WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	C₇H₅NO
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-399.760837766 Hartree
Dipole Moment	4.6945 Debye
Server	class (128431)
CPU time	100 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.7006900	0.19015455019
b	0.8588405	0.02864783543
c	0.7463924	0.02489697056

Partial Charges

Atom	Symbol	Charge
1	C	-0.139328
2	C	-0.034174
3	C	-0.139328
4	C	-0.224360
5	C	1.399792
6	C	-0.224360
7	H	0.101348
8	C	-1.125453
9	N	0.078938
10	O	-0.075432
11	H	0.101348
12	H	0.093861
13	H	0.093286
14	H	0.093861

Molecular Orbitals


Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1	2	-	-19.15795
2	A1	2	-	-14.46051
3	A1	2	-	-10.23642
4	A1	2	-	-10.23566
5	B2	2	-	-10.20504
6	A1	2	-	-10.20502
7	A1	2	-	-10.20056
8	B2	2	-	-10.20006
9	A1	2	-	-10.19973
10	A1	2	-	-1.15134
11	A1	2	-	-0.92663
12	A1	2	-	-0.88894
13	A1	2	-	-0.7944
14	B2	2	-	-0.77879
15	A1	2	-	-0.66358
16	B2	2	-	-0.63813
17	A1	2	-	-0.57586
18	A1	2	-	-0.53189
19	A1	2	-	-0.51096
20	B2	2	-	-0.50073
21	B1	2	-	-0.49099
22	B2	2	-	-0.47361
23	A1	2	-	-0.46549
24	B2	2	-	-0.45249
25	B1	2	-	-0.40485
26	A1	2	-	-0.38913
27	B2	2	-	-0.37786
28	B1	2	-	-0.31801
29	A2	2	-	-0.28537
30	B2	2	-	-0.27016
31	B1	2	-	-0.24728
32	B1	0	-	-0.06384
33	A2	0	-	-0.04014
34	A1	0	-	-0.00996
35	A1	0	-	0.01049
36	B2	0	-	0.01161
37	B2	0	-	0.01476
38	B1	0	-	0.03273
39	A1	0	-	0.03365
40	A1	0	-	0.04746
41	B2	0	-	0.04824
42	B1	0	-	0.05867
43	A1	0	-	0.06577
44	B1	0	-	0.07418
45	A2	0	-	0.07717
46	B2	0	-	0.07746
47	A1	0	-	0.08522
48	A1	0	-	0.11723
49	B1	0	-	0.12
50	B2	0	-	0.1269
51	A2	0	-	0.12738
52	B2	0	-	0.13125
53	B1	0	-	0.13755
54	A1	0	-	0.14026
55	B1	0	-	0.14668
56	A1	0	-	0.15858
57	A1	0	-	0.16196
58	B2	0	-	0.16254
59	A1	0	-	0.17858
60	A1	0	-	0.18437
61	B1	0	-	0.18779
62	B2	0	-	0.19343
63	A1	0	-	0.19352
64	B2	0	-	0.20455
65	A1	0	-	0.21477
66	B2	0	-	0.22074
67	A1	0	-	0.22304
68	B2	0	-	0.23197
69	A1	0	-	0.23469
70	B1	0	-	0.2364
71	B2	0	-	0.25589
72	A1	0	-	0.27242
73	A1	0	-	0.27748
74	B1	0	-	0.28955
75	A1	0	-	0.29351
76	B2	0	-	0.29502
77	A1	0	-	0.30033
78	B2	0	-	0.30304
79	A1	0	-	0.31495
80	B2	0	-	0.32126
81	A1	0	-	0.35889
82	B2	0	-	0.36393
83	A1	0	-	0.44245
84	B1	0	-	0.45108
85	A1	0	-	0.47466
86	B2	0	-	0.47925
87	B2	0	-	0.49675
88	A1	0	-	0.50081
89	B2	0	-	0.5031
90	A2	0	-	0.50891
91	B1	0	-	0.51564
92	A1	0	-	0.52557
93	B1	0	-	0.54347
94	A2	0	-	0.54667
95	A1	0	-	0.56097
96	B2	0	-	0.56511
97	B1	0	-	0.58974
98	A2	0	-	0.59141
99	A1	0	-	0.59963
100	A1	0	-	0.61879
101	B2	0	-	0.62426
102	B1	0	-	0.64717
103	A1	0	-	0.64877
104	A1	0	-	0.65871
105	B2	0	-	0.67954
106	A2	0	-	0.68357
107	A1	0	-	0.68428
108	B1	0	-	0.68955
109	B2	0	-	0.72226
110	A1	0	-	0.73717
111	A2	0	-	0.74118
112	B2	0	-	0.75963
113	B1	0	-	0.77222
114	A1	0	-	0.77286
115	B2	0	-	0.78414
116	A1	0	-	0.79319
117	A1	0	-	0.79633
118	B2	0	-	0.81973
119	A1	0	-	0.821
120	A2	0	-	0.83262
121	A1	0	-	0.84277
122	B1	0	-	0.84328
123	B1	0	-	0.8712
124	B2	0	-	0.88571
125	A1	0	-	0.90169
126	B2	0	-	0.90314
127	A1	0	-	0.99192
128	B2	0	-	0.9971
129	A1	0	-	1.03296
130	A2	0	-	1.04515
131	B1	0	-	1.07638
132	B2	0	-	1.09022
133	B1	0	-	1.09472
134	A1	0	-	1.10007
135	A2	0	-	1.12409
136	B2	0	-	1.1308
137	A1	0	-	1.14492
138	A1	0	-	1.18373
139	B1	0	-	1.2094
140	B2	0	-	1.21091
141	A1	0	-	1.217
142	B1	0	-	1.22513
143	A2	0	-	1.25779
144	A1	0	-	1.28459
145	B2	0	-	1.30113
146	B2	0	-	1.31558
147	A1	0	-	1.31682
148	B1	0	-	1.345
149	A1	0	-	1.34896
150	A1	0	-	1.37039
151	B2	0	-	1.38449
152	A1	0	-	1.45836
153	B2	0	-	1.48064
154	A1	0	-	1.51394
155	B2	0	-	1.52185
156	A1	0	-	1.53673
157	A1	0	-	1.56473
158	A2	0	-	1.57105
159	B2	0	-	1.5833
160	B1	0	-	1.61961
161	A2	0	-	1.64995
162	B2	0	-	1.67009
163	A1	0	-	1.67092
164	B1	0	-	1.72552
165	A1	0	-	1.74158
166	A2	0	-	1.75831
167	A1	0	-	1.76553
168	A1	0	-	1.89423
169	B2	0	-	1.92755
170	B1	0	-	1.93563
171	A2	0	-	1.97802
172	B2	0	-	2.10617
173	A1	0	-	2.1631
174	B1	0	-	2.17984
175	A1	0	-	2.21338
176	B1	0	-	2.30165
177	B2	0	-	2.30219
178	A1	0	-	2.3292
179	B2	0	-	2.36548
180	B2	0	-	2.47605
181	A1	0	-	2.55695
182	A1	0	-	2.59942
183	B1	0	-	2.62789
184	A1	0	-	2.64076
185	B2	0	-	2.65234
186	B2	0	-	2.71836
187	A1	0	-	2.72195
188	B2	0	-	2.73872
189	A1	0	-	2.75556
190	A1	0	-	2.78622
191	A2	0	-	2.81691
192	B1	0	-	2.81804
193	A2	0	-	2.84395
194	B1	0	-	2.85528
195	A1	0	-	2.88777
196	B2	0	-	2.93434
197	B1	0	-	2.93817
198	A2	0	-	3.03078
199	B2	0	-	3.0353
200	A1	0	-	3.0895
201	B1	0	-	3.09625
202	B2	0	-	3.09629
203	B1	0	-	3.13078
204	B2	0	-	3.18875
205	A1	0	-	3.19528
206	A2	0	-	3.23994
207	A1	0	-	3.24473
208	A1	0	-	3.25101
209	B1	0	-	3.26685
210	B2	0	-	3.27366
211	A2	0	-	3.27622
212	A2	0	-	3.30973
213	A1	0	-	3.33714
214	B1	0	-	3.35543
215	B2	0	-	3.39683
216	A1	0	-	3.41112
217	A1	0	-	3.44645
218	B2	0	-	3.47807
219	B1	0	-	3.49785
220	A2	0	-	3.55125
221	B2	0	-	3.55936
222	B1	0	-	3.57418
223	A1	0	-	3.57815
224	A2	0	-	3.57924
225	A1	0	-	3.59973
226	B2	0	-	3.61291
227	B1	0	-	3.62952
228	B1	0	-	3.6972
229	B2	0	-	3.72132
230	A1	0	-	3.72747
231	A2	0	-	3.72971
232	A1	0	-	3.80377
233	B2	0	-	3.84138
234	A1	0	-	3.84215
235	A1	0	-	3.89773
236	B2	0	-	3.899
237	A1	0	-	3.93382
238	B2	0	-	3.9419
239	A1	0	-	3.95826
240	B1	0	-	3.98291
241	B2	0	-	3.98907
242	A1	0	-	4.07761
243	A1	0	-	4.1547
244	B2	0	-	4.23488
245	A1	0	-	4.50869
246	B2	0	-	4.52239
247	A1	0	-	4.61642
248	A2	0	-	4.70491
249	A1	0	-	4.72046
250	A1	0	-	4.77307
251	B2	0	-	4.78971
252	A1	0	-	5.00759
253	B1	0	-	5.03269
254	B2	0	-	5.05228
255	B1	0	-	5.26088
256	B2	0	-	5.27072
257	B2	0	-	5.39105
258	A1	0	-	5.64386
259	A1	0	-	6.36329
260	A2	0	-	6.72755
261	A1	0	-	6.72928
262	B1	0	-	6.99217
263	B2	0	-	7.00318
264	A1	0	-	7.29408
265	A1	0	-	23.65685
266	B2	0	-	23.98693
267	A1	0	-	23.99659
268	B2	0	-	24.08208
269	A1	0	-	24.09859
270	A1	0	-	24.11185
271	A1	0	-	24.39209
272	A1	0	-	35.80922
273	A1	0	-	50.08152
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.19734
2	C	-0.18811
3	C	-0.19734
4	C	-0.16282
5	C	-0.15925
6	C	-0.16282
7	H	0.21702
8	C	0.22123
9	N	0.19121
10	O	-0.41393
11	H	0.21702
12	H	0.21246
13	H	0.21021
14	H	0.21246

Natural Atomic Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999145338	-	-10.052935269
2	C1 Val(2S)	0.951106737	-	-0.188824833
3	C1 Ryd(3S)	0.001249423	-	1.210305691
4	C1 Ryd(4S)	0.000095706	-	1.552277721
5	C1 Ryd(5S)	0.000003903	-	20.644342968
6	C1 Val(2p)	0.988759676	-	-0.131518820
7	C1 Ryd(4p)	0.000914393	-	0.499973928
8	C1 Ryd(3p)	0.000302167	-	0.304543856
9	C1 Ryd(5p)	0.000021181	-	2.724561981
10	C1 Val(2p)	1.149196989	-	-0.077531735
11	C1 Ryd(4p)	0.006518192	-	1.028001040
12	C1 Ryd(3p)	0.000263076	-	0.359012348
13	C1 Ryd(5p)	0.000093170	-	3.427133896
14	C1 Val(2p)	1.089225589	-	-0.074081615
15	C1 Ryd(4p)	0.004975625	-	0.881319610
16	C1 Ryd(3p)	0.000371920	-	0.449364512
17	C1 Ryd(5p)	0.000162596	-	3.395768061
18	C1 Ryd(3d)	0.000307520	-	1.379358758
19	C1 Ryd(4d)	0.000061192	-	2.907637180
20	C1 Ryd(3d)	0.000255639	-	1.435930712
21	C1 Ryd(4d)	0.000107626	-	2.963921471
22	C1 Ryd(3d)	0.000742989	-	2.191045568
23	C1 Ryd(4d)	0.000710612	-	3.531886960
24	C1 Ryd(3d)	0.001145420	-	1.763406851
25	C1 Ryd(4d)	0.000230350	-	3.266941515
26	C1 Ryd(3d)	0.001002554	-	2.226529428
27	C1 Ryd(4d)	0.000374220	-	3.456243729
28	C2 Cor(1S)	1.999149848	-	-10.053620865
29	C2 Val(2S)	0.953321201	-	-0.190144184
30	C2 Ryd(3S)	0.001272819	-	1.007752501
31	C2 Ryd(4S)	0.000078069	-	1.421977788
32	C2 Ryd(5S)	0.000007585	-	21.079913650
33	C2 Val(2p)	0.980879049	-	-0.131053020
34	C2 Ryd(4p)	0.001198945	-	0.493354107
35	C2 Ryd(3p)	0.000282554	-	0.300566120
36	C2 Ryd(5p)	0.000020980	-	2.729494984
37	C2 Val(2p)	1.060784712	-	-0.071394657
38	C2 Ryd(4p)	0.004487875	-	0.768805941
39	C2 Ryd(3p)	0.000437434	-	0.510087153
40	C2 Ryd(5p)	0.000201679	-	3.391522270
41	C2 Val(2p)	1.173722258	-	-0.077542871
42	C2 Ryd(4p)	0.007018116	-	1.068301289
43	C2 Ryd(3p)	0.000240041	-	0.372991723
44	C2 Ryd(5p)	0.000050853	-	3.424692065
45	C2 Ryd(3d)	0.000171428	-	1.466005318
46	C2 Ryd(4d)	0.000131047	-	2.976749964
47	C2 Ryd(3d)	0.000365622	-	1.359711181
48	C2 Ryd(4d)	0.000038965	-	2.874356009
49	C2 Ryd(3d)	0.000807073	-	2.047844429
50	C2 Ryd(4d)	0.000410801	-	3.454609395
51	C2 Ryd(3d)	0.001366547	-	2.220271834
52	C2 Ryd(4d)	0.000189905	-	3.316833890
53	C2 Ryd(3d)	0.000752043	-	1.878513211
54	C2 Ryd(4d)	0.000718391	-	3.424213187
55	C3 Cor(1S)	1.999145338	-	-10.052935269
56	C3 Val(2S)	0.951106737	-	-0.188824833
57	C3 Ryd(3S)	0.001249423	-	1.210305701
58	C3 Ryd(4S)	0.000095706	-	1.552278390
59	C3 Ryd(5S)	0.000003903	-	20.644342289
60	C3 Val(2p)	0.988759676	-	-0.131518820
61	C3 Ryd(4p)	0.000914393	-	0.499973928
62	C3 Ryd(3p)	0.000302167	-	0.304543856
63	C3 Ryd(5p)	0.000021181	-	2.724561981
64	C3 Val(2p)	1.149196989	-	-0.077531735
65	C3 Ryd(4p)	0.006518192	-	1.028001040
66	C3 Ryd(3p)	0.000263076	-	0.359012348
67	C3 Ryd(5p)	0.000093170	-	3.427133896
68	C3 Val(2p)	1.089225589	-	-0.074081615
69	C3 Ryd(4p)	0.004975625	-	0.881319610
70	C3 Ryd(3p)	0.000371920	-	0.449364513
71	C3 Ryd(5p)	0.000162596	-	3.395768061
72	C3 Ryd(3d)	0.000307520	-	1.379358758
73	C3 Ryd(4d)	0.000061192	-	2.907637180
74	C3 Ryd(3d)	0.000255639	-	1.435930712
75	C3 Ryd(4d)	0.000107626	-	2.963921471
76	C3 Ryd(3d)	0.000742989	-	2.191045568
77	C3 Ryd(4d)	0.000710612	-	3.531886960
78	C3 Ryd(3d)	0.001145420	-	1.763406851
79	C3 Ryd(4d)	0.000230350	-	3.266941515
80	C3 Ryd(3d)	0.001002554	-	2.226529428
81	C3 Ryd(4d)	0.000374220	-	3.456243729
82	C4 Cor(1S)	1.999068420	-	-10.057065152
83	C4 Val(2S)	0.944043586	-	-0.186044294
84	C4 Ryd(3S)	0.001444650	-	1.021927583
85	C4 Ryd(4S)	0.000061978	-	1.241088785
86	C4 Ryd(5S)	0.000014719	-	21.235884893
87	C4 Val(2p)	0.980972683	-	-0.134153197
88	C4 Ryd(4p)	0.001010891	-	0.502766905
89	C4 Ryd(3p)	0.000373261	-	0.298238921
90	C4 Ryd(5p)	0.000018899	-	2.744695265
91	C4 Val(2p)	1.129971504	-	-0.076923703
92	C4 Ryd(4p)	0.005411881	-	1.020736964
93	C4 Ryd(3p)	0.000313078	-	0.440074444
94	C4 Ryd(5p)	0.000113230	-	3.384548733
95	C4 Val(2p)	1.089924498	-	-0.078025010
96	C4 Ryd(4p)	0.004429749	-	0.948742760
97	C4 Ryd(3p)	0.000341844	-	0.555513453
98	C4 Ryd(5p)	0.000147617	-	3.388539689
99	C4 Ryd(3d)	0.000359916	-	1.338732418
100	C4 Ryd(4d)	0.000060099	-	2.978612163
101	C4 Ryd(3d)	0.000292025	-	1.374522455
102	C4 Ryd(4d)	0.000128319	-	3.005944943
103	C4 Ryd(3d)	0.000776844	-	2.123803260
104	C4 Ryd(4d)	0.000806151	-	3.579301671
105	C4 Ryd(3d)	0.001334127	-	1.742210927
106	C4 Ryd(4d)	0.000165465	-	3.344119898
107	C4 Ryd(3d)	0.001008197	-	2.183992069
108	C4 Ryd(4d)	0.000227372	-	3.518779069
109	C5 Cor(1S)	1.998948346	-	-10.089981387
110	C5 Val(2S)	0.887491097	-	-0.160898175
111	C5 Ryd(4S)	0.001088746	-	1.417013636
112	C5 Ryd(3S)	0.000057158	-	1.132224013
113	C5 Ryd(5S)	0.000006709	-	20.979439797
114	C5 Val(2p)	1.066987273	-	-0.143843714
115	C5 Ryd(3p)	0.000523088	-	0.610615873
116	C5 Ryd(4p)	0.000330484	-	0.699596787
117	C5 Ryd(5p)	0.000072900	-	2.379631522
118	C5 Val(2p)	1.126833352	-	-0.106640801
119	C5 Ryd(4p)	0.002215592	-	1.218079575
120	C5 Ryd(3p)	0.000609511	-	0.743114632
121	C5 Ryd(5p)	0.000102378	-	3.049374001
122	C5 Val(2p)	1.062141151	-	-0.100784284
123	C5 Ryd(4p)	0.005568626	-	1.261639027
124	C5 Ryd(3p)	0.000179740	-	0.861472100
125	C5 Ryd(5p)	0.000153063	-	3.165481150
126	C5 Ryd(3d)	0.000061428	-	1.177577294
127	C5 Ryd(4d)	0.000365433	-	3.228086032
128	C5 Ryd(3d)	0.000298881	-	1.140662061
129	C5 Ryd(4d)	0.000308260	-	3.283085141
130	C5 Ryd(3d)	0.000983159	-	2.167967087
131	C5 Ryd(4d)	0.000736948	-	3.446791427
132	C5 Ryd(3d)	0.000960180	-	2.170502075
133	C5 Ryd(4d)	0.000404793	-	3.405517836
134	C5 Ryd(3d)	0.001076423	-	2.628320419
135	C5 Ryd(4d)	0.000745755	-	3.420989734
136	C6 Cor(1S)	1.999068420	-	-10.057065152
137	C6 Val(2S)	0.944043586	-	-0.186044294
138	C6 Ryd(3S)	0.001444650	-	1.021927608
139	C6 Ryd(4S)	0.000061978	-	1.241091664
140	C6 Ryd(5S)	0.000014719	-	21.235881989
141	C6 Val(2p)	0.980972683	-	-0.134153197
142	C6 Ryd(4p)	0.001010891	-	0.502766905
143	C6 Ryd(3p)	0.000373261	-	0.298238922
144	C6 Ryd(5p)	0.000018899	-	2.744695265
145	C6 Val(2p)	1.129971504	-	-0.076923703
146	C6 Ryd(4p)	0.005411881	-	1.020736964
147	C6 Ryd(3p)	0.000313078	-	0.440074444
148	C6 Ryd(5p)	0.000113230	-	3.384548733
149	C6 Val(2p)	1.089924498	-	-0.078025010
150	C6 Ryd(4p)	0.004429749	-	0.948742760
151	C6 Ryd(3p)	0.000341844	-	0.555513453
152	C6 Ryd(5p)	0.000147617	-	3.388539689
153	C6 Ryd(3d)	0.000359916	-	1.338732418
154	C6 Ryd(4d)	0.000060099	-	2.978612163
155	C6 Ryd(3d)	0.000292025	-	1.374522455
156	C6 Ryd(4d)	0.000128319	-	3.005944943
157	C6 Ryd(3d)	0.000776844	-	2.123803260
158	C6 Ryd(4d)	0.000806151	-	3.579301671
159	C6 Ryd(3d)	0.001334127	-	1.742210927
160	C6 Ryd(4d)	0.000165465	-	3.344119898
161	C6 Ryd(3d)	0.001008197	-	2.183992069
162	C6 Ryd(4d)	0.000227372	-	3.518779069
163	H7 Val(1S)	0.781553994	-	0.029558310
164	H7 Ryd(2S)	0.000553247	-	1.108257014
165	H7 Ryd(3S)	0.000147585	-	1.892797578
166	H7 Ryd(2p)	0.000237000	-	1.913766055
167	H7 Ryd(2p)	0.000342573	-	2.813914935
168	H7 Ryd(2p)	0.000143860	-	2.640927561
169	C8 Cor(1S)	1.998657143	-	-10.102326326
170	C8 Val(2S)	0.774144391	-	-0.116353777
171	C8 Ryd(4S)	0.002885037	-	0.964812562
172	C8 Ryd(5S)	0.000040002	-	21.189313658
173	C8 Ryd(3S)	0.000039273	-	0.748188299
174	C8 Val(2p)	0.999152649	-	-0.120500870
175	C8 Ryd(4p)	0.002181599	-	0.676837099
176	C8 Ryd(3p)	0.000223964	-	0.313840897
177	C8 Ryd(5p)	0.000054988	-	2.632718256
178	C8 Val(2p)	0.995666057	-	-0.119868876
179	C8 Ryd(4p)	0.006680315	-	0.800885907
180	C8 Ryd(3p)	0.000251817	-	0.426051174
181	C8 Ryd(5p)	0.000078793	-	2.783156824
182	C8 Val(2p)	0.991766521	-	0.038589889
183	C8 Ryd(4p)	0.001769564	-	1.225164525
184	C8 Ryd(3p)	0.000353139	-	0.315752857
185	C8 Ryd(5p)	0.000203128	-	2.887930487
186	C8 Ryd(4d)	0.000017562	-	2.283772654
187	C8 Ryd(3d)	0.000028670	-	1.888668069
188	C8 Ryd(3d)	0.002008673	-	2.511158923
189	C8 Ryd(4d)	0.000061563	-	2.830797006
190	C8 Ryd(3d)	0.001341325	-	2.966994873
191	C8 Ryd(4d)	0.000051187	-	3.069139154
192	C8 Ryd(4d)	0.000056510	-	2.326767630
193	C8 Ryd(3d)	0.000083701	-	2.139764818
194	C8 Ryd(4d)	0.000744877	-	3.494134012
195	C8 Ryd(3d)	0.000229658	-	3.374131680
196	N9 Cor(1S)	1.998787413	-	-14.290765210
197	N9 Val(2S)	1.062672812	-	-0.425217921
198	N9 Ryd(3S)	0.003489476	-	1.345890301
199	N9 Ryd(4S)	0.000074738	-	1.561087778
200	N9 Ryd(5S)	0.000011261	-	34.645579136
201	N9 Val(2p)	1.283147917	-	-0.263699441
202	N9 Ryd(3p)	0.000710305	-	0.606715150
203	N9 Ryd(4p)	0.000277163	-	0.648977838
204	N9 Ryd(5p)	0.000004298	-	3.745854412
205	N9 Val(2p)	1.265965067	-	-0.262580150
206	N9 Ryd(3p)	0.000492297	-	0.633944638
207	N9 Ryd(4p)	0.000277195	-	0.699033153
208	N9 Ryd(5p)	0.000006811	-	3.807312025
209	N9 Val(2p)	1.171491306	-	-0.257592434
210	N9 Ryd(4p)	0.009971980	-	1.327460861
211	N9 Ryd(3p)	0.000313267	-	0.673743696
212	N9 Ryd(5p)	0.000231061	-	4.746545978
213	N9 Ryd(3d)	0.000000997	-	1.962734254
214	N9 Ryd(4d)	0.000000771	-	3.795206622
215	N9 Ryd(3d)	0.004893558	-	2.237947673
216	N9 Ryd(4d)	0.000044881	-	4.785935763
217	N9 Ryd(3d)	0.004839030	-	2.271781540
218	N9 Ryd(4d)	0.000031183	-	4.867414314
219	N9 Ryd(3d)	0.000000538	-	1.965677117
220	N9 Ryd(4d)	0.000000640	-	3.809697325
221	N9 Ryd(3d)	0.000701246	-	3.842528377
222	N9 Ryd(4d)	0.000348339	-	5.162361779
223	O10 Cor(1S)	1.999809297	-	-18.957936796
224	O10 Val(2S)	1.745092259	-	-0.870640589
225	O10 Ryd(4S)	0.003883918	-	1.700402180
226	O10 Ryd(3S)	0.000012893	-	1.520897312
227	O10 Ryd(5S)	0.000000476	-	49.709330650
228	O10 Val(2p)	1.698551568	-	-0.281693789
229	O10 Ryd(3p)	0.004385508	-	0.642248311
230	O10 Ryd(4p)	0.000039425	-	2.021739919
231	O10 Ryd(5p)	0.000002130	-	3.710415555
232	O10 Val(2p)	1.717248181	-	-0.282479930
233	O10 Ryd(3p)	0.004068532	-	0.648620915
234	O10 Ryd(4p)	0.000049476	-	2.050575631
235	O10 Ryd(5p)	0.000002558	-	3.707223363
236	O10 Val(2p)	1.230560884	-	-0.248236261
237	O10 Ryd(3p)	0.001967713	-	0.741432080
238	O10 Ryd(4p)	0.000146109	-	2.044440848
239	O10 Ryd(5p)	0.000086122	-	4.298464226
240	O10 Ryd(3d)	0.000000022	-	1.791829504
241	O10 Ryd(4d)	0.000000009	-	6.453915699
242	O10 Ryd(3d)	0.003121847	-	2.063290011
243	O10 Ryd(4d)	0.000082383	-	6.835576760
244	O10 Ryd(3d)	0.003116346	-	2.076950443
245	O10 Ryd(4d)	0.000084920	-	6.850877176
246	O10 Ryd(3d)	0.000000017	-	1.792419835
247	O10 Ryd(4d)	0.000000002	-	6.454577978
248	O10 Ryd(3d)	0.001452613	-	2.839303416
249	O10 Ryd(4d)	0.000168260	-	7.161634329
250	H11 Val(1S)	0.781553994	-	0.029558310
251	H11 Ryd(2S)	0.000553247	-	1.108257014
252	H11 Ryd(3S)	0.000147585	-	1.892797578
253	H11 Ryd(2p)	0.000237000	-	1.913766055
254	H11 Ryd(2p)	0.000342573	-	2.813914935
255	H11 Ryd(2p)	0.000143860	-	2.640927561
256	H12 Val(1S)	0.786256306	-	0.030111032
257	H12 Ryd(2S)	0.000473634	-	1.012908800
258	H12 Ryd(3S)	0.000148145	-	2.002095922
259	H12 Ryd(2p)	0.000203886	-	1.898225525
260	H12 Ryd(2p)	0.000319174	-	2.790712904
261	H12 Ryd(2p)	0.000137793	-	2.623495080
262	H13 Val(1S)	0.788533456	-	0.030147655
263	H13 Ryd(2S)	0.000445034	-	1.007402500
264	H13 Ryd(3S)	0.000151921	-	1.997831900
265	H13 Ryd(2p)	0.000198464	-	1.898448849
266	H13 Ryd(2p)	0.000048670	-	2.533718506
267	H13 Ryd(2p)	0.000411003	-	2.868536354
268	H14 Val(1S)	0.786256306	-	0.030111032
269	H14 Ryd(2S)	0.000473634	-	1.012908799
270	H14 Ryd(3S)	0.000148145	-	2.002095923
271	H14 Ryd(2p)	0.000203886	-	1.898225525
272	H14 Ryd(2p)	0.000319174	-	2.790712904
273	H14 Ryd(2p)	0.000137793	-	2.623495080

Natural Hybrid Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(35.77%)p1.79(64.12%)d0.00(0.11%)	0.999996095	-	-0.086489943
2	BD(1)C2(C1) 2s(35.63%)p1.80(64.26%)d0.00(0.11%)	0.995439779	-	-0.084202139
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.989567789	-	-0.132113620
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.981725128	-	-0.131786460
5	BD(1)C1(C6) 1s(35.62%)p1.80(64.27%)d0.00(0.12%)	0.991563086	-	-0.082967109
6	BD(1)C6(C1) 6s(36.32%)p1.75(63.57%)d0.00(0.11%)	1.001552171	-	-0.086861847
7	BD(1)C1(H14) 1s(28.49%)p2.51(71.46%)d0.00(0.04%)	1.205384509	-	-0.153034538
8	BD(1)H14(C1) 14s(99.96%)p0.00(0.04%)	0.786607849	-	0.032090899
9	BD(1)C2(C3) 2s(35.63%)p1.80(64.26%)d0.00(0.11%)	0.995439779	-	-0.084202139
10	BD(1)C3(C2) 3s(35.77%)p1.79(64.12%)d0.00(0.11%)	0.999996095	-	-0.086489943
11	BD(1)C2(H13) 2s(28.63%)p2.49(71.33%)d0.00(0.05%)	1.204402425	-	-0.152476274
12	BD(1)H13(C2) 13s(99.96%)p0.00(0.04%)	0.788893615	-	0.032140680
13	BD(1)C3(C4) 3s(35.62%)p1.80(64.27%)d0.00(0.12%)	0.991563086	-	-0.082967109
14	BD(1)C4(C3) 4s(36.32%)p1.75(63.57%)d0.00(0.11%)	1.001552171	-	-0.086861847
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.989585055	-	-0.132223271
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.981747906	-	-0.134663477
17	BD(1)C3(H12) 3s(28.49%)p2.51(71.46%)d0.00(0.04%)	1.205384509	-	-0.153034538
18	BD(1)H12(C3) 12s(99.96%)p0.00(0.04%)	0.786607849	-	0.032090899
19	BD(1)C4(C5) 4s(34.72%)p1.88(65.15%)d0.00(0.13%)	0.959163405	-	-0.077569667
20	BD(1)C5(C4) 5s(35.54%)p1.81(64.39%)d0.00(0.07%)	1.036763341	-	-0.115684556
21	BD(1)C4(H11) 4s(28.83%)p2.47(71.13%)d0.00(0.05%)	1.209965644	-	-0.158541200
22	BD(1)H11(C4) 11s(99.95%)p0.00(0.05%)	0.781928544	-	0.031702707
23	BD(1)C5(C6) 5s(35.54%)p1.81(64.39%)d0.00(0.07%)	1.036763341	-	-0.115684556
24	BD(1)C6(C5) 6s(34.72%)p1.88(65.15%)d0.00(0.13%)	0.959163405	-	-0.077569667
25	BD(2)C5(C6) 5s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.067209413	-	-0.143573606
26	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.981677321	-	-0.134235552
27	BD(1)C5(C8) 5s(28.78%)p2.47(71.15%)d0.00(0.07%)	1.005879511	-	-0.125040701
28	BD(1)C8(C5) 8s(56.96%)p0.76(43.02%)d0.00(0.02%)	0.990041751	-	-0.141868068
29	BD(1)C6(H7) 6s(28.83%)p2.47(71.13%)d0.00(0.05%)	1.209965644	-	-0.158541200
30	BD(1)H7(C6) 7s(99.95%)p0.00(0.05%)	0.781928544	-	0.031702707
31	BD(1)C8(N9) 8s(43.03%)p1.32(56.88%)d0.00(0.09%)	0.780000969	-	0.090743533
32	BD(1)N9(C8) 9s(58.68%)p0.70(41.29%)d0.00(0.03%)	1.236098103	-	-0.337805708
33	BD(2)C8(N9) 8s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.996626427	-	-0.115884290
34	BD(2)N9(C8) 9s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.265859395	-	-0.261374723
35	BD(3)C8(N9) 8s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.999859803	-	-0.114753772
36	BD(3)N9(C8) 9s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.283141440	-	-0.262574829
37	BD(1)N9(O10) 9s(41.16%)p1.43(58.77%)d0.00(0.06%)	1.005480200	-	-0.328700202
38	BD(1)O10(N9) 10s(24.35%)p3.10(75.51%)d0.01(0.15%)	0.999774905	-	-0.308895164
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999148098	-	-10.053180833
40	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999152422	-	-10.053879135
41	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999148098	-	-10.053180833
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999070607	-	-10.057245991
43	CR(1)C5 s(100.00%)	1.998947969	-	-10.090329759
44	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999070607	-	-10.057245991
45	CR(1)C8 s(100.00%)p0.00(0.00%)	1.998658308	-	-10.102979235
46	CR(1)N9 s(100.00%)p0.00(0.00%)	1.998791224	-	-14.290903283
47	CR(1)O10 s(100.00%)p0.00(0.00%)	1.999808503	-	-18.958931966
48	LP(1)O10 s(75.91%)p0.32(24.09%)d0.00(0.00%)	1.982787274	-	-0.790274431
49	LP(2)O10 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.720528505	-	-0.283686545
50	LP(3)O10 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.701841034	-	-0.282901713
51	RY*(1)C1 s(0.60%)p99.99(89.87%)d15.90(9.53%)	0.006584972	-	1.252271613
52	RY*(2)C1 s(0.05%)p99.99(99.50%)d9.90(0.46%)	0.002176843	-	1.324455478
53	RY*(3)C1 s(0.00%)p1.00(74.49%)d0.34(25.51%)	0.000768228	-	0.505856413
54	RY*(4)C1 s(49.34%)p0.18(8.87%)d0.85(41.79%)	0.000688199	-	1.771746921
55	RY*(5)C1 s(3.79%)p11.00(41.75%)d14.35(54.45%)	0.000623209	-	1.675267260
56	RY*(6)C1 s(0.00%)p1.00(2.23%)d43.83(97.77%)	0.000363904	-	2.816726971
57	RY*(7)C1 s(52.80%)p0.25(13.16%)d0.64(34.03%)	0.000177888	-	2.527027765
58	RY*(8)C1 s(26.89%)p0.18(4.90%)d2.54(68.21%)	0.000115596	-	1.548277506
59	RY*(9)C1 s(22.54%)p1.74(39.27%)d1.69(38.18%)	0.000058169	-	1.809957747
60	RY*(10)C1 s(8.73%)p6.79(59.31%)d3.66(31.95%)	0.000038241	-	2.615286111
61	RY*(11)C1 s(12.88%)p0.63(8.16%)d6.13(78.96%)	0.000014769	-	2.981545661
62	RY*(12)C1 s(6.76%)p8.07(54.54%)d5.73(38.70%)	0.000008102	-	2.326939924
63	RY*(13)C1 s(0.00%)p1.00(16.32%)d5.13(83.68%)	0.000004484	-	1.154949517
64	RY*(14)C1 s(0.00%)p1.00(7.16%)d12.96(92.84%)	0.000005075	-	2.532419095
65	RY*(15)C1 s(7.32%)p7.37(53.92%)d5.30(38.76%)	0.000012655	-	2.676894850
66	RY*(16)C1 s(0.00%)p1.00(1.71%)d57.60(98.29%)	0.000010501	-	2.048072854
67	RY*(17)C1 s(0.00%)p1.00(99.61%)d0.00(0.39%)	0.000003489	-	2.769742732
68	RY*(18)C1 s(91.49%)p0.07(6.23%)d0.02(2.27%)	0.000000542	-	19.308440484
69	RY*(19)C1 s(11.29%)p5.12(57.82%)d2.74(30.89%)	0.000007451	-	2.632032788
70	RY*(20)C1 s(0.57%)p53.98(30.62%)d99.99(68.81%)	0.000008755	-	2.651820496
71	RY*(21)C1 s(0.00%)p1.00(98.52%)d0.02(1.48%)	0.000005924	-	0.388755103
72	RY*(22)C1 s(5.05%)p6.38(32.21%)d12.42(62.74%)	0.000007232	-	2.263914263
73	RY*(1)C2 s(1.24%)p73.04(90.27%)d6.88(8.50%)	0.006529665	-	1.255350465
74	RY*(2)C2 s(0.00%)p1.00(99.26%)d0.01(0.74%)	0.002180669	-	1.342076489
75	RY*(3)C2 s(0.00%)p1.00(80.41%)d0.24(19.59%)	0.001006026	-	0.427471618
76	RY*(4)C2 s(45.59%)p0.06(2.64%)d1.14(51.76%)	0.000754912	-	1.758604143
77	RY*(5)C2 s(0.00%)p1.00(47.95%)d1.09(52.05%)	0.000703852	-	1.367540442
78	RY*(6)C2 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000354980	-	2.993509805
79	RY*(7)C2 s(50.21%)p0.30(15.02%)d0.69(34.77%)	0.000162365	-	2.452667706
80	RY*(8)C2 s(40.11%)p0.14(5.75%)d1.35(54.14%)	0.000127242	-	1.289043895
81	RY*(9)C2 s(0.00%)p1.00(76.45%)d0.31(23.55%)	0.000050453	-	2.800399490
82	RY*(10)C2 s(11.13%)p4.99(55.52%)d3.00(33.35%)	0.000032866	-	2.561562563
83	RY*(11)C2 s(0.00%)p1.00(29.82%)d2.35(70.18%)	0.000012732	-	2.874073287
84	RY*(12)C2 s(7.92%)p10.73(84.97%)d0.90(7.11%)	0.000007602	-	2.897346075
85	RY*(13)C2 s(25.85%)p0.43(11.03%)d2.44(63.12%)	0.000011169	-	2.322633798
86	RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.441781566
87	RY*(15)C2 s(0.00%)p1.00(17.61%)d4.68(82.39%)	0.000001321	-	1.236725379
88	RY*(16)C2 s(0.00%)p1.00(2.05%)d47.77(97.95%)	0.000000508	-	2.948874772
89	RY*(17)C2 s(0.00%)p1.00(46.60%)d1.15(53.40%)	0.000005629	-	1.772692028
90	RY*(18)C2 s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.000000044	-	2.768235531
91	RY*(19)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000582	-	0.384372450
92	RY*(20)C2 s(21.18%)p0.07(1.56%)d3.65(77.26%)	0.000000203	-	2.901782867
93	RY*(21)C2 s(91.47%)p0.02(1.56%)d0.08(6.97%)	0.000002030	-	19.448435936
94	RY*(22)C2 s(5.42%)p5.86(31.76%)d11.58(62.82%)	0.000001454	-	2.326178253
95	RY*(1)C3 s(0.60%)p99.99(89.87%)d15.90(9.53%)	0.006584972	-	1.252271613
96	RY*(2)C3 s(0.05%)p99.99(99.50%)d9.90(0.46%)	0.002176843	-	1.324455478
97	RY*(3)C3 s(0.00%)p1.00(75.90%)d0.32(24.10%)	0.000744741	-	0.443982343
98	RY*(4)C3 s(49.34%)p0.18(8.87%)d0.85(41.79%)	0.000688199	-	1.771746872
99	RY*(5)C3 s(3.79%)p11.00(41.75%)d14.35(54.45%)	0.000623209	-	1.675267305
100	RY*(6)C3 s(0.00%)p1.00(0.94%)d99.99(99.06%)	0.000370078	-	2.880745738
101	RY*(7)C3 s(52.80%)p0.25(13.16%)d0.64(34.03%)	0.000177888	-	2.527028114
102	RY*(8)C3 s(26.89%)p0.18(4.90%)d2.54(68.21%)	0.000115596	-	1.548277561
103	RY*(9)C3 s(22.54%)p1.74(39.27%)d1.69(38.18%)	0.000058169	-	1.809958169
104	RY*(10)C3 s(8.73%)p6.79(59.31%)d3.66(31.95%)	0.000038241	-	2.615286095
105	RY*(11)C3 s(12.88%)p0.63(8.16%)d6.13(78.96%)	0.000014769	-	2.981545963
106	RY*(12)C3 s(6.76%)p8.07(54.54%)d5.73(38.70%)	0.000008102	-	2.326940886
107	RY*(13)C3 s(0.00%)p1.00(16.15%)d5.19(83.85%)	0.000004603	-	1.174635390
108	RY*(14)C3 s(0.00%)p1.00(7.37%)d12.56(92.63%)	0.000005253	-	2.506488179
109	RY*(15)C3 s(7.32%)p7.37(53.92%)d5.30(38.76%)	0.000012655	-	2.676899731
110	RY*(16)C3 s(0.00%)p1.00(1.53%)d64.33(98.47%)	0.000009813	-	2.047389213
111	RY*(17)C3 s(0.00%)p1.00(99.62%)d0.00(0.38%)	0.000003219	-	2.771982378
112	RY*(18)C3 s(91.49%)p0.07(6.23%)d0.02(2.27%)	0.000000542	-	19.308436558
113	RY*(19)C3 s(11.29%)p5.12(57.82%)d2.74(30.89%)	0.000007451	-	2.632032592
114	RY*(20)C3 s(0.57%)p53.98(30.62%)d99.99(68.81%)	0.000008755	-	2.651818732
115	RY*(21)C3 s(0.00%)p1.00(98.52%)d0.01(1.48%)	0.000006631	-	0.391409095
116	RY*(22)C3 s(5.05%)p6.38(32.21%)d12.42(62.74%)	0.000007232	-	2.263913199
117	RY*(1)C4 s(0.19%)p99.99(89.72%)d52.68(10.09%)	0.005845585	-	1.290096957
118	RY*(2)C4 s(0.31%)p99.99(98.56%)d3.60(1.13%)	0.001983574	-	1.132457366
119	RY*(3)C4 s(0.00%)p1.00(81.20%)d0.23(18.80%)	0.000877873	-	0.436737068
120	RY*(4)C4 s(51.31%)p0.09(4.40%)d0.86(44.30%)	0.000863931	-	1.695511357
121	RY*(5)C4 s(24.92%)p1.15(28.71%)d1.86(46.37%)	0.000466724	-	1.316933473
122	RY*(6)C4 s(0.00%)p1.00(0.38%)d99.99(99.62%)	0.000400379	-	2.614705694
123	RY*(7)C4 s(7.82%)p5.60(43.84%)d6.18(48.33%)	0.000360551	-	2.268955822
124	RY*(8)C4 s(0.00%)p1.00(45.39%)d1.20(54.61%)	0.000189202	-	1.029039939
125	RY*(9)C4 s(9.01%)p5.27(47.47%)d4.83(43.51%)	0.000152804	-	2.779338025
126	RY*(10)C4 s(16.64%)p3.65(60.79%)d1.36(22.57%)	0.000063472	-	2.904937922
127	RY*(11)C4 s(42.26%)p0.09(3.64%)d1.28(54.10%)	0.000036922	-	2.331229433
128	RY*(12)C4 s(11.44%)p6.09(69.62%)d1.66(18.95%)	0.000024271	-	2.422017112
129	RY*(13)C4 s(9.17%)p3.86(35.39%)d6.04(55.44%)	0.000031089	-	2.374535219
130	RY*(14)C4 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000000417	-	2.739856825
131	RY*(15)C4 s(86.91%)p0.14(12.05%)d0.01(1.04%)	0.000001810	-	18.826156158
132	RY*(16)C4 s(0.00%)p1.00(13.72%)d6.29(86.28%)	0.000000034	-	2.040578492
133	RY*(17)C4 s(0.86%)p41.13(35.23%)d74.61(63.91%)	0.000007486	-	3.031405323
134	RY*(18)C4 s(0.00%)p1.00(60.16%)d0.66(39.84%)	0.000000282	-	0.563071748
135	RY*(19)C4 s(0.00%)p1.00(98.89%)d0.01(1.11%)	0.000000000	-	2.820033585
136	RY*(20)C4 s(2.38%)p3.73(8.90%)d37.20(88.72%)	0.000003993	-	3.290955267
137	RY*(21)C4 s(11.91%)p3.46(41.21%)d3.94(46.89%)	0.000006968	-	1.683375428
138	RY*(22)C4 s(24.99%)p0.83(20.63%)d2.18(54.38%)	0.000003905	-	2.363519879
139	RY*(1)C5 s(1.86%)p47.72(88.64%)d5.12(9.51%)	0.005615281	-	1.390225598
140	RY*(2)C5 s(0.00%)p1.00(92.15%)d0.09(7.85%)	0.001964200	-	1.416841937
141	RY*(3)C5 s(0.00%)p1.00(36.76%)d1.72(63.24%)	0.001781033	-	2.520322359
142	RY*(4)C5 s(48.28%)p0.26(12.58%)d0.81(39.14%)	0.001242706	-	2.414269864
143	RY*(5)C5 s(0.00%)p1.00(60.55%)d0.65(39.45%)	0.000824706	-	1.111609524
144	RY*(6)C5 s(48.96%)p0.07(3.50%)d0.97(47.54%)	0.000814792	-	1.507142869
145	RY*(7)C5 s(0.00%)p1.00(3.15%)d30.77(96.85%)	0.000512105	-	2.492196861
146	RY*(8)C5 s(0.00%)p1.00(32.46%)d2.08(67.54%)	0.000397151	-	2.110339829
147	RY*(9)C5 s(18.54%)p2.53(46.83%)d1.87(34.63%)	0.000156245	-	3.457433260
148	RY*(10)C5 s(4.79%)p5.05(24.18%)d14.82(71.03%)	0.000112374	-	2.300827448
149	RY*(11)C5 s(0.00%)p1.00(15.20%)d5.58(84.80%)	0.000090532	-	2.076591252
150	RY*(12)C5 s(1.30%)p16.63(21.55%)d59.53(77.15%)	0.000068883	-	3.022240582
151	RY*(13)C5 s(0.00%)p1.00(65.70%)d0.52(34.30%)	0.000053173	-	2.578255941
152	RY*(14)C5 s(25.86%)p2.26(58.48%)d0.61(15.66%)	0.000017302	-	1.530982035
153	RY*(15)C5 s(0.00%)p1.00(90.21%)d0.11(9.79%)	0.000015072	-	2.026074938
154	RY*(16)C5 s(52.53%)p0.71(37.15%)d0.20(10.32%)	0.000015188	-	2.127551661
155	RY*(17)C5 s(0.00%)p1.00(95.96%)d0.04(4.04%)	0.000004014	-	2.657993833
156	RY*(18)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.880287794
157	RY*(19)C5 s(93.70%)p0.06(5.38%)d0.01(0.92%)	0.000000598	-	19.232852253
158	RY*(20)C5 s(4.32%)p0.40(1.74%)d21.74(93.94%)	0.000001186	-	3.454749438
159	RY*(21)C5 s(0.00%)p1.00(34.95%)d1.86(65.05%)	0.000000043	-	0.906450720
160	RY*(22)C5 s(0.00%)p1.00(72.95%)d0.37(27.05%)	0.000000315	-	1.360106042
161	RY*(1)C6 s(0.19%)p99.99(89.72%)d52.68(10.09%)	0.005845585	-	1.290096957
162	RY*(2)C6 s(0.31%)p99.99(98.56%)d3.60(1.13%)	0.001983574	-	1.132457366
163	RY*(3)C6 s(0.00%)p1.00(79.48%)d0.26(20.52%)	0.000943720	-	0.544207078
164	RY*(4)C6 s(51.31%)p0.09(4.40%)d0.86(44.30%)	0.000863931	-	1.695511409
165	RY*(5)C6 s(24.92%)p1.15(28.71%)d1.86(46.37%)	0.000466724	-	1.316933457
166	RY*(6)C6 s(0.00%)p1.00(2.15%)d45.55(97.85%)	0.000407743	-	2.419259172
167	RY*(7)C6 s(7.82%)p5.60(43.84%)d6.18(48.33%)	0.000360551	-	2.268955834
168	RY*(8)C6 s(0.00%)p1.00(45.34%)d1.21(54.66%)	0.000186577	-	1.116815818
169	RY*(9)C6 s(9.01%)p5.27(47.47%)d4.83(43.51%)	0.000152804	-	2.779337858
170	RY*(10)C6 s(16.64%)p3.65(60.79%)d1.36(22.57%)	0.000063472	-	2.904939111
171	RY*(11)C6 s(42.26%)p0.09(3.64%)d1.28(54.10%)	0.000036922	-	2.331194137
172	RY*(12)C6 s(11.44%)p6.09(69.61%)d1.66(18.95%)	0.000024271	-	2.422001076
173	RY*(13)C6 s(9.17%)p3.86(35.39%)d6.04(55.44%)	0.000031088	-	2.374594879
174	RY*(14)C6 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.000000419	-	2.741571996
175	RY*(15)C6 s(86.91%)p0.14(12.06%)d0.01(1.03%)	0.000001810	-	18.826782285
176	RY*(16)C6 s(0.00%)p1.00(12.73%)d6.85(87.27%)	0.000000029	-	2.053128963
177	RY*(17)C6 s(0.86%)p41.14(35.23%)d74.62(63.91%)	0.000007486	-	3.031376041
178	RY*(18)C6 s(0.00%)p1.00(61.14%)d0.64(38.86%)	0.000000285	-	0.548701337
179	RY*(19)C6 s(0.00%)p1.00(98.88%)d0.01(1.12%)	0.000000000	-	2.819911060
180	RY*(20)C6 s(2.38%)p3.73(8.90%)d37.23(88.72%)	0.000003992	-	3.291021010
181	RY*(21)C6 s(11.91%)p3.46(41.21%)d3.94(46.88%)	0.000006969	-	1.683280800
182	RY*(22)C6 s(24.99%)p0.83(20.63%)d2.18(54.38%)	0.000003905	-	2.362942522
183	RY*(1)H7 s(99.21%)p0.01(0.79%)	0.000557542	-	1.151272960
184	RY*(2)H7 s(0.00%)p1.00(100.00%)	0.000237000	-	1.913766055
185	RY*(3)H7 s(93.32%)p0.07(6.68%)	0.000155445	-	2.057889947
186	RY*(4)H7 s(4.72%)p20.20(95.28%)	0.000050536	-	2.654838629
187	RY*(5)H7 s(2.81%)p34.62(97.19%)	0.000049192	-	2.589751154
188	RY*(1)C8 s(0.00%)p1.00(99.11%)d0.01(0.89%)	0.006797851	-	0.826922928
189	RY*(2)C8 s(0.00%)p1.00(97.58%)d0.02(2.42%)	0.002554183	-	0.660091123
190	RY*(3)C8 s(0.00%)p1.00(5.82%)d16.19(94.18%)	0.001267578	-	2.289424988
191	RY*(4)C8 s(81.88%)p0.17(14.13%)d0.05(3.99%)	0.001200626	-	1.133614020
192	RY*(5)C8 s(7.10%)p11.71(83.19%)d1.37(9.71%)	0.000737798	-	1.644927119
193	RY*(6)C8 s(0.00%)p1.00(51.16%)d0.95(48.84%)	0.000443785	-	1.931381905
194	RY*(7)C8 s(0.00%)p1.00(41.49%)d1.41(58.51%)	0.000198210	-	1.943802621
195	RY*(8)C8 s(20.54%)p0.57(11.77%)d3.30(67.68%)	0.000148519	-	8.024584290
196	RY*(9)C8 s(7.67%)p7.70(59.07%)d4.34(33.26%)	0.000076299	-	1.697299663
197	RY*(10)C8 s(41.39%)p1.36(56.23%)d0.06(2.38%)	0.000071327	-	2.467598382
198	RY*(11)C8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000046232	-	0.933588935
199	RY*(12)C8 s(19.11%)p1.23(23.59%)d3.00(57.31%)	0.000024660	-	2.920516557
200	RY*(13)C8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	3.238851788
201	RY*(14)C8 s(0.00%)p1.00(95.83%)d0.04(4.17%)	0.000001574	-	0.391390266
202	RY*(15)C8 s(0.00%)p1.00(98.63%)d0.01(1.37%)	0.000002082	-	2.736362406
203	RY*(16)C8 s(0.00%)p1.00(2.04%)d48.12(97.96%)	0.000000178	-	2.887589315
204	RY*(17)C8 s(0.00%)p1.00(98.89%)d0.01(1.11%)	0.000000122	-	2.731109391
205	RY*(18)C8 s(0.00%)p1.00(9.74%)d9.26(90.26%)	0.000001139	-	2.603773485
206	RY*(19)C8 s(15.52%)p0.06(0.93%)d5.38(83.54%)	0.000001094	-	4.945316728
207	RY*(20)C8 s(49.49%)p0.94(46.69%)d0.08(3.82%)	0.000003700	-	0.728885799
208	RY*(21)C8 s(54.96%)p0.02(1.07%)d0.80(43.98%)	0.000004878	-	11.456988108
209	RY*(22)C8 s(2.36%)p1.46(3.43%)d39.96(94.21%)	0.000003015	-	3.620243419
210	RY*(1)N9 s(1.00%)p98.53(98.50%)d0.50(0.50%)	0.006286161	-	1.479174506
211	RY*(2)N9 s(0.00%)p1.00(9.38%)d9.66(90.62%)	0.005675297	-	2.049950219
212	RY*(3)N9 s(0.00%)p1.00(8.28%)d11.08(91.72%)	0.005625904	-	2.006687241
213	RY*(4)N9 s(90.84%)p0.07(6.65%)d0.03(2.51%)	0.001332292	-	1.577045521
214	RY*(5)N9 s(0.00%)p1.00(90.00%)d0.11(10.00%)	0.000304671	-	1.109157564
215	RY*(6)N9 s(0.00%)p1.00(89.86%)d0.11(10.14%)	0.000054548	-	0.790212550
216	RY*(7)N9 s(9.89%)p5.79(57.29%)d3.32(32.81%)	0.000051916	-	2.946168068
217	RY*(8)N9 s(91.48%)p0.04(3.97%)d0.05(4.55%)	0.000019726	-	3.616934135
218	RY*(9)N9 s(6.86%)p11.71(80.34%)d1.87(12.80%)	0.000016327	-	4.335180998
219	RY*(10)N9 s(0.00%)p1.00(6.39%)d14.65(93.61%)	0.000016662	-	4.755956677
220	RY*(11)N9 s(3.66%)p8.36(30.61%)d17.95(65.73%)	0.000015355	-	3.625449839
221	RY*(12)N9 s(94.10%)p0.03(3.17%)d0.03(2.73%)	0.000000794	-	30.624452266
222	RY*(13)N9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000997	-	1.962734254
223	RY*(14)N9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000771	-	3.795206622
224	RY*(15)N9 s(0.00%)p1.00(96.42%)d0.04(3.58%)	0.000004659	-	0.995233027
225	RY*(16)N9 s(0.00%)p1.00(8.75%)d10.43(91.25%)	0.000001428	-	4.558850931
226	RY*(17)N9 s(0.00%)p1.00(98.03%)d0.02(1.97%)	0.000001023	-	3.686927769
227	RY*(18)N9 s(0.00%)p1.00(93.10%)d0.07(6.90%)	0.000004672	-	0.600068721
228	RY*(19)N9 s(0.29%)p2.63(0.77%)d99.99(98.94%)	0.000000187	-	1.985425737
229	RY*(20)N9 s(0.27%)p3.41(0.93%)d99.99(98.80%)	0.000000226	-	3.859241615
230	RY*(21)N9 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.000000006	-	3.749541769
231	RY*(22)N9 s(1.75%)p10.10(17.72%)d45.92(80.53%)	0.000001565	-	5.015333292
232	RY*(1)O10 s(0.00%)p1.00(95.70%)d0.04(4.30%)	0.004339110	-	0.788549675
233	RY*(2)O10 s(0.00%)p1.00(95.94%)d0.04(4.06%)	0.004038828	-	0.823176370
234	RY*(3)O10 s(90.72%)p0.07(6.80%)d0.03(2.48%)	0.000672097	-	1.908525835
235	RY*(4)O10 s(2.64%)p31.56(83.42%)d5.27(13.94%)	0.000114051	-	1.237110525
236	RY*(5)O10 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	-	1.990813106
237	RY*(6)O10 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000001996	-	3.707564762
238	RY*(7)O10 s(99.89%)p0.00(0.09%)d0.00(0.02%)	0.000000074	-	49.731925032
239	RY*(8)O10 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000236	-	1.999135946
240	RY*(9)O10 s(0.00%)p1.00(100.00%)	0.000000471	-	3.697311599
241	RY*(10)O10 s(97.58%)p0.02(2.19%)d0.00(0.23%)	0.000006031	-	1.532486665
242	RY*(11)O10 s(0.21%)p99.99(98.93%)d4.00(0.86%)	0.000004550	-	1.776433380
243	RY*(12)O10 s(5.49%)p17.21(94.49%)d0.00(0.02%)	0.000007224	-	4.376425752
244	RY*(13)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000022	-	1.791829504
245	RY*(14)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000009	-	6.453915699
246	RY*(15)O10 s(0.00%)p1.00(3.39%)d28.46(96.61%)	0.000000297	-	2.037165875
247	RY*(16)O10 s(0.00%)p1.00(1.08%)d91.45(98.92%)	0.000000424	-	6.750385061
248	RY*(17)O10 s(0.00%)p1.00(2.99%)d32.47(97.01%)	0.000001529	-	2.059119510
249	RY*(18)O10 s(0.00%)p1.00(1.24%)d79.40(98.76%)	0.000000445	-	6.756710717
250	RY*(19)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000008	-	1.792419883
251	RY*(20)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000002	-	6.454577546
252	RY*(21)O10 s(2.70%)p5.34(14.43%)d30.65(82.87%)	0.000005681	-	2.327144272
253	RY*(22)O10 s(0.51%)p0.10(0.05%)d99.99(99.44%)	0.000000164	-	7.107141880
254	RY*(1)H11 s(99.21%)p0.01(0.79%)	0.000557542	-	1.151272960
255	RY*(2)H11 s(0.00%)p1.00(100.00%)	0.000237000	-	1.913766055
256	RY*(3)H11 s(93.32%)p0.07(6.68%)	0.000155445	-	2.057889947
257	RY*(4)H11 s(4.72%)p20.20(95.28%)	0.000050536	-	2.654838629
258	RY*(5)H11 s(2.81%)p34.62(97.19%)	0.000049192	-	2.589751154
259	RY*(1)H12 s(98.02%)p0.02(1.98%)	0.000482392	-	1.121067338
260	RY*(2)H12 s(0.00%)p1.00(100.00%)	0.000203886	-	1.898225525
261	RY*(3)H12 s(93.85%)p0.07(6.15%)	0.000156489	-	2.133968615
262	RY*(4)H12 s(0.14%)p99.99(99.86%)	0.000053205	-	2.534524670
263	RY*(5)H12 s(8.04%)p11.44(91.96%)	0.000035118	-	2.637672215
264	RY*(1)H13 s(97.46%)p0.03(2.54%)	0.000455611	-	1.140246518
265	RY*(2)H13 s(0.00%)p1.00(100.00%)	0.000198464	-	1.898448849
266	RY*(3)H13 s(94.39%)p0.06(5.61%)	0.000160130	-	2.127960929
267	RY*(4)H13 s(0.00%)p1.00(100.00%)	0.000048670	-	2.533718506
268	RY*(5)H13 s(8.20%)p11.20(91.80%)	0.000032058	-	2.603570282
269	RY*(1)H14 s(98.02%)p0.02(1.98%)	0.000482392	-	1.121067338
270	RY*(2)H14 s(0.00%)p1.00(100.00%)	0.000203886	-	1.898225525
271	RY*(3)H14 s(93.85%)p0.07(6.15%)	0.000156489	-	2.133968615
272	RY*(4)H14 s(0.14%)p99.99(99.86%)	0.000053205	-	2.534524670
273	RY*(5)H14 s(8.04%)p11.44(91.96%)	0.000035118	-	2.637672215

Natural Bond Orbitals


Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1, 2	1.979330929	-	-0.720686321
2	BD(2)C1-C2	3, 4	1.642919753	-	-0.272503697
3	BD(1)C1-C6	5, 6	1.977920325	-	-0.725181083
4	BD(1)C1-H14	7, 8	1.978303344	-	-0.536409858
5	BD(1)C2-C3	9, 10	1.979330929	-	-0.720686321
6	BD(1)C2-H13	11, 12	1.979562325	-	-0.536958401
7	BD(1)C3-C4	13, 14	1.977920325	-	-0.725181083
8	BD(2)C3-C4	15, 16	1.664124623	-	-0.275430297
9	BD(1)C3-H12	17, 18	1.978303343	-	-0.536409858
10	BD(1)C4-C5	19, 20	1.968784531	-	-0.720912400
11	BD(1)C4-H11	21, 22	1.979381084	-	-0.540176676
12	BD(1)C5-C6	23, 24	1.968784530	-	-0.720912399
13	BD(2)C5-C6	25, 26	1.645234123	-	-0.278258843
14	BD(1)C5-C8	27, 28	1.973351023	-	-0.732154002
15	BD(1)C6-H7	29, 30	1.979381084	-	-0.540176676
16	BD(1)C8-N9	31, 32	1.988291402	-	-1.085423434
17	BD(2)C8-N9	33, 34	1.983001535	-	-0.412181923
18	BD(3)C8-N9	35, 36	1.954430568	-	-0.412472183
19	BD(1)N9-O10	37, 38	1.997312233	-	-1.103988868
20	CR(1)C1	39	1.999148098	-	-10.053180833
21	CR(1)C2	40	1.999152422	-	-10.053879135
22	CR(1)C3	41	1.999148098	-	-10.053180833
23	CR(1)C4	42	1.999070607	-	-10.057245991
24	CR(1)C5	43	1.998947969	-	-10.090329759
25	CR(1)C6	44	1.999070607	-	-10.057245991
26	CR(1)C8	45	1.998658308	-	-10.102979235
27	CR(1)N9	46	1.998791224	-	-14.290903283
28	CR(1)O10	47	1.999808502	-	-18.958931956
29	LP(1)O10	48	1.982787273	-	-0.790274431
30	LP(2)O10	49	1.720528505	-	-0.283686545
31	LP(3)O10	50	1.701841034	-	-0.282901713
32	RY*(1)C1	51	0.006584972	-	1.252271613
33	RY*(2)C1	52	0.002176843	-	1.324455478
34	RY*(3)C1	53	0.000768228	-	0.505856413
35	RY*(4)C1	54	0.000688199	-	1.771746921
36	RY*(5)C1	55	0.000623209	-	1.675267260
37	RY*(6)C1	56	0.000363904	-	2.816726971
38	RY*(7)C1	57	0.000177888	-	2.527027765
39	RY*(8)C1	58	0.000115596	-	1.548277506
40	RY*(9)C1	59	0.000058169	-	1.809957747
41	RY*(10)C1	60	0.000038241	-	2.615286111
42	RY*(11)C1	61	0.000014769	-	2.981545661
43	RY*(12)C1	62	0.000008102	-	2.326939924
44	RY*(13)C1	63	0.000004484	-	1.154949517
45	RY*(14)C1	64	0.000005075	-	2.532419095
46	RY*(15)C1	65	0.000012655	-	2.676894850
47	RY*(16)C1	66	0.000010501	-	2.048072854
48	RY*(17)C1	67	0.000003489	-	2.769742732
49	RY*(18)C1	68	0.000000542	-	19.308440484
50	RY*(19)C1	69	0.000007451	-	2.632032788
51	RY*(20)C1	70	0.000008755	-	2.651820496
52	RY*(21)C1	71	0.000005924	-	0.388755103
53	RY*(22)C1	72	0.000007232	-	2.263914263
54	RY*(1)C2	73	0.006529665	-	1.255350465
55	RY*(2)C2	74	0.002180669	-	1.342076489
56	RY*(3)C2	75	0.001006026	-	0.427471618
57	RY*(4)C2	76	0.000754912	-	1.758604143
58	RY*(5)C2	77	0.000703852	-	1.367540442
59	RY*(6)C2	78	0.000354980	-	2.993509805
60	RY*(7)C2	79	0.000162365	-	2.452667706
61	RY*(8)C2	80	0.000127242	-	1.289043895
62	RY*(9)C2	81	0.000050453	-	2.800399490
63	RY*(10)C2	82	0.000032866	-	2.561562563
64	RY*(11)C2	83	0.000012732	-	2.874073287
65	RY*(12)C2	84	0.000007602	-	2.897346075
66	RY*(13)C2	85	0.000011169	-	2.322633798
67	RY*(14)C2	86	-0.000000000	-	1.441781566
68	RY*(15)C2	87	0.000001321	-	1.236725379
69	RY*(16)C2	88	0.000000508	-	2.948874772
70	RY*(17)C2	89	0.000005629	-	1.772692028
71	RY*(18)C2	90	0.000000044	-	2.768235531
72	RY*(19)C2	91	0.000000582	-	0.384372450
73	RY*(20)C2	92	0.000000203	-	2.901782867
74	RY*(21)C2	93	0.000002030	-	19.448435936
75	RY*(22)C2	94	0.000001454	-	2.326178253
76	RY*(1)C3	95	0.006584972	-	1.252271613
77	RY*(2)C3	96	0.002176843	-	1.324455478
78	RY*(3)C3	97	0.000744741	-	0.443982343
79	RY*(4)C3	98	0.000688199	-	1.771746872
80	RY*(5)C3	99	0.000623209	-	1.675267305
81	RY*(6)C3	100	0.000370078	-	2.880745738
82	RY*(7)C3	101	0.000177888	-	2.527028114
83	RY*(8)C3	102	0.000115596	-	1.548277561
84	RY*(9)C3	103	0.000058169	-	1.809958169
85	RY*(10)C3	104	0.000038241	-	2.615286095
86	RY*(11)C3	105	0.000014769	-	2.981545963
87	RY*(12)C3	106	0.000008102	-	2.326940886
88	RY*(13)C3	107	0.000004603	-	1.174635390
89	RY*(14)C3	108	0.000005253	-	2.506488179
90	RY*(15)C3	109	0.000012655	-	2.676899731
91	RY*(16)C3	110	0.000009813	-	2.047389213
92	RY*(17)C3	111	0.000003219	-	2.771982378
93	RY*(18)C3	112	0.000000542	-	19.308436558
94	RY*(19)C3	113	0.000007451	-	2.632032592
95	RY*(20)C3	114	0.000008755	-	2.651818732
96	RY*(21)C3	115	0.000006631	-	0.391409095
97	RY*(22)C3	116	0.000007232	-	2.263913199
98	RY*(1)C4	117	0.005845585	-	1.290096957
99	RY*(2)C4	118	0.001983574	-	1.132457366
100	RY*(3)C4	119	0.000877873	-	0.436737068
101	RY*(4)C4	120	0.000863931	-	1.695511357
102	RY*(5)C4	121	0.000466724	-	1.316933473
103	RY*(6)C4	122	0.000400379	-	2.614705694
104	RY*(7)C4	123	0.000360551	-	2.268955822
105	RY*(8)C4	124	0.000189202	-	1.029039939
106	RY*(9)C4	125	0.000152804	-	2.779338025
107	RY*(10)C4	126	0.000063472	-	2.904937922
108	RY*(11)C4	127	0.000036922	-	2.331229433
109	RY*(12)C4	128	0.000024271	-	2.422017112
110	RY*(13)C4	129	0.000031089	-	2.374535219
111	RY*(14)C4	130	0.000000417	-	2.739856825
112	RY*(15)C4	131	0.000001810	-	18.826156158
113	RY*(16)C4	132	0.000000034	-	2.040578492
114	RY*(17)C4	133	0.000007486	-	3.031405323
115	RY*(18)C4	134	0.000000282	-	0.563071748
116	RY*(19)C4	135	0.000000000	-	2.820033585
117	RY*(20)C4	136	0.000003993	-	3.290955267
118	RY*(21)C4	137	0.000006968	-	1.683375428
119	RY*(22)C4	138	0.000003905	-	2.363519879
120	RY*(1)C5	139	0.005615281	-	1.390225598
121	RY*(2)C5	140	0.001964200	-	1.416841937
122	RY*(3)C5	141	0.001781033	-	2.520322359
123	RY*(4)C5	142	0.001242706	-	2.414269864
124	RY*(5)C5	143	0.000824706	-	1.111609524
125	RY*(6)C5	144	0.000814792	-	1.507142869
126	RY*(7)C5	145	0.000512105	-	2.492196861
127	RY*(8)C5	146	0.000397151	-	2.110339829
128	RY*(9)C5	147	0.000156245	-	3.457433260
129	RY*(10)C5	148	0.000112374	-	2.300827448
130	RY*(11)C5	149	0.000090532	-	2.076591252
131	RY*(12)C5	150	0.000068883	-	3.022240582
132	RY*(13)C5	151	0.000053173	-	2.578255941
133	RY*(14)C5	152	0.000017302	-	1.530982035
134	RY*(15)C5	153	0.000015072	-	2.026074938
135	RY*(16)C5	154	0.000015188	-	2.127551661
136	RY*(17)C5	155	0.000004014	-	2.657993833
137	RY*(18)C5	156	-0.000000000	-	1.880287794
138	RY*(19)C5	157	0.000000598	-	19.232852253
139	RY*(20)C5	158	0.000001186	-	3.454749438
140	RY*(21)C5	159	0.000000043	-	0.906450720
141	RY*(22)C5	160	0.000000315	-	1.360106042
142	RY*(1)C6	161	0.005845585	-	1.290096957
143	RY*(2)C6	162	0.001983574	-	1.132457366
144	RY*(3)C6	163	0.000943720	-	0.544207078
145	RY*(4)C6	164	0.000863931	-	1.695511409
146	RY*(5)C6	165	0.000466724	-	1.316933457
147	RY*(6)C6	166	0.000407743	-	2.419259172
148	RY*(7)C6	167	0.000360551	-	2.268955834
149	RY*(8)C6	168	0.000186577	-	1.116815818
150	RY*(9)C6	169	0.000152804	-	2.779337858
151	RY*(10)C6	170	0.000063472	-	2.904939111
152	RY*(11)C6	171	0.000036922	-	2.331194137
153	RY*(12)C6	172	0.000024271	-	2.422001076
154	RY*(13)C6	173	0.000031088	-	2.374594879
155	RY*(14)C6	174	0.000000419	-	2.741571996
156	RY*(15)C6	175	0.000001810	-	18.826782285
157	RY*(16)C6	176	0.000000029	-	2.053128963
158	RY*(17)C6	177	0.000007486	-	3.031376041
159	RY*(18)C6	178	0.000000285	-	0.548701337
160	RY*(19)C6	179	0.000000000	-	2.819911060
161	RY*(20)C6	180	0.000003992	-	3.291021010
162	RY*(21)C6	181	0.000006969	-	1.683280800
163	RY*(22)C6	182	0.000003905	-	2.362942522
164	RY*(1)H7	183	0.000557542	-	1.151272960
165	RY*(2)H7	184	0.000237000	-	1.913766055
166	RY*(3)H7	185	0.000155445	-	2.057889947
167	RY*(4)H7	186	0.000050536	-	2.654838629
168	RY*(5)H7	187	0.000049192	-	2.589751154
169	RY*(1)C8	188	0.006797851	-	0.826922928
170	RY*(2)C8	189	0.002554183	-	0.660091123
171	RY*(3)C8	190	0.001267578	-	2.289424988
172	RY*(4)C8	191	0.001200626	-	1.133614020
173	RY*(5)C8	192	0.000737798	-	1.644927119
174	RY*(6)C8	193	0.000443785	-	1.931381905
175	RY*(7)C8	194	0.000198210	-	1.943802621
176	RY*(8)C8	195	0.000148519	-	8.024584290
177	RY*(9)C8	196	0.000076299	-	1.697299663
178	RY*(10)C8	197	0.000071327	-	2.467598382
179	RY*(11)C8	198	0.000046232	-	0.933588935
180	RY*(12)C8	199	0.000024660	-	2.920516557
181	RY*(13)C8	200	-0.000000000	-	3.238851788
182	RY*(14)C8	201	0.000001574	-	0.391390266
183	RY*(15)C8	202	0.000002082	-	2.736362406
184	RY*(16)C8	203	0.000000178	-	2.887589315
185	RY*(17)C8	204	0.000000122	-	2.731109391
186	RY*(18)C8	205	0.000001139	-	2.603773485
187	RY*(19)C8	206	0.000001094	-	4.945316728
188	RY*(20)C8	207	0.000003700	-	0.728885799
189	RY*(21)C8	208	0.000004878	-	11.456988108
190	RY*(22)C8	209	0.000003015	-	3.620243419
191	RY*(1)N9	210	0.006286161	-	1.479174506
192	RY*(2)N9	211	0.005675297	-	2.049950219
193	RY*(3)N9	212	0.005625904	-	2.006687241
194	RY*(4)N9	213	0.001332292	-	1.577045521
195	RY*(5)N9	214	0.000304671	-	1.109157564
196	RY*(6)N9	215	0.000054548	-	0.790212550
197	RY*(7)N9	216	0.000051916	-	2.946168068
198	RY*(8)N9	217	0.000019726	-	3.616934135
199	RY*(9)N9	218	0.000016327	-	4.335180998
200	RY*(10)N9	219	0.000016662	-	4.755956677
201	RY*(11)N9	220	0.000015355	-	3.625449839
202	RY*(12)N9	221	0.000000794	-	30.624452266
203	RY*(13)N9	222	0.000000997	-	1.962734254
204	RY*(14)N9	223	0.000000771	-	3.795206622
205	RY*(15)N9	224	0.000004659	-	0.995233027
206	RY*(16)N9	225	0.000001428	-	4.558850931
207	RY*(17)N9	226	0.000001023	-	3.686927769
208	RY*(18)N9	227	0.000004672	-	0.600068721
209	RY*(19)N9	228	0.000000187	-	1.985425737
210	RY*(20)N9	229	0.000000226	-	3.859241615
211	RY*(21)N9	230	0.000000006	-	3.749541769
212	RY*(22)N9	231	0.000001565	-	5.015333292
213	RY*(1)O10	232	0.004339110	-	0.788549675
214	RY*(2)O10	233	0.004038828	-	0.823176370
215	RY*(3)O10	234	0.000672097	-	1.908525835
216	RY*(4)O10	235	0.000114051	-	1.237110525
217	RY*(5)O10	236	0.000000001	-	1.990813106
218	RY*(6)O10	237	0.000001996	-	3.707564762
219	RY*(7)O10	238	0.000000074	-	49.731925032
220	RY*(8)O10	239	0.000000236	-	1.999135946
221	RY*(9)O10	240	0.000000471	-	3.697311599
222	RY*(10)O10	241	0.000006031	-	1.532486665
223	RY*(11)O10	242	0.000004550	-	1.776433380
224	RY*(12)O10	243	0.000007224	-	4.376425752
225	RY*(13)O10	244	0.000000022	-	1.791829504
226	RY*(14)O10	245	0.000000009	-	6.453915699
227	RY*(15)O10	246	0.000000297	-	2.037165875
228	RY*(16)O10	247	0.000000424	-	6.750385061
229	RY*(17)O10	248	0.000001529	-	2.059119510
230	RY*(18)O10	249	0.000000445	-	6.756710717
231	RY*(19)O10	250	0.000000008	-	1.792419883
232	RY*(20)O10	251	0.000000002	-	6.454577546
233	RY*(21)O10	252	0.000005681	-	2.327144272
234	RY*(22)O10	253	0.000000164	-	7.107141880
235	RY*(1)H11	254	0.000557542	-	1.151272960
236	RY*(2)H11	255	0.000237000	-	1.913766055
237	RY*(3)H11	256	0.000155445	-	2.057889947
238	RY*(4)H11	257	0.000050536	-	2.654838629
239	RY*(5)H11	258	0.000049192	-	2.589751154
240	RY*(1)H12	259	0.000482392	-	1.121067338
241	RY*(2)H12	260	0.000203886	-	1.898225525
242	RY*(3)H12	261	0.000156489	-	2.133968615
243	RY*(4)H12	262	0.000053205	-	2.534524670
244	RY*(5)H12	263	0.000035118	-	2.637672215
245	RY*(1)H13	264	0.000455611	-	1.140246518
246	RY*(2)H13	265	0.000198464	-	1.898448849
247	RY*(3)H13	266	0.000160130	-	2.127960929
248	RY*(4)H13	267	0.000048670	-	2.533718506
249	RY*(5)H13	268	0.000032058	-	2.603570282
250	RY*(1)H14	269	0.000482392	-	1.121067338
251	RY*(2)H14	270	0.000203886	-	1.898225525
252	RY*(3)H14	271	0.000156489	-	2.133968615
253	RY*(4)H14	272	0.000053205	-	2.534524670
254	RY*(5)H14	273	0.000035118	-	2.637672215
255	BD*(1)C1-C2		0.016104945	-	0.549994239
256	BD*(2)C1-C2		0.328373164	-	0.008603617
257	BD*(1)C1-C6		0.015194931	-	0.555352127
258	BD*(1)C1-H14		0.013689014	-	0.415466220
259	BD*(1)C2-C3		0.016104945	-	0.549994239
260	BD*(1)C2-H13		0.013733714	-	0.416622807
261	BD*(1)C3-C4		0.015194931	-	0.555352127
262	BD*(2)C3-C4		0.307208338	-	0.008543549
263	BD*(1)C3-H12		0.013689014	-	0.415466220
264	BD*(1)C4-C5		0.027142214	-	0.527658177
265	BD*(1)C4-H11		0.012513103	-	0.413338183
266	BD*(1)C5-C6		0.027142214	-	0.527658177
267	BD*(2)C5-C6		0.403652610	-	0.000449685
268	BD*(1)C5-C8		0.022570238	-	0.465245233
269	BD*(1)C6-H7		0.012513103	-	0.413338183
270	BD*(1)C8-N9		0.027807670	-	0.838361259
271	BD*(2)C8-N9		0.279484287	-	0.034922911
272	BD*(3)C8-N9		0.328570676	-	0.035143583
273	BD*(1)N9-O10		0.007942872	-	0.466393502

Quote

WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.