WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	C₇H₉NO
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-402.251306584 Hartree
Dipole Moment	1.6735 Debye
Server	class (386566)
CPU time	282.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.8908046	0.16313968112
b	0.9877555	0.03294797696
c	0.8268191	0.02757971650

Partial Charges

Atom	Symbol	Charge
1	C	-0.142327
2	O	-0.458331
3	C	0.307066
4	C	0.007060
5	C	-0.346114
6	C	0.334033
7	C	-0.053033
8	C	-0.268934
9	H	0.088349
10	H	0.071467
11	N	-0.510456
12	H	0.216510
13	H	0.215980
14	H	0.068268
15	H	0.083370
16	H	0.132808
17	H	0.126605
18	H	0.127679

Molecular Orbitals


Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.14851
2	-	2	-	-14.31743
3	-	2	-	-10.22228
4	-	2	-	-10.22096
5	-	2	-	-10.20633
6	-	2	-	-10.17056
7	-	2	-	-10.16887
8	-	2	-	-10.16837
9	-	2	-	-10.16715
10	-	2	-	-1.06179
11	-	2	-	-0.9184
12	-	2	-	-0.84002
13	-	2	-	-0.75297
14	-	2	-	-0.74124
15	-	2	-	-0.68882
16	-	2	-	-0.62034
17	-	2	-	-0.59137
18	-	2	-	-0.53768
19	-	2	-	-0.51827
20	-	2	-	-0.5042
21	-	2	-	-0.46796
22	-	2	-	-0.46174
23	-	2	-	-0.4486
24	-	2	-	-0.42535
25	-	2	-	-0.41047
26	-	2	-	-0.39986
27	-	2	-	-0.38587
28	-	2	-	-0.36093
29	-	2	-	-0.34632
30	-	2	-	-0.32935
31	-	2	-	-0.28507
32	-	2	-	-0.25548
33	-	2	-	-0.19579
34	-	0	-	-0.0145
35	-	0	-	-0.00206
36	-	0	-	0.00664
37	-	0	-	0.01381
38	-	0	-	0.02123
39	-	0	-	0.02978
40	-	0	-	0.03512
41	-	0	-	0.04849
42	-	0	-	0.04962
43	-	0	-	0.06479
44	-	0	-	0.07444
45	-	0	-	0.07805
46	-	0	-	0.08542
47	-	0	-	0.08852
48	-	0	-	0.10476
49	-	0	-	0.10545
50	-	0	-	0.11638
51	-	0	-	0.12569
52	-	0	-	0.13569
53	-	0	-	0.13818
54	-	0	-	0.14216
55	-	0	-	0.147
56	-	0	-	0.1547
57	-	0	-	0.15785
58	-	0	-	0.16239
59	-	0	-	0.16926
60	-	0	-	0.17253
61	-	0	-	0.18619
62	-	0	-	0.19117
63	-	0	-	0.19486
64	-	0	-	0.20269
65	-	0	-	0.20769
66	-	0	-	0.21022
67	-	0	-	0.21154
68	-	0	-	0.21695
69	-	0	-	0.22403
70	-	0	-	0.226
71	-	0	-	0.22876
72	-	0	-	0.23813
73	-	0	-	0.24481
74	-	0	-	0.24979
75	-	0	-	0.26011
76	-	0	-	0.27393
77	-	0	-	0.27975
78	-	0	-	0.28752
79	-	0	-	0.29069
80	-	0	-	0.29358
81	-	0	-	0.29501
82	-	0	-	0.33505
83	-	0	-	0.33765
84	-	0	-	0.34575
85	-	0	-	0.35727
86	-	0	-	0.37161
87	-	0	-	0.38301
88	-	0	-	0.40189
89	-	0	-	0.4265
90	-	0	-	0.46945
91	-	0	-	0.48199
92	-	0	-	0.50431
93	-	0	-	0.50715
94	-	0	-	0.51945
95	-	0	-	0.52823
96	-	0	-	0.53095
97	-	0	-	0.53535
98	-	0	-	0.53654
99	-	0	-	0.55273
100	-	0	-	0.56177
101	-	0	-	0.57309
102	-	0	-	0.58708
103	-	0	-	0.59128
104	-	0	-	0.60111
105	-	0	-	0.60462
106	-	0	-	0.62166
107	-	0	-	0.63749
108	-	0	-	0.64303
109	-	0	-	0.6546
110	-	0	-	0.65639
111	-	0	-	0.67096
112	-	0	-	0.681
113	-	0	-	0.68986
114	-	0	-	0.70309
115	-	0	-	0.70645
116	-	0	-	0.72593
117	-	0	-	0.7325
118	-	0	-	0.75251
119	-	0	-	0.76003
120	-	0	-	0.7628
121	-	0	-	0.7764
122	-	0	-	0.79272
123	-	0	-	0.80897
124	-	0	-	0.82524
125	-	0	-	0.82715
126	-	0	-	0.8299
127	-	0	-	0.83405
128	-	0	-	0.84459
129	-	0	-	0.85209
130	-	0	-	0.85807
131	-	0	-	0.87046
132	-	0	-	0.88052
133	-	0	-	0.88606
134	-	0	-	0.90143
135	-	0	-	0.92168
136	-	0	-	0.98128
137	-	0	-	0.99815
138	-	0	-	1.00991
139	-	0	-	1.04463
140	-	0	-	1.05907
141	-	0	-	1.09225
142	-	0	-	1.12806
143	-	0	-	1.14929
144	-	0	-	1.15393
145	-	0	-	1.16985
146	-	0	-	1.17586
147	-	0	-	1.18453
148	-	0	-	1.21995
149	-	0	-	1.23105
150	-	0	-	1.2497
151	-	0	-	1.27699
152	-	0	-	1.29548
153	-	0	-	1.31055
154	-	0	-	1.32501
155	-	0	-	1.34683
156	-	0	-	1.35568
157	-	0	-	1.36936
158	-	0	-	1.37566
159	-	0	-	1.39516
160	-	0	-	1.42592
161	-	0	-	1.43736
162	-	0	-	1.44295
163	-	0	-	1.46638
164	-	0	-	1.49347
165	-	0	-	1.52496
166	-	0	-	1.55192
167	-	0	-	1.56035
168	-	0	-	1.58654
169	-	0	-	1.62158
170	-	0	-	1.64599
171	-	0	-	1.65925
172	-	0	-	1.6907
173	-	0	-	1.70105
174	-	0	-	1.74114
175	-	0	-	1.75573
176	-	0	-	1.78709
177	-	0	-	1.80412
178	-	0	-	1.83704
179	-	0	-	1.86728
180	-	0	-	1.88588
181	-	0	-	1.90258
182	-	0	-	1.92752
183	-	0	-	1.94623
184	-	0	-	1.99006
185	-	0	-	2.01742
186	-	0	-	2.03965
187	-	0	-	2.14272
188	-	0	-	2.16361
189	-	0	-	2.17355
190	-	0	-	2.20771
191	-	0	-	2.22906
192	-	0	-	2.25117
193	-	0	-	2.2815
194	-	0	-	2.31582
195	-	0	-	2.33045
196	-	0	-	2.3719
197	-	0	-	2.39729
198	-	0	-	2.39918
199	-	0	-	2.49648
200	-	0	-	2.50009
201	-	0	-	2.54858
202	-	0	-	2.60206
203	-	0	-	2.60511
204	-	0	-	2.63108
205	-	0	-	2.64492
206	-	0	-	2.65011
207	-	0	-	2.66889
208	-	0	-	2.72681
209	-	0	-	2.75304
210	-	0	-	2.77068
211	-	0	-	2.78016
212	-	0	-	2.79758
213	-	0	-	2.81837
214	-	0	-	2.82957
215	-	0	-	2.85561
216	-	0	-	2.87268
217	-	0	-	2.90619
218	-	0	-	2.94177
219	-	0	-	2.97469
220	-	0	-	3.03281
221	-	0	-	3.05708
222	-	0	-	3.10117
223	-	0	-	3.1051
224	-	0	-	3.11736
225	-	0	-	3.12638
226	-	0	-	3.15634
227	-	0	-	3.19303
228	-	0	-	3.20537
229	-	0	-	3.27907
230	-	0	-	3.28241
231	-	0	-	3.30483
232	-	0	-	3.31877
233	-	0	-	3.32432
234	-	0	-	3.34514
235	-	0	-	3.35401
236	-	0	-	3.37911
237	-	0	-	3.41793
238	-	0	-	3.4235
239	-	0	-	3.43483
240	-	0	-	3.46735
241	-	0	-	3.48232
242	-	0	-	3.5019
243	-	0	-	3.53414
244	-	0	-	3.58089
245	-	0	-	3.59174
246	-	0	-	3.60778
247	-	0	-	3.61134
248	-	0	-	3.6223
249	-	0	-	3.63746
250	-	0	-	3.67164
251	-	0	-	3.68144
252	-	0	-	3.75668
253	-	0	-	3.78344
254	-	0	-	3.7855
255	-	0	-	3.82753
256	-	0	-	3.82889
257	-	0	-	3.88708
258	-	0	-	3.92922
259	-	0	-	3.95535
260	-	0	-	3.96412
261	-	0	-	3.96865
262	-	0	-	4.00203
263	-	0	-	4.04878
264	-	0	-	4.06838
265	-	0	-	4.13647
266	-	0	-	4.1708
267	-	0	-	4.24979
268	-	0	-	4.33865
269	-	0	-	4.54176
270	-	0	-	4.55979
271	-	0	-	4.75806
272	-	0	-	4.82495
273	-	0	-	4.86097
274	-	0	-	5.00438
275	-	0	-	5.02789
276	-	0	-	5.04492
277	-	0	-	5.10254
278	-	0	-	5.10978
279	-	0	-	5.2758
280	-	0	-	5.36138
281	-	0	-	5.36857
282	-	0	-	5.51366
283	-	0	-	5.90093
284	-	0	-	6.99247
285	-	0	-	7.04523
286	-	0	-	7.09046
287	-	0	-	7.45355
288	-	0	-	7.5236
289	-	0	-	23.67821
290	-	0	-	23.99813
291	-	0	-	24.01706
292	-	0	-	24.03356
293	-	0	-	24.11584
294	-	0	-	24.14448
295	-	0	-	24.16839
296	-	0	-	35.71499
297	-	0	-	50.0571
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.20018
2	O	-0.55371
3	C	0.29072
4	C	-0.26911
5	C	-0.23347
6	C	0.13706
7	C	-0.22939
8	C	-0.21980
9	H	0.21600
10	H	0.20113
11	N	-0.80304
12	H	0.36793
13	H	0.36807
14	H	0.19943
15	H	0.20928
16	H	0.18764
17	H	0.16540
18	H	0.16603

Natural Atomic Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999259238	-	-10.097058907
2	C1 Val(2S)	1.077280050	-	-0.268661699
3	C1 Ryd(4S)	0.001968402	-	0.906546323
4	C1 Ryd(3S)	0.000039699	-	0.886855174
5	C1 Ryd(5S)	0.000003512	-	23.305476081
6	C1 Val(2p)	0.992308697	-	-0.097805738
7	C1 Ryd(3p)	0.002028653	-	0.847542716
8	C1 Ryd(4p)	0.000276007	-	0.904880592
9	C1 Ryd(5p)	0.000044988	-	2.255318090
10	C1 Val(2p)	0.936167232	-	-0.085884166
11	C1 Ryd(3p)	0.003429355	-	0.662409080
12	C1 Ryd(4p)	0.000216265	-	0.935030939
13	C1 Ryd(5p)	0.000038636	-	2.326738953
14	C1 Val(2p)	1.180786912	-	-0.108687685
15	C1 Ryd(3p)	0.000345436	-	0.642965425
16	C1 Ryd(4p)	0.000563912	-	0.840866076
17	C1 Ryd(5p)	0.000045045	-	2.303846586
18	C1 Ryd(4d)	0.001056052	-	2.899773580
19	C1 Ryd(3d)	0.000148223	-	2.662290962
20	C1 Ryd(3d)	0.000596531	-	2.412803165
21	C1 Ryd(4d)	0.000246174	-	2.421314426
22	C1 Ryd(4d)	0.001333460	-	2.650383812
23	C1 Ryd(3d)	0.000049702	-	2.373010954
24	C1 Ryd(3d)	0.001060472	-	2.548166014
25	C1 Ryd(4d)	0.000092141	-	2.584305807
26	C1 Ryd(3d)	0.000636430	-	2.694761140
27	C1 Ryd(4d)	0.000156659	-	2.700067741
28	O2 Cor(1S)	1.999714026	-	-18.947111118
29	O2 Val(2S)	1.590420584	-	-0.858655699
30	O2 Ryd(3S)	0.002927779	-	1.291085924
31	O2 Ryd(4S)	0.000038249	-	1.494614912
32	O2 Ryd(5S)	0.000000422	-	49.316141640
33	O2 Val(2p)	1.399711827	-	-0.302687640
34	O2 Ryd(4p)	0.002036537	-	0.982674446
35	O2 Ryd(3p)	0.000934614	-	0.884994510
36	O2 Ryd(5p)	0.000047041	-	5.064204005
37	O2 Val(2p)	1.683902478	-	-0.319630047
38	O2 Ryd(3p)	0.003663104	-	0.867556276
39	O2 Ryd(4p)	0.000571569	-	0.936598948
40	O2 Ryd(5p)	0.000063016	-	5.170645686
41	O2 Val(2p)	1.854216733	-	-0.305709913
42	O2 Ryd(3p)	0.003230394	-	0.589990604
43	O2 Ryd(4p)	0.000349883	-	0.726739184
44	O2 Ryd(5p)	0.000002479	-	4.958302415
45	O2 Ryd(3d)	0.003440767	-	2.123916411
46	O2 Ryd(4d)	0.000065608	-	7.136616830
47	O2 Ryd(3d)	0.000351296	-	1.752653102
48	O2 Ryd(4d)	0.000072255	-	6.918680382
49	O2 Ryd(3d)	0.002513608	-	1.579687897
50	O2 Ryd(4d)	0.000039123	-	6.827465827
51	O2 Ryd(3d)	0.003069172	-	1.990233447
52	O2 Ryd(4d)	0.000100475	-	7.061943815
53	O2 Ryd(3d)	0.002218973	-	1.816393156
54	O2 Ryd(4d)	0.000006789	-	6.922873824
55	C3 Cor(1S)	1.998742107	-	-10.088084967
56	C3 Val(2S)	0.820677381	-	-0.118348110
57	C3 Ryd(3S)	0.000716318	-	1.268436995
58	C3 Ryd(4S)	0.000095807	-	2.327248627
59	C3 Ryd(5S)	0.000023178	-	19.396016995
60	C3 Val(2p)	0.768322628	-	-0.022002941
61	C3 Ryd(4p)	0.007181135	-	1.210133120
62	C3 Ryd(3p)	0.000168071	-	0.801188795
63	C3 Ryd(5p)	0.000095737	-	3.315217923
64	C3 Val(2p)	1.082115388	-	-0.051797336
65	C3 Ryd(4p)	0.005659946	-	1.304194247
66	C3 Ryd(3p)	0.000212525	-	0.561742193
67	C3 Ryd(5p)	0.000185458	-	3.017546316
68	C3 Val(2p)	1.017455988	-	-0.108362644
69	C3 Ryd(4p)	0.000893594	-	0.624757653
70	C3 Ryd(3p)	0.000243020	-	0.442106071
71	C3 Ryd(5p)	0.000058252	-	2.730229348
72	C3 Ryd(3d)	0.000839677	-	2.729903983
73	C3 Ryd(4d)	0.000585904	-	3.639257038
74	C3 Ryd(3d)	0.001232622	-	2.098364183
75	C3 Ryd(4d)	0.000078190	-	2.507510388
76	C3 Ryd(3d)	0.000341201	-	2.032807488
77	C3 Ryd(4d)	0.000113893	-	2.541025960
78	C3 Ryd(3d)	0.001022221	-	2.663898250
79	C3 Ryd(4d)	0.000709312	-	3.422634294
80	C3 Ryd(3d)	0.000956826	-	2.452543821
81	C3 Ryd(4d)	0.000553244	-	2.840874342
82	C4 Cor(1S)	1.999054966	-	-10.023174927
83	C4 Val(2S)	0.942750622	-	-0.157970451
84	C4 Ryd(3S)	0.001181340	-	1.345671733
85	C4 Ryd(4S)	0.000093192	-	1.475854196
86	C4 Ryd(5S)	0.000016880	-	20.829082782
87	C4 Val(2p)	1.110875868	-	-0.053972450
88	C4 Ryd(4p)	0.003177335	-	1.145743109
89	C4 Ryd(3p)	0.000481810	-	0.663475558
90	C4 Ryd(5p)	0.000124310	-	3.383669362
91	C4 Val(2p)	1.136306060	-	-0.051944746
92	C4 Ryd(4p)	0.004641740	-	1.110843202
93	C4 Ryd(3p)	0.000378188	-	0.680214422
94	C4 Ryd(5p)	0.000118560	-	3.371864548
95	C4 Val(2p)	1.062293113	-	-0.109782588
96	C4 Ryd(4p)	0.001613205	-	0.515665668
97	C4 Ryd(3p)	0.000645566	-	0.370548692
98	C4 Ryd(5p)	0.000028802	-	2.788782282
99	C4 Ryd(3d)	0.000874408	-	2.171398409
100	C4 Ryd(4d)	0.000804971	-	3.669536473
101	C4 Ryd(3d)	0.000366778	-	1.350279811
102	C4 Ryd(4d)	0.000140257	-	3.104417315
103	C4 Ryd(3d)	0.000482542	-	1.330321520
104	C4 Ryd(4d)	0.000037958	-	3.080957349
105	C4 Ryd(3d)	0.000778872	-	2.195247403
106	C4 Ryd(4d)	0.000298442	-	3.651971771
107	C4 Ryd(3d)	0.001506275	-	1.871107195
108	C4 Ryd(4d)	0.000040767	-	3.389522044
109	C5 Cor(1S)	1.999057216	-	-10.020678044
110	C5 Val(2S)	0.933098060	-	-0.151748092
111	C5 Ryd(3S)	0.001752371	-	1.092306730
112	C5 Ryd(4S)	0.000084210	-	1.718721770
113	C5 Ryd(5S)	0.000013235	-	20.799818838
114	C5 Val(2p)	1.075751754	-	-0.046610879
115	C5 Ryd(4p)	0.004456145	-	0.965497283
116	C5 Ryd(3p)	0.000327345	-	0.754498057
117	C5 Ryd(5p)	0.000135298	-	3.298240595
118	C5 Val(2p)	1.147486273	-	-0.052103529
119	C5 Ryd(4p)	0.005193725	-	1.145181847
120	C5 Ryd(3p)	0.000271184	-	0.551309529
121	C5 Ryd(5p)	0.000092436	-	3.315399304
122	C5 Val(2p)	1.058578746	-	-0.106340336
123	C5 Ryd(4p)	0.001382616	-	0.516309432
124	C5 Ryd(3p)	0.000445820	-	0.387134187
125	C5 Ryd(5p)	0.000040037	-	2.748328523
126	C5 Ryd(3d)	0.000862080	-	2.064429978
127	C5 Ryd(4d)	0.000624222	-	3.661802482
128	C5 Ryd(3d)	0.000246571	-	1.325911991
129	C5 Ryd(4d)	0.000209503	-	3.167271109
130	C5 Ryd(3d)	0.000461994	-	1.245638726
131	C5 Ryd(4d)	0.000057866	-	3.097302450
132	C5 Ryd(3d)	0.000715769	-	2.145943131
133	C5 Ryd(4d)	0.000515133	-	3.697100259
134	C5 Ryd(3d)	0.001569419	-	1.821479380
135	C5 Ryd(4d)	0.000039582	-	3.425174519
136	C6 Cor(1S)	1.998963325	-	-10.064716730
137	C6 Val(2S)	0.839800816	-	-0.120921505
138	C6 Ryd(3S)	0.000937067	-	1.322955452
139	C6 Ryd(4S)	0.000127054	-	2.799648666
140	C6 Ryd(5S)	0.000014488	-	19.084766618
141	C6 Val(2p)	0.909146202	-	-0.038890084
142	C6 Ryd(4p)	0.006212243	-	1.098223860
143	C6 Ryd(3p)	0.000262676	-	0.689359973
144	C6 Ryd(5p)	0.000149924	-	3.276943634
145	C6 Val(2p)	1.095669997	-	-0.056380520
146	C6 Ryd(4p)	0.004021027	-	1.176013274
147	C6 Ryd(3p)	0.000530406	-	0.433385223
148	C6 Ryd(5p)	0.000145912	-	3.241706177
149	C6 Val(2p)	0.999364932	-	-0.101524282
150	C6 Ryd(4p)	0.001248618	-	0.606542095
151	C6 Ryd(3p)	0.000454784	-	0.387292921
152	C6 Ryd(5p)	0.000063164	-	2.678508386
153	C6 Ryd(3d)	0.000557230	-	2.588006694
154	C6 Ryd(4d)	0.000823267	-	3.354578854
155	C6 Ryd(3d)	0.000864605	-	2.139107314
156	C6 Ryd(4d)	0.000196839	-	2.475044902
157	C6 Ryd(3d)	0.000299825	-	2.114810243
158	C6 Ryd(4d)	0.000090623	-	2.508087844
159	C6 Ryd(3d)	0.000641193	-	2.511149857
160	C6 Ryd(4d)	0.000997460	-	3.278520588
161	C6 Ryd(3d)	0.000897100	-	2.446208958
162	C6 Ryd(4d)	0.000454652	-	2.759994958
163	C7 Cor(1S)	1.999052558	-	-10.020974780
164	C7 Val(2S)	0.936412469	-	-0.152703912
165	C7 Ryd(3S)	0.001327563	-	1.199254627
166	C7 Ryd(4S)	0.000070494	-	2.781438483
167	C7 Ryd(5S)	0.000014467	-	19.658461591
168	C7 Val(2p)	1.107380636	-	-0.050216644
169	C7 Ryd(4p)	0.004843309	-	1.070248828
170	C7 Ryd(3p)	0.000296411	-	0.608605560
171	C7 Ryd(5p)	0.000128750	-	3.397897426
172	C7 Val(2p)	1.118432491	-	-0.048597735
173	C7 Ryd(4p)	0.004461175	-	1.080517687
174	C7 Ryd(3p)	0.000345556	-	0.546208003
175	C7 Ryd(5p)	0.000105511	-	3.354599882
176	C7 Val(2p)	1.049473689	-	-0.106266894
177	C7 Ryd(4p)	0.001174982	-	0.530952102
178	C7 Ryd(3p)	0.000497659	-	0.343705075
179	C7 Ryd(5p)	0.000023537	-	2.773140339
180	C7 Ryd(3d)	0.000772201	-	2.118740493
181	C7 Ryd(4d)	0.000900823	-	3.689035772
182	C7 Ryd(3d)	0.000386323	-	1.312036632
183	C7 Ryd(4d)	0.000156274	-	3.131956624
184	C7 Ryd(3d)	0.000410523	-	1.291571216
185	C7 Ryd(4d)	0.000059449	-	3.113108077
186	C7 Ryd(3d)	0.000846887	-	2.069713228
187	C7 Ryd(4d)	0.000255149	-	3.643720591
188	C7 Ryd(3d)	0.001514652	-	1.821494660
189	C7 Ryd(4d)	0.000041646	-	3.410625879
190	C8 Cor(1S)	1.999063213	-	-10.019132989
191	C8 Val(2S)	0.944466875	-	-0.154945713
192	C8 Ryd(4S)	0.001411869	-	1.347657857
193	C8 Ryd(3S)	0.000085921	-	1.336642394
194	C8 Ryd(5S)	0.000010414	-	20.906282007
195	C8 Val(2p)	1.080668439	-	-0.044100865
196	C8 Ryd(4p)	0.005081475	-	1.071238256
197	C8 Ryd(3p)	0.000351848	-	0.700838216
198	C8 Ryd(5p)	0.000138980	-	3.216262686
199	C8 Val(2p)	1.154177351	-	-0.051854617
200	C8 Ryd(4p)	0.005655068	-	1.188648488
201	C8 Ryd(3p)	0.000207290	-	0.617946499
202	C8 Ryd(5p)	0.000103456	-	3.281680118
203	C8 Val(2p)	1.021448510	-	-0.102449136
204	C8 Ryd(4p)	0.001061129	-	0.551757636
205	C8 Ryd(3p)	0.000478356	-	0.384621367
206	C8 Ryd(5p)	0.000022268	-	2.723501863
207	C8 Ryd(3d)	0.000986887	-	2.149205154
208	C8 Ryd(4d)	0.000584363	-	3.690645739
209	C8 Ryd(3d)	0.000294302	-	1.322114874
210	C8 Ryd(4d)	0.000177673	-	3.169001116
211	C8 Ryd(3d)	0.000527626	-	1.243268693
212	C8 Ryd(4d)	0.000038733	-	3.105095649
213	C8 Ryd(3d)	0.000599103	-	2.127289364
214	C8 Ryd(4d)	0.000505970	-	3.692054358
215	C8 Ryd(3d)	0.001602800	-	1.828772893
216	C8 Ryd(4d)	0.000054950	-	3.423687077
217	H9 Val(1S)	0.782277922	-	0.054991502
218	H9 Ryd(2S)	0.000896786	-	1.439205694
219	H9 Ryd(3S)	0.000151036	-	1.636336671
220	H9 Ryd(2p)	0.000104980	-	2.681786963
221	H9 Ryd(2p)	0.000353516	-	2.867954236
222	H9 Ryd(2p)	0.000212992	-	1.965268970
223	H10 Val(1S)	0.797224642	-	0.042505621
224	H10 Ryd(2S)	0.000788898	-	1.187680912
225	H10 Ryd(3S)	0.000141436	-	1.855411928
226	H10 Ryd(2p)	0.000185763	-	2.715733436
227	H10 Ryd(2p)	0.000302887	-	2.792620263
228	H10 Ryd(2p)	0.000230928	-	1.950792607
229	N11 Cor(1S)	1.999435912	-	-14.143733693
230	N11 Val(2S)	1.353949674	-	-0.560501474
231	N11 Ryd(3S)	0.000262094	-	1.083894929
232	N11 Ryd(4S)	0.000098075	-	1.502844856
233	N11 Ryd(5S)	0.000001014	-	35.148567185
234	N11 Val(2p)	1.300190367	-	-0.211336230
235	N11 Ryd(3p)	0.002518530	-	0.531907563
236	N11 Ryd(4p)	0.000423419	-	0.668095425
237	N11 Ryd(5p)	0.000052634	-	4.464348451
238	N11 Val(2p)	1.357696548	-	-0.200281091
239	N11 Ryd(3p)	0.003058790	-	0.666462155
240	N11 Ryd(4p)	0.000062525	-	0.770432942
241	N11 Ryd(5p)	0.000032568	-	4.550919860
242	N11 Val(2p)	1.766335550	-	-0.238894872
243	N11 Ryd(3p)	0.006428994	-	0.425285144
244	N11 Ryd(4p)	0.000082244	-	0.670907454
245	N11 Ryd(5p)	0.000014110	-	3.918384491
246	N11 Ryd(3d)	0.000499774	-	1.593784636
247	N11 Ryd(4d)	0.000182214	-	5.057436238
248	N11 Ryd(3d)	0.001916210	-	1.364395356
249	N11 Ryd(4d)	0.000032135	-	4.892448124
250	N11 Ryd(3d)	0.003976457	-	1.446534463
251	N11 Ryd(4d)	0.000013492	-	4.954245261
252	N11 Ryd(3d)	0.002236049	-	1.663247973
253	N11 Ryd(4d)	0.000044701	-	5.044185913
254	N11 Ryd(3d)	0.003433197	-	1.373641071
255	N11 Ryd(4d)	0.000062163	-	4.859091270
256	H12 Val(1S)	0.630257083	-	0.080197619
257	H12 Ryd(2S)	0.000706470	-	0.969483566
258	H12 Ryd(3S)	0.000220300	-	2.000889889
259	H12 Ryd(2p)	0.000190590	-	2.195095013
260	H12 Ryd(2p)	0.000218103	-	2.677401163
261	H12 Ryd(2p)	0.000478443	-	2.077805630
262	H13 Val(1S)	0.630088884	-	0.080141589
263	H13 Ryd(2S)	0.000726713	-	0.956648648
264	H13 Ryd(3S)	0.000219608	-	2.013911289
265	H13 Ryd(2p)	0.000211220	-	2.301323496
266	H13 Ryd(2p)	0.000198050	-	2.553522648
267	H13 Ryd(2p)	0.000480547	-	2.094358859
268	H14 Val(1S)	0.798811793	-	0.040551327
269	H14 Ryd(2S)	0.000891801	-	1.166959549
270	H14 Ryd(3S)	0.000141946	-	1.884094701
271	H14 Ryd(2p)	0.000093481	-	2.648157772
272	H14 Ryd(2p)	0.000395227	-	2.860786693
273	H14 Ryd(2p)	0.000239237	-	1.949581082
274	H15 Val(1S)	0.788992035	-	0.047735440
275	H15 Ryd(2S)	0.000858674	-	1.164078911
276	H15 Ryd(3S)	0.000149723	-	1.863395854
277	H15 Ryd(2p)	0.000164682	-	2.733875052
278	H15 Ryd(2p)	0.000301271	-	2.838585653
279	H15 Ryd(2p)	0.000249117	-	1.962403480
280	H16 Val(1S)	0.811141356	-	0.017504888
281	H16 Ryd(2S)	0.000372916	-	0.492347249
282	H16 Ryd(3S)	0.000123605	-	2.249111137
283	H16 Ryd(2p)	0.000387943	-	2.719742972
284	H16 Ryd(2p)	0.000200413	-	1.990480885
285	H16 Ryd(2p)	0.000128877	-	1.817676405
286	H17 Val(1S)	0.831958662	-	0.002349972
287	H17 Ryd(2S)	0.001729179	-	0.542231633
288	H17 Ryd(3S)	0.000136502	-	2.293509594
289	H17 Ryd(2p)	0.000164750	-	1.900886745
290	H17 Ryd(2p)	0.000194216	-	2.214800475
291	H17 Ryd(2p)	0.000417696	-	2.462507837
292	H18 Val(1S)	0.831343437	-	0.002790596
293	H18 Ryd(2S)	0.001719294	-	0.544129210
294	H18 Ryd(3S)	0.000136721	-	2.290830545
295	H18 Ryd(2p)	0.000163618	-	1.901244203
296	H18 Ryd(2p)	0.000190734	-	2.205953286
297	H18 Ryd(2p)	0.000420633	-	2.472140502

Natural Hybrid Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(O2) 1s(22.20%)p3.50(77.66%)d0.01(0.14%)	0.638113003	-	-0.065956642
2	BD(1)O2(C1) 2s(28.58%)p2.49(71.19%)d0.01(0.23%)	1.363671671	-	-0.460591086
3	BD(1)C1(H16) 1s(25.51%)p2.92(74.43%)d0.00(0.06%)	1.189146640	-	-0.151013252
4	BD(1)H16(C1) 16s(99.95%)p0.00(0.05%)	0.811595792	-	0.019020255
5	BD(1)C1(H17) 1s(26.21%)p2.81(73.73%)d0.00(0.06%)	1.182941063	-	-0.160089945
6	BD(1)H17(C1) 17s(99.95%)p0.00(0.05%)	0.832377736	-	0.005149363
7	BD(1)C1(H18) 1s(26.22%)p2.81(73.72%)d0.00(0.06%)	1.183479989	-	-0.160142398
8	BD(1)H18(C1) 18s(99.95%)p0.00(0.05%)	0.831762727	-	0.005593048
9	BD(1)O2(C3) 2s(33.26%)p2.00(66.54%)d0.01(0.20%)	1.358900112	-	-0.476976999
10	BD(1)C3(O2) 3s(24.58%)p3.06(75.31%)d0.00(0.12%)	0.663123903	-	-0.045298418
11	BD(1)C3(C4) 3s(38.35%)p1.61(61.59%)d0.00(0.06%)	1.005443715	-	-0.067256751
12	BD(1)C4(C3) 4s(34.90%)p1.86(64.97%)d0.00(0.13%)	1.000525918	-	-0.061537694
13	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.017971091	-	-0.108919601
14	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.063481263	-	-0.110761254
15	BD(1)C3(C8) 3s(36.80%)p1.72(63.14%)d0.00(0.06%)	1.007189408	-	-0.063488333
16	BD(1)C8(C3) 8s(34.76%)p1.87(65.11%)d0.00(0.13%)	0.987443745	-	-0.055803306
17	BD(1)C4(C5) 4s(36.27%)p1.75(63.62%)d0.00(0.11%)	0.995505947	-	-0.055846254
18	BD(1)C5(C4) 5s(36.27%)p1.75(63.62%)d0.00(0.12%)	0.989240395	-	-0.055009653
19	BD(1)C4(H15) 4s(28.69%)p2.48(71.26%)d0.00(0.05%)	1.200055109	-	-0.127655493
20	BD(1)H15(C4) 15s(99.96%)p0.00(0.04%)	0.789349132	-	0.050406646
21	BD(1)C5(C6) 5s(35.54%)p1.81(64.33%)d0.00(0.13%)	0.981215383	-	-0.050066771
22	BD(1)C6(C5) 6s(36.12%)p1.77(63.82%)d0.00(0.06%)	1.014757903	-	-0.065634088
23	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.03%)	1.059698773	-	-0.107380915
24	BD(2)C6(C5) 6s(0.01%)p99.99(99.95%)d3.46(0.03%)	1.000704596	-	-0.102784256
25	BD(1)C5(H14) 5s(28.07%)p2.56(71.89%)d0.00(0.04%)	1.192699574	-	-0.126855534
26	BD(1)H14(C5) 14s(99.95%)p0.00(0.05%)	0.799200915	-	0.043018480
27	BD(1)C6(C7) 6s(35.60%)p1.81(64.34%)d0.00(0.06%)	1.014837404	-	-0.068533668
28	BD(1)C7(C6) 7s(35.20%)p1.84(64.67%)d0.00(0.13%)	0.981048575	-	-0.052581390
29	BD(1)C6(N11) 6s(28.02%)p2.57(71.89%)d0.00(0.08%)	0.818789670	-	-0.069359141
30	BD(1)N11(C6) 11s(36.69%)p1.72(63.10%)d0.01(0.21%)	1.192224975	-	-0.296585532
31	BD(1)C7(C8) 7s(36.45%)p1.74(63.43%)d0.00(0.12%)	0.993367240	-	-0.053065291
32	BD(1)C8(C7) 8s(36.55%)p1.73(63.35%)d0.00(0.10%)	0.992403330	-	-0.050793843
33	BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.050630897	-	-0.107292075
34	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.022541600	-	-0.103336463
35	BD(1)C7(H10) 7s(28.20%)p2.54(71.76%)d0.00(0.04%)	1.194305591	-	-0.126911806
36	BD(1)H10(C7) 10s(99.95%)p0.00(0.05%)	0.797606858	-	0.044973876
37	BD(1)C8(H9) 8s(28.56%)p2.50(71.39%)d0.00(0.04%)	1.206245896	-	-0.125822648
38	BD(1)H9(C8) 9s(99.96%)p0.00(0.04%)	0.782638635	-	0.057465412
39	BD(1)N11(H12) 11s(24.86%)p3.01(74.92%)d0.01(0.22%)	1.364171587	-	-0.301307071
40	BD(1)H12(N11) 12s(99.96%)p0.00(0.04%)	0.630484499	-	0.083894076
41	BD(1)N11(H13) 11s(24.81%)p3.02(74.96%)d0.01(0.22%)	1.364267792	-	-0.301103587
42	BD(1)H13(N11) 13s(99.96%)p0.00(0.04%)	0.630316655	-	0.083882617
43	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999254829	-	-10.097047092
44	CR(1)O2 s(100.00%)	1.999713886	-	-18.947620280
45	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998747536	-	-10.088291734
46	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999056392	-	-10.023552303
47	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999059527	-	-10.020937855
48	CR(1)C6 s(100.00%)	1.998965600	-	-10.064777015
49	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999054717	-	-10.021243252
50	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999065102	-	-10.019326377
51	CR(1)N11 s(100.00%)p0.00(0.00%)	1.999433204	-	-14.143882246
52	LP(1)O2 s(38.19%)p1.62(61.68%)d0.00(0.13%)	1.963925730	-	-0.540975370
53	LP(2)O2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	1.857040880	-	-0.307329784
54	LP(1)N11 s(13.45%)p6.43(86.40%)d0.01(0.15%)	1.876848579	-	-0.304206035
55	RY*(1)C1 s(20.51%)p2.49(51.03%)d1.39(28.47%)	0.002593401	-	1.167875442
56	RY*(2)C1 s(0.00%)p1.00(28.44%)d2.52(71.56%)	0.002045331	-	1.581765669
57	RY*(3)C1 s(2.93%)p31.05(90.90%)d2.11(6.17%)	0.001605094	-	0.852618093
58	RY*(4)C1 s(8.60%)p6.49(55.81%)d4.14(35.59%)	0.000411727	-	1.761265330
59	RY*(5)C1 s(0.00%)p1.00(91.87%)d0.09(8.13%)	0.000334813	-	0.633987803
60	RY*(6)C1 s(12.50%)p2.70(33.72%)d4.30(53.78%)	0.000142606	-	1.440763872
61	RY*(7)C1 s(3.81%)p16.78(63.88%)d8.49(32.32%)	0.000046995	-	2.883796428
62	RY*(8)C1 s(35.74%)p0.52(18.72%)d1.27(45.54%)	0.000002117	-	1.395971413
63	RY*(9)C1 s(0.85%)p99.99(91.51%)d9.01(7.64%)	0.000006752	-	1.633397593
64	RY*(10)C1 s(89.56%)p0.11(10.01%)d0.00(0.43%)	0.000010270	-	0.829354450
65	RY*(11)C1 s(0.00%)p1.00(39.56%)d1.53(60.43%)	0.000008158	-	1.480955331
66	RY*(12)C1 s(0.00%)p1.00(99.35%)d0.01(0.65%)	0.000001537	-	2.845173880
67	RY*(13)C1 s(23.11%)p2.05(47.47%)d1.27(29.42%)	0.000007348	-	1.515354526
68	RY*(14)C1 s(1.75%)p3.27(5.72%)d52.92(92.53%)	0.000003254	-	2.837598292
69	RY*(15)C1 s(0.20%)p99.99(96.97%)d14.26(2.83%)	0.000005367	-	2.095768495
70	RY*(16)C1 s(0.00%)p1.00(9.29%)d9.77(90.71%)	0.000008835	-	2.701657663
71	RY*(17)C1 s(0.00%)p1.00(31.49%)d2.18(68.51%)	0.000000280	-	1.998911742
72	RY*(18)C1 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000002060	-	2.400526339
73	RY*(19)C1 s(96.22%)p0.03(2.79%)d0.01(0.99%)	0.000000167	-	22.592191494
74	RY*(20)C1 s(0.60%)p33.32(19.92%)d99.99(79.49%)	0.000003725	-	2.665265484
75	RY*(21)C1 s(2.16%)p2.07(4.47%)d43.16(93.37%)	0.000000845	-	2.601000164
76	RY*(22)C1 s(1.34%)p5.60(7.49%)d68.22(91.18%)	0.000001679	-	2.826305263
77	RY*(1)O2 s(17.43%)p4.62(80.53%)d0.12(2.03%)	0.004290950	-	0.758035387
78	RY*(2)O2 s(0.01%)p1.00(97.89%)d0.02(2.10%)	0.003452190	-	0.826860610
79	RY*(3)O2 s(0.49%)p99.99(82.16%)d35.19(17.35%)	0.001064517	-	1.387444445
80	RY*(4)O2 s(7.34%)p11.56(84.80%)d1.07(7.86%)	0.000766828	-	0.867674617
81	RY*(5)O2 s(0.80%)p68.80(55.37%)d54.46(43.83%)	0.000283325	-	1.874066725
82	RY*(6)O2 s(3.68%)p10.94(40.23%)d15.26(56.10%)	0.000186062	-	2.565402107
83	RY*(7)O2 s(47.92%)p0.29(13.66%)d0.80(38.42%)	0.000155935	-	1.934506293
84	RY*(8)O2 s(0.01%)p1.00(12.56%)d6.96(87.43%)	0.000103971	-	2.960888484
85	RY*(9)O2 s(14.12%)p1.97(27.76%)d4.11(58.12%)	0.000040301	-	1.934683545
86	RY*(10)O2 s(7.07%)p10.96(77.48%)d2.19(15.45%)	0.000036539	-	4.046243088
87	RY*(11)O2 s(4.55%)p5.46(24.84%)d15.54(70.62%)	0.000043256	-	1.994639597
88	RY*(12)O2 s(3.37%)p11.70(39.45%)d16.95(57.17%)	0.000012137	-	3.647581099
89	RY*(13)O2 s(2.27%)p42.09(95.41%)d1.03(2.33%)	0.000002957	-	4.634327695
90	RY*(14)O2 s(4.56%)p1.25(5.71%)d19.67(89.73%)	0.000005060	-	6.476253518
91	RY*(15)O2 s(0.00%)p1.00(18.66%)d4.36(81.34%)	0.000000061	-	2.287228971
92	RY*(16)O2 s(0.00%)p1.00(29.35%)d2.41(70.65%)	0.000005354	-	3.112638164
93	RY*(17)O2 s(99.75%)p0.00(0.23%)d0.00(0.03%)	0.000000037	-	49.188426314
94	RY*(18)O2 s(0.00%)p1.00(0.68%)d99.99(99.32%)	0.000000059	-	6.561405501
95	RY*(19)O2 s(0.00%)p1.00(99.80%)d0.00(0.20%)	0.000000061	-	4.941087834
96	RY*(20)O2 s(3.35%)p1.85(6.21%)d26.98(90.44%)	0.000000957	-	5.765984208
97	RY*(21)O2 s(82.86%)p0.08(6.91%)d0.12(10.23%)	0.000005785	-	1.870958807
98	RY*(22)O2 s(0.39%)p2.70(1.05%)d99.99(98.56%)	0.000000182	-	6.777375332
99	RY*(1)C3 s(0.57%)p99.99(96.49%)d5.11(2.94%)	0.006605573	-	1.337279610
100	RY*(2)C3 s(0.22%)p99.99(94.05%)d25.57(5.73%)	0.004099469	-	1.537829307
101	RY*(3)C3 s(16.43%)p0.15(2.43%)d4.94(81.14%)	0.001599336	-	1.782929231
102	RY*(4)C3 s(0.03%)p99.99(14.11%)d99.99(85.86%)	0.001398326	-	1.946324677
103	RY*(5)C3 s(32.54%)p0.13(4.30%)d1.94(63.16%)	0.000730182	-	2.340944802
104	RY*(6)C3 s(0.53%)p63.22(33.55%)d99.99(65.92%)	0.000597436	-	3.138753658
105	RY*(7)C3 s(1.63%)p45.79(74.73%)d14.49(23.64%)	0.000513783	-	1.013573014
106	RY*(8)C3 s(0.20%)p46.81(9.29%)d99.99(90.51%)	0.000456594	-	2.803653522
107	RY*(9)C3 s(29.00%)p0.62(18.12%)d1.82(52.88%)	0.000328816	-	1.745312840
108	RY*(10)C3 s(12.52%)p1.46(18.23%)d5.53(69.26%)	0.000121107	-	2.754138778
109	RY*(11)C3 s(0.12%)p99.99(25.38%)d99.99(74.50%)	0.000087570	-	1.666803667
110	RY*(12)C3 s(24.03%)p2.83(67.95%)d0.33(8.02%)	0.000080695	-	5.248998739
111	RY*(13)C3 s(13.95%)p0.92(12.81%)d5.25(73.24%)	0.000088534	-	3.122327393
112	RY*(14)C3 s(12.10%)p5.65(68.38%)d1.61(19.51%)	0.000030177	-	1.195198499
113	RY*(15)C3 s(48.50%)p0.65(31.62%)d0.41(19.89%)	0.000035609	-	4.107468680
114	RY*(16)C3 s(1.55%)p53.37(82.74%)d10.13(15.71%)	0.000012933	-	2.361099399
115	RY*(17)C3 s(77.89%)p0.24(18.39%)d0.05(3.73%)	0.000001568	-	14.293461733
116	RY*(18)C3 s(0.01%)p1.00(4.79%)d19.86(95.20%)	0.000001446	-	1.501880249
117	RY*(19)C3 s(25.99%)p1.93(50.24%)d0.91(23.77%)	0.000011190	-	2.477119330
118	RY*(20)C3 s(0.07%)p99.99(70.52%)d99.99(29.41%)	0.000000083	-	1.285189852
119	RY*(21)C3 s(0.11%)p99.99(98.85%)d8.98(1.03%)	0.000000397	-	2.826309061
120	RY*(22)C3 s(2.26%)p1.34(3.02%)d41.88(94.72%)	0.000003147	-	3.425700826
121	RY*(1)C4 s(0.18%)p99.99(87.18%)d72.07(12.64%)	0.004822116	-	1.350371960
122	RY*(2)C4 s(2.87%)p33.54(96.26%)d0.30(0.87%)	0.001700181	-	1.621273098
123	RY*(3)C4 s(0.11%)p99.99(89.94%)d87.87(9.94%)	0.001244865	-	0.399775672
124	RY*(4)C4 s(33.42%)p0.44(14.82%)d1.55(51.77%)	0.000739564	-	1.845263157
125	RY*(5)C4 s(1.04%)p15.53(16.22%)d79.19(82.73%)	0.000615578	-	2.055831244
126	RY*(6)C4 s(17.01%)p3.14(53.37%)d1.74(29.62%)	0.000393323	-	1.613414880
127	RY*(7)C4 s(33.10%)p0.32(10.75%)d1.70(56.15%)	0.000252136	-	1.733486228
128	RY*(8)C4 s(2.93%)p5.91(17.32%)d27.21(79.75%)	0.000218538	-	0.884025097
129	RY*(9)C4 s(23.83%)p2.09(49.80%)d1.11(26.38%)	0.000185632	-	1.253306037
130	RY*(10)C4 s(36.38%)p0.73(26.41%)d1.02(37.21%)	0.000074284	-	3.273956484
131	RY*(11)C4 s(2.24%)p5.48(12.29%)d38.11(85.47%)	0.000068694	-	1.919836659
132	RY*(12)C4 s(0.45%)p82.33(36.97%)d99.99(62.58%)	0.000048079	-	1.461237130
133	RY*(13)C4 s(13.94%)p1.99(27.79%)d4.18(58.27%)	0.000035474	-	2.963788594
134	RY*(14)C4 s(19.72%)p2.90(57.14%)d1.17(23.14%)	0.000039602	-	4.537331283
135	RY*(15)C4 s(9.40%)p7.07(66.48%)d2.57(24.12%)	0.000018663	-	2.555747158
136	RY*(16)C4 s(0.15%)p99.99(23.16%)d99.99(76.69%)	0.000006501	-	2.426997212
137	RY*(17)C4 s(7.74%)p8.78(68.00%)d3.13(24.26%)	0.000006151	-	1.868605058
138	RY*(18)C4 s(0.01%)p99.99(9.91%)d99.99(90.08%)	0.000001651	-	2.956671425
139	RY*(19)C4 s(13.45%)p1.37(18.48%)d5.06(68.06%)	0.000011394	-	2.869347305
140	RY*(20)C4 s(81.79%)p0.20(16.43%)d0.02(1.77%)	0.000003091	-	17.543216161
141	RY*(21)C4 s(0.07%)p99.99(97.95%)d30.31(1.99%)	0.000001041	-	2.787679865
142	RY*(22)C4 s(0.30%)p11.67(3.52%)d99.99(96.18%)	0.000001641	-	3.557520977
143	RY*(1)C5 s(1.51%)p56.91(86.00%)d8.26(12.49%)	0.005652526	-	1.296752434
144	RY*(2)C5 s(0.21%)p99.99(98.37%)d6.59(1.42%)	0.002375802	-	1.199658077
145	RY*(3)C5 s(17.12%)p3.51(60.02%)d1.34(22.86%)	0.000983659	-	1.070906749
146	RY*(4)C5 s(39.44%)p0.86(33.81%)d0.68(26.75%)	0.000904789	-	1.267535085
147	RY*(5)C5 s(0.67%)p10.83(7.27%)d99.99(92.06%)	0.000473454	-	2.565552932
148	RY*(6)C5 s(23.44%)p1.04(24.33%)d2.23(52.23%)	0.000345666	-	1.501614052
149	RY*(7)C5 s(0.84%)p32.47(27.42%)d84.95(71.74%)	0.000303952	-	1.454551306
150	RY*(8)C5 s(27.93%)p0.46(12.93%)d2.12(59.14%)	0.000145601	-	1.834249304
151	RY*(9)C5 s(4.62%)p12.39(57.26%)d8.24(38.11%)	0.000123649	-	2.487975400
152	RY*(10)C5 s(39.17%)p0.79(30.82%)d0.77(30.01%)	0.000065269	-	2.761293170
153	RY*(11)C5 s(11.33%)p2.08(23.52%)d5.75(65.15%)	0.000065887	-	1.973645337
154	RY*(12)C5 s(15.16%)p2.96(44.86%)d2.64(39.98%)	0.000035724	-	3.229275115
155	RY*(13)C5 s(1.05%)p32.69(34.36%)d61.45(64.59%)	0.000035786	-	2.551789137
156	RY*(14)C5 s(9.64%)p5.63(54.27%)d3.74(36.08%)	0.000008956	-	2.909148996
157	RY*(15)C5 s(86.27%)p0.11(9.45%)d0.05(4.28%)	0.000003135	-	18.260864998
158	RY*(16)C5 s(2.27%)p32.99(74.87%)d10.07(22.86%)	0.000004641	-	0.648573331
159	RY*(17)C5 s(2.11%)p12.67(26.70%)d33.77(71.19%)	0.000002510	-	1.685471206
160	RY*(18)C5 s(1.76%)p37.72(66.22%)d18.25(32.03%)	0.000011425	-	2.257679173
161	RY*(19)C5 s(0.08%)p99.99(94.94%)d62.30(4.98%)	0.000003733	-	2.869145272
162	RY*(20)C5 s(14.31%)p1.96(28.02%)d4.03(57.67%)	0.000005687	-	2.548926869
163	RY*(21)C5 s(0.46%)p9.10(4.23%)d99.99(95.31%)	0.000000700	-	3.051491659
164	RY*(22)C5 s(0.73%)p0.70(0.51%)d99.99(98.76%)	0.000002403	-	3.501470367
165	RY*(1)C6 s(1.15%)p75.27(86.92%)d10.33(11.93%)	0.004901520	-	1.267835630
166	RY*(2)C6 s(0.02%)p99.99(94.28%)d99.99(5.69%)	0.004226078	-	1.313164717
167	RY*(3)C6 s(13.55%)p3.31(44.79%)d3.08(41.66%)	0.001677819	-	1.328286529
168	RY*(4)C6 s(4.08%)p2.64(10.80%)d20.84(85.12%)	0.001085939	-	2.333806135
169	RY*(5)C6 s(0.01%)p1.00(44.84%)d1.23(55.15%)	0.000991654	-	2.693179045
170	RY*(6)C6 s(30.95%)p0.16(4.95%)d2.07(64.09%)	0.000636110	-	1.990811615
171	RY*(7)C6 s(0.35%)p8.87(3.12%)d99.99(96.53%)	0.000429755	-	3.032051791
172	RY*(8)C6 s(20.91%)p2.43(50.87%)d1.35(28.22%)	0.000429526	-	0.997392856
173	RY*(9)C6 s(42.62%)p0.22(9.51%)d1.12(47.86%)	0.000127840	-	2.171531075
174	RY*(10)C6 s(3.09%)p5.40(16.67%)d25.97(80.24%)	0.000134723	-	2.160392755
175	RY*(11)C6 s(36.84%)p0.29(10.77%)d1.42(52.39%)	0.000092281	-	5.488686737
176	RY*(12)C6 s(3.51%)p24.57(86.25%)d2.92(10.23%)	0.000044616	-	2.644619381
177	RY*(13)C6 s(24.84%)p0.63(15.72%)d2.39(59.44%)	0.000041820	-	3.585279835
178	RY*(14)C6 s(1.33%)p59.17(78.89%)d14.84(19.78%)	0.000030568	-	2.873483042
179	RY*(15)C6 s(6.29%)p6.70(42.17%)d8.19(51.54%)	0.000003010	-	3.728531286
180	RY*(16)C6 s(2.71%)p7.80(21.13%)d28.09(76.15%)	0.000000959	-	1.921266544
181	RY*(17)C6 s(0.03%)p99.99(90.29%)d99.99(9.68%)	0.000006299	-	0.558498733
182	RY*(18)C6 s(0.06%)p22.05(1.42%)d99.99(98.51%)	0.000002513	-	1.644622790
183	RY*(19)C6 s(0.11%)p99.99(99.09%)d7.35(0.80%)	0.000000108	-	2.751710443
184	RY*(20)C6 s(0.58%)p99.99(58.22%)d71.27(41.20%)	0.000008036	-	1.809305573
185	RY*(21)C6 s(86.25%)p0.01(0.51%)d0.15(13.23%)	0.000001324	-	14.293115873
186	RY*(22)C6 s(20.94%)p1.37(28.75%)d2.40(50.31%)	0.000007756	-	2.371939152
187	RY*(1)C7 s(1.42%)p60.19(85.19%)d9.46(13.40%)	0.005476740	-	1.316586280
188	RY*(2)C7 s(0.63%)p99.99(97.76%)d2.58(1.61%)	0.002251861	-	1.224138616
189	RY*(3)C7 s(7.92%)p7.76(61.43%)d3.87(30.65%)	0.000818789	-	0.894753784
190	RY*(4)C7 s(36.76%)p0.67(24.67%)d1.05(38.56%)	0.000798732	-	1.418563460
191	RY*(5)C7 s(0.81%)p3.26(2.66%)d99.99(96.53%)	0.000456630	-	2.401865559
192	RY*(6)C7 s(27.46%)p1.14(31.35%)d1.50(41.18%)	0.000358313	-	1.362972580
193	RY*(7)C7 s(3.97%)p9.98(39.66%)d14.18(56.36%)	0.000298417	-	1.778288789
194	RY*(8)C7 s(28.02%)p0.78(21.95%)d1.79(50.03%)	0.000151866	-	1.803495121
195	RY*(9)C7 s(10.11%)p4.85(49.09%)d4.03(40.79%)	0.000129672	-	2.441890395
196	RY*(10)C7 s(26.53%)p2.06(54.57%)d0.71(18.89%)	0.000065061	-	3.571434699
197	RY*(11)C7 s(9.70%)p0.74(7.20%)d8.57(83.11%)	0.000059956	-	1.986929469
198	RY*(12)C7 s(1.80%)p21.72(39.13%)d32.78(59.06%)	0.000036154	-	3.116796694
199	RY*(13)C7 s(17.74%)p2.24(39.74%)d2.40(42.52%)	0.000034537	-	2.472656292
200	RY*(14)C7 s(32.38%)p0.86(27.88%)d1.23(39.74%)	0.000006786	-	3.169343814
201	RY*(15)C7 s(2.22%)p12.72(28.29%)d31.24(69.49%)	0.000007995	-	2.679162135
202	RY*(16)C7 s(3.63%)p5.28(19.19%)d21.25(77.18%)	0.000002050	-	1.981209089
203	RY*(17)C7 s(0.95%)p82.92(78.39%)d21.86(20.66%)	0.000009520	-	1.936976982
204	RY*(18)C7 s(1.49%)p3.87(5.76%)d62.29(92.75%)	0.000002969	-	2.989255101
205	RY*(19)C7 s(0.37%)p99.99(76.38%)d62.07(23.25%)	0.000004888	-	0.526755454
206	RY*(20)C7 s(0.06%)p99.99(97.43%)d39.09(2.50%)	0.000001453	-	2.867096627
207	RY*(21)C7 s(86.00%)p0.12(10.02%)d0.05(3.98%)	0.000003349	-	17.493652686
208	RY*(22)C7 s(0.16%)p15.06(2.39%)d99.99(97.45%)	0.000002427	-	3.495542997
209	RY*(1)C8 s(0.13%)p99.99(89.67%)d78.25(10.19%)	0.006064083	-	1.351362028
210	RY*(2)C8 s(1.99%)p48.18(95.75%)d1.14(2.26%)	0.002811811	-	1.129374138
211	RY*(3)C8 s(0.47%)p99.99(66.54%)d69.74(32.99%)	0.000849605	-	0.822434152
212	RY*(4)C8 s(47.29%)p0.21(9.71%)d0.91(43.01%)	0.000793945	-	2.047204319
213	RY*(5)C8 s(2.89%)p7.30(21.08%)d26.33(76.03%)	0.000474384	-	1.953978180
214	RY*(6)C8 s(6.85%)p4.57(31.33%)d9.03(61.83%)	0.000396999	-	2.191017656
215	RY*(7)C8 s(18.13%)p1.77(32.09%)d2.75(49.78%)	0.000192731	-	2.257961904
216	RY*(8)C8 s(3.83%)p6.32(24.24%)d18.77(71.93%)	0.000161993	-	1.396222614
217	RY*(9)C8 s(19.92%)p0.82(16.32%)d3.20(63.76%)	0.000105993	-	1.900432018
218	RY*(10)C8 s(39.81%)p0.21(8.18%)d1.31(52.01%)	0.000089893	-	1.868425194
219	RY*(11)C8 s(12.35%)p1.96(24.25%)d5.13(63.40%)	0.000047431	-	3.166657571
220	RY*(12)C8 s(5.52%)p11.15(61.58%)d5.96(32.90%)	0.000028829	-	2.718710629
221	RY*(13)C8 s(5.50%)p12.54(68.93%)d4.65(25.57%)	0.000026987	-	2.946914970
222	RY*(14)C8 s(3.70%)p19.66(72.84%)d6.33(23.46%)	0.000021967	-	1.135832738
223	RY*(15)C8 s(13.22%)p1.30(17.22%)d5.26(69.56%)	0.000009232	-	2.684857585
224	RY*(16)C8 s(5.90%)p10.34(61.03%)d5.60(33.07%)	0.000012294	-	1.901375558
225	RY*(17)C8 s(0.03%)p99.99(17.62%)d99.99(82.35%)	0.000003805	-	1.997376500
226	RY*(18)C8 s(0.00%)p1.00(4.03%)d23.84(95.97%)	0.000001415	-	3.140678724
227	RY*(19)C8 s(86.07%)p0.13(11.06%)d0.03(2.88%)	0.000001106	-	17.829052063
228	RY*(20)C8 s(0.00%)p1.00(88.49%)d0.13(11.50%)	0.000000649	-	2.624156690
229	RY*(21)C8 s(25.66%)p2.62(67.23%)d0.28(7.11%)	0.000008091	-	2.842821578
230	RY*(22)C8 s(0.86%)p12.78(11.03%)d99.99(88.11%)	0.000001954	-	3.153964808
231	RY*(1)H9 s(99.72%)p0.00(0.28%)	0.000900806	-	1.463138412
232	RY*(2)H9 s(0.21%)p99.99(99.79%)	0.000213112	-	1.964912207
233	RY*(3)H9 s(91.93%)p0.09(8.07%)	0.000160241	-	1.852382815
234	RY*(4)H9 s(8.08%)p11.37(91.92%)	0.000046542	-	2.636599734
235	RY*(5)H9 s(0.11%)p99.99(99.89%)	0.000037896	-	2.671045456
236	RY*(1)H10 s(99.49%)p0.01(0.51%)	0.000793300	-	1.182230000
237	RY*(2)H10 s(0.52%)p99.99(99.48%)	0.000228604	-	1.949353700
238	RY*(3)H10 s(85.55%)p0.17(14.45%)	0.000158052	-	2.152860291
239	RY*(4)H10 s(8.60%)p10.62(91.40%)	0.000045419	-	2.600991432
240	RY*(5)H10 s(5.88%)p16.01(94.12%)	0.000042321	-	2.614335468
241	RY*(1)N11 s(3.49%)p24.92(86.97%)d2.73(9.54%)	0.002761769	-	0.613309455
242	RY*(2)N11 s(0.05%)p99.99(95.22%)d97.35(4.73%)	0.002338890	-	0.817351816
243	RY*(3)N11 s(9.81%)p4.02(39.47%)d5.17(50.73%)	0.000320746	-	1.523258920
244	RY*(4)N11 s(0.97%)p21.79(21.18%)d80.10(77.85%)	0.000289725	-	1.403676977
245	RY*(5)N11 s(41.04%)p0.92(37.68%)d0.52(21.27%)	0.000174501	-	1.295428824
246	RY*(6)N11 s(14.26%)p4.90(69.88%)d1.11(15.86%)	0.000073011	-	1.981423736
247	RY*(7)N11 s(0.37%)p13.00(4.87%)d99.99(94.76%)	0.000058057	-	1.730311165
248	RY*(8)N11 s(32.29%)p1.08(34.79%)d1.02(32.92%)	0.000039891	-	1.988915464
249	RY*(9)N11 s(0.13%)p99.99(94.46%)d41.08(5.40%)	0.000002603	-	4.495568426
250	RY*(10)N11 s(99.79%)p0.00(0.10%)d0.00(0.11%)	0.000000126	-	35.116294520
251	RY*(11)N11 s(1.14%)p85.78(98.06%)d0.69(0.79%)	0.000001424	-	0.639691016
252	RY*(12)N11 s(0.45%)p99.99(99.35%)d0.43(0.20%)	0.000001020	-	3.830514637
253	RY*(13)N11 s(3.95%)p15.38(60.67%)d8.97(35.38%)	0.000006378	-	2.152714439
254	RY*(14)N11 s(0.01%)p99.99(4.42%)d99.99(95.57%)	0.000002743	-	4.762946144
255	RY*(15)N11 s(0.82%)p19.00(15.66%)d99.99(83.52%)	0.000004861	-	1.292971525
256	RY*(16)N11 s(0.25%)p5.49(1.38%)d99.99(98.37%)	0.000000369	-	4.798532766
257	RY*(17)N11 s(90.56%)p0.04(3.32%)d0.07(6.12%)	0.000007397	-	1.416543258
258	RY*(18)N11 s(0.00%)p1.00(0.39%)d99.99(99.61%)	0.000000198	-	4.939259327
259	RY*(19)N11 s(0.41%)p99.99(44.13%)d99.99(55.46%)	0.000002920	-	1.094395283
260	RY*(20)N11 s(0.06%)p13.44(0.79%)d99.99(99.15%)	0.000002008	-	4.960254377
261	RY*(21)N11 s(0.03%)p99.99(87.50%)d99.99(12.47%)	0.000004377	-	0.915455295
262	RY*(22)N11 s(0.28%)p1.19(0.33%)d99.99(99.39%)	0.000000286	-	4.874580497
263	RY*(1)H12 s(88.20%)p0.13(11.80%)	0.000779407	-	1.150917564
264	RY*(2)H12 s(14.38%)p5.96(85.62%)	0.000468819	-	1.913701643
265	RY*(3)H12 s(76.64%)p0.30(23.36%)	0.000208819	-	2.089628165
266	RY*(4)H12 s(12.29%)p7.14(87.71%)	0.000112610	-	2.166618707
267	RY*(5)H12 s(8.53%)p10.73(91.47%)	0.000016836	-	2.596112725
268	RY*(1)H13 s(89.38%)p0.12(10.62%)	0.000795497	-	1.125735942
269	RY*(2)H13 s(14.22%)p6.03(85.78%)	0.000474674	-	1.928667364
270	RY*(3)H13 s(75.75%)p0.32(24.25%)	0.000205796	-	2.088383429
271	RY*(4)H13 s(12.29%)p7.14(87.71%)	0.000115160	-	2.170247314
272	RY*(5)H13 s(8.40%)p10.90(91.60%)	0.000017240	-	2.602989864
273	RY*(1)H14 s(99.74%)p0.00(0.26%)	0.000894975	-	1.167955972
274	RY*(2)H14 s(0.30%)p99.99(99.70%)	0.000237840	-	1.949944458
275	RY*(3)H14 s(87.09%)p0.15(12.91%)	0.000157488	-	2.157004589
276	RY*(4)H14 s(11.02%)p8.08(88.98%)	0.000042692	-	2.628740686
277	RY*(5)H14 s(1.90%)p51.68(98.10%)	0.000039575	-	2.603466938
278	RY*(1)H15 s(99.23%)p0.01(0.77%)	0.000866783	-	1.190960481
279	RY*(2)H15 s(0.04%)p99.99(99.96%)	0.000249156	-	1.962354301
280	RY*(3)H15 s(95.51%)p0.05(4.49%)	0.000154225	-	1.958244824
281	RY*(4)H15 s(4.64%)p20.55(95.36%)	0.000061443	-	2.783007582
282	RY*(5)H15 s(0.63%)p99.99(99.37%)	0.000034762	-	2.665100557
283	RY*(1)H16 s(93.63%)p0.07(6.37%)	0.000393403	-	0.593039766
284	RY*(2)H16 s(67.59%)p0.48(32.41%)	0.000159489	-	2.092653590
285	RY*(3)H16 s(0.00%)p1.00(100.00%)	0.000128874	-	1.817669723
286	RY*(4)H16 s(34.10%)p1.93(65.90%)	0.000058894	-	2.076761177
287	RY*(5)H16 s(4.72%)p20.16(95.28%)	0.000018656	-	2.687719026
288	RY*(1)H17 s(97.60%)p0.02(2.40%)	0.001788825	-	0.567292454
289	RY*(2)H17 s(42.23%)p1.37(57.77%)	0.000211954	-	2.087029464
290	RY*(3)H17 s(10.39%)p8.63(89.61%)	0.000105671	-	1.922829419
291	RY*(4)H17 s(48.02%)p1.08(51.98%)	0.000078970	-	2.008111913
292	RY*(5)H17 s(1.82%)p54.07(98.18%)	0.000037848	-	2.825873644
293	RY*(1)H18 s(97.59%)p0.02(2.41%)	0.001778740	-	0.569482683
294	RY*(2)H18 s(42.50%)p1.35(57.50%)	0.000211206	-	2.087371352
295	RY*(3)H18 s(10.72%)p8.33(89.28%)	0.000104923	-	1.925116588
296	RY*(4)H18 s(47.73%)p1.10(52.27%)	0.000079016	-	2.011828912
297	RY*(5)H18 s(1.52%)p64.97(98.48%)	0.000037825	-	2.817695758

Natural Bond Orbitals


Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-O2	586, 587	1.993157358	-	-0.819951052
2	BD(1)C1-H16	588, 589	1.991261968	-	-0.525085601
3	BD(1)C1-H17	590, 591	1.994646707	-	-0.528140814
4	BD(1)C1-H18	592, 593	1.994643174	-	-0.528056167
5	BD(1)O2-C3	594, 595	1.990997054	-	-0.880641596
6	BD(1)C3-C4	596, 597	1.977212951	-	-0.702160838
7	BD(2)C3-C4	598, 599	1.680857068	-	-0.253140973
8	BD(1)C3-C8	600, 601	1.971901745	-	-0.690663548
9	BD(1)C4-C5	602, 603	1.972251820	-	-0.689424268
10	BD(1)C4-H15	604, 605	1.975821900	-	-0.517169052
11	BD(1)C5-C6	606, 607	1.972898327	-	-0.694040230
12	BD(2)C5-C6	608, 609	1.666685099	-	-0.247232427
13	BD(1)C5-H14	610, 611	1.978236259	-	-0.511350356
14	BD(1)C6-C7	612, 613	1.972268424	-	-0.688526904
15	BD(1)C6-N11	614, 615	1.991322220	-	-0.785544497
16	BD(1)C7-C8	616, 617	1.974213823	-	-0.695342943
17	BD(2)C7-C8	618, 619	1.733190142	-	-0.248299025
18	BD(1)C7-H10	620, 621	1.978423285	-	-0.511961634
19	BD(1)C8-H9	622, 623	1.976232479	-	-0.507343396
20	BD(1)N11-H12	624, 625	1.987678102	-	-0.635774042
21	BD(1)N11-H13	626, 627	1.987422108	-	-0.635481579
22	CR(1)C1	628	1.999254829	-	-10.097047092
23	CR(1)O2	629	1.999713886	-	-18.947620280
24	CR(1)C3	630	1.998747536	-	-10.088291734
25	CR(1)C4	631	1.999056392	-	-10.023552303
26	CR(1)C5	632	1.999059527	-	-10.020937855
27	CR(1)C6	633	1.998965600	-	-10.064777015
28	CR(1)C7	634	1.999054717	-	-10.021243252
29	CR(1)C8	635	1.999065102	-	-10.019326377
30	CR(1)N11	636	1.999433204	-	-14.143882246
31	LP(1)O2	637	1.963925729	-	-0.540975369
32	LP(2)O2	638	1.857040880	-	-0.307329784
33	LP(1)N11	639	1.876848578	-	-0.304206035
34	RY*(1)C1	640	0.002593401	-	1.167875442
35	RY*(2)C1	641	0.002045331	-	1.581765669
36	RY*(3)C1	642	0.001605094	-	0.852618093
37	RY*(4)C1	643	0.000411727	-	1.761265330
38	RY*(5)C1	644	0.000334813	-	0.633987803
39	RY*(6)C1	645	0.000142606	-	1.440763872
40	RY*(7)C1	646	0.000046995	-	2.883796428
41	RY*(8)C1	647	0.000002117	-	1.395971413
42	RY*(9)C1	648	0.000006752	-	1.633397593
43	RY*(10)C1	649	0.000010270	-	0.829354450
44	RY*(11)C1	650	0.000008158	-	1.480955331
45	RY*(12)C1	651	0.000001537	-	2.845173880
46	RY*(13)C1	652	0.000007348	-	1.515354526
47	RY*(14)C1	653	0.000003254	-	2.837598292
48	RY*(15)C1	654	0.000005367	-	2.095768495
49	RY*(16)C1	655	0.000008835	-	2.701657663
50	RY*(17)C1	656	0.000000280	-	1.998911742
51	RY*(18)C1	657	0.000002060	-	2.400526339
52	RY*(19)C1	658	0.000000167	-	22.592191494
53	RY*(20)C1	659	0.000003725	-	2.665265484
54	RY*(21)C1	660	0.000000845	-	2.601000164
55	RY*(22)C1	661	0.000001679	-	2.826305263
56	RY*(1)O2	662	0.004290950	-	0.758035387
57	RY*(2)O2	663	0.003452190	-	0.826860610
58	RY*(3)O2	664	0.001064517	-	1.387444445
59	RY*(4)O2	665	0.000766828	-	0.867674617
60	RY*(5)O2	666	0.000283325	-	1.874066725
61	RY*(6)O2	667	0.000186062	-	2.565402107
62	RY*(7)O2	668	0.000155935	-	1.934506293
63	RY*(8)O2	669	0.000103971	-	2.960888484
64	RY*(9)O2	670	0.000040301	-	1.934683545
65	RY*(10)O2	671	0.000036539	-	4.046243088
66	RY*(11)O2	672	0.000043256	-	1.994639597
67	RY*(12)O2	673	0.000012137	-	3.647581099
68	RY*(13)O2	674	0.000002957	-	4.634327695
69	RY*(14)O2	675	0.000005060	-	6.476253518
70	RY*(15)O2	676	0.000000061	-	2.287228971
71	RY*(16)O2	677	0.000005354	-	3.112638164
72	RY*(17)O2	678	0.000000037	-	49.188426314
73	RY*(18)O2	679	0.000000059	-	6.561405501
74	RY*(19)O2	680	0.000000061	-	4.941087834
75	RY*(20)O2	681	0.000000957	-	5.765984208
76	RY*(21)O2	682	0.000005785	-	1.870958807
77	RY*(22)O2	683	0.000000182	-	6.777375332
78	RY*(1)C3	684	0.006605573	-	1.337279610
79	RY*(2)C3	685	0.004099469	-	1.537829307
80	RY*(3)C3	686	0.001599336	-	1.782929231
81	RY*(4)C3	687	0.001398326	-	1.946324677
82	RY*(5)C3	688	0.000730182	-	2.340944802
83	RY*(6)C3	689	0.000597436	-	3.138753658
84	RY*(7)C3	690	0.000513783	-	1.013573014
85	RY*(8)C3	691	0.000456594	-	2.803653522
86	RY*(9)C3	692	0.000328816	-	1.745312840
87	RY*(10)C3	693	0.000121107	-	2.754138778
88	RY*(11)C3	694	0.000087570	-	1.666803667
89	RY*(12)C3	695	0.000080695	-	5.248998739
90	RY*(13)C3	696	0.000088534	-	3.122327393
91	RY*(14)C3	697	0.000030177	-	1.195198499
92	RY*(15)C3	698	0.000035609	-	4.107468680
93	RY*(16)C3	699	0.000012933	-	2.361099399
94	RY*(17)C3	700	0.000001568	-	14.293461733
95	RY*(18)C3	701	0.000001446	-	1.501880249
96	RY*(19)C3	702	0.000011190	-	2.477119330
97	RY*(20)C3	703	0.000000083	-	1.285189852
98	RY*(21)C3	704	0.000000397	-	2.826309061
99	RY*(22)C3	705	0.000003147	-	3.425700826
100	RY*(1)C4	706	0.004822116	-	1.350371960
101	RY*(2)C4	707	0.001700181	-	1.621273098
102	RY*(3)C4	708	0.001244865	-	0.399775672
103	RY*(4)C4	709	0.000739564	-	1.845263157
104	RY*(5)C4	710	0.000615578	-	2.055831244
105	RY*(6)C4	711	0.000393323	-	1.613414880
106	RY*(7)C4	712	0.000252136	-	1.733486228
107	RY*(8)C4	713	0.000218538	-	0.884025097
108	RY*(9)C4	714	0.000185632	-	1.253306037
109	RY*(10)C4	715	0.000074284	-	3.273956484
110	RY*(11)C4	716	0.000068694	-	1.919836659
111	RY*(12)C4	717	0.000048079	-	1.461237130
112	RY*(13)C4	718	0.000035474	-	2.963788594
113	RY*(14)C4	719	0.000039602	-	4.537331283
114	RY*(15)C4	720	0.000018663	-	2.555747158
115	RY*(16)C4	721	0.000006501	-	2.426997212
116	RY*(17)C4	722	0.000006151	-	1.868605058
117	RY*(18)C4	723	0.000001651	-	2.956671425
118	RY*(19)C4	724	0.000011394	-	2.869347305
119	RY*(20)C4	725	0.000003091	-	17.543216161
120	RY*(21)C4	726	0.000001041	-	2.787679865
121	RY*(22)C4	727	0.000001641	-	3.557520977
122	RY*(1)C5	728	0.005652526	-	1.296752434
123	RY*(2)C5	729	0.002375802	-	1.199658077
124	RY*(3)C5	730	0.000983659	-	1.070906749
125	RY*(4)C5	731	0.000904789	-	1.267535085
126	RY*(5)C5	732	0.000473454	-	2.565552932
127	RY*(6)C5	733	0.000345666	-	1.501614052
128	RY*(7)C5	734	0.000303952	-	1.454551306
129	RY*(8)C5	735	0.000145601	-	1.834249304
130	RY*(9)C5	736	0.000123649	-	2.487975400
131	RY*(10)C5	737	0.000065269	-	2.761293170
132	RY*(11)C5	738	0.000065887	-	1.973645337
133	RY*(12)C5	739	0.000035724	-	3.229275115
134	RY*(13)C5	740	0.000035786	-	2.551789137
135	RY*(14)C5	741	0.000008956	-	2.909148996
136	RY*(15)C5	742	0.000003135	-	18.260864998
137	RY*(16)C5	743	0.000004641	-	0.648573331
138	RY*(17)C5	744	0.000002510	-	1.685471206
139	RY*(18)C5	745	0.000011425	-	2.257679173
140	RY*(19)C5	746	0.000003733	-	2.869145272
141	RY*(20)C5	747	0.000005687	-	2.548926869
142	RY*(21)C5	748	0.000000700	-	3.051491659
143	RY*(22)C5	749	0.000002403	-	3.501470367
144	RY*(1)C6	750	0.004901520	-	1.267835630
145	RY*(2)C6	751	0.004226078	-	1.313164717
146	RY*(3)C6	752	0.001677819	-	1.328286529
147	RY*(4)C6	753	0.001085939	-	2.333806135
148	RY*(5)C6	754	0.000991654	-	2.693179045
149	RY*(6)C6	755	0.000636110	-	1.990811615
150	RY*(7)C6	756	0.000429755	-	3.032051791
151	RY*(8)C6	757	0.000429526	-	0.997392856
152	RY*(9)C6	758	0.000127840	-	2.171531075
153	RY*(10)C6	759	0.000134723	-	2.160392755
154	RY*(11)C6	760	0.000092281	-	5.488686737
155	RY*(12)C6	761	0.000044616	-	2.644619381
156	RY*(13)C6	762	0.000041820	-	3.585279835
157	RY*(14)C6	763	0.000030568	-	2.873483042
158	RY*(15)C6	764	0.000003010	-	3.728531286
159	RY*(16)C6	765	0.000000959	-	1.921266544
160	RY*(17)C6	766	0.000006299	-	0.558498733
161	RY*(18)C6	767	0.000002513	-	1.644622790
162	RY*(19)C6	768	0.000000108	-	2.751710443
163	RY*(20)C6	769	0.000008036	-	1.809305573
164	RY*(21)C6	770	0.000001324	-	14.293115873
165	RY*(22)C6	771	0.000007756	-	2.371939152
166	RY*(1)C7	772	0.005476740	-	1.316586280
167	RY*(2)C7	773	0.002251861	-	1.224138616
168	RY*(3)C7	774	0.000818789	-	0.894753784
169	RY*(4)C7	775	0.000798732	-	1.418563460
170	RY*(5)C7	776	0.000456630	-	2.401865559
171	RY*(6)C7	777	0.000358313	-	1.362972580
172	RY*(7)C7	778	0.000298417	-	1.778288789
173	RY*(8)C7	779	0.000151866	-	1.803495121
174	RY*(9)C7	780	0.000129672	-	2.441890395
175	RY*(10)C7	781	0.000065061	-	3.571434699
176	RY*(11)C7	782	0.000059956	-	1.986929469
177	RY*(12)C7	783	0.000036154	-	3.116796694
178	RY*(13)C7	784	0.000034537	-	2.472656292
179	RY*(14)C7	785	0.000006786	-	3.169343814
180	RY*(15)C7	786	0.000007995	-	2.679162135
181	RY*(16)C7	787	0.000002050	-	1.981209089
182	RY*(17)C7	788	0.000009520	-	1.936976982
183	RY*(18)C7	789	0.000002969	-	2.989255101
184	RY*(19)C7	790	0.000004888	-	0.526755454
185	RY*(20)C7	791	0.000001453	-	2.867096627
186	RY*(21)C7	792	0.000003349	-	17.493652686
187	RY*(22)C7	793	0.000002427	-	3.495542997
188	RY*(1)C8	794	0.006064083	-	1.351362028
189	RY*(2)C8	795	0.002811811	-	1.129374138
190	RY*(3)C8	796	0.000849605	-	0.822434152
191	RY*(4)C8	797	0.000793945	-	2.047204319
192	RY*(5)C8	798	0.000474384	-	1.953978180
193	RY*(6)C8	799	0.000396999	-	2.191017656
194	RY*(7)C8	800	0.000192731	-	2.257961904
195	RY*(8)C8	801	0.000161993	-	1.396222614
196	RY*(9)C8	802	0.000105993	-	1.900432018
197	RY*(10)C8	803	0.000089893	-	1.868425194
198	RY*(11)C8	804	0.000047431	-	3.166657571
199	RY*(12)C8	805	0.000028829	-	2.718710629
200	RY*(13)C8	806	0.000026987	-	2.946914970
201	RY*(14)C8	807	0.000021967	-	1.135832738
202	RY*(15)C8	808	0.000009232	-	2.684857585
203	RY*(16)C8	809	0.000012294	-	1.901375558
204	RY*(17)C8	810	0.000003805	-	1.997376500
205	RY*(18)C8	811	0.000001415	-	3.140678724
206	RY*(19)C8	812	0.000001106	-	17.829052063
207	RY*(20)C8	813	0.000000649	-	2.624156690
208	RY*(21)C8	814	0.000008091	-	2.842821578
209	RY*(22)C8	815	0.000001954	-	3.153964808
210	RY*(1)H9	816	0.000900806	-	1.463138412
211	RY*(2)H9	817	0.000213112	-	1.964912207
212	RY*(3)H9	818	0.000160241	-	1.852382815
213	RY*(4)H9	819	0.000046542	-	2.636599734
214	RY*(5)H9	820	0.000037896	-	2.671045456
215	RY*(1)H10	821	0.000793300	-	1.182230000
216	RY*(2)H10	822	0.000228604	-	1.949353700
217	RY*(3)H10	823	0.000158052	-	2.152860291
218	RY*(4)H10	824	0.000045419	-	2.600991432
219	RY*(5)H10	825	0.000042321	-	2.614335468
220	RY*(1)N11	826	0.002761769	-	0.613309455
221	RY*(2)N11	827	0.002338890	-	0.817351816
222	RY*(3)N11	828	0.000320746	-	1.523258920
223	RY*(4)N11	829	0.000289725	-	1.403676977
224	RY*(5)N11	830	0.000174501	-	1.295428824
225	RY*(6)N11	831	0.000073011	-	1.981423736
226	RY*(7)N11	832	0.000058057	-	1.730311165
227	RY*(8)N11	833	0.000039891	-	1.988915464
228	RY*(9)N11	834	0.000002603	-	4.495568426
229	RY*(10)N11	835	0.000000126	-	35.116294520
230	RY*(11)N11	836	0.000001424	-	0.639691016
231	RY*(12)N11	837	0.000001020	-	3.830514637
232	RY*(13)N11	838	0.000006378	-	2.152714439
233	RY*(14)N11	839	0.000002743	-	4.762946144
234	RY*(15)N11	840	0.000004861	-	1.292971525
235	RY*(16)N11	841	0.000000369	-	4.798532766
236	RY*(17)N11	842	0.000007397	-	1.416543258
237	RY*(18)N11	843	0.000000198	-	4.939259327
238	RY*(19)N11	844	0.000002920	-	1.094395283
239	RY*(20)N11	845	0.000002008	-	4.960254377
240	RY*(21)N11	846	0.000004377	-	0.915455295
241	RY*(22)N11	847	0.000000286	-	4.874580497
242	RY*(1)H12	848	0.000779407	-	1.150917564
243	RY*(2)H12	849	0.000468819	-	1.913701643
244	RY*(3)H12	850	0.000208819	-	2.089628165
245	RY*(4)H12	851	0.000112610	-	2.166618707
246	RY*(5)H12	852	0.000016836	-	2.596112725
247	RY*(1)H13	853	0.000795497	-	1.125735942
248	RY*(2)H13	854	0.000474674	-	1.928667364
249	RY*(3)H13	855	0.000205796	-	2.088383429
250	RY*(4)H13	856	0.000115160	-	2.170247314
251	RY*(5)H13	857	0.000017240	-	2.602989864
252	RY*(1)H14	858	0.000894975	-	1.167955972
253	RY*(2)H14	859	0.000237840	-	1.949944458
254	RY*(3)H14	860	0.000157488	-	2.157004589
255	RY*(4)H14	861	0.000042692	-	2.628740686
256	RY*(5)H14	862	0.000039575	-	2.603466938
257	RY*(1)H15	863	0.000866783	-	1.190960481
258	RY*(2)H15	864	0.000249156	-	1.962354301
259	RY*(3)H15	865	0.000154225	-	1.958244824
260	RY*(4)H15	866	0.000061443	-	2.783007582
261	RY*(5)H15	867	0.000034762	-	2.665100557
262	RY*(1)H16	868	0.000393403	-	0.593039766
263	RY*(2)H16	869	0.000159489	-	2.092653590
264	RY*(3)H16	870	0.000128874	-	1.817669723
265	RY*(4)H16	871	0.000058894	-	2.076761177
266	RY*(5)H16	872	0.000018656	-	2.687719026
267	RY*(1)H17	873	0.001788825	-	0.567292454
268	RY*(2)H17	874	0.000211954	-	2.087029464
269	RY*(3)H17	875	0.000105671	-	1.922829419
270	RY*(4)H17	876	0.000078970	-	2.008111913
271	RY*(5)H17	877	0.000037848	-	2.825873644
272	RY*(1)H18	878	0.001778740	-	0.569482683
273	RY*(2)H18	879	0.000211206	-	2.087371352
274	RY*(3)H18	880	0.000104923	-	1.925116588
275	RY*(4)H18	881	0.000079016	-	2.011828912
276	RY*(5)H18	882	0.000037825	-	2.817695758
277	BD*(1)C1-O2		0.008627315	-	0.293403325
278	BD*(1)C1-H16		0.009480464	-	0.393092604
279	BD*(1)C1-H17		0.020672091	-	0.373200232
280	BD*(1)C1-H18		0.020599543	-	0.373506817
281	BD*(1)O2-C3		0.031026960	-	0.358366179
282	BD*(1)C3-C4		0.028756680	-	0.573366393
283	BD*(2)C3-C4		0.400595285	-	0.033460118
284	BD*(1)C3-C8		0.022731407	-	0.571371909
285	BD*(1)C4-C5		0.012494521	-	0.578568360
286	BD*(1)C4-H15		0.013582341	-	0.439920205
287	BD*(1)C5-C6		0.023074959	-	0.578339371
288	BD*(2)C5-C6		0.393718269	-	0.037067256
289	BD*(1)C5-H14		0.013664229	-	0.427513301
290	BD*(1)C6-C7		0.023617555	-	0.567411846
291	BD*(1)C6-N11		0.019692424	-	0.419599824
292	BD*(1)C7-C8		0.011556746	-	0.591483809
293	BD*(2)C7-C8		0.339982355	-	0.037670487
294	BD*(1)C7-H10		0.013489163	-	0.430023703
295	BD*(1)C8-H9		0.012652052	-	0.438986160
296	BD*(1)N11-H12		0.006977983	-	0.418361048
297	BD*(1)N11-H13		0.007162338	-	0.418260609

Quote

ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES"