WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H5Br
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-2803.35368032 Hartree
Dipole Moment	1.8215 Debye
Server	batch (55468)
CPU time	55.9 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.6694461	0.18911236586
b	0.9831610	0.03279472094
c	0.8378638	0.02794812803

Atom	Symbol	Charge
1	C	-0.129364
2	C	-0.124594
3	C	-0.129364
4	C	-0.146195
5	C	0.081945
6	C	-0.146195
7	H	0.154311
8	Br	-0.134263
9	H	0.154311
10	H	0.140990
11	H	0.137429
12	H	0.140990

Display Range		- / 130
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-482.90854 Hartree
2	A1	2	-61.87041 Hartree
3	A1	2	-56.39168 Hartree
4	B2	2	-56.38761 Hartree
5	B1	2	-56.38754 Hartree
6	A1	2	-10.24782 Hartree
7	B2	2	-10.20468 Hartree
8	A1	2	-10.20468 Hartree
9	A1	2	-10.20335 Hartree
10	B2	2	-10.20330 Hartree
11	A1	2	-10.20036 Hartree
12	A1	2	-8.58190 Hartree
13	A1	2	-6.53582 Hartree
14	B1	2	-6.52314 Hartree
15	B2	2	-6.52289 Hartree
16	A1	2	-2.65154 Hartree
17	B1	2	-2.64793 Hartree
18	B2	2	-2.64774 Hartree
19	A2	2	-2.63762 Hartree
20	A1	2	-2.63762 Hartree
21	A1	2	-0.87302 Hartree
22	A1	2	-0.79960 Hartree
23	B2	2	-0.75842 Hartree
24	A1	2	-0.72275 Hartree
25	B2	2	-0.61864 Hartree
26	A1	2	-0.59905 Hartree
27	A1	2	-0.52400 Hartree
28	A1	2	-0.46507 Hartree
29	B2	2	-0.46326 Hartree
30	B2	2	-0.43461 Hartree
31	A1	2	-0.41910 Hartree
32	B1	2	-0.38626 Hartree
33	B2	2	-0.36069 Hartree
34	A1	2	-0.35339 Hartree
35	B1	2	-0.31118 Hartree
36	B2	2	-0.28500 Hartree
37	A2	2	-0.26263 Hartree
38	B1	2	-0.24190 Hartree
39	B1	0	-0.01258 Hartree
40	A2	0	-0.01258 Hartree
41	A1	0	0.00738 Hartree
42	A1	0	0.10151 Hartree
43	B2	0	0.13531 Hartree
44	B1	0	0.14569 Hartree
45	A1	0	0.15510 Hartree
46	A1	0	0.17391 Hartree
47	B2	0	0.17778 Hartree
48	A1	0	0.23998 Hartree
49	B2	0	0.27836 Hartree
50	A1	0	0.29398 Hartree
51	B2	0	0.29698 Hartree
52	A1	0	0.32259 Hartree
53	B2	0	0.41430 Hartree
54	A1	0	0.44696 Hartree
55	B2	0	0.46229 Hartree
56	B1	0	0.46509 Hartree
57	A2	0	0.46678 Hartree
58	A1	0	0.48021 Hartree
59	B1	0	0.49067 Hartree
60	A1	0	0.53151 Hartree
61	B1	0	0.53226 Hartree
62	A1	0	0.55369 Hartree
63	B2	0	0.56390 Hartree
64	A1	0	0.58151 Hartree
65	A2	0	0.59202 Hartree
66	B2	0	0.59726 Hartree
67	A1	0	0.60152 Hartree
68	B2	0	0.61073 Hartree
69	B1	0	0.62919 Hartree
70	A2	0	0.66327 Hartree
71	B1	0	0.70165 Hartree
72	A1	0	0.73313 Hartree
73	B1	0	0.77878 Hartree
74	A1	0	0.78623 Hartree
75	B2	0	0.82296 Hartree
76	A1	0	0.83176 Hartree
77	B2	0	0.83397 Hartree
78	B2	0	0.87910 Hartree
79	A1	0	0.88785 Hartree
80	A1	0	0.91855 Hartree
81	B2	0	0.94595 Hartree
82	A1	0	0.98108 Hartree
83	B2	0	0.98867 Hartree
84	A1	0	1.08339 Hartree
85	B2	0	1.11102 Hartree
86	A1	0	1.14520 Hartree
87	A1	0	1.20883 Hartree
88	A2	0	1.24208 Hartree
89	B2	0	1.24418 Hartree
90	B1	0	1.40196 Hartree
91	A1	0	1.40943 Hartree
92	B2	0	1.42703 Hartree
93	A2	0	1.46309 Hartree
94	B1	0	1.47822 Hartree
95	A2	0	1.49802 Hartree
96	B1	0	1.55883 Hartree
97	A1	0	1.57810 Hartree
98	A1	0	1.75971 Hartree
99	B2	0	1.79185 Hartree
100	A1	0	1.84555 Hartree
101	A1	0	1.87478 Hartree
102	A1	0	1.95144 Hartree
103	B2	0	1.95713 Hartree
104	B2	0	2.05464 Hartree
105	A1	0	2.06226 Hartree
106	B1	0	2.13258 Hartree
107	A1	0	2.13564 Hartree
108	A2	0	2.13623 Hartree
109	B2	0	2.14838 Hartree
110	B1	0	2.28978 Hartree
111	A2	0	2.29124 Hartree
112	B1	0	2.30649 Hartree
113	A1	0	2.50838 Hartree
114	B2	0	2.56442 Hartree
115	A2	0	2.63902 Hartree
116	A1	0	2.64819 Hartree
117	B2	0	2.70355 Hartree
118	B2	0	2.71849 Hartree
119	A1	0	2.72699 Hartree
120	A1	0	2.75688 Hartree
121	B2	0	3.00715 Hartree
122	A1	0	3.37087 Hartree
123	A1	0	4.06344 Hartree
124	A1	0	4.09452 Hartree
125	B2	0	4.10210 Hartree
126	A1	0	4.31027 Hartree
127	B2	0	4.31441 Hartree
128	A1	0	4.64678 Hartree
129	A1	0	8.60811 Hartree
130	A1	0	72.79321 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.22505
2	C	-0.24038
3	C	-0.22505
4	C	-0.25142
5	C	-0.10890
6	C	-0.25142
7	H	0.25731
8	Br	0.05155
9	H	0.25731
10	H	0.24615
11	H	0.24377
12	H	0.24615

Display Range		- / 130
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997900	-10.203338744 Hartree
2	C1 Val(2s)	0.965497918	-0.101841553 Hartree
3	C1 Ryd(3s)	0.000406371	1.263939483 Hartree
4	C1 Ryd(4s)	0.000056778	4.004060836 Hartree
5	C1 Val(2p)	0.990599945	-0.110696821 Hartree
6	C1 Ryd(3p)	0.000595069	0.613892689 Hartree
7	C1 Val(2p)	1.168850312	-0.044568822 Hartree
8	C1 Ryd(3p)	0.004784296	1.007576389 Hartree
9	C1 Val(2p)	1.086678150	-0.016414685 Hartree
10	C1 Ryd(3p)	0.004099124	0.787836004 Hartree
11	C1 Ryd(3d)	0.000396151	1.824487195 Hartree
12	C1 Ryd(3d)	0.000527511	1.906832451 Hartree
13	C1 Ryd(3d)	0.000969126	2.354204541 Hartree
14	C1 Ryd(3d)	0.000875298	2.219935605 Hartree
15	C1 Ryd(3d)	0.000717939	2.388153967 Hartree
16	C2 Cor(1s)	1.999997884	-10.200387636 Hartree
17	C2 Val(2s)	0.966637427	-0.101292651 Hartree
18	C2 Ryd(3s)	0.000428832	1.216811693 Hartree
19	C2 Ryd(4s)	0.000059630	4.046997998 Hartree
20	C2 Val(2p)	0.999324238	-0.109531086 Hartree
21	C2 Ryd(3p)	0.000775166	0.615704415 Hartree
22	C2 Val(2p)	1.059703864	-0.004480616 Hartree
23	C2 Ryd(3p)	0.003631786	0.686825786 Hartree
24	C2 Val(2p)	1.201261706	-0.054335864 Hartree
25	C2 Ryd(3p)	0.005094242	1.102781306 Hartree
26	C2 Ryd(3d)	0.000516316	1.935352123 Hartree
27	C2 Ryd(3d)	0.000355711	1.789078465 Hartree
28	C2 Ryd(3d)	0.000791868	2.370989124 Hartree
29	C2 Ryd(3d)	0.000651709	2.351573026 Hartree
30	C2 Ryd(3d)	0.001154284	2.225738087 Hartree
31	C3 Cor(1s)	1.999997900	-10.203338744 Hartree
32	C3 Val(2s)	0.965497918	-0.101841553 Hartree
33	C3 Ryd(3s)	0.000406371	1.263939483 Hartree
34	C3 Ryd(4s)	0.000056778	4.004060836 Hartree
35	C3 Val(2p)	0.990599945	-0.110696821 Hartree
36	C3 Ryd(3p)	0.000595069	0.613892689 Hartree
37	C3 Val(2p)	1.168850312	-0.044568822 Hartree
38	C3 Ryd(3p)	0.004784296	1.007576389 Hartree
39	C3 Val(2p)	1.086678150	-0.016414685 Hartree
40	C3 Ryd(3p)	0.004099124	0.787836004 Hartree
41	C3 Ryd(3d)	0.000396151	1.824487195 Hartree
42	C3 Ryd(3d)	0.000527511	1.906832451 Hartree
43	C3 Ryd(3d)	0.000969126	2.354204541 Hartree
44	C3 Ryd(3d)	0.000875298	2.219935605 Hartree
45	C3 Ryd(3d)	0.000717939	2.388153967 Hartree
46	C4 Cor(1s)	1.999997842	-10.204607358 Hartree
47	C4 Val(2s)	0.962085563	-0.099226259 Hartree
48	C4 Ryd(3s)	0.000837451	1.094078727 Hartree
49	C4 Ryd(4s)	0.000076218	4.168449073 Hartree
50	C4 Val(2p)	0.998302961	-0.112647213 Hartree
51	C4 Ryd(3p)	0.000793132	0.613619376 Hartree
52	C4 Val(2p)	1.172631667	-0.054867968 Hartree
53	C4 Ryd(3p)	0.004675982	0.973014331 Hartree
54	C4 Val(2p)	1.103123905	-0.025711845 Hartree
55	C4 Ryd(3p)	0.005333712	0.794679512 Hartree
56	C4 Ryd(3d)	0.000404584	1.824056761 Hartree
57	C4 Ryd(3d)	0.000478238	1.884327791 Hartree
58	C4 Ryd(3d)	0.001039099	2.328458202 Hartree
59	C4 Ryd(3d)	0.000915378	2.220806711 Hartree
60	C4 Ryd(3d)	0.000725411	2.371849786 Hartree
61	C5 Cor(1s)	1.999997668	-10.247791574 Hartree
62	C5 Val(2s)	0.954981510	-0.151981381 Hartree
63	C5 Ryd(3s)	0.000707663	1.132794739 Hartree
64	C5 Ryd(4s)	0.000062705	4.139533898 Hartree
65	C5 Val(2p)	1.069738155	-0.140269031 Hartree
66	C5 Ryd(3p)	0.001051377	0.642190430 Hartree
67	C5 Val(2p)	1.100181514	-0.036673625 Hartree
68	C5 Ryd(3p)	0.006715905	0.785090668 Hartree
69	C5 Val(2p)	0.964229311	-0.119310466 Hartree
70	C5 Ryd(3p)	0.006239622	1.023352098 Hartree
71	C5 Ryd(3d)	0.000672297	1.928754814 Hartree
72	C5 Ryd(3d)	0.000862479	1.796578469 Hartree
73	C5 Ryd(3d)	0.001048020	2.402469529 Hartree
74	C5 Ryd(3d)	0.000754050	2.346378272 Hartree
75	C5 Ryd(3d)	0.001658865	2.069024821 Hartree
76	C6 Cor(1s)	1.999997842	-10.204607358 Hartree
77	C6 Val(2s)	0.962085563	-0.099226259 Hartree
78	C6 Ryd(3s)	0.000837451	1.094078727 Hartree
79	C6 Ryd(4s)	0.000076218	4.168449073 Hartree
80	C6 Val(2p)	0.998302961	-0.112647213 Hartree
81	C6 Ryd(3p)	0.000793132	0.613619376 Hartree
82	C6 Val(2p)	1.172631667	-0.054867968 Hartree
83	C6 Ryd(3p)	0.004675982	0.973014331 Hartree
84	C6 Val(2p)	1.103123905	-0.025711845 Hartree
85	C6 Ryd(3p)	0.005333712	0.794679512 Hartree
86	C6 Ryd(3d)	0.000404584	1.824056761 Hartree
87	C6 Ryd(3d)	0.000478238	1.884327791 Hartree
88	C6 Ryd(3d)	0.001039099	2.328458202 Hartree
89	C6 Ryd(3d)	0.000915378	2.220806711 Hartree
90	C6 Ryd(3d)	0.000725411	2.371849786 Hartree
91	H7 Val(1s)	0.741647695	0.102859176 Hartree
92	H7 Ryd(2s)	0.001043955	0.580405307 Hartree
93	Br8 Cor(2s)	1.999999908	-50.771249384 Hartree
94	Br8 Cor(1s)	2.000000000	-475.025558920 Hartree
95	Br8 Cor(3s)	1.999938216	-27.534847632 Hartree
96	Br8 Val(4s)	1.866970636	-0.701660951 Hartree
97	Br8 Ryd(5s)	0.002517450	0.503499137 Hartree
98	Br8 Ryd(6s)	0.000020633	1.584347948 Hartree
99	Br8 Ryd(7s)	0.000000716	42.673400154 Hartree
100	Br8 Ryd(8s)	0.000000151	38.608162944 Hartree
101	Br8 Cor(2p)	1.999999956	-22.448647227 Hartree
102	Br8 Cor(3p)	1.999997987	-40.461934602 Hartree
103	Br8 Val(4p)	1.938868693	-0.280946424 Hartree
104	Br8 Ryd(5p)	0.000841102	0.530282064 Hartree
105	Br8 Cor(2p)	1.999999953	-22.448402821 Hartree
106	Br8 Cor(3p)	1.999989508	-40.461801188 Hartree
107	Br8 Val(4p)	1.975693431	-0.282192810 Hartree
108	Br8 Ryd(5p)	0.000792864	0.557915437 Hartree
109	Br8 Cor(2p)	1.999999718	-22.459924260 Hartree
110	Br8 Cor(3p)	1.999962753	-40.466664471 Hartree
111	Br8 Val(4p)	1.150085264	-0.226017536 Hartree
112	Br8 Ryd(5p)	0.003053245	0.538273464 Hartree
113	Br8 Cor(3d)	1.999998061	-2.637621938 Hartree
114	Br8 Ryd(4d)	0.000081879	0.481912570 Hartree
115	Br8 Cor(3d)	1.999997881	-2.647949054 Hartree
116	Br8 Ryd(4d)	0.002723521	0.598898644 Hartree
117	Br8 Cor(3d)	1.999996013	-2.647759869 Hartree
118	Br8 Ryd(4d)	0.001070009	0.836360627 Hartree
119	Br8 Cor(3d)	1.999997487	-2.637621818 Hartree
120	Br8 Ryd(4d)	0.000051184	0.522547223 Hartree
121	Br8 Cor(3d)	1.999984814	-2.651521556 Hartree
122	Br8 Ryd(4d)	0.005818905	0.950767375 Hartree
123	H9 Val(1s)	0.741647695	0.102859176 Hartree
124	H9 Ryd(2s)	0.001043955	0.580405307 Hartree
125	H10 Val(1s)	0.753083484	0.098781540 Hartree
126	H10 Ryd(2s)	0.000767257	0.574946062 Hartree
127	H11 Val(1s)	0.755484059	0.098774697 Hartree
128	H11 Ryd(2s)	0.000747357	0.575907859 Hartree
129	H12 Val(1s)	0.753083484	0.098781540 Hartree
130	H12 Ryd(2s)	0.000767257	0.574946062 Hartree

Display Range		- / 130
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997900	-10.203338744 Hartree
2	CR(1)C2 s(100.00%)	1.999997884	-10.200387636 Hartree
3	CR(1)C3 s(100.00%)	1.999997900	-10.203338744 Hartree
4	CR(1)C4 s(100.00%)	1.999997842	-10.204607358 Hartree
5	CR(1)C5 s(100.00%)	1.999997668	-10.247791574 Hartree
6	CR(1)C6 s(100.00%)	1.999997842	-10.204607358 Hartree
7	CR(1)Br8 s(100.00%)	1.999999908	-50.771249384 Hartree
8	CR(2)Br8 s(100.00%)	2.000000000	-475.025558920 Hartree
9	CR(3)Br8 s(100.00%)	1.999938216	-27.534847632 Hartree
10	CR(4)Br8 s(0.00%)p1.00(100.00%)	1.999999956	-22.448647227 Hartree
11	CR(5)Br8 s(0.00%)p1.00(100.00%)	1.999997987	-40.461934602 Hartree
12	CR(6)Br8 s(0.00%)p1.00(100.00%)	1.999999953	-22.448402821 Hartree
13	CR(7)Br8 s(0.00%)p1.00(100.00%)	1.999989508	-40.461801188 Hartree
14	CR(8)Br8 s(0.00%)p1.00(100.00%)	1.999999718	-22.459924260 Hartree
15	CR(9)Br8 s(0.00%)p1.00(100.00%)	1.999962753	-40.466664471 Hartree
16	CR(10)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999998061	-2.637621938 Hartree
17	CR(11)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997881	-2.647949054 Hartree
18	CR(12)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999996013	-2.647759869 Hartree
19	CR(13)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999997487	-2.637621818 Hartree
20	CR(14)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999984814	-2.651521556 Hartree
21	LP(1)Br8 s(86.77%)p0.15(13.22%)d0.00(0.00%)	1.994987938	-0.678075532 Hartree
22	LP(2)Br8 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.976428604	-0.282217489 Hartree
23	LP(3)Br8 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.939854649	-0.281062609 Hartree
24	BD(1)C1(C2) 1s(35.64%)p1.80(64.30%)d0.00(0.06%)	0.999714287	-0.010818237 Hartree
25	BD(1)C2(C1) 2s(35.34%)p1.83(64.60%)d0.00(0.07%)	0.996255525	-0.008498298 Hartree
26	BD(1)C1(C6) 1s(35.28%)p1.83(64.66%)d0.00(0.06%)	0.985348283	-0.007441500 Hartree
27	BD(1)C6(C1) 6s(35.66%)p1.80(64.28%)d0.00(0.07%)	1.003527868	-0.013791647 Hartree
28	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.991069942	-0.111444797 Hartree
29	BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.998781004	-0.113527108 Hartree
30	BD(1)C1(H12) 1s(28.99%)p2.45(70.93%)d0.00(0.08%)	1.240946791	-0.127019545 Hartree
31	BD(1)H12(C1) 12s(100.00%)	0.753082451	0.099410604 Hartree
32	BD(1)C2(C3) 2s(35.34%)p1.83(64.60%)d0.00(0.07%)	0.996255525	-0.008498298 Hartree
33	BD(1)C3(C2) 3s(35.64%)p1.80(64.30%)d0.00(0.06%)	0.999714287	-0.010818237 Hartree
34	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.999876799	-0.110425705 Hartree
35	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.991068879	-0.111437667 Hartree
36	BD(1)C2(H11) 2s(29.23%)p2.42(70.69%)d0.00(0.08%)	1.239964608	-0.125530348 Hartree
37	BD(1)H11(C2) 11s(100.00%)	0.755483195	0.099348136 Hartree
38	BD(1)C3(C4) 3s(35.28%)p1.83(64.66%)d0.00(0.06%)	0.985348283	-0.007441500 Hartree
39	BD(1)C4(C3) 4s(35.66%)p1.80(64.28%)d0.00(0.07%)	1.003527868	-0.013791647 Hartree
40	BD(1)C3(H10) 3s(28.99%)p2.45(70.93%)d0.00(0.08%)	1.240946791	-0.127019545 Hartree
41	BD(1)H10(C3) 10s(100.00%)	0.753082451	0.099410604 Hartree
42	BD(1)C4(C5) 4s(34.90%)p1.86(65.03%)d0.00(0.07%)	0.987082837	-0.015643852 Hartree
43	BD(1)C5(C4) 5s(39.31%)p1.54(60.63%)d0.00(0.06%)	1.018953025	-0.039086120 Hartree
44	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.998692456	-0.112500076 Hartree
45	BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.069637129	-0.139283169 Hartree
46	BD(1)C4(H9) 4s(29.37%)p2.40(70.56%)d0.00(0.07%)	1.252724810	-0.132219274 Hartree
47	BD(1)H9(C4) 9s(100.00%)	0.741645805	0.103720481 Hartree
48	BD(1)C5(C6) 5s(39.31%)p1.54(60.63%)d0.00(0.06%)	1.018953025	-0.039086120 Hartree
49	BD(1)C6(C5) 6s(34.90%)p1.86(65.03%)d0.00(0.07%)	0.987082837	-0.015643852 Hartree
50	BD(1)C5(Br8) 5s(21.34%)p3.68(78.52%)d0.01(0.13%)	0.985792339	-0.217407339 Hartree
51	BD(1)Br8(C5) 8s(13.39%)p6.43(86.06%)d0.04(0.56%)	1.032979732	-0.234527111 Hartree
52	BD(1)C6(H7) 6s(29.37%)p2.40(70.56%)d0.00(0.07%)	1.252724810	-0.132219274 Hartree
53	BD(1)H7(C6) 7s(100.00%)	0.741645805	0.103720481 Hartree
54	RY(1)C1 s(0.14%)p99.99(92.51%)d51.74(7.35%)	0.004642120	1.252226824 Hartree
55	RY(2)C1 s(0.11%)p99.99(98.43%)d13.29(1.46%)	0.002028712	0.715830515 Hartree
56	RY(3)C1 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000684775	1.934228426 Hartree
57	RY(4)C1 s(0.00%)p1.00(87.59%)d0.14(12.41%)	0.000362830	0.727634795 Hartree
58	RY(5)C1 s(4.22%)p0.38(1.61%)d22.29(94.17%)	0.000118560	2.287203952 Hartree
59	RY(6)C1 s(92.92%)p0.00(0.03%)d0.08(7.05%)	0.000102645	1.456249466 Hartree
60	RY(7)C1 s(92.89%)p0.01(0.59%)d0.07(6.52%)	0.000029670	3.687575093 Hartree
61	RY(8)C1 s(8.88%)p0.75(6.66%)d9.51(84.46%)	0.000002886	2.362465861 Hartree
62	RY(9)C1 s(0.92%)p0.32(0.30%)d99.99(98.78%)	0.000001359	2.246609338 Hartree
63	RY(10)C1 s(0.00%)p1.00(11.80%)d7.48(88.20%)	0.000001129	1.684097090 Hartree
64	RY(1)C2 s(0.10%)p99.99(92.64%)d69.25(7.25%)	0.004660317	1.245258320 Hartree
65	RY(2)C2 s(0.00%)p1.00(98.41%)d0.02(1.59%)	0.002016179	0.715852785 Hartree
66	RY(3)C2 s(0.00%)p1.00(5.07%)d18.72(94.93%)	0.000614291	1.865748381 Hartree
67	RY(4)C2 s(0.00%)p1.00(86.20%)d0.16(13.80%)	0.000480340	0.757934579 Hartree
68	RY(5)C2 s(97.67%)p0.00(0.02%)d0.02(2.31%)	0.000119042	1.354072499 Hartree
69	RY(6)C2 s(0.00%)p1.00(1.65%)d59.54(98.35%)	0.000110788	2.328610205 Hartree
70	RY(7)C2 s(94.13%)p0.00(0.41%)d0.06(5.46%)	0.000029676	3.757714538 Hartree
71	RY(8)C2 s(6.92%)p1.00(6.95%)d12.45(86.13%)	0.000003270	2.307219126 Hartree
72	RY(9)C2 s(0.00%)p1.00(8.77%)d10.40(91.23%)	0.000000001	1.717346662 Hartree
73	RY(10)C2 s(1.26%)p0.02(0.02%)d78.09(98.72%)	0.000000419	2.275407359 Hartree
74	RY(1)C3 s(0.14%)p99.99(92.51%)d51.74(7.35%)	0.004642120	1.252226824 Hartree
75	RY(2)C3 s(0.11%)p99.99(98.43%)d13.29(1.46%)	0.002028712	0.715830515 Hartree
76	RY(3)C3 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000684599	1.935395925 Hartree
77	RY(4)C3 s(0.00%)p1.00(87.65%)d0.14(12.35%)	0.000364068	0.726694853 Hartree
78	RY(5)C3 s(4.22%)p0.38(1.61%)d22.29(94.17%)	0.000118560	2.287203951 Hartree
79	RY(6)C3 s(92.92%)p0.00(0.03%)d0.08(7.05%)	0.000102645	1.456249467 Hartree
80	RY(7)C3 s(92.89%)p0.01(0.59%)d0.07(6.52%)	0.000029670	3.687575092 Hartree
81	RY(8)C3 s(8.88%)p0.75(6.66%)d9.51(84.46%)	0.000002886	2.362465862 Hartree
82	RY(9)C3 s(0.92%)p0.32(0.30%)d99.99(98.78%)	0.000001359	2.246609337 Hartree
83	RY(10)C3 s(0.00%)p1.00(11.82%)d7.46(88.18%)	0.000001129	1.683862404 Hartree
84	RY(1)C4 s(0.09%)p99.99(94.90%)d54.31(5.01%)	0.005128377	1.168163933 Hartree
85	RY(2)C4 s(0.05%)p99.99(97.24%)d57.76(2.71%)	0.002434837	0.746627803 Hartree
86	RY(3)C4 s(0.00%)p1.00(56.63%)d0.77(43.37%)	0.000892676	1.171892525 Hartree
87	RY(4)C4 s(82.84%)p0.00(0.26%)d0.20(16.90%)	0.000377973	1.312705750 Hartree
88	RY(5)C4 s(0.00%)p1.00(38.92%)d1.57(61.08%)	0.000370390	1.389717104 Hartree
89	RY(6)C4 s(15.99%)p0.12(1.86%)d5.14(82.15%)	0.000109958	2.233132070 Hartree
90	RY(7)C4 s(97.56%)p0.00(0.23%)d0.02(2.21%)	0.000038840	4.065363693 Hartree
91	RY(8)C4 s(0.00%)p1.00(4.50%)d21.22(95.50%)	0.000023393	1.760247163 Hartree
92	RY(9)C4 s(3.01%)p1.87(5.61%)d30.37(91.38%)	0.000018198	2.108430588 Hartree
93	RY(10)C4 s(0.54%)p0.07(0.04%)d99.99(99.43%)	0.000000687	2.298761206 Hartree
94	RY(1)C5 s(0.00%)p1.00(96.24%)d0.04(3.76%)	0.006129135	0.814067683 Hartree
95	RY(2)C5 s(0.20%)p99.99(91.66%)d41.60(8.15%)	0.005933183	1.134149664 Hartree
96	RY(3)C5 s(0.00%)p1.00(56.50%)d0.77(43.50%)	0.001889564	1.121423642 Hartree
97	RY(4)C5 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.000783075	1.925151497 Hartree
98	RY(5)C5 s(0.00%)p1.00(3.81%)d25.23(96.19%)	0.000397044	2.363169115 Hartree
99	RY(6)C5 s(61.79%)p0.07(4.07%)d0.55(34.14%)	0.000305098	1.277587843 Hartree
100	RY(7)C5 s(37.54%)p0.11(4.02%)d1.56(58.44%)	0.000077369	1.970704847 Hartree
101	RY(8)C5 s(96.81%)p0.00(0.42%)d0.03(2.77%)	0.000037342	4.019449844 Hartree
102	RY(9)C5 s(0.00%)p1.00(43.28%)d1.31(56.72%)	0.000014540	1.319962712 Hartree
103	RY(10)C5 s(3.70%)p0.00(0.00%)d25.99(96.29%)	0.000001605	2.307129136 Hartree
104	RY(1)C6 s(0.09%)p99.99(94.90%)d54.31(5.01%)	0.005128377	1.168163933 Hartree
105	RY(2)C6 s(0.05%)p99.99(97.24%)d57.76(2.71%)	0.002434837	0.746627803 Hartree
106	RY(3)C6 s(0.00%)p1.00(52.65%)d0.90(47.35%)	0.000761107	1.226581675 Hartree
107	RY(4)C6 s(0.00%)p1.00(42.81%)d1.34(57.19%)	0.000413455	1.336900686 Hartree
108	RY(5)C6 s(82.84%)p0.00(0.26%)d0.20(16.90%)	0.000377973	1.312705750 Hartree
109	RY(6)C6 s(15.99%)p0.12(1.86%)d5.14(82.15%)	0.000109958	2.233132071 Hartree
110	RY(7)C6 s(97.56%)p0.00(0.23%)d0.02(2.21%)	0.000038840	4.065363692 Hartree
111	RY(8)C6 s(0.00%)p1.00(4.58%)d20.83(95.42%)	0.000023351	1.759401463 Hartree
112	RY(9)C6 s(3.01%)p1.87(5.61%)d30.37(91.38%)	0.000018198	2.108430588 Hartree
113	RY(10)C6 s(0.54%)p0.07(0.04%)d99.99(99.43%)	0.000000687	2.298761206 Hartree
114	RY(1)H7 s(100.00%)	0.001045846	0.579544002 Hartree
115	RY(1)Br8 s(0.00%)p1.00(18.36%)d4.45(81.64%)	0.002565953	0.539721915 Hartree
116	RY(2)Br8 s(0.00%)p1.00(37.69%)d1.65(62.31%)	0.001105338	0.666854922 Hartree
117	RY(3)Br8 s(12.54%)p5.07(63.56%)d1.91(23.91%)	0.000464653	0.498309576 Hartree
118	RY(4)Br8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000081879	0.481912570 Hartree
119	RY(5)Br8 s(9.68%)p0.39(3.73%)d8.95(86.59%)	0.000053649	0.863863349 Hartree
120	RY(6)Br8 s(0.00%)p1.00(62.33%)d0.60(37.67%)	0.000022361	0.727445820 Hartree
121	RY(7)Br8 s(21.45%)p0.57(12.21%)d3.09(66.34%)	0.000016376	1.439561483 Hartree
122	RY(8)Br8 s(0.00%)p1.00(81.67%)d0.22(18.33%)	0.000012714	0.589574979 Hartree
123	RY(9)Br8 s(72.80%)p0.29(20.95%)d0.09(6.24%)	0.000009177	1.053530160 Hartree
124	RY(10)Br8 s(85.10%)p0.00(0.24%)d0.17(14.66%)	0.000006366	1.247008572 Hartree
125	RY(11)Br8 s(98.78%)p0.00(0.03%)d0.01(1.19%)	0.000000223	17.709266123 Hartree
126	RY(12)Br8 s(99.50%)p0.00(0.00%)d0.01(0.50%)	0.000000069	62.554383136 Hartree
127	RY(1)H9 s(100.00%)	0.001045846	0.579544002 Hartree
128	RY(1)H10 s(100.00%)	0.000768290	0.574316999 Hartree
129	RY(1)H11 s(100.00%)	0.000748221	0.575334420 Hartree
130	RY(1)H12 s(100.00%)	0.000768290	0.574316999 Hartree

Display Range		- / 130
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	651	1.999997900	-10.203338744 Hartree
2	CR(1)C2	652	1.999997884	-10.200387636 Hartree
3	CR(1)C3	653	1.999997900	-10.203338744 Hartree
4	CR(1)C4	654	1.999997842	-10.204607358 Hartree
5	CR(1)C5	655	1.999997668	-10.247791574 Hartree
6	CR(1)C6	656	1.999997842	-10.204607358 Hartree
7	CR(1)Br8	657	1.999999908	-50.771249384 Hartree
8	CR(2)Br8	658	2.000000000	-475.025558920 Hartree
9	CR(3)Br8	659	1.999938216	-27.534847632 Hartree
10	CR(4)Br8	660	1.999999956	-22.448647227 Hartree
11	CR(5)Br8	661	1.999997987	-40.461934602 Hartree
12	CR(6)Br8	662	1.999999953	-22.448402821 Hartree
13	CR(7)Br8	663	1.999989508	-40.461801188 Hartree
14	CR(8)Br8	664	1.999999718	-22.459924260 Hartree
15	CR(9)Br8	665	1.999962753	-40.466664471 Hartree
16	CR(10)Br8	666	1.999998061	-2.637621938 Hartree
17	CR(11)Br8	667	1.999997881	-2.647949054 Hartree
18	CR(12)Br8	668	1.999996013	-2.647759869 Hartree
19	CR(13)Br8	669	1.999997487	-2.637621818 Hartree
20	CR(14)Br8	670	1.999984814	-2.651521556 Hartree
21	LP(1)Br8	671	1.994987938	-0.678075532 Hartree
22	LP(2)Br8	672	1.976428604	-0.282217489 Hartree
23	LP(3)Br8	673	1.939854649	-0.281062609 Hartree
24	BD(1)C1-C2	674, 675	1.981386226	-0.591495128 Hartree
25	BD(1)C1-C6	676, 677	1.972525671	-0.592120300 Hartree
26	BD(2)C1-C6	678, 679	1.664190755	-0.253094042 Hartree
27	BD(1)C1-H12	680, 681	1.982134418	-0.492537925 Hartree
28	BD(1)C2-C3	682, 683	1.981386226	-0.591495128 Hartree
29	BD(2)C2-C3	684, 685	1.659642603	-0.251271232 Hartree
30	BD(1)C2-H11	686, 687	1.983403229	-0.491912481 Hartree
31	BD(1)C3-C4	688, 689	1.972525671	-0.592120300 Hartree
32	BD(1)C3-H10	690, 691	1.982134418	-0.492537925 Hartree
33	BD(1)C4-C5	692, 693	1.981971102	-0.617464292 Hartree
34	BD(2)C4-C5	694, 695	1.682172212	-0.266593274 Hartree
35	BD(1)C4-H9	696, 697	1.981638100	-0.494053389 Hartree
36	BD(1)C5-C6	698, 699	1.981971102	-0.617464292 Hartree
37	BD(1)C5-Br8	700, 701	1.986308989	-0.545261642 Hartree
38	BD(1)C6-H7	702, 703	1.981638100	-0.494053389 Hartree
39	BD*(1)C1-C2		0.014583586	0.572178593 Hartree
40	BD*(1)C1-C6		0.016350480	0.570887153 Hartree
41	BD*(2)C1-C6		0.325660190	0.028122136 Hartree
42	BD*(1)C1-H12		0.011894824	0.464928983 Hartree
43	BD*(1)C2-C3		0.014583586	0.572178593 Hartree
44	BD*(2)C2-C3		0.331303075	0.029407860 Hartree
45	BD*(1)C2-H11		0.012044574	0.465730269 Hartree
46	BD*(1)C3-C4		0.016350480	0.570887153 Hartree
47	BD*(1)C3-H10		0.011894824	0.464928983 Hartree
48	BD*(1)C4-C5		0.024064760	0.562734320 Hartree
49	BD*(2)C4-C5		0.386157373	0.014810029 Hartree
50	BD*(1)C4-H9		0.012732515	0.465554595 Hartree
51	BD*(1)C5-C6		0.024064760	0.562734320 Hartree
52	BD*(1)C5-Br8		0.032463082	0.093327193 Hartree
53	BD*(1)C6-H7		0.012732515	0.465554595 Hartree
54	RY(1)C1	704	0.004642120	1.252226824 Hartree
55	RY(2)C1	705	0.002028712	0.715830515 Hartree
56	RY(3)C1	706	0.000684775	1.934228426 Hartree
57	RY(4)C1	707	0.000362830	0.727634795 Hartree
58	RY(5)C1	708	0.000118560	2.287203952 Hartree
59	RY(6)C1	709	0.000102645	1.456249466 Hartree
60	RY(7)C1	710	0.000029670	3.687575093 Hartree
61	RY(8)C1	711	0.000002886	2.362465861 Hartree
62	RY(9)C1	712	0.000001359	2.246609338 Hartree
63	RY(10)C1	713	0.000001129	1.684097090 Hartree
64	RY(1)C2	714	0.004660317	1.245258320 Hartree
65	RY(2)C2	715	0.002016179	0.715852785 Hartree
66	RY(3)C2	716	0.000614291	1.865748381 Hartree
67	RY(4)C2	717	0.000480340	0.757934579 Hartree
68	RY(5)C2	718	0.000119042	1.354072499 Hartree
69	RY(6)C2	719	0.000110788	2.328610205 Hartree
70	RY(7)C2	720	0.000029676	3.757714538 Hartree
71	RY(8)C2	721	0.000003270	2.307219126 Hartree
72	RY(9)C2	722	0.000000001	1.717346662 Hartree
73	RY(10)C2	723	0.000000419	2.275407359 Hartree
74	RY(1)C3	724	0.004642120	1.252226824 Hartree
75	RY(2)C3	725	0.002028712	0.715830515 Hartree
76	RY(3)C3	726	0.000684599	1.935395925 Hartree
77	RY(4)C3	727	0.000364068	0.726694853 Hartree
78	RY(5)C3	728	0.000118560	2.287203951 Hartree
79	RY(6)C3	729	0.000102645	1.456249467 Hartree
80	RY(7)C3	730	0.000029670	3.687575092 Hartree
81	RY(8)C3	731	0.000002886	2.362465862 Hartree
82	RY(9)C3	732	0.000001359	2.246609337 Hartree
83	RY(10)C3	733	0.000001129	1.683862404 Hartree
84	RY(1)C4	734	0.005128377	1.168163933 Hartree
85	RY(2)C4	735	0.002434837	0.746627803 Hartree
86	RY(3)C4	736	0.000892676	1.171892525 Hartree
87	RY(4)C4	737	0.000377973	1.312705750 Hartree
88	RY(5)C4	738	0.000370390	1.389717104 Hartree
89	RY(6)C4	739	0.000109958	2.233132070 Hartree
90	RY(7)C4	740	0.000038840	4.065363693 Hartree
91	RY(8)C4	741	0.000023393	1.760247163 Hartree
92	RY(9)C4	742	0.000018198	2.108430588 Hartree
93	RY(10)C4	743	0.000000687	2.298761206 Hartree
94	RY(1)C5	744	0.006129135	0.814067683 Hartree
95	RY(2)C5	745	0.005933183	1.134149664 Hartree
96	RY(3)C5	746	0.001889564	1.121423642 Hartree
97	RY(4)C5	747	0.000783075	1.925151497 Hartree
98	RY(5)C5	748	0.000397044	2.363169115 Hartree
99	RY(6)C5	749	0.000305098	1.277587843 Hartree
100	RY(7)C5	750	0.000077369	1.970704847 Hartree
101	RY(8)C5	751	0.000037342	4.019449844 Hartree
102	RY(9)C5	752	0.000014540	1.319962712 Hartree
103	RY(10)C5	753	0.000001605	2.307129136 Hartree
104	RY(1)C6	754	0.005128377	1.168163933 Hartree
105	RY(2)C6	755	0.002434837	0.746627803 Hartree
106	RY(3)C6	756	0.000761107	1.226581675 Hartree
107	RY(4)C6	757	0.000413455	1.336900686 Hartree
108	RY(5)C6	758	0.000377973	1.312705750 Hartree
109	RY(6)C6	759	0.000109958	2.233132071 Hartree
110	RY(7)C6	760	0.000038840	4.065363692 Hartree
111	RY(8)C6	761	0.000023351	1.759401463 Hartree
112	RY(9)C6	762	0.000018198	2.108430588 Hartree
113	RY(10)C6	763	0.000000687	2.298761206 Hartree
114	RY(1)H7	764	0.001045846	0.579544002 Hartree
115	RY(1)Br8	765	0.002565953	0.539721915 Hartree
116	RY(2)Br8	766	0.001105338	0.666854922 Hartree
117	RY(3)Br8	767	0.000464653	0.498309576 Hartree
118	RY(4)Br8	768	0.000081879	0.481912570 Hartree
119	RY(5)Br8	769	0.000053649	0.863863349 Hartree
120	RY(6)Br8	770	0.000022361	0.727445820 Hartree
121	RY(7)Br8	771	0.000016376	1.439561483 Hartree
122	RY(8)Br8	772	0.000012714	0.589574979 Hartree
123	RY(9)Br8	773	0.000009177	1.053530160 Hartree
124	RY(10)Br8	774	0.000006366	1.247008572 Hartree
125	RY(11)Br8	775	0.000000223	17.709266123 Hartree
126	RY(12)Br8	776	0.000000069	62.554383136 Hartree
127	RY(1)H9	777	0.001045846	0.579544002 Hartree
128	RY(1)H10	778	0.000768290	0.574316999 Hartree
129	RY(1)H11	779	0.000748221	0.575334420 Hartree
130	RY(1)H12	780	0.000768290	0.574316999 Hartree

WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV