WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₇H₇Br(1+,2)
Symmetry	CS
Basis	6-31G(d)
UB3LYP Energy	-2842.350346 Hartree
Dipole Moment	6.9984 Debye
Server	batch (365847)
CPU time	87.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.5089907	0.15040374031
b	0.6359390	0.02121264171
c	0.5592424	0.01865431852

Partial Charges

Atom	Symbol	Charge
1	C	-0.428465
2	C	0.179850
3	C	-0.119279
4	C	-0.104866
5	C	-0.068485
6	C	-0.097555
7	C	-0.123714
8	H	0.228541
9	H	0.230576
10	H	0.236512
11	H	0.225996
12	H	0.218772
13	Br	0.070830
14	H	0.275643
15	H	0.275643

Molecular Orbitals

Display Range		- / 298
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	1	-483.07547 Hartree
2	-	1	-62.03758 Hartree
3	-	1	-56.55832 Hartree
4	-	1	-56.55471 Hartree
5	-	1	-56.55416 Hartree
6	-	1	-10.44786 Hartree
7	-	1	-10.43164 Hartree
8	-	1	-10.42875 Hartree
9	-	1	-10.41652 Hartree
10	-	1	-10.40945 Hartree
11	-	1	-10.39797 Hartree
12	-	1	-10.39733 Hartree
13	-	1	-8.74914 Hartree
14	-	1	-6.70321 Hartree
15	-	1	-6.69099 Hartree
16	-	1	-6.68901 Hartree
17	-	1	-2.81887 Hartree
18	-	1	-2.81577 Hartree
19	-	1	-2.81434 Hartree
20	-	1	-2.80445 Hartree
21	-	1	-2.80440 Hartree
22	-	1	-1.07672 Hartree
23	-	1	-1.00771 Hartree
24	-	1	-0.96006 Hartree
25	-	1	-0.94561 Hartree
26	-	1	-0.86533 Hartree
27	-	1	-0.81390 Hartree
28	-	1	-0.78532 Hartree
29	-	1	-0.71667 Hartree
30	-	1	-0.66831 Hartree
31	-	1	-0.65887 Hartree
32	-	1	-0.65017 Hartree
33	-	1	-0.62904 Hartree
34	-	1	-0.62244 Hartree
35	-	1	-0.57182 Hartree
36	-	1	-0.56794 Hartree
37	-	1	-0.55860 Hartree
38	-	1	-0.53960 Hartree
39	-	1	-0.47107 Hartree
40	-	1	-0.46386 Hartree
41	-	1	-0.44488 Hartree
42	-	1	-0.44176 Hartree
43	-	0	-0.23729 Hartree
44	-	0	-0.20423 Hartree
45	-	0	-0.16218 Hartree
46	-	0	-0.07829 Hartree
47	-	0	-0.07295 Hartree
48	-	0	-0.05936 Hartree
49	-	0	-0.02558 Hartree
50	-	0	-0.01758 Hartree
51	-	0	-0.00467 Hartree
52	-	0	0.01054 Hartree
53	-	0	0.01328 Hartree
54	-	0	0.03448 Hartree
55	-	0	0.08657 Hartree
56	-	0	0.10304 Hartree
57	-	0	0.11528 Hartree
58	-	0	0.13124 Hartree
59	-	0	0.15631 Hartree
60	-	0	0.25081 Hartree
61	-	0	0.26056 Hartree
62	-	0	0.27826 Hartree
63	-	0	0.29885 Hartree
64	-	0	0.30299 Hartree
65	-	0	0.32418 Hartree
66	-	0	0.32859 Hartree
67	-	0	0.33576 Hartree
68	-	0	0.34891 Hartree
69	-	0	0.35053 Hartree
70	-	0	0.35712 Hartree
71	-	0	0.37693 Hartree
72	-	0	0.39760 Hartree
73	-	0	0.39767 Hartree
74	-	0	0.41299 Hartree
75	-	0	0.41696 Hartree
76	-	0	0.41710 Hartree
77	-	0	0.43188 Hartree
78	-	0	0.45943 Hartree
79	-	0	0.47024 Hartree
80	-	0	0.48318 Hartree
81	-	0	0.55566 Hartree
82	-	0	0.57350 Hartree
83	-	0	0.62947 Hartree
84	-	0	0.64502 Hartree
85	-	0	0.65074 Hartree
86	-	0	0.66407 Hartree
87	-	0	0.67658 Hartree
88	-	0	0.68714 Hartree
89	-	0	0.69174 Hartree
90	-	0	0.70411 Hartree
91	-	0	0.73659 Hartree
92	-	0	0.75686 Hartree
93	-	0	0.79244 Hartree
94	-	0	0.80044 Hartree
95	-	0	0.81887 Hartree
96	-	0	0.89782 Hartree
97	-	0	0.93147 Hartree
98	-	0	0.94534 Hartree
99	-	0	0.98066 Hartree
100	-	0	1.00243 Hartree
101	-	0	1.03169 Hartree
102	-	0	1.21187 Hartree
103	-	0	1.21691 Hartree
104	-	0	1.23915 Hartree
105	-	0	1.24189 Hartree
106	-	0	1.26162 Hartree
107	-	0	1.27971 Hartree
108	-	0	1.29195 Hartree
109	-	0	1.32818 Hartree
110	-	0	1.42182 Hartree
111	-	0	1.56487 Hartree
112	-	0	1.57077 Hartree
113	-	0	1.64335 Hartree
114	-	0	1.68116 Hartree
115	-	0	1.68870 Hartree
116	-	0	1.69893 Hartree
117	-	0	1.70950 Hartree
118	-	0	1.76024 Hartree
119	-	0	1.81297 Hartree
120	-	0	1.84040 Hartree
121	-	0	1.89273 Hartree
122	-	0	1.89352 Hartree
123	-	0	1.93433 Hartree
124	-	0	1.95926 Hartree
125	-	0	1.99596 Hartree
126	-	0	2.04665 Hartree
127	-	0	2.08273 Hartree
128	-	0	2.10592 Hartree
129	-	0	2.13338 Hartree
130	-	0	2.17972 Hartree
131	-	0	2.35133 Hartree
132	-	0	2.37779 Hartree
133	-	0	2.41062 Hartree
134	-	0	2.47636 Hartree
135	-	0	2.51650 Hartree
136	-	0	2.52889 Hartree
137	-	0	2.53939 Hartree
138	-	0	2.64588 Hartree
139	-	0	2.82711 Hartree
140	-	0	3.15940 Hartree
141	-	0	3.85169 Hartree
142	-	0	3.87656 Hartree
143	-	0	3.91216 Hartree
144	-	0	4.01233 Hartree
145	-	0	4.11282 Hartree
146	-	0	4.17113 Hartree
147	-	0	4.46360 Hartree
148	-	0	8.45985 Hartree
149	-	0	72.98548 Hartree
150	-	1	-483.07519 Hartree
151	-	1	-62.03742 Hartree
152	-	1	-56.55820 Hartree
153	-	1	-56.55409 Hartree
154	-	1	-56.55404 Hartree
155	-	1	-10.44339 Hartree
156	-	1	-10.43149 Hartree
157	-	1	-10.42354 Hartree
158	-	1	-10.41429 Hartree
159	-	1	-10.40837 Hartree
160	-	1	-10.39837 Hartree
161	-	1	-10.39818 Hartree
162	-	1	-8.74871 Hartree
163	-	1	-6.70300 Hartree
164	-	1	-6.68980 Hartree
165	-	1	-6.68881 Hartree
166	-	1	-2.81854 Hartree
167	-	1	-2.81511 Hartree
168	-	1	-2.81421 Hartree
169	-	1	-2.80379 Hartree
170	-	1	-2.80377 Hartree
171	-	1	-1.06796 Hartree
172	-	1	-1.00090 Hartree
173	-	1	-0.95717 Hartree
174	-	1	-0.93641 Hartree
175	-	1	-0.85907 Hartree
176	-	1	-0.80859 Hartree
177	-	1	-0.77940 Hartree
178	-	1	-0.71382 Hartree
179	-	1	-0.66494 Hartree
180	-	1	-0.65526 Hartree
181	-	1	-0.63641 Hartree
182	-	1	-0.62852 Hartree
183	-	1	-0.61851 Hartree
184	-	1	-0.56579 Hartree
185	-	1	-0.55702 Hartree
186	-	1	-0.54828 Hartree
187	-	1	-0.53689 Hartree
188	-	1	-0.45931 Hartree
189	-	1	-0.44296 Hartree
190	-	1	-0.43519 Hartree
191	-	0	-0.38422 Hartree
192	-	0	-0.20534 Hartree
193	-	0	-0.19284 Hartree
194	-	0	-0.16079 Hartree
195	-	0	-0.07702 Hartree
196	-	0	-0.05880 Hartree
197	-	0	-0.05720 Hartree
198	-	0	-0.02474 Hartree
199	-	0	-0.01399 Hartree
200	-	0	0.00495 Hartree
201	-	0	0.01195 Hartree
202	-	0	0.01729 Hartree
203	-	0	0.04082 Hartree
204	-	0	0.08968 Hartree
205	-	0	0.10562 Hartree
206	-	0	0.11765 Hartree
207	-	0	0.13409 Hartree
208	-	0	0.15818 Hartree
209	-	0	0.25282 Hartree
210	-	0	0.26555 Hartree
211	-	0	0.28357 Hartree
212	-	0	0.30475 Hartree
213	-	0	0.30706 Hartree
214	-	0	0.32693 Hartree
215	-	0	0.33792 Hartree
216	-	0	0.33819 Hartree
217	-	0	0.35365 Hartree
218	-	0	0.35394 Hartree
219	-	0	0.36253 Hartree
220	-	0	0.37957 Hartree
221	-	0	0.39969 Hartree
222	-	0	0.40774 Hartree
223	-	0	0.41501 Hartree
224	-	0	0.42286 Hartree
225	-	0	0.42678 Hartree
226	-	0	0.43485 Hartree
227	-	0	0.46120 Hartree
228	-	0	0.48009 Hartree
229	-	0	0.49195 Hartree
230	-	0	0.56397 Hartree
231	-	0	0.57606 Hartree
232	-	0	0.63203 Hartree
233	-	0	0.64729 Hartree
234	-	0	0.65650 Hartree
235	-	0	0.66493 Hartree
236	-	0	0.67984 Hartree
237	-	0	0.69332 Hartree
238	-	0	0.69692 Hartree
239	-	0	0.70779 Hartree
240	-	0	0.73886 Hartree
241	-	0	0.75894 Hartree
242	-	0	0.79594 Hartree
243	-	0	0.80419 Hartree
244	-	0	0.82089 Hartree
245	-	0	0.90342 Hartree
246	-	0	0.93333 Hartree
247	-	0	0.94955 Hartree
248	-	0	0.98231 Hartree
249	-	0	1.00513 Hartree
250	-	0	1.04438 Hartree
251	-	0	1.21988 Hartree
252	-	0	1.22067 Hartree
253	-	0	1.24601 Hartree
254	-	0	1.25018 Hartree
255	-	0	1.27469 Hartree
256	-	0	1.28890 Hartree
257	-	0	1.30050 Hartree
258	-	0	1.33428 Hartree
259	-	0	1.42371 Hartree
260	-	0	1.57180 Hartree
261	-	0	1.57451 Hartree
262	-	0	1.64881 Hartree
263	-	0	1.68720 Hartree
264	-	0	1.69501 Hartree
265	-	0	1.70241 Hartree
266	-	0	1.71422 Hartree
267	-	0	1.76200 Hartree
268	-	0	1.81864 Hartree
269	-	0	1.84545 Hartree
270	-	0	1.90354 Hartree
271	-	0	1.90520 Hartree
272	-	0	1.94371 Hartree
273	-	0	1.96700 Hartree
274	-	0	2.00965 Hartree
275	-	0	2.04870 Hartree
276	-	0	2.09552 Hartree
277	-	0	2.11142 Hartree
278	-	0	2.13548 Hartree
279	-	0	2.19063 Hartree
280	-	0	2.36669 Hartree
281	-	0	2.38088 Hartree
282	-	0	2.42205 Hartree
283	-	0	2.48088 Hartree
284	-	0	2.51879 Hartree
285	-	0	2.53120 Hartree
286	-	0	2.54088 Hartree
287	-	0	2.65450 Hartree
288	-	0	2.82933 Hartree
289	-	0	3.16208 Hartree
290	-	0	3.85771 Hartree
291	-	0	3.88584 Hartree
292	-	0	3.91393 Hartree
293	-	0	4.01520 Hartree
294	-	0	4.11454 Hartree
295	-	0	4.17891 Hartree
296	-	0	4.46950 Hartree
297	-	0	8.46091 Hartree
298	-	0	72.98614 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.29924
2	C	-0.08860
3	C	-0.14557
4	C	-0.08731
5	C	-0.19281
6	C	-0.11677
7	C	-0.10728
8	H	0.14312
9	H	0.14278
10	H	0.14305
11	H	0.14256
12	H	0.13928
13	Br	0.03349
14	H	0.14664
15	H	0.14664

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.29344
2	C	0.21248
3	C	0.00799
4	C	-0.14737
5	C	0.16181
6	C	-0.03165
7	C	-0.11174
8	H	0.14266
9	H	0.14012
10	H	0.13293
11	H	0.14381
12	H	0.13447
13	Br	0.14565
14	H	0.18114
15	H	0.18114

Natural Atomic Orbitals

Display Range		- / 149
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	0.999505212	-10.311362201 Hartree
2	C1 Val(2S)	0.562094958	-0.520484499 Hartree
3	C1 Ryd(3S)	0.000542095	1.057697705 Hartree
4	C1 Ryd(4S)	0.000005357	3.993319137 Hartree
5	C1 Val(2p)	0.576851538	-0.312876062 Hartree
6	C1 Ryd(3p)	0.002225301	0.384711390 Hartree
7	C1 Val(2p)	0.498443027	-0.369336186 Hartree
8	C1 Ryd(3p)	0.002343791	0.531209624 Hartree
9	C1 Val(2p)	0.653584559	-0.328888404 Hartree
10	C1 Ryd(3p)	0.001038750	0.479770869 Hartree
11	C1 Ryd(3d)	0.000494220	1.920143628 Hartree
12	C1 Ryd(3d)	0.000671479	1.931361622 Hartree
13	C1 Ryd(3d)	0.000506781	1.612730885 Hartree
14	C1 Ryd(3d)	0.000499173	1.895769557 Hartree
15	C1 Ryd(3d)	0.000436214	1.835713340 Hartree
16	C2 Cor(1S)	0.999527258	-10.300789363 Hartree
17	C2 Val(2S)	0.467557300	-0.409984173 Hartree
18	C2 Ryd(3S)	0.000411316	0.804286870 Hartree
19	C2 Ryd(4S)	0.000025289	3.988893257 Hartree
20	C2 Val(2p)	0.542832323	-0.275139352 Hartree
21	C2 Ryd(3p)	0.002001669	0.853240941 Hartree
22	C2 Val(2p)	0.533521418	-0.275312109 Hartree
23	C2 Ryd(3p)	0.002364548	0.774905006 Hartree
24	C2 Val(2p)	0.537632179	-0.347214784 Hartree
25	C2 Ryd(3p)	0.001060822	0.471077270 Hartree
26	C2 Ryd(3d)	0.000390756	2.181890894 Hartree
27	C2 Ryd(3d)	0.000408170	1.682020638 Hartree
28	C2 Ryd(3d)	0.000325982	1.658763196 Hartree
29	C2 Ryd(3d)	0.000425811	2.218472905 Hartree
30	C2 Ryd(3d)	0.000111296	2.057563814 Hartree
31	C3 Cor(1S)	0.999529930	-10.271422403 Hartree
32	C3 Val(2S)	0.495277875	-0.402804064 Hartree
33	C3 Ryd(3S)	0.000359752	0.917472653 Hartree
34	C3 Ryd(4S)	0.000020394	3.886822631 Hartree
35	C3 Val(2p)	0.606058849	-0.270052492 Hartree
36	C3 Ryd(3p)	0.002710623	0.895372690 Hartree
37	C3 Val(2p)	0.522746022	-0.248346192 Hartree
38	C3 Ryd(3p)	0.001979891	0.581945878 Hartree
39	C3 Val(2p)	0.515229037	-0.328587173 Hartree
40	C3 Ryd(3p)	0.000203926	0.427886810 Hartree
41	C3 Ryd(3d)	0.000351254	2.203929248 Hartree
42	C3 Ryd(3d)	0.000218199	1.602549897 Hartree
43	C3 Ryd(3d)	0.000262993	1.695917717 Hartree
44	C3 Ryd(3d)	0.000451437	2.147414616 Hartree
45	C3 Ryd(3d)	0.000173618	2.065323473 Hartree
46	C4 Cor(1S)	0.999558577	-10.253077798 Hartree
47	C4 Val(2S)	0.490998656	-0.382676294 Hartree
48	C4 Ryd(3S)	0.000377184	1.005931821 Hartree
49	C4 Ryd(4S)	0.000013775	3.805206704 Hartree
50	C4 Val(2p)	0.523406519	-0.238777933 Hartree
51	C4 Ryd(3p)	0.002513401	0.513323582 Hartree
52	C4 Val(2p)	0.612387006	-0.258351157 Hartree
53	C4 Ryd(3p)	0.002982086	0.915170580 Hartree
54	C4 Val(2p)	0.453413402	-0.297074564 Hartree
55	C4 Ryd(3p)	0.000172202	0.433655991 Hartree
56	C4 Ryd(3d)	0.000341956	2.195950693 Hartree
57	C4 Ryd(3d)	0.000270191	1.735554965 Hartree
58	C4 Ryd(3d)	0.000254270	1.603266932 Hartree
59	C4 Ryd(3d)	0.000400335	2.163683271 Hartree
60	C4 Ryd(3d)	0.000215574	2.086665677 Hartree
61	C5 Cor(1S)	0.999590481	-10.289067000 Hartree
62	C5 Val(2S)	0.513462676	-0.431580440 Hartree
63	C5 Ryd(3S)	0.000244256	0.924229399 Hartree
64	C5 Ryd(4S)	0.000017514	3.855016301 Hartree
65	C5 Val(2p)	0.576356076	-0.257419687 Hartree
66	C5 Ryd(3p)	0.002415865	0.764594605 Hartree
67	C5 Val(2p)	0.551636791	-0.252535786 Hartree
68	C5 Ryd(3p)	0.002169954	0.673289950 Hartree
69	C5 Val(2p)	0.545150548	-0.344300099 Hartree
70	C5 Ryd(3p)	0.000233684	0.416303790 Hartree
71	C5 Ryd(3d)	0.000481390	2.131846189 Hartree
72	C5 Ryd(3d)	0.000247987	1.611004000 Hartree
73	C5 Ryd(3d)	0.000286924	1.632662703 Hartree
74	C5 Ryd(3d)	0.000380118	2.144655817 Hartree
75	C5 Ryd(3d)	0.000132965	2.019304735 Hartree
76	C6 Cor(1S)	0.999566225	-10.266686546 Hartree
77	C6 Val(2S)	0.498720633	-0.399291683 Hartree
78	C6 Ryd(3S)	0.000317122	0.993423253 Hartree
79	C6 Ryd(4S)	0.000018191	3.810066170 Hartree
80	C6 Val(2p)	0.604304090	-0.257484603 Hartree
81	C6 Ryd(3p)	0.002938957	0.871470089 Hartree
82	C6 Val(2p)	0.527649258	-0.241822878 Hartree
83	C6 Ryd(3p)	0.002278769	0.568367292 Hartree
84	C6 Val(2p)	0.479289235	-0.313157939 Hartree
85	C6 Ryd(3p)	0.000182005	0.428005496 Hartree
86	C6 Ryd(3d)	0.000360800	2.171670591 Hartree
87	C6 Ryd(3d)	0.000233116	1.605476521 Hartree
88	C6 Ryd(3d)	0.000298511	1.698507868 Hartree
89	C6 Ryd(3d)	0.000431321	2.160206354 Hartree
90	C6 Ryd(3d)	0.000186175	2.059873957 Hartree
91	C7 Cor(1S)	0.999518477	-10.249644994 Hartree
92	C7 Val(2S)	0.487296831	-0.376950246 Hartree
93	C7 Ryd(3S)	0.000375578	0.967676040 Hartree
94	C7 Ryd(4S)	0.000021069	3.856321583 Hartree
95	C7 Val(2p)	0.521261289	-0.237479742 Hartree
96	C7 Ryd(3p)	0.002304551	0.539319433 Hartree
97	C7 Val(2p)	0.616888930	-0.264230009 Hartree
98	C7 Ryd(3p)	0.002810175	0.931094115 Hartree
99	C7 Val(2p)	0.475041236	-0.303216930 Hartree
100	C7 Ryd(3p)	0.000335981	0.435809026 Hartree
101	C7 Ryd(3d)	0.000324677	2.228715921 Hartree
102	C7 Ryd(3d)	0.000234590	1.739128613 Hartree
103	C7 Ryd(3d)	0.000243817	1.609251686 Hartree
104	C7 Ryd(3d)	0.000419094	2.174271749 Hartree
105	C7 Ryd(3d)	0.000201034	2.106572748 Hartree
106	H8 Val(1S)	0.356097849	-0.063021895 Hartree
107	H8 Ryd(2S)	0.000778206	0.431861633 Hartree
108	H9 Val(1S)	0.356902408	-0.062008649 Hartree
109	H9 Ryd(2S)	0.000313819	0.394904568 Hartree
110	H10 Val(1S)	0.356625485	-0.070853232 Hartree
111	H10 Ryd(2S)	0.000319853	0.390900805 Hartree
112	H11 Val(1S)	0.357135823	-0.058289182 Hartree
113	H11 Ryd(2S)	0.000302000	0.395749984 Hartree
114	H12 Val(1S)	0.360290065	-0.080712420 Hartree
115	H12 Ryd(2S)	0.000429879	0.395014551 Hartree
116	Br13 Cor(1S)	1.000000000	-476.911581407 Hartree
117	Br13 Cor(2S)	0.999982456	-67.931672222 Hartree
118	Br13 Cor(3S)	0.999937103	-8.684011837 Hartree
119	Br13 Val(4S)	0.941868159	-1.153437258 Hartree
120	Br13 Ryd(5S)	0.001573489	0.301271582 Hartree
121	Br13 Ryd(6S)	0.000008432	1.396504377 Hartree
122	Br13 Ryd(8S)	0.000000411	51.520051172 Hartree
123	Br13 Ryd(7S)	0.000000145	29.768210724 Hartree
124	Br13 Cor(2p)	0.999997729	-56.548801295 Hartree
125	Br13 Cor(3p)	0.999994090	-6.688993962 Hartree
126	Br13 Val(4p)	0.977728532	-0.446014446 Hartree
127	Br13 Ryd(5p)	0.000522152	0.429590100 Hartree
128	Br13 Cor(2p)	0.999992971	-56.552478894 Hartree
129	Br13 Cor(3p)	0.999950028	-6.699886699 Hartree
130	Br13 Val(4p)	0.549568768	-0.394457239 Hartree
131	Br13 Ryd(5p)	0.002001749	0.392781746 Hartree
132	Br13 Cor(2p)	0.999999451	-56.549437521 Hartree
133	Br13 Cor(3p)	0.999995454	-6.690899015 Hartree
134	Br13 Val(4p)	0.989791497	-0.451963609 Hartree
135	Br13 Ryd(5p)	0.000647957	0.379094892 Hartree
136	Br13 Cor(3d)	0.999977301	-2.814213899 Hartree
137	Br13 Ryd(4d)	0.000724131	0.525282275 Hartree
138	Br13 Cor(3d)	0.999999330	-2.804527053 Hartree
139	Br13 Ryd(4d)	0.000098050	0.324817848 Hartree
140	Br13 Cor(3d)	0.999984603	-2.815572805 Hartree
141	Br13 Ryd(4d)	0.000769459	0.498851938 Hartree
142	Br13 Cor(3d)	0.999904990	-2.814030907 Hartree
143	Br13 Ryd(4d)	0.001118405	0.792364476 Hartree
144	Br13 Cor(3d)	0.999965415	-2.808597573 Hartree
145	Br13 Ryd(4d)	0.000407991	0.551810978 Hartree
146	H14 Val(1S)	0.352610735	-0.094593838 Hartree
147	H14 Ryd(2S)	0.000748202	0.453796770 Hartree
148	H15 Val(1S)	0.352610735	-0.094593838 Hartree
149	H15 Ryd(2S)	0.000748202	0.453796770 Hartree

Natural Hybrid Orbitals

Display Range		- / 298
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(30.90%)p2.23(69.05%)d0.00(0.05%)	0.494665210	-0.318095259 Hartree
2	BD(1)C2(C1) 2s(32.53%)p2.07(67.44%)d0.00(0.03%)	0.513829976	-0.335310910 Hartree
3	BD(1)C1(Br13) 1s(18.61%)p4.37(81.29%)d0.01(0.10%)	0.508775493	-0.449790644 Hartree
4	BD(1)Br13(C1) 13s(11.40%)p7.75(88.31%)d0.03(0.29%)	0.494061243	-0.427619035 Hartree
5	BD(1)C1(H14) 1s(25.28%)p2.95(74.65%)d0.00(0.07%)	0.645025998	-0.372312678 Hartree
6	BD(1)H14(C1) 14s(100.00%)	0.352605808	-0.093328248 Hartree
7	BD(1)C1(H15) 1s(25.28%)p2.95(74.65%)d0.00(0.07%)	0.645025998	-0.372312678 Hartree
8	BD(1)H15(C1) 15s(100.00%)	0.352605808	-0.093328248 Hartree
9	BD(1)C2(C3) 2s(32.45%)p2.08(67.51%)d0.00(0.04%)	0.512962008	-0.315675496 Hartree
10	BD(1)C3(C2) 3s(32.36%)p2.09(67.60%)d0.00(0.04%)	0.485339272	-0.285818225 Hartree
11	BD(1)C2(C7) 2s(34.99%)p1.86(64.98%)d0.00(0.03%)	0.517846976	-0.304429136 Hartree
12	BD(1)C7(C2) 7s(32.61%)p2.06(67.34%)d0.00(0.05%)	0.483408938	-0.259753679 Hartree
13	BD(1)C3(C4) 3s(36.63%)p1.73(63.33%)d0.00(0.04%)	0.504565295	-0.262691978 Hartree
14	BD(1)C4(C3) 4s(35.00%)p1.86(64.95%)d0.00(0.04%)	0.493293991	-0.247944834 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.515390853	-0.327683166 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.453611634	-0.296065800 Hartree
17	BD(1)C3(H12) 3s(30.97%)p2.23(68.99%)d0.00(0.05%)	0.636111146	-0.356875801 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.360288677	-0.079246129 Hartree
19	BD(1)C4(C5) 4s(33.20%)p2.01(66.75%)d0.00(0.04%)	0.497339894	-0.270177548 Hartree
20	BD(1)C5(C4) 5s(35.19%)p1.84(64.77%)d0.00(0.04%)	0.501844714	-0.278008064 Hartree
21	BD(1)C4(H11) 4s(31.77%)p2.15(68.18%)d0.00(0.05%)	0.638655380	-0.342239584 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.357134735	-0.057430755 Hartree
23	BD(1)C5(C6) 5s(33.92%)p1.95(66.04%)d0.00(0.04%)	0.501697101	-0.289620789 Hartree
24	BD(1)C6(C5) 6s(32.70%)p2.06(67.25%)d0.00(0.04%)	0.497700383	-0.284071662 Hartree
25	BD(1)C5(H10) 5s(30.86%)p2.24(69.09%)d0.00(0.05%)	0.640067393	-0.358181679 Hartree
26	BD(1)H10(C5) 10s(100.00%)	0.356624929	-0.069015678 Hartree
27	BD(1)C6(C7) 6s(35.97%)p1.78(63.99%)d0.00(0.04%)	0.496027924	-0.249477037 Hartree
28	BD(1)C7(C6) 7s(35.57%)p1.81(64.39%)d0.00(0.04%)	0.502327283	-0.255087840 Hartree
29	BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.479488545	-0.312558718 Hartree
30	BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.475237742	-0.302057956 Hartree
31	BD(1)C6(H9) 6s(31.30%)p2.19(68.65%)d0.00(0.05%)	0.639278378	-0.347163429 Hartree
32	BD(1)H9(C6) 9s(100.00%)	0.356901201	-0.060792456 Hartree
33	BD(1)C7(H8) 7s(31.78%)p2.14(68.17%)d0.00(0.04%)	0.641827362	-0.346130549 Hartree
34	BD(1)H8(C7) 8s(100.00%)	0.356091970	-0.060747426 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	0.999505169	-10.311249699 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	0.999526835	-10.301190063 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	0.999531022	-10.271743088 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	0.999560299	-10.253450126 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	0.999591208	-10.289402370 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	0.999567556	-10.267037205 Hartree
41	CR(1)C7 s(100.00%)p0.00(0.00%)	0.999520002	-10.250104014 Hartree
42	CR(1)Br13 s(100.00%)	1.000000000	-476.911581420 Hartree
43	CR(2)Br13 s(100.00%)	0.999982419	-67.931882805 Hartree
44	CR(3)Br13 s(100.00%)p0.00(0.00%)	0.999936895	-8.684115030 Hartree
45	CR(4)Br13 s(0.00%)p1.00(100.00%)	0.999997727	-56.548795607 Hartree
46	CR(5)Br13 s(0.00%)p1.00(100.00%)	0.999994070	-6.689017834 Hartree
47	CR(6)Br13 s(0.00%)p1.00(100.00%)	0.999992964	-56.552479283 Hartree
48	CR(7)Br13 s(0.00%)p1.00(100.00%)	0.999950235	-6.699840177 Hartree
49	CR(8)Br13 s(0.00%)p1.00(100.00%)	0.999999451	-56.549437648 Hartree
50	CR(9)Br13 s(0.00%)p1.00(100.00%)	0.999995445	-6.690914905 Hartree
51	CR(10)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999977134	-2.814214479 Hartree
52	CR(11)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999999330	-2.804527051 Hartree
53	CR(12)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999984477	-2.815573215 Hartree
54	CR(13)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999905186	-2.814031056 Hartree
55	CR(14)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999965398	-2.808597546 Hartree
56	LP*(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.537747938	-0.347204154 Hartree
57	LP(1)C5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.545416309	-0.344625637 Hartree
58	LP(1)Br13 s(88.78%)p0.13(11.22%)d0.00(0.00%)	0.998139800	-1.105281948 Hartree
59	LP(2)Br13 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.990459587	-0.452106028 Hartree
60	LP(3)Br13 s(0.07%)p99.99(99.89%)d0.55(0.04%)	0.982514783	-0.447426406 Hartree
61	RY*(1)C1 s(4.14%)p20.57(85.18%)d2.58(10.68%)	0.002398312	0.606688793 Hartree
62	RY*(2)C1 s(3.09%)p29.72(91.89%)d1.62(5.01%)	0.001987543	0.591574724 Hartree
63	RY*(3)C1 s(0.00%)p1.00(72.56%)d0.38(27.44%)	0.001426296	0.734368001 Hartree
64	RY*(4)C1 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000227670	1.977338624 Hartree
65	RY*(5)C1 s(34.54%)p0.42(14.41%)d1.48(51.05%)	0.000123691	1.427541039 Hartree
66	RY*(6)C1 s(36.09%)p0.03(0.99%)d1.74(62.92%)	0.000055525	1.620198211 Hartree
67	RY*(7)C1 s(99.42%)p0.00(0.03%)d0.01(0.55%)	0.000002874	3.981744876 Hartree
68	RY*(8)C1 s(0.00%)p1.00(26.97%)d2.71(73.03%)	0.000007124	1.306794386 Hartree
69	RY*(9)C1 s(21.11%)p0.36(7.58%)d3.38(71.31%)	0.000009318	1.572932222 Hartree
70	RY*(10)C1 s(1.54%)p0.12(0.18%)d63.93(98.28%)	0.000006234	1.804060485 Hartree
71	RY*(1)C2 s(4.60%)p19.42(89.37%)d1.31(6.02%)	0.002633739	1.017209715 Hartree
72	RY*(2)C2 s(0.18%)p99.99(95.51%)d23.58(4.31%)	0.001856447	0.805192841 Hartree
73	RY*(3)C2 s(0.00%)p1.00(84.67%)d0.18(15.33%)	0.001224499	0.649379071 Hartree
74	RY*(4)C2 s(0.00%)p1.00(1.86%)d52.72(98.14%)	0.000373773	1.646081298 Hartree
75	RY*(5)C2 s(85.94%)p0.04(3.32%)d0.13(10.75%)	0.000311669	0.969619638 Hartree
76	RY*(6)C2 s(8.13%)p0.45(3.65%)d10.85(88.22%)	0.000114380	2.031423777 Hartree
77	RY*(7)C2 s(0.00%)p1.00(13.49%)d6.41(86.51%)	0.000080942	1.516390105 Hartree
78	RY*(8)C2 s(13.65%)p0.54(7.39%)d5.79(78.96%)	0.000053955	2.260626550 Hartree
79	RY*(9)C2 s(87.35%)p0.01(0.65%)d0.14(12.00%)	0.000018773	3.731433873 Hartree
80	RY*(10)C2 s(0.18%)p1.05(0.19%)d99.99(99.64%)	0.000014226	2.059127902 Hartree
81	RY*(1)C3 s(0.14%)p99.99(92.74%)d52.51(7.12%)	0.002535352	1.045025275 Hartree
82	RY*(2)C3 s(1.36%)p69.68(95.08%)d2.61(3.56%)	0.001338819	0.626185802 Hartree
83	RY*(3)C3 s(0.00%)p1.00(27.43%)d2.65(72.57%)	0.000349742	1.351508616 Hartree
84	RY*(4)C3 s(0.00%)p1.00(61.13%)d0.64(38.87%)	0.000172175	0.890406192 Hartree
85	RY*(5)C3 s(95.81%)p0.02(2.07%)d0.02(2.12%)	0.000159189	0.840197819 Hartree
86	RY*(6)C3 s(8.63%)p0.29(2.46%)d10.31(88.91%)	0.000046006	2.198005244 Hartree
87	RY*(7)C3 s(93.15%)p0.01(0.48%)d0.07(6.37%)	0.000011644	3.857992050 Hartree
88	RY*(8)C3 s(0.37%)p18.75(6.92%)d99.99(92.72%)	0.000012209	2.036199901 Hartree
89	RY*(9)C3 s(0.00%)p1.00(11.49%)d7.70(88.51%)	0.000001384	1.483535609 Hartree
90	RY*(10)C3 s(0.59%)p0.57(0.33%)d99.99(99.08%)	0.000009692	2.079179038 Hartree
91	RY*(1)C4 s(0.20%)p99.99(92.84%)d35.29(6.96%)	0.002577813	1.063081865 Hartree
92	RY*(2)C4 s(0.34%)p99.99(98.62%)d3.04(1.04%)	0.001565935	0.514029922 Hartree
93	RY*(3)C4 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000319823	1.737903371 Hartree
94	RY*(4)C4 s(0.00%)p1.00(90.02%)d0.11(9.98%)	0.000178175	0.521334314 Hartree
95	RY*(5)C4 s(94.95%)p0.00(0.23%)d0.05(4.82%)	0.000126603	0.994109015 Hartree
96	RY*(6)C4 s(2.03%)p0.62(1.26%)d47.56(96.71%)	0.000046067	2.136549815 Hartree
97	RY*(7)C4 s(99.97%)p0.00(0.02%)d0.00(0.01%)	0.000013020	3.869396117 Hartree
98	RY*(8)C4 s(0.00%)p1.00(9.78%)d9.23(90.22%)	0.000000434	1.512231439 Hartree
99	RY*(9)C4 s(2.42%)p2.93(7.11%)d37.32(90.47%)	0.000008715	1.992813942 Hartree
100	RY*(10)C4 s(0.11%)p0.39(0.04%)d99.99(99.85%)	0.000007353	2.096880562 Hartree
101	RY*(1)C5 s(0.59%)p99.99(90.75%)d14.72(8.67%)	0.002333231	1.090815698 Hartree
102	RY*(2)C5 s(0.02%)p99.99(97.80%)d99.99(2.19%)	0.001157406	0.545891948 Hartree
103	RY*(3)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000313327	1.693216066 Hartree
104	RY*(4)C5 s(0.00%)p1.00(85.56%)d0.17(14.44%)	0.000189283	0.546953634 Hartree
105	RY*(5)C5 s(89.90%)p0.00(0.12%)d0.11(9.99%)	0.000105676	0.880146770 Hartree
106	RY*(6)C5 s(1.00%)p2.18(2.18%)d96.95(96.82%)	0.000058270	2.089183117 Hartree
107	RY*(7)C5 s(51.16%)p0.01(0.66%)d0.94(48.18%)	0.000024423	3.053022987 Hartree
108	RY*(8)C5 s(8.77%)p0.98(8.55%)d9.43(82.68%)	0.000007035	1.948263893 Hartree
109	RY*(9)C5 s(0.00%)p1.00(14.48%)d5.91(85.52%)	0.000000225	1.420126332 Hartree
110	RY*(10)C5 s(48.60%)p0.00(0.04%)d1.06(51.35%)	0.000001632	2.890222575 Hartree
111	RY*(1)C6 s(0.45%)p99.99(92.30%)d16.00(7.25%)	0.002574691	1.071778660 Hartree
112	RY*(2)C6 s(0.10%)p99.99(98.57%)d13.27(1.33%)	0.001410162	0.530564975 Hartree
113	RY*(3)C6 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000337387	1.724213122 Hartree
114	RY*(4)C6 s(0.00%)p1.00(88.53%)d0.13(11.47%)	0.000175671	0.529758293 Hartree
115	RY*(5)C6 s(93.22%)p0.00(0.09%)d0.07(6.69%)	0.000126273	0.938492363 Hartree
116	RY*(6)C6 s(3.49%)p0.44(1.53%)d27.24(94.99%)	0.000052918	2.114712008 Hartree
117	RY*(7)C6 s(98.63%)p0.00(0.10%)d0.01(1.27%)	0.000014327	3.922513870 Hartree
118	RY*(8)C6 s(0.00%)p1.00(11.40%)d7.77(88.60%)	0.000001265	1.477419249 Hartree
119	RY*(9)C6 s(3.76%)p1.98(7.44%)d23.59(88.80%)	0.000009766	1.960841085 Hartree
120	RY*(10)C6 s(0.37%)p0.23(0.08%)d99.99(99.54%)	0.000009162	2.078638368 Hartree
121	RY*(1)C7 s(0.02%)p99.99(93.37%)d99.99(6.61%)	0.002536429	1.042102971 Hartree
122	RY*(2)C7 s(0.05%)p99.99(98.37%)d30.18(1.57%)	0.001580181	0.572479506 Hartree
123	RY*(3)C7 s(0.00%)p1.00(90.12%)d0.11(9.88%)	0.000351449	0.544393381 Hartree
124	RY*(4)C7 s(0.00%)p1.00(6.75%)d13.81(93.25%)	0.000260026	1.651428639 Hartree
125	RY*(5)C7 s(91.46%)p0.00(0.25%)d0.09(8.29%)	0.000144350	0.968494206 Hartree
126	RY*(6)C7 s(4.01%)p0.34(1.37%)d23.62(94.63%)	0.000041751	2.132524099 Hartree
127	RY*(7)C7 s(79.76%)p0.00(0.33%)d0.25(19.90%)	0.000021821	3.701882375 Hartree
128	RY*(8)C7 s(0.00%)p1.00(3.18%)d30.43(96.82%)	0.000006408	1.587208330 Hartree
129	RY*(9)C7 s(11.59%)p0.54(6.30%)d7.08(82.11%)	0.000008662	2.057077577 Hartree
130	RY*(10)C7 s(13.14%)p0.01(0.11%)d6.60(86.75%)	0.000004925	2.312181944 Hartree
131	RY*(1)H8 s(100.00%)	0.000784085	0.429587164 Hartree
132	RY*(1)H9 s(100.00%)	0.000315025	0.393688375 Hartree
133	RY*(1)H10 s(100.00%)	0.000320410	0.389063250 Hartree
134	RY*(1)H11 s(100.00%)	0.000303088	0.394891557 Hartree
135	RY*(1)H12 s(100.00%)	0.000431267	0.393548259 Hartree
136	RY*(1)Br13 s(0.00%)p1.00(48.89%)d1.05(51.11%)	0.000802612	0.364422123 Hartree
137	RY*(2)Br13 s(0.01%)p1.00(44.37%)d1.25(55.62%)	0.000579254	0.385576210 Hartree
138	RY*(3)Br13 s(34.38%)p1.34(46.02%)d0.57(19.60%)	0.000163229	0.357629743 Hartree
139	RY*(4)Br13 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000038433	0.343554748 Hartree
140	RY*(5)Br13 s(3.49%)p0.17(0.59%)d27.45(95.92%)	0.000021129	0.839309604 Hartree
141	RY*(6)Br13 s(26.58%)p2.02(53.77%)d0.74(19.65%)	0.000015081	0.387944451 Hartree
142	RY*(7)Br13 s(97.04%)p0.00(0.27%)d0.03(2.69%)	0.000005264	1.348502006 Hartree
143	RY*(8)Br13 s(39.17%)p0.00(0.18%)d1.55(60.65%)	0.000014523	0.725005095 Hartree
144	RY*(9)Br13 s(99.10%)p0.00(0.04%)d0.01(0.87%)	0.000000203	51.441479775 Hartree
145	RY*(10)Br13 s(0.00%)p1.00(51.09%)d0.96(48.91%)	0.000006464	0.494946651 Hartree
146	RY*(11)Br13 s(99.94%)p0.00(0.00%)d0.00(0.06%)	0.000000098	29.616999104 Hartree
147	RY*(12)Br13 s(0.03%)p99.99(55.37%)d99.99(44.60%)	0.000007811	0.562126433 Hartree
148	RY*(1)H14 s(100.00%)	0.000753129	0.452531179 Hartree
149	RY*(1)H15 s(100.00%)	0.000753129	0.452531179 Hartree
150	BD(1)C1(C2) 1s(30.90%)p2.23(69.05%)d0.00(0.05%)	0.501507801	-0.320784537 Hartree
151	BD(1)C2(C1) 2s(32.53%)p2.07(67.44%)d0.00(0.03%)	0.506606502	-0.322565453 Hartree
152	BD(1)C1(Br13) 1s(18.61%)p4.37(81.29%)d0.01(0.10%)	0.510672292	-0.449520912 Hartree
153	BD(1)Br13(C1) 13s(11.40%)p7.75(88.31%)d0.03(0.29%)	0.492266694	-0.425793004 Hartree
154	BD(1)C1(H14) 1s(25.28%)p2.95(74.65%)d0.00(0.07%)	0.637855305	-0.369902474 Hartree
155	BD(1)H14(C1) 14s(100.00%)	0.318362785	-0.075178594 Hartree
156	BD(1)C1(H15) 1s(25.28%)p2.95(74.65%)d0.00(0.07%)	0.637855305	-0.369902474 Hartree
157	BD(1)H15(C1) 15s(100.00%)	0.318362785	-0.075178594 Hartree
158	BD(1)C2(C3) 2s(32.45%)p2.08(67.51%)d0.00(0.04%)	0.509504716	-0.299497068 Hartree
159	BD(1)C3(C2) 3s(32.36%)p2.09(67.60%)d0.00(0.04%)	0.488342888	-0.277337429 Hartree
160	BD(1)C2(C7) 2s(34.99%)p1.86(64.98%)d0.00(0.03%)	0.511042198	-0.287867178 Hartree
161	BD(1)C7(C2) 7s(32.61%)p2.06(67.34%)d0.00(0.05%)	0.490113364	-0.259727838 Hartree
162	BD(1)C3(C4) 3s(36.63%)p1.73(63.33%)d0.00(0.04%)	0.500198667	-0.255825089 Hartree
163	BD(1)C4(C3) 4s(35.00%)p1.86(64.95%)d0.00(0.04%)	0.497699405	-0.252248603 Hartree
164	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.368102506	-0.295209575 Hartree
165	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.499514323	-0.306850998 Hartree
166	BD(1)C3(H12) 3s(30.97%)p2.23(68.99%)d0.00(0.05%)	0.631500609	-0.349348507 Hartree
167	BD(1)H12(C3) 12s(100.00%)	0.365075378	-0.081542099 Hartree
168	BD(1)C4(C5) 4s(33.20%)p2.01(66.75%)d0.00(0.04%)	0.506048737	-0.273351602 Hartree
169	BD(1)C5(C4) 5s(35.19%)p1.84(64.77%)d0.00(0.04%)	0.493002833	-0.259801354 Hartree
170	BD(1)C4(H11) 4s(31.77%)p2.15(68.18%)d0.00(0.05%)	0.640132228	-0.344354998 Hartree
171	BD(1)H11(C4) 11s(100.00%)	0.355869477	-0.056901296 Hartree
172	BD(1)C5(C6) 5s(33.92%)p1.95(66.04%)d0.00(0.04%)	0.495577787	-0.270549649 Hartree
173	BD(1)C6(C5) 6s(32.70%)p2.06(67.25%)d0.00(0.04%)	0.503602736	-0.279157176 Hartree
174	BD(1)C5(H10) 5s(30.86%)p2.24(69.09%)d0.00(0.05%)	0.630003073	-0.341796351 Hartree
175	BD(1)H10(C5) 10s(100.00%)	0.366746556	-0.073979278 Hartree
176	BD(1)C6(C7) 6s(35.97%)p1.78(63.99%)d0.00(0.04%)	0.494402128	-0.246798376 Hartree
177	BD(1)C7(C6) 7s(35.57%)p1.81(64.39%)d0.00(0.04%)	0.504013688	-0.256827754 Hartree
178	BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.393007259	-0.294244554 Hartree
179	BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.471773136	-0.301999725 Hartree
180	BD(1)C6(H9) 6s(31.30%)p2.19(68.65%)d0.00(0.05%)	0.636755070	-0.342872057 Hartree
181	BD(1)H9(C6) 9s(100.00%)	0.359555655	-0.062140081 Hartree
182	BD(1)C7(H8) 7s(31.78%)p2.14(68.17%)d0.00(0.04%)	0.641738247	-0.345775942 Hartree
183	BD(1)H8(C7) 8s(100.00%)	0.356509396	-0.060985659 Hartree
184	CR(1)C1 s(100.00%)p0.00(0.00%)	0.999505932	-10.311257221 Hartree
185	CR(1)C2 s(100.00%)p0.00(0.00%)	0.999522251	-10.297192512 Hartree
186	CR(1)C3 s(100.00%)p0.00(0.00%)	0.999527535	-10.269723406 Hartree
187	CR(1)C4 s(100.00%)p0.00(0.00%)	0.999560645	-10.254343254 Hartree
188	CR(1)C5 s(100.00%)p0.00(0.00%)	0.999585949	-10.284738321 Hartree
189	CR(1)C6 s(100.00%)p0.00(0.00%)	0.999566861	-10.266051261 Hartree
190	CR(1)C7 s(100.00%)p0.00(0.00%)	0.999519553	-10.250268115 Hartree
191	CR(1)Br13 s(100.00%)	1.000000000	-476.911317036 Hartree
192	CR(2)Br13 s(100.00%)	0.999982374	-67.931698223 Hartree
193	CR(3)Br13 s(100.00%)p0.00(0.00%)	0.999936039	-8.683639043 Hartree
194	CR(4)Br13 s(0.00%)p1.00(100.00%)	0.999997724	-56.548677227 Hartree
195	CR(5)Br13 s(0.00%)p1.00(100.00%)	0.999994114	-6.688819804 Hartree
196	CR(6)Br13 s(0.00%)p1.00(100.00%)	0.999992966	-56.552358158 Hartree
197	CR(7)Br13 s(0.00%)p1.00(100.00%)	0.999950685	-6.699636331 Hartree
198	CR(8)Br13 s(0.00%)p1.00(100.00%)	0.999999139	-56.548792085 Hartree
199	CR(9)Br13 s(0.00%)p1.00(100.00%)	0.999926160	-6.689208227 Hartree
200	CR(10)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999977628	-2.814088906 Hartree
201	CR(11)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998734	-2.803869787 Hartree
202	CR(12)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999983151	-2.814915753 Hartree
203	CR(13)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999905681	-2.813906263 Hartree
204	CR(14)Br13 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999966290	-2.807764640 Hartree
205	LP*(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.254678490	-0.283273688 Hartree
206	LP(1)C5 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.216012330	-0.271193499 Hartree
207	LP(1)Br13 s(88.78%)p0.13(11.22%)d0.00(0.00%)	0.998122045	-1.100555381 Hartree
208	LP(2)Br13 s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.982787549	-0.445734837 Hartree
209	LP(3)Br13 s(0.07%)p99.99(99.89%)d0.55(0.04%)	0.880009912	-0.437703830 Hartree
210	RY*(1)C1 s(4.14%)p20.57(85.18%)d2.58(10.68%)	0.002394332	0.603192718 Hartree
211	RY*(2)C1 s(3.09%)p29.72(91.89%)d1.62(5.01%)	0.001952749	0.603171250 Hartree
212	RY*(3)C1 s(0.00%)p1.00(72.56%)d0.38(27.44%)	0.001440815	0.777305652 Hartree
213	RY*(4)C1 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000127919	1.437650945 Hartree
214	RY*(5)C1 s(34.54%)p0.42(14.41%)d1.48(51.05%)	0.000056646	1.614360618 Hartree
215	RY*(6)C1 s(36.09%)p0.03(0.99%)d1.74(62.92%)	0.000045039	1.952442820 Hartree
216	RY*(7)C1 s(99.42%)p0.00(0.03%)d0.01(0.55%)	0.000002782	3.976205713 Hartree
217	RY*(8)C1 s(0.00%)p1.00(26.97%)d2.71(73.03%)	0.000001456	1.298666761 Hartree
218	RY*(9)C1 s(21.11%)p0.36(7.58%)d3.38(71.31%)	0.000009821	1.573924307 Hartree
219	RY*(10)C1 s(1.54%)p0.12(0.18%)d63.93(98.28%)	0.000007376	1.801555883 Hartree
220	RY*(1)C2 s(4.60%)p19.42(89.37%)d1.31(6.02%)	0.002653418	1.021211052 Hartree
221	RY*(2)C2 s(0.18%)p99.99(95.51%)d23.58(4.31%)	0.001854004	0.809450459 Hartree
222	RY*(3)C2 s(0.00%)p1.00(84.67%)d0.18(15.33%)	0.000772365	0.756094555 Hartree
223	RY*(4)C2 s(0.00%)p1.00(1.86%)d52.72(98.14%)	0.000301284	1.001744797 Hartree
224	RY*(5)C2 s(85.94%)p0.04(3.32%)d0.13(10.75%)	0.000278632	1.584547462 Hartree
225	RY*(6)C2 s(8.13%)p0.45(3.65%)d10.85(88.22%)	0.000106418	1.535055504 Hartree
226	RY*(7)C2 s(0.00%)p1.00(13.49%)d6.41(86.51%)	0.000110267	2.002004574 Hartree
227	RY*(8)C2 s(13.65%)p0.54(7.39%)d5.79(78.96%)	0.000054812	2.274825467 Hartree
228	RY*(9)C2 s(87.35%)p0.01(0.65%)d0.14(12.00%)	0.000018627	3.741045113 Hartree
229	RY*(10)C2 s(0.18%)p1.05(0.19%)d99.99(99.64%)	0.000013212	2.093073328 Hartree
230	RY*(1)C3 s(0.14%)p99.99(92.74%)d52.51(7.12%)	0.002490798	1.051363651 Hartree
231	RY*(2)C3 s(1.36%)p69.68(95.08%)d2.61(3.56%)	0.001339331	0.625598280 Hartree
232	RY*(3)C3 s(0.00%)p1.00(27.43%)d2.65(72.57%)	0.000158657	0.860483302 Hartree
233	RY*(4)C3 s(0.00%)p1.00(61.13%)d0.64(38.87%)	0.000159799	0.906337471 Hartree
234	RY*(5)C3 s(95.81%)p0.02(2.07%)d0.02(2.12%)	0.000108218	1.411544428 Hartree
235	RY*(6)C3 s(8.63%)p0.29(2.46%)d10.31(88.91%)	0.000046537	2.187959039 Hartree
236	RY*(7)C3 s(93.15%)p0.01(0.48%)d0.07(6.37%)	0.000011224	3.859380685 Hartree
237	RY*(8)C3 s(0.37%)p18.75(6.92%)d99.99(92.72%)	0.000011822	2.038454207 Hartree
238	RY*(9)C3 s(0.00%)p1.00(11.49%)d7.70(88.51%)	0.000001019	1.442240721 Hartree
239	RY*(10)C3 s(0.59%)p0.57(0.33%)d99.99(99.08%)	0.000010321	2.094066367 Hartree
240	RY*(1)C4 s(0.20%)p99.99(92.84%)d35.29(6.96%)	0.002497229	1.069666700 Hartree
241	RY*(2)C4 s(0.34%)p99.99(98.62%)d3.04(1.04%)	0.001543670	0.517562109 Hartree
242	RY*(3)C4 s(0.00%)p1.00(0.27%)d99.99(99.73%)	0.000131162	1.018774334 Hartree
243	RY*(4)C4 s(0.00%)p1.00(90.02%)d0.11(9.98%)	0.000115009	0.587149772 Hartree
244	RY*(5)C4 s(94.95%)p0.00(0.23%)d0.05(4.82%)	0.000047046	2.132944303 Hartree
245	RY*(6)C4 s(2.03%)p0.62(1.26%)d47.56(96.71%)	0.000045264	1.705898122 Hartree
246	RY*(7)C4 s(99.97%)p0.00(0.02%)d0.00(0.01%)	0.000012204	3.853032334 Hartree
247	RY*(8)C4 s(0.00%)p1.00(9.78%)d9.23(90.22%)	0.000011355	2.079571440 Hartree
248	RY*(9)C4 s(2.42%)p2.93(7.11%)d37.32(90.47%)	0.000008628	1.985716734 Hartree
249	RY*(10)C4 s(0.11%)p0.39(0.04%)d99.99(99.85%)	0.000000111	1.471957671 Hartree
250	RY*(1)C5 s(0.59%)p99.99(90.75%)d14.72(8.67%)	0.002336978	1.093073720 Hartree
251	RY*(2)C5 s(0.02%)p99.99(97.80%)d99.99(2.19%)	0.001178458	0.546197903 Hartree
252	RY*(3)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000248705	1.688383466 Hartree
253	RY*(4)C5 s(0.00%)p1.00(85.56%)d0.17(14.44%)	0.000101640	0.878369937 Hartree
254	RY*(5)C5 s(89.90%)p0.00(0.12%)d0.11(9.99%)	0.000057907	0.584973093 Hartree
255	RY*(6)C5 s(1.00%)p2.18(2.18%)d96.95(96.82%)	0.000057104	2.093756992 Hartree
256	RY*(7)C5 s(51.16%)p0.01(0.66%)d0.94(48.18%)	0.000011170	3.971134036 Hartree
257	RY*(8)C5 s(8.77%)p0.98(8.55%)d9.43(82.68%)	0.000000261	1.460682953 Hartree
258	RY*(9)C5 s(0.00%)p1.00(14.48%)d5.91(85.52%)	0.000010085	1.910056163 Hartree
259	RY*(10)C5 s(48.60%)p0.00(0.04%)d1.06(51.35%)	0.000008916	2.083269529 Hartree
260	RY*(1)C6 s(0.45%)p99.99(92.30%)d16.00(7.25%)	0.002519475	1.078344767 Hartree
261	RY*(2)C6 s(0.10%)p99.99(98.57%)d13.27(1.33%)	0.001408499	0.532424811 Hartree
262	RY*(3)C6 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000127756	0.950585817 Hartree
263	RY*(4)C6 s(0.00%)p1.00(88.53%)d0.13(11.47%)	0.000131713	1.232585880 Hartree
264	RY*(5)C6 s(93.22%)p0.00(0.09%)d0.07(6.69%)	0.000053716	2.119617898 Hartree
265	RY*(6)C6 s(3.49%)p0.44(1.53%)d27.24(94.99%)	0.000039585	1.179479391 Hartree
266	RY*(7)C6 s(98.63%)p0.00(0.10%)d0.01(1.27%)	0.000013514	3.907847960 Hartree
267	RY*(8)C6 s(0.00%)p1.00(11.40%)d7.77(88.60%)	0.000011126	2.085999721 Hartree
268	RY*(9)C6 s(3.76%)p1.98(7.44%)d23.59(88.80%)	0.000009892	1.962841770 Hartree
269	RY*(10)C6 s(0.37%)p0.23(0.08%)d99.99(99.54%)	0.000000010	1.340156492 Hartree
270	RY*(1)C7 s(0.02%)p99.99(93.37%)d99.99(6.61%)	0.002473311	1.044274194 Hartree
271	RY*(2)C7 s(0.05%)p99.99(98.37%)d30.18(1.57%)	0.001583593	0.577956438 Hartree
272	RY*(3)C7 s(0.00%)p1.00(90.12%)d0.11(9.88%)	0.000270336	0.614341032 Hartree
273	RY*(4)C7 s(0.00%)p1.00(6.75%)d13.81(93.25%)	0.000150885	0.987809712 Hartree
274	RY*(5)C7 s(91.46%)p0.00(0.25%)d0.09(8.29%)	0.000042979	2.122214584 Hartree
275	RY*(6)C7 s(4.01%)p0.34(1.37%)d23.62(94.63%)	0.000018019	3.954310768 Hartree
276	RY*(7)C7 s(79.76%)p0.00(0.33%)d0.25(19.90%)	0.000007160	1.561261721 Hartree
277	RY*(8)C7 s(0.00%)p1.00(3.18%)d30.43(96.82%)	0.000015023	1.610802635 Hartree
278	RY*(9)C7 s(11.59%)p0.54(6.30%)d7.08(82.11%)	0.000010176	1.986981496 Hartree
279	RY*(10)C7 s(13.14%)p0.01(0.11%)d6.60(86.75%)	0.000009603	2.114248428 Hartree
280	RY*(1)H8 s(100.00%)	0.000829527	0.429591881 Hartree
281	RY*(1)H9 s(100.00%)	0.000327006	0.393906844 Hartree
282	RY*(1)H10 s(100.00%)	0.000327782	0.389859308 Hartree
283	RY*(1)H11 s(100.00%)	0.000318814	0.394798458 Hartree
284	RY*(1)H12 s(100.00%)	0.000450309	0.393904039 Hartree
285	RY*(1)Br13 s(0.00%)p1.00(48.89%)d1.05(51.11%)	0.000705542	0.367151161 Hartree
286	RY*(2)Br13 s(0.01%)p1.00(44.37%)d1.25(55.62%)	0.000597849	0.387038541 Hartree
287	RY*(3)Br13 s(34.38%)p1.34(46.02%)d0.57(19.60%)	0.000164363	0.358626559 Hartree
288	RY*(4)Br13 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000021570	0.379640735 Hartree
289	RY*(5)Br13 s(3.49%)p0.17(0.59%)d27.45(95.92%)	0.000024437	0.695480647 Hartree
290	RY*(6)Br13 s(26.58%)p2.02(53.77%)d0.74(19.65%)	0.000021775	0.841565654 Hartree
291	RY*(7)Br13 s(97.04%)p0.00(0.27%)d0.03(2.69%)	0.000003638	1.307295542 Hartree
292	RY*(8)Br13 s(39.17%)p0.00(0.18%)d1.55(60.65%)	0.000000169	51.359568308 Hartree
293	RY*(9)Br13 s(99.10%)p0.00(0.04%)d0.01(0.87%)	0.000000096	29.612638914 Hartree
294	RY*(10)Br13 s(0.00%)p1.00(51.09%)d0.96(48.91%)	0.000000807	0.468660874 Hartree
295	RY*(11)Br13 s(99.94%)p0.00(0.00%)d0.00(0.06%)	0.000007661	0.649330231 Hartree
296	RY*(12)Br13 s(0.03%)p99.99(55.37%)d99.99(44.60%)	0.000008433	0.466988353 Hartree
297	RY*(1)H14 s(100.00%)	0.000499990	0.455878202 Hartree
298	RY*(1)H15 s(100.00%)	0.000499990	0.455878202 Hartree

Natural Bond Orbitals

Display Range		- / 298
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	277, 278	0.993642584	-0.872641358 Hartree
2	BD(1)C1-Br13	279, 280	0.996131819	-0.775724281 Hartree
3	BD(1)C1-H14	281, 282	0.988899251	-0.717260740 Hartree
4	BD(1)C1-H15	283, 284	0.988899251	-0.717260740 Hartree
5	BD(1)C2-C3	285, 286	0.987114289	-0.887929014 Hartree
6	BD(1)C2-C7	287, 288	0.990023149	-0.902323826 Hartree
7	BD(1)C3-C4	289, 290	0.991408401	-0.912524382 Hartree
8	BD(2)C3-C4	291, 292	0.827971947	-0.457774140 Hartree
9	BD(1)C3-H12	293, 294	0.990982045	-0.724432555 Hartree
10	BD(1)C4-C5	295, 296	0.992360430	-0.896605723 Hartree
11	BD(1)C4-H11	297, 298	0.990077447	-0.709610877 Hartree
12	BD(1)C5-C6	299, 300	0.992489123	-0.888614329 Hartree
13	BD(1)C5-H10	301, 302	0.992266559	-0.726123192 Hartree
14	BD(1)C6-C7	303, 304	0.991566115	-0.909171058 Hartree
15	BD(2)C6-C7	305, 306	0.808815958	-0.451818003 Hartree
16	BD(1)C6-H9	307, 308	0.991003454	-0.714609596 Hartree
17	BD(1)C7-H8	309, 310	0.989531325	-0.710396677 Hartree
18	CR(1)C1	311	0.999505169	-10.311249699 Hartree
19	CR(1)C2	312	0.999526835	-10.301190063 Hartree
20	CR(1)C3	313	0.999531022	-10.271743088 Hartree
21	CR(1)C4	314	0.999560299	-10.253450126 Hartree
22	CR(1)C5	315	0.999591208	-10.289402370 Hartree
23	CR(1)C6	316	0.999567556	-10.267037205 Hartree
24	CR(1)C7	317	0.999520002	-10.250104014 Hartree
25	CR(1)Br13	318	1.000000000	-476.911581420 Hartree
26	CR(2)Br13	319	0.999982419	-67.931882805 Hartree
27	CR(3)Br13	320	0.999936895	-8.684115030 Hartree
28	CR(4)Br13	321	0.999997727	-56.548795607 Hartree
29	CR(5)Br13	322	0.999994070	-6.689017834 Hartree
30	CR(6)Br13	323	0.999992964	-56.552479283 Hartree
31	CR(7)Br13	324	0.999950234	-6.699840173 Hartree
32	CR(8)Br13	325	0.999999451	-56.549437648 Hartree
33	CR(9)Br13	326	0.999995445	-6.690914905 Hartree
34	CR(10)Br13	327	0.999977134	-2.814214479 Hartree
35	CR(11)Br13	328	0.999999330	-2.804527051 Hartree
36	CR(12)Br13	329	0.999984477	-2.815573215 Hartree
37	CR(13)Br13	330	0.999905186	-2.814031056 Hartree
38	CR(14)Br13	331	0.999965398	-2.808597546 Hartree
39	LP*(1)C2	332	0.537747938	-0.347204154 Hartree
40	LP(1)C5	333	0.545416309	-0.344625637 Hartree
41	LP(1)Br13	334	0.998139799	-1.105281947 Hartree
42	LP(2)Br13	335	0.990459587	-0.452106028 Hartree
43	LP(3)Br13	336	0.982514783	-0.447426406 Hartree
44	RY*(1)C1	337	0.002398312	0.606688793 Hartree
45	RY*(2)C1	338	0.001987543	0.591574724 Hartree
46	RY*(3)C1	339	0.001426296	0.734368001 Hartree
47	RY*(4)C1	340	0.000227670	1.977338624 Hartree
48	RY*(5)C1	341	0.000123691	1.427541039 Hartree
49	RY*(6)C1	342	0.000055525	1.620198211 Hartree
50	RY*(7)C1	343	0.000002874	3.981744876 Hartree
51	RY*(8)C1	344	0.000007124	1.306794386 Hartree
52	RY*(9)C1	345	0.000009318	1.572932222 Hartree
53	RY*(10)C1	346	0.000006234	1.804060485 Hartree
54	RY*(1)C2	347	0.002633739	1.017209715 Hartree
55	RY*(2)C2	348	0.001856447	0.805192841 Hartree
56	RY*(3)C2	349	0.001224499	0.649379071 Hartree
57	RY*(4)C2	350	0.000373773	1.646081298 Hartree
58	RY*(5)C2	351	0.000311669	0.969619638 Hartree
59	RY*(6)C2	352	0.000114380	2.031423777 Hartree
60	RY*(7)C2	353	0.000080942	1.516390105 Hartree
61	RY*(8)C2	354	0.000053955	2.260626550 Hartree
62	RY*(9)C2	355	0.000018773	3.731433873 Hartree
63	RY*(10)C2	356	0.000014226	2.059127902 Hartree
64	RY*(1)C3	357	0.002535352	1.045025275 Hartree
65	RY*(2)C3	358	0.001338819	0.626185802 Hartree
66	RY*(3)C3	359	0.000349742	1.351508616 Hartree
67	RY*(4)C3	360	0.000172175	0.890406192 Hartree
68	RY*(5)C3	361	0.000159189	0.840197819 Hartree
69	RY*(6)C3	362	0.000046006	2.198005244 Hartree
70	RY*(7)C3	363	0.000011644	3.857992050 Hartree
71	RY*(8)C3	364	0.000012209	2.036199901 Hartree
72	RY*(9)C3	365	0.000001384	1.483535609 Hartree
73	RY*(10)C3	366	0.000009692	2.079179038 Hartree
74	RY*(1)C4	367	0.002577813	1.063081865 Hartree
75	RY*(2)C4	368	0.001565935	0.514029922 Hartree
76	RY*(3)C4	369	0.000319823	1.737903371 Hartree
77	RY*(4)C4	370	0.000178175	0.521334314 Hartree
78	RY*(5)C4	371	0.000126603	0.994109015 Hartree
79	RY*(6)C4	372	0.000046067	2.136549815 Hartree
80	RY*(7)C4	373	0.000013020	3.869396117 Hartree
81	RY*(8)C4	374	0.000000434	1.512231439 Hartree
82	RY*(9)C4	375	0.000008715	1.992813942 Hartree
83	RY*(10)C4	376	0.000007353	2.096880562 Hartree
84	RY*(1)C5	377	0.002333231	1.090815698 Hartree
85	RY*(2)C5	378	0.001157406	0.545891948 Hartree
86	RY*(3)C5	379	0.000313327	1.693216066 Hartree
87	RY*(4)C5	380	0.000189283	0.546953634 Hartree
88	RY*(5)C5	381	0.000105676	0.880146770 Hartree
89	RY*(6)C5	382	0.000058270	2.089183117 Hartree
90	RY*(7)C5	383	0.000024423	3.053022987 Hartree
91	RY*(8)C5	384	0.000007035	1.948263893 Hartree
92	RY*(9)C5	385	0.000000225	1.420126332 Hartree
93	RY*(10)C5	386	0.000001632	2.890222575 Hartree
94	RY*(1)C6	387	0.002574691	1.071778660 Hartree
95	RY*(2)C6	388	0.001410162	0.530564975 Hartree
96	RY*(3)C6	389	0.000337387	1.724213122 Hartree
97	RY*(4)C6	390	0.000175671	0.529758293 Hartree
98	RY*(5)C6	391	0.000126273	0.938492363 Hartree
99	RY*(6)C6	392	0.000052918	2.114712008 Hartree
100	RY*(7)C6	393	0.000014327	3.922513870 Hartree
101	RY*(8)C6	394	0.000001265	1.477419249 Hartree
102	RY*(9)C6	395	0.000009766	1.960841085 Hartree
103	RY*(10)C6	396	0.000009162	2.078638368 Hartree
104	RY*(1)C7	397	0.002536429	1.042102971 Hartree
105	RY*(2)C7	398	0.001580181	0.572479506 Hartree
106	RY*(3)C7	399	0.000351449	0.544393381 Hartree
107	RY*(4)C7	400	0.000260026	1.651428639 Hartree
108	RY*(5)C7	401	0.000144350	0.968494206 Hartree
109	RY*(6)C7	402	0.000041751	2.132524099 Hartree
110	RY*(7)C7	403	0.000021821	3.701882375 Hartree
111	RY*(8)C7	404	0.000006408	1.587208330 Hartree
112	RY*(9)C7	405	0.000008662	2.057077577 Hartree
113	RY*(10)C7	406	0.000004925	2.312181944 Hartree
114	RY*(1)H8	407	0.000784085	0.429587164 Hartree
115	RY*(1)H9	408	0.000315025	0.393688375 Hartree
116	RY*(1)H10	409	0.000320410	0.389063250 Hartree
117	RY*(1)H11	410	0.000303088	0.394891557 Hartree
118	RY*(1)H12	411	0.000431267	0.393548259 Hartree
119	RY*(1)Br13	412	0.000802612	0.364422123 Hartree
120	RY*(2)Br13	413	0.000579254	0.385576210 Hartree
121	RY*(3)Br13	414	0.000163229	0.357629743 Hartree
122	RY*(4)Br13	415	0.000038433	0.343554748 Hartree
123	RY*(5)Br13	416	0.000021129	0.839309604 Hartree
124	RY*(6)Br13	417	0.000015081	0.387944451 Hartree
125	RY*(7)Br13	418	0.000005264	1.348502006 Hartree
126	RY*(8)Br13	419	0.000014523	0.725005095 Hartree
127	RY*(9)Br13	420	0.000000203	51.441479775 Hartree
128	RY*(10)Br13	421	0.000006464	0.494946651 Hartree
129	RY*(11)Br13	422	0.000000098	29.616999104 Hartree
130	RY*(12)Br13	423	0.000007811	0.562126433 Hartree
131	RY*(1)H14	424	0.000753129	0.452531179 Hartree
132	RY*(1)H15	425	0.000753129	0.452531179 Hartree
133	BD*(1)C1-C2		0.014852601	0.219235190 Hartree
134	BD*(1)C1-Br13		0.006704917	-0.101685399 Hartree
135	BD*(1)C1-H14		0.008732555	0.251619814 Hartree
136	BD*(1)C1-H15		0.008732555	0.251619814 Hartree
137	BD*(1)C2-C3		0.011186991	0.286435293 Hartree
138	BD*(1)C2-C7		0.011232765	0.338141011 Hartree
139	BD*(1)C3-C4		0.006450885	0.401887571 Hartree
140	BD*(2)C3-C4		0.141030540	-0.165974827 Hartree
141	BD*(1)C3-H12		0.005417777	0.288310626 Hartree
142	BD*(1)C4-C5		0.006824177	0.348420111 Hartree
143	BD*(1)C4-H11		0.005712667	0.309940538 Hartree
144	BD*(1)C5-C6		0.006908360	0.314921878 Hartree
145	BD*(1)C5-H10		0.004425763	0.298925836 Hartree
146	BD*(1)C6-C7		0.006789092	0.404606182 Hartree
147	BD*(2)C6-C7		0.145910328	-0.162798670 Hartree
148	BD*(1)C6-H9		0.005176125	0.306653711 Hartree
149	BD*(1)C7-H8		0.008388007	0.303518702 Hartree
150	BD(1)C1-C2	426, 427	0.993382385	-0.869375436 Hartree
151	BD(1)C1-Br13	428, 429	0.996166897	-0.774899342 Hartree
152	BD(1)C1-H14	430, 431	0.951481682	-0.705584950 Hartree
153	BD(1)C1-H15	432, 433	0.951481682	-0.705584950 Hartree
154	BD(1)C2-C3	434, 435	0.986547841	-0.875633038 Hartree
155	BD(1)C2-C7	436, 437	0.989681008	-0.893784514 Hartree
156	BD(1)C3-C4	438, 439	0.991365229	-0.911636693 Hartree
157	BD(2)C3-C4	440, 441	0.837463442	-0.449515162 Hartree
158	BD(1)C3-H12	442, 443	0.991004251	-0.721310148 Hartree
159	BD(1)C4-C5	444, 445	0.992120712	-0.889179581 Hartree
160	BD(1)C4-H11	446, 447	0.990223914	-0.710346478 Hartree
161	BD(1)C5-C6	448, 449	0.992140375	-0.876574932 Hartree
162	BD(1)C5-H10	450, 451	0.992182165	-0.719423005 Hartree
163	BD(1)C6-C7	452, 453	0.991570446	-0.909252188 Hartree
164	BD(2)C6-C7	454, 455	0.842909123	-0.448342876 Hartree
165	BD(1)C6-H9	456, 457	0.991032403	-0.712730327 Hartree
166	BD(1)C7-H8	458, 459	0.989688425	-0.710130867 Hartree
167	CR(1)C1	460	0.999505932	-10.311257221 Hartree
168	CR(1)C2	461	0.999522251	-10.297192512 Hartree
169	CR(1)C3	462	0.999527535	-10.269723406 Hartree
170	CR(1)C4	463	0.999560645	-10.254343254 Hartree
171	CR(1)C5	464	0.999585949	-10.284738321 Hartree
172	CR(1)C6	465	0.999566861	-10.266051261 Hartree
173	CR(1)C7	466	0.999519553	-10.250268115 Hartree
174	CR(1)Br13	467	1.000000000	-476.911317036 Hartree
175	CR(2)Br13	468	0.999982374	-67.931698223 Hartree
176	CR(3)Br13	469	0.999936038	-8.683639038 Hartree
177	CR(4)Br13	470	0.999997724	-56.548677227 Hartree
178	CR(5)Br13	471	0.999994114	-6.688819804 Hartree
179	CR(6)Br13	472	0.999992966	-56.552358158 Hartree
180	CR(7)Br13	473	0.999950685	-6.699636331 Hartree
181	CR(8)Br13	474	0.999999139	-56.548792085 Hartree
182	CR(9)Br13	475	0.999926160	-6.689208224 Hartree
183	CR(10)Br13	476	0.999977628	-2.814088906 Hartree
184	CR(11)Br13	477	0.999998734	-2.803869787 Hartree
185	CR(12)Br13	478	0.999983151	-2.814915753 Hartree
186	CR(13)Br13	479	0.999905681	-2.813906263 Hartree
187	CR(14)Br13	480	0.999966290	-2.807764640 Hartree
188	LP*(1)C2	481	0.254678490	-0.283273688 Hartree
189	LP(1)C5	482	0.216012330	-0.271193499 Hartree
190	LP(1)Br13	483	0.998122045	-1.100555381 Hartree
191	LP(2)Br13	484	0.982787549	-0.445734837 Hartree
192	LP(3)Br13	485	0.880009911	-0.437703830 Hartree
193	RY*(1)C1	486	0.002394332	0.603192718 Hartree
194	RY*(2)C1	487	0.001952749	0.603171250 Hartree
195	RY*(3)C1	488	0.001440815	0.777305652 Hartree
196	RY*(4)C1	489	0.000127919	1.437650945 Hartree
197	RY*(5)C1	490	0.000056646	1.614360618 Hartree
198	RY*(6)C1	491	0.000045039	1.952442820 Hartree
199	RY*(7)C1	492	0.000002782	3.976205713 Hartree
200	RY*(8)C1	493	0.000001456	1.298666761 Hartree
201	RY*(9)C1	494	0.000009821	1.573924307 Hartree
202	RY*(10)C1	495	0.000007376	1.801555883 Hartree
203	RY*(1)C2	496	0.002653418	1.021211052 Hartree
204	RY*(2)C2	497	0.001854004	0.809450459 Hartree
205	RY*(3)C2	498	0.000772365	0.756094555 Hartree
206	RY*(4)C2	499	0.000301284	1.001744797 Hartree
207	RY*(5)C2	500	0.000278632	1.584547462 Hartree
208	RY*(6)C2	501	0.000106418	1.535055504 Hartree
209	RY*(7)C2	502	0.000110267	2.002004574 Hartree
210	RY*(8)C2	503	0.000054812	2.274825467 Hartree
211	RY*(9)C2	504	0.000018627	3.741045113 Hartree
212	RY*(10)C2	505	0.000013212	2.093073328 Hartree
213	RY*(1)C3	506	0.002490798	1.051363651 Hartree
214	RY*(2)C3	507	0.001339331	0.625598280 Hartree
215	RY*(3)C3	508	0.000158657	0.860483302 Hartree
216	RY*(4)C3	509	0.000159799	0.906337471 Hartree
217	RY*(5)C3	510	0.000108218	1.411544428 Hartree
218	RY*(6)C3	511	0.000046537	2.187959039 Hartree
219	RY*(7)C3	512	0.000011224	3.859380685 Hartree
220	RY*(8)C3	513	0.000011822	2.038454207 Hartree
221	RY*(9)C3	514	0.000001019	1.442240721 Hartree
222	RY*(10)C3	515	0.000010321	2.094066367 Hartree
223	RY*(1)C4	516	0.002497229	1.069666700 Hartree
224	RY*(2)C4	517	0.001543670	0.517562109 Hartree
225	RY*(3)C4	518	0.000131162	1.018774334 Hartree
226	RY*(4)C4	519	0.000115009	0.587149772 Hartree
227	RY*(5)C4	520	0.000047046	2.132944303 Hartree
228	RY*(6)C4	521	0.000045264	1.705898122 Hartree
229	RY*(7)C4	522	0.000012204	3.853032334 Hartree
230	RY*(8)C4	523	0.000011355	2.079571440 Hartree
231	RY*(9)C4	524	0.000008628	1.985716734 Hartree
232	RY*(10)C4	525	0.000000111	1.471957671 Hartree
233	RY*(1)C5	526	0.002336978	1.093073720 Hartree
234	RY*(2)C5	527	0.001178458	0.546197903 Hartree
235	RY*(3)C5	528	0.000248705	1.688383466 Hartree
236	RY*(4)C5	529	0.000101640	0.878369937 Hartree
237	RY*(5)C5	530	0.000057907	0.584973093 Hartree
238	RY*(6)C5	531	0.000057104	2.093756992 Hartree
239	RY*(7)C5	532	0.000011170	3.971134036 Hartree
240	RY*(8)C5	533	0.000000261	1.460682953 Hartree
241	RY*(9)C5	534	0.000010085	1.910056163 Hartree
242	RY*(10)C5	535	0.000008916	2.083269529 Hartree
243	RY*(1)C6	536	0.002519475	1.078344767 Hartree
244	RY*(2)C6	537	0.001408499	0.532424811 Hartree
245	RY*(3)C6	538	0.000127756	0.950585817 Hartree
246	RY*(4)C6	539	0.000131713	1.232585880 Hartree
247	RY*(5)C6	540	0.000053716	2.119617898 Hartree
248	RY*(6)C6	541	0.000039585	1.179479391 Hartree
249	RY*(7)C6	542	0.000013514	3.907847960 Hartree
250	RY*(8)C6	543	0.000011126	2.085999721 Hartree
251	RY*(9)C6	544	0.000009892	1.962841770 Hartree
252	RY*(10)C6	545	0.000000010	1.340156492 Hartree
253	RY*(1)C7	546	0.002473311	1.044274194 Hartree
254	RY*(2)C7	547	0.001583593	0.577956438 Hartree
255	RY*(3)C7	548	0.000270336	0.614341032 Hartree
256	RY*(4)C7	549	0.000150885	0.987809712 Hartree
257	RY*(5)C7	550	0.000042979	2.122214584 Hartree
258	RY*(6)C7	551	0.000018019	3.954310768 Hartree
259	RY*(7)C7	552	0.000007160	1.561261721 Hartree
260	RY*(8)C7	553	0.000015023	1.610802635 Hartree
261	RY*(9)C7	554	0.000010176	1.986981496 Hartree
262	RY*(10)C7	555	0.000009603	2.114248428 Hartree
263	RY*(1)H8	556	0.000829527	0.429591881 Hartree
264	RY*(1)H9	557	0.000327006	0.393906844 Hartree
265	RY*(1)H10	558	0.000327782	0.389859308 Hartree
266	RY*(1)H11	559	0.000318814	0.394798458 Hartree
267	RY*(1)H12	560	0.000450309	0.393904039 Hartree
268	RY*(1)Br13	561	0.000705542	0.367151161 Hartree
269	RY*(2)Br13	562	0.000597849	0.387038541 Hartree
270	RY*(3)Br13	563	0.000164363	0.358626559 Hartree
271	RY*(4)Br13	564	0.000021570	0.379640735 Hartree
272	RY*(5)Br13	565	0.000024437	0.695480647 Hartree
273	RY*(6)Br13	566	0.000021775	0.841565654 Hartree
274	RY*(7)Br13	567	0.000003638	1.307295542 Hartree
275	RY*(8)Br13	568	0.000000169	51.359568308 Hartree
276	RY*(9)Br13	569	0.000000096	29.612638914 Hartree
277	RY*(10)Br13	570	0.000000807	0.468660874 Hartree
278	RY*(11)Br13	571	0.000007661	0.649330231 Hartree
279	RY*(12)Br13	572	0.000008433	0.466988353 Hartree
280	RY*(1)H14	573	0.000499990	0.455878202 Hartree
281	RY*(1)H15	574	0.000499990	0.455878202 Hartree
282	BD*(1)C1-C2		0.014731918	0.226025447 Hartree
283	BD*(1)C1-Br13		0.006772088	-0.100414573 Hartree
284	BD*(1)C1-H14		0.004736408	0.260503882 Hartree
285	BD*(1)C1-H15		0.004736408	0.260503882 Hartree
286	BD*(1)C2-C3		0.011299764	0.298798541 Hartree
287	BD*(1)C2-C7		0.011474554	0.346189499 Hartree
288	BD*(1)C3-C4		0.006532842	0.403563001 Hartree
289	BD*(2)C3-C4		0.030153387	-0.152545411 Hartree
290	BD*(1)C3-H12		0.005571736	0.290419543 Hartree
291	BD*(1)C4-C5		0.006930857	0.356026625 Hartree
292	BD*(1)C4-H11		0.005777790	0.309090184 Hartree
293	BD*(1)C5-C6		0.007040148	0.326868107 Hartree
294	BD*(1)C5-H10		0.004567464	0.303647377 Hartree
295	BD*(1)C6-C7		0.006845369	0.405626058 Hartree
296	BD*(2)C6-C7		0.021871271	-0.147901402 Hartree
297	BD*(1)C6-H9		0.005278322	0.307718189 Hartree
298	BD*(1)C7-H8		0.008559219	0.303369266 Hartree

Quote

NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD

WebMO Job Summary

356198: benzyl bromide molecular ion, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote