WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₄H₈Br(2)
Symmetry	CS
Basis	6-31G(d)
UB3LYP Energy	-2728.9041337 Hartree
Dipole Moment	3.0159 Debye
Server	batch (523039)
CPU time	110.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.6000601	0.15344148851
b	1.9518057	0.06510523023
c	1.9145097	0.06386116958

Molecular Orbitals

Display Range		- / 212
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	1	-482.87185 Hartree
2	-	1	-61.83357 Hartree
3	-	1	-56.35446 Hartree
4	-	1	-56.35056 Hartree
5	-	1	-56.35028 Hartree
6	-	1	-10.26084 Hartree
7	-	1	-10.21606 Hartree
8	-	1	-10.19492 Hartree
9	-	1	-10.19492 Hartree
10	-	1	-8.54442 Hartree
11	-	1	-6.49767 Hartree
12	-	1	-6.48633 Hartree
13	-	1	-6.48541 Hartree
14	-	1	-2.61296 Hartree
15	-	1	-2.61025 Hartree
16	-	1	-2.60955 Hartree
17	-	1	-2.60087 Hartree
18	-	1	-2.60086 Hartree
19	-	1	-0.84139 Hartree
20	-	1	-0.71519 Hartree
21	-	1	-0.70853 Hartree
22	-	1	-0.70515 Hartree
23	-	1	-0.55311 Hartree
24	-	1	-0.47333 Hartree
25	-	1	-0.46352 Hartree
26	-	1	-0.45538 Hartree
27	-	1	-0.40682 Hartree
28	-	1	-0.39079 Hartree
29	-	1	-0.38065 Hartree
30	-	1	-0.36414 Hartree
31	-	1	-0.33756 Hartree
32	-	1	-0.26459 Hartree
33	-	1	-0.25803 Hartree
34	-	1	-0.21775 Hartree
35	-	0	-0.01656 Hartree
36	-	0	0.08485 Hartree
37	-	0	0.12990 Hartree
38	-	0	0.13608 Hartree
39	-	0	0.13947 Hartree
40	-	0	0.14723 Hartree
41	-	0	0.16635 Hartree
42	-	0	0.17721 Hartree
43	-	0	0.20029 Hartree
44	-	0	0.20152 Hartree
45	-	0	0.26381 Hartree
46	-	0	0.27972 Hartree
47	-	0	0.29311 Hartree
48	-	0	0.42310 Hartree
49	-	0	0.42390 Hartree
50	-	0	0.45987 Hartree
51	-	0	0.46817 Hartree
52	-	0	0.46906 Hartree
53	-	0	0.51465 Hartree
54	-	0	0.51823 Hartree
55	-	0	0.52318 Hartree
56	-	0	0.53704 Hartree
57	-	0	0.53758 Hartree
58	-	0	0.54673 Hartree
59	-	0	0.60028 Hartree
60	-	0	0.68170 Hartree
61	-	0	0.68684 Hartree
62	-	0	0.73340 Hartree
63	-	0	0.75659 Hartree
64	-	0	0.77942 Hartree
65	-	0	0.80389 Hartree
66	-	0	0.83386 Hartree
67	-	0	0.85365 Hartree
68	-	0	0.88684 Hartree
69	-	0	0.89530 Hartree
70	-	0	0.90655 Hartree
71	-	0	0.92384 Hartree
72	-	0	0.93216 Hartree
73	-	0	0.95424 Hartree
74	-	0	0.97344 Hartree
75	-	0	1.08395 Hartree
76	-	0	1.13803 Hartree
77	-	0	1.17823 Hartree
78	-	0	1.38517 Hartree
79	-	0	1.38815 Hartree
80	-	0	1.46760 Hartree
81	-	0	1.48539 Hartree
82	-	0	1.66002 Hartree
83	-	0	1.67949 Hartree
84	-	0	1.81511 Hartree
85	-	0	1.85374 Hartree
86	-	0	1.86687 Hartree
87	-	0	1.87465 Hartree
88	-	0	2.01021 Hartree
89	-	0	2.03377 Hartree
90	-	0	2.05255 Hartree
91	-	0	2.13156 Hartree
92	-	0	2.14122 Hartree
93	-	0	2.22326 Hartree
94	-	0	2.23843 Hartree
95	-	0	2.26002 Hartree
96	-	0	2.47935 Hartree
97	-	0	2.48602 Hartree
98	-	0	2.51095 Hartree
99	-	0	2.71682 Hartree
100	-	0	2.77193 Hartree
101	-	0	4.13546 Hartree
102	-	0	4.18429 Hartree
103	-	0	4.27444 Hartree
104	-	0	4.55798 Hartree
105	-	0	8.67162 Hartree
106	-	0	73.38579 Hartree
107	-	1	-482.87090 Hartree
108	-	1	-61.83298 Hartree
109	-	1	-56.35257 Hartree
110	-	1	-56.34998 Hartree
111	-	1	-56.34986 Hartree
112	-	1	-10.26196 Hartree
113	-	1	-10.20488 Hartree
114	-	1	-10.19477 Hartree
115	-	1	-10.19477 Hartree
116	-	1	-8.54291 Hartree
117	-	1	-6.49402 Hartree
118	-	1	-6.48532 Hartree
119	-	1	-6.48465 Hartree
120	-	1	-2.61031 Hartree
121	-	1	-2.60803 Hartree
122	-	1	-2.60746 Hartree
123	-	1	-2.60024 Hartree
124	-	1	-2.60023 Hartree
125	-	1	-0.83485 Hartree
126	-	1	-0.70832 Hartree
127	-	1	-0.70327 Hartree
128	-	1	-0.68413 Hartree
129	-	1	-0.54765 Hartree
130	-	1	-0.46870 Hartree
131	-	1	-0.46121 Hartree
132	-	1	-0.45189 Hartree
133	-	1	-0.40655 Hartree
134	-	1	-0.38880 Hartree
135	-	1	-0.37649 Hartree
136	-	1	-0.36362 Hartree
137	-	1	-0.31250 Hartree
138	-	1	-0.25697 Hartree
139	-	1	-0.25296 Hartree
140	-	0	-0.10343 Hartree
141	-	0	0.00436 Hartree
142	-	0	0.08694 Hartree
143	-	0	0.13648 Hartree
144	-	0	0.13864 Hartree
145	-	0	0.14121 Hartree
146	-	0	0.14726 Hartree
147	-	0	0.16845 Hartree
148	-	0	0.17713 Hartree
149	-	0	0.20256 Hartree
150	-	0	0.20298 Hartree
151	-	0	0.26473 Hartree
152	-	0	0.28546 Hartree
153	-	0	0.29757 Hartree
154	-	0	0.42877 Hartree
155	-	0	0.43448 Hartree
156	-	0	0.46372 Hartree
157	-	0	0.47190 Hartree
158	-	0	0.48372 Hartree
159	-	0	0.52112 Hartree
160	-	0	0.52358 Hartree
161	-	0	0.52641 Hartree
162	-	0	0.53895 Hartree
163	-	0	0.54390 Hartree
164	-	0	0.58348 Hartree
165	-	0	0.61362 Hartree
166	-	0	0.68241 Hartree
167	-	0	0.69445 Hartree
168	-	0	0.73568 Hartree
169	-	0	0.75790 Hartree
170	-	0	0.78183 Hartree
171	-	0	0.81499 Hartree
172	-	0	0.83556 Hartree
173	-	0	0.85867 Hartree
174	-	0	0.88837 Hartree
175	-	0	0.89685 Hartree
176	-	0	0.90776 Hartree
177	-	0	0.92512 Hartree
178	-	0	0.93751 Hartree
179	-	0	0.95984 Hartree
180	-	0	0.97342 Hartree
181	-	0	1.09738 Hartree
182	-	0	1.14225 Hartree
183	-	0	1.18515 Hartree
184	-	0	1.38849 Hartree
185	-	0	1.40578 Hartree
186	-	0	1.46742 Hartree
187	-	0	1.48805 Hartree
188	-	0	1.68447 Hartree
189	-	0	1.69719 Hartree
190	-	0	1.81769 Hartree
191	-	0	1.85780 Hartree
192	-	0	1.87678 Hartree
193	-	0	1.88437 Hartree
194	-	0	2.02466 Hartree
195	-	0	2.03340 Hartree
196	-	0	2.07646 Hartree
197	-	0	2.14820 Hartree
198	-	0	2.15493 Hartree
199	-	0	2.22474 Hartree
200	-	0	2.23893 Hartree
201	-	0	2.26278 Hartree
202	-	0	2.48654 Hartree
203	-	0	2.48948 Hartree
204	-	0	2.51688 Hartree
205	-	0	2.72200 Hartree
206	-	0	2.77399 Hartree
207	-	0	4.14608 Hartree
208	-	0	4.20138 Hartree
209	-	0	4.27464 Hartree
210	-	0	4.55804 Hartree
211	-	0	8.67531 Hartree
212	-	0	73.38804 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.35009
2	C	0.01132
3	C	-0.54029
4	H	0.11902
5	H	0.11902
6	C	-0.35009
7	H	0.12321
8	H	0.12645
9	H	0.12679
10	Br	-0.26178
11	H	0.12321
12	H	0.12679
13	H	0.12645

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.34393
2	C	-0.05760
3	C	0.22839
4	H	0.09729
5	H	0.09729
6	C	-0.34393
7	H	0.11985
8	H	0.12584
9	H	0.12721
10	Br	0.07671
11	H	0.11985
12	H	0.12721
13	H	0.12584

Natural Atomic Orbitals

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	0.999997263	-10.194884606 Hartree
2	C1 Val(2s)	0.552682861	-0.197689665 Hartree
3	C1 Ryd(3s)	0.000199551	1.276389706 Hartree
4	C1 Ryd(4s)	0.000013602	4.194683455 Hartree
5	C1 Val(2p)	0.618130171	-0.099425079 Hartree
6	C1 Ryd(3p)	0.000748931	0.657317610 Hartree
7	C1 Val(2p)	0.609049020	-0.094235443 Hartree
8	C1 Ryd(3p)	0.001227410	0.640050759 Hartree
9	C1 Val(2p)	0.565000129	-0.081840716 Hartree
10	C1 Ryd(3p)	0.000821365	0.588161111 Hartree
11	C1 Ryd(3d)	0.000360331	1.981091663 Hartree
12	C1 Ryd(3d)	0.000146157	1.876565667 Hartree
13	C1 Ryd(3d)	0.000516996	2.112247386 Hartree
14	C1 Ryd(3d)	0.000654388	2.081497556 Hartree
15	C1 Ryd(3d)	0.000538934	2.115784595 Hartree
16	C2 Cor(1s)	0.999997032	-10.260787378 Hartree
17	C2 Val(2s)	0.487219625	-0.186798534 Hartree
18	C2 Ryd(3s)	0.001295952	1.194935509 Hartree
19	C2 Ryd(4s)	0.000021280	4.407811914 Hartree
20	C2 Val(2p)	0.414812535	-0.134915976 Hartree
21	C2 Ryd(3p)	0.002537167	0.785579351 Hartree
22	C2 Val(2p)	0.539684617	-0.077524485 Hartree
23	C2 Ryd(3p)	0.002700782	0.727976769 Hartree
24	C2 Val(2p)	0.535263816	-0.080734403 Hartree
25	C2 Ryd(3p)	0.002492334	0.836217880 Hartree
26	C2 Ryd(3d)	0.000608752	1.974586141 Hartree
27	C2 Ryd(3d)	0.000261921	1.952593966 Hartree
28	C2 Ryd(3d)	0.000415621	2.253657289 Hartree
29	C2 Ryd(3d)	0.000810155	2.177323116 Hartree
30	C2 Ryd(3d)	0.000559028	2.195069470 Hartree
31	C3 Cor(1s)	0.999997951	-10.216027989 Hartree
32	C3 Val(2s)	0.558624694	-0.224148945 Hartree
33	C3 Ryd(3s)	0.000386194	0.911846909 Hartree
34	C3 Ryd(4s)	0.000022918	4.158364334 Hartree
35	C3 Val(2p)	0.806745014	-0.199700695 Hartree
36	C3 Ryd(3p)	0.002897388	0.555747904 Hartree
37	C3 Val(2p)	0.554875449	-0.056947001 Hartree
38	C3 Ryd(3p)	0.001179000	0.553266845 Hartree
39	C3 Val(2p)	0.612416733	-0.074575272 Hartree
40	C3 Ryd(3p)	0.001378077	0.922972272 Hartree
41	C3 Ryd(3d)	0.000212980	1.903139866 Hartree
42	C3 Ryd(3d)	0.000008488	1.671368070 Hartree
43	C3 Ryd(3d)	0.000717954	2.189433974 Hartree
44	C3 Ryd(3d)	0.000267403	2.100326071 Hartree
45	C3 Ryd(3d)	0.000564310	2.060144988 Hartree
46	H4 Val(1s)	0.380596464	0.086671991 Hartree
47	H4 Ryd(2s)	0.000385443	0.615765173 Hartree
48	H5 Val(1s)	0.380596464	0.086671991 Hartree
49	H5 Ryd(2s)	0.000385443	0.615765173 Hartree
50	C6 Cor(1s)	0.999997263	-10.194884606 Hartree
51	C6 Val(2s)	0.552682861	-0.197689665 Hartree
52	C6 Ryd(3s)	0.000199551	1.276389706 Hartree
53	C6 Ryd(4s)	0.000013602	4.194683455 Hartree
54	C6 Val(2p)	0.618130171	-0.099425079 Hartree
55	C6 Ryd(3p)	0.000748931	0.657317610 Hartree
56	C6 Val(2p)	0.609049020	-0.094235443 Hartree
57	C6 Ryd(3p)	0.001227410	0.640050759 Hartree
58	C6 Val(2p)	0.565000129	-0.081840716 Hartree
59	C6 Ryd(3p)	0.000821365	0.588161111 Hartree
60	C6 Ryd(3d)	0.000360331	1.981091663 Hartree
61	C6 Ryd(3d)	0.000146157	1.876565667 Hartree
62	C6 Ryd(3d)	0.000516996	2.112247386 Hartree
63	C6 Ryd(3d)	0.000654388	2.081497556 Hartree
64	C6 Ryd(3d)	0.000538934	2.115784595 Hartree
65	H7 Val(1s)	0.376159339	0.081698539 Hartree
66	H7 Ryd(2s)	0.000631571	0.656627897 Hartree
67	H8 Val(1s)	0.373077503	0.099346503 Hartree
68	H8 Ryd(2s)	0.000472657	0.661252478 Hartree
69	H9 Val(1s)	0.372727779	0.100769618 Hartree
70	H9 Ryd(2s)	0.000485750	0.661007089 Hartree
71	Br10 Cor(1s)	1.000000000	-475.306600413 Hartree
72	Br10 Cor(2s)	0.999999970	-50.372783637 Hartree
73	Br10 Cor(3s)	0.999943817	-27.545696965 Hartree
74	Br10 Val(4s)	0.976923228	-0.707569300 Hartree
75	Br10 Ryd(5s)	0.000295133	0.488685348 Hartree
76	Br10 Ryd(6s)	0.000019074	2.914683877 Hartree
77	Br10 Ryd(8s)	0.000001932	51.394135088 Hartree
78	Br10 Ryd(7s)	0.000000074	29.327508465 Hartree
79	Br10 Cor(3p)	0.999999892	-23.155013821 Hartree
80	Br10 Cor(2p)	0.999987983	-39.696153806 Hartree
81	Br10 Val(4p)	0.798560768	-0.243574680 Hartree
82	Br10 Ryd(5p)	0.000890574	0.659596557 Hartree
83	Br10 Cor(3p)	0.999999992	-23.145403631 Hartree
84	Br10 Cor(2p)	0.999997764	-39.691426014 Hartree
85	Br10 Val(4p)	0.988917167	-0.259392729 Hartree
86	Br10 Ryd(5p)	0.000092198	0.590410475 Hartree
87	Br10 Cor(3p)	0.999999991	-23.144501980 Hartree
88	Br10 Cor(2p)	0.999997376	-39.690937969 Hartree
89	Br10 Val(4p)	0.994077689	-0.258221518 Hartree
90	Br10 Ryd(5p)	0.000108099	0.591936188 Hartree
91	Br10 Cor(3d)	0.999997961	-2.610244427 Hartree
92	Br10 Ryd(4d)	0.000550323	0.669821028 Hartree
93	Br10 Cor(3d)	0.999998013	-2.609465319 Hartree
94	Br10 Ryd(4d)	0.000298763	0.688759841 Hartree
95	Br10 Cor(3d)	0.999999518	-2.600948217 Hartree
96	Br10 Ryd(4d)	0.000026622	0.543994749 Hartree
97	Br10 Cor(3d)	0.999996489	-2.610267325 Hartree
98	Br10 Ryd(4d)	0.000755010	0.837476022 Hartree
99	Br10 Cor(3d)	0.999998571	-2.603532279 Hartree
100	Br10 Ryd(4d)	0.000343610	0.643666786 Hartree
101	H11 Val(1s)	0.376159339	0.081698539 Hartree
102	H11 Ryd(2s)	0.000631571	0.656627897 Hartree
103	H12 Val(1s)	0.372727779	0.100769618 Hartree
104	H12 Ryd(2s)	0.000485750	0.661007089 Hartree
105	H13 Val(1s)	0.373077503	0.099346503 Hartree
106	H13 Ryd(2s)	0.000472657	0.661252478 Hartree

Natural Hybrid Orbitals

Display Range		- / 212
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	0.999997263	-10.194884606 Hartree
2	CR(1)C2 s(100.00%)	0.999997032	-10.260787378 Hartree
3	CR(1)C3 s(100.00%)	0.999997951	-10.216027989 Hartree
4	CR(1)C6 s(100.00%)	0.999997263	-10.194884606 Hartree
5	CR(1)Br10 s(100.00%)	1.000000000	-475.306600413 Hartree
6	CR(2)Br10 s(100.00%)	0.999999970	-50.372783637 Hartree
7	CR(3)Br10 s(100.00%)	0.999943817	-27.545696965 Hartree
8	CR(4)Br10 s(0.00%)p1.00(100.00%)	0.999999892	-23.155013821 Hartree
9	CR(5)Br10 s(0.00%)p1.00(100.00%)	0.999987983	-39.696153806 Hartree
10	CR(6)Br10 s(0.00%)p1.00(100.00%)	0.999999992	-23.145403631 Hartree
11	CR(7)Br10 s(0.00%)p1.00(100.00%)	0.999997764	-39.691426014 Hartree
12	CR(8)Br10 s(0.00%)p1.00(100.00%)	0.999999991	-23.144501980 Hartree
13	CR(9)Br10 s(0.00%)p1.00(100.00%)	0.999997376	-39.690937969 Hartree
14	CR(10)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999997961	-2.610244427 Hartree
15	CR(11)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998013	-2.609465319 Hartree
16	CR(12)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999999518	-2.600948217 Hartree
17	CR(13)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999996489	-2.610267325 Hartree
18	CR(14)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998571	-2.603532279 Hartree
19	LP(1)C3 s(0.89%)p99.99(99.09%)d0.02(0.02%)	0.820478694	-0.209619682 Hartree
20	LP(1)Br10 s(88.51%)p0.13(11.48%)d0.00(0.01%)	0.998897918	-0.669101701 Hartree
21	LP(2)Br10 s(2.00%)p49.03(98.00%)d0.00(0.01%)	0.997080849	-0.269628693 Hartree
22	LP(3)Br10 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.994208672	-0.258150528 Hartree
23	BD(1)C1(C2) 1s(28.51%)p2.51(71.42%)d0.00(0.07%)	0.483780432	-0.074023895 Hartree
24	BD(1)C2(C1) 2s(30.86%)p2.24(69.08%)d0.00(0.06%)	0.518872870	-0.107685510 Hartree
25	BD(1)C1(H11) 1s(23.25%)p3.30(76.66%)d0.00(0.09%)	0.615302068	-0.129183354 Hartree
26	BD(1)H11(C1) 11s(100.00%)	0.376158195	0.083545389 Hartree
27	BD(1)C1(H12) 1s(24.07%)p3.15(75.85%)d0.00(0.09%)	0.624731048	-0.126036686 Hartree
28	BD(1)H12(C1) 12s(100.00%)	0.372727396	0.101385877 Hartree
29	BD(1)C1(H13) 1s(24.14%)p3.14(75.77%)d0.00(0.08%)	0.623704282	-0.126098836 Hartree
30	BD(1)H13(C1) 13s(100.00%)	0.373077332	0.099774567 Hartree
31	BD(1)C2(C3) 2s(32.35%)p2.09(67.59%)d0.00(0.06%)	0.519588650	-0.089657881 Hartree
32	BD(1)C3(C2) 3s(37.34%)p1.68(62.58%)d0.00(0.08%)	0.482864425	-0.050927702 Hartree
33	BD(1)C2(C6) 2s(30.86%)p2.24(69.08%)d0.00(0.06%)	0.518872870	-0.107685510 Hartree
34	BD(1)C6(C2) 6s(28.51%)p2.51(71.42%)d0.00(0.07%)	0.483780432	-0.074023895 Hartree
35	BD(1)C2(Br10) 2s(6.28%)p14.90(93.60%)d0.02(0.12%)	0.421571596	-0.159716201 Hartree
36	BD(1)Br10(C2) 10s(9.49%)p9.53(90.39%)d0.01(0.12%)	0.769342397	-0.269339219 Hartree
37	BD(1)C3(H4) 3s(30.87%)p2.24(69.05%)d0.00(0.08%)	0.616784672	-0.138732574 Hartree
38	BD(1)H4(C3) 4s(100.00%)	0.380600076	0.089552838 Hartree
39	BD(1)C3(H5) 3s(30.87%)p2.24(69.05%)d0.00(0.08%)	0.616784672	-0.138732574 Hartree
40	BD(1)H5(C3) 5s(100.00%)	0.380600076	0.089552838 Hartree
41	BD(1)C6(H7) 6s(23.25%)p3.30(76.66%)d0.00(0.09%)	0.615302068	-0.129183354 Hartree
42	BD(1)H7(C6) 7s(100.00%)	0.376158195	0.083545389 Hartree
43	BD(1)C6(H8) 6s(24.14%)p3.14(75.77%)d0.00(0.08%)	0.623704282	-0.126098836 Hartree
44	BD(1)H8(C6) 8s(100.00%)	0.373077332	0.099774567 Hartree
45	BD(1)C6(H9) 6s(24.07%)p3.15(75.85%)d0.00(0.09%)	0.624731048	-0.126036686 Hartree
46	BD(1)H9(C6) 9s(100.00%)	0.372727396	0.101385877 Hartree
47	RY(1)C1 s(0.00%)p1.00(93.89%)d0.07(6.11%)	0.001383603	0.793060282 Hartree
48	RY(2)C1 s(3.37%)p27.19(91.56%)d1.51(5.08%)	0.000821086	0.789381152 Hartree
49	RY(3)C1 s(69.27%)p0.24(16.38%)d0.21(14.35%)	0.000179300	1.408616121 Hartree
50	RY(4)C1 s(0.18%)p99.99(44.17%)d99.99(55.66%)	0.000114746	1.397192980 Hartree
51	RY(5)C1 s(9.52%)p1.67(15.93%)d7.83(74.55%)	0.000046583	1.753965841 Hartree
52	RY(6)C1 s(16.69%)p1.75(29.14%)d3.25(54.18%)	0.000017509	1.783369909 Hartree
53	RY(7)C1 s(8.24%)p0.32(2.63%)d10.81(89.13%)	0.000005483	2.029482283 Hartree
54	RY(8)C1 s(4.14%)p0.13(0.53%)d23.04(95.33%)	0.000002938	2.126736025 Hartree
55	RY(9)C1 s(40.80%)p0.03(1.26%)d1.42(57.94%)	0.000000589	2.727068238 Hartree
56	RY(10)C1 s(47.82%)p0.10(4.83%)d0.99(47.35%)	0.000000178	2.697068546 Hartree
57	RY(1)C2 s(21.06%)p2.38(50.11%)d1.37(28.83%)	0.003366225	1.175998969 Hartree
58	RY(2)C2 s(0.00%)p1.00(97.65%)d0.02(2.35%)	0.002463896	0.856357354 Hartree
59	RY(3)C2 s(7.46%)p12.00(89.57%)d0.40(2.96%)	0.002347975	0.782742925 Hartree
60	RY(4)C2 s(7.70%)p5.50(42.34%)d6.49(49.96%)	0.000830839	1.336958850 Hartree
61	RY(5)C2 s(0.10%)p5.50(0.53%)d99.99(99.38%)	0.000245315	2.275009776 Hartree
62	RY(6)C2 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000214616	2.258249317 Hartree
63	RY(7)C2 s(0.00%)p1.00(2.26%)d43.34(97.74%)	0.000158726	1.923682312 Hartree
64	RY(8)C2 s(6.55%)p1.51(9.88%)d12.76(83.57%)	0.000134563	2.111521471 Hartree
65	RY(9)C2 s(93.17%)p0.01(1.14%)d0.06(5.69%)	0.000011542	4.218162208 Hartree
66	RY(10)C2 s(63.61%)p0.11(7.03%)d0.46(29.36%)	0.000003901	1.551839927 Hartree
67	RY(1)C3 s(0.01%)p99.99(97.18%)d99.99(2.81%)	0.001588295	0.585923044 Hartree
68	RY(2)C3 s(0.00%)p1.00(90.71%)d0.10(9.29%)	0.001482918	1.119575201 Hartree
69	RY(3)C3 s(88.47%)p0.07(6.14%)d0.06(5.39%)	0.000202672	1.078039275 Hartree
70	RY(4)C3 s(6.98%)p12.34(86.17%)d0.98(6.85%)	0.000049447	0.743891566 Hartree
71	RY(5)C3 s(4.62%)p1.02(4.72%)d19.63(90.67%)	0.000040286	2.067917540 Hartree
72	RY(6)C3 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000008021	1.668555089 Hartree
73	RY(7)C3 s(0.00%)p1.00(9.38%)d9.66(90.62%)	0.000004533	1.990715978 Hartree
74	RY(8)C3 s(2.67%)p0.49(1.32%)d35.98(96.02%)	0.000005401	1.950798148 Hartree
75	RY(9)C3 s(4.67%)p0.29(1.37%)d20.12(93.96%)	0.000002480	1.965111224 Hartree
76	RY(10)C3 s(92.61%)p0.04(3.25%)d0.04(4.14%)	0.000000085	3.838724787 Hartree
77	RY(1)H4 s(100.00%)	0.000381831	0.612884326 Hartree
78	RY(1)H5 s(100.00%)	0.000381831	0.612884326 Hartree
79	RY(1)C6 s(0.00%)p1.00(93.89%)d0.07(6.11%)	0.001383603	0.793060282 Hartree
80	RY(2)C6 s(3.37%)p27.19(91.56%)d1.51(5.08%)	0.000821086	0.789381152 Hartree
81	RY(3)C6 s(69.27%)p0.24(16.38%)d0.21(14.35%)	0.000179300	1.408616121 Hartree
82	RY(4)C6 s(0.18%)p99.99(44.17%)d99.99(55.66%)	0.000114746	1.397192980 Hartree
83	RY(5)C6 s(9.52%)p1.67(15.93%)d7.83(74.55%)	0.000046583	1.753965841 Hartree
84	RY(6)C6 s(16.69%)p1.75(29.14%)d3.25(54.18%)	0.000017509	1.783369910 Hartree
85	RY(7)C6 s(8.24%)p0.32(2.63%)d10.81(89.13%)	0.000005483	2.029482283 Hartree
86	RY(8)C6 s(4.14%)p0.13(0.53%)d23.04(95.33%)	0.000002938	2.126736026 Hartree
87	RY(9)C6 s(40.80%)p0.03(1.26%)d1.42(57.94%)	0.000000589	2.727068231 Hartree
88	RY(10)C6 s(47.82%)p0.10(4.83%)d0.99(47.35%)	0.000000178	2.697068551 Hartree
89	RY(1)H7 s(100.00%)	0.000632715	0.654781047 Hartree
90	RY(1)H8 s(100.00%)	0.000472828	0.660824415 Hartree
91	RY(1)H9 s(100.00%)	0.000486133	0.660390829 Hartree
92	RY(1)Br10 s(10.94%)p4.55(49.80%)d3.59(39.27%)	0.001648451	0.600136270 Hartree
93	RY(2)Br10 s(5.40%)p5.77(31.18%)d11.75(63.42%)	0.000301366	0.592280229 Hartree
94	RY(3)Br10 s(0.00%)p1.00(31.11%)d2.21(68.89%)	0.000282508	0.580347650 Hartree
95	RY(4)Br10 s(25.42%)p0.36(9.17%)d2.57(65.41%)	0.000031883	1.349336723 Hartree
96	RY(5)Br10 s(1.18%)p14.16(16.77%)d69.29(82.05%)	0.000021360	1.135256969 Hartree
97	RY(6)Br10 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000019304	0.544905399 Hartree
98	RY(7)Br10 s(56.49%)p0.39(21.78%)d0.38(21.73%)	0.000014833	0.840691165 Hartree
99	RY(8)Br10 s(88.24%)p0.09(8.07%)d0.04(3.68%)	0.000007791	5.985604352 Hartree
100	RY(9)Br10 s(13.25%)p4.73(62.70%)d1.81(24.05%)	0.000001928	0.796796123 Hartree
101	RY(10)Br10 s(99.93%)p0.00(0.04%)d0.00(0.03%)	0.000000027	27.582860150 Hartree
102	RY(11)Br10 s(99.15%)p0.01(0.63%)d0.00(0.22%)	0.000000288	48.640554569 Hartree
103	RY(12)Br10 s(0.00%)p1.00(68.73%)d0.45(31.27%)	0.000000688	0.699366739 Hartree
104	RY(1)H11 s(100.00%)	0.000632715	0.654781047 Hartree
105	RY(1)H12 s(100.00%)	0.000486133	0.660390829 Hartree
106	RY(1)H13 s(100.00%)	0.000472828	0.660824415 Hartree
107	CR(1)C1 s(100.00%)	0.999997254	-10.194733913 Hartree
108	CR(1)C2 s(100.00%)	0.999997018	-10.261907551 Hartree
109	CR(1)C3 s(100.00%)	0.999997517	-10.204847238 Hartree
110	CR(1)C6 s(100.00%)	0.999997254	-10.194733913 Hartree
111	CR(1)Br10 s(100.00%)	1.000000000	-475.305704172 Hartree
112	CR(2)Br10 s(100.00%)	0.999999974	-50.371595335 Hartree
113	CR(3)Br10 s(100.00%)	0.999938035	-27.544779264 Hartree
114	CR(4)Br10 s(0.00%)p1.00(100.00%)	0.999999922	-23.152287156 Hartree
115	CR(5)Br10 s(0.00%)p1.00(100.00%)	0.999987827	-39.693509600 Hartree
116	CR(6)Br10 s(0.00%)p1.00(100.00%)	0.999999978	-23.144467450 Hartree
117	CR(7)Br10 s(0.00%)p1.00(100.00%)	0.999997590	-39.690598811 Hartree
118	CR(8)Br10 s(0.00%)p1.00(100.00%)	0.999999983	-23.143846301 Hartree
119	CR(9)Br10 s(0.00%)p1.00(100.00%)	0.999997356	-39.690413722 Hartree
120	CR(10)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998370	-2.608025902 Hartree
121	CR(11)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998436	-2.607450056 Hartree
122	CR(12)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999999389	-2.600247379 Hartree
123	CR(13)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999997426	-2.608071402 Hartree
124	CR(14)Br10 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.999998650	-2.602466849 Hartree
125	LP(1)C3 s(0.89%)p99.99(99.09%)d0.02(0.02%)	0.998801509	-0.658409684 Hartree
126	LP(1)Br10 s(88.51%)p0.13(11.48%)d0.00(0.01%)	0.994051666	-0.252910328 Hartree
127	LP(2)Br10 s(2.00%)p49.03(98.00%)d0.00(0.01%)	0.964212845	-0.274863097 Hartree
128	LP(3)Br10 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.479829368	-0.072911062 Hartree
129	BD(1)C1(C2) 1s(28.51%)p2.51(71.42%)d0.00(0.07%)	0.520903143	-0.109681944 Hartree
130	BD(1)C2(C1) 2s(30.86%)p2.24(69.08%)d0.00(0.06%)	0.613519723	-0.128407032 Hartree
131	BD(1)C1(H11) 1s(23.25%)p3.30(76.66%)d0.00(0.09%)	0.379505682	0.081348468 Hartree
132	BD(1)H11(C1) 11s(100.00%)	0.624666368	-0.126097753 Hartree
133	BD(1)C1(H12) 1s(24.07%)p3.15(75.85%)d0.00(0.09%)	0.372244811	0.101739773 Hartree
134	BD(1)H12(C1) 12s(100.00%)	0.623233838	-0.125973447 Hartree
135	BD(1)C1(H13) 1s(24.14%)p3.14(75.77%)d0.00(0.08%)	0.373674632	0.099538822 Hartree
136	BD(1)H13(C1) 13s(100.00%)	0.536666337	-0.091234756 Hartree
137	BD(1)C2(C3) 2s(32.35%)p2.09(67.59%)d0.00(0.06%)	0.464853811	-0.013420532 Hartree
138	BD(1)C3(C2) 3s(37.34%)p1.68(62.58%)d0.00(0.08%)	0.520903143	-0.109681944 Hartree
139	BD(1)C2(C6) 2s(30.86%)p2.24(69.08%)d0.00(0.06%)	0.479829368	-0.072911062 Hartree
140	BD(1)C6(C2) 6s(28.51%)p2.51(71.42%)d0.00(0.07%)	0.471552736	-0.177059734 Hartree
141	BD(1)C2(Br10) 2s(6.28%)p14.90(93.60%)d0.02(0.12%)	0.465418861	-0.205368186 Hartree
142	BD(1)Br10(C2) 10s(9.49%)p9.53(90.39%)d0.01(0.12%)	0.595088827	-0.104647698 Hartree
143	BD(1)C3(H4) 3s(30.87%)p2.24(69.05%)d0.00(0.08%)	0.402326699	0.079222303 Hartree
144	BD(1)H4(C3) 4s(100.00%)	0.595088827	-0.104647698 Hartree
145	BD(1)C3(H5) 3s(30.87%)p2.24(69.05%)d0.00(0.08%)	0.402326699	0.079222303 Hartree
146	BD(1)H5(C3) 5s(100.00%)	0.613519723	-0.128407032 Hartree
147	BD(1)C6(H7) 6s(23.25%)p3.30(76.66%)d0.00(0.09%)	0.379505682	0.081348468 Hartree
148	BD(1)H7(C6) 7s(100.00%)	0.623233838	-0.125973447 Hartree
149	BD(1)C6(H8) 6s(24.14%)p3.14(75.77%)d0.00(0.08%)	0.373674632	0.099538822 Hartree
150	BD(1)H8(C6) 8s(100.00%)	0.624666368	-0.126097753 Hartree
151	BD(1)C6(H9) 6s(24.07%)p3.15(75.85%)d0.00(0.09%)	0.372244811	0.101739773 Hartree
152	BD(1)H9(C6) 9s(100.00%)	0.114012708	-0.058994569 Hartree
153	RY(1)C1 s(0.00%)p1.00(93.89%)d0.07(6.11%)	0.001371693	0.804248845 Hartree
154	RY(2)C1 s(3.37%)p27.19(91.56%)d1.51(5.08%)	0.000961636	0.786095256 Hartree
155	RY(3)C1 s(69.27%)p0.24(16.38%)d0.21(14.35%)	0.000187947	1.355962620 Hartree
156	RY(4)C1 s(0.18%)p99.99(44.17%)d99.99(55.66%)	0.000125574	1.461930777 Hartree
157	RY(5)C1 s(9.52%)p1.67(15.93%)d7.83(74.55%)	0.000023064	1.522204728 Hartree
158	RY(6)C1 s(16.69%)p1.75(29.14%)d3.25(54.18%)	0.000007816	2.012034922 Hartree
159	RY(7)C1 s(8.24%)p0.32(2.63%)d10.81(89.13%)	0.000005006	1.978262617 Hartree
160	RY(8)C1 s(4.14%)p0.13(0.53%)d23.04(95.33%)	0.000002807	2.146485299 Hartree
161	RY(9)C1 s(40.80%)p0.03(1.26%)d1.42(57.94%)	0.000000090	2.501049953 Hartree
162	RY(10)C1 s(47.82%)p0.10(4.83%)d0.99(47.35%)	0.000000529	2.940377352 Hartree
163	RY(1)C2 s(21.06%)p2.38(50.11%)d1.37(28.83%)	0.002575335	0.750058754 Hartree
164	RY(2)C2 s(0.00%)p1.00(97.65%)d0.02(2.35%)	0.002384638	0.856947473 Hartree
165	RY(3)C2 s(7.46%)p12.00(89.57%)d0.40(2.96%)	0.001744561	0.982580274 Hartree
166	RY(4)C2 s(7.70%)p5.50(42.34%)d6.49(49.96%)	0.000243258	2.273561506 Hartree
167	RY(5)C2 s(0.10%)p5.50(0.53%)d99.99(99.38%)	0.000220160	2.260352536 Hartree
168	RY(6)C2 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000164395	1.916617780 Hartree
169	RY(7)C2 s(0.00%)p1.00(2.26%)d43.34(97.74%)	0.000145488	1.830632087 Hartree
170	RY(8)C2 s(6.55%)p1.51(9.88%)d12.76(83.57%)	0.000090153	1.646004780 Hartree
171	RY(9)C2 s(93.17%)p0.01(1.14%)d0.06(5.69%)	0.000013498	4.104097688 Hartree
172	RY(10)C2 s(63.61%)p0.11(7.03%)d0.46(29.36%)	0.000000601	1.862481055 Hartree
173	RY(1)C3 s(0.01%)p99.99(97.18%)d99.99(2.81%)	0.001492287	1.120731280 Hartree
174	RY(2)C3 s(0.00%)p1.00(90.71%)d0.10(9.29%)	0.000834325	0.626964528 Hartree
175	RY(3)C3 s(88.47%)p0.07(6.14%)d0.06(5.39%)	0.000166973	1.106001623 Hartree
176	RY(4)C3 s(6.98%)p12.34(86.17%)d0.98(6.85%)	0.000052471	0.793334182 Hartree
177	RY(5)C3 s(4.62%)p1.02(4.72%)d19.63(90.67%)	0.000007026	1.747261217 Hartree
178	RY(6)C3 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000006716	2.032945226 Hartree
179	RY(7)C3 s(0.00%)p1.00(9.38%)d9.66(90.62%)	0.000004348	1.983841099 Hartree
180	RY(8)C3 s(2.67%)p0.49(1.32%)d35.98(96.02%)	0.000004233	2.066591227 Hartree
181	RY(9)C3 s(4.67%)p0.29(1.37%)d20.12(93.96%)	0.000000506	3.785835292 Hartree
182	RY(10)C3 s(92.61%)p0.04(3.25%)d0.04(4.14%)	0.000000977	2.054658294 Hartree
183	RY(1)H4 s(100.00%)	0.000384301	0.614653875 Hartree
184	RY(1)H5 s(100.00%)	0.000384301	0.614653875 Hartree
185	RY(1)C6 s(0.00%)p1.00(93.89%)d0.07(6.11%)	0.001371693	0.804248845 Hartree
186	RY(2)C6 s(3.37%)p27.19(91.56%)d1.51(5.08%)	0.000961636	0.786095256 Hartree
187	RY(3)C6 s(69.27%)p0.24(16.38%)d0.21(14.35%)	0.000187947	1.355962620 Hartree
188	RY(4)C6 s(0.18%)p99.99(44.17%)d99.99(55.66%)	0.000125574	1.461930777 Hartree
189	RY(5)C6 s(9.52%)p1.67(15.93%)d7.83(74.55%)	0.000023064	1.522204728 Hartree
190	RY(6)C6 s(16.69%)p1.75(29.14%)d3.25(54.18%)	0.000007816	2.012034922 Hartree
191	RY(7)C6 s(8.24%)p0.32(2.63%)d10.81(89.13%)	0.000005006	1.978262617 Hartree
192	RY(8)C6 s(4.14%)p0.13(0.53%)d23.04(95.33%)	0.000002807	2.146485299 Hartree
193	RY(9)C6 s(40.80%)p0.03(1.26%)d1.42(57.94%)	0.000000090	2.501049963 Hartree
194	RY(10)C6 s(47.82%)p0.10(4.83%)d0.99(47.35%)	0.000000529	2.940377342 Hartree
195	RY(1)H7 s(100.00%)	0.000649237	0.655311289 Hartree
196	RY(1)H8 s(100.00%)	0.000485782	0.660798156 Hartree
197	RY(1)H9 s(100.00%)	0.000541369	0.660429660 Hartree
198	RY(1)Br10 s(10.94%)p4.55(49.80%)d3.59(39.27%)	0.000328445	0.635318025 Hartree
199	RY(2)Br10 s(5.40%)p5.77(31.18%)d11.75(63.42%)	0.000272778	0.588310147 Hartree
200	RY(3)Br10 s(0.00%)p1.00(31.11%)d2.21(68.89%)	0.000210120	0.585232563 Hartree
201	RY(4)Br10 s(25.42%)p0.36(9.17%)d2.57(65.41%)	0.000026473	1.485271377 Hartree
202	RY(5)Br10 s(1.18%)p14.16(16.77%)d69.29(82.05%)	0.000021411	0.622369132 Hartree
203	RY(6)Br10 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000020150	0.550526235 Hartree
204	RY(7)Br10 s(56.49%)p0.39(21.78%)d0.38(21.73%)	0.000008767	6.427645439 Hartree
205	RY(8)Br10 s(88.24%)p0.09(8.07%)d0.04(3.68%)	0.000005760	1.011712998 Hartree
206	RY(9)Br10 s(13.25%)p4.73(62.70%)d1.81(24.05%)	0.000000455	0.704249746 Hartree
207	RY(10)Br10 s(99.93%)p0.00(0.04%)d0.00(0.03%)	0.000000312	37.786789970 Hartree
208	RY(11)Br10 s(99.15%)p0.01(0.63%)d0.00(0.22%)	0.000000068	38.146904132 Hartree
209	RY(12)Br10 s(0.00%)p1.00(68.73%)d0.45(31.27%)	0.000000977	0.878029762 Hartree
210	RY(1)H11 s(100.00%)	0.000649237	0.655311289 Hartree
211	RY(1)H12 s(100.00%)	0.000541369	0.660429660 Hartree
212	RY(1)H13 s(100.00%)	0.000485782	0.660798156 Hartree

Natural Bond Orbitals

Display Range		- / 212
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	0.999997263	-10.194884606 Hartree
2	CR(1)C2	2	0.999997032	-10.260787378 Hartree
3	CR(1)C3	3	0.999997951	-10.216027989 Hartree
4	CR(1)C6	4	0.999997263	-10.194884606 Hartree
5	CR(1)Br10	5	1.000000000	-475.306600413 Hartree
6	CR(2)Br10	6	0.999999970	-50.372783637 Hartree
7	CR(3)Br10	7	0.999943817	-27.545696965 Hartree
8	CR(4)Br10	8	0.999999892	-23.155013821 Hartree
9	CR(5)Br10	9	0.999987983	-39.696153806 Hartree
10	CR(6)Br10	10	0.999999992	-23.145403631 Hartree
11	CR(7)Br10	11	0.999997764	-39.691426014 Hartree
12	CR(8)Br10	12	0.999999991	-23.144501980 Hartree
13	CR(9)Br10	13	0.999997376	-39.690937969 Hartree
14	CR(10)Br10	14	0.999997961	-2.610244427 Hartree
15	CR(11)Br10	15	0.999998013	-2.609465319 Hartree
16	CR(12)Br10	16	0.999999518	-2.600948217 Hartree
17	CR(13)Br10	17	0.999996489	-2.610267325 Hartree
18	CR(14)Br10	18	0.999998571	-2.603532279 Hartree
19	LP(1)C3	19	0.820478694	-0.209619682 Hartree
20	LP(1)Br10	20	0.998897918	-0.669101701 Hartree
21	LP(2)Br10	21	0.997080849	-0.269628693 Hartree
22	LP(3)Br10	22	0.994208672	-0.258150528 Hartree
23	BD(1)C1-C2	23, 24	0.992184442	-0.557112174 Hartree
24	BD(1)C1-H11	25, 26	0.985729472	-0.477567002 Hartree
25	BD(1)C1-H12	27, 28	0.994257792	-0.476545072 Hartree
26	BD(1)C1-H13	29, 30	0.994237428	-0.477578806 Hartree
27	BD(1)C2-C3	31, 32	0.994624645	-0.619465978 Hartree
28	BD(1)C2-C6	33, 34	0.992184442	-0.557112174 Hartree
29	BD(1)C2-Br10	35, 36	0.988613284	-0.397184299 Hartree
30	BD(1)C3-H4	37, 38	0.994702209	-0.511646001 Hartree
31	BD(1)C3-H5	39, 40	0.994702209	-0.511646001 Hartree
32	BD(1)C6-H7	41, 42	0.985729472	-0.477567002 Hartree
33	BD(1)C6-H8	43, 44	0.994237428	-0.477578806 Hartree
34	BD(1)C6-H9	45, 46	0.994257792	-0.476545072 Hartree
35	BD*(1)C1-C2		0.010468861	0.375402768 Hartree
36	BD*(1)C1-H11		0.005730791	0.431929037 Hartree
37	BD*(1)C1-H12		0.003200653	0.451894263 Hartree
38	BD*(1)C1-H13		0.002544186	0.451254537 Hartree
39	BD*(1)C2-C3		0.007828430	0.478880395 Hartree
40	BD*(1)C2-C6		0.010468861	0.375402768 Hartree
41	BD*(1)C2-Br10		0.202300709	-0.031871121 Hartree
42	BD*(1)C3-H4		0.002682539	0.462466265 Hartree
43	BD*(1)C3-H5		0.002682539	0.462466265 Hartree
44	BD*(1)C6-H7		0.005730791	0.431929037 Hartree
45	BD*(1)C6-H8		0.002544186	0.451254537 Hartree
46	BD*(1)C6-H9		0.003200653	0.451894263 Hartree
47	RY(1)C1	47	0.001383603	0.793060282 Hartree
48	RY(2)C1	48	0.000821086	0.789381152 Hartree
49	RY(3)C1	49	0.000179300	1.408616121 Hartree
50	RY(4)C1	50	0.000114746	1.397192980 Hartree
51	RY(5)C1	51	0.000046583	1.753965841 Hartree
52	RY(6)C1	52	0.000017509	1.783369909 Hartree
53	RY(7)C1	53	0.000005483	2.029482283 Hartree
54	RY(8)C1	54	0.000002938	2.126736025 Hartree
55	RY(9)C1	55	0.000000589	2.727068238 Hartree
56	RY(10)C1	56	0.000000178	2.697068546 Hartree
57	RY(1)C2	57	0.003366225	1.175998969 Hartree
58	RY(2)C2	58	0.002463896	0.856357354 Hartree
59	RY(3)C2	59	0.002347975	0.782742925 Hartree
60	RY(4)C2	60	0.000830839	1.336958850 Hartree
61	RY(5)C2	61	0.000245315	2.275009776 Hartree
62	RY(6)C2	62	0.000214616	2.258249317 Hartree
63	RY(7)C2	63	0.000158726	1.923682312 Hartree
64	RY(8)C2	64	0.000134563	2.111521471 Hartree
65	RY(9)C2	65	0.000011542	4.218162208 Hartree
66	RY(10)C2	66	0.000003901	1.551839927 Hartree
67	RY(1)C3	67	0.001588295	0.585923044 Hartree
68	RY(2)C3	68	0.001482918	1.119575201 Hartree
69	RY(3)C3	69	0.000202672	1.078039275 Hartree
70	RY(4)C3	70	0.000049447	0.743891566 Hartree
71	RY(5)C3	71	0.000040286	2.067917540 Hartree
72	RY(6)C3	72	0.000008021	1.668555089 Hartree
73	RY(7)C3	73	0.000004533	1.990715978 Hartree
74	RY(8)C3	74	0.000005401	1.950798148 Hartree
75	RY(9)C3	75	0.000002480	1.965111224 Hartree
76	RY(10)C3	76	0.000000085	3.838724787 Hartree
77	RY(1)H4	77	0.000381831	0.612884326 Hartree
78	RY(1)H5	78	0.000381831	0.612884326 Hartree
79	RY(1)C6	79	0.001383603	0.793060282 Hartree
80	RY(2)C6	80	0.000821086	0.789381152 Hartree
81	RY(3)C6	81	0.000179300	1.408616121 Hartree
82	RY(4)C6	82	0.000114746	1.397192980 Hartree
83	RY(5)C6	83	0.000046583	1.753965841 Hartree
84	RY(6)C6	84	0.000017509	1.783369910 Hartree
85	RY(7)C6	85	0.000005483	2.029482283 Hartree
86	RY(8)C6	86	0.000002938	2.126736026 Hartree
87	RY(9)C6	87	0.000000589	2.727068231 Hartree
88	RY(10)C6	88	0.000000178	2.697068551 Hartree
89	RY(1)H7	89	0.000632715	0.654781047 Hartree
90	RY(1)H8	90	0.000472828	0.660824415 Hartree
91	RY(1)H9	91	0.000486133	0.660390829 Hartree
92	RY(1)Br10	92	0.001648451	0.600136270 Hartree
93	RY(2)Br10	93	0.000301366	0.592280229 Hartree
94	RY(3)Br10	94	0.000282508	0.580347650 Hartree
95	RY(4)Br10	95	0.000031883	1.349336723 Hartree
96	RY(5)Br10	96	0.000021360	1.135256969 Hartree
97	RY(6)Br10	97	0.000019304	0.544905399 Hartree
98	RY(7)Br10	98	0.000014833	0.840691165 Hartree
99	RY(8)Br10	99	0.000007791	5.985604352 Hartree
100	RY(9)Br10	100	0.000001928	0.796796123 Hartree
101	RY(10)Br10	101	0.000000027	27.582860150 Hartree
102	RY(11)Br10	102	0.000000288	48.640554569 Hartree
103	RY(12)Br10	103	0.000000688	0.699366739 Hartree
104	RY(1)H11	104	0.000632715	0.654781047 Hartree
105	RY(1)H12	105	0.000486133	0.660390829 Hartree
106	RY(1)H13	106	0.000472828	0.660824415 Hartree
107	CR(1)C1	107	0.999997254	-10.194733913 Hartree
108	CR(1)C2	108	0.999997018	-10.261907551 Hartree
109	CR(1)C3	109	0.999997517	-10.204847238 Hartree
110	CR(1)C6	110	0.999997254	-10.194733913 Hartree
111	CR(1)Br10	111	1.000000000	-475.305704172 Hartree
112	CR(2)Br10	112	0.999999974	-50.371595335 Hartree
113	CR(3)Br10	113	0.999938035	-27.544779264 Hartree
114	CR(4)Br10	114	0.999999922	-23.152287156 Hartree
115	CR(5)Br10	115	0.999987827	-39.693509600 Hartree
116	CR(6)Br10	116	0.999999978	-23.144467450 Hartree
117	CR(7)Br10	117	0.999997590	-39.690598811 Hartree
118	CR(8)Br10	118	0.999999983	-23.143846301 Hartree
119	CR(9)Br10	119	0.999997356	-39.690413722 Hartree
120	CR(10)Br10	120	0.999998370	-2.608025902 Hartree
121	CR(11)Br10	121	0.999998436	-2.607450056 Hartree
122	CR(12)Br10	122	0.999999389	-2.600247379 Hartree
123	CR(13)Br10	123	0.999997426	-2.608071402 Hartree
124	CR(14)Br10	124	0.999998650	-2.602466849 Hartree
125	LP(1)C3	125	0.998801509	-0.658409684 Hartree
126	LP(1)Br10	126	0.994051666	-0.252910328 Hartree
127	LP(2)Br10	127	0.964212845	-0.274863097 Hartree
128	LP(3)Br10	128	0.991460850	-0.556763513 Hartree
129	BD(1)C1-C2	129, 130	0.986688470	-0.477484281 Hartree
130	BD(1)C1-H11	131, 132	0.993779445	-0.476570165 Hartree
131	BD(1)C1-H12	133, 134	0.994318200	-0.477776082 Hartree
132	BD(1)C1-H13	135, 136	0.993863053	-0.601631072 Hartree
133	BD(1)C2-C3	137, 138	0.991460850	-0.556763513 Hartree
134	BD(1)C2-C6	139, 140	0.905889635	-0.363963678 Hartree
135	BD(1)C2-Br10	141, 142	0.994704489	-0.497703852 Hartree
136	BD(1)C3-H4	143, 144	0.994704489	-0.497703852 Hartree
137	BD(1)C3-H5	145, 146	0.986688470	-0.477484281 Hartree
138	BD(1)C6-H7	147, 148	0.994318200	-0.477776082 Hartree
139	BD(1)C6-H8	149, 150	0.993779445	-0.476570165 Hartree
140	BD(1)C6-H9	151, 152	0.114012708	-0.058994569 Hartree
141	BD*(1)C1-C2		0.009271660	0.374170506 Hartree
142	BD*(1)C1-H11		0.006336935	0.430425718 Hartree
143	BD*(1)C1-H12		0.003131735	0.452212186 Hartree
144	BD*(1)C1-H13		0.002590270	0.451341456 Hartree
145	BD*(1)C2-C3		0.007657095	0.496975784 Hartree
146	BD*(1)C2-C6		0.009271660	0.374170506 Hartree
147	BD*(1)C2-Br10		0.031081962	-0.018464242 Hartree
148	BD*(1)C3-H4		0.002711037	0.472278457 Hartree
149	BD*(1)C3-H5		0.002711037	0.472278457 Hartree
150	BD*(1)C6-H7		0.006336935	0.430425718 Hartree
151	BD*(1)C6-H8		0.002590270	0.451341456 Hartree
152	BD*(1)C6-H9		0.003131735	0.452212186 Hartree
153	RY(1)C1	153	0.001371693	0.804248845 Hartree
154	RY(2)C1	154	0.000961636	0.786095256 Hartree
155	RY(3)C1	155	0.000187947	1.355962620 Hartree
156	RY(4)C1	156	0.000125574	1.461930777 Hartree
157	RY(5)C1	157	0.000023064	1.522204728 Hartree
158	RY(6)C1	158	0.000007816	2.012034922 Hartree
159	RY(7)C1	159	0.000005006	1.978262617 Hartree
160	RY(8)C1	160	0.000002807	2.146485299 Hartree
161	RY(9)C1	161	0.000000090	2.501049953 Hartree
162	RY(10)C1	162	0.000000529	2.940377352 Hartree
163	RY(1)C2	163	0.002575335	0.750058754 Hartree
164	RY(2)C2	164	0.002384638	0.856947473 Hartree
165	RY(3)C2	165	0.001744561	0.982580274 Hartree
166	RY(4)C2	166	0.000243258	2.273561506 Hartree
167	RY(5)C2	167	0.000220160	2.260352536 Hartree
168	RY(6)C2	168	0.000164395	1.916617780 Hartree
169	RY(7)C2	169	0.000145488	1.830632087 Hartree
170	RY(8)C2	170	0.000090153	1.646004780 Hartree
171	RY(9)C2	171	0.000013498	4.104097688 Hartree
172	RY(10)C2	172	0.000000601	1.862481055 Hartree
173	RY(1)C3	173	0.001492287	1.120731280 Hartree
174	RY(2)C3	174	0.000834325	0.626964528 Hartree
175	RY(3)C3	175	0.000166973	1.106001623 Hartree
176	RY(4)C3	176	0.000052471	0.793334182 Hartree
177	RY(5)C3	177	0.000007026	1.747261217 Hartree
178	RY(6)C3	178	0.000006716	2.032945226 Hartree
179	RY(7)C3	179	0.000004348	1.983841099 Hartree
180	RY(8)C3	180	0.000004233	2.066591227 Hartree
181	RY(9)C3	181	0.000000506	3.785835292 Hartree
182	RY(10)C3	182	0.000000977	2.054658294 Hartree
183	RY(1)H4	183	0.000384301	0.614653875 Hartree
184	RY(1)H5	184	0.000384301	0.614653875 Hartree
185	RY(1)C6	185	0.001371693	0.804248845 Hartree
186	RY(2)C6	186	0.000961636	0.786095256 Hartree
187	RY(3)C6	187	0.000187947	1.355962620 Hartree
188	RY(4)C6	188	0.000125574	1.461930777 Hartree
189	RY(5)C6	189	0.000023064	1.522204728 Hartree
190	RY(6)C6	190	0.000007816	2.012034922 Hartree
191	RY(7)C6	191	0.000005006	1.978262617 Hartree
192	RY(8)C6	192	0.000002807	2.146485299 Hartree
193	RY(9)C6	193	0.000000090	2.501049963 Hartree
194	RY(10)C6	194	0.000000529	2.940377342 Hartree
195	RY(1)H7	195	0.000649237	0.655311289 Hartree
196	RY(1)H8	196	0.000485782	0.660798156 Hartree
197	RY(1)H9	197	0.000541369	0.660429660 Hartree
198	RY(1)Br10	198	0.000328445	0.635318025 Hartree
199	RY(2)Br10	199	0.000272778	0.588310147 Hartree
200	RY(3)Br10	200	0.000210120	0.585232563 Hartree
201	RY(4)Br10	201	0.000026473	1.485271377 Hartree
202	RY(5)Br10	202	0.000021411	0.622369132 Hartree
203	RY(6)Br10	203	0.000020150	0.550526235 Hartree
204	RY(7)Br10	204	0.000008767	6.427645439 Hartree
205	RY(8)Br10	205	0.000005760	1.011712998 Hartree
206	RY(9)Br10	206	0.000000455	0.704249746 Hartree
207	RY(10)Br10	207	0.000000312	37.786789970 Hartree
208	RY(11)Br10	208	0.000000068	38.146904132 Hartree
209	RY(12)Br10	209	0.000000977	0.878029762 Hartree
210	RY(1)H11	210	0.000649237	0.655311289 Hartree
211	RY(1)H12	211	0.000541369	0.660429660 Hartree
212	RY(1)H13	212	0.000485782	0.660798156 Hartree

Quote

I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967

WebMO Job Summary

509999: C4H8Br primary radical Cs, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote