WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₇H₈O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-346.872468848 Hartree
Dipole Moment	1.3100 Debye
Server	batch (202840)
CPU time	340.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.8441871	0.16158468870
b	1.5506139	0.05172291226
c	1.2596037	0.04201585685

Partial Charges

Atom	Symbol	Charge
1	C	-0.051425
2	C	0.114282
3	O	-0.404386
4	C	-0.154732
5	C	-0.051425
6	C	-0.058044
7	C	-0.128413
8	C	-0.058044
9	H	0.090626
10	H	0.084185
11	H	0.082848
12	H	0.084185
13	H	0.090626
14	H	0.125046
15	H	0.117336
16	H	0.117336

Molecular Orbitals

Display Range		- / 264
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14060 Hartree
2	-	2	-10.22955 Hartree
3	-	2	-10.22092 Hartree
4	-	2	-10.17945 Hartree
5	-	2	-10.17943 Hartree
6	-	2	-10.17564 Hartree
7	-	2	-10.17563 Hartree
8	-	2	-10.17521 Hartree
9	-	2	-1.05550 Hartree
10	-	2	-0.86005 Hartree
11	-	2	-0.75609 Hartree
12	-	2	-0.75577 Hartree
13	-	2	-0.69274 Hartree
14	-	2	-0.61890 Hartree
15	-	2	-0.59723 Hartree
16	-	2	-0.53492 Hartree
17	-	2	-0.49173 Hartree
18	-	2	-0.48195 Hartree
19	-	2	-0.46433 Hartree
20	-	2	-0.44806 Hartree
21	-	2	-0.43764 Hartree
22	-	2	-0.42862 Hartree
23	-	2	-0.38370 Hartree
24	-	2	-0.36981 Hartree
25	-	2	-0.36031 Hartree
26	-	2	-0.34599 Hartree
27	-	2	-0.28061 Hartree
28	-	2	-0.26202 Hartree
29	-	2	-0.24983 Hartree
30	-	0	-0.01932 Hartree
31	-	0	-0.01415 Hartree
32	-	0	0.00280 Hartree
33	-	0	0.01625 Hartree
34	-	0	0.02203 Hartree
35	-	0	0.03417 Hartree
36	-	0	0.04255 Hartree
37	-	0	0.04494 Hartree
38	-	0	0.04763 Hartree
39	-	0	0.06181 Hartree
40	-	0	0.07250 Hartree
41	-	0	0.07493 Hartree
42	-	0	0.08791 Hartree
43	-	0	0.08990 Hartree
44	-	0	0.10862 Hartree
45	-	0	0.12062 Hartree
46	-	0	0.12252 Hartree
47	-	0	0.12353 Hartree
48	-	0	0.12790 Hartree
49	-	0	0.14358 Hartree
50	-	0	0.14549 Hartree
51	-	0	0.15093 Hartree
52	-	0	0.16000 Hartree
53	-	0	0.16002 Hartree
54	-	0	0.17178 Hartree
55	-	0	0.17544 Hartree
56	-	0	0.17664 Hartree
57	-	0	0.19804 Hartree
58	-	0	0.20003 Hartree
59	-	0	0.20108 Hartree
60	-	0	0.20547 Hartree
61	-	0	0.20682 Hartree
62	-	0	0.21684 Hartree
63	-	0	0.22336 Hartree
64	-	0	0.22883 Hartree
65	-	0	0.23371 Hartree
66	-	0	0.23996 Hartree
67	-	0	0.24119 Hartree
68	-	0	0.26197 Hartree
69	-	0	0.26311 Hartree
70	-	0	0.27523 Hartree
71	-	0	0.30095 Hartree
72	-	0	0.31766 Hartree
73	-	0	0.33116 Hartree
74	-	0	0.33943 Hartree
75	-	0	0.33965 Hartree
76	-	0	0.35287 Hartree
77	-	0	0.36415 Hartree
78	-	0	0.38296 Hartree
79	-	0	0.43006 Hartree
80	-	0	0.44277 Hartree
81	-	0	0.45143 Hartree
82	-	0	0.47472 Hartree
83	-	0	0.48928 Hartree
84	-	0	0.50453 Hartree
85	-	0	0.50913 Hartree
86	-	0	0.50992 Hartree
87	-	0	0.51938 Hartree
88	-	0	0.51948 Hartree
89	-	0	0.54760 Hartree
90	-	0	0.54854 Hartree
91	-	0	0.56670 Hartree
92	-	0	0.57130 Hartree
93	-	0	0.58493 Hartree
94	-	0	0.59248 Hartree
95	-	0	0.61069 Hartree
96	-	0	0.61778 Hartree
97	-	0	0.63223 Hartree
98	-	0	0.63345 Hartree
99	-	0	0.64255 Hartree
100	-	0	0.64434 Hartree
101	-	0	0.65341 Hartree
102	-	0	0.67836 Hartree
103	-	0	0.69263 Hartree
104	-	0	0.70173 Hartree
105	-	0	0.71061 Hartree
106	-	0	0.74585 Hartree
107	-	0	0.75243 Hartree
108	-	0	0.76293 Hartree
109	-	0	0.76549 Hartree
110	-	0	0.77432 Hartree
111	-	0	0.77599 Hartree
112	-	0	0.80108 Hartree
113	-	0	0.81119 Hartree
114	-	0	0.82822 Hartree
115	-	0	0.83101 Hartree
116	-	0	0.84192 Hartree
117	-	0	0.84272 Hartree
118	-	0	0.87013 Hartree
119	-	0	0.88442 Hartree
120	-	0	0.89480 Hartree
121	-	0	0.91314 Hartree
122	-	0	1.00044 Hartree
123	-	0	1.00455 Hartree
124	-	0	1.02087 Hartree
125	-	0	1.07616 Hartree
126	-	0	1.09999 Hartree
127	-	0	1.11081 Hartree
128	-	0	1.13565 Hartree
129	-	0	1.13817 Hartree
130	-	0	1.14542 Hartree
131	-	0	1.17798 Hartree
132	-	0	1.23220 Hartree
133	-	0	1.24090 Hartree
134	-	0	1.25677 Hartree
135	-	0	1.26001 Hartree
136	-	0	1.26533 Hartree
137	-	0	1.29847 Hartree
138	-	0	1.31282 Hartree
139	-	0	1.32312 Hartree
140	-	0	1.33348 Hartree
141	-	0	1.33741 Hartree
142	-	0	1.35505 Hartree
143	-	0	1.35647 Hartree
144	-	0	1.39168 Hartree
145	-	0	1.44412 Hartree
146	-	0	1.48140 Hartree
147	-	0	1.50562 Hartree
148	-	0	1.51757 Hartree
149	-	0	1.53647 Hartree
150	-	0	1.54462 Hartree
151	-	0	1.56261 Hartree
152	-	0	1.58363 Hartree
153	-	0	1.63916 Hartree
154	-	0	1.64473 Hartree
155	-	0	1.67505 Hartree
156	-	0	1.68598 Hartree
157	-	0	1.74921 Hartree
158	-	0	1.77886 Hartree
159	-	0	1.79723 Hartree
160	-	0	1.87035 Hartree
161	-	0	1.90872 Hartree
162	-	0	1.90899 Hartree
163	-	0	1.96015 Hartree
164	-	0	1.99553 Hartree
165	-	0	2.03647 Hartree
166	-	0	2.04431 Hartree
167	-	0	2.18181 Hartree
168	-	0	2.18757 Hartree
169	-	0	2.19943 Hartree
170	-	0	2.22812 Hartree
171	-	0	2.25486 Hartree
172	-	0	2.30298 Hartree
173	-	0	2.32211 Hartree
174	-	0	2.33723 Hartree
175	-	0	2.33778 Hartree
176	-	0	2.36997 Hartree
177	-	0	2.40623 Hartree
178	-	0	2.49613 Hartree
179	-	0	2.61161 Hartree
180	-	0	2.62804 Hartree
181	-	0	2.64530 Hartree
182	-	0	2.65354 Hartree
183	-	0	2.66657 Hartree
184	-	0	2.68730 Hartree
185	-	0	2.69720 Hartree
186	-	0	2.74524 Hartree
187	-	0	2.75025 Hartree
188	-	0	2.76265 Hartree
189	-	0	2.77503 Hartree
190	-	0	2.83980 Hartree
191	-	0	2.84079 Hartree
192	-	0	2.86585 Hartree
193	-	0	2.88010 Hartree
194	-	0	2.89351 Hartree
195	-	0	2.94787 Hartree
196	-	0	2.98139 Hartree
197	-	0	3.03043 Hartree
198	-	0	3.05345 Hartree
199	-	0	3.11228 Hartree
200	-	0	3.11719 Hartree
201	-	0	3.15063 Hartree
202	-	0	3.15481 Hartree
203	-	0	3.19321 Hartree
204	-	0	3.20429 Hartree
205	-	0	3.23791 Hartree
206	-	0	3.26569 Hartree
207	-	0	3.28640 Hartree
208	-	0	3.29627 Hartree
209	-	0	3.30074 Hartree
210	-	0	3.30898 Hartree
211	-	0	3.34531 Hartree
212	-	0	3.39185 Hartree
213	-	0	3.39542 Hartree
214	-	0	3.41654 Hartree
215	-	0	3.42882 Hartree
216	-	0	3.45621 Hartree
217	-	0	3.46408 Hartree
218	-	0	3.47514 Hartree
219	-	0	3.53725 Hartree
220	-	0	3.56437 Hartree
221	-	0	3.57461 Hartree
222	-	0	3.57696 Hartree
223	-	0	3.60223 Hartree
224	-	0	3.62250 Hartree
225	-	0	3.62496 Hartree
226	-	0	3.63568 Hartree
227	-	0	3.70497 Hartree
228	-	0	3.74375 Hartree
229	-	0	3.76103 Hartree
230	-	0	3.76430 Hartree
231	-	0	3.82098 Hartree
232	-	0	3.82661 Hartree
233	-	0	3.86302 Hartree
234	-	0	3.88513 Hartree
235	-	0	3.88968 Hartree
236	-	0	3.93837 Hartree
237	-	0	3.95656 Hartree
238	-	0	3.96876 Hartree
239	-	0	4.01256 Hartree
240	-	0	4.16408 Hartree
241	-	0	4.18109 Hartree
242	-	0	4.23355 Hartree
243	-	0	4.45031 Hartree
244	-	0	4.52446 Hartree
245	-	0	4.62690 Hartree
246	-	0	4.80017 Hartree
247	-	0	4.82104 Hartree
248	-	0	5.18453 Hartree
249	-	0	5.37338 Hartree
250	-	0	5.40705 Hartree
251	-	0	5.82824 Hartree
252	-	0	7.01749 Hartree
253	-	0	7.04151 Hartree
254	-	0	7.19364 Hartree
255	-	0	7.29488 Hartree
256	-	0	7.51986 Hartree
257	-	0	23.61662 Hartree
258	-	0	23.95590 Hartree
259	-	0	23.99559 Hartree
260	-	0	24.03276 Hartree
261	-	0	24.09789 Hartree
262	-	0	24.10788 Hartree
263	-	0	24.14578 Hartree
264	-	0	50.01085 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.24285
2	C	0.30998
3	O	-0.59092
4	C	-0.19190
5	C	-0.24285
6	C	-0.19406
7	C	-0.21792
8	C	-0.19406
9	H	0.21520
10	H	0.20592
11	H	0.20647
12	H	0.20592
13	H	0.21520
14	H	0.18501
15	H	0.16543
16	H	0.16543

Natural Atomic Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999985823	-10.175553442 Hartree
2	C1 Val(2s)	0.960209876	-0.089587730 Hartree
3	C1 Ryd(3s)	0.001423498	1.072235992 Hartree
4	C1 Ryd(4s)	0.000078120	1.584718984 Hartree
5	C1 Ryd(5s)	0.000005690	20.699632414 Hartree
6	C1 Val(2p)	1.017154388	-0.111968451 Hartree
7	C1 Ryd(3p)	0.001398684	0.511673265 Hartree
8	C1 Ryd(4p)	0.000462968	0.521033696 Hartree
9	C1 Ryd(5p)	0.000008200	2.595860866 Hartree
10	C1 Val(2p)	1.098419592	-0.024815676 Hartree
11	C1 Ryd(3p)	0.004791383	1.040600463 Hartree
12	C1 Ryd(4p)	0.000234585	0.979482877 Hartree
13	C1 Ryd(5p)	0.000077968	3.156663488 Hartree
14	C1 Val(2p)	1.148440976	-0.043349437 Hartree
15	C1 Ryd(3p)	0.004949024	1.198079226 Hartree
16	C1 Ryd(4p)	0.000260327	0.774662678 Hartree
17	C1 Ryd(5p)	0.000056976	3.327527025 Hartree
18	C1 Ryd(3d)	0.000285431	1.485772948 Hartree
19	C1 Ryd(4d)	0.000086782	3.002138813 Hartree
20	C1 Ryd(3d)	0.000540258	1.482802353 Hartree
21	C1 Ryd(4d)	0.000030417	2.996259126 Hartree
22	C1 Ryd(3d)	0.000897279	2.446555052 Hartree
23	C1 Ryd(4d)	0.000452971	3.737990146 Hartree
24	C1 Ryd(3d)	0.001255575	2.252478090 Hartree
25	C1 Ryd(4d)	0.000115617	3.472022259 Hartree
26	C1 Ryd(3d)	0.001043758	2.203437103 Hartree
27	C1 Ryd(4d)	0.000184451	3.624576066 Hartree
28	C2 Cor(1s)	1.999985344	-10.229426971 Hartree
29	C2 Val(2s)	0.835898096	-0.065011557 Hartree
30	C2 Ryd(3s)	0.001292553	0.912224071 Hartree
31	C2 Ryd(4s)	0.000538909	1.050276885 Hartree
32	C2 Ryd(5s)	0.000011295	19.262257993 Hartree
33	C2 Val(2p)	0.994573278	-0.115792162 Hartree
34	C2 Ryd(3p)	0.003074487	0.667732869 Hartree
35	C2 Ryd(4p)	0.000311693	0.321066124 Hartree
36	C2 Ryd(5p)	0.000039702	2.781931300 Hartree
37	C2 Val(2p)	0.756197575	0.007298449 Hartree
38	C2 Ryd(3p)	0.007566484	1.298106617 Hartree
39	C2 Ryd(4p)	0.000418135	0.743772561 Hartree
40	C2 Ryd(5p)	0.000149867	3.451146251 Hartree
41	C2 Val(2p)	1.080426505	-0.016195636 Hartree
42	C2 Ryd(3p)	0.002908866	1.275000822 Hartree
43	C2 Ryd(5p)	0.000217257	0.436159505 Hartree
44	C2 Ryd(4p)	0.000236640	3.101438592 Hartree
45	C2 Ryd(3d)	0.000851526	2.348645029 Hartree
46	C2 Ryd(4d)	0.000378021	2.472437712 Hartree
47	C2 Ryd(3d)	0.000471120	2.226826365 Hartree
48	C2 Ryd(4d)	0.000035167	2.366426479 Hartree
49	C2 Ryd(3d)	0.001676556	2.891652741 Hartree
50	C2 Ryd(4d)	0.000222341	3.514083538 Hartree
51	C2 Ryd(3d)	0.000774769	2.606959852 Hartree
52	C2 Ryd(4d)	0.000324506	3.069501233 Hartree
53	C2 Ryd(3d)	0.000935468	3.054841730 Hartree
54	C2 Ryd(4d)	0.000501829	3.418661602 Hartree
55	O3 Cor(1s)	1.999994128	-19.140517631 Hartree
56	O3 Val(2s)	1.601393405	-0.702192565 Hartree
57	O3 Ryd(3s)	0.002433124	1.567308818 Hartree
58	O3 Ryd(4s)	0.000074242	2.169734667 Hartree
59	O3 Ryd(5s)	0.000000160	49.169620702 Hartree
60	O3 Val(2p)	1.583236662	-0.299428673 Hartree
61	O3 Ryd(3p)	0.001909781	0.751868520 Hartree
62	O3 Ryd(4p)	0.000306992	0.960577428 Hartree
63	O3 Ryd(5p)	0.000010640	4.974024787 Hartree
64	O3 Val(2p)	1.449065412	-0.284054105 Hartree
65	O3 Ryd(3p)	0.003191707	0.842773909 Hartree
66	O3 Ryd(4p)	0.000559842	1.023912780 Hartree
67	O3 Ryd(5p)	0.000012385	5.097113465 Hartree
68	O3 Val(2p)	1.930372868	-0.302690812 Hartree
69	O3 Ryd(3p)	0.007057543	0.592294956 Hartree
70	O3 Ryd(4p)	0.000099260	0.973614717 Hartree
71	O3 Ryd(5p)	0.000002241	5.186153236 Hartree
72	O3 Ryd(3d)	0.002414556	2.023306275 Hartree
73	O3 Ryd(4d)	0.000044063	7.125399724 Hartree
74	O3 Ryd(3d)	0.001637350	1.775184211 Hartree
75	O3 Ryd(4d)	0.000026468	6.950895618 Hartree
76	O3 Ryd(3d)	0.000935258	2.004730166 Hartree
77	O3 Ryd(4d)	0.000047012	7.050377610 Hartree
78	O3 Ryd(3d)	0.003741629	2.287245451 Hartree
79	O3 Ryd(4d)	0.000038362	7.261266115 Hartree
80	O3 Ryd(3d)	0.002311915	1.905364036 Hartree
81	O3 Ryd(4d)	0.000005038	6.942052277 Hartree
82	C4 Cor(1s)	1.999985374	-10.220801585 Hartree
83	C4 Val(2s)	1.088871444	-0.203682397 Hartree
84	C4 Ryd(3s)	0.001844670	1.070767296 Hartree
85	C4 Ryd(4s)	0.000062422	9.346699758 Hartree
86	C4 Ryd(5s)	0.000015058	12.771994527 Hartree
87	C4 Val(2p)	0.819928267	-0.068086659 Hartree
88	C4 Ryd(3p)	0.003036144	0.733010285 Hartree
89	C4 Ryd(4p)	0.000141991	1.521898288 Hartree
90	C4 Ryd(5p)	0.000032684	2.124930790 Hartree
91	C4 Val(2p)	1.091220726	-0.102770920 Hartree
92	C4 Ryd(3p)	0.001053753	0.851382541 Hartree
93	C4 Ryd(4p)	0.000176225	1.786855509 Hartree
94	C4 Ryd(5p)	0.000038757	2.330564580 Hartree
95	C4 Val(2p)	1.178079174	-0.107213479 Hartree
96	C4 Ryd(3p)	0.000369914	0.700921801 Hartree
97	C4 Ryd(4p)	0.000224612	1.293722998 Hartree
98	C4 Ryd(5p)	0.000006258	1.978689651 Hartree
99	C4 Ryd(3d)	0.001274015	2.040139327 Hartree
100	C4 Ryd(4d)	0.000055049	2.952639004 Hartree
101	C4 Ryd(3d)	0.002055952	2.028998597 Hartree
102	C4 Ryd(4d)	0.000012606	2.791296899 Hartree
103	C4 Ryd(3d)	0.000684296	1.751869179 Hartree
104	C4 Ryd(4d)	0.000091872	2.755235497 Hartree
105	C4 Ryd(3d)	0.001479993	2.046786986 Hartree
106	C4 Ryd(4d)	0.000062779	2.908539040 Hartree
107	C4 Ryd(3d)	0.001057219	2.080148902 Hartree
108	C4 Ryd(4d)	0.000036037	2.984520115 Hartree
109	C5 Cor(1s)	1.999985823	-10.175553442 Hartree
110	C5 Val(2s)	0.960209876	-0.089587730 Hartree
111	C5 Ryd(3s)	0.001423498	1.072235981 Hartree
112	C5 Ryd(4s)	0.000078120	1.584719011 Hartree
113	C5 Ryd(5s)	0.000005690	20.699632405 Hartree
114	C5 Val(2p)	1.017154388	-0.111968451 Hartree
115	C5 Ryd(3p)	0.001398684	0.511673265 Hartree
116	C5 Ryd(4p)	0.000462968	0.521033682 Hartree
117	C5 Ryd(5p)	0.000008200	2.595860880 Hartree
118	C5 Val(2p)	1.098419592	-0.024815676 Hartree
119	C5 Ryd(3p)	0.004791383	1.040600465 Hartree
120	C5 Ryd(4p)	0.000234585	0.979482861 Hartree
121	C5 Ryd(5p)	0.000077968	3.156663499 Hartree
122	C5 Val(2p)	1.148440976	-0.043349437 Hartree
123	C5 Ryd(3p)	0.004949024	1.198079222 Hartree
124	C5 Ryd(4p)	0.000260327	0.774662649 Hartree
125	C5 Ryd(5p)	0.000056976	3.327527051 Hartree
126	C5 Ryd(3d)	0.000285431	1.485772949 Hartree
127	C5 Ryd(4d)	0.000086782	3.002138813 Hartree
128	C5 Ryd(3d)	0.000540258	1.482802353 Hartree
129	C5 Ryd(4d)	0.000030417	2.996259126 Hartree
130	C5 Ryd(3d)	0.000897279	2.446555052 Hartree
131	C5 Ryd(4d)	0.000452971	3.737990146 Hartree
132	C5 Ryd(3d)	0.001255575	2.252478090 Hartree
133	C5 Ryd(4d)	0.000115617	3.472022259 Hartree
134	C5 Ryd(3d)	0.001043758	2.203437103 Hartree
135	C5 Ryd(4d)	0.000184451	3.624576066 Hartree
136	C6 Cor(1s)	1.999986273	-10.179295533 Hartree
137	C6 Val(2s)	0.955961043	-0.092101290 Hartree
138	C6 Ryd(3s)	0.001044361	1.195576375 Hartree
139	C6 Ryd(4s)	0.000013135	1.911419065 Hartree
140	C6 Ryd(5s)	0.000003493	19.173523025 Hartree
141	C6 Val(2p)	0.993467016	-0.110856051 Hartree
142	C6 Ryd(3p)	0.001121360	0.520936982 Hartree
143	C6 Ryd(4p)	0.000408348	0.404971467 Hartree
144	C6 Ryd(5p)	0.000003090	2.663871226 Hartree
145	C6 Val(2p)	1.081337686	-0.019055488 Hartree
146	C6 Ryd(3p)	0.004200941	0.917878876 Hartree
147	C6 Ryd(4p)	0.000249504	0.612197400 Hartree
148	C6 Ryd(5p)	0.000102461	3.296539052 Hartree
149	C6 Val(2p)	1.145866657	-0.037014275 Hartree
150	C6 Ryd(3p)	0.005691789	1.206904366 Hartree
151	C6 Ryd(4p)	0.000155546	0.519418843 Hartree
152	C6 Ryd(5p)	0.000057583	3.501193975 Hartree
153	C6 Ryd(3d)	0.000368109	1.631914936 Hartree
154	C6 Ryd(4d)	0.000052061	2.860183967 Hartree
155	C6 Ryd(3d)	0.000331212	1.602971787 Hartree
156	C6 Ryd(4d)	0.000048710	2.814229711 Hartree
157	C6 Ryd(3d)	0.000687653	2.517779305 Hartree
158	C6 Ryd(4d)	0.000426079	3.622697218 Hartree
159	C6 Ryd(3d)	0.001202974	2.335215747 Hartree
160	C6 Ryd(4d)	0.000146157	3.362763987 Hartree
161	C6 Ryd(3d)	0.000894470	2.214516138 Hartree
162	C6 Ryd(4d)	0.000236030	3.485852921 Hartree
163	C7 Cor(1s)	1.999986299	-10.175149744 Hartree
164	C7 Val(2s)	0.954974109	-0.088703870 Hartree
165	C7 Ryd(3s)	0.001057841	1.344659067 Hartree
166	C7 Ryd(4s)	0.000015858	4.279056753 Hartree
167	C7 Ryd(5s)	0.000005984	17.657936940 Hartree
168	C7 Val(2p)	1.014157643	-0.109683638 Hartree
169	C7 Ryd(3p)	0.001476573	0.509014464 Hartree
170	C7 Ryd(4p)	0.000443669	0.396410821 Hartree
171	C7 Ryd(5p)	0.000003275	2.666254050 Hartree
172	C7 Val(2p)	1.171905210	-0.043372950 Hartree
173	C7 Ryd(3p)	0.006046549	1.263508908 Hartree
174	C7 Ryd(4p)	0.000240559	0.456677206 Hartree
175	C7 Ryd(5p)	0.000037516	3.611797366 Hartree
176	C7 Val(2p)	1.058879065	-0.012915155 Hartree
177	C7 Ryd(3p)	0.003846773	0.764131984 Hartree
178	C7 Ryd(4p)	0.000383475	0.917322415 Hartree
179	C7 Ryd(5p)	0.000113645	3.216656989 Hartree
180	C7 Ryd(3d)	0.000369657	1.614292040 Hartree
181	C7 Ryd(4d)	0.000041237	2.771641582 Hartree
182	C7 Ryd(3d)	0.000272012	1.659755466 Hartree
183	C7 Ryd(4d)	0.000059606	2.845579607 Hartree
184	C7 Ryd(3d)	0.000981215	2.400068451 Hartree
185	C7 Ryd(4d)	0.000173534	3.566712417 Hartree
186	C7 Ryd(3d)	0.000947466	1.957505387 Hartree
187	C7 Ryd(4d)	0.000195940	3.266787450 Hartree
188	C7 Ryd(3d)	0.000895891	2.698954083 Hartree
189	C7 Ryd(4d)	0.000406325	3.554426209 Hartree
190	C8 Cor(1s)	1.999986273	-10.179295533 Hartree
191	C8 Val(2s)	0.955961043	-0.092101290 Hartree
192	C8 Ryd(3s)	0.001044361	1.195576385 Hartree
193	C8 Ryd(4s)	0.000013135	1.911418240 Hartree
194	C8 Ryd(5s)	0.000003493	19.173523846 Hartree
195	C8 Val(2p)	0.993467016	-0.110856051 Hartree
196	C8 Ryd(3p)	0.001121360	0.520936982 Hartree
197	C8 Ryd(4p)	0.000408348	0.404971469 Hartree
198	C8 Ryd(5p)	0.000003090	2.663871223 Hartree
199	C8 Val(2p)	1.081337686	-0.019055488 Hartree
200	C8 Ryd(3p)	0.004200941	0.917878876 Hartree
201	C8 Ryd(4p)	0.000249504	0.612197394 Hartree
202	C8 Ryd(5p)	0.000102461	3.296539051 Hartree
203	C8 Val(2p)	1.145866657	-0.037014275 Hartree
204	C8 Ryd(3p)	0.005691789	1.206904370 Hartree
205	C8 Ryd(4p)	0.000155546	0.519418858 Hartree
206	C8 Ryd(5p)	0.000057583	3.501193971 Hartree
207	C8 Ryd(3d)	0.000368109	1.631914936 Hartree
208	C8 Ryd(4d)	0.000052061	2.860183967 Hartree
209	C8 Ryd(3d)	0.000331212	1.602971787 Hartree
210	C8 Ryd(4d)	0.000048710	2.814229712 Hartree
211	C8 Ryd(3d)	0.000687653	2.517779305 Hartree
212	C8 Ryd(4d)	0.000426079	3.622697219 Hartree
213	C8 Ryd(3d)	0.001202974	2.335215747 Hartree
214	C8 Ryd(4d)	0.000146157	3.362763987 Hartree
215	C8 Ryd(3d)	0.000894470	2.214516138 Hartree
216	C8 Ryd(4d)	0.000236030	3.485852922 Hartree
217	H9 Val(1s)	0.782511573	0.061271645 Hartree
218	H9 Ryd(2s)	0.001268316	0.662132059 Hartree
219	H9 Ryd(3s)	0.000174759	2.364059505 Hartree
220	H9 Ryd(2p)	0.000134321	1.818142225 Hartree
221	H9 Ryd(2p)	0.000238636	2.317475369 Hartree
222	H9 Ryd(2p)	0.000477198	2.501418814 Hartree
223	H10 Val(1s)	0.791951083	0.060043981 Hartree
224	H10 Ryd(2s)	0.001162020	0.705644602 Hartree
225	H10 Ryd(3s)	0.000110902	2.322602575 Hartree
226	H10 Ryd(2p)	0.000134528	1.803940323 Hartree
227	H10 Ryd(2p)	0.000199196	2.300802450 Hartree
228	H10 Ryd(2p)	0.000520918	2.509501825 Hartree
229	H11 Val(1s)	0.791713884	0.062347264 Hartree
230	H11 Ryd(2s)	0.000878865	0.751080174 Hartree
231	H11 Ryd(3s)	0.000098846	2.286025923 Hartree
232	H11 Ryd(2p)	0.000138380	1.806266069 Hartree
233	H11 Ryd(2p)	0.000655887	2.613597745 Hartree
234	H11 Ryd(2p)	0.000044164	2.199735693 Hartree
235	H12 Val(1s)	0.791951083	0.060043981 Hartree
236	H12 Ryd(2s)	0.001162020	0.705644602 Hartree
237	H12 Ryd(3s)	0.000110902	2.322602575 Hartree
238	H12 Ryd(2p)	0.000134528	1.803940323 Hartree
239	H12 Ryd(2p)	0.000199196	2.300802450 Hartree
240	H12 Ryd(2p)	0.000520918	2.509501825 Hartree
241	H13 Val(1s)	0.782511573	0.061271645 Hartree
242	H13 Ryd(2s)	0.001268316	0.662132059 Hartree
243	H13 Ryd(3s)	0.000174759	2.364059505 Hartree
244	H13 Ryd(2p)	0.000134321	1.818142225 Hartree
245	H13 Ryd(2p)	0.000238636	2.317475369 Hartree
246	H13 Ryd(2p)	0.000477198	2.501418814 Hartree
247	H14 Val(1s)	0.813809796	0.030496142 Hartree
248	H14 Ryd(2s)	0.000486739	0.425034330 Hartree
249	H14 Ryd(3s)	0.000039539	2.311565629 Hartree
250	H14 Ryd(2p)	0.000039957	1.947363297 Hartree
251	H14 Ryd(2p)	0.000546811	2.627458752 Hartree
252	H14 Ryd(2p)	0.000064226	1.865039673 Hartree
253	H15 Val(1s)	0.832483019	0.020526855 Hartree
254	H15 Ryd(2s)	0.001366686	0.442504344 Hartree
255	H15 Ryd(3s)	0.000051469	2.316902209 Hartree
256	H15 Ryd(2p)	0.000176093	2.156730385 Hartree
257	H15 Ryd(2p)	0.000102133	1.932365994 Hartree
258	H15 Ryd(2p)	0.000387122	2.350125372 Hartree
259	H16 Val(1s)	0.832483019	0.020526855 Hartree
260	H16 Ryd(2s)	0.001366686	0.442504344 Hartree
261	H16 Ryd(3s)	0.000051469	2.316902209 Hartree
262	H16 Ryd(2p)	0.000176093	2.156730385 Hartree
263	H16 Ryd(2p)	0.000102133	1.932365994 Hartree
264	H16 Ryd(2p)	0.000387122	2.350125372 Hartree

Natural Hybrid Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999985823	-10.175553442 Hartree
2	CR(1)C2 s(100.00%)	1.999985344	-10.229426971 Hartree
3	CR(1)O3 s(100.00%)	1.999994128	-19.140517631 Hartree
4	CR(1)C4 s(100.00%)	1.999985374	-10.220801585 Hartree
5	CR(1)C5 s(100.00%)	1.999985823	-10.175553442 Hartree
6	CR(1)C6 s(100.00%)	1.999986273	-10.179295533 Hartree
7	CR(1)C7 s(100.00%)	1.999986299	-10.175149744 Hartree
8	CR(1)C8 s(100.00%)	1.999986273	-10.179295533 Hartree
9	LP(1)O3 s(42.75%)p1.34(57.14%)d0.00(0.10%)	1.939792284	-0.492338868 Hartree
10	LP(2)O3 s(0.00%)p1.00(99.87%)d0.00(0.13%)	1.933365007	-0.304344589 Hartree
11	BD(1)C1(C2) 1s(35.30%)p1.83(64.56%)d0.00(0.13%)	1.003351651	-0.012975771 Hartree
12	BD(1)C2(C1) 2s(37.41%)p1.67(62.52%)d0.00(0.07%)	1.003798558	-0.021540274 Hartree
13	BD(1)C1(C8) 1s(36.39%)p1.74(63.50%)d0.00(0.11%)	1.001836791	-0.010978510 Hartree
14	BD(1)C8(C1) 8s(35.86%)p1.79(64.02%)d0.00(0.11%)	0.988384547	-0.007581662 Hartree
15	BD(2)C1(C8) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.018205422	-0.113145136 Hartree
16	BD(2)C8(C1) 8s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.994362178	-0.111999658 Hartree
17	BD(1)C1(H9) 1s(28.18%)p2.55(71.77%)d0.00(0.05%)	1.208681824	-0.114761810 Hartree
18	BD(1)H9(C1) 9s(99.94%)p0.00(0.06%)	0.783022403	0.063015554 Hartree
19	BD(1)C2(O3) 2s(24.92%)p3.01(74.94%)d0.01(0.14%)	0.669212305	-0.011671450 Hartree
20	BD(1)O3(C2) 3s(31.65%)p2.15(68.13%)d0.01(0.22%)	1.351066482	-0.403606586 Hartree
21	BD(1)C2(C5) 2s(37.40%)p1.67(62.53%)d0.00(0.07%)	1.003807761	-0.021561100 Hartree
22	BD(1)C5(C2) 5s(35.30%)p1.83(64.57%)d0.00(0.13%)	1.003434055	-0.013009656 Hartree
23	BD(2)C2(C5) 2s(0.02%)p99.99(99.93%)d1.84(0.04%)	0.996321768	-0.118280921 Hartree
24	BD(2)C5(C2) 5s(0.01%)p1.00(99.94%)d0.00(0.05%)	1.018098500	-0.113091284 Hartree
25	BD(1)O3(C4) 3s(25.62%)p2.89(74.15%)d0.01(0.23%)	1.355177157	-0.387581952 Hartree
26	BD(1)C4(O3) 4s(21.51%)p3.64(78.29%)d0.01(0.20%)	0.634154364	-0.038976495 Hartree
27	BD(1)C4(H14) 4s(25.57%)p2.91(74.33%)d0.00(0.10%)	1.187413217	-0.136804782 Hartree
28	BD(1)H14(C4) 14s(99.94%)p0.00(0.06%)	0.814328871	0.031655840 Hartree
29	BD(1)C4(H15) 4s(26.52%)p2.77(73.38%)d0.00(0.10%)	1.182470653	-0.141656534 Hartree
30	BD(1)H15(C4) 15s(99.94%)p0.00(0.06%)	0.832955575	0.022608012 Hartree
31	BD(1)C4(H16) 4s(26.52%)p2.77(73.38%)d0.00(0.10%)	1.182470653	-0.141656534 Hartree
32	BD(1)H16(C4) 16s(99.94%)p0.00(0.06%)	0.832955575	0.022608012 Hartree
33	BD(1)C5(C6) 5s(36.39%)p1.75(63.50%)d0.00(0.11%)	1.001834884	-0.010982174 Hartree
34	BD(1)C6(C5) 6s(35.86%)p1.79(64.02%)d0.00(0.11%)	0.988384892	-0.007582443 Hartree
35	BD(1)C5(H13) 5s(28.19%)p2.55(71.77%)d0.00(0.05%)	1.208675209	-0.114757180 Hartree
36	BD(1)H13(C5) 13s(99.94%)p0.00(0.06%)	0.783022403	0.063015554 Hartree
37	BD(1)C6(C7) 6s(36.18%)p1.76(63.71%)d0.00(0.11%)	0.999137123	-0.009694353 Hartree
38	BD(1)C7(C6) 7s(35.90%)p1.78(63.98%)d0.00(0.11%)	0.995229424	-0.008177426 Hartree
39	BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.994359176	-0.111825496 Hartree
40	BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.015255831	-0.111062300 Hartree
41	BD(1)C6(H12) 6s(27.83%)p2.59(72.12%)d0.00(0.04%)	1.202523190	-0.112877687 Hartree
42	BD(1)H12(C6) 12s(99.94%)p0.00(0.06%)	0.792498152	0.061725908 Hartree
43	BD(1)C7(C8) 7s(35.90%)p1.78(63.98%)d0.00(0.11%)	0.995228913	-0.008176959 Hartree
44	BD(1)C8(C7) 8s(36.18%)p1.76(63.70%)d0.00(0.11%)	0.999136891	-0.009693648 Hartree
45	BD(1)C7(H11) 7s(28.09%)p2.56(71.87%)d0.00(0.04%)	1.202440541	-0.109803422 Hartree
46	BD(1)H11(C7) 11s(99.94%)p0.00(0.06%)	0.792239740	0.063843522 Hartree
47	BD(1)C8(H10) 8s(27.83%)p2.59(72.12%)d0.00(0.04%)	1.202522839	-0.112877391 Hartree
48	BD(1)H10(C8) 10s(99.94%)p0.00(0.06%)	0.792498152	0.061725908 Hartree
49	RY(1)C1 s(0.07%)p99.99(92.61%)d97.80(7.32%)	0.005342036	1.435943484 Hartree
50	RY(2)C1 s(0.45%)p99.99(96.72%)d6.35(2.83%)	0.002297876	1.043806398 Hartree
51	RY(3)C1 s(7.06%)p11.58(81.79%)d1.58(11.15%)	0.001145071	0.461027573 Hartree
52	RY(4)C1 s(58.44%)p0.14(8.12%)d0.57(33.44%)	0.000750520	1.424591653 Hartree
53	RY(5)C1 s(2.69%)p4.30(11.56%)d31.90(85.75%)	0.000475880	2.166974824 Hartree
54	RY(6)C1 s(14.70%)p0.99(14.55%)d4.81(70.75%)	0.000240698	2.076020330 Hartree
55	RY(7)C1 s(1.39%)p39.16(54.62%)d31.53(43.98%)	0.000204072	2.487733332 Hartree
56	RY(8)C1 s(4.18%)p10.90(45.56%)d12.03(50.26%)	0.000151542	2.104108823 Hartree
57	RY(9)C1 s(4.80%)p5.72(27.49%)d14.09(67.70%)	0.000057665	1.736390882 Hartree
58	RY(10)C1 s(26.40%)p1.42(37.47%)d1.37(36.13%)	0.000041182	2.302161878 Hartree
59	RY(11)C1 s(18.61%)p0.85(15.83%)d3.52(65.57%)	0.000033654	1.880751660 Hartree
60	RY(12)C1 s(27.35%)p1.67(45.79%)d0.98(26.86%)	0.000021396	3.509201913 Hartree
61	RY(13)C1 s(3.66%)p14.09(51.55%)d12.24(44.79%)	0.000013219	2.153397183 Hartree
62	RY(14)C1 s(2.21%)p17.81(39.42%)d26.37(58.37%)	0.000006362	3.460219326 Hartree
63	RY(15)C1 s(22.01%)p0.64(14.13%)d2.90(63.86%)	0.000004112	3.181694590 Hartree
64	RY(16)C1 s(1.94%)p23.64(45.85%)d26.92(52.21%)	0.000002523	2.875024501 Hartree
65	RY(17)C1 s(19.16%)p1.95(37.31%)d2.27(43.53%)	0.000000411	6.348223927 Hartree
66	RY(18)C1 s(25.17%)p1.39(34.91%)d1.59(39.92%)	0.000000143	5.369852037 Hartree
67	RY(19)C1 s(0.12%)p99.99(15.77%)d99.99(84.11%)	0.000000001	3.231531737 Hartree
68	RY(20)C1 s(29.90%)p0.86(25.83%)d1.48(44.27%)	0.000000700	6.877611291 Hartree
69	RY(21)C1 s(11.76%)p4.43(52.07%)d3.08(36.17%)	0.000000010	3.557670896 Hartree
70	RY(22)C1 s(18.04%)p2.84(51.25%)d1.70(30.71%)	0.000000035	4.464404624 Hartree
71	RY(1)C2 s(0.91%)p99.96(90.56%)d9.42(8.54%)	0.006059991	1.416819652 Hartree
72	RY(2)C2 s(0.00%)p1.00(94.87%)d0.05(5.13%)	0.002931982	1.554912154 Hartree
73	RY(3)C2 s(10.79%)p7.33(79.13%)d0.93(10.08%)	0.002236758	1.010175107 Hartree
74	RY(4)C2 s(44.40%)p0.44(19.70%)d0.81(35.90%)	0.002005190	1.194194747 Hartree
75	RY(5)C2 s(0.00%)p1.00(17.19%)d4.82(82.81%)	0.001316695	2.692808917 Hartree
76	RY(6)C2 s(59.16%)p0.31(18.38%)d0.38(22.46%)	0.000657430	1.536521864 Hartree
77	RY(7)C2 s(0.16%)p12.50(1.97%)d99.99(97.88%)	0.000569467	2.423663687 Hartree
78	RY(8)C2 s(21.25%)p0.49(10.36%)d3.22(68.40%)	0.000333066	2.181039193 Hartree
79	RY(9)C2 s(1.85%)p28.02(51.78%)d25.10(46.37%)	0.000269445	1.493678215 Hartree
80	RY(10)C2 s(0.00%)p1.00(15.09%)d5.63(84.91%)	0.000228739	3.284923956 Hartree
81	RY(11)C2 s(7.45%)p3.14(23.37%)d9.29(69.18%)	0.000154334	3.502321972 Hartree
82	RY(12)C2 s(0.00%)p1.00(56.37%)d0.77(43.63%)	0.000043492	2.624364188 Hartree
83	RY(13)C2 s(17.95%)p1.15(20.64%)d3.42(61.42%)	0.000038020	2.081400154 Hartree
84	RY(14)C2 s(7.02%)p8.35(58.62%)d4.89(34.36%)	0.000023778	3.204592192 Hartree
85	RY(15)C2 s(2.98%)p11.29(33.60%)d21.30(63.42%)	0.000013861	2.139702494 Hartree
86	RY(16)C2 s(0.00%)p1.00(97.38%)d0.03(2.62%)	0.000007916	0.992552119 Hartree
87	RY(17)C2 s(10.77%)p1.04(11.18%)d7.24(78.05%)	0.000001544	3.732712316 Hartree
88	RY(18)C2 s(0.00%)p1.00(17.63%)d4.67(82.37%)	0.000000062	2.217303700 Hartree
89	RY(19)C2 s(63.51%)p0.24(15.49%)d0.33(21.00%)	0.000000048	11.513119560 Hartree
90	RY(20)C2 s(31.37%)p1.30(40.83%)d0.89(27.80%)	0.000000174	4.831044059 Hartree
91	RY(21)C2 s(19.54%)p1.81(35.34%)d2.31(45.12%)	0.000000257	4.829251586 Hartree
92	RY(22)C2 s(1.15%)p78.99(90.60%)d7.20(8.25%)	0.000000002	2.797400877 Hartree
93	RY(1)O3 s(0.00%)p1.00(99.47%)d0.01(0.53%)	0.006603786	0.647257654 Hartree
94	RY(2)O3 s(23.20%)p3.10(71.80%)d0.22(5.00%)	0.003290537	0.706552349 Hartree
95	RY(3)O3 s(5.28%)p14.86(78.45%)d3.08(16.27%)	0.000647722	1.281250995 Hartree
96	RY(4)O3 s(1.16%)p78.51(90.94%)d6.82(7.90%)	0.000433838	0.691968857 Hartree
97	RY(5)O3 s(14.23%)p3.41(48.56%)d2.62(37.21%)	0.000236694	2.001332034 Hartree
98	RY(6)O3 s(0.00%)p1.00(0.73%)d99.99(99.27%)	0.000093698	2.219121951 Hartree
99	RY(7)O3 s(38.97%)p0.17(6.51%)d1.40(54.52%)	0.000065719	1.953335214 Hartree
100	RY(8)O3 s(0.00%)p1.00(3.97%)d24.19(96.03%)	0.000064683	5.291586668 Hartree
101	RY(9)O3 s(0.00%)p1.00(31.76%)d2.15(68.24%)	0.000040253	2.198367622 Hartree
102	RY(10)O3 s(40.61%)p0.47(18.99%)d0.99(40.40%)	0.000023300	2.319668325 Hartree
103	RY(11)O3 s(0.00%)p1.00(63.77%)d0.57(36.23%)	0.000010294	2.372192783 Hartree
104	RY(12)O3 s(18.58%)p1.82(33.85%)d2.56(47.57%)	0.000010160	1.983636674 Hartree
105	RY(13)O3 s(35.03%)p0.17(5.85%)d1.69(59.12%)	0.000003838	3.207515849 Hartree
106	RY(14)O3 s(0.00%)p1.00(96.21%)d0.04(3.79%)	0.000000241	5.136369692 Hartree
107	RY(15)O3 s(1.06%)p69.32(73.46%)d24.04(25.48%)	0.000001236	3.512013549 Hartree
108	RY(16)O3 s(56.61%)p0.10(5.91%)d0.66(37.48%)	0.000000000	30.634822443 Hartree
109	RY(17)O3 s(2.30%)p27.68(63.79%)d14.71(33.91%)	0.000000064	5.466725918 Hartree
110	RY(18)O3 s(0.00%)p1.00(4.23%)d22.67(95.77%)	0.000000039	6.670007921 Hartree
111	RY(19)O3 s(10.63%)p2.68(28.53%)d5.72(60.84%)	0.000000451	5.914798063 Hartree
112	RY(20)O3 s(6.93%)p0.65(4.52%)d12.77(88.54%)	0.000000024	8.392768871 Hartree
113	RY(21)O3 s(8.55%)p6.00(51.30%)d4.70(40.15%)	0.000000402	4.858002426 Hartree
114	RY(22)O3 s(36.85%)p0.49(18.08%)d1.22(45.07%)	0.000000005	21.175029449 Hartree
115	RY(1)C4 s(24.42%)p2.12(51.82%)d0.97(23.76%)	0.002223513	1.500444171 Hartree
116	RY(2)C4 s(0.00%)p1.00(13.55%)d6.38(86.45%)	0.001660960	1.513825497 Hartree
117	RY(3)C4 s(0.74%)p99.69(74.18%)d33.70(25.08%)	0.000950199	1.036318395 Hartree
118	RY(4)C4 s(0.00%)p1.00(91.35%)d0.09(8.65%)	0.000306205	0.692932365 Hartree
119	RY(5)C4 s(37.73%)p0.54(20.45%)d1.11(41.82%)	0.000124076	3.821814417 Hartree
120	RY(6)C4 s(35.34%)p0.80(28.43%)d1.03(36.24%)	0.000085568	3.490296280 Hartree
121	RY(7)C4 s(0.00%)p1.00(20.16%)d3.96(79.84%)	0.000018145	1.885969764 Hartree
122	RY(8)C4 s(29.14%)p1.81(52.85%)d0.62(18.02%)	0.000015615	1.057249300 Hartree
123	RY(9)C4 s(30.93%)p1.20(37.23%)d1.03(31.84%)	0.000009757	6.489608102 Hartree
124	RY(10)C4 s(24.30%)p2.18(52.96%)d0.94(22.75%)	0.000003604	5.188788466 Hartree
125	RY(11)C4 s(13.56%)p4.25(57.71%)d2.12(28.72%)	0.000001142	2.695130305 Hartree
126	RY(12)C4 s(35.59%)p0.72(25.57%)d1.09(38.84%)	0.000002016	3.565394727 Hartree
127	RY(13)C4 s(23.19%)p0.96(22.37%)d2.35(54.43%)	0.000000057	4.022798908 Hartree
128	RY(14)C4 s(0.00%)p1.00(41.57%)d1.41(58.43%)	0.000000562	1.613070370 Hartree
129	RY(15)C4 s(0.00%)p1.00(47.88%)d1.09(52.12%)	0.000000013	3.568224578 Hartree
130	RY(16)C4 s(3.97%)p12.59(49.91%)d11.63(46.13%)	0.000000023	3.221728114 Hartree
131	RY(17)C4 s(11.21%)p4.71(52.74%)d3.22(36.05%)	0.000000126	1.765725428 Hartree
132	RY(18)C4 s(0.00%)p1.00(39.96%)d1.50(60.04%)	0.000001096	1.732351036 Hartree
133	RY(19)C4 s(18.68%)p2.43(45.32%)d1.93(36.00%)	0.000000311	1.873699679 Hartree
134	RY(20)C4 s(0.00%)p1.00(45.66%)d1.19(54.34%)	0.000000041	2.291678742 Hartree
135	RY(21)C4 s(3.06%)p7.21(22.05%)d24.48(74.89%)	0.000000000	3.051703452 Hartree
136	RY(22)C4 s(8.02%)p0.86(6.91%)d10.61(85.07%)	0.000000001	4.750200361 Hartree
137	RY(1)C5 s(0.07%)p99.99(92.61%)d99.63(7.31%)	0.005349948	1.435095849 Hartree
138	RY(2)C5 s(0.45%)p99.99(96.73%)d6.21(2.82%)	0.002295527	1.043754343 Hartree
139	RY(3)C5 s(4.91%)p16.65(81.79%)d2.71(13.30%)	0.001177164	0.471621027 Hartree
140	RY(4)C5 s(61.26%)p0.09(5.78%)d0.54(32.96%)	0.000754302	1.448459965 Hartree
141	RY(5)C5 s(2.04%)p6.46(13.19%)d41.53(84.77%)	0.000466357	2.121179629 Hartree
142	RY(6)C5 s(14.64%)p1.04(15.21%)d4.79(70.16%)	0.000240500	2.087080934 Hartree
143	RY(7)C5 s(1.42%)p38.65(55.00%)d30.62(43.57%)	0.000205451	2.458488953 Hartree
144	RY(8)C5 s(4.20%)p10.76(45.21%)d12.04(50.59%)	0.000151892	2.116491758 Hartree
145	RY(9)C5 s(4.95%)p5.61(27.77%)d13.60(67.28%)	0.000057309	1.751542923 Hartree
146	RY(10)C5 s(26.25%)p1.41(37.10%)d1.40(36.66%)	0.000041136	2.301190376 Hartree
147	RY(11)C5 s(18.63%)p0.85(15.86%)d3.52(65.52%)	0.000033655	1.879100444 Hartree
148	RY(12)C5 s(27.32%)p1.68(45.82%)d0.98(26.85%)	0.000021389	3.512317962 Hartree
149	RY(13)C5 s(3.66%)p14.09(51.61%)d12.21(44.73%)	0.000013216	2.155560207 Hartree
150	RY(14)C5 s(2.21%)p17.82(39.42%)d26.38(58.37%)	0.000006363	3.460992594 Hartree
151	RY(15)C5 s(22.01%)p0.64(14.13%)d2.90(63.86%)	0.000004113	3.180548780 Hartree
152	RY(16)C5 s(1.94%)p23.66(45.84%)d26.95(52.22%)	0.000002523	2.874784608 Hartree
153	RY(17)C5 s(19.16%)p1.95(37.31%)d2.27(43.53%)	0.000000411	6.347706851 Hartree
154	RY(18)C5 s(18.05%)p2.84(51.25%)d1.70(30.70%)	0.000000035	4.465258758 Hartree
155	RY(19)C5 s(0.12%)p99.99(15.77%)d99.99(84.11%)	0.000000001	3.231574298 Hartree
156	RY(20)C5 s(11.75%)p4.43(52.08%)d3.08(36.17%)	0.000000010	3.557083204 Hartree
157	RY(21)C5 s(29.91%)p0.86(25.83%)d1.48(44.27%)	0.000000700	6.878913599 Hartree
158	RY(22)C5 s(25.17%)p1.39(34.91%)d1.59(39.92%)	0.000000143	5.369574866 Hartree
159	RY(1)C6 s(0.08%)p99.99(92.97%)d89.96(6.95%)	0.005613696	1.374818350 Hartree
160	RY(2)C6 s(0.04%)p99.99(99.40%)d15.69(0.56%)	0.001718599	1.360459167 Hartree
161	RY(3)C6 s(0.11%)p99.99(79.24%)d99.99(20.65%)	0.000938661	0.438380400 Hartree
162	RY(4)C6 s(20.77%)p0.18(3.72%)d3.63(75.50%)	0.000500968	2.209634587 Hartree
163	RY(5)C6 s(27.96%)p0.13(3.64%)d2.45(68.40%)	0.000437053	2.221619348 Hartree
164	RY(6)C6 s(0.46%)p70.98(32.42%)d99.99(67.12%)	0.000225843	2.867798336 Hartree
165	RY(7)C6 s(3.44%)p4.20(14.45%)d23.89(82.12%)	0.000090970	2.287739232 Hartree
166	RY(8)C6 s(20.68%)p1.95(40.25%)d1.89(39.06%)	0.000058154	1.777432062 Hartree
167	RY(9)C6 s(18.19%)p2.12(38.55%)d2.38(43.26%)	0.000037211	1.972672683 Hartree
168	RY(10)C6 s(15.94%)p2.23(35.47%)d3.05(48.59%)	0.000018929	2.888641116 Hartree
169	RY(11)C6 s(12.66%)p1.42(18.01%)d5.48(69.33%)	0.000011538	2.222301777 Hartree
170	RY(12)C6 s(23.39%)p1.62(37.96%)d1.65(38.65%)	0.000009497	1.445973682 Hartree
171	RY(13)C6 s(16.66%)p2.31(38.47%)d2.69(44.88%)	0.000005238	5.038839566 Hartree
172	RY(14)C6 s(5.45%)p6.66(36.29%)d10.70(58.27%)	0.000002857	2.760686379 Hartree
173	RY(15)C6 s(11.76%)p4.05(47.64%)d3.45(40.59%)	0.000000397	2.507407297 Hartree
174	RY(16)C6 s(1.41%)p56.32(79.49%)d13.53(19.10%)	0.000000005	2.682526137 Hartree
175	RY(17)C6 s(0.02%)p99.99(14.95%)d99.99(85.04%)	0.000000000	3.249208754 Hartree
176	RY(18)C6 s(29.34%)p1.05(30.79%)d1.36(39.87%)	0.000000178	5.414051958 Hartree
177	RY(19)C6 s(28.84%)p0.45(13.07%)d2.01(58.09%)	0.000001111	1.913884373 Hartree
178	RY(20)C6 s(6.24%)p7.88(49.14%)d7.15(44.62%)	0.000001601	1.981483654 Hartree
179	RY(21)C6 s(19.71%)p2.40(47.32%)d1.67(32.98%)	0.000000008	5.641322123 Hartree
180	RY(22)C6 s(36.98%)p1.27(46.94%)d0.43(16.07%)	0.000000573	8.098628264 Hartree
181	RY(1)C7 s(0.23%)p99.99(92.91%)d30.26(6.86%)	0.005549019	1.366507080 Hartree
182	RY(2)C7 s(0.00%)p1.00(99.55%)d0.00(0.45%)	0.001710942	1.396569144 Hartree
183	RY(3)C7 s(0.12%)p99.99(81.35%)d99.99(18.53%)	0.001178857	0.418741820 Hartree
184	RY(4)C7 s(41.94%)p0.05(2.08%)d1.33(55.98%)	0.000427854	2.137218141 Hartree
185	RY(5)C7 s(0.00%)p1.00(1.95%)d50.30(98.05%)	0.000388676	2.592643802 Hartree
186	RY(6)C7 s(0.00%)p1.00(56.09%)d0.78(43.91%)	0.000299995	1.904759447 Hartree
187	RY(7)C7 s(6.34%)p3.30(20.92%)d11.48(72.74%)	0.000090275	3.493072136 Hartree
188	RY(8)C7 s(0.00%)p1.00(70.69%)d0.41(29.31%)	0.000049447	2.280403189 Hartree
189	RY(9)C7 s(51.08%)p0.12(5.91%)d0.84(43.01%)	0.000042306	2.818292610 Hartree
190	RY(10)C7 s(25.49%)p2.14(54.60%)d0.78(19.91%)	0.000012151	1.919038753 Hartree
191	RY(11)C7 s(0.00%)p1.00(6.82%)d13.67(93.18%)	0.000009733	2.589266896 Hartree
192	RY(12)C7 s(4.41%)p13.20(58.24%)d8.47(37.34%)	0.000005827	1.905704155 Hartree
193	RY(13)C7 s(34.08%)p0.88(29.99%)d1.05(35.94%)	0.000004526	2.203703196 Hartree
194	RY(14)C7 s(0.00%)p1.00(57.17%)d0.75(42.83%)	0.000002535	2.617764278 Hartree
195	RY(15)C7 s(58.55%)p0.47(27.31%)d0.24(14.14%)	0.000001867	7.406481064 Hartree
196	RY(16)C7 s(47.91%)p0.59(28.49%)d0.49(23.60%)	0.000000032	9.886016044 Hartree
197	RY(17)C7 s(10.43%)p5.64(58.79%)d2.95(30.78%)	0.000000575	1.716657839 Hartree
198	RY(18)C7 s(0.08%)p6.73(0.51%)d99.99(99.41%)	0.000000000	3.377155614 Hartree
199	RY(19)C7 s(0.11%)p99.99(98.03%)d16.87(1.86%)	0.000000000	2.788314579 Hartree
200	RY(20)C7 s(0.00%)p1.00(8.04%)d11.44(91.96%)	0.000000449	1.967039008 Hartree
201	RY(21)C7 s(9.36%)p2.45(22.92%)d7.23(67.71%)	0.000000049	2.197529006 Hartree
202	RY(22)C7 s(10.00%)p1.78(17.83%)d7.22(72.18%)	0.000000805	4.418816347 Hartree
203	RY(1)C8 s(0.08%)p99.99(92.97%)d89.98(6.95%)	0.005613680	1.374798834 Hartree
204	RY(2)C8 s(0.04%)p99.99(99.38%)d15.43(0.58%)	0.001719446	1.359709873 Hartree
205	RY(3)C8 s(0.26%)p99.99(78.03%)d83.88(21.71%)	0.000937602	0.446665263 Hartree
206	RY(4)C8 s(20.21%)p0.25(5.15%)d3.69(74.64%)	0.000497250	2.197567789 Hartree
207	RY(5)C8 s(28.37%)p0.12(3.52%)d2.40(68.11%)	0.000438829	2.229726776 Hartree
208	RY(6)C8 s(0.46%)p70.93(32.44%)d99.99(67.10%)	0.000225859	2.867293581 Hartree
209	RY(7)C8 s(3.43%)p4.22(14.47%)d23.93(82.10%)	0.000090972	2.288115934 Hartree
210	RY(8)C8 s(20.65%)p1.95(40.22%)d1.89(39.13%)	0.000058213	1.775866023 Hartree
211	RY(9)C8 s(18.23%)p2.11(38.47%)d2.38(43.30%)	0.000037217	1.973304864 Hartree
212	RY(10)C8 s(15.94%)p2.23(35.48%)d3.05(48.58%)	0.000018930	2.888326171 Hartree
213	RY(11)C8 s(12.57%)p1.43(18.02%)d5.52(69.41%)	0.000011544	2.220833411 Hartree
214	RY(12)C8 s(23.49%)p1.61(37.91%)d1.64(38.60%)	0.000009502	1.446652707 Hartree
215	RY(13)C8 s(16.66%)p2.31(38.47%)d2.69(44.87%)	0.000005238	5.038479304 Hartree
216	RY(14)C8 s(5.44%)p6.67(36.30%)d10.71(58.26%)	0.000002858	2.758923814 Hartree
217	RY(15)C8 s(6.24%)p7.88(49.15%)d7.15(44.61%)	0.000001602	1.982193523 Hartree
218	RY(16)C8 s(1.41%)p56.39(79.49%)d13.55(19.10%)	0.000000005	2.682268522 Hartree
219	RY(17)C8 s(29.34%)p1.05(30.79%)d1.36(39.87%)	0.000000178	5.414246468 Hartree
220	RY(18)C8 s(0.02%)p99.99(14.95%)d99.99(85.04%)	0.000000000	3.249208542 Hartree
221	RY(19)C8 s(36.99%)p1.27(46.94%)d0.43(16.07%)	0.000000573	8.099087205 Hartree
222	RY(20)C8 s(28.85%)p0.45(13.07%)d2.01(58.09%)	0.000001111	1.913865090 Hartree
223	RY(21)C8 s(19.71%)p2.40(47.32%)d1.67(32.98%)	0.000000008	5.641112805 Hartree
224	RY(22)C8 s(11.76%)p4.05(47.64%)d3.45(40.59%)	0.000000397	2.507435138 Hartree
225	RY(1)H9 s(97.11%)p0.03(2.89%)	0.001303415	0.739182428 Hartree
226	RY(2)H9 s(65.17%)p0.53(34.83%)	0.000252218	2.673412784 Hartree
227	RY(3)H9 s(0.57%)p99.99(99.43%)	0.000131585	1.823335251 Hartree
228	RY(4)H9 s(3.59%)p26.86(96.41%)	0.000059406	2.210965227 Hartree
229	RY(5)H9 s(33.62%)p1.97(66.38%)	0.000035776	2.214588374 Hartree
230	RY(1)H10 s(95.36%)p0.05(4.64%)	0.001215158	0.852626413 Hartree
231	RY(2)H10 s(64.28%)p0.56(35.72%)	0.000165884	2.520993718 Hartree
232	RY(3)H10 s(0.02%)p99.99(99.98%)	0.000134471	1.804068965 Hartree
233	RY(4)H10 s(0.26%)p99.99(99.74%)	0.000042898	2.199061440 Hartree
234	RY(5)H10 s(40.15%)p1.49(59.85%)	0.000022084	2.264059312 Hartree
235	RY(1)H11 s(92.07%)p0.09(7.93%)	0.000949293	0.985547051 Hartree
236	RY(2)H11 s(30.47%)p2.28(69.53%)	0.000139592	2.070056136 Hartree
237	RY(3)H11 s(39.84%)p1.51(60.16%)	0.000136757	2.143506995 Hartree
238	RY(4)H11 s(0.00%)p1.00(100.00%)	0.000044164	2.199735693 Hartree
239	RY(5)H11 s(37.68%)p1.65(62.32%)	0.000020480	2.256363472 Hartree
240	RY(1)H12 s(95.36%)p0.05(4.64%)	0.001215158	0.852626413 Hartree
241	RY(2)H12 s(64.28%)p0.56(35.72%)	0.000165884	2.520993719 Hartree
242	RY(3)H12 s(0.02%)p99.99(99.98%)	0.000134471	1.804068965 Hartree
243	RY(4)H12 s(0.26%)p99.99(99.74%)	0.000042898	2.199061440 Hartree
244	RY(5)H12 s(40.15%)p1.49(59.85%)	0.000022084	2.264059312 Hartree
245	RY(1)H13 s(97.11%)p0.03(2.89%)	0.001303415	0.739182428 Hartree
246	RY(2)H13 s(65.17%)p0.53(34.83%)	0.000252218	2.673412784 Hartree
247	RY(3)H13 s(0.57%)p99.99(99.43%)	0.000131585	1.823335251 Hartree
248	RY(4)H13 s(3.59%)p26.86(96.41%)	0.000059406	2.210965227 Hartree
249	RY(5)H13 s(33.62%)p1.97(66.38%)	0.000035776	2.214588374 Hartree
250	RY(1)H14 s(99.73%)p0.00(0.27%)	0.000488860	0.439425590 Hartree
251	RY(2)H14 s(0.00%)p1.00(100.00%)	0.000064226	1.865039673 Hartree
252	RY(3)H14 s(8.07%)p11.40(91.93%)	0.000061392	2.289824879 Hartree
253	RY(4)H14 s(91.31%)p0.10(8.69%)	0.000038038	2.461551868 Hartree
254	RY(5)H14 s(0.96%)p99.99(99.04%)	0.000005681	2.119459973 Hartree
255	RY(1)H15 s(98.93%)p0.01(1.07%)	0.001394607	0.453855311 Hartree
256	RY(2)H15 s(25.28%)p2.96(74.72%)	0.000088523	2.079127373 Hartree
257	RY(3)H15 s(4.84%)p19.66(95.16%)	0.000064995	2.111430007 Hartree
258	RY(4)H15 s(67.07%)p0.49(32.93%)	0.000038177	2.339297150 Hartree
259	RY(5)H15 s(3.93%)p24.43(96.07%)	0.000024645	2.212837307 Hartree
260	RY(1)H16 s(98.93%)p0.01(1.07%)	0.001394607	0.453855310 Hartree
261	RY(2)H16 s(25.28%)p2.96(74.72%)	0.000088523	2.079127373 Hartree
262	RY(3)H16 s(4.84%)p19.66(95.16%)	0.000064995	2.111430007 Hartree
263	RY(4)H16 s(67.07%)p0.49(32.93%)	0.000038177	2.339297150 Hartree
264	RY(5)H16 s(3.93%)p24.43(96.07%)	0.000024645	2.212837307 Hartree

Natural Bond Orbitals

Display Range		- / 264
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1568	1.999985823	-10.175553442 Hartree
2	CR(1)C2	1569	1.999985344	-10.229426971 Hartree
3	CR(1)O3	1570	1.999994128	-19.140517631 Hartree
4	CR(1)C4	1571	1.999985374	-10.220801585 Hartree
5	CR(1)C5	1572	1.999985823	-10.175553442 Hartree
6	CR(1)C6	1573	1.999986273	-10.179295533 Hartree
7	CR(1)C7	1574	1.999986299	-10.175149744 Hartree
8	CR(1)C8	1575	1.999986273	-10.179295533 Hartree
9	LP(1)O3	1576	1.939792284	-0.492338868 Hartree
10	LP(2)O3	1577	1.933365007	-0.304344589 Hartree
11	BD(1)C1-C2	1578, 1579	1.977783190	-0.605840358 Hartree
12	BD(1)C1-C8	1580, 1581	1.976099212	-0.594141598 Hartree
13	BD(2)C1-C8	1582, 1583	1.674630871	-0.253452178 Hartree
14	BD(1)C1-H9	1584, 1585	1.978281037	-0.484084320 Hartree
15	BD(1)C2-O3	1586, 1587	1.990302962	-0.768232125 Hartree
16	BD(1)C2-C5	1588, 1589	1.977806858	-0.605823574 Hartree
17	BD(2)C2-C5	1590, 1591	1.653560027	-0.258689357 Hartree
18	BD(1)O3-C4	1592, 1593	1.981057875	-0.708774921 Hartree
19	BD(1)C4-H14	1594, 1595	1.992123777	-0.495202596 Hartree
20	BD(1)C4-H15	1596, 1597	1.995894576	-0.496617014 Hartree
21	BD(1)C4-H16	1598, 1599	1.995894576	-0.496617014 Hartree
22	BD(1)C5-C6	1600, 1601	1.976096548	-0.594139196 Hartree
23	BD(1)C5-H13	1602, 1603	1.978274421	-0.484084938 Hartree
24	BD(1)C6-C7	1604, 1605	1.979201976	-0.593003972 Hartree
25	BD(2)C6-C7	1606, 1607	1.668896787	-0.251967664 Hartree
26	BD(1)C6-H12	1608, 1609	1.980988890	-0.484233148 Hartree
27	BD(1)C7-C8	1610, 1611	1.979201810	-0.593004721 Hartree
28	BD(1)C7-H11	1612, 1613	1.980718948	-0.482408967 Hartree
29	BD(1)C8-H10	1614, 1615	1.980988866	-0.484233170 Hartree
30	BD*(1)C1-C2		0.029367019	0.571324313 Hartree
31	BD*(1)C1-C8		0.014122125	0.575581426 Hartree
32	BD*(2)C1-C8		0.337936729	0.028307384 Hartree
33	BD*(1)C1-H9		0.013423190	0.432338064 Hartree
34	BD*(1)C2-O3		0.029975825	0.352954088 Hartree
35	BD*(1)C2-C5		0.029434959	0.571252819 Hartree
36	BD*(2)C2-C5		0.360860241	0.027317152 Hartree
37	BD*(1)O3-C4		0.008273646	0.282216475 Hartree
38	BD*(1)C4-H14		0.009618311	0.390053655 Hartree
39	BD*(1)C4-H15		0.019531652	0.377568492 Hartree
40	BD*(1)C4-H16		0.019531652	0.377568492 Hartree
41	BD*(1)C5-C6		0.014123227	0.575574579 Hartree
42	BD*(1)C5-H13		0.013423190	0.432343313 Hartree
43	BD*(1)C6-C7		0.015164570	0.575132193 Hartree
44	BD*(2)C6-C7		0.340718220	0.029079867 Hartree
45	BD*(1)C6-H12		0.014032451	0.433081369 Hartree
46	BD*(1)C7-C8		0.015163993	0.575134114 Hartree
47	BD*(1)C7-H11		0.013961332	0.436449067 Hartree
48	BD*(1)C8-H10		0.014032125	0.433081687 Hartree
49	RY(1)C1	1616	0.005342036	1.435943484 Hartree
50	RY(2)C1	1617	0.002297876	1.043806398 Hartree
51	RY(3)C1	1618	0.001145071	0.461027573 Hartree
52	RY(4)C1	1619	0.000750520	1.424591653 Hartree
53	RY(5)C1	1620	0.000475880	2.166974824 Hartree
54	RY(6)C1	1621	0.000240698	2.076020330 Hartree
55	RY(7)C1	1622	0.000204072	2.487733332 Hartree
56	RY(8)C1	1623	0.000151542	2.104108823 Hartree
57	RY(9)C1	1624	0.000057665	1.736390882 Hartree
58	RY(10)C1	1625	0.000041182	2.302161878 Hartree
59	RY(11)C1	1626	0.000033654	1.880751660 Hartree
60	RY(12)C1	1627	0.000021396	3.509201913 Hartree
61	RY(13)C1	1628	0.000013219	2.153397183 Hartree
62	RY(14)C1	1629	0.000006362	3.460219326 Hartree
63	RY(15)C1	1630	0.000004112	3.181694590 Hartree
64	RY(16)C1	1631	0.000002523	2.875024501 Hartree
65	RY(17)C1	1632	0.000000411	6.348223927 Hartree
66	RY(18)C1	1633	0.000000143	5.369852037 Hartree
67	RY(19)C1	1634	0.000000001	3.231531737 Hartree
68	RY(20)C1	1635	0.000000700	6.877611291 Hartree
69	RY(21)C1	1636	0.000000010	3.557670896 Hartree
70	RY(22)C1	1637	0.000000035	4.464404624 Hartree
71	RY(1)C2	1638	0.006059991	1.416819652 Hartree
72	RY(2)C2	1639	0.002931982	1.554912154 Hartree
73	RY(3)C2	1640	0.002236758	1.010175107 Hartree
74	RY(4)C2	1641	0.002005190	1.194194747 Hartree
75	RY(5)C2	1642	0.001316695	2.692808917 Hartree
76	RY(6)C2	1643	0.000657430	1.536521864 Hartree
77	RY(7)C2	1644	0.000569467	2.423663687 Hartree
78	RY(8)C2	1645	0.000333066	2.181039193 Hartree
79	RY(9)C2	1646	0.000269445	1.493678215 Hartree
80	RY(10)C2	1647	0.000228739	3.284923956 Hartree
81	RY(11)C2	1648	0.000154334	3.502321972 Hartree
82	RY(12)C2	1649	0.000043492	2.624364188 Hartree
83	RY(13)C2	1650	0.000038020	2.081400154 Hartree
84	RY(14)C2	1651	0.000023778	3.204592192 Hartree
85	RY(15)C2	1652	0.000013861	2.139702494 Hartree
86	RY(16)C2	1653	0.000007916	0.992552119 Hartree
87	RY(17)C2	1654	0.000001544	3.732712316 Hartree
88	RY(18)C2	1655	0.000000062	2.217303700 Hartree
89	RY(19)C2	1656	0.000000048	11.513119560 Hartree
90	RY(20)C2	1657	0.000000174	4.831044059 Hartree
91	RY(21)C2	1658	0.000000257	4.829251586 Hartree
92	RY(22)C2	1659	0.000000002	2.797400877 Hartree
93	RY(1)O3	1660	0.006603786	0.647257654 Hartree
94	RY(2)O3	1661	0.003290537	0.706552349 Hartree
95	RY(3)O3	1662	0.000647722	1.281250995 Hartree
96	RY(4)O3	1663	0.000433838	0.691968857 Hartree
97	RY(5)O3	1664	0.000236694	2.001332034 Hartree
98	RY(6)O3	1665	0.000093698	2.219121951 Hartree
99	RY(7)O3	1666	0.000065719	1.953335214 Hartree
100	RY(8)O3	1667	0.000064683	5.291586668 Hartree
101	RY(9)O3	1668	0.000040253	2.198367622 Hartree
102	RY(10)O3	1669	0.000023300	2.319668325 Hartree
103	RY(11)O3	1670	0.000010294	2.372192783 Hartree
104	RY(12)O3	1671	0.000010160	1.983636674 Hartree
105	RY(13)O3	1672	0.000003838	3.207515849 Hartree
106	RY(14)O3	1673	0.000000241	5.136369692 Hartree
107	RY(15)O3	1674	0.000001236	3.512013549 Hartree
108	RY(16)O3	1675	0.000000000	30.634822443 Hartree
109	RY(17)O3	1676	0.000000064	5.466725918 Hartree
110	RY(18)O3	1677	0.000000039	6.670007921 Hartree
111	RY(19)O3	1678	0.000000451	5.914798063 Hartree
112	RY(20)O3	1679	0.000000024	8.392768871 Hartree
113	RY(21)O3	1680	0.000000402	4.858002426 Hartree
114	RY(22)O3	1681	0.000000005	21.175029449 Hartree
115	RY(1)C4	1682	0.002223513	1.500444171 Hartree
116	RY(2)C4	1683	0.001660960	1.513825497 Hartree
117	RY(3)C4	1684	0.000950199	1.036318395 Hartree
118	RY(4)C4	1685	0.000306205	0.692932365 Hartree
119	RY(5)C4	1686	0.000124076	3.821814417 Hartree
120	RY(6)C4	1687	0.000085568	3.490296280 Hartree
121	RY(7)C4	1688	0.000018145	1.885969764 Hartree
122	RY(8)C4	1689	0.000015615	1.057249300 Hartree
123	RY(9)C4	1690	0.000009757	6.489608102 Hartree
124	RY(10)C4	1691	0.000003604	5.188788466 Hartree
125	RY(11)C4	1692	0.000001142	2.695130305 Hartree
126	RY(12)C4	1693	0.000002016	3.565394727 Hartree
127	RY(13)C4	1694	0.000000057	4.022798908 Hartree
128	RY(14)C4	1695	0.000000562	1.613070370 Hartree
129	RY(15)C4	1696	0.000000013	3.568224578 Hartree
130	RY(16)C4	1697	0.000000023	3.221728114 Hartree
131	RY(17)C4	1698	0.000000126	1.765725428 Hartree
132	RY(18)C4	1699	0.000001096	1.732351036 Hartree
133	RY(19)C4	1700	0.000000311	1.873699679 Hartree
134	RY(20)C4	1701	0.000000041	2.291678742 Hartree
135	RY(21)C4	1702	0.000000000	3.051703452 Hartree
136	RY(22)C4	1703	0.000000001	4.750200361 Hartree
137	RY(1)C5	1704	0.005349948	1.435095849 Hartree
138	RY(2)C5	1705	0.002295527	1.043754343 Hartree
139	RY(3)C5	1706	0.001177164	0.471621027 Hartree
140	RY(4)C5	1707	0.000754302	1.448459965 Hartree
141	RY(5)C5	1708	0.000466357	2.121179629 Hartree
142	RY(6)C5	1709	0.000240500	2.087080934 Hartree
143	RY(7)C5	1710	0.000205451	2.458488953 Hartree
144	RY(8)C5	1711	0.000151892	2.116491758 Hartree
145	RY(9)C5	1712	0.000057309	1.751542923 Hartree
146	RY(10)C5	1713	0.000041136	2.301190376 Hartree
147	RY(11)C5	1714	0.000033655	1.879100444 Hartree
148	RY(12)C5	1715	0.000021389	3.512317962 Hartree
149	RY(13)C5	1716	0.000013216	2.155560207 Hartree
150	RY(14)C5	1717	0.000006363	3.460992594 Hartree
151	RY(15)C5	1718	0.000004113	3.180548780 Hartree
152	RY(16)C5	1719	0.000002523	2.874784608 Hartree
153	RY(17)C5	1720	0.000000411	6.347706851 Hartree
154	RY(18)C5	1721	0.000000035	4.465258758 Hartree
155	RY(19)C5	1722	0.000000001	3.231574298 Hartree
156	RY(20)C5	1723	0.000000010	3.557083204 Hartree
157	RY(21)C5	1724	0.000000700	6.878913599 Hartree
158	RY(22)C5	1725	0.000000143	5.369574866 Hartree
159	RY(1)C6	1726	0.005613696	1.374818350 Hartree
160	RY(2)C6	1727	0.001718599	1.360459167 Hartree
161	RY(3)C6	1728	0.000938661	0.438380400 Hartree
162	RY(4)C6	1729	0.000500968	2.209634587 Hartree
163	RY(5)C6	1730	0.000437053	2.221619348 Hartree
164	RY(6)C6	1731	0.000225843	2.867798336 Hartree
165	RY(7)C6	1732	0.000090970	2.287739232 Hartree
166	RY(8)C6	1733	0.000058154	1.777432062 Hartree
167	RY(9)C6	1734	0.000037211	1.972672683 Hartree
168	RY(10)C6	1735	0.000018929	2.888641116 Hartree
169	RY(11)C6	1736	0.000011538	2.222301777 Hartree
170	RY(12)C6	1737	0.000009497	1.445973682 Hartree
171	RY(13)C6	1738	0.000005238	5.038839566 Hartree
172	RY(14)C6	1739	0.000002857	2.760686379 Hartree
173	RY(15)C6	1740	0.000000397	2.507407297 Hartree
174	RY(16)C6	1741	0.000000005	2.682526137 Hartree
175	RY(17)C6	1742	0.000000000	3.249208754 Hartree
176	RY(18)C6	1743	0.000000178	5.414051958 Hartree
177	RY(19)C6	1744	0.000001111	1.913884373 Hartree
178	RY(20)C6	1745	0.000001601	1.981483654 Hartree
179	RY(21)C6	1746	0.000000008	5.641322123 Hartree
180	RY(22)C6	1747	0.000000573	8.098628264 Hartree
181	RY(1)C7	1748	0.005549019	1.366507080 Hartree
182	RY(2)C7	1749	0.001710942	1.396569144 Hartree
183	RY(3)C7	1750	0.001178857	0.418741820 Hartree
184	RY(4)C7	1751	0.000427854	2.137218141 Hartree
185	RY(5)C7	1752	0.000388676	2.592643802 Hartree
186	RY(6)C7	1753	0.000299995	1.904759447 Hartree
187	RY(7)C7	1754	0.000090275	3.493072136 Hartree
188	RY(8)C7	1755	0.000049447	2.280403189 Hartree
189	RY(9)C7	1756	0.000042306	2.818292610 Hartree
190	RY(10)C7	1757	0.000012151	1.919038753 Hartree
191	RY(11)C7	1758	0.000009733	2.589266896 Hartree
192	RY(12)C7	1759	0.000005827	1.905704155 Hartree
193	RY(13)C7	1760	0.000004526	2.203703196 Hartree
194	RY(14)C7	1761	0.000002535	2.617764278 Hartree
195	RY(15)C7	1762	0.000001867	7.406481064 Hartree
196	RY(16)C7	1763	0.000000032	9.886016044 Hartree
197	RY(17)C7	1764	0.000000575	1.716657839 Hartree
198	RY(18)C7	1765	0.000000000	3.377155614 Hartree
199	RY(19)C7	1766	0.000000000	2.788314579 Hartree
200	RY(20)C7	1767	0.000000449	1.967039008 Hartree
201	RY(21)C7	1768	0.000000049	2.197529006 Hartree
202	RY(22)C7	1769	0.000000805	4.418816347 Hartree
203	RY(1)C8	1770	0.005613680	1.374798834 Hartree
204	RY(2)C8	1771	0.001719446	1.359709873 Hartree
205	RY(3)C8	1772	0.000937602	0.446665263 Hartree
206	RY(4)C8	1773	0.000497250	2.197567789 Hartree
207	RY(5)C8	1774	0.000438829	2.229726776 Hartree
208	RY(6)C8	1775	0.000225859	2.867293581 Hartree
209	RY(7)C8	1776	0.000090972	2.288115934 Hartree
210	RY(8)C8	1777	0.000058213	1.775866023 Hartree
211	RY(9)C8	1778	0.000037217	1.973304864 Hartree
212	RY(10)C8	1779	0.000018930	2.888326171 Hartree
213	RY(11)C8	1780	0.000011544	2.220833411 Hartree
214	RY(12)C8	1781	0.000009502	1.446652707 Hartree
215	RY(13)C8	1782	0.000005238	5.038479304 Hartree
216	RY(14)C8	1783	0.000002858	2.758923814 Hartree
217	RY(15)C8	1784	0.000001602	1.982193523 Hartree
218	RY(16)C8	1785	0.000000005	2.682268522 Hartree
219	RY(17)C8	1786	0.000000178	5.414246468 Hartree
220	RY(18)C8	1787	0.000000000	3.249208542 Hartree
221	RY(19)C8	1788	0.000000573	8.099087205 Hartree
222	RY(20)C8	1789	0.000001111	1.913865090 Hartree
223	RY(21)C8	1790	0.000000008	5.641112805 Hartree
224	RY(22)C8	1791	0.000000397	2.507435138 Hartree
225	RY(1)H9	1792	0.001303415	0.739182428 Hartree
226	RY(2)H9	1793	0.000252218	2.673412784 Hartree
227	RY(3)H9	1794	0.000131585	1.823335251 Hartree
228	RY(4)H9	1795	0.000059406	2.210965227 Hartree
229	RY(5)H9	1796	0.000035776	2.214588374 Hartree
230	RY(1)H10	1797	0.001215158	0.852626413 Hartree
231	RY(2)H10	1798	0.000165884	2.520993718 Hartree
232	RY(3)H10	1799	0.000134471	1.804068965 Hartree
233	RY(4)H10	1800	0.000042898	2.199061440 Hartree
234	RY(5)H10	1801	0.000022084	2.264059312 Hartree
235	RY(1)H11	1802	0.000949293	0.985547051 Hartree
236	RY(2)H11	1803	0.000139592	2.070056136 Hartree
237	RY(3)H11	1804	0.000136757	2.143506995 Hartree
238	RY(4)H11	1805	0.000044164	2.199735693 Hartree
239	RY(5)H11	1806	0.000020480	2.256363472 Hartree
240	RY(1)H12	1807	0.001215158	0.852626413 Hartree
241	RY(2)H12	1808	0.000165884	2.520993719 Hartree
242	RY(3)H12	1809	0.000134471	1.804068965 Hartree
243	RY(4)H12	1810	0.000042898	2.199061440 Hartree
244	RY(5)H12	1811	0.000022084	2.264059312 Hartree
245	RY(1)H13	1812	0.001303415	0.739182428 Hartree
246	RY(2)H13	1813	0.000252218	2.673412784 Hartree
247	RY(3)H13	1814	0.000131585	1.823335251 Hartree
248	RY(4)H13	1815	0.000059406	2.210965227 Hartree
249	RY(5)H13	1816	0.000035776	2.214588374 Hartree
250	RY(1)H14	1817	0.000488860	0.439425590 Hartree
251	RY(2)H14	1818	0.000064226	1.865039673 Hartree
252	RY(3)H14	1819	0.000061392	2.289824879 Hartree
253	RY(4)H14	1820	0.000038038	2.461551868 Hartree
254	RY(5)H14	1821	0.000005681	2.119459973 Hartree
255	RY(1)H15	1822	0.001394607	0.453855311 Hartree
256	RY(2)H15	1823	0.000088523	2.079127373 Hartree
257	RY(3)H15	1824	0.000064995	2.111430007 Hartree
258	RY(4)H15	1825	0.000038177	2.339297150 Hartree
259	RY(5)H15	1826	0.000024645	2.212837307 Hartree
260	RY(1)H16	1827	0.001394607	0.453855310 Hartree
261	RY(2)H16	1828	0.000088523	2.079127373 Hartree
262	RY(3)H16	1829	0.000064995	2.111430007 Hartree
263	RY(4)H16	1830	0.000038177	2.339297150 Hartree
264	RY(5)H16	1831	0.000024645	2.212837307 Hartree

Quote

A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER.

WebMO Job Summary

200451: Anisole (90 °), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote