WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₅BrMg
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-3006.02966441 Hartree
Dipole Moment	2.1947 Debye
Server	batch (413107)
CPU time	158.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.7688516	0.19242817643
b	0.3506170	0.01169532424
c	0.3305283	0.01102523733

Partial Charges

Atom	Symbol	Charge
1	C	-0.207891
2	C	-0.061261
3	C	-0.207891
4	C	-0.297753
5	C	0.722566
6	C	-0.297753
7	H	0.072448
8	Mg	0.528257
9	Br	-0.570549
10	H	0.072448
11	H	0.082402
12	H	0.082575
13	H	0.082402

Molecular Orbitals

Display Range		- / 280
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-482.78322 Hartree
2	A1	2	-62.43839 Hartree
3	A1	2	-56.25620 Hartree
4	B2	2	-56.25515 Hartree
5	B1	2	-56.25513 Hartree
6	A1	2	-46.82646 Hartree
7	B2	2	-10.17826 Hartree
8	A1	2	-10.17826 Hartree
9	A1	2	-10.17793 Hartree
10	B2	2	-10.17623 Hartree
11	A1	2	-10.17614 Hartree
12	A1	2	-10.16143 Hartree
13	A1	2	-8.65719 Hartree
14	A1	2	-6.48261 Hartree
15	B2	2	-6.47861 Hartree
16	B1	2	-6.47855 Hartree
17	A1	2	-3.13108 Hartree
18	A1	2	-2.59398 Hartree
19	B2	2	-2.59276 Hartree
20	B1	2	-2.59270 Hartree
21	A2	2	-2.58948 Hartree
22	A1	2	-2.58948 Hartree
23	B2	2	-1.87904 Hartree
24	B1	2	-1.87846 Hartree
25	A1	2	-1.87164 Hartree
26	A1	2	-0.85565 Hartree
27	B2	2	-0.75004 Hartree
28	A1	2	-0.74177 Hartree
29	A1	2	-0.73889 Hartree
30	B2	2	-0.60564 Hartree
31	A1	2	-0.59640 Hartree
32	A1	2	-0.51989 Hartree
33	A1	2	-0.45420 Hartree
34	B2	2	-0.45116 Hartree
35	B2	2	-0.42520 Hartree
36	A1	2	-0.39569 Hartree
37	B1	2	-0.37182 Hartree
38	B2	2	-0.34660 Hartree
39	A1	2	-0.33573 Hartree
40	B2	2	-0.28813 Hartree
41	B1	2	-0.28793 Hartree
42	A1	2	-0.27205 Hartree
43	A2	2	-0.26001 Hartree
44	B1	2	-0.25946 Hartree
45	A1	0	-0.05730 Hartree
46	B1	0	-0.03814 Hartree
47	B2	0	-0.02440 Hartree
48	A2	0	-0.01982 Hartree
49	B1	0	-0.00205 Hartree
50	A1	0	-0.00138 Hartree
51	B2	0	0.01525 Hartree
52	A1	0	0.01812 Hartree
53	A1	0	0.02686 Hartree
54	B1	0	0.03125 Hartree
55	B2	0	0.03707 Hartree
56	A1	0	0.04048 Hartree
57	A1	0	0.05851 Hartree
58	B1	0	0.06196 Hartree
59	B2	0	0.06451 Hartree
60	A1	0	0.07556 Hartree
61	A2	0	0.07884 Hartree
62	A1	0	0.07889 Hartree
63	B1	0	0.08913 Hartree
64	B2	0	0.09087 Hartree
65	A1	0	0.09383 Hartree
66	B1	0	0.11095 Hartree
67	A1	0	0.11221 Hartree
68	B2	0	0.11432 Hartree
69	A2	0	0.11883 Hartree
70	B1	0	0.12182 Hartree
71	A1	0	0.13037 Hartree
72	B2	0	0.13359 Hartree
73	B2	0	0.14403 Hartree
74	B1	0	0.15528 Hartree
75	A1	0	0.16675 Hartree
76	B1	0	0.16795 Hartree
77	B2	0	0.16835 Hartree
78	A2	0	0.17113 Hartree
79	A1	0	0.17703 Hartree
80	B1	0	0.18542 Hartree
81	A1	0	0.19198 Hartree
82	B2	0	0.19978 Hartree
83	A1	0	0.20122 Hartree
84	A1	0	0.20649 Hartree
85	B2	0	0.21266 Hartree
86	A1	0	0.22146 Hartree
87	A1	0	0.22869 Hartree
88	B2	0	0.23444 Hartree
89	B1	0	0.23463 Hartree
90	A1	0	0.24706 Hartree
91	B2	0	0.24957 Hartree
92	A1	0	0.26084 Hartree
93	B2	0	0.27063 Hartree
94	A1	0	0.27359 Hartree
95	B2	0	0.27992 Hartree
96	A1	0	0.31129 Hartree
97	A1	0	0.32124 Hartree
98	B2	0	0.32423 Hartree
99	A1	0	0.33456 Hartree
100	A2	0	0.35740 Hartree
101	B2	0	0.37082 Hartree
102	A1	0	0.37984 Hartree
103	A1	0	0.41334 Hartree
104	B1	0	0.41521 Hartree
105	B2	0	0.43746 Hartree
106	A1	0	0.44028 Hartree
107	A1	0	0.45326 Hartree
108	B2	0	0.47444 Hartree
109	B1	0	0.48033 Hartree
110	A1	0	0.49713 Hartree
111	B2	0	0.51134 Hartree
112	A1	0	0.51939 Hartree
113	B2	0	0.52000 Hartree
114	B1	0	0.52219 Hartree
115	A2	0	0.53264 Hartree
116	A1	0	0.54068 Hartree
117	B2	0	0.55502 Hartree
118	B1	0	0.56121 Hartree
119	B1	0	0.58172 Hartree
120	A1	0	0.60118 Hartree
121	A2	0	0.60396 Hartree
122	B1	0	0.61139 Hartree
123	B2	0	0.61993 Hartree
124	A1	0	0.62895 Hartree
125	A1	0	0.64678 Hartree
126	B2	0	0.64788 Hartree
127	A2	0	0.65056 Hartree
128	B1	0	0.66176 Hartree
129	A1	0	0.68445 Hartree
130	B1	0	0.69647 Hartree
131	B2	0	0.69697 Hartree
132	B2	0	0.73638 Hartree
133	A1	0	0.73819 Hartree
134	A2	0	0.73886 Hartree
135	B1	0	0.73891 Hartree
136	A1	0	0.75081 Hartree
137	A2	0	0.76930 Hartree
138	B2	0	0.77986 Hartree
139	A1	0	0.78540 Hartree
140	A1	0	0.78759 Hartree
141	B2	0	0.80675 Hartree
142	A1	0	0.80967 Hartree
143	B2	0	0.81576 Hartree
144	B1	0	0.81806 Hartree
145	A1	0	0.82793 Hartree
146	A2	0	0.84302 Hartree
147	A1	0	0.84993 Hartree
148	B2	0	0.86026 Hartree
149	A1	0	0.91797 Hartree
150	B1	0	0.94533 Hartree
151	A1	0	0.97820 Hartree
152	B2	0	0.98267 Hartree
153	B2	0	1.03905 Hartree
154	A1	0	1.05428 Hartree
155	A2	0	1.12141 Hartree
156	A1	0	1.12600 Hartree
157	B2	0	1.13733 Hartree
158	B1	0	1.15187 Hartree
159	A1	0	1.22439 Hartree
160	A2	0	1.22812 Hartree
161	A1	0	1.23573 Hartree
162	B1	0	1.24089 Hartree
163	A1	0	1.31270 Hartree
164	B1	0	1.32117 Hartree
165	B2	0	1.32985 Hartree
166	A1	0	1.33840 Hartree
167	B2	0	1.35427 Hartree
168	B2	0	1.35871 Hartree
169	A1	0	1.35879 Hartree
170	A1	0	1.49427 Hartree
171	B2	0	1.51729 Hartree
172	A1	0	1.52921 Hartree
173	B2	0	1.55508 Hartree
174	A1	0	1.57557 Hartree
175	B2	0	1.58717 Hartree
176	A2	0	1.58905 Hartree
177	B1	0	1.65740 Hartree
178	B2	0	1.70151 Hartree
179	A1	0	1.73501 Hartree
180	A2	0	1.77827 Hartree
181	A2	0	1.83771 Hartree
182	A1	0	1.84734 Hartree
183	B1	0	1.88073 Hartree
184	A1	0	1.89952 Hartree
185	B1	0	1.93603 Hartree
186	B2	0	1.95347 Hartree
187	A2	0	1.98877 Hartree
188	A1	0	2.04254 Hartree
189	B1	0	2.04510 Hartree
190	B2	0	2.05668 Hartree
191	B2	0	2.07619 Hartree
192	B1	0	2.15493 Hartree
193	A1	0	2.16675 Hartree
194	A1	0	2.21332 Hartree
195	A1	0	2.32475 Hartree
196	B2	0	2.33838 Hartree
197	B2	0	2.45404 Hartree
198	A1	0	2.51939 Hartree
199	B1	0	2.64228 Hartree
200	A1	0	2.66359 Hartree
201	B2	0	2.66377 Hartree
202	A1	0	2.69486 Hartree
203	B2	0	2.74292 Hartree
204	B2	0	2.76029 Hartree
205	A1	0	2.76176 Hartree
206	A2	0	2.83142 Hartree
207	B1	0	2.83979 Hartree
208	A1	0	2.83986 Hartree
209	A2	0	2.84051 Hartree
210	B1	0	2.85288 Hartree
211	B2	0	2.95900 Hartree
212	B2	0	3.00703 Hartree
213	A2	0	3.06440 Hartree
214	A1	0	3.09268 Hartree
215	B1	0	3.10254 Hartree
216	A1	0	3.13105 Hartree
217	B1	0	3.15565 Hartree
218	B2	0	3.20846 Hartree
219	B2	0	3.21791 Hartree
220	A1	0	3.22503 Hartree
221	B1	0	3.29401 Hartree
222	A2	0	3.29871 Hartree
223	A1	0	3.30688 Hartree
224	A2	0	3.31724 Hartree
225	B2	0	3.36001 Hartree
226	B1	0	3.38924 Hartree
227	A1	0	3.38962 Hartree
228	A1	0	3.43552 Hartree
229	B2	0	3.44409 Hartree
230	A1	0	3.46995 Hartree
231	A1	0	3.53574 Hartree
232	A2	0	3.56924 Hartree
233	B2	0	3.57193 Hartree
234	B1	0	3.58125 Hartree
235	A2	0	3.59711 Hartree
236	B1	0	3.60288 Hartree
237	A1	0	3.61871 Hartree
238	B1	0	3.65318 Hartree
239	A2	0	3.74241 Hartree
240	A1	0	3.74769 Hartree
241	B2	0	3.74789 Hartree
242	B2	0	3.81582 Hartree
243	A1	0	3.82803 Hartree
244	A1	0	3.86840 Hartree
245	B2	0	3.87612 Hartree
246	A1	0	3.91932 Hartree
247	B2	0	3.93309 Hartree
248	A1	0	3.94986 Hartree
249	B2	0	3.98149 Hartree
250	A1	0	4.03094 Hartree
251	A1	0	4.44065 Hartree
252	B2	0	4.51843 Hartree
253	A1	0	4.61728 Hartree
254	A1	0	4.78113 Hartree
255	B2	0	4.82037 Hartree
256	B2	0	5.24939 Hartree
257	B1	0	5.76423 Hartree
258	B2	0	5.88048 Hartree
259	A1	0	6.13175 Hartree
260	A2	0	6.21286 Hartree
261	A1	0	6.21856 Hartree
262	B1	0	6.30118 Hartree
263	B2	0	6.32658 Hartree
264	A1	0	6.32948 Hartree
265	A1	0	6.87906 Hartree
266	B1	0	7.59228 Hartree
267	B2	0	7.59770 Hartree
268	A1	0	7.71488 Hartree
269	A1	0	23.62823 Hartree
270	B2	0	23.98150 Hartree
271	A1	0	23.98697 Hartree
272	B2	0	24.02528 Hartree
273	A1	0	24.08245 Hartree
274	A1	0	24.10970 Hartree
275	A1	0	48.09538 Hartree
276	A1	0	103.27644 Hartree
277	B1	0	289.80700 Hartree
278	B2	0	289.81224 Hartree
279	A1	0	289.930931020.92526 Hartree
280	A1	0	999.9 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.20903
2	C	-0.20128
3	C	-0.20903
4	C	-0.21944
5	C	-0.61965
6	C	-0.21944
7	H	0.18710
8	Mg	1.35800
9	Br	-0.66719
10	H	0.18710
11	H	0.20422
12	H	0.20440
13	H	0.20422

Natural Atomic Orbitals

Display Range		- / 280
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999129721	-10.028695766 Hartree
2	C1 Val(2S)	0.952149098	-0.166155731 Hartree
3	C1 Ryd(3S)	0.001324280	1.015212114 Hartree
4	C1 Ryd(4S)	0.000068371	1.813829135 Hartree
5	C1 Ryd(5S)	0.000005433	20.804586834 Hartree
6	C1 Val(2p)	0.995605734	-0.109652760 Hartree
7	C1 Ryd(4p)	0.001296707	0.509479741 Hartree
8	C1 Ryd(3p)	0.000339009	0.321840529 Hartree
9	C1 Ryd(5p)	0.000012091	2.746398977 Hartree
10	C1 Val(2p)	1.143738657	-0.056087924 Hartree
11	C1 Ryd(4p)	0.007198430	0.937928825 Hartree
12	C1 Ryd(3p)	0.000321200	0.414122754 Hartree
13	C1 Ryd(5p)	0.000105890	3.385477714 Hartree
14	C1 Val(2p)	1.097137963	-0.054291925 Hartree
15	C1 Ryd(4p)	0.005260348	0.833967869 Hartree
16	C1 Ryd(3p)	0.000328792	0.530890696 Hartree
17	C1 Ryd(5p)	0.000169479	3.368755147 Hartree
18	C1 Ryd(3d)	0.000276459	1.475499845 Hartree
19	C1 Ryd(4d)	0.000055821	2.851913105 Hartree
20	C1 Ryd(3d)	0.000216858	1.525977127 Hartree
21	C1 Ryd(4d)	0.000113208	2.907980504 Hartree
22	C1 Ryd(3d)	0.000753421	2.136360355 Hartree
23	C1 Ryd(4d)	0.000762864	3.456748497 Hartree
24	C1 Ryd(3d)	0.001058923	1.834368834 Hartree
25	C1 Ryd(4d)	0.000227851	3.230503668 Hartree
26	C1 Ryd(3d)	0.000964756	2.143563879 Hartree
27	C1 Ryd(4d)	0.000404139	3.364280510 Hartree
28	C2 Cor(1S)	1.999143730	-10.030529609 Hartree
29	C2 Val(2S)	0.952062399	-0.166884260 Hartree
30	C2 Ryd(3S)	0.001076897	1.112963739 Hartree
31	C2 Ryd(4S)	0.000088249	1.930173396 Hartree
32	C2 Ryd(5S)	0.000005317	20.643991334 Hartree
33	C2 Val(2p)	0.992260106	-0.110607352 Hartree
34	C2 Ryd(4p)	0.001422780	0.520565556 Hartree
35	C2 Ryd(3p)	0.000393812	0.303685734 Hartree
36	C2 Ryd(5p)	0.000019493	2.746368367 Hartree
37	C2 Val(2p)	1.065990444	-0.052904413 Hartree
38	C2 Ryd(4p)	0.004441486	0.821999181 Hartree
39	C2 Ryd(3p)	0.000450194	0.487243414 Hartree
40	C2 Ryd(5p)	0.000225623	3.401540514 Hartree
41	C2 Val(2p)	1.171666037	-0.057497474 Hartree
42	C2 Ryd(4p)	0.006885568	1.090382622 Hartree
43	C2 Ryd(3p)	0.000317467	0.315083991 Hartree
44	C2 Ryd(5p)	0.000042915	3.413321617 Hartree
45	C2 Ryd(3d)	0.000194163	1.560985243 Hartree
46	C2 Ryd(4d)	0.000119274	2.919968286 Hartree
47	C2 Ryd(3d)	0.000291010	1.461086033 Hartree
48	C2 Ryd(4d)	0.000037392	2.812814593 Hartree
49	C2 Ryd(3d)	0.000793523	2.139169080 Hartree
50	C2 Ryd(4d)	0.000354801	3.410710060 Hartree
51	C2 Ryd(3d)	0.001186675	2.114902612 Hartree
52	C2 Ryd(4d)	0.000190891	3.250144777 Hartree
53	C2 Ryd(3d)	0.000793744	1.906552189 Hartree
54	C2 Ryd(4d)	0.000826967	3.368008342 Hartree
55	C3 Cor(1S)	1.999129721	-10.028695766 Hartree
56	C3 Val(2S)	0.952149098	-0.166155731 Hartree
57	C3 Ryd(3S)	0.001324280	1.015212117 Hartree
58	C3 Ryd(4S)	0.000068371	1.813829254 Hartree
59	C3 Ryd(5S)	0.000005433	20.804586713 Hartree
60	C3 Val(2p)	0.995605734	-0.109652760 Hartree
61	C3 Ryd(4p)	0.001296707	0.509479741 Hartree
62	C3 Ryd(3p)	0.000339009	0.321840529 Hartree
63	C3 Ryd(5p)	0.000012091	2.746398977 Hartree
64	C3 Val(2p)	1.143738657	-0.056087924 Hartree
65	C3 Ryd(4p)	0.007198430	0.937928825 Hartree
66	C3 Ryd(3p)	0.000321200	0.414122754 Hartree
67	C3 Ryd(5p)	0.000105890	3.385477714 Hartree
68	C3 Val(2p)	1.097137963	-0.054291925 Hartree
69	C3 Ryd(4p)	0.005260348	0.833967869 Hartree
70	C3 Ryd(3p)	0.000328792	0.530890696 Hartree
71	C3 Ryd(5p)	0.000169479	3.368755147 Hartree
72	C3 Ryd(3d)	0.000276459	1.475499845 Hartree
73	C3 Ryd(4d)	0.000055821	2.851913105 Hartree
74	C3 Ryd(3d)	0.000216858	1.525977127 Hartree
75	C3 Ryd(4d)	0.000113208	2.907980504 Hartree
76	C3 Ryd(3d)	0.000753421	2.136360355 Hartree
77	C3 Ryd(4d)	0.000762864	3.456748497 Hartree
78	C3 Ryd(3d)	0.001058923	1.834368834 Hartree
79	C3 Ryd(4d)	0.000227851	3.230503668 Hartree
80	C3 Ryd(3d)	0.000964756	2.143563879 Hartree
81	C3 Ryd(4d)	0.000404139	3.364280510 Hartree
82	C4 Cor(1S)	1.999163145	-10.030490560 Hartree
83	C4 Val(2S)	0.950129522	-0.167397402 Hartree
84	C4 Ryd(3S)	0.001442364	1.023945797 Hartree
85	C4 Ryd(4S)	0.000071023	2.014804597 Hartree
86	C4 Ryd(5S)	0.000009701	21.104932092 Hartree
87	C4 Val(2p)	0.998044566	-0.111127026 Hartree
88	C4 Ryd(4p)	0.001088532	0.492974925 Hartree
89	C4 Ryd(3p)	0.000374581	0.376227307 Hartree
90	C4 Ryd(5p)	0.000028364	2.711692206 Hartree
91	C4 Val(2p)	1.157562309	-0.064476839 Hartree
92	C4 Ryd(4p)	0.007226158	0.857788810 Hartree
93	C4 Ryd(3p)	0.000339988	0.409441794 Hartree
94	C4 Ryd(5p)	0.000069475	3.483304259 Hartree
95	C4 Val(2p)	1.092736436	-0.059785558 Hartree
96	C4 Ryd(4p)	0.005220265	0.707986964 Hartree
97	C4 Ryd(3p)	0.000404895	0.471752485 Hartree
98	C4 Ryd(5p)	0.000291668	3.467085463 Hartree
99	C4 Ryd(3d)	0.000196122	1.519226621 Hartree
100	C4 Ryd(4d)	0.000110235	2.791958297 Hartree
101	C4 Ryd(3d)	0.000219716	1.581955537 Hartree
102	C4 Ryd(4d)	0.000103831	2.849870042 Hartree
103	C4 Ryd(3d)	0.000781825	2.055887065 Hartree
104	C4 Ryd(4d)	0.000749743	3.367105664 Hartree
105	C4 Ryd(3d)	0.001185090	1.796689258 Hartree
106	C4 Ryd(4d)	0.000135753	3.124486530 Hartree
107	C4 Ryd(3d)	0.001174228	2.193263148 Hartree
108	C4 Ryd(4d)	0.000581840	3.389972783 Hartree
109	C5 Cor(1S)	1.999000133	-10.016578613 Hartree
110	C5 Val(2S)	1.106319832	-0.242430808 Hartree
111	C5 Ryd(3S)	0.010771007	0.647202928 Hartree
112	C5 Ryd(4S)	0.000196495	1.222474729 Hartree
113	C5 Ryd(5S)	0.000004340	23.190335648 Hartree
114	C5 Val(2p)	0.987617400	-0.107729675 Hartree
115	C5 Ryd(4p)	0.001604418	0.511615748 Hartree
116	C5 Ryd(3p)	0.000155796	0.462995717 Hartree
117	C5 Ryd(5p)	0.000016590	2.723849644 Hartree
118	C5 Val(2p)	1.027884101	-0.043076291 Hartree
119	C5 Ryd(3p)	0.006499242	0.564560977 Hartree
120	C5 Ryd(4p)	0.000146204	0.654763250 Hartree
121	C5 Ryd(5p)	0.000217107	3.612769639 Hartree
122	C5 Val(2p)	1.455259539	-0.151251196 Hartree
123	C5 Ryd(4p)	0.017374913	0.815116161 Hartree
124	C5 Ryd(3p)	0.000211085	0.692619432 Hartree
125	C5 Ryd(5p)	0.000136367	3.348733529 Hartree
126	C5 Ryd(3d)	0.000087044	1.109516245 Hartree
127	C5 Ryd(4d)	0.000222692	3.380720140 Hartree
128	C5 Ryd(3d)	0.000205666	0.974648941 Hartree
129	C5 Ryd(4d)	0.000176305	3.381632181 Hartree
130	C5 Ryd(3d)	0.001392210	1.446405227 Hartree
131	C5 Ryd(4d)	0.000588068	3.731931739 Hartree
132	C5 Ryd(3d)	0.001483166	1.533120500 Hartree
133	C5 Ryd(4d)	0.000213196	3.549053239 Hartree
134	C5 Ryd(3d)	0.001408063	1.267104055 Hartree
135	C5 Ryd(4d)	0.000459975	3.607414850 Hartree
136	C6 Cor(1S)	1.999163145	-10.030490560 Hartree
137	C6 Val(2S)	0.950129522	-0.167397402 Hartree
138	C6 Ryd(3S)	0.001442364	1.023945798 Hartree
139	C6 Ryd(4S)	0.000071023	2.014804818 Hartree
140	C6 Ryd(5S)	0.000009701	21.104931870 Hartree
141	C6 Val(2p)	0.998044566	-0.111127026 Hartree
142	C6 Ryd(4p)	0.001088532	0.492974925 Hartree
143	C6 Ryd(3p)	0.000374581	0.376227308 Hartree
144	C6 Ryd(5p)	0.000028364	2.711692204 Hartree
145	C6 Val(2p)	1.157562309	-0.064476839 Hartree
146	C6 Ryd(4p)	0.007226158	0.857788810 Hartree
147	C6 Ryd(3p)	0.000339988	0.409441794 Hartree
148	C6 Ryd(5p)	0.000069475	3.483304258 Hartree
149	C6 Val(2p)	1.092736436	-0.059785558 Hartree
150	C6 Ryd(4p)	0.005220265	0.707986964 Hartree
151	C6 Ryd(3p)	0.000404895	0.471752486 Hartree
152	C6 Ryd(5p)	0.000291668	3.467085462 Hartree
153	C6 Ryd(3d)	0.000196122	1.519226621 Hartree
154	C6 Ryd(4d)	0.000110235	2.791958297 Hartree
155	C6 Ryd(3d)	0.000219716	1.581955537 Hartree
156	C6 Ryd(4d)	0.000103831	2.849870042 Hartree
157	C6 Ryd(3d)	0.000781825	2.055887065 Hartree
158	C6 Ryd(4d)	0.000749743	3.367105664 Hartree
159	C6 Ryd(3d)	0.001185090	1.796689258 Hartree
160	C6 Ryd(4d)	0.000135753	3.124486530 Hartree
161	C6 Ryd(3d)	0.001174228	2.193263147 Hartree
162	C6 Ryd(4d)	0.000581840	3.389972784 Hartree
163	H7 Val(1S)	0.811598226	0.042066896 Hartree
164	H7 Ryd(2S)	0.000455371	0.984864202 Hartree
165	H7 Ryd(3S)	0.000174150	2.079050097 Hartree
166	H7 Ryd(2p)	0.000220796	1.890741930 Hartree
167	H7 Ryd(2p)	0.000334311	2.816990239 Hartree
168	H7 Ryd(2p)	0.000112459	2.583885264 Hartree
169	Mg8 Cor(1S)	1.999999508	-46.356845799 Hartree
170	Mg8 Cor(2S)	1.999152378	-3.571654894 Hartree
171	Mg8 Val(3S)	0.400321115	-0.068011016 Hartree
172	Mg8 Ryd(4S)	0.000964619	0.730145386 Hartree
173	Mg8 Ryd(5S)	0.000145880	2.784435172 Hartree
174	Mg8 Ryd(6S)	0.000021596	3.001777394 Hartree
175	Mg8 Ryd(7S)	0.000000021	99.632353799 Hartree
176	Mg8 Cor(2p)	1.999695977	-1.877793160 Hartree
177	Mg8 Val(3p)	0.057560883	0.005454686 Hartree
178	Mg8 Ryd(5p)	0.000016633	0.570257536 Hartree
179	Mg8 Ryd(4p)	0.000330275	0.275328106 Hartree
180	Mg8 Ryd(6p)	0.000007005	0.984597238 Hartree
181	Mg8 Ryd(7p)	0.000009140	4.827869355 Hartree
182	Mg8 Cor(2p)	1.999684734	-1.878323618 Hartree
183	Mg8 Val(3p)	0.045668541	0.012530716 Hartree
184	Mg8 Ryd(5p)	0.000393493	0.711204022 Hartree
185	Mg8 Ryd(4p)	0.000336687	0.299066237 Hartree
186	Mg8 Ryd(6p)	0.000009640	0.998282532 Hartree
187	Mg8 Ryd(7p)	0.000004769	4.851428169 Hartree
188	Mg8 Cor(2p)	1.999115597	-1.864651522 Hartree
189	Mg8 Val(3p)	0.125793256	0.171095420 Hartree
190	Mg8 Ryd(6p)	0.002274380	1.343958422 Hartree
191	Mg8 Ryd(4p)	0.000184514	0.477746275 Hartree
192	Mg8 Ryd(5p)	0.000164500	1.050851861 Hartree
193	Mg8 Ryd(7p)	0.000017208	5.013109807 Hartree
194	Mg8 Ryd(4d)	0.000115741	0.504060299 Hartree
195	Mg8 Ryd(3d)	0.000169593	0.436104069 Hartree
196	Mg8 Ryd(4d)	0.003283109	0.792786407 Hartree
197	Mg8 Ryd(3d)	0.000183582	0.694468121 Hartree
198	Mg8 Ryd(4d)	0.001931323	1.000315348 Hartree
199	Mg8 Ryd(3d)	0.000099563	0.938411020 Hartree
200	Mg8 Ryd(4d)	0.000103604	0.547190868 Hartree
201	Mg8 Ryd(3d)	0.000145426	0.498735989 Hartree
202	Mg8 Ryd(4d)	0.003925315	2.066774106 Hartree
203	Mg8 Ryd(3d)	0.000172084	1.009563620 Hartree
204	Br9 Cor(1S)	1.999999998	-480.906706342 Hartree
205	Br9 Cor(2S)	1.999999928	-60.792810395 Hartree
206	Br9 Cor(3S)	1.999766738	-11.625778433 Hartree
207	Br9 Val(4S)	1.938571996	-1.241654994 Hartree
208	Br9 Ryd(6S)	0.001005716	1.289883950 Hartree
209	Br9 Ryd(5S)	0.000384314	0.622837342 Hartree
210	Br9 Ryd(7S)	0.000000993	18.706315506 Hartree
211	Br9 Ryd(8S)	0.000000016	67.451938564 Hartree
212	Br9 Ryd(9S)	0.000000001	988.475247198 Hartree
213	Br9 Cor(2p)	1.999999971	-56.068110398 Hartree
214	Br9 Cor(3p)	1.999991249	-6.659215834 Hartree
215	Br9 Val(4p)	1.952631727	-0.286409127 Hartree
216	Br9 Ryd(6p)	0.000125290	0.674123236 Hartree
217	Br9 Ryd(5p)	0.000012580	0.616246659 Hartree
218	Br9 Ryd(7p)	0.000002117	2.633099085 Hartree
219	Br9 Ryd(8p)	0.000000073	11.987313891 Hartree
220	Br9 Ryd(9p)	0.000000000	284.037269301 Hartree
221	Br9 Cor(2p)	1.999999967	-56.068131654 Hartree
222	Br9 Cor(3p)	1.999991443	-6.659273861 Hartree
223	Br9 Val(4p)	1.951126332	-0.286528293 Hartree
224	Br9 Ryd(6p)	0.000048369	0.683475285 Hartree
225	Br9 Ryd(5p)	0.000002950	0.619295572 Hartree
226	Br9 Ryd(7p)	0.000001818	2.643022609 Hartree
227	Br9 Ryd(8p)	0.000000075	11.986376074 Hartree
228	Br9 Ryd(9p)	0.000000000	284.037112718 Hartree
229	Br9 Cor(2p)	1.999999870	-56.069132530 Hartree
230	Br9 Cor(3p)	1.999915821	-6.662629070 Hartree
231	Br9 Val(4p)	1.807220562	-0.306254721 Hartree
232	Br9 Ryd(6p)	0.000243529	0.857468863 Hartree
233	Br9 Ryd(5p)	0.000296025	0.817561304 Hartree
234	Br9 Ryd(7p)	0.000017050	2.761754023 Hartree
235	Br9 Ryd(8p)	0.000000394	11.986342174 Hartree
236	Br9 Ryd(9p)	0.000000001	284.035165927 Hartree
237	Br9 Cor(3d)	1.999991875	-2.589472471 Hartree
238	Br9 Ryd(4d)	0.000003040	0.352036914 Hartree
239	Br9 Ryd(5d)	0.000000080	2.050526604 Hartree
240	Br9 Ryd(6d)	0.000000010	5.982291028 Hartree
241	Br9 Cor(3d)	1.999966819	-2.592656417 Hartree
242	Br9 Ryd(4d)	0.003857268	0.468825714 Hartree
243	Br9 Ryd(5d)	0.000014400	2.139280785 Hartree
244	Br9 Ryd(6d)	0.000000253	5.986712635 Hartree
245	Br9 Cor(3d)	1.999960560	-2.592700792 Hartree
246	Br9 Ryd(4d)	0.003769571	0.496393910 Hartree
247	Br9 Ryd(5d)	0.000002435	2.151940965 Hartree
248	Br9 Ryd(6d)	0.000000030	5.987404726 Hartree
249	Br9 Cor(3d)	1.999990005	-2.589468854 Hartree
250	Br9 Ryd(4d)	0.000003164	0.356580260 Hartree
251	Br9 Ryd(5d)	0.000000079	2.054090886 Hartree
252	Br9 Ryd(6d)	0.000000005	5.982686972 Hartree
253	Br9 Cor(3d)	1.999939729	-2.593873996 Hartree
254	Br9 Ryd(4d)	0.008293692	0.751781048 Hartree
255	Br9 Ryd(5d)	0.000037735	2.179778092 Hartree
256	Br9 Ryd(6d)	0.000000858	5.985262827 Hartree
257	H10 Val(1S)	0.811598226	0.042066896 Hartree
258	H10 Ryd(2S)	0.000455371	0.984864201 Hartree
259	H10 Ryd(3S)	0.000174150	2.079050097 Hartree
260	H10 Ryd(2p)	0.000220796	1.890741930 Hartree
261	H10 Ryd(2p)	0.000334311	2.816990239 Hartree
262	H10 Ryd(2p)	0.000112459	2.583885264 Hartree
263	H11 Val(1S)	0.794374626	0.046190298 Hartree
264	H11 Ryd(2S)	0.000567999	1.063391059 Hartree
265	H11 Ryd(3S)	0.000155403	1.999258293 Hartree
266	H11 Ryd(2p)	0.000201966	1.914363280 Hartree
267	H11 Ryd(2p)	0.000325481	2.793774266 Hartree
268	H11 Ryd(2p)	0.000151773	2.626887731 Hartree
269	H12 Val(1S)	0.794301479	0.045726019 Hartree
270	H12 Ryd(2S)	0.000463677	1.081237416 Hartree
271	H12 Ryd(3S)	0.000158210	1.951405132 Hartree
272	H12 Ryd(2p)	0.000198182	1.913946652 Hartree
273	H12 Ryd(2p)	0.000053979	2.547120743 Hartree
274	H12 Ryd(2p)	0.000423477	2.880552772 Hartree
275	H13 Val(1S)	0.794374626	0.046190298 Hartree
276	H13 Ryd(2S)	0.000567999	1.063391058 Hartree
277	H13 Ryd(3S)	0.000155403	1.999258293 Hartree
278	H13 Ryd(2p)	0.000201966	1.914363280 Hartree
279	H13 Ryd(2p)	0.000325481	2.793774266 Hartree
280	H13 Ryd(2p)	0.000151773	2.626887731 Hartree

Natural Hybrid Orbitals

Display Range		- / 280
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(35.66%)p1.80(64.23%)d0.00(0.11%)	0.997165985	-0.063705452 Hartree
2	BD(1)C2(C1) 2s(35.77%)p1.79(64.12%)d0.00(0.11%)	0.998828789	-0.062908683 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.996436494	-0.110552176 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.993228960	-0.111579626 Hartree
5	BD(1)C1(C6) 1s(36.09%)p1.77(63.80%)d0.00(0.10%)	1.004996694	-0.063169510 Hartree
6	BD(1)C6(C1) 6s(36.06%)p1.77(63.84%)d0.00(0.10%)	0.998522014	-0.066452027 Hartree
7	BD(1)C1(H13) 1s(28.13%)p2.55(71.83%)d0.00(0.05%)	1.198093452	-0.130171884 Hartree
8	BD(1)H13(C1) 13s(99.96%)p0.00(0.04%)	0.794738115	0.048343846 Hartree
9	BD(1)C2(C3) 2s(35.77%)p1.79(64.12%)d0.00(0.11%)	0.998828789	-0.062908683 Hartree
10	BD(1)C3(C2) 3s(35.66%)p1.80(64.23%)d0.00(0.11%)	0.997165985	-0.063705452 Hartree
11	BD(1)C2(H12) 2s(28.33%)p2.53(71.63%)d0.00(0.05%)	1.199153507	-0.131645573 Hartree
12	BD(1)H12(C2) 12s(99.96%)p0.00(0.04%)	0.794666987	0.047844923 Hartree
13	BD(1)C3(C4) 3s(36.09%)p1.77(63.80%)d0.00(0.10%)	1.004996694	-0.063169510 Hartree
14	BD(1)C4(C3) 4s(36.06%)p1.77(63.84%)d0.00(0.10%)	0.998522014	-0.066452027 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.996409765	-0.110237973 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.998665561	-0.111760362 Hartree
17	BD(1)C3(H11) 3s(28.13%)p2.55(71.83%)d0.00(0.05%)	1.198093452	-0.130171884 Hartree
18	BD(1)H11(C3) 11s(99.96%)p0.00(0.04%)	0.794738115	0.048343846 Hartree
19	BD(1)C4(C5) 4s(37.14%)p1.69(62.77%)d0.00(0.10%)	1.023062070	-0.083313702 Hartree
20	BD(1)C5(C4) 5s(36.98%)p1.70(62.87%)d0.00(0.15%)	0.972142319	-0.057369136 Hartree
21	BD(1)C4(H10) 4s(26.72%)p2.74(73.22%)d0.00(0.06%)	1.185448737	-0.124148237 Hartree
22	BD(1)H10(C4) 10s(99.96%)p0.00(0.04%)	0.811912404	0.044083810 Hartree
23	BD(1)C5(C6) 5s(36.98%)p1.70(62.87%)d0.00(0.15%)	0.972142319	-0.057369136 Hartree
24	BD(1)C6(C5) 6s(37.14%)p1.69(62.77%)d0.00(0.10%)	1.023062070	-0.083313702 Hartree
25	BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.988614975	-0.104159736 Hartree
26	BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.998600999	-0.110974948 Hartree
27	BD(1)C6(H7) 6s(26.72%)p2.74(73.22%)d0.00(0.06%)	1.185448737	-0.124148237 Hartree
28	BD(1)H7(C6) 7s(99.96%)p0.00(0.04%)	0.811912404	0.044083810 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999132674	-10.029018240 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999146509	-10.030838415 Hartree
31	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999132674	-10.029018240 Hartree
32	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999166108	-10.030840867 Hartree
33	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998998554	-10.016727178 Hartree
34	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999166108	-10.030840867 Hartree
35	CR(1)Mg8 s(100.00%)	1.999999508	-46.356845799 Hartree
36	CR(2)Mg8 s(100.00%)	1.999152378	-3.571654894 Hartree
37	CR(3)Mg8 s(0.00%)p1.00(100.00%)	1.999695977	-1.877793160 Hartree
38	CR(4)Mg8 s(0.00%)p1.00(100.00%)	1.999684734	-1.878323618 Hartree
39	CR(5)Mg8 s(0.00%)p1.00(100.00%)	1.999115597	-1.864651522 Hartree
40	CR(1)Br9 s(100.00%)	1.999999998	-480.906705319 Hartree
41	CR(2)Br9 s(100.00%)	1.999999928	-60.792805457 Hartree
42	CR(3)Br9 s(100.00%)p0.00(0.00%)	1.999763321	-11.625881131 Hartree
43	CR(4)Br9 s(0.00%)p1.00(100.00%)	1.999999971	-56.068110020 Hartree
44	CR(5)Br9 s(0.00%)p1.00(100.00%)	1.999991229	-6.659195843 Hartree
45	CR(6)Br9 s(0.00%)p1.00(100.00%)	1.999999967	-56.068131273 Hartree
46	CR(7)Br9 s(0.00%)p1.00(100.00%)	1.999991420	-6.659251889 Hartree
47	CR(8)Br9 s(0.00%)p1.00(100.00%)	1.999999870	-56.069133368 Hartree
48	CR(9)Br9 s(0.00%)p1.00(100.00%)	1.999914154	-6.662730918 Hartree
49	CR(10)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999991875	-2.589472471 Hartree
50	CR(11)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999966808	-2.592656523 Hartree
51	CR(12)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999960549	-2.592700897 Hartree
52	CR(13)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999990005	-2.589468854 Hartree
53	CR(14)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999938462	-2.593876573 Hartree
54	LP(1)C5 s(26.18%)p2.82(73.77%)d0.00(0.05%)	1.673894536	-0.295607012 Hartree
55	LP*(1)Mg8 s(99.43%)p0.00(0.10%)d0.00(0.47%)	0.402582997	-0.047952931 Hartree
56	LP*(2)Mg8 s(0.55%)p99.99(98.06%)d2.49(1.38%)	0.128389022	0.170910423 Hartree
57	LP*(3)Mg8 s(0.00%)p1.00(99.14%)d0.01(0.86%)	0.058090165	0.009459233 Hartree
58	LP*(4)Mg8 s(0.00%)p1.00(96.15%)d0.04(3.85%)	0.047658650	0.034791042 Hartree
59	LP(1)Br9 s(77.70%)p0.29(22.28%)d0.00(0.02%)	1.988850256	-1.034099557 Hartree
60	LP(2)Br9 s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.956518564	-0.286991905 Hartree
61	LP(3)Br9 s(0.00%)p1.00(99.81%)d0.00(0.19%)	1.954932330	-0.287101629 Hartree
62	LP(4)Br9 s(22.32%)p3.46(77.24%)d0.02(0.44%)	1.766389366	-0.512032661 Hartree
63	RY*(1)C1 s(1.22%)p74.67(90.96%)d6.42(7.82%)	0.007408677	1.171076241 Hartree
64	RY*(2)C1 s(0.22%)p99.99(99.42%)d1.69(0.37%)	0.002164928	1.363579367 Hartree
65	RY*(3)C1 s(0.00%)p1.00(83.38%)d0.20(16.62%)	0.001104583	0.417386059 Hartree
66	RY*(4)C1 s(58.05%)p0.05(3.05%)d0.67(38.90%)	0.001068196	1.412221628 Hartree
67	RY*(5)C1 s(1.75%)p21.24(37.23%)d34.81(61.02%)	0.000618730	1.701983821 Hartree
68	RY*(6)C1 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000373618	2.940065880 Hartree
69	RY*(7)C1 s(6.90%)p5.85(40.37%)d7.64(52.73%)	0.000147221	1.594265889 Hartree
70	RY*(8)C1 s(26.13%)p0.87(22.79%)d1.95(51.08%)	0.000105134	1.584473676 Hartree
71	RY*(9)C1 s(29.73%)p0.77(23.04%)d1.59(47.23%)	0.000071529	2.462869774 Hartree
72	RY*(10)C1 s(5.28%)p15.30(80.74%)d2.65(13.99%)	0.000065086	2.259093303 Hartree
73	RY*(11)C1 s(13.26%)p2.81(37.21%)d3.74(49.53%)	0.000028907	2.077340083 Hartree
74	RY*(12)C1 s(14.18%)p1.09(15.43%)d4.96(70.39%)	0.000022181	1.918298000 Hartree
75	RY*(13)C1 s(0.00%)p1.00(10.07%)d8.93(89.93%)	0.000000432	1.943716107 Hartree
76	RY*(14)C1 s(0.00%)p1.00(5.99%)d15.69(94.01%)	0.000000538	1.837224577 Hartree
77	RY*(15)C1 s(94.84%)p0.01(1.07%)d0.04(4.09%)	0.000002208	20.343243328 Hartree
78	RY*(16)C1 s(0.00%)p1.00(0.70%)d99.99(99.30%)	0.000000089	1.988413303 Hartree
79	RY*(17)C1 s(1.35%)p31.79(42.94%)d41.25(55.71%)	0.000008377	2.570598161 Hartree
80	RY*(18)C1 s(2.25%)p38.55(86.68%)d4.93(11.08%)	0.000001693	2.925504627 Hartree
81	RY*(19)C1 s(44.63%)p0.17(7.67%)d1.07(47.69%)	0.000005503	2.547708337 Hartree
82	RY*(20)C1 s(0.34%)p34.12(11.55%)d99.99(88.11%)	0.000002442	3.319174337 Hartree
83	RY*(21)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000094	0.431046142 Hartree
84	RY*(22)C1 s(0.00%)p1.00(99.73%)d0.00(0.27%)	0.000000038	2.782137175 Hartree
85	RY*(1)C2 s(0.63%)p99.99(89.11%)d16.32(10.26%)	0.006649182	1.262870031 Hartree
86	RY*(2)C2 s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.002139310	1.399437871 Hartree
87	RY*(3)C2 s(0.00%)p1.00(86.63%)d0.15(13.37%)	0.001139892	0.400294879 Hartree
88	RY*(4)C2 s(50.05%)p0.05(2.55%)d0.95(47.40%)	0.000787014	1.403671005 Hartree
89	RY*(5)C2 s(0.00%)p1.00(52.21%)d0.92(47.79%)	0.000585931	1.606531124 Hartree
90	RY*(6)C2 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000368408	2.995910082 Hartree
91	RY*(7)C2 s(50.39%)p0.17(8.42%)d0.82(41.19%)	0.000149410	1.872663749 Hartree
92	RY*(8)C2 s(17.07%)p0.99(16.87%)d3.87(66.06%)	0.000107493	2.858938389 Hartree
93	RY*(9)C2 s(0.00%)p1.00(74.56%)d0.34(25.44%)	0.000073627	2.266747172 Hartree
94	RY*(10)C2 s(48.87%)p0.40(19.45%)d0.65(31.69%)	0.000050337	1.448834611 Hartree
95	RY*(11)C2 s(0.00%)p1.00(16.64%)d5.01(83.36%)	0.000026933	2.816425777 Hartree
96	RY*(12)C2 s(6.50%)p11.20(72.80%)d3.18(20.70%)	0.000002065	3.381768026 Hartree
97	RY*(13)C2 s(90.27%)p0.01(1.15%)d0.10(8.58%)	0.000000756	19.390122258 Hartree
98	RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.479362581 Hartree
99	RY*(15)C2 s(0.00%)p1.00(11.78%)d7.49(88.22%)	0.000000318	1.374464316 Hartree
100	RY*(16)C2 s(0.00%)p1.00(1.59%)d61.87(98.41%)	0.000000083	2.871330690 Hartree
101	RY*(17)C2 s(0.00%)p1.00(56.89%)d0.76(43.11%)	0.000003190	2.154845488 Hartree
102	RY*(18)C2 s(18.41%)p1.69(31.08%)d2.74(50.51%)	0.000008527	3.113571911 Hartree
103	RY*(19)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000368	0.412423055 Hartree
104	RY*(20)C2 s(13.97%)p0.22(3.10%)d5.94(82.93%)	0.000000686	3.339691208 Hartree
105	RY*(21)C2 s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.000000002	2.792660484 Hartree
106	RY*(22)C2 s(3.95%)p14.05(55.55%)d10.24(40.50%)	0.000000872	1.070553843 Hartree
107	RY*(1)C3 s(1.22%)p74.67(90.96%)d6.42(7.82%)	0.007408677	1.171076241 Hartree
108	RY*(2)C3 s(0.22%)p99.99(99.42%)d1.69(0.37%)	0.002164928	1.363579368 Hartree
109	RY*(3)C3 s(0.00%)p1.00(82.83%)d0.21(17.17%)	0.001144600	0.450828107 Hartree
110	RY*(4)C3 s(58.05%)p0.05(3.05%)d0.67(38.90%)	0.001068196	1.412221629 Hartree
111	RY*(5)C3 s(1.75%)p21.24(37.23%)d34.81(61.02%)	0.000618730	1.701983825 Hartree
112	RY*(6)C3 s(0.00%)p1.00(0.73%)d99.99(99.27%)	0.000360330	2.906378604 Hartree
113	RY*(7)C3 s(6.90%)p5.85(40.37%)d7.64(52.73%)	0.000147221	1.594265911 Hartree
114	RY*(8)C3 s(26.13%)p0.87(22.79%)d1.95(51.08%)	0.000105134	1.584473727 Hartree
115	RY*(9)C3 s(29.73%)p0.77(23.04%)d1.59(47.23%)	0.000071529	2.462869975 Hartree
116	RY*(10)C3 s(5.28%)p15.30(80.74%)d2.65(13.99%)	0.000065086	2.259093324 Hartree
117	RY*(11)C3 s(13.26%)p2.81(37.21%)d3.74(49.53%)	0.000028907	2.077339929 Hartree
118	RY*(12)C3 s(14.18%)p1.09(15.43%)d4.96(70.39%)	0.000022181	1.918298119 Hartree
119	RY*(13)C3 s(0.00%)p1.00(9.26%)d9.80(90.74%)	0.000000385	2.036951137 Hartree
120	RY*(14)C3 s(0.00%)p1.00(6.79%)d13.74(93.21%)	0.000000581	1.746839291 Hartree
121	RY*(15)C3 s(94.84%)p0.01(1.07%)d0.04(4.09%)	0.000002208	20.343243298 Hartree
122	RY*(16)C3 s(0.00%)p1.00(0.73%)d99.99(99.27%)	0.000000090	1.987896566 Hartree
123	RY*(17)C3 s(1.35%)p31.79(42.94%)d41.25(55.71%)	0.000008377	2.570598146 Hartree
124	RY*(18)C3 s(2.25%)p38.55(86.68%)d4.93(11.08%)	0.000001693	2.925504645 Hartree
125	RY*(19)C3 s(44.63%)p0.17(7.67%)d1.07(47.69%)	0.000005503	2.547708067 Hartree
126	RY*(20)C3 s(0.34%)p34.12(11.55%)d99.99(88.11%)	0.000002442	3.319174367 Hartree
127	RY*(21)C3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000094	0.431149533 Hartree
128	RY*(22)C3 s(0.00%)p1.00(99.72%)d0.00(0.28%)	0.000000040	2.779631803 Hartree
129	RY*(1)C4 s(1.85%)p48.24(89.11%)d4.89(9.04%)	0.007982962	1.106505003 Hartree
130	RY*(2)C4 s(1.96%)p47.70(93.45%)d2.34(4.59%)	0.002872732	1.252018120 Hartree
131	RY*(3)C4 s(0.00%)p1.00(83.81%)d0.19(16.19%)	0.001087448	0.517616918 Hartree
132	RY*(4)C4 s(21.32%)p1.42(30.30%)d2.27(48.39%)	0.001004693	1.198197804 Hartree
133	RY*(5)C4 s(24.81%)p0.98(24.43%)d2.05(50.76%)	0.000715392	1.886584694 Hartree
134	RY*(6)C4 s(0.00%)p1.00(2.74%)d35.55(97.26%)	0.000380529	2.767445492 Hartree
135	RY*(7)C4 s(32.48%)p0.30(9.69%)d1.78(57.83%)	0.000175074	2.355112071 Hartree
136	RY*(8)C4 s(26.80%)p0.39(10.48%)d2.34(62.72%)	0.000157683	1.674908122 Hartree
137	RY*(9)C4 s(14.69%)p2.21(32.42%)d3.60(52.89%)	0.000049906	1.700663374 Hartree
138	RY*(10)C4 s(12.17%)p4.09(49.76%)d3.13(38.08%)	0.000053137	2.435574719 Hartree
139	RY*(11)C4 s(0.00%)p1.00(22.68%)d3.41(77.32%)	0.000032055	1.100230440 Hartree
140	RY*(12)C4 s(12.68%)p4.19(53.18%)d2.69(34.14%)	0.000021541	2.486697644 Hartree
141	RY*(13)C4 s(21.48%)p2.78(59.78%)d0.87(18.74%)	0.000022126	1.564486188 Hartree
142	RY*(14)C4 s(0.00%)p1.00(5.61%)d16.81(94.39%)	0.000000018	2.712962455 Hartree
143	RY*(15)C4 s(21.52%)p0.58(12.41%)d3.07(66.07%)	0.000005644	2.686577637 Hartree
144	RY*(16)C4 s(0.00%)p1.00(3.08%)d31.44(96.92%)	0.000000084	1.927127672 Hartree
145	RY*(17)C4 s(1.02%)p86.69(88.54%)d10.22(10.44%)	0.000006539	2.945669181 Hartree
146	RY*(18)C4 s(0.00%)p1.00(82.57%)d0.21(17.43%)	0.000000238	0.551170422 Hartree
147	RY*(19)C4 s(6.88%)p5.19(35.68%)d8.35(57.44%)	0.000003085	2.215002921 Hartree
148	RY*(20)C4 s(3.14%)p3.23(10.15%)d27.62(86.71%)	0.000005476	3.190601787 Hartree
149	RY*(21)C4 s(0.00%)p1.00(99.53%)d0.00(0.47%)	0.000000013	2.747984870 Hartree
150	RY*(22)C4 s(97.29%)p0.01(0.80%)d0.02(1.91%)	0.000000509	20.752451917 Hartree
151	RY*(1)C5 s(3.41%)p27.00(92.21%)d1.28(4.38%)	0.007329593	0.969154980 Hartree
152	RY*(2)C5 s(0.00%)p1.00(88.04%)d0.14(11.96%)	0.002163645	1.009755617 Hartree
153	RY*(3)C5 s(71.88%)p0.14(9.75%)d0.26(18.38%)	0.001615991	0.902925877 Hartree
154	RY*(4)C5 s(0.00%)p1.00(83.97%)d0.19(16.03%)	0.001079559	0.501890159 Hartree
155	RY*(5)C5 s(0.00%)p1.00(31.69%)d2.16(68.31%)	0.000459131	1.608236370 Hartree
156	RY*(6)C5 s(5.96%)p2.95(17.58%)d12.84(76.46%)	0.000455671	1.798903344 Hartree
157	RY*(7)C5 s(0.00%)p1.00(0.18%)d99.99(99.82%)	0.000365408	2.972732737 Hartree
158	RY*(8)C5 s(13.46%)p0.22(2.99%)d6.21(83.55%)	0.000124970	1.445285477 Hartree
159	RY*(9)C5 s(0.00%)p1.00(93.95%)d0.06(6.05%)	0.000065701	3.245246142 Hartree
160	RY*(10)C5 s(23.65%)p1.78(42.17%)d1.45(34.18%)	0.000075250	1.093654593 Hartree
161	RY*(11)C5 s(0.00%)p1.00(13.48%)d6.42(86.52%)	0.000042408	2.969111105 Hartree
162	RY*(12)C5 s(0.00%)p1.00(18.21%)d4.49(81.79%)	0.000020749	1.409447497 Hartree
163	RY*(13)C5 s(0.00%)p1.00(72.97%)d0.37(27.03%)	0.000013643	1.159042568 Hartree
164	RY*(14)C5 s(42.10%)p1.29(54.31%)d0.09(3.59%)	0.000014399	2.543718009 Hartree
165	RY*(15)C5 s(15.20%)p1.03(15.66%)d4.55(69.14%)	0.000015399	5.263564194 Hartree
166	RY*(16)C5 s(0.00%)p1.00(4.76%)d20.00(95.24%)	0.000001894	2.774691974 Hartree
167	RY*(17)C5 s(0.00%)p1.00(95.48%)d0.05(4.52%)	0.000001789	0.600052016 Hartree
168	RY*(18)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000005	1.512776234 Hartree
169	RY*(19)C5 s(39.67%)p1.49(58.92%)d0.04(1.42%)	0.000007537	2.006398949 Hartree
170	RY*(20)C5 s(0.55%)p5.80(3.22%)d99.99(96.23%)	0.000002634	3.501611560 Hartree
171	RY*(21)C5 s(0.00%)p1.00(97.44%)d0.03(2.56%)	0.000001532	2.769818059 Hartree
172	RY*(22)C5 s(83.98%)p0.04(3.57%)d0.15(12.45%)	0.000001341	20.340732676 Hartree
173	RY*(1)C6 s(1.85%)p48.24(89.11%)d4.89(9.04%)	0.007982962	1.106505003 Hartree
174	RY*(2)C6 s(1.96%)p47.70(93.45%)d2.34(4.59%)	0.002872732	1.252018120 Hartree
175	RY*(3)C6 s(0.00%)p1.00(82.69%)d0.21(17.31%)	0.001181269	0.581404528 Hartree
176	RY*(4)C6 s(21.32%)p1.42(30.30%)d2.27(48.39%)	0.001004693	1.198197809 Hartree
177	RY*(5)C6 s(24.81%)p0.98(24.43%)d2.05(50.76%)	0.000715392	1.886584687 Hartree
178	RY*(6)C6 s(0.00%)p1.00(3.80%)d25.29(96.20%)	0.000351288	2.703273523 Hartree
179	RY*(7)C6 s(32.48%)p0.30(9.69%)d1.78(57.83%)	0.000175074	2.355112015 Hartree
180	RY*(8)C6 s(26.80%)p0.39(10.48%)d2.34(62.72%)	0.000157683	1.674908225 Hartree
181	RY*(9)C6 s(16.62%)p1.67(27.70%)d3.35(55.68%)	0.000049695	1.742238700 Hartree
182	RY*(10)C6 s(10.24%)p5.32(54.47%)d3.45(35.29%)	0.000053349	2.393999139 Hartree
183	RY*(11)C6 s(0.00%)p1.00(22.73%)d3.40(77.27%)	0.000032037	1.099638214 Hartree
184	RY*(12)C6 s(12.68%)p4.15(52.66%)d2.73(34.66%)	0.000021397	2.476964321 Hartree
185	RY*(13)C6 s(21.49%)p2.81(60.29%)d0.85(18.22%)	0.000022269	1.574221171 Hartree
186	RY*(14)C6 s(0.00%)p1.00(19.33%)d4.17(80.67%)	0.000000015	2.479168220 Hartree
187	RY*(15)C6 s(19.66%)p0.48(9.45%)d3.61(70.89%)	0.000006496	2.731108795 Hartree
188	RY*(16)C6 s(0.00%)p1.00(2.82%)d34.49(97.18%)	0.000000069	1.916540210 Hartree
189	RY*(17)C6 s(1.73%)p51.30(88.55%)d5.63(9.73%)	0.000005922	3.020566481 Hartree
190	RY*(18)C6 s(0.00%)p1.00(69.12%)d0.45(30.88%)	0.000000256	0.796742086 Hartree
191	RY*(19)C6 s(5.48%)p6.71(36.77%)d10.54(57.75%)	0.000003134	2.259461994 Hartree
192	RY*(20)C6 s(5.60%)p2.11(11.82%)d14.75(82.58%)	0.000005142	3.046013967 Hartree
193	RY*(21)C6 s(0.00%)p1.00(99.53%)d0.00(0.47%)	0.000000014	2.746986075 Hartree
194	RY*(22)C6 s(97.39%)p0.01(0.98%)d0.02(1.63%)	0.000000559	20.733150756 Hartree
195	RY*(1)H7 s(98.01%)p0.02(1.99%)	0.000464631	1.101409062 Hartree
196	RY*(2)H7 s(0.00%)p1.00(100.00%)	0.000220796	1.890741930 Hartree
197	RY*(3)H7 s(87.16%)p0.15(12.84%)	0.000190721	2.226081558 Hartree
198	RY*(4)H7 s(10.01%)p8.99(89.99%)	0.000075657	2.464337613 Hartree
199	RY*(5)H7 s(4.86%)p19.58(95.14%)	0.000031104	2.670944654 Hartree
200	RY*(1)Mg8 s(0.00%)p1.00(9.52%)d9.51(90.48%)	0.003270523	0.678288257 Hartree
201	RY*(2)Mg8 s(11.45%)p6.45(73.89%)d1.28(14.66%)	0.002700697	0.883829916 Hartree
202	RY*(3)Mg8 s(0.00%)p1.00(88.33%)d0.13(11.67%)	0.000590974	0.411607805 Hartree
203	RY*(4)Mg8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000285244	0.186193041 Hartree
204	RY*(5)Mg8 s(4.99%)p2.44(12.19%)d16.58(82.82%)	0.000231833	0.444668073 Hartree
205	RY*(6)Mg8 s(57.72%)p0.46(26.35%)d0.28(15.92%)	0.000161734	2.348976428 Hartree
206	RY*(7)Mg8 s(0.00%)p1.00(28.63%)d2.49(71.37%)	0.000149064	0.999159906 Hartree
207	RY*(8)Mg8 s(17.91%)p2.31(41.43%)d2.27(40.66%)	0.000053919	1.149978394 Hartree
208	RY*(9)Mg8 s(13.24%)p0.42(5.51%)d6.13(81.24%)	0.000061275	1.324371848 Hartree
209	RY*(10)Mg8 s(0.00%)p1.00(59.96%)d0.67(40.04%)	0.000030061	0.620951715 Hartree
210	RY*(11)Mg8 s(10.42%)p6.34(66.06%)d2.26(23.52%)	0.000031176	0.675981873 Hartree
211	RY*(12)Mg8 s(79.93%)p0.05(4.37%)d0.20(15.70%)	0.000011630	1.196740854 Hartree
212	RY*(13)Mg8 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.000001465	4.831472865 Hartree
213	RY*(14)Mg8 s(55.64%)p0.72(39.93%)d0.08(4.43%)	0.000004130	2.624796617 Hartree
214	RY*(15)Mg8 s(0.00%)p1.00(91.04%)d0.10(8.96%)	0.000002102	0.344487745 Hartree
215	RY*(16)Mg8 s(5.50%)p16.06(88.31%)d1.13(6.20%)	0.000001324	5.444276851 Hartree
216	RY*(17)Mg8 s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.000010915	0.565229979 Hartree
217	RY*(18)Mg8 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000006849	0.984552496 Hartree
218	RY*(19)Mg8 s(99.98%)p0.00(0.01%)d0.00(0.01%)	0.000000013	99.681329963 Hartree
219	RY*(20)Mg8 s(0.00%)p1.00(0.53%)d99.99(99.47%)	0.000008609	0.737270874 Hartree
220	RY*(21)Mg8 s(38.98%)p1.06(41.44%)d0.50(19.58%)	0.000003267	1.441811724 Hartree
221	RY*(22)Mg8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000090	0.753971328 Hartree
222	RY*(23)Mg8 s(4.24%)p0.55(2.34%)d22.01(93.42%)	0.000000503	0.920007070 Hartree
223	RY*(24)Mg8 s(0.00%)p1.00(27.97%)d2.57(72.03%)	0.000009444	0.874458437 Hartree
224	RY*(25)Mg8 s(0.00%)p1.00(99.16%)d0.01(0.84%)	0.000003218	1.039579366 Hartree
225	RY*(26)Mg8 s(0.00%)p1.00(99.79%)d0.00(0.21%)	0.000002604	4.830689773 Hartree
226	RY*(1)Br9 s(58.78%)p0.59(34.87%)d0.11(6.36%)	0.000684079	0.684950563 Hartree
227	RY*(2)Br9 s(0.00%)p1.00(71.52%)d0.40(28.48%)	0.000119787	0.845892533 Hartree
228	RY*(3)Br9 s(7.75%)p1.46(11.31%)d10.44(80.94%)	0.000090555	0.528316223 Hartree
229	RY*(4)Br9 s(29.18%)p2.38(69.57%)d0.04(1.25%)	0.000041518	0.671606320 Hartree
230	RY*(5)Br9 s(71.64%)p0.31(21.88%)d0.09(6.48%)	0.000016562	0.610260855 Hartree
231	RY*(6)Br9 s(99.95%)p0.00(0.01%)d0.00(0.04%)	0.000000205	19.434563755 Hartree
232	RY*(7)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000001135	0.725834850 Hartree
233	RY*(8)Br9 s(0.00%)p1.00(99.68%)d0.00(0.32%)	0.000000541	2.767343315 Hartree
234	RY*(9)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000053	12.000870557 Hartree
235	RY*(10)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	284.041411668 Hartree
236	RY*(11)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000009151	0.683475531 Hartree
237	RY*(12)Br9 s(0.00%)p1.00(100.00%)	0.000002014	0.619294370 Hartree
238	RY*(13)Br9 s(0.00%)p1.00(100.00%)	0.000001817	2.643022730 Hartree
239	RY*(14)Br9 s(0.00%)p1.00(100.00%)	0.000000063	11.986376778 Hartree
240	RY*(15)Br9 s(0.00%)p1.00(100.00%)	0.000000000	284.037112806 Hartree
241	RY*(16)Br9 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000013	67.474990151 Hartree
242	RY*(17)Br9 s(26.34%)p2.47(65.11%)d0.32(8.55%)	0.000000891	0.635094754 Hartree
243	RY*(18)Br9 s(2.32%)p41.88(97.13%)d0.24(0.55%)	0.000003320	3.145849055 Hartree
244	RY*(19)Br9 s(0.19%)p99.99(99.81%)d0.03(0.01%)	0.000000116	12.019403475 Hartree
245	RY*(20)Br9 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000001	284.031790903 Hartree
246	RY*(21)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000003040	0.352036914 Hartree
247	RY*(22)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000080	2.050526604 Hartree
248	RY*(23)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000010	5.982291028 Hartree
249	RY*(24)Br9 s(0.00%)p1.00(21.51%)d3.65(78.49%)	0.000002878	0.392371591 Hartree
250	RY*(25)Br9 s(0.00%)p1.00(7.36%)d12.59(92.64%)	0.000000737	1.841855822 Hartree
251	RY*(26)Br9 s(0.00%)p1.00(0.13%)d99.99(99.87%)	0.000000041	5.927853485 Hartree
252	RY*(27)Br9 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000005886	0.496924175 Hartree
253	RY*(28)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000325	2.151961450 Hartree
254	RY*(29)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000028	5.987405104 Hartree
255	RY*(30)Br9 s(0.15%)p0.06(0.01%)d99.99(99.84%)	0.000003043	0.356633441 Hartree
256	RY*(31)Br9 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000072	2.053899773 Hartree
257	RY*(32)Br9 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000000002	5.982612006 Hartree
258	RY*(33)Br9 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	988.489157579 Hartree
259	RY*(34)Br9 s(3.56%)p0.19(0.67%)d26.90(95.77%)	0.000002413	2.178082280 Hartree
260	RY*(35)Br9 s(0.13%)p0.76(0.10%)d99.99(99.77%)	0.000000068	6.015908305 Hartree
261	RY*(1)H10 s(98.01%)p0.02(1.99%)	0.000464631	1.101409061 Hartree
262	RY*(2)H10 s(0.00%)p1.00(100.00%)	0.000220796	1.890741930 Hartree
263	RY*(3)H10 s(87.16%)p0.15(12.84%)	0.000190721	2.226081558 Hartree
264	RY*(4)H10 s(10.01%)p8.99(89.99%)	0.000075657	2.464337613 Hartree
265	RY*(5)H10 s(4.86%)p19.58(95.14%)	0.000031104	2.670944655 Hartree
266	RY*(1)H11 s(99.61%)p0.00(0.39%)	0.000570481	1.105988893 Hartree
267	RY*(2)H11 s(0.00%)p1.00(100.00%)	0.000201966	1.914363280 Hartree
268	RY*(3)H11 s(92.33%)p0.08(7.67%)	0.000165598	2.154737452 Hartree
269	RY*(4)H11 s(0.01%)p99.99(99.99%)	0.000060094	2.542470760 Hartree
270	RY*(5)H11 s(8.09%)p11.37(91.91%)	0.000040995	2.677960695 Hartree
271	RY*(1)H12 s(99.66%)p0.00(0.34%)	0.000465424	1.117924610 Hartree
272	RY*(2)H12 s(0.00%)p1.00(100.00%)	0.000198182	1.913946652 Hartree
273	RY*(3)H12 s(89.77%)p0.11(10.23%)	0.000172213	2.159454177 Hartree
274	RY*(4)H12 s(0.00%)p1.00(100.00%)	0.000053979	2.547120743 Hartree
275	RY*(5)H12 s(10.61%)p8.43(89.39%)	0.000042218	2.633697630 Hartree
276	RY*(1)H13 s(99.61%)p0.00(0.39%)	0.000570481	1.105988893 Hartree
277	RY*(2)H13 s(0.00%)p1.00(100.00%)	0.000201966	1.914363280 Hartree
278	RY*(3)H13 s(92.33%)p0.08(7.67%)	0.000165598	2.154737453 Hartree
279	RY*(4)H13 s(0.01%)p99.99(99.99%)	0.000060094	2.542470760 Hartree
280	RY*(5)H13 s(8.09%)p11.37(91.91%)	0.000040995	2.677960695 Hartree

Natural Bond Orbitals

Display Range		- / 280
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.979211680	-0.698516414 Hartree
2	BD(2)C1-C2	3, 4	1.658650185	-0.251683579 Hartree
3	BD(1)C1-C6	5, 6	1.978706955	-0.698619715 Hartree
4	BD(1)C1-H13	7, 8	1.978113033	-0.514958313 Hartree
5	BD(1)C2-C3	9, 10	1.979211680	-0.698516414 Hartree
6	BD(1)C2-H12	11, 12	1.979385702	-0.517077032 Hartree
7	BD(1)C3-C4	13, 14	1.978706955	-0.698619715 Hartree
8	BD(2)C3-C4	15, 16	1.666452057	-0.251398731 Hartree
9	BD(1)C3-H11	17, 18	1.978113032	-0.514958313 Hartree
10	BD(1)C4-C5	19, 20	1.977835601	-0.697714199 Hartree
11	BD(1)C4-H10	21, 22	1.978409037	-0.511924621 Hartree
12	BD(1)C5-C6	23, 24	1.977835601	-0.697714199 Hartree
13	BD(2)C5-C6	25, 26	1.652880989	-0.245573836 Hartree
14	BD(1)C6-H7	27, 28	1.978409037	-0.511924621 Hartree
15	CR(1)C1	29	1.999132674	-10.029018240 Hartree
16	CR(1)C2	30	1.999146509	-10.030838415 Hartree
17	CR(1)C3	31	1.999132674	-10.029018240 Hartree
18	CR(1)C4	32	1.999166108	-10.030840867 Hartree
19	CR(1)C5	33	1.998998554	-10.016727178 Hartree
20	CR(1)C6	34	1.999166108	-10.030840867 Hartree
21	CR(1)Mg8	35	1.999999508	-46.356845799 Hartree
22	CR(2)Mg8	36	1.999152378	-3.571654894 Hartree
23	CR(3)Mg8	37	1.999695977	-1.877793160 Hartree
24	CR(4)Mg8	38	1.999684734	-1.878323618 Hartree
25	CR(5)Mg8	39	1.999115597	-1.864651522 Hartree
26	CR(1)Br9	40	1.999999998	-480.906705319 Hartree
27	CR(2)Br9	41	1.999999928	-60.792805457 Hartree
28	CR(3)Br9	42	1.999763321	-11.625881131 Hartree
29	CR(4)Br9	43	1.999999971	-56.068110020 Hartree
30	CR(5)Br9	44	1.999991228	-6.659195839 Hartree
31	CR(6)Br9	45	1.999999967	-56.068131273 Hartree
32	CR(7)Br9	46	1.999991420	-6.659251889 Hartree
33	CR(8)Br9	47	1.999999870	-56.069133368 Hartree
34	CR(9)Br9	48	1.999914154	-6.662730918 Hartree
35	CR(10)Br9	49	1.999991875	-2.589472471 Hartree
36	CR(11)Br9	50	1.999966808	-2.592656523 Hartree
37	CR(12)Br9	51	1.999960549	-2.592700897 Hartree
38	CR(13)Br9	52	1.999990005	-2.589468854 Hartree
39	CR(14)Br9	53	1.999938462	-2.593876573 Hartree
40	LP(1)C5	54	1.673894536	-0.295607012 Hartree
41	LP*(1)Mg8	55	0.402582997	-0.047952931 Hartree
42	LP*(2)Mg8	56	0.128389022	0.170910423 Hartree
43	LP*(3)Mg8	57	0.058090165	0.009459233 Hartree
44	LP*(4)Mg8	58	0.047658650	0.034791042 Hartree
45	LP(1)Br9	59	1.988850256	-1.034099557 Hartree
46	LP(2)Br9	60	1.956518563	-0.286991905 Hartree
47	LP(3)Br9	61	1.954932330	-0.287101629 Hartree
48	LP(4)Br9	62	1.766389366	-0.512032661 Hartree
49	RY*(1)C1	63	0.007408677	1.171076241 Hartree
50	RY*(2)C1	64	0.002164928	1.363579367 Hartree
51	RY*(3)C1	65	0.001104583	0.417386059 Hartree
52	RY*(4)C1	66	0.001068196	1.412221628 Hartree
53	RY*(5)C1	67	0.000618730	1.701983821 Hartree
54	RY*(6)C1	68	0.000373618	2.940065880 Hartree
55	RY*(7)C1	69	0.000147221	1.594265889 Hartree
56	RY*(8)C1	70	0.000105134	1.584473676 Hartree
57	RY*(9)C1	71	0.000071529	2.462869774 Hartree
58	RY*(10)C1	72	0.000065086	2.259093303 Hartree
59	RY*(11)C1	73	0.000028907	2.077340083 Hartree
60	RY*(12)C1	74	0.000022181	1.918298000 Hartree
61	RY*(13)C1	75	0.000000432	1.943716107 Hartree
62	RY*(14)C1	76	0.000000538	1.837224577 Hartree
63	RY*(15)C1	77	0.000002208	20.343243328 Hartree
64	RY*(16)C1	78	0.000000089	1.988413303 Hartree
65	RY*(17)C1	79	0.000008377	2.570598161 Hartree
66	RY*(18)C1	80	0.000001693	2.925504627 Hartree
67	RY*(19)C1	81	0.000005503	2.547708337 Hartree
68	RY*(20)C1	82	0.000002442	3.319174337 Hartree
69	RY*(21)C1	83	0.000000094	0.431046142 Hartree
70	RY*(22)C1	84	0.000000038	2.782137175 Hartree
71	RY*(1)C2	85	0.006649182	1.262870031 Hartree
72	RY*(2)C2	86	0.002139310	1.399437871 Hartree
73	RY*(3)C2	87	0.001139892	0.400294879 Hartree
74	RY*(4)C2	88	0.000787014	1.403671005 Hartree
75	RY*(5)C2	89	0.000585931	1.606531124 Hartree
76	RY*(6)C2	90	0.000368408	2.995910082 Hartree
77	RY*(7)C2	91	0.000149410	1.872663749 Hartree
78	RY*(8)C2	92	0.000107493	2.858938389 Hartree
79	RY*(9)C2	93	0.000073627	2.266747172 Hartree
80	RY*(10)C2	94	0.000050337	1.448834611 Hartree
81	RY*(11)C2	95	0.000026933	2.816425777 Hartree
82	RY*(12)C2	96	0.000002065	3.381768026 Hartree
83	RY*(13)C2	97	0.000000756	19.390122258 Hartree
84	RY*(14)C2	98	0.000000000	1.479362581 Hartree
85	RY*(15)C2	99	0.000000318	1.374464316 Hartree
86	RY*(16)C2	100	0.000000083	2.871330690 Hartree
87	RY*(17)C2	101	0.000003190	2.154845488 Hartree
88	RY*(18)C2	102	0.000008527	3.113571911 Hartree
89	RY*(19)C2	103	0.000000368	0.412423055 Hartree
90	RY*(20)C2	104	0.000000686	3.339691208 Hartree
91	RY*(21)C2	105	0.000000002	2.792660484 Hartree
92	RY*(22)C2	106	0.000000872	1.070553843 Hartree
93	RY*(1)C3	107	0.007408677	1.171076241 Hartree
94	RY*(2)C3	108	0.002164928	1.363579368 Hartree
95	RY*(3)C3	109	0.001144600	0.450828107 Hartree
96	RY*(4)C3	110	0.001068196	1.412221629 Hartree
97	RY*(5)C3	111	0.000618730	1.701983825 Hartree
98	RY*(6)C3	112	0.000360330	2.906378604 Hartree
99	RY*(7)C3	113	0.000147221	1.594265911 Hartree
100	RY*(8)C3	114	0.000105134	1.584473727 Hartree
101	RY*(9)C3	115	0.000071529	2.462869975 Hartree
102	RY*(10)C3	116	0.000065086	2.259093324 Hartree
103	RY*(11)C3	117	0.000028907	2.077339929 Hartree
104	RY*(12)C3	118	0.000022181	1.918298119 Hartree
105	RY*(13)C3	119	0.000000385	2.036951137 Hartree
106	RY*(14)C3	120	0.000000581	1.746839291 Hartree
107	RY*(15)C3	121	0.000002208	20.343243298 Hartree
108	RY*(16)C3	122	0.000000090	1.987896566 Hartree
109	RY*(17)C3	123	0.000008377	2.570598146 Hartree
110	RY*(18)C3	124	0.000001693	2.925504645 Hartree
111	RY*(19)C3	125	0.000005503	2.547708067 Hartree
112	RY*(20)C3	126	0.000002442	3.319174367 Hartree
113	RY*(21)C3	127	0.000000094	0.431149533 Hartree
114	RY*(22)C3	128	0.000000040	2.779631803 Hartree
115	RY*(1)C4	129	0.007982962	1.106505003 Hartree
116	RY*(2)C4	130	0.002872732	1.252018120 Hartree
117	RY*(3)C4	131	0.001087448	0.517616918 Hartree
118	RY*(4)C4	132	0.001004693	1.198197804 Hartree
119	RY*(5)C4	133	0.000715392	1.886584694 Hartree
120	RY*(6)C4	134	0.000380529	2.767445492 Hartree
121	RY*(7)C4	135	0.000175074	2.355112071 Hartree
122	RY*(8)C4	136	0.000157683	1.674908122 Hartree
123	RY*(9)C4	137	0.000049906	1.700663374 Hartree
124	RY*(10)C4	138	0.000053137	2.435574719 Hartree
125	RY*(11)C4	139	0.000032055	1.100230440 Hartree
126	RY*(12)C4	140	0.000021541	2.486697644 Hartree
127	RY*(13)C4	141	0.000022126	1.564486188 Hartree
128	RY*(14)C4	142	0.000000018	2.712962455 Hartree
129	RY*(15)C4	143	0.000005644	2.686577637 Hartree
130	RY*(16)C4	144	0.000000084	1.927127672 Hartree
131	RY*(17)C4	145	0.000006539	2.945669181 Hartree
132	RY*(18)C4	146	0.000000238	0.551170422 Hartree
133	RY*(19)C4	147	0.000003085	2.215002921 Hartree
134	RY*(20)C4	148	0.000005476	3.190601787 Hartree
135	RY*(21)C4	149	0.000000013	2.747984870 Hartree
136	RY*(22)C4	150	0.000000509	20.752451917 Hartree
137	RY*(1)C5	151	0.007329593	0.969154980 Hartree
138	RY*(2)C5	152	0.002163645	1.009755617 Hartree
139	RY*(3)C5	153	0.001615991	0.902925877 Hartree
140	RY*(4)C5	154	0.001079559	0.501890159 Hartree
141	RY*(5)C5	155	0.000459131	1.608236370 Hartree
142	RY*(6)C5	156	0.000455671	1.798903344 Hartree
143	RY*(7)C5	157	0.000365408	2.972732737 Hartree
144	RY*(8)C5	158	0.000124970	1.445285477 Hartree
145	RY*(9)C5	159	0.000065701	3.245246142 Hartree
146	RY*(10)C5	160	0.000075250	1.093654593 Hartree
147	RY*(11)C5	161	0.000042408	2.969111105 Hartree
148	RY*(12)C5	162	0.000020749	1.409447497 Hartree
149	RY*(13)C5	163	0.000013643	1.159042568 Hartree
150	RY*(14)C5	164	0.000014399	2.543718009 Hartree
151	RY*(15)C5	165	0.000015399	5.263564194 Hartree
152	RY*(16)C5	166	0.000001894	2.774691974 Hartree
153	RY*(17)C5	167	0.000001789	0.600052016 Hartree
154	RY*(18)C5	168	0.000000005	1.512776234 Hartree
155	RY*(19)C5	169	0.000007537	2.006398949 Hartree
156	RY*(20)C5	170	0.000002634	3.501611560 Hartree
157	RY*(21)C5	171	0.000001532	2.769818059 Hartree
158	RY*(22)C5	172	0.000001341	20.340732676 Hartree
159	RY*(1)C6	173	0.007982962	1.106505003 Hartree
160	RY*(2)C6	174	0.002872732	1.252018120 Hartree
161	RY*(3)C6	175	0.001181269	0.581404528 Hartree
162	RY*(4)C6	176	0.001004693	1.198197809 Hartree
163	RY*(5)C6	177	0.000715392	1.886584687 Hartree
164	RY*(6)C6	178	0.000351288	2.703273523 Hartree
165	RY*(7)C6	179	0.000175074	2.355112015 Hartree
166	RY*(8)C6	180	0.000157683	1.674908225 Hartree
167	RY*(9)C6	181	0.000049695	1.742238700 Hartree
168	RY*(10)C6	182	0.000053349	2.393999139 Hartree
169	RY*(11)C6	183	0.000032037	1.099638214 Hartree
170	RY*(12)C6	184	0.000021397	2.476964321 Hartree
171	RY*(13)C6	185	0.000022269	1.574221171 Hartree
172	RY*(14)C6	186	0.000000015	2.479168220 Hartree
173	RY*(15)C6	187	0.000006496	2.731108795 Hartree
174	RY*(16)C6	188	0.000000069	1.916540210 Hartree
175	RY*(17)C6	189	0.000005922	3.020566481 Hartree
176	RY*(18)C6	190	0.000000256	0.796742086 Hartree
177	RY*(19)C6	191	0.000003134	2.259461994 Hartree
178	RY*(20)C6	192	0.000005142	3.046013967 Hartree
179	RY*(21)C6	193	0.000000014	2.746986075 Hartree
180	RY*(22)C6	194	0.000000559	20.733150756 Hartree
181	RY*(1)H7	195	0.000464631	1.101409062 Hartree
182	RY*(2)H7	196	0.000220796	1.890741930 Hartree
183	RY*(3)H7	197	0.000190721	2.226081558 Hartree
184	RY*(4)H7	198	0.000075657	2.464337613 Hartree
185	RY*(5)H7	199	0.000031104	2.670944654 Hartree
186	RY*(1)Mg8	200	0.003270523	0.678288257 Hartree
187	RY*(2)Mg8	201	0.002700697	0.883829916 Hartree
188	RY*(3)Mg8	202	0.000590974	0.411607805 Hartree
189	RY*(4)Mg8	203	0.000285244	0.186193041 Hartree
190	RY*(5)Mg8	204	0.000231833	0.444668073 Hartree
191	RY*(6)Mg8	205	0.000161734	2.348976428 Hartree
192	RY*(7)Mg8	206	0.000149064	0.999159906 Hartree
193	RY*(8)Mg8	207	0.000053919	1.149978394 Hartree
194	RY*(9)Mg8	208	0.000061275	1.324371848 Hartree
195	RY*(10)Mg8	209	0.000030061	0.620951715 Hartree
196	RY*(11)Mg8	210	0.000031176	0.675981873 Hartree
197	RY*(12)Mg8	211	0.000011630	1.196740854 Hartree
198	RY*(13)Mg8	212	0.000001465	4.831472865 Hartree
199	RY*(14)Mg8	213	0.000004130	2.624796617 Hartree
200	RY*(15)Mg8	214	0.000002102	0.344487745 Hartree
201	RY*(16)Mg8	215	0.000001324	5.444276851 Hartree
202	RY*(17)Mg8	216	0.000010915	0.565229979 Hartree
203	RY*(18)Mg8	217	0.000006849	0.984552496 Hartree
204	RY*(19)Mg8	218	0.000000013	99.681329963 Hartree
205	RY*(20)Mg8	219	0.000008609	0.737270874 Hartree
206	RY*(21)Mg8	220	0.000003267	1.441811724 Hartree
207	RY*(22)Mg8	221	0.000000090	0.753971328 Hartree
208	RY*(23)Mg8	222	0.000000503	0.920007070 Hartree
209	RY*(24)Mg8	223	0.000009444	0.874458437 Hartree
210	RY*(25)Mg8	224	0.000003218	1.039579366 Hartree
211	RY*(26)Mg8	225	0.000002604	4.830689773 Hartree
212	RY*(1)Br9	226	0.000684079	0.684950563 Hartree
213	RY*(2)Br9	227	0.000119787	0.845892533 Hartree
214	RY*(3)Br9	228	0.000090555	0.528316223 Hartree
215	RY*(4)Br9	229	0.000041518	0.671606320 Hartree
216	RY*(5)Br9	230	0.000016562	0.610260855 Hartree
217	RY*(6)Br9	231	0.000000205	19.434563755 Hartree
218	RY*(7)Br9	232	0.000001135	0.725834850 Hartree
219	RY*(8)Br9	233	0.000000541	2.767343315 Hartree
220	RY*(9)Br9	234	0.000000053	12.000870557 Hartree
221	RY*(10)Br9	235	0.000000000	284.041411668 Hartree
222	RY*(11)Br9	236	0.000009151	0.683475531 Hartree
223	RY*(12)Br9	237	0.000002014	0.619294370 Hartree
224	RY*(13)Br9	238	0.000001817	2.643022730 Hartree
225	RY*(14)Br9	239	0.000000063	11.986376778 Hartree
226	RY*(15)Br9	240	0.000000000	284.037112806 Hartree
227	RY*(16)Br9	241	0.000000013	67.474990151 Hartree
228	RY*(17)Br9	242	0.000000891	0.635094754 Hartree
229	RY*(18)Br9	243	0.000003320	3.145849055 Hartree
230	RY*(19)Br9	244	0.000000116	12.019403475 Hartree
231	RY*(20)Br9	245	0.000000001	284.031790903 Hartree
232	RY*(21)Br9	246	0.000003040	0.352036914 Hartree
233	RY*(22)Br9	247	0.000000080	2.050526604 Hartree
234	RY*(23)Br9	248	0.000000010	5.982291028 Hartree
235	RY*(24)Br9	249	0.000002878	0.392371591 Hartree
236	RY*(25)Br9	250	0.000000737	1.841855822 Hartree
237	RY*(26)Br9	251	0.000000041	5.927853485 Hartree
238	RY*(27)Br9	252	0.000005886	0.496924175 Hartree
239	RY*(28)Br9	253	0.000000325	2.151961450 Hartree
240	RY*(29)Br9	254	0.000000028	5.987405104 Hartree
241	RY*(30)Br9	255	0.000003043	0.356633441 Hartree
242	RY*(31)Br9	256	0.000000072	2.053899773 Hartree
243	RY*(32)Br9	257	0.000000002	5.982612006 Hartree
244	RY*(33)Br9	258	0.000000000	988.489157579 Hartree
245	RY*(34)Br9	259	0.000002413	2.178082280 Hartree
246	RY*(35)Br9	260	0.000000068	6.015908305 Hartree
247	RY*(1)H10	261	0.000464631	1.101409061 Hartree
248	RY*(2)H10	262	0.000220796	1.890741930 Hartree
249	RY*(3)H10	263	0.000190721	2.226081558 Hartree
250	RY*(4)H10	264	0.000075657	2.464337613 Hartree
251	RY*(5)H10	265	0.000031104	2.670944655 Hartree
252	RY*(1)H11	266	0.000570481	1.105988893 Hartree
253	RY*(2)H11	267	0.000201966	1.914363280 Hartree
254	RY*(3)H11	268	0.000165598	2.154737452 Hartree
255	RY*(4)H11	269	0.000060094	2.542470760 Hartree
256	RY*(5)H11	270	0.000040995	2.677960695 Hartree
257	RY*(1)H12	271	0.000465424	1.117924610 Hartree
258	RY*(2)H12	272	0.000198182	1.913946652 Hartree
259	RY*(3)H12	273	0.000172213	2.159454177 Hartree
260	RY*(4)H12	274	0.000053979	2.547120743 Hartree
261	RY*(5)H12	275	0.000042218	2.633697630 Hartree
262	RY*(1)H13	276	0.000570481	1.105988893 Hartree
263	RY*(2)H13	277	0.000201966	1.914363280 Hartree
264	RY*(3)H13	278	0.000165598	2.154737453 Hartree
265	RY*(4)H13	279	0.000060094	2.542470760 Hartree
266	RY*(5)H13	280	0.000040995	2.677960695 Hartree
267	BD*(1)C1-C2		0.016783094	0.571902280 Hartree
268	BD*(2)C1-C2		0.331015270	0.029551777 Hartree
269	BD*(1)C1-C6		0.024811753	0.568998178 Hartree
270	BD*(1)C1-H13		0.014718534	0.433130274 Hartree
271	BD*(1)C2-C3		0.016783094	0.571902280 Hartree
272	BD*(1)C2-H12		0.014434792	0.433276381 Hartree
273	BD*(1)C3-C4		0.024811753	0.568998178 Hartree
274	BD*(2)C3-C4		0.328623269	0.029400396 Hartree
275	BD*(1)C3-H11		0.014718534	0.433130274 Hartree
276	BD*(1)C4-C5		0.017368787	0.557031361 Hartree
277	BD*(1)C4-H10		0.018952103	0.431860194 Hartree
278	BD*(1)C5-C6		0.017368787	0.557031361 Hartree
279	BD*(2)C5-C6		0.334334984	0.030439152 Hartree
280	BD*(1)C6-H7		0.018952103	0.431860194 Hartree

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In the race for quality, there is no finish line. -- David T. Kearns

WebMO Job Summary

401935: C6H5MgBr, 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

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