WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₄BrF
Symmetry	C2V
Basis	CC-pVTZ
RM062X Energy	-2905.11610194 Hartree
Dipole Moment	0.2798 Debye
Server	chem344 (2214005)
CPU time	459.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.7158492	0.19066020667
b	0.6239249	0.02081189447
c	0.5625217	0.01876370419

Partial Charges

Atom	Symbol	Charge
1	C	0.280966
2	C	-0.181673
3	C	-0.103637
4	C	0.001328
5	C	-0.103637
6	C	-0.181673
7	H	0.132558
8	H	0.143773
9	Br	-0.093660
10	H	0.143773
11	H	0.132558
12	F	-0.170676

Molecular Orbitals

Display Range		- / 309
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-485.38143 Hartree
2	A1	2	-63.36943 Hartree
3	A1	2	-57.18988 Hartree
4	B1	2	-57.18755 Hartree
5	B2	2	-57.18749 Hartree
6	A1	2	-25.26413 Hartree
7	A1	2	-10.64226 Hartree
8	A1	2	-10.61056 Hartree
9	B2	2	-10.57210 Hartree
10	A1	2	-10.57208 Hartree
11	B2	2	-10.56666 Hartree
12	A1	2	-10.56666 Hartree
13	A1	2	-9.03384 Hartree
14	A1	2	-6.85684 Hartree
15	B1	2	-6.84799 Hartree
16	B2	2	-6.84786 Hartree
17	A1	2	-2.89074 Hartree
18	B1	2	-2.88750 Hartree
19	B2	2	-2.88732 Hartree
20	A2	2	-2.87917 Hartree
21	A1	2	-2.87917 Hartree
22	A1	2	-1.38497 Hartree
23	A1	2	-1.00042 Hartree
24	A1	2	-0.91296 Hartree
25	B2	2	-0.87829 Hartree
26	A1	2	-0.82733 Hartree
27	B2	2	-0.73513 Hartree
28	A1	2	-0.70521 Hartree
29	A1	2	-0.64628 Hartree
30	B2	2	-0.59685 Hartree
31	B1	2	-0.58080 Hartree
32	A1	2	-0.56292 Hartree
33	A1	2	-0.53296 Hartree
34	B2	2	-0.52090 Hartree
35	B2	2	-0.50359 Hartree
36	B1	2	-0.47111 Hartree
37	A1	2	-0.43805 Hartree
38	B2	2	-0.43134 Hartree
39	B1	2	-0.38256 Hartree
40	B2	2	-0.35635 Hartree
41	A2	2	-0.33784 Hartree
42	B1	2	-0.30070 Hartree
43	A2	0	-0.00316 Hartree
44	B1	0	0.01113 Hartree
45	A1	0	0.03116 Hartree
46	A1	0	0.08579 Hartree
47	B2	0	0.09271 Hartree
48	A1	0	0.11004 Hartree
49	B2	0	0.13650 Hartree
50	A1	0	0.16498 Hartree
51	B1	0	0.17560 Hartree
52	A1	0	0.19916 Hartree
53	B2	0	0.23007 Hartree
54	A1	0	0.26039 Hartree
55	A1	0	0.27481 Hartree
56	B2	0	0.27512 Hartree
57	B1	0	0.28074 Hartree
58	B1	0	0.31836 Hartree
59	A1	0	0.31897 Hartree
60	B2	0	0.32787 Hartree
61	A2	0	0.33218 Hartree
62	A1	0	0.34811 Hartree
63	B2	0	0.34996 Hartree
64	B1	0	0.35295 Hartree
65	A1	0	0.37490 Hartree
66	A2	0	0.38430 Hartree
67	B2	0	0.39233 Hartree
68	A1	0	0.40925 Hartree
69	A1	0	0.41993 Hartree
70	B2	0	0.42556 Hartree
71	B1	0	0.42912 Hartree
72	B1	0	0.44794 Hartree
73	A1	0	0.45162 Hartree
74	A2	0	0.46293 Hartree
75	B2	0	0.46963 Hartree
76	A1	0	0.48215 Hartree
77	A1	0	0.49191 Hartree
78	B2	0	0.50347 Hartree
79	B1	0	0.51835 Hartree
80	B2	0	0.56042 Hartree
81	A1	0	0.56995 Hartree
82	B2	0	0.60108 Hartree
83	A1	0	0.61341 Hartree
84	B1	0	0.61762 Hartree
85	B2	0	0.62721 Hartree
86	A1	0	0.64448 Hartree
87	A1	0	0.66384 Hartree
88	A2	0	0.67163 Hartree
89	A2	0	0.69536 Hartree
90	B2	0	0.73178 Hartree
91	A1	0	0.76556 Hartree
92	B2	0	0.76572 Hartree
93	A1	0	0.77952 Hartree
94	A2	0	0.78764 Hartree
95	B2	0	0.79647 Hartree
96	A1	0	0.81738 Hartree
97	B1	0	0.83726 Hartree
98	B1	0	0.86289 Hartree
99	B2	0	0.87155 Hartree
100	A1	0	0.89640 Hartree
101	A1	0	0.90271 Hartree
102	B1	0	0.92375 Hartree
103	B2	0	0.93369 Hartree
104	A1	0	0.98886 Hartree
105	A2	0	1.01088 Hartree
106	B1	0	1.01959 Hartree
107	A1	0	1.06696 Hartree
108	B1	0	1.07820 Hartree
109	B2	0	1.08902 Hartree
110	A2	0	1.09296 Hartree
111	A1	0	1.10891 Hartree
112	B2	0	1.11902 Hartree
113	A1	0	1.14723 Hartree
114	A1	0	1.16513 Hartree
115	B2	0	1.19771 Hartree
116	B1	0	1.21330 Hartree
117	B2	0	1.22742 Hartree
118	B1	0	1.25106 Hartree
119	A2	0	1.26085 Hartree
120	B2	0	1.27678 Hartree
121	B2	0	1.32304 Hartree
122	A1	0	1.32650 Hartree
123	B2	0	1.33860 Hartree
124	A1	0	1.35909 Hartree
125	A2	0	1.37981 Hartree
126	B2	0	1.42863 Hartree
127	A1	0	1.43585 Hartree
128	B1	0	1.43855 Hartree
129	A1	0	1.46290 Hartree
130	A2	0	1.47488 Hartree
131	B2	0	1.49572 Hartree
132	B1	0	1.53418 Hartree
133	B2	0	1.53635 Hartree
134	A1	0	1.54046 Hartree
135	A1	0	1.59861 Hartree
136	B2	0	1.63408 Hartree
137	A1	0	1.64552 Hartree
138	A2	0	1.68095 Hartree
139	B1	0	1.70748 Hartree
140	A1	0	1.73318 Hartree
141	A1	0	1.75664 Hartree
142	B2	0	1.78682 Hartree
143	A2	0	1.78808 Hartree
144	B1	0	1.81079 Hartree
145	A1	0	1.82948 Hartree
146	B2	0	1.85371 Hartree
147	B2	0	1.89240 Hartree
148	A1	0	1.92081 Hartree
149	A1	0	1.92304 Hartree
150	B1	0	1.96425 Hartree
151	B2	0	2.00725 Hartree
152	B1	0	2.01364 Hartree
153	A1	0	2.02220 Hartree
154	A2	0	2.04003 Hartree
155	B2	0	2.08601 Hartree
156	B1	0	2.10803 Hartree
157	A1	0	2.11429 Hartree
158	A1	0	2.14813 Hartree
159	A2	0	2.16321 Hartree
160	B1	0	2.22863 Hartree
161	B2	0	2.23761 Hartree
162	A1	0	2.28546 Hartree
163	A2	0	2.29342 Hartree
164	B1	0	2.31298 Hartree
165	B2	0	2.31372 Hartree
166	A2	0	2.36945 Hartree
167	A1	0	2.37844 Hartree
168	A1	0	2.39485 Hartree
169	B2	0	2.41633 Hartree
170	A1	0	2.42828 Hartree
171	B2	0	2.46794 Hartree
172	A1	0	2.47923 Hartree
173	B1	0	2.53312 Hartree
174	B2	0	2.54470 Hartree
175	B1	0	2.57558 Hartree
176	A1	0	2.59258 Hartree
177	B1	0	2.63969 Hartree
178	B2	0	2.65151 Hartree
179	A1	0	2.66149 Hartree
180	A2	0	2.68021 Hartree
181	B1	0	2.69866 Hartree
182	B2	0	2.72086 Hartree
183	A1	0	2.72206 Hartree
184	A2	0	2.73438 Hartree
185	B1	0	2.77240 Hartree
186	B2	0	2.79796 Hartree
187	A2	0	2.79973 Hartree
188	A1	0	2.80902 Hartree
189	A1	0	2.84380 Hartree
190	B1	0	2.88468 Hartree
191	B2	0	2.89361 Hartree
192	A2	0	2.90315 Hartree
193	B1	0	2.93137 Hartree
194	A1	0	2.94546 Hartree
195	B2	0	2.96458 Hartree
196	A1	0	2.99298 Hartree
197	B1	0	3.01432 Hartree
198	B2	0	3.02305 Hartree
199	A1	0	3.03798 Hartree
200	B2	0	3.04416 Hartree
201	A2	0	3.05557 Hartree
202	A1	0	3.05833 Hartree
203	A1	0	3.07019 Hartree
204	A1	0	3.09441 Hartree
205	A2	0	3.09715 Hartree
206	B2	0	3.10277 Hartree
207	A1	0	3.11308 Hartree
208	B1	0	3.12818 Hartree
209	A2	0	3.14622 Hartree
210	B2	0	3.17759 Hartree
211	A1	0	3.22669 Hartree
212	B1	0	3.24673 Hartree
213	B2	0	3.25676 Hartree
214	A2	0	3.29240 Hartree
215	B1	0	3.31584 Hartree
216	B2	0	3.32281 Hartree
217	B2	0	3.35225 Hartree
218	B1	0	3.36786 Hartree
219	A1	0	3.39054 Hartree
220	B1	0	3.39597 Hartree
221	A1	0	3.40573 Hartree
222	A2	0	3.41292 Hartree
223	B2	0	3.43469 Hartree
224	A2	0	3.52250 Hartree
225	A1	0	3.53498 Hartree
226	A1	0	3.60361 Hartree
227	A2	0	3.64407 Hartree
228	B2	0	3.65805 Hartree
229	B1	0	3.65846 Hartree
230	A1	0	3.66022 Hartree
231	B1	0	3.73402 Hartree
232	A1	0	3.73964 Hartree
233	B2	0	3.74830 Hartree
234	A1	0	3.76080 Hartree
235	A2	0	3.76479 Hartree
236	B2	0	3.77316 Hartree
237	B1	0	3.79184 Hartree
238	A2	0	3.83170 Hartree
239	B2	0	3.84303 Hartree
240	A1	0	3.86654 Hartree
241	B2	0	3.91007 Hartree
242	A1	0	3.94091 Hartree
243	B1	0	3.94848 Hartree
244	A2	0	4.02798 Hartree
245	B2	0	4.05288 Hartree
246	B2	0	4.06651 Hartree
247	A1	0	4.06736 Hartree
248	B1	0	4.08721 Hartree
249	A1	0	4.10095 Hartree
250	B2	0	4.13298 Hartree
251	A2	0	4.17683 Hartree
252	A1	0	4.21092 Hartree
253	A2	0	4.23536 Hartree
254	A1	0	4.27484 Hartree
255	B1	0	4.28460 Hartree
256	A1	0	4.29733 Hartree
257	B2	0	4.29845 Hartree
258	B2	0	4.30292 Hartree
259	B1	0	4.31930 Hartree
260	A1	0	4.32744 Hartree
261	A1	0	4.38136 Hartree
262	B2	0	4.48093 Hartree
263	A1	0	4.53972 Hartree
264	B2	0	4.58791 Hartree
265	B2	0	4.65910 Hartree
266	B1	0	4.66051 Hartree
267	A2	0	4.66092 Hartree
268	B1	0	4.70023 Hartree
269	A2	0	4.71837 Hartree
270	A1	0	4.78832 Hartree
271	A1	0	4.86265 Hartree
272	B1	0	4.86795 Hartree
273	B2	0	4.94597 Hartree
274	A1	0	4.98335 Hartree
275	A2	0	4.98374 Hartree
276	A1	0	4.99705 Hartree
277	B2	0	5.00444 Hartree
278	B2	0	5.08044 Hartree
279	B2	0	5.20062 Hartree
280	B1	0	5.21820 Hartree
281	B2	0	5.30549 Hartree
282	A1	0	5.49931 Hartree
283	A1	0	5.52819 Hartree
284	A1	0	5.73367 Hartree
285	B2	0	5.73380 Hartree
286	B2	0	5.77583 Hartree
287	B2	0	5.85189 Hartree
288	A1	0	6.06366 Hartree
289	A1	0	6.25496 Hartree
290	B2	0	6.48546 Hartree
291	B1	0	6.90673 Hartree
292	B2	0	6.93255 Hartree
293	A2	0	7.01927 Hartree
294	A1	0	7.10186 Hartree
295	B1	0	7.27712 Hartree
296	A1	0	7.38341 Hartree
297	B2	0	7.68472 Hartree
298	A1	0	8.16983 Hartree
299	A2	0	8.35797 Hartree
300	A1	0	8.44072 Hartree
301	B1	0	8.78112 Hartree
302	B2	0	8.98805 Hartree
303	A1	0	9.13321 Hartree
304	A1	0	11.64988 Hartree
305	A1	0	11.88686 Hartree
306	B2	0	12.49310 Hartree
307	A1	0	12.60296 Hartree
308	B2	0	13.14800 Hartree
309	A1	0	15.35991 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.41395
2	C	-0.26420
3	C	-0.21352
4	C	-0.10043
5	C	-0.21352
6	C	-0.26420
7	H	0.23059
8	H	0.22774
9	Br	0.05920
10	H	0.22774
11	H	0.23059
12	F	-0.33396

Natural Atomic Orbitals

Display Range		- / 309
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998605733	-10.511137307 Hartree
2	C1 Val(2S)	0.860047016	-0.176164480 Hartree
3	C1 Ryd(4S)	0.001995989	2.132879945 Hartree
4	C1 Ryd(3S)	0.000137014	2.066396595 Hartree
5	C1 Val(2p)	0.979879930	-0.146451248 Hartree
6	C1 Ryd(3p)	0.001416571	0.745663257 Hartree
7	C1 Ryd(4p)	0.000335507	1.899468045 Hartree
8	C1 Val(2p)	1.065141295	-0.094566668 Hartree
9	C1 Ryd(3p)	0.003066664	1.529692349 Hartree
10	C1 Ryd(4p)	0.000138599	2.148061289 Hartree
11	C1 Val(2p)	0.660168347	-0.056061453 Hartree
12	C1 Ryd(3p)	0.007843321	1.142651710 Hartree
13	C1 Ryd(4p)	0.000427328	3.100061096 Hartree
14	C1 Ryd(4d)	0.000402242	2.892172548 Hartree
15	C1 Ryd(3d)	0.000000424	2.365909812 Hartree
16	C1 Ryd(4d)	0.001614038	2.759845707 Hartree
17	C1 Ryd(3d)	0.000325084	2.271857825 Hartree
18	C1 Ryd(4d)	0.000943759	4.583512235 Hartree
19	C1 Ryd(3d)	0.000164624	3.721731895 Hartree
20	C1 Ryd(4d)	0.000135223	5.461749974 Hartree
21	C1 Ryd(3d)	0.000423480	4.583233156 Hartree
22	C1 Ryd(3d)	0.001117294	3.621048773 Hartree
23	C1 Ryd(4d)	0.000322731	3.789126370 Hartree
24	C1 Ryd(4f)	0.000103011	4.194044747 Hartree
25	C1 Ryd(4f)	0.000382133	3.357125248 Hartree
26	C1 Ryd(4f)	0.000411149	4.394706658 Hartree
27	C1 Ryd(4f)	0.000165612	3.662074296 Hartree
28	C1 Ryd(4f)	0.000019219	3.343676752 Hartree
29	C1 Ryd(4f)	0.000138871	3.395580456 Hartree
30	C1 Ryd(4f)	0.000180555	3.650221624 Hartree
31	C2 Cor(1S)	1.999129281	-10.415972879 Hartree
32	C2 Val(2S)	0.984846387	-0.241224547 Hartree
33	C2 Ryd(3S)	0.001102095	1.779998907 Hartree
34	C2 Ryd(4S)	0.000124457	2.978435008 Hartree
35	C2 Val(2p)	1.030071631	-0.142946564 Hartree
36	C2 Ryd(3p)	0.001206494	0.719467054 Hartree
37	C2 Ryd(4p)	0.000130027	1.986951847 Hartree
38	C2 Val(2p)	1.141707180	-0.104057576 Hartree
39	C2 Ryd(3p)	0.003016324	1.472426007 Hartree
40	C2 Ryd(4p)	0.000130502	2.841503329 Hartree
41	C2 Val(2p)	1.090512772	-0.097431248 Hartree
42	C2 Ryd(3p)	0.004057287	1.398471338 Hartree
43	C2 Ryd(4p)	0.000237064	3.006188122 Hartree
44	C2 Ryd(3d)	0.000953067	1.108570334 Hartree
45	C2 Ryd(4d)	0.000104797	3.093703743 Hartree
46	C2 Ryd(3d)	0.000175455	1.187690192 Hartree
47	C2 Ryd(4d)	0.000188715	3.087978202 Hartree
48	C2 Ryd(3d)	0.001736357	2.071665516 Hartree
49	C2 Ryd(4d)	0.000782201	3.746769089 Hartree
50	C2 Ryd(3d)	0.001082171	1.942721230 Hartree
51	C2 Ryd(4d)	0.000147499	3.593590454 Hartree
52	C2 Ryd(3d)	0.001315657	2.701579996 Hartree
53	C2 Ryd(4d)	0.000268640	3.759979397 Hartree
54	C2 Ryd(4f)	0.000161692	4.597233606 Hartree
55	C2 Ryd(4f)	0.000088994	3.457529183 Hartree
56	C2 Ryd(4f)	0.000129079	4.484896021 Hartree
57	C2 Ryd(4f)	0.000239182	4.016808035 Hartree
58	C2 Ryd(4f)	0.000023523	3.423914111 Hartree
59	C2 Ryd(4f)	0.000262932	3.278651081 Hartree
60	C2 Ryd(4f)	0.000263777	3.606566956 Hartree
61	C3 Cor(1S)	1.999121891	-10.417450272 Hartree
62	C3 Val(2S)	0.970779380	-0.236980890 Hartree
63	C3 Ryd(3S)	0.001453656	1.931240819 Hartree
64	C3 Ryd(4S)	0.000153095	2.820924479 Hartree
65	C3 Val(2p)	0.984139474	-0.136612230 Hartree
66	C3 Ryd(3p)	0.001368661	0.590194824 Hartree
67	C3 Ryd(4p)	0.000059300	2.166392936 Hartree
68	C3 Val(2p)	1.162787308	-0.111921292 Hartree
69	C3 Ryd(3p)	0.004134652	1.234222147 Hartree
70	C3 Ryd(4p)	0.000091295	3.103512923 Hartree
71	C3 Val(2p)	1.077325366	-0.095239828 Hartree
72	C3 Ryd(3p)	0.005308491	1.332928455 Hartree
73	C3 Ryd(4p)	0.000229319	3.394782027 Hartree
74	C3 Ryd(3d)	0.000394788	1.324669474 Hartree
75	C3 Ryd(4d)	0.000130577	2.969118130 Hartree
76	C3 Ryd(3d)	0.000184627	1.369688310 Hartree
77	C3 Ryd(4d)	0.000194015	2.961939457 Hartree
78	C3 Ryd(3d)	0.001296351	2.230221669 Hartree
79	C3 Ryd(4d)	0.000992230	3.647008700 Hartree
80	C3 Ryd(3d)	0.000681364	2.170925424 Hartree
81	C3 Ryd(4d)	0.000092629	3.446051633 Hartree
82	C3 Ryd(3d)	0.001324897	2.994072390 Hartree
83	C3 Ryd(4d)	0.000268964	3.605077866 Hartree
84	C3 Ryd(4f)	0.000201953	4.643756816 Hartree
85	C3 Ryd(4f)	0.000085651	3.449545047 Hartree
86	C3 Ryd(4f)	0.000085678	4.405190579 Hartree
87	C3 Ryd(4f)	0.000191455	4.058495856 Hartree
88	C3 Ryd(4f)	0.000014150	3.445141074 Hartree
89	C3 Ryd(4f)	0.000157043	3.347659703 Hartree
90	C3 Ryd(4f)	0.000271284	3.555329720 Hartree
91	C4 Cor(1S)	1.998715857	-10.477134099 Hartree
92	C4 Val(2S)	0.960237741	-0.274594978 Hartree
93	C4 Ryd(3S)	0.001062395	1.705409713 Hartree
94	C4 Ryd(4S)	0.000103012	3.419490870 Hartree
95	C4 Val(2p)	1.091822964	-0.166994590 Hartree
96	C4 Ryd(3p)	0.001530673	0.678383010 Hartree
97	C4 Ryd(4p)	0.000118820	2.144333732 Hartree
98	C4 Val(2p)	1.064349293	-0.104044013 Hartree
99	C4 Ryd(3p)	0.005091219	1.360589450 Hartree
100	C4 Ryd(4p)	0.000189987	4.002860516 Hartree
101	C4 Val(2p)	0.958871985	-0.184294438 Hartree
102	C4 Ryd(3p)	0.006771691	1.289515882 Hartree
103	C4 Ryd(4p)	0.000322529	3.055975045 Hartree
104	C4 Ryd(3d)	0.000048580	1.106399330 Hartree
105	C4 Ryd(4d)	0.000266479	3.253026004 Hartree
106	C4 Ryd(3d)	0.001970507	0.965669944 Hartree
107	C4 Ryd(4d)	0.000212290	3.131760126 Hartree
108	C4 Ryd(3d)	0.002032949	2.289224720 Hartree
109	C4 Ryd(4d)	0.000692448	3.830668779 Hartree
110	C4 Ryd(3d)	0.000661515	2.763031490 Hartree
111	C4 Ryd(4d)	0.000354553	4.025046469 Hartree
112	C4 Ryd(3d)	0.003205303	1.348970799 Hartree
113	C4 Ryd(4d)	0.000385750	3.527094533 Hartree
114	C4 Ryd(4f)	0.000284897	3.649154995 Hartree
115	C4 Ryd(4f)	0.000218651	3.064986528 Hartree
116	C4 Ryd(4f)	0.000171100	4.088295911 Hartree
117	C4 Ryd(4f)	0.000204215	4.085350947 Hartree
118	C4 Ryd(4f)	0.000009710	3.420847860 Hartree
119	C4 Ryd(4f)	0.000177484	3.394216849 Hartree
120	C4 Ryd(4f)	0.000344243	3.614941798 Hartree
121	C5 Cor(1S)	1.999121891	-10.417450272 Hartree
122	C5 Val(2S)	0.970779380	-0.236980890 Hartree
123	C5 Ryd(3S)	0.001453656	1.931240819 Hartree
124	C5 Ryd(4S)	0.000153095	2.820924479 Hartree
125	C5 Val(2p)	0.984139474	-0.136612230 Hartree
126	C5 Ryd(3p)	0.001368661	0.590194824 Hartree
127	C5 Ryd(4p)	0.000059300	2.166392936 Hartree
128	C5 Val(2p)	1.162787308	-0.111921292 Hartree
129	C5 Ryd(3p)	0.004134652	1.234222147 Hartree
130	C5 Ryd(4p)	0.000091295	3.103512923 Hartree
131	C5 Val(2p)	1.077325366	-0.095239828 Hartree
132	C5 Ryd(3p)	0.005308491	1.332928455 Hartree
133	C5 Ryd(4p)	0.000229319	3.394782027 Hartree
134	C5 Ryd(3d)	0.000394788	1.324669474 Hartree
135	C5 Ryd(4d)	0.000130577	2.969118130 Hartree
136	C5 Ryd(3d)	0.000184627	1.369688310 Hartree
137	C5 Ryd(4d)	0.000194015	2.961939457 Hartree
138	C5 Ryd(3d)	0.001296351	2.230221669 Hartree
139	C5 Ryd(4d)	0.000992230	3.647008700 Hartree
140	C5 Ryd(3d)	0.000681364	2.170925424 Hartree
141	C5 Ryd(4d)	0.000092629	3.446051633 Hartree
142	C5 Ryd(3d)	0.001324897	2.994072390 Hartree
143	C5 Ryd(4d)	0.000268964	3.605077866 Hartree
144	C5 Ryd(4f)	0.000201953	4.643756816 Hartree
145	C5 Ryd(4f)	0.000085651	3.449545047 Hartree
146	C5 Ryd(4f)	0.000085678	4.405190579 Hartree
147	C5 Ryd(4f)	0.000191455	4.058495856 Hartree
148	C5 Ryd(4f)	0.000014150	3.445141074 Hartree
149	C5 Ryd(4f)	0.000157043	3.347659703 Hartree
150	C5 Ryd(4f)	0.000271284	3.555329720 Hartree
151	C6 Cor(1S)	1.999129281	-10.415972879 Hartree
152	C6 Val(2S)	0.984846387	-0.241224547 Hartree
153	C6 Ryd(3S)	0.001102095	1.779998908 Hartree
154	C6 Ryd(4S)	0.000124457	2.978435008 Hartree
155	C6 Val(2p)	1.030071631	-0.142946564 Hartree
156	C6 Ryd(3p)	0.001206494	0.719467054 Hartree
157	C6 Ryd(4p)	0.000130027	1.986951847 Hartree
158	C6 Val(2p)	1.141707180	-0.104057576 Hartree
159	C6 Ryd(3p)	0.003016324	1.472426007 Hartree
160	C6 Ryd(4p)	0.000130502	2.841503329 Hartree
161	C6 Val(2p)	1.090512772	-0.097431248 Hartree
162	C6 Ryd(3p)	0.004057287	1.398471338 Hartree
163	C6 Ryd(4p)	0.000237064	3.006188122 Hartree
164	C6 Ryd(3d)	0.000953067	1.108570334 Hartree
165	C6 Ryd(4d)	0.000104797	3.093703744 Hartree
166	C6 Ryd(3d)	0.000175455	1.187690192 Hartree
167	C6 Ryd(4d)	0.000188715	3.087978202 Hartree
168	C6 Ryd(3d)	0.001736357	2.071665516 Hartree
169	C6 Ryd(4d)	0.000782201	3.746769089 Hartree
170	C6 Ryd(3d)	0.001082171	1.942721230 Hartree
171	C6 Ryd(4d)	0.000147499	3.593590454 Hartree
172	C6 Ryd(3d)	0.001315657	2.701579996 Hartree
173	C6 Ryd(4d)	0.000268640	3.759979397 Hartree
174	C6 Ryd(4f)	0.000161692	4.597233606 Hartree
175	C6 Ryd(4f)	0.000088994	3.457529183 Hartree
176	C6 Ryd(4f)	0.000129079	4.484896021 Hartree
177	C6 Ryd(4f)	0.000239182	4.016808035 Hartree
178	C6 Ryd(4f)	0.000023523	3.423914111 Hartree
179	C6 Ryd(4f)	0.000262932	3.278651081 Hartree
180	C6 Ryd(4f)	0.000263777	3.606566956 Hartree
181	H7 Val(1S)	0.767350319	0.037346541 Hartree
182	H7 Ryd(2S)	0.000727369	0.833209171 Hartree
183	H7 Ryd(3S)	0.000173916	1.924155299 Hartree
184	H7 Ryd(3p)	0.000000877	3.613707217 Hartree
185	H7 Ryd(2p)	0.000150633	1.703710611 Hartree
186	H7 Ryd(2p)	0.000334301	3.956929302 Hartree
187	H7 Ryd(3p)	0.000097751	4.268493137 Hartree
188	H7 Ryd(3p)	0.000136630	3.880125452 Hartree
189	H7 Ryd(2p)	0.000090056	3.186813387 Hartree
190	H7 Ryd(3d)	0.000056576	3.860952957 Hartree
191	H7 Ryd(3d)	0.000018757	3.603304948 Hartree
192	H7 Ryd(3d)	0.000113936	4.149038292 Hartree
193	H7 Ryd(3d)	0.000097025	4.099363384 Hartree
194	H7 Ryd(3d)	0.000059704	3.943222185 Hartree
195	H8 Val(1S)	0.770173835	0.043718635 Hartree
196	H8 Ryd(2S)	0.000868563	1.111596051 Hartree
197	H8 Ryd(3S)	0.000160088	1.739158170 Hartree
198	H8 Ryd(3p)	0.000004034	3.441344201 Hartree
199	H8 Ryd(2p)	0.000135258	1.909198745 Hartree
200	H8 Ryd(2p)	0.000339770	3.848406337 Hartree
201	H8 Ryd(3p)	0.000064164	4.578666974 Hartree
202	H8 Ryd(3p)	0.000130929	3.774027834 Hartree
203	H8 Ryd(2p)	0.000064989	3.248564484 Hartree
204	H8 Ryd(3d)	0.000046383	3.880551105 Hartree
205	H8 Ryd(3d)	0.000021997	3.610667744 Hartree
206	H8 Ryd(3d)	0.000111849	4.149427080 Hartree
207	H8 Ryd(3d)	0.000077463	4.153827091 Hartree
208	H8 Ryd(3d)	0.000058120	3.953524400 Hartree
209	Br9 Cor(1S)	1.999999991	-483.239841194 Hartree
210	Br9 Cor(2S)	1.999998125	-62.189057537 Hartree
211	Br9 Cor(3S)	1.999713550	-11.991534992 Hartree
212	Br9 Val(4S)	1.842339079	-1.077958782 Hartree
213	Br9 Ryd(5S)	0.002553132	0.751888397 Hartree
214	Br9 Ryd(6S)	0.000035117	3.413893133 Hartree
215	Br9 Cor(2p)	1.999999984	-56.999833888 Hartree
216	Br9 Cor(3p)	1.999992923	-7.028915741 Hartree
217	Br9 Val(4p)	1.940475442	-0.355204269 Hartree
218	Br9 Ryd(5p)	0.002112977	0.403789334 Hartree
219	Br9 Ryd(6p)	0.000002379	1.738525122 Hartree
220	Br9 Cor(2p)	1.999999957	-56.999787080 Hartree
221	Br9 Cor(3p)	1.999986291	-7.028730907 Hartree
222	Br9 Val(4p)	1.970236664	-0.357404558 Hartree
223	Br9 Ryd(5p)	0.001504323	0.477321721 Hartree
224	Br9 Ryd(6p)	0.000007837	1.831309673 Hartree
225	Br9 Cor(2p)	1.999999867	-57.001932978 Hartree
226	Br9 Cor(3p)	1.999856410	-7.034927458 Hartree
227	Br9 Val(4p)	1.173280192	-0.266448403 Hartree
228	Br9 Ryd(5p)	0.003278864	0.451720147 Hartree
229	Br9 Ryd(6p)	0.000021695	2.075163984 Hartree
230	Br9 Cor(3d)	1.999998717	-2.879169909 Hartree
231	Br9 Ryd(4d)	0.000057812	0.799455179 Hartree
232	Br9 Ryd(5d)	0.000027066	1.470410190 Hartree
233	Br9 Cor(3d)	1.999941474	-2.887336826 Hartree
234	Br9 Ryd(4d)	0.002088395	1.044847490 Hartree
235	Br9 Ryd(5d)	0.000027172	1.745186427 Hartree
236	Br9 Cor(3d)	1.999937780	-2.887136071 Hartree
237	Br9 Ryd(4d)	0.000846368	1.497120183 Hartree
238	Br9 Ryd(5d)	0.000050986	1.912522849 Hartree
239	Br9 Cor(3d)	1.999998294	-2.879168213 Hartree
240	Br9 Ryd(4d)	0.000101596	0.828603231 Hartree
241	Br9 Ryd(5d)	0.000057018	1.565259064 Hartree
242	Br9 Cor(3d)	1.999675538	-2.889985394 Hartree
243	Br9 Ryd(5d)	0.001992037	2.297557034 Hartree
244	Br9 Ryd(4d)	0.000104389	1.956481745 Hartree
245	Br9 Ryd(4f)	0.000114092	1.931598170 Hartree
246	Br9 Ryd(4f)	0.000159878	1.837768508 Hartree
247	Br9 Ryd(4f)	0.000155227	2.102623277 Hartree
248	Br9 Ryd(4f)	0.000045800	1.687332272 Hartree
249	Br9 Ryd(4f)	0.000015369	1.623604944 Hartree
250	Br9 Ryd(4f)	0.000001320	1.532115023 Hartree
251	Br9 Ryd(4f)	0.000006344	1.546023606 Hartree
252	H10 Val(1S)	0.770173835	0.043718635 Hartree
253	H10 Ryd(2S)	0.000868563	1.111596052 Hartree
254	H10 Ryd(3S)	0.000160088	1.739158170 Hartree
255	H10 Ryd(3p)	0.000004034	3.441344199 Hartree
256	H10 Ryd(2p)	0.000135258	1.909198747 Hartree
257	H10 Ryd(2p)	0.000339770	3.848406336 Hartree
258	H10 Ryd(3p)	0.000064164	4.578666975 Hartree
259	H10 Ryd(3p)	0.000130929	3.774027833 Hartree
260	H10 Ryd(2p)	0.000064989	3.248564485 Hartree
261	H10 Ryd(3d)	0.000046383	3.880551105 Hartree
262	H10 Ryd(3d)	0.000021997	3.610667744 Hartree
263	H10 Ryd(3d)	0.000111849	4.149427080 Hartree
264	H10 Ryd(3d)	0.000077463	4.153827091 Hartree
265	H10 Ryd(3d)	0.000058120	3.953524400 Hartree
266	H11 Val(1S)	0.767350319	0.037346541 Hartree
267	H11 Ryd(2S)	0.000727369	0.833209171 Hartree
268	H11 Ryd(3S)	0.000173916	1.924155299 Hartree
269	H11 Ryd(3p)	0.000000877	3.613707216 Hartree
270	H11 Ryd(2p)	0.000150633	1.703710611 Hartree
271	H11 Ryd(2p)	0.000334301	3.956929301 Hartree
272	H11 Ryd(3p)	0.000097751	4.268493138 Hartree
273	H11 Ryd(3p)	0.000136630	3.880125451 Hartree
274	H11 Ryd(2p)	0.000090056	3.186813387 Hartree
275	H11 Ryd(3d)	0.000056576	3.860952957 Hartree
276	H11 Ryd(3d)	0.000018757	3.603304948 Hartree
277	H11 Ryd(3d)	0.000113936	4.149038292 Hartree
278	H11 Ryd(3d)	0.000097025	4.099363384 Hartree
279	H11 Ryd(3d)	0.000059704	3.943222185 Hartree
280	F12 Cor(1S)	1.999934761	-25.006351812 Hartree
281	F12 Val(2S)	1.824475944	-1.397876655 Hartree
282	F12 Ryd(3S)	0.000214887	2.323117536 Hartree
283	F12 Ryd(4S)	0.000011191	11.037898561 Hartree
284	F12 Val(2p)	1.930832267	-0.521484176 Hartree
285	F12 Ryd(3p)	0.001223598	0.969400704 Hartree
286	F12 Ryd(4p)	0.000002206	4.736540657 Hartree
287	F12 Val(2p)	1.970178049	-0.527153274 Hartree
288	F12 Ryd(3p)	0.000765304	1.150619212 Hartree
289	F12 Ryd(4p)	0.000004564	4.893178570 Hartree
290	F12 Val(2p)	1.601388101	-0.486896302 Hartree
291	F12 Ryd(3p)	0.000473006	0.975121116 Hartree
292	F12 Ryd(4p)	0.000090339	5.664014794 Hartree
293	F12 Ryd(3d)	0.000021069	2.250706882 Hartree
294	F12 Ryd(4d)	0.000003365	8.162595307 Hartree
295	F12 Ryd(3d)	0.001289531	2.629375064 Hartree
296	F12 Ryd(4d)	0.000030023	8.528446457 Hartree
297	F12 Ryd(3d)	0.000909477	2.938086584 Hartree
298	F12 Ryd(4d)	0.000012542	8.700502587 Hartree
299	F12 Ryd(3d)	0.000024667	2.291447160 Hartree
300	F12 Ryd(4d)	0.000002386	8.204649733 Hartree
301	F12 Ryd(3d)	0.001834412	3.196110377 Hartree
302	F12 Ryd(4d)	0.000018509	8.802043792 Hartree
303	F12 Ryd(4f)	0.000101656	7.188623626 Hartree
304	F12 Ryd(4f)	0.000068713	7.123324874 Hartree
305	F12 Ryd(4f)	0.000047399	7.225313524 Hartree
306	F12 Ryd(4f)	0.000001248	6.965503082 Hartree
307	F12 Ryd(4f)	0.000001217	6.945529249 Hartree
308	F12 Ryd(4f)	0.000000054	6.899436977 Hartree
309	F12 Ryd(4f)	0.000000292	6.903417187 Hartree

Natural Hybrid Orbitals

Display Range		- / 309
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(38.25%)p1.61(61.69%)d0.00(0.05%)	1.002377008	-0.113196026 Hartree
2	BD(1)C2(C1)	1.009762194	-0.115914707 Hartree
3	BD(1)C1(C6) 1s(38.25%)p1.61(61.69%)d0.00(0.05%)	1.002377008	-0.113196026 Hartree
4	BD(1)C6(C1)	1.009762194	-0.115914707 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.02%)	0.980978013	-0.148740506 Hartree
6	BD(2)C6(C1)	1.031218177	-0.144117979 Hartree
7	BD(1)C1(F12) 1s(23.41%)p3.26(76.42%)d0.01(0.16%)	0.584767627	-0.080401945 Hartree
8	BD(1)F12(C1)	1.439347536	-0.705571775 Hartree
9	BD(1)C2(C3) 2s(36.57%)p1.73(63.35%)d0.00(0.07%)	0.994581753	-0.111775968 Hartree
10	BD(1)C3(C2)	0.989844144	-0.111282903 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.92%)d0.00(0.06%)	1.031182199	-0.143623922 Hartree
12	BD(2)C3(C2)	0.984689251	-0.137209797 Hartree
13	BD(1)C2(H11) 2s(29.02%)p2.44(70.89%)d0.00(0.06%)	1.218510392	-0.185187286 Hartree
14	BD(1)H11(C2)	0.767917835	0.038483660 Hartree
15	BD(1)C3(C4) 3s(36.35%)p1.75(63.56%)d0.00(0.08%)	1.008289682	-0.127246831 Hartree
16	BD(1)C4(C3)	1.002359210	-0.128056456 Hartree
17	BD(1)C3(H10) 3s(28.23%)p2.54(71.70%)d0.00(0.05%)	1.218729573	-0.178456406 Hartree
18	BD(1)H10(C3)	0.770726824	0.045343995 Hartree
19	BD(1)C4(C5) 4s(38.88%)p1.57(61.03%)d0.00(0.07%)	1.002359210	-0.128056456 Hartree
20	BD(1)C5(C4)	1.008289682	-0.127246831 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.02%)	1.092464837	-0.166512379 Hartree
22	BD(2)C5(C4)	0.984462796	-0.134542649 Hartree
23	BD(1)C4(Br9) 4s(22.08%)p3.52(77.64%)d0.01(0.26%)	0.984260508	-0.292512078 Hartree
24	BD(1)Br9(C4)	1.031098273	-0.306217004 Hartree
25	BD(1)C5(C6) 5s(35.38%)p1.82(64.50%)d0.00(0.10%)	0.989844144	-0.111282903 Hartree
26	BD(1)C6(C5)	0.994581753	-0.111775968 Hartree
27	BD(1)C5(H8) 5s(28.23%)p2.54(71.70%)d0.00(0.05%)	1.218729573	-0.178456406 Hartree
28	BD(1)H8(C5)	0.770726824	0.045343995 Hartree
29	BD(1)C6(H7) 6s(29.02%)p2.44(70.89%)d0.00(0.06%)	1.218510392	-0.185187286 Hartree
30	BD(1)H7(C6)	0.767917835	0.038483660 Hartree
31	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998614369	-10.511352735 Hartree
32	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999130679	-10.416491149 Hartree
33	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999124128	-10.417957555 Hartree
34	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998725418	-10.477281943 Hartree
35	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999124128	-10.417957555 Hartree
36	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999130679	-10.416491149 Hartree
37	CR(1)Br9 s(100.00%)	1.999999991	-483.239842151 Hartree
38	CR(2)Br9 s(100.00%)	1.999998123	-62.189065050 Hartree
39	CR(3)Br9 s(100.00%)p0.00(0.00%)	1.999711634	-11.992555299 Hartree
40	CR(4)Br9 s(0.00%)p1.00(100.00%)	1.999999984	-56.999833680 Hartree
41	CR(5)Br9 s(0.00%)p1.00(100.00%)	1.999992922	-7.028910743 Hartree
42	CR(6)Br9 s(0.00%)p1.00(100.00%)	1.999999957	-56.999786868 Hartree
43	CR(7)Br9 s(0.00%)p1.00(100.00%)	1.999986203	-7.028774210 Hartree
44	CR(8)Br9 s(0.00%)p1.00(100.00%)	1.999999867	-57.001932905 Hartree
45	CR(9)Br9 s(0.00%)p1.00(100.00%)	1.999856000	-7.034824194 Hartree
46	CR(10)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998717	-2.879169909 Hartree
47	CR(11)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999939857	-2.887335900 Hartree
48	CR(12)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999936959	-2.887135450 Hartree
49	CR(13)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998302	-2.879168218 Hartree
50	CR(14)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999676997	-2.889985955 Hartree
51	CR(1)F12 s(100.00%)p0.00(0.00%)	1.999934464	-25.006997909 Hartree
52	LP(1)Br9 s(84.38%)p0.18(15.61%)d0.00(0.01%)	1.991713031	-1.021135989 Hartree
53	LP(2)Br9 s(0.00%)p1.00(99.98%)d0.00(0.01%)	1.971076795	-0.357566444 Hartree
54	LP(3)Br9 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.941323367	-0.355435312 Hartree
55	LP(1)F12 s(70.08%)p0.43(29.91%)d0.00(0.01%)	1.989051831	-1.176595777 Hartree
56	LP(2)F12 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.971034983	-0.527608067 Hartree
57	LP(3)F12 s(0.00%)p1.00(99.93%)d0.00(0.06%)	1.932294319	-0.522175882 Hartree
58	RY*(1)C1 s(4.42%)p21.50(95.02%)d0.12(0.55%)	0.006740091	1.180388121 Hartree
59	RY*(2)C1 s(0.00%)p1.00(88.85%)d0.09(7.84%)	0.003321379	1.710802748 Hartree
60	RY*(3)C1 s(0.00%)p1.00(1.21%)d70.87(85.95%)	0.002291199	2.287592969 Hartree
61	RY*(4)C1 s(69.38%)p0.07(4.90%)d0.37(25.45%)	0.001912615	2.761458542 Hartree
62	RY*(5)C1 s(0.00%)p1.00(11.64%)d4.80(55.83%)	0.000791159	4.415444162 Hartree
63	RY*(6)C1 s(0.00%)p1.00(94.36%)d0.02(2.17%)	0.000744513	0.725100379 Hartree
64	RY*(7)C1 s(0.00%)p1.00(1.45%)d64.96(94.04%)	0.000497753	2.697723708 Hartree
65	RY*(8)C1 s(19.50%)p0.46(8.91%)d3.27(63.76%)	0.000217773	3.016445577 Hartree
66	RY*(9)C1 s(18.92%)p0.26(5.00%)d3.73(70.57%)	0.000203187	3.558684042 Hartree
67	RY*(10)C1 s(0.00%)p1.00(3.22%)d17.92(57.69%)	0.000085427	4.148397579 Hartree
68	RY*(11)C1 s(0.00%)p1.00(8.34%)d7.98(66.53%)	0.000054846	3.652971244 Hartree
69	RY*(12)C1 s(25.62%)p0.27(7.02%)d2.55(65.44%)	0.000031349	4.560651280 Hartree
70	RY*(13)C1 s(0.00%)p1.00(85.51%)d0.03(2.80%)	0.000021726	2.296807855 Hartree
71	RY*(14)C1 s(0.00%)p1.00(98.44%)d0.02(1.48%)	0.000002489	2.086860101 Hartree
72	RY*(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	2.405877746 Hartree
73	RY*(16)C1 s(0.05%)p16.49(0.79%)d99.99(99.16%)	0.000004156	3.775583533 Hartree
74	RY*(17)C1 s(43.67%)p0.89(38.82%)d0.40(17.51%)	0.000005336	2.749659534 Hartree
75	RY*(18)C1 s(0.00%)p1.00(0.85%)d99.99(99.12%)	0.000000038	2.837335973 Hartree
76	RY*(19)C1 s(3.90%)p0.11(0.41%)d2.10(8.18%)	0.000001572	4.333444817 Hartree
77	RY*(20)C1 s(0.00%)p1.00(2.61%)d4.29(11.18%)	0.000000002	3.116286793 Hartree
78	RY*(21)C1 s(13.94%)p2.81(39.12%)d3.37(46.94%)	0.000004893	4.144283795 Hartree
79	RY*(22)C1 s(0.70%)p0.25(0.18%)d3.18(2.23%)	0.000002256	3.660072597 Hartree
80	RY*(23)C1 s(0.00%)p0.00(0.00%)d1.00(4.56%)	0.000000000	3.465710036 Hartree
81	RY*(24)C1 s(0.00%)p1.00(1.13%)d1.31(1.48%)	0.000000011	3.411101204 Hartree
82	RY*(25)C1 s(0.00%)p1.00(2.50%)d3.71(9.28%)	0.000004969	3.796314111 Hartree
83	RY*(1)C2 s(0.18%)p99.99(77.89%)d99.99(21.25%)	0.004560754	1.816245095 Hartree
84	RY*(2)C2 s(12.00%)p7.13(85.55%)d0.12(1.39%)	0.002068853	1.856017962 Hartree
85	RY*(3)C2 s(0.00%)p1.00(78.40%)d0.26(20.16%)	0.001195665	0.620341459 Hartree
86	RY*(4)C2 s(39.74%)p0.33(13.04%)d1.12(44.53%)	0.001085321	2.286264625 Hartree
87	RY*(5)C2 s(3.48%)p3.91(13.59%)d22.77(79.18%)	0.000714891	3.240320688 Hartree
88	RY*(6)C2 s(0.00%)p1.00(11.38%)d7.44(84.73%)	0.000561287	1.354983376 Hartree
89	RY*(7)C2 s(29.87%)p0.58(17.20%)d1.64(48.94%)	0.000325562	1.735990580 Hartree
90	RY*(8)C2 s(0.00%)p1.00(7.07%)d10.84(76.63%)	0.000255684	3.016368120 Hartree
91	RY*(9)C2 s(36.16%)p0.43(15.60%)d0.84(30.23%)	0.000083644	2.639240047 Hartree
92	RY*(10)C2 s(1.07%)p58.26(62.32%)d22.44(24.00%)	0.000086442	2.126428260 Hartree
93	RY*(11)C2 s(17.45%)p1.18(20.56%)d3.25(56.76%)	0.000050438	2.906964889 Hartree
94	RY*(12)C2 s(0.00%)p1.00(0.01%)d99.99(94.61%)	0.000001249	2.482748311 Hartree
95	RY*(13)C2 s(17.40%)p1.92(33.43%)d1.70(29.52%)	0.000006163	2.973193369 Hartree
96	RY*(14)C2 s(9.31%)p3.90(36.30%)d4.63(43.15%)	0.000006953	2.609240192 Hartree
97	RY*(15)C2 s(0.00%)p1.00(97.39%)d0.03(2.46%)	0.000000002	2.099919157 Hartree
98	RY*(16)C2 s(1.03%)p1.16(1.20%)d93.54(96.44%)	0.000007062	3.758899170 Hartree
99	RY*(17)C2 s(0.00%)p1.00(3.26%)d27.28(88.88%)	0.000008323	1.847213826 Hartree
100	RY*(18)C2 s(11.59%)p0.28(3.22%)d7.19(83.33%)	0.000002875	4.183926406 Hartree
101	RY*(19)C2 s(17.71%)p0.18(3.24%)d0.22(3.91%)	0.000002128	4.645650405 Hartree
102	RY*(20)C2 s(0.00%)p1.00(0.11%)d21.14(2.30%)	0.000000166	3.442001595 Hartree
103	RY*(21)C2 s(1.04%)p10.23(10.60%)d19.53(20.24%)	0.000001886	3.855984819 Hartree
104	RY*(22)C2 s(0.81%)p3.58(2.91%)d14.36(11.66%)	0.000001258	3.958959492 Hartree
105	RY*(23)C2 s(0.00%)p1.00(1.81%)d1.47(2.65%)	0.000000417	3.388505864 Hartree
106	RY*(24)C2 s(0.00%)p1.00(0.65%)d42.57(27.52%)	0.000000643	3.093051398 Hartree
107	RY*(25)C2 s(1.25%)p2.90(3.62%)d4.16(5.19%)	0.000000355	3.376189874 Hartree
108	RY*(1)C3 s(0.81%)p99.99(83.57%)d19.11(15.39%)	0.006027471	1.573157889 Hartree
109	RY*(2)C3 s(0.27%)p99.99(93.28%)d23.35(6.21%)	0.002173105	1.627680460 Hartree
110	RY*(3)C3 s(0.00%)p1.00(87.21%)d0.14(11.93%)	0.001526141	0.758569886 Hartree
111	RY*(4)C3 s(62.87%)p0.12(7.54%)d0.43(27.22%)	0.001104699	2.471921153 Hartree
112	RY*(5)C3 s(16.00%)p1.39(22.26%)d3.84(61.43%)	0.000688512	2.607476880 Hartree
113	RY*(6)C3 s(12.45%)p0.11(1.35%)d6.76(84.07%)	0.000523694	2.040937783 Hartree
114	RY*(7)C3 s(0.00%)p1.00(1.17%)d82.81(96.75%)	0.000380326	2.248210735 Hartree
115	RY*(8)C3 s(0.00%)p1.00(11.27%)d7.85(88.41%)	0.000126334	1.746690369 Hartree
116	RY*(9)C3 s(2.60%)p21.05(54.78%)d11.44(29.78%)	0.000101606	3.504320366 Hartree
117	RY*(10)C3 s(28.50%)p0.94(26.81%)d1.27(36.23%)	0.000081401	2.516321001 Hartree
118	RY*(11)C3 s(10.50%)p4.86(50.99%)d0.75(7.92%)	0.000039322	3.118776596 Hartree
119	RY*(12)C3 s(8.51%)p1.16(9.91%)d8.99(76.57%)	0.000013155	3.170850789 Hartree
120	RY*(13)C3 s(6.09%)p2.12(12.91%)d9.66(58.78%)	0.000018274	3.558819407 Hartree
121	RY*(14)C3 s(29.43%)p0.42(12.49%)d0.46(13.61%)	0.000017960	3.313086127 Hartree
122	RY*(15)C3 s(0.00%)p1.00(0.27%)d99.99(99.72%)	0.000000676	2.137021182 Hartree
123	RY*(16)C3 s(5.35%)p0.35(1.85%)d16.69(89.22%)	0.000004189	3.498643750 Hartree
124	RY*(17)C3 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000002080	2.262977600 Hartree
125	RY*(18)C3 s(1.14%)p12.83(14.59%)d71.83(81.70%)	0.000003418	3.746564866 Hartree
126	RY*(19)C3 s(9.91%)p0.06(0.64%)d0.66(6.50%)	0.000003979	4.264154739 Hartree
127	RY*(20)C3 s(0.00%)p1.00(0.30%)d6.63(1.99%)	0.000001075	3.439094932 Hartree
128	RY*(21)C3 s(0.00%)p1.00(99.10%)d0.01(0.90%)	0.000000126	2.263759645 Hartree
129	RY*(22)C3 s(1.56%)p1.70(2.65%)d2.46(3.85%)	0.000002365	3.997773893 Hartree
130	RY*(23)C3 s(0.00%)p1.00(0.64%)d0.21(0.14%)	0.000002078	3.425050248 Hartree
131	RY*(24)C3 s(0.00%)p1.00(0.07%)d2.42(0.16%)	0.000000199	3.343571926 Hartree
132	RY*(25)C3 s(4.06%)p1.14(4.63%)d0.32(1.30%)	0.000000581	3.536607214 Hartree
133	RY*(1)C4 s(3.02%)p30.02(90.54%)d2.11(6.37%)	0.007200853	1.339629207 Hartree
134	RY*(2)C4 s(0.00%)p1.00(92.77%)d0.07(6.65%)	0.005281082	1.187247186 Hartree
135	RY*(3)C4 s(0.00%)p1.00(45.31%)d1.20(54.50%)	0.003404369	0.786254269 Hartree
136	RY*(4)C4 s(0.00%)p1.00(9.20%)d9.71(89.39%)	0.001560437	3.171711407 Hartree
137	RY*(5)C4 s(40.71%)p0.03(1.14%)d1.35(55.04%)	0.000983782	2.163662241 Hartree
138	RY*(6)C4 s(43.35%)p0.19(8.18%)d0.95(41.14%)	0.000583482	2.030038758 Hartree
139	RY*(7)C4 s(0.00%)p1.00(0.02%)d99.99(96.99%)	0.000375496	3.112604945 Hartree
140	RY*(8)C4 s(0.00%)p1.00(3.74%)d14.07(52.55%)	0.000266031	3.955886939 Hartree
141	RY*(9)C4 s(4.36%)p0.03(0.13%)d21.11(92.10%)	0.000259159	2.263958495 Hartree
142	RY*(10)C4 s(0.00%)p1.00(45.32%)d0.75(34.10%)	0.000120749	1.698711734 Hartree
143	RY*(11)C4 s(0.00%)p1.00(77.65%)d0.17(13.26%)	0.000105805	2.899654926 Hartree
144	RY*(12)C4 s(22.69%)p0.24(5.51%)d2.83(64.25%)	0.000057663	3.189335620 Hartree
145	RY*(13)C4 s(15.25%)p5.09(77.65%)d0.09(1.44%)	0.000023144	2.837267522 Hartree
146	RY*(14)C4 s(61.93%)p0.17(10.25%)d0.44(27.43%)	0.000002510	3.757595941 Hartree
147	RY*(15)C4 s(0.00%)p1.00(85.99%)d0.10(8.91%)	0.000005046	2.518139730 Hartree
148	RY*(16)C4 s(5.16%)p0.24(1.23%)d18.09(93.32%)	0.000002975	4.359271337 Hartree
149	RY*(17)C4 s(0.00%)p1.00(13.87%)d6.21(86.11%)	0.000003627	2.331517896 Hartree
150	RY*(18)C4 s(0.00%)p1.00(15.98%)d2.32(37.08%)	0.000011718	4.271477200 Hartree
151	RY*(19)C4 s(1.68%)p2.99(5.02%)d5.27(8.85%)	0.000004816	3.328234708 Hartree
152	RY*(20)C4 s(0.00%)p1.00(5.98%)d1.96(11.73%)	0.000001421	2.845125407 Hartree
153	RY*(21)C4 s(0.00%)p0.00(0.00%)d1.00(99.47%)	0.000000037	1.225575440 Hartree
154	RY*(22)C4 s(2.02%)p0.27(0.54%)d4.84(9.75%)	0.000001463	3.596752754 Hartree
155	RY*(23)C4 s(0.00%)p0.00(0.00%)d1.00(3.51%)	0.000000006	3.440505044 Hartree
156	RY*(24)C4 s(0.00%)p1.00(3.58%)d1.30(4.66%)	0.000000570	3.200706706 Hartree
157	RY*(25)C4 s(0.00%)p1.00(0.79%)d1.26(0.99%)	0.000003417	3.689737080 Hartree
158	RY*(1)C5 s(0.81%)p99.99(83.57%)d19.11(15.39%)	0.006027471	1.573157889 Hartree
159	RY*(2)C5 s(0.27%)p99.99(93.28%)d23.35(6.21%)	0.002173105	1.627680460 Hartree
160	RY*(3)C5 s(0.00%)p1.00(86.75%)d0.14(12.42%)	0.001785089	0.789787912 Hartree
161	RY*(4)C5 s(62.87%)p0.12(7.54%)d0.43(27.22%)	0.001104699	2.471921154 Hartree
162	RY*(5)C5 s(16.00%)p1.39(22.26%)d3.84(61.43%)	0.000688512	2.607476881 Hartree
163	RY*(6)C5 s(12.45%)p0.11(1.35%)d6.76(84.07%)	0.000523694	2.040937783 Hartree
164	RY*(7)C5 s(0.00%)p1.00(1.43%)d67.31(96.53%)	0.000352023	2.105905619 Hartree
165	RY*(8)C5 s(0.00%)p1.00(11.46%)d7.69(88.16%)	0.000122141	1.855167933 Hartree
166	RY*(9)C5 s(2.60%)p21.05(54.78%)d11.44(29.78%)	0.000101606	3.504320355 Hartree
167	RY*(10)C5 s(28.50%)p0.94(26.81%)d1.27(36.23%)	0.000081401	2.516321012 Hartree
168	RY*(11)C5 s(2.78%)p19.65(54.57%)d8.71(24.20%)	0.000034367	2.615790742 Hartree
169	RY*(12)C5 s(32.68%)p0.16(5.17%)d1.08(35.39%)	0.000029296	3.118015834 Hartree
170	RY*(13)C5 s(0.75%)p4.60(3.47%)d99.99(84.85%)	0.000013326	3.023860127 Hartree
171	RY*(14)C5 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000002720	1.416628775 Hartree
172	RY*(15)C5 s(24.13%)p0.48(11.51%)d0.25(5.98%)	0.000011385	3.632023848 Hartree
173	RY*(16)C5 s(4.87%)p1.18(5.73%)d18.17(88.54%)	0.000004289	3.571799709 Hartree
174	RY*(17)C5 s(0.00%)p1.00(99.02%)d0.01(0.98%)	0.000000094	2.260532169 Hartree
175	RY*(18)C5 s(1.13%)p11.21(12.65%)d75.29(84.93%)	0.000001540	4.080288823 Hartree
176	RY*(19)C5 s(8.24%)p0.12(0.99%)d0.62(5.08%)	0.000004014	4.395728654 Hartree
177	RY*(20)C5 s(0.00%)p1.00(0.31%)d6.38(1.99%)	0.000001075	3.438645690 Hartree
178	RY*(21)C5 s(0.00%)p1.00(0.35%)d99.99(99.63%)	0.000000047	2.984653085 Hartree
179	RY*(22)C5 s(1.91%)p1.10(2.10%)d1.12(2.13%)	0.000002408	4.135629029 Hartree
180	RY*(23)C5 s(0.00%)p1.00(0.64%)d0.21(0.13%)	0.000002102	3.427380387 Hartree
181	RY*(24)C5 s(0.00%)p1.00(0.06%)d2.43(0.16%)	0.000000199	3.343577804 Hartree
182	RY*(25)C5 s(0.06%)p99.99(14.47%)d99.99(8.34%)	0.000002616	3.632140614 Hartree
183	RY*(1)C6 s(0.18%)p99.99(77.89%)d99.99(21.25%)	0.004560754	1.816245095 Hartree
184	RY*(2)C6 s(12.00%)p7.13(85.55%)d0.12(1.39%)	0.002068853	1.856017962 Hartree
185	RY*(3)C6 s(0.00%)p1.00(75.97%)d0.30(22.55%)	0.001159241	0.605850968 Hartree
186	RY*(4)C6 s(39.74%)p0.33(13.04%)d1.12(44.53%)	0.001085321	2.286264626 Hartree
187	RY*(5)C6 s(3.48%)p3.91(13.59%)d22.77(79.18%)	0.000714891	3.240320688 Hartree
188	RY*(6)C6 s(0.00%)p1.00(15.98%)d4.99(79.76%)	0.000540465	1.330169926 Hartree
189	RY*(7)C6 s(29.87%)p0.58(17.20%)d1.64(48.94%)	0.000325562	1.735990580 Hartree
190	RY*(8)C6 s(0.00%)p1.00(4.88%)d16.22(79.17%)	0.000276945	3.057520046 Hartree
191	RY*(9)C6 s(35.03%)p0.42(14.83%)d0.97(33.86%)	0.000083660	2.637626784 Hartree
192	RY*(10)C6 s(2.20%)p28.62(63.09%)d9.24(20.37%)	0.000086426	2.128041529 Hartree
193	RY*(11)C6 s(17.45%)p1.18(20.56%)d3.25(56.76%)	0.000050438	2.906964873 Hartree
194	RY*(12)C6 s(0.00%)p1.00(0.01%)d99.99(95.42%)	0.000001249	2.495446380 Hartree
195	RY*(13)C6 s(17.66%)p1.49(26.27%)d2.44(43.03%)	0.000003930	3.254689378 Hartree
196	RY*(14)C6 s(14.65%)p2.25(32.97%)d2.68(39.23%)	0.000006812	2.825888429 Hartree
197	RY*(15)C6 s(0.00%)p1.00(97.40%)d0.03(2.44%)	0.000000003	2.098263054 Hartree
198	RY*(16)C6 s(0.94%)p1.36(1.28%)d99.99(96.83%)	0.000007012	3.769193163 Hartree
199	RY*(17)C6 s(0.00%)p1.00(3.29%)d27.15(89.37%)	0.000008337	1.833238953 Hartree
200	RY*(18)C6 s(2.57%)p1.99(5.13%)d35.68(91.77%)	0.000004003	3.793237761 Hartree
201	RY*(19)C6 s(22.49%)p0.09(2.12%)d0.12(2.71%)	0.000002404	4.924695101 Hartree
202	RY*(20)C6 s(0.00%)p1.00(0.11%)d22.28(2.34%)	0.000000168	3.442267450 Hartree
203	RY*(21)C6 s(1.38%)p15.97(22.04%)d4.17(5.75%)	0.000002391	3.686439962 Hartree
204	RY*(22)C6 s(0.02%)p36.86(0.87%)d99.99(6.85%)	0.000001579	3.690464376 Hartree
205	RY*(23)C6 s(0.00%)p1.00(1.81%)d1.54(2.78%)	0.000000419	3.394266840 Hartree
206	RY*(24)C6 s(0.00%)p1.00(0.64%)d40.72(26.10%)	0.000000631	3.088603545 Hartree
207	RY*(25)C6 s(0.43%)p8.99(3.83%)d17.07(7.27%)	0.000000549	3.417435565 Hartree
208	RY*(1)H7 s(94.47%)p0.02(2.22%)d0.04(3.31%)	0.000767595	0.896442709 Hartree
209	RY*(2)H7 s(58.94%)p0.55(32.51%)d0.15(8.56%)	0.000236509	2.673374152 Hartree
210	RY*(3)H7 s(0.00%)p1.00(71.61%)d0.40(28.39%)	0.000207892	1.747452872 Hartree
211	RY*(4)H7 s(19.37%)p2.80(54.30%)d1.36(26.34%)	0.000160715	2.091074433 Hartree
212	RY*(5)H7 s(10.06%)p1.60(16.13%)d7.34(73.81%)	0.000046470	4.042278951 Hartree
213	RY*(6)H7 s(5.22%)p12.83(66.89%)d5.35(27.90%)	0.000032644	4.004905795 Hartree
214	RY*(7)H7 s(0.00%)p1.00(6.61%)d14.13(93.39%)	0.000011678	3.582466984 Hartree
215	RY*(8)H7 s(4.83%)p19.60(94.73%)d0.09(0.44%)	0.000004531	3.527626349 Hartree
216	RY*(9)H7 s(0.00%)p1.00(25.58%)d2.91(74.42%)	0.000007141	3.866468461 Hartree
217	RY*(10)H7 s(0.09%)p99.99(34.34%)d99.99(65.57%)	0.000010203	5.206799239 Hartree
218	RY*(11)H7 s(5.56%)p1.03(5.75%)d15.96(88.70%)	0.000003249	3.547425166 Hartree
219	RY*(12)H7 s(0.00%)p1.00(96.20%)d0.04(3.80%)	0.000000132	3.585287416 Hartree
220	RY*(13)H7 s(1.54%)p60.29(93.08%)d3.48(5.37%)	0.000001258	4.250285696 Hartree
221	RY*(1)H8 s(95.32%)p0.01(1.17%)d0.04(3.50%)	0.000911012	1.172752674 Hartree
222	RY*(2)H8 s(78.39%)p0.19(15.08%)d0.08(6.52%)	0.000198530	2.585348383 Hartree
223	RY*(3)H8 s(0.00%)p1.00(70.58%)d0.42(29.42%)	0.000193080	1.718774981 Hartree
224	RY*(4)H8 s(0.50%)p99.99(75.61%)d48.03(23.90%)	0.000109702	2.054627121 Hartree
225	RY*(5)H8 s(9.26%)p3.86(35.73%)d5.94(55.01%)	0.000036956	3.611954134 Hartree
226	RY*(6)H8 s(3.10%)p9.39(29.15%)d21.82(67.74%)	0.000041958	4.480179246 Hartree
227	RY*(7)H8 s(1.14%)p82.00(93.40%)d4.79(5.46%)	0.000003189	4.109926691 Hartree
228	RY*(8)H8 s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.000002343	3.588757368 Hartree
229	RY*(9)H8 s(0.00%)p1.00(22.57%)d3.43(77.43%)	0.000007427	3.969147432 Hartree
230	RY*(10)H8 s(0.00%)p1.00(7.12%)d13.04(92.88%)	0.000004821	3.565082014 Hartree
231	RY*(11)H8 s(4.58%)p0.10(0.48%)d20.72(94.94%)	0.000005042	4.192243625 Hartree
232	RY*(12)H8 s(5.11%)p18.55(94.71%)d0.04(0.19%)	0.000006853	3.640002673 Hartree
233	RY*(13)H8 s(2.67%)p20.47(54.61%)d16.01(42.72%)	0.000009702	4.708538513 Hartree
234	RY*(1)Br9 s(0.00%)p1.00(48.12%)d1.07(51.28%)	0.003537696	0.693457720 Hartree
235	RY*(2)Br9 s(0.00%)p1.00(66.41%)d0.49(32.58%)	0.001517185	0.872646794 Hartree
236	RY*(3)Br9 s(58.29%)p0.46(26.92%)d0.20(11.86%)	0.000768788	1.020682324 Hartree
237	RY*(4)Br9 s(11.65%)p3.11(36.19%)d2.67(31.15%)	0.000257558	1.159036861 Hartree
238	RY*(5)Br9 s(0.00%)p1.00(26.49%)d2.30(60.83%)	0.000175285	1.489543170 Hartree
239	RY*(6)Br9 s(0.00%)p0.00(0.00%)d1.00(85.12%)	0.000099570	0.711494690 Hartree
240	RY*(7)Br9 s(4.85%)p0.61(2.94%)d18.12(87.98%)	0.000064676	2.468897879 Hartree
241	RY*(8)Br9 s(0.00%)p1.00(8.40%)d4.77(40.03%)	0.000036558	1.649680353 Hartree
242	RY*(9)Br9 s(0.00%)p1.00(51.30%)d0.95(48.70%)	0.000003613	0.757400051 Hartree
243	RY*(10)Br9 s(0.00%)p0.00(0.00%)d1.00(94.44%)	0.000000004	1.764013132 Hartree
244	RY*(11)Br9 s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.000000338	1.744976701 Hartree
245	RY*(12)Br9 s(0.00%)p1.00(0.33%)d99.99(99.67%)	0.000000515	1.777827428 Hartree
246	RY*(13)Br9 s(67.68%)p0.00(0.01%)d0.48(32.28%)	0.000000955	2.542051938 Hartree
247	RY*(14)Br9 s(0.00%)p1.00(12.04%)d5.40(64.97%)	0.000001237	1.805422521 Hartree
248	RY*(15)Br9 s(0.00%)p1.00(85.59%)d0.00(0.02%)	0.000001063	1.975860868 Hartree
249	RY*(16)Br9 s(6.04%)p0.34(2.08%)d15.21(91.88%)	0.000002052	1.695023957 Hartree
250	RY*(17)Br9 s(43.02%)p0.60(25.89%)d0.72(31.03%)	0.000002238	0.989991776 Hartree
251	RY*(18)Br9 s(0.84%)p0.01(0.00%)d99.99(99.03%)	0.000006650	1.965447570 Hartree
252	RY*(19)Br9 s(3.64%)p0.34(1.25%)d1.48(5.39%)	0.000002573	1.679125204 Hartree
253	RY*(20)Br9 s(0.00%)p1.00(0.28%)d1.04(0.29%)	0.000003646	1.796802066 Hartree
254	RY*(21)Br9 s(0.46%)p99.99(98.34%)d2.05(0.95%)	0.000005878	1.898672316 Hartree
255	RY*(22)Br9 s(3.35%)p2.01(6.74%)d2.46(8.26%)	0.000001200	1.524439168 Hartree
256	RY*(23)Br9 s(0.00%)p0.00(0.00%)d1.00(20.44%)	0.000000673	1.417962492 Hartree
257	RY*(24)Br9 s(0.00%)p1.00(0.02%)d1.07(0.02%)	0.000000006	1.531992850 Hartree
258	RY*(25)Br9 s(0.00%)p1.00(1.10%)d1.41(1.55%)	0.000000535	1.573971959 Hartree
259	RY*(1)H10 s(95.32%)p0.01(1.17%)d0.04(3.50%)	0.000911012	1.172752674 Hartree
260	RY*(2)H10 s(78.39%)p0.19(15.08%)d0.08(6.52%)	0.000198530	2.585348387 Hartree
261	RY*(3)H10 s(0.00%)p1.00(70.58%)d0.42(29.42%)	0.000193080	1.718774981 Hartree
262	RY*(4)H10 s(0.50%)p99.99(75.61%)d48.03(23.90%)	0.000109702	2.054627120 Hartree
263	RY*(5)H10 s(9.26%)p3.86(35.73%)d5.94(55.01%)	0.000036956	3.611954129 Hartree
264	RY*(6)H10 s(3.10%)p9.39(29.15%)d21.82(67.74%)	0.000041958	4.480179250 Hartree
265	RY*(7)H10 s(1.14%)p82.00(93.40%)d4.79(5.46%)	0.000003189	4.109926694 Hartree
266	RY*(8)H10 s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.000002343	3.588757368 Hartree
267	RY*(9)H10 s(0.00%)p1.00(22.57%)d3.43(77.43%)	0.000007427	3.969147432 Hartree
268	RY*(10)H10 s(0.00%)p1.00(7.12%)d13.04(92.88%)	0.000004821	3.565082014 Hartree
269	RY*(11)H10 s(4.58%)p0.10(0.48%)d20.72(94.94%)	0.000005042	4.192243620 Hartree
270	RY*(12)H10 s(5.11%)p18.55(94.71%)d0.04(0.19%)	0.000006853	3.640002674 Hartree
271	RY*(13)H10 s(2.67%)p20.47(54.61%)d16.01(42.72%)	0.000009702	4.708538512 Hartree
272	RY*(1)H11 s(94.47%)p0.02(2.22%)d0.04(3.31%)	0.000767595	0.896442709 Hartree
273	RY*(2)H11 s(58.94%)p0.55(32.51%)d0.15(8.56%)	0.000236509	2.673374151 Hartree
274	RY*(3)H11 s(0.00%)p1.00(71.61%)d0.40(28.39%)	0.000207892	1.747452872 Hartree
275	RY*(4)H11 s(19.37%)p2.80(54.30%)d1.36(26.34%)	0.000160715	2.091074433 Hartree
276	RY*(5)H11 s(10.06%)p1.60(16.13%)d7.34(73.81%)	0.000046470	4.042278946 Hartree
277	RY*(6)H11 s(5.22%)p12.83(66.89%)d5.35(27.90%)	0.000032644	4.004905805 Hartree
278	RY*(7)H11 s(0.00%)p1.00(6.61%)d14.13(93.39%)	0.000011678	3.582466984 Hartree
279	RY*(8)H11 s(4.83%)p19.60(94.73%)d0.09(0.44%)	0.000004531	3.527626358 Hartree
280	RY*(9)H11 s(0.00%)p1.00(25.58%)d2.91(74.42%)	0.000007141	3.866468461 Hartree
281	RY*(10)H11 s(0.09%)p99.99(34.34%)d99.99(65.57%)	0.000010203	5.206799224 Hartree
282	RY*(11)H11 s(5.56%)p1.03(5.75%)d15.96(88.70%)	0.000003249	3.547425168 Hartree
283	RY*(12)H11 s(0.00%)p1.00(96.20%)d0.04(3.80%)	0.000000132	3.585287416 Hartree
284	RY*(13)H11 s(1.54%)p60.29(93.08%)d3.48(5.37%)	0.000001258	4.250285696 Hartree
285	RY*(1)F12 s(0.00%)p1.00(94.49%)d0.06(5.51%)	0.001148854	1.151234226 Hartree
286	RY*(2)F12 s(0.00%)p1.00(89.22%)d0.12(10.76%)	0.000808327	1.305216532 Hartree
287	RY*(3)F12 s(66.11%)p0.38(25.21%)d0.12(7.79%)	0.000164867	3.559861993 Hartree
288	RY*(4)F12 s(0.00%)p1.00(8.72%)d10.23(89.24%)	0.000070643	3.685074622 Hartree
289	RY*(5)F12 s(4.08%)p18.93(77.27%)d4.12(16.82%)	0.000043685	2.072585843 Hartree
290	RY*(6)F12 s(0.00%)p0.00(0.00%)d1.00(95.26%)	0.000025651	2.659952624 Hartree
291	RY*(7)F12 s(5.03%)p0.29(1.45%)d18.44(92.83%)	0.000018758	3.456057603 Hartree
292	RY*(8)F12 s(25.43%)p2.59(65.90%)d0.33(8.43%)	0.000001324	3.872735321 Hartree
293	RY*(9)F12 s(95.41%)p0.00(0.13%)d0.05(4.46%)	0.000000087	10.745086736 Hartree
294	RY*(10)F12 s(0.00%)p0.00(0.00%)d1.00(99.28%)	0.000000000	8.029702721 Hartree
295	RY*(11)F12 s(0.00%)p1.00(4.38%)d21.81(95.62%)	0.000002380	2.584354689 Hartree
296	RY*(12)F12 s(0.00%)p1.00(1.19%)d82.89(98.81%)	0.000000026	8.420775618 Hartree
297	RY*(13)F12 s(0.00%)p1.00(98.99%)d0.01(1.01%)	0.000002491	4.797582295 Hartree
298	RY*(14)F12 s(0.00%)p1.00(3.01%)d32.21(96.99%)	0.000000102	8.134758235 Hartree
299	RY*(15)F12 s(2.99%)p8.74(26.10%)d23.74(70.91%)	0.000006469	2.441692355 Hartree
300	RY*(16)F12 s(0.05%)p43.21(2.04%)d99.99(97.92%)	0.000000333	8.160850282 Hartree
301	RY*(17)F12 s(0.00%)p1.00(100.00%)	0.000000806	4.708211158 Hartree
302	RY*(18)F12 s(0.04%)p15.97(0.56%)d99.99(99.40%)	0.000000656	8.515815628 Hartree
303	RY*(19)F12 s(0.80%)p1.23(0.98%)d1.41(1.13%)	0.000000606	6.903553033 Hartree
304	RY*(20)F12 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000006	7.123422036 Hartree
305	RY*(21)F12 s(0.00%)p1.00(0.09%)d20.67(1.92%)	0.000000848	6.988720298 Hartree
306	RY*(22)F12 s(0.08%)p6.33(0.48%)d2.45(0.18%)	0.000000491	6.918331674 Hartree
307	RY*(23)F12 s(0.00%)p0.00(0.00%)d1.00(5.46%)	0.000000000	6.669176092 Hartree
308	RY*(24)F12 s(0.00%)p0.00(0.00%)d0.00(0.00%)	0.000000001	6.899218713 Hartree
309	RY*(25)F12 s(0.00%)p0.00(0.01%)d1.00(0.04%)	0.000000234	6.900220474 Hartree

Natural Bond Orbitals

Display Range		- / 309
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.984401699	-0.815906149 Hartree
2	BD(1)C1-C6	3, 4	1.984401698	-0.815906149 Hartree
3	BD(2)C1-C6	5, 6	1.650346765	-0.325788016 Hartree
4	BD(1)C1-F12	7, 8	1.995076161	-1.132404339 Hartree
5	BD(1)C2-C3	9, 10	1.970080084	-0.802212706 Hartree
6	BD(2)C2-C3	11, 12	1.676738757	-0.317933837 Hartree
7	BD(1)C2-H11	13, 14	1.974576241	-0.611695106 Hartree
8	BD(1)C3-C4	15, 16	1.982393432	-0.826050448 Hartree
9	BD(1)C3-H10	17, 18	1.974899552	-0.604563156 Hartree
10	BD(1)C4-C5	19, 20	1.982393432	-0.826050448 Hartree
11	BD(2)C4-C5	21, 22	1.686055156	-0.330219454 Hartree
12	BD(1)C4-Br9	23, 24	1.981992310	-0.736637792 Hartree
13	BD(1)C5-C6	25, 26	1.970080084	-0.802212706 Hartree
14	BD(1)C5-H8	27, 28	1.974899552	-0.604563156 Hartree
15	BD(1)C6-H7	29, 30	1.974576241	-0.611695107 Hartree
16	CR(1)C1	31	1.998614369	-10.511352735 Hartree
17	CR(1)C2	32	1.999130679	-10.416491149 Hartree
18	CR(1)C3	33	1.999124128	-10.417957555 Hartree
19	CR(1)C4	34	1.998725418	-10.477281943 Hartree
20	CR(1)C5	35	1.999124128	-10.417957555 Hartree
21	CR(1)C6	36	1.999130679	-10.416491149 Hartree
22	CR(1)Br9	37	1.999999991	-483.239842151 Hartree
23	CR(2)Br9	38	1.999998123	-62.189065050 Hartree
24	CR(3)Br9	39	1.999711634	-11.992555299 Hartree
25	CR(4)Br9	40	1.999999984	-56.999833680 Hartree
26	CR(5)Br9	41	1.999992922	-7.028910743 Hartree
27	CR(6)Br9	42	1.999999957	-56.999786868 Hartree
28	CR(7)Br9	43	1.999986203	-7.028774210 Hartree
29	CR(8)Br9	44	1.999999867	-57.001932905 Hartree
30	CR(9)Br9	45	1.999856000	-7.034824194 Hartree
31	CR(10)Br9	46	1.999998717	-2.879169909 Hartree
32	CR(11)Br9	47	1.999939857	-2.887335900 Hartree
33	CR(12)Br9	48	1.999936959	-2.887135450 Hartree
34	CR(13)Br9	49	1.999998302	-2.879168218 Hartree
35	CR(14)Br9	50	1.999676997	-2.889985955 Hartree
36	CR(1)F12	51	1.999934464	-25.006997909 Hartree
37	LP(1)Br9	52	1.991713031	-1.021135989 Hartree
38	LP(2)Br9	53	1.971076795	-0.357566444 Hartree
39	LP(3)Br9	54	1.941323367	-0.355435312 Hartree
40	LP(1)F12	55	1.989051831	-1.176595777 Hartree
41	LP(2)F12	56	1.971034983	-0.527608067 Hartree
42	LP(3)F12	57	1.932294319	-0.522175882 Hartree
43	RY*(1)C1	58	0.006740091	1.180388121 Hartree
44	RY*(2)C1	59	0.003321379	1.710802748 Hartree
45	RY*(3)C1	60	0.002291199	2.287592969 Hartree
46	RY*(4)C1	61	0.001912615	2.761458542 Hartree
47	RY*(5)C1	62	0.000791159	4.415444162 Hartree
48	RY*(6)C1	63	0.000744513	0.725100379 Hartree
49	RY*(7)C1	64	0.000497753	2.697723708 Hartree
50	RY*(8)C1	65	0.000217773	3.016445577 Hartree
51	RY*(9)C1	66	0.000203187	3.558684042 Hartree
52	RY*(10)C1	67	0.000085427	4.148397579 Hartree
53	RY*(11)C1	68	0.000054846	3.652971244 Hartree
54	RY*(12)C1	69	0.000031349	4.560651280 Hartree
55	RY*(13)C1	70	0.000021726	2.296807855 Hartree
56	RY*(14)C1	71	0.000002489	2.086860101 Hartree
57	RY*(15)C1	72	0.000000000	2.405877746 Hartree
58	RY*(16)C1	73	0.000004156	3.775583533 Hartree
59	RY*(17)C1	74	0.000005336	2.749659534 Hartree
60	RY*(18)C1	75	0.000000038	2.837335973 Hartree
61	RY*(19)C1	76	0.000001572	4.333444817 Hartree
62	RY*(20)C1	77	0.000000002	3.116286793 Hartree
63	RY*(21)C1	78	0.000004893	4.144283795 Hartree
64	RY*(22)C1	79	0.000002256	3.660072597 Hartree
65	RY*(23)C1	80	0.000000000	3.465710036 Hartree
66	RY*(24)C1	81	0.000000011	3.411101204 Hartree
67	RY*(25)C1	82	0.000004969	3.796314111 Hartree
68	RY*(1)C2	83	0.004560754	1.816245095 Hartree
69	RY*(2)C2	84	0.002068853	1.856017962 Hartree
70	RY*(3)C2	85	0.001195665	0.620341459 Hartree
71	RY*(4)C2	86	0.001085321	2.286264625 Hartree
72	RY*(5)C2	87	0.000714891	3.240320688 Hartree
73	RY*(6)C2	88	0.000561287	1.354983376 Hartree
74	RY*(7)C2	89	0.000325562	1.735990580 Hartree
75	RY*(8)C2	90	0.000255684	3.016368120 Hartree
76	RY*(9)C2	91	0.000083644	2.639240047 Hartree
77	RY*(10)C2	92	0.000086442	2.126428260 Hartree
78	RY*(11)C2	93	0.000050438	2.906964889 Hartree
79	RY*(12)C2	94	0.000001249	2.482748311 Hartree
80	RY*(13)C2	95	0.000006163	2.973193369 Hartree
81	RY*(14)C2	96	0.000006953	2.609240192 Hartree
82	RY*(15)C2	97	0.000000002	2.099919157 Hartree
83	RY*(16)C2	98	0.000007062	3.758899170 Hartree
84	RY*(17)C2	99	0.000008323	1.847213826 Hartree
85	RY*(18)C2	100	0.000002875	4.183926406 Hartree
86	RY*(19)C2	101	0.000002128	4.645650405 Hartree
87	RY*(20)C2	102	0.000000166	3.442001595 Hartree
88	RY*(21)C2	103	0.000001886	3.855984819 Hartree
89	RY*(22)C2	104	0.000001258	3.958959492 Hartree
90	RY*(23)C2	105	0.000000417	3.388505864 Hartree
91	RY*(24)C2	106	0.000000643	3.093051398 Hartree
92	RY*(25)C2	107	0.000000355	3.376189874 Hartree
93	RY*(1)C3	108	0.006027471	1.573157889 Hartree
94	RY*(2)C3	109	0.002173105	1.627680460 Hartree
95	RY*(3)C3	110	0.001526141	0.758569886 Hartree
96	RY*(4)C3	111	0.001104699	2.471921153 Hartree
97	RY*(5)C3	112	0.000688512	2.607476880 Hartree
98	RY*(6)C3	113	0.000523694	2.040937783 Hartree
99	RY*(7)C3	114	0.000380326	2.248210735 Hartree
100	RY*(8)C3	115	0.000126334	1.746690369 Hartree
101	RY*(9)C3	116	0.000101606	3.504320366 Hartree
102	RY*(10)C3	117	0.000081401	2.516321001 Hartree
103	RY*(11)C3	118	0.000039322	3.118776596 Hartree
104	RY*(12)C3	119	0.000013155	3.170850789 Hartree
105	RY*(13)C3	120	0.000018274	3.558819407 Hartree
106	RY*(14)C3	121	0.000017960	3.313086127 Hartree
107	RY*(15)C3	122	0.000000676	2.137021182 Hartree
108	RY*(16)C3	123	0.000004189	3.498643750 Hartree
109	RY*(17)C3	124	0.000002080	2.262977600 Hartree
110	RY*(18)C3	125	0.000003418	3.746564866 Hartree
111	RY*(19)C3	126	0.000003979	4.264154739 Hartree
112	RY*(20)C3	127	0.000001075	3.439094932 Hartree
113	RY*(21)C3	128	0.000000126	2.263759645 Hartree
114	RY*(22)C3	129	0.000002365	3.997773893 Hartree
115	RY*(23)C3	130	0.000002078	3.425050248 Hartree
116	RY*(24)C3	131	0.000000199	3.343571926 Hartree
117	RY*(25)C3	132	0.000000581	3.536607214 Hartree
118	RY*(1)C4	133	0.007200853	1.339629207 Hartree
119	RY*(2)C4	134	0.005281082	1.187247186 Hartree
120	RY*(3)C4	135	0.003404369	0.786254269 Hartree
121	RY*(4)C4	136	0.001560437	3.171711407 Hartree
122	RY*(5)C4	137	0.000983782	2.163662241 Hartree
123	RY*(6)C4	138	0.000583482	2.030038758 Hartree
124	RY*(7)C4	139	0.000375496	3.112604945 Hartree
125	RY*(8)C4	140	0.000266031	3.955886939 Hartree
126	RY*(9)C4	141	0.000259159	2.263958495 Hartree
127	RY*(10)C4	142	0.000120749	1.698711734 Hartree
128	RY*(11)C4	143	0.000105805	2.899654926 Hartree
129	RY*(12)C4	144	0.000057663	3.189335620 Hartree
130	RY*(13)C4	145	0.000023144	2.837267522 Hartree
131	RY*(14)C4	146	0.000002510	3.757595941 Hartree
132	RY*(15)C4	147	0.000005046	2.518139730 Hartree
133	RY*(16)C4	148	0.000002975	4.359271337 Hartree
134	RY*(17)C4	149	0.000003627	2.331517896 Hartree
135	RY*(18)C4	150	0.000011718	4.271477200 Hartree
136	RY*(19)C4	151	0.000004816	3.328234708 Hartree
137	RY*(20)C4	152	0.000001421	2.845125407 Hartree
138	RY*(21)C4	153	0.000000037	1.225575440 Hartree
139	RY*(22)C4	154	0.000001463	3.596752754 Hartree
140	RY*(23)C4	155	0.000000006	3.440505044 Hartree
141	RY*(24)C4	156	0.000000570	3.200706706 Hartree
142	RY*(25)C4	157	0.000003417	3.689737080 Hartree
143	RY*(1)C5	158	0.006027471	1.573157889 Hartree
144	RY*(2)C5	159	0.002173105	1.627680460 Hartree
145	RY*(3)C5	160	0.001785089	0.789787912 Hartree
146	RY*(4)C5	161	0.001104699	2.471921154 Hartree
147	RY*(5)C5	162	0.000688512	2.607476881 Hartree
148	RY*(6)C5	163	0.000523694	2.040937783 Hartree
149	RY*(7)C5	164	0.000352023	2.105905619 Hartree
150	RY*(8)C5	165	0.000122141	1.855167933 Hartree
151	RY*(9)C5	166	0.000101606	3.504320355 Hartree
152	RY*(10)C5	167	0.000081401	2.516321012 Hartree
153	RY*(11)C5	168	0.000034367	2.615790742 Hartree
154	RY*(12)C5	169	0.000029296	3.118015834 Hartree
155	RY*(13)C5	170	0.000013326	3.023860127 Hartree
156	RY*(14)C5	171	0.000002720	1.416628775 Hartree
157	RY*(15)C5	172	0.000011385	3.632023848 Hartree
158	RY*(16)C5	173	0.000004289	3.571799709 Hartree
159	RY*(17)C5	174	0.000000094	2.260532169 Hartree
160	RY*(18)C5	175	0.000001540	4.080288823 Hartree
161	RY*(19)C5	176	0.000004014	4.395728654 Hartree
162	RY*(20)C5	177	0.000001075	3.438645690 Hartree
163	RY*(21)C5	178	0.000000047	2.984653085 Hartree
164	RY*(22)C5	179	0.000002408	4.135629029 Hartree
165	RY*(23)C5	180	0.000002102	3.427380387 Hartree
166	RY*(24)C5	181	0.000000199	3.343577804 Hartree
167	RY*(25)C5	182	0.000002616	3.632140614 Hartree
168	RY*(1)C6	183	0.004560754	1.816245095 Hartree
169	RY*(2)C6	184	0.002068853	1.856017962 Hartree
170	RY*(3)C6	185	0.001159241	0.605850968 Hartree
171	RY*(4)C6	186	0.001085321	2.286264626 Hartree
172	RY*(5)C6	187	0.000714891	3.240320688 Hartree
173	RY*(6)C6	188	0.000540465	1.330169926 Hartree
174	RY*(7)C6	189	0.000325562	1.735990580 Hartree
175	RY*(8)C6	190	0.000276945	3.057520046 Hartree
176	RY*(9)C6	191	0.000083660	2.637626784 Hartree
177	RY*(10)C6	192	0.000086426	2.128041529 Hartree
178	RY*(11)C6	193	0.000050438	2.906964873 Hartree
179	RY*(12)C6	194	0.000001249	2.495446380 Hartree
180	RY*(13)C6	195	0.000003930	3.254689378 Hartree
181	RY*(14)C6	196	0.000006812	2.825888429 Hartree
182	RY*(15)C6	197	0.000000003	2.098263054 Hartree
183	RY*(16)C6	198	0.000007012	3.769193163 Hartree
184	RY*(17)C6	199	0.000008337	1.833238953 Hartree
185	RY*(18)C6	200	0.000004003	3.793237761 Hartree
186	RY*(19)C6	201	0.000002404	4.924695101 Hartree
187	RY*(20)C6	202	0.000000168	3.442267450 Hartree
188	RY*(21)C6	203	0.000002391	3.686439962 Hartree
189	RY*(22)C6	204	0.000001579	3.690464376 Hartree
190	RY*(23)C6	205	0.000000419	3.394266840 Hartree
191	RY*(24)C6	206	0.000000631	3.088603545 Hartree
192	RY*(25)C6	207	0.000000549	3.417435565 Hartree
193	RY*(1)H7	208	0.000767595	0.896442709 Hartree
194	RY*(2)H7	209	0.000236509	2.673374152 Hartree
195	RY*(3)H7	210	0.000207892	1.747452872 Hartree
196	RY*(4)H7	211	0.000160715	2.091074433 Hartree
197	RY*(5)H7	212	0.000046470	4.042278951 Hartree
198	RY*(6)H7	213	0.000032644	4.004905795 Hartree
199	RY*(7)H7	214	0.000011678	3.582466984 Hartree
200	RY*(8)H7	215	0.000004531	3.527626349 Hartree
201	RY*(9)H7	216	0.000007141	3.866468461 Hartree
202	RY*(10)H7	217	0.000010203	5.206799239 Hartree
203	RY*(11)H7	218	0.000003249	3.547425166 Hartree
204	RY*(12)H7	219	0.000000132	3.585287416 Hartree
205	RY*(13)H7	220	0.000001258	4.250285696 Hartree
206	RY*(1)H8	221	0.000911012	1.172752674 Hartree
207	RY*(2)H8	222	0.000198530	2.585348383 Hartree
208	RY*(3)H8	223	0.000193080	1.718774981 Hartree
209	RY*(4)H8	224	0.000109702	2.054627121 Hartree
210	RY*(5)H8	225	0.000036956	3.611954134 Hartree
211	RY*(6)H8	226	0.000041958	4.480179246 Hartree
212	RY*(7)H8	227	0.000003189	4.109926691 Hartree
213	RY*(8)H8	228	0.000002343	3.588757368 Hartree
214	RY*(9)H8	229	0.000007427	3.969147432 Hartree
215	RY*(10)H8	230	0.000004821	3.565082014 Hartree
216	RY*(11)H8	231	0.000005042	4.192243625 Hartree
217	RY*(12)H8	232	0.000006853	3.640002673 Hartree
218	RY*(13)H8	233	0.000009702	4.708538513 Hartree
219	RY*(1)Br9	234	0.003537696	0.693457720 Hartree
220	RY*(2)Br9	235	0.001517185	0.872646794 Hartree
221	RY*(3)Br9	236	0.000768788	1.020682324 Hartree
222	RY*(4)Br9	237	0.000257558	1.159036861 Hartree
223	RY*(5)Br9	238	0.000175285	1.489543170 Hartree
224	RY*(6)Br9	239	0.000099570	0.711494690 Hartree
225	RY*(7)Br9	240	0.000064676	2.468897879 Hartree
226	RY*(8)Br9	241	0.000036558	1.649680353 Hartree
227	RY*(9)Br9	242	0.000003613	0.757400051 Hartree
228	RY*(10)Br9	243	0.000000004	1.764013132 Hartree
229	RY*(11)Br9	244	0.000000338	1.744976701 Hartree
230	RY*(12)Br9	245	0.000000515	1.777827428 Hartree
231	RY*(13)Br9	246	0.000000955	2.542051938 Hartree
232	RY*(14)Br9	247	0.000001237	1.805422521 Hartree
233	RY*(15)Br9	248	0.000001063	1.975860868 Hartree
234	RY*(16)Br9	249	0.000002052	1.695023957 Hartree
235	RY*(17)Br9	250	0.000002238	0.989991776 Hartree
236	RY*(18)Br9	251	0.000006650	1.965447570 Hartree
237	RY*(19)Br9	252	0.000002573	1.679125204 Hartree
238	RY*(20)Br9	253	0.000003646	1.796802066 Hartree
239	RY*(21)Br9	254	0.000005878	1.898672316 Hartree
240	RY*(22)Br9	255	0.000001200	1.524439168 Hartree
241	RY*(23)Br9	256	0.000000673	1.417962492 Hartree
242	RY*(24)Br9	257	0.000000006	1.531992850 Hartree
243	RY*(25)Br9	258	0.000000535	1.573971959 Hartree
244	RY*(1)H10	259	0.000911012	1.172752674 Hartree
245	RY*(2)H10	260	0.000198530	2.585348387 Hartree
246	RY*(3)H10	261	0.000193080	1.718774981 Hartree
247	RY*(4)H10	262	0.000109702	2.054627120 Hartree
248	RY*(5)H10	263	0.000036956	3.611954129 Hartree
249	RY*(6)H10	264	0.000041958	4.480179250 Hartree
250	RY*(7)H10	265	0.000003189	4.109926694 Hartree
251	RY*(8)H10	266	0.000002343	3.588757368 Hartree
252	RY*(9)H10	267	0.000007427	3.969147432 Hartree
253	RY*(10)H10	268	0.000004821	3.565082014 Hartree
254	RY*(11)H10	269	0.000005042	4.192243620 Hartree
255	RY*(12)H10	270	0.000006853	3.640002674 Hartree
256	RY*(13)H10	271	0.000009702	4.708538512 Hartree
257	RY*(1)H11	272	0.000767595	0.896442709 Hartree
258	RY*(2)H11	273	0.000236509	2.673374151 Hartree
259	RY*(3)H11	274	0.000207892	1.747452872 Hartree
260	RY*(4)H11	275	0.000160715	2.091074433 Hartree
261	RY*(5)H11	276	0.000046470	4.042278946 Hartree
262	RY*(6)H11	277	0.000032644	4.004905805 Hartree
263	RY*(7)H11	278	0.000011678	3.582466984 Hartree
264	RY*(8)H11	279	0.000004531	3.527626358 Hartree
265	RY*(9)H11	280	0.000007141	3.866468461 Hartree
266	RY*(10)H11	281	0.000010203	5.206799224 Hartree
267	RY*(11)H11	282	0.000003249	3.547425168 Hartree
268	RY*(12)H11	283	0.000000132	3.585287416 Hartree
269	RY*(13)H11	284	0.000001258	4.250285696 Hartree
270	RY*(1)F12	285	0.001148854	1.151234226 Hartree
271	RY*(2)F12	286	0.000808327	1.305216532 Hartree
272	RY*(3)F12	287	0.000164867	3.559861993 Hartree
273	RY*(4)F12	288	0.000070643	3.685074622 Hartree
274	RY*(5)F12	289	0.000043685	2.072585843 Hartree
275	RY*(6)F12	290	0.000025651	2.659952624 Hartree
276	RY*(7)F12	291	0.000018758	3.456057603 Hartree
277	RY*(8)F12	292	0.000001324	3.872735321 Hartree
278	RY*(9)F12	293	0.000000087	10.745086736 Hartree
279	RY*(10)F12	294	0.000000000	8.029702721 Hartree
280	RY*(11)F12	295	0.000002380	2.584354689 Hartree
281	RY*(12)F12	296	0.000000026	8.420775618 Hartree
282	RY*(13)F12	297	0.000002491	4.797582295 Hartree
283	RY*(14)F12	298	0.000000102	8.134758235 Hartree
284	RY*(15)F12	299	0.000006469	2.441692355 Hartree
285	RY*(16)F12	300	0.000000333	8.160850282 Hartree
286	RY*(17)F12	301	0.000000806	4.708211158 Hartree
287	RY*(18)F12	302	0.000000656	8.515815628 Hartree
288	RY*(19)F12	303	0.000000606	6.903553033 Hartree
289	RY*(20)F12	304	0.000000006	7.123422036 Hartree
290	RY*(21)F12	305	0.000000848	6.988720298 Hartree
291	RY*(22)F12	306	0.000000491	6.918331674 Hartree
292	RY*(23)F12	307	0.000000000	6.669176092 Hartree
293	RY*(24)F12	308	0.000000001	6.899218713 Hartree
294	RY*(25)F12	309	0.000000234	6.900220474 Hartree
295	BD*(1)C1-C2		0.027737503	0.586795416 Hartree
296	BD*(1)C1-C6		0.027737503	0.586795416 Hartree
297	BD*(2)C1-C6		0.361849425	0.032929531 Hartree
298	BD*(1)C1-F12		0.029039002	0.346430620 Hartree
299	BD*(1)C2-C3		0.014345812	0.579153835 Hartree
300	BD*(2)C2-C3		0.339132693	0.037100118 Hartree
301	BD*(1)C2-H11		0.011851986	0.464991480 Hartree
302	BD*(1)C3-C4		0.028255459	0.570747161 Hartree
303	BD*(1)C3-H10		0.014556845	0.471450745 Hartree
304	BD*(1)C4-C5		0.028255459	0.570747161 Hartree
305	BD*(2)C4-C5		0.390872477	0.029164426 Hartree
306	BD*(1)C4-Br9		0.033366471	0.137908710 Hartree
307	BD*(1)C5-C6		0.014345812	0.579153835 Hartree
308	BD*(1)C5-H8		0.014556845	0.471450745 Hartree
309	BD*(1)C6-H7		0.011851986	0.464991480 Hartree

Quote

Sometimes the fool who rushes in gets the job done. -- Al Bernstein

WebMO Job Summary

567414: 2. 4-fluoro-bromobenzene NBO (C6H4FBr), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote