WebMO Job Summary

556789: C6H7NBr(+1) para-brominated arenium cation aniline in water, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H7BrN(1+)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -2859.13376807 Hartree
Dipole Moment 11.3933 Debye
Server batch (569852)
CPU time 215.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.7996190 0.12674164738
b 0.7207658 0.02404215919
c 0.6641066 0.02215221171

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -482.93043 Ha
2 - 2 - -61.89235 Ha
3 - 2 - -56.41345 Ha
4 - 2 - -56.40912 Ha
5 - 2 - -56.40899 Ha
6 - 2 - -14.4373 Ha
7 - 2 - -10.32667 Ha
8 - 2 - -10.29006 Ha
9 - 2 - -10.25879 Ha
10 - 2 - -10.25879 Ha
11 - 2 - -10.24466 Ha
12 - 2 - -10.24466 Ha
13 - 2 - -8.60328 Ha
14 - 2 - -6.558 Ha
15 - 2 - -6.54396 Ha
16 - 2 - -6.54362 Ha
17 - 2 - -2.67336 Ha
18 - 2 - -2.66959 Ha
19 - 2 - -2.6693 Ha
20 - 2 - -2.65812 Ha
21 - 2 - -2.65812 Ha
22 - 2 - -1.01311 Ha
23 - 2 - -0.90446 Ha
24 - 2 - -0.81865 Ha
25 - 2 - -0.81148 Ha
26 - 2 - -0.74562 Ha
27 - 2 - -0.67195 Ha
28 - 2 - -0.67086 Ha
29 - 2 - -0.59188 Ha
30 - 2 - -0.58192 Ha
31 - 2 - -0.54412 Ha
32 - 2 - -0.48892 Ha
33 - 2 - -0.48122 Ha
34 - 2 - -0.47967 Ha
35 - 2 - -0.46821 Ha
36 - 2 - -0.43963 Ha
37 - 2 - -0.40931 Ha
38 - 2 - -0.39011 Ha
39 - 2 - -0.32775 Ha
40 - 2 - -0.31453 Ha
41 - 2 - -0.30101 Ha
42 - 2 - -0.29498 Ha
43 - 0 - -0.13468 Ha
44 - 0 - -0.04145 Ha
45 - 0 - -0.02675 Ha
46 - 0 - 0.05841 Ha
47 - 0 - 0.06494 Ha
48 - 0 - 0.08631 Ha
49 - 0 - 0.09346 Ha
50 - 0 - 0.13068 Ha
51 - 0 - 0.14049 Ha
52 - 0 - 0.15552 Ha
53 - 0 - 0.15946 Ha
54 - 0 - 0.16876 Ha
55 - 0 - 0.21589 Ha
56 - 0 - 0.24234 Ha
57 - 0 - 0.28699 Ha
58 - 0 - 0.2964 Ha
59 - 0 - 0.31716 Ha
60 - 0 - 0.37998 Ha
61 - 0 - 0.39571 Ha
62 - 0 - 0.42044 Ha
63 - 0 - 0.4301 Ha
64 - 0 - 0.45526 Ha
65 - 0 - 0.45792 Ha
66 - 0 - 0.47077 Ha
67 - 0 - 0.48001 Ha
68 - 0 - 0.48381 Ha
69 - 0 - 0.48692 Ha
70 - 0 - 0.50814 Ha
71 - 0 - 0.51952 Ha
72 - 0 - 0.53699 Ha
73 - 0 - 0.54617 Ha
74 - 0 - 0.55783 Ha
75 - 0 - 0.57107 Ha
76 - 0 - 0.58746 Ha
77 - 0 - 0.59866 Ha
78 - 0 - 0.60837 Ha
79 - 0 - 0.64974 Ha
80 - 0 - 0.6886 Ha
81 - 0 - 0.6968 Ha
82 - 0 - 0.74577 Ha
83 - 0 - 0.76902 Ha
84 - 0 - 0.80695 Ha
85 - 0 - 0.80805 Ha
86 - 0 - 0.82758 Ha
87 - 0 - 0.82844 Ha
88 - 0 - 0.84181 Ha
89 - 0 - 0.84874 Ha
90 - 0 - 0.88572 Ha
91 - 0 - 0.89386 Ha
92 - 0 - 0.92581 Ha
93 - 0 - 0.94404 Ha
94 - 0 - 0.95809 Ha
95 - 0 - 1.0279 Ha
96 - 0 - 1.06226 Ha
97 - 0 - 1.11136 Ha
98 - 0 - 1.12024 Ha
99 - 0 - 1.1229 Ha
100 - 0 - 1.20749 Ha
101 - 0 - 1.2852 Ha
102 - 0 - 1.34309 Ha
103 - 0 - 1.38102 Ha
104 - 0 - 1.40206 Ha
105 - 0 - 1.40846 Ha
106 - 0 - 1.44406 Ha
107 - 0 - 1.4638 Ha
108 - 0 - 1.54072 Ha
109 - 0 - 1.55147 Ha
110 - 0 - 1.58953 Ha
111 - 0 - 1.66458 Ha
112 - 0 - 1.67524 Ha
113 - 0 - 1.72752 Ha
114 - 0 - 1.81213 Ha
115 - 0 - 1.85362 Ha
116 - 0 - 1.88912 Ha
117 - 0 - 1.9095 Ha
118 - 0 - 1.92333 Ha
119 - 0 - 1.94224 Ha
120 - 0 - 1.99965 Ha
121 - 0 - 2.02447 Ha
122 - 0 - 2.08227 Ha
123 - 0 - 2.1228 Ha
124 - 0 - 2.1598 Ha
125 - 0 - 2.16338 Ha
126 - 0 - 2.23925 Ha
127 - 0 - 2.29509 Ha
128 - 0 - 2.31907 Ha
129 - 0 - 2.38289 Ha
130 - 0 - 2.40762 Ha
131 - 0 - 2.51206 Ha
132 - 0 - 2.52499 Ha
133 - 0 - 2.54398 Ha
134 - 0 - 2.58937 Ha
135 - 0 - 2.65026 Ha
136 - 0 - 2.67838 Ha
137 - 0 - 2.78705 Ha
138 - 0 - 2.79515 Ha
139 - 0 - 3.05877 Ha
140 - 0 - 3.24505 Ha
141 - 0 - 3.77863 Ha
142 - 0 - 4.01343 Ha
143 - 0 - 4.08486 Ha
144 - 0 - 4.14289 Ha
145 - 0 - 4.27181 Ha
146 - 0 - 4.33661 Ha
147 - 0 - 4.63571 Ha
148 - 0 - 8.60548 Ha
149 - 0 - 73.10268 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.34709  
2 C -0.10544  
3 C -0.27520  
4 C 0.33775  
5 C -0.27520  
6 C -0.10544  
7 H 0.28430  
8 H 0.28347  
9 N -0.65724  
10 H 0.46391  
11 H 0.46391  
12 H 0.28347  
13 H 0.28430  
14 Br 0.02969  
15 H 0.33481  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993482 - -10.290013695 Hartree
2 C1 Val(2s) 1.057265816 - -0.257786649 Hartree
3 C1 Ryd(3s) 0.001911057 - 1.302603647 Hartree
4 C1 Ryd(4s) 0.000023596 - 4.232317090 Hartree
5 C1 Val(2p) 1.068854233 - -0.186373708 Hartree
6 C1 Ryd(3p) 0.001680511 - 0.745822154 Hartree
7 C1 Val(2p) 1.131097739 - -0.160185728 Hartree
8 C1 Ryd(3p) 0.004741288 - 0.686642274 Hartree
9 C1 Val(2p) 1.070400097 - -0.119159379 Hartree
10 C1 Ryd(3p) 0.005611900 - 0.651068199 Hartree
11 C1 Ryd(3d) 0.001770143 - 2.001534289 Hartree
12 C1 Ryd(3d) 0.000866742 - 1.787643914 Hartree
13 C1 Ryd(3d) 0.001054793 - 2.269533509 Hartree
14 C1 Ryd(3d) 0.000705606 - 1.938143450 Hartree
15 C1 Ryd(3d) 0.001110941 - 2.168169564 Hartree
16 C2 Cor(1s) 1.999995970 - -10.258748233 Hartree
17 C2 Val(2s) 0.983677356 - -0.162791292 Hartree
18 C2 Ryd(3s) 0.001057925 - 1.008669844 Hartree
19 C2 Ryd(4s) 0.000076202 - 4.194790057 Hartree
20 C2 Val(2p) 0.857037620 - -0.151812287 Hartree
21 C2 Ryd(3p) 0.002329939 - 0.588614930 Hartree
22 C2 Val(2p) 1.096444050 - -0.054842890 Hartree
23 C2 Ryd(3p) 0.003976711 - 0.699814229 Hartree
24 C2 Val(2p) 1.151926248 - -0.093663005 Hartree
25 C2 Ryd(3p) 0.005047485 - 0.970099099 Hartree
26 C2 Ryd(3d) 0.000853870 - 1.869867332 Hartree
27 C2 Ryd(3d) 0.000118226 - 1.780145833 Hartree
28 C2 Ryd(3d) 0.001082278 - 2.273054466 Hartree
29 C2 Ryd(3d) 0.000754568 - 2.280698138 Hartree
30 C2 Ryd(3d) 0.001061645 - 2.171137389 Hartree
31 C3 Cor(1s) 1.999996141 - -10.244640765 Hartree
32 C3 Val(2s) 0.976158474 - -0.148005703 Hartree
33 C3 Ryd(3s) 0.000756392 - 1.157502093 Hartree
34 C3 Ryd(4s) 0.000044676 - 4.026784231 Hartree
35 C3 Val(2p) 1.022502504 - -0.155077154 Hartree
36 C3 Ryd(3p) 0.000486836 - 0.586163052 Hartree
37 C3 Val(2p) 1.118660762 - -0.067381850 Hartree
38 C3 Ryd(3p) 0.004781296 - 0.782717449 Hartree
39 C3 Val(2p) 1.143900271 - -0.087280212 Hartree
40 C3 Ryd(3p) 0.004442936 - 0.987918283 Hartree
41 C3 Ryd(3d) 0.000565571 - 1.875631847 Hartree
42 C3 Ryd(3d) 0.000296122 - 1.767923343 Hartree
43 C3 Ryd(3d) 0.001053713 - 2.306259265 Hartree
44 C3 Ryd(3d) 0.000712961 - 2.317841212 Hartree
45 C3 Ryd(3d) 0.000843665 - 2.236284646 Hartree
46 C4 Cor(1s) 1.999996512 - -10.326642937 Hartree
47 C4 Val(2s) 0.870569708 - -0.143892240 Hartree
48 C4 Ryd(3s) 0.001910370 - 0.956368748 Hartree
49 C4 Ryd(4s) 0.000123087 - 4.049149154 Hartree
50 C4 Val(2p) 0.779480576 - -0.169542469 Hartree
51 C4 Ryd(3p) 0.000139627 - 0.609335465 Hartree
52 C4 Val(2p) 0.905641159 - -0.043496021 Hartree
53 C4 Ryd(3p) 0.006583136 - 0.909287410 Hartree
54 C4 Val(2p) 1.087813895 - -0.085298894 Hartree
55 C4 Ryd(3p) 0.004525589 - 0.993382227 Hartree
56 C4 Ryd(3d) 0.002030620 - 1.920183605 Hartree
57 C4 Ryd(3d) 0.000692870 - 1.829699746 Hartree
58 C4 Ryd(3d) 0.000989205 - 2.414724732 Hartree
59 C4 Ryd(3d) 0.000789435 - 2.314191291 Hartree
60 C4 Ryd(3d) 0.000967984 - 2.327001424 Hartree
61 C5 Cor(1s) 1.999996141 - -10.244640765 Hartree
62 C5 Val(2s) 0.976158474 - -0.148005703 Hartree
63 C5 Ryd(3s) 0.000756392 - 1.157502093 Hartree
64 C5 Ryd(4s) 0.000044676 - 4.026784230 Hartree
65 C5 Val(2p) 1.022502504 - -0.155077154 Hartree
66 C5 Ryd(3p) 0.000486836 - 0.586163052 Hartree
67 C5 Val(2p) 1.118660762 - -0.067381850 Hartree
68 C5 Ryd(3p) 0.004781296 - 0.782717449 Hartree
69 C5 Val(2p) 1.143900271 - -0.087280212 Hartree
70 C5 Ryd(3p) 0.004442936 - 0.987918283 Hartree
71 C5 Ryd(3d) 0.000565571 - 1.875631847 Hartree
72 C5 Ryd(3d) 0.000296122 - 1.767923343 Hartree
73 C5 Ryd(3d) 0.001053713 - 2.306259265 Hartree
74 C5 Ryd(3d) 0.000712961 - 2.317841212 Hartree
75 C5 Ryd(3d) 0.000843665 - 2.236284646 Hartree
76 C6 Cor(1s) 1.999995970 - -10.258748233 Hartree
77 C6 Val(2s) 0.983677356 - -0.162791292 Hartree
78 C6 Ryd(3s) 0.001057925 - 1.008669844 Hartree
79 C6 Ryd(4s) 0.000076202 - 4.194790057 Hartree
80 C6 Val(2p) 0.857037620 - -0.151812287 Hartree
81 C6 Ryd(3p) 0.002329939 - 0.588614930 Hartree
82 C6 Val(2p) 1.096444050 - -0.054842890 Hartree
83 C6 Ryd(3p) 0.003976711 - 0.699814229 Hartree
84 C6 Val(2p) 1.151926248 - -0.093663005 Hartree
85 C6 Ryd(3p) 0.005047485 - 0.970099099 Hartree
86 C6 Ryd(3d) 0.000853870 - 1.869867332 Hartree
87 C6 Ryd(3d) 0.000118226 - 1.780145833 Hartree
88 C6 Ryd(3d) 0.001082278 - 2.273054466 Hartree
89 C6 Ryd(3d) 0.000754568 - 2.280698138 Hartree
90 C6 Ryd(3d) 0.001061645 - 2.171137389 Hartree
91 H7 Val(1s) 0.714793215 - 0.100159780 Hartree
92 H7 Ryd(2s) 0.000905342 - 0.562151131 Hartree
93 H8 Val(1s) 0.715754159 - 0.093318940 Hartree
94 H8 Ryd(2s) 0.000773742 - 0.564771500 Hartree
95 N9 Cor(1s) 1.999999719 - -14.437252239 Hartree
96 N9 Val(2s) 1.315861328 - -0.509863379 Hartree
97 N9 Ryd(3s) 0.000174727 - 1.814919638 Hartree
98 N9 Ryd(4s) 0.000014258 - 3.317889976 Hartree
99 N9 Val(2p) 1.520361336 - -0.308174020 Hartree
100 N9 Ryd(3p) 0.001689810 - 0.668386578 Hartree
101 N9 Val(2p) 1.346168268 - -0.268315021 Hartree
102 N9 Ryd(3p) 0.001994374 - 0.762045240 Hartree
103 N9 Val(2p) 1.463261896 - -0.298815005 Hartree
104 N9 Ryd(3p) 0.002904169 - 1.289678380 Hartree
105 N9 Ryd(3d) 0.000785551 - 1.802823197 Hartree
106 N9 Ryd(3d) 0.000024613 - 1.579379837 Hartree
107 N9 Ryd(3d) 0.001142878 - 2.267859285 Hartree
108 N9 Ryd(3d) 0.001414883 - 2.259295691 Hartree
109 N9 Ryd(3d) 0.001439661 - 2.098210979 Hartree
110 H10 Val(1s) 0.534997223 - 0.131281770 Hartree
111 H10 Ryd(2s) 0.001095025 - 0.560907905 Hartree
112 H11 Val(1s) 0.534997223 - 0.131281770 Hartree
113 H11 Ryd(2s) 0.001095025 - 0.560907905 Hartree
114 H12 Val(1s) 0.715754159 - 0.093318940 Hartree
115 H12 Ryd(2s) 0.000773742 - 0.564771500 Hartree
116 H13 Val(1s) 0.714793215 - 0.100159780 Hartree
117 H13 Ryd(2s) 0.000905342 - 0.562151131 Hartree
118 Br14 Cor(1s) 2.000000000 - -475.344532519 Hartree
119 Br14 Cor(2s) 1.999999914 - -50.645007935 Hartree
120 Br14 Cor(3s) 1.999901207 - -27.396001203 Hartree
121 Br14 Val(4s) 1.907543577 - -0.751569877 Hartree
122 Br14 Ryd(5s) 0.001522731 - 0.447362524 Hartree
123 Br14 Ryd(6s) 0.000031681 - 2.466613946 Hartree
124 Br14 Ryd(8s) 0.000001627 - 43.725446167 Hartree
125 Br14 Ryd(7s) 0.000000204 - 37.058722655 Hartree
126 Br14 Cor(3p) 1.999999800 - -23.025283199 Hartree
127 Br14 Cor(2p) 1.999984683 - -39.939528634 Hartree
128 Br14 Val(4p) 1.382626044 - -0.269706141 Hartree
129 Br14 Ryd(5p) 0.001828735 - 0.537363925 Hartree
130 Br14 Cor(3p) 1.999999855 - -23.020827795 Hartree
131 Br14 Cor(2p) 1.999984879 - -39.937581606 Hartree
132 Br14 Val(4p) 1.701172376 - -0.289812517 Hartree
133 Br14 Ryd(5p) 0.001177366 - 0.559247815 Hartree
134 Br14 Cor(3p) 1.999999960 - -23.016980604 Hartree
135 Br14 Cor(2p) 1.999994349 - -39.935899818 Hartree
136 Br14 Val(4p) 1.966839918 - -0.303182926 Hartree
137 Br14 Ryd(5p) 0.000594572 - 0.548069381 Hartree
138 Br14 Cor(3d) 1.999991819 - -2.669405694 Hartree
139 Br14 Ryd(4d) 0.003174013 - 0.809619041 Hartree
140 Br14 Cor(3d) 1.999997507 - -2.665865409 Hartree
141 Br14 Ryd(4d) 0.000818664 - 0.580492700 Hartree
142 Br14 Cor(3d) 1.999997568 - -2.661852661 Hartree
143 Br14 Ryd(4d) 0.000734034 - 0.546725856 Hartree
144 Br14 Cor(3d) 1.999996183 - -2.669325785 Hartree
145 Br14 Ryd(4d) 0.001323818 - 0.721228503 Hartree
146 Br14 Cor(3d) 1.999996256 - -2.662062377 Hartree
147 Br14 Ryd(4d) 0.001073291 - 0.611989303 Hartree
148 H15 Val(1s) 0.663833830 - 0.103928097 Hartree
149 H15 Ryd(2s) 0.001358108 - 0.582973180 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993482 - -10.290013695 Hartree
2 CR(1)C2 s(100.00%) 1.999995970 - -10.258748233 Hartree
3 CR(1)C3 s(100.00%) 1.999996141 - -10.244640765 Hartree
4 CR(1)C4 s(100.00%) 1.999996512 - -10.326642937 Hartree
5 CR(1)C5 s(100.00%) 1.999996141 - -10.244640765 Hartree
6 CR(1)C6 s(100.00%) 1.999995970 - -10.258748233 Hartree
7 CR(1)N9 s(100.00%) 1.999999719 - -14.437252239 Hartree
8 CR(1)Br14 s(100.00%) 2.000000000 - -475.344532519 Hartree
9 CR(2)Br14 s(100.00%) 1.999999914 - -50.645007935 Hartree
10 CR(3)Br14 s(100.00%) 1.999901207 - -27.396001203 Hartree
11 CR(4)Br14 s(0.00%)p1.00(100.00%) 1.999999800 - -23.025283199 Hartree
12 CR(5)Br14 s(0.00%)p1.00(100.00%) 1.999984683 - -39.939528634 Hartree
13 CR(6)Br14 s(0.00%)p1.00(100.00%) 1.999999855 - -23.020827795 Hartree
14 CR(7)Br14 s(0.00%)p1.00(100.00%) 1.999984879 - -39.937581606 Hartree
15 CR(8)Br14 s(0.00%)p1.00(100.00%) 1.999999960 - -23.016980604 Hartree
16 CR(9)Br14 s(0.00%)p1.00(100.00%) 1.999994349 - -39.935899818 Hartree
17 CR(10)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999991819 - -2.669405694 Hartree
18 CR(11)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997507 - -2.665865409 Hartree
19 CR(12)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997568 - -2.661852661 Hartree
20 CR(13)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996183 - -2.669325785 Hartree
21 CR(14)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996256 - -2.662062377 Hartree
22 LP(1)Br14 s(79.37%)p0.26(20.63%)d0.00(0.00%) 1.996682160 - -0.676345515 Hartree
23 LP(2)Br14 s(11.72%)p7.53(88.26%)d0.00(0.02%) 1.982544028 - -0.358174134 Hartree
24 LP(3)Br14 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.967647536 - -0.303209678 Hartree
25 BD(1)C1(C2) 1s(30.45%)p2.28(69.48%)d0.00(0.07%) 1.032904407 - -0.132766316 Hartree
26 BD(1)C2(C1) 2s(32.14%)p2.11(67.79%)d0.00(0.07%) 0.972368654 - -0.097123492 Hartree
27 BD(1)C1(C6) 1s(30.45%)p2.28(69.48%)d0.00(0.07%) 1.032904407 - -0.132766316 Hartree
28 BD(1)C6(C1) 6s(32.14%)p2.11(67.79%)d0.00(0.07%) 0.972368654 - -0.097123492 Hartree
29 BD(1)C1(Br14) 1s(13.21%)p6.56(86.69%)d0.01(0.10%) 0.960828713 - -0.240062214 Hartree
30 BD(1)Br14(C1) 14s(9.00%)p10.06(90.56%)d0.05(0.44%) 1.020345891 - -0.266395642 Hartree
31 BD(1)C1(H15) 1s(26.02%)p2.84(73.90%)d0.00(0.08%) 1.307545486 - -0.200165350 Hartree
32 BD(1)H15(C1) 15s(100.00%) 0.663822086 - 0.106469202 Hartree
33 BD(1)C2(C3) 2s(37.64%)p1.66(62.29%)d0.00(0.07%) 0.988768836 - -0.027092062 Hartree
34 BD(1)C3(C2) 3s(37.66%)p1.65(62.27%)d0.00(0.07%) 1.004152648 - -0.033407433 Hartree
35 BD(2)C2(C3) 2s(0.01%)p99.99(99.89%)d6.19(0.09%) 0.857872911 - -0.151266752 Hartree
36 BD(2)C3(C2) 3s(0.02%)p99.99(99.92%)d4.23(0.07%) 1.023080128 - -0.154640153 Hartree
37 BD(1)C2(H13) 2s(30.13%)p2.32(69.79%)d0.00(0.08%) 1.276233014 - -0.169126610 Hartree
38 BD(1)H13(C2) 13s(100.00%) 0.714789790 - 0.101378838 Hartree
39 BD(1)C3(C4) 3s(31.59%)p2.16(68.33%)d0.00(0.08%) 0.964918937 - -0.080125646 Hartree
40 BD(1)C4(C3) 4s(34.43%)p1.90(65.52%)d0.00(0.05%) 1.034408756 - -0.117200842 Hartree
41 BD(1)C3(H12) 3s(30.66%)p2.26(69.27%)d0.00(0.07%) 1.274688542 - -0.171004384 Hartree
42 BD(1)H12(C3) 12s(100.00%) 0.715751288 - 0.094407158 Hartree
43 BD(1)C4(C5) 4s(34.43%)p1.90(65.52%)d0.00(0.05%) 1.034408756 - -0.117200842 Hartree
44 BD(1)C5(C4) 5s(31.59%)p2.16(68.33%)d0.00(0.08%) 0.964918937 - -0.080125646 Hartree
45 BD(1)C4(N9) 4s(30.96%)p2.23(68.94%)d0.00(0.10%) 0.800673592 - -0.029609791 Hartree
46 BD(1)N9(C4) 9s(41.21%)p1.42(58.68%)d0.00(0.11%) 1.205402862 - -0.301187924 Hartree
47 BD(2)C4(N9) 4s(0.00%)p1.00(99.75%)d0.00(0.24%) 0.778792420 - -0.164162425 Hartree
48 BD(2)N9(C4) 9s(0.00%)p1.00(99.94%)d0.00(0.05%) 1.521243023 - -0.307690171 Hartree
49 BD(1)C5(C6) 5s(37.66%)p1.65(62.27%)d0.00(0.07%) 1.004152648 - -0.033407433 Hartree
50 BD(1)C6(C5) 6s(37.64%)p1.66(62.29%)d0.00(0.07%) 0.988768836 - -0.027092062 Hartree
51 BD(2)C5(C6) 5s(0.02%)p99.99(99.92%)d4.23(0.07%) 1.023080128 - -0.154640153 Hartree
52 BD(2)C6(C5) 6s(0.01%)p99.99(99.89%)d6.19(0.09%) 0.857872911 - -0.151266752 Hartree
53 BD(1)C5(H8) 5s(30.66%)p2.26(69.27%)d0.00(0.07%) 1.274688542 - -0.171004384 Hartree
54 BD(1)H8(C5) 8s(100.00%) 0.715751288 - 0.094407158 Hartree
55 BD(1)C6(H7) 6s(30.13%)p2.32(69.79%)d0.00(0.08%) 1.276233014 - -0.169126610 Hartree
56 BD(1)H7(C6) 7s(100.00%) 0.714789790 - 0.101378838 Hartree
57 BD(1)N9(H10) 9s(29.32%)p2.41(70.60%)d0.00(0.08%) 1.462885551 - -0.381457095 Hartree
58 BD(1)H10(N9) 10s(100.00%) 0.534986860 - 0.134086076 Hartree
59 BD(1)N9(H11) 9s(29.32%)p2.41(70.60%)d0.00(0.08%) 1.462885551 - -0.381457095 Hartree
60 BD(1)H11(N9) 11s(100.00%) 0.534986860 - 0.134086076 Hartree
61 RY(1)C1 s(0.70%)p99.99(90.91%)d11.90(8.39%) 0.005041350 - 0.732093373 Hartree
62 RY(2)C1 s(0.00%)p1.00(94.36%)d0.06(5.64%) 0.004828879 - 0.709087905 Hartree
63 RY(3)C1 s(14.96%)p4.05(60.62%)d1.63(24.42%) 0.001180093 - 1.162955462 Hartree
64 RY(4)C1 s(0.00%)p1.00(5.40%)d17.51(94.60%) 0.000697281 - 1.749762376 Hartree
65 RY(5)C1 s(3.79%)p1.37(5.21%)d24.04(91.01%) 0.000598998 - 1.962971078 Hartree
66 RY(6)C1 s(3.46%)p7.17(24.79%)d20.76(71.76%) 0.000267670 - 1.661907668 Hartree
67 RY(7)C1 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000230836 - 2.239241048 Hartree
68 RY(8)C1 s(77.73%)p0.10(8.12%)d0.18(14.16%) 0.000041973 - 1.548149578 Hartree
69 RY(9)C1 s(97.02%)p0.01(0.50%)d0.03(2.48%) 0.000020026 - 4.113947433 Hartree
70 RY(10)C1 s(2.21%)p4.63(10.23%)d39.64(87.56%) 0.000004343 - 1.885616900 Hartree
71 RY(1)C2 s(0.14%)p99.99(91.84%)d59.04(8.02%) 0.004494006 - 1.164292546 Hartree
72 RY(2)C2 s(1.00%)p95.16(95.43%)d3.56(3.57%) 0.002434111 - 0.661752034 Hartree
73 RY(3)C2 s(5.84%)p15.70(91.71%)d0.42(2.45%) 0.002270312 - 0.681332344 Hartree
74 RY(4)C2 s(67.02%)p0.10(6.83%)d0.39(26.15%) 0.000596973 - 1.406626460 Hartree
75 RY(5)C2 s(14.11%)p0.13(1.78%)d5.96(84.11%) 0.000229322 - 1.725343690 Hartree
76 RY(6)C2 s(23.01%)p0.09(2.11%)d3.25(74.88%) 0.000109768 - 2.432550664 Hartree
77 RY(7)C2 s(33.94%)p0.06(2.14%)d1.88(63.92%) 0.000034411 - 2.485114024 Hartree
78 RY(8)C2 s(12.81%)p0.20(2.52%)d6.61(84.68%) 0.000020527 - 2.134401058 Hartree
79 RY(9)C2 s(40.37%)p0.02(0.96%)d1.45(58.68%) 0.000009361 - 2.930648705 Hartree
80 RY(10)C2 s(1.84%)p2.67(4.92%)d50.60(93.24%) 0.000001918 - 2.196329231 Hartree
81 RY(1)C3 s(0.62%)p99.99(93.53%)d9.42(5.85%) 0.004614125 - 1.158553512 Hartree
82 RY(2)C3 s(0.26%)p99.99(97.10%)d10.22(2.65%) 0.002780319 - 0.766427249 Hartree
83 RY(3)C3 s(0.12%)p99.99(71.86%)d99.99(28.02%) 0.000564406 - 0.943656942 Hartree
84 RY(4)C3 s(80.54%)p0.02(1.26%)d0.23(18.19%) 0.000184741 - 1.248804523 Hartree
85 RY(5)C3 s(2.85%)p7.21(20.57%)d26.84(76.57%) 0.000090128 - 1.637671319 Hartree
86 RY(6)C3 s(33.17%)p0.11(3.49%)d1.91(63.34%) 0.000070863 - 2.313346966 Hartree
87 RY(7)C3 s(73.85%)p0.01(1.06%)d0.34(25.09%) 0.000025825 - 3.606696191 Hartree
88 RY(8)C3 s(7.35%)p0.71(5.19%)d11.91(87.46%) 0.000021640 - 1.903366146 Hartree
89 RY(9)C3 s(0.15%)p39.56(6.05%)d99.99(93.80%) 0.000013083 - 2.163114167 Hartree
90 RY(10)C3 s(1.15%)p0.08(0.09%)d85.54(98.75%) 0.000000793 - 2.284821100 Hartree
91 RY(1)C4 s(0.00%)p1.00(89.84%)d0.11(10.16%) 0.004926238 - 1.180082999 Hartree
92 RY(2)C4 s(2.87%)p31.72(90.99%)d2.14(6.14%) 0.004312968 - 1.080876809 Hartree
93 RY(3)C4 s(0.05%)p51.09(2.77%)d99.99(97.17%) 0.002736683 - 1.879165047 Hartree
94 RY(4)C4 s(71.35%)p0.09(6.57%)d0.31(22.09%) 0.000815988 - 1.315793318 Hartree
95 RY(5)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000692812 - 1.829638229 Hartree
96 RY(6)C4 s(63.86%)p0.03(1.66%)d0.54(34.48%) 0.000202639 - 2.538074454 Hartree
97 RY(7)C4 s(0.00%)p1.00(10.19%)d8.81(89.81%) 0.000183153 - 2.227433656 Hartree
98 RY(8)C4 s(1.59%)p59.76(95.18%)d2.03(3.23%) 0.000090935 - 0.693978418 Hartree
99 RY(9)C4 s(56.12%)p0.04(2.36%)d0.74(41.52%) 0.000010197 - 3.331665883 Hartree
100 RY(10)C4 s(4.35%)p0.16(0.69%)d21.85(94.97%) 0.000002130 - 2.232559264 Hartree
101 RY(1)C5 s(0.62%)p99.99(93.53%)d9.42(5.85%) 0.004614125 - 1.158553512 Hartree
102 RY(2)C5 s(0.26%)p99.99(97.10%)d10.22(2.65%) 0.002780319 - 0.766427249 Hartree
103 RY(3)C5 s(0.12%)p99.99(71.86%)d99.99(28.02%) 0.000564406 - 0.943656942 Hartree
104 RY(4)C5 s(80.54%)p0.02(1.26%)d0.23(18.19%) 0.000184741 - 1.248804523 Hartree
105 RY(5)C5 s(2.85%)p7.21(20.57%)d26.84(76.57%) 0.000090128 - 1.637671319 Hartree
106 RY(6)C5 s(33.17%)p0.11(3.49%)d1.91(63.34%) 0.000070863 - 2.313346966 Hartree
107 RY(7)C5 s(73.85%)p0.01(1.06%)d0.34(25.09%) 0.000025825 - 3.606696192 Hartree
108 RY(8)C5 s(7.35%)p0.71(5.19%)d11.91(87.46%) 0.000021640 - 1.903366145 Hartree
109 RY(9)C5 s(0.15%)p39.56(6.05%)d99.99(93.80%) 0.000013083 - 2.163114167 Hartree
110 RY(10)C5 s(1.15%)p0.08(0.09%)d85.54(98.75%) 0.000000793 - 2.284821100 Hartree
111 RY(1)C6 s(0.14%)p99.99(91.84%)d59.04(8.02%) 0.004494006 - 1.164292546 Hartree
112 RY(2)C6 s(1.00%)p95.16(95.43%)d3.56(3.57%) 0.002434111 - 0.661752034 Hartree
113 RY(3)C6 s(5.84%)p15.70(91.71%)d0.42(2.45%) 0.002270312 - 0.681332344 Hartree
114 RY(4)C6 s(67.02%)p0.10(6.83%)d0.39(26.15%) 0.000596973 - 1.406626460 Hartree
115 RY(5)C6 s(14.11%)p0.13(1.78%)d5.96(84.11%) 0.000229322 - 1.725343690 Hartree
116 RY(6)C6 s(23.01%)p0.09(2.11%)d3.25(74.88%) 0.000109768 - 2.432550664 Hartree
117 RY(7)C6 s(33.94%)p0.06(2.14%)d1.88(63.92%) 0.000034411 - 2.485114026 Hartree
118 RY(8)C6 s(12.81%)p0.20(2.52%)d6.61(84.68%) 0.000020527 - 2.134401057 Hartree
119 RY(9)C6 s(40.37%)p0.02(0.96%)d1.45(58.68%) 0.000009361 - 2.930648703 Hartree
120 RY(10)C6 s(1.84%)p2.67(4.92%)d50.60(93.24%) 0.000001918 - 2.196329231 Hartree
121 RY(1)H7 s(100.00%) 0.000908767 - 0.560932073 Hartree
122 RY(1)H8 s(100.00%) 0.000776613 - 0.563683282 Hartree
123 RY(1)N9 s(0.00%)p1.00(91.06%)d0.10(8.94%) 0.002919232 - 1.481175819 Hartree
124 RY(2)N9 s(0.00%)p1.00(93.87%)d0.07(6.13%) 0.001563057 - 0.705297650 Hartree
125 RY(3)N9 s(27.39%)p2.63(71.98%)d0.02(0.63%) 0.000256730 - 0.986573632 Hartree
126 RY(4)N9 s(17.85%)p0.05(0.95%)d4.55(81.20%) 0.000029597 - 2.061700942 Hartree
127 RY(5)N9 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000023955 - 1.580245929 Hartree
128 RY(6)N9 s(54.70%)p0.41(22.32%)d0.42(22.98%) 0.000015398 - 1.378014646 Hartree
129 RY(7)N9 s(0.00%)p1.00(8.97%)d10.15(91.03%) 0.000011739 - 2.071638089 Hartree
130 RY(8)N9 s(12.46%)p0.38(4.73%)d6.64(82.81%) 0.000000128 - 2.086861140 Hartree
131 RY(9)N9 s(9.41%)p0.27(2.58%)d9.35(88.01%) 0.000000636 - 2.192972512 Hartree
132 RY(10)N9 s(78.33%)p0.05(3.70%)d0.23(17.96%) 0.000000292 - 3.302633302 Hartree
133 RY(1)H10 s(100.00%) 0.001105388 - 0.558103599 Hartree
134 RY(1)H11 s(100.00%) 0.001105388 - 0.558103599 Hartree
135 RY(1)H12 s(100.00%) 0.000776613 - 0.563683282 Hartree
136 RY(1)H13 s(100.00%) 0.000908767 - 0.560932073 Hartree
137 RY(1)Br14 s(0.00%)p1.00(25.47%)d2.93(74.53%) 0.001226962 - 0.523251456 Hartree
138 RY(2)Br14 s(0.75%)p53.16(39.73%)d79.66(59.53%) 0.001104747 - 0.573709334 Hartree
139 RY(3)Br14 s(20.18%)p3.22(65.07%)d0.73(14.75%) 0.000644669 - 0.545998152 Hartree
140 RY(4)Br14 s(0.00%)p1.00(43.16%)d1.32(56.84%) 0.000108268 - 0.580675557 Hartree
141 RY(5)Br14 s(40.88%)p0.66(27.04%)d0.78(32.08%) 0.000060248 - 0.644658300 Hartree
142 RY(6)Br14 s(21.83%)p0.65(14.10%)d2.93(64.07%) 0.000037355 - 1.011598534 Hartree
143 RY(7)Br14 s(0.66%)p1.20(0.79%)d99.99(98.56%) 0.000035073 - 0.497672375 Hartree
144 RY(8)Br14 s(87.45%)p0.11(9.75%)d0.03(2.80%) 0.000018483 - 4.943374483 Hartree
145 RY(9)Br14 s(0.00%)p1.00(31.40%)d2.18(68.60%) 0.000004421 - 0.571387675 Hartree
146 RY(10)Br14 s(29.67%)p1.45(43.12%)d0.92(27.20%) 0.000002089 - 1.141276673 Hartree
147 RY(11)Br14 s(98.78%)p0.01(0.80%)d0.00(0.42%) 0.000000583 - 32.964641383 Hartree
148 RY(12)Br14 s(99.70%)p0.00(0.16%)d0.00(0.14%) 0.000000140 - 44.604491401 Hartree
149 RY(1)H15 s(100.00%) 0.001369853 - 0.580432074 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 199 1.999993482 - -10.290013695 Hartree
2 CR(1)C2 200 1.999995970 - -10.258748233 Hartree
3 CR(1)C3 201 1.999996141 - -10.244640765 Hartree
4 CR(1)C4 202 1.999996512 - -10.326642937 Hartree
5 CR(1)C5 203 1.999996141 - -10.244640765 Hartree
6 CR(1)C6 204 1.999995970 - -10.258748233 Hartree
7 CR(1)N9 205 1.999999719 - -14.437252239 Hartree
8 CR(1)Br14 206 2.000000000 - -475.344532519 Hartree
9 CR(2)Br14 207 1.999999914 - -50.645007935 Hartree
10 CR(3)Br14 208 1.999901207 - -27.396001203 Hartree
11 CR(4)Br14 209 1.999999800 - -23.025283199 Hartree
12 CR(5)Br14 210 1.999984683 - -39.939528634 Hartree
13 CR(6)Br14 211 1.999999855 - -23.020827795 Hartree
14 CR(7)Br14 212 1.999984879 - -39.937581606 Hartree
15 CR(8)Br14 213 1.999999960 - -23.016980604 Hartree
16 CR(9)Br14 214 1.999994349 - -39.935899818 Hartree
17 CR(10)Br14 215 1.999991819 - -2.669405694 Hartree
18 CR(11)Br14 216 1.999997507 - -2.665865409 Hartree
19 CR(12)Br14 217 1.999997568 - -2.661852661 Hartree
20 CR(13)Br14 218 1.999996183 - -2.669325785 Hartree
21 CR(14)Br14 219 1.999996256 - -2.662062377 Hartree
22 LP(1)Br14 220 1.996682160 - -0.676345515 Hartree
23 LP(2)Br14 221 1.982544028 - -0.358174134 Hartree
24 LP(3)Br14 222 1.967647536 - -0.303209678 Hartree
25 BD(1)C1-C2 223, 224 1.983657094 - -0.620922362 Hartree
26 BD(1)C1-C6 225, 226 1.983657094 - -0.620922362 Hartree
27 BD(1)C1-Br14 227, 228 1.928908787 - -0.509923708 Hartree
28 BD(1)C1-H15 229, 230 1.954179569 - -0.534726626 Hartree
29 BD(1)C2-C3 231, 232 1.981970961 - -0.664525253 Hartree
30 BD(2)C2-C3 233, 234 1.808857739 - -0.310594519 Hartree
31 BD(1)C2-H13 235, 236 1.979954529 - -0.528116963 Hartree
32 BD(1)C3-C4 237, 238 1.975323047 - -0.641078796 Hartree
33 BD(1)C3-H12 239, 240 1.978356297 - -0.526923680 Hartree
34 BD(1)C4-C5 241, 242 1.975323047 - -0.641078796 Hartree
35 BD(1)C4-N9 243, 244 1.993206673 - -0.827571939 Hartree
36 BD(2)C4-N9 245, 246 1.961287355 - -0.407586933 Hartree
37 BD(1)C5-C6 247, 248 1.981970961 - -0.664525253 Hartree
38 BD(2)C5-C6 249, 250 1.808857739 - -0.310594519 Hartree
39 BD(1)C5-H8 251, 252 1.978356297 - -0.526923680 Hartree
40 BD(1)C6-H7 253, 254 1.979954529 - -0.528116963 Hartree
41 BD(1)N9-H10 255, 256 1.989466424 - -0.674803655 Hartree
42 BD(1)N9-H11 257, 258 1.989466424 - -0.674803655 Hartree
43 BD*(1)C1-C2 0.021615967 - 0.391032555 Hartree
44 BD*(1)C1-C6 0.021615967 - 0.391032555 Hartree
45 BD*(1)C1-Br14 0.052265817 - 0.003465852 Hartree
46 BD*(1)C1-H15 0.017188003 - 0.441030478 Hartree
47 BD*(1)C2-C3 0.010950524 - 0.604025759 Hartree
48 BD*(2)C2-C3 0.072095299 - 0.004687614 Hartree
49 BD*(1)C2-H13 0.011068274 - 0.460369191 Hartree
50 BD*(1)C3-C4 0.024004646 - 0.443752309 Hartree
51 BD*(1)C3-H12 0.012083534 - 0.450326455 Hartree
52 BD*(1)C4-C5 0.024004646 - 0.443752309 Hartree
53 BD*(1)C4-N9 0.012869781 - 0.496774223 Hartree
54 BD*(2)C4-N9 0.338748088 β -0.064265663 Hartree
55 BD*(1)C5-C6 0.010950524 β 0.604025759 Hartree
56 BD*(2)C5-C6 0.072095299 β 0.004687614 Hartree
57 BD*(1)C5-H8 0.012083534 β 0.450326455 Hartree
58 BD*(1)C6-H7 0.011068274 β 0.460369191 Hartree
59 BD*(1)N9-H10 0.008405987 β 0.427432636 Hartree
60 BD*(1)N9-H11 0.008405987 β 0.427432636 Hartree
61 RY(1)C1 259 0.005041350 β 0.732093373 Hartree
62 RY(2)C1 260 0.004828879 β 0.709087905 Hartree
63 RY(3)C1 261 0.001180093 β 1.162955462 Hartree
64 RY(4)C1 262 0.000697281 β 1.749762376 Hartree
65 RY(5)C1 263 0.000598998 β 1.962971078 Hartree
66 RY(6)C1 264 0.000267670 β 1.661907668 Hartree
67 RY(7)C1 265 0.000230836 β 2.239241048 Hartree
68 RY(8)C1 266 0.000041973 β 1.548149578 Hartree
69 RY(9)C1 267 0.000020026 β 4.113947433 Hartree
70 RY(10)C1 268 0.000004343 β 1.885616900 Hartree
71 RY(1)C2 269 0.004494006 β 1.164292546 Hartree
72 RY(2)C2 270 0.002434111 β 0.661752034 Hartree
73 RY(3)C2 271 0.002270312 β 0.681332344 Hartree
74 RY(4)C2 272 0.000596973 β 1.406626460 Hartree
75 RY(5)C2 273 0.000229322 β 1.725343690 Hartree
76 RY(6)C2 274 0.000109768 β 2.432550664 Hartree
77 RY(7)C2 275 0.000034411 β 2.485114024 Hartree
78 RY(8)C2 276 0.000020527 β 2.134401058 Hartree
79 RY(9)C2 277 0.000009361 β 2.930648705 Hartree
80 RY(10)C2 278 0.000001918 β 2.196329231 Hartree
81 RY(1)C3 279 0.004614125 β 1.158553512 Hartree
82 RY(2)C3 280 0.002780319 β 0.766427249 Hartree
83 RY(3)C3 281 0.000564406 β 0.943656942 Hartree
84 RY(4)C3 282 0.000184741 β 1.248804523 Hartree
85 RY(5)C3 283 0.000090128 β 1.637671319 Hartree
86 RY(6)C3 284 0.000070863 β 2.313346966 Hartree
87 RY(7)C3 285 0.000025825 β 3.606696191 Hartree
88 RY(8)C3 286 0.000021640 β 1.903366146 Hartree
89 RY(9)C3 287 0.000013083 β 2.163114167 Hartree
90 RY(10)C3 288 0.000000793 β 2.284821100 Hartree
91 RY(1)C4 289 0.004926238 β 1.180082999 Hartree
92 RY(2)C4 290 0.004312968 β 1.080876809 Hartree
93 RY(3)C4 291 0.002736683 β 1.879165047 Hartree
94 RY(4)C4 292 0.000815988 β 1.315793318 Hartree
95 RY(5)C4 293 0.000692812 β 1.829638229 Hartree
96 RY(6)C4 294 0.000202639 β 2.538074454 Hartree
97 RY(7)C4 295 0.000183153 β 2.227433656 Hartree
98 RY(8)C4 296 0.000090935 β 0.693978418 Hartree
99 RY(9)C4 297 0.000010197 β 3.331665883 Hartree
100 RY(10)C4 298 0.000002130 β 2.232559264 Hartree
101 RY(1)C5 299 0.004614125 β 1.158553512 Hartree
102 RY(2)C5 300 0.002780319 β 0.766427249 Hartree
103 RY(3)C5 301 0.000564406 β 0.943656942 Hartree
104 RY(4)C5 302 0.000184741 β 1.248804523 Hartree
105 RY(5)C5 303 0.000090128 β 1.637671319 Hartree
106 RY(6)C5 304 0.000070863 β 2.313346966 Hartree
107 RY(7)C5 305 0.000025825 β 3.606696192 Hartree
108 RY(8)C5 306 0.000021640 β 1.903366145 Hartree
109 RY(9)C5 307 0.000013083 β 2.163114167 Hartree
110 RY(10)C5 308 0.000000793 β 2.284821100 Hartree
111 RY(1)C6 309 0.004494006 β 1.164292546 Hartree
112 RY(2)C6 310 0.002434111 β 0.661752034 Hartree
113 RY(3)C6 311 0.002270312 β 0.681332344 Hartree
114 RY(4)C6 312 0.000596973 β 1.406626460 Hartree
115 RY(5)C6 313 0.000229322 β 1.725343690 Hartree
116 RY(6)C6 314 0.000109768 β 2.432550664 Hartree
117 RY(7)C6 315 0.000034411 β 2.485114026 Hartree
118 RY(8)C6 316 0.000020527 β 2.134401057 Hartree
119 RY(9)C6 317 0.000009361 β 2.930648703 Hartree
120 RY(10)C6 318 0.000001918 β 2.196329231 Hartree
121 RY(1)H7 319 0.000908767 β 0.560932073 Hartree
122 RY(1)H8 320 0.000776613 β 0.563683282 Hartree
123 RY(1)N9 321 0.002919232 β 1.481175819 Hartree
124 RY(2)N9 322 0.001563057 β 0.705297650 Hartree
125 RY(3)N9 323 0.000256730 β 0.986573632 Hartree
126 RY(4)N9 324 0.000029597 β 2.061700942 Hartree
127 RY(5)N9 325 0.000023955 β 1.580245929 Hartree
128 RY(6)N9 326 0.000015398 β 1.378014646 Hartree
129 RY(7)N9 327 0.000011739 β 2.071638089 Hartree
130 RY(8)N9 328 0.000000128 β 2.086861140 Hartree
131 RY(9)N9 329 0.000000636 β 2.192972512 Hartree
132 RY(10)N9 330 0.000000292 β 3.302633302 Hartree
133 RY(1)H10 331 0.001105388 β 0.558103599 Hartree
134 RY(1)H11 332 0.001105388 β 0.558103599 Hartree
135 RY(1)H12 333 0.000776613 β 0.563683282 Hartree
136 RY(1)H13 334 0.000908767 β 0.560932073 Hartree
137 RY(1)Br14 335 0.001226962 β 0.523251456 Hartree
138 RY(2)Br14 336 0.001104747 β 0.573709334 Hartree
139 RY(3)Br14 337 0.000644669 β 0.545998152 Hartree
140 RY(4)Br14 338 0.000108268 β 0.580675557 Hartree
141 RY(5)Br14 339 0.000060248 β 0.644658300 Hartree
142 RY(6)Br14 340 0.000037355 β 1.011598534 Hartree
143 RY(7)Br14 341 0.000035073 β 0.497672375 Hartree
144 RY(8)Br14 342 0.000018483 β 4.943374483 Hartree
145 RY(9)Br14 343 0.000004421 β 0.571387675 Hartree
146 RY(10)Br14 344 0.000002089 β 1.141276673 Hartree
147 RY(11)Br14 345 0.000000583 β 32.964641383 Hartree
148 RY(12)Br14 346 0.000000140 β 44.604491401 Hartree
149 RY(1)H15 347 0.001369853 β 0.580432074 Hartree

Quote

HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE.