WebMO Job Summary

556300: C15H24Br(+1) cholesterol core bromonium from below, 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 -3157.51278497 Hartree
Dipole Moment 3.7482 Debye
Server batch (569363)
CPU time 1659.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.6013064 0.02005742253
b 0.3605915 0.01202803774
c 0.2831046 0.00944335297

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -483.10224 Ha
2 - 2 - -62.06303 Ha
3 - 2 - -56.58288 Ha
4 - 2 - -56.57931 Ha
5 - 2 - -56.57828 Ha
6 - 2 - -10.45091 Ha
7 - 2 - -10.43646 Ha
8 - 2 - -10.36874 Ha
9 - 2 - -10.3581 Ha
10 - 2 - -10.34887 Ha
11 - 2 - -10.33283 Ha
12 - 2 - -10.32712 Ha
13 - 2 - -10.32623 Ha
14 - 2 - -10.32605 Ha
15 - 2 - -10.32331 Ha
16 - 2 - -10.31467 Ha
17 - 2 - -10.2993 Ha
18 - 2 - -10.2965 Ha
19 - 2 - -10.28519 Ha
20 - 2 - -10.28299 Ha
21 - 2 - -8.77216 Ha
22 - 2 - -6.7259 Ha
23 - 2 - -6.71413 Ha
24 - 2 - -6.71066 Ha
25 - 2 - -2.84148 Ha
26 - 2 - -2.83899 Ha
27 - 2 - -2.8362 Ha
28 - 2 - -2.82684 Ha
29 - 2 - -2.82666 Ha
30 - 2 - -1.06253 Ha
31 - 2 - -0.97951 Ha
32 - 2 - -0.96756 Ha
33 - 2 - -0.92147 Ha
34 - 2 - -0.91361 Ha
35 - 2 - -0.89663 Ha
36 - 2 - -0.8571 Ha
37 - 2 - -0.85238 Ha
38 - 2 - -0.83242 Ha
39 - 2 - -0.78915 Ha
40 - 2 - -0.77259 Ha
41 - 2 - -0.74961 Ha
42 - 2 - -0.72077 Ha
43 - 2 - -0.7028 Ha
44 - 2 - -0.67713 Ha
45 - 2 - -0.6653 Ha
46 - 2 - -0.64526 Ha
47 - 2 - -0.62919 Ha
48 - 2 - -0.61603 Ha
49 - 2 - -0.59812 Ha
50 - 2 - -0.58671 Ha
51 - 2 - -0.58111 Ha
52 - 2 - -0.57473 Ha
53 - 2 - -0.56699 Ha
54 - 2 - -0.5546 Ha
55 - 2 - -0.54802 Ha
56 - 2 - -0.54559 Ha
57 - 2 - -0.53825 Ha
58 - 2 - -0.52724 Ha
59 - 2 - -0.51923 Ha
60 - 2 - -0.50938 Ha
61 - 2 - -0.50148 Ha
62 - 2 - -0.49516 Ha
63 - 2 - -0.48979 Ha
64 - 2 - -0.48534 Ha
65 - 2 - -0.47438 Ha
66 - 2 - -0.4693 Ha
67 - 2 - -0.46119 Ha
68 - 2 - -0.45884 Ha
69 - 2 - -0.45675 Ha
70 - 2 - -0.45104 Ha
71 - 2 - -0.44364 Ha
72 - 2 - -0.42937 Ha
73 - 2 - -0.41681 Ha
74 - 2 - -0.41212 Ha
75 - 0 - -0.25558 Ha
76 - 0 - -0.193 Ha
77 - 0 - -0.06888 Ha
78 - 0 - -0.04806 Ha
79 - 0 - -0.03771 Ha
80 - 0 - -0.02346 Ha
81 - 0 - -0.01771 Ha
82 - 0 - -0.01399 Ha
83 - 0 - -0.0056 Ha
84 - 0 - 0.00262 Ha
85 - 0 - 0.00322 Ha
86 - 0 - 0.00793 Ha
87 - 0 - 0.01109 Ha
88 - 0 - 0.01946 Ha
89 - 0 - 0.02629 Ha
90 - 0 - 0.03257 Ha
91 - 0 - 0.04 Ha
92 - 0 - 0.04299 Ha
93 - 0 - 0.0454 Ha
94 - 0 - 0.04858 Ha
95 - 0 - 0.05283 Ha
96 - 0 - 0.05744 Ha
97 - 0 - 0.06303 Ha
98 - 0 - 0.06567 Ha
99 - 0 - 0.07274 Ha
100 - 0 - 0.08085 Ha
101 - 0 - 0.08703 Ha
102 - 0 - 0.09363 Ha
103 - 0 - 0.09731 Ha
104 - 0 - 0.10212 Ha
105 - 0 - 0.11056 Ha
106 - 0 - 0.11503 Ha
107 - 0 - 0.12503 Ha
108 - 0 - 0.13228 Ha
109 - 0 - 0.1401 Ha
110 - 0 - 0.14451 Ha
111 - 0 - 0.15375 Ha
112 - 0 - 0.16122 Ha
113 - 0 - 0.16339 Ha
114 - 0 - 0.17844 Ha
115 - 0 - 0.17972 Ha
116 - 0 - 0.19563 Ha
117 - 0 - 0.21392 Ha
118 - 0 - 0.2324 Ha
119 - 0 - 0.25537 Ha
120 - 0 - 0.26075 Ha
121 - 0 - 0.27287 Ha
122 - 0 - 0.29789 Ha
123 - 0 - 0.3255 Ha
124 - 0 - 0.33478 Ha
125 - 0 - 0.34608 Ha
126 - 0 - 0.35739 Ha
127 - 0 - 0.3694 Ha
128 - 0 - 0.37933 Ha
129 - 0 - 0.39303 Ha
130 - 0 - 0.3994 Ha
131 - 0 - 0.41235 Ha
132 - 0 - 0.42322 Ha
133 - 0 - 0.43341 Ha
134 - 0 - 0.44322 Ha
135 - 0 - 0.45844 Ha
136 - 0 - 0.46788 Ha
137 - 0 - 0.47459 Ha
138 - 0 - 0.47639 Ha
139 - 0 - 0.48778 Ha
140 - 0 - 0.51729 Ha
141 - 0 - 0.52461 Ha
142 - 0 - 0.52593 Ha
143 - 0 - 0.53138 Ha
144 - 0 - 0.53934 Ha
145 - 0 - 0.54731 Ha
146 - 0 - 0.56078 Ha
147 - 0 - 0.57013 Ha
148 - 0 - 0.58514 Ha
149 - 0 - 0.58649 Ha
150 - 0 - 0.59193 Ha
151 - 0 - 0.60983 Ha
152 - 0 - 0.62197 Ha
153 - 0 - 0.63311 Ha
154 - 0 - 0.64918 Ha
155 - 0 - 0.66964 Ha
156 - 0 - 0.67032 Ha
157 - 0 - 0.67708 Ha
158 - 0 - 0.69463 Ha
159 - 0 - 0.70252 Ha
160 - 0 - 0.71526 Ha
161 - 0 - 0.71869 Ha
162 - 0 - 0.72283 Ha
163 - 0 - 0.73498 Ha
164 - 0 - 0.74098 Ha
165 - 0 - 0.74537 Ha
166 - 0 - 0.74975 Ha
167 - 0 - 0.76462 Ha
168 - 0 - 0.76736 Ha
169 - 0 - 0.77786 Ha
170 - 0 - 0.78374 Ha
171 - 0 - 0.79007 Ha
172 - 0 - 0.79365 Ha
173 - 0 - 0.80103 Ha
174 - 0 - 0.80954 Ha
175 - 0 - 0.81501 Ha
176 - 0 - 0.81869 Ha
177 - 0 - 0.824 Ha
178 - 0 - 0.83294 Ha
179 - 0 - 0.83779 Ha
180 - 0 - 0.84533 Ha
181 - 0 - 0.85711 Ha
182 - 0 - 0.86394 Ha
183 - 0 - 0.87171 Ha
184 - 0 - 0.87752 Ha
185 - 0 - 0.88205 Ha
186 - 0 - 0.90163 Ha
187 - 0 - 0.9176 Ha
188 - 0 - 0.92471 Ha
189 - 0 - 0.96661 Ha
190 - 0 - 0.97804 Ha
191 - 0 - 1.00885 Ha
192 - 0 - 1.03147 Ha
193 - 0 - 1.04177 Ha
194 - 0 - 1.07436 Ha
195 - 0 - 1.09115 Ha
196 - 0 - 1.10864 Ha
197 - 0 - 1.12141 Ha
198 - 0 - 1.16048 Ha
199 - 0 - 1.18319 Ha
200 - 0 - 1.19465 Ha
201 - 0 - 1.23621 Ha
202 - 0 - 1.2774 Ha
203 - 0 - 1.30118 Ha
204 - 0 - 1.31006 Ha
205 - 0 - 1.36691 Ha
206 - 0 - 1.37724 Ha
207 - 0 - 1.41036 Ha
208 - 0 - 1.41798 Ha
209 - 0 - 1.44717 Ha
210 - 0 - 1.46826 Ha
211 - 0 - 1.46959 Ha
212 - 0 - 1.50386 Ha
213 - 0 - 1.51207 Ha
214 - 0 - 1.54115 Ha
215 - 0 - 1.56761 Ha
216 - 0 - 1.57787 Ha
217 - 0 - 1.59594 Ha
218 - 0 - 1.62394 Ha
219 - 0 - 1.62631 Ha
220 - 0 - 1.64216 Ha
221 - 0 - 1.66172 Ha
222 - 0 - 1.6743 Ha
223 - 0 - 1.68232 Ha
224 - 0 - 1.6955 Ha
225 - 0 - 1.71305 Ha
226 - 0 - 1.73755 Ha
227 - 0 - 1.74677 Ha
228 - 0 - 1.76103 Ha
229 - 0 - 1.76468 Ha
230 - 0 - 1.78518 Ha
231 - 0 - 1.79754 Ha
232 - 0 - 1.80603 Ha
233 - 0 - 1.81475 Ha
234 - 0 - 1.82678 Ha
235 - 0 - 1.83698 Ha
236 - 0 - 1.85861 Ha
237 - 0 - 1.86663 Ha
238 - 0 - 1.8903 Ha
239 - 0 - 1.89826 Ha
240 - 0 - 1.90574 Ha
241 - 0 - 1.91725 Ha
242 - 0 - 1.92077 Ha
243 - 0 - 1.93508 Ha
244 - 0 - 1.96758 Ha
245 - 0 - 1.97447 Ha
246 - 0 - 1.98872 Ha
247 - 0 - 1.99912 Ha
248 - 0 - 2.02352 Ha
249 - 0 - 2.03317 Ha
250 - 0 - 2.05267 Ha
251 - 0 - 2.10116 Ha
252 - 0 - 2.12292 Ha
253 - 0 - 2.13761 Ha
254 - 0 - 2.15087 Ha
255 - 0 - 2.1655 Ha
256 - 0 - 2.17472 Ha
257 - 0 - 2.2009 Ha
258 - 0 - 2.20579 Ha
259 - 0 - 2.22381 Ha
260 - 0 - 2.23622 Ha
261 - 0 - 2.24989 Ha
262 - 0 - 2.26239 Ha
263 - 0 - 2.26904 Ha
264 - 0 - 2.27553 Ha
265 - 0 - 2.28947 Ha
266 - 0 - 2.2951 Ha
267 - 0 - 2.31624 Ha
268 - 0 - 2.32483 Ha
269 - 0 - 2.35224 Ha
270 - 0 - 2.36909 Ha
271 - 0 - 2.443 Ha
272 - 0 - 2.45322 Ha
273 - 0 - 2.47026 Ha
274 - 0 - 2.49846 Ha
275 - 0 - 2.50125 Ha
276 - 0 - 2.53545 Ha
277 - 0 - 2.56469 Ha
278 - 0 - 2.58031 Ha
279 - 0 - 2.59953 Ha
280 - 0 - 2.63131 Ha
281 - 0 - 2.66446 Ha
282 - 0 - 2.6708 Ha
283 - 0 - 2.7269 Ha
284 - 0 - 2.75728 Ha
285 - 0 - 2.81373 Ha
286 - 0 - 2.83664 Ha
287 - 0 - 3.95325 Ha
288 - 0 - 4.03291 Ha
289 - 0 - 4.06559 Ha
290 - 0 - 4.10601 Ha
291 - 0 - 4.13545 Ha
292 - 0 - 4.16587 Ha
293 - 0 - 4.24372 Ha
294 - 0 - 4.26978 Ha
295 - 0 - 4.33962 Ha
296 - 0 - 4.41813 Ha
297 - 0 - 4.44174 Ha
298 - 0 - 4.45501 Ha
299 - 0 - 4.47974 Ha
300 - 0 - 4.56187 Ha
301 - 0 - 4.66226 Ha
302 - 0 - 8.53476 Ha
303 - 0 - 74.75363 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.51278  
2 C -0.45757  
3 C -0.47340  
4 C -0.45670  
5 C -0.09835  
6 C 0.23038  
7 C -0.19763  
8 C -0.49703  
9 C -0.26173  
10 C -0.25785  
11 C -0.46032  
12 H 0.25051  
13 H 0.23278  
14 C -0.46019  
15 H 0.26051  
16 H 0.23505  
17 C -0.46533  
18 C -0.45775  
19 H 0.23363  
20 H 0.25396  
21 H 0.23650  
22 H 0.26109  
23 H 0.25300  
24 H 0.25187  
25 H 0.28659  
26 H 0.28923  
27 H 0.30732  
28 Br 0.23449  
29 C -0.66764  
30 H 0.25187  
31 H 0.24788  
32 H 0.27454  
33 H 0.25125  
34 H 0.26780  
35 H 0.24207  
36 H 0.27506  
37 H 0.24868  
38 H 0.27316  
39 H 0.29700  
40 H 0.27810  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993810 - -10.358053722 Hartree
2 C1 Val(2s) 1.036379347 - -0.327788341 Hartree
3 C1 Ryd(3s) 0.000865589 - 1.366505115 Hartree
4 C1 Ryd(4s) 0.000043553 - 4.164952785 Hartree
5 C1 Val(2p) 1.049547514 - -0.224002888 Hartree
6 C1 Ryd(3p) 0.002629777 - 0.501705300 Hartree
7 C1 Val(2p) 1.237340249 - -0.255902183 Hartree
8 C1 Ryd(3p) 0.006506739 - 0.741071566 Hartree
9 C1 Val(2p) 1.173885913 - -0.247054176 Hartree
10 C1 Ryd(3p) 0.001265446 - 0.510380509 Hartree
11 C1 Ryd(3d) 0.000711543 - 1.994091605 Hartree
12 C1 Ryd(3d) 0.000337761 - 1.832440809 Hartree
13 C1 Ryd(3d) 0.001240726 - 1.999039109 Hartree
14 C1 Ryd(3d) 0.000986908 - 1.977713087 Hartree
15 C1 Ryd(3d) 0.001042438 - 1.945085335 Hartree
16 C2 Cor(1s) 1.999993973 - -10.326191279 Hartree
17 C2 Val(2s) 1.043996181 - -0.302017643 Hartree
18 C2 Ryd(3s) 0.000527757 - 1.368251474 Hartree
19 C2 Ryd(4s) 0.000039549 - 4.138079603 Hartree
20 C2 Val(2p) 1.185620025 - -0.209373278 Hartree
21 C2 Ryd(3p) 0.003697547 - 0.631732302 Hartree
22 C2 Val(2p) 1.100725641 - -0.194682611 Hartree
23 C2 Ryd(3p) 0.002532643 - 0.585621640 Hartree
24 C2 Val(2p) 1.113873931 - -0.201557751 Hartree
25 C2 Ryd(3p) 0.002512222 - 0.593895242 Hartree
26 C2 Ryd(3d) 0.000722635 - 2.012014525 Hartree
27 C2 Ryd(3d) 0.000556782 - 1.905981348 Hartree
28 C2 Ryd(3d) 0.001290217 - 2.075106183 Hartree
29 C2 Ryd(3d) 0.000866922 - 1.911810365 Hartree
30 C2 Ryd(3d) 0.000614481 - 1.910012268 Hartree
31 C3 Cor(1s) 1.999994012 - -10.314634487 Hartree
32 C3 Val(2s) 1.038033590 - -0.289580552 Hartree
33 C3 Ryd(3s) 0.000528794 - 1.374992015 Hartree
34 C3 Ryd(4s) 0.000039538 - 4.162627218 Hartree
35 C3 Val(2p) 1.039269867 - -0.173377213 Hartree
36 C3 Ryd(3p) 0.002000502 - 0.544713832 Hartree
37 C3 Val(2p) 1.132671610 - -0.190643327 Hartree
38 C3 Ryd(3p) 0.001790481 - 0.546213503 Hartree
39 C3 Val(2p) 1.250750964 - -0.213260373 Hartree
40 C3 Ryd(3p) 0.004284614 - 0.764314820 Hartree
41 C3 Ryd(3d) 0.000664541 - 2.013395019 Hartree
42 C3 Ryd(3d) 0.000530184 - 1.866080759 Hartree
43 C3 Ryd(3d) 0.001472284 - 2.056316691 Hartree
44 C3 Ryd(3d) 0.000644967 - 1.992614162 Hartree
45 C3 Ryd(3d) 0.000727073 - 1.936110784 Hartree
46 C4 Cor(1s) 1.999993941 - -10.323266316 Hartree
47 C4 Val(2s) 1.029694853 - -0.293051165 Hartree
48 C4 Ryd(3s) 0.000835734 - 1.438439154 Hartree
49 C4 Ryd(4s) 0.000033426 - 4.142148771 Hartree
50 C4 Val(2p) 1.087119918 - -0.190662817 Hartree
51 C4 Ryd(3p) 0.002374650 - 0.669804563 Hartree
52 C4 Val(2p) 1.201434579 - -0.213727548 Hartree
53 C4 Ryd(3p) 0.004424147 - 0.765021864 Hartree
54 C4 Val(2p) 1.124027211 - -0.204715884 Hartree
55 C4 Ryd(3p) 0.002619719 - 0.586200675 Hartree
56 C4 Ryd(3d) 0.001040809 - 2.014436640 Hartree
57 C4 Ryd(3d) 0.000448211 - 1.902230583 Hartree
58 C4 Ryd(3d) 0.001216991 - 2.025569105 Hartree
59 C4 Ryd(3d) 0.000616983 - 1.992054671 Hartree
60 C4 Ryd(3d) 0.000816361 - 2.007432581 Hartree
61 C5 Cor(1s) 1.999992707 - -10.368672038 Hartree
62 C5 Val(2s) 0.911105403 - -0.275593478 Hartree
63 C5 Ryd(3s) 0.000532297 - 1.984603564 Hartree
64 C5 Ryd(4s) 0.000024974 - 4.012362844 Hartree
65 C5 Val(2p) 1.067259690 - -0.220353736 Hartree
66 C5 Ryd(3p) 0.003955338 - 0.872116160 Hartree
67 C5 Val(2p) 1.041397797 - -0.223457420 Hartree
68 C5 Ryd(3p) 0.003797441 - 0.824765081 Hartree
69 C5 Val(2p) 1.063587573 - -0.226413504 Hartree
70 C5 Ryd(3p) 0.002780339 - 0.815991562 Hartree
71 C5 Ryd(3d) 0.001065458 - 2.171123376 Hartree
72 C5 Ryd(3d) 0.000751888 - 1.997817499 Hartree
73 C5 Ryd(3d) 0.000727181 - 2.128382645 Hartree
74 C5 Ryd(3d) 0.000423029 - 1.990302305 Hartree
75 C5 Ryd(3d) 0.000952569 - 1.988752233 Hartree
76 C6 Cor(1s) 1.999994414 - -10.450859822 Hartree
77 C6 Val(2s) 0.951527214 - -0.344512863 Hartree
78 C6 Ryd(3s) 0.002813611 - 1.110046918 Hartree
79 C6 Ryd(4s) 0.000039265 - 4.206472322 Hartree
80 C6 Val(2p) 1.091160846 - -0.249787025 Hartree
81 C6 Ryd(3p) 0.003998121 - 0.862530677 Hartree
82 C6 Val(2p) 0.976650085 - -0.258201794 Hartree
83 C6 Ryd(3p) 0.004604407 - 0.843667007 Hartree
84 C6 Val(2p) 0.728931209 - -0.308023855 Hartree
85 C6 Ryd(3p) 0.004863469 - 0.650192091 Hartree
86 C6 Ryd(3d) 0.001040251 - 2.122472799 Hartree
87 C6 Ryd(3d) 0.000665881 - 1.808588167 Hartree
88 C6 Ryd(3d) 0.001496419 - 1.867446231 Hartree
89 C6 Ryd(3d) 0.001249951 - 2.082409274 Hartree
90 C6 Ryd(3d) 0.000586062 - 1.920887611 Hartree
91 C7 Cor(1s) 1.999993332 - -10.436411017 Hartree
92 C7 Val(2s) 1.037176814 - -0.386673607 Hartree
93 C7 Ryd(3s) 0.002503814 - 1.132592074 Hartree
94 C7 Ryd(4s) 0.000037622 - 4.127548439 Hartree
95 C7 Val(2p) 1.161755730 - -0.272758954 Hartree
96 C7 Ryd(3p) 0.005289255 - 0.682937256 Hartree
97 C7 Val(2p) 1.074106340 - -0.284317355 Hartree
98 C7 Ryd(3p) 0.003807649 - 0.524411706 Hartree
99 C7 Val(2p) 0.902726569 - -0.323764326 Hartree
100 C7 Ryd(3p) 0.004001967 - 0.629183471 Hartree
101 C7 Ryd(3d) 0.001186028 - 1.951989399 Hartree
102 C7 Ryd(3d) 0.001483773 - 1.827473850 Hartree
103 C7 Ryd(3d) 0.000909731 - 1.828622681 Hartree
104 C7 Ryd(3d) 0.000921422 - 2.036708008 Hartree
105 C7 Ryd(3d) 0.001729655 - 1.820971149 Hartree
106 C8 Cor(1s) 1.999993939 - -10.348825004 Hartree
107 C8 Val(2s) 1.034894775 - -0.319819931 Hartree
108 C8 Ryd(3s) 0.001000465 - 1.369351713 Hartree
109 C8 Ryd(4s) 0.000039824 - 4.159698138 Hartree
110 C8 Val(2p) 1.004770679 - -0.204844729 Hartree
111 C8 Ryd(3p) 0.002473869 - 0.560002632 Hartree
112 C8 Val(2p) 1.204303268 - -0.234350320 Hartree
113 C8 Ryd(3p) 0.003116514 - 0.564945116 Hartree
114 C8 Val(2p) 1.237449380 - -0.248398697 Hartree
115 C8 Ryd(3p) 0.004880377 - 0.671580460 Hartree
116 C8 Ryd(3d) 0.000463822 - 1.967537664 Hartree
117 C8 Ryd(3d) 0.000236952 - 1.833771436 Hartree
118 C8 Ryd(3d) 0.000632833 - 1.870773165 Hartree
119 C8 Ryd(3d) 0.001240612 - 2.073343485 Hartree
120 C8 Ryd(3d) 0.001531982 - 2.057953948 Hartree
121 C9 Cor(1s) 1.999993597 - -10.326009924 Hartree
122 C9 Val(2s) 0.966676562 - -0.266753552 Hartree
123 C9 Ryd(3s) 0.001089349 - 1.638953399 Hartree
124 C9 Ryd(4s) 0.000034486 - 4.185636089 Hartree
125 C9 Val(2p) 1.060059829 - -0.184812159 Hartree
126 C9 Ryd(3p) 0.002991003 - 0.774169428 Hartree
127 C9 Val(2p) 1.081843410 - -0.189125339 Hartree
128 C9 Ryd(3p) 0.002958893 - 0.805236970 Hartree
129 C9 Val(2p) 1.138899246 - -0.196934981 Hartree
130 C9 Ryd(3p) 0.003289438 - 0.771607712 Hartree
131 C9 Ryd(3d) 0.000900844 - 2.152558585 Hartree
132 C9 Ryd(3d) 0.000665706 - 2.029772697 Hartree
133 C9 Ryd(3d) 0.001292944 - 2.129805879 Hartree
134 C9 Ryd(3d) 0.000466230 - 1.910319741 Hartree
135 C9 Ryd(3d) 0.000572415 - 1.934682305 Hartree
136 C10 Cor(1s) 1.999993654 - -10.327058274 Hartree
137 C10 Val(2s) 0.957945743 - -0.265418203 Hartree
138 C10 Ryd(3s) 0.001194937 - 1.631569212 Hartree
139 C10 Ryd(4s) 0.000033409 - 4.198916345 Hartree
140 C10 Val(2p) 1.026158128 - -0.182663534 Hartree
141 C10 Ryd(3p) 0.002967409 - 0.826160296 Hartree
142 C10 Val(2p) 1.107066880 - -0.199546666 Hartree
143 C10 Ryd(3p) 0.003613315 - 0.816200558 Hartree
144 C10 Val(2p) 1.150857014 - -0.205518374 Hartree
145 C10 Ryd(3p) 0.004035556 - 0.853904697 Hartree
146 C10 Ryd(3d) 0.000773243 - 2.170486772 Hartree
147 C10 Ryd(3d) 0.000605637 - 2.007840984 Hartree
148 C10 Ryd(3d) 0.001373897 - 2.114719766 Hartree
149 C10 Ryd(3d) 0.000585414 - 1.957860983 Hartree
150 C10 Ryd(3d) 0.000647214 - 1.951264204 Hartree
151 C11 Cor(1s) 1.999993945 - -10.299258729 Hartree
152 C11 Val(2s) 1.028888604 - -0.268986220 Hartree
153 C11 Ryd(3s) 0.000693174 - 1.457106146 Hartree
154 C11 Ryd(4s) 0.000036772 - 4.187094551 Hartree
155 C11 Val(2p) 1.070992854 - -0.166191635 Hartree
156 C11 Ryd(3p) 0.002357419 - 0.675732807 Hartree
157 C11 Val(2p) 1.130358658 - -0.177392767 Hartree
158 C11 Ryd(3p) 0.002009939 - 0.567833938 Hartree
159 C11 Val(2p) 1.217086189 - -0.193209145 Hartree
160 C11 Ryd(3p) 0.003794696 - 0.800313575 Hartree
161 C11 Ryd(3d) 0.000946500 - 2.133723722 Hartree
162 C11 Ryd(3d) 0.000741846 - 1.975076093 Hartree
163 C11 Ryd(3d) 0.001531866 - 2.106805111 Hartree
164 C11 Ryd(3d) 0.000345969 - 1.902986755 Hartree
165 C11 Ryd(3d) 0.000542445 - 1.897555274 Hartree
166 H12 Val(1s) 0.748429338 - 0.002745065 Hartree
167 H12 Ryd(2s) 0.001063128 - 0.617727064 Hartree
168 H13 Val(1s) 0.765657183 - -0.013548192 Hartree
169 H13 Ryd(2s) 0.001563955 - 0.632200064 Hartree
170 C14 Cor(1s) 1.999993986 - -10.285138249 Hartree
171 C14 Val(2s) 1.038922838 - -0.260353348 Hartree
172 C14 Ryd(3s) 0.000554204 - 1.428888163 Hartree
173 C14 Ryd(4s) 0.000040321 - 4.192419912 Hartree
174 C14 Val(2p) 1.094157397 - -0.154889440 Hartree
175 C14 Ryd(3p) 0.002844091 - 0.646506669 Hartree
176 C14 Val(2p) 1.165576321 - -0.166924894 Hartree
177 C14 Ryd(3p) 0.003580900 - 0.713733673 Hartree
178 C14 Val(2p) 1.148914655 - -0.164057003 Hartree
179 C14 Ryd(3p) 0.001534004 - 0.566889182 Hartree
180 C14 Ryd(3d) 0.001172109 - 2.107239138 Hartree
181 C14 Ryd(3d) 0.000636029 - 1.980887456 Hartree
182 C14 Ryd(3d) 0.001177295 - 2.096427950 Hartree
183 C14 Ryd(3d) 0.000378686 - 1.865497545 Hartree
184 C14 Ryd(3d) 0.000703720 - 1.948290454 Hartree
185 H15 Val(1s) 0.738531828 - 0.024852767 Hartree
186 H15 Ryd(2s) 0.000961572 - 0.562158954 Hartree
187 H16 Val(1s) 0.763391136 - 0.002595421 Hartree
188 H16 Ryd(2s) 0.001563057 - 0.587348768 Hartree
189 C17 Cor(1s) 1.999993980 - -10.282949248 Hartree
190 C17 Val(2s) 1.038313825 - -0.258256758 Hartree
191 C17 Ryd(3s) 0.000544139 - 1.417576246 Hartree
192 C17 Ryd(4s) 0.000041432 - 4.198362087 Hartree
193 C17 Val(2p) 1.153675399 - -0.162159060 Hartree
194 C17 Ryd(3p) 0.002715859 - 0.619060782 Hartree
195 C17 Val(2p) 1.102900129 - -0.154312031 Hartree
196 C17 Ryd(3p) 0.002609028 - 0.633951576 Hartree
197 C17 Val(2p) 1.157793021 - -0.164285844 Hartree
198 C17 Ryd(3p) 0.002689242 - 0.667440437 Hartree
199 C17 Ryd(3d) 0.001076711 - 2.142070689 Hartree
200 C17 Ryd(3d) 0.000840646 - 2.017899547 Hartree
201 C17 Ryd(3d) 0.001188740 - 2.107345723 Hartree
202 C17 Ryd(3d) 0.000377850 - 1.853425034 Hartree
203 C17 Ryd(3d) 0.000567140 - 1.881855721 Hartree
204 C18 Cor(1s) 1.999994096 - -10.296455701 Hartree
205 C18 Val(2s) 1.034331156 - -0.268972290 Hartree
206 C18 Ryd(3s) 0.000656441 - 1.425214503 Hartree
207 C18 Ryd(4s) 0.000039485 - 4.189198898 Hartree
208 C18 Val(2p) 1.051300486 - -0.160141982 Hartree
209 C18 Ryd(3p) 0.002435834 - 0.621174862 Hartree
210 C18 Val(2p) 1.147984587 - -0.176273581 Hartree
211 C18 Ryd(3p) 0.001914318 - 0.585402463 Hartree
212 C18 Val(2p) 1.211055956 - -0.189331442 Hartree
213 C18 Ryd(3p) 0.003900924 - 0.769367459 Hartree
214 C18 Ryd(3d) 0.000882970 - 2.126471383 Hartree
215 C18 Ryd(3d) 0.000763797 - 1.972822139 Hartree
216 C18 Ryd(3d) 0.001582948 - 2.105718873 Hartree
217 C18 Ryd(3d) 0.000442683 - 1.901960316 Hartree
218 C18 Ryd(3d) 0.000465215 - 1.892423675 Hartree
219 H19 Val(1s) 0.764679821 - -0.012651663 Hartree
220 H19 Ryd(2s) 0.001689978 - 0.589550667 Hartree
221 H20 Val(1s) 0.744904130 - 0.005214826 Hartree
222 H20 Ryd(2s) 0.001139827 - 0.562471387 Hartree
223 H21 Val(1s) 0.761954492 - 0.004782236 Hartree
224 H21 Ryd(2s) 0.001550100 - 0.587933520 Hartree
225 H22 Val(1s) 0.737958182 - 0.026288263 Hartree
226 H22 Ryd(2s) 0.000951947 - 0.564248493 Hartree
227 H23 Val(1s) 0.744674006 - -0.028302462 Hartree
228 H23 Ryd(2s) 0.002330143 - 0.635668170 Hartree
229 H24 Val(1s) 0.746110535 - -0.017351843 Hartree
230 H24 Ryd(2s) 0.002016989 - 0.611998902 Hartree
231 H25 Val(1s) 0.712001321 - -0.031877240 Hartree
232 H25 Ryd(2s) 0.001406910 - 0.555136980 Hartree
233 H26 Val(1s) 0.709700482 - -0.039283926 Hartree
234 H26 Ryd(2s) 0.001070123 - 0.528143170 Hartree
235 H27 Val(1s) 0.691393071 - -0.039640118 Hartree
236 H27 Ryd(2s) 0.001286847 - 0.435057661 Hartree
237 Br28 Cor(1s) 2.000000000 - -475.142585919 Hartree
238 Br28 Cor(2s) 1.999999886 - -50.450840176 Hartree
239 Br28 Cor(3s) 1.999793411 - -28.323990190 Hartree
240 Br28 Val(4s) 1.911239316 - -0.893635317 Hartree
241 Br28 Ryd(5s) 0.000980843 - 0.495141194 Hartree
242 Br28 Ryd(6s) 0.000046714 - 7.438088164 Hartree
243 Br28 Ryd(8s) 0.000008027 - 41.687248228 Hartree
244 Br28 Ryd(7s) 0.000000564 - 35.389130433 Hartree
245 Br28 Cor(3p) 1.999999895 - -22.508721824 Hartree
246 Br28 Cor(2p) 1.999982845 - -40.781030641 Hartree
247 Br28 Val(4p) 1.917238320 - -0.457598439 Hartree
248 Br28 Ryd(5p) 0.000760200 - 0.496898561 Hartree
249 Br28 Cor(3p) 1.999999851 - -22.512768196 Hartree
250 Br28 Cor(2p) 1.999978140 - -40.782740932 Hartree
251 Br28 Val(4p) 1.661917407 - -0.447793946 Hartree
252 Br28 Ryd(5p) 0.000743547 - 0.533920574 Hartree
253 Br28 Cor(3p) 1.999999717 - -22.518754828 Hartree
254 Br28 Cor(2p) 1.999976751 - -40.785272640 Hartree
255 Br28 Val(4p) 1.261937592 - -0.423512539 Hartree
256 Br28 Ryd(5p) 0.001340490 - 0.516037715 Hartree
257 Br28 Cor(3d) 1.999996174 - -2.829232182 Hartree
258 Br28 Ryd(4d) 0.000677427 - 0.467692907 Hartree
259 Br28 Cor(3d) 1.999995645 - -2.834612043 Hartree
260 Br28 Ryd(4d) 0.001742955 - 0.583360887 Hartree
261 Br28 Cor(3d) 1.999993105 - -2.838246752 Hartree
262 Br28 Ryd(4d) 0.003206782 - 0.696319727 Hartree
263 Br28 Cor(3d) 1.999996633 - -2.829235801 Hartree
264 Br28 Ryd(4d) 0.000776394 - 0.570197193 Hartree
265 Br28 Cor(3d) 1.999992946 - -2.838846716 Hartree
266 Br28 Ryd(4d) 0.003187952 - 0.718623298 Hartree
267 C29 Cor(1s) 1.999994064 - -10.332788500 Hartree
268 C29 Val(2s) 1.105177654 - -0.336585565 Hartree
269 C29 Ryd(3s) 0.000729102 - 1.296552674 Hartree
270 C29 Ryd(4s) 0.000016434 - 4.031961713 Hartree
271 C29 Val(2p) 1.268937001 - -0.239663533 Hartree
272 C29 Ryd(3p) 0.002159805 - 0.624688898 Hartree
273 C29 Val(2p) 1.173066338 - -0.229692155 Hartree
274 C29 Ryd(3p) 0.002469538 - 0.577015715 Hartree
275 C29 Val(2p) 1.108712706 - -0.215037973 Hartree
276 C29 Ryd(3p) 0.002032481 - 0.512599539 Hartree
277 C29 Ryd(3d) 0.001404035 - 2.040591202 Hartree
278 C29 Ryd(3d) 0.000506668 - 1.849559259 Hartree
279 C29 Ryd(3d) 0.001199477 - 2.031617501 Hartree
280 C29 Ryd(3d) 0.000443549 - 1.778298572 Hartree
281 C29 Ryd(3d) 0.000790318 - 1.939181486 Hartree
282 H30 Val(1s) 0.747548152 - -0.029113772 Hartree
283 H30 Ryd(2s) 0.000586161 - 0.614651615 Hartree
284 H31 Val(1s) 0.751472585 - -0.038472221 Hartree
285 H31 Ryd(2s) 0.000652304 - 0.581351689 Hartree
286 H32 Val(1s) 0.724906869 - -0.016730027 Hartree
287 H32 Ryd(2s) 0.000556322 - 0.598198091 Hartree
288 H33 Val(1s) 0.747337501 - -0.024969070 Hartree
289 H33 Ryd(2s) 0.001415221 - 0.575142357 Hartree
290 H34 Val(1s) 0.731303925 - -0.008177700 Hartree
291 H34 Ryd(2s) 0.000896985 - 0.601272703 Hartree
292 H35 Val(1s) 0.756677625 - -0.018068524 Hartree
293 H35 Ryd(2s) 0.001253673 - 0.592161778 Hartree
294 H36 Val(1s) 0.724024511 - 0.002968541 Hartree
295 H36 Ryd(2s) 0.000916918 - 0.540333166 Hartree
296 H37 Val(1s) 0.749824208 - -0.025089882 Hartree
297 H37 Ryd(2s) 0.001495898 - 0.561789599 Hartree
298 H38 Val(1s) 0.725997124 - -0.002855800 Hartree
299 H38 Ryd(2s) 0.000845036 - 0.526461875 Hartree
300 H39 Val(1s) 0.701790697 - -0.055673515 Hartree
301 H39 Ryd(2s) 0.001214183 - 0.571131449 Hartree
302 H40 Val(1s) 0.720710082 - -0.037756974 Hartree
303 H40 Ryd(2s) 0.001192099 - 0.525396859 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993810 - -10.358053722 Hartree
2 CR(1)C2 s(100.00%) 1.999993973 - -10.326191279 Hartree
3 CR(1)C3 s(100.00%) 1.999994012 - -10.314634487 Hartree
4 CR(1)C4 s(100.00%) 1.999993941 - -10.323266316 Hartree
5 CR(1)C5 s(100.00%) 1.999992707 - -10.368672038 Hartree
6 CR(1)C6 s(100.00%) 1.999994414 - -10.450859822 Hartree
7 CR(1)C7 s(100.00%) 1.999993332 - -10.436411017 Hartree
8 CR(1)C8 s(100.00%) 1.999993939 - -10.348825004 Hartree
9 CR(1)C9 s(100.00%) 1.999993597 - -10.326009924 Hartree
10 CR(1)C10 s(100.00%) 1.999993654 - -10.327058274 Hartree
11 CR(1)C11 s(100.00%) 1.999993945 - -10.299258729 Hartree
12 CR(1)C14 s(100.00%) 1.999993986 - -10.285138249 Hartree
13 CR(1)C17 s(100.00%) 1.999993980 - -10.282949248 Hartree
14 CR(1)C18 s(100.00%) 1.999994096 - -10.296455701 Hartree
15 CR(1)Br28 s(100.00%) 2.000000000 - -475.142585919 Hartree
16 CR(2)Br28 s(100.00%) 1.999999886 - -50.450840176 Hartree
17 CR(3)Br28 s(100.00%) 1.999793411 - -28.323990190 Hartree
18 CR(4)Br28 s(0.00%)p1.00(100.00%) 1.999999895 - -22.508721824 Hartree
19 CR(5)Br28 s(0.00%)p1.00(100.00%) 1.999982845 - -40.781030641 Hartree
20 CR(6)Br28 s(0.00%)p1.00(100.00%) 1.999999851 - -22.512768196 Hartree
21 CR(7)Br28 s(0.00%)p1.00(100.00%) 1.999978140 - -40.782740932 Hartree
22 CR(8)Br28 s(0.00%)p1.00(100.00%) 1.999999717 - -22.518754828 Hartree
23 CR(9)Br28 s(0.00%)p1.00(100.00%) 1.999976751 - -40.785272640 Hartree
24 CR(10)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996174 - -2.829232182 Hartree
25 CR(11)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999995645 - -2.834612043 Hartree
26 CR(12)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999993105 - -2.838246752 Hartree
27 CR(13)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996633 - -2.829235801 Hartree
28 CR(14)Br28 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999992946 - -2.838846716 Hartree
29 CR(1)C29 s(100.00%) 1.999994064 - -10.332788500 Hartree
30 LP(1)Br28 s(91.31%)p0.10(8.69%)d0.00(0.00%) 1.996136767 - -0.873102804 Hartree
31 LP(2)Br28 s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.980540282 - -0.461130860 Hartree
32 BD(1)C1(C2) 1s(27.95%)p2.58(72.01%)d0.00(0.04%) 1.049249140 - -0.236975819 Hartree
33 BD(1)C2(C1) 2s(25.01%)p3.00(74.93%)d0.00(0.06%) 0.933001109 - -0.196023299 Hartree
34 BD(1)C1(C6) 1s(26.35%)p2.79(73.57%)d0.00(0.08%) 0.942410360 - -0.222378589 Hartree
35 BD(1)C6(C1) 6s(33.29%)p2.00(66.65%)d0.00(0.05%) 1.061510560 - -0.278847365 Hartree
36 BD(1)C1(H39) 1s(21.38%)p3.67(78.52%)d0.00(0.09%) 1.242805537 - -0.291281113 Hartree
37 BD(1)H39(C1) 39s(100.00%) 0.701784660 - -0.053950541 Hartree
38 BD(1)C1(H40) 1s(24.27%)p3.12(75.65%)d0.00(0.08%) 1.269441822 - -0.286080481 Hartree
39 BD(1)H40(C1) 40s(100.00%) 0.720706884 - -0.036526030 Hartree
40 BD(1)C2(C3) 2s(27.68%)p2.61(72.27%)d0.00(0.05%) 1.010162696 - -0.197771081 Hartree
41 BD(1)C3(C2) 3s(26.73%)p2.74(73.22%)d0.00(0.05%) 0.987370130 - -0.188746225 Hartree
42 BD(1)C2(H37) 2s(23.13%)p3.32(76.78%)d0.00(0.09%) 1.244853993 - -0.249635811 Hartree
43 BD(1)H37(C2) 37s(100.00%) 0.749817980 - -0.023393643 Hartree
44 BD(1)C2(H38) 2s(24.11%)p3.14(75.81%)d0.00(0.08%) 1.262355419 - -0.247323774 Hartree
45 BD(1)H38(C2) 38s(100.00%) 0.725995870 - -0.002077177 Hartree
46 BD(1)C3(C4) 3s(26.72%)p2.74(73.23%)d0.00(0.05%) 0.981395994 - -0.185156963 Hartree
47 BD(1)C4(C3) 4s(27.75%)p2.60(72.21%)d0.00(0.05%) 1.015326842 - -0.197992524 Hartree
48 BD(1)C3(H35) 3s(23.01%)p3.34(76.91%)d0.00(0.09%) 1.238024501 - -0.238763799 Hartree
49 BD(1)H35(C3) 35s(100.00%) 0.756673895 - -0.016764401 Hartree
50 BD(1)C3(H36) 3s(23.49%)p3.25(76.43%)d0.00(0.08%) 1.260009107 - -0.237560982 Hartree
51 BD(1)H36(C3) 36s(100.00%) 0.724023091 - 0.003799453 Hartree
52 BD(1)C4(C5) 4s(25.98%)p2.85(73.96%)d0.00(0.06%) 0.929468655 - -0.193805833 Hartree
53 BD(1)C5(C4) 5s(25.91%)p2.86(74.04%)d0.00(0.04%) 1.057000826 - -0.237423002 Hartree
54 BD(1)C4(H33) 4s(22.67%)p3.41(77.24%)d0.00(0.09%) 1.245445637 - -0.248484605 Hartree
55 BD(1)H33(C4) 33s(100.00%) 0.747333090 - -0.023546508 Hartree
56 BD(1)C4(H34) 4s(23.52%)p3.25(76.39%)d0.00(0.08%) 1.257516481 - -0.246595851 Hartree
57 BD(1)H34(C4) 34s(100.00%) 0.731302713 - -0.007409255 Hartree
58 BD(1)C5(C6) 5s(24.33%)p3.11(75.59%)d0.00(0.08%) 0.957382607 - -0.223369079 Hartree
59 BD(1)C6(C5) 6s(34.35%)p1.91(65.59%)d0.00(0.06%) 1.051835607 - -0.270369961 Hartree
60 BD(1)C5(C10) 5s(27.22%)p2.67(72.74%)d0.00(0.04%) 1.048739164 - -0.230304509 Hartree
61 BD(1)C10(C5) 10s(25.69%)p2.89(74.25%)d0.00(0.06%) 0.948532803 - -0.194410592 Hartree
62 BD(1)C5(C29) 5s(22.52%)p3.44(77.43%)d0.00(0.05%) 1.023624730 - -0.247538480 Hartree
63 BD(1)C29(C5) 29s(26.57%)p2.76(73.36%)d0.00(0.07%) 0.911394397 - -0.219183383 Hartree
64 BD(1)C6(C7) 6s(31.39%)p2.18(68.53%)d0.00(0.08%) 1.014678767 - -0.280025282 Hartree
65 BD(1)C7(C6) 7s(30.58%)p2.27(69.32%)d0.00(0.10%) 0.992471393 - -0.270763920 Hartree
66 BD(1)C6(Br28) 6s(1.27%)p77.47(98.57%)d0.13(0.16%) 0.621055553 - -0.317429717 Hartree
67 BD(1)Br28(C6) 28s(2.36%)p41.34(97.44%)d0.08(0.20%) 1.523692518 - -0.446099421 Hartree
68 BD(1)C7(C8) 7s(33.95%)p1.94(66.00%)d0.00(0.05%) 1.066639108 - -0.277878217 Hartree
69 BD(1)C8(C7) 8s(25.87%)p2.86(74.06%)d0.00(0.07%) 0.936528426 - -0.214460108 Hartree
70 BD(1)C7(H27) 7s(28.28%)p2.53(71.63%)d0.00(0.09%) 1.306086734 - -0.342758254 Hartree
71 BD(1)H27(C7) 27s(100.00%) 0.691380815 - -0.037206311 Hartree
72 BD(1)C7(Br28) 7s(7.32%)p12.65(92.52%)d0.02(0.16%) 0.819266411 - -0.361228937 Hartree
73 BD(1)Br28(C7) 28s(6.32%)p14.75(93.31%)d0.06(0.36%) 1.260527728 - -0.434628959 Hartree
74 BD(1)C8(C9) 8s(29.00%)p2.45(70.96%)d0.00(0.04%) 1.030280847 - -0.220159740 Hartree
75 BD(1)C9(C8) 9s(25.05%)p2.99(74.89%)d0.00(0.06%) 0.968375852 - -0.195197934 Hartree
76 BD(1)C8(H25) 8s(22.93%)p3.36(76.98%)d0.00(0.08%) 1.267802538 - -0.276939153 Hartree
77 BD(1)H25(C8) 25s(100.00%) 0.711995787 - -0.030228117 Hartree
78 BD(1)C8(H26) 8s(22.21%)p3.50(77.70%)d0.00(0.09%) 1.252140362 - -0.277182089 Hartree
79 BD(1)H26(C8) 26s(100.00%) 0.709698639 - -0.038336186 Hartree
80 BD(1)C9(C10) 9s(26.25%)p2.81(73.70%)d0.00(0.05%) 0.994799151 - -0.191944777 Hartree
81 BD(1)C10(C9) 10s(25.92%)p2.86(74.03%)d0.00(0.05%) 1.005768309 - -0.196643481 Hartree
82 BD(1)C9(C18) 9s(27.05%)p2.70(72.91%)d0.00(0.04%) 1.040976674 - -0.194664217 Hartree
83 BD(1)C18(C9) 18s(26.40%)p2.79(73.54%)d0.00(0.06%) 0.952227290 - -0.165179914 Hartree
84 BD(1)C9(H24) 9s(21.65%)p3.62(78.26%)d0.00(0.09%) 1.246880869 - -0.243674639 Hartree
85 BD(1)H24(C9) 24s(100.00%) 0.746100030 - -0.015148946 Hartree
86 BD(1)C10(C11) 10s(27.07%)p2.69(72.89%)d0.00(0.04%) 1.042445416 - -0.199942233 Hartree
87 BD(1)C11(C10) 11s(26.39%)p2.79(73.55%)d0.00(0.06%) 0.953524144 - -0.168298320 Hartree
88 BD(1)C10(H23) 10s(21.34%)p3.68(78.57%)d0.00(0.09%) 1.248637861 - -0.250477994 Hartree
89 BD(1)H23(C10) 23s(100.00%) 0.744655795 - -0.025395131 Hartree
90 BD(1)C11(H12) 11s(23.46%)p3.26(76.45%)d0.00(0.09%) 1.243293716 - -0.222216683 Hartree
91 BD(1)H12(C11) 12s(100.00%) 0.748428265 - 0.003451040 Hartree
92 BD(1)C11(H13) 11s(22.55%)p3.43(77.36%)d0.00(0.09%) 1.230962934 - -0.225909708 Hartree
93 BD(1)H13(C11) 13s(100.00%) 0.765651078 - -0.011902036 Hartree
94 BD(1)C11(C14) 11s(27.55%)p2.63(72.41%)d0.00(0.05%) 1.024744958 - -0.174096782 Hartree
95 BD(1)C14(C11) 14s(26.37%)p2.79(73.58%)d0.00(0.06%) 0.968797041 - -0.155308486 Hartree
96 BD(1)C14(H15) 14s(23.65%)p3.22(76.26%)d0.00(0.08%) 1.251139575 - -0.206731194 Hartree
97 BD(1)H15(C14) 15s(100.00%) 0.738530447 - 0.025659629 Hartree
98 BD(1)C14(H16) 14s(22.69%)p3.40(77.22%)d0.00(0.09%) 1.232591435 - -0.209366265 Hartree
99 BD(1)H16(C14) 16s(100.00%) 0.763385118 - 0.004236699 Hartree
100 BD(1)C14(C17) 14s(27.23%)p2.67(72.72%)d0.00(0.05%) 1.000958173 - -0.158200682 Hartree
101 BD(1)C17(C14) 17s(27.03%)p2.70(72.92%)d0.00(0.05%) 0.997506209 - -0.156183657 Hartree
102 BD(1)C17(C18) 17s(26.59%)p2.76(73.35%)d0.00(0.05%) 0.976514580 - -0.153012702 Hartree
103 BD(1)C18(C17) 18s(27.81%)p2.59(72.14%)d0.00(0.05%) 1.019515805 - -0.169688735 Hartree
104 BD(1)C17(H21) 17s(22.66%)p3.41(77.25%)d0.00(0.09%) 1.233304194 - -0.207682838 Hartree
105 BD(1)H21(C17) 21s(100.00%) 0.761948730 - 0.006390326 Hartree
106 BD(1)C17(H22) 17s(23.66%)p3.22(76.25%)d0.00(0.08%) 1.251310931 - -0.205265463 Hartree
107 BD(1)H22(C17) 22s(100.00%) 0.737956833 - 0.027086763 Hartree
108 BD(1)C18(H19) 18s(22.39%)p3.46(77.52%)d0.00(0.09%) 1.231764757 - -0.223198422 Hartree
109 BD(1)H19(C18) 19s(100.00%) 0.764672073 - -0.010801517 Hartree
110 BD(1)C18(H20) 18s(23.35%)p3.28(76.57%)d0.00(0.09%) 1.246556655 - -0.220366140 Hartree
111 BD(1)H20(C18) 20s(100.00%) 0.744902093 - 0.006183723 Hartree
112 BD(1)C29(H30) 29s(24.89%)p3.01(75.02%)d0.00(0.09%) 1.248559867 - -0.261675952 Hartree
113 BD(1)H30(C29) 30s(100.00%) 0.747548014 - -0.028859797 Hartree
114 BD(1)C29(H31) 29s(24.76%)p3.04(75.15%)d0.00(0.09%) 1.243571223 - -0.264936697 Hartree
115 BD(1)H31(C29) 31s(100.00%) 0.751472481 - -0.038254029 Hartree
116 BD(1)C29(H32) 29s(23.67%)p3.22(76.25%)d0.00(0.08%) 1.258307930 - -0.260522492 Hartree
117 BD(1)H32(C29) 32s(100.00%) 0.724906468 - -0.016289084 Hartree
118 RY(1)C1 s(0.44%)p99.99(95.99%)d8.04(3.57%) 0.005592736 - 0.844488416 Hartree
119 RY(2)C1 s(10.21%)p7.56(77.18%)d1.24(12.62%) 0.001467771 - 0.837774393 Hartree
120 RY(3)C1 s(3.64%)p21.39(77.83%)d5.09(18.53%) 0.000892482 - 0.822766204 Hartree
121 RY(4)C1 s(67.82%)p0.20(13.36%)d0.28(18.82%) 0.000447862 - 1.474672565 Hartree
122 RY(5)C1 s(5.40%)p1.63(8.82%)d15.88(85.78%) 0.000219105 - 1.812107950 Hartree
123 RY(6)C1 s(10.09%)p1.58(15.93%)d7.33(73.97%) 0.000144444 - 1.732897079 Hartree
124 RY(7)C1 s(6.72%)p0.71(4.79%)d13.16(88.49%) 0.000073949 - 2.022405208 Hartree
125 RY(8)C1 s(12.58%)p0.22(2.82%)d6.72(84.60%) 0.000014888 - 2.098241569 Hartree
126 RY(9)C1 s(3.38%)p0.41(1.38%)d28.17(95.24%) 0.000015493 - 1.849627718 Hartree
127 RY(10)C1 s(79.76%)p0.03(2.16%)d0.23(18.07%) 0.000007913 - 3.519972532 Hartree
128 RY(1)C2 s(2.32%)p39.34(91.14%)d2.82(6.54%) 0.004187216 - 0.971522914 Hartree
129 RY(2)C2 s(0.23%)p99.99(84.19%)d66.73(15.57%) 0.001594064 - 0.755771857 Hartree
130 RY(3)C2 s(2.69%)p30.61(82.34%)d5.56(14.97%) 0.000825729 - 0.765344294 Hartree
131 RY(4)C2 s(74.72%)p0.04(2.87%)d0.30(22.41%) 0.000284981 - 1.753700918 Hartree
132 RY(5)C2 s(10.18%)p0.33(3.32%)d8.49(86.50%) 0.000166292 - 1.763561108 Hartree
133 RY(6)C2 s(2.30%)p4.27(9.83%)d38.14(87.87%) 0.000100218 - 1.967061841 Hartree
134 RY(7)C2 s(1.95%)p4.00(7.81%)d46.21(90.24%) 0.000026720 - 1.844095097 Hartree
135 RY(8)C2 s(21.17%)p0.49(10.29%)d3.24(68.54%) 0.000011225 - 2.290674464 Hartree
136 RY(9)C2 s(15.29%)p0.28(4.27%)d5.26(80.44%) 0.000005507 - 1.736446179 Hartree
137 RY(10)C2 s(69.21%)p0.06(4.15%)d0.38(26.64%) 0.000001364 - 3.267448961 Hartree
138 RY(1)C3 s(2.34%)p38.70(90.47%)d3.08(7.19%) 0.003556702 - 0.980706960 Hartree
139 RY(2)C3 s(0.74%)p99.99(78.52%)d28.00(20.74%) 0.001550090 - 0.863376542 Hartree
140 RY(3)C3 s(0.85%)p99.99(92.13%)d8.31(7.02%) 0.000902441 - 0.650783443 Hartree
141 RY(4)C3 s(80.69%)p0.02(1.58%)d0.22(17.74%) 0.000284825 - 1.796309723 Hartree
142 RY(5)C3 s(0.95%)p1.18(1.13%)d99.99(97.92%) 0.000179361 - 1.780777883 Hartree
143 RY(6)C3 s(0.58%)p10.82(6.27%)d99.99(93.15%) 0.000089598 - 1.998359799 Hartree
144 RY(7)C3 s(19.91%)p0.82(16.27%)d3.21(63.82%) 0.000025927 - 2.168627967 Hartree
145 RY(8)C3 s(8.14%)p0.41(3.38%)d10.86(88.48%) 0.000012230 - 2.083353627 Hartree
146 RY(9)C3 s(29.10%)p0.24(6.85%)d2.20(64.06%) 0.000007088 - 1.822441867 Hartree
147 RY(10)C3 s(56.77%)p0.06(3.63%)d0.70(39.60%) 0.000001014 - 3.096007494 Hartree
148 RY(1)C4 s(0.78%)p99.99(93.39%)d7.47(5.83%) 0.004608346 - 0.985849188 Hartree
149 RY(2)C4 s(0.03%)p99.99(91.47%)d99.99(8.49%) 0.002371315 - 0.786197603 Hartree
150 RY(3)C4 s(16.56%)p4.32(71.48%)d0.72(11.96%) 0.001029232 - 0.957592808 Hartree
151 RY(4)C4 s(74.68%)p0.11(7.88%)d0.23(17.43%) 0.000612232 - 1.524068323 Hartree
152 RY(5)C4 s(1.47%)p0.47(0.68%)d66.71(97.85%) 0.000199816 - 1.836582181 Hartree
153 RY(6)C4 s(4.80%)p3.03(14.54%)d16.80(80.66%) 0.000065261 - 1.838671195 Hartree
154 RY(7)C4 s(1.75%)p2.35(4.11%)d53.75(94.14%) 0.000030424 - 1.954354185 Hartree
155 RY(8)C4 s(11.57%)p0.56(6.48%)d7.08(81.95%) 0.000012477 - 1.939023234 Hartree
156 RY(9)C4 s(32.79%)p0.22(7.24%)d1.83(59.97%) 0.000013080 - 2.608701220 Hartree
157 RY(10)C4 s(55.64%)p0.05(2.92%)d0.74(41.44%) 0.000003793 - 3.097020067 Hartree
158 RY(1)C5 s(0.16%)p99.99(95.18%)d29.20(4.66%) 0.004675620 - 1.037736421 Hartree
159 RY(2)C5 s(0.75%)p99.99(93.65%)d7.43(5.60%) 0.002743381 - 0.940015683 Hartree
160 RY(3)C5 s(0.08%)p99.99(90.33%)d99.99(9.59%) 0.002245044 - 0.967665858 Hartree
161 RY(4)C5 s(50.79%)p0.04(2.06%)d0.93(47.15%) 0.000572908 - 1.886670120 Hartree
162 RY(5)C5 s(0.08%)p8.85(0.70%)d99.99(99.22%) 0.000407425 - 1.874625697 Hartree
163 RY(6)C5 s(34.54%)p0.04(1.47%)d1.85(63.99%) 0.000382076 - 2.059885233 Hartree
164 RY(7)C5 s(8.69%)p0.44(3.84%)d10.06(87.46%) 0.000278674 - 2.101244265 Hartree
165 RY(8)C5 s(2.10%)p3.05(6.39%)d43.60(91.51%) 0.000213158 - 1.966599883 Hartree
166 RY(9)C5 s(3.42%)p1.90(6.51%)d26.35(90.07%) 0.000076047 - 2.051313176 Hartree
167 RY(10)C5 s(99.40%)p0.00(0.06%)d0.01(0.54%) 0.000019315 - 3.893277867 Hartree
168 RY(1)C6 s(12.39%)p6.56(81.23%)d0.52(6.38%) 0.009863477 - 0.738852584 Hartree
169 RY(2)C6 s(0.59%)p99.99(94.19%)d8.92(5.22%) 0.004055894 - 0.983594767 Hartree
170 RY(3)C6 s(10.70%)p7.81(83.56%)d0.54(5.74%) 0.003392297 - 1.017673890 Hartree
171 RY(4)C6 s(56.96%)p0.27(15.12%)d0.49(27.92%) 0.001292160 - 1.351118420 Hartree
172 RY(5)C6 s(4.88%)p1.17(5.70%)d18.32(89.42%) 0.000654744 - 1.642982588 Hartree
173 RY(6)C6 s(1.11%)p5.92(6.54%)d83.47(92.35%) 0.000493553 - 1.992513800 Hartree
174 RY(7)C6 s(12.90%)p0.39(4.97%)d6.37(82.13%) 0.000431907 - 1.759014959 Hartree
175 RY(8)C6 s(1.34%)p3.45(4.64%)d69.93(94.01%) 0.000318745 - 2.031847931 Hartree
176 RY(9)C6 s(13.40%)p0.35(4.68%)d6.11(81.92%) 0.000035504 - 2.129316993 Hartree
177 RY(10)C6 s(85.43%)p0.00(0.02%)d0.17(14.55%) 0.000008024 - 3.813943954 Hartree
178 RY(1)C7 s(0.01%)p99.99(94.43%)d99.99(5.56%) 0.005130082 - 0.823857796 Hartree
179 RY(2)C7 s(10.27%)p7.40(76.04%)d1.33(13.69%) 0.003713611 - 0.716840814 Hartree
180 RY(3)C7 s(0.15%)p99.99(76.43%)d99.99(23.42%) 0.002231744 - 0.888859529 Hartree
181 RY(4)C7 s(40.49%)p0.36(14.77%)d1.10(44.74%) 0.000733749 - 1.347655149 Hartree
182 RY(5)C7 s(15.06%)p0.61(9.17%)d5.03(75.77%) 0.000698595 - 1.570179251 Hartree
183 RY(6)C7 s(0.02%)p99.99(3.32%)d99.99(96.66%) 0.000338184 - 1.947078610 Hartree
184 RY(7)C7 s(29.83%)p0.42(12.40%)d1.94(57.76%) 0.000224744 - 1.643308902 Hartree
185 RY(8)C7 s(18.36%)p0.47(8.62%)d3.98(73.02%) 0.000074792 - 2.206648264 Hartree
186 RY(9)C7 s(0.71%)p6.82(4.87%)d99.99(94.42%) 0.000019628 - 1.800674511 Hartree
187 RY(10)C7 s(84.97%)p0.01(0.46%)d0.17(14.57%) 0.000007595 - 3.602450291 Hartree
188 RY(1)C8 s(2.17%)p43.54(94.37%)d1.60(3.46%) 0.004857971 - 0.809069098 Hartree
189 RY(2)C8 s(0.07%)p99.99(94.26%)d81.71(5.67%) 0.002899417 - 0.657945646 Hartree
190 RY(3)C8 s(5.44%)p15.25(82.89%)d2.15(11.68%) 0.001751906 - 0.769331149 Hartree
191 RY(4)C8 s(71.50%)p0.10(7.49%)d0.29(21.01%) 0.000368857 - 1.523066876 Hartree
192 RY(5)C8 s(16.30%)p0.22(3.62%)d4.91(80.08%) 0.000198791 - 1.667260919 Hartree
193 RY(6)C8 s(2.14%)p1.92(4.10%)d43.87(93.76%) 0.000111965 - 2.025930051 Hartree
194 RY(7)C8 s(19.96%)p0.07(1.46%)d3.94(78.58%) 0.000048553 - 2.442683858 Hartree
195 RY(8)C8 s(5.79%)p1.17(6.80%)d15.10(87.41%) 0.000031102 - 2.043315478 Hartree
196 RY(9)C8 s(8.68%)p0.59(5.11%)d9.93(86.22%) 0.000009595 - 1.831545271 Hartree
197 RY(10)C8 s(67.95%)p0.00(0.21%)d0.47(31.84%) 0.000005023 - 3.340136826 Hartree
198 RY(1)C9 s(5.65%)p15.40(87.05%)d1.29(7.29%) 0.004425118 - 1.076784812 Hartree
199 RY(2)C9 s(0.04%)p99.99(93.86%)d99.99(6.10%) 0.003092307 - 0.915383574 Hartree
200 RY(3)C9 s(6.64%)p12.98(86.12%)d1.09(7.24%) 0.001929180 - 0.929549937 Hartree
201 RY(4)C9 s(72.14%)p0.14(10.13%)d0.25(17.73%) 0.000431748 - 1.704894103 Hartree
202 RY(5)C9 s(3.52%)p0.32(1.13%)d27.11(95.35%) 0.000342141 - 1.929529051 Hartree
203 RY(6)C9 s(9.89%)p0.12(1.19%)d8.99(88.92%) 0.000299566 - 1.954412611 Hartree
204 RY(7)C9 s(2.47%)p2.69(6.63%)d36.88(90.90%) 0.000106934 - 1.933810728 Hartree
205 RY(8)C9 s(1.07%)p4.47(4.77%)d88.31(94.17%) 0.000041162 - 2.045910063 Hartree
206 RY(9)C9 s(8.61%)p1.02(8.81%)d9.59(82.58%) 0.000031052 - 1.987999813 Hartree
207 RY(10)C9 s(89.98%)p0.01(0.55%)d0.11(9.47%) 0.000008603 - 3.842323651 Hartree
208 RY(1)C10 s(3.67%)p24.73(90.71%)d1.53(5.62%) 0.005063243 - 1.083452293 Hartree
209 RY(2)C10 s(0.04%)p99.99(95.45%)d99.99(4.50%) 0.003371627 - 0.885976674 Hartree
210 RY(3)C10 s(5.56%)p15.40(85.60%)d1.59(8.84%) 0.002600562 - 1.026734909 Hartree
211 RY(4)C10 s(86.18%)p0.09(7.57%)d0.07(6.26%) 0.000606381 - 1.761066157 Hartree
212 RY(5)C10 s(0.25%)p6.25(1.57%)d99.99(98.18%) 0.000339775 - 1.923198415 Hartree
213 RY(6)C10 s(0.26%)p2.88(0.75%)d99.99(98.99%) 0.000290866 - 1.874980440 Hartree
214 RY(7)C10 s(2.83%)p1.22(3.45%)d33.16(93.72%) 0.000095272 - 2.038069905 Hartree
215 RY(8)C10 s(8.85%)p1.10(9.74%)d9.20(81.41%) 0.000062521 - 2.120054524 Hartree
216 RY(9)C10 s(4.45%)p1.01(4.51%)d20.47(91.04%) 0.000033552 - 1.954737826 Hartree
217 RY(10)C10 s(87.91%)p0.01(0.90%)d0.13(11.19%) 0.000009607 - 3.848980198 Hartree
218 RY(1)C11 s(1.47%)p61.84(90.82%)d5.25(7.71%) 0.004075113 - 1.045523936 Hartree
219 RY(2)C11 s(5.81%)p15.03(87.33%)d1.18(6.86%) 0.002065013 - 0.791453184 Hartree
220 RY(3)C11 s(0.04%)p99.99(75.89%)d99.99(24.07%) 0.000916812 - 0.936804210 Hartree
221 RY(4)C11 s(85.62%)p0.06(4.84%)d0.11(9.55%) 0.000379152 - 1.688245740 Hartree
222 RY(5)C11 s(0.00%)p1.00(0.40%)d99.99(99.60%) 0.000214890 - 1.814777247 Hartree
223 RY(6)C11 s(6.46%)p3.86(24.91%)d10.63(68.64%) 0.000095697 - 1.775866674 Hartree
224 RY(7)C11 s(4.16%)p1.34(5.58%)d21.70(90.26%) 0.000029902 - 1.996140672 Hartree
225 RY(8)C11 s(16.96%)p0.15(2.60%)d4.74(80.44%) 0.000013297 - 2.048504661 Hartree
226 RY(9)C11 s(35.80%)p0.09(3.21%)d1.70(60.99%) 0.000007958 - 2.688263330 Hartree
227 RY(10)C11 s(43.74%)p0.11(4.65%)d1.18(51.61%) 0.000003343 - 2.903390044 Hartree
228 RY(1)H12 s(100.00%) 0.001064201 - 0.617021088 Hartree
229 RY(1)H13 s(100.00%) 0.001570060 - 0.630553908 Hartree
230 RY(1)C14 s(2.15%)p42.06(90.28%)d3.53(7.57%) 0.003888026 - 1.032897457 Hartree
231 RY(2)C14 s(1.91%)p39.57(75.74%)d11.67(22.34%) 0.001437218 - 0.910173152 Hartree
232 RY(3)C14 s(0.02%)p99.99(89.74%)d99.99(10.23%) 0.000783017 - 0.715915389 Hartree
233 RY(4)C14 s(86.84%)p0.02(2.11%)d0.13(11.05%) 0.000279369 - 1.817750762 Hartree
234 RY(5)C14 s(0.02%)p65.49(1.03%)d99.99(98.96%) 0.000192273 - 1.811938309 Hartree
235 RY(6)C14 s(2.77%)p3.29(9.10%)d31.83(88.13%) 0.000086242 - 2.016653033 Hartree
236 RY(7)C14 s(16.42%)p1.06(17.39%)d4.03(66.19%) 0.000028230 - 2.037644524 Hartree
237 RY(8)C14 s(21.04%)p0.14(2.92%)d3.61(76.03%) 0.000008310 - 1.909684533 Hartree
238 RY(9)C14 s(9.19%)p0.71(6.53%)d9.17(84.27%) 0.000002884 - 2.136623890 Hartree
239 RY(10)C14 s(59.69%)p0.09(5.37%)d0.59(34.94%) 0.000000778 - 3.140881038 Hartree
240 RY(1)H15 s(100.00%) 0.000962953 - 0.561352092 Hartree
241 RY(1)H16 s(100.00%) 0.001569075 - 0.585707490 Hartree
242 RY(1)C17 s(2.19%)p41.20(90.30%)d3.43(7.51%) 0.003908249 - 1.029107252 Hartree
243 RY(2)C17 s(1.88%)p40.23(75.70%)d11.92(22.42%) 0.001420280 - 0.907904748 Hartree
244 RY(3)C17 s(0.04%)p99.99(90.85%)d99.99(9.11%) 0.000805564 - 0.698425853 Hartree
245 RY(4)C17 s(85.85%)p0.02(1.94%)d0.14(12.21%) 0.000256130 - 1.877451359 Hartree
246 RY(5)C17 s(0.01%)p70.79(0.99%)d99.99(98.99%) 0.000184373 - 1.803628888 Hartree
247 RY(6)C17 s(1.70%)p4.72(8.02%)d53.14(90.29%) 0.000084259 - 2.019196356 Hartree
248 RY(7)C17 s(13.68%)p1.29(17.61%)d5.02(68.71%) 0.000028395 - 1.980601370 Hartree
249 RY(8)C17 s(25.36%)p0.11(2.80%)d2.83(71.85%) 0.000006604 - 1.944836459 Hartree
250 RY(9)C17 s(10.44%)p0.67(6.98%)d7.91(82.58%) 0.000002675 - 2.155295904 Hartree
251 RY(10)C17 s(58.91%)p0.09(5.04%)d0.61(36.05%) 0.000000720 - 3.105670624 Hartree
252 RY(1)C18 s(1.33%)p68.71(91.10%)d5.71(7.57%) 0.004153277 - 1.024332090 Hartree
253 RY(2)C18 s(4.06%)p20.90(84.74%)d2.76(11.20%) 0.002093709 - 0.814487817 Hartree
254 RY(3)C18 s(0.23%)p99.99(76.38%)d99.99(23.40%) 0.000791338 - 0.921710600 Hartree
255 RY(4)C18 s(87.45%)p0.05(4.17%)d0.10(8.38%) 0.000324666 - 1.708358337 Hartree
256 RY(5)C18 s(1.15%)p0.44(0.51%)d85.55(98.34%) 0.000209471 - 1.834179616 Hartree
257 RY(6)C18 s(6.69%)p3.54(23.70%)d10.40(69.60%) 0.000080790 - 1.818424150 Hartree
258 RY(7)C18 s(16.41%)p0.49(8.07%)d4.60(75.52%) 0.000022490 - 2.093043998 Hartree
259 RY(8)C18 s(3.15%)p0.42(1.32%)d30.28(95.52%) 0.000011517 - 1.820394998 Hartree
260 RY(9)C18 s(18.38%)p0.31(5.65%)d4.13(75.97%) 0.000003259 - 2.342597794 Hartree
261 RY(10)C18 s(61.21%)p0.07(4.58%)d0.56(34.21%) 0.000001778 - 3.195939087 Hartree
262 RY(1)H19 s(100.00%) 0.001697726 - 0.587700521 Hartree
263 RY(1)H20 s(100.00%) 0.001141865 - 0.561502490 Hartree
264 RY(1)H21 s(100.00%) 0.001555862 - 0.586325430 Hartree
265 RY(1)H22 s(100.00%) 0.000953296 - 0.563449993 Hartree
266 RY(1)H23 s(100.00%) 0.002348354 - 0.632760839 Hartree
267 RY(1)H24 s(100.00%) 0.002027495 - 0.609796005 Hartree
268 RY(1)H25 s(100.00%) 0.001412443 - 0.553487857 Hartree
269 RY(1)H26 s(100.00%) 0.001071966 - 0.527195429 Hartree
270 RY(1)H27 s(100.00%) 0.001299102 - 0.432623854 Hartree
271 RY(1)Br28 s(20.42%)p1.61(32.90%)d2.29(46.69%) 0.002303465 - 0.452635533 Hartree
272 RY(2)Br28 s(0.11%)p99.99(37.31%)d99.99(62.58%) 0.000997232 - 0.431288456 Hartree
273 RY(3)Br28 s(10.52%)p4.59(48.26%)d3.92(41.23%) 0.000738989 - 0.472000212 Hartree
274 RY(4)Br28 s(0.88%)p3.69(3.25%)d99.99(95.87%) 0.000312844 - 0.526769799 Hartree
275 RY(5)Br28 s(26.72%)p0.58(15.61%)d2.16(57.66%) 0.000210806 - 1.934450850 Hartree
276 RY(6)Br28 s(0.31%)p18.60(5.68%)d99.99(94.01%) 0.000167377 - 0.762279978 Hartree
277 RY(7)Br28 s(38.33%)p1.40(53.71%)d0.21(7.97%) 0.000096125 - 0.503679116 Hartree
278 RY(8)Br28 s(95.83%)p0.03(3.00%)d0.01(1.17%) 0.000041743 - 7.370834068 Hartree
279 RY(9)Br28 s(0.77%)p64.84(50.05%)d63.70(49.17%) 0.000029032 - 0.808235367 Hartree
280 RY(10)Br28 s(7.89%)p6.28(49.59%)d5.39(42.52%) 0.000007622 - 0.633836727 Hartree
281 RY(11)Br28 s(98.29%)p0.01(1.21%)d0.01(0.50%) 0.000001755 - 49.538694410 Hartree
282 RY(12)Br28 s(99.95%)p0.00(0.04%)d0.00(0.01%) 0.000000244 - 26.150376164 Hartree
283 RY(1)C29 s(0.83%)p99.99(91.38%)d9.41(7.80%) 0.002418437 - 0.767331985 Hartree
284 RY(2)C29 s(1.87%)p47.83(89.61%)d4.55(8.52%) 0.002104617 - 0.776796208 Hartree
285 RY(3)C29 s(59.70%)p0.64(38.09%)d0.04(2.21%) 0.001033860 - 1.032370484 Hartree
286 RY(4)C29 s(35.22%)p1.67(58.73%)d0.17(6.05%) 0.000146525 - 0.923141311 Hartree
287 RY(5)C29 s(2.86%)p4.25(12.14%)d29.75(85.00%) 0.000048249 - 1.730662898 Hartree
288 RY(6)C29 s(0.21%)p30.89(6.57%)d99.99(93.22%) 0.000025423 - 1.897810286 Hartree
289 RY(7)C29 s(5.70%)p0.17(0.95%)d16.38(93.35%) 0.000013111 - 1.953375754 Hartree
290 RY(8)C29 s(0.37%)p2.26(0.84%)d99.99(98.78%) 0.000011416 - 1.878645576 Hartree
291 RY(9)C29 s(3.02%)p0.20(0.61%)d31.95(96.38%) 0.000008081 - 1.927251342 Hartree
292 RY(10)C29 s(90.34%)p0.01(1.29%)d0.09(8.37%) 0.000001969 - 3.780020010 Hartree
293 RY(1)H30 s(100.00%) 0.000586299 - 0.614397639 Hartree
294 RY(1)H31 s(100.00%) 0.000652408 - 0.581133498 Hartree
295 RY(1)H32 s(100.00%) 0.000556723 - 0.597757148 Hartree
296 RY(1)H33 s(100.00%) 0.001419632 - 0.573719795 Hartree
297 RY(1)H34 s(100.00%) 0.000898196 - 0.600504258 Hartree
298 RY(1)H35 s(100.00%) 0.001257403 - 0.590857655 Hartree
299 RY(1)H36 s(100.00%) 0.000918338 - 0.539502253 Hartree
300 RY(1)H37 s(100.00%) 0.001502126 - 0.560093361 Hartree
301 RY(1)H38 s(100.00%) 0.000846290 - 0.525683252 Hartree
302 RY(1)H39 s(100.00%) 0.001220221 - 0.569408474 Hartree
303 RY(1)H40 s(100.00%) 0.001195297 - 0.524165915 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999993810 - -10.358053722 Hartree
2 CR(1)C2 2 1.999993973 - -10.326191279 Hartree
3 CR(1)C3 3 1.999994012 - -10.314634487 Hartree
4 CR(1)C4 4 1.999993941 - -10.323266316 Hartree
5 CR(1)C5 5 1.999992707 - -10.368672038 Hartree
6 CR(1)C6 6 1.999994414 - -10.450859822 Hartree
7 CR(1)C7 7 1.999993332 - -10.436411017 Hartree
8 CR(1)C8 8 1.999993939 - -10.348825004 Hartree
9 CR(1)C9 9 1.999993597 - -10.326009924 Hartree
10 CR(1)C10 10 1.999993654 - -10.327058274 Hartree
11 CR(1)C11 11 1.999993945 - -10.299258729 Hartree
12 CR(1)C14 12 1.999993986 - -10.285138249 Hartree
13 CR(1)C17 13 1.999993980 - -10.282949248 Hartree
14 CR(1)C18 14 1.999994096 - -10.296455701 Hartree
15 CR(1)Br28 15 2.000000000 - -475.142585919 Hartree
16 CR(2)Br28 16 1.999999886 - -50.450840176 Hartree
17 CR(3)Br28 17 1.999793411 - -28.323990190 Hartree
18 CR(4)Br28 18 1.999999895 - -22.508721824 Hartree
19 CR(5)Br28 19 1.999982845 - -40.781030641 Hartree
20 CR(6)Br28 20 1.999999851 - -22.512768196 Hartree
21 CR(7)Br28 21 1.999978140 - -40.782740932 Hartree
22 CR(8)Br28 22 1.999999717 - -22.518754828 Hartree
23 CR(9)Br28 23 1.999976751 - -40.785272640 Hartree
24 CR(10)Br28 24 1.999996174 - -2.829232182 Hartree
25 CR(11)Br28 25 1.999995645 - -2.834612043 Hartree
26 CR(12)Br28 26 1.999993105 - -2.838246752 Hartree
27 CR(13)Br28 27 1.999996633 - -2.829235801 Hartree
28 CR(14)Br28 28 1.999992946 - -2.838846716 Hartree
29 CR(1)C29 29 1.999994064 - -10.332788500 Hartree
30 LP(1)Br28 30 1.996136767 - -0.873102804 Hartree
31 LP(2)Br28 31 1.980540282 - -0.461130860 Hartree
32 BD(1)C1-C2 32, 33 1.967820178 - -0.659032400 Hartree
33 BD(1)C1-C6 34, 35 1.980888215 - -0.739579845 Hartree
34 BD(1)C1-H39 36, 37 1.928411802 - -0.623551261 Hartree
35 BD(1)C1-H40 38, 39 1.979359966 - -0.628901086 Hartree
36 BD(1)C2-C3 40, 41 1.984941480 - -0.643489234 Hartree
37 BD(1)C2-H37 42, 43 1.980210341 - -0.595034489 Hartree
38 BD(1)C2-H38 44, 45 1.979509242 - -0.593828221 Hartree
39 BD(1)C3-C4 46, 47 1.984948296 - -0.641305009 Hartree
40 BD(1)C3-H35 48, 49 1.981051205 - -0.587141212 Hartree
41 BD(1)C3-H36 50, 51 1.974853803 - -0.582029589 Hartree
42 BD(1)C4-C5 52, 53 1.959371489 - -0.645930204 Hartree
43 BD(1)C4-H33 54, 55 1.979779845 - -0.592180092 Hartree
44 BD(1)C4-H34 56, 57 1.978837058 - -0.592613939 Hartree
45 BD(1)C5-C6 58, 59 1.972140659 - -0.730888437 Hartree
46 BD(1)C5-C10 60, 61 1.964916502 - -0.643992279 Hartree
47 BD(1)C5-C29 62, 63 1.912236787 - -0.643248522 Hartree
48 BD(1)C6-C7 64, 65 1.981773968 - -0.790842742 Hartree
49 BD(1)C6-Br28 66, 67 1.886136411 - -0.515183348 Hartree
50 BD(1)C7-C8 68, 69 1.984743967 - -0.729230687 Hartree
51 BD(1)C7-H27 70, 71 1.981452623 - -0.686548918 Hartree
52 BD(1)C7-Br28 72, 73 1.929178549 - -0.608075420 Hartree
53 BD(1)C8-C9 74, 75 1.979961121 - -0.650445730 Hartree
54 BD(1)C8-H25 76, 77 1.967731241 - -0.614778744 Hartree
55 BD(1)C8-H26 78, 79 1.951549874 - -0.614050559 Hartree
56 BD(1)C9-C10 80, 81 1.974501969 - -0.633029859 Hartree
57 BD(1)C9-C18 82, 83 1.975868634 - -0.623348604 Hartree
58 BD(1)C9-H24 84, 85 1.973274904 - -0.584594133 Hartree
59 BD(1)C10-C11 86, 87 1.976581065 - -0.625293943 Hartree
60 BD(1)C10-H23 88, 89 1.969109856 - -0.586950896 Hartree
61 BD(1)C11-H12 90, 91 1.981398925 - -0.573333527 Hartree
62 BD(1)C11-H13 92, 93 1.981046882 - -0.573113408 Hartree
63 BD(1)C11-C14 94, 95 1.981445329 - -0.610738559 Hartree
64 BD(1)C14-H15 96, 97 1.980369553 - -0.555248023 Hartree
65 BD(1)C14-H16 98, 99 1.981636177 - -0.556828634 Hartree
66 BD(1)C14-C17 100, 101 1.985047758 - -0.605712861 Hartree
67 BD(1)C17-C18 102, 103 1.983671046 - -0.611563349 Hartree
68 BD(1)C17-H21 104, 105 1.981100541 - -0.554911861 Hartree
69 BD(1)C17-H22 106, 107 1.979866918 - -0.553729441 Hartree
70 BD(1)C18-H19 108, 109 1.981216745 - -0.568312640 Hartree
71 BD(1)C18-H20 110, 111 1.981234907 - -0.568263791 Hartree
72 BD(1)C29-H30 112, 113 1.990094766 - -0.616437421 Hartree
73 BD(1)C29-H31 114, 115 1.990099293 - -0.617544241 Hartree
74 BD(1)C29-H32 116, 117 1.976155029 - -0.607177766 Hartree
75 BD*(1)C1-C2 0.014430071 - 0.226033282 Hartree
76 BD*(1)C1-C6 0.023032705 - 0.238353891 Hartree
77 BD*(1)C1-H39 0.016178395 - 0.278319608 Hartree
78 BD*(1)C1-H40 0.010788740 - 0.306294575 Hartree
79 BD*(1)C2-C3 0.012591347 - 0.256971927 Hartree
80 BD*(1)C2-H37 0.014461632 - 0.322005035 Hartree
81 BD*(1)C2-H38 0.008842047 - 0.344427269 Hartree
82 BD*(1)C3-C4 0.011774540 - 0.258155522 Hartree
83 BD*(1)C3-H35 0.013647191 - 0.331613012 Hartree
84 BD*(1)C3-H36 0.009178395 - 0.348268061 Hartree
85 BD*(1)C4-C5 0.027097992 - 0.214701369 Hartree
86 BD*(1)C4-H33 0.012998883 - 0.320148978 Hartree
87 BD*(1)C4-H34 0.009982136 - 0.338608832 Hartree
88 BD*(1)C5-C6 0.037077555 - 0.237149397 Hartree
89 BD*(1)C5-C10 0.032355464 - 0.219277177 Hartree
90 BD*(1)C5-C29 0.022782340 - 0.176526659 Hartree
91 BD*(1)C6-C7 0.025376193 - 0.240053540 Hartree
92 BD*(1)C6-Br28 0.258611659 β -0.248345790 Hartree
93 BD*(1)C7-C8 0.018423568 β 0.236892361 Hartree
94 BD*(1)C7-H27 0.016014926 β 0.306584352 Hartree
95 BD*(1)C7-Br28 0.150615590 β -0.187782476 Hartree
96 BD*(1)C8-C9 0.018695578 β 0.235088056 Hartree
97 BD*(1)C8-H25 0.012067084 β 0.307611474 Hartree
98 BD*(1)C8-H26 0.010289127 β 0.298532284 Hartree
99 BD*(1)C9-C10 0.026065491 β 0.244441601 Hartree
100 BD*(1)C9-C18 0.017335330 β 0.263504473 Hartree
101 BD*(1)C9-H24 0.019705995 β 0.325770549 Hartree
102 BD*(1)C10-C11 0.019388495 β 0.257053391 Hartree
103 BD*(1)C10-H23 0.024183799 β 0.311077771 Hartree
104 BD*(1)C11-H12 0.010323057 β 0.354567884 Hartree
105 BD*(1)C11-H13 0.015567130 β 0.335301663 Hartree
106 BD*(1)C11-C14 0.012096670 β 0.281333291 Hartree
107 BD*(1)C14-H15 0.009300469 β 0.374176457 Hartree
108 BD*(1)C14-H16 0.014340377 β 0.351699068 Hartree
109 BD*(1)C14-C17 0.013416623 β 0.291328522 Hartree
110 BD*(1)C17-C18 0.012359338 β 0.288861911 Hartree
111 BD*(1)C17-H21 0.014152384 β 0.353619349 Hartree
112 BD*(1)C17-H22 0.009400846 β 0.375550740 Hartree
113 BD*(1)C18-H19 0.015220084 β 0.334312701 Hartree
114 BD*(1)C18-H20 0.010223841 β 0.354081374 Hartree
115 BD*(1)C29-H30 0.006013115 β 0.325901673 Hartree
116 BD*(1)C29-H31 0.004944411 β 0.314353515 Hartree
117 BD*(1)C29-H32 0.007059369 β 0.330366190 Hartree
118 RY(1)C1 118 0.005592736 β 0.844488416 Hartree
119 RY(2)C1 119 0.001467771 β 0.837774393 Hartree
120 RY(3)C1 120 0.000892482 β 0.822766204 Hartree
121 RY(4)C1 121 0.000447862 β 1.474672565 Hartree
122 RY(5)C1 122 0.000219105 β 1.812107950 Hartree
123 RY(6)C1 123 0.000144444 β 1.732897079 Hartree
124 RY(7)C1 124 0.000073949 β 2.022405208 Hartree
125 RY(8)C1 125 0.000014888 β 2.098241569 Hartree
126 RY(9)C1 126 0.000015493 β 1.849627718 Hartree
127 RY(10)C1 127 0.000007913 β 3.519972532 Hartree
128 RY(1)C2 128 0.004187216 β 0.971522914 Hartree
129 RY(2)C2 129 0.001594064 β 0.755771857 Hartree
130 RY(3)C2 130 0.000825729 β 0.765344294 Hartree
131 RY(4)C2 131 0.000284981 β 1.753700918 Hartree
132 RY(5)C2 132 0.000166292 β 1.763561108 Hartree
133 RY(6)C2 133 0.000100218 β 1.967061841 Hartree
134 RY(7)C2 134 0.000026720 β 1.844095097 Hartree
135 RY(8)C2 135 0.000011225 β 2.290674464 Hartree
136 RY(9)C2 136 0.000005507 β 1.736446179 Hartree
137 RY(10)C2 137 0.000001364 β 3.267448961 Hartree
138 RY(1)C3 138 0.003556702 β 0.980706960 Hartree
139 RY(2)C3 139 0.001550090 β 0.863376542 Hartree
140 RY(3)C3 140 0.000902441 β 0.650783443 Hartree
141 RY(4)C3 141 0.000284825 β 1.796309723 Hartree
142 RY(5)C3 142 0.000179361 β 1.780777883 Hartree
143 RY(6)C3 143 0.000089598 β 1.998359799 Hartree
144 RY(7)C3 144 0.000025927 β 2.168627967 Hartree
145 RY(8)C3 145 0.000012230 β 2.083353627 Hartree
146 RY(9)C3 146 0.000007088 β 1.822441867 Hartree
147 RY(10)C3 147 0.000001014 β 3.096007494 Hartree
148 RY(1)C4 148 0.004608346 β 0.985849188 Hartree
149 RY(2)C4 149 0.002371315 β 0.786197603 Hartree
150 RY(3)C4 150 0.001029232 β 0.957592808 Hartree
151 RY(4)C4 151 0.000612232 β 1.524068323 Hartree
152 RY(5)C4 152 0.000199816 β 1.836582181 Hartree
153 RY(6)C4 153 0.000065261 β 1.838671195 Hartree
154 RY(7)C4 154 0.000030424 β 1.954354185 Hartree
155 RY(8)C4 155 0.000012477 β 1.939023234 Hartree
156 RY(9)C4 156 0.000013080 β 2.608701220 Hartree
157 RY(10)C4 157 0.000003793 β 3.097020067 Hartree
158 RY(1)C5 158 0.004675620 β 1.037736421 Hartree
159 RY(2)C5 159 0.002743381 β 0.940015683 Hartree
160 RY(3)C5 160 0.002245044 β 0.967665858 Hartree
161 RY(4)C5 161 0.000572908 β 1.886670120 Hartree
162 RY(5)C5 162 0.000407425 β 1.874625697 Hartree
163 RY(6)C5 163 0.000382076 β 2.059885233 Hartree
164 RY(7)C5 164 0.000278674 β 2.101244265 Hartree
165 RY(8)C5 165 0.000213158 β 1.966599883 Hartree
166 RY(9)C5 166 0.000076047 β 2.051313176 Hartree
167 RY(10)C5 167 0.000019315 β 3.893277867 Hartree
168 RY(1)C6 168 0.009863477 β 0.738852584 Hartree
169 RY(2)C6 169 0.004055894 β 0.983594767 Hartree
170 RY(3)C6 170 0.003392297 β 1.017673890 Hartree
171 RY(4)C6 171 0.001292160 β 1.351118420 Hartree
172 RY(5)C6 172 0.000654744 β 1.642982588 Hartree
173 RY(6)C6 173 0.000493553 β 1.992513800 Hartree
174 RY(7)C6 174 0.000431907 β 1.759014959 Hartree
175 RY(8)C6 175 0.000318745 β 2.031847931 Hartree
176 RY(9)C6 176 0.000035504 β 2.129316993 Hartree
177 RY(10)C6 177 0.000008024 β 3.813943954 Hartree
178 RY(1)C7 178 0.005130082 β 0.823857796 Hartree
179 RY(2)C7 179 0.003713611 β 0.716840814 Hartree
180 RY(3)C7 180 0.002231744 β 0.888859529 Hartree
181 RY(4)C7 181 0.000733749 β 1.347655149 Hartree
182 RY(5)C7 182 0.000698595 β 1.570179251 Hartree
183 RY(6)C7 183 0.000338184 β 1.947078610 Hartree
184 RY(7)C7 184 0.000224744 β 1.643308902 Hartree
185 RY(8)C7 185 0.000074792 β 2.206648264 Hartree
186 RY(9)C7 186 0.000019628 β 1.800674511 Hartree
187 RY(10)C7 187 0.000007595 β 3.602450291 Hartree
188 RY(1)C8 188 0.004857971 β 0.809069098 Hartree
189 RY(2)C8 189 0.002899417 β 0.657945646 Hartree
190 RY(3)C8 190 0.001751906 β 0.769331149 Hartree
191 RY(4)C8 191 0.000368857 β 1.523066876 Hartree
192 RY(5)C8 192 0.000198791 β 1.667260919 Hartree
193 RY(6)C8 193 0.000111965 β 2.025930051 Hartree
194 RY(7)C8 194 0.000048553 β 2.442683858 Hartree
195 RY(8)C8 195 0.000031102 β 2.043315478 Hartree
196 RY(9)C8 196 0.000009595 β 1.831545271 Hartree
197 RY(10)C8 197 0.000005023 β 3.340136826 Hartree
198 RY(1)C9 198 0.004425118 β 1.076784812 Hartree
199 RY(2)C9 199 0.003092307 β 0.915383574 Hartree
200 RY(3)C9 200 0.001929180 β 0.929549937 Hartree
201 RY(4)C9 201 0.000431748 β 1.704894103 Hartree
202 RY(5)C9 202 0.000342141 β 1.929529051 Hartree
203 RY(6)C9 203 0.000299566 β 1.954412611 Hartree
204 RY(7)C9 204 0.000106934 β 1.933810728 Hartree
205 RY(8)C9 205 0.000041162 β 2.045910063 Hartree
206 RY(9)C9 206 0.000031052 β 1.987999813 Hartree
207 RY(10)C9 207 0.000008603 β 3.842323651 Hartree
208 RY(1)C10 208 0.005063243 β 1.083452293 Hartree
209 RY(2)C10 209 0.003371627 β 0.885976674 Hartree
210 RY(3)C10 210 0.002600562 β 1.026734909 Hartree
211 RY(4)C10 211 0.000606381 β 1.761066157 Hartree
212 RY(5)C10 212 0.000339775 β 1.923198415 Hartree
213 RY(6)C10 213 0.000290866 β 1.874980440 Hartree
214 RY(7)C10 214 0.000095272 β 2.038069905 Hartree
215 RY(8)C10 215 0.000062521 β 2.120054524 Hartree
216 RY(9)C10 216 0.000033552 β 1.954737826 Hartree
217 RY(10)C10 217 0.000009607 β 3.848980198 Hartree
218 RY(1)C11 218 0.004075113 β 1.045523936 Hartree
219 RY(2)C11 219 0.002065013 β 0.791453184 Hartree
220 RY(3)C11 220 0.000916812 β 0.936804210 Hartree
221 RY(4)C11 221 0.000379152 β 1.688245740 Hartree
222 RY(5)C11 222 0.000214890 β 1.814777247 Hartree
223 RY(6)C11 223 0.000095697 β 1.775866674 Hartree
224 RY(7)C11 224 0.000029902 β 1.996140672 Hartree
225 RY(8)C11 225 0.000013297 β 2.048504661 Hartree
226 RY(9)C11 226 0.000007958 β 2.688263330 Hartree
227 RY(10)C11 227 0.000003343 β 2.903390044 Hartree
228 RY(1)H12 228 0.001064201 β 0.617021088 Hartree
229 RY(1)H13 229 0.001570060 β 0.630553908 Hartree
230 RY(1)C14 230 0.003888026 β 1.032897457 Hartree
231 RY(2)C14 231 0.001437218 β 0.910173152 Hartree
232 RY(3)C14 232 0.000783017 β 0.715915389 Hartree
233 RY(4)C14 233 0.000279369 β 1.817750762 Hartree
234 RY(5)C14 234 0.000192273 β 1.811938309 Hartree
235 RY(6)C14 235 0.000086242 β 2.016653033 Hartree
236 RY(7)C14 236 0.000028230 β 2.037644524 Hartree
237 RY(8)C14 237 0.000008310 β 1.909684533 Hartree
238 RY(9)C14 238 0.000002884 β 2.136623890 Hartree
239 RY(10)C14 239 0.000000778 β 3.140881038 Hartree
240 RY(1)H15 240 0.000962953 β 0.561352092 Hartree
241 RY(1)H16 241 0.001569075 β 0.585707490 Hartree
242 RY(1)C17 242 0.003908249 β 1.029107252 Hartree
243 RY(2)C17 243 0.001420280 β 0.907904748 Hartree
244 RY(3)C17 244 0.000805564 β 0.698425853 Hartree
245 RY(4)C17 245 0.000256130 β 1.877451359 Hartree
246 RY(5)C17 246 0.000184373 β 1.803628888 Hartree
247 RY(6)C17 247 0.000084259 β 2.019196356 Hartree
248 RY(7)C17 248 0.000028395 β 1.980601370 Hartree
249 RY(8)C17 249 0.000006604 β 1.944836459 Hartree
250 RY(9)C17 250 0.000002675 β 2.155295904 Hartree
251 RY(10)C17 251 0.000000720 β 3.105670624 Hartree
252 RY(1)C18 252 0.004153277 β 1.024332090 Hartree
253 RY(2)C18 253 0.002093709 β 0.814487817 Hartree
254 RY(3)C18 254 0.000791338 β 0.921710600 Hartree
255 RY(4)C18 255 0.000324666 β 1.708358337 Hartree
256 RY(5)C18 256 0.000209471 β 1.834179616 Hartree
257 RY(6)C18 257 0.000080790 β 1.818424150 Hartree
258 RY(7)C18 258 0.000022490 β 2.093043998 Hartree
259 RY(8)C18 259 0.000011517 β 1.820394998 Hartree
260 RY(9)C18 260 0.000003259 β 2.342597794 Hartree
261 RY(10)C18 261 0.000001778 β 3.195939087 Hartree
262 RY(1)H19 262 0.001697726 β 0.587700521 Hartree
263 RY(1)H20 263 0.001141865 β 0.561502490 Hartree
264 RY(1)H21 264 0.001555862 β 0.586325430 Hartree
265 RY(1)H22 265 0.000953296 β 0.563449993 Hartree
266 RY(1)H23 266 0.002348354 β 0.632760839 Hartree
267 RY(1)H24 267 0.002027495 β 0.609796005 Hartree
268 RY(1)H25 268 0.001412443 β 0.553487857 Hartree
269 RY(1)H26 269 0.001071966 β 0.527195429 Hartree
270 RY(1)H27 270 0.001299102 β 0.432623854 Hartree
271 RY(1)Br28 271 0.002303465 β 0.452635533 Hartree
272 RY(2)Br28 272 0.000997232 β 0.431288456 Hartree
273 RY(3)Br28 273 0.000738989 β 0.472000212 Hartree
274 RY(4)Br28 274 0.000312844 β 0.526769799 Hartree
275 RY(5)Br28 275 0.000210806 β 1.934450850 Hartree
276 RY(6)Br28 276 0.000167377 β 0.762279978 Hartree
277 RY(7)Br28 277 0.000096125 β 0.503679116 Hartree
278 RY(8)Br28 278 0.000041743 β 7.370834068 Hartree
279 RY(9)Br28 279 0.000029032 β 0.808235367 Hartree
280 RY(10)Br28 280 0.000007622 β 0.633836727 Hartree
281 RY(11)Br28 281 0.000001755 β 49.538694410 Hartree
282 RY(12)Br28 282 0.000000244 β 26.150376164 Hartree
283 RY(1)C29 283 0.002418437 β 0.767331985 Hartree
284 RY(2)C29 284 0.002104617 β 0.776796208 Hartree
285 RY(3)C29 285 0.001033860 β 1.032370484 Hartree
286 RY(4)C29 286 0.000146525 β 0.923141311 Hartree
287 RY(5)C29 287 0.000048249 β 1.730662898 Hartree
288 RY(6)C29 288 0.000025423 β 1.897810286 Hartree
289 RY(7)C29 289 0.000013111 β 1.953375754 Hartree
290 RY(8)C29 290 0.000011416 β 1.878645576 Hartree
291 RY(9)C29 291 0.000008081 β 1.927251342 Hartree
292 RY(10)C29 292 0.000001969 β 3.780020010 Hartree
293 RY(1)H30 293 0.000586299 β 0.614397639 Hartree
294 RY(1)H31 294 0.000652408 β 0.581133498 Hartree
295 RY(1)H32 295 0.000556723 β 0.597757148 Hartree
296 RY(1)H33 296 0.001419632 β 0.573719795 Hartree
297 RY(1)H34 297 0.000898196 β 0.600504258 Hartree
298 RY(1)H35 298 0.001257403 β 0.590857655 Hartree
299 RY(1)H36 299 0.000918338 β 0.539502253 Hartree
300 RY(1)H37 300 0.001502126 β 0.560093361 Hartree
301 RY(1)H38 301 0.000846290 β 0.525683252 Hartree
302 RY(1)H39 302 0.001220221 β 0.569408474 Hartree
303 RY(1)H40 303 0.001195297 β 0.524165915 Hartree

Quote

THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY