WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	Br2
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-5143.39911208 Hartree
Dipole Moment	0.0000 Debye
Server	batch (294167)
CPU time	1.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	2.3757062	0.07924502891
c	2.3757062	0.07924502891

Atom	Symbol	Charge
1	Br	0.000000
2	Br	0.000000

Display Range		- / 60
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGU	2	-482.95098 Hartree
2	SGG	2	-482.95086 Hartree
3	SGU	2	-61.91381 Hartree
4	SGG	2	-61.91261 Hartree
5	SGU	2	-56.43520 Hartree
6	SGG	2	-56.43502 Hartree
7	PIG	2	-56.42993 Hartree
8	PIG	2	-56.42993 Hartree
9	PIU	2	-56.42979 Hartree
10	PIU	2	-56.42979 Hartree
11	SGU	2	-8.62508 Hartree
12	SGG	2	-8.62471 Hartree
13	SGG	2	-6.58259 Hartree
14	SGU	2	-6.58254 Hartree
15	PIG	2	-6.56403 Hartree
16	PIG	2	-6.56403 Hartree
17	PIU	2	-6.56403 Hartree
18	PIU	2	-6.56403 Hartree
19	SGG	2	-2.69814 Hartree
20	SGU	2	-2.69647 Hartree
21	PIU	2	-2.69248 Hartree
22	PIU	2	-2.69248 Hartree
23	PIG	2	-2.69200 Hartree
24	PIG	2	-2.69200 Hartree
25	DLTG	2	-2.67753 Hartree
26	DLTG	2	-2.67753 Hartree
27	DLTU	2	-2.67749 Hartree
28	DLTU	2	-2.67749 Hartree
29	SGG	2	-0.84399 Hartree
30	SGU	2	-0.72887 Hartree
31	SGG	2	-0.42557 Hartree
32	PIU	2	-0.35873 Hartree
33	PIU	2	-0.35873 Hartree
34	PIG	2	-0.28284 Hartree
35	PIG	2	-0.28284 Hartree
36	SGU	0	-0.14045 Hartree
37	SGG	0	0.20250 Hartree
38	SGU	0	0.30107 Hartree
39	PIU	0	0.32001 Hartree
40	PIU	0	0.32001 Hartree
41	SGG	0	0.32937 Hartree
42	DLTG	0	0.41484 Hartree
43	DLTG	0	0.41484 Hartree
44	PIU	0	0.46982 Hartree
45	PIU	0	0.46982 Hartree
46	PIG	0	0.48172 Hartree
47	PIG	0	0.48172 Hartree
48	DLTU	0	0.48549 Hartree
49	DLTU	0	0.48549 Hartree
50	SGU	0	0.48599 Hartree
51	SGG	0	0.66613 Hartree
52	PIG	0	0.67680 Hartree
53	PIG	0	0.67680 Hartree
54	SGU	0	0.98124 Hartree
55	SGG	0	1.45018 Hartree
56	SGU	0	1.59827 Hartree
57	SGG	0	8.52495 Hartree
58	SGU	0	8.57944 Hartree
59	SGG	0	71.85276 Hartree
60	SGU	0	73.23431 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Br	0.00000
2	Br	0.00000

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	Br1 Cor(1s)	2.000000000	-470.019409659 Hartree
2	Br1 Cor(2s)	1.999999955	-56.348556853 Hartree
3	Br1 Cor(3s)	1.999913835	-27.095282978 Hartree
4	Br1 Val(4s)	1.954067134	-0.781523287 Hartree
5	Br1 Ryd(5s)	0.002094873	1.234224298 Hartree
6	Br1 Ryd(6s)	0.000002180	9.937334664 Hartree
7	Br1 Ryd(7s)	0.000000603	32.205349328 Hartree
8	Br1 Ryd(8s)	0.000000340	39.340817710 Hartree
9	Br1 Cor(2p)	1.999999958	-26.800171745 Hartree
10	Br1 Cor(3p)	1.999998530	-36.193583195 Hartree
11	Br1 Val(4p)	1.996085879	-0.319503646 Hartree
12	Br1 Ryd(5p)	0.000391981	0.498548062 Hartree
13	Br1 Cor(2p)	1.999999958	-26.800171745 Hartree
14	Br1 Cor(3p)	1.999998530	-36.193583195 Hartree
15	Br1 Val(4p)	1.996085879	-0.319503646 Hartree
16	Br1 Ryd(5p)	0.000391981	0.498548062 Hartree
17	Br1 Cor(2p)	1.999999674	-26.815657631 Hartree
18	Br1 Cor(3p)	1.999987731	-36.201671976 Hartree
19	Br1 Val(4p)	1.033662802	-0.302513021 Hartree
20	Br1 Ryd(5p)	0.002244914	0.664773114 Hartree
21	Br1 Cor(3d)	1.999999257	-2.677509408 Hartree
22	Br1 Ryd(4d)	0.000000743	0.450164454 Hartree
23	Br1 Cor(3d)	1.999998510	-2.692262276 Hartree
24	Br1 Ryd(4d)	0.003525143	0.474230946 Hartree
25	Br1 Cor(3d)	1.999998510	-2.692262276 Hartree
26	Br1 Ryd(4d)	0.003525143	0.474230946 Hartree
27	Br1 Cor(3d)	1.999999258	-2.677506116 Hartree
28	Br1 Ryd(4d)	0.000000742	0.450166320 Hartree
29	Br1 Cor(3d)	1.999988130	-2.697331699 Hartree
30	Br1 Ryd(4d)	0.008037829	0.709109655 Hartree
31	Br2 Cor(1s)	2.000000000	-470.019409680 Hartree
32	Br2 Cor(2s)	1.999999955	-56.348556833 Hartree
33	Br2 Cor(3s)	1.999913835	-27.095282977 Hartree
34	Br2 Val(4s)	1.954067134	-0.781523287 Hartree
35	Br2 Ryd(5s)	0.002094873	1.234224300 Hartree
36	Br2 Ryd(6s)	0.000002180	9.937336889 Hartree
37	Br2 Ryd(7s)	0.000000603	32.205428955 Hartree
38	Br2 Ryd(8s)	0.000000340	39.340735856 Hartree
39	Br2 Cor(2p)	1.999999958	-26.800171745 Hartree
40	Br2 Cor(3p)	1.999998530	-36.193583196 Hartree
41	Br2 Val(4p)	1.996085879	-0.319503646 Hartree
42	Br2 Ryd(5p)	0.000391981	0.498548062 Hartree
43	Br2 Cor(2p)	1.999999958	-26.800171745 Hartree
44	Br2 Cor(3p)	1.999998530	-36.193583196 Hartree
45	Br2 Val(4p)	1.996085879	-0.319503646 Hartree
46	Br2 Ryd(5p)	0.000391981	0.498548062 Hartree
47	Br2 Cor(2p)	1.999999674	-26.815657630 Hartree
48	Br2 Cor(3p)	1.999987731	-36.201671976 Hartree
49	Br2 Val(4p)	1.033662802	-0.302513021 Hartree
50	Br2 Ryd(5p)	0.002244914	0.664773114 Hartree
51	Br2 Cor(3d)	1.999999257	-2.677509408 Hartree
52	Br2 Ryd(4d)	0.000000743	0.450164454 Hartree
53	Br2 Cor(3d)	1.999998510	-2.692262276 Hartree
54	Br2 Ryd(4d)	0.003525143	0.474230946 Hartree
55	Br2 Cor(3d)	1.999998510	-2.692262276 Hartree
56	Br2 Ryd(4d)	0.003525143	0.474230946 Hartree
57	Br2 Cor(3d)	1.999999258	-2.677506116 Hartree
58	Br2 Ryd(4d)	0.000000742	0.450166320 Hartree
59	Br2 Cor(3d)	1.999988130	-2.697331699 Hartree
60	Br2 Ryd(4d)	0.008037829	0.709109655 Hartree

Display Range		- / 60
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Br1 s(100.00%)	2.000000000	-470.019409659 Hartree
2	CR(2)Br1 s(100.00%)	1.999999955	-56.348556853 Hartree
3	CR(3)Br1 s(100.00%)	1.999913835	-27.095282978 Hartree
4	CR(4)Br1 s(0.00%)p1.00(100.00%)	1.999999958	-26.800171745 Hartree
5	CR(5)Br1 s(0.00%)p1.00(100.00%)	1.999998530	-36.193583195 Hartree
6	CR(6)Br1 s(0.00%)p1.00(100.00%)	1.999999958	-26.800171745 Hartree
7	CR(7)Br1 s(0.00%)p1.00(100.00%)	1.999998530	-36.193583195 Hartree
8	CR(8)Br1 s(0.00%)p1.00(100.00%)	1.999999674	-26.815657631 Hartree
9	CR(9)Br1 s(0.00%)p1.00(100.00%)	1.999987731	-36.201671976 Hartree
10	CR(10)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999257	-2.677509408 Hartree
11	CR(11)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998510	-2.692262276 Hartree
12	CR(12)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998510	-2.692262276 Hartree
13	CR(13)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999258	-2.677506116 Hartree
14	CR(14)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999988130	-2.697331699 Hartree
15	CR(1)Br2 s(100.00%)	2.000000000	-470.019409680 Hartree
16	CR(2)Br2 s(100.00%)	1.999999955	-56.348556833 Hartree
17	CR(3)Br2 s(100.00%)	1.999913835	-27.095282977 Hartree
18	CR(4)Br2 s(0.00%)p1.00(100.00%)	1.999999958	-26.800171745 Hartree
19	CR(5)Br2 s(0.00%)p1.00(100.00%)	1.999998530	-36.193583196 Hartree
20	CR(6)Br2 s(0.00%)p1.00(100.00%)	1.999999958	-26.800171745 Hartree
21	CR(7)Br2 s(0.00%)p1.00(100.00%)	1.999998530	-36.193583196 Hartree
22	CR(8)Br2 s(0.00%)p1.00(100.00%)	1.999999674	-26.815657630 Hartree
23	CR(9)Br2 s(0.00%)p1.00(100.00%)	1.999987731	-36.201671976 Hartree
24	CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999257	-2.677509408 Hartree
25	CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998510	-2.692262276 Hartree
26	CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998510	-2.692262276 Hartree
27	CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999999258	-2.677506116 Hartree
28	CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999988130	-2.697331699 Hartree
29	LP(1)Br1 s(95.49%)p0.05(4.50%)d0.00(0.00%)	1.999940811	-0.764387228 Hartree
30	LP(2)Br1 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.997053700	-0.319714286 Hartree
31	LP(3)Br1 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.997053700	-0.319714286 Hartree
32	LP(1)Br2 s(95.49%)p0.05(4.50%)d0.00(0.00%)	1.999940811	-0.764387228 Hartree
33	LP(2)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.997053700	-0.319714286 Hartree
34	LP(3)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.997053700	-0.319714286 Hartree
35	BD(1)Br1(Br2) 1s(4.63%)p20.42(94.58%)d0.17(0.79%)	1.000004853	-0.311083979 Hartree
36	BD(1)Br2(Br1) 2s(4.63%)p20.42(94.58%)d0.17(0.79%)	1.000004853	-0.311083979 Hartree
37	RY(1)Br1 s(0.00%)p1.00(4.25%)d22.52(95.75%)	0.002947356	0.462350151 Hartree
38	RY(2)Br1 s(0.00%)p1.00(4.25%)d22.52(95.75%)	0.002947356	0.462350151 Hartree
39	RY(3)Br1 s(74.54%)p0.32(24.14%)d0.02(1.32%)	0.000115710	1.004429886 Hartree
40	RY(4)Br1 s(0.42%)p6.64(2.77%)d99.99(96.81%)	0.000045112	0.875084998 Hartree
41	RY(5)Br1 s(0.00%)p1.00(95.78%)d0.04(4.22%)	0.000001947	0.510639497 Hartree
42	RY(6)Br1 s(0.00%)p1.00(95.78%)d0.04(4.22%)	0.000001947	0.510639497 Hartree
43	RY(7)Br1 s(33.53%)p1.96(65.64%)d0.02(0.84%)	0.000001666	5.725908234 Hartree
44	RY(8)Br1 s(95.04%)p0.05(4.74%)d0.00(0.22%)	0.000001867	5.617205906 Hartree
45	RY(9)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000743	0.450164454 Hartree
46	RY(10)Br1 s(97.46%)p0.03(2.53%)d0.00(0.02%)	0.000000559	28.743174974 Hartree
47	RY(11)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000742	0.450166320 Hartree
48	RY(12)Br1 s(98.90%)p0.01(1.10%)d0.00(0.00%)	0.000000096	42.117239669 Hartree
49	RY(1)Br2 s(0.00%)p1.00(4.25%)d22.52(95.75%)	0.002947356	0.462350151 Hartree
50	RY(2)Br2 s(0.00%)p1.00(4.25%)d22.52(95.75%)	0.002947356	0.462350151 Hartree
51	RY(3)Br2 s(74.54%)p0.32(24.14%)d0.02(1.32%)	0.000115710	1.004429898 Hartree
52	RY(4)Br2 s(0.42%)p6.64(2.77%)d99.99(96.81%)	0.000045112	0.875085011 Hartree
53	RY(5)Br2 s(0.00%)p1.00(95.78%)d0.04(4.22%)	0.000001947	0.510639497 Hartree
54	RY(6)Br2 s(0.00%)p1.00(95.78%)d0.04(4.22%)	0.000001947	0.510639497 Hartree
55	RY(7)Br2 s(33.53%)p1.96(65.64%)d0.02(0.84%)	0.000001666	5.725910218 Hartree
56	RY(8)Br2 s(95.04%)p0.05(4.74%)d0.00(0.22%)	0.000001867	5.617215507 Hartree
57	RY(9)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000743	0.450164454 Hartree
58	RY(10)Br2 s(97.46%)p0.03(2.53%)d0.00(0.02%)	0.000000559	28.743214387 Hartree
59	RY(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000742	0.450166320 Hartree
60	RY(12)Br2 s(98.90%)p0.01(1.10%)d0.00(0.00%)	0.000000096	42.117188647 Hartree

Display Range		- / 60
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Br1	73	2.000000000	-470.019409659 Hartree
2	CR(2)Br1	74	1.999999955	-56.348556853 Hartree
3	CR(3)Br1	75	1.999913835	-27.095282978 Hartree
4	CR(4)Br1	76	1.999999958	-26.800171745 Hartree
5	CR(5)Br1	77	1.999998530	-36.193583195 Hartree
6	CR(6)Br1	78	1.999999958	-26.800171745 Hartree
7	CR(7)Br1	79	1.999998530	-36.193583195 Hartree
8	CR(8)Br1	80	1.999999674	-26.815657631 Hartree
9	CR(9)Br1	81	1.999987731	-36.201671976 Hartree
10	CR(10)Br1	82	1.999999257	-2.677509408 Hartree
11	CR(11)Br1	83	1.999998510	-2.692262276 Hartree
12	CR(12)Br1	84	1.999998510	-2.692262276 Hartree
13	CR(13)Br1	85	1.999999258	-2.677506116 Hartree
14	CR(14)Br1	86	1.999988130	-2.697331699 Hartree
15	CR(1)Br2	87	2.000000000	-470.019409680 Hartree
16	CR(2)Br2	88	1.999999955	-56.348556833 Hartree
17	CR(3)Br2	89	1.999913835	-27.095282977 Hartree
18	CR(4)Br2	90	1.999999958	-26.800171745 Hartree
19	CR(5)Br2	91	1.999998530	-36.193583196 Hartree
20	CR(6)Br2	92	1.999999958	-26.800171745 Hartree
21	CR(7)Br2	93	1.999998530	-36.193583196 Hartree
22	CR(8)Br2	94	1.999999674	-26.815657630 Hartree
23	CR(9)Br2	95	1.999987731	-36.201671976 Hartree
24	CR(10)Br2	96	1.999999257	-2.677509408 Hartree
25	CR(11)Br2	97	1.999998510	-2.692262276 Hartree
26	CR(12)Br2	98	1.999998510	-2.692262276 Hartree
27	CR(13)Br2	99	1.999999258	-2.677506116 Hartree
28	CR(14)Br2	100	1.999988130	-2.697331699 Hartree
29	LP(1)Br1	101	1.999940811	-0.764387228 Hartree
30	LP(2)Br1	102	1.997053700	-0.319714286 Hartree
31	LP(3)Br1	103	1.997053700	-0.319714286 Hartree
32	LP(1)Br2	104	1.999940811	-0.764387228 Hartree
33	LP(2)Br2	105	1.997053700	-0.319714286 Hartree
34	LP(3)Br2	106	1.997053700	-0.319714286 Hartree
35	BD(1)Br1-Br2	107, 108	2.000000000	-0.518797877 Hartree
36	BD*(1)Br1-Br2		0.000009707	-0.103370081 Hartree
37	RY(1)Br1	109	0.002947356	0.462350151 Hartree
38	RY(2)Br1	110	0.002947356	0.462350151 Hartree
39	RY(3)Br1	111	0.000115710	1.004429886 Hartree
40	RY(4)Br1	112	0.000045112	0.875084998 Hartree
41	RY(5)Br1	113	0.000001947	0.510639497 Hartree
42	RY(6)Br1	114	0.000001947	0.510639497 Hartree
43	RY(7)Br1	115	0.000001666	5.725908234 Hartree
44	RY(8)Br1	116	0.000001867	5.617205906 Hartree
45	RY(9)Br1	117	0.000000743	0.450164454 Hartree
46	RY(10)Br1	118	0.000000559	28.743174974 Hartree
47	RY(11)Br1	119	0.000000742	0.450166320 Hartree
48	RY(12)Br1	120	0.000000096	42.117239669 Hartree
49	RY(1)Br2	121	0.002947356	0.462350151 Hartree
50	RY(2)Br2	122	0.002947356	0.462350151 Hartree
51	RY(3)Br2	123	0.000115710	1.004429898 Hartree
52	RY(4)Br2	124	0.000045112	0.875085011 Hartree
53	RY(5)Br2	125	0.000001947	0.510639497 Hartree
54	RY(6)Br2	126	0.000001947	0.510639497 Hartree
55	RY(7)Br2	127	0.000001666	5.725910218 Hartree
56	RY(8)Br2	128	0.000001867	5.617215507 Hartree
57	RY(9)Br2	129	0.000000743	0.450164454 Hartree
58	RY(10)Br2	130	0.000000559	28.743214387 Hartree
59	RY(11)Br2	131	0.000000742	0.450166320 Hartree
60	RY(12)Br2	132	0.000000096	42.117188647 Hartree

MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980