3.121320285
264	RY*(5)H10 s(1.70%)p57.82(98.30%)	0.000050957	-	2.851825576
265	RY*(1)H11 s(99.50%)p0.01(0.50%)	0.002888534	-	0.896037409
266	RY*(2)H11 s(98.91%)p0.01(1.09%)	0.000305393	-	2.538215285
267	RY*(3)H11 s(0.25%)p99.99(99.75%)	0.000204482	-	2.222992693
268	RY*(4)H11 s(1.13%)p87.78(98.87%)	0.000088201	-	3.234109816
269	RY*(5)H11 s(0.24%)p99.99(99.76%)	0.000042101	-	2.880688217
270	RY*(1)H12 s(99.88%)p0.00(0.12%)	0.002193950	-	0.602820362
271	RY*(2)H12 s(0.77%)p99.99(99.23%)	0.000202977	-	2.154960020
272	RY*(3)H12 s(91.85%)p0.09(8.15%)	0.000157774	-	2.538316978
273	RY*(4)H12 s(5.86%)p16.05(94.14%)	0.000048234	-	3.129571272
274	RY*(5)H12 s(1.67%)p58.82(98.33%)	0.000052883	-	2.839293406
275	RY*(1)H13 s(97.05%)p0.03(2.95%)	0.000997062	-	1.008426256
276	RY*(2)H13 s(84.95%)p0.18(15.05%)	0.000128451	-	2.214317480
277	RY*(3)H13 s(2.04%)p48.03(97.96%)	0.000097213	-	2.209651587
278	RY*(4)H13 s(12.27%)p7.15(87.73%)	0.000082959	-	2.339073738
279	RY*(5)H13 s(3.71%)p25.93(96.29%)	0.000032165	-	2.785041427
280	RY*(1)H14 s(99.06%)p0.01(0.94%)	0.001809597	-	0.724205079
281	RY*(2)H14 s(54.12%)p0.85(45.88%)	0.000153769	-	2.262868603
282	RY*(3)H14 s(1.12%)p88.63(98.88%)	0.000096390	-	2.151123291
283	RY*(4)H14 s(44.44%)p1.25(55.56%)	0.000063283	-	2.384645304
284	RY*(5)H14 s(1.29%)p76.68(98.71%)	0.000061952	-	3.032442715
285	RY*(1)H15 s(99.02%)p0.01(0.98%)	0.001386405	-	0.762682088
286	RY*(2)H15 s(58.67%)p0.70(41.33%)	0.000154480	-	2.260399305
287	RY*(3)H15 s(9.11%)p9.98(90.89%)	0.000096683	-	2.231083780
288	RY*(4)H15 s(31.22%)p2.20(68.78%)	0.000071463	-	2.331202943
289	RY*(5)H15 s(2.00%)p49.00(98.00%)	0.000052088	-	3.018716812
290	RY*(1)C16 s(0.60%)p99.99(94.07%)d8.81(5.32%)	0.006199827	-	0.985603399
291	RY*(2)C16 s(45.42%)p1.11(50.37%)d0.09(4.21%)	0.003565229	-	1.074272350
292	RY*(3)C16 s(13.04%)p3.77(49.21%)d2.89(37.75%)	0.002545306	-	1.151879021
293	RY*(4)C16 s(3.52%)p14.80(52.09%)d12.62(44.39%)	0.001791932	-	1.133915249
294	RY*(5)C16 s(22.66%)p1.82(41.15%)d1.60(36.19%)	0.001194696	-	1.192061803
295	RY*(6)C16 s(10.49%)p3.25(34.14%)d5.28(55.37%)	0.001118048	-	1.410790345
296	RY*(7)C16 s(5.69%)p2.95(16.77%)d13.64(77.54%)	0.000926940	-	1.096824506
297	RY*(8)C16 s(3.48%)p19.14(66.51%)d8.64(30.02%)	0.000501440	-	0.952429227
298	RY*(9)C16 s(4.65%)p7.38(34.36%)d13.10(60.99%)	0.000337647	-	1.307415472
299	RY*(10)C16 s(11.46%)p1.25(14.32%)d6.48(74.22%)	0.000256038	-	1.376884859
300	RY*(11)C16 s(8.60%)p5.41(46.48%)d5.22(44.92%)	0.000108051	-	1.065835840
301	RY*(12)C16 s(27.60%)p1.83(50.49%)d0.79(21.91%)	0.000111090	-	1.740296248
302	RY*(13)C16 s(0.61%)p71.18(43.62%)d91.00(55.77%)	0.000059790	-	3.357502218
303	RY*(14)C16 s(29.72%)p1.85(54.99%)d0.51(15.29%)	0.000060301	-	1.099207296
304	RY*(15)C16 s(7.36%)p6.34(46.64%)d6.25(46.00%)	0.000035513	-	2.475024760
305	RY*(16)C16 s(1.13%)p59.28(67.27%)d27.85(31.60%)	0.000002135	-	3.464122141
306	RY*(17)C16 s(0.40%)p99.99(46.18%)d99.99(53.42%)	0.000001639	-	3.667901513
307	RY*(18)C16 s(3.23%)p3.43(11.07%)d26.56(85.70%)	0.000001235	-	3.746931619
308	RY*(19)C16 s(0.08%)p99.99(66.72%)d99.99(33.19%)	0.000002522	-	3.618149640
309	RY*(20)C16 s(0.28%)p20.53(5.77%)d99.99(93.95%)	0.000000983	-	3.537708195
310	RY*(21)C16 s(99.31%)p0.00(0.08%)d0.01(0.61%)	0.000000112	-	23.518460389
311	RY*(22)C16 s(0.68%)p12.28(8.33%)d99.99(90.99%)	0.000006030	-	3.574863681
312	RY*(1)H17 s(98.99%)p0.01(1.01%)	0.001697837	-	1.017924387
313	RY*(2)H17 s(94.26%)p0.06(5.74%)	0.000270644	-	2.413372341
314	RY*(3)H17 s(5.61%)p16.84(94.39%)	0.000183492	-	2.329610525
315	RY*(4)H17 s(0.11%)p99.99(99.89%)	0.000081832	-	2.534984570
316	RY*(5)H17 s(1.07%)p92.22(98.93%)	0.000050931	-	3.041928076
317	RY*(1)H18 s(98.51%)p0.02(1.49%)	0.001585569	-	1.101724485
318	RY*(2)H18 s(90.50%)p0.10(9.50%)	0.000315765	-	2.346061585
319	RY*(3)H18 s(6.19%)p15.15(93.81%)	0.000109207	-	2.448387586
320	RY*(4)H18 s(1.82%)p54.06(98.18%)	0.000087165	-	2.433375849
321	RY*(5)H18 s(3.02%)p32.08(96.98%)	0.000046884	-	2.942014244
322	RY*(1)C19 s(0.11%)p99.99(99.54%)d3.28(0.35%)	0.019670849	-	1.517939635
323	RY*(2)C19 s(10.13%)p7.92(80.23%)d0.95(9.65%)	0.011442078	-	1.637036409
324	RY*(3)C19 s(22.05%)p1.58(34.86%)d1.95(43.09%)	0.004189871	-	1.950323196
325	RY*(4)C19 s(2.41%)p6.99(16.88%)d33.43(80.70%)	0.003576063	-	2.719907094
326	RY*(5)C19 s(2.41%)p7.44(17.95%)d33.02(79.64%)	0.001857716	-	3.034734177
327	RY*(6)C19 s(6.02%)p12.64(76.17%)d2.96(17.81%)	0.001210484	-	1.106980767
328	RY*(7)C19 s(48.49%)p0.75(36.40%)d0.31(15.11%)	0.000413098	-	1.822572541
329	RY*(8)C19 s(18.16%)p3.82(69.33%)d0.69(12.50%)	0.000257332	-	2.161098307
330	RY*(9)C19 s(21.47%)p2.62(56.22%)d1.04(22.31%)	0.000230515	-	1.965401606
331	RY*(10)C19 s(6.72%)p2.18(14.63%)d11.70(78.65%)	0.000173182	-	3.588204318
332	RY*(11)C19 s(5.96%)p14.23(84.86%)d1.54(9.17%)	0.000125676	-	2.451794917
333	RY*(12)C19 s(17.19%)p1.86(31.92%)d2.96(50.89%)	0.000048313	-	1.899129802
334	RY*(13)C19 s(1.20%)p64.69(77.72%)d17.55(21.08%)	0.000034839	-	1.613400137
335	RY*(14)C19 s(25.41%)p0.69(17.47%)d2.25(57.11%)	0.000018546	-	6.489449564
336	RY*(15)C19 s(27.54%)p1.97(54.26%)d0.66(18.21%)	0.000012431	-	2.093765476
337	RY*(16)C19 s(3.02%)p5.71(17.23%)d26.41(79.75%)	0.000003877	-	2.925116510
338	RY*(17)C19 s(76.57%)p0.07(5.50%)d0.23(17.94%)	0.000001789	-	16.418140568
339	RY*(18)C19 s(1.01%)p2.60(2.62%)d95.45(96.37%)	0.000000459	-	3.297220535
340	RY*(19)C19 s(0.50%)p99.99(94.62%)d9.71(4.88%)	0.000009676	-	2.566621821
341	RY*(20)C19 s(1.81%)p4.17(7.56%)d49.95(90.63%)	0.000003353	-	3.232911432
342	RY*(21)C19 s(1.28%)p1.62(2.07%)d75.73(96.65%)	0.000003346	-	3.535347478
343	RY*(22)C19 s(0.78%)p2.74(2.13%)d99.99(97.09%)	0.000000805	-	3.080788800
344	RY*(1)O20 s(4.26%)p21.94(93.39%)d0.55(2.35%)	0.004806692	-	0.932378183
345	RY*(2)O20 s(6.90%)p12.53(86.43%)d0.97(6.67%)	0.001418884	-	1.047035883
346	RY*(3)O20 s(48.68%)p1.01(49.23%)d0.04(2.10%)	0.000996681	-	1.397737752
347	RY*(4)O20 s(30.80%)p1.09(33.70%)d1.15(35.50%)	0.000489784	-	1.780441324
348	RY*(5)O20 s(6.57%)p5.78(38.01%)d8.43(55.42%)	0.000158796	-	2.130648958
349	RY*(6)O20 s(16.60%)p1.75(28.98%)d3.28(54.42%)	0.000109451	-	1.877149342
350	RY*(7)O20 s(61.86%)p0.25(15.74%)d0.36(22.40%)	0.000075920	-	1.838793200
351	RY*(8)O20 s(1.49%)p32.18(47.87%)d34.04(50.64%)	0.000077936	-	2.302205554
352	RY*(9)O20 s(7.73%)p9.62(74.38%)d2.31(17.89%)	0.000037093	-	2.404875534
353	RY*(10)O20 s(4.77%)p5.70(27.21%)d14.26(68.02%)	0.000033225	-	2.394473143
354	RY*(11)O20 s(99.99%)p0.00(0.01%)d0.00(0.01%)	0.000000019	-	49.868960860
355	RY*(12)O20 s(0.27%)p99.99(97.91%)d6.68(1.81%)	0.000001060	-	5.244333472
356	RY*(13)O20 s(1.94%)p7.41(14.36%)d43.21(83.70%)	0.000006657	-	1.817702106
357	RY*(14)O20 s(0.19%)p16.27(3.01%)d99.99(96.80%)	0.000001022	-	6.923363851
358	RY*(15)O20 s(0.81%)p23.65(19.14%)d98.93(80.05%)	0.000008928	-	1.968547082
359	RY*(16)O20 s(0.10%)p16.81(1.69%)d99.99(98.21%)	0.000001149	-	6.939852533
360	RY*(17)O20 s(5.19%)p12.84(66.66%)d5.42(28.14%)	0.000005533	-	1.834692062
361	RY*(18)O20 s(0.04%)p99.99(4.56%)d99.99(95.39%)	0.000000600	-	6.793296667
362	RY*(19)O20 s(0.59%)p99.99(96.27%)d5.28(3.14%)	0.000001788	-	5.116551607
363	RY*(20)O20 s(0.21%)p18.92(4.02%)d99.99(95.77%)	0.000002152	-	6.649220998
364	RY*(21)O20 s(0.09%)p99.99(96.55%)d38.23(3.36%)	0.000001094	-	5.149332365
365	RY*(22)O20 s(0.94%)p2.03(1.91%)d99.99(97.15%)	0.000000564	-	6.632847779
366	RY*(1)O21 s(1.93%)p49.53(95.50%)d1.33(2.57%)	0.004252191	-	0.937087998
367	RY*(2)O21 s(0.31%)p99.99(93.69%)d19.64(6.00%)	0.001632356	-	0.968475196
368	RY*(3)O21 s(79.85%)p0.12(9.35%)d0.14(10.80%)	0.000868663	-	1.781180942
369	RY*(4)O21 s(18.71%)p3.52(65.92%)d0.82(15.37%)	0.000661333	-	1.222089336
370	RY*(5)O21 s(6.52%)p7.48(48.79%)d6.86(44.69%)	0.000168632	-	1.936870554
371	RY*(6)O21 s(22.10%)p0.89(19.56%)d2.64(58.35%)	0.000133900	-	1.996211282
372	RY*(7)O21 s(14.65%)p3.18(46.61%)d2.64(38.74%)	0.000108561	-	1.947338096
373	RY*(8)O21 s(19.53%)p1.59(31.14%)d2.53(49.34%)	0.000080994	-	2.316459406
374	RY*(9)O21 s(1.46%)p63.22(92.17%)d4.37(6.37%)	0.000051748	-	2.780584955
375	RY*(10)O21 s(0.36%)p99.99(97.71%)d5.41(1.93%)	0.000000620	-	5.206023924
376	RY*(11)O21 s(99.97%)p0.00(0.02%)d0.00(0.01%)	0.000000015	-	49.885442504
377	RY*(12)O21 s(1.55%)p56.80(88.23%)d6.58(10.22%)	0.000001381	-	4.624817204
378	RY*(13)O21 s(19.35%)p3.34(64.63%)d0.83(16.02%)	0.000007790	-	1.866106882
379	RY*(14)O21 s(0.07%)p16.67(1.13%)d99.99(98.80%)	0.000000283	-	6.672516939
380	RY*(15)O21 s(0.07%)p99.99(98.01%)d27.42(1.92%)	0.000000215	-	5.366887519
381	RY*(16)O21 s(0.11%)p30.74(3.52%)d99.99(96.37%)	0.000000647	-	6.948755597
382	RY*(17)O21 s(9.33%)p1.77(16.54%)d7.95(74.14%)	0.000009469	-	1.925569893
383	RY*(18)O21 s(0.17%)p23.12(4.01%)d99.99(95.81%)	0.000000618	-	6.489518014
384	RY*(19)O21 s(1.40%)p7.55(10.57%)d62.92(88.03%)	0.000006939	-	2.017871602
385	RY*(20)O21 s(0.17%)p5.02(0.86%)d99.99(98.96%)	0.000000403	-	7.037727286
386	RY*(21)O21 s(2.40%)p4.10(9.81%)d36.65(87.79%)	0.000002411	-	1.970725134
387	RY*(22)O21 s(0.05%)p69.11(3.26%)d99.99(96.69%)	0.000000794	-	6.951485075
388	RY*(1)Cl22 s(12.69%)p3.06(38.90%)d3.81(48.41%)	0.001134832	-	0.733957981
389	RY*(2)Cl22 s(0.71%)p11.87(8.40%)d99.99(90.89%)	0.000356036	-	0.895460652
390	RY*(3)Cl22 s(0.64%)p29.85(19.07%)d99.99(80.29%)	0.000314155	-	0.849051961
391	RY*(4)Cl22 s(0.21%)p99.99(64.06%)d99.99(35.73%)	0.000202353	-	0.586322337
392	RY*(5)Cl22 s(51.96%)p0.70(36.44%)d0.22(11.59%)	0.000142028	-	0.973015134
393	RY*(6)Cl22 s(38.20%)p1.44(55.00%)d0.18(6.80%)	0.000053442	-	0.818389454
394	RY*(7)Cl22 s(12.37%)p5.66(70.04%)d1.42(17.59%)	0.000039769	-	1.178702972
395	RY*(8)Cl22 s(4.43%)p16.42(72.77%)d5.14(22.80%)	0.000015867	-	1.729142986
396	RY*(9)Cl22 s(2.92%)p9.84(28.69%)d23.45(68.39%)	0.000004898	-	0.803986347
397	RY*(10)Cl22 s(1.86%)p51.80(96.24%)d1.02(1.90%)	0.000008637	-	0.855837701
398	RY*(11)Cl22 s(1.85%)p26.43(48.87%)d26.66(49.29%)	0.000014606	-	1.284543187
399	RY*(12)Cl22 s(0.01%)p1.00(99.98%)d0.00(0.01%)	0.000000023	-	23.220646683
400	RY*(13)Cl22 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	207.851905135
401	RY*(14)Cl22 s(99.20%)p0.00(0.37%)d0.00(0.43%)	0.000000114	-	17.498638301
402	RY*(15)Cl22 s(0.20%)p99.99(98.83%)d4.86(0.97%)	0.000002492	-	4.871972854
403	RY*(16)Cl22 s(0.02%)p99.99(99.87%)d5.04(0.11%)	0.000000042	-	23.162846905
404	RY*(17)Cl22 s(6.73%)p3.02(20.34%)d10.84(72.93%)	0.000006255	-	0.979186582
405	RY*(18)Cl22 s(0.52%)p7.95(4.16%)d99.99(95.31%)	0.000000456	-	2.563768278
406	RY*(19)Cl22 s(1.64%)p58.51(96.01%)d1.43(2.34%)	0.000001841	-	4.910298411
407	RY*(20)Cl22 s(0.67%)p1.09(0.73%)d99.99(98.60%)	0.000001539	-	2.797910648
408	RY*(21)Cl22 s(60.94%)p0.61(37.18%)d0.03(1.89%)	0.000008414	-	1.314264824
409	RY*(22)Cl22 s(0.07%)p52.08(3.51%)d99.99(96.43%)	0.000000936	-	2.618606048
410	RY*(23)Cl22 s(0.03%)p99.99(99.78%)d5.82(0.19%)	0.000000042	-	23.299282490
411	RY*(24)Cl22 s(1.24%)p2.49(3.09%)d77.03(95.67%)	0.000000528	-	2.654631708
412	RY*(25)Cl22 s(0.85%)p99.99(96.82%)d2.75(2.33%)	0.000000856	-	5.270701544
413	RY*(26)Cl22 s(0.04%)p20.70(0.91%)d99.99(99.04%)	0.000000649	-	2.698434181

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1, 2	1.984239926	-	-0.417018353
2	BD(1)C1-H13	3, 4	1.990094196	-	-0.314634654
3	BD(1)C1-H14	5, 6	1.985087989	-	-0.311017185
4	BD(1)C1-H15	7, 8	1.987285687	-	-0.312363373
5	BD(1)C2-C3	9, 10	1.971612406	-	-0.452631649
6	BD(1)C2-C8	11, 12	1.971293586	-	-0.460306546
7	BD(1)C3-C4	13, 14	1.976716115	-	-0.460275195
8	BD(2)C3-C4	15, 16	1.762656014	-	-0.014757597
9	BD(1)C3-H12	17, 18	1.980557260	-	-0.285036252
10	BD(1)C4-C5	19, 20	1.972087325	-	-0.416193655
11	BD(1)C4-H11	21, 22	1.976855504	-	-0.252286009
12	BD(1)C5-O6	23, 24	1.992150443	-	-0.690468888
13	BD(2)C5-O6	25, 26	1.907440807	-	-0.078712329
14	BD(1)C5-C7	27, 28	1.970311549	-	-0.421499916
15	BD(1)C7-C8	29, 30	1.976541955	-	-0.466722923
16	BD(2)C7-C8	31, 32	1.779750108	-	-0.024077686
17	BD(1)C7-H10	33, 34	1.981100543	-	-0.276298391
18	BD(1)C8-H9	35, 36	1.980680285	-	-0.295546614
19	BD(1)C16-H17	37, 38	1.988484318	-	-0.285624791
20	BD(1)C16-H18	39, 40	1.987613314	-	-0.281951685
21	BD(1)C16-C19	41, 42	1.992102718	-	-0.362161966
22	BD(1)C16-Cl22	43, 44	1.981814560	-	-0.087837311
23	BD(1)C19-O20	45, 46	1.995163962	-	-0.691676982
24	BD(1)C19-O21	47, 48	1.995420224	-	-0.699230468
25	BD(2)C19-O21	49, 50	1.970543335	-	-0.051436463
26	CR(1)C1	51	1.999324167	-	-9.838709206
27	CR(1)C2	52	1.999009596	-	-9.800485279
28	CR(1)C3	53	1.999058581	-	-9.793062107
29	CR(1)C4	54	1.999051791	-	-9.771818807
30	CR(1)C5	55	1.998985922	-	-9.843917080
31	CR(1)O6	56	1.999747603	-	-18.602010912
32	CR(1)C7	57	1.999077560	-	-9.784862264
33	CR(1)C8	58	1.999046271	-	-9.799193371
34	CR(1)C16	59	1.999315368	-	-9.848503040
35	CR(1)C19	60	1.999367678	-	-9.865581642
36	CR(1)O20	61	1.999765982	-	-18.541074728
37	CR(1)O21	62	1.999766167	-	-18.537803637
38	CR(1)Cl22	63	1.999999977	-	-100.365703411
39	CR(2)Cl22	64	1.999972129	-	-9.802289309
40	CR(3)Cl22	65	1.999992705	-	-6.876694186
41	CR(4)Cl22	66	1.999998415	-	-6.875008115
42	CR(5)Cl22	67	1.999995458	-	-6.875906458
43	LP(1)C2	68	1.137884081	-	0.120657757
44	LP(1)O6	69	1.964692558	-	-0.346485448
45	LP(2)O6	70	1.775143801	-	-0.052029859
46	LP(1)O20	71	1.976961937	-	-0.399493428
47	LP(2)O20	72	1.891440740	-	0.049432517
48	LP(3)O20	73	1.596351951	-	0.054336643
49	LP(1)O21	74	1.979074250	-	-0.396248411
50	LP(2)O21	75	1.890151268	-	0.051816477
51	LP(1)Cl22	76	1.999406066	-	0.000073043
52	LP(2)Cl22	77	1.998984301	-	-0.512684414
53	LP(3)Cl22	78	1.995453209	-	-0.049873450
54	RY*(1)C1	79	0.003484469	-	0.837006188
55	RY*(2)C1	80	0.001175463	-	1.340141584
56	RY*(3)C1	81	0.000554492	-	1.041838003
57	RY*(4)C1	82	0.000232374	-	2.928217288
58	RY*(5)C1	83	0.000169564	-	1.422046290
59	RY*(6)C1	84	0.000121728	-	1.236454308
60	RY*(7)C1	85	0.000094643	-	1.185930401
61	RY*(8)C1	86	0.000060247	-	1.334359543
62	RY*(9)C1	87	0.000028646	-	0.543467385
63	RY*(10)C1	88	0.000000566	-	21.148895987
64	RY*(11)C1	89	0.000006700	-	0.926941366
65	RY*(12)C1	90	0.000001902	-	3.122160251
66	RY*(13)C1	91	0.000009674	-	2.440262556
67	RY*(14)C1	92	0.000001918	-	3.423545697
68	RY*(15)C1	93	0.000007695	-	1.897028433
69	RY*(16)C1	94	0.000001442	-	3.511966991
70	RY*(17)C1	95	0.000003744	-	1.514136603
71	RY*(18)C1	96	0.000000486	-	3.590938125
72	RY*(19)C1	97	0.000008964	-	1.026247401
73	RY*(20)C1	98	0.000001784	-	3.745434002
74	RY*(21)C1	99	0.000002896	-	3.241083464
75	RY*(22)C1	100	0.000000969	-	3.235312102
76	RY*(1)C2	101	0.005446440	-	1.648304354
77	RY*(2)C2	102	0.003751684	-	0.804018461
78	RY*(3)C2	103	0.003480335	-	1.373701673
79	RY*(4)C2	104	0.000708480	-	1.869660440
80	RY*(5)C2	105	0.000492618	-	2.852063928
81	RY*(6)C2	106	0.000395693	-	3.400959421
82	RY*(7)C2	107	0.000383610	-	2.996380184
83	RY*(8)C2	108	0.000200854	-	3.022695640
84	RY*(9)C2	109	0.000120931	-	1.813491283
85	RY*(10)C2	110	0.000101264	-	4.472018580
86	RY*(11)C2	111	0.000056653	-	1.145313569
87	RY*(12)C2	112	0.000058094	-	2.829405725
88	RY*(13)C2	113	0.000014132	-	1.979185716
89	RY*(14)C2	114	0.000006364	-	2.418342423
90	RY*(15)C2	115	0.000013545	-	3.279975563
91	RY*(16)C2	116	0.000008357	-	1.620764772
92	RY*(17)C2	117	0.000011132	-	2.860260198
93	RY*(18)C2	118	0.000006477	-	20.194906752
94	RY*(19)C2	119	0.000012010	-	1.713527315
95	RY*(20)C2	120	0.000006610	-	1.238566673
96	RY*(21)C2	121	0.000013350	-	2.131447917
97	RY*(22)C2	122	0.000006567	-	3.127962299
98	RY*(1)C3	123	0.005353850	-	1.557316700
99	RY*(2)C3	124	0.002094839	-	1.428826627
100	RY*(3)C3	125	0.001440583	-	1.206760082
101	RY*(4)C3	126	0.000805486	-	2.125336135
102	RY*(5)C3	127	0.000488509	-	1.872761000
103	RY*(6)C3	128	0.000281350	-	2.147275858
104	RY*(7)C3	129	0.000204227	-	3.073739236
105	RY*(8)C3	130	0.000142050	-	3.066103950
106	RY*(9)C3	131	0.000099637	-	2.220316346
107	RY*(10)C3	132	0.000093567	-	2.721774042
108	RY*(11)C3	133	0.000064888	-	1.433111112
109	RY*(12)C3	134	0.000045143	-	2.531877021
110	RY*(13)C3	135	0.000027542	-	1.815813798
111	RY*(14)C3	136	0.000010766	-	2.934127049
112	RY*(15)C3	137	0.000011541	-	1.830559990
113	RY*(16)C3	138	0.000007453	-	2.090828346
114	RY*(17)C3	139	0.000014030	-	0.907313145
115	RY*(18)C3	140	0.000002283	-	3.759777115
116	RY*(19)C3	141	0.000006205	-	2.809437771
117	RY*(20)C3	142	0.000006018	-	3.455785356
118	RY*(21)C3	143	0.000005269	-	19.865593127
119	RY*(22)C3	144	0.000001691	-	3.256580811
120	RY*(1)C4	145	0.005034426	-	1.613979694
121	RY*(2)C4	146	0.002646869	-	1.397596342
122	RY*(3)C4	147	0.002089715	-	0.734601556
123	RY*(4)C4	148	0.000824117	-	1.537027268
124	RY*(5)C4	149	0.000538018	-	1.609767394
125	RY*(6)C4	150	0.000456700	-	2.226386359
126	RY*(7)C4	151	0.000269895	-	3.008830910
127	RY*(8)C4	152	0.000199000	-	2.315139127
128	RY*(9)C4	153	0.000142079	-	2.519639350
129	RY*(10)C4	154	0.000107671	-	1.456779157
130	RY*(11)C4	155	0.000068179	-	2.192000460
131	RY*(12)C4	156	0.000074108	-	1.801856339
132	RY*(13)C4	157	0.000058622	-	2.882342026
133	RY*(14)C4	158	0.000037314	-	4.205464560
134	RY*(15)C4	159	0.000012689	-	2.534575814
135	RY*(16)C4	160	0.000013319	-	1.906634430
136	RY*(17)C4	161	0.000019729	-	3.236724012
137	RY*(18)C4	162	0.000001408	-	3.737215738
138	RY*(19)C4	163	0.000003017	-	3.425590796
139	RY*(20)C4	164	0.000002043	-	3.105419145
140	RY*(21)C4	165	0.000002701	-	18.483041768
141	RY*(22)C4	166	0.000001090	-	3.511680549
142	RY*(1)C5	167	0.012689411	-	1.420431158
143	RY*(2)C5	168	0.004402488	-	2.256478380
144	RY*(3)C5	169	0.003369983	-	2.036393755
145	RY*(4)C5	170	0.001910051	-	2.513353682
146	RY*(5)C5	171	0.001511855	-	1.765788760
147	RY*(6)C5	172	0.000427971	-	2.247425124
148	RY*(7)C5	173	0.000383970	-	2.008294930
149	RY*(8)C5	174	0.000334934	-	2.126232817
150	RY*(9)C5	175	0.000215578	-	2.715087689
151	RY*(10)C5	176	0.000194398	-	2.868115861
152	RY*(11)C5	177	0.000127395	-	2.457496341
153	RY*(12)C5	178	0.000086841	-	1.152800913
154	RY*(13)C5	179	0.000095410	-	4.201056244
155	RY*(14)C5	180	0.000051491	-	2.832835176
156	RY*(15)C5	181	0.000032380	-	2.614698682
157	RY*(16)C5	182	0.000011002	-	4.282828626
158	RY*(17)C5	183	0.000006096	-	3.136599196
159	RY*(18)C5	184	0.000010045	-	4.098006029
160	RY*(19)C5	185	0.000013977	-	4.889164995
161	RY*(20)C5	186	0.000009409	-	2.652056300
162	RY*(21)C5	187	0.000003632	-	12.648102120
163	RY*(22)C5	188	0.000007642	-	1.676053445
164	RY*(1)O6	189	0.005023375	-	1.040654756
165	RY*(2)O6	190	0.002440989	-	0.903661538
166	RY*(3)O6	191	0.001205363	-	1.215478246
167	RY*(4)O6	192	0.000332308	-	1.686616050
168	RY*(5)O6	193	0.000205723	-	2.085690307
169	RY*(6)O6	194	0.000103492	-	2.190894226
170	RY*(7)O6	195	0.000088585	-	3.300686414
171	RY*(8)O6	196	0.000074748	-	2.772074648
172	RY*(9)O6	197	0.000054446	-	1.991114483
173	RY*(10)O6	198	0.000053653	-	2.135194094
174	RY*(11)O6	199	0.000036018	-	2.843499684
175	RY*(12)O6	200	0.000015158	-	2.541097196
176	RY*(13)O6	201	0.000001350	-	5.294722269
177	RY*(14)O6	202	0.000006337	-	6.759092592
178	RY*(15)O6	203	0.000006370	-	2.227174653
179	RY*(16)O6	204	0.000008314	-	6.946982094
180	RY*(17)O6	205	0.000000060	-	49.641704963
181	RY*(18)O6	206	0.000000375	-	6.786784543
182	RY*(19)O6	207	0.000001345	-	5.149066098
183	RY*(20)O6	208	0.000001824	-	7.006662331
184	RY*(21)O6	209	0.000006273	-	2.869261099
185	RY*(22)O6	210	0.000000837	-	6.917776525
186	RY*(1)C7	211	0.005176717	-	1.641646590
187	RY*(2)C7	212	0.003726829	-	1.100935840
188	RY*(3)C7	213	0.002245490	-	0.869293281
189	RY*(4)C7	214	0.001103804	-	1.776743140
190	RY*(5)C7	215	0.000524885	-	1.722954624
191	RY*(6)C7	216	0.000504572	-	2.025617700
192	RY*(7)C7	217	0.000202928	-	2.471070753
193	RY*(8)C7	218	0.000208699	-	2.402205804
194	RY*(9)C7	219	0.000098726	-	3.249852305
195	RY*(10)C7	220	0.000071654	-	2.679332682
196	RY*(11)C7	221	0.000049030	-	1.509339054
197	RY*(12)C7	222	0.000033626	-	3.131941305
198	RY*(13)C7	223	0.000013727	-	1.895284863
199	RY*(14)C7	224	0.000007267	-	1.983517165
200	RY*(15)C7	225	0.000007776	-	1.081038968
201	RY*(16)C7	226	0.000011469	-	3.009189009
202	RY*(17)C7	227	0.000006114	-	20.910455966
203	RY*(18)C7	228	0.000002784	-	3.778110592
204	RY*(19)C7	229	0.000006132	-	0.962313796
205	RY*(20)C7	230	0.000004799	-	3.626470482
206	RY*(21)C7	231	0.000006638	-	2.924807380
207	RY*(22)C7	232	0.000000996	-	3.521796791
208	RY*(1)C8	233	0.004991021	-	1.567149186
209	RY*(2)C8	234	0.002086676	-	1.329962453
210	RY*(3)C8	235	0.001236843	-	0.889434908
211	RY*(4)C8	236	0.000773637	-	2.107319593
212	RY*(5)C8	237	0.000680061	-	2.344803924
213	RY*(6)C8	238	0.000328055	-	1.644601761
214	RY*(7)C8	239	0.000203973	-	3.190637083
215	RY*(8)C8	240	0.000142126	-	2.290950374
216	RY*(9)C8	241	0.000112991	-	2.215545639
217	RY*(10)C8	242	0.000104761	-	3.827708408
218	RY*(11)C8	243	0.000070292	-	1.371878874
219	RY*(12)C8	244	0.000012568	-	3.179478907
220	RY*(13)C8	245	0.000010981	-	1.150340101
221	RY*(14)C8	246	0.000007458	-	3.736860843
222	RY*(15)C8	247	0.000010339	-	0.843212705
223	RY*(16)C8	248	0.000014423	-	2.749651784
224	RY*(17)C8	249	0.000011455	-	3.569623368
225	RY*(18)C8	250	0.000000033	-	3.081987483
226	RY*(19)C8	251	0.000009390	-	20.577904460
227	RY*(20)C8	252	0.000006074	-	0.845901642
228	RY*(21)C8	253	0.000001295	-	2.884942190
229	RY*(22)C8	254	0.000003156	-	2.150778151
230	RY*(1)H9	255	0.002511127	-	0.598691377
231	RY*(2)H9	256	0.000209829	-	2.146286772
232	RY*(3)H9	257	0.000152067	-	2.508870904
233	RY*(4)H9	258	0.000050419	-	2.949834406
234	RY*(5)H9	259	0.000047178	-	2.990825331
235	RY*(1)H10	260	0.004341019	-	0.618488907
236	RY*(2)H10	261	0.000268951	-	2.171681467
237	RY*(3)H10	262	0.000197440	-	2.576004616
238	RY*(4)H10	263	0.000057853	-	3.121320285
239	RY*(5)H10	264	0.000050957	-	2.851825576
240	RY*(1)H11	265	0.002888534	-	0.896037409
241	RY*(2)H11	266	0.000305393	-	2.538215285
242	RY*(3)H11	267	0.000204482	-	2.222992693
243	RY*(4)H11	268	0.000088201	-	3.234109816
244	RY*(5)H11	269	0.000042101	-	2.880688217
245	RY*(1)H12	270	0.002193950	-	0.602820362
246	RY*(2)H12	271	0.000202977	-	2.154960020
247	RY*(3)H12	272	0.000157774	-	2.538316978
248	RY*(4)H12	273	0.000048234	-	3.129571272
249	RY*(5)H12	274	0.000052883	-	2.839293406
250	RY*(1)H13	275	0.000997062	-	1.008426256
251	RY*(2)H13	276	0.000128451	-	2.214317480
252	RY*(3)H13	277	0.000097213	-	2.209651587
253	RY*(4)H13	278	0.000082959	-	2.339073738
254	RY*(5)H13	279	0.000032165	-	2.785041427
255	RY*(1)H14	280	0.001809597	-	0.724205079
256	RY*(2)H14	281	0.000153769	-	2.262868603
257	RY*(3)H14	282	0.000096390	-	2.151123291
258	RY*(4)H14	283	0.000063283	-	2.384645304
259	RY*(5)H14	284	0.000061952	-	3.032442715
260	RY*(1)H15	285	0.001386405	-	0.762682088
261	RY*(2)H15	286	0.000154480	-	2.260399305
262	RY*(3)H15	287	0.000096683	-	2.231083780
263	RY*(4)H15	288	0.000071463	-	2.331202943
264	RY*(5)H15	289	0.000052088	-	3.018716812
265	RY*(1)C16	290	0.006199827	-	0.985603399
266	RY*(2)C16	291	0.003565229	-	1.074272350
267	RY*(3)C16	292	0.002545306	-	1.151879021
268	RY*(4)C16	293	0.001791932	-	1.133915249
269	RY*(5)C16	294	0.001194696	-	1.192061803
270	RY*(6)C16	295	0.001118048	-	1.410790345
271	RY*(7)C16	296	0.000926940	-	1.096824506
272	RY*(8)C16	297	0.000501440	-	0.952429227
273	RY*(9)C16	298	0.000337647	-	1.307415472
274	RY*(10)C16	299	0.000256038	-	1.376884859
275	RY*(11)C16	300	0.000108051	-	1.065835840
276	RY*(12)C16	301	0.000111090	-	1.740296248
277	RY*(13)C16	302	0.000059790	-	3.357502218
278	RY*(14)C16	303	0.000060301	-	1.099207296
279	RY*(15)C16	304	0.000035513	-	2.475024760
280	RY*(16)C16	305	0.000002135	-	3.464122141
281	RY*(17)C16	306	0.000001639	-	3.667901513
282	RY*(18)C16	307	0.000001235	-	3.746931619
283	RY*(19)C16	308	0.000002522	-	3.618149640
284	RY*(20)C16	309	0.000000983	-	3.537708195
285	RY*(21)C16	310	0.000000112	-	23.518460389
286	RY*(22)C16	311	0.000006030	-	3.574863681
287	RY*(1)H17	312	0.001697837	-	1.017924387
288	RY*(2)H17	313	0.000270644	-	2.413372341
289	RY*(3)H17	314	0.000183492	-	2.329610525
290	RY*(4)H17	315	0.000081832	-	2.534984570
291	RY*(5)H17	316	0.000050931	-	3.041928076
292	RY*(1)H18	317	0.001585569	-	1.101724485
293	RY*(2)H18	318	0.000315765	-	2.346061585
294	RY*(3)H18	319	0.000109207	-	2.448387586
295	RY*(4)H18	320	0.000087165	-	2.433375849
296	RY*(5)H18	321	0.000046884	-	2.942014244
297	RY*(1)C19	322	0.019670849	-	1.517939635
298	RY*(2)C19	323	0.011442078	-	1.637036409
299	RY*(3)C19	324	0.004189871	-	1.950323196
300	RY*(4)C19	325	0.003576063	-	2.719907094
301	RY*(5)C19	326	0.001857716	-	3.034734177
302	RY*(6)C19	327	0.001210484	-	1.106980767
303	RY*(7)C19	328	0.000413098	-	1.822572541
304	RY*(8)C19	329	0.000257332	-	2.161098307
305	RY*(9)C19	330	0.000230515	-	1.965401606
306	RY*(10)C19	331	0.000173182	-	3.588204318
307	RY*(11)C19	332	0.000125676	-	2.451794917
308	RY*(12)C19	333	0.000048313	-	1.899129802
309	RY*(13)C19	334	0.000034839	-	1.613400137
310	RY*(14)C19	335	0.000018546	-	6.489449564
311	RY*(15)C19	336	0.000012431	-	2.093765476
312	RY*(16)C19	337	0.000003877	-	2.925116510
313	RY*(17)C19	338	0.000001789	-	16.418140568
314	RY*(18)C19	339	0.000000459	-	3.297220535
315	RY*(19)C19	340	0.000009676	-	2.566621821
316	RY*(20)C19	341	0.000003353	-	3.232911432
317	RY*(21)C19	342	0.000003346	-	3.535347478
318	RY*(22)C19	343	0.000000805	-	3.080788800
319	RY*(1)O20	344	0.004806692	-	0.932378183
320	RY*(2)O20	345	0.001418884	-	1.047035883
321	RY*(3)O20	346	0.000996681	-	1.397737752
322	RY*(4)O20	347	0.000489784	-	1.780441324
323	RY*(5)O20	348	0.000158796	-	2.130648958
324	RY*(6)O20	349	0.000109451	-	1.877149342
325	RY*(7)O20	350	0.000075920	-	1.838793200
326	RY*(8)O20	351	0.000077936	-	2.302205554
327	RY*(9)O20	352	0.000037093	-	2.404875534
328	RY*(10)O20	353	0.000033225	-	2.394473143
329	RY*(11)O20	354	0.000000019	-	49.868960860
330	RY*(12)O20	355	0.000001060	-	5.244333472
331	RY*(13)O20	356	0.000006657	-	1.817702106
332	RY*(14)O20	357	0.000001022	-	6.923363851
333	RY*(15)O20	358	0.000008928	-	1.968547082
334	RY*(16)O20	359	0.000001149	-	6.939852533
335	RY*(17)O20	360	0.000005533	-	1.834692062
336	RY*(18)O20	361	0.000000600	-	6.793296667
337	RY*(19)O20	362	0.000001788	-	5.116551607
338	RY*(20)O20	363	0.000002152	-	6.649220998
339	RY*(21)O20	364	0.000001094	-	5.149332365
340	RY*(22)O20	365	0.000000564	-	6.632847779
341	RY*(1)O21	366	0.004252191	-	0.937087998
342	RY*(2)O21	367	0.001632356	-	0.968475196
343	RY*(3)O21	368	0.000868663	-	1.781180942
344	RY*(4)O21	369	0.000661333	-	1.222089336
345	RY*(5)O21	370	0.000168632	-	1.936870554
346	RY*(6)O21	371	0.000133900	-	1.996211282
347	RY*(7)O21	372	0.000108561	-	1.947338096
348	RY*(8)O21	373	0.000080994	-	2.316459406
349	RY*(9)O21	374	0.000051748	-	2.780584955
350	RY*(10)O21	375	0.000000620	-	5.206023924
351	RY*(11)O21	376	0.000000015	-	49.885442504
352	RY*(12)O21	377	0.000001381	-	4.624817204
353	RY*(13)O21	378	0.000007790	-	1.866106882
354	RY*(14)O21	379	0.000000283	-	6.672516939
355	RY*(15)O21	380	0.000000215	-	5.366887519
356	RY*(16)O21	381	0.000000647	-	6.948755597
357	RY*(17)O21	382	0.000009469	-	1.925569893
358	RY*(18)O21	383	0.000000618	-	6.489518014
359	RY*(19)O21	384	0.000006939	-	2.017871602
360	RY*(20)O21	385	0.000000403	-	7.037727286
361	RY*(21)O21	386	0.000002411	-	1.970725134
362	RY*(22)O21	387	0.000000794	-	6.951485075
363	RY*(1)Cl22	388	0.001134832	-	0.733957981
364	RY*(2)Cl22	389	0.000356036	-	0.895460652
365	RY*(3)Cl22	390	0.000314155	-	0.849051961
366	RY*(4)Cl22	391	0.000202353	-	0.586322337
367	RY*(5)Cl22	392	0.000142028	-	0.973015134
368	RY*(6)Cl22	393	0.000053442	-	0.818389454
369	RY*(7)Cl22	394	0.000039769	-	1.178702972
370	RY*(8)Cl22	395	0.000015867	-	1.729142986
371	RY*(9)Cl22	396	0.000004898	-	0.803986347
372	RY*(10)Cl22	397	0.000008637	-	0.855837701
373	RY*(11)Cl22	398	0.000014606	-	1.284543187
374	RY*(12)Cl22	399	0.000000023	-	23.220646683
375	RY*(13)Cl22	400	0.000000000	-	207.851905135
376	RY*(14)Cl22	401	0.000000114	-	17.498638301
377	RY*(15)Cl22	402	0.000002492	-	4.871972854
378	RY*(16)Cl22	403	0.000000042	-	23.162846905
379	RY*(17)Cl22	404	0.000006255	-	0.979186582
380	RY*(18)Cl22	405	0.000000456	-	2.563768278
381	RY*(19)Cl22	406	0.000001841	-	4.910298411
382	RY*(20)Cl22	407	0.000001539	-	2.797910648
383	RY*(21)Cl22	408	0.000008414	-	1.314264824
384	RY*(22)Cl22	409	0.000000936	-	2.618606048
385	RY*(23)Cl22	410	0.000000042	-	23.299282490
386	RY*(24)Cl22	411	0.000000528	-	2.654631708
387	RY*(25)Cl22	412	0.000000856	-	5.270701544
388	RY*(26)Cl22	413	0.000000649	-	2.698434181
389	BD*(1)C1-C2		0.018122351	-	0.623897647
390	BD*(1)C1-H13		0.005800660	-	0.573849361
391	BD*(1)C1-H14		0.020376974	-	0.567449983
392	BD*(1)C1-H15		0.013742292	-	0.571774558
393	BD*(1)C2-C3		0.025560723	-	0.799430492
394	BD*(1)C2-C8		0.024761819	-	0.805985138
395	BD*(1)C3-C4		0.013613748	-	0.831835812
396	BD*(2)C3-C4		0.315610692	-	0.272753969
397	BD*(1)C3-H12		0.017492335	-	0.648831900
398	BD*(1)C4-C5		0.045252857	-	0.770281151
399	BD*(1)C4-H11		0.019304698	-	0.719218115
400	BD*(1)C5-O6		0.030728072	-	0.747921306
401	BD*(2)C5-O6		0.612088888	-	0.251387912
402	BD*(1)C5-C7		0.043942106	-	0.763450896
403	BD*(1)C7-C8		0.014493847	-	0.813100119
404	BD*(2)C7-C8		0.385860610	-	0.258103351
405	BD*(1)C7-H10		0.014406316	-	0.660781865
406	BD*(1)C8-H9		0.017553919	-	0.637333202
407	BD*(1)C16-H17		0.014898117	-	0.721688057
408	BD*(1)C16-H18		0.013954164	-	0.728914830
409	BD*(1)C16-C19		0.099246134	-	0.625656610
410	BD*(1)C16-Cl22		0.258272580	-	0.207179119
411	BD*(1)C19-O20		0.054796774	-	0.849685492
412	BD*(1)C19-O21		0.051698305	-	0.860605531
413	BD*(2)C19-O21		0.403895718	-	0.304593742

Quote

THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D.