WebMO Job Summary

556301: C15H24Br(+1) cholesterol core bromonium from above, 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) Geom=Connectivity
Stoichiometry C15H24Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3157.5105273 Hartree
Dipole Moment 3.6421 Debye
Server batch (569364)
CPU time 1432.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.5323375 0.01775686765
b 0.3698564 0.01233708154
c 0.2642963 0.00881597562

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -483.09784 Ha
2 - 2 - -62.05866 Ha
3 - 2 - -56.57872 Ha
4 - 2 - -56.57498 Ha
5 - 2 - -56.57407 Ha
6 - 2 - -10.45367 Ha
7 - 2 - -10.43279 Ha
8 - 2 - -10.37234 Ha
9 - 2 - -10.35779 Ha
10 - 2 - -10.34539 Ha
11 - 2 - -10.33707 Ha
12 - 2 - -10.33614 Ha
13 - 2 - -10.32705 Ha
14 - 2 - -10.32371 Ha
15 - 2 - -10.32186 Ha
16 - 2 - -10.32033 Ha
17 - 2 - -10.29895 Ha
18 - 2 - -10.2956 Ha
19 - 2 - -10.2842 Ha
20 - 2 - -10.2825 Ha
21 - 2 - -8.76793 Ha
22 - 2 - -6.72189 Ha
23 - 2 - -6.70972 Ha
24 - 2 - -6.70656 Ha
25 - 2 - -2.83741 Ha
26 - 2 - -2.83476 Ha
27 - 2 - -2.83222 Ha
28 - 2 - -2.82253 Ha
29 - 2 - -2.82239 Ha
30 - 2 - -1.05892 Ha
31 - 2 - -0.98226 Ha
32 - 2 - -0.96823 Ha
33 - 2 - -0.92333 Ha
34 - 2 - -0.9089 Ha
35 - 2 - -0.89875 Ha
36 - 2 - -0.8573 Ha
37 - 2 - -0.85118 Ha
38 - 2 - -0.8317 Ha
39 - 2 - -0.78607 Ha
40 - 2 - -0.76977 Ha
41 - 2 - -0.75383 Ha
42 - 2 - -0.71956 Ha
43 - 2 - -0.70617 Ha
44 - 2 - -0.67643 Ha
45 - 2 - -0.66539 Ha
46 - 2 - -0.65118 Ha
47 - 2 - -0.62586 Ha
48 - 2 - -0.60571 Ha
49 - 2 - -0.60494 Ha
50 - 2 - -0.59377 Ha
51 - 2 - -0.58347 Ha
52 - 2 - -0.56872 Ha
53 - 2 - -0.56255 Ha
54 - 2 - -0.5604 Ha
55 - 2 - -0.54877 Ha
56 - 2 - -0.54182 Ha
57 - 2 - -0.54137 Ha
58 - 2 - -0.5263 Ha
59 - 2 - -0.5178 Ha
60 - 2 - -0.5061 Ha
61 - 2 - -0.49884 Ha
62 - 2 - -0.49837 Ha
63 - 2 - -0.48845 Ha
64 - 2 - -0.48346 Ha
65 - 2 - -0.47245 Ha
66 - 2 - -0.46979 Ha
67 - 2 - -0.46657 Ha
68 - 2 - -0.4605 Ha
69 - 2 - -0.4585 Ha
70 - 2 - -0.45013 Ha
71 - 2 - -0.44597 Ha
72 - 2 - -0.42929 Ha
73 - 2 - -0.41607 Ha
74 - 2 - -0.4118 Ha
75 - 0 - -0.26381 Ha
76 - 0 - -0.18528 Ha
77 - 0 - -0.06659 Ha
78 - 0 - -0.04562 Ha
79 - 0 - -0.03866 Ha
80 - 0 - -0.03127 Ha
81 - 0 - -0.02559 Ha
82 - 0 - -0.01294 Ha
83 - 0 - -0.00333 Ha
84 - 0 - -0.00084 Ha
85 - 0 - 0.00597 Ha
86 - 0 - 0.0136 Ha
87 - 0 - 0.01631 Ha
88 - 0 - 0.02015 Ha
89 - 0 - 0.0224 Ha
90 - 0 - 0.03245 Ha
91 - 0 - 0.03824 Ha
92 - 0 - 0.04181 Ha
93 - 0 - 0.05023 Ha
94 - 0 - 0.05271 Ha
95 - 0 - 0.05889 Ha
96 - 0 - 0.05968 Ha
97 - 0 - 0.06577 Ha
98 - 0 - 0.06754 Ha
99 - 0 - 0.07435 Ha
100 - 0 - 0.07693 Ha
101 - 0 - 0.08723 Ha
102 - 0 - 0.0896 Ha
103 - 0 - 0.09285 Ha
104 - 0 - 0.09995 Ha
105 - 0 - 0.10444 Ha
106 - 0 - 0.11423 Ha
107 - 0 - 0.11693 Ha
108 - 0 - 0.12209 Ha
109 - 0 - 0.13372 Ha
110 - 0 - 0.14532 Ha
111 - 0 - 0.15127 Ha
112 - 0 - 0.15672 Ha
113 - 0 - 0.16153 Ha
114 - 0 - 0.17488 Ha
115 - 0 - 0.18118 Ha
116 - 0 - 0.18899 Ha
117 - 0 - 0.20289 Ha
118 - 0 - 0.21858 Ha
119 - 0 - 0.26621 Ha
120 - 0 - 0.26776 Ha
121 - 0 - 0.27644 Ha
122 - 0 - 0.29394 Ha
123 - 0 - 0.32108 Ha
124 - 0 - 0.33131 Ha
125 - 0 - 0.34729 Ha
126 - 0 - 0.36071 Ha
127 - 0 - 0.37405 Ha
128 - 0 - 0.37904 Ha
129 - 0 - 0.38309 Ha
130 - 0 - 0.39197 Ha
131 - 0 - 0.4085 Ha
132 - 0 - 0.42759 Ha
133 - 0 - 0.43691 Ha
134 - 0 - 0.44639 Ha
135 - 0 - 0.4485 Ha
136 - 0 - 0.46769 Ha
137 - 0 - 0.46992 Ha
138 - 0 - 0.47433 Ha
139 - 0 - 0.49054 Ha
140 - 0 - 0.50653 Ha
141 - 0 - 0.51762 Ha
142 - 0 - 0.52254 Ha
143 - 0 - 0.52444 Ha
144 - 0 - 0.54456 Ha
145 - 0 - 0.54732 Ha
146 - 0 - 0.55984 Ha
147 - 0 - 0.56245 Ha
148 - 0 - 0.57726 Ha
149 - 0 - 0.59245 Ha
150 - 0 - 0.59687 Ha
151 - 0 - 0.623 Ha
152 - 0 - 0.63859 Ha
153 - 0 - 0.63953 Ha
154 - 0 - 0.65129 Ha
155 - 0 - 0.65677 Ha
156 - 0 - 0.67676 Ha
157 - 0 - 0.68765 Ha
158 - 0 - 0.69374 Ha
159 - 0 - 0.69918 Ha
160 - 0 - 0.7063 Ha
161 - 0 - 0.71287 Ha
162 - 0 - 0.72021 Ha
163 - 0 - 0.72928 Ha
164 - 0 - 0.73088 Ha
165 - 0 - 0.74448 Ha
166 - 0 - 0.75789 Ha
167 - 0 - 0.76206 Ha
168 - 0 - 0.76884 Ha
169 - 0 - 0.77845 Ha
170 - 0 - 0.77982 Ha
171 - 0 - 0.78808 Ha
172 - 0 - 0.79354 Ha
173 - 0 - 0.80653 Ha
174 - 0 - 0.81053 Ha
175 - 0 - 0.81361 Ha
176 - 0 - 0.82347 Ha
177 - 0 - 0.83081 Ha
178 - 0 - 0.83565 Ha
179 - 0 - 0.83982 Ha
180 - 0 - 0.84459 Ha
181 - 0 - 0.84851 Ha
182 - 0 - 0.86238 Ha
183 - 0 - 0.87151 Ha
184 - 0 - 0.87388 Ha
185 - 0 - 0.87761 Ha
186 - 0 - 0.90158 Ha
187 - 0 - 0.91896 Ha
188 - 0 - 0.93919 Ha
189 - 0 - 0.97687 Ha
190 - 0 - 1.00566 Ha
191 - 0 - 1.02245 Ha
192 - 0 - 1.02992 Ha
193 - 0 - 1.04736 Ha
194 - 0 - 1.06082 Ha
195 - 0 - 1.07307 Ha
196 - 0 - 1.10312 Ha
197 - 0 - 1.12562 Ha
198 - 0 - 1.12605 Ha
199 - 0 - 1.19177 Ha
200 - 0 - 1.22687 Ha
201 - 0 - 1.23499 Ha
202 - 0 - 1.28102 Ha
203 - 0 - 1.29085 Ha
204 - 0 - 1.32029 Ha
205 - 0 - 1.36762 Ha
206 - 0 - 1.37413 Ha
207 - 0 - 1.39523 Ha
208 - 0 - 1.42747 Ha
209 - 0 - 1.43694 Ha
210 - 0 - 1.46999 Ha
211 - 0 - 1.50358 Ha
212 - 0 - 1.50552 Ha
213 - 0 - 1.51549 Ha
214 - 0 - 1.5486 Ha
215 - 0 - 1.55229 Ha
216 - 0 - 1.58019 Ha
217 - 0 - 1.59309 Ha
218 - 0 - 1.60664 Ha
219 - 0 - 1.64415 Ha
220 - 0 - 1.65978 Ha
221 - 0 - 1.66622 Ha
222 - 0 - 1.67678 Ha
223 - 0 - 1.68741 Ha
224 - 0 - 1.69551 Ha
225 - 0 - 1.71706 Ha
226 - 0 - 1.73156 Ha
227 - 0 - 1.73809 Ha
228 - 0 - 1.75714 Ha
229 - 0 - 1.76384 Ha
230 - 0 - 1.77625 Ha
231 - 0 - 1.7989 Ha
232 - 0 - 1.81463 Ha
233 - 0 - 1.82345 Ha
234 - 0 - 1.83005 Ha
235 - 0 - 1.8416 Ha
236 - 0 - 1.86596 Ha
237 - 0 - 1.87181 Ha
238 - 0 - 1.88147 Ha
239 - 0 - 1.89818 Ha
240 - 0 - 1.90352 Ha
241 - 0 - 1.91035 Ha
242 - 0 - 1.92049 Ha
243 - 0 - 1.94318 Ha
244 - 0 - 1.94681 Ha
245 - 0 - 1.95975 Ha
246 - 0 - 1.98857 Ha
247 - 0 - 2.00372 Ha
248 - 0 - 2.02654 Ha
249 - 0 - 2.03923 Ha
250 - 0 - 2.06062 Ha
251 - 0 - 2.08013 Ha
252 - 0 - 2.08972 Ha
253 - 0 - 2.12039 Ha
254 - 0 - 2.13566 Ha
255 - 0 - 2.14797 Ha
256 - 0 - 2.16922 Ha
257 - 0 - 2.18555 Ha
258 - 0 - 2.21265 Ha
259 - 0 - 2.22532 Ha
260 - 0 - 2.23569 Ha
261 - 0 - 2.24606 Ha
262 - 0 - 2.25669 Ha
263 - 0 - 2.26454 Ha
264 - 0 - 2.27869 Ha
265 - 0 - 2.29691 Ha
266 - 0 - 2.30906 Ha
267 - 0 - 2.3157 Ha
268 - 0 - 2.33721 Ha
269 - 0 - 2.36888 Ha
270 - 0 - 2.38561 Ha
271 - 0 - 2.42153 Ha
272 - 0 - 2.46065 Ha
273 - 0 - 2.47286 Ha
274 - 0 - 2.48901 Ha
275 - 0 - 2.50378 Ha
276 - 0 - 2.53797 Ha
277 - 0 - 2.5634 Ha
278 - 0 - 2.57045 Ha
279 - 0 - 2.61149 Ha
280 - 0 - 2.63139 Ha
281 - 0 - 2.64394 Ha
282 - 0 - 2.65975 Ha
283 - 0 - 2.70711 Ha
284 - 0 - 2.7515 Ha
285 - 0 - 2.78793 Ha
286 - 0 - 2.82869 Ha
287 - 0 - 3.95924 Ha
288 - 0 - 4.0342 Ha
289 - 0 - 4.05706 Ha
290 - 0 - 4.10578 Ha
291 - 0 - 4.13178 Ha
292 - 0 - 4.18119 Ha
293 - 0 - 4.2308 Ha
294 - 0 - 4.26071 Ha
295 - 0 - 4.35012 Ha
296 - 0 - 4.42037 Ha
297 - 0 - 4.43941 Ha
298 - 0 - 4.46209 Ha
299 - 0 - 4.47701 Ha
300 - 0 - 4.53328 Ha
301 - 0 - 4.66358 Ha
302 - 0 - 8.52873 Ha
303 - 0 - 74.55524 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.51723  
2 C -0.45010  
3 C -0.47759  
4 C -0.43999  
5 C -0.10369  
6 C 0.25773  
7 C -0.21385  
8 C -0.49137  
9 C -0.26250  
10 C -0.25199  
11 C -0.46331  
12 H 0.24525  
13 H 0.23836  
14 C -0.46049  
15 H 0.26028  
16 H 0.23499  
17 C -0.46400  
18 C -0.45954  
19 H 0.23429  
20 H 0.25465  
21 H 0.23592  
22 H 0.26096  
23 H 0.24529  
24 H 0.25231  
25 H 0.27846  
26 H 0.28697  
27 H 0.30707  
28 Br 0.22530  
29 C -0.66916  
30 H 0.24499  
31 H 0.25526  
32 H 0.26487  
33 H 0.24742  
34 H 0.27634  
35 H 0.24768  
36 H 0.27906  
37 H 0.24639  
38 H 0.27942  
39 H 0.29053  
40 H 0.27503  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993812 - -10.357747631 Hartree
2 C1 Val(2s) 1.041754177 - -0.329965599 Hartree
3 C1 Ryd(3s) 0.000879938 - 1.386916726 Hartree
4 C1 Ryd(4s) 0.000038083 - 4.141552448 Hartree
5 C1 Val(2p) 1.060345875 - -0.228692464 Hartree
6 C1 Ryd(3p) 0.002442628 - 0.490093708 Hartree
7 C1 Val(2p) 1.148253049 - -0.239977621 Hartree
8 C1 Ryd(3p) 0.004730340 - 0.615057201 Hartree
9 C1 Val(2p) 1.250761305 - -0.260474856 Hartree
10 C1 Ryd(3p) 0.003732388 - 0.678616882 Hartree
11 C1 Ryd(3d) 0.000658906 - 1.940226548 Hartree
12 C1 Ryd(3d) 0.000444352 - 1.841207550 Hartree
13 C1 Ryd(3d) 0.000844609 - 1.910672371 Hartree
14 C1 Ryd(3d) 0.000949215 - 2.066274824 Hartree
15 C1 Ryd(3d) 0.001401265 - 1.977296256 Hartree
16 C2 Cor(1s) 1.999993882 - -10.336099643 Hartree
17 C2 Val(2s) 1.050937664 - -0.313901400 Hartree
18 C2 Ryd(3s) 0.000568757 - 1.400370106 Hartree
19 C2 Ryd(4s) 0.000036997 - 4.104937859 Hartree
20 C2 Val(2p) 1.224137081 - -0.223656073 Hartree
21 C2 Ryd(3p) 0.004509939 - 0.704453079 Hartree
22 C2 Val(2p) 0.975069363 - -0.190498445 Hartree
23 C2 Ryd(3p) 0.001784913 - 0.507930138 Hartree
24 C2 Val(2p) 1.186657587 - -0.218024463 Hartree
25 C2 Ryd(3p) 0.002300369 - 0.591585552 Hartree
26 C2 Ryd(3d) 0.000513216 - 1.917531629 Hartree
27 C2 Ryd(3d) 0.000482123 - 1.836848078 Hartree
28 C2 Ryd(3d) 0.000494682 - 1.933699783 Hartree
29 C2 Ryd(3d) 0.001153464 - 2.030998776 Hartree
30 C2 Ryd(3d) 0.001464001 - 2.039639777 Hartree
31 C3 Cor(1s) 1.999993932 - -10.320292200 Hartree
32 C3 Val(2s) 1.036971744 - -0.294634622 Hartree
33 C3 Ryd(3s) 0.000515132 - 1.368772369 Hartree
34 C3 Ryd(4s) 0.000042607 - 4.171860676 Hartree
35 C3 Val(2p) 1.029907855 - -0.179157411 Hartree
36 C3 Ryd(3p) 0.001928467 - 0.510735651 Hartree
37 C3 Val(2p) 1.176278277 - -0.206153353 Hartree
38 C3 Ryd(3p) 0.003301231 - 0.637064480 Hartree
39 C3 Val(2p) 1.221393315 - -0.212371011 Hartree
40 C3 Ryd(3p) 0.003207241 - 0.683453089 Hartree
41 C3 Ryd(3d) 0.000542507 - 1.959410664 Hartree
42 C3 Ryd(3d) 0.000531836 - 1.871164516 Hartree
43 C3 Ryd(3d) 0.000814934 - 1.954572852 Hartree
44 C3 Ryd(3d) 0.000921724 - 2.040685369 Hartree
45 C3 Ryd(3d) 0.001237666 - 2.009823466 Hartree
46 C4 Cor(1s) 1.999993914 - -10.337022310 Hartree
47 C4 Val(2s) 1.043899949 - -0.312795537 Hartree
48 C4 Ryd(3s) 0.001082518 - 1.456455363 Hartree
49 C4 Ryd(4s) 0.000028986 - 4.115768687 Hartree
50 C4 Val(2p) 1.120069251 - -0.205075711 Hartree
51 C4 Ryd(3p) 0.002160614 - 0.667707994 Hartree
52 C4 Val(2p) 1.035952113 - -0.208365573 Hartree
53 C4 Ryd(3p) 0.003002843 - 0.600882971 Hartree
54 C4 Val(2p) 1.225721047 - -0.231104657 Hartree
55 C4 Ryd(3p) 0.003821070 - 0.753027203 Hartree
56 C4 Ryd(3d) 0.000848651 - 1.966947864 Hartree
57 C4 Ryd(3d) 0.000730955 - 1.888464507 Hartree
58 C4 Ryd(3d) 0.000587678 - 1.902325903 Hartree
59 C4 Ryd(3d) 0.000758240 - 2.049870512 Hartree
60 C4 Ryd(3d) 0.001332216 - 2.035422346 Hartree
61 C5 Cor(1s) 1.999992635 - -10.372274482 Hartree
62 C5 Val(2s) 0.920516024 - -0.285109919 Hartree
63 C5 Ryd(3s) 0.000625034 - 2.000105045 Hartree
64 C5 Ryd(4s) 0.000021223 - 3.994074171 Hartree
65 C5 Val(2p) 1.065951882 - -0.220228593 Hartree
66 C5 Ryd(3p) 0.003700629 - 0.852248940 Hartree
67 C5 Val(2p) 1.034312489 - -0.228545965 Hartree
68 C5 Ryd(3p) 0.003812283 - 0.771677514 Hartree
69 C5 Val(2p) 1.068165577 - -0.225952414 Hartree
70 C5 Ryd(3p) 0.002792744 - 0.835090031 Hartree
71 C5 Ryd(3d) 0.000977884 - 2.048573774 Hartree
72 C5 Ryd(3d) 0.000894756 - 1.975351025 Hartree
73 C5 Ryd(3d) 0.000687458 - 1.977996756 Hartree
74 C5 Ryd(3d) 0.000526210 - 2.094260500 Hartree
75 C5 Ryd(3d) 0.000716456 - 2.144712674 Hartree
76 C6 Cor(1s) 1.999994710 - -10.453618977 Hartree
77 C6 Val(2s) 0.957083187 - -0.350557641 Hartree
78 C6 Ryd(3s) 0.002497669 - 1.097748763 Hartree
79 C6 Ryd(4s) 0.000034613 - 4.180421405 Hartree
80 C6 Val(2p) 1.097736388 - -0.247350536 Hartree
81 C6 Ryd(3p) 0.003710602 - 0.852842916 Hartree
82 C6 Val(2p) 0.851809476 - -0.270803154 Hartree
83 C6 Ryd(3p) 0.005161694 - 0.812074930 Hartree
84 C6 Val(2p) 0.815052793 - -0.293638708 Hartree
85 C6 Ryd(3p) 0.004408524 - 0.659107865 Hartree
86 C6 Ryd(3d) 0.000835677 - 2.045908369 Hartree
87 C6 Ryd(3d) 0.000706685 - 1.840220144 Hartree
88 C6 Ryd(3d) 0.001139138 - 2.006569130 Hartree
89 C6 Ryd(3d) 0.001391548 - 2.023071302 Hartree
90 C6 Ryd(3d) 0.000711981 - 1.863169744 Hartree
91 C7 Cor(1s) 1.999993187 - -10.432738574 Hartree
92 C7 Val(2s) 1.039574032 - -0.386107744 Hartree
93 C7 Ryd(3s) 0.002616155 - 1.148321439 Hartree
94 C7 Ryd(4s) 0.000040070 - 4.131410948 Hartree
95 C7 Val(2p) 1.178587643 - -0.272259171 Hartree
96 C7 Ryd(3p) 0.005818060 - 0.700680406 Hartree
97 C7 Val(2p) 0.977772251 - -0.298957414 Hartree
98 C7 Ryd(3p) 0.003075305 - 0.484331679 Hartree
99 C7 Val(2p) 0.994940226 - -0.306246566 Hartree
100 C7 Ryd(3p) 0.005236979 - 0.645127657 Hartree
101 C7 Ryd(3d) 0.000788638 - 1.838706229 Hartree
102 C7 Ryd(3d) 0.001569718 - 1.946064203 Hartree
103 C7 Ryd(3d) 0.001341781 - 1.948232830 Hartree
104 C7 Ryd(3d) 0.001014897 - 2.001293967 Hartree
105 C7 Ryd(3d) 0.001476433 - 1.745121757 Hartree
106 C8 Cor(1s) 1.999993819 - -10.345343974 Hartree
107 C8 Val(2s) 1.030573750 - -0.313008493 Hartree
108 C8 Ryd(3s) 0.001032025 - 1.363366904 Hartree
109 C8 Ryd(4s) 0.000046557 - 4.173471180 Hartree
110 C8 Val(2p) 1.005364778 - -0.203411766 Hartree
111 C8 Ryd(3p) 0.002541652 - 0.583358884 Hartree
112 C8 Val(2p) 1.264648640 - -0.248031992 Hartree
113 C8 Ryd(3p) 0.005238062 - 0.768471468 Hartree
114 C8 Val(2p) 1.174952247 - -0.231614989 Hartree
115 C8 Ryd(3p) 0.002808827 - 0.522898655 Hartree
116 C8 Ryd(3d) 0.000269745 - 1.822337792 Hartree
117 C8 Ryd(3d) 0.000413081 - 1.997008772 Hartree
118 C8 Ryd(3d) 0.001236006 - 1.948952348 Hartree
119 C8 Ryd(3d) 0.001375429 - 2.108447208 Hartree
120 C8 Ryd(3d) 0.000870482 - 1.940196589 Hartree
121 C9 Cor(1s) 1.999993662 - -10.323661894 Hartree
122 C9 Val(2s) 0.964433680 - -0.263167810 Hartree
123 C9 Ryd(3s) 0.000913469 - 1.585727781 Hartree
124 C9 Ryd(4s) 0.000042885 - 4.194796777 Hartree
125 C9 Val(2p) 1.059214755 - -0.185252743 Hartree
126 C9 Ryd(3p) 0.003698151 - 0.768036953 Hartree
127 C9 Val(2p) 1.083786122 - -0.186325276 Hartree
128 C9 Ryd(3p) 0.002684991 - 0.694649975 Hartree
129 C9 Val(2p) 1.140555236 - -0.200274827 Hartree
130 C9 Ryd(3p) 0.003196878 - 0.833842874 Hartree
131 C9 Ryd(3d) 0.000527254 - 1.921614282 Hartree
132 C9 Ryd(3d) 0.000762569 - 2.071095471 Hartree
133 C9 Ryd(3d) 0.001200371 - 2.042161594 Hartree
134 C9 Ryd(3d) 0.000822924 - 2.169357266 Hartree
135 C9 Ryd(3d) 0.000671293 - 1.957529982 Hartree
136 C10 Cor(1s) 1.999993779 - -10.326991613 Hartree
137 C10 Val(2s) 0.959588781 - -0.266230896 Hartree
138 C10 Ryd(3s) 0.001509070 - 1.634189630 Hartree
139 C10 Ryd(4s) 0.000029928 - 4.199148055 Hartree
140 C10 Val(2p) 1.010671791 - -0.180304593 Hartree
141 C10 Ryd(3p) 0.002651621 - 0.840309119 Hartree
142 C10 Val(2p) 1.093915591 - -0.191359938 Hartree
143 C10 Ryd(3p) 0.003233180 - 0.809436288 Hartree
144 C10 Val(2p) 1.171579687 - -0.209953789 Hartree
145 C10 Ryd(3p) 0.004873364 - 0.869264103 Hartree
146 C10 Ryd(3d) 0.000439216 - 1.942183138 Hartree
147 C10 Ryd(3d) 0.000562006 - 2.044686652 Hartree
148 C10 Ryd(3d) 0.001081207 - 2.039652510 Hartree
149 C10 Ryd(3d) 0.000968479 - 2.174402203 Hartree
150 C10 Ryd(3d) 0.000888878 - 1.989398003 Hartree
151 C11 Cor(1s) 1.999993936 - -10.298904228 Hartree
152 C11 Val(2s) 1.030061742 - -0.269758328 Hartree
153 C11 Ryd(3s) 0.000705839 - 1.469070087 Hartree
154 C11 Ryd(4s) 0.000036518 - 4.184812239 Hartree
155 C11 Val(2p) 1.046697678 - -0.160496914 Hartree
156 C11 Ryd(3p) 0.002244753 - 0.684090465 Hartree
157 C11 Val(2p) 1.226699122 - -0.195149035 Hartree
158 C11 Ryd(3p) 0.004334109 - 0.810315042 Hartree
159 C11 Val(2p) 1.146742877 - -0.180466239 Hartree
160 C11 Ryd(3p) 0.001648467 - 0.585942438 Hartree
161 C11 Ryd(3d) 0.000506100 - 1.888589334 Hartree
162 C11 Ryd(3d) 0.000689800 - 2.052519823 Hartree
163 C11 Ryd(3d) 0.001003451 - 1.991308746 Hartree
164 C11 Ryd(3d) 0.001118436 - 2.130501217 Hartree
165 C11 Ryd(3d) 0.000828024 - 1.978332884 Hartree
166 H12 Val(1s) 0.753682578 - -0.003950787 Hartree
167 H12 Ryd(2s) 0.001071143 - 0.617100368 Hartree
168 H13 Val(1s) 0.759990459 - -0.010238220 Hartree
169 H13 Ryd(2s) 0.001648831 - 0.629003211 Hartree
170 C14 Cor(1s) 1.999993985 - -10.284145954 Hartree
171 C14 Val(2s) 1.038147436 - -0.258887471 Hartree
172 C14 Ryd(3s) 0.000575921 - 1.420207712 Hartree
173 C14 Ryd(4s) 0.000040658 - 4.199711244 Hartree
174 C14 Val(2p) 1.081034673 - -0.151352051 Hartree
175 C14 Ryd(3p) 0.002470292 - 0.606262008 Hartree
176 C14 Val(2p) 1.104384564 - -0.154502392 Hartree
177 C14 Ryd(3p) 0.001575079 - 0.554899537 Hartree
178 C14 Val(2p) 1.224223171 - -0.177415392 Hartree
179 C14 Ryd(3p) 0.003987298 - 0.769524103 Hartree
180 C14 Ryd(3d) 0.000431667 - 1.892550556 Hartree
181 C14 Ryd(3d) 0.000913966 - 2.014340394 Hartree
182 C14 Ryd(3d) 0.001215084 - 2.023551934 Hartree
183 C14 Ryd(3d) 0.000874388 - 2.148866099 Hartree
184 C14 Ryd(3d) 0.000624052 - 1.923255200 Hartree
185 H15 Val(1s) 0.738757002 - 0.025136535 Hartree
186 H15 Ryd(2s) 0.000962845 - 0.562873076 Hartree
187 H16 Val(1s) 0.763433599 - 0.003207562 Hartree
188 H16 Ryd(2s) 0.001578291 - 0.587754432 Hartree
189 C17 Cor(1s) 1.999993985 - -10.282468790 Hartree
190 C17 Val(2s) 1.038372871 - -0.257631489 Hartree
191 C17 Ryd(3s) 0.000537620 - 1.417976732 Hartree
192 C17 Ryd(4s) 0.000041131 - 4.196394187 Hartree
193 C17 Val(2p) 1.177107659 - -0.166001512 Hartree
194 C17 Ryd(3p) 0.003681724 - 0.696641007 Hartree
195 C17 Val(2p) 1.074725208 - -0.148286807 Hartree
196 C17 Ryd(3p) 0.001618750 - 0.563066786 Hartree
197 C17 Val(2p) 1.161169440 - -0.164578835 Hartree
198 C17 Ryd(3p) 0.002691632 - 0.665796709 Hartree
199 C17 Ryd(3d) 0.000366667 - 1.894999784 Hartree
200 C17 Ryd(3d) 0.000817136 - 2.043063062 Hartree
201 C17 Ryd(3d) 0.001086579 - 2.035594954 Hartree
202 C17 Ryd(3d) 0.001123843 - 2.113337124 Hartree
203 C17 Ryd(3d) 0.000665858 - 1.920111780 Hartree
204 C18 Cor(1s) 1.999993991 - -10.295550647 Hartree
205 C18 Val(2s) 1.032951345 - -0.267533607 Hartree
206 C18 Ryd(3s) 0.000737664 - 1.437443762 Hartree
207 C18 Ryd(4s) 0.000039693 - 4.198586039 Hartree
208 C18 Val(2p) 1.012076581 - -0.151840774 Hartree
209 C18 Ryd(3p) 0.001982815 - 0.580468521 Hartree
210 C18 Val(2p) 1.239423228 - -0.192636930 Hartree
211 C18 Ryd(3p) 0.004783602 - 0.823684472 Hartree
212 C18 Val(2p) 1.161519324 - -0.178645008 Hartree
213 C18 Ryd(3p) 0.001937771 - 0.606405930 Hartree
214 C18 Ryd(3d) 0.000361533 - 1.884187254 Hartree
215 C18 Ryd(3d) 0.000560551 - 2.047328252 Hartree
216 C18 Ryd(3d) 0.001022646 - 1.980181348 Hartree
217 C18 Ryd(3d) 0.001229417 - 2.118715921 Hartree
218 C18 Ryd(3d) 0.000923024 - 1.971823741 Hartree
219 H19 Val(1s) 0.764024741 - -0.011444498 Hartree
220 H19 Ryd(2s) 0.001683688 - 0.591548770 Hartree
221 H20 Val(1s) 0.744212042 - 0.006455762 Hartree
222 H20 Ryd(2s) 0.001134414 - 0.563824260 Hartree
223 H21 Val(1s) 0.762520335 - 0.005076740 Hartree
224 H21 Ryd(2s) 0.001556985 - 0.587420336 Hartree
225 H22 Val(1s) 0.738088392 - 0.027107703 Hartree
226 H22 Ryd(2s) 0.000950043 - 0.564901788 Hartree
227 H23 Val(1s) 0.752311955 - -0.030257284 Hartree
228 H23 Ryd(2s) 0.002400195 - 0.642818137 Hartree
229 H24 Val(1s) 0.745478191 - -0.020750681 Hartree
230 H24 Ryd(2s) 0.002214247 - 0.593735715 Hartree
231 H25 Val(1s) 0.720025357 - -0.048014006 Hartree
232 H25 Ryd(2s) 0.001514035 - 0.553775371 Hartree
233 H26 Val(1s) 0.711801644 - -0.023211890 Hartree
234 H26 Ryd(2s) 0.001229595 - 0.526978339 Hartree
235 H27 Val(1s) 0.691593258 - -0.038082310 Hartree
236 H27 Ryd(2s) 0.001335316 - 0.438164683 Hartree
237 Br28 Cor(1s) 2.000000000 - -475.172344436 Hartree
238 Br28 Cor(2s) 1.999999898 - -50.523554773 Hartree
239 Br28 Cor(3s) 1.999804970 - -28.206479660 Hartree
240 Br28 Val(4s) 1.911863895 - -0.892123362 Hartree
241 Br28 Ryd(5s) 0.000923440 - 0.502113388 Hartree
242 Br28 Ryd(6s) 0.000043725 - 8.418235926 Hartree
243 Br28 Ryd(8s) 0.000007139 - 42.034322916 Hartree
244 Br28 Ryd(7s) 0.000000524 - 33.839152341 Hartree
245 Br28 Cor(3p) 1.999999909 - -22.591336627 Hartree
246 Br28 Cor(2p) 1.999984034 - -40.689483109 Hartree
247 Br28 Val(4p) 1.948176762 - -0.455424472 Hartree
248 Br28 Ryd(5p) 0.000707382 - 0.496430854 Hartree
249 Br28 Cor(3p) 1.999999788 - -22.598648838 Hartree
250 Br28 Cor(2p) 1.999973125 - -40.692579208 Hartree
251 Br28 Val(4p) 1.484866208 - -0.436567156 Hartree
252 Br28 Ryd(5p) 0.000847746 - 0.587556172 Hartree
253 Br28 Cor(3p) 1.999999786 - -22.599213769 Hartree
254 Br28 Cor(2p) 1.999980359 - -40.692836915 Hartree
255 Br28 Val(4p) 1.416991140 - -0.426555571 Hartree
256 Br28 Ryd(5p) 0.001242146 - 0.475192384 Hartree
257 Br28 Cor(3d) 1.999996214 - -2.827319997 Hartree
258 Br28 Ryd(4d) 0.000936754 - 0.490760198 Hartree
259 Br28 Cor(3d) 1.999996846 - -2.827842935 Hartree
260 Br28 Ryd(4d) 0.001027508 - 0.527120232 Hartree
261 Br28 Cor(3d) 1.999991782 - -2.834441685 Hartree
262 Br28 Ryd(4d) 0.003684231 - 0.682481035 Hartree
263 Br28 Cor(3d) 1.999994533 - -2.827338617 Hartree
264 Br28 Ryd(4d) 0.001722702 - 0.649601104 Hartree
265 Br28 Cor(3d) 1.999995035 - -2.832380763 Hartree
266 Br28 Ryd(4d) 0.001937903 - 0.661542348 Hartree
267 C29 Cor(1s) 1.999994153 - -10.321816424 Hartree
268 C29 Val(2s) 1.099638892 - -0.323044314 Hartree
269 C29 Ryd(3s) 0.000540130 - 1.301343409 Hartree
270 C29 Ryd(4s) 0.000021236 - 4.045569571 Hartree
271 C29 Val(2p) 1.260364569 - -0.227457018 Hartree
272 C29 Ryd(3p) 0.002235940 - 0.667774378 Hartree
273 C29 Val(2p) 1.274223501 - -0.230742543 Hartree
274 C29 Ryd(3p) 0.002391539 - 0.621161819 Hartree
275 C29 Val(2p) 1.023168505 - -0.196383422 Hartree
276 C29 Ryd(3p) 0.002201247 - 0.458222402 Hartree
277 C29 Ryd(3d) 0.000894088 - 1.907564125 Hartree
278 C29 Ryd(3d) 0.000393977 - 1.866692007 Hartree
279 C29 Ryd(3d) 0.000798301 - 1.918305020 Hartree
280 C29 Ryd(3d) 0.001277406 - 1.972935285 Hartree
281 C29 Ryd(3d) 0.001020804 - 2.042398579 Hartree
282 H30 Val(1s) 0.754412394 - -0.027867907 Hartree
283 H30 Ryd(2s) 0.000599359 - 0.618910832 Hartree
284 H31 Val(1s) 0.744019613 - -0.024738823 Hartree
285 H31 Ryd(2s) 0.000717165 - 0.589710764 Hartree
286 H32 Val(1s) 0.734554214 - -0.014760939 Hartree
287 H32 Ryd(2s) 0.000574711 - 0.605043268 Hartree
288 H33 Val(1s) 0.751147821 - -0.034469558 Hartree
289 H33 Ryd(2s) 0.001436004 - 0.578122216 Hartree
290 H34 Val(1s) 0.722719710 - -0.012418456 Hartree
291 H34 Ryd(2s) 0.000940850 - 0.579915606 Hartree
292 H35 Val(1s) 0.751090439 - -0.019869532 Hartree
293 H35 Ryd(2s) 0.001230061 - 0.579961692 Hartree
294 H36 Val(1s) 0.720020331 - -0.003628232 Hartree
295 H36 Ryd(2s) 0.000916174 - 0.536181231 Hartree
296 H37 Val(1s) 0.752137126 - -0.032138335 Hartree
297 H37 Ryd(2s) 0.001472466 - 0.533749653 Hartree
298 H38 Val(1s) 0.719779447 - -0.006058026 Hartree
299 H38 Ryd(2s) 0.000804671 - 0.518756322 Hartree
300 H39 Val(1s) 0.708243449 - -0.039260609 Hartree
301 H39 Ryd(2s) 0.001227359 - 0.576123784 Hartree
302 H40 Val(1s) 0.723825463 - -0.037439328 Hartree
303 H40 Ryd(2s) 0.001144090 - 0.529452276 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993812 - -10.357747631 Hartree
2 CR(1)C2 s(100.00%) 1.999993882 - -10.336099643 Hartree
3 CR(1)C3 s(100.00%) 1.999993932 - -10.320292200 Hartree
4 CR(1)C4 s(100.00%) 1.999993914 - -10.337022310 Hartree
5 CR(1)C5 s(100.00%) 1.999992635 - -10.372274482 Hartree
6 CR(1)C6 s(100.00%) 1.999994710 - -10.453618977 Hartree
7 CR(1)C7 s(100.00%) 1.999993187 - -10.432738574 Hartree
8 CR(1)C8 s(100.00%) 1.999993819 - -10.345343974 Hartree
9 CR(1)C9 s(100.00%) 1.999993662 - -10.323661894 Hartree
10 CR(1)C10 s(100.00%) 1.999993779 - -10.326991613 Hartree
11 CR(1)C11 s(100.00%) 1.999993936 - -10.298904228 Hartree
12 CR(1)C14 s(100.00%) 1.999993985 - -10.284145954 Hartree
13 CR(1)C17 s(100.00%) 1.999993985 - -10.282468790 Hartree
14 CR(1)C18 s(100.00%) 1.999993991 - -10.295550647 Hartree
15 CR(1)Br28 s(100.00%) 2.000000000 - -475.172344436 Hartree
16 CR(2)Br28 s(100.00%) 1.999999898 - -50.523554773 Hartree
17 CR(3)Br28 s(100.00%) 1.999804970 - -28.206479660 Hartree
18 CR(4)Br28 s(0.00%)p1.00(100.00%) 1.999999909 - -22.591336627 Hartree
19 CR(5)Br28 s(0.00%)p1.00(100.00%) 1.999984034 - -40.689483109 Hartree
20 CR(6)Br28 s(0.00%)p1.00(100.00%) 1.999999788 - -22.598648838 Hartree
21 CR(7)Br28 s(0.00%)p1.00(100.00%) 1.999973125 - -40.692579208 Hartree
22 CR(8)Br28 s(0.00%)p1.00(100.00%) 1.999999786 - -22.599213769 Hartree
23 CR(9)Br28 s(0.00%)p1.00(100.00%) 1.999980359 - -40.692836915 Hartree
24 CR(10)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996214 - -2.827319997 Hartree
25 CR(11)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996846 - -2.827842935 Hartree
26 CR(12)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999991782 - -2.834441685 Hartree
27 CR(13)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999994533 - -2.827338617 Hartree
28 CR(14)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999995035 - -2.832380763 Hartree
29 CR(1)C29 s(100.00%) 1.999994153 - -10.321816424 Hartree
30 LP(1)Br28 s(91.30%)p0.10(8.70%)d0.00(0.00%) 1.996330828 - -0.871373824 Hartree
31 LP(2)Br28 s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.980404146 - -0.457488340 Hartree
32 BD(1)C1(C2) 1s(26.50%)p2.77(73.45%)d0.00(0.05%) 1.033344111 - -0.241812516 Hartree
33 BD(1)C2(C1) 2s(24.47%)p3.08(75.47%)d0.00(0.06%) 0.925674869 - -0.209478593 Hartree
34 BD(1)C1(C6) 1s(26.36%)p2.79(73.56%)d0.00(0.08%) 0.942913471 - -0.225760976 Hartree
35 BD(1)C6(C1) 6s(33.28%)p2.00(66.67%)d0.00(0.06%) 1.060156610 - -0.280782480 Hartree
36 BD(1)C1(H39) 1s(22.67%)p3.41(77.24%)d0.00(0.09%) 1.263593202 - -0.287629320 Hartree
37 BD(1)H39(C1) 39s(100.00%) 0.708238613 - -0.037699899 Hartree
38 BD(1)C1(H40) 1s(24.41%)p3.09(75.51%)d0.00(0.08%) 1.268145137 - -0.285300793 Hartree
39 BD(1)H40(C1) 40s(100.00%) 0.723822804 - -0.036319128 Hartree
40 BD(1)C2(C3) 2s(27.87%)p2.59(72.08%)d0.00(0.05%) 1.008051532 - -0.205351918 Hartree
41 BD(1)C3(C2) 3s(26.50%)p2.77(73.45%)d0.00(0.06%) 0.986979543 - -0.194419359 Hartree
42 BD(1)C2(H37) 2s(23.53%)p3.25(76.38%)d0.00(0.09%) 1.244823878 - -0.259015323 Hartree
43 BD(1)H37(C2) 37s(100.00%) 0.752131447 - -0.030533885 Hartree
44 BD(1)C2(H38) 2s(24.04%)p3.16(75.87%)d0.00(0.08%) 1.264631579 - -0.255769695 Hartree
45 BD(1)H38(C2) 38s(100.00%) 0.719777851 - -0.005174490 Hartree
46 BD(1)C3(C4) 3s(26.64%)p2.75(73.31%)d0.00(0.06%) 0.980955456 - -0.189380376 Hartree
47 BD(1)C4(C3) 4s(28.63%)p2.49(71.32%)d0.00(0.05%) 1.016515227 - -0.207167568 Hartree
48 BD(1)C3(H35) 3s(23.37%)p3.28(76.55%)d0.00(0.09%) 1.244100662 - -0.246124063 Hartree
49 BD(1)H35(C3) 35s(100.00%) 0.751086411 - -0.018506867 Hartree
50 BD(1)C3(H36) 3s(23.44%)p3.26(76.48%)d0.00(0.08%) 1.258865098 - -0.245100926 Hartree
51 BD(1)H36(C3) 36s(100.00%) 0.720018762 - -0.002752645 Hartree
52 BD(1)C4(C5) 4s(24.88%)p3.02(75.05%)d0.00(0.06%) 0.910823516 - -0.218319755 Hartree
53 BD(1)C5(C4) 5s(22.64%)p3.42(77.31%)d0.00(0.05%) 1.030076815 - -0.245519550 Hartree
54 BD(1)C4(H33) 4s(23.02%)p3.34(76.88%)d0.00(0.09%) 1.244123894 - -0.259937722 Hartree
55 BD(1)H33(C4) 33s(100.00%) 0.751143055 - -0.032997642 Hartree
56 BD(1)C4(H34) 4s(23.36%)p3.28(76.56%)d0.00(0.08%) 1.259949499 - -0.257644002 Hartree
57 BD(1)H34(C4) 34s(100.00%) 0.722717315 - -0.011333557 Hartree
58 BD(1)C5(C6) 5s(24.92%)p3.01(75.00%)d0.00(0.08%) 0.959114744 - -0.227197553 Hartree
59 BD(1)C6(C5) 6s(34.61%)p1.89(65.34%)d0.00(0.06%) 1.051317847 - -0.272782185 Hartree
60 BD(1)C5(C10) 5s(27.35%)p2.65(72.61%)d0.00(0.04%) 1.052781706 - -0.235230363 Hartree
61 BD(1)C10(C5) 10s(25.53%)p2.91(74.41%)d0.00(0.06%) 0.950113824 - -0.196473510 Hartree
62 BD(1)C5(C29) 5s(25.09%)p2.98(74.87%)d0.00(0.04%) 1.049904451 - -0.244978797 Hartree
63 BD(1)C29(C5) 29s(26.95%)p2.71(72.99%)d0.00(0.07%) 0.916712713 - -0.202785688 Hartree
64 BD(1)C6(C7) 6s(31.41%)p2.18(68.51%)d0.00(0.08%) 1.014082321 - -0.281348453 Hartree
65 BD(1)C7(C6) 7s(30.14%)p2.31(69.76%)d0.00(0.10%) 0.993736449 - -0.273191103 Hartree
66 BD(1)C6(Br28) 6s(0.96%)p99.99(98.88%)d0.16(0.15%) 0.596021145 - -0.313625745 Hartree
67 BD(1)Br28(C6) 28s(1.59%)p61.75(98.22%)d0.12(0.19%) 1.545151589 - -0.441892633 Hartree
68 BD(1)C7(C8) 7s(33.78%)p1.96(66.17%)d0.00(0.05%) 1.064019350 - -0.272841692 Hartree
69 BD(1)C8(C7) 8s(25.75%)p2.88(74.18%)d0.00(0.07%) 0.939408556 - -0.211207342 Hartree
70 BD(1)C7(H27) 7s(28.35%)p2.52(71.56%)d0.00(0.09%) 1.306030270 - -0.341145077 Hartree
71 BD(1)H27(C7) 27s(100.00%) 0.691579118 - -0.035461135 Hartree
72 BD(1)C7(Br28) 7s(7.85%)p11.72(91.99%)d0.02(0.16%) 0.836320225 - -0.361490448 Hartree
73 BD(1)Br28(C7) 28s(7.11%)p13.02(92.53%)d0.05(0.37%) 1.248532051 - -0.432185544 Hartree
74 BD(1)C8(C9) 8s(28.75%)p2.48(71.20%)d0.00(0.04%) 1.025676252 - -0.213914051 Hartree
75 BD(1)C9(C8) 9s(24.98%)p3.00(74.96%)d0.00(0.06%) 0.969306102 - -0.191159170 Hartree
76 BD(1)C8(H25) 8s(21.90%)p3.56(78.01%)d0.00(0.09%) 1.243961874 - -0.278199196 Hartree
77 BD(1)H25(C8) 25s(100.00%) 0.720016174 - -0.045923892 Hartree
78 BD(1)C8(H26) 8s(23.59%)p3.24(76.33%)d0.00(0.08%) 1.272327196 - -0.274788341 Hartree
79 BD(1)H26(C8) 26s(100.00%) 0.711797582 - -0.021798042 Hartree
80 BD(1)C9(C10) 9s(25.88%)p2.86(74.07%)d0.00(0.05%) 0.991516016 - -0.189902151 Hartree
81 BD(1)C10(C9) 10s(26.60%)p2.76(73.36%)d0.00(0.05%) 1.008609173 - -0.195291187 Hartree
82 BD(1)C9(C18) 9s(27.12%)p2.69(72.84%)d0.00(0.04%) 1.041653873 - -0.194582046 Hartree
83 BD(1)C18(C9) 18s(26.42%)p2.78(73.52%)d0.00(0.06%) 0.951107641 - -0.163246699 Hartree
84 BD(1)C9(H24) 9s(22.00%)p3.54(77.91%)d0.00(0.09%) 1.249301849 - -0.247669786 Hartree
85 BD(1)H24(C9) 24s(100.00%) 0.745459809 - -0.017839904 Hartree
86 BD(1)C10(C11) 10s(27.08%)p2.69(72.88%)d0.00(0.04%) 1.040029947 - -0.198077342 Hartree
87 BD(1)C11(C10) 11s(26.38%)p2.79(73.56%)d0.00(0.06%) 0.955996190 - -0.168807124 Hartree
88 BD(1)C10(H23) 10s(20.84%)p3.79(79.07%)d0.00(0.09%) 1.240257383 - -0.245431782 Hartree
89 BD(1)H23(C10) 23s(100.00%) 0.752296325 - -0.027609245 Hartree
90 BD(1)C11(H12) 11s(23.26%)p3.30(76.66%)d0.00(0.09%) 1.238247215 - -0.223182219 Hartree
91 BD(1)H12(C11) 12s(100.00%) 0.753680876 - -0.003067361 Hartree
92 BD(1)C11(H13) 11s(22.61%)p3.42(77.30%)d0.00(0.09%) 1.236269184 - -0.225893144 Hartree
93 BD(1)H13(C11) 13s(100.00%) 0.759984606 - -0.008598233 Hartree
94 BD(1)C11(C14) 11s(27.71%)p2.61(72.25%)d0.00(0.05%) 1.024919473 - -0.172473167 Hartree
95 BD(1)C14(C11) 14s(26.45%)p2.78(73.49%)d0.00(0.06%) 0.969243594 - -0.153161321 Hartree
96 BD(1)C14(H15) 14s(23.64%)p3.23(76.28%)d0.00(0.08%) 1.250896537 - -0.206056836 Hartree
97 BD(1)H15(C14) 15s(100.00%) 0.738755624 - 0.025941906 Hartree
98 BD(1)C14(H16) 14s(22.69%)p3.40(77.22%)d0.00(0.09%) 1.232671383 - -0.208687536 Hartree
99 BD(1)H16(C14) 16s(100.00%) 0.763427409 - 0.004870672 Hartree
100 BD(1)C14(C17) 14s(27.16%)p2.68(72.79%)d0.00(0.05%) 1.000920114 - -0.157518856 Hartree
101 BD(1)C17(C14) 17s(27.00%)p2.70(72.95%)d0.00(0.05%) 0.997087534 - -0.155630743 Hartree
102 BD(1)C17(C18) 17s(26.54%)p2.77(73.40%)d0.00(0.05%) 0.975823268 - -0.152392231 Hartree
103 BD(1)C18(C17) 18s(27.81%)p2.59(72.14%)d0.00(0.05%) 1.020082506 - -0.169012838 Hartree
104 BD(1)C17(H21) 17s(22.70%)p3.40(77.21%)d0.00(0.09%) 1.233040699 - -0.207084629 Hartree
105 BD(1)H21(C17) 21s(100.00%) 0.762514408 - 0.006706254 Hartree
106 BD(1)C17(H22) 17s(23.70%)p3.22(76.22%)d0.00(0.08%) 1.251374195 - -0.204616378 Hartree
107 BD(1)H22(C17) 22s(100.00%) 0.738087019 - 0.027913238 Hartree
108 BD(1)C18(H19) 18s(22.38%)p3.46(77.53%)d0.00(0.09%) 1.233016116 - -0.222456646 Hartree
109 BD(1)H19(C18) 19s(100.00%) 0.764017149 - -0.009612599 Hartree
110 BD(1)C18(H20) 18s(23.33%)p3.28(76.58%)d0.00(0.09%) 1.247167264 - -0.219759436 Hartree
111 BD(1)H20(C18) 20s(100.00%) 0.744209992 - 0.007429479 Hartree
112 BD(1)C29(H30) 29s(24.41%)p3.09(75.51%)d0.00(0.09%) 1.240292201 - -0.251420329 Hartree
113 BD(1)H30(C29) 30s(100.00%) 0.754412336 - -0.027703910 Hartree
114 BD(1)C29(H31) 29s(24.23%)p3.12(75.68%)d0.00(0.09%) 1.249550908 - -0.254527084 Hartree
115 BD(1)H31(C29) 31s(100.00%) 0.744019070 - -0.024231467 Hartree
116 BD(1)C29(H32) 29s(24.32%)p3.11(75.60%)d0.00(0.09%) 1.256905857 - -0.252788331 Hartree
117 BD(1)H32(C29) 32s(100.00%) 0.734554040 - -0.014468986 Hartree
118 RY(1)C1 s(0.14%)p99.99(96.46%)d24.37(3.40%) 0.005957013 - 0.887496152 Hartree
119 RY(2)C1 s(17.73%)p4.41(78.27%)d0.23(3.99%) 0.001435995 - 0.744176708 Hartree
120 RY(3)C1 s(1.19%)p56.78(67.48%)d26.37(31.33%) 0.000804740 - 0.975051336 Hartree
121 RY(4)C1 s(67.99%)p0.38(26.13%)d0.09(5.88%) 0.000514737 - 1.282406136 Hartree
122 RY(5)C1 s(1.67%)p0.39(0.65%)d58.63(97.68%) 0.000231666 - 1.783900186 Hartree
123 RY(6)C1 s(0.24%)p33.92(8.23%)d99.99(91.52%) 0.000169207 - 1.909969306 Hartree
124 RY(7)C1 s(19.97%)p0.85(17.06%)d3.15(62.97%) 0.000082483 - 2.022209681 Hartree
125 RY(8)C1 s(11.90%)p0.01(0.12%)d7.39(87.98%) 0.000026930 - 1.970503242 Hartree
126 RY(9)C1 s(4.93%)p0.70(3.43%)d18.58(91.64%) 0.000012571 - 2.068906355 Hartree
127 RY(10)C1 s(74.29%)p0.03(2.40%)d0.31(23.31%) 0.000004868 - 3.384688476 Hartree
128 RY(1)C2 s(3.45%)p25.96(89.52%)d2.04(7.03%) 0.004157424 - 0.993910409 Hartree
129 RY(2)C2 s(0.91%)p84.89(77.23%)d24.03(21.86%) 0.001394427 - 0.840538338 Hartree
130 RY(3)C2 s(1.36%)p62.41(85.03%)d9.99(13.61%) 0.000748034 - 0.722978986 Hartree
131 RY(4)C2 s(82.98%)p0.04(3.15%)d0.17(13.87%) 0.000315346 - 1.738691966 Hartree
132 RY(5)C2 s(0.88%)p2.26(1.99%)d99.99(97.13%) 0.000180004 - 1.762301591 Hartree
133 RY(6)C2 s(1.74%)p6.91(12.00%)d49.66(86.27%) 0.000090065 - 1.886710218 Hartree
134 RY(7)C2 s(17.55%)p0.85(14.99%)d3.84(67.46%) 0.000022608 - 1.972349746 Hartree
135 RY(8)C2 s(9.14%)p1.09(9.93%)d8.86(80.94%) 0.000013267 - 1.723427384 Hartree
136 RY(9)C2 s(21.63%)p0.04(0.82%)d3.59(77.55%) 0.000005905 - 2.273739843 Hartree
137 RY(10)C2 s(60.46%)p0.09(5.55%)d0.56(34.00%) 0.000001219 - 3.136881444 Hartree
138 RY(1)C3 s(2.69%)p33.37(89.90%)d2.75(7.41%) 0.003645287 - 0.993289492 Hartree
139 RY(2)C3 s(1.11%)p71.12(78.67%)d18.29(20.23%) 0.001520591 - 0.841432897 Hartree
140 RY(3)C3 s(0.31%)p99.99(93.31%)d20.23(6.37%) 0.000978476 - 0.625190086 Hartree
141 RY(4)C3 s(73.04%)p0.01(0.89%)d0.36(26.07%) 0.000255251 - 1.843730603 Hartree
142 RY(5)C3 s(7.01%)p0.09(0.64%)d13.17(92.35%) 0.000169105 - 1.834254714 Hartree
143 RY(6)C3 s(2.56%)p2.26(5.80%)d35.75(91.63%) 0.000072689 - 2.041560423 Hartree
144 RY(7)C3 s(10.51%)p1.74(18.27%)d6.78(71.22%) 0.000032021 - 1.879083761 Hartree
145 RY(8)C3 s(17.29%)p0.09(1.59%)d4.69(81.12%) 0.000010476 - 2.230421589 Hartree
146 RY(9)C3 s(25.05%)p0.35(8.75%)d2.64(66.20%) 0.000008859 - 1.700334020 Hartree
147 RY(10)C3 s(60.48%)p0.04(2.40%)d0.61(37.12%) 0.000001022 - 3.200953875 Hartree
148 RY(1)C4 s(1.55%)p59.37(91.80%)d4.30(6.65%) 0.004366138 - 1.002741286 Hartree
149 RY(2)C4 s(0.04%)p99.99(88.54%)d99.99(11.41%) 0.002134419 - 0.818360781 Hartree
150 RY(3)C4 s(49.46%)p0.90(44.47%)d0.12(6.06%) 0.001057990 - 1.223174636 Hartree
151 RY(4)C4 s(42.87%)p0.75(32.11%)d0.58(25.02%) 0.000677611 - 1.297542917 Hartree
152 RY(5)C4 s(1.01%)p0.46(0.46%)d97.43(98.53%) 0.000217260 - 1.836226858 Hartree
153 RY(6)C4 s(3.02%)p4.63(14.00%)d27.47(82.98%) 0.000080771 - 1.794437132 Hartree
154 RY(7)C4 s(8.71%)p1.98(17.24%)d8.50(74.05%) 0.000022175 - 1.865985004 Hartree
155 RY(8)C4 s(23.49%)p0.26(6.10%)d3.00(70.41%) 0.000013432 - 2.337078627 Hartree
156 RY(9)C4 s(0.19%)p11.83(2.27%)d99.99(97.54%) 0.000012154 - 1.866728646 Hartree
157 RY(10)C4 s(69.76%)p0.05(3.19%)d0.39(27.05%) 0.000002046 - 3.380325032 Hartree
158 RY(1)C5 s(0.48%)p99.99(95.22%)d8.89(4.30%) 0.005066530 - 0.989990683 Hartree
159 RY(2)C5 s(1.02%)p91.20(92.75%)d6.13(6.23%) 0.002667266 - 0.942493471 Hartree
160 RY(3)C5 s(1.05%)p87.09(91.10%)d7.51(7.86%) 0.002228156 - 0.943529294 Hartree
161 RY(4)C5 s(47.14%)p0.02(0.96%)d1.10(51.89%) 0.000560814 - 1.954752867 Hartree
162 RY(5)C5 s(1.47%)p1.15(1.69%)d66.01(96.84%) 0.000422407 - 1.822646991 Hartree
163 RY(6)C5 s(30.56%)p0.04(1.08%)d2.24(68.36%) 0.000363350 - 1.991037854 Hartree
164 RY(7)C5 s(16.14%)p0.40(6.49%)d4.79(77.37%) 0.000241706 - 2.093570164 Hartree
165 RY(8)C5 s(0.04%)p99.99(5.11%)d99.99(94.85%) 0.000184668 - 2.008721191 Hartree
166 RY(9)C5 s(2.87%)p2.00(5.74%)d31.80(91.38%) 0.000072586 - 2.048003009 Hartree
167 RY(10)C5 s(99.24%)p0.00(0.04%)d0.01(0.72%) 0.000015450 - 3.892434279 Hartree
168 RY(1)C6 s(7.04%)p12.41(87.40%)d0.79(5.56%) 0.010519722 - 0.715372758 Hartree
169 RY(2)C6 s(0.61%)p99.99(93.91%)d8.91(5.47%) 0.003832288 - 0.951966649 Hartree
170 RY(3)C6 s(13.81%)p5.72(78.99%)d0.52(7.20%) 0.003152167 - 1.038277852 Hartree
171 RY(4)C6 s(66.24%)p0.26(17.43%)d0.25(16.33%) 0.001355131 - 1.196464189 Hartree
172 RY(5)C6 s(8.54%)p0.76(6.53%)d9.94(84.93%) 0.000589520 - 1.708138474 Hartree
173 RY(6)C6 s(1.51%)p4.07(6.16%)d60.99(92.33%) 0.000504594 - 1.962057264 Hartree
174 RY(7)C6 s(1.31%)p0.70(0.92%)d74.57(97.77%) 0.000453794 - 1.856093955 Hartree
175 RY(8)C6 s(1.31%)p4.94(6.47%)d70.40(92.22%) 0.000256626 - 1.921530999 Hartree
176 RY(9)C6 s(7.80%)p0.35(2.73%)d11.47(89.47%) 0.000029650 - 2.087884324 Hartree
177 RY(10)C6 s(91.56%)p0.00(0.06%)d0.09(8.38%) 0.000008560 - 3.929536928 Hartree
178 RY(1)C7 s(0.05%)p99.99(95.32%)d84.97(4.63%) 0.005540648 - 0.834230410 Hartree
179 RY(2)C7 s(10.08%)p7.22(72.79%)d1.70(17.13%) 0.003666791 - 0.746908337 Hartree
180 RY(3)C7 s(0.12%)p99.99(80.88%)d99.99(18.99%) 0.002464369 - 0.829229788 Hartree
181 RY(4)C7 s(40.95%)p0.07(2.87%)d1.37(56.18%) 0.000765403 - 1.461550696 Hartree
182 RY(5)C7 s(10.36%)p1.57(16.27%)d7.08(73.37%) 0.000648601 - 1.548051910 Hartree
183 RY(6)C7 s(3.53%)p1.86(6.57%)d25.47(89.90%) 0.000356105 - 1.861540260 Hartree
184 RY(7)C7 s(33.72%)p0.27(9.17%)d1.69(57.11%) 0.000191303 - 1.861998645 Hartree
185 RY(8)C7 s(12.51%)p0.99(12.39%)d6.00(75.09%) 0.000082983 - 1.998223715 Hartree
186 RY(9)C7 s(0.30%)p13.79(4.15%)d99.99(95.55%) 0.000023285 - 1.806444490 Hartree
187 RY(10)C7 s(88.26%)p0.00(0.11%)d0.13(11.63%) 0.000006407 - 3.626210286 Hartree
188 RY(1)C8 s(0.59%)p99.99(93.28%)d10.43(6.14%) 0.004325931 - 0.928045424 Hartree
189 RY(2)C8 s(2.05%)p46.53(95.61%)d1.13(2.33%) 0.002919729 - 0.608404309 Hartree
190 RY(3)C8 s(10.30%)p7.34(75.59%)d1.37(14.10%) 0.001962781 - 0.881433225 Hartree
191 RY(4)C8 s(74.99%)p0.14(10.53%)d0.19(14.48%) 0.000389272 - 1.463970019 Hartree
192 RY(5)C8 s(3.21%)p0.43(1.38%)d29.73(95.41%) 0.000174409 - 1.801142025 Hartree
193 RY(6)C8 s(8.84%)p1.28(11.35%)d9.02(79.81%) 0.000118528 - 1.850610888 Hartree
194 RY(7)C8 s(16.14%)p0.10(1.57%)d5.10(82.29%) 0.000056028 - 2.363392839 Hartree
195 RY(8)C8 s(6.72%)p1.33(8.97%)d12.54(84.31%) 0.000031574 - 1.939814316 Hartree
196 RY(9)C8 s(10.16%)p0.10(1.02%)d8.74(88.82%) 0.000013055 - 2.050899346 Hartree
197 RY(10)C8 s(67.01%)p0.01(0.96%)d0.48(32.03%) 0.000006095 - 3.322839100 Hartree
198 RY(1)C9 s(7.68%)p11.22(86.16%)d0.80(6.17%) 0.004269622 - 1.025359799 Hartree
199 RY(2)C9 s(2.92%)p30.85(90.22%)d2.34(6.85%) 0.003345711 - 0.957711493 Hartree
200 RY(3)C9 s(1.19%)p75.88(90.19%)d7.25(8.62%) 0.001960184 - 0.857652124 Hartree
201 RY(4)C9 s(22.67%)p0.21(4.79%)d3.20(72.55%) 0.000416560 - 1.790937750 Hartree
202 RY(5)C9 s(4.47%)p0.20(0.91%)d21.16(94.62%) 0.000310946 - 1.939935315 Hartree
203 RY(6)C9 s(37.43%)p0.02(0.77%)d1.65(61.80%) 0.000245858 - 2.135281676 Hartree
204 RY(7)C9 s(12.28%)p0.51(6.21%)d6.64(81.51%) 0.000079638 - 1.918440710 Hartree
205 RY(8)C9 s(6.19%)p0.79(4.89%)d14.37(88.92%) 0.000059657 - 2.131199836 Hartree
206 RY(9)C9 s(19.77%)p0.75(14.82%)d3.31(65.41%) 0.000035819 - 1.706463476 Hartree
207 RY(10)C9 s(85.42%)p0.01(1.26%)d0.16(13.32%) 0.000008745 - 3.764123274 Hartree
208 RY(1)C10 s(5.54%)p16.27(90.04%)d0.80(4.43%) 0.005692545 - 1.055758906 Hartree
209 RY(2)C10 s(0.29%)p99.99(93.13%)d23.02(6.58%) 0.003184852 - 0.933280636 Hartree
210 RY(3)C10 s(1.66%)p53.23(88.61%)d5.84(9.72%) 0.002649442 - 1.053913795 Hartree
211 RY(4)C10 s(91.40%)p0.07(6.72%)d0.02(1.87%) 0.000687619 - 1.731815741 Hartree
212 RY(5)C10 s(0.12%)p10.43(1.30%)d99.99(98.58%) 0.000333414 - 1.907741074 Hartree
213 RY(6)C10 s(0.25%)p2.47(0.62%)d99.99(99.13%) 0.000291513 - 1.875061826 Hartree
214 RY(7)C10 s(2.94%)p1.77(5.21%)d31.27(91.85%) 0.000072899 - 2.052238294 Hartree
215 RY(8)C10 s(2.00%)p4.64(9.29%)d44.33(88.71%) 0.000040779 - 2.016559828 Hartree
216 RY(9)C10 s(10.05%)p0.49(4.91%)d8.46(85.05%) 0.000021398 - 2.084207055 Hartree
217 RY(10)C10 s(85.71%)p0.01(0.46%)d0.16(13.82%) 0.000008013 - 3.819517152 Hartree
218 RY(1)C11 s(0.54%)p99.99(91.71%)d14.35(7.75%) 0.004089457 - 1.023376697 Hartree
219 RY(2)C11 s(6.31%)p13.89(87.64%)d0.96(6.05%) 0.002215296 - 0.861141678 Hartree
220 RY(3)C11 s(0.52%)p99.99(71.27%)d53.90(28.21%) 0.000861899 - 0.999695531 Hartree
221 RY(4)C11 s(83.60%)p0.05(4.07%)d0.15(12.33%) 0.000362869 - 1.711916860 Hartree
222 RY(5)C11 s(3.19%)p0.15(0.48%)d30.24(96.33%) 0.000209244 - 1.849257972 Hartree
223 RY(6)C11 s(3.82%)p7.37(28.15%)d17.80(68.02%) 0.000090301 - 1.660762952 Hartree
224 RY(7)C11 s(2.30%)p2.06(4.74%)d40.40(92.96%) 0.000030739 - 1.990583894 Hartree
225 RY(8)C11 s(25.74%)p0.08(2.04%)d2.81(72.22%) 0.000015212 - 2.233728755 Hartree
226 RY(9)C11 s(21.38%)p0.25(5.36%)d3.43(73.26%) 0.000007127 - 2.343475294 Hartree
227 RY(10)C11 s(52.64%)p0.09(4.78%)d0.81(42.58%) 0.000002710 - 3.086027779 Hartree
228 RY(1)H12 s(100.00%) 0.001072845 - 0.616216943 Hartree
229 RY(1)H13 s(100.00%) 0.001654683 - 0.627363223 Hartree
230 RY(1)C14 s(2.31%)p39.02(90.23%)d3.22(7.45%) 0.003960540 - 1.036538658 Hartree
231 RY(2)C14 s(2.33%)p32.21(74.97%)d9.75(22.70%) 0.001406419 - 0.916440031 Hartree
232 RY(3)C14 s(0.10%)p99.99(90.17%)d97.39(9.73%) 0.000801817 - 0.708037105 Hartree
233 RY(4)C14 s(85.93%)p0.03(2.32%)d0.14(11.74%) 0.000282129 - 1.792963402 Hartree
234 RY(5)C14 s(0.03%)p38.11(1.07%)d99.99(98.90%) 0.000188490 - 1.816409204 Hartree
235 RY(6)C14 s(3.91%)p2.24(8.76%)d22.32(87.33%) 0.000086499 - 2.048760943 Hartree
236 RY(7)C14 s(16.62%)p1.04(17.22%)d3.98(66.16%) 0.000028857 - 2.032538156 Hartree
237 RY(8)C14 s(27.20%)p0.08(2.23%)d2.59(70.57%) 0.000008666 - 2.048020947 Hartree
238 RY(9)C14 s(8.87%)p0.82(7.28%)d9.45(83.84%) 0.000002581 - 2.108985811 Hartree
239 RY(10)C14 s(52.75%)p0.11(5.95%)d0.78(41.30%) 0.000000623 - 3.027741773 Hartree
240 RY(1)H15 s(100.00%) 0.000964223 - 0.562067705 Hartree
241 RY(1)H16 s(100.00%) 0.001584480 - 0.586091322 Hartree
242 RY(1)C17 s(2.13%)p42.33(90.23%)d3.58(7.63%) 0.003879645 - 1.032127229 Hartree
243 RY(2)C17 s(1.95%)p38.67(75.40%)d11.62(22.65%) 0.001416680 - 0.913137060 Hartree
244 RY(3)C17 s(0.02%)p99.99(91.07%)d99.99(8.91%) 0.000807896 - 0.694766654 Hartree
245 RY(4)C17 s(85.31%)p0.02(1.92%)d0.15(12.76%) 0.000264199 - 1.849606022 Hartree
246 RY(5)C17 s(0.33%)p2.87(0.95%)d99.99(98.72%) 0.000187927 - 1.812358461 Hartree
247 RY(6)C17 s(1.98%)p3.91(7.75%)d45.51(90.26%) 0.000084087 - 2.030007330 Hartree
248 RY(7)C17 s(13.79%)p1.30(17.98%)d4.95(68.23%) 0.000029292 - 1.980515486 Hartree
249 RY(8)C17 s(27.51%)p0.13(3.45%)d2.51(69.03%) 0.000007296 - 1.956382952 Hartree
250 RY(9)C17 s(13.63%)p0.47(6.35%)d5.87(80.03%) 0.000002683 - 2.243625085 Hartree
251 RY(10)C17 s(53.40%)p0.10(5.11%)d0.78(41.49%) 0.000000717 - 3.017681180 Hartree
252 RY(1)C18 s(1.61%)p56.88(91.39%)d4.36(7.00%) 0.004359123 - 1.028136993 Hartree
253 RY(2)C18 s(4.62%)p18.60(85.92%)d2.05(9.46%) 0.002257750 - 0.815917831 Hartree
254 RY(3)C18 s(0.31%)p99.99(76.81%)d74.87(22.89%) 0.000864637 - 0.926253374 Hartree
255 RY(4)C18 s(87.60%)p0.05(4.27%)d0.09(8.13%) 0.000359828 - 1.661992731 Hartree
256 RY(5)C18 s(0.01%)p1.00(0.62%)d99.99(99.37%) 0.000204797 - 1.823815865 Hartree
257 RY(6)C18 s(8.38%)p2.68(22.49%)d8.25(69.13%) 0.000087663 - 1.872784993 Hartree
258 RY(7)C18 s(14.99%)p0.45(6.79%)d5.22(78.22%) 0.000022371 - 2.119307091 Hartree
259 RY(8)C18 s(16.62%)p0.19(3.18%)d4.83(80.20%) 0.000014345 - 2.036736826 Hartree
260 RY(9)C18 s(0.69%)p8.53(5.87%)d99.99(93.44%) 0.000003323 - 1.956795843 Hartree
261 RY(10)C18 s(65.23%)p0.04(2.90%)d0.49(31.88%) 0.000001832 - 3.390902992 Hartree
262 RY(1)H19 s(100.00%) 0.001691280 - 0.589716872 Hartree
263 RY(1)H20 s(100.00%) 0.001136464 - 0.562850543 Hartree
264 RY(1)H21 s(100.00%) 0.001562912 - 0.585790822 Hartree
265 RY(1)H22 s(100.00%) 0.000951416 - 0.564096253 Hartree
266 RY(1)H23 s(100.00%) 0.002415825 - 0.640170099 Hartree
267 RY(1)H24 s(100.00%) 0.002232629 - 0.590824937 Hartree
268 RY(1)H25 s(100.00%) 0.001523218 - 0.551685257 Hartree
269 RY(1)H26 s(100.00%) 0.001233657 - 0.525564490 Hartree
270 RY(1)H27 s(100.00%) 0.001349456 - 0.435543507 Hartree
271 RY(1)Br28 s(17.38%)p1.97(34.30%)d2.78(48.31%) 0.001963644 - 0.462723764 Hartree
272 RY(2)Br28 s(7.91%)p5.51(43.55%)d6.14(48.55%) 0.001028996 - 0.481029056 Hartree
273 RY(3)Br28 s(10.02%)p3.62(36.22%)d5.37(53.76%) 0.000863671 - 0.401691578 Hartree
274 RY(4)Br28 s(5.50%)p1.55(8.52%)d15.64(85.98%) 0.000244802 - 1.093557336 Hartree
275 RY(5)Br28 s(2.64%)p3.01(7.93%)d33.94(89.44%) 0.000193245 - 0.632723484 Hartree
276 RY(6)Br28 s(5.82%)p3.81(22.21%)d12.36(71.97%) 0.000144982 - 2.263883022 Hartree
277 RY(7)Br28 s(50.93%)p0.85(43.48%)d0.11(5.60%) 0.000054346 - 0.393475989 Hartree
278 RY(8)Br28 s(93.26%)p0.02(1.83%)d0.05(4.91%) 0.000036953 - 5.990767213 Hartree
279 RY(9)Br28 s(1.32%)p40.89(53.88%)d34.00(44.80%) 0.000021316 - 0.693519077 Hartree
280 RY(10)Br28 s(7.10%)p6.68(47.47%)d6.39(45.43%) 0.000006701 - 0.670277683 Hartree
281 RY(11)Br28 s(98.22%)p0.01(1.15%)d0.01(0.63%) 0.000001697 - 48.072811718 Hartree
282 RY(12)Br28 s(99.90%)p0.00(0.08%)d0.00(0.02%) 0.000000236 - 28.200318757 Hartree
283 RY(1)C29 s(0.10%)p99.99(92.08%)d74.69(7.82%) 0.002550652 - 0.771185913 Hartree
284 RY(2)C29 s(1.06%)p86.71(91.67%)d6.88(7.27%) 0.002152413 - 0.775306260 Hartree
285 RY(3)C29 s(59.89%)p0.64(38.14%)d0.03(1.98%) 0.000768502 - 1.070268653 Hartree
286 RY(4)C29 s(38.07%)p1.55(59.11%)d0.07(2.82%) 0.000115108 - 0.971239614 Hartree
287 RY(5)C29 s(0.17%)p39.07(6.68%)d99.99(93.14%) 0.000054147 - 1.880477737 Hartree
288 RY(6)C29 s(0.71%)p7.08(5.03%)d99.99(94.26%) 0.000032123 - 1.784738962 Hartree
289 RY(7)C29 s(0.70%)p5.00(3.50%)d99.99(95.80%) 0.000016536 - 1.877818418 Hartree
290 RY(8)C29 s(1.16%)p0.81(0.94%)d84.07(97.89%) 0.000010510 - 1.874341632 Hartree
291 RY(9)C29 s(13.25%)p0.10(1.37%)d6.44(85.38%) 0.000006524 - 2.110859492 Hartree
292 RY(10)C29 s(84.98%)p0.02(1.70%)d0.16(13.32%) 0.000001943 - 3.669624046 Hartree
293 RY(1)H30 s(100.00%) 0.000599418 - 0.618746835 Hartree
294 RY(1)H31 s(100.00%) 0.000717707 - 0.589203408 Hartree
295 RY(1)H32 s(100.00%) 0.000574886 - 0.604751315 Hartree
296 RY(1)H33 s(100.00%) 0.001440770 - 0.576650300 Hartree
297 RY(1)H34 s(100.00%) 0.000943245 - 0.578830708 Hartree
298 RY(1)H35 s(100.00%) 0.001234088 - 0.578599027 Hartree
299 RY(1)H36 s(100.00%) 0.000917743 - 0.535305644 Hartree
300 RY(1)H37 s(100.00%) 0.001478145 - 0.532145203 Hartree
301 RY(1)H38 s(100.00%) 0.000806267 - 0.517872785 Hartree
302 RY(1)H39 s(100.00%) 0.001232195 - 0.574563074 Hartree
303 RY(1)H40 s(100.00%) 0.001146749 - 0.528332076 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 304 1.999993812 - -10.357747631 Hartree
2 CR(1)C2 305 1.999993882 - -10.336099643 Hartree
3 CR(1)C3 306 1.999993932 - -10.320292200 Hartree
4 CR(1)C4 307 1.999993914 - -10.337022310 Hartree
5 CR(1)C5 308 1.999992635 - -10.372274482 Hartree
6 CR(1)C6 309 1.999994710 - -10.453618977 Hartree
7 CR(1)C7 310 1.999993187 - -10.432738574 Hartree
8 CR(1)C8 311 1.999993819 - -10.345343974 Hartree
9 CR(1)C9 312 1.999993662 - -10.323661894 Hartree
10 CR(1)C10 313 1.999993779 - -10.326991613 Hartree
11 CR(1)C11 314 1.999993936 - -10.298904228 Hartree
12 CR(1)C14 315 1.999993985 - -10.284145954 Hartree
13 CR(1)C17 316 1.999993985 - -10.282468790 Hartree
14 CR(1)C18 317 1.999993991 - -10.295550647 Hartree
15 CR(1)Br28 318 2.000000000 - -475.172344436 Hartree
16 CR(2)Br28 319 1.999999898 - -50.523554773 Hartree
17 CR(3)Br28 320 1.999804970 - -28.206479660 Hartree
18 CR(4)Br28 321 1.999999909 - -22.591336627 Hartree
19 CR(5)Br28 322 1.999984034 - -40.689483109 Hartree
20 CR(6)Br28 323 1.999999788 - -22.598648838 Hartree
21 CR(7)Br28 324 1.999973125 - -40.692579208 Hartree
22 CR(8)Br28 325 1.999999786 - -22.599213769 Hartree
23 CR(9)Br28 326 1.999980359 - -40.692836915 Hartree
24 CR(10)Br28 327 1.999996214 - -2.827319997 Hartree
25 CR(11)Br28 328 1.999996846 - -2.827842935 Hartree
26 CR(12)Br28 329 1.999991782 - -2.834441685 Hartree
27 CR(13)Br28 330 1.999994533 - -2.827338617 Hartree
28 CR(14)Br28 331 1.999995035 - -2.832380763 Hartree
29 CR(1)C29 332 1.999994153 - -10.321816424 Hartree
30 LP(1)Br28 333 1.996330828 - -0.871373824 Hartree
31 LP(2)Br28 334 1.980404146 - -0.457488340 Hartree
32 BD(1)C1-C2 335, 336 1.940711205 - -0.655785210 Hartree
33 BD(1)C1-C6 337, 338 1.981758598 - -0.737994269 Hartree
34 BD(1)C1-H39 339, 340 1.958357519 - -0.625294388 Hartree
35 BD(1)C1-H40 341, 342 1.981773860 - -0.629389934 Hartree
36 BD(1)C2-C3 343, 344 1.983177998 - -0.651756204 Hartree
37 BD(1)C2-H37 345, 346 1.983552499 - -0.605603158 Hartree
38 BD(1)C2-H38 347, 348 1.975391727 - -0.601097767 Hartree
39 BD(1)C3-C4 349, 350 1.985403068 - -0.655379449 Hartree
40 BD(1)C3-H35 351, 352 1.981210492 - -0.593646897 Hartree
41 BD(1)C3-H36 353, 354 1.969474421 - -0.588401088 Hartree
42 BD(1)C4-C5 355, 356 1.911924805 - -0.631379708 Hartree
43 BD(1)C4-H33 357, 358 1.982616929 - -0.604758684 Hartree
44 BD(1)C4-H34 359, 360 1.971893269 - -0.601896172 Hartree
45 BD(1)C5-C6 361, 362 1.974554690 - -0.732978162 Hartree
46 BD(1)C5-C10 363, 364 1.970723944 - -0.639707467 Hartree
47 BD(1)C5-C29 365, 366 1.947842092 - -0.651946209 Hartree
48 BD(1)C6-C7 367, 368 1.981919105 - -0.787015785 Hartree
49 BD(1)C6-Br28 369, 370 1.880773572 - -0.501543159 Hartree
50 BD(1)C7-C8 371, 372 1.984123702 - -0.727082204 Hartree
51 BD(1)C7-H27 373, 374 1.980535935 - -0.684562342 Hartree
52 BD(1)C7-Br28 375, 376 1.930033434 - -0.613349170 Hartree
53 BD(1)C8-C9 377, 378 1.976661874 - -0.652647910 Hartree
54 BD(1)C8-H25 379, 380 1.947522523 - -0.612132667 Hartree
55 BD(1)C8-H26 381, 382 1.972937274 - -0.613375540 Hartree
56 BD(1)C9-C10 383, 384 1.973460446 - -0.633658908 Hartree
57 BD(1)C9-C18 385, 386 1.974105357 - -0.622529544 Hartree
58 BD(1)C9-H24 387, 388 1.970814836 - -0.586656773 Hartree
59 BD(1)C10-C11 389, 390 1.977977263 - -0.625167013 Hartree
60 BD(1)C10-H23 391, 392 1.971372029 - -0.582712582 Hartree
61 BD(1)C11-H12 393, 394 1.981259716 - -0.573484352 Hartree
62 BD(1)C11-H13 395, 396 1.981206242 - -0.571390037 Hartree
63 BD(1)C11-C14 397, 398 1.981912907 - -0.611172951 Hartree
64 BD(1)C14-H15 399, 400 1.980290341 - -0.554500409 Hartree
65 BD(1)C14-H16 401, 402 1.981666808 - -0.556117000 Hartree
66 BD(1)C14-C17 403, 404 1.984661221 - -0.604718301 Hartree
67 BD(1)C17-C18 405, 406 1.983902459 - -0.610750785 Hartree
68 BD(1)C17-H21 407, 408 1.981293319 - -0.554561799 Hartree
69 BD(1)C17-H22 409, 410 1.980067713 - -0.553160692 Hartree
70 BD(1)C18-H19 411, 412 1.981700712 - -0.567351807 Hartree
71 BD(1)C18-H20 413, 414 1.981104449 - -0.567157537 Hartree
72 BD(1)C29-H30 415, 416 1.988888922 - -0.608395972 Hartree
73 BD(1)C29-H31 417, 418 1.987076091 - -0.603434543 Hartree
74 BD(1)C29-H32 419, 420 1.985246074 - -0.601037972 Hartree
75 BD*(1)C1-C2 0.018307774 - 0.204494101 Hartree
76 BD*(1)C1-C6 0.021311482 - 0.231450812 Hartree
77 BD*(1)C1-H39 0.013474296 - 0.299965169 Hartree
78 BD*(1)C1-H40 0.010194081 - 0.307770012 Hartree
79 BD*(1)C2-C3 0.011853078 - 0.251984926 Hartree
80 BD*(1)C2-H37 0.013402827 - 0.316053950 Hartree
81 BD*(1)C2-H38 0.009017703 - 0.340153582 Hartree
82 BD*(1)C3-C4 0.012067615 - 0.258831505 Hartree
83 BD*(1)C3-H35 0.013976582 - 0.329015968 Hartree
84 BD*(1)C3-H36 0.009409439 - 0.340547516 Hartree
85 BD*(1)C4-C5 0.028975526 - 0.167540403 Hartree
86 BD*(1)C4-H33 0.012650020 - 0.311823320 Hartree
87 BD*(1)C4-H34 0.010773545 - 0.332918612 Hartree
88 BD*(1)C5-C6 0.035877901 - 0.232998424 Hartree
89 BD*(1)C5-C10 0.032171587 - 0.208003594 Hartree
90 BD*(1)C5-C29 0.018775072 - 0.204181723 Hartree
91 BD*(1)C6-C7 0.025899665 - 0.232476230 Hartree
92 BD*(1)C6-Br28 0.260399162 β -0.253975219 Hartree
93 BD*(1)C7-C8 0.019304204 β 0.243033170 Hartree
94 BD*(1)C7-H27 0.017073453 β 0.307956131 Hartree
95 BD*(1)C7-Br28 0.154818842 β -0.180326823 Hartree
96 BD*(1)C8-C9 0.018320480 β 0.247574690 Hartree
97 BD*(1)C8-H25 0.016455525 β 0.288009580 Hartree
98 BD*(1)C8-H26 0.011187504 β 0.316789158 Hartree
99 BD*(1)C9-C10 0.026664743 β 0.248465569 Hartree
100 BD*(1)C9-C18 0.018656157 β 0.264700799 Hartree
101 BD*(1)C9-H24 0.023946822 β 0.321147083 Hartree
102 BD*(1)C10-C11 0.018048874 β 0.258282548 Hartree
103 BD*(1)C10-H23 0.021181679 β 0.309671555 Hartree
104 BD*(1)C11-H12 0.010668375 β 0.347234771 Hartree
105 BD*(1)C11-H13 0.015047548 β 0.336898660 Hartree
106 BD*(1)C11-C14 0.012250160 β 0.285538463 Hartree
107 BD*(1)C14-H15 0.009361821 β 0.374385479 Hartree
108 BD*(1)C14-H16 0.014431984 β 0.352300135 Hartree
109 BD*(1)C14-C17 0.013346427 β 0.291568702 Hartree
110 BD*(1)C17-C18 0.012003315 β 0.289345717 Hartree
111 BD*(1)C17-H21 0.014261788 β 0.354183423 Hartree
112 BD*(1)C17-H22 0.009393501 β 0.376457553 Hartree
113 BD*(1)C18-H19 0.015332553 β 0.335282562 Hartree
114 BD*(1)C18-H20 0.010272807 β 0.354827580 Hartree
115 BD*(1)C29-H30 0.005815615 β 0.329271733 Hartree
116 BD*(1)C29-H31 0.006493887 β 0.324675992 Hartree
117 BD*(1)C29-H32 0.006213823 β 0.333780656 Hartree
118 RY(1)C1 421 0.005957013 β 0.887496152 Hartree
119 RY(2)C1 422 0.001435995 β 0.744176708 Hartree
120 RY(3)C1 423 0.000804740 β 0.975051336 Hartree
121 RY(4)C1 424 0.000514737 β 1.282406136 Hartree
122 RY(5)C1 425 0.000231666 β 1.783900186 Hartree
123 RY(6)C1 426 0.000169207 β 1.909969306 Hartree
124 RY(7)C1 427 0.000082483 β 2.022209681 Hartree
125 RY(8)C1 428 0.000026930 β 1.970503242 Hartree
126 RY(9)C1 429 0.000012571 β 2.068906355 Hartree
127 RY(10)C1 430 0.000004868 β 3.384688476 Hartree
128 RY(1)C2 431 0.004157424 β 0.993910409 Hartree
129 RY(2)C2 432 0.001394427 β 0.840538338 Hartree
130 RY(3)C2 433 0.000748034 β 0.722978986 Hartree
131 RY(4)C2 434 0.000315346 β 1.738691966 Hartree
132 RY(5)C2 435 0.000180004 β 1.762301591 Hartree
133 RY(6)C2 436 0.000090065 β 1.886710218 Hartree
134 RY(7)C2 437 0.000022608 β 1.972349746 Hartree
135 RY(8)C2 438 0.000013267 β 1.723427384 Hartree
136 RY(9)C2 439 0.000005905 β 2.273739843 Hartree
137 RY(10)C2 440 0.000001219 β 3.136881444 Hartree
138 RY(1)C3 441 0.003645287 β 0.993289492 Hartree
139 RY(2)C3 442 0.001520591 β 0.841432897 Hartree
140 RY(3)C3 443 0.000978476 β 0.625190086 Hartree
141 RY(4)C3 444 0.000255251 β 1.843730603 Hartree
142 RY(5)C3 445 0.000169105 β 1.834254714 Hartree
143 RY(6)C3 446 0.000072689 β 2.041560423 Hartree
144 RY(7)C3 447 0.000032021 β 1.879083761 Hartree
145 RY(8)C3 448 0.000010476 β 2.230421589 Hartree
146 RY(9)C3 449 0.000008859 β 1.700334020 Hartree
147 RY(10)C3 450 0.000001022 β 3.200953875 Hartree
148 RY(1)C4 451 0.004366138 β 1.002741286 Hartree
149 RY(2)C4 452 0.002134419 β 0.818360781 Hartree
150 RY(3)C4 453 0.001057990 β 1.223174636 Hartree
151 RY(4)C4 454 0.000677611 β 1.297542917 Hartree
152 RY(5)C4 455 0.000217260 β 1.836226858 Hartree
153 RY(6)C4 456 0.000080771 β 1.794437132 Hartree
154 RY(7)C4 457 0.000022175 β 1.865985004 Hartree
155 RY(8)C4 458 0.000013432 β 2.337078627 Hartree
156 RY(9)C4 459 0.000012154 β 1.866728646 Hartree
157 RY(10)C4 460 0.000002046 β 3.380325032 Hartree
158 RY(1)C5 461 0.005066530 β 0.989990683 Hartree
159 RY(2)C5 462 0.002667266 β 0.942493471 Hartree
160 RY(3)C5 463 0.002228156 β 0.943529294 Hartree
161 RY(4)C5 464 0.000560814 β 1.954752867 Hartree
162 RY(5)C5 465 0.000422407 β 1.822646991 Hartree
163 RY(6)C5 466 0.000363350 β 1.991037854 Hartree
164 RY(7)C5 467 0.000241706 β 2.093570164 Hartree
165 RY(8)C5 468 0.000184668 β 2.008721191 Hartree
166 RY(9)C5 469 0.000072586 β 2.048003009 Hartree
167 RY(10)C5 470 0.000015450 β 3.892434279 Hartree
168 RY(1)C6 471 0.010519722 β 0.715372758 Hartree
169 RY(2)C6 472 0.003832288 β 0.951966649 Hartree
170 RY(3)C6 473 0.003152167 β 1.038277852 Hartree
171 RY(4)C6 474 0.001355131 β 1.196464189 Hartree
172 RY(5)C6 475 0.000589520 β 1.708138474 Hartree
173 RY(6)C6 476 0.000504594 β 1.962057264 Hartree
174 RY(7)C6 477 0.000453794 β 1.856093955 Hartree
175 RY(8)C6 478 0.000256626 β 1.921530999 Hartree
176 RY(9)C6 479 0.000029650 β 2.087884324 Hartree
177 RY(10)C6 480 0.000008560 β 3.929536928 Hartree
178 RY(1)C7 481 0.005540648 β 0.834230410 Hartree
179 RY(2)C7 482 0.003666791 β 0.746908337 Hartree
180 RY(3)C7 483 0.002464369 β 0.829229788 Hartree
181 RY(4)C7 484 0.000765403 β 1.461550696 Hartree
182 RY(5)C7 485 0.000648601 β 1.548051910 Hartree
183 RY(6)C7 486 0.000356105 β 1.861540260 Hartree
184 RY(7)C7 487 0.000191303 β 1.861998645 Hartree
185 RY(8)C7 488 0.000082983 β 1.998223715 Hartree
186 RY(9)C7 489 0.000023285 β 1.806444490 Hartree
187 RY(10)C7 490 0.000006407 β 3.626210286 Hartree
188 RY(1)C8 491 0.004325931 β 0.928045424 Hartree
189 RY(2)C8 492 0.002919729 β 0.608404309 Hartree
190 RY(3)C8 493 0.001962781 β 0.881433225 Hartree
191 RY(4)C8 494 0.000389272 β 1.463970019 Hartree
192 RY(5)C8 495 0.000174409 β 1.801142025 Hartree
193 RY(6)C8 496 0.000118528 β 1.850610888 Hartree
194 RY(7)C8 497 0.000056028 β 2.363392839 Hartree
195 RY(8)C8 498 0.000031574 β 1.939814316 Hartree
196 RY(9)C8 499 0.000013055 β 2.050899346 Hartree
197 RY(10)C8 500 0.000006095 β 3.322839100 Hartree
198 RY(1)C9 501 0.004269622 β 1.025359799 Hartree
199 RY(2)C9 502 0.003345711 β 0.957711493 Hartree
200 RY(3)C9 503 0.001960184 β 0.857652124 Hartree
201 RY(4)C9 504 0.000416560 β 1.790937750 Hartree
202 RY(5)C9 505 0.000310946 β 1.939935315 Hartree
203 RY(6)C9 506 0.000245858 β 2.135281676 Hartree
204 RY(7)C9 507 0.000079638 β 1.918440710 Hartree
205 RY(8)C9 508 0.000059657 β 2.131199836 Hartree
206 RY(9)C9 509 0.000035819 β 1.706463476 Hartree
207 RY(10)C9 510 0.000008745 β 3.764123274 Hartree
208 RY(1)C10 511 0.005692545 β 1.055758906 Hartree
209 RY(2)C10 512 0.003184852 β 0.933280636 Hartree
210 RY(3)C10 513 0.002649442 β 1.053913795 Hartree
211 RY(4)C10 514 0.000687619 β 1.731815741 Hartree
212 RY(5)C10 515 0.000333414 β 1.907741074 Hartree
213 RY(6)C10 516 0.000291513 β 1.875061826 Hartree
214 RY(7)C10 517 0.000072899 β 2.052238294 Hartree
215 RY(8)C10 518 0.000040779 β 2.016559828 Hartree
216 RY(9)C10 519 0.000021398 β 2.084207055 Hartree
217 RY(10)C10 520 0.000008013 β 3.819517152 Hartree
218 RY(1)C11 521 0.004089457 β 1.023376697 Hartree
219 RY(2)C11 522 0.002215296 β 0.861141678 Hartree
220 RY(3)C11 523 0.000861899 β 0.999695531 Hartree
221 RY(4)C11 524 0.000362869 β 1.711916860 Hartree
222 RY(5)C11 525 0.000209244 β 1.849257972 Hartree
223 RY(6)C11 526 0.000090301 β 1.660762952 Hartree
224 RY(7)C11 527 0.000030739 β 1.990583894 Hartree
225 RY(8)C11 528 0.000015212 β 2.233728755 Hartree
226 RY(9)C11 529 0.000007127 β 2.343475294 Hartree
227 RY(10)C11 530 0.000002710 β 3.086027779 Hartree
228 RY(1)H12 531 0.001072845 β 0.616216943 Hartree
229 RY(1)H13 532 0.001654683 β 0.627363223 Hartree
230 RY(1)C14 533 0.003960540 β 1.036538658 Hartree
231 RY(2)C14 534 0.001406419 β 0.916440031 Hartree
232 RY(3)C14 535 0.000801817 β 0.708037105 Hartree
233 RY(4)C14 536 0.000282129 β 1.792963402 Hartree
234 RY(5)C14 537 0.000188490 β 1.816409204 Hartree
235 RY(6)C14 538 0.000086499 β 2.048760943 Hartree
236 RY(7)C14 539 0.000028857 β 2.032538156 Hartree
237 RY(8)C14 540 0.000008666 β 2.048020947 Hartree
238 RY(9)C14 541 0.000002581 β 2.108985811 Hartree
239 RY(10)C14 542 0.000000623 β 3.027741773 Hartree
240 RY(1)H15 543 0.000964223 β 0.562067705 Hartree
241 RY(1)H16 544 0.001584480 β 0.586091322 Hartree
242 RY(1)C17 545 0.003879645 β 1.032127229 Hartree
243 RY(2)C17 546 0.001416680 β 0.913137060 Hartree
244 RY(3)C17 547 0.000807896 β 0.694766654 Hartree
245 RY(4)C17 548 0.000264199 β 1.849606022 Hartree
246 RY(5)C17 549 0.000187927 β 1.812358461 Hartree
247 RY(6)C17 550 0.000084087 β 2.030007330 Hartree
248 RY(7)C17 551 0.000029292 β 1.980515486 Hartree
249 RY(8)C17 552 0.000007296 β 1.956382952 Hartree
250 RY(9)C17 553 0.000002683 β 2.243625085 Hartree
251 RY(10)C17 554 0.000000717 β 3.017681180 Hartree
252 RY(1)C18 555 0.004359123 β 1.028136993 Hartree
253 RY(2)C18 556 0.002257750 β 0.815917831 Hartree
254 RY(3)C18 557 0.000864637 β 0.926253374 Hartree
255 RY(4)C18 558 0.000359828 β 1.661992731 Hartree
256 RY(5)C18 559 0.000204797 β 1.823815865 Hartree
257 RY(6)C18 560 0.000087663 β 1.872784993 Hartree
258 RY(7)C18 561 0.000022371 β 2.119307091 Hartree
259 RY(8)C18 562 0.000014345 β 2.036736826 Hartree
260 RY(9)C18 563 0.000003323 β 1.956795843 Hartree
261 RY(10)C18 564 0.000001832 β 3.390902992 Hartree
262 RY(1)H19 565 0.001691280 β 0.589716872 Hartree
263 RY(1)H20 566 0.001136464 β 0.562850543 Hartree
264 RY(1)H21 567 0.001562912 β 0.585790822 Hartree
265 RY(1)H22 568 0.000951416 β 0.564096253 Hartree
266 RY(1)H23 569 0.002415825 β 0.640170099 Hartree
267 RY(1)H24 570 0.002232629 β 0.590824937 Hartree
268 RY(1)H25 571 0.001523218 β 0.551685257 Hartree
269 RY(1)H26 572 0.001233657 β 0.525564490 Hartree
270 RY(1)H27 573 0.001349456 β 0.435543507 Hartree
271 RY(1)Br28 574 0.001963644 β 0.462723764 Hartree
272 RY(2)Br28 575 0.001028996 β 0.481029056 Hartree
273 RY(3)Br28 576 0.000863671 β 0.401691578 Hartree
274 RY(4)Br28 577 0.000244802 β 1.093557336 Hartree
275 RY(5)Br28 578 0.000193245 β 0.632723484 Hartree
276 RY(6)Br28 579 0.000144982 β 2.263883022 Hartree
277 RY(7)Br28 580 0.000054346 β 0.393475989 Hartree
278 RY(8)Br28 581 0.000036953 β 5.990767213 Hartree
279 RY(9)Br28 582 0.000021316 β 0.693519077 Hartree
280 RY(10)Br28 583 0.000006701 β 0.670277683 Hartree
281 RY(11)Br28 584 0.000001697 β 48.072811718 Hartree
282 RY(12)Br28 585 0.000000236 β 28.200318757 Hartree
283 RY(1)C29 586 0.002550652 β 0.771185913 Hartree
284 RY(2)C29 587 0.002152413 β 0.775306260 Hartree
285 RY(3)C29 588 0.000768502 β 1.070268653 Hartree
286 RY(4)C29 589 0.000115108 β 0.971239614 Hartree
287 RY(5)C29 590 0.000054147 β 1.880477737 Hartree
288 RY(6)C29 591 0.000032123 β 1.784738962 Hartree
289 RY(7)C29 592 0.000016536 β 1.877818418 Hartree
290 RY(8)C29 593 0.000010510 β 1.874341632 Hartree
291 RY(9)C29 594 0.000006524 β 2.110859492 Hartree
292 RY(10)C29 595 0.000001943 β 3.669624046 Hartree
293 RY(1)H30 596 0.000599418 β 0.618746835 Hartree
294 RY(1)H31 597 0.000717707 β 0.589203408 Hartree
295 RY(1)H32 598 0.000574886 β 0.604751315 Hartree
296 RY(1)H33 599 0.001440770 β 0.576650300 Hartree
297 RY(1)H34 600 0.000943245 β 0.578830708 Hartree
298 RY(1)H35 601 0.001234088 β 0.578599027 Hartree
299 RY(1)H36 602 0.000917743 β 0.535305644 Hartree
300 RY(1)H37 603 0.001478145 β 0.532145203 Hartree
301 RY(1)H38 604 0.000806267 β 0.517872785 Hartree
302 RY(1)H39 605 0.001232195 β 0.574563074 Hartree
303 RY(1)H40 606 0.001146749 β 0.528332076 Hartree

Quote

"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL