WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	Br2
Symmetry	D*H
Basis	6-311+G(2d,p)
RB3LYP Energy	-5148.27618265 Hartree
Dipole Moment	0.0000 Debye
Server	class (274807)
CPU time	3.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	2.3353893	0.07790020188
c	2.3353893	0.07790020188

Atom	Symbol	Charge
1	Br	-0.000000
2	Br	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	SGU	2	-	-482.86242
2	SGG	2	-	-482.86242
3	SGU	2	-	-62.516
4	SGG	2	-	-62.516
5	SGG	2	-	-56.33721
6	SGU	2	-	-56.33721
7	PIG	2	-	-56.33126
8	PIG	2	-	-56.33126
9	PIU	2	-	-56.33126
10	PIU	2	-	-56.33126
11	SGU	2	-	-8.73427
12	SGG	2	-	-8.73426
13	SGG	2	-	-6.56953
14	SGU	2	-	-6.56945
15	PIU	2	-	-6.55039
16	PIU	2	-	-6.55039
17	PIG	2	-	-6.55039
18	PIG	2	-	-6.55039
19	SGG	2	-	-2.67936
20	SGU	2	-	-2.67784
21	PIU	2	-	-2.67356
22	PIU	2	-	-2.67356
23	PIG	2	-	-2.67315
24	PIG	2	-	-2.67315
25	DLTG	2	-	-2.65828
26	DLTG	2	-	-2.65828
27	DLTU	2	-	-2.65827
28	DLTU	2	-	-2.65827
29	SGG	2	-	-0.85507
30	SGU	2	-	-0.74574
31	SGG	2	-	-0.43171
32	PIU	2	-	-0.3654
33	PIU	2	-	-0.3654
34	PIG	2	-	-0.29249
35	PIG	2	-	-0.29249
36	SGU	0	-	-0.15711
37	SGG	0	-	0.00254
38	SGU	0	-	0.03237
39	PIU	0	-	0.04599
40	PIU	0	-	0.04599
41	SGG	0	-	0.05311
42	PIG	0	-	0.06997
43	PIG	0	-	0.06997
44	SGU	0	-	0.11323
45	PIU	0	-	0.21046
46	PIU	0	-	0.21046
47	DLTG	0	-	0.2543
48	DLTG	0	-	0.2543
49	SGG	0	-	0.28288
50	DLTU	0	-	0.34257
51	DLTU	0	-	0.34257
52	SGU	0	-	0.35684
53	PIG	0	-	0.39148
54	PIG	0	-	0.39148
55	PIU	0	-	0.39276
56	PIU	0	-	0.39276
57	SGG	0	-	0.46459
58	SGU	0	-	0.49366
59	PIG	0	-	0.52297
60	PIG	0	-	0.52297
61	SGG	0	-	0.55438
62	SGU	0	-	0.90553
63	DLTG	0	-	1.74685
64	DLTG	0	-	1.74685
65	PIU	0	-	1.79797
66	PIU	0	-	1.79797
67	DLTU	0	-	1.80451
68	DLTU	0	-	1.80451
69	SGU	0	-	1.82536
70	PIG	0	-	1.84039
71	PIG	0	-	1.84039
72	SGG	0	-	1.84937
73	PIU	0	-	1.91104
74	PIU	0	-	1.91104
75	PIG	0	-	1.98912
76	PIG	0	-	1.98912
77	SGG	0	-	2.03796
78	SGU	0	-	2.13871
79	DLTG	0	-	6.12651
80	DLTG	0	-	6.12652
81	PIU	0	-	6.15736
82	PIU	0	-	6.15736
83	DLTU	0	-	6.16339
84	DLTU	0	-	6.16339
85	PIG	0	-	6.18271
86	PIG	0	-	6.18271
87	SGG	0	-	6.19884
88	SGU	0	-	6.25677
89	SGG	0	-	6.42037
90	SGU	0	-	6.60413
91	PIU	0	-	7.47907
92	PIU	0	-	7.47907
93	PIG	0	-	7.53091
94	PIG	0	-	7.53091
95	SGU	0	-	7.54596
96	SGG	0	-	7.60891
97	SGG	0	-	47.73298
98	SGU	0	-	47.88547
99	PIU	0	-	289.67945
100	PIU	0	-	289.67945
101	PIG	0	-	289.73269
102	PIG	0	-	289.73269
103	SGG	0	-	289.78363
104	SGU	0	-	289.81508102
105	SGG	0	-	1020.67936
106	SGU	0	-	999.9
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

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Br1 Cor(1S)	1.999999999	-	-481.782598758
2	Br1 Cor(2S)	1.999999950	-	-60.923358011
3	Br1 Cor(3S)	1.999943134	-	-11.233470821
4	Br1 Val(4S)	1.956448211	-	-0.940117841
5	Br1 Ryd(5S)	0.002268059	-	0.185773563
6	Br1 Ryd(6S)	0.000014047	-	0.916766888
7	Br1 Ryd(7S)	0.000000909	-	6.956051212
8	Br1 Ryd(8S)	0.000000017	-	106.017192109
9	Br1 Ryd(9S)	0.000000000	-	961.510699296
10	Br1 Cor(2p)	1.999999983	-	-56.324363804
11	Br1 Cor(3p)	1.999998331	-	-6.556061169
12	Br1 Val(4p)	1.994606302	-	-0.328554051
13	Br1 Ryd(6p)	0.001004252	-	0.273396574
14	Br1 Ryd(5p)	0.000027299	-	0.258486180
15	Br1 Ryd(7p)	0.000000277	-	4.016912358
16	Br1 Ryd(8p)	0.000000351	-	7.307654863
17	Br1 Ryd(9p)	0.000000000	-	287.766484868
18	Br1 Cor(2p)	1.999999983	-	-56.324363804
19	Br1 Cor(3p)	1.999998331	-	-6.556061169
20	Br1 Val(4p)	1.994606302	-	-0.328554051
21	Br1 Ryd(6p)	0.001004252	-	0.273396574
22	Br1 Ryd(5p)	0.000027299	-	0.258486180
23	Br1 Ryd(7p)	0.000000277	-	4.016912358
24	Br1 Ryd(8p)	0.000000351	-	7.307654863
25	Br1 Ryd(9p)	0.000000000	-	287.766484868
26	Br1 Cor(2p)	1.999999899	-	-56.330346665
27	Br1 Cor(3p)	1.999988999	-	-6.574250338
28	Br1 Val(4p)	1.029891157	-	-0.319073580
29	Br1 Ryd(6p)	0.004578210	-	0.313455015
30	Br1 Ryd(5p)	0.000029264	-	0.223529080
31	Br1 Ryd(7p)	0.000011854	-	4.209135435
32	Br1 Ryd(8p)	0.000001773	-	7.255059696
33	Br1 Ryd(9p)	0.000000003	-	287.756283698
34	Br1 Cor(3d)	1.999995158	-	-2.658270416
35	Br1 Ryd(4d)	0.000004216	-	0.344680233
36	Br1 Ryd(5d)	0.000000317	-	1.901419625
37	Br1 Ryd(6d)	0.000000310	-	5.972962655
38	Br1 Cor(3d)	1.999987590	-	-2.673341926
39	Br1 Ryd(4d)	0.004345525	-	0.392525089
40	Br1 Ryd(5d)	0.000029717	-	1.991478395
41	Br1 Ryd(6d)	0.000000372	-	5.958595500
42	Br1 Cor(3d)	1.999987590	-	-2.673341926
43	Br1 Ryd(4d)	0.004345525	-	0.392525089
44	Br1 Ryd(5d)	0.000029717	-	1.991478395
45	Br1 Ryd(6d)	0.000000372	-	5.958595500
46	Br1 Cor(3d)	1.999995157	-	-2.658270440
47	Br1 Ryd(4d)	0.000004216	-	0.344680204
48	Br1 Ryd(5d)	0.000000317	-	1.901418012
49	Br1 Ryd(6d)	0.000000310	-	5.972959014
50	Br1 Cor(3d)	1.999924433	-	-2.678428310
51	Br1 Ryd(4d)	0.006843685	-	0.607816115
52	Br1 Ryd(5d)	0.000055721	-	2.138365039
53	Br1 Ryd(6d)	0.000000676	-	5.964195742
54	Br2 Cor(1S)	1.999999999	-	-481.782598937
55	Br2 Cor(2S)	1.999999950	-	-60.923357833
56	Br2 Cor(3S)	1.999943134	-	-11.233470821
57	Br2 Val(4S)	1.956448211	-	-0.940117841
58	Br2 Ryd(5S)	0.002268059	-	0.185773563
59	Br2 Ryd(6S)	0.000014047	-	0.916766890
60	Br2 Ryd(7S)	0.000000909	-	6.956051387
61	Br2 Ryd(8S)	0.000000017	-	106.017197914
62	Br2 Ryd(9S)	0.000000000	-	961.510693314
63	Br2 Cor(2p)	1.999999983	-	-56.324363805
64	Br2 Cor(3p)	1.999998331	-	-6.556061168
65	Br2 Val(4p)	1.994606302	-	-0.328554051
66	Br2 Ryd(6p)	0.001004252	-	0.273396574
67	Br2 Ryd(5p)	0.000027299	-	0.258486180
68	Br2 Ryd(7p)	0.000000277	-	4.016912358
69	Br2 Ryd(8p)	0.000000351	-	7.307654858
70	Br2 Ryd(9p)	0.000000000	-	287.766484873
71	Br2 Cor(2p)	1.999999983	-	-56.324363805
72	Br2 Cor(3p)	1.999998331	-	-6.556061168
73	Br2 Val(4p)	1.994606302	-	-0.328554051
74	Br2 Ryd(6p)	0.001004252	-	0.273396574
75	Br2 Ryd(5p)	0.000027299	-	0.258486180
76	Br2 Ryd(7p)	0.000000277	-	4.016912358
77	Br2 Ryd(8p)	0.000000351	-	7.307654858
78	Br2 Ryd(9p)	0.000000000	-	287.766484873
79	Br2 Cor(2p)	1.999999899	-	-56.330346666
80	Br2 Cor(3p)	1.999988999	-	-6.574250338
81	Br2 Val(4p)	1.029891157	-	-0.319073580
82	Br2 Ryd(6p)	0.004578210	-	0.313455015
83	Br2 Ryd(5p)	0.000029264	-	0.223529079
84	Br2 Ryd(7p)	0.000011854	-	4.209135435
85	Br2 Ryd(8p)	0.000001773	-	7.255059691
86	Br2 Ryd(9p)	0.000000003	-	287.756283703
87	Br2 Cor(3d)	1.999995158	-	-2.658270416
88	Br2 Ryd(4d)	0.000004216	-	0.344680233
89	Br2 Ryd(5d)	0.000000317	-	1.901419625
90	Br2 Ryd(6d)	0.000000310	-	5.972962655
91	Br2 Cor(3d)	1.999987590	-	-2.673341926
92	Br2 Ryd(4d)	0.004345525	-	0.392525089
93	Br2 Ryd(5d)	0.000029717	-	1.991478395
94	Br2 Ryd(6d)	0.000000372	-	5.958595500
95	Br2 Cor(3d)	1.999987590	-	-2.673341926
96	Br2 Ryd(4d)	0.004345525	-	0.392525089
97	Br2 Ryd(5d)	0.000029717	-	1.991478395
98	Br2 Ryd(6d)	0.000000372	-	5.958595500
99	Br2 Cor(3d)	1.999995157	-	-2.658270440
100	Br2 Ryd(4d)	0.000004216	-	0.344680204
101	Br2 Ryd(5d)	0.000000317	-	1.901418012
102	Br2 Ryd(6d)	0.000000310	-	5.972959014
103	Br2 Cor(3d)	1.999924433	-	-2.678428310
104	Br2 Ryd(4d)	0.006843685	-	0.607816115
105	Br2 Ryd(5d)	0.000055721	-	2.138365039
106	Br2 Ryd(6d)	0.000000676	-	5.964195742

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)Br1(Br2) 1s(4.42%)p21.46(94.91%)d0.15(0.67%)	1.000046489	-	-0.333947894
2	BD(1)Br2(Br1) 2s(4.42%)p21.46(94.91%)d0.15(0.67%)	1.000046489	-	-0.333947894
3	CR(1)Br1 s(100.00%)	1.999999999	-	-481.782598778
4	CR(2)Br1 s(100.00%)	1.999999950	-	-60.923358262
5	CR(3)Br1 s(100.00%)	1.999943134	-	-11.233456317
6	CR(4)Br1 s(0.00%)p1.00(100.00%)	1.999999983	-	-56.324363687
7	CR(5)Br1 s(0.00%)p1.00(100.00%)	1.999998329	-	-6.556058563
8	CR(6)Br1 s(0.00%)p1.00(100.00%)	1.999999983	-	-56.324363687
9	CR(7)Br1 s(0.00%)p1.00(100.00%)	1.999998329	-	-6.556058563
10	CR(8)Br1 s(0.00%)p1.00(100.00%)	1.999999899	-	-56.330346653
11	CR(9)Br1 s(0.00%)p1.00(100.00%)	1.999988999	-	-6.574250372
12	CR(10)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995158	-	-2.658270416
13	CR(11)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999987581	-	-2.673341807
14	CR(12)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999987581	-	-2.673341807
15	CR(13)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995157	-	-2.658270440
16	CR(14)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999924433	-	-2.678428283
17	CR(1)Br2 s(100.00%)	1.999999999	-	-481.782598957
18	CR(2)Br2 s(100.00%)	1.999999950	-	-60.923358084
19	CR(3)Br2 s(100.00%)	1.999943134	-	-11.233456317
20	CR(4)Br2 s(0.00%)p1.00(100.00%)	1.999999983	-	-56.324363688
21	CR(5)Br2 s(0.00%)p1.00(100.00%)	1.999998329	-	-6.556058563
22	CR(6)Br2 s(0.00%)p1.00(100.00%)	1.999999983	-	-56.324363688
23	CR(7)Br2 s(0.00%)p1.00(100.00%)	1.999998329	-	-6.556058563
24	CR(8)Br2 s(0.00%)p1.00(100.00%)	1.999999899	-	-56.330346654
25	CR(9)Br2 s(0.00%)p1.00(100.00%)	1.999988999	-	-6.574250372
26	CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995158	-	-2.658270416
27	CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999987581	-	-2.673341807
28	CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999987581	-	-2.673341807
29	CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999995157	-	-2.658270440
30	CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999924433	-	-2.678428283
31	LP(1)Br1 s(95.73%)p0.04(4.27%)d0.00(0.00%)	1.999891408	-	-0.918420445
32	LP(2)Br1 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.995873047	-	-0.328733008
33	LP(3)Br1 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.995873047	-	-0.328733008
34	LP(1)Br2 s(95.73%)p0.04(4.27%)d0.00(0.00%)	1.999891408	-	-0.918420445
35	LP(2)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.995873047	-	-0.328733008
36	LP(3)Br2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.995873047	-	-0.328733008
37	RY*(1)Br1 s(0.00%)p1.00(11.35%)d7.81(88.65%)	0.004132751	-	0.364081655
38	RY*(2)Br1 s(0.00%)p1.00(11.35%)d7.81(88.65%)	0.004132751	-	0.364081655
39	RY*(3)Br1 s(20.03%)p0.35(7.06%)d3.64(72.91%)	0.000136826	-	0.706771877
40	RY*(4)Br1 s(20.25%)p3.61(73.10%)d0.33(6.65%)	0.000042556	-	0.366450608
41	RY*(5)Br1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	961.506921283
42	RY*(6)Br1 s(0.00%)p1.00(88.67%)d0.13(11.33%)	0.000006472	-	0.377179263
43	RY*(7)Br1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000368	-	0.174890089
44	RY*(8)Br1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000211	-	4.017388324
45	RY*(9)Br1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000299	-	7.307080444
46	RY*(10)Br1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	287.766332486
47	RY*(11)Br1 s(0.00%)p1.00(88.67%)d0.13(11.33%)	0.000006472	-	0.377179263
48	RY*(12)Br1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000368	-	0.174889990
49	RY*(13)Br1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000211	-	4.017396312
50	RY*(14)Br1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000299	-	7.307076094
51	RY*(15)Br1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	287.766332482
52	RY*(16)Br1 s(53.59%)p0.55(29.24%)d0.32(17.17%)	0.000005009	-	0.251413100
53	RY*(17)Br1 s(5.99%)p15.35(92.02%)d0.33(1.99%)	0.000006282	-	0.187192855
54	RY*(18)Br1 s(0.86%)p99.99(98.23%)d1.07(0.91%)	0.000001402	-	4.159661366
55	RY*(19)Br1 s(0.06%)p99.99(99.93%)d0.07(0.00%)	0.000000785	-	7.240902176
56	RY*(20)Br1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000002	-	287.746713420
57	RY*(21)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000004216	-	0.344680233
58	RY*(22)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000317	-	1.901419625
59	RY*(23)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000310	-	5.972962655
60	RY*(24)Br1 s(95.24%)p0.00(0.03%)d0.05(4.74%)	0.000007900	-	1.027427678
61	RY*(25)Br1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000683	-	1.999503891
62	RY*(26)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000274	-	5.959253791
63	RY*(27)Br1 s(98.23%)p0.00(0.07%)d0.02(1.71%)	0.000000481	-	6.807664090
64	RY*(28)Br1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000683	-	1.999500528
65	RY*(29)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000274	-	5.959253617
66	RY*(30)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000004216	-	0.344680204
67	RY*(31)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000317	-	1.901418012
68	RY*(32)Br1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000310	-	5.972959014
69	RY*(33)Br1 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000010	-	105.998549709
70	RY*(34)Br1 s(4.71%)p0.24(1.14%)d19.98(94.15%)	0.000004009	-	2.183554392
71	RY*(35)Br1 s(0.90%)p0.01(0.01%)d99.99(99.09%)	0.000000430	-	5.864263011
72	RY*(1)Br2 s(0.00%)p1.00(11.35%)d7.81(88.65%)	0.004132751	-	0.364081655
73	RY*(2)Br2 s(0.00%)p1.00(11.35%)d7.81(88.65%)	0.004132751	-	0.364081655
74	RY*(3)Br2 s(20.03%)p0.35(7.06%)d3.64(72.91%)	0.000136826	-	0.706771877
75	RY*(4)Br2 s(20.25%)p3.61(73.10%)d0.33(6.65%)	0.000042556	-	0.366450608
76	RY*(5)Br2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	961.506915301
77	RY*(6)Br2 s(0.00%)p1.00(88.67%)d0.13(11.33%)	0.000006472	-	0.377179263
78	RY*(7)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000368	-	0.174890089
79	RY*(8)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000211	-	4.017388324
80	RY*(9)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000299	-	7.307080439
81	RY*(10)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	287.766332491
82	RY*(11)Br2 s(0.00%)p1.00(88.67%)d0.13(11.33%)	0.000006472	-	0.377179263
83	RY*(12)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000368	-	0.174889990
84	RY*(13)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000211	-	4.017396312
85	RY*(14)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000299	-	7.307076090
86	RY*(15)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	287.766332487
87	RY*(16)Br2 s(53.59%)p0.55(29.24%)d0.32(17.17%)	0.000005009	-	0.251413100
88	RY*(17)Br2 s(5.99%)p15.35(92.02%)d0.33(1.99%)	0.000006282	-	0.187192855
89	RY*(18)Br2 s(0.86%)p99.99(98.23%)d1.07(0.91%)	0.000001402	-	4.159661366
90	RY*(19)Br2 s(0.06%)p99.99(99.93%)d0.07(0.00%)	0.000000785	-	7.240902172
91	RY*(20)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000002	-	287.746713425
92	RY*(21)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000004216	-	0.344680233
93	RY*(22)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000317	-	1.901419625
94	RY*(23)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000310	-	5.972962655
95	RY*(24)Br2 s(95.24%)p0.00(0.03%)d0.05(4.74%)	0.000007900	-	1.027427680
96	RY*(25)Br2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000683	-	1.999503891
97	RY*(26)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000274	-	5.959253791
98	RY*(27)Br2 s(98.23%)p0.00(0.07%)d0.02(1.71%)	0.000000481	-	6.807664260
99	RY*(28)Br2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000683	-	1.999500528
100	RY*(29)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000274	-	5.959253617
101	RY*(30)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000004216	-	0.344680204
102	RY*(31)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000317	-	1.901418012
103	RY*(32)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000310	-	5.972959014
104	RY*(33)Br2 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000010	-	105.998555512
105	RY*(34)Br2 s(4.71%)p0.24(1.14%)d19.98(94.15%)	0.000004009	-	2.183554398
106	RY*(35)Br2 s(0.90%)p0.01(0.01%)d99.99(99.09%)	0.000000430	-	5.864263011

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)Br1-Br2	2860, 2861	1.999999999	-	-0.545682271
2	CR(1)Br1	2862	1.999999999	-	-481.782598778
3	CR(2)Br1	2863	1.999999950	-	-60.923358262
4	CR(3)Br1	2864	1.999943132	-	-11.233456311
5	CR(4)Br1	2865	1.999999983	-	-56.324363687
6	CR(5)Br1	2866	1.999998328	-	-6.556058560
7	CR(6)Br1	2867	1.999999983	-	-56.324363687
8	CR(7)Br1	2868	1.999998329	-	-6.556058563
9	CR(8)Br1	2869	1.999999899	-	-56.330346653
10	CR(9)Br1	2870	1.999988999	-	-6.574250372
11	CR(10)Br1	2871	1.999995158	-	-2.658270416
12	CR(11)Br1	2872	1.999987581	-	-2.673341807
13	CR(12)Br1	2873	1.999987581	-	-2.673341807
14	CR(13)Br1	2874	1.999995157	-	-2.658270440
15	CR(14)Br1	2875	1.999924433	-	-2.678428283
16	CR(1)Br2	2876	1.999999999	-	-481.782598957
17	CR(2)Br2	2877	1.999999950	-	-60.923358084
18	CR(3)Br2	2878	1.999943132	-	-11.233456311
19	CR(4)Br2	2879	1.999999983	-	-56.324363688
20	CR(5)Br2	2880	1.999998329	-	-6.556058563
21	CR(6)Br2	2881	1.999999983	-	-56.324363688
22	CR(7)Br2	2882	1.999998329	-	-6.556058563
23	CR(8)Br2	2883	1.999999899	-	-56.330346654
24	CR(9)Br2	2884	1.999988999	-	-6.574250372
25	CR(10)Br2	2885	1.999995158	-	-2.658270416
26	CR(11)Br2	2886	1.999987581	-	-2.673341807
27	CR(12)Br2	2887	1.999987581	-	-2.673341807
28	CR(13)Br2	2888	1.999995157	-	-2.658270440
29	CR(14)Br2	2889	1.999924433	-	-2.678428283
30	LP(1)Br1	2890	1.999891407	-	-0.918420444
31	LP(2)Br1	2891	1.995873046	-	-0.328733008
32	LP(3)Br1	2892	1.995873047	-	-0.328733008
33	LP(1)Br2	2893	1.999891407	-	-0.918420444
34	LP(2)Br2	2894	1.995873047	-	-0.328733008
35	LP(3)Br2	2895	1.995873047	-	-0.328733008
36	RY*(1)Br1	2896	0.004132751	-	0.364081655
37	RY*(2)Br1	2897	0.004132751	-	0.364081655
38	RY*(3)Br1	2898	0.000136826	-	0.706771877
39	RY*(4)Br1	2899	0.000042556	-	0.366450608
40	RY*(5)Br1	2900	0.000000000	-	961.506921283
41	RY*(6)Br1	2901	0.000006472	-	0.377179263
42	RY*(7)Br1	2902	0.000000368	-	0.174890089
43	RY*(8)Br1	2903	0.000000211	-	4.017388324
44	RY*(9)Br1	2904	0.000000299	-	7.307080444
45	RY*(10)Br1	2905	0.000000000	-	287.766332486
46	RY*(11)Br1	2906	0.000006472	-	0.377179263
47	RY*(12)Br1	2907	0.000000368	-	0.174889990
48	RY*(13)Br1	2908	0.000000211	-	4.017396312
49	RY*(14)Br1	2909	0.000000299	-	7.307076094
50	RY*(15)Br1	2910	0.000000000	-	287.766332482
51	RY*(16)Br1	2911	0.000005009	-	0.251413100
52	RY*(17)Br1	2912	0.000006282	-	0.187192855
53	RY*(18)Br1	2913	0.000001402	-	4.159661366
54	RY*(19)Br1	2914	0.000000785	-	7.240902176
55	RY*(20)Br1	2915	0.000000002	-	287.746713420
56	RY*(21)Br1	2916	0.000004216	-	0.344680233
57	RY*(22)Br1	2917	0.000000317	-	1.901419625
58	RY*(23)Br1	2918	0.000000310	-	5.972962655
59	RY*(24)Br1	2919	0.000007900	-	1.027427678
60	RY*(25)Br1	2920	0.000000683	-	1.999503891
61	RY*(26)Br1	2921	0.000000274	-	5.959253791
62	RY*(27)Br1	2922	0.000000481	-	6.807664090
63	RY*(28)Br1	2923	0.000000683	-	1.999500528
64	RY*(29)Br1	2924	0.000000274	-	5.959253617
65	RY*(30)Br1	2925	0.000004216	-	0.344680204
66	RY*(31)Br1	2926	0.000000317	-	1.901418012
67	RY*(32)Br1	2927	0.000000310	-	5.972959014
68	RY*(33)Br1	2928	0.000000010	-	105.998549709
69	RY*(34)Br1	2929	0.000004009	-	2.183554392
70	RY*(35)Br1	2930	0.000000430	-	5.864263011
71	RY*(1)Br2	2931	0.004132751	-	0.364081655
72	RY*(2)Br2	2932	0.004132751	-	0.364081655
73	RY*(3)Br2	2933	0.000136826	-	0.706771877
74	RY*(4)Br2	2934	0.000042556	-	0.366450608
75	RY*(5)Br2	2935	0.000000000	-	961.506915301
76	RY*(6)Br2	2936	0.000006472	-	0.377179263
77	RY*(7)Br2	2937	0.000000368	-	0.174890089
78	RY*(8)Br2	2938	0.000000211	-	4.017388324
79	RY*(9)Br2	2939	0.000000299	-	7.307080439
80	RY*(10)Br2	2940	0.000000000	-	287.766332491
81	RY*(11)Br2	2941	0.000006472	-	0.377179263
82	RY*(12)Br2	2942	0.000000368	-	0.174889990
83	RY*(13)Br2	2943	0.000000211	-	4.017396312
84	RY*(14)Br2	2944	0.000000299	-	7.307076090
85	RY*(15)Br2	2945	0.000000000	-	287.766332487
86	RY*(16)Br2	2946	0.000005009	-	0.251413100
87	RY*(17)Br2	2947	0.000006282	-	0.187192855
88	RY*(18)Br2	2948	0.000001402	-	4.159661366
89	RY*(19)Br2	2949	0.000000785	-	7.240902172
90	RY*(20)Br2	2950	0.000000002	-	287.746713425
91	RY*(21)Br2	2951	0.000004216	-	0.344680233
92	RY*(22)Br2	2952	0.000000317	-	1.901419625
93	RY*(23)Br2	2953	0.000000310	-	5.972962655
94	RY*(24)Br2	2954	0.000007900	-	1.027427680
95	RY*(25)Br2	2955	0.000000683	-	1.999503891
96	RY*(26)Br2	2956	0.000000274	-	5.959253791
97	RY*(27)Br2	2957	0.000000481	-	6.807664260
98	RY*(28)Br2	2958	0.000000683	-	1.999500528
99	RY*(29)Br2	2959	0.000000274	-	5.959253617
100	RY*(30)Br2	2960	0.000004216	-	0.344680204
101	RY*(31)Br2	2961	0.000000317	-	1.901418012
102	RY*(32)Br2	2962	0.000000310	-	5.972959014
103	RY*(33)Br2	2963	0.000000010	-	105.998555512
104	RY*(34)Br2	2964	0.000004009	-	2.183554398
105	RY*(35)Br2	2965	0.000000430	-	5.864263011
106	BD*(1)Br1-Br2		0.000092978	-	-0.122213517

I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY