WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8Br(1+)
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-2728.65417075 Hartree
Dipole Moment	3.5761 Debye
Server	batch (546355)
CPU time	62.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.4592243	0.11538730237
b	2.9484574	0.09834995249
c	1.7229146	0.05747024497

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	-	2	-	-483.15115 Ha
2	-	2	-	-62.11298 Ha
3	-	2	-	-56.63339 Ha
4	-	2	-	-56.63018 Ha
5	-	2	-	-56.62866 Ha
6	-	2	-	-10.48518 Ha
7	-	2	-	-10.48484 Ha
8	-	2	-	-10.38235 Ha
9	-	2	-	-10.38235 Ha
10	-	2	-	-8.82392 Ha
11	-	2	-	-6.77802 Ha
12	-	2	-	-6.76701 Ha
13	-	2	-	-6.76182 Ha
14	-	2	-	-2.89386 Ha
15	-	2	-	-2.8918 Ha
16	-	2	-	-2.88763 Ha
17	-	2	-	-2.87886 Ha
18	-	2	-	-2.87848 Ha
19	-	2	-	-1.09677 Ha
20	-	2	-	-0.95578 Ha
21	-	2	-	-0.95313 Ha
22	-	2	-	-0.85454 Ha
23	-	2	-	-0.79665 Ha
24	-	2	-	-0.68065 Ha
25	-	2	-	-0.67135 Ha
26	-	2	-	-0.64433 Ha
27	-	2	-	-0.61386 Ha
28	-	2	-	-0.5903 Ha
29	-	2	-	-0.58432 Ha
30	-	2	-	-0.57607 Ha
31	-	2	-	-0.54405 Ha
32	-	2	-	-0.52553 Ha
33	-	2	-	-0.50365 Ha
34	-	0	-	-0.27097 Ha
35	-	0	-	-0.24555 Ha
36	-	0	-	-0.08104 Ha
37	-	0	-	-0.08061 Ha
38	-	0	-	-0.05528 Ha
39	-	0	-	-0.03132 Ha
40	-	0	-	-0.02387 Ha
41	-	0	-	-0.01036 Ha
42	-	0	-	-0.00432 Ha
43	-	0	-	0.00475 Ha
44	-	0	-	0.0115 Ha
45	-	0	-	0.07856 Ha
46	-	0	-	0.09711 Ha
47	-	0	-	0.11605 Ha
48	-	0	-	0.19531 Ha
49	-	0	-	0.21389 Ha
50	-	0	-	0.22186 Ha
51	-	0	-	0.2405 Ha
52	-	0	-	0.26871 Ha
53	-	0	-	0.28526 Ha
54	-	0	-	0.29336 Ha
55	-	0	-	0.31665 Ha
56	-	0	-	0.32367 Ha
57	-	0	-	0.33271 Ha
58	-	0	-	0.39564 Ha
59	-	0	-	0.46319 Ha
60	-	0	-	0.46699 Ha
61	-	0	-	0.51081 Ha
62	-	0	-	0.52694 Ha
63	-	0	-	0.54932 Ha
64	-	0	-	0.60795 Ha
65	-	0	-	0.61719 Ha
66	-	0	-	0.62343 Ha
67	-	0	-	0.66969 Ha
68	-	0	-	0.67783 Ha
69	-	0	-	0.70827 Ha
70	-	0	-	0.71881 Ha
71	-	0	-	0.72231 Ha
72	-	0	-	0.74907 Ha
73	-	0	-	0.77275 Ha
74	-	0	-	0.77351 Ha
75	-	0	-	0.84908 Ha
76	-	0	-	1.00051 Ha
77	-	0	-	1.06089 Ha
78	-	0	-	1.11286 Ha
79	-	0	-	1.24245 Ha
80	-	0	-	1.28383 Ha
81	-	0	-	1.3033 Ha
82	-	0	-	1.36442 Ha
83	-	0	-	1.48088 Ha
84	-	0	-	1.56769 Ha
85	-	0	-	1.66554 Ha
86	-	0	-	1.6873 Ha
87	-	0	-	1.70524 Ha
88	-	0	-	1.7538 Ha
89	-	0	-	1.75874 Ha
90	-	0	-	1.91573 Ha
91	-	0	-	1.96598 Ha
92	-	0	-	2.0124 Ha
93	-	0	-	2.03804 Ha
94	-	0	-	2.08469 Ha
95	-	0	-	2.1079 Ha
96	-	0	-	2.16349 Ha
97	-	0	-	2.19782 Ha
98	-	0	-	2.40092 Ha
99	-	0	-	2.48114 Ha
100	-	0	-	2.55731 Ha
101	-	0	-	3.91614 Ha
102	-	0	-	4.00706 Ha
103	-	0	-	4.18702 Ha
104	-	0	-	4.23219 Ha
105	-	0	-	8.41791 Ha
106	-	0	-	73.42588 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.73333
2	C	-0.13072
3	C	-0.13072
4	C	-0.73333
5	H	0.29603
6	H	0.30341
7	H	0.27579
8	Br	0.36538
9	H	0.30613
10	H	0.30613
11	H	0.30341
12	H	0.27579
13	H	0.29603

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999994254	-	-10.382313470 Hartree
2	C1 Val(2s)	1.120136907	-	-0.393368816 Hartree
3	C1 Ryd(3s)	0.000708719	-	1.051014158 Hartree
4	C1 Ryd(4s)	0.000021653	-	4.052517925 Hartree
5	C1 Val(2p)	1.129032550	-	-0.265590315 Hartree
6	C1 Ryd(3p)	0.002439277	-	0.407206462 Hartree
7	C1 Val(2p)	1.220340635	-	-0.279808629 Hartree
8	C1 Ryd(3p)	0.003906181	-	0.445137830 Hartree
9	C1 Val(2p)	1.250777264	-	-0.292543645 Hartree
10	C1 Ryd(3p)	0.001749774	-	0.440321567 Hartree
11	C1 Ryd(3d)	0.001105316	-	1.955788366 Hartree
12	C1 Ryd(3d)	0.000324104	-	1.652055774 Hartree
13	C1 Ryd(3d)	0.000698544	-	1.802686352 Hartree
14	C1 Ryd(3d)	0.000646075	-	1.852798928 Hartree
15	C1 Ryd(3d)	0.001444968	-	1.971235574 Hartree
16	C2 Cor(1s)	1.999993958	-	-10.484968072 Hartree
17	C2 Val(2s)	1.060989491	-	-0.443898103 Hartree
18	C2 Ryd(3s)	0.002524560	-	0.913234782 Hartree
19	C2 Ryd(4s)	0.000050755	-	4.084329035 Hartree
20	C2 Val(2p)	1.231396951	-	-0.320427964 Hartree
21	C2 Ryd(3p)	0.004686428	-	0.673818052 Hartree
22	C2 Val(2p)	1.081535603	-	-0.299870477 Hartree
23	C2 Ryd(3p)	0.003362168	-	0.449333227 Hartree
24	C2 Val(2p)	0.736480552	-	-0.371269740 Hartree
25	C2 Ryd(3p)	0.003235476	-	0.447855764 Hartree
26	C2 Ryd(3d)	0.000992582	-	1.982519330 Hartree
27	C2 Ryd(3d)	0.000492933	-	1.596069755 Hartree
28	C2 Ryd(3d)	0.001503172	-	1.647300653 Hartree
29	C2 Ryd(3d)	0.001676174	-	2.008000113 Hartree
30	C2 Ryd(3d)	0.001803424	-	1.847019326 Hartree
31	C3 Cor(1s)	1.999993958	-	-10.484968072 Hartree
32	C3 Val(2s)	1.060989491	-	-0.443898103 Hartree
33	C3 Ryd(3s)	0.002524560	-	0.913234782 Hartree
34	C3 Ryd(4s)	0.000050755	-	4.084329035 Hartree
35	C3 Val(2p)	1.231396951	-	-0.320427964 Hartree
36	C3 Ryd(3p)	0.004686428	-	0.673818052 Hartree
37	C3 Val(2p)	1.081535603	-	-0.299870477 Hartree
38	C3 Ryd(3p)	0.003362168	-	0.449333227 Hartree
39	C3 Val(2p)	0.736480552	-	-0.371269740 Hartree
40	C3 Ryd(3p)	0.003235476	-	0.447855764 Hartree
41	C3 Ryd(3d)	0.000992582	-	1.982519330 Hartree
42	C3 Ryd(3d)	0.000492933	-	1.596069755 Hartree
43	C3 Ryd(3d)	0.001503172	-	1.647300653 Hartree
44	C3 Ryd(3d)	0.001676174	-	2.008000113 Hartree
45	C3 Ryd(3d)	0.001803424	-	1.847019326 Hartree
46	C4 Cor(1s)	1.999994254	-	-10.382313470 Hartree
47	C4 Val(2s)	1.120136907	-	-0.393368816 Hartree
48	C4 Ryd(3s)	0.000708719	-	1.051014158 Hartree
49	C4 Ryd(4s)	0.000021653	-	4.052517925 Hartree
50	C4 Val(2p)	1.129032550	-	-0.265590315 Hartree
51	C4 Ryd(3p)	0.002439277	-	0.407206462 Hartree
52	C4 Val(2p)	1.220340635	-	-0.279808629 Hartree
53	C4 Ryd(3p)	0.003906181	-	0.445137830 Hartree
54	C4 Val(2p)	1.250777264	-	-0.292543645 Hartree
55	C4 Ryd(3p)	0.001749774	-	0.440321567 Hartree
56	C4 Ryd(3d)	0.001105316	-	1.955788366 Hartree
57	C4 Ryd(3d)	0.000324104	-	1.652055774 Hartree
58	C4 Ryd(3d)	0.000698544	-	1.802686352 Hartree
59	C4 Ryd(3d)	0.000646075	-	1.852798928 Hartree
60	C4 Ryd(3d)	0.001444968	-	1.971235574 Hartree
61	H5 Val(1s)	0.703431640	-	-0.056352992 Hartree
62	H5 Ryd(2s)	0.000537987	-	0.482139173 Hartree
63	H6 Val(1s)	0.695976192	-	-0.075715192 Hartree
64	H6 Ryd(2s)	0.000610735	-	0.489983390 Hartree
65	H7 Val(1s)	0.723517187	-	-0.068079598 Hartree
66	H7 Ryd(2s)	0.000692985	-	0.490939763 Hartree
67	Br8 Cor(1s)	2.000000000	-	-475.360725303 Hartree
68	Br8 Cor(2s)	1.999999939	-	-50.795806202 Hartree
69	Br8 Cor(3s)	1.999885350	-	-27.880866795 Hartree
70	Br8 Val(4s)	1.904341571	-	-0.968475560 Hartree
71	Br8 Ryd(5s)	0.001046032	-	0.422118115 Hartree
72	Br8 Ryd(6s)	0.000039206	-	1.537030601 Hartree
73	Br8 Ryd(7s)	0.000003057	-	35.179251857 Hartree
74	Br8 Ryd(8s)	0.000000268	-	46.210373066 Hartree
75	Br8 Cor(3p)	1.999999925	-	-23.622134804 Hartree
76	Br8 Cor(2p)	1.999994098	-	-39.768129670 Hartree
77	Br8 Val(4p)	1.982615184	-	-0.506188769 Hartree
78	Br8 Ryd(5p)	0.000996805	-	0.366675747 Hartree
79	Br8 Cor(3p)	1.999999921	-	-23.626706121 Hartree
80	Br8 Cor(2p)	1.999990437	-	-39.770165753 Hartree
81	Br8 Val(4p)	1.653372983	-	-0.490059297 Hartree
82	Br8 Ryd(5p)	0.000591175	-	0.355256935 Hartree
83	Br8 Cor(3p)	1.999999681	-	-23.636357113 Hartree
84	Br8 Cor(2p)	1.999979219	-	-39.774446396 Hartree
85	Br8 Val(4p)	1.077911667	-	-0.459912428 Hartree
86	Br8 Ryd(5p)	0.001417132	-	0.447755794 Hartree
87	Br8 Cor(3d)	1.999998106	-	-2.878854130 Hartree
88	Br8 Ryd(4d)	0.000278183	-	0.392442429 Hartree
89	Br8 Cor(3d)	1.999997099	-	-2.887646464 Hartree
90	Br8 Ryd(4d)	0.002045722	-	0.426709682 Hartree
91	Br8 Cor(3d)	1.999994679	-	-2.891802978 Hartree
92	Br8 Ryd(4d)	0.002744007	-	0.710630806 Hartree
93	Br8 Cor(3d)	1.999998305	-	-2.878851721 Hartree
94	Br8 Ryd(4d)	0.000259581	-	0.316628640 Hartree
95	Br8 Cor(3d)	1.999989464	-	-2.893484115 Hartree
96	Br8 Ryd(4d)	0.007129921	-	0.730848815 Hartree
97	H9 Val(1s)	0.692735097	-	-0.074375035 Hartree
98	H9 Ryd(2s)	0.001138370	-	0.390207650 Hartree
99	H10 Val(1s)	0.692735097	-	-0.074375035 Hartree
100	H10 Ryd(2s)	0.001138370	-	0.390207650 Hartree
101	H11 Val(1s)	0.695976192	-	-0.075715192 Hartree
102	H11 Ryd(2s)	0.000610735	-	0.489983390 Hartree
103	H12 Val(1s)	0.723517187	-	-0.068079598 Hartree
104	H12 Ryd(2s)	0.000692985	-	0.490939763 Hartree
105	H13 Val(1s)	0.703431640	-	-0.056352992 Hartree
106	H13 Ryd(2s)	0.000537987	-	0.482139173 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994254	-	-10.382313470 Hartree
2	CR(1)C2 s(100.00%)	1.999993958	-	-10.484968072 Hartree
3	CR(1)C3 s(100.00%)	1.999993958	-	-10.484968072 Hartree
4	CR(1)C4 s(100.00%)	1.999994254	-	-10.382313470 Hartree
5	CR(1)Br8 s(100.00%)	2.000000000	-	-475.360725303 Hartree
6	CR(2)Br8 s(100.00%)	1.999999939	-	-50.795806202 Hartree
7	CR(3)Br8 s(100.00%)	1.999885350	-	-27.880866795 Hartree
8	CR(4)Br8 s(0.00%)p1.00(100.00%)	1.999999925	-	-23.622134804 Hartree
9	CR(5)Br8 s(0.00%)p1.00(100.00%)	1.999994098	-	-39.768129670 Hartree
10	CR(6)Br8 s(0.00%)p1.00(100.00%)	1.999999921	-	-23.626706121 Hartree
11	CR(7)Br8 s(0.00%)p1.00(100.00%)	1.999990437	-	-39.770165753 Hartree
12	CR(8)Br8 s(0.00%)p1.00(100.00%)	1.999999681	-	-23.636357113 Hartree
13	CR(9)Br8 s(0.00%)p1.00(100.00%)	1.999979219	-	-39.774446396 Hartree
14	CR(10)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998106	-	-2.878854130 Hartree
15	CR(11)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997099	-	-2.887646464 Hartree
16	CR(12)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999994679	-	-2.891802978 Hartree
17	CR(13)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998305	-	-2.878851721 Hartree
18	CR(14)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999989464	-	-2.893484115 Hartree
19	LP(1)Br8 s(90.80%)p0.10(9.20%)d0.00(0.00%)	1.997323495	-	-0.944425831 Hartree
20	LP(2)Br8 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.984623177	-	-0.506449650 Hartree
21	BD(1)C1(C2) 1s(27.00%)p2.70(72.92%)d0.00(0.08%)	0.929249261	-	-0.254589551 Hartree
22	BD(1)C2(C1) 2s(35.19%)p1.84(64.76%)d0.00(0.05%)	1.070144951	-	-0.324044942 Hartree
23	BD(1)C1(H11) 1s(23.17%)p3.31(76.74%)d0.00(0.09%)	1.251708855	-	-0.320701533 Hartree
24	BD(1)H11(C1) 11s(100.00%)	0.695975416	-	-0.075099545 Hartree
25	BD(1)C1(H12) 1s(25.13%)p2.98(74.79%)d0.00(0.08%)	1.268426642	-	-0.316822579 Hartree
26	BD(1)H12(C1) 12s(100.00%)	0.723516755	-	-0.067628307 Hartree
27	BD(1)C1(H13) 1s(24.73%)p3.04(75.19%)d0.00(0.08%)	1.277784746	-	-0.316520761 Hartree
28	BD(1)H13(C1) 13s(100.00%)	0.703431454	-	-0.056047414 Hartree
29	BD(1)C2(C3) 2s(31.18%)p2.20(68.72%)d0.00(0.10%)	1.003690134	-	-0.320581324 Hartree
30	BD(1)C3(C2) 3s(31.18%)p2.20(68.72%)d0.00(0.10%)	1.003690134	-	-0.320581324 Hartree
31	BD(1)C2(Br8) 2s(4.63%)p20.54(95.16%)d0.04(0.20%)	0.736557823	-	-0.390394194 Hartree
32	BD(1)Br8(C2) 8s(4.60%)p20.66(95.03%)d0.08(0.37%)	1.323805746	-	-0.483096889 Hartree
33	BD(1)C2(H10) 2s(29.20%)p2.42(70.71%)d0.00(0.09%)	1.307460502	-	-0.384813673 Hartree
34	BD(1)H10(C2) 10s(100.00%)	0.692723833	-	-0.072052393 Hartree
35	BD(1)C3(C4) 3s(35.19%)p1.84(64.76%)d0.00(0.05%)	1.070144951	-	-0.324044942 Hartree
36	BD(1)C4(C3) 4s(27.00%)p2.70(72.92%)d0.00(0.08%)	0.929249261	-	-0.254589551 Hartree
37	BD(1)C3(Br8) 3s(4.63%)p20.54(95.16%)d0.04(0.20%)	0.736557823	-	-0.390394194 Hartree
38	BD(1)Br8(C3) 8s(4.60%)p20.66(95.03%)d0.08(0.37%)	1.323805746	-	-0.483096889 Hartree
39	BD(1)C3(H9) 3s(29.20%)p2.42(70.71%)d0.00(0.09%)	1.307460502	-	-0.384813673 Hartree
40	BD(1)H9(C3) 9s(100.00%)	0.692723833	-	-0.072052393 Hartree
41	BD(1)C4(H5) 4s(24.73%)p3.04(75.19%)d0.00(0.08%)	1.277784746	-	-0.316520761 Hartree
42	BD(1)H5(C4) 5s(100.00%)	0.703431454	-	-0.056047414 Hartree
43	BD(1)C4(H6) 4s(23.17%)p3.31(76.74%)d0.00(0.09%)	1.251708855	-	-0.320701533 Hartree
44	BD(1)H6(C4) 6s(100.00%)	0.695975416	-	-0.075099545 Hartree
45	BD(1)C4(H7) 4s(25.13%)p2.98(74.79%)d0.00(0.08%)	1.268426642	-	-0.316822579 Hartree
46	BD(1)H7(C4) 7s(100.00%)	0.723516755	-	-0.067628307 Hartree
47	RY(1)C1 s(2.83%)p33.66(95.23%)d0.69(1.94%)	0.004132401	-	0.548334866 Hartree
48	RY(2)C1 s(0.68%)p99.99(91.88%)d10.91(7.44%)	0.001553653	-	0.597530131 Hartree
49	RY(3)C1 s(8.77%)p9.74(85.41%)d0.66(5.82%)	0.000282154	-	0.549074094 Hartree
50	RY(4)C1 s(35.62%)p0.26(9.23%)d1.55(55.14%)	0.000142966	-	1.578785119 Hartree
51	RY(5)C1 s(22.29%)p0.14(3.05%)d3.35(74.66%)	0.000035986	-	2.102460050 Hartree
52	RY(6)C1 s(24.98%)p0.06(1.44%)d2.95(73.58%)	0.000007054	-	2.262586913 Hartree
53	RY(7)C1 s(25.76%)p0.19(4.96%)d2.69(69.29%)	0.000005149	-	1.562601670 Hartree
54	RY(8)C1 s(18.88%)p0.35(6.53%)d3.95(74.59%)	0.000001986	-	1.641674397 Hartree
55	RY(9)C1 s(0.15%)p6.24(0.94%)d99.99(98.91%)	0.000000495	-	1.653255342 Hartree
56	RY(10)C1 s(60.00%)p0.03(1.70%)d0.64(38.29%)	0.000000620	-	3.111783372 Hartree
57	RY(1)C2 s(0.15%)p99.99(95.02%)d31.60(4.83%)	0.004696187	-	0.728728482 Hartree
58	RY(2)C2 s(22.54%)p2.98(67.16%)d0.46(10.30%)	0.004126592	-	0.672429847 Hartree
59	RY(3)C2 s(9.35%)p6.86(64.20%)d2.83(26.45%)	0.001932177	-	0.855656367 Hartree
60	RY(4)C2 s(0.02%)p99.99(24.15%)d99.99(75.83%)	0.000924308	-	1.387388404 Hartree
61	RY(5)C2 s(25.41%)p0.64(16.23%)d2.30(58.36%)	0.000546028	-	1.300281552 Hartree
62	RY(6)C2 s(8.90%)p0.40(3.59%)d9.83(87.51%)	0.000435982	-	1.892010442 Hartree
63	RY(7)C2 s(40.08%)p0.15(5.87%)d1.35(54.05%)	0.000146762	-	2.060022019 Hartree
64	RY(8)C2 s(8.44%)p2.28(19.25%)d8.57(72.31%)	0.000059855	-	1.440146543 Hartree
65	RY(9)C2 s(0.82%)p5.57(4.57%)d99.99(94.61%)	0.000007014	-	1.746623811 Hartree
66	RY(10)C2 s(84.09%)p0.01(0.62%)d0.18(15.29%)	0.000001957	-	3.550560419 Hartree
67	RY(1)C3 s(0.15%)p99.99(95.02%)d31.60(4.83%)	0.004696187	-	0.728728482 Hartree
68	RY(2)C3 s(22.54%)p2.98(67.16%)d0.46(10.30%)	0.004126592	-	0.672429847 Hartree
69	RY(3)C3 s(9.35%)p6.86(64.20%)d2.83(26.45%)	0.001932177	-	0.855656367 Hartree
70	RY(4)C3 s(0.02%)p99.99(24.15%)d99.99(75.83%)	0.000924308	-	1.387388404 Hartree
71	RY(5)C3 s(25.41%)p0.64(16.23%)d2.30(58.36%)	0.000546028	-	1.300281552 Hartree
72	RY(6)C3 s(8.90%)p0.40(3.59%)d9.83(87.51%)	0.000435982	-	1.892010442 Hartree
73	RY(7)C3 s(40.08%)p0.15(5.87%)d1.35(54.05%)	0.000146762	-	2.060022019 Hartree
74	RY(8)C3 s(8.44%)p2.28(19.25%)d8.57(72.31%)	0.000059855	-	1.440146543 Hartree
75	RY(9)C3 s(0.82%)p5.57(4.57%)d99.99(94.61%)	0.000007014	-	1.746623811 Hartree
76	RY(10)C3 s(84.09%)p0.01(0.62%)d0.18(15.29%)	0.000001957	-	3.550560419 Hartree
77	RY(1)C4 s(2.83%)p33.66(95.23%)d0.69(1.94%)	0.004132401	-	0.548334866 Hartree
78	RY(2)C4 s(0.68%)p99.99(91.88%)d10.91(7.44%)	0.001553653	-	0.597530131 Hartree
79	RY(3)C4 s(8.77%)p9.74(85.41%)d0.66(5.82%)	0.000282154	-	0.549074094 Hartree
80	RY(4)C4 s(35.62%)p0.26(9.23%)d1.55(55.14%)	0.000142966	-	1.578785119 Hartree
81	RY(5)C4 s(22.29%)p0.14(3.05%)d3.35(74.66%)	0.000035986	-	2.102460049 Hartree
82	RY(6)C4 s(24.98%)p0.06(1.44%)d2.95(73.58%)	0.000007054	-	2.262586912 Hartree
83	RY(7)C4 s(25.76%)p0.19(4.96%)d2.69(69.29%)	0.000005149	-	1.562601670 Hartree
84	RY(8)C4 s(18.88%)p0.35(6.53%)d3.95(74.59%)	0.000001986	-	1.641674402 Hartree
85	RY(9)C4 s(0.15%)p6.24(0.94%)d99.99(98.91%)	0.000000495	-	1.653255342 Hartree
86	RY(10)C4 s(60.00%)p0.03(1.70%)d0.64(38.29%)	0.000000620	-	3.111783368 Hartree
87	RY(1)H5 s(100.00%)	0.000538173	-	0.481833595 Hartree
88	RY(1)H6 s(100.00%)	0.000611511	-	0.489367742 Hartree
89	RY(1)H7 s(100.00%)	0.000693417	-	0.490488472 Hartree
90	RY(1)Br8 s(21.29%)p1.37(29.25%)d2.32(49.46%)	0.002548067	-	0.286491778 Hartree
91	RY(2)Br8 s(0.00%)p1.00(41.21%)d1.43(58.79%)	0.001207231	-	0.377702707 Hartree
92	RY(3)Br8 s(0.00%)p1.00(55.03%)d0.82(44.97%)	0.000867857	-	0.355309267 Hartree
93	RY(4)Br8 s(3.36%)p1.70(5.72%)d27.04(90.91%)	0.000301391	-	0.567458571 Hartree
94	RY(5)Br8 s(21.03%)p0.97(20.38%)d2.79(58.59%)	0.000176856	-	1.100199949 Hartree
95	RY(6)Br8 s(9.16%)p0.51(4.66%)d9.41(86.18%)	0.000076271	-	0.402897111 Hartree
96	RY(7)Br8 s(58.17%)p0.55(31.71%)d0.17(10.12%)	0.000026429	-	0.658596583 Hartree
97	RY(8)Br8 s(87.71%)p0.10(8.69%)d0.04(3.60%)	0.000018313	-	4.631004252 Hartree
98	RY(9)Br8 s(0.00%)p1.00(42.24%)d1.37(57.76%)	0.000007193	-	0.644905400 Hartree
99	RY(10)Br8 s(0.00%)p1.00(61.74%)d0.62(38.26%)	0.000003606	-	0.480085700 Hartree
100	RY(11)Br8 s(99.34%)p0.00(0.13%)d0.01(0.52%)	0.000000941	-	34.866301746 Hartree
101	RY(12)Br8 s(99.93%)p0.00(0.05%)d0.00(0.02%)	0.000000174	-	42.717202630 Hartree
102	RY(1)H9 s(100.00%)	0.001149634	-	0.387885007 Hartree
103	RY(1)H10 s(100.00%)	0.001149634	-	0.387885007 Hartree
104	RY(1)H11 s(100.00%)	0.000611511	-	0.489367742 Hartree
105	RY(1)H12 s(100.00%)	0.000693417	-	0.490488472 Hartree
106	RY(1)H13 s(100.00%)	0.000538173	-	0.481833595 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	1	1.999994254	-	-10.382313470 Hartree
2	CR(1)C2	2	1.999993958	-	-10.484968072 Hartree
3	CR(1)C3	3	1.999993958	-	-10.484968072 Hartree
4	CR(1)C4	4	1.999994254	-	-10.382313470 Hartree
5	CR(1)Br8	5	2.000000000	-	-475.360725303 Hartree
6	CR(2)Br8	6	1.999999939	-	-50.795806202 Hartree
7	CR(3)Br8	7	1.999885350	-	-27.880866795 Hartree
8	CR(4)Br8	8	1.999999925	-	-23.622134804 Hartree
9	CR(5)Br8	9	1.999994098	-	-39.768129670 Hartree
10	CR(6)Br8	10	1.999999921	-	-23.626706121 Hartree
11	CR(7)Br8	11	1.999990437	-	-39.770165753 Hartree
12	CR(8)Br8	12	1.999999681	-	-23.636357113 Hartree
13	CR(9)Br8	13	1.999979219	-	-39.774446396 Hartree
14	CR(10)Br8	14	1.999998106	-	-2.878854130 Hartree
15	CR(11)Br8	15	1.999997099	-	-2.887646464 Hartree
16	CR(12)Br8	16	1.999994679	-	-2.891802978 Hartree
17	CR(13)Br8	17	1.999998305	-	-2.878851721 Hartree
18	CR(14)Br8	18	1.999989464	-	-2.893484115 Hartree
19	LP(1)Br8	19	1.997323495	-	-0.944425831 Hartree
20	LP(2)Br8	20	1.984623177	-	-0.506449650 Hartree
21	BD(1)C1-C2	21, 22	1.989406432	-	-0.783314982 Hartree
22	BD(1)C1-H11	23, 24	1.940701431	-	-0.655040739 Hartree
23	BD(1)C1-H12	25, 26	1.986610952	-	-0.662410767 Hartree
24	BD(1)C1-H13	27, 28	1.976763578	-	-0.657044071 Hartree
25	BD(1)C2-C3	29, 30	1.987238300	-	-0.837088166 Hartree
26	BD(1)C2-Br8	31, 32	1.921866699	-	-0.624602465 Hartree
27	BD(1)C2-H10	33, 34	1.983166062	-	-0.730438142 Hartree
28	BD(1)C3-C4	35, 36	1.989406432	-	-0.783314982 Hartree
29	BD(1)C3-Br8	37, 38	1.921866699	-	-0.624602465 Hartree
30	BD(1)C3-H9	39, 40	1.983166062	-	-0.730438142 Hartree
31	BD(1)C4-H5	41, 42	1.976763578	-	-0.657044071 Hartree
32	BD(1)C4-H6	43, 44	1.940701431	-	-0.655040739 Hartree
33	BD(1)C4-H7	45, 46	1.986610952	-	-0.662410767 Hartree
34	BD*(1)C1-C2		0.009987780	-	0.204680489 Hartree
35	BD*(1)C1-H11		0.006982840	-	0.259239661 Hartree
36	BD*(1)C1-H12		0.005332446	-	0.277959881 Hartree
37	BD*(1)C1-H13		0.004452622	-	0.284475896 Hartree
38	BD*(1)C2-C3		0.020141968	-	0.195925518 Hartree
39	BD*(1)C2-Br8		0.138496870	-	-0.248888618 Hartree
40	BD*(1)C2-H10		0.017018273	-	0.273572076 Hartree
41	BD*(1)C3-C4		0.009987780	-	0.204680489 Hartree
42	BD*(1)C3-Br8		0.138496870	-	-0.248888618 Hartree
43	BD*(1)C3-H9		0.017018273	-	0.273572076 Hartree
44	BD*(1)C4-H5		0.004452622	-	0.284475896 Hartree
45	BD*(1)C4-H6		0.006982840	-	0.259239661 Hartree
46	BD*(1)C4-H7		0.005332446	-	0.277959881 Hartree
47	RY(1)C1	47	0.004132401	-	0.548334866 Hartree
48	RY(2)C1	48	0.001553653	-	0.597530131 Hartree
49	RY(3)C1	49	0.000282154	-	0.549074094 Hartree
50	RY(4)C1	50	0.000142966	-	1.578785119 Hartree
51	RY(5)C1	51	0.000035986	-	2.102460050 Hartree
52	RY(6)C1	52	0.000007054	-	2.262586913 Hartree
53	RY(7)C1	53	0.000005149	-	1.562601670 Hartree
54	RY(8)C1	54	0.000001986	-	1.641674397 Hartree
55	RY(9)C1	55	0.000000495	-	1.653255342 Hartree
56	RY(10)C1	56	0.000000620	-	3.111783372 Hartree
57	RY(1)C2	57	0.004696187	-	0.728728482 Hartree
58	RY(2)C2	58	0.004126592	-	0.672429847 Hartree
59	RY(3)C2	59	0.001932177	-	0.855656367 Hartree
60	RY(4)C2	60	0.000924308	-	1.387388404 Hartree
61	RY(5)C2	61	0.000546028	-	1.300281552 Hartree
62	RY(6)C2	62	0.000435982	-	1.892010442 Hartree
63	RY(7)C2	63	0.000146762	-	2.060022019 Hartree
64	RY(8)C2	64	0.000059855	-	1.440146543 Hartree
65	RY(9)C2	65	0.000007014	-	1.746623811 Hartree
66	RY(10)C2	66	0.000001957	-	3.550560419 Hartree
67	RY(1)C3	67	0.004696187	-	0.728728482 Hartree
68	RY(2)C3	68	0.004126592	-	0.672429847 Hartree
69	RY(3)C3	69	0.001932177	-	0.855656367 Hartree
70	RY(4)C3	70	0.000924308	-	1.387388404 Hartree
71	RY(5)C3	71	0.000546028	-	1.300281552 Hartree
72	RY(6)C3	72	0.000435982	-	1.892010442 Hartree
73	RY(7)C3	73	0.000146762	-	2.060022019 Hartree
74	RY(8)C3	74	0.000059855	-	1.440146543 Hartree
75	RY(9)C3	75	0.000007014	-	1.746623811 Hartree
76	RY(10)C3	76	0.000001957	-	3.550560419 Hartree
77	RY(1)C4	77	0.004132401	-	0.548334866 Hartree
78	RY(2)C4	78	0.001553653	-	0.597530131 Hartree
79	RY(3)C4	79	0.000282154	-	0.549074094 Hartree
80	RY(4)C4	80	0.000142966	-	1.578785119 Hartree
81	RY(5)C4	81	0.000035986	-	2.102460049 Hartree
82	RY(6)C4	82	0.000007054	-	2.262586912 Hartree
83	RY(7)C4	83	0.000005149	-	1.562601670 Hartree
84	RY(8)C4	84	0.000001986	-	1.641674402 Hartree
85	RY(9)C4	85	0.000000495	-	1.653255342 Hartree
86	RY(10)C4	86	0.000000620	-	3.111783368 Hartree
87	RY(1)H5	87	0.000538173	-	0.481833595 Hartree
88	RY(1)H6	88	0.000611511	-	0.489367742 Hartree
89	RY(1)H7	89	0.000693417	-	0.490488472 Hartree
90	RY(1)Br8	90	0.002548067	-	0.286491778 Hartree
91	RY(2)Br8	91	0.001207231	-	0.377702707 Hartree
92	RY(3)Br8	92	0.000867857	-	0.355309267 Hartree
93	RY(4)Br8	93	0.000301391	-	0.567458571 Hartree
94	RY(5)Br8	94	0.000176856	-	1.100199949 Hartree
95	RY(6)Br8	95	0.000076271	-	0.402897111 Hartree
96	RY(7)Br8	96	0.000026429	-	0.658596583 Hartree
97	RY(8)Br8	97	0.000018313	-	4.631004252 Hartree
98	RY(9)Br8	98	0.000007193	-	0.644905400 Hartree
99	RY(10)Br8	99	0.000003606	-	0.480085700 Hartree
100	RY(11)Br8	100	0.000000941	-	34.866301746 Hartree
101	RY(12)Br8	101	0.000000174	-	42.717202630 Hartree
102	RY(1)H9	102	0.001149634	-	0.387885007 Hartree
103	RY(1)H10	103	0.001149634	-	0.387885007 Hartree
104	RY(1)H11	104	0.000611511	-	0.489367742 Hartree
105	RY(1)H12	105	0.000693417	-	0.490488472 Hartree
106	RY(1)H13	106	0.000538173	-	0.481833595 Hartree

THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986