WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8Br(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-2728.64413668 Hartree
Dipole Moment	7.4072 Debye
Server	batch (155233)
CPU time	38.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.1668892	0.27241810066
b	1.4638382	0.04882838647
c	1.2696508	0.04235099203

Atom	Symbol	Charge
1	C	-0.423069
2	C	0.316581
3	C	-0.547792
4	H	0.278363
5	H	0.239554
6	H	0.278363
7	C	-0.553072
8	H	0.270826
9	H	0.238844
10	H	0.270826
11	Br	0.043138
12	H	0.293719
13	H	0.293719

Display Range		- / 106
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-483.08360 Hartree
2	-	2	-62.04588 Hartree
3	-	2	-56.56689 Hartree
4	-	2	-56.56253 Hartree
5	-	2	-56.56248 Hartree
6	-	2	-10.52256 Hartree
7	-	2	-10.45613 Hartree
8	-	2	-10.40965 Hartree
9	-	2	-10.40518 Hartree
10	-	2	-8.75744 Hartree
11	-	2	-6.71258 Hartree
12	-	2	-6.69773 Hartree
13	-	2	-6.69768 Hartree
14	-	2	-2.82794 Hartree
15	-	2	-2.82380 Hartree
16	-	2	-2.82376 Hartree
17	-	2	-2.81190 Hartree
18	-	2	-2.81189 Hartree
19	-	2	-1.07972 Hartree
20	-	2	-0.98176 Hartree
21	-	2	-0.93577 Hartree
22	-	2	-0.88796 Hartree
23	-	2	-0.76093 Hartree
24	-	2	-0.69238 Hartree
25	-	2	-0.68896 Hartree
26	-	2	-0.66628 Hartree
27	-	2	-0.62686 Hartree
28	-	2	-0.60673 Hartree
29	-	2	-0.59798 Hartree
30	-	2	-0.59605 Hartree
31	-	2	-0.56761 Hartree
32	-	2	-0.45618 Hartree
33	-	2	-0.45250 Hartree
34	-	0	-0.32710 Hartree
35	-	0	-0.17924 Hartree
36	-	0	-0.09981 Hartree
37	-	0	-0.05906 Hartree
38	-	0	-0.05729 Hartree
39	-	0	-0.05021 Hartree
40	-	0	-0.05019 Hartree
41	-	0	-0.03930 Hartree
42	-	0	-0.03012 Hartree
43	-	0	0.00229 Hartree
44	-	0	0.00818 Hartree
45	-	0	0.08032 Hartree
46	-	0	0.08633 Hartree
47	-	0	0.13733 Hartree
48	-	0	0.24762 Hartree
49	-	0	0.24863 Hartree
50	-	0	0.26977 Hartree
51	-	0	0.29619 Hartree
52	-	0	0.30130 Hartree
53	-	0	0.30783 Hartree
54	-	0	0.34359 Hartree
55	-	0	0.34481 Hartree
56	-	0	0.34953 Hartree
57	-	0	0.36469 Hartree
58	-	0	0.39377 Hartree
59	-	0	0.42419 Hartree
60	-	0	0.46142 Hartree
61	-	0	0.48599 Hartree
62	-	0	0.50773 Hartree
63	-	0	0.55135 Hartree
64	-	0	0.56063 Hartree
65	-	0	0.60938 Hartree
66	-	0	0.62261 Hartree
67	-	0	0.63680 Hartree
68	-	0	0.65438 Hartree
69	-	0	0.66369 Hartree
70	-	0	0.70712 Hartree
71	-	0	0.71253 Hartree
72	-	0	0.73236 Hartree
73	-	0	0.74393 Hartree
74	-	0	0.76296 Hartree
75	-	0	0.77963 Hartree
76	-	0	0.82241 Hartree
77	-	0	1.09927 Hartree
78	-	0	1.14612 Hartree
79	-	0	1.18339 Hartree
80	-	0	1.23054 Hartree
81	-	0	1.23501 Hartree
82	-	0	1.41035 Hartree
83	-	0	1.52785 Hartree
84	-	0	1.59724 Hartree
85	-	0	1.61438 Hartree
86	-	0	1.66485 Hartree
87	-	0	1.76192 Hartree
88	-	0	1.77970 Hartree
89	-	0	1.84962 Hartree
90	-	0	1.86925 Hartree
91	-	0	1.88225 Hartree
92	-	0	1.98623 Hartree
93	-	0	2.01183 Hartree
94	-	0	2.10902 Hartree
95	-	0	2.13001 Hartree
96	-	0	2.14719 Hartree
97	-	0	2.16645 Hartree
98	-	0	2.33013 Hartree
99	-	0	2.53681 Hartree
100	-	0	2.55494 Hartree
101	-	0	3.84327 Hartree
102	-	0	4.02348 Hartree
103	-	0	4.03618 Hartree
104	-	0	4.20869 Hartree
105	-	0	8.44961 Hartree
106	-	0	72.95307 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.64342
2	C	0.43753
3	C	-0.77488
4	H	0.33895
5	H	0.29230
6	H	0.33895
7	C	-0.76505
8	H	0.32981
9	H	0.28865
10	H	0.32981
11	Br	0.13326
12	H	0.34705
13	H	0.34705

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996961	-10.456111491 Hartree
2	C1 Val(2s)	1.137335044	-0.480260944 Hartree
3	C1 Ryd(3s)	0.000878544	1.049365307 Hartree
4	C1 Ryd(4s)	0.000021939	3.968827737 Hartree
5	C1 Val(2p)	1.037220337	-0.336307547 Hartree
6	C1 Ryd(3p)	0.004980329	0.405379958 Hartree
7	C1 Val(2p)	1.153743740	-0.364173152 Hartree
8	C1 Ryd(3p)	0.004080182	0.474512342 Hartree
9	C1 Val(2p)	1.296722177	-0.360038282 Hartree
10	C1 Ryd(3p)	0.002326793	0.470411425 Hartree
11	C1 Ryd(3d)	0.001238166	1.823687137 Hartree
12	C1 Ryd(3d)	0.000553619	1.568877297 Hartree
13	C1 Ryd(3d)	0.001835998	1.902035209 Hartree
14	C1 Ryd(3d)	0.001316736	1.838054361 Hartree
15	C1 Ryd(3d)	0.001168868	1.769039075 Hartree
16	C2 Cor(1s)	1.999998257	-10.522542851 Hartree
17	C2 Val(2s)	0.973377956	-0.404779800 Hartree
18	C2 Ryd(3s)	0.000771952	1.074842998 Hartree
19	C2 Ryd(4s)	0.000025696	3.713461156 Hartree
20	C2 Val(2p)	1.061563846	-0.293346259 Hartree
21	C2 Ryd(3p)	0.002366362	0.601303374 Hartree
22	C2 Val(2p)	1.078939891	-0.286882215 Hartree
23	C2 Ryd(3p)	0.003292044	0.604773613 Hartree
24	C2 Val(2p)	0.437552747	-0.352921910 Hartree
25	C2 Ryd(3p)	0.000483265	0.413800001 Hartree
26	C2 Ryd(3d)	0.001088750	2.087026282 Hartree
27	C2 Ryd(3d)	0.000577756	1.632188798 Hartree
28	C2 Ryd(3d)	0.000712611	1.631161260 Hartree
29	C2 Ryd(3d)	0.001163487	2.074297143 Hartree
30	C2 Ryd(3d)	0.000559686	1.920635450 Hartree
31	C3 Cor(1s)	1.999997227	-10.405164574 Hartree
32	C3 Val(2s)	1.123490576	-0.417644058 Hartree
33	C3 Ryd(3s)	0.000419650	1.076959802 Hartree
34	C3 Ryd(4s)	0.000027919	4.005960294 Hartree
35	C3 Val(2p)	1.301105059	-0.316800396 Hartree
36	C3 Ryd(3p)	0.004543286	0.524450856 Hartree
37	C3 Val(2p)	1.085821465	-0.287048291 Hartree
38	C3 Ryd(3p)	0.001847838	0.335424892 Hartree
39	C3 Val(2p)	1.253061460	-0.328761465 Hartree
40	C3 Ryd(3p)	0.000184341	0.415873429 Hartree
41	C3 Ryd(3d)	0.000569185	1.818060114 Hartree
42	C3 Ryd(3d)	0.001359632	1.746795007 Hartree
43	C3 Ryd(3d)	0.000226137	1.757016122 Hartree
44	C3 Ryd(3d)	0.001246129	2.003611857 Hartree
45	C3 Ryd(3d)	0.000979639	1.854298636 Hartree
46	H4 Val(1s)	0.660095442	-0.099165171 Hartree
47	H4 Ryd(2s)	0.000954863	0.496282114 Hartree
48	H5 Val(1s)	0.707133934	-0.073540784 Hartree
49	H5 Ryd(2s)	0.000563746	0.467742008 Hartree
50	H6 Val(1s)	0.660095442	-0.099165171 Hartree
51	H6 Ryd(2s)	0.000954863	0.496282114 Hartree
52	C7 Cor(1s)	1.999997240	-10.409631409 Hartree
53	C7 Val(2s)	1.124716179	-0.422500667 Hartree
54	C7 Ryd(3s)	0.000393347	1.065899306 Hartree
55	C7 Ryd(4s)	0.000026240	4.005201334 Hartree
56	C7 Val(2p)	1.176175721	-0.307146590 Hartree
57	C7 Ryd(3p)	0.002591372	0.391794084 Hartree
58	C7 Val(2p)	1.193404290	-0.301566614 Hartree
59	C7 Ryd(3p)	0.002777634	0.433831187 Hartree
60	C7 Val(2p)	1.260494336	-0.329270324 Hartree
61	C7 Ryd(3p)	0.000167719	0.416753464 Hartree
62	C7 Ryd(3d)	0.001217118	1.963253534 Hartree
63	C7 Ryd(3d)	0.001015884	1.917232145 Hartree
64	C7 Ryd(3d)	0.000532032	1.578699709 Hartree
65	C7 Ryd(3d)	0.000534255	1.841423014 Hartree
66	C7 Ryd(3d)	0.001004526	1.852400223 Hartree
67	H8 Val(1s)	0.669790636	-0.099358329 Hartree
68	H8 Ryd(2s)	0.000399643	0.474606944 Hartree
69	H9 Val(1s)	0.710762662	-0.080679118 Hartree
70	H9 Ryd(2s)	0.000591082	0.469219508 Hartree
71	H10 Val(1s)	0.669790636	-0.099358329 Hartree
72	H10 Ryd(2s)	0.000399643	0.474606944 Hartree
73	Br11 Cor(2s)	1.999999916	-51.102089617 Hartree
74	Br11 Cor(1s)	2.000000000	-475.145874871 Hartree
75	Br11 Cor(3s)	1.999928002	-27.611848430 Hartree
76	Br11 Val(4s)	1.886994705	-0.880111228 Hartree
77	Br11 Ryd(5s)	0.002200356	0.387777759 Hartree
78	Br11 Ryd(6s)	0.000009109	2.294020836 Hartree
79	Br11 Ryd(7s)	0.000000951	24.995160801 Hartree
80	Br11 Ryd(8s)	0.000000218	55.368960808 Hartree
81	Br11 Cor(2p)	1.999999801	-23.615681519 Hartree
82	Br11 Cor(3p)	1.999984152	-39.653862468 Hartree
83	Br11 Val(4p)	1.514049423	-0.425130243 Hartree
84	Br11 Ryd(5p)	0.001975910	0.472122528 Hartree
85	Br11 Cor(2p)	1.999999813	-23.615574996 Hartree
86	Br11 Cor(3p)	1.999989729	-39.653824881 Hartree
87	Br11 Val(4p)	1.498784869	-0.420898355 Hartree
88	Br11 Ryd(5p)	0.002195562	0.391577067 Hartree
89	Br11 Cor(2p)	1.999999946	-23.609118980 Hartree
90	Br11 Cor(3p)	1.999996746	-39.650961005 Hartree
91	Br11 Val(4p)	1.949876881	-0.451045639 Hartree
92	Br11 Ryd(5p)	0.001148200	0.384815393 Hartree
93	Br11 Cor(3d)	1.999988995	-2.823913762 Hartree
94	Br11 Ryd(4d)	0.004443197	0.677909165 Hartree
95	Br11 Cor(3d)	1.999997490	-2.817901091 Hartree
96	Br11 Ryd(4d)	0.001137560	0.407043638 Hartree
97	Br11 Cor(3d)	1.999997975	-2.817808293 Hartree
98	Br11 Ryd(4d)	0.000662357	0.405558597 Hartree
99	Br11 Cor(3d)	1.999996395	-2.823782371 Hartree
100	Br11 Ryd(4d)	0.001761139	0.491292723 Hartree
101	Br11 Cor(3d)	1.999994356	-2.815917953 Hartree
102	Br11 Ryd(4d)	0.001625410	0.476015442 Hartree
103	H12 Val(1s)	0.651927055	-0.097018198 Hartree
104	H12 Ryd(2s)	0.001026480	0.447115449 Hartree
105	H13 Val(1s)	0.651927055	-0.097018198 Hartree
106	H13 Ryd(2s)	0.001026480	0.447115449 Hartree

Display Range		- / 106
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996961	-10.456111491 Hartree
2	CR(1)C2 s(100.00%)	1.999998257	-10.522542851 Hartree
3	CR(1)C3 s(100.00%)	1.999997227	-10.405164574 Hartree
4	CR(1)C7 s(100.00%)	1.999997240	-10.409631409 Hartree
5	CR(1)Br11 s(100.00%)	1.999999916	-51.102089617 Hartree
6	CR(2)Br11 s(100.00%)	2.000000000	-475.145874871 Hartree
7	CR(3)Br11 s(100.00%)	1.999928002	-27.611848430 Hartree
8	CR(4)Br11 s(0.00%)p1.00(100.00%)	1.999999801	-23.615681519 Hartree
9	CR(5)Br11 s(0.00%)p1.00(100.00%)	1.999984152	-39.653862468 Hartree
10	CR(6)Br11 s(0.00%)p1.00(100.00%)	1.999999813	-23.615574996 Hartree
11	CR(7)Br11 s(0.00%)p1.00(100.00%)	1.999989729	-39.653824881 Hartree
12	CR(8)Br11 s(0.00%)p1.00(100.00%)	1.999999946	-23.609118980 Hartree
13	CR(9)Br11 s(0.00%)p1.00(100.00%)	1.999996746	-39.650961005 Hartree
14	CR(10)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999988995	-2.823913762 Hartree
15	CR(11)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997490	-2.817901091 Hartree
16	CR(12)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997975	-2.817808293 Hartree
17	CR(13)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996395	-2.823782371 Hartree
18	CR(14)Br11 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994356	-2.815917953 Hartree
19	LP(1)Br11 s(89.48%)p0.12(10.52%)d0.00(0.00%)	1.996446320	-0.857621260 Hartree
20	LP(2)Br11 s(0.10%)p99.99(99.83%)d0.67(0.07%)	1.962659793	-0.452311402 Hartree
21	LP(3)Br11 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.951677058	-0.451212297 Hartree
22	BD(1)C1(C2) 1s(30.71%)p2.25(69.20%)d0.00(0.08%)	0.995189580	-0.315140392 Hartree
23	BD(1)C2(C1) 2s(32.55%)p2.07(67.39%)d0.00(0.06%)	1.028969706	-0.329880633 Hartree
24	BD(1)C1(Br11) 1s(19.75%)p4.06(80.13%)d0.01(0.11%)	1.052727283	-0.433458804 Hartree
25	BD(1)Br11(C1) 11s(10.57%)p8.40(88.80%)d0.06(0.63%)	0.953718095	-0.402038740 Hartree
26	BD(1)C1(H12) 1s(24.78%)p3.03(75.13%)d0.00(0.09%)	1.291715673	-0.386675753 Hartree
27	BD(1)H12(C1) 12s(100.00%)	0.651920134	-0.095080436 Hartree
28	BD(1)C1(H13) 1s(24.78%)p3.03(75.13%)d0.00(0.09%)	1.291715673	-0.386675753 Hartree
29	BD(1)H13(C1) 13s(100.00%)	0.651920134	-0.095080436 Hartree
30	BD(1)C2(C3) 2s(33.95%)p1.94(65.99%)d0.00(0.05%)	1.043763941	-0.320952837 Hartree
31	BD(1)C3(C2) 3s(28.34%)p2.53(71.58%)d0.00(0.08%)	0.960366874	-0.276385285 Hartree
32	BD(1)C2(C7) 2s(33.44%)p1.99(66.50%)d0.00(0.05%)	1.042795202	-0.326883197 Hartree
33	BD(1)C7(C2) 7s(28.10%)p2.56(71.82%)d0.00(0.08%)	0.955629353	-0.284135369 Hartree
34	BD(1)C3(H4) 3s(22.36%)p3.47(77.55%)d0.00(0.09%)	1.261301673	-0.354507159 Hartree
35	BD(1)H4(C3) 4s(100.00%)	0.660092400	-0.097923008 Hartree
36	BD(1)C3(H5) 3s(26.92%)p2.71(73.00%)d0.00(0.08%)	1.287617164	-0.343854922 Hartree
37	BD(1)H5(C3) 5s(100.00%)	0.707132970	-0.072855641 Hartree
38	BD(1)C3(H6) 3s(22.36%)p3.47(77.55%)d0.00(0.09%)	1.261301673	-0.354507159 Hartree
39	BD(1)H6(C3) 6s(100.00%)	0.660092400	-0.097923008 Hartree
40	BD(1)C7(H8) 7s(22.71%)p3.40(77.21%)d0.00(0.09%)	1.261461459	-0.354644214 Hartree
41	BD(1)H8(C7) 8s(100.00%)	0.669790395	-0.099009591 Hartree
42	BD(1)C7(H9) 7s(26.47%)p2.77(73.45%)d0.00(0.08%)	1.282972452	-0.346809991 Hartree
43	BD(1)H9(C7) 9s(100.00%)	0.710762046	-0.080134814 Hartree
44	BD(1)C7(H10) 7s(22.71%)p3.40(77.21%)d0.00(0.09%)	1.261461459	-0.354644214 Hartree
45	BD(1)H10(C7) 10s(100.00%)	0.669790395	-0.099009591 Hartree
46	RY(1)C1 s(5.38%)p14.82(79.73%)d2.77(14.89%)	0.437687297	-0.350604847 Hartree
47	RY(2)C1 s(1.37%)p66.92(91.98%)d4.83(6.64%)	0.004829125	0.572301343 Hartree
48	RY(3)C1 s(0.00%)p1.00(70.70%)d0.41(29.30%)	0.003471460	0.640116877 Hartree
49	RY(4)C1 s(51.88%)p0.20(10.46%)d0.73(37.65%)	0.003263658	0.716064532 Hartree
50	RY(5)C1 s(0.00%)p1.00(2.40%)d40.75(97.60%)	0.000268775	1.306857288 Hartree
51	RY(6)C1 s(26.09%)p0.28(7.28%)d2.55(66.63%)	0.000089828	1.903224527 Hartree
52	RY(7)C1 s(19.22%)p0.50(9.63%)d3.70(71.16%)	0.000086180	1.804629077 Hartree
53	RY(8)C1 s(85.65%)p0.00(0.26%)d0.16(14.09%)	0.000057129	1.426666704 Hartree
54	RY(9)C1 s(0.00%)p1.00(27.02%)d2.70(72.98%)	0.000005534	3.522720251 Hartree
55	RY(10)C1 s(10.38%)p0.09(0.94%)d8.54(88.68%)	0.000001744	1.317172169 Hartree
56	RY(1)C2 s(1.14%)p85.11(97.01%)d1.62(1.85%)	0.000000829	2.041607858 Hartree
57	RY(2)C2 s(0.44%)p99.99(95.11%)d10.19(4.45%)	0.003447657	0.654525384 Hartree
58	RY(3)C2 s(84.16%)p0.00(0.29%)d0.18(15.55%)	0.002287914	0.708893620 Hartree
59	RY(4)C2 s(0.00%)p1.00(6.08%)d15.45(93.92%)	0.000774582	1.263756372 Hartree
60	RY(5)C2 s(0.00%)p1.00(10.37%)d8.64(89.63%)	0.000732425	1.557840087 Hartree
61	RY(6)C2 s(0.88%)p5.28(4.64%)d99.99(94.48%)	0.000619388	1.498256585 Hartree
62	RY(7)C2 s(13.21%)p0.22(2.85%)d6.36(83.94%)	0.000590392	1.966339503 Hartree
63	RY(8)C2 s(0.00%)p1.00(83.55%)d0.20(16.45%)	0.000486492	1.954916708 Hartree
64	RY(9)C2 s(60.99%)p0.00(0.14%)d0.64(38.87%)	0.000287268	0.618736324 Hartree
65	RY(10)C2 s(39.25%)p0.00(0.07%)d1.55(60.69%)	0.000027236	2.729482762 Hartree
66	RY(1)C3 s(0.07%)p99.99(95.86%)d58.34(4.07%)	0.000006548	2.791134060 Hartree
67	RY(2)C3 s(19.15%)p3.86(73.95%)d0.36(6.90%)	0.003572125	0.577784939 Hartree
68	RY(3)C3 s(0.00%)p1.00(74.45%)d0.34(25.55%)	0.000310230	0.601217633 Hartree
69	RY(4)C3 s(33.95%)p0.11(3.69%)d1.84(62.36%)	0.000217816	0.817944954 Hartree
70	RY(5)C3 s(29.66%)p0.76(22.58%)d1.61(47.75%)	0.000129297	1.821916119 Hartree
71	RY(6)C3 s(0.00%)p1.00(24.95%)d3.01(75.05%)	0.000032843	1.536490069 Hartree
72	RY(7)C3 s(0.00%)p1.00(0.72%)d99.99(99.28%)	0.000017431	1.456720461 Hartree
73	RY(8)C3 s(18.71%)p0.09(1.60%)d4.26(79.69%)	0.000008220	1.640833405 Hartree
74	RY(9)C3 s(32.21%)p0.06(1.88%)d2.05(65.91%)	0.000004200	1.672834976 Hartree
75	RY(10)C3 s(66.27%)p0.01(0.64%)d0.50(33.09%)	0.000002465	2.101513549 Hartree
76	RY(1)H4 s(100.00%)	0.000000304	3.290195219 Hartree
77	RY(1)H5 s(100.00%)	0.000957906	0.495039951 Hartree
78	RY(1)H6 s(100.00%)	0.000564710	0.467056865 Hartree
79	RY(1)C7 s(0.57%)p99.99(93.15%)d11.02(6.28%)	0.000957906	0.495039951 Hartree
80	RY(2)C7 s(42.77%)p1.18(50.37%)d0.16(6.86%)	0.002929550	0.588267905 Hartree
81	RY(3)C7 s(0.00%)p1.00(64.88%)d0.54(35.12%)	0.000286465	0.838577386 Hartree
82	RY(4)C7 s(34.35%)p1.22(41.95%)d0.69(23.70%)	0.000188157	0.907294562 Hartree
83	RY(5)C7 s(0.00%)p1.00(29.74%)d2.36(70.26%)	0.000048651	1.337040445 Hartree
84	RY(6)C7 s(19.70%)p0.48(9.38%)d3.60(70.93%)	0.000047397	1.380999657 Hartree
85	RY(7)C7 s(25.94%)p0.10(2.66%)d2.75(71.40%)	0.000017531	1.610434718 Hartree
86	RY(8)C7 s(18.25%)p0.06(1.09%)d4.42(80.66%)	0.000005444	2.057443281 Hartree
87	RY(9)C7 s(58.44%)p0.03(1.60%)d0.68(39.96%)	0.000001811	1.949223067 Hartree
88	RY(10)C7 s(0.00%)p1.00(5.49%)d17.21(94.51%)	0.000000195	3.156831044 Hartree
89	RY(1)H8 s(100.00%)	0.000000728	1.620125529 Hartree
90	RY(1)H9 s(100.00%)	0.000399884	0.474258205 Hartree
91	RY(1)H10 s(100.00%)	0.000591697	0.468675204 Hartree
92	RY(1)Br11 s(0.00%)p1.00(63.73%)d0.57(36.27%)	0.000399884	0.474258205 Hartree
93	RY(2)Br11 s(0.44%)p99.99(48.60%)d99.99(50.96%)	0.001101436	0.347126081 Hartree
94	RY(3)Br11 s(36.26%)p1.31(47.56%)d0.45(16.18%)	0.000907592	0.360377987 Hartree
95	RY(4)Br11 s(9.19%)p1.13(10.37%)d8.76(80.44%)	0.000214290	0.333911524 Hartree
96	RY(5)Br11 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000050567	1.379667852 Hartree
97	RY(6)Br11 s(28.89%)p1.41(40.69%)d1.05(30.42%)	0.000046347	0.329024923 Hartree
98	RY(7)Br11 s(47.63%)p0.75(35.87%)d0.35(16.51%)	0.000021474	0.713287338 Hartree
99	RY(8)Br11 s(11.61%)p0.20(2.27%)d7.42(86.12%)	0.000011532	0.720895706 Hartree
100	RY(9)Br11 s(67.47%)p0.23(15.28%)d0.26(17.26%)	0.000006936	0.639158310 Hartree
101	RY(10)Br11 s(98.87%)p0.00(0.18%)d0.01(0.95%)	0.000003737	1.126945778 Hartree
102	RY(11)Br11 s(0.00%)p1.00(36.23%)d1.76(63.77%)	0.000000434	16.262307345 Hartree
103	RY(12)Br11 s(99.49%)p0.00(0.04%)d0.00(0.47%)	0.000000157	0.521433283 Hartree
104	RY(1)H12 s(100.00%)	0.000000079	64.004116867 Hartree
105	RY(1)H13 s(100.00%)	0.001033402	0.445177688 Hartree
106		0.001033402	0.445177688 Hartree

Display Range		- / 106
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	107	1.999996961	-10.456111491 Hartree
2	CR(1)C2	108	1.999998257	-10.522542851 Hartree
3	CR(1)C3	109	1.999997227	-10.405164574 Hartree
4	CR(1)C7	110	1.999997240	-10.409631409 Hartree
5	CR(1)Br11	111	1.999999916	-51.102089617 Hartree
6	CR(2)Br11	112	2.000000000	-475.145874871 Hartree
7	CR(3)Br11	113	1.999928002	-27.611848430 Hartree
8	CR(4)Br11	114	1.999999801	-23.615681519 Hartree
9	CR(5)Br11	115	1.999984152	-39.653862468 Hartree
10	CR(6)Br11	116	1.999999813	-23.615574996 Hartree
11	CR(7)Br11	117	1.999989729	-39.653824881 Hartree
12	CR(8)Br11	118	1.999999946	-23.609118980 Hartree
13	CR(9)Br11	119	1.999996746	-39.650961005 Hartree
14	CR(10)Br11	120	1.999988995	-2.823913762 Hartree
15	CR(11)Br11	121	1.999997490	-2.817901091 Hartree
16	CR(12)Br11	122	1.999997975	-2.817808293 Hartree
17	CR(13)Br11	123	1.999996395	-2.823782371 Hartree
18	CR(14)Br11	124	1.999994356	-2.815917953 Hartree
19	LP(1)Br11	125	1.996446320	-0.857621260 Hartree
20	LP(2)Br11	126	1.962659793	-0.452311402 Hartree
21	LP(3)Br11	127	1.951677058	-0.451212297 Hartree
22	BD(1)C1-C2	128, 129	1.989151936	-0.836080337 Hartree
23	BD(1)C1-Br11	130, 131	1.991464350	-0.719170402 Hartree
24	BD(1)C1-H12	132, 133	1.930477455	-0.710073273 Hartree
25	BD(1)C1-H13	134, 135	1.930477455	-0.710073273 Hartree
26	BD(1)C2-C3	136, 137	1.988433496	-0.822470506 Hartree
27	BD(1)C2-C7	138, 139	1.982525338	-0.816607355 Hartree
28	BD(1)C3-H4	140, 141	1.913774047	-0.677700240 Hartree
29	BD(1)C3-H5	142, 143	1.987728332	-0.686615202 Hartree
30	BD(1)C3-H6	144, 145	1.913774047	-0.677700240 Hartree
31	BD(1)C7-H8	146, 147	1.926371487	-0.682963190 Hartree
32	BD(1)C7-H9	148, 149	1.988215671	-0.689639156 Hartree
33	BD(1)C7-H10	150, 151	1.926371487	-0.682963190 Hartree
34	LV(1)C2	150, 151	0.437687297	-0.350604847 Hartree
35	BD*(1)C1-C2		0.035007350	0.191059312 Hartree
36	BD*(1)C1-Br11		0.014981028	-0.116327143 Hartree
37	BD*(1)C1-H12		0.013158352	0.228317083 Hartree
38	BD*(1)C1-H13		0.013158352	0.228317083 Hartree
39	BD*(1)C2-C3		0.015697319	0.225132384 Hartree
40	BD*(1)C2-C7		0.015899216	0.205588789 Hartree
41	BD*(1)C3-H4		0.007620026	0.225270073 Hartree
42	BD*(1)C3-H5		0.007021803	0.269904639 Hartree
43	BD*(1)C3-H6		0.007620026	0.225270073 Hartree
44	BD*(1)C7-H8		0.004880367	0.229309385 Hartree
45	BD*(1)C7-H9		0.005518827	0.262694352 Hartree
46	BD*(1)C7-H10		0.004880367	0.229309385 Hartree
47	RY(1)C1	152	0.004829125	0.572301343 Hartree
48	RY(2)C1	153	0.003471460	0.640116877 Hartree
49	RY(3)C1	154	0.003263658	0.716064532 Hartree
50	RY(4)C1	155	0.000268775	1.306857288 Hartree
51	RY(5)C1	156	0.000089828	1.903224527 Hartree
52	RY(6)C1	157	0.000086180	1.804629077 Hartree
53	RY(7)C1	158	0.000057129	1.426666704 Hartree
54	RY(8)C1	159	0.000005534	3.522720251 Hartree
55	RY(9)C1	160	0.000001744	1.317172169 Hartree
56	RY(10)C1	161	0.000000829	2.041607858 Hartree
57	RY(1)C2	162	0.003447657	0.654525384 Hartree
58	RY(2)C2	163	0.002287914	0.708893620 Hartree
59	RY(3)C2	164	0.000774582	1.263756372 Hartree
60	RY(4)C2	165	0.000732425	1.557840087 Hartree
61	RY(5)C2	166	0.000619388	1.498256585 Hartree
62	RY(6)C2	167	0.000590392	1.966339503 Hartree
63	RY(7)C2	168	0.000486492	1.954916708 Hartree
64	RY(8)C2	169	0.000287268	0.618736324 Hartree
65	RY(9)C2	170	0.000027236	2.729482762 Hartree
66	RY(10)C2	171	0.000006548	2.791134060 Hartree
67	RY(1)C3	172	0.003572125	0.577784939 Hartree
68	RY(2)C3	173	0.000310230	0.601217633 Hartree
69	RY(3)C3	174	0.000217816	0.817944954 Hartree
70	RY(4)C3	175	0.000129297	1.821916119 Hartree
71	RY(5)C3	176	0.000032843	1.536490069 Hartree
72	RY(6)C3	177	0.000017431	1.456720461 Hartree
73	RY(7)C3	178	0.000008220	1.640833405 Hartree
74	RY(8)C3	179	0.000004200	1.672834976 Hartree
75	RY(9)C3	180	0.000002465	2.101513549 Hartree
76	RY(10)C3	181	0.000000304	3.290195219 Hartree
77	RY(1)H4	182	0.000957906	0.495039951 Hartree
78	RY(1)H5	183	0.000564710	0.467056865 Hartree
79	RY(1)H6	184	0.000957906	0.495039951 Hartree
80	RY(1)C7	185	0.002929550	0.588267905 Hartree
81	RY(2)C7	186	0.000286465	0.838577386 Hartree
82	RY(3)C7	187	0.000188157	0.907294562 Hartree
83	RY(4)C7	188	0.000048651	1.337040445 Hartree
84	RY(5)C7	189	0.000047397	1.380999657 Hartree
85	RY(6)C7	190	0.000017531	1.610434718 Hartree
86	RY(7)C7	191	0.000005444	2.057443281 Hartree
87	RY(8)C7	192	0.000001811	1.949223067 Hartree
88	RY(9)C7	193	0.000000195	3.156831044 Hartree
89	RY(10)C7	194	0.000000728	1.620125529 Hartree
90	RY(1)H8	195	0.000399884	0.474258205 Hartree
91	RY(1)H9	196	0.000591697	0.468675204 Hartree
92	RY(1)H10	197	0.000399884	0.474258205 Hartree
93	RY(1)Br11	198	0.001101436	0.347126081 Hartree
94	RY(2)Br11	199	0.000907592	0.360377987 Hartree
95	RY(3)Br11	200	0.000214290	0.333911524 Hartree
96	RY(4)Br11	201	0.000050567	1.379667852 Hartree
97	RY(5)Br11	202	0.000046347	0.329024923 Hartree
98	RY(6)Br11	203	0.000021474	0.713287338 Hartree
99	RY(7)Br11	204	0.000011532	0.720895706 Hartree
100	RY(8)Br11	205	0.000006936	0.639158310 Hartree
101	RY(9)Br11	206	0.000003737	1.126945778 Hartree
102	RY(10)Br11	207	0.000000434	16.262307345 Hartree
103	RY(11)Br11	208	0.000000157	0.521433283 Hartree
104	RY(12)Br11	209	0.000000079	64.004116867 Hartree
105	RY(1)H12	210	0.001033402	0.445177688 Hartree
106	RY(1)H13	211	0.001033402	0.445177688 Hartree

THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE