WebMO Job Summary

515499: C14H12Br(+1) cis/trans-stilbene bromonium opened cation (H2O sol, 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 C14H12Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3112.2130881 Hartree
Dipole Moment 8.1977 Debye
Server batch (528539)
CPU time 4036.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.6014742 0.02006301973
b 0.3228007 0.01076747234
c 0.2459059 0.00820253790

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -482.92932 Ha
2 - 2 - -61.89101 Ha
3 - 2 - -56.41135 Ha
4 - 2 - -56.40739 Ha
5 - 2 - -56.40716 Ha
6 - 2 - -10.30782 Ha
7 - 2 - -10.29541 Ha
8 - 2 - -10.26303 Ha
9 - 2 - -10.25669 Ha
10 - 2 - -10.25538 Ha
11 - 2 - -10.2506 Ha
12 - 2 - -10.2399 Ha
13 - 2 - -10.23481 Ha
14 - 2 - -10.2343 Ha
15 - 2 - -10.2177 Ha
16 - 2 - -10.21693 Ha
17 - 2 - -10.21249 Ha
18 - 2 - -10.21016 Ha
19 - 2 - -10.20985 Ha
20 - 2 - -8.60133 Ha
21 - 2 - -6.55525 Ha
22 - 2 - -6.54207 Ha
23 - 2 - -6.54177 Ha
24 - 2 - -2.67078 Ha
25 - 2 - -2.66717 Ha
26 - 2 - -2.66692 Ha
27 - 2 - -2.65642 Ha
28 - 2 - -2.65641 Ha
29 - 2 - -0.92003 Ha
30 - 2 - -0.89459 Ha
31 - 2 - -0.85895 Ha
32 - 2 - -0.81848 Ha
33 - 2 - -0.79772 Ha
34 - 2 - -0.77413 Ha
35 - 2 - -0.76757 Ha
36 - 2 - -0.74601 Ha
37 - 2 - -0.68568 Ha
38 - 2 - -0.65363 Ha
39 - 2 - -0.62948 Ha
40 - 2 - -0.62427 Ha
41 - 2 - -0.59691 Ha
42 - 2 - -0.55418 Ha
43 - 2 - -0.53479 Ha
44 - 2 - -0.52969 Ha
45 - 2 - -0.51154 Ha
46 - 2 - -0.49275 Ha
47 - 2 - -0.4772 Ha
48 - 2 - -0.47057 Ha
49 - 2 - -0.46846 Ha
50 - 2 - -0.45306 Ha
51 - 2 - -0.44658 Ha
52 - 2 - -0.44075 Ha
53 - 2 - -0.41928 Ha
54 - 2 - -0.40996 Ha
55 - 2 - -0.39903 Ha
56 - 2 - -0.38832 Ha
57 - 2 - -0.38036 Ha
58 - 2 - -0.37247 Ha
59 - 2 - -0.36343 Ha
60 - 2 - -0.32976 Ha
61 - 2 - -0.30573 Ha
62 - 2 - -0.30122 Ha
63 - 2 - -0.29928 Ha
64 - 2 - -0.27331 Ha
65 - 2 - -0.26895 Ha
66 - 0 - -0.16451 Ha
67 - 0 - -0.05423 Ha
68 - 0 - -0.04287 Ha
69 - 0 - -0.02311 Ha
70 - 0 - -0.01323 Ha
71 - 0 - -0.00329 Ha
72 - 0 - 0.06372 Ha
73 - 0 - 0.0819 Ha
74 - 0 - 0.08805 Ha
75 - 0 - 0.1141 Ha
76 - 0 - 0.11587 Ha
77 - 0 - 0.12656 Ha
78 - 0 - 0.13402 Ha
79 - 0 - 0.14076 Ha
80 - 0 - 0.15111 Ha
81 - 0 - 0.15453 Ha
82 - 0 - 0.16647 Ha
83 - 0 - 0.17453 Ha
84 - 0 - 0.17989 Ha
85 - 0 - 0.18562 Ha
86 - 0 - 0.1992 Ha
87 - 0 - 0.20968 Ha
88 - 0 - 0.22452 Ha
89 - 0 - 0.26387 Ha
90 - 0 - 0.26852 Ha
91 - 0 - 0.28751 Ha
92 - 0 - 0.28779 Ha
93 - 0 - 0.29143 Ha
94 - 0 - 0.3031 Ha
95 - 0 - 0.30881 Ha
96 - 0 - 0.32236 Ha
97 - 0 - 0.34934 Ha
98 - 0 - 0.38055 Ha
99 - 0 - 0.40832 Ha
100 - 0 - 0.43168 Ha
101 - 0 - 0.43749 Ha
102 - 0 - 0.44463 Ha
103 - 0 - 0.45896 Ha
104 - 0 - 0.4679 Ha
105 - 0 - 0.47813 Ha
106 - 0 - 0.48458 Ha
107 - 0 - 0.49197 Ha
108 - 0 - 0.50283 Ha
109 - 0 - 0.50848 Ha
110 - 0 - 0.5128 Ha
111 - 0 - 0.51864 Ha
112 - 0 - 0.52374 Ha
113 - 0 - 0.53467 Ha
114 - 0 - 0.54786 Ha
115 - 0 - 0.55026 Ha
116 - 0 - 0.55656 Ha
117 - 0 - 0.56549 Ha
118 - 0 - 0.57244 Ha
119 - 0 - 0.57372 Ha
120 - 0 - 0.57682 Ha
121 - 0 - 0.58005 Ha
122 - 0 - 0.5881 Ha
123 - 0 - 0.59178 Ha
124 - 0 - 0.59708 Ha
125 - 0 - 0.59898 Ha
126 - 0 - 0.60183 Ha
127 - 0 - 0.61458 Ha
128 - 0 - 0.62702 Ha
129 - 0 - 0.64161 Ha
130 - 0 - 0.66349 Ha
131 - 0 - 0.68452 Ha
132 - 0 - 0.68741 Ha
133 - 0 - 0.71026 Ha
134 - 0 - 0.73492 Ha
135 - 0 - 0.75889 Ha
136 - 0 - 0.76684 Ha
137 - 0 - 0.78505 Ha
138 - 0 - 0.80131 Ha
139 - 0 - 0.80962 Ha
140 - 0 - 0.81645 Ha
141 - 0 - 0.82409 Ha
142 - 0 - 0.82745 Ha
143 - 0 - 0.83543 Ha
144 - 0 - 0.8401 Ha
145 - 0 - 0.84331 Ha
146 - 0 - 0.86315 Ha
147 - 0 - 0.87288 Ha
148 - 0 - 0.8789 Ha
149 - 0 - 0.90026 Ha
150 - 0 - 0.91611 Ha
151 - 0 - 0.91835 Ha
152 - 0 - 0.92291 Ha
153 - 0 - 0.93068 Ha
154 - 0 - 0.94861 Ha
155 - 0 - 0.96469 Ha
156 - 0 - 0.99038 Ha
157 - 0 - 1.00498 Ha
158 - 0 - 1.036 Ha
159 - 0 - 1.05551 Ha
160 - 0 - 1.06188 Ha
161 - 0 - 1.08596 Ha
162 - 0 - 1.10518 Ha
163 - 0 - 1.11133 Ha
164 - 0 - 1.14225 Ha
165 - 0 - 1.15597 Ha
166 - 0 - 1.16593 Ha
167 - 0 - 1.18816 Ha
168 - 0 - 1.20208 Ha
169 - 0 - 1.22912 Ha
170 - 0 - 1.26078 Ha
171 - 0 - 1.29046 Ha
172 - 0 - 1.32752 Ha
173 - 0 - 1.37242 Ha
174 - 0 - 1.38455 Ha
175 - 0 - 1.39114 Ha
176 - 0 - 1.39901 Ha
177 - 0 - 1.41104 Ha
178 - 0 - 1.4186 Ha
179 - 0 - 1.42648 Ha
180 - 0 - 1.44468 Ha
181 - 0 - 1.45433 Ha
182 - 0 - 1.45671 Ha
183 - 0 - 1.46264 Ha
184 - 0 - 1.48603 Ha
185 - 0 - 1.48967 Ha
186 - 0 - 1.50785 Ha
187 - 0 - 1.54591 Ha
188 - 0 - 1.62421 Ha
189 - 0 - 1.689 Ha
190 - 0 - 1.71182 Ha
191 - 0 - 1.74183 Ha
192 - 0 - 1.75664 Ha
193 - 0 - 1.77565 Ha
194 - 0 - 1.80198 Ha
195 - 0 - 1.80942 Ha
196 - 0 - 1.84243 Ha
197 - 0 - 1.85169 Ha
198 - 0 - 1.87274 Ha
199 - 0 - 1.89227 Ha
200 - 0 - 1.90255 Ha
201 - 0 - 1.90793 Ha
202 - 0 - 1.92747 Ha
203 - 0 - 1.95342 Ha
204 - 0 - 1.96027 Ha
205 - 0 - 1.99119 Ha
206 - 0 - 2.00012 Ha
207 - 0 - 2.0135 Ha
208 - 0 - 2.03659 Ha
209 - 0 - 2.07745 Ha
210 - 0 - 2.08384 Ha
211 - 0 - 2.10633 Ha
212 - 0 - 2.11506 Ha
213 - 0 - 2.11688 Ha
214 - 0 - 2.12937 Ha
215 - 0 - 2.15519 Ha
216 - 0 - 2.1665 Ha
217 - 0 - 2.19964 Ha
218 - 0 - 2.22396 Ha
219 - 0 - 2.23613 Ha
220 - 0 - 2.26106 Ha
221 - 0 - 2.26993 Ha
222 - 0 - 2.27678 Ha
223 - 0 - 2.28964 Ha
224 - 0 - 2.31935 Ha
225 - 0 - 2.32608 Ha
226 - 0 - 2.40676 Ha
227 - 0 - 2.48514 Ha
228 - 0 - 2.50442 Ha
229 - 0 - 2.54211 Ha
230 - 0 - 2.55363 Ha
231 - 0 - 2.56131 Ha
232 - 0 - 2.58855 Ha
233 - 0 - 2.5993 Ha
234 - 0 - 2.62703 Ha
235 - 0 - 2.67608 Ha
236 - 0 - 2.69404 Ha
237 - 0 - 2.70457 Ha
238 - 0 - 2.70668 Ha
239 - 0 - 2.71814 Ha
240 - 0 - 2.72268 Ha
241 - 0 - 2.74682 Ha
242 - 0 - 2.78993 Ha
243 - 0 - 2.85605 Ha
244 - 0 - 2.89714 Ha
245 - 0 - 3.02594 Ha
246 - 0 - 3.10936 Ha
247 - 0 - 3.34888 Ha
248 - 0 - 3.38024 Ha
249 - 0 - 4.02687 Ha
250 - 0 - 4.05167 Ha
251 - 0 - 4.0684 Ha
252 - 0 - 4.07691 Ha
253 - 0 - 4.09612 Ha
254 - 0 - 4.12044 Ha
255 - 0 - 4.18191 Ha
256 - 0 - 4.27713 Ha
257 - 0 - 4.28006 Ha
258 - 0 - 4.31864 Ha
259 - 0 - 4.38428 Ha
260 - 0 - 4.42491 Ha
261 - 0 - 4.67033 Ha
262 - 0 - 4.68089 Ha
263 - 0 - 8.65194 Ha
264 - 0 - 73.9541 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.35516  
2 C 0.09705  
3 C -0.14796  
4 C -0.10719  
5 C -0.24010  
6 C -0.08063  
7 C -0.24782  
8 C -0.08636  
9 H 0.27222  
10 H 0.27797  
11 H 0.27407  
12 H 0.27686  
13 H 0.27021  
14 H 0.28794  
15 C -0.06672  
16 C -0.20656  
17 C -0.22756  
18 C -0.20360  
19 C -0.22418  
20 C -0.20701  
21 H 0.25952  
22 H 0.25959  
23 H 0.25749  
24 H 0.25938  
25 H 0.25645  
26 Br 0.02483  
27 H 0.32731  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993501 - -10.295360906 Hartree
2 C1 Val(2s) 1.051877832 - -0.260057928 Hartree
3 C1 Ryd(3s) 0.001435400 - 1.382737545 Hartree
4 C1 Ryd(4s) 0.000014247 - 4.253434615 Hartree
5 C1 Val(2p) 1.076320118 - -0.140355835 Hartree
6 C1 Ryd(3p) 0.006156008 - 0.638255402 Hartree
7 C1 Val(2p) 1.025696541 - -0.174411950 Hartree
8 C1 Ryd(3p) 0.003397091 - 0.693785432 Hartree
9 C1 Val(2p) 1.177646893 - -0.176327354 Hartree
10 C1 Ryd(3p) 0.006869742 - 0.848681374 Hartree
11 C1 Ryd(3d) 0.001159751 - 2.213395051 Hartree
12 C1 Ryd(3d) 0.000748511 - 2.029587271 Hartree
13 C1 Ryd(3d) 0.001299983 - 1.986121873 Hartree
14 C1 Ryd(3d) 0.001218288 - 1.919394816 Hartree
15 C1 Ryd(3d) 0.001326886 - 2.063613051 Hartree
16 C2 Cor(1s) 1.999995741 - -10.307781002 Hartree
17 C2 Val(2s) 0.998834460 - -0.209851912 Hartree
18 C2 Ryd(3s) 0.001663799 - 1.066676290 Hartree
19 C2 Ryd(4s) 0.000084795 - 4.206292086 Hartree
20 C2 Val(2p) 0.960298122 - -0.082629708 Hartree
21 C2 Ryd(3p) 0.001792989 - 0.749071830 Hartree
22 C2 Val(2p) 0.930553789 - -0.149207329 Hartree
23 C2 Ryd(3p) 0.003852041 - 0.791624434 Hartree
24 C2 Val(2p) 0.997997511 - -0.145508376 Hartree
25 C2 Ryd(3p) 0.003775463 - 0.783529967 Hartree
26 C2 Ryd(3d) 0.000871981 - 2.124951640 Hartree
27 C2 Ryd(3d) 0.000829646 - 2.136799893 Hartree
28 C2 Ryd(3d) 0.001140518 - 2.006404776 Hartree
29 C2 Ryd(3d) 0.000775818 - 2.063988053 Hartree
30 C2 Ryd(3d) 0.000487063 - 1.893889907 Hartree
31 C3 Cor(1s) 1.999996521 - -10.262991997 Hartree
32 C3 Val(2s) 0.898278627 - -0.124422949 Hartree
33 C3 Ryd(3s) 0.000455625 - 0.973640420 Hartree
34 C3 Ryd(4s) 0.000089567 - 4.221911821 Hartree
35 C3 Val(2p) 1.081524990 - -0.094952353 Hartree
36 C3 Ryd(3p) 0.004295528 - 1.014229889 Hartree
37 C3 Val(2p) 1.072144929 - -0.116403253 Hartree
38 C3 Ryd(3p) 0.002910745 - 0.888318001 Hartree
39 C3 Val(2p) 1.082099008 - -0.107802772 Hartree
40 C3 Ryd(3p) 0.003046162 - 0.942541884 Hartree
41 C3 Ryd(3d) 0.000590488 - 2.207982125 Hartree
42 C3 Ryd(3d) 0.000671385 - 2.269113206 Hartree
43 C3 Ryd(3d) 0.000613099 - 2.222378322 Hartree
44 C3 Ryd(3d) 0.000610131 - 2.090511894 Hartree
45 C3 Ryd(3d) 0.000635228 - 2.034417005 Hartree
46 C4 Cor(1s) 1.999996128 - -10.250567190 Hartree
47 C4 Val(2s) 0.978358144 - -0.143857360 Hartree
48 C4 Ryd(3s) 0.000528527 - 1.200174831 Hartree
49 C4 Ryd(4s) 0.000055188 - 4.032185639 Hartree
50 C4 Val(2p) 1.068223237 - -0.080291648 Hartree
51 C4 Ryd(3p) 0.003289981 - 0.819879732 Hartree
52 C4 Val(2p) 1.059741501 - -0.111658558 Hartree
53 C4 Ryd(3p) 0.002794574 - 0.885435794 Hartree
54 C4 Val(2p) 0.987861531 - -0.082449464 Hartree
55 C4 Ryd(3p) 0.002794775 - 0.739748498 Hartree
56 C4 Ryd(3d) 0.000914363 - 2.122216713 Hartree
57 C4 Ryd(3d) 0.000663081 - 2.217874515 Hartree
58 C4 Ryd(3d) 0.000811850 - 2.186251195 Hartree
59 C4 Ryd(3d) 0.000604519 - 2.030904788 Hartree
60 C4 Ryd(3d) 0.000555360 - 2.000095035 Hartree
61 C5 Cor(1s) 1.999996207 - -10.234791086 Hartree
62 C5 Val(2s) 0.983073989 - -0.141859374 Hartree
63 C5 Ryd(3s) 0.000614084 - 1.210870669 Hartree
64 C5 Ryd(4s) 0.000048371 - 3.979246265 Hartree
65 C5 Val(2p) 1.055500794 - -0.062476234 Hartree
66 C5 Ryd(3p) 0.003695424 - 0.703237363 Hartree
67 C5 Val(2p) 1.055076335 - -0.095848165 Hartree
68 C5 Ryd(3p) 0.003035212 - 0.745669274 Hartree
69 C5 Val(2p) 1.131807592 - -0.106246601 Hartree
70 C5 Ryd(3p) 0.003783937 - 0.912922160 Hartree
71 C5 Ryd(3d) 0.000664528 - 2.208906101 Hartree
72 C5 Ryd(3d) 0.000772963 - 2.167499333 Hartree
73 C5 Ryd(3d) 0.000850065 - 2.132445537 Hartree
74 C5 Ryd(3d) 0.000539488 - 2.085503166 Hartree
75 C5 Ryd(3d) 0.000641990 - 1.931191304 Hartree
76 C6 Cor(1s) 1.999996299 - -10.256659718 Hartree
77 C6 Val(2s) 0.999213594 - -0.160780372 Hartree
78 C6 Ryd(3s) 0.000426003 - 1.196272698 Hartree
79 C6 Ryd(4s) 0.000050975 - 3.985710239 Hartree
80 C6 Val(2p) 1.131001619 - -0.100652036 Hartree
81 C6 Ryd(3p) 0.004430070 - 0.981119046 Hartree
82 C6 Val(2p) 0.947646944 - -0.087789404 Hartree
83 C6 Ryd(3p) 0.002190675 - 0.657472783 Hartree
84 C6 Val(2p) 0.989235571 - -0.084537753 Hartree
85 C6 Ryd(3p) 0.002700314 - 0.712118666 Hartree
86 C6 Ryd(3d) 0.000733798 - 2.108370117 Hartree
87 C6 Ryd(3d) 0.000878316 - 2.103958597 Hartree
88 C6 Ryd(3d) 0.000664286 - 2.240300415 Hartree
89 C6 Ryd(3d) 0.000793405 - 1.982137468 Hartree
90 C6 Ryd(3d) 0.000665615 - 1.993554895 Hartree
91 C7 Cor(1s) 1.999996182 - -10.234282723 Hartree
92 C7 Val(2s) 0.982392145 - -0.140832306 Hartree
93 C7 Ryd(3s) 0.000626143 - 1.232281717 Hartree
94 C7 Ryd(4s) 0.000047050 - 3.958305819 Hartree
95 C7 Val(2p) 1.091953049 - -0.072573911 Hartree
96 C7 Ryd(3p) 0.003990189 - 0.781260581 Hartree
97 C7 Val(2p) 1.109613993 - -0.110129973 Hartree
98 C7 Ryd(3p) 0.003290970 - 0.863263911 Hartree
99 C7 Val(2p) 1.049263353 - -0.083507319 Hartree
100 C7 Ryd(3p) 0.003188256 - 0.709408679 Hartree
101 C7 Ryd(3d) 0.000807636 - 2.123410085 Hartree
102 C7 Ryd(3d) 0.000689280 - 2.206038846 Hartree
103 C7 Ryd(3d) 0.000778179 - 2.171026008 Hartree
104 C7 Ryd(3d) 0.000663280 - 2.018308584 Hartree
105 C7 Ryd(3d) 0.000521993 - 2.007210666 Hartree
106 C8 Cor(1s) 1.999996338 - -10.255348944 Hartree
107 C8 Val(2s) 0.982268369 - -0.151084188 Hartree
108 C8 Ryd(3s) 0.000584627 - 1.139369070 Hartree
109 C8 Ryd(4s) 0.000060483 - 4.070803415 Hartree
110 C8 Val(2p) 1.028525669 - -0.069673500 Hartree
111 C8 Ryd(3p) 0.003201550 - 0.758219873 Hartree
112 C8 Val(2p) 0.983697994 - -0.100102016 Hartree
113 C8 Ryd(3p) 0.002441674 - 0.748511576 Hartree
114 C8 Val(2p) 1.078556280 - -0.114061003 Hartree
115 C8 Ryd(3p) 0.003422212 - 0.916552645 Hartree
116 C8 Ryd(3d) 0.000707862 - 2.199361099 Hartree
117 C8 Ryd(3d) 0.000829883 - 2.155986578 Hartree
118 C8 Ryd(3d) 0.000879185 - 2.139936602 Hartree
119 C8 Ryd(3d) 0.000624880 - 2.086674735 Hartree
120 C8 Ryd(3d) 0.000565683 - 1.929399323 Hartree
121 H9 Val(1s) 0.726946320 - 0.091194988 Hartree
122 H9 Ryd(2s) 0.000833001 - 0.574027599 Hartree
123 H10 Val(1s) 0.721400707 - 0.105931629 Hartree
124 H10 Ryd(2s) 0.000633573 - 0.556515563 Hartree
125 H11 Val(1s) 0.725290963 - 0.098892328 Hartree
126 H11 Ryd(2s) 0.000643386 - 0.553660216 Hartree
127 H12 Val(1s) 0.722498986 - 0.106017608 Hartree
128 H12 Ryd(2s) 0.000645635 - 0.557345497 Hartree
129 H13 Val(1s) 0.727997682 - 0.094748321 Hartree
130 H13 Ryd(2s) 0.001794663 - 0.654384015 Hartree
131 H14 Val(1s) 0.710776593 - 0.068596820 Hartree
132 H14 Ryd(2s) 0.001280031 - 0.606448423 Hartree
133 C15 Cor(1s) 1.999995591 - -10.239859928 Hartree
134 C15 Val(2s) 0.886718044 - -0.108746502 Hartree
135 C15 Ryd(3s) 0.001083256 - 1.115788239 Hartree
136 C15 Ryd(4s) 0.000063916 - 4.327051959 Hartree
137 C15 Val(2p) 1.024909021 - -0.076806244 Hartree
138 C15 Ryd(3p) 0.004277086 - 0.975922220 Hartree
139 C15 Val(2p) 1.059234289 - -0.107277672 Hartree
140 C15 Ryd(3p) 0.003001715 - 0.867811238 Hartree
141 C15 Val(2p) 1.080222474 - -0.059058639 Hartree
142 C15 Ryd(3p) 0.003885408 - 0.945002100 Hartree
143 C15 Ryd(3d) 0.000644676 - 2.180357981 Hartree
144 C15 Ryd(3d) 0.000732043 - 2.276076514 Hartree
145 C15 Ryd(3d) 0.000743227 - 2.162099871 Hartree
146 C15 Ryd(3d) 0.000507938 - 2.008692850 Hartree
147 C15 Ryd(3d) 0.000698984 - 2.240491365 Hartree
148 C16 Cor(1s) 1.999996264 - -10.217665500 Hartree
149 C16 Val(2s) 0.960782292 - -0.108595613 Hartree
150 C16 Ryd(3s) 0.000616790 - 1.182029276 Hartree
151 C16 Ryd(4s) 0.000060306 - 4.086972553 Hartree
152 C16 Val(2p) 1.137395748 - -0.080535216 Hartree
153 C16 Ryd(3p) 0.003820952 - 0.967541944 Hartree
154 C16 Val(2p) 1.012185366 - -0.087553523 Hartree
155 C16 Ryd(3p) 0.002167842 - 0.697703699 Hartree
156 C16 Val(2p) 1.082482138 - -0.043735715 Hartree
157 C16 Ryd(3p) 0.003533494 - 0.816303863 Hartree
158 C16 Ryd(3d) 0.000700188 - 2.165548896 Hartree
159 C16 Ryd(3d) 0.000879790 - 2.204860544 Hartree
160 C16 Ryd(3d) 0.000608576 - 2.162966642 Hartree
161 C16 Ryd(3d) 0.000626080 - 1.929294293 Hartree
162 C16 Ryd(3d) 0.000701895 - 2.202750276 Hartree
163 C17 Cor(1s) 1.999996298 - -10.209863654 Hartree
164 C17 Val(2s) 0.972400920 - -0.111516968 Hartree
165 C17 Ryd(3s) 0.000561693 - 1.262361226 Hartree
166 C17 Ryd(4s) 0.000045712 - 3.976398430 Hartree
167 C17 Val(2p) 1.036158036 - -0.039734894 Hartree
168 C17 Ryd(3p) 0.003359559 - 0.676514305 Hartree
169 C17 Val(2p) 1.023812385 - -0.080840598 Hartree
170 C17 Ryd(3p) 0.002133064 - 0.687730430 Hartree
171 C17 Val(2p) 1.180768874 - -0.066123550 Hartree
172 C17 Ryd(3p) 0.004864584 - 1.050338252 Hartree
173 C17 Ryd(3d) 0.000609352 - 2.259033257 Hartree
174 C17 Ryd(3d) 0.000717771 - 2.211144624 Hartree
175 C17 Ryd(3d) 0.000709358 - 2.053661348 Hartree
176 C17 Ryd(3d) 0.000532328 - 2.034900047 Hartree
177 C17 Ryd(3d) 0.000886075 - 2.100762012 Hartree
178 C18 Cor(1s) 1.999996329 - -10.212398026 Hartree
179 C18 Val(2s) 0.978921701 - -0.115854582 Hartree
180 C18 Ryd(3s) 0.000451030 - 1.252849317 Hartree
181 C18 Ryd(4s) 0.000049287 - 3.982729274 Hartree
182 C18 Val(2p) 1.095066679 - -0.060585728 Hartree
183 C18 Ryd(3p) 0.003592842 - 0.858309923 Hartree
184 C18 Val(2p) 1.050832534 - -0.094537894 Hartree
185 C18 Ryd(3p) 0.002307088 - 0.805971529 Hartree
186 C18 Val(2p) 1.065124290 - -0.030723048 Hartree
187 C18 Ryd(3p) 0.003725391 - 0.746128010 Hartree
188 C18 Ryd(3d) 0.000871694 - 2.120893632 Hartree
189 C18 Ryd(3d) 0.000746870 - 2.241191159 Hartree
190 C18 Ryd(3d) 0.000727274 - 2.118413987 Hartree
191 C18 Ryd(3d) 0.000481461 - 1.920524459 Hartree
192 C18 Ryd(3d) 0.000708125 - 2.224295455 Hartree
193 C19 Cor(1s) 1.999996301 - -10.210170421 Hartree
194 C19 Val(2s) 0.973568122 - -0.112260207 Hartree
195 C19 Ryd(3s) 0.000526036 - 1.273410837 Hartree
196 C19 Ryd(4s) 0.000047489 - 3.966901685 Hartree
197 C19 Val(2p) 1.131128000 - -0.068858921 Hartree
198 C19 Ryd(3p) 0.003946819 - 0.936280083 Hartree
199 C19 Val(2p) 1.014782369 - -0.079148462 Hartree
200 C19 Ryd(3p) 0.002078815 - 0.672463819 Hartree
201 C19 Val(2p) 1.090503763 - -0.038522907 Hartree
202 C19 Ryd(3p) 0.004144291 - 0.806169213 Hartree
203 C19 Ryd(3d) 0.000683977 - 2.164206030 Hartree
204 C19 Ryd(3d) 0.000914459 - 2.185956787 Hartree
205 C19 Ryd(3d) 0.000590093 - 2.155405216 Hartree
206 C19 Ryd(3d) 0.000604885 - 1.939633109 Hartree
207 C19 Ryd(3d) 0.000668787 - 2.209822993 Hartree
208 C20 Cor(1s) 1.999996330 - -10.216889113 Hartree
209 C20 Val(2s) 0.962470562 - -0.108731259 Hartree
210 C20 Ryd(3s) 0.000562480 - 1.228058052 Hartree
211 C20 Ryd(4s) 0.000054450 - 4.022276352 Hartree
212 C20 Val(2p) 1.028729407 - -0.046367412 Hartree
213 C20 Ryd(3p) 0.002794418 - 0.692513028 Hartree
214 C20 Val(2p) 1.024913728 - -0.087716332 Hartree
215 C20 Ryd(3p) 0.001965642 - 0.713430228 Hartree
216 C20 Val(2p) 1.177329828 - -0.073408710 Hartree
217 C20 Ryd(3p) 0.004712122 - 1.047930929 Hartree
218 C20 Ryd(3d) 0.000613648 - 2.263803408 Hartree
219 C20 Ryd(3d) 0.000710594 - 2.210645634 Hartree
220 C20 Ryd(3d) 0.000732924 - 2.058586238 Hartree
221 C20 Ryd(3d) 0.000569005 - 2.020649905 Hartree
222 C20 Ryd(3d) 0.000859645 - 2.110936296 Hartree
223 H21 Val(1s) 0.739661181 - 0.103036995 Hartree
224 H21 Ryd(2s) 0.000823748 - 0.584458953 Hartree
225 H22 Val(1s) 0.739702432 - 0.111703885 Hartree
226 H22 Ryd(2s) 0.000710470 - 0.570436012 Hartree
227 H23 Val(1s) 0.741817426 - 0.111104759 Hartree
228 H23 Ryd(2s) 0.000695976 - 0.570346442 Hartree
229 H24 Val(1s) 0.739912266 - 0.111862716 Hartree
230 H24 Ryd(2s) 0.000709862 - 0.570163813 Hartree
231 H25 Val(1s) 0.742318567 - 0.099557156 Hartree
232 H25 Ryd(2s) 0.001228640 - 0.638414412 Hartree
233 Br26 Cor(1s) 2.000000000 - -475.168339011 Hartree
234 Br26 Cor(2s) 1.999999880 - -50.562211815 Hartree
235 Br26 Cor(3s) 1.999842936 - -27.667207535 Hartree
236 Br26 Val(4s) 1.890956670 - -0.726706980 Hartree
237 Br26 Ryd(5s) 0.001758410 - 0.528876927 Hartree
238 Br26 Ryd(6s) 0.000050750 - 3.091420819 Hartree
239 Br26 Ryd(8s) 0.000005082 - 50.994110703 Hartree
240 Br26 Ryd(7s) 0.000000265 - 29.852625099 Hartree
241 Br26 Cor(3p) 1.999999954 - -22.860922330 Hartree
242 Br26 Cor(2p) 1.999989977 - -40.088192289 Hartree
243 Br26 Val(4p) 1.956706290 - -0.300775435 Hartree
244 Br26 Ryd(5p) 0.000813985 - 0.586855610 Hartree
245 Br26 Cor(3p) 1.999999772 - -22.869450200 Hartree
246 Br26 Cor(2p) 1.999970681 - -40.091858725 Hartree
247 Br26 Val(4p) 1.364152746 - -0.266663855 Hartree
248 Br26 Ryd(5p) 0.002035153 - 0.704509371 Hartree
249 Br26 Cor(3p) 1.999999902 - -22.863786028 Hartree
250 Br26 Cor(2p) 1.999989582 - -40.089449913 Hartree
251 Br26 Val(4p) 1.750010441 - -0.287736838 Hartree
252 Br26 Ryd(5p) 0.001548954 - 0.552269199 Hartree
253 Br26 Cor(3d) 1.999995016 - -2.664357920 Hartree
254 Br26 Ryd(4d) 0.001089211 - 0.688089539 Hartree
255 Br26 Cor(3d) 1.999997024 - -2.659257946 Hartree
256 Br26 Ryd(4d) 0.000384500 - 0.597562370 Hartree
257 Br26 Cor(3d) 1.999991478 - -2.667020997 Hartree
258 Br26 Ryd(4d) 0.003005397 - 0.795048174 Hartree
259 Br26 Cor(3d) 1.999993625 - -2.664401635 Hartree
260 Br26 Ryd(4d) 0.002048404 - 0.766262127 Hartree
261 Br26 Cor(3d) 1.999997197 - -2.662671135 Hartree
262 Br26 Ryd(4d) 0.000840629 - 0.623554632 Hartree
263 H27 Val(1s) 0.671139614 - 0.101160349 Hartree
264 H27 Ryd(2s) 0.001549218 - 0.619220384 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993501 - -10.295360906 Hartree
2 CR(1)C2 s(100.00%) 1.999995741 - -10.307781002 Hartree
3 CR(1)C3 s(100.00%) 1.999996521 - -10.262991997 Hartree
4 CR(1)C4 s(100.00%) 1.999996128 - -10.250567190 Hartree
5 CR(1)C5 s(100.00%) 1.999996207 - -10.234791086 Hartree
6 CR(1)C6 s(100.00%) 1.999996299 - -10.256659718 Hartree
7 CR(1)C7 s(100.00%) 1.999996182 - -10.234282723 Hartree
8 CR(1)C8 s(100.00%) 1.999996338 - -10.255348944 Hartree
9 CR(1)C15 s(100.00%) 1.999995591 - -10.239859928 Hartree
10 CR(1)C16 s(100.00%) 1.999996264 - -10.217665500 Hartree
11 CR(1)C17 s(100.00%) 1.999996298 - -10.209863654 Hartree
12 CR(1)C18 s(100.00%) 1.999996329 - -10.212398026 Hartree
13 CR(1)C19 s(100.00%) 1.999996301 - -10.210170421 Hartree
14 CR(1)C20 s(100.00%) 1.999996330 - -10.216889113 Hartree
15 CR(1)Br26 s(100.00%) 2.000000000 - -475.168339011 Hartree
16 CR(2)Br26 s(100.00%) 1.999999880 - -50.562211815 Hartree
17 CR(3)Br26 s(100.00%) 1.999842936 - -27.667207535 Hartree
18 CR(4)Br26 s(0.00%)p1.00(100.00%) 1.999999954 - -22.860922330 Hartree
19 CR(5)Br26 s(0.00%)p1.00(100.00%) 1.999989977 - -40.088192289 Hartree
20 CR(6)Br26 s(0.00%)p1.00(100.00%) 1.999999772 - -22.869450200 Hartree
21 CR(7)Br26 s(0.00%)p1.00(100.00%) 1.999970681 - -40.091858725 Hartree
22 CR(8)Br26 s(0.00%)p1.00(100.00%) 1.999999902 - -22.863786028 Hartree
23 CR(9)Br26 s(0.00%)p1.00(100.00%) 1.999989582 - -40.089449913 Hartree
24 CR(10)Br26 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999995016 - -2.664357920 Hartree
25 CR(11)Br26 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997024 - -2.659257946 Hartree
26 CR(12)Br26 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999991478 - -2.667020997 Hartree
27 CR(13)Br26 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999993625 - -2.664401635 Hartree
28 CR(14)Br26 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997197 - -2.662671135 Hartree
29 LP(1)Br26 s(88.71%)p0.13(11.29%)d0.00(0.00%) 1.994439691 - -0.701665998 Hartree
30 LP(2)Br26 s(0.20%)p99.99(99.77%)d0.13(0.03%) 1.975736476 - -0.303525614 Hartree
31 LP(3)Br26 s(0.35%)p99.99(99.63%)d0.08(0.03%) 1.964450465 - -0.303670850 Hartree
32 BD(1)C1(C2) 1s(28.61%)p2.49(71.32%)d0.00(0.08%) 1.007267249 - -0.137738546 Hartree
33 BD(1)C2(C1) 2s(34.79%)p1.87(65.15%)d0.00(0.06%) 1.000639984 - -0.135726619 Hartree
34 BD(1)C1(C15) 1s(29.29%)p2.41(70.65%)d0.00(0.06%) 1.024196777 - -0.136331407 Hartree
35 BD(1)C15(C1) 15s(29.50%)p2.39(70.44%)d0.00(0.06%) 0.949587149 - -0.108218258 Hartree
36 BD(1)C1(Br26) 1s(16.62%)p5.01(83.27%)d0.01(0.10%) 0.999108218 - -0.255887915 Hartree
37 BD(1)Br26(C1) 26s(10.84%)p8.18(88.71%)d0.04(0.45%) 1.037326775 - -0.261367299 Hartree
38 BD(1)C1(H27) 1s(25.54%)p2.91(74.38%)d0.00(0.08%) 1.307627116 - -0.201866759 Hartree
39 BD(1)H27(C1) 27s(100.00%) 0.671128456 - 0.103620068 Hartree
40 BD(1)C2(C3) 2s(38.21%)p1.62(61.72%)d0.00(0.07%) 0.985801274 - -0.069736679 Hartree
41 BD(1)C3(C2) 3s(34.13%)p1.93(65.82%)d0.00(0.05%) 1.017540701 - -0.084248483 Hartree
42 BD(2)C2(C3) 2s(0.01%)p99.99(99.90%)d8.43(0.09%) 0.639233775 - -0.171448225 Hartree
43 BD(2)C3(C2) 3s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.037910861 - -0.160897264 Hartree
44 BD(1)C2(H14) 2s(26.98%)p2.70(72.93%)d0.00(0.09%) 1.265589741 - -0.192980716 Hartree
45 BD(1)H14(C2) 14s(100.00%) 0.710770742 - 0.070195882 Hartree
46 BD(1)C3(C4) 3s(33.73%)p1.96(66.23%)d0.00(0.05%) 1.043155574 - -0.097752247 Hartree
47 BD(1)C4(C3) 4s(33.02%)p2.03(66.91%)d0.00(0.07%) 0.960060323 - -0.051341535 Hartree
48 BD(1)C3(C8) 3s(32.08%)p2.12(67.87%)d0.00(0.05%) 1.037222036 - -0.094504992 Hartree
49 BD(1)C8(C3) 8s(33.46%)p1.99(66.47%)d0.00(0.07%) 0.959383931 - -0.058878298 Hartree
50 BD(1)C4(C5) 4s(36.18%)p1.76(63.76%)d0.00(0.07%) 1.003833637 - -0.039954201 Hartree
51 BD(1)C5(C4) 5s(35.47%)p1.82(64.46%)d0.00(0.07%) 0.991232405 - -0.035463048 Hartree
52 BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.860170624 - -0.145724705 Hartree
53 BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.970521892 - -0.142237849 Hartree
54 BD(1)C4(H13) 4s(30.72%)p2.25(69.21%)d0.00(0.07%) 1.274973599 - -0.163979533 Hartree
55 BD(1)H13(C4) 13s(100.00%) 0.727978349 - 0.097657342 Hartree
56 BD(1)C5(C6) 5s(34.12%)p1.93(65.81%)d0.00(0.07%) 0.999001636 - -0.054126729 Hartree
57 BD(1)C6(C5) 6s(35.06%)p1.85(64.87%)d0.00(0.07%) 0.998948634 - -0.055354180 Hartree
58 BD(1)C5(H12) 5s(30.36%)p2.29(69.57%)d0.00(0.07%) 1.270849507 - -0.155811554 Hartree
59 BD(1)H12(C5) 12s(100.00%) 0.722496511 - 0.107023592 Hartree
60 BD(1)C6(C7) 6s(35.21%)p1.84(64.73%)d0.00(0.07%) 0.997815254 - -0.053376777 Hartree
61 BD(1)C7(C6) 7s(34.17%)p1.92(65.76%)d0.00(0.07%) 0.999479125 - -0.052302885 Hartree
62 BD(1)C6(H11) 6s(29.66%)p2.37(70.27%)d0.00(0.08%) 1.268440452 - -0.162394727 Hartree
63 BD(1)H11(C6) 11s(100.00%) 0.725288550 - 0.099885518 Hartree
64 BD(1)C7(C8) 7s(35.23%)p1.84(64.70%)d0.00(0.07%) 0.991110639 - -0.036194577 Hartree
65 BD(1)C8(C7) 8s(36.38%)p1.75(63.55%)d0.00(0.07%) 1.003749124 - -0.043325016 Hartree
66 BD(2)C7(C8) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.976953825 - -0.142505004 Hartree
67 BD(2)C8(C7) 8s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.848653940 - -0.148008011 Hartree
68 BD(1)C7(H10) 7s(30.54%)p2.27(69.39%)d0.00(0.07%) 1.271947278 - -0.157037420 Hartree
69 BD(1)H10(C7) 10s(100.00%) 0.721398301 - 0.106923831 Hartree
70 BD(1)C8(H9) 8s(30.07%)p2.32(69.85%)d0.00(0.07%) 1.266080288 - -0.167255565 Hartree
71 BD(1)H9(C8) 9s(100.00%) 0.726943517 - 0.092254514 Hartree
72 BD(1)C15(C16) 15s(34.99%)p1.86(64.95%)d0.00(0.05%) 1.027932784 - -0.050457390 Hartree
73 BD(1)C16(C15) 16s(34.74%)p1.88(65.19%)d0.00(0.07%) 0.971490591 - -0.017438489 Hartree
74 BD(1)C15(C20) 15s(35.40%)p1.82(64.55%)d0.00(0.05%) 1.028872057 - -0.048698256 Hartree
75 BD(1)C20(C15) 20s(34.83%)p1.87(65.10%)d0.00(0.07%) 0.966048027 - -0.015293320 Hartree
76 BD(2)C15(C20) 15s(0.03%)p99.99(99.95%)d0.79(0.02%) 1.047051819 - -0.138245067 Hartree
77 BD(2)C20(C15) 20s(0.01%)p1.00(99.95%)d0.00(0.05%) 0.971938914 - -0.122651328 Hartree
78 BD(1)C16(C17) 16s(35.77%)p1.79(64.17%)d0.00(0.06%) 1.008274277 - -0.022182464 Hartree
79 BD(1)C17(C16) 17s(35.15%)p1.84(64.79%)d0.00(0.07%) 0.983429843 - -0.011413230 Hartree
80 BD(2)C16(C17) 16s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.965595777 - -0.124977166 Hartree
81 BD(2)C17(C16) 17s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.981371753 - -0.118439844 Hartree
82 BD(1)C16(H25) 16s(29.41%)p2.40(70.51%)d0.00(0.07%) 1.252318899 - -0.139007023 Hartree
83 BD(1)H25(C16) 25s(100.00%) 0.742314333 - 0.100872394 Hartree
84 BD(1)C17(C18) 17s(35.15%)p1.84(64.79%)d0.00(0.06%) 1.000053683 - -0.019263292 Hartree
85 BD(1)C18(C17) 18s(35.19%)p1.84(64.74%)d0.00(0.07%) 0.996231456 - -0.017378089 Hartree
86 BD(1)C17(H24) 17s(29.64%)p2.37(70.29%)d0.00(0.07%) 1.254016748 - -0.130627605 Hartree
87 BD(1)H24(C17) 24s(100.00%) 0.739910412 - 0.112721596 Hartree
88 BD(1)C18(C19) 18s(35.17%)p1.84(64.76%)d0.00(0.07%) 0.996395906 - -0.017572645 Hartree
89 BD(1)C19(C18) 19s(35.17%)p1.84(64.76%)d0.00(0.07%) 0.999820142 - -0.019227129 Hartree
90 BD(2)C18(C19) 18s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.950394324 - -0.118271944 Hartree
91 BD(2)C19(C18) 19s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.977347864 - -0.118724569 Hartree
92 BD(1)C18(H23) 18s(29.57%)p2.38(70.36%)d0.00(0.07%) 1.252554807 - -0.130417421 Hartree
93 BD(1)H23(C18) 23s(100.00%) 0.741815508 - 0.111978359 Hartree
94 BD(1)C19(C20) 19s(35.15%)p1.84(64.78%)d0.00(0.07%) 0.984845741 - -0.012026183 Hartree
95 BD(1)C20(C19) 20s(35.58%)p1.81(64.36%)d0.00(0.06%) 1.006153406 - -0.021559890 Hartree
96 BD(1)C19(H22) 19s(29.61%)p2.37(70.32%)d0.00(0.07%) 1.253669962 - -0.130687922 Hartree
97 BD(1)H22(C19) 22s(100.00%) 0.739700550 - 0.112569812 Hartree
98 BD(1)C20(H21) 20s(29.50%)p2.39(70.43%)d0.00(0.07%) 1.254187013 - -0.138675783 Hartree
99 BD(1)H21(C20) 21s(100.00%) 0.739658697 - 0.104024699 Hartree
100 RY(1)C1 s(0.47%)p99.99(94.80%)d10.09(4.74%) 0.807547272 - -0.144813927 Hartree
101 RY(2)C1 s(1.38%)p64.68(89.29%)d6.75(9.32%) 0.007585614 - 0.940153018 Hartree
102 RY(3)C1 s(2.52%)p31.97(80.53%)d6.73(16.96%) 0.004070498 - 0.773930671 Hartree
103 RY(4)C1 s(19.84%)p0.17(3.28%)d3.88(76.89%) 0.003196810 - 0.834907556 Hartree
104 RY(5)C1 s(37.97%)p0.40(15.09%)d1.24(46.95%) 0.001143232 - 1.746516619 Hartree
105 RY(6)C1 s(1.91%)p2.74(5.22%)d48.66(92.87%) 0.000397215 - 1.570981880 Hartree
106 RY(7)C1 s(22.02%)p0.01(0.23%)d3.53(77.75%) 0.000282899 - 1.949998157 Hartree
107 RY(8)C1 s(14.25%)p0.42(5.99%)d5.60(79.76%) 0.000132013 - 2.026216016 Hartree
108 RY(9)C1 s(3.60%)p1.62(5.85%)d25.13(90.55%) 0.000111213 - 1.988537225 Hartree
109 RY(10)C1 s(95.98%)p0.00(0.11%)d0.04(3.90%) 0.000039522 - 2.028335592 Hartree
110 RY(1)C2 s(2.89%)p31.80(91.95%)d1.78(5.16%) 0.000008915 - 4.150101257 Hartree
111 RY(2)C2 s(2.96%)p27.76(82.06%)d5.07(14.99%) 0.006039027 - 1.059250877 Hartree
112 RY(3)C2 s(2.08%)p42.46(88.13%)d4.72(9.80%) 0.002408461 - 0.846968098 Hartree
113 RY(4)C2 s(79.49%)p0.13(10.48%)d0.13(10.04%) 0.001515860 - 0.927975808 Hartree
114 RY(5)C2 s(8.77%)p1.14(9.98%)d9.26(81.24%) 0.000924527 - 1.176486224 Hartree
115 RY(6)C2 s(10.41%)p0.81(8.38%)d7.80(81.22%) 0.000562824 - 1.741681632 Hartree
116 RY(7)C2 s(7.05%)p0.71(4.99%)d12.48(87.96%) 0.000142339 - 2.181850561 Hartree
117 RY(8)C2 s(22.17%)p0.05(1.19%)d3.46(76.64%) 0.000045069 - 2.276243404 Hartree
118 RY(9)C2 s(28.08%)p0.07(2.01%)d2.49(69.91%) 0.000021271 - 2.335777857 Hartree
119 RY(10)C2 s(36.13%)p0.03(1.13%)d1.74(62.74%) 0.000019247 - 2.641740079 Hartree
120 RY(1)C3 s(1.28%)p73.57(93.83%)d3.84(4.90%) 0.000014596 - 2.617949250 Hartree
121 RY(2)C3 s(0.67%)p99.99(93.41%)d8.77(5.92%) 0.005973596 - 1.185601978 Hartree
122 RY(3)C3 s(0.18%)p5.18(0.95%)d99.99(98.87%) 0.004418774 - 1.242376087 Hartree
123 RY(4)C3 s(16.48%)p2.90(47.84%)d2.16(35.68%) 0.000625493 - 1.839078625 Hartree
124 RY(5)C3 s(60.21%)p0.22(13.18%)d0.44(26.61%) 0.000392556 - 1.255732620 Hartree
125 RY(6)C3 s(17.32%)p1.22(21.19%)d3.55(61.50%) 0.000295719 - 1.244657851 Hartree
126 RY(7)C3 s(39.03%)p0.50(19.35%)d1.07(41.62%) 0.000192574 - 1.713400856 Hartree
127 RY(8)C3 s(25.05%)p0.27(6.68%)d2.73(68.27%) 0.000133316 - 2.391352737 Hartree
128 RY(9)C3 s(37.91%)p0.09(3.27%)d1.55(58.82%) 0.000078161 - 2.680800785 Hartree
129 RY(10)C3 s(1.93%)p0.21(0.40%)d50.63(97.67%) 0.000022572 - 3.041406189 Hartree
130 RY(1)C4 s(0.04%)p99.99(92.35%)d99.99(7.61%) 0.000003579 - 2.264458495 Hartree
131 RY(2)C4 s(0.35%)p99.99(97.90%)d5.02(1.75%) 0.004254995 - 1.241193244 Hartree
132 RY(3)C4 s(0.00%)p1.00(47.17%)d1.12(52.82%) 0.002498083 - 0.765576316 Hartree
133 RY(4)C4 s(0.48%)p92.87(44.18%)d99.99(55.34%) 0.000709493 - 1.274046810 Hartree
134 RY(5)C4 s(79.57%)p0.02(1.47%)d0.24(18.96%) 0.000355636 - 1.286132719 Hartree
135 RY(6)C4 s(20.32%)p0.06(1.27%)d3.86(78.41%) 0.000179744 - 1.252895604 Hartree
136 RY(7)C4 s(79.61%)p0.02(1.76%)d0.23(18.62%) 0.000094719 - 2.186414130 Hartree
137 RY(8)C4 s(17.88%)p0.32(5.70%)d4.27(76.42%) 0.000037027 - 3.740695983 Hartree
138 RY(9)C4 s(0.16%)p49.57(8.13%)d99.99(91.71%) 0.000020217 - 2.478868250 Hartree
139 RY(10)C4 s(1.66%)p0.15(0.25%)d59.02(98.09%) 0.000007470 - 1.720396143 Hartree
140 RY(1)C5 s(0.05%)p99.99(92.94%)d99.99(7.00%) 0.000001065 - 2.271290485 Hartree
141 RY(2)C5 s(0.17%)p99.99(98.90%)d5.34(0.93%) 0.005008343 - 1.228486169 Hartree
142 RY(3)C5 s(0.00%)p1.00(16.04%)d5.23(83.95%) 0.002507964 - 0.692922963 Hartree
143 RY(4)C5 s(0.00%)p1.00(74.33%)d0.35(25.67%) 0.000355636 - 1.678790692 Hartree
144 RY(5)C5 s(72.50%)p0.00(0.09%)d0.38(27.41%) 0.000286203 - 0.895825487 Hartree
145 RY(6)C5 s(26.35%)p0.04(1.10%)d2.75(72.55%) 0.000176966 - 1.364432757 Hartree
146 RY(7)C5 s(95.99%)p0.00(0.20%)d0.04(3.81%) 0.000111819 - 1.942389922 Hartree
147 RY(8)C5 s(2.85%)p2.36(6.73%)d31.78(90.43%) 0.000044459 - 4.134904010 Hartree
148 RY(9)C5 s(1.90%)p0.65(1.23%)d51.07(96.88%) 0.000005688 - 2.157811546 Hartree
149 RY(10)C5 s(0.25%)p34.97(8.65%)d99.99(91.10%) 0.000000674 - 2.218437641 Hartree
150 RY(1)C6 s(0.35%)p99.99(91.73%)d22.72(7.92%) 0.000001580 - 1.744698792 Hartree
151 RY(2)C6 s(0.01%)p99.99(98.75%)d85.00(1.23%) 0.004755244 - 1.243423999 Hartree
152 RY(3)C6 s(0.01%)p1.23(0.02%)d99.99(99.97%) 0.002096199 - 0.700129076 Hartree
153 RY(4)C6 s(0.00%)p1.00(85.37%)d0.17(14.62%) 0.000569236 - 1.888457683 Hartree
154 RY(5)C6 s(2.31%)p0.60(1.38%)d41.65(96.31%) 0.000179839 - 0.716752752 Hartree
155 RY(6)C6 s(93.58%)p0.00(0.10%)d0.07(6.31%) 0.000138795 - 2.252980786 Hartree
156 RY(7)C6 s(96.03%)p0.00(0.36%)d0.04(3.61%) 0.000105287 - 1.204552535 Hartree
157 RY(8)C6 s(2.50%)p2.98(7.44%)d36.06(90.07%) 0.000030965 - 3.894642319 Hartree
158 RY(9)C6 s(5.06%)p0.19(0.96%)d18.56(93.97%) 0.000003651 - 2.127841708 Hartree
159 RY(10)C6 s(0.21%)p65.61(14.08%)d99.99(85.71%) 0.000000208 - 2.283206904 Hartree
160 RY(1)C7 s(0.03%)p99.99(92.79%)d99.99(7.19%) 0.000000150 - 1.631207208 Hartree
161 RY(2)C7 s(0.25%)p99.99(98.86%)d3.63(0.89%) 0.004852919 - 1.228293701 Hartree
162 RY(3)C7 s(0.00%)p1.00(16.54%)d5.05(83.46%) 0.002536762 - 0.685352551 Hartree
163 RY(4)C7 s(0.01%)p1.00(73.94%)d0.35(26.05%) 0.000336127 - 1.667364677 Hartree
164 RY(5)C7 s(61.81%)p0.00(0.14%)d0.62(38.05%) 0.000299436 - 0.900748965 Hartree
165 RY(6)C7 s(36.95%)p0.03(1.14%)d1.68(61.91%) 0.000159089 - 1.539282708 Hartree
166 RY(7)C7 s(97.57%)p0.00(0.10%)d0.02(2.33%) 0.000099499 - 1.830458303 Hartree
167 RY(8)C7 s(1.55%)p4.27(6.61%)d59.26(91.84%) 0.000046032 - 4.101874177 Hartree
168 RY(9)C7 s(0.14%)p66.91(9.20%)d99.99(90.67%) 0.000003478 - 2.118020854 Hartree
169 RY(10)C7 s(1.76%)p0.50(0.88%)d55.22(97.35%) 0.000000530 - 1.710753034 Hartree
170 RY(1)C8 s(0.40%)p99.99(92.77%)d16.92(6.83%) 0.000000779 - 2.269362305 Hartree
171 RY(2)C8 s(1.44%)p66.17(95.23%)d2.31(3.33%) 0.004838739 - 1.217148688 Hartree
172 RY(3)C8 s(0.01%)p99.99(27.95%)d99.99(72.04%) 0.002307260 - 0.814969975 Hartree
173 RY(4)C8 s(0.04%)p99.99(60.89%)d99.99(39.07%) 0.000763542 - 1.521810356 Hartree
174 RY(5)C8 s(81.09%)p0.04(3.43%)d0.19(15.49%) 0.000278415 - 1.040235498 Hartree
175 RY(6)C8 s(24.90%)p0.06(1.57%)d2.95(73.54%) 0.000194287 - 1.171400129 Hartree
176 RY(7)C8 s(69.08%)p0.04(2.65%)d0.41(28.27%) 0.000079283 - 2.391956856 Hartree
177 RY(8)C8 s(20.54%)p0.22(4.58%)d3.65(74.88%) 0.000027022 - 3.419044225 Hartree
178 RY(9)C8 s(0.41%)p22.91(9.42%)d99.99(90.17%) 0.000006238 - 2.610739401 Hartree
179 RY(10)C8 s(2.18%)p0.78(1.70%)d44.03(96.12%) 0.000002977 - 1.747273594 Hartree
180 RY(1)H9 s(100.00%) 0.000001304 - 2.192782378 Hartree
181 RY(1)H10 s(100.00%) 0.000835803 - 0.572968074 Hartree
182 RY(1)H11 s(100.00%) 0.000635979 - 0.555523360 Hartree
183 RY(1)H12 s(100.00%) 0.000645800 - 0.552667026 Hartree
184 RY(1)H13 s(100.00%) 0.000648109 - 0.556339513 Hartree
185 RY(1)H14 s(100.00%) 0.001813996 - 0.651474995 Hartree
186 RY(1)C15 s(3.31%)p26.93(89.07%)d2.31(7.63%) 0.001285881 - 0.604849361 Hartree
187 RY(2)C15 s(0.93%)p99.99(94.62%)d4.78(4.45%) 0.004835820 - 1.248273465 Hartree
188 RY(3)C15 s(4.81%)p19.00(91.43%)d0.78(3.75%) 0.003799642 - 1.048914493 Hartree
189 RY(4)C15 s(2.82%)p0.19(0.54%)d34.26(96.64%) 0.002529540 - 0.790507654 Hartree
190 RY(5)C15 s(85.55%)p0.07(6.21%)d0.10(8.24%) 0.000822997 - 1.888077057 Hartree
191 RY(6)C15 s(0.27%)p22.47(6.02%)d99.99(93.71%) 0.000761958 - 1.285712918 Hartree
192 RY(7)C15 s(1.23%)p2.32(2.84%)d78.21(95.93%) 0.000221567 - 2.125958691 Hartree
193 RY(8)C15 s(93.47%)p0.01(0.55%)d0.06(5.98%) 0.000203518 - 2.054801166 Hartree
194 RY(9)C15 s(3.96%)p2.15(8.53%)d22.08(87.51%) 0.000052640 - 4.183762550 Hartree
195 RY(10)C15 s(3.72%)p0.08(0.29%)d25.81(95.99%) 0.000030292 - 2.257360630 Hartree
196 RY(1)C16 s(0.46%)p99.99(93.50%)d13.27(6.04%) 0.000020295 - 2.209655626 Hartree
197 RY(2)C16 s(1.17%)p82.14(95.99%)d2.43(2.84%) 0.004759438 - 1.226879504 Hartree
198 RY(3)C16 s(0.01%)p99.99(52.09%)d99.99(47.90%) 0.002494323 - 0.795796887 Hartree
199 RY(4)C16 s(0.04%)p99.99(41.68%)d99.99(58.28%) 0.000797863 - 1.233304164 Hartree
200 RY(5)C16 s(92.58%)p0.02(2.19%)d0.06(5.23%) 0.000468999 - 1.353288643 Hartree
201 RY(6)C16 s(8.91%)p0.19(1.72%)d10.04(89.38%) 0.000191212 - 1.098406541 Hartree
202 RY(7)C16 s(64.76%)p0.04(2.44%)d0.51(32.80%) 0.000091215 - 2.372586169 Hartree
203 RY(8)C16 s(31.26%)p0.12(3.76%)d2.08(64.99%) 0.000038399 - 3.377562602 Hartree
204 RY(9)C16 s(0.54%)p11.03(5.98%)d99.99(93.48%) 0.000024389 - 2.776152413 Hartree
205 RY(10)C16 s(0.37%)p2.25(0.82%)d99.99(98.81%) 0.000011407 - 1.894644932 Hartree
206 RY(1)C17 s(0.12%)p99.99(92.90%)d57.83(6.98%) 0.000004671 - 2.270535209 Hartree
207 RY(2)C17 s(0.27%)p99.99(98.73%)d3.68(1.00%) 0.004879357 - 1.249602761 Hartree
208 RY(3)C17 s(0.01%)p99.99(11.75%)d99.99(88.24%) 0.002532541 - 0.709366588 Hartree
209 RY(4)C17 s(0.01%)p99.99(78.30%)d99.99(21.68%) 0.000583814 - 1.773961026 Hartree
210 RY(5)C17 s(82.36%)p0.00(0.06%)d0.21(17.57%) 0.000364728 - 0.852770850 Hartree
211 RY(6)C17 s(16.62%)p0.08(1.29%)d4.94(82.09%) 0.000172276 - 1.261527209 Hartree
212 RY(7)C17 s(95.81%)p0.00(0.07%)d0.04(4.12%) 0.000107620 - 2.115351744 Hartree
213 RY(8)C17 s(0.24%)p26.50(6.30%)d99.99(93.46%) 0.000041411 - 4.145087438 Hartree
214 RY(9)C17 s(0.49%)p19.16(9.32%)d99.99(90.19%) 0.000003387 - 2.039648643 Hartree
215 RY(10)C17 s(4.13%)p0.35(1.46%)d22.85(94.41%) 0.000001864 - 1.825145404 Hartree
216 RY(1)C18 s(0.23%)p99.99(92.12%)d32.78(7.64%) 0.000000687 - 2.321910228 Hartree
217 RY(2)C18 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.004575844 - 1.260844296 Hartree
218 RY(3)C18 s(0.01%)p45.75(0.49%)d99.99(99.49%) 0.002208333 - 0.708137695 Hartree
219 RY(4)C18 s(0.00%)p1.00(88.95%)d0.12(11.05%) 0.000612813 - 1.919419911 Hartree
220 RY(5)C18 s(0.33%)p3.60(1.17%)d99.99(98.50%) 0.000359411 - 0.706732486 Hartree
221 RY(6)C18 s(97.30%)p0.00(0.10%)d0.03(2.60%) 0.000123891 - 2.327048615 Hartree
222 RY(7)C18 s(98.20%)p0.00(0.06%)d0.02(1.74%) 0.000107414 - 1.026203043 Hartree
223 RY(8)C18 s(0.68%)p11.36(7.67%)d99.99(91.66%) 0.000037866 - 4.163314334 Hartree
224 RY(9)C18 s(0.06%)p99.99(10.30%)d99.99(89.64%) 0.000003441 - 2.131823810 Hartree
225 RY(10)C18 s(3.26%)p0.13(0.43%)d29.54(96.31%) 0.000000182 - 1.703765801 Hartree
226 RY(1)C19 s(0.13%)p99.99(92.74%)d54.23(7.13%) 0.000000576 - 2.305955603 Hartree
227 RY(2)C19 s(0.13%)p99.99(98.87%)d7.63(1.00%) 0.004777706 - 1.253469332 Hartree
228 RY(3)C19 s(0.02%)p99.99(3.56%)d99.99(96.42%) 0.002469161 - 0.708822712 Hartree
229 RY(4)C19 s(0.03%)p99.99(85.84%)d99.99(14.13%) 0.000574315 - 1.884806112 Hartree
230 RY(5)C19 s(72.72%)p0.00(0.12%)d0.37(27.16%) 0.000375249 - 0.747057657 Hartree
231 RY(6)C19 s(26.09%)p0.04(1.14%)d2.79(72.77%) 0.000154486 - 1.371762324 Hartree
232 RY(7)C19 s(96.80%)p0.00(0.06%)d0.03(3.14%) 0.000106752 - 1.977630617 Hartree
233 RY(8)C19 s(0.69%)p9.85(6.78%)d99.99(92.53%) 0.000042158 - 4.176718360 Hartree
234 RY(9)C19 s(2.27%)p1.98(4.50%)d41.11(93.23%) 0.000002787 - 2.138763800 Hartree
235 RY(10)C19 s(1.18%)p5.58(6.57%)d78.35(92.25%) 0.000000375 - 2.082208547 Hartree
236 RY(1)C20 s(0.11%)p99.99(93.45%)d58.25(6.44%) 0.000001206 - 1.950885619 Hartree
237 RY(2)C20 s(0.48%)p99.99(96.78%)d5.76(2.74%) 0.004894684 - 1.235029887 Hartree
238 RY(3)C20 s(0.01%)p99.99(49.43%)d99.99(50.55%) 0.002222287 - 0.778752108 Hartree
239 RY(4)C20 s(0.13%)p99.99(44.74%)d99.99(55.13%) 0.000836343 - 1.262193376 Hartree
240 RY(5)C20 s(96.44%)p0.01(0.95%)d0.03(2.61%) 0.000419927 - 1.314155272 Hartree
241 RY(6)C20 s(4.89%)p0.52(2.52%)d18.92(92.58%) 0.000165737 - 1.040915728 Hartree
242 RY(7)C20 s(84.09%)p0.01(0.98%)d0.18(14.92%) 0.000090654 - 2.331740741 Hartree
243 RY(8)C20 s(10.60%)p0.40(4.20%)d8.04(85.20%) 0.000038990 - 3.849647256 Hartree
244 RY(9)C20 s(2.84%)p1.62(4.60%)d32.64(92.56%) 0.000014081 - 2.236287820 Hartree
245 RY(10)C20 s(0.49%)p5.14(2.51%)d99.99(97.01%) 0.000006315 - 2.073700196 Hartree
246 RY(1)H21 s(100.00%) 0.000002076 - 2.228364293 Hartree
247 RY(1)H22 s(100.00%) 0.000826232 - 0.583471249 Hartree
248 RY(1)H23 s(100.00%) 0.000712352 - 0.569570084 Hartree
249 RY(1)H24 s(100.00%) 0.000697893 - 0.569472842 Hartree
250 RY(1)H25 s(100.00%) 0.000711716 - 0.569304933 Hartree
251 RY(1)Br26 s(0.34%)p99.99(36.61%)d99.99(63.05%) 0.001232873 - 0.637099174 Hartree
252 RY(2)Br26 s(3.34%)p12.52(41.81%)d16.43(54.85%) 0.001206637 - 0.547947918 Hartree
253 RY(3)Br26 s(16.92%)p3.75(63.53%)d1.16(19.55%) 0.001099577 - 0.538396127 Hartree
254 RY(4)Br26 s(29.64%)p0.69(20.49%)d1.68(49.86%) 0.000607171 - 0.636059099 Hartree
255 RY(5)Br26 s(5.97%)p6.05(36.14%)d9.70(57.89%) 0.000241804 - 0.723774029 Hartree
256 RY(6)Br26 s(11.68%)p0.34(4.01%)d7.22(84.31%) 0.000114216 - 1.070228987 Hartree
257 RY(7)Br26 s(22.45%)p0.29(6.41%)d3.17(71.14%) 0.000092189 - 0.633061297 Hartree
258 RY(8)Br26 s(34.99%)p0.64(22.54%)d1.21(42.47%) 0.000036065 - 4.596767474 Hartree
259 RY(9)Br26 s(36.51%)p1.00(36.47%)d0.74(27.02%) 0.000028341 - 2.027137872 Hartree
260 RY(10)Br26 s(41.75%)p0.72(30.26%)d0.67(27.98%) 0.000016095 - 1.931150051 Hartree
261 RY(11)Br26 s(99.89%)p0.00(0.05%)d0.00(0.06%) 0.000010071 - 1.979293998 Hartree
262 RY(12)Br26 s(96.41%)p0.02(2.28%)d0.01(1.31%) 0.000000176 - 31.240061266 Hartree
263 RY(1)H27 s(100.00%) 0.000001138 - 43.845653107 Hartree
264 0.001560375 - 0.616760665 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 469 1.999993501 - -10.295360906 Hartree
2 CR(1)C2 470 1.999995741 - -10.307781002 Hartree
3 CR(1)C3 471 1.999996521 - -10.262991997 Hartree
4 CR(1)C4 472 1.999996128 - -10.250567190 Hartree
5 CR(1)C5 473 1.999996207 - -10.234791086 Hartree
6 CR(1)C6 474 1.999996299 - -10.256659718 Hartree
7 CR(1)C7 475 1.999996182 - -10.234282723 Hartree
8 CR(1)C8 476 1.999996338 - -10.255348944 Hartree
9 CR(1)C15 477 1.999995591 - -10.239859928 Hartree
10 CR(1)C16 478 1.999996264 - -10.217665500 Hartree
11 CR(1)C17 479 1.999996298 - -10.209863654 Hartree
12 CR(1)C18 480 1.999996329 - -10.212398026 Hartree
13 CR(1)C19 481 1.999996301 - -10.210170421 Hartree
14 CR(1)C20 482 1.999996330 - -10.216889113 Hartree
15 CR(1)Br26 483 2.000000000 - -475.168339011 Hartree
16 CR(2)Br26 484 1.999999880 - -50.562211815 Hartree
17 CR(3)Br26 485 1.999842936 - -27.667207535 Hartree
18 CR(4)Br26 486 1.999999954 - -22.860922330 Hartree
19 CR(5)Br26 487 1.999989977 - -40.088192289 Hartree
20 CR(6)Br26 488 1.999999772 - -22.869450200 Hartree
21 CR(7)Br26 489 1.999970681 - -40.091858725 Hartree
22 CR(8)Br26 490 1.999999902 - -22.863786028 Hartree
23 CR(9)Br26 491 1.999989582 - -40.089449913 Hartree
24 CR(10)Br26 492 1.999995016 - -2.664357920 Hartree
25 CR(11)Br26 493 1.999997024 - -2.659257946 Hartree
26 CR(12)Br26 494 1.999991478 - -2.667020997 Hartree
27 CR(13)Br26 495 1.999993625 - -2.664401635 Hartree
28 CR(14)Br26 496 1.999997197 - -2.662671135 Hartree
29 LP(1)Br26 497 1.994439691 - -0.701665998 Hartree
30 LP(2)Br26 498 1.975736476 - -0.303525614 Hartree
31 LP(3)Br26 499 1.964450465 - -0.303670850 Hartree
32 BD(1)C1-C2 500, 501 1.980784191 - -0.638047619 Hartree
33 BD(1)C1-C15 502, 503 1.940579814 - -0.588933089 Hartree
34 BD(1)C1-Br26 504, 505 1.980837171 - -0.537735057 Hartree
35 BD(1)C1-H27 506, 507 1.963385304 - -0.534786012 Hartree
36 BD(1)C2-C3 508, 509 1.982669725 - -0.674102344 Hartree
37 BD(2)C2-C3 510, 511 1.542323747 - -0.303579919 Hartree
38 BD(1)C2-H14 512, 513 1.964842205 - -0.544905274 Hartree
39 BD(1)C3-C4 514, 515 1.976856426 - -0.626898413 Hartree
40 BD(1)C3-C8 516, 517 1.974940882 - -0.622529021 Hartree
41 BD(1)C4-C5 518, 519 1.982706369 - -0.639185507 Hartree
42 BD(2)C4-C5 520, 521 1.650564464 - -0.290230196 Hartree
43 BD(1)C4-H13 522, 523 1.981507949 - -0.527837757 Hartree
44 BD(1)C5-C6 524, 525 1.983773487 - -0.629939296 Hartree
45 BD(1)C5-H12 526, 527 1.981740462 - -0.515191989 Hartree
46 BD(1)C6-C7 528, 529 1.983359765 - -0.631184670 Hartree
47 BD(1)C6-H11 530, 531 1.983531764 - -0.524250663 Hartree
48 BD(1)C7-C8 532, 533 1.983185356 - -0.641223848 Hartree
49 BD(2)C7-C8 534, 535 1.635598387 - -0.290515684 Hartree
50 BD(1)C7-H10 536, 537 1.981586200 - -0.516086175 Hartree
51 BD(1)C8-H9 538, 539 1.982411778 - -0.528639313 Hartree
52 BD(1)C15-C16 540, 541 1.976718500 - -0.612227433 Hartree
53 BD(1)C15-C20 542, 543 1.973256177 - -0.611325169 Hartree
54 BD(2)C15-C20 544, 545 1.641077122 - -0.270484698 Hartree
55 BD(1)C16-C17 546, 547 1.978594237 - -0.603521592 Hartree
56 BD(2)C16-C17 548, 549 1.653436260 - -0.263480115 Hartree
57 BD(1)C16-H25 550, 551 1.981698514 - -0.504599074 Hartree
58 BD(1)C17-C18 552, 553 1.982194852 - -0.600024908 Hartree
59 BD(1)C17-H24 554, 555 1.982534161 - -0.495368363 Hartree
60 BD(1)C18-C19 556, 557 1.982204309 - -0.600285083 Hartree
61 BD(2)C18-C19 558, 559 1.619537375 - -0.258561247 Hartree
62 BD(1)C18-H23 560, 561 1.983015805 - -0.496287788 Hartree
63 BD(1)C19-C20 562, 563 1.978005455 - -0.602547845 Hartree
64 BD(1)C19-H22 564, 565 1.982029141 - -0.495502020 Hartree
65 BD(1)C20-H21 566, 567 1.982026462 - -0.501798195 Hartree
66 LV(1)C6 566, 567 0.807547272 - -0.144813927 Hartree
67 BD*(1)C1-C2 0.027123042 - 0.364582454 Hartree
68 BD*(1)C1-C15 0.033204111 - 0.344383425 Hartree
69 BD*(1)C1-Br26 0.055597822 - 0.020479843 Hartree
70 BD*(1)C1-H27 0.015370268 - 0.436539321 Hartree
71 BD*(1)C2-C3 0.020672250 - 0.520117183 Hartree
72 BD*(2)C2-C3 0.134820889 - -0.028765570 Hartree
73 BD*(1)C2-H14 0.011518279 - 0.422120440 Hartree
74 BD*(1)C3-C4 0.026359471 - 0.477804631 Hartree
75 BD*(1)C3-C8 0.021665085 - 0.469145730 Hartree
76 BD*(1)C4-C5 0.012359673 - 0.563768257 Hartree
77 BD*(2)C4-C5 0.180128052 - 0.002267642 Hartree
78 BD*(1)C4-H13 0.021443998 - 0.461515566 Hartree
79 BD*(1)C5-C6 0.014176783 - 0.520458387 Hartree
80 BD*(1)C5-H12 0.011605556 - 0.466404027 Hartree
81 BD*(1)C6-C7 0.013934614 - 0.525505008 Hartree
82 BD*(1)C6-H11 0.010197238 - 0.461741453 Hartree
83 BD*(1)C7-C8 0.011674407 - 0.561704255 Hartree
84 BD*(2)C7-C8 0.190009378 - 0.000002669 Hartree
85 BD*(1)C7-H10 0.011759379 - 0.465972586 Hartree
86 BD*(1)C8-H9 0.010612027 - 0.453638262 Hartree
87 BD*(1)C15-C16 0.022704875 - 0.544331554 Hartree
88 BD*(1)C15-C20 0.021663907 - 0.547333594 Hartree
89 BD*(2)C15-C20 0.377913611 β 0.009588303 Hartree
90 BD*(1)C16-C17 0.013109883 β 0.569925899 Hartree
91 BD*(2)C16-C17 0.293531270 β 0.020063106 Hartree
92 BD*(1)C16-H25 0.012934717 β 0.466464444 Hartree
93 BD*(1)C17-C18 0.014090288 β 0.563383527 Hartree
94 BD*(1)C17-H24 0.011392998 β 0.477462354 Hartree
95 BD*(1)C18-C19 0.014011738 β 0.563485309 Hartree
96 BD*(2)C18-C19 0.308204814 β 0.021564733 Hartree
97 BD*(1)C18-H23 0.011354510 β 0.477848726 Hartree
98 BD*(1)C19-C20 0.012993692 β 0.568961772 Hartree
99 BD*(1)C19-H22 0.011341372 β 0.477383911 Hartree
100 BD*(1)C20-H21 0.011819248 β 0.467147111 Hartree
101 RY(1)C1 568 0.007585614 β 0.940153018 Hartree
102 RY(2)C1 569 0.004070498 β 0.773930671 Hartree
103 RY(3)C1 570 0.003196810 β 0.834907556 Hartree
104 RY(4)C1 571 0.001143232 β 1.746516619 Hartree
105 RY(5)C1 572 0.000397215 β 1.570981880 Hartree
106 RY(6)C1 573 0.000282899 β 1.949998157 Hartree
107 RY(7)C1 574 0.000132013 β 2.026216016 Hartree
108 RY(8)C1 575 0.000111213 β 1.988537225 Hartree
109 RY(9)C1 576 0.000039522 β 2.028335592 Hartree
110 RY(10)C1 577 0.000008915 β 4.150101257 Hartree
111 RY(1)C2 578 0.006039027 β 1.059250877 Hartree
112 RY(2)C2 579 0.002408461 β 0.846968098 Hartree
113 RY(3)C2 580 0.001515860 β 0.927975808 Hartree
114 RY(4)C2 581 0.000924527 β 1.176486224 Hartree
115 RY(5)C2 582 0.000562824 β 1.741681632 Hartree
116 RY(6)C2 583 0.000142339 β 2.181850561 Hartree
117 RY(7)C2 584 0.000045069 β 2.276243404 Hartree
118 RY(8)C2 585 0.000021271 β 2.335777857 Hartree
119 RY(9)C2 586 0.000019247 β 2.641740079 Hartree
120 RY(10)C2 587 0.000014596 β 2.617949250 Hartree
121 RY(1)C3 588 0.005973596 β 1.185601978 Hartree
122 RY(2)C3 589 0.004418774 β 1.242376087 Hartree
123 RY(3)C3 590 0.000625493 β 1.839078625 Hartree
124 RY(4)C3 591 0.000392556 β 1.255732620 Hartree
125 RY(5)C3 592 0.000295719 β 1.244657851 Hartree
126 RY(6)C3 593 0.000192574 β 1.713400856 Hartree
127 RY(7)C3 594 0.000133316 β 2.391352737 Hartree
128 RY(8)C3 595 0.000078161 β 2.680800785 Hartree
129 RY(9)C3 596 0.000022572 β 3.041406189 Hartree
130 RY(10)C3 597 0.000003579 β 2.264458495 Hartree
131 RY(1)C4 598 0.004254995 β 1.241193244 Hartree
132 RY(2)C4 599 0.002498083 β 0.765576316 Hartree
133 RY(3)C4 600 0.000709493 β 1.274046810 Hartree
134 RY(4)C4 601 0.000355636 β 1.286132719 Hartree
135 RY(5)C4 602 0.000179744 β 1.252895604 Hartree
136 RY(6)C4 603 0.000094719 β 2.186414130 Hartree
137 RY(7)C4 604 0.000037027 β 3.740695983 Hartree
138 RY(8)C4 605 0.000020217 β 2.478868250 Hartree
139 RY(9)C4 606 0.000007470 β 1.720396143 Hartree
140 RY(10)C4 607 0.000001065 β 2.271290485 Hartree
141 RY(1)C5 608 0.005008343 β 1.228486169 Hartree
142 RY(2)C5 609 0.002507964 β 0.692922963 Hartree
143 RY(3)C5 610 0.000355636 β 1.678790692 Hartree
144 RY(4)C5 611 0.000286203 β 0.895825487 Hartree
145 RY(5)C5 612 0.000176966 β 1.364432757 Hartree
146 RY(6)C5 613 0.000111819 β 1.942389922 Hartree
147 RY(7)C5 614 0.000044459 β 4.134904010 Hartree
148 RY(8)C5 615 0.000005688 β 2.157811546 Hartree
149 RY(9)C5 616 0.000000674 β 2.218437641 Hartree
150 RY(10)C5 617 0.000001580 β 1.744698792 Hartree
151 RY(1)C6 618 0.004755244 β 1.243423999 Hartree
152 RY(2)C6 619 0.002096199 β 0.700129076 Hartree
153 RY(3)C6 620 0.000569236 β 1.888457683 Hartree
154 RY(4)C6 621 0.000179839 β 0.716752752 Hartree
155 RY(5)C6 622 0.000138795 β 2.252980786 Hartree
156 RY(6)C6 623 0.000105287 β 1.204552535 Hartree
157 RY(7)C6 624 0.000030965 β 3.894642319 Hartree
158 RY(8)C6 625 0.000003651 β 2.127841708 Hartree
159 RY(9)C6 626 0.000000208 β 2.283206904 Hartree
160 RY(10)C6 627 0.000000150 β 1.631207208 Hartree
161 RY(1)C7 628 0.004852919 β 1.228293701 Hartree
162 RY(2)C7 629 0.002536762 β 0.685352551 Hartree
163 RY(3)C7 630 0.000336127 β 1.667364677 Hartree
164 RY(4)C7 631 0.000299436 β 0.900748965 Hartree
165 RY(5)C7 632 0.000159089 β 1.539282708 Hartree
166 RY(6)C7 633 0.000099499 β 1.830458303 Hartree
167 RY(7)C7 634 0.000046032 β 4.101874177 Hartree
168 RY(8)C7 635 0.000003478 β 2.118020854 Hartree
169 RY(9)C7 636 0.000000530 β 1.710753034 Hartree
170 RY(10)C7 637 0.000000779 β 2.269362305 Hartree
171 RY(1)C8 638 0.004838739 β 1.217148688 Hartree
172 RY(2)C8 639 0.002307260 β 0.814969975 Hartree
173 RY(3)C8 640 0.000763542 β 1.521810356 Hartree
174 RY(4)C8 641 0.000278415 β 1.040235498 Hartree
175 RY(5)C8 642 0.000194287 β 1.171400129 Hartree
176 RY(6)C8 643 0.000079283 β 2.391956856 Hartree
177 RY(7)C8 644 0.000027022 β 3.419044225 Hartree
178 RY(8)C8 645 0.000006238 β 2.610739401 Hartree
179 RY(9)C8 646 0.000002977 β 1.747273594 Hartree
180 RY(10)C8 647 0.000001304 β 2.192782378 Hartree
181 RY(1)H9 648 0.000835803 β 0.572968074 Hartree
182 RY(1)H10 649 0.000635979 β 0.555523360 Hartree
183 RY(1)H11 650 0.000645800 β 0.552667026 Hartree
184 RY(1)H12 651 0.000648109 β 0.556339513 Hartree
185 RY(1)H13 652 0.001813996 β 0.651474995 Hartree
186 RY(1)H14 653 0.001285881 β 0.604849361 Hartree
187 RY(1)C15 654 0.004835820 β 1.248273465 Hartree
188 RY(2)C15 655 0.003799642 β 1.048914493 Hartree
189 RY(3)C15 656 0.002529540 β 0.790507654 Hartree
190 RY(4)C15 657 0.000822997 β 1.888077057 Hartree
191 RY(5)C15 658 0.000761958 β 1.285712918 Hartree
192 RY(6)C15 659 0.000221567 β 2.125958691 Hartree
193 RY(7)C15 660 0.000203518 β 2.054801166 Hartree
194 RY(8)C15 661 0.000052640 β 4.183762550 Hartree
195 RY(9)C15 662 0.000030292 β 2.257360630 Hartree
196 RY(10)C15 663 0.000020295 β 2.209655626 Hartree
197 RY(1)C16 664 0.004759438 β 1.226879504 Hartree
198 RY(2)C16 665 0.002494323 β 0.795796887 Hartree
199 RY(3)C16 666 0.000797863 β 1.233304164 Hartree
200 RY(4)C16 667 0.000468999 β 1.353288643 Hartree
201 RY(5)C16 668 0.000191212 β 1.098406541 Hartree
202 RY(6)C16 669 0.000091215 β 2.372586169 Hartree
203 RY(7)C16 670 0.000038399 β 3.377562602 Hartree
204 RY(8)C16 671 0.000024389 β 2.776152413 Hartree
205 RY(9)C16 672 0.000011407 β 1.894644932 Hartree
206 RY(10)C16 673 0.000004671 β 2.270535209 Hartree
207 RY(1)C17 674 0.004879357 β 1.249602761 Hartree
208 RY(2)C17 675 0.002532541 β 0.709366588 Hartree
209 RY(3)C17 676 0.000583814 β 1.773961026 Hartree
210 RY(4)C17 677 0.000364728 β 0.852770850 Hartree
211 RY(5)C17 678 0.000172276 β 1.261527209 Hartree
212 RY(6)C17 679 0.000107620 β 2.115351744 Hartree
213 RY(7)C17 680 0.000041411 β 4.145087438 Hartree
214 RY(8)C17 681 0.000003387 β 2.039648643 Hartree
215 RY(9)C17 682 0.000001864 β 1.825145404 Hartree
216 RY(10)C17 683 0.000000687 β 2.321910228 Hartree
217 RY(1)C18 684 0.004575844 β 1.260844296 Hartree
218 RY(2)C18 685 0.002208333 β 0.708137695 Hartree
219 RY(3)C18 686 0.000612813 β 1.919419911 Hartree
220 RY(4)C18 687 0.000359411 β 0.706732486 Hartree
221 RY(5)C18 688 0.000123891 β 2.327048615 Hartree
222 RY(6)C18 689 0.000107414 β 1.026203043 Hartree
223 RY(7)C18 690 0.000037866 β 4.163314334 Hartree
224 RY(8)C18 691 0.000003441 β 2.131823810 Hartree
225 RY(9)C18 692 0.000000182 β 1.703765801 Hartree
226 RY(10)C18 693 0.000000576 β 2.305955603 Hartree
227 RY(1)C19 694 0.004777706 β 1.253469332 Hartree
228 RY(2)C19 695 0.002469161 β 0.708822712 Hartree
229 RY(3)C19 696 0.000574315 β 1.884806112 Hartree
230 RY(4)C19 697 0.000375249 β 0.747057657 Hartree
231 RY(5)C19 698 0.000154486 β 1.371762324 Hartree
232 RY(6)C19 699 0.000106752 β 1.977630617 Hartree
233 RY(7)C19 700 0.000042158 β 4.176718360 Hartree
234 RY(8)C19 701 0.000002787 β 2.138763800 Hartree
235 RY(9)C19 702 0.000000375 β 2.082208547 Hartree
236 RY(10)C19 703 0.000001206 β 1.950885619 Hartree
237 RY(1)C20 704 0.004894684 β 1.235029887 Hartree
238 RY(2)C20 705 0.002222287 β 0.778752108 Hartree
239 RY(3)C20 706 0.000836343 β 1.262193376 Hartree
240 RY(4)C20 707 0.000419927 β 1.314155272 Hartree
241 RY(5)C20 708 0.000165737 β 1.040915728 Hartree
242 RY(6)C20 709 0.000090654 β 2.331740741 Hartree
243 RY(7)C20 710 0.000038990 β 3.849647256 Hartree
244 RY(8)C20 711 0.000014081 β 2.236287820 Hartree
245 RY(9)C20 712 0.000006315 β 2.073700196 Hartree
246 RY(10)C20 713 0.000002076 β 2.228364293 Hartree
247 RY(1)H21 714 0.000826232 β 0.583471249 Hartree
248 RY(1)H22 715 0.000712352 β 0.569570084 Hartree
249 RY(1)H23 716 0.000697893 β 0.569472842 Hartree
250 RY(1)H24 717 0.000711716 β 0.569304933 Hartree
251 RY(1)H25 718 0.001232873 β 0.637099174 Hartree
252 RY(1)Br26 719 0.001206637 β 0.547947918 Hartree
253 RY(2)Br26 720 0.001099577 β 0.538396127 Hartree
254 RY(3)Br26 721 0.000607171 β 0.636059099 Hartree
255 RY(4)Br26 722 0.000241804 β 0.723774029 Hartree
256 RY(5)Br26 723 0.000114216 β 1.070228987 Hartree
257 RY(6)Br26 724 0.000092189 β 0.633061297 Hartree
258 RY(7)Br26 725 0.000036065 β 4.596767474 Hartree
259 RY(8)Br26 726 0.000028341 β 2.027137872 Hartree
260 RY(9)Br26 727 0.000016095 β 1.931150051 Hartree
261 RY(10)Br26 728 0.000010071 β 1.979293998 Hartree
262 RY(11)Br26 729 0.000000176 β 31.240061266 Hartree
263 RY(12)Br26 730 0.000001138 β 43.845653107 Hartree
264 RY(1)H27 731 0.001560375 β 0.616760665 Hartree

Quote

IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON