WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₆H₁₀Br(1+)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-2806.07743642 Hartree
Dipole Moment	2.7618 Debye
Server	batch (390276)
CPU time	152.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.1633717	0.10551872189
b	1.3067565	0.04358870496
c	1.1557076	0.03855025599

Partial Charges

Atom	Symbol	Charge
1	C	-0.306073
2	C	-0.301681
3	C	-0.102456
4	C	-0.091167
5	C	-0.316583
6	C	-0.291443
7	H	0.202556
8	H	0.180899
9	H	0.231891
10	H	0.226372
11	H	0.272538
12	Br	0.184466
13	H	0.272222
14	H	0.224261
15	H	0.226295
16	H	0.182854
17	H	0.205048

Molecular Orbitals

Display Range		- / 140
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-483.14251 Hartree
2	-	2	-62.10409 Hartree
3	-	2	-56.62442 Hartree
4	-	2	-56.62104 Hartree
5	-	2	-56.61967 Hartree
6	-	2	-10.47592 Hartree
7	-	2	-10.47407 Hartree
8	-	2	-10.37950 Hartree
9	-	2	-10.37942 Hartree
10	-	2	-10.34891 Hartree
11	-	2	-10.34853 Hartree
12	-	2	-8.81462 Hartree
13	-	2	-6.76880 Hartree
14	-	2	-6.75738 Hartree
15	-	2	-6.75256 Hartree
16	-	2	-2.88453 Hartree
17	-	2	-2.88233 Hartree
18	-	2	-2.87847 Hartree
19	-	2	-2.86937 Hartree
20	-	2	-2.86904 Hartree
21	-	2	-1.09072 Hartree
22	-	2	-0.97878 Hartree
23	-	2	-0.94943 Hartree
24	-	2	-0.91424 Hartree
25	-	2	-0.81911 Hartree
26	-	2	-0.80295 Hartree
27	-	2	-0.71876 Hartree
28	-	2	-0.71101 Hartree
29	-	2	-0.65106 Hartree
30	-	2	-0.62695 Hartree
31	-	2	-0.62042 Hartree
32	-	2	-0.59506 Hartree
33	-	2	-0.58620 Hartree
34	-	2	-0.57845 Hartree
35	-	2	-0.53202 Hartree
36	-	2	-0.52628 Hartree
37	-	2	-0.50444 Hartree
38	-	2	-0.49793 Hartree
39	-	2	-0.49744 Hartree
40	-	2	-0.48430 Hartree
41	-	0	-0.26844 Hartree
42	-	0	-0.23678 Hartree
43	-	0	-0.09904 Hartree
44	-	0	-0.04654 Hartree
45	-	0	-0.04308 Hartree
46	-	0	-0.03792 Hartree
47	-	0	-0.03075 Hartree
48	-	0	-0.01846 Hartree
49	-	0	-0.00096 Hartree
50	-	0	0.01093 Hartree
51	-	0	0.01961 Hartree
52	-	0	0.02801 Hartree
53	-	0	0.03225 Hartree
54	-	0	0.05686 Hartree
55	-	0	0.06839 Hartree
56	-	0	0.07925 Hartree
57	-	0	0.12112 Hartree
58	-	0	0.13016 Hartree
59	-	0	0.17302 Hartree
60	-	0	0.21452 Hartree
61	-	0	0.22560 Hartree
62	-	0	0.23234 Hartree
63	-	0	0.25356 Hartree
64	-	0	0.28743 Hartree
65	-	0	0.29494 Hartree
66	-	0	0.31716 Hartree
67	-	0	0.32187 Hartree
68	-	0	0.34563 Hartree
69	-	0	0.36852 Hartree
70	-	0	0.39309 Hartree
71	-	0	0.41340 Hartree
72	-	0	0.45023 Hartree
73	-	0	0.46629 Hartree
74	-	0	0.47762 Hartree
75	-	0	0.51042 Hartree
76	-	0	0.51720 Hartree
77	-	0	0.53012 Hartree
78	-	0	0.55702 Hartree
79	-	0	0.58210 Hartree
80	-	0	0.60347 Hartree
81	-	0	0.64402 Hartree
82	-	0	0.65315 Hartree
83	-	0	0.67038 Hartree
84	-	0	0.67859 Hartree
85	-	0	0.68934 Hartree
86	-	0	0.71834 Hartree
87	-	0	0.73341 Hartree
88	-	0	0.75141 Hartree
89	-	0	0.76019 Hartree
90	-	0	0.78329 Hartree
91	-	0	0.80116 Hartree
92	-	0	0.81023 Hartree
93	-	0	0.82059 Hartree
94	-	0	0.90517 Hartree
95	-	0	0.95009 Hartree
96	-	0	1.01790 Hartree
97	-	0	1.09225 Hartree
98	-	0	1.11380 Hartree
99	-	0	1.25602 Hartree
100	-	0	1.29164 Hartree
101	-	0	1.31330 Hartree
102	-	0	1.34940 Hartree
103	-	0	1.39525 Hartree
104	-	0	1.43218 Hartree
105	-	0	1.51024 Hartree
106	-	0	1.51833 Hartree
107	-	0	1.56648 Hartree
108	-	0	1.64901 Hartree
109	-	0	1.66340 Hartree
110	-	0	1.68337 Hartree
111	-	0	1.70575 Hartree
112	-	0	1.71805 Hartree
113	-	0	1.75958 Hartree
114	-	0	1.80978 Hartree
115	-	0	1.83714 Hartree
116	-	0	1.91799 Hartree
117	-	0	1.93264 Hartree
118	-	0	1.95286 Hartree
119	-	0	1.99672 Hartree
120	-	0	2.09561 Hartree
121	-	0	2.13447 Hartree
122	-	0	2.14638 Hartree
123	-	0	2.17395 Hartree
124	-	0	2.19034 Hartree
125	-	0	2.24103 Hartree
126	-	0	2.28201 Hartree
127	-	0	2.34719 Hartree
128	-	0	2.36180 Hartree
129	-	0	2.45966 Hartree
130	-	0	2.47975 Hartree
131	-	0	2.63020 Hartree
132	-	0	2.67603 Hartree
133	-	0	3.90681 Hartree
134	-	0	4.04695 Hartree
135	-	0	4.09541 Hartree
136	-	0	4.23783 Hartree
137	-	0	4.31606 Hartree
138	-	0	4.40908 Hartree
139	-	0	8.44224 Hartree
140	-	0	73.72640 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.48142
2	C	-0.51600
3	C	-0.13109
4	C	-0.11940
5	C	-0.52348
6	C	-0.47785
7	H	0.28159
8	H	0.25519
9	H	0.30089
10	H	0.30310
11	H	0.31321
12	Br	0.34163
13	H	0.31540
14	H	0.30082
15	H	0.29977
16	H	0.25366
17	H	0.28398

Natural Atomic Orbitals

Display Range		- / 140
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994091	-10.348842471 Hartree
2	C1 Val(2s)	1.045339916	-0.327109814 Hartree
3	C1 Ryd(3s)	0.000538508	1.278052154 Hartree
4	C1 Ryd(4s)	0.000039361	4.114207826 Hartree
5	C1 Val(2p)	1.211490928	-0.239397411 Hartree
6	C1 Ryd(3p)	0.004175348	0.662637906 Hartree
7	C1 Val(2p)	1.089123689	-0.216905379 Hartree
8	C1 Ryd(3p)	0.002885306	0.535300709 Hartree
9	C1 Val(2p)	1.122115041	-0.223959051 Hartree
10	C1 Ryd(3p)	0.001690396	0.498539780 Hartree
11	C1 Ryd(3d)	0.000989262	1.976299376 Hartree
12	C1 Ryd(3d)	0.001368002	2.034203819 Hartree
13	C1 Ryd(3d)	0.000515872	1.884039128 Hartree
14	C1 Ryd(3d)	0.000567224	1.855932986 Hartree
15	C1 Ryd(3d)	0.000585698	1.899695339 Hartree
16	C2 Cor(1s)	1.999993899	-10.379456641 Hartree
17	C2 Val(2s)	1.048304844	-0.356784992 Hartree
18	C2 Ryd(3s)	0.000968216	1.248026322 Hartree
19	C2 Ryd(4s)	0.000048607	4.136734895 Hartree
20	C2 Val(2p)	1.117884531	-0.260360880 Hartree
21	C2 Ryd(3p)	0.002783327	0.539835827 Hartree
22	C2 Val(2p)	1.183729694	-0.263434698 Hartree
23	C2 Ryd(3p)	0.003825024	0.543963708 Hartree
24	C2 Val(2p)	1.151227524	-0.257995441 Hartree
25	C2 Ryd(3p)	0.003003626	0.522013200 Hartree
26	C2 Ryd(3d)	0.001021480	1.999063318 Hartree
27	C2 Ryd(3d)	0.001288338	2.037719579 Hartree
28	C2 Ryd(3d)	0.000575626	1.881392608 Hartree
29	C2 Ryd(3d)	0.000473101	1.805456149 Hartree
30	C2 Ryd(3d)	0.000868867	1.816415324 Hartree
31	C3 Cor(1s)	1.999993816	-10.474043051 Hartree
32	C3 Val(2s)	1.058381891	-0.429751157 Hartree
33	C3 Ryd(3s)	0.002427854	0.962992892 Hartree
34	C3 Ryd(4s)	0.000052616	4.086239343 Hartree
35	C3 Val(2p)	0.949553817	-0.335206433 Hartree
36	C3 Ryd(3p)	0.003457865	0.537970667 Hartree
37	C3 Val(2p)	1.074108275	-0.290009386 Hartree
38	C3 Ryd(3p)	0.004105776	0.459535886 Hartree
39	C3 Val(2p)	1.027875590	-0.338430643 Hartree
40	C3 Ryd(3p)	0.004760610	0.649606024 Hartree
41	C3 Ryd(3d)	0.001116564	1.848518974 Hartree
42	C3 Ryd(3d)	0.002034304	1.855491265 Hartree
43	C3 Ryd(3d)	0.001125141	1.799556236 Hartree
44	C3 Ryd(3d)	0.001282629	1.924862488 Hartree
45	C3 Ryd(3d)	0.000810493	1.750472292 Hartree
46	C4 Cor(1s)	1.999993899	-10.475857379 Hartree
47	C4 Val(2s)	1.060532445	-0.432902437 Hartree
48	C4 Ryd(3s)	0.002390388	0.951874409 Hartree
49	C4 Ryd(4s)	0.000048938	4.079706763 Hartree
50	C4 Val(2p)	0.955044930	-0.333495802 Hartree
51	C4 Ryd(3p)	0.003852628	0.552057741 Hartree
52	C4 Val(2p)	1.095398641	-0.293041093 Hartree
53	C4 Ryd(3p)	0.003869504	0.504023291 Hartree
54	C4 Val(2p)	0.987986456	-0.335766540 Hartree
55	C4 Ryd(3p)	0.004016089	0.599950342 Hartree
56	C4 Ryd(3d)	0.001550516	1.824929514 Hartree
57	C4 Ryd(3d)	0.001625820	1.871411600 Hartree
58	C4 Ryd(3d)	0.001257673	1.822945470 Hartree
59	C4 Ryd(3d)	0.001190124	1.925040205 Hartree
60	C4 Ryd(3d)	0.000644608	1.712028370 Hartree
61	C5 Cor(1s)	1.999993966	-10.379382972 Hartree
62	C5 Val(2s)	1.052506399	-0.360272885 Hartree
63	C5 Ryd(3s)	0.000877561	1.249368098 Hartree
64	C5 Ryd(4s)	0.000043350	4.128917414 Hartree
65	C5 Val(2p)	1.073868544	-0.245993168 Hartree
66	C5 Ryd(3p)	0.002381899	0.497213252 Hartree
67	C5 Val(2p)	1.174821643	-0.261858586 Hartree
68	C5 Ryd(3p)	0.003235716	0.483162834 Hartree
69	C5 Val(2p)	1.208136635	-0.270458025 Hartree
70	C5 Ryd(3p)	0.003511287	0.607582336 Hartree
71	C5 Ryd(3d)	0.000886309	2.048263059 Hartree
72	C5 Ryd(3d)	0.001130678	1.963254855 Hartree
73	C5 Ryd(3d)	0.001331362	2.010743116 Hartree
74	C5 Ryd(3d)	0.000478689	1.746687626 Hartree
75	C5 Ryd(3d)	0.000277830	1.765919788 Hartree
76	C6 Cor(1s)	1.999994049	-10.348525703 Hartree
77	C6 Val(2s)	1.046943560	-0.327691029 Hartree
78	C6 Ryd(3s)	0.000602285	1.303639262 Hartree
79	C6 Ryd(4s)	0.000036647	4.113492446 Hartree
80	C6 Val(2p)	1.124826221	-0.224628861 Hartree
81	C6 Ryd(3p)	0.001842618	0.498685519 Hartree
82	C6 Val(2p)	1.047316121	-0.207607259 Hartree
83	C6 Ryd(3p)	0.002246882	0.520154138 Hartree
84	C6 Val(2p)	1.245407982	-0.242241766 Hartree
85	C6 Ryd(3p)	0.004671886	0.703196315 Hartree
86	C6 Ryd(3d)	0.000775227	2.015621534 Hartree
87	C6 Ryd(3d)	0.001455498	2.034246110 Hartree
88	C6 Ryd(3d)	0.000681868	1.872904804 Hartree
89	C6 Ryd(3d)	0.000457332	1.880433754 Hartree
90	C6 Ryd(3d)	0.000591422	1.846103380 Hartree
91	H7 Val(1s)	0.717625533	-0.017787623 Hartree
92	H7 Ryd(2s)	0.000781981	0.505001846 Hartree
93	H8 Val(1s)	0.743483969	-0.040154272 Hartree
94	H8 Ryd(2s)	0.001327083	0.522172838 Hartree
95	H9 Val(1s)	0.698030899	-0.053225750 Hartree
96	H9 Ryd(2s)	0.001082128	0.494084633 Hartree
97	H10 Val(1s)	0.696004097	-0.054300121 Hartree
98	H10 Ryd(2s)	0.000896755	0.494119511 Hartree
99	H11 Val(1s)	0.685842134	-0.059530053 Hartree
100	H11 Ryd(2s)	0.000948942	0.379014614 Hartree
101	Br12 Cor(2s)	1.999999938	-50.789900997 Hartree
102	Br12 Cor(1s)	2.000000000	-475.291210259 Hartree
103	Br12 Cor(3s)	1.999862576	-27.936900642 Hartree
104	Br12 Val(4s)	1.906875310	-0.953943424 Hartree
105	Br12 Ryd(5s)	0.001075326	0.442871754 Hartree
106	Br12 Ryd(6s)	0.000042767	1.647666518 Hartree
107	Br12 Ryd(7s)	0.000004255	41.024328788 Hartree
108	Br12 Ryd(8s)	0.000000576	40.606940020 Hartree
109	Br12 Cor(2p)	1.999999746	-23.178531757 Hartree
110	Br12 Cor(3p)	1.999975635	-40.205488315 Hartree
111	Br12 Val(4p)	1.450278772	-0.471608985 Hartree
112	Br12 Ryd(5p)	0.001111699	0.504167478 Hartree
113	Br12 Cor(2p)	1.999999917	-23.174357630 Hartree
114	Br12 Cor(3p)	1.999990194	-40.203713468 Hartree
115	Br12 Val(4p)	1.677605812	-0.483131577 Hartree
116	Br12 Ryd(5p)	0.000570090	0.366361867 Hartree
117	Br12 Cor(2p)	1.999999830	-23.176029163 Hartree
118	Br12 Cor(3p)	1.999991642	-40.204442514 Hartree
119	Br12 Val(4p)	1.607922209	-0.479285964 Hartree
120	Br12 Ryd(5p)	0.001180883	0.386149571 Hartree
121	Br12 Cor(3d)	1.999995871	-2.876971179 Hartree
122	Br12 Ryd(4d)	0.001671901	0.638148836 Hartree
123	Br12 Cor(3d)	1.999990721	-2.878597726 Hartree
124	Br12 Ryd(4d)	0.005381531	0.691141608 Hartree
125	Br12 Cor(3d)	1.999996914	-2.874713368 Hartree
126	Br12 Ryd(4d)	0.001127948	0.509423610 Hartree
127	Br12 Cor(3d)	1.999996047	-2.876987041 Hartree
128	Br12 Ryd(4d)	0.002185468	0.445617352 Hartree
129	Br12 Cor(3d)	1.999997474	-2.876480595 Hartree
130	Br12 Ryd(4d)	0.001534671	0.393684030 Hartree
131	H13 Val(1s)	0.683623016	-0.058284630 Hartree
132	H13 Ryd(2s)	0.000979548	0.377882836 Hartree
133	H14 Val(1s)	0.697806728	-0.071750149 Hartree
134	H14 Ryd(2s)	0.001374433	0.513846853 Hartree
135	H15 Val(1s)	0.699346438	-0.043558175 Hartree
136	H15 Ryd(2s)	0.000883210	0.483621467 Hartree
137	H16 Val(1s)	0.744946419	-0.045443268 Hartree
138	H16 Ryd(2s)	0.001398123	0.534813795 Hartree
139	H17 Val(1s)	0.715148640	-0.018115358 Hartree
140	H17 Ryd(2s)	0.000867486	0.507475841 Hartree

Natural Hybrid Orbitals

Display Range		- / 140
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994091	-10.348842471 Hartree
2	CR(1)C2 s(100.00%)	1.999993899	-10.379456641 Hartree
3	CR(1)C3 s(100.00%)	1.999993816	-10.474043051 Hartree
4	CR(1)C4 s(100.00%)	1.999993899	-10.475857379 Hartree
5	CR(1)C5 s(100.00%)	1.999993966	-10.379382972 Hartree
6	CR(1)C6 s(100.00%)	1.999994049	-10.348525703 Hartree
7	CR(1)Br12 s(100.00%)	1.999999938	-50.789900997 Hartree
8	CR(2)Br12 s(100.00%)	2.000000000	-475.291210259 Hartree
9	CR(3)Br12 s(100.00%)	1.999862576	-27.936900642 Hartree
10	CR(4)Br12 s(0.00%)p1.00(100.00%)	1.999999746	-23.178531757 Hartree
11	CR(5)Br12 s(0.00%)p1.00(100.00%)	1.999975635	-40.205488315 Hartree
12	CR(6)Br12 s(0.00%)p1.00(100.00%)	1.999999917	-23.174357630 Hartree
13	CR(7)Br12 s(0.00%)p1.00(100.00%)	1.999990194	-40.203713468 Hartree
14	CR(8)Br12 s(0.00%)p1.00(100.00%)	1.999999830	-23.176029163 Hartree
15	CR(9)Br12 s(0.00%)p1.00(100.00%)	1.999991642	-40.204442514 Hartree
16	CR(10)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995871	-2.876971179 Hartree
17	CR(11)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999990721	-2.878597726 Hartree
18	CR(12)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996914	-2.874713368 Hartree
19	CR(13)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996047	-2.876987041 Hartree
20	CR(14)Br12 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997474	-2.876480595 Hartree
21	LP(1)Br12 s(90.83%)p0.10(9.17%)d0.00(0.00%)	1.997062878	-0.929926191 Hartree
22	LP(2)Br12 s(0.23%)p99.99(99.71%)d0.29(0.07%)	1.984548832	-0.499526338 Hartree
23	BD(1)C1(C2) 1s(25.51%)p2.92(74.43%)d0.00(0.06%)	0.954833679	-0.221133271 Hartree
24	BD(1)C2(C1) 2s(28.71%)p2.48(71.25%)d0.00(0.04%)	1.041711045	-0.254547387 Hartree
25	BD(1)C1(C6) 1s(26.90%)p2.72(73.05%)d0.00(0.05%)	0.999044363	-0.223681666 Hartree
26	BD(1)C6(C1) 6s(27.17%)p2.68(72.78%)d0.00(0.05%)	0.997919883	-0.222731773 Hartree
27	BD(1)C1(H16) 1s(23.36%)p3.28(76.55%)d0.00(0.09%)	1.249271224	-0.274404524 Hartree
28	BD(1)H16(C1) 16s(100.00%)	0.744941004	-0.043855735 Hartree
29	BD(1)C1(H17) 1s(24.17%)p3.13(75.75%)d0.00(0.08%)	1.271335454	-0.270983000 Hartree
30	BD(1)H17(C1) 17s(100.00%)	0.715146928	-0.017190699 Hartree
31	BD(1)C2(C3) 2s(25.41%)p2.93(74.51%)d0.00(0.08%)	0.941637771	-0.247653398 Hartree
32	BD(1)C3(C2) 3s(34.92%)p1.86(65.03%)d0.00(0.05%)	1.065098153	-0.308875980 Hartree
33	BD(1)C2(H14) 2s(21.74%)p3.59(78.16%)d0.00(0.09%)	1.245499628	-0.311109534 Hartree
34	BD(1)H14(C2) 14s(100.00%)	0.697799027	-0.069803073 Hartree
35	BD(1)C2(H15) 2s(24.12%)p3.14(75.80%)d0.00(0.08%)	1.278912914	-0.306392163 Hartree
36	BD(1)H15(C2) 15s(100.00%)	0.699344088	-0.042468365 Hartree
37	BD(1)C3(C4) 3s(30.56%)p2.27(69.33%)d0.00(0.10%)	1.003019900	-0.311490143 Hartree
38	BD(1)C4(C3) 4s(30.86%)p2.24(69.03%)d0.00(0.10%)	1.002618986	-0.311031289 Hartree
39	BD(1)C3(Br12) 3s(4.51%)p21.11(95.28%)d0.04(0.20%)	0.736492397	-0.381066898 Hartree
40	BD(1)Br12(C3) 12s(4.71%)p20.17(94.94%)d0.08(0.36%)	1.335143136	-0.475997073 Hartree
41	BD(1)C3(H13) 3s(30.16%)p2.31(69.75%)d0.00(0.09%)	1.313946780	-0.376689034 Hartree
42	BD(1)H13(C3) 13s(100.00%)	0.683614565	-0.056266715 Hartree
43	BD(1)C4(C5) 4s(34.96%)p1.86(64.99%)d0.00(0.05%)	1.068770469	-0.313435209 Hartree
44	BD(1)C5(C4) 5s(25.34%)p2.94(74.58%)d0.00(0.07%)	0.937632197	-0.249543161 Hartree
45	BD(1)C4(H11) 4s(30.02%)p2.33(69.89%)d0.00(0.09%)	1.311539064	-0.375741113 Hartree
46	BD(1)H11(C4) 11s(100.00%)	0.685834785	-0.057654193 Hartree
47	BD(1)C4(Br12) 4s(4.32%)p22.09(95.48%)d0.05(0.20%)	0.724105388	-0.380021910 Hartree
48	BD(1)Br12(C4) 12s(4.23%)p22.54(95.41%)d0.08(0.36%)	1.336688415	-0.475224419 Hartree
49	BD(1)C5(C6) 5s(28.73%)p2.48(71.23%)d0.00(0.04%)	1.043374770	-0.256557058 Hartree
50	BD(1)C6(C5) 6s(25.55%)p2.91(74.39%)d0.00(0.06%)	0.953144275	-0.222341870 Hartree
51	BD(1)C5(H9) 5s(23.05%)p3.33(76.87%)d0.00(0.08%)	1.270696538	-0.307427456 Hartree
52	BD(1)H9(C5) 9s(100.00%)	0.698027782	-0.051972080 Hartree
53	BD(1)C5(H10) 5s(22.89%)p3.37(77.02%)d0.00(0.09%)	1.263486524	-0.306101030 Hartree
54	BD(1)H10(C5) 10s(100.00%)	0.696002313	-0.053354949 Hartree
55	BD(1)C6(H7) 6s(24.14%)p3.14(75.78%)d0.00(0.08%)	1.269502115	-0.269339971 Hartree
56	BD(1)H7(C6) 7s(100.00%)	0.717624518	-0.017080684 Hartree
57	BD(1)C6(H8) 6s(23.09%)p3.33(76.82%)d0.00(0.09%)	1.249991655	-0.270556150 Hartree
58	BD(1)H8(C6) 8s(100.00%)	0.743480387	-0.038864379 Hartree
59	RY(1)C1 s(2.50%)p36.72(91.95%)d2.21(5.55%)	0.003796866	0.883283215 Hartree
60	RY(2)C1 s(0.31%)p99.99(83.52%)d51.70(16.17%)	0.001562822	0.748884737 Hartree
61	RY(3)C1 s(2.05%)p42.55(87.33%)d5.17(10.62%)	0.000919554	0.664268059 Hartree
62	RY(4)C1 s(64.02%)p0.04(2.50%)d0.52(33.48%)	0.000352621	1.646948755 Hartree
63	RY(5)C1 s(8.93%)p0.12(1.09%)d10.08(89.98%)	0.000153956	1.779562248 Hartree
64	RY(6)C1 s(2.39%)p4.02(9.60%)d36.87(88.02%)	0.000089490	1.918253730 Hartree
65	RY(7)C1 s(17.48%)p0.48(8.45%)d4.24(74.08%)	0.000046207	2.190387203 Hartree
66	RY(8)C1 s(6.02%)p0.50(3.00%)d15.10(90.98%)	0.000012205	1.833075168 Hartree
67	RY(9)C1 s(34.13%)p0.26(8.89%)d1.67(56.98%)	0.000005176	1.847113726 Hartree
68	RY(10)C1 s(62.23%)p0.06(3.90%)d0.54(33.88%)	0.000000932	3.209962988 Hartree
69	RY(1)C2 s(2.59%)p35.48(92.01%)d2.08(5.40%)	0.003818156	0.735064601 Hartree
70	RY(2)C2 s(0.18%)p99.99(93.15%)d36.53(6.67%)	0.002717928	0.717935883 Hartree
71	RY(3)C2 s(7.13%)p9.36(66.73%)d3.67(26.14%)	0.000827711	0.923971513 Hartree
72	RY(4)C2 s(69.39%)p0.25(17.48%)d0.19(13.12%)	0.000476413	1.269201629 Hartree
73	RY(5)C2 s(2.40%)p0.98(2.35%)d39.75(95.26%)	0.000174273	1.714188301 Hartree
74	RY(6)C2 s(10.58%)p1.21(12.82%)d7.24(76.60%)	0.000146619	1.961097203 Hartree
75	RY(7)C2 s(14.79%)p0.26(3.88%)d5.50(81.33%)	0.000058880	2.144134070 Hartree
76	RY(8)C2 s(22.40%)p0.09(2.01%)d3.38(75.60%)	0.000014446	2.344483462 Hartree
77	RY(9)C2 s(16.83%)p0.15(2.50%)d4.79(80.67%)	0.000004468	2.119053543 Hartree
78	RY(10)C2 s(53.72%)p0.14(7.36%)d0.72(38.92%)	0.000002554	2.582617197 Hartree
79	RY(1)C3 s(0.26%)p99.99(92.41%)d28.20(7.33%)	0.004238270	0.783868211 Hartree
80	RY(2)C3 s(22.61%)p2.97(67.21%)d0.45(10.18%)	0.004026252	0.742731296 Hartree
81	RY(3)C3 s(4.82%)p16.27(78.36%)d3.49(16.82%)	0.002126624	0.718328902 Hartree
82	RY(4)C3 s(3.24%)p5.27(17.06%)d24.64(79.71%)	0.000996096	1.482486374 Hartree
83	RY(5)C3 s(28.59%)p0.29(8.35%)d2.21(63.06%)	0.000517582	1.418402455 Hartree
84	RY(6)C3 s(6.93%)p0.83(5.73%)d12.60(87.34%)	0.000338885	1.892545506 Hartree
85	RY(7)C3 s(37.10%)p0.24(8.73%)d1.46(54.17%)	0.000232115	1.818881770 Hartree
86	RY(8)C3 s(12.06%)p1.45(17.48%)d5.84(70.47%)	0.000040879	1.721463878 Hartree
87	RY(9)C3 s(2.76%)p1.91(5.27%)d33.30(91.97%)	0.000016694	1.771499330 Hartree
88	RY(10)C3 s(81.48%)p0.00(0.02%)d0.23(18.50%)	0.000002799	3.509762780 Hartree
89	RY(1)C4 s(9.50%)p8.54(81.13%)d0.99(9.37%)	0.004319222	0.681440527 Hartree
90	RY(2)C4 s(10.21%)p8.23(84.07%)d0.56(5.72%)	0.003955654	0.777457827 Hartree
91	RY(3)C4 s(5.57%)p12.94(72.10%)d4.01(22.33%)	0.001935783	0.807266950 Hartree
92	RY(4)C4 s(11.49%)p2.43(27.91%)d5.27(60.59%)	0.001019698	1.275769931 Hartree
93	RY(5)C4 s(35.85%)p0.19(6.69%)d1.60(57.46%)	0.000488599	1.418487178 Hartree
94	RY(6)C4 s(1.04%)p5.21(5.43%)d89.71(93.53%)	0.000347147	1.874449489 Hartree
95	RY(7)C4 s(28.53%)p0.23(6.45%)d2.28(65.01%)	0.000266725	1.774372391 Hartree
96	RY(8)C4 s(15.17%)p0.76(11.57%)d4.83(73.26%)	0.000024431	1.920256926 Hartree
97	RY(9)C4 s(9.31%)p0.55(5.11%)d9.19(85.58%)	0.000015086	1.939145119 Hartree
98	RY(10)C4 s(73.16%)p0.00(0.14%)d0.37(26.71%)	0.000002507	3.360345013 Hartree
99	RY(1)C5 s(2.40%)p39.23(93.96%)d1.52(3.64%)	0.004590149	0.711764405 Hartree
100	RY(2)C5 s(0.46%)p99.99(88.06%)d24.83(11.47%)	0.002086132	0.729266118 Hartree
101	RY(3)C5 s(1.03%)p80.49(82.66%)d15.88(16.31%)	0.000885312	0.721510727 Hartree
102	RY(4)C5 s(68.79%)p0.09(6.13%)d0.36(25.08%)	0.000368819	1.488108351 Hartree
103	RY(5)C5 s(4.72%)p1.09(5.17%)d19.07(90.11%)	0.000189199	1.681360086 Hartree
104	RY(6)C5 s(19.76%)p0.33(6.45%)d3.73(73.79%)	0.000114661	2.037899934 Hartree
105	RY(7)C5 s(14.01%)p0.35(4.87%)d5.79(81.12%)	0.000046603	2.172462970 Hartree
106	RY(8)C5 s(15.96%)p0.24(3.83%)d5.03(80.21%)	0.000009558	2.202490410 Hartree
107	RY(9)C5 s(16.84%)p0.49(8.28%)d4.44(74.87%)	0.000005881	1.759392930 Hartree
108	RY(10)C5 s(56.02%)p0.02(0.88%)d0.77(43.11%)	0.000001557	2.977902488 Hartree
109	RY(1)C6 s(2.18%)p42.31(92.40%)d2.48(5.42%)	0.004265653	0.898260743 Hartree
110	RY(2)C6 s(0.11%)p99.99(82.74%)d99.99(17.15%)	0.001552044	0.759353422 Hartree
111	RY(3)C6 s(1.40%)p63.93(89.45%)d6.54(9.15%)	0.000838174	0.648826449 Hartree
112	RY(4)C6 s(83.38%)p0.03(2.80%)d0.17(13.82%)	0.000334919	1.621402474 Hartree
113	RY(5)C6 s(2.50%)p0.96(2.39%)d38.12(95.12%)	0.000174082	1.710043741 Hartree
114	RY(6)C6 s(0.82%)p8.18(6.70%)d99.99(92.49%)	0.000094495	1.960808987 Hartree
115	RY(7)C6 s(23.69%)p0.52(12.23%)d2.71(64.08%)	0.000017404	2.257557555 Hartree
116	RY(8)C6 s(8.82%)p0.74(6.50%)d9.60(84.68%)	0.000015632	1.890875758 Hartree
117	RY(9)C6 s(20.36%)p0.02(0.42%)d3.89(79.22%)	0.000004711	1.992088722 Hartree
118	RY(10)C6 s(56.79%)p0.08(4.60%)d0.68(38.60%)	0.000000509	3.032060261 Hartree
119	RY(1)H7 s(100.00%)	0.000782996	0.504294906 Hartree
120	RY(1)H8 s(100.00%)	0.001330665	0.520882945 Hartree
121	RY(1)H9 s(100.00%)	0.001085245	0.492830962 Hartree
122	RY(1)H10 s(100.00%)	0.000898539	0.493174340 Hartree
123	RY(1)H11 s(100.00%)	0.000956291	0.377138754 Hartree
124	RY(1)Br12 s(22.91%)p1.27(29.00%)d2.10(48.09%)	0.002341683	0.313905003 Hartree
125	RY(2)Br12 s(0.00%)p1.00(35.75%)d1.80(64.25%)	0.001060915	0.336723514 Hartree
126	RY(3)Br12 s(1.08%)p48.90(52.62%)d43.03(46.31%)	0.000947385	0.435139135 Hartree
127	RY(4)Br12 s(28.72%)p0.37(10.49%)d2.12(60.79%)	0.000304863	0.733911469 Hartree
128	RY(5)Br12 s(0.45%)p1.78(0.80%)d99.99(98.75%)	0.000261006	0.428779363 Hartree
129	RY(6)Br12 s(2.26%)p9.57(21.61%)d33.73(76.13%)	0.000093830	1.513390531 Hartree
130	RY(7)Br12 s(32.45%)p1.54(50.08%)d0.54(17.47%)	0.000074217	0.395229104 Hartree
131	RY(8)Br12 s(93.89%)p0.06(5.21%)d0.01(0.90%)	0.000024563	5.146741838 Hartree
132	RY(9)Br12 s(5.60%)p8.16(45.73%)d8.69(48.67%)	0.000009000	0.708017315 Hartree
133	RY(10)Br12 s(15.02%)p3.21(48.26%)d2.44(36.72%)	0.000006964	1.191592648 Hartree
134	RY(11)Br12 s(97.86%)p0.01(1.09%)d0.01(1.05%)	0.000001338	40.030299776 Hartree
135	RY(12)Br12 s(99.76%)p0.00(0.15%)d0.00(0.09%)	0.000000194	36.415475810 Hartree
136	RY(1)H13 s(100.00%)	0.000987999	0.375864920 Hartree
137	RY(1)H14 s(100.00%)	0.001382135	0.511899778 Hartree
138	RY(1)H15 s(100.00%)	0.000885559	0.482531658 Hartree
139	RY(1)H16 s(100.00%)	0.001403538	0.533226262 Hartree
140	RY(1)H17 s(100.00%)	0.000869198	0.506551181 Hartree

Natural Bond Orbitals

Display Range		- / 140
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	402	1.999994091	-10.348842471 Hartree
2	CR(1)C2	403	1.999993899	-10.379456641 Hartree
3	CR(1)C3	404	1.999993816	-10.474043051 Hartree
4	CR(1)C4	405	1.999993899	-10.475857379 Hartree
5	CR(1)C5	406	1.999993966	-10.379382972 Hartree
6	CR(1)C6	407	1.999994049	-10.348525703 Hartree
7	CR(1)Br12	408	1.999999938	-50.789900997 Hartree
8	CR(2)Br12	409	2.000000000	-475.291210259 Hartree
9	CR(3)Br12	410	1.999862576	-27.936900642 Hartree
10	CR(4)Br12	411	1.999999746	-23.178531757 Hartree
11	CR(5)Br12	412	1.999975635	-40.205488315 Hartree
12	CR(6)Br12	413	1.999999917	-23.174357630 Hartree
13	CR(7)Br12	414	1.999990194	-40.203713468 Hartree
14	CR(8)Br12	415	1.999999830	-23.176029163 Hartree
15	CR(9)Br12	416	1.999991642	-40.204442514 Hartree
16	CR(10)Br12	417	1.999995871	-2.876971179 Hartree
17	CR(11)Br12	418	1.999990721	-2.878597726 Hartree
18	CR(12)Br12	419	1.999996914	-2.874713368 Hartree
19	CR(13)Br12	420	1.999996047	-2.876987041 Hartree
20	CR(14)Br12	421	1.999997474	-2.876480595 Hartree
21	LP(1)Br12	422	1.997062878	-0.929926191 Hartree
22	LP(2)Br12	423	1.984548832	-0.499526338 Hartree
23	BD(1)C1-C2	424, 425	1.983324066	-0.687583834 Hartree
24	BD(1)C1-C6	426, 427	1.985544866	-0.671240062 Hartree
25	BD(1)C1-H16	428, 429	1.980014650	-0.620028152 Hartree
26	BD(1)C1-H17	430, 431	1.977395766	-0.614869724 Hartree
27	BD(1)C2-C3	432, 433	1.986426694	-0.767706630 Hartree
28	BD(1)C2-H14	434, 435	1.928798835	-0.640719186 Hartree
29	BD(1)C2-H15	436, 437	1.967934637	-0.645191409 Hartree
30	BD(1)C3-C4	438, 439	1.987187431	-0.825791943 Hartree
31	BD(1)C3-Br12	440, 441	1.918145968	-0.614978410 Hartree
32	BD(1)C3-H13	442, 443	1.983358818	-0.723862797 Hartree
33	BD(1)C4-C5	444, 445	1.987206854	-0.764941879 Hartree
34	BD(1)C4-H11	446, 447	1.984192161	-0.724221833 Hartree
35	BD(1)C4-Br12	448, 449	1.919014098	-0.610072451 Hartree
36	BD(1)C5-C6	450, 451	1.983601778	-0.683620207 Hartree
37	BD(1)C5-H9	452, 453	1.957669649	-0.644862760 Hartree
38	BD(1)C5-H10	454, 455	1.949957603	-0.641447195 Hartree
39	BD(1)C6-H7	456, 457	1.979092505	-0.614384055 Hartree
40	BD(1)C6-H8	458, 459	1.981880268	-0.615957653 Hartree
41	BD*(1)C1-C2		0.013220659	0.211903176 Hartree
42	BD*(1)C1-C6		0.011419380	0.224826624 Hartree
43	BD*(1)C1-H16		0.014197577	0.301767893 Hartree
44	BD*(1)C1-H17		0.009086617	0.326696025 Hartree
45	BD*(1)C2-C3		0.020309230	0.211177252 Hartree
46	BD*(1)C2-H14		0.014499820	0.259806579 Hartree
47	BD*(1)C2-H15		0.010322365	0.296330880 Hartree
48	BD*(1)C3-C4		0.018451454	0.203270512 Hartree
49	BD*(1)C3-Br12		0.153489564	-0.242085561 Hartree
50	BD*(1)C3-H13		0.014202527	0.290907048 Hartree
51	BD*(1)C4-C5		0.019195812	0.201963509 Hartree
52	BD*(1)C4-H11		0.013181688	0.290826527 Hartree
53	BD*(1)C4-Br12		0.141779704	-0.245173879 Hartree
54	BD*(1)C5-C6		0.012917267	0.204721279 Hartree
55	BD*(1)C5-H9		0.011054672	0.285463224 Hartree
56	BD*(1)C5-H10		0.009531234	0.281991217 Hartree
57	BD*(1)C6-H7		0.008034128	0.327963401 Hartree
58	BD*(1)C6-H8		0.011591774	0.306537124 Hartree
59	RY(1)C1	460	0.003796866	0.883283215 Hartree
60	RY(2)C1	461	0.001562822	0.748884737 Hartree
61	RY(3)C1	462	0.000919554	0.664268059 Hartree
62	RY(4)C1	463	0.000352621	1.646948755 Hartree
63	RY(5)C1	464	0.000153956	1.779562248 Hartree
64	RY(6)C1	465	0.000089490	1.918253730 Hartree
65	RY(7)C1	466	0.000046207	2.190387203 Hartree
66	RY(8)C1	467	0.000012205	1.833075168 Hartree
67	RY(9)C1	468	0.000005176	1.847113726 Hartree
68	RY(10)C1	469	0.000000932	3.209962988 Hartree
69	RY(1)C2	470	0.003818156	0.735064601 Hartree
70	RY(2)C2	471	0.002717928	0.717935883 Hartree
71	RY(3)C2	472	0.000827711	0.923971513 Hartree
72	RY(4)C2	473	0.000476413	1.269201629 Hartree
73	RY(5)C2	474	0.000174273	1.714188301 Hartree
74	RY(6)C2	475	0.000146619	1.961097203 Hartree
75	RY(7)C2	476	0.000058880	2.144134070 Hartree
76	RY(8)C2	477	0.000014446	2.344483462 Hartree
77	RY(9)C2	478	0.000004468	2.119053543 Hartree
78	RY(10)C2	479	0.000002554	2.582617197 Hartree
79	RY(1)C3	480	0.004238270	0.783868211 Hartree
80	RY(2)C3	481	0.004026252	0.742731296 Hartree
81	RY(3)C3	482	0.002126624	0.718328902 Hartree
82	RY(4)C3	483	0.000996096	1.482486374 Hartree
83	RY(5)C3	484	0.000517582	1.418402455 Hartree
84	RY(6)C3	485	0.000338885	1.892545506 Hartree
85	RY(7)C3	486	0.000232115	1.818881770 Hartree
86	RY(8)C3	487	0.000040879	1.721463878 Hartree
87	RY(9)C3	488	0.000016694	1.771499330 Hartree
88	RY(10)C3	489	0.000002799	3.509762780 Hartree
89	RY(1)C4	490	0.004319222	0.681440527 Hartree
90	RY(2)C4	491	0.003955654	0.777457827 Hartree
91	RY(3)C4	492	0.001935783	0.807266950 Hartree
92	RY(4)C4	493	0.001019698	1.275769931 Hartree
93	RY(5)C4	494	0.000488599	1.418487178 Hartree
94	RY(6)C4	495	0.000347147	1.874449489 Hartree
95	RY(7)C4	496	0.000266725	1.774372391 Hartree
96	RY(8)C4	497	0.000024431	1.920256926 Hartree
97	RY(9)C4	498	0.000015086	1.939145119 Hartree
98	RY(10)C4	499	0.000002507	3.360345013 Hartree
99	RY(1)C5	500	0.004590149	0.711764405 Hartree
100	RY(2)C5	501	0.002086132	0.729266118 Hartree
101	RY(3)C5	502	0.000885312	0.721510727 Hartree
102	RY(4)C5	503	0.000368819	1.488108351 Hartree
103	RY(5)C5	504	0.000189199	1.681360086 Hartree
104	RY(6)C5	505	0.000114661	2.037899934 Hartree
105	RY(7)C5	506	0.000046603	2.172462970 Hartree
106	RY(8)C5	507	0.000009558	2.202490410 Hartree
107	RY(9)C5	508	0.000005881	1.759392930 Hartree
108	RY(10)C5	509	0.000001557	2.977902488 Hartree
109	RY(1)C6	510	0.004265653	0.898260743 Hartree
110	RY(2)C6	511	0.001552044	0.759353422 Hartree
111	RY(3)C6	512	0.000838174	0.648826449 Hartree
112	RY(4)C6	513	0.000334919	1.621402474 Hartree
113	RY(5)C6	514	0.000174082	1.710043741 Hartree
114	RY(6)C6	515	0.000094495	1.960808987 Hartree
115	RY(7)C6	516	0.000017404	2.257557555 Hartree
116	RY(8)C6	517	0.000015632	1.890875758 Hartree
117	RY(9)C6	518	0.000004711	1.992088722 Hartree
118	RY(10)C6	519	0.000000509	3.032060261 Hartree
119	RY(1)H7	520	0.000782996	0.504294906 Hartree
120	RY(1)H8	521	0.001330665	0.520882945 Hartree
121	RY(1)H9	522	0.001085245	0.492830962 Hartree
122	RY(1)H10	523	0.000898539	0.493174340 Hartree
123	RY(1)H11	524	0.000956291	0.377138754 Hartree
124	RY(1)Br12	525	0.002341683	0.313905003 Hartree
125	RY(2)Br12	526	0.001060915	0.336723514 Hartree
126	RY(3)Br12	527	0.000947385	0.435139135 Hartree
127	RY(4)Br12	528	0.000304863	0.733911469 Hartree
128	RY(5)Br12	529	0.000261006	0.428779363 Hartree
129	RY(6)Br12	530	0.000093830	1.513390531 Hartree
130	RY(7)Br12	531	0.000074217	0.395229104 Hartree
131	RY(8)Br12	532	0.000024563	5.146741838 Hartree
132	RY(9)Br12	533	0.000009000	0.708017315 Hartree
133	RY(10)Br12	534	0.000006964	1.191592648 Hartree
134	RY(11)Br12	535	0.000001338	40.030299776 Hartree
135	RY(12)Br12	536	0.000000194	36.415475810 Hartree
136	RY(1)H13	537	0.000987999	0.375864920 Hartree
137	RY(1)H14	538	0.001382135	0.511899778 Hartree
138	RY(1)H15	539	0.000885559	0.482531658 Hartree
139	RY(1)H16	540	0.001403538	0.533226262 Hartree
140	RY(1)H17	541	0.000869198	0.506551181 Hartree

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HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK

WebMO Job Summary

379092: C6H10Br(+1) cyclohexene bromonium, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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