WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₈H₇BrO
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-2958.55036401 Hartree
Dipole Moment	2.4404 Debye
Server	batch (118121)
CPU time	1036.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6993754	0.12339788081
b	0.3686188	0.01229579965
c	0.3359143	0.01120489495

Partial Charges

Atom	Symbol	Charge
1	C	-0.514887
2	C	0.414525
3	C	0.837368
4	C	-0.786827
5	C	-0.620698
6	C	0.711682
7	C	-0.557111
8	C	0.117853
9	H	0.134131
10	H	0.119296
11	Br	-0.047623
12	H	0.116927
13	H	0.101735
14	O	-0.460075
15	H	0.153387
16	H	0.140158
17	H	0.140158

Molecular Orbitals

Display Range		- / 338
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-482.83070 Hartree
2	-	2	-62.48492 Hartree
3	-	2	-56.30477 Hartree
4	-	2	-56.30089 Hartree
5	-	2	-56.30073 Hartree
6	-	2	-19.12119 Hartree
7	-	2	-10.27374 Hartree
8	-	2	-10.25225 Hartree
9	-	2	-10.20706 Hartree
10	-	2	-10.20420 Hartree
11	-	2	-10.20285 Hartree
12	-	2	-10.20251 Hartree
13	-	2	-10.19972 Hartree
14	-	2	-10.18354 Hartree
15	-	2	-8.70339 Hartree
16	-	2	-6.53448 Hartree
17	-	2	-6.52204 Hartree
18	-	2	-6.52158 Hartree
19	-	2	-2.64486 Hartree
20	-	2	-2.64124 Hartree
21	-	2	-2.64095 Hartree
22	-	2	-2.63100 Hartree
23	-	2	-2.63098 Hartree
24	-	2	-1.05572 Hartree
25	-	2	-0.89884 Hartree
26	-	2	-0.82900 Hartree
27	-	2	-0.78282 Hartree
28	-	2	-0.77061 Hartree
29	-	2	-0.73864 Hartree
30	-	2	-0.64185 Hartree
31	-	2	-0.63605 Hartree
32	-	2	-0.57667 Hartree
33	-	2	-0.51820 Hartree
34	-	2	-0.49703 Hartree
35	-	2	-0.47654 Hartree
36	-	2	-0.46446 Hartree
37	-	2	-0.45982 Hartree
38	-	2	-0.45431 Hartree
39	-	2	-0.43660 Hartree
40	-	2	-0.41038 Hartree
41	-	2	-0.40635 Hartree
42	-	2	-0.38072 Hartree
43	-	2	-0.37758 Hartree
44	-	2	-0.37559 Hartree
45	-	2	-0.32911 Hartree
46	-	2	-0.30521 Hartree
47	-	2	-0.28626 Hartree
48	-	2	-0.26813 Hartree
49	-	2	-0.26455 Hartree
50	-	0	-0.07925 Hartree
51	-	0	-0.04102 Hartree
52	-	0	-0.02667 Hartree
53	-	0	-0.00647 Hartree
54	-	0	0.00705 Hartree
55	-	0	0.00849 Hartree
56	-	0	0.01927 Hartree
57	-	0	0.03480 Hartree
58	-	0	0.03564 Hartree
59	-	0	0.03804 Hartree
60	-	0	0.04528 Hartree
61	-	0	0.05404 Hartree
62	-	0	0.05795 Hartree
63	-	0	0.06526 Hartree
64	-	0	0.07290 Hartree
65	-	0	0.07586 Hartree
66	-	0	0.08281 Hartree
67	-	0	0.08634 Hartree
68	-	0	0.09408 Hartree
69	-	0	0.10906 Hartree
70	-	0	0.11029 Hartree
71	-	0	0.11346 Hartree
72	-	0	0.12972 Hartree
73	-	0	0.13065 Hartree
74	-	0	0.13318 Hartree
75	-	0	0.13912 Hartree
76	-	0	0.14173 Hartree
77	-	0	0.15082 Hartree
78	-	0	0.15502 Hartree
79	-	0	0.15712 Hartree
80	-	0	0.16972 Hartree
81	-	0	0.17954 Hartree
82	-	0	0.18263 Hartree
83	-	0	0.18300 Hartree
84	-	0	0.19147 Hartree
85	-	0	0.19903 Hartree
86	-	0	0.19966 Hartree
87	-	0	0.20535 Hartree
88	-	0	0.21102 Hartree
89	-	0	0.21886 Hartree
90	-	0	0.22598 Hartree
91	-	0	0.23021 Hartree
92	-	0	0.23283 Hartree
93	-	0	0.24170 Hartree
94	-	0	0.24244 Hartree
95	-	0	0.26046 Hartree
96	-	0	0.26685 Hartree
97	-	0	0.27076 Hartree
98	-	0	0.27873 Hartree
99	-	0	0.28514 Hartree
100	-	0	0.29508 Hartree
101	-	0	0.29550 Hartree
102	-	0	0.31349 Hartree
103	-	0	0.31970 Hartree
104	-	0	0.32655 Hartree
105	-	0	0.32799 Hartree
106	-	0	0.35019 Hartree
107	-	0	0.35336 Hartree
108	-	0	0.37327 Hartree
109	-	0	0.38348 Hartree
110	-	0	0.39635 Hartree
111	-	0	0.40767 Hartree
112	-	0	0.41299 Hartree
113	-	0	0.41677 Hartree
114	-	0	0.43816 Hartree
115	-	0	0.45389 Hartree
116	-	0	0.45804 Hartree
117	-	0	0.47910 Hartree
118	-	0	0.48337 Hartree
119	-	0	0.49993 Hartree
120	-	0	0.50164 Hartree
121	-	0	0.51503 Hartree
122	-	0	0.51540 Hartree
123	-	0	0.53254 Hartree
124	-	0	0.53289 Hartree
125	-	0	0.54381 Hartree
126	-	0	0.54425 Hartree
127	-	0	0.56567 Hartree
128	-	0	0.57123 Hartree
129	-	0	0.58511 Hartree
130	-	0	0.59203 Hartree
131	-	0	0.60419 Hartree
132	-	0	0.60900 Hartree
133	-	0	0.61320 Hartree
134	-	0	0.62027 Hartree
135	-	0	0.62460 Hartree
136	-	0	0.64231 Hartree
137	-	0	0.64982 Hartree
138	-	0	0.66628 Hartree
139	-	0	0.67725 Hartree
140	-	0	0.67902 Hartree
141	-	0	0.68531 Hartree
142	-	0	0.69301 Hartree
143	-	0	0.70770 Hartree
144	-	0	0.71779 Hartree
145	-	0	0.74345 Hartree
146	-	0	0.74823 Hartree
147	-	0	0.75423 Hartree
148	-	0	0.77078 Hartree
149	-	0	0.77284 Hartree
150	-	0	0.78081 Hartree
151	-	0	0.79717 Hartree
152	-	0	0.81170 Hartree
153	-	0	0.81301 Hartree
154	-	0	0.83221 Hartree
155	-	0	0.84014 Hartree
156	-	0	0.84269 Hartree
157	-	0	0.85094 Hartree
158	-	0	0.88994 Hartree
159	-	0	0.89334 Hartree
160	-	0	0.89852 Hartree
161	-	0	0.96482 Hartree
162	-	0	0.97920 Hartree
163	-	0	0.98475 Hartree
164	-	0	1.00008 Hartree
165	-	0	1.02233 Hartree
166	-	0	1.04146 Hartree
167	-	0	1.05414 Hartree
168	-	0	1.09052 Hartree
169	-	0	1.10481 Hartree
170	-	0	1.11097 Hartree
171	-	0	1.13597 Hartree
172	-	0	1.14310 Hartree
173	-	0	1.14686 Hartree
174	-	0	1.14942 Hartree
175	-	0	1.15919 Hartree
176	-	0	1.19560 Hartree
177	-	0	1.19985 Hartree
178	-	0	1.23107 Hartree
179	-	0	1.23751 Hartree
180	-	0	1.26723 Hartree
181	-	0	1.28578 Hartree
182	-	0	1.28769 Hartree
183	-	0	1.29273 Hartree
184	-	0	1.30985 Hartree
185	-	0	1.32171 Hartree
186	-	0	1.32524 Hartree
187	-	0	1.32630 Hartree
188	-	0	1.34838 Hartree
189	-	0	1.39557 Hartree
190	-	0	1.43791 Hartree
191	-	0	1.45225 Hartree
192	-	0	1.48460 Hartree
193	-	0	1.50422 Hartree
194	-	0	1.51989 Hartree
195	-	0	1.54680 Hartree
196	-	0	1.58185 Hartree
197	-	0	1.59867 Hartree
198	-	0	1.63406 Hartree
199	-	0	1.67726 Hartree
200	-	0	1.69524 Hartree
201	-	0	1.70623 Hartree
202	-	0	1.71942 Hartree
203	-	0	1.74820 Hartree
204	-	0	1.75959 Hartree
205	-	0	1.77700 Hartree
206	-	0	1.81255 Hartree
207	-	0	1.81515 Hartree
208	-	0	1.84070 Hartree
209	-	0	1.87424 Hartree
210	-	0	1.87578 Hartree
211	-	0	1.93209 Hartree
212	-	0	1.95875 Hartree
213	-	0	1.96206 Hartree
214	-	0	1.97318 Hartree
215	-	0	1.99869 Hartree
216	-	0	2.00881 Hartree
217	-	0	2.09526 Hartree
218	-	0	2.10080 Hartree
219	-	0	2.14310 Hartree
220	-	0	2.18658 Hartree
221	-	0	2.22154 Hartree
222	-	0	2.23078 Hartree
223	-	0	2.25689 Hartree
224	-	0	2.26680 Hartree
225	-	0	2.33200 Hartree
226	-	0	2.34314 Hartree
227	-	0	2.36777 Hartree
228	-	0	2.37003 Hartree
229	-	0	2.43596 Hartree
230	-	0	2.48391 Hartree
231	-	0	2.52311 Hartree
232	-	0	2.56789 Hartree
233	-	0	2.60673 Hartree
234	-	0	2.62083 Hartree
235	-	0	2.63933 Hartree
236	-	0	2.64411 Hartree
237	-	0	2.71179 Hartree
238	-	0	2.73043 Hartree
239	-	0	2.73817 Hartree
240	-	0	2.76497 Hartree
241	-	0	2.77462 Hartree
242	-	0	2.78471 Hartree
243	-	0	2.79185 Hartree
244	-	0	2.82662 Hartree
245	-	0	2.85647 Hartree
246	-	0	2.88194 Hartree
247	-	0	2.91836 Hartree
248	-	0	2.94377 Hartree
249	-	0	2.99149 Hartree
250	-	0	3.04171 Hartree
251	-	0	3.04582 Hartree
252	-	0	3.07929 Hartree
253	-	0	3.09467 Hartree
254	-	0	3.10012 Hartree
255	-	0	3.11885 Hartree
256	-	0	3.16405 Hartree
257	-	0	3.18412 Hartree
258	-	0	3.19344 Hartree
259	-	0	3.25551 Hartree
260	-	0	3.26553 Hartree
261	-	0	3.28924 Hartree
262	-	0	3.30766 Hartree
263	-	0	3.33125 Hartree
264	-	0	3.33540 Hartree
265	-	0	3.35329 Hartree
266	-	0	3.36579 Hartree
267	-	0	3.37727 Hartree
268	-	0	3.41396 Hartree
269	-	0	3.42178 Hartree
270	-	0	3.45679 Hartree
271	-	0	3.45968 Hartree
272	-	0	3.46485 Hartree
273	-	0	3.51944 Hartree
274	-	0	3.53223 Hartree
275	-	0	3.54359 Hartree
276	-	0	3.55367 Hartree
277	-	0	3.56812 Hartree
278	-	0	3.57877 Hartree
279	-	0	3.59774 Hartree
280	-	0	3.60081 Hartree
281	-	0	3.61900 Hartree
282	-	0	3.63656 Hartree
283	-	0	3.66142 Hartree
284	-	0	3.67348 Hartree
285	-	0	3.71824 Hartree
286	-	0	3.75719 Hartree
287	-	0	3.75879 Hartree
288	-	0	3.80490 Hartree
289	-	0	3.82575 Hartree
290	-	0	3.87246 Hartree
291	-	0	3.89364 Hartree
292	-	0	3.91128 Hartree
293	-	0	3.93851 Hartree
294	-	0	3.97403 Hartree
295	-	0	4.03512 Hartree
296	-	0	4.07649 Hartree
297	-	0	4.09667 Hartree
298	-	0	4.14769 Hartree
299	-	0	4.18704 Hartree
300	-	0	4.29147 Hartree
301	-	0	4.36548 Hartree
302	-	0	4.48356 Hartree
303	-	0	4.51333 Hartree
304	-	0	4.64752 Hartree
305	-	0	4.80429 Hartree
306	-	0	4.86962 Hartree
307	-	0	5.07333 Hartree
308	-	0	5.26178 Hartree
309	-	0	5.39122 Hartree
310	-	0	6.04558 Hartree
311	-	0	6.18313 Hartree
312	-	0	6.23298 Hartree
313	-	0	6.23416 Hartree
314	-	0	6.39744 Hartree
315	-	0	6.41674 Hartree
316	-	0	6.80971 Hartree
317	-	0	6.86970 Hartree
318	-	0	6.97614 Hartree
319	-	0	7.04617 Hartree
320	-	0	7.24283 Hartree
321	-	0	7.29138 Hartree
322	-	0	7.55333 Hartree
323	-	0	7.68783 Hartree
324	-	0	7.85704 Hartree
325	-	0	23.62462 Hartree
326	-	0	23.92694 Hartree
327	-	0	23.98445 Hartree
328	-	0	23.99748 Hartree
329	-	0	24.06149 Hartree
330	-	0	24.10403 Hartree
331	-	0	24.14230 Hartree
332	-	0	24.17971 Hartree
333	-	0	48.10648 Hartree
334	-	0	50.04531 Hartree
335	-	0	289.76121 Hartree
336	-	0	289.89836 Hartree
337	-	0	290.088091020.94647 Hartree
338	-	0	999.9 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66528
2	C	0.56285
3	C	-0.15741
4	C	-0.15929
5	C	-0.23402
6	C	-0.08355
7	C	-0.22938
8	C	-0.13644
9	H	0.23857
10	H	0.22800
11	Br	0.08244
12	H	0.22699
13	H	0.21536
14	O	-0.56131
15	H	0.23089
16	H	0.22078
17	H	0.22078

Natural Atomic Orbitals

Display Range		- / 338
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999987448	-10.183441232 Hartree
2	C1 Val(2s)	1.119268751	-0.204172623 Hartree
3	C1 Ryd(3s)	0.000229526	1.198259772 Hartree
4	C1 Ryd(4s)	0.000155533	3.589863808 Hartree
5	C1 Ryd(5s)	0.000002896	19.887479211 Hartree
6	C1 Val(2p)	1.133766653	-0.106451767 Hartree
7	C1 Ryd(3p)	0.001320287	0.527254726 Hartree
8	C1 Ryd(4p)	0.000113684	1.827062248 Hartree
9	C1 Ryd(5p)	0.000024958	2.481625272 Hartree
10	C1 Val(2p)	1.197783666	-0.115279845 Hartree
11	C1 Ryd(3p)	0.001857050	0.695494051 Hartree
12	C1 Ryd(4p)	0.000148479	1.531119934 Hartree
13	C1 Ryd(5p)	0.000020343	2.460524125 Hartree
14	C1 Val(2p)	1.204619675	-0.119818405 Hartree
15	C1 Ryd(3p)	0.000200650	0.521295931 Hartree
16	C1 Ryd(4p)	0.000045587	1.191119776 Hartree
17	C1 Ryd(5p)	0.000002526	2.208688314 Hartree
18	C1 Ryd(3d)	0.001666421	1.834856529 Hartree
19	C1 Ryd(4d)	0.000041112	3.376485625 Hartree
20	C1 Ryd(3d)	0.001054258	1.519461058 Hartree
21	C1 Ryd(4d)	0.000040706	3.408859301 Hartree
22	C1 Ryd(3d)	0.000740551	1.543721785 Hartree
23	C1 Ryd(4d)	0.000044037	2.932588649 Hartree
24	C1 Ryd(3d)	0.000830749	1.652237722 Hartree
25	C1 Ryd(4d)	0.000088098	3.375353242 Hartree
26	C1 Ryd(3d)	0.001213584	1.697870324 Hartree
27	C1 Ryd(4d)	0.000012190	3.297466719 Hartree
28	C2 Cor(1s)	1.999985977	-10.273638770 Hartree
29	C2 Val(2s)	0.848330253	-0.104063922 Hartree
30	C2 Ryd(3s)	0.003922684	0.945244606 Hartree
31	C2 Ryd(4s)	0.000176217	12.971490010 Hartree
32	C2 Ryd(5s)	0.000014670	3.226987613 Hartree
33	C2 Val(2p)	0.856212385	0.000581158 Hartree
34	C2 Ryd(3p)	0.013951735	1.156769042 Hartree
35	C2 Ryd(4p)	0.000153642	2.424169335 Hartree
36	C2 Ryd(5p)	0.000043397	1.843484936 Hartree
37	C2 Val(2p)	0.968590328	-0.027507677 Hartree
38	C2 Ryd(3p)	0.005871144	1.171008576 Hartree
39	C2 Ryd(4p)	0.000283403	2.513547809 Hartree
40	C2 Ryd(5p)	0.000173971	1.870507500 Hartree
41	C2 Val(2p)	0.731396500	-0.123700834 Hartree
42	C2 Ryd(3p)	0.000824111	0.837811418 Hartree
43	C2 Ryd(5p)	0.000064680	1.627137420 Hartree
44	C2 Ryd(4p)	0.000069694	1.140522924 Hartree
45	C2 Ryd(3d)	0.001398712	2.778255206 Hartree
46	C2 Ryd(4d)	0.000544663	3.288232292 Hartree
47	C2 Ryd(3d)	0.001232534	2.516473624 Hartree
48	C2 Ryd(4d)	0.000090184	2.132023546 Hartree
49	C2 Ryd(3d)	0.000660725	2.463409854 Hartree
50	C2 Ryd(4d)	0.000134496	2.144377224 Hartree
51	C2 Ryd(3d)	0.002152776	2.627225455 Hartree
52	C2 Ryd(4d)	0.000312148	3.154920197 Hartree
53	C2 Ryd(3d)	0.000394069	2.732341386 Hartree
54	C2 Ryd(4d)	0.000161756	2.584561462 Hartree
55	C3 Cor(1s)	1.999987019	-10.202746334 Hartree
56	C3 Val(2s)	0.912011269	-0.089168774 Hartree
57	C3 Ryd(3s)	0.001191078	1.422098173 Hartree
58	C3 Ryd(4s)	0.000081596	7.835797068 Hartree
59	C3 Ryd(5s)	0.000010710	9.110302079 Hartree
60	C3 Val(2p)	1.095405909	-0.044473819 Hartree
61	C3 Ryd(3p)	0.004569941	1.181169093 Hartree
62	C3 Ryd(4p)	0.000459274	1.775521191 Hartree
63	C3 Ryd(5p)	0.000117665	2.538186917 Hartree
64	C3 Val(2p)	1.091886311	-0.057174239 Hartree
65	C3 Ryd(3p)	0.006423671	1.161109665 Hartree
66	C3 Ryd(4p)	0.000156670	2.567212798 Hartree
67	C3 Ryd(5p)	0.000141003	3.390037737 Hartree
68	C3 Val(2p)	1.038534258	-0.129482454 Hartree
69	C3 Ryd(3p)	0.000735664	0.580852922 Hartree
70	C3 Ryd(5p)	0.000034372	1.071838608 Hartree
71	C3 Ryd(4p)	0.000098632	2.054220262 Hartree
72	C3 Ryd(3d)	0.000897045	2.751801443 Hartree
73	C3 Ryd(4d)	0.000692785	3.685232035 Hartree
74	C3 Ryd(3d)	0.000296538	1.189256367 Hartree
75	C3 Ryd(4d)	0.000185759	3.435090207 Hartree
76	C3 Ryd(3d)	0.000306419	1.169620046 Hartree
77	C3 Ryd(4d)	0.000074584	3.455605550 Hartree
78	C3 Ryd(3d)	0.001101382	2.659439512 Hartree
79	C3 Ryd(4d)	0.000779757	3.655173685 Hartree
80	C3 Ryd(3d)	0.001197297	2.108328941 Hartree
81	C3 Ryd(4d)	0.000035697	3.696283354 Hartree
82	C4 Cor(1s)	1.999986429	-10.206911583 Hartree
83	C4 Val(2s)	0.941746768	-0.109240678 Hartree
84	C4 Ryd(3s)	0.000857266	1.635159193 Hartree
85	C4 Ryd(4s)	0.000028074	5.899849963 Hartree
86	C4 Ryd(5s)	0.000005358	19.492740490 Hartree
87	C4 Val(2p)	1.144422973	-0.060209393 Hartree
88	C4 Ryd(3p)	0.005062159	1.101779480 Hartree
89	C4 Ryd(4p)	0.000222345	0.876258869 Hartree
90	C4 Ryd(5p)	0.000097934	3.414606339 Hartree
91	C4 Val(2p)	1.087501989	-0.049247163 Hartree
92	C4 Ryd(3p)	0.003066079	0.997809660 Hartree
93	C4 Ryd(4p)	0.000235538	1.222519614 Hartree
94	C4 Ryd(5p)	0.000204468	3.499605727 Hartree
95	C4 Val(2p)	0.969018147	-0.136083327 Hartree
96	C4 Ryd(3p)	0.000922649	0.575131038 Hartree
97	C4 Ryd(4p)	0.000396669	0.425795579 Hartree
98	C4 Ryd(5p)	0.000031904	2.547943331 Hartree
99	C4 Ryd(3d)	0.001050448	2.308050065 Hartree
100	C4 Ryd(4d)	0.000641942	3.849595848 Hartree
101	C4 Ryd(3d)	0.000431680	1.227708360 Hartree
102	C4 Ryd(4d)	0.000032083	3.181702457 Hartree
103	C4 Ryd(3d)	0.000389978	1.218037685 Hartree
104	C4 Ryd(4d)	0.000098538	3.223635603 Hartree
105	C4 Ryd(3d)	0.000943921	2.252298529 Hartree
106	C4 Ryd(4d)	0.000389011	3.823368763 Hartree
107	C4 Ryd(3d)	0.001475088	1.778710618 Hartree
108	C4 Ryd(4d)	0.000028249	3.506894184 Hartree
109	C5 Cor(1s)	1.999987506	-10.204138869 Hartree
110	C5 Val(2s)	0.945858965	-0.105918313 Hartree
111	C5 Ryd(3s)	0.001513966	1.371924027 Hartree
112	C5 Ryd(4s)	0.000101258	3.861279705 Hartree
113	C5 Ryd(5s)	0.000008401	16.308360954 Hartree
114	C5 Val(2p)	1.168504278	-0.084233292 Hartree
115	C5 Ryd(3p)	0.005431910	1.031508594 Hartree
116	C5 Ryd(4p)	0.000263872	0.775344602 Hartree
117	C5 Ryd(5p)	0.000042260	3.481302569 Hartree
118	C5 Val(2p)	1.096446439	-0.057422959 Hartree
119	C5 Ryd(3p)	0.006044249	0.891715237 Hartree
120	C5 Ryd(4p)	0.000258875	1.033008544 Hartree
121	C5 Ryd(5p)	0.000142665	3.288480144 Hartree
122	C5 Val(2p)	1.001517583	-0.135353399 Hartree
123	C5 Ryd(3p)	0.001235789	0.510540639 Hartree
124	C5 Ryd(4p)	0.000333318	0.445513934 Hartree
125	C5 Ryd(5p)	0.000030775	2.623184716 Hartree
126	C5 Ryd(3d)	0.001256086	2.020298753 Hartree
127	C5 Ryd(4d)	0.000582831	3.737399769 Hartree
128	C5 Ryd(3d)	0.000562649	1.326827598 Hartree
129	C5 Ryd(4d)	0.000033954	3.015827364 Hartree
130	C5 Ryd(3d)	0.000300108	1.324510299 Hartree
131	C5 Ryd(4d)	0.000097727	3.068852546 Hartree
132	C5 Ryd(3d)	0.001573715	2.119401634 Hartree
133	C5 Ryd(4d)	0.000282443	3.783672284 Hartree
134	C5 Ryd(3d)	0.001563563	1.733126886 Hartree
135	C5 Ryd(4d)	0.000049151	3.369093120 Hartree
136	C6 Cor(1s)	1.999987345	-10.252151768 Hartree
137	C6 Val(2s)	0.960162547	-0.172926508 Hartree
138	C6 Ryd(3s)	0.001215183	1.302011540 Hartree
139	C6 Ryd(4s)	0.000368605	2.795403932 Hartree
140	C6 Ryd(5s)	0.000005914	20.520040716 Hartree
141	C6 Val(2p)	1.081526082	-0.053270618 Hartree
142	C6 Ryd(3p)	0.005119283	0.778138434 Hartree
143	C6 Ryd(4p)	0.000048533	1.825491364 Hartree
144	C6 Ryd(5p)	0.000037727	2.904531396 Hartree
145	C6 Val(2p)	0.971052853	-0.136497773 Hartree
146	C6 Ryd(3p)	0.006417569	0.934730539 Hartree
147	C6 Ryd(4p)	0.000274883	2.168823707 Hartree
148	C6 Ryd(5p)	0.000057319	2.507000513 Hartree
149	C6 Val(2p)	1.045889311	-0.161691317 Hartree
150	C6 Ryd(3p)	0.001128138	0.558878905 Hartree
151	C6 Ryd(4p)	0.000138081	1.480431773 Hartree
152	C6 Ryd(5p)	0.000042660	1.595320640 Hartree
153	C6 Ryd(3d)	0.001369568	1.715950085 Hartree
154	C6 Ryd(4d)	0.000415984	3.780758698 Hartree
155	C6 Ryd(3d)	0.000376470	1.166051576 Hartree
156	C6 Ryd(4d)	0.000150527	3.302022162 Hartree
157	C6 Ryd(3d)	0.001496202	1.093171453 Hartree
158	C6 Ryd(4d)	0.000098852	3.279460091 Hartree
159	C6 Ryd(3d)	0.002609747	2.068578906 Hartree
160	C6 Ryd(4d)	0.000671735	3.648461330 Hartree
161	C6 Ryd(3d)	0.002731277	1.725021560 Hartree
162	C6 Ryd(4d)	0.000156874	3.565769614 Hartree
163	C7 Cor(1s)	1.999987365	-10.202386821 Hartree
164	C7 Val(2s)	0.947514351	-0.103505487 Hartree
165	C7 Ryd(3s)	0.001460817	1.577486707 Hartree
166	C7 Ryd(4s)	0.000126926	3.032989616 Hartree
167	C7 Ryd(5s)	0.000006619	18.284441539 Hartree
168	C7 Val(2p)	1.160079760	-0.080108471 Hartree
169	C7 Ryd(3p)	0.004841750	1.029038230 Hartree
170	C7 Ryd(4p)	0.000264212	0.620246904 Hartree
171	C7 Ryd(5p)	0.000049374	3.461491778 Hartree
172	C7 Val(2p)	1.105124668	-0.055364862 Hartree
173	C7 Ryd(3p)	0.006262990	0.876657143 Hartree
174	C7 Ryd(4p)	0.000240949	1.027519945 Hartree
175	C7 Ryd(5p)	0.000157352	3.455867222 Hartree
176	C7 Val(2p)	0.995339172	-0.132964357 Hartree
177	C7 Ryd(3p)	0.001205549	0.513456000 Hartree
178	C7 Ryd(4p)	0.000359773	0.355822240 Hartree
179	C7 Ryd(5p)	0.000023670	2.685326173 Hartree
180	C7 Ryd(3d)	0.001180090	2.035554184 Hartree
181	C7 Ryd(4d)	0.000653444	3.750366683 Hartree
182	C7 Ryd(3d)	0.000558929	1.325321491 Hartree
183	C7 Ryd(4d)	0.000035243	3.032886755 Hartree
184	C7 Ryd(3d)	0.000378726	1.328441050 Hartree
185	C7 Ryd(4d)	0.000067306	3.073750365 Hartree
186	C7 Ryd(3d)	0.001637064	2.112396102 Hartree
187	C7 Ryd(4d)	0.000238008	3.791644714 Hartree
188	C7 Ryd(3d)	0.001539093	1.733421729 Hartree
189	C7 Ryd(4d)	0.000045731	3.377352952 Hartree
190	C8 Cor(1s)	1.999986628	-10.199674068 Hartree
191	C8 Val(2s)	0.946889323	-0.101821903 Hartree
192	C8 Ryd(3s)	0.001100654	1.474384678 Hartree
193	C8 Ryd(4s)	0.000030862	18.856834146 Hartree
194	C8 Ryd(5s)	0.000012719	1.999427562 Hartree
195	C8 Val(2p)	1.159147703	-0.059112410 Hartree
196	C8 Ryd(3p)	0.005837106	1.024828181 Hartree
197	C8 Ryd(4p)	0.000187752	0.752863544 Hartree
198	C8 Ryd(5p)	0.000079408	3.578348273 Hartree
199	C8 Val(2p)	1.079560576	-0.036542255 Hartree
200	C8 Ryd(3p)	0.004666808	1.054822429 Hartree
201	C8 Ryd(5p)	0.000122352	0.973988847 Hartree
202	C8 Ryd(4p)	0.000209590	3.615456281 Hartree
203	C8 Val(2p)	0.931796615	-0.126014081 Hartree
204	C8 Ryd(3p)	0.000681386	0.561044587 Hartree
205	C8 Ryd(4p)	0.000324785	0.316520910 Hartree
206	C8 Ryd(5p)	0.000026182	2.720400637 Hartree
207	C8 Ryd(3d)	0.001138361	2.238694904 Hartree
208	C8 Ryd(4d)	0.000619454	3.831593297 Hartree
209	C8 Ryd(3d)	0.000461589	1.193287699 Hartree
210	C8 Ryd(4d)	0.000032005	3.206011167 Hartree
211	C8 Ryd(3d)	0.000350832	1.190854384 Hartree
212	C8 Ryd(4d)	0.000116669	3.253765158 Hartree
213	C8 Ryd(3d)	0.001132512	2.271049815 Hartree
214	C8 Ryd(4d)	0.000429535	3.849122373 Hartree
215	C8 Ryd(3d)	0.001478483	1.742521325 Hartree
216	C8 Ryd(4d)	0.000021413	3.522047432 Hartree
217	H9 Val(1s)	0.759288156	0.065111037 Hartree
218	H9 Ryd(2s)	0.000904054	0.862298582 Hartree
219	H9 Ryd(3s)	0.000231006	2.307086975 Hartree
220	H9 Ryd(2p)	0.000599140	2.502551808 Hartree
221	H9 Ryd(2p)	0.000291474	2.381522133 Hartree
222	H9 Ryd(2p)	0.000114237	1.814583787 Hartree
223	H10 Val(1s)	0.770059109	0.046359640 Hartree
224	H10 Ryd(2s)	0.000835810	0.751676994 Hartree
225	H10 Ryd(3s)	0.000159713	2.376736522 Hartree
226	H10 Ryd(2p)	0.000562483	2.476150982 Hartree
227	H10 Ryd(2p)	0.000234083	2.339606753 Hartree
228	H10 Ryd(2p)	0.000145532	1.791904237 Hartree
229	Br11 Cor(2s)	1.999999971	-62.085931257 Hartree
230	Br11 Cor(1s)	2.000000000	-481.658146313 Hartree
231	Br11 Cor(3s)	1.999994700	-10.274819489 Hartree
232	Br11 Val(4s)	1.866990195	-0.701818425 Hartree
233	Br11 Ryd(5s)	0.001468256	1.155639564 Hartree
234	Br11 Ryd(6s)	0.000014084	1.001698041 Hartree
235	Br11 Ryd(7s)	0.000000829	11.735976859 Hartree
236	Br11 Ryd(9s)	0.000000000	957.946636596 Hartree
237	Br11 Ryd(8s)	0.000000050	105.649168772 Hartree
238	Br11 Cor(2p)	1.999999875	-53.978780129 Hartree
239	Br11 Cor(3p)	1.999999686	-8.843513903 Hartree
240	Br11 Val(4p)	1.974170325	-0.301536693 Hartree
241	Br11 Ryd(5p)	0.001142538	0.487928472 Hartree
242	Br11 Ryd(6p)	0.000032953	0.389808954 Hartree
243	Br11 Ryd(7p)	0.000006557	2.690612223 Hartree
244	Br11 Ryd(8p)	0.000001332	11.545562236 Hartree
245	Br11 Ryd(9p)	0.000000001	284.429994098 Hartree
246	Br11 Cor(2p)	1.999999756	-53.982547906 Hartree
247	Br11 Cor(3p)	1.999999202	-8.856706089 Hartree
248	Br11 Val(4p)	1.134356108	-0.242779782 Hartree
249	Br11 Ryd(5p)	0.003371547	0.503967495 Hartree
250	Br11 Ryd(7p)	0.000014035	0.424098340 Hartree
251	Br11 Ryd(6p)	0.000031387	3.469214685 Hartree
252	Br11 Ryd(8p)	0.000003850	10.707220109 Hartree
253	Br11 Ryd(9p)	0.000000006	284.565338737 Hartree
254	Br11 Cor(2p)	1.999999961	-53.978922568 Hartree
255	Br11 Cor(3p)	1.999999775	-8.843982655 Hartree
256	Br11 Val(4p)	1.927184151	-0.300533457 Hartree
257	Br11 Ryd(5p)	0.001367378	0.431961505 Hartree
258	Br11 Ryd(7p)	0.000014527	0.262052569 Hartree
259	Br11 Ryd(6p)	0.000017835	2.520119914 Hartree
260	Br11 Ryd(8p)	0.000001505	12.133685101 Hartree
261	Br11 Ryd(9p)	0.000000002	284.416279615 Hartree
262	Br11 Cor(3d)	1.999946529	-2.640864101 Hartree
263	Br11 Ryd(4d)	0.000532176	1.018980649 Hartree
264	Br11 Ryd(5d)	0.000076744	2.136632402 Hartree
265	Br11 Ryd(6d)	0.000000418	6.155900664 Hartree
266	Br11 Cor(3d)	1.999988998	-2.630974580 Hartree
267	Br11 Ryd(4d)	0.000123350	0.540048315 Hartree
268	Br11 Ryd(5d)	0.000024892	1.653601632 Hartree
269	Br11 Ryd(6d)	0.000000112	6.134392760 Hartree
270	Br11 Cor(3d)	1.999978995	-2.641210159 Hartree
271	Br11 Ryd(4d)	0.002459552	0.660649947 Hartree
272	Br11 Ryd(5d)	0.000008045	1.833802823 Hartree
273	Br11 Ryd(6d)	0.000003844	6.133761599 Hartree
274	Br11 Cor(3d)	1.999926412	-2.641058475 Hartree
275	Br11 Ryd(4d)	0.003237188	1.366539756 Hartree
276	Br11 Ryd(5d)	0.000018107	2.145158267 Hartree
277	Br11 Ryd(6d)	0.000003169	6.097836713 Hartree
278	Br11 Cor(3d)	1.999954180	-2.634579434 Hartree
279	Br11 Ryd(4d)	0.001087212	0.869466870 Hartree
280	Br11 Ryd(5d)	0.000006649	1.879184916 Hartree
281	Br11 Ryd(6d)	0.000001244	6.155800949 Hartree
282	H12 Val(1s)	0.771015656	0.042408689 Hartree
283	H12 Ryd(2s)	0.000892282	0.746472212 Hartree
284	H12 Ryd(3s)	0.000151245	2.381636171 Hartree
285	H12 Ryd(2p)	0.000586081	2.483578273 Hartree
286	H12 Ryd(2p)	0.000210167	2.323240496 Hartree
287	H12 Ryd(2p)	0.000152038	1.787834391 Hartree
288	H13 Val(1s)	0.782747385	0.039202520 Hartree
289	H13 Ryd(2s)	0.000727566	0.789370951 Hartree
290	H13 Ryd(3s)	0.000141934	2.366635396 Hartree
291	H13 Ryd(2p)	0.000637516	2.501104103 Hartree
292	H13 Ryd(2p)	0.000227914	2.365758989 Hartree
293	H13 Ryd(2p)	0.000154042	1.797492552 Hartree
294	O14 Cor(1s)	1.999995244	-19.120477268 Hartree
295	O14 Val(2s)	1.695782739	-0.673018305 Hartree
296	O14 Ryd(3s)	0.000121269	3.287599557 Hartree
297	O14 Ryd(4s)	0.000019467	0.985429168 Hartree
298	O14 Ryd(5s)	0.000001289	47.416486433 Hartree
299	O14 Val(2p)	1.649139631	-0.284986564 Hartree
300	O14 Ryd(3p)	0.001567497	0.673067232 Hartree
301	O14 Ryd(4p)	0.000190894	1.436383173 Hartree
302	O14 Ryd(5p)	0.000027532	5.661749840 Hartree
303	O14 Val(2p)	1.825766052	-0.274224038 Hartree
304	O14 Ryd(3p)	0.003530540	0.834401264 Hartree
305	O14 Ryd(4p)	0.000091765	1.254942996 Hartree
306	O14 Ryd(5p)	0.000004098	5.282763390 Hartree
307	O14 Val(2p)	1.366973939	-0.256387296 Hartree
308	O14 Ryd(3p)	0.001250784	0.509902007 Hartree
309	O14 Ryd(4p)	0.000033624	1.146814826 Hartree
310	O14 Ryd(5p)	0.000012010	4.812051009 Hartree
311	O14 Ryd(3d)	0.005093176	2.107334716 Hartree
312	O14 Ryd(4d)	0.000028481	7.070868977 Hartree
313	O14 Ryd(3d)	0.003873235	1.778335775 Hartree
314	O14 Ryd(4d)	0.000006327	6.948836051 Hartree
315	O14 Ryd(3d)	0.001051973	1.654638096 Hartree
316	O14 Ryd(4d)	0.000001127	6.805119316 Hartree
317	O14 Ryd(3d)	0.005028271	2.037240842 Hartree
318	O14 Ryd(4d)	0.000043874	7.127121979 Hartree
319	O14 Ryd(3d)	0.001675517	1.863748355 Hartree
320	O14 Ryd(4d)	0.000003289	6.916955433 Hartree
321	H15 Val(1s)	0.767227311	0.049650297 Hartree
322	H15 Ryd(2s)	0.001251999	0.627700127 Hartree
323	H15 Ryd(3s)	0.000070084	2.184353445 Hartree
324	H15 Ryd(2p)	0.000116342	1.978109130 Hartree
325	H15 Ryd(2p)	0.000416164	2.472030040 Hartree
326	H15 Ryd(2p)	0.000023598	1.842656916 Hartree
327	H16 Val(1s)	0.777827325	0.024553547 Hartree
328	H16 Ryd(2s)	0.000746229	0.484361854 Hartree
329	H16 Ryd(3s)	0.000046696	2.340094680 Hartree
330	H16 Ryd(2p)	0.000209681	2.131740060 Hartree
331	H16 Ryd(2p)	0.000083494	1.939349418 Hartree
332	H16 Ryd(2p)	0.000302548	2.312212855 Hartree
333	H17 Val(1s)	0.777827325	0.024553547 Hartree
334	H17 Ryd(2s)	0.000746229	0.484361854 Hartree
335	H17 Ryd(3s)	0.000046696	2.340094680 Hartree
336	H17 Ryd(2p)	0.000209681	2.131740060 Hartree
337	H17 Ryd(2p)	0.000083494	1.939349418 Hartree
338	H17 Ryd(2p)	0.000302548	2.312212855 Hartree

Natural Hybrid Orbitals

Display Range		- / 338
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999987448	-10.183441232 Hartree
2	CR(1)C2 s(100.00%)	1.999985977	-10.273638770 Hartree
3	CR(1)C3 s(100.00%)	1.999987019	-10.202746334 Hartree
4	CR(1)C4 s(100.00%)	1.999986429	-10.206911583 Hartree
5	CR(1)C5 s(100.00%)	1.999987506	-10.204138869 Hartree
6	CR(1)C6 s(100.00%)	1.999987345	-10.252151768 Hartree
7	CR(1)C7 s(100.00%)	1.999987365	-10.202386821 Hartree
8	CR(1)C8 s(100.00%)	1.999986628	-10.199674068 Hartree
9	CR(1)Br11 s(100.00%)	1.999999971	-62.085931257 Hartree
10	CR(2)Br11 s(100.00%)	2.000000000	-481.658146313 Hartree
11	CR(3)Br11 s(100.00%)	1.999994700	-10.274819489 Hartree
12	CR(4)Br11 s(0.00%)p1.00(100.00%)	1.999999875	-53.978780129 Hartree
13	CR(5)Br11 s(0.00%)p1.00(100.00%)	1.999999686	-8.843513903 Hartree
14	CR(6)Br11 s(0.00%)p1.00(100.00%)	1.999999756	-53.982547906 Hartree
15	CR(7)Br11 s(0.00%)p1.00(100.00%)	1.999999202	-8.856706089 Hartree
16	CR(8)Br11 s(0.00%)p1.00(100.00%)	1.999999961	-53.978922568 Hartree
17	CR(9)Br11 s(0.00%)p1.00(100.00%)	1.999999775	-8.843982655 Hartree
18	CR(10)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999946529	-2.640864101 Hartree
19	CR(11)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999988998	-2.630974580 Hartree
20	CR(12)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999978995	-2.641210159 Hartree
21	CR(13)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999926412	-2.641058475 Hartree
22	CR(14)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999954180	-2.634579434 Hartree
23	CR(1)O14 s(100.00%)	1.999995244	-19.120477268 Hartree
24	LP(1)Br11 s(87.08%)p0.15(12.91%)d0.00(0.01%)	1.993721379	-0.681660652 Hartree
25	LP(2)Br11 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.975540045	-0.301730843 Hartree
26	LP(3)Br11 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.927905298	-0.300628351 Hartree
27	LP(1)O14 s(57.59%)p0.74(42.33%)d0.00(0.08%)	1.979456667	-0.562484618 Hartree
28	LP(2)O14 s(0.03%)p99.99(99.72%)d7.88(0.25%)	1.892481152	-0.274950443 Hartree
29	BD(1)C1(C2) 1s(28.46%)p2.51(71.39%)d0.01(0.15%)	1.035484447	-0.100676807 Hartree
30	BD(1)C2(C1) 2s(34.01%)p1.94(65.94%)d0.00(0.05%)	1.007504207	-0.107338158 Hartree
31	BD(1)C1(H15) 1s(24.49%)p3.08(75.43%)d0.00(0.08%)	1.225228765	-0.140805167 Hartree
32	BD(1)H15(C1) 15s(99.95%)p0.00(0.05%)	0.767630832	0.050426875 Hartree
33	BD(1)C1(H16) 1s(23.50%)p3.25(76.40%)d0.00(0.10%)	1.200368096	-0.145483947 Hartree
34	BD(1)H16(C1) 16s(99.95%)p0.00(0.05%)	0.778241919	0.025446982 Hartree
35	BD(1)C1(H17) 1s(23.50%)p3.25(76.40%)d0.00(0.10%)	1.200368096	-0.145483947 Hartree
36	BD(1)H17(C1) 17s(99.95%)p0.00(0.05%)	0.778241919	0.025446982 Hartree
37	BD(1)C2(C3) 2s(34.61%)p1.89(65.32%)d0.00(0.06%)	0.978955847	-0.075074135 Hartree
38	BD(1)C3(C2) 3s(30.71%)p2.25(69.23%)d0.00(0.06%)	1.069692640	-0.096750725 Hartree
39	BD(1)C2(O14) 2s(31.24%)p2.20(68.63%)d0.00(0.13%)	0.693657818	0.077910089 Hartree
40	BD(1)O14(C2) 14s(42.33%)p1.35(57.26%)d0.01(0.41%)	1.311834110	-0.395470086 Hartree
41	BD(2)C2(O14) 2s(0.00%)p1.00(99.83%)d0.00(0.17%)	0.732113413	-0.122338404 Hartree
42	BD(2)O14(C2) 14s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.372154114	-0.257784906 Hartree
43	BD(1)C3(C4) 3s(34.88%)p1.86(65.04%)d0.00(0.08%)	1.013967848	-0.040975210 Hartree
44	BD(1)C4(C3) 4s(36.15%)p1.76(63.73%)d0.00(0.13%)	0.983294295	-0.027397006 Hartree
45	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.038618497	-0.129411771 Hartree
46	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.969550954	-0.136173258 Hartree
47	BD(1)C3(C8) 3s(34.32%)p1.91(65.61%)d0.00(0.08%)	1.018828445	-0.041600879 Hartree
48	BD(1)C8(C3) 8s(35.54%)p1.81(64.33%)d0.00(0.14%)	0.975461739	-0.020229508 Hartree
49	BD(1)C4(C5) 4s(36.00%)p1.77(63.89%)d0.00(0.11%)	0.987643512	-0.033378052 Hartree
50	BD(1)C5(C4) 5s(35.94%)p1.78(63.91%)d0.00(0.15%)	0.997840640	-0.037164136 Hartree
51	BD(1)C4(H13) 4s(27.69%)p2.61(72.27%)d0.00(0.04%)	1.208627880	-0.140026348 Hartree
52	BD(1)H13(C4) 13s(99.92%)p0.00(0.08%)	0.783400374	0.040724033 Hartree
53	BD(1)C5(C6) 5s(35.71%)p1.80(64.11%)d0.00(0.17%)	0.998788753	-0.044225032 Hartree
54	BD(1)C6(C5) 6s(39.17%)p1.55(60.73%)d0.00(0.10%)	1.006969073	-0.055922627 Hartree
55	BD(2)C5(C6) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.002243176	-0.135241846 Hartree
56	BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.045952531	-0.161173693 Hartree
57	BD(1)C5(H12) 5s(28.20%)p2.54(71.75%)d0.00(0.05%)	1.222541838	-0.146551392 Hartree
58	BD(1)H12(C5) 12s(99.94%)p0.00(0.06%)	0.771541594	0.044008006 Hartree
59	BD(1)C6(C7) 6s(39.12%)p1.55(60.78%)d0.00(0.10%)	1.010327140	-0.057914053 Hartree
60	BD(1)C7(C6) 7s(35.52%)p1.81(64.30%)d0.00(0.17%)	0.996041468	-0.042322316 Hartree
61	BD(1)C6(Br11) 6s(21.51%)p3.63(78.12%)d0.02(0.37%)	1.003192299	-0.237758155 Hartree
62	BD(1)Br11(C6) 11s(13.02%)p6.65(86.58%)d0.03(0.41%)	1.015540550	-0.246120991 Hartree
63	BD(1)C7(C8) 7s(36.10%)p1.77(63.76%)d0.00(0.15%)	1.001100120	-0.033471521 Hartree
64	BD(1)C8(C7) 8s(36.11%)p1.77(63.77%)d0.00(0.12%)	0.983759158	-0.024788637 Hartree
65	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.996258507	-0.134329624 Hartree
66	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.932337484	-0.126247728 Hartree
67	BD(1)C7(H10) 7s(28.23%)p2.54(71.72%)d0.00(0.05%)	1.223867084	-0.143569379 Hartree
68	BD(1)H10(C7) 10s(99.94%)p0.00(0.06%)	0.770589096	0.047955887 Hartree
69	BD(1)C8(H9) 8s(28.19%)p2.55(71.77%)d0.00(0.04%)	1.232487953	-0.135359177 Hartree
70	BD(1)H9(C8) 9s(99.92%)p0.00(0.08%)	0.759910686	0.067031897 Hartree
71	RY(1)C1 s(6.07%)p14.97(90.92%)d0.50(3.01%)	0.001842939	0.836966163 Hartree
72	RY(2)C1 s(19.34%)p2.96(57.28%)d1.21(23.38%)	0.000823644	0.942455650 Hartree
73	RY(3)C1 s(0.00%)p1.00(54.86%)d0.82(45.14%)	0.000426416	0.877927444 Hartree
74	RY(4)C1 s(18.91%)p1.24(23.54%)d3.04(57.55%)	0.000413509	1.336756795 Hartree
75	RY(5)C1 s(7.79%)p6.10(47.53%)d5.73(44.68%)	0.000126914	2.343614750 Hartree
76	RY(6)C1 s(0.00%)p1.00(6.85%)d13.59(93.15%)	0.000075710	1.508476811 Hartree
77	RY(7)C1 s(19.06%)p3.26(62.09%)d0.99(18.85%)	0.000064336	2.071882957 Hartree
78	RY(8)C1 s(9.36%)p1.89(17.69%)d7.80(72.96%)	0.000029511	1.474866930 Hartree
79	RY(9)C1 s(7.96%)p5.76(45.83%)d5.81(46.22%)	0.000014958	0.888720689 Hartree
80	RY(10)C1 s(44.16%)p1.03(45.28%)d0.24(10.55%)	0.000007397	3.014143118 Hartree
81	RY(11)C1 s(0.00%)p1.00(32.30%)d2.10(67.70%)	0.000007694	1.139970001 Hartree
82	RY(12)C1 s(43.64%)p0.63(27.32%)d0.67(29.04%)	0.000005436	2.383952317 Hartree
83	RY(13)C1 s(0.00%)p1.00(95.23%)d0.05(4.77%)	0.000001140	0.622977131 Hartree
84	RY(14)C1 s(7.95%)p2.66(21.11%)d8.92(70.94%)	0.000001753	4.492430970 Hartree
85	RY(15)C1 s(0.00%)p1.00(95.77%)d0.04(4.23%)	0.000000035	2.819275540 Hartree
86	RY(16)C1 s(20.95%)p2.77(57.93%)d1.01(21.13%)	0.000000660	2.163190563 Hartree
87	RY(17)C1 s(40.86%)p0.41(16.71%)d1.04(42.43%)	0.000000093	10.229626946 Hartree
88	RY(18)C1 s(0.00%)p1.00(13.53%)d6.39(86.47%)	0.000000004	2.945232513 Hartree
89	RY(19)C1 s(0.00%)p1.00(1.59%)d61.83(98.41%)	0.000000000	3.407991587 Hartree
90	RY(20)C1 s(42.25%)p0.11(4.76%)d1.25(52.99%)	0.000000075	10.556227157 Hartree
91	RY(21)C1 s(11.18%)p7.24(80.92%)d0.71(7.90%)	0.000000310	3.058524823 Hartree
92	RY(22)C1 s(0.57%)p2.33(1.34%)d99.99(98.09%)	0.000000030	3.630204493 Hartree
93	RY(1)C2 s(12.72%)p6.82(86.74%)d0.04(0.54%)	0.015114486	0.935686242 Hartree
94	RY(2)C2 s(2.33%)p24.57(57.18%)d17.40(40.49%)	0.003907918	1.915562457 Hartree
95	RY(3)C2 s(10.67%)p4.14(44.19%)d4.23(45.14%)	0.001834686	2.110899754 Hartree
96	RY(4)C2 s(0.00%)p1.00(26.76%)d2.74(73.24%)	0.001807616	1.445811972 Hartree
97	RY(5)C2 s(14.89%)p1.39(20.68%)d4.33(64.43%)	0.000798796	2.819787646 Hartree
98	RY(6)C2 s(0.00%)p1.00(33.37%)d2.00(66.63%)	0.000462212	1.763775176 Hartree
99	RY(7)C2 s(16.17%)p1.69(27.40%)d3.49(56.43%)	0.000367235	4.432789670 Hartree
100	RY(8)C2 s(0.57%)p20.77(11.77%)d99.99(87.66%)	0.000216009	2.056131780 Hartree
101	RY(9)C2 s(34.37%)p0.29(9.98%)d1.62(55.65%)	0.000191341	1.872320259 Hartree
102	RY(10)C2 s(8.34%)p10.37(86.53%)d0.61(5.12%)	0.000092441	2.615278378 Hartree
103	RY(11)C2 s(0.00%)p1.00(30.87%)d2.24(69.13%)	0.000072371	1.266506295 Hartree
104	RY(12)C2 s(0.00%)p1.00(9.83%)d9.17(90.17%)	0.000016895	2.541194137 Hartree
105	RY(13)C2 s(26.34%)p1.95(51.44%)d0.84(22.21%)	0.000015351	4.855901289 Hartree
106	RY(14)C2 s(42.32%)p0.80(33.95%)d0.56(23.73%)	0.000012275	3.197725878 Hartree
107	RY(15)C2 s(25.75%)p2.44(62.77%)d0.45(11.48%)	0.000006536	3.333735673 Hartree
108	RY(16)C2 s(1.50%)p27.63(41.55%)d37.87(56.95%)	0.000007497	1.901776760 Hartree
109	RY(17)C2 s(49.58%)p0.62(30.78%)d0.40(19.64%)	0.000003750	2.750907137 Hartree
110	RY(18)C2 s(0.00%)p1.00(36.32%)d1.75(63.68%)	0.000000038	2.647171131 Hartree
111	RY(19)C2 s(0.00%)p1.00(98.37%)d0.02(1.63%)	0.000000378	0.484816787 Hartree
112	RY(20)C2 s(49.02%)p0.44(21.43%)d0.60(29.55%)	0.000000471	6.179594200 Hartree
113	RY(21)C2 s(5.57%)p2.46(13.71%)d14.51(80.73%)	0.000001288	4.284160064 Hartree
114	RY(22)C2 s(0.00%)p1.00(64.65%)d0.55(35.35%)	0.000000000	2.711118083 Hartree
115	RY(1)C3 s(1.18%)p74.82(88.36%)d8.86(10.46%)	0.006913192	1.339210297 Hartree
116	RY(2)C3 s(2.31%)p36.95(85.38%)d5.33(12.31%)	0.004771527	1.292494872 Hartree
117	RY(3)C3 s(55.80%)p0.34(19.22%)d0.45(24.98%)	0.001034777	1.664573437 Hartree
118	RY(4)C3 s(0.00%)p1.00(91.73%)d0.09(8.27%)	0.000809413	0.593530239 Hartree
119	RY(5)C3 s(18.81%)p0.55(10.41%)d3.76(70.78%)	0.000683711	2.771343316 Hartree
120	RY(6)C3 s(13.37%)p2.85(38.14%)d3.63(48.49%)	0.000517681	3.049424348 Hartree
121	RY(7)C3 s(0.00%)p1.00(0.50%)d99.99(99.50%)	0.000500476	2.260465202 Hartree
122	RY(8)C3 s(0.00%)p1.00(1.39%)d71.06(98.61%)	0.000302691	1.622220802 Hartree
123	RY(9)C3 s(1.50%)p42.55(63.62%)d23.33(34.88%)	0.000290342	1.538578170 Hartree
124	RY(10)C3 s(3.60%)p11.86(42.73%)d14.89(53.67%)	0.000164316	3.096864648 Hartree
125	RY(11)C3 s(5.81%)p7.11(41.31%)d9.11(52.89%)	0.000142705	3.012794004 Hartree
126	RY(12)C3 s(9.80%)p5.65(55.40%)d3.55(34.80%)	0.000077521	2.699503034 Hartree
127	RY(13)C3 s(17.91%)p0.81(14.53%)d3.77(67.56%)	0.000036072	3.584900268 Hartree
128	RY(14)C3 s(0.00%)p1.00(21.00%)d3.76(79.00%)	0.000033417	1.977208113 Hartree
129	RY(15)C3 s(28.35%)p2.00(56.76%)d0.52(14.88%)	0.000024305	3.527820236 Hartree
130	RY(16)C3 s(4.19%)p10.01(41.99%)d12.83(53.82%)	0.000006960	3.378854696 Hartree
131	RY(17)C3 s(45.18%)p0.66(29.60%)d0.56(25.22%)	0.000004078	3.578068054 Hartree
132	RY(18)C3 s(0.00%)p1.00(80.27%)d0.25(19.73%)	0.000001728	0.812102838 Hartree
133	RY(19)C3 s(84.30%)p0.07(5.61%)d0.12(10.09%)	0.000001332	10.345238150 Hartree
134	RY(20)C3 s(7.98%)p0.89(7.07%)d10.65(84.96%)	0.000001606	4.646536144 Hartree
135	RY(21)C3 s(0.00%)p1.00(96.02%)d0.04(3.98%)	0.000000004	2.806920932 Hartree
136	RY(22)C3 s(0.00%)p1.00(9.13%)d9.95(90.87%)	0.000000000	2.883965152 Hartree
137	RY(1)C4 s(0.13%)p99.99(85.05%)d99.99(14.83%)	0.005589997	1.405332152 Hartree
138	RY(2)C4 s(1.08%)p83.68(90.73%)d7.55(8.19%)	0.001379215	1.325582518 Hartree
139	RY(3)C4 s(0.00%)p1.00(74.51%)d0.34(25.49%)	0.001120310	0.663045748 Hartree
140	RY(4)C4 s(0.00%)p1.00(17.23%)d4.80(82.77%)	0.000570837	1.659455465 Hartree
141	RY(5)C4 s(18.56%)p1.05(19.48%)d3.34(61.96%)	0.000493306	2.422868188 Hartree
142	RY(6)C4 s(2.73%)p8.03(21.93%)d27.57(75.33%)	0.000348811	3.119858695 Hartree
143	RY(7)C4 s(23.21%)p1.90(44.19%)d1.40(32.60%)	0.000261900	2.294233444 Hartree
144	RY(8)C4 s(24.16%)p0.61(14.76%)d2.53(61.08%)	0.000120439	1.494241867 Hartree
145	RY(9)C4 s(2.33%)p28.66(66.86%)d13.20(30.81%)	0.000099975	2.360924046 Hartree
146	RY(10)C4 s(0.00%)p1.00(20.26%)d3.94(79.74%)	0.000073087	0.965692950 Hartree
147	RY(11)C4 s(4.70%)p14.02(65.95%)d6.24(29.34%)	0.000047050	2.663115412 Hartree
148	RY(12)C4 s(45.87%)p0.24(11.17%)d0.94(42.96%)	0.000029671	4.538028837 Hartree
149	RY(13)C4 s(17.93%)p1.39(24.85%)d3.19(57.21%)	0.000024683	2.154540617 Hartree
150	RY(14)C4 s(31.10%)p1.86(57.88%)d0.35(11.02%)	0.000010573	3.916982664 Hartree
151	RY(15)C4 s(0.00%)p1.00(29.32%)d2.41(70.68%)	0.000006048	1.564087429 Hartree
152	RY(16)C4 s(36.50%)p1.23(44.91%)d0.51(18.59%)	0.000003731	6.168503427 Hartree
153	RY(17)C4 s(13.42%)p1.61(21.59%)d4.84(64.99%)	0.000001765	3.609914029 Hartree
154	RY(18)C4 s(37.21%)p0.24(8.76%)d1.45(54.02%)	0.000002433	8.243194213 Hartree
155	RY(19)C4 s(0.00%)p1.00(54.88%)d0.82(45.12%)	0.000000334	1.698396290 Hartree
156	RY(20)C4 s(0.00%)p1.00(66.83%)d0.50(33.17%)	0.000000076	2.840720159 Hartree
157	RY(21)C4 s(0.00%)p1.00(37.00%)d1.70(63.00%)	0.000000004	3.008645943 Hartree
158	RY(22)C4 s(41.22%)p0.53(21.99%)d0.89(36.78%)	0.000000372	9.924031403 Hartree
159	RY(1)C5 s(1.34%)p66.41(89.09%)d7.13(9.57%)	0.006615972	1.215418418 Hartree
160	RY(2)C5 s(0.78%)p99.99(93.70%)d7.09(5.52%)	0.002442934	0.916198502 Hartree
161	RY(3)C5 s(0.00%)p1.00(83.47%)d0.20(16.53%)	0.001302422	0.548892482 Hartree
162	RY(4)C5 s(55.27%)p0.16(8.58%)d0.65(36.15%)	0.000678694	1.914505010 Hartree
163	RY(5)C5 s(13.57%)p1.33(17.99%)d5.04(68.44%)	0.000561265	1.804679522 Hartree
164	RY(6)C5 s(0.00%)p1.00(7.98%)d11.53(92.02%)	0.000366333	2.121702177 Hartree
165	RY(7)C5 s(10.18%)p6.98(71.01%)d1.85(18.82%)	0.000215609	2.771075885 Hartree
166	RY(8)C5 s(0.00%)p1.00(33.34%)d2.00(66.66%)	0.000192574	1.162903561 Hartree
167	RY(9)C5 s(5.62%)p5.86(32.95%)d10.93(61.43%)	0.000129836	2.724764276 Hartree
168	RY(10)C5 s(39.05%)p0.61(23.89%)d0.95(37.07%)	0.000048922	2.299741549 Hartree
169	RY(11)C5 s(7.85%)p3.90(30.61%)d7.84(61.54%)	0.000029864	2.127768242 Hartree
170	RY(12)C5 s(36.91%)p0.66(24.43%)d1.05(38.66%)	0.000010536	2.820849946 Hartree
171	RY(13)C5 s(25.66%)p2.07(53.13%)d0.83(21.21%)	0.000009055	2.160569371 Hartree
172	RY(14)C5 s(25.49%)p0.41(10.56%)d2.51(63.95%)	0.000003358	6.657537282 Hartree
173	RY(15)C5 s(6.34%)p8.31(52.66%)d6.47(41.00%)	0.000003667	2.820217768 Hartree
174	RY(16)C5 s(0.00%)p1.00(74.16%)d0.35(25.84%)	0.000004661	0.555267783 Hartree
175	RY(17)C5 s(13.38%)p3.85(51.59%)d2.62(35.03%)	0.000002201	4.568061570 Hartree
176	RY(18)C5 s(0.00%)p1.00(5.24%)d18.09(94.76%)	0.000002610	1.853838523 Hartree
177	RY(19)C5 s(11.98%)p1.85(22.21%)d5.49(65.81%)	0.000001454	4.363138034 Hartree
178	RY(20)C5 s(46.75%)p0.38(17.82%)d0.76(35.43%)	0.000000331	9.621757442 Hartree
179	RY(21)C5 s(0.00%)p1.00(81.00%)d0.23(19.00%)	0.000000002	2.815970146 Hartree
180	RY(22)C5 s(0.00%)p1.00(14.87%)d5.73(85.13%)	0.000000124	3.256570870 Hartree
181	RY(1)C6 s(1.90%)p47.06(89.27%)d4.66(8.83%)	0.006560196	1.153816461 Hartree
182	RY(2)C6 s(0.00%)p1.00(87.15%)d0.15(12.85%)	0.005191334	0.733962845 Hartree
183	RY(3)C6 s(0.00%)p1.00(43.17%)d1.32(56.83%)	0.002668859	0.814343085 Hartree
184	RY(4)C6 s(42.20%)p0.08(3.54%)d1.29(54.26%)	0.000731430	2.033827285 Hartree
185	RY(5)C6 s(0.00%)p1.00(0.62%)d99.99(99.38%)	0.000619108	2.123585065 Hartree
186	RY(6)C6 s(0.05%)p99.99(14.08%)d99.99(85.87%)	0.000472868	1.992248956 Hartree
187	RY(7)C6 s(15.72%)p1.16(18.21%)d4.20(66.07%)	0.000353779	2.355710034 Hartree
188	RY(8)C6 s(0.36%)p38.26(13.90%)d99.99(85.74%)	0.000214515	3.446958284 Hartree
189	RY(9)C6 s(10.74%)p1.96(21.02%)d6.36(68.25%)	0.000105101	3.538841427 Hartree
190	RY(10)C6 s(0.00%)p1.00(79.93%)d0.25(20.07%)	0.000074210	0.626282382 Hartree
191	RY(11)C6 s(37.61%)p0.62(23.42%)d1.04(38.98%)	0.000038578	2.997789292 Hartree
192	RY(12)C6 s(3.28%)p24.58(80.55%)d4.94(16.17%)	0.000035833	2.539557052 Hartree
193	RY(13)C6 s(1.55%)p61.85(95.98%)d1.59(2.47%)	0.000025550	2.423122378 Hartree
194	RY(14)C6 s(48.24%)p0.84(40.48%)d0.23(11.27%)	0.000012343	2.421089552 Hartree
195	RY(15)C6 s(35.92%)p0.75(26.96%)d1.03(37.12%)	0.000007229	2.099307335 Hartree
196	RY(16)C6 s(0.00%)p1.00(64.57%)d0.55(35.43%)	0.000004100	0.961468884 Hartree
197	RY(17)C6 s(0.00%)p1.00(36.80%)d1.72(63.20%)	0.000000523	2.483244066 Hartree
198	RY(18)C6 s(0.00%)p1.00(50.79%)d0.97(49.21%)	0.000000904	2.388482463 Hartree
199	RY(19)C6 s(0.00%)p1.00(24.14%)d3.14(75.86%)	0.000000005	3.077413030 Hartree
200	RY(20)C6 s(88.52%)p0.04(3.41%)d0.09(8.06%)	0.000000795	17.880053406 Hartree
201	RY(21)C6 s(7.53%)p6.88(51.85%)d5.39(40.62%)	0.000001350	2.823247812 Hartree
202	RY(22)C6 s(6.57%)p4.65(30.56%)d9.57(62.87%)	0.000002270	3.790080149 Hartree
203	RY(1)C7 s(1.54%)p57.32(88.28%)d6.61(10.18%)	0.006532140	1.186065153 Hartree
204	RY(2)C7 s(0.61%)p99.99(93.06%)d10.42(6.33%)	0.002260586	0.973508817 Hartree
205	RY(3)C7 s(0.00%)p1.00(82.04%)d0.22(17.96%)	0.001162013	0.612215266 Hartree
206	RY(4)C7 s(42.02%)p0.21(9.03%)d1.16(48.94%)	0.000632593	2.260698654 Hartree
207	RY(5)C7 s(24.76%)p0.68(16.89%)d2.36(58.35%)	0.000526885	1.513662465 Hartree
208	RY(6)C7 s(0.00%)p1.00(13.05%)d6.66(86.95%)	0.000400504	1.618720733 Hartree
209	RY(7)C7 s(16.18%)p3.71(60.01%)d1.47(23.81%)	0.000212252	3.366307078 Hartree
210	RY(8)C7 s(0.00%)p1.00(32.20%)d2.11(67.80%)	0.000138342	1.378988319 Hartree
211	RY(9)C7 s(3.51%)p14.40(50.54%)d13.09(45.95%)	0.000138828	2.432536000 Hartree
212	RY(10)C7 s(28.72%)p0.82(23.44%)d1.67(47.84%)	0.000050478	2.098942338 Hartree
213	RY(11)C7 s(12.67%)p2.28(28.94%)d4.61(58.39%)	0.000030406	1.926242116 Hartree
214	RY(12)C7 s(47.29%)p0.74(35.16%)d0.37(17.55%)	0.000012353	2.216880807 Hartree
215	RY(13)C7 s(5.22%)p8.85(46.24%)d9.29(48.53%)	0.000007598	1.891790675 Hartree
216	RY(14)C7 s(0.00%)p1.00(74.15%)d0.35(25.85%)	0.000006874	0.513296204 Hartree
217	RY(15)C7 s(29.90%)p0.55(16.31%)d1.80(53.79%)	0.000003350	7.692331829 Hartree
218	RY(16)C7 s(20.45%)p1.89(38.62%)d2.00(40.93%)	0.000004153	3.401460078 Hartree
219	RY(17)C7 s(16.15%)p1.49(24.12%)d3.70(59.73%)	0.000001607	5.932367111 Hartree
220	RY(18)C7 s(0.00%)p1.00(1.76%)d55.73(98.24%)	0.000002012	2.055165228 Hartree
221	RY(19)C7 s(39.60%)p0.60(23.61%)d0.93(36.79%)	0.000000852	8.339117081 Hartree
222	RY(20)C7 s(0.00%)p1.00(5.89%)d15.99(94.11%)	0.000000109	3.332129072 Hartree
223	RY(21)C7 s(0.00%)p1.00(90.96%)d0.10(9.04%)	0.000000007	2.805854518 Hartree
224	RY(22)C7 s(11.51%)p3.99(45.99%)d3.69(42.50%)	0.000000445	4.914949645 Hartree
225	RY(1)C8 s(0.21%)p99.99(88.08%)d56.15(11.71%)	0.006720375	1.352796634 Hartree
226	RY(2)C8 s(0.21%)p99.99(88.21%)d55.67(11.59%)	0.002667050	1.027404828 Hartree
227	RY(3)C8 s(0.00%)p1.00(70.83%)d0.41(29.17%)	0.001012652	0.806927513 Hartree
228	RY(4)C8 s(45.11%)p0.22(9.87%)d1.00(45.02%)	0.000527610	2.456025561 Hartree
229	RY(5)C8 s(0.00%)p1.00(12.35%)d7.10(87.65%)	0.000373141	1.714008564 Hartree
230	RY(6)C8 s(4.11%)p4.24(17.43%)d19.08(78.45%)	0.000373475	3.071797297 Hartree
231	RY(7)C8 s(23.98%)p1.75(42.01%)d1.42(34.01%)	0.000275196	2.570518510 Hartree
232	RY(8)C8 s(3.63%)p12.51(45.41%)d14.04(50.96%)	0.000167925	2.585985725 Hartree
233	RY(9)C8 s(2.07%)p22.90(47.42%)d24.39(50.51%)	0.000110244	1.457708906 Hartree
234	RY(10)C8 s(0.00%)p1.00(45.01%)d1.22(54.99%)	0.000058121	1.093962987 Hartree
235	RY(11)C8 s(22.29%)p0.35(7.80%)d3.14(69.91%)	0.000047316	5.603884426 Hartree
236	RY(12)C8 s(13.56%)p5.26(71.34%)d1.11(15.10%)	0.000038336	2.932709519 Hartree
237	RY(13)C8 s(16.35%)p2.69(43.96%)d2.43(39.69%)	0.000012701	2.296460796 Hartree
238	RY(14)C8 s(0.00%)p1.00(23.62%)d3.23(76.38%)	0.000008177	1.117949223 Hartree
239	RY(15)C8 s(15.91%)p2.47(39.30%)d2.82(44.79%)	0.000006527	5.139360627 Hartree
240	RY(16)C8 s(41.58%)p0.57(23.77%)d0.83(34.65%)	0.000004653	5.449480319 Hartree
241	RY(17)C8 s(64.67%)p0.37(23.95%)d0.18(11.38%)	0.000002330	1.669928511 Hartree
242	RY(18)C8 s(0.00%)p1.00(6.68%)d13.97(93.32%)	0.000000001	3.266877445 Hartree
243	RY(19)C8 s(0.00%)p1.00(85.29%)d0.17(14.71%)	0.000000105	2.378535239 Hartree
244	RY(20)C8 s(0.00%)p1.00(56.27%)d0.78(43.73%)	0.000000382	2.063857217 Hartree
245	RY(21)C8 s(36.37%)p0.18(6.40%)d1.57(57.23%)	0.000001357	9.425217597 Hartree
246	RY(22)C8 s(10.12%)p4.47(45.18%)d4.42(44.71%)	0.000000666	3.729604583 Hartree
247	RY(1)H9 s(94.97%)p0.05(5.03%)	0.000948309	0.954761456 Hartree
248	RY(2)H9 s(66.56%)p0.50(33.44%)	0.000332063	2.678537511 Hartree
249	RY(3)H9 s(0.00%)p1.00(100.00%)	0.000114237	1.814583787 Hartree
250	RY(4)H9 s(6.53%)p14.31(93.47%)	0.000088466	2.284697969 Hartree
251	RY(5)H9 s(32.02%)p2.12(67.98%)	0.000034306	2.133541701 Hartree
252	RY(1)H10 s(95.20%)p0.05(4.80%)	0.000870084	0.905703360 Hartree
253	RY(2)H10 s(55.40%)p0.80(44.60%)	0.000261626	2.611325856 Hartree
254	RY(3)H10 s(0.00%)p1.00(100.00%)	0.000145532	1.791904237 Hartree
255	RY(4)H10 s(0.18%)p99.99(99.82%)	0.000081313	2.242442951 Hartree
256	RY(5)H10 s(49.28%)p1.03(50.72%)	0.000049078	2.183102838 Hartree
257	RY(1)Br11 s(0.00%)p1.00(31.55%)d2.17(68.45%)	0.003132548	0.495310804 Hartree
258	RY(2)Br11 s(0.03%)p99.99(69.81%)d99.99(30.16%)	0.001011796	0.746172273 Hartree
259	RY(3)Br11 s(2.21%)p31.53(69.80%)d12.65(27.99%)	0.000511529	0.648700060 Hartree
260	RY(4)Br11 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000147750	0.354748192 Hartree
261	RY(5)Br11 s(6.30%)p0.27(1.70%)d14.60(92.00%)	0.000089749	0.746179378 Hartree
262	RY(6)Br11 s(0.03%)p99.99(12.62%)d99.99(87.35%)	0.000073794	1.519758406 Hartree
263	RY(7)Br11 s(15.52%)p3.30(51.18%)d2.15(33.30%)	0.000033199	1.648595935 Hartree
264	RY(8)Br11 s(0.00%)p1.00(66.19%)d0.51(33.81%)	0.000014603	0.881510193 Hartree
265	RY(9)Br11 s(5.44%)p12.44(67.60%)d4.96(26.97%)	0.000013762	1.178594818 Hartree
266	RY(10)Br11 s(54.08%)p0.44(23.76%)d0.41(22.16%)	0.000012857	3.695227082 Hartree
267	RY(11)Br11 s(12.03%)p2.71(32.55%)d4.61(55.42%)	0.000007582	4.460824932 Hartree
268	RY(12)Br11 s(27.07%)p1.80(48.67%)d0.90(24.26%)	0.000003916	2.882582044 Hartree
269	RY(13)Br11 s(0.00%)p1.00(85.15%)d0.17(14.85%)	0.000004656	0.518396822 Hartree
270	RY(14)Br11 s(0.21%)p99.99(69.52%)d99.99(30.27%)	0.000002919	2.241880796 Hartree
271	RY(15)Br11 s(51.35%)p0.85(43.43%)d0.10(5.22%)	0.000001258	1.147456773 Hartree
272	RY(16)Br11 s(46.59%)p0.13(5.96%)d1.02(47.45%)	0.000000019	17.830595704 Hartree
273	RY(17)Br11 s(99.44%)p0.01(0.51%)d0.00(0.05%)	0.000000000	960.744016656 Hartree
274	RY(18)Br11 s(25.91%)p2.81(72.81%)d0.05(1.28%)	0.000000001	239.201544347 Hartree
275	RY(19)Br11 s(68.29%)p0.40(27.51%)d0.06(4.20%)	0.000000004	124.392022077 Hartree
276	RY(20)Br11 s(0.00%)p1.00(46.97%)d1.13(53.03%)	0.000000001	24.007478760 Hartree
277	RY(21)Br11 s(0.00%)p1.00(54.05%)d0.85(45.95%)	0.000000183	5.062359044 Hartree
278	RY(22)Br11 s(0.00%)p1.00(94.20%)d0.06(5.80%)	0.000000000	265.841370566 Hartree
279	RY(23)Br11 s(21.65%)p2.03(43.89%)d1.59(34.46%)	0.000000418	2.582892508 Hartree
280	RY(24)Br11 s(7.96%)p4.66(37.06%)d6.91(54.99%)	0.000000092	12.453968144 Hartree
281	RY(25)Br11 s(8.53%)p5.45(46.45%)d5.28(45.03%)	0.000001005	3.285497901 Hartree
282	RY(26)Br11 s(0.00%)p1.00(1.00%)d99.16(99.00%)	0.000000000	2.946844448 Hartree
283	RY(27)Br11 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000096	5.949543839 Hartree
284	RY(28)Br11 s(0.60%)p99.99(69.49%)d49.64(29.91%)	0.000000522	1.339292807 Hartree
285	RY(29)Br11 s(0.00%)p1.00(57.12%)d0.75(42.88%)	0.000000046	6.753880226 Hartree
286	RY(30)Br11 s(0.00%)p1.00(63.53%)d0.57(36.47%)	0.000000009	3.909007780 Hartree
287	RY(31)Br11 s(2.24%)p27.30(61.27%)d16.26(36.49%)	0.000000253	8.071500610 Hartree
288	RY(32)Br11 s(16.03%)p1.01(16.12%)d4.23(67.85%)	0.000000063	9.433842199 Hartree
289	RY(33)Br11 s(17.10%)p1.13(19.27%)d3.72(63.63%)	0.000000142	15.014719969 Hartree
290	RY(34)Br11 s(0.55%)p99.99(98.97%)d0.86(0.48%)	0.000000000	282.466967799 Hartree
291	RY(35)Br11 s(10.73%)p0.99(10.60%)d7.33(78.67%)	0.000000110	6.778910737 Hartree
292	RY(1)H12 s(95.40%)p0.05(4.60%)	0.000927760	0.894035743 Hartree
293	RY(2)H12 s(52.16%)p0.92(47.84%)	0.000257652	2.627789255 Hartree
294	RY(3)H12 s(0.00%)p1.00(100.00%)	0.000152038	1.787834391 Hartree
295	RY(4)H12 s(0.21%)p99.99(99.79%)	0.000078862	2.243174053 Hartree
296	RY(5)H12 s(52.29%)p0.91(47.71%)	0.000049562	2.168328784 Hartree
297	RY(1)H13 s(92.41%)p0.08(7.59%)	0.000780735	0.998013478 Hartree
298	RY(2)H13 s(69.86%)p0.43(30.14%)	0.000193908	2.578083139 Hartree
299	RY(3)H13 s(0.00%)p1.00(100.00%)	0.000154042	1.797492552 Hartree
300	RY(4)H13 s(7.59%)p12.18(92.41%)	0.000082658	2.261391103 Hartree
301	RY(5)H13 s(30.22%)p2.31(69.78%)	0.000024641	2.183860205 Hartree
302	RY(1)O14 s(0.62%)p99.99(97.92%)d2.33(1.45%)	0.003655918	0.866009357 Hartree
303	RY(2)O14 s(0.00%)p1.00(98.42%)d0.02(1.58%)	0.000991842	0.462811674 Hartree
304	RY(3)O14 s(12.09%)p6.87(83.06%)d0.40(4.85%)	0.000422647	0.831742329 Hartree
305	RY(4)O14 s(9.28%)p1.54(14.27%)d8.24(76.45%)	0.000148910	2.371726213 Hartree
306	RY(5)O14 s(31.85%)p0.40(12.89%)d1.74(55.26%)	0.000054590	3.348751860 Hartree
307	RY(6)O14 s(0.00%)p1.00(23.78%)d3.20(76.22%)	0.000053391	1.423147903 Hartree
308	RY(7)O14 s(16.22%)p3.32(53.81%)d1.85(29.97%)	0.000028991	2.200899712 Hartree
309	RY(8)O14 s(23.57%)p2.20(51.77%)d1.05(24.66%)	0.000018764	1.923007458 Hartree
310	RY(9)O14 s(4.42%)p4.93(21.82%)d16.68(73.75%)	0.000006688	2.264313939 Hartree
311	RY(10)O14 s(0.00%)p1.00(73.74%)d0.36(26.26%)	0.000003532	1.206368529 Hartree
312	RY(11)O14 s(3.45%)p26.46(91.40%)d1.49(5.14%)	0.000000458	5.033303432 Hartree
313	RY(12)O14 s(60.14%)p0.44(26.54%)d0.22(13.32%)	0.000001272	7.948280200 Hartree
314	RY(13)O14 s(37.35%)p1.55(57.72%)d0.13(4.93%)	0.000002153	3.262851135 Hartree
315	RY(14)O14 s(11.58%)p5.82(67.39%)d1.82(21.03%)	0.000002815	2.278398138 Hartree
316	RY(15)O14 s(0.00%)p1.00(9.25%)d9.81(90.75%)	0.000000011	2.623387791 Hartree
317	RY(16)O14 s(0.00%)p1.00(91.61%)d0.09(8.39%)	0.000000000	4.790445326 Hartree
318	RY(17)O14 s(39.55%)p0.39(15.43%)d1.14(45.02%)	0.000000104	21.737024754 Hartree
319	RY(18)O14 s(0.00%)p1.00(2.89%)d33.60(97.11%)	0.000000128	6.501132633 Hartree
320	RY(19)O14 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000000000	6.649800832 Hartree
321	RY(20)O14 s(37.69%)p0.06(2.08%)d1.60(60.23%)	0.000000050	21.825729736 Hartree
322	RY(21)O14 s(11.18%)p0.35(3.90%)d7.60(84.92%)	0.000000081	10.961375934 Hartree
323	RY(22)O14 s(1.06%)p0.63(0.67%)d92.78(98.27%)	0.000000012	7.103355399 Hartree
324	RY(1)H15 s(98.12%)p0.02(1.88%)	0.001276002	0.647886819 Hartree
325	RY(2)H15 s(50.82%)p0.97(49.18%)	0.000100159	2.368723113 Hartree
326	RY(3)H15 s(27.14%)p2.68(72.86%)	0.000061514	2.113939239 Hartree
327	RY(4)H15 s(0.00%)p1.00(100.00%)	0.000023598	1.842656916 Hartree
328	RY(5)H15 s(23.97%)p3.17(76.03%)	0.000013395	2.130866992 Hartree
329	RY(1)H16 s(98.89%)p0.01(1.11%)	0.000754771	0.511418778 Hartree
330	RY(2)H16 s(13.35%)p6.49(86.65%)	0.000094850	1.932640578 Hartree
331	RY(3)H16 s(26.27%)p2.81(73.73%)	0.000068087	2.040740703 Hartree
332	RY(4)H16 s(28.59%)p2.50(71.41%)	0.000042452	2.635497490 Hartree
333	RY(5)H16 s(32.95%)p2.04(67.05%)	0.000013893	2.086567882 Hartree
334	RY(1)H17 s(98.89%)p0.01(1.11%)	0.000754771	0.511418778 Hartree
335	RY(2)H17 s(13.35%)p6.49(86.65%)	0.000094850	1.932640578 Hartree
336	RY(3)H17 s(26.27%)p2.81(73.73%)	0.000068087	2.040740703 Hartree
337	RY(4)H17 s(28.59%)p2.50(71.41%)	0.000042452	2.635497490 Hartree
338	RY(5)H17 s(32.95%)p2.04(67.05%)	0.000013893	2.086567883 Hartree

Natural Bond Orbitals

Display Range		- / 338
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999987448	-10.183441232 Hartree
2	CR(1)C2	2	1.999985977	-10.273638770 Hartree
3	CR(1)C3	3	1.999987019	-10.202746334 Hartree
4	CR(1)C4	4	1.999986429	-10.206911583 Hartree
5	CR(1)C5	5	1.999987506	-10.204138869 Hartree
6	CR(1)C6	6	1.999987345	-10.252151768 Hartree
7	CR(1)C7	7	1.999987365	-10.202386821 Hartree
8	CR(1)C8	8	1.999986628	-10.199674068 Hartree
9	CR(1)Br11	9	1.999999971	-62.085931257 Hartree
10	CR(2)Br11	10	2.000000000	-481.658146313 Hartree
11	CR(3)Br11	11	1.999994700	-10.274819489 Hartree
12	CR(4)Br11	12	1.999999875	-53.978780129 Hartree
13	CR(5)Br11	13	1.999999686	-8.843513903 Hartree
14	CR(6)Br11	14	1.999999756	-53.982547906 Hartree
15	CR(7)Br11	15	1.999999202	-8.856706089 Hartree
16	CR(8)Br11	16	1.999999961	-53.978922568 Hartree
17	CR(9)Br11	17	1.999999775	-8.843982655 Hartree
18	CR(10)Br11	18	1.999946529	-2.640864101 Hartree
19	CR(11)Br11	19	1.999988998	-2.630974580 Hartree
20	CR(12)Br11	20	1.999978995	-2.641210159 Hartree
21	CR(13)Br11	21	1.999926412	-2.641058475 Hartree
22	CR(14)Br11	22	1.999954180	-2.634579434 Hartree
23	CR(1)O14	23	1.999995244	-19.120477268 Hartree
24	LP(1)Br11	24	1.993721379	-0.681660652 Hartree
25	LP(2)Br11	25	1.975540045	-0.301730843 Hartree
26	LP(3)Br11	26	1.927905298	-0.300628351 Hartree
27	LP(1)O14	27	1.979456667	-0.562484618 Hartree
28	LP(2)O14	28	1.892481152	-0.274950443 Hartree
29	BD(1)C1-C2	29, 30	1.989766634	-0.575277890 Hartree
30	BD(1)C1-H15	31, 32	1.988913572	-0.486518377 Hartree
31	BD(1)C1-H16	33, 34	1.972876070	-0.493667315 Hartree
32	BD(1)C1-H17	35, 36	1.972876070	-0.493667315 Hartree
33	BD(1)C2-C3	37, 38	1.978945222	-0.586729375 Hartree
34	BD(1)C2-O14	39, 40	1.994621122	-0.918812797 Hartree
35	BD(2)C2-O14	41, 42	1.972116669	-0.386883990 Hartree
36	BD(1)C3-C4	43, 44	1.975093546	-0.615397079 Hartree
37	BD(2)C3-C4	45, 46	1.640258449	-0.274278300 Hartree
38	BD(1)C3-C8	47, 48	1.972655780	-0.606894957 Hartree
39	BD(1)C4-C5	49, 50	1.968650138	-0.617514847 Hartree
40	BD(1)C4-H13	51, 52	1.978178994	-0.509278241 Hartree
41	BD(1)C5-C6	53, 54	1.979667976	-0.642694967 Hartree
42	BD(2)C5-C6	55, 56	1.668818345	-0.290119415 Hartree
43	BD(1)C5-H12	57, 58	1.979204275	-0.506802681 Hartree
44	BD(1)C6-C7	59, 60	1.979796736	-0.640404950 Hartree
45	BD(1)C6-Br11	61, 62	1.983616124	-0.559429712 Hartree
46	BD(1)C7-C8	63, 64	1.969009199	-0.615391289 Hartree
47	BD(2)C7-C8	65, 66	1.651309418	-0.273437118 Hartree
48	BD(1)C7-H10	67, 68	1.979200058	-0.503870728 Hartree
49	BD(1)C8-H9	69, 70	1.977406704	-0.493325181 Hartree
50	BD*(1)C1-C2		0.053222020	0.367262924 Hartree
51	BD*(1)C1-H15		0.003946024	0.396140085 Hartree
52	BD*(1)C1-H16		0.005733945	0.373630349 Hartree
53	BD*(1)C1-H17		0.005733945	0.373630349 Hartree
54	BD*(1)C2-C3		0.069703265	0.414904515 Hartree
55	BD*(1)C2-O14		0.010870805	0.601252800 Hartree
56	BD*(2)C2-O14		0.132150858	0.006760679 Hartree
57	BD*(1)C3-C4		0.022168596	0.547024864 Hartree
58	BD*(2)C3-C4		0.367911002	0.008693272 Hartree
59	BD*(1)C3-C8		0.021634404	0.545064570 Hartree
60	BD*(1)C4-C5		0.016834014	0.546972659 Hartree
61	BD*(1)C4-H13		0.013849260	0.409975926 Hartree
62	BD*(1)C5-C6		0.026089850	0.542547308 Hartree
63	BD*(2)C5-C6		0.379377362	-0.006296125 Hartree
64	BD*(1)C5-H12		0.014879157	0.404259294 Hartree
65	BD*(1)C6-C7		0.026571872	0.540168581 Hartree
66	BD*(1)C6-Br11		0.035116725	0.075550566 Hartree
67	BD*(1)C7-C8		0.015850079	0.557131130 Hartree
68	BD*(2)C7-C8		0.277286573	0.012859767 Hartree
69	BD*(1)C7-H10		0.015256121	0.408257236 Hartree
70	BD*(1)C8-H9		0.014991936	0.424997901 Hartree
71	RY(1)C1	71	0.001842939	0.836966163 Hartree
72	RY(2)C1	72	0.000823644	0.942455650 Hartree
73	RY(3)C1	73	0.000426416	0.877927444 Hartree
74	RY(4)C1	74	0.000413509	1.336756795 Hartree
75	RY(5)C1	75	0.000126914	2.343614750 Hartree
76	RY(6)C1	76	0.000075710	1.508476811 Hartree
77	RY(7)C1	77	0.000064336	2.071882957 Hartree
78	RY(8)C1	78	0.000029511	1.474866930 Hartree
79	RY(9)C1	79	0.000014958	0.888720689 Hartree
80	RY(10)C1	80	0.000007397	3.014143118 Hartree
81	RY(11)C1	81	0.000007694	1.139970001 Hartree
82	RY(12)C1	82	0.000005436	2.383952317 Hartree
83	RY(13)C1	83	0.000001140	0.622977131 Hartree
84	RY(14)C1	84	0.000001753	4.492430970 Hartree
85	RY(15)C1	85	0.000000035	2.819275540 Hartree
86	RY(16)C1	86	0.000000660	2.163190563 Hartree
87	RY(17)C1	87	0.000000093	10.229626946 Hartree
88	RY(18)C1	88	0.000000004	2.945232513 Hartree
89	RY(19)C1	89	0.000000000	3.407991587 Hartree
90	RY(20)C1	90	0.000000075	10.556227157 Hartree
91	RY(21)C1	91	0.000000310	3.058524823 Hartree
92	RY(22)C1	92	0.000000030	3.630204493 Hartree
93	RY(1)C2	93	0.015114486	0.935686242 Hartree
94	RY(2)C2	94	0.003907918	1.915562457 Hartree
95	RY(3)C2	95	0.001834686	2.110899754 Hartree
96	RY(4)C2	96	0.001807616	1.445811972 Hartree
97	RY(5)C2	97	0.000798796	2.819787646 Hartree
98	RY(6)C2	98	0.000462212	1.763775176 Hartree
99	RY(7)C2	99	0.000367235	4.432789670 Hartree
100	RY(8)C2	100	0.000216009	2.056131780 Hartree
101	RY(9)C2	101	0.000191341	1.872320259 Hartree
102	RY(10)C2	102	0.000092441	2.615278378 Hartree
103	RY(11)C2	103	0.000072371	1.266506295 Hartree
104	RY(12)C2	104	0.000016895	2.541194137 Hartree
105	RY(13)C2	105	0.000015351	4.855901289 Hartree
106	RY(14)C2	106	0.000012275	3.197725878 Hartree
107	RY(15)C2	107	0.000006536	3.333735673 Hartree
108	RY(16)C2	108	0.000007497	1.901776760 Hartree
109	RY(17)C2	109	0.000003750	2.750907137 Hartree
110	RY(18)C2	110	0.000000038	2.647171131 Hartree
111	RY(19)C2	111	0.000000378	0.484816787 Hartree
112	RY(20)C2	112	0.000000471	6.179594200 Hartree
113	RY(21)C2	113	0.000001288	4.284160064 Hartree
114	RY(22)C2	114	0.000000000	2.711118083 Hartree
115	RY(1)C3	115	0.006913192	1.339210297 Hartree
116	RY(2)C3	116	0.004771527	1.292494872 Hartree
117	RY(3)C3	117	0.001034777	1.664573437 Hartree
118	RY(4)C3	118	0.000809413	0.593530239 Hartree
119	RY(5)C3	119	0.000683711	2.771343316 Hartree
120	RY(6)C3	120	0.000517681	3.049424348 Hartree
121	RY(7)C3	121	0.000500476	2.260465202 Hartree
122	RY(8)C3	122	0.000302691	1.622220802 Hartree
123	RY(9)C3	123	0.000290342	1.538578170 Hartree
124	RY(10)C3	124	0.000164316	3.096864648 Hartree
125	RY(11)C3	125	0.000142705	3.012794004 Hartree
126	RY(12)C3	126	0.000077521	2.699503034 Hartree
127	RY(13)C3	127	0.000036072	3.584900268 Hartree
128	RY(14)C3	128	0.000033417	1.977208113 Hartree
129	RY(15)C3	129	0.000024305	3.527820236 Hartree
130	RY(16)C3	130	0.000006960	3.378854696 Hartree
131	RY(17)C3	131	0.000004078	3.578068054 Hartree
132	RY(18)C3	132	0.000001728	0.812102838 Hartree
133	RY(19)C3	133	0.000001332	10.345238150 Hartree
134	RY(20)C3	134	0.000001606	4.646536144 Hartree
135	RY(21)C3	135	0.000000004	2.806920932 Hartree
136	RY(22)C3	136	0.000000000	2.883965152 Hartree
137	RY(1)C4	137	0.005589997	1.405332152 Hartree
138	RY(2)C4	138	0.001379215	1.325582518 Hartree
139	RY(3)C4	139	0.001120310	0.663045748 Hartree
140	RY(4)C4	140	0.000570837	1.659455465 Hartree
141	RY(5)C4	141	0.000493306	2.422868188 Hartree
142	RY(6)C4	142	0.000348811	3.119858695 Hartree
143	RY(7)C4	143	0.000261900	2.294233444 Hartree
144	RY(8)C4	144	0.000120439	1.494241867 Hartree
145	RY(9)C4	145	0.000099975	2.360924046 Hartree
146	RY(10)C4	146	0.000073087	0.965692950 Hartree
147	RY(11)C4	147	0.000047050	2.663115412 Hartree
148	RY(12)C4	148	0.000029671	4.538028837 Hartree
149	RY(13)C4	149	0.000024683	2.154540617 Hartree
150	RY(14)C4	150	0.000010573	3.916982664 Hartree
151	RY(15)C4	151	0.000006048	1.564087429 Hartree
152	RY(16)C4	152	0.000003731	6.168503427 Hartree
153	RY(17)C4	153	0.000001765	3.609914029 Hartree
154	RY(18)C4	154	0.000002433	8.243194213 Hartree
155	RY(19)C4	155	0.000000334	1.698396290 Hartree
156	RY(20)C4	156	0.000000076	2.840720159 Hartree
157	RY(21)C4	157	0.000000004	3.008645943 Hartree
158	RY(22)C4	158	0.000000372	9.924031403 Hartree
159	RY(1)C5	159	0.006615972	1.215418418 Hartree
160	RY(2)C5	160	0.002442934	0.916198502 Hartree
161	RY(3)C5	161	0.001302422	0.548892482 Hartree
162	RY(4)C5	162	0.000678694	1.914505010 Hartree
163	RY(5)C5	163	0.000561265	1.804679522 Hartree
164	RY(6)C5	164	0.000366333	2.121702177 Hartree
165	RY(7)C5	165	0.000215609	2.771075885 Hartree
166	RY(8)C5	166	0.000192574	1.162903561 Hartree
167	RY(9)C5	167	0.000129836	2.724764276 Hartree
168	RY(10)C5	168	0.000048922	2.299741549 Hartree
169	RY(11)C5	169	0.000029864	2.127768242 Hartree
170	RY(12)C5	170	0.000010536	2.820849946 Hartree
171	RY(13)C5	171	0.000009055	2.160569371 Hartree
172	RY(14)C5	172	0.000003358	6.657537282 Hartree
173	RY(15)C5	173	0.000003667	2.820217768 Hartree
174	RY(16)C5	174	0.000004661	0.555267783 Hartree
175	RY(17)C5	175	0.000002201	4.568061570 Hartree
176	RY(18)C5	176	0.000002610	1.853838523 Hartree
177	RY(19)C5	177	0.000001454	4.363138034 Hartree
178	RY(20)C5	178	0.000000331	9.621757442 Hartree
179	RY(21)C5	179	0.000000002	2.815970146 Hartree
180	RY(22)C5	180	0.000000124	3.256570870 Hartree
181	RY(1)C6	181	0.006560196	1.153816461 Hartree
182	RY(2)C6	182	0.005191334	0.733962845 Hartree
183	RY(3)C6	183	0.002668859	0.814343085 Hartree
184	RY(4)C6	184	0.000731430	2.033827285 Hartree
185	RY(5)C6	185	0.000619108	2.123585065 Hartree
186	RY(6)C6	186	0.000472868	1.992248956 Hartree
187	RY(7)C6	187	0.000353779	2.355710034 Hartree
188	RY(8)C6	188	0.000214515	3.446958284 Hartree
189	RY(9)C6	189	0.000105101	3.538841427 Hartree
190	RY(10)C6	190	0.000074210	0.626282382 Hartree
191	RY(11)C6	191	0.000038578	2.997789292 Hartree
192	RY(12)C6	192	0.000035833	2.539557052 Hartree
193	RY(13)C6	193	0.000025550	2.423122378 Hartree
194	RY(14)C6	194	0.000012343	2.421089552 Hartree
195	RY(15)C6	195	0.000007229	2.099307335 Hartree
196	RY(16)C6	196	0.000004100	0.961468884 Hartree
197	RY(17)C6	197	0.000000523	2.483244066 Hartree
198	RY(18)C6	198	0.000000904	2.388482463 Hartree
199	RY(19)C6	199	0.000000005	3.077413030 Hartree
200	RY(20)C6	200	0.000000795	17.880053406 Hartree
201	RY(21)C6	201	0.000001350	2.823247812 Hartree
202	RY(22)C6	202	0.000002270	3.790080149 Hartree
203	RY(1)C7	203	0.006532140	1.186065153 Hartree
204	RY(2)C7	204	0.002260586	0.973508817 Hartree
205	RY(3)C7	205	0.001162013	0.612215266 Hartree
206	RY(4)C7	206	0.000632593	2.260698654 Hartree
207	RY(5)C7	207	0.000526885	1.513662465 Hartree
208	RY(6)C7	208	0.000400504	1.618720733 Hartree
209	RY(7)C7	209	0.000212252	3.366307078 Hartree
210	RY(8)C7	210	0.000138342	1.378988319 Hartree
211	RY(9)C7	211	0.000138828	2.432536000 Hartree
212	RY(10)C7	212	0.000050478	2.098942338 Hartree
213	RY(11)C7	213	0.000030406	1.926242116 Hartree
214	RY(12)C7	214	0.000012353	2.216880807 Hartree
215	RY(13)C7	215	0.000007598	1.891790675 Hartree
216	RY(14)C7	216	0.000006874	0.513296204 Hartree
217	RY(15)C7	217	0.000003350	7.692331829 Hartree
218	RY(16)C7	218	0.000004153	3.401460078 Hartree
219	RY(17)C7	219	0.000001607	5.932367111 Hartree
220	RY(18)C7	220	0.000002012	2.055165228 Hartree
221	RY(19)C7	221	0.000000852	8.339117081 Hartree
222	RY(20)C7	222	0.000000109	3.332129072 Hartree
223	RY(21)C7	223	0.000000007	2.805854518 Hartree
224	RY(22)C7	224	0.000000445	4.914949645 Hartree
225	RY(1)C8	225	0.006720375	1.352796634 Hartree
226	RY(2)C8	226	0.002667050	1.027404828 Hartree
227	RY(3)C8	227	0.001012652	0.806927513 Hartree
228	RY(4)C8	228	0.000527610	2.456025561 Hartree
229	RY(5)C8	229	0.000373141	1.714008564 Hartree
230	RY(6)C8	230	0.000373475	3.071797297 Hartree
231	RY(7)C8	231	0.000275196	2.570518510 Hartree
232	RY(8)C8	232	0.000167925	2.585985725 Hartree
233	RY(9)C8	233	0.000110244	1.457708906 Hartree
234	RY(10)C8	234	0.000058121	1.093962987 Hartree
235	RY(11)C8	235	0.000047316	5.603884426 Hartree
236	RY(12)C8	236	0.000038336	2.932709519 Hartree
237	RY(13)C8	237	0.000012701	2.296460796 Hartree
238	RY(14)C8	238	0.000008177	1.117949223 Hartree
239	RY(15)C8	239	0.000006527	5.139360627 Hartree
240	RY(16)C8	240	0.000004653	5.449480319 Hartree
241	RY(17)C8	241	0.000002330	1.669928511 Hartree
242	RY(18)C8	242	0.000000001	3.266877445 Hartree
243	RY(19)C8	243	0.000000105	2.378535239 Hartree
244	RY(20)C8	244	0.000000382	2.063857217 Hartree
245	RY(21)C8	245	0.000001357	9.425217597 Hartree
246	RY(22)C8	246	0.000000666	3.729604583 Hartree
247	RY(1)H9	247	0.000948309	0.954761456 Hartree
248	RY(2)H9	248	0.000332063	2.678537511 Hartree
249	RY(3)H9	249	0.000114237	1.814583787 Hartree
250	RY(4)H9	250	0.000088466	2.284697969 Hartree
251	RY(5)H9	251	0.000034306	2.133541701 Hartree
252	RY(1)H10	252	0.000870084	0.905703360 Hartree
253	RY(2)H10	253	0.000261626	2.611325856 Hartree
254	RY(3)H10	254	0.000145532	1.791904237 Hartree
255	RY(4)H10	255	0.000081313	2.242442951 Hartree
256	RY(5)H10	256	0.000049078	2.183102838 Hartree
257	RY(1)Br11	257	0.003132548	0.495310804 Hartree
258	RY(2)Br11	258	0.001011796	0.746172273 Hartree
259	RY(3)Br11	259	0.000511529	0.648700060 Hartree
260	RY(4)Br11	260	0.000147750	0.354748192 Hartree
261	RY(5)Br11	261	0.000089749	0.746179378 Hartree
262	RY(6)Br11	262	0.000073794	1.519758406 Hartree
263	RY(7)Br11	263	0.000033199	1.648595935 Hartree
264	RY(8)Br11	264	0.000014603	0.881510193 Hartree
265	RY(9)Br11	265	0.000013762	1.178594818 Hartree
266	RY(10)Br11	266	0.000012857	3.695227082 Hartree
267	RY(11)Br11	267	0.000007582	4.460824932 Hartree
268	RY(12)Br11	268	0.000003916	2.882582044 Hartree
269	RY(13)Br11	269	0.000004656	0.518396822 Hartree
270	RY(14)Br11	270	0.000002919	2.241880796 Hartree
271	RY(15)Br11	271	0.000001258	1.147456773 Hartree
272	RY(16)Br11	272	0.000000019	17.830595704 Hartree
273	RY(17)Br11	273	0.000000000	960.744016656 Hartree
274	RY(18)Br11	274	0.000000001	239.201544347 Hartree
275	RY(19)Br11	275	0.000000004	124.392022077 Hartree
276	RY(20)Br11	276	0.000000001	24.007478760 Hartree
277	RY(21)Br11	277	0.000000183	5.062359044 Hartree
278	RY(22)Br11	278	0.000000000	265.841370566 Hartree
279	RY(23)Br11	279	0.000000418	2.582892508 Hartree
280	RY(24)Br11	280	0.000000092	12.453968144 Hartree
281	RY(25)Br11	281	0.000001005	3.285497901 Hartree
282	RY(26)Br11	282	0.000000000	2.946844448 Hartree
283	RY(27)Br11	283	0.000000096	5.949543839 Hartree
284	RY(28)Br11	284	0.000000522	1.339292807 Hartree
285	RY(29)Br11	285	0.000000046	6.753880226 Hartree
286	RY(30)Br11	286	0.000000009	3.909007780 Hartree
287	RY(31)Br11	287	0.000000253	8.071500610 Hartree
288	RY(32)Br11	288	0.000000063	9.433842199 Hartree
289	RY(33)Br11	289	0.000000142	15.014719969 Hartree
290	RY(34)Br11	290	0.000000000	282.466967799 Hartree
291	RY(35)Br11	291	0.000000110	6.778910737 Hartree
292	RY(1)H12	292	0.000927760	0.894035743 Hartree
293	RY(2)H12	293	0.000257652	2.627789255 Hartree
294	RY(3)H12	294	0.000152038	1.787834391 Hartree
295	RY(4)H12	295	0.000078862	2.243174053 Hartree
296	RY(5)H12	296	0.000049562	2.168328784 Hartree
297	RY(1)H13	297	0.000780735	0.998013478 Hartree
298	RY(2)H13	298	0.000193908	2.578083139 Hartree
299	RY(3)H13	299	0.000154042	1.797492552 Hartree
300	RY(4)H13	300	0.000082658	2.261391103 Hartree
301	RY(5)H13	301	0.000024641	2.183860205 Hartree
302	RY(1)O14	302	0.003655918	0.866009357 Hartree
303	RY(2)O14	303	0.000991842	0.462811674 Hartree
304	RY(3)O14	304	0.000422647	0.831742329 Hartree
305	RY(4)O14	305	0.000148910	2.371726213 Hartree
306	RY(5)O14	306	0.000054590	3.348751860 Hartree
307	RY(6)O14	307	0.000053391	1.423147903 Hartree
308	RY(7)O14	308	0.000028991	2.200899712 Hartree
309	RY(8)O14	309	0.000018764	1.923007458 Hartree
310	RY(9)O14	310	0.000006688	2.264313939 Hartree
311	RY(10)O14	311	0.000003532	1.206368529 Hartree
312	RY(11)O14	312	0.000000458	5.033303432 Hartree
313	RY(12)O14	313	0.000001272	7.948280200 Hartree
314	RY(13)O14	314	0.000002153	3.262851135 Hartree
315	RY(14)O14	315	0.000002815	2.278398138 Hartree
316	RY(15)O14	316	0.000000011	2.623387791 Hartree
317	RY(16)O14	317	0.000000000	4.790445326 Hartree
318	RY(17)O14	318	0.000000104	21.737024754 Hartree
319	RY(18)O14	319	0.000000128	6.501132633 Hartree
320	RY(19)O14	320	0.000000000	6.649800832 Hartree
321	RY(20)O14	321	0.000000050	21.825729736 Hartree
322	RY(21)O14	322	0.000000081	10.961375934 Hartree
323	RY(22)O14	323	0.000000012	7.103355399 Hartree
324	RY(1)H15	324	0.001276002	0.647886819 Hartree
325	RY(2)H15	325	0.000100159	2.368723113 Hartree
326	RY(3)H15	326	0.000061514	2.113939239 Hartree
327	RY(4)H15	327	0.000023598	1.842656916 Hartree
328	RY(5)H15	328	0.000013395	2.130866992 Hartree
329	RY(1)H16	329	0.000754771	0.511418778 Hartree
330	RY(2)H16	330	0.000094850	1.932640578 Hartree
331	RY(3)H16	331	0.000068087	2.040740703 Hartree
332	RY(4)H16	332	0.000042452	2.635497490 Hartree
333	RY(5)H16	333	0.000013893	2.086567882 Hartree
334	RY(1)H17	334	0.000754771	0.511418778 Hartree
335	RY(2)H17	335	0.000094850	1.932640578 Hartree
336	RY(3)H17	336	0.000068087	2.040740703 Hartree
337	RY(4)H17	337	0.000042452	2.635497490 Hartree
338	RY(5)H17	338	0.000013893	2.086567883 Hartree

Quote

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU

WebMO Job Summary

115929: C8H7OBr 4'-bromoacetophenone, 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