WebMO Job Summary

515573: C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent, C1), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C14H12Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3112.22059957 Hartree
Dipole Moment 8.6685 Debye
Server batch (528613)
CPU time 6110.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.6690422 0.02231684561
b 0.2676153 0.00892668554
c 0.2211192 0.00737574259

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -482.93876 Ha
2 - 2 - -61.90049 Ha
3 - 2 - -56.42129 Ha
4 - 2 - -56.41739 Ha
5 - 2 - -56.41699 Ha
6 - 2 - -10.3074 Ha
7 - 2 - -10.29576 Ha
8 - 2 - -10.2614 Ha
9 - 2 - -10.25616 Ha
10 - 2 - -10.25468 Ha
11 - 2 - -10.25384 Ha
12 - 2 - -10.2356 Ha
13 - 2 - -10.23446 Ha
14 - 2 - -10.23092 Ha
15 - 2 - -10.21369 Ha
16 - 2 - -10.21293 Ha
17 - 2 - -10.20861 Ha
18 - 2 - -10.20712 Ha
19 - 2 - -10.20662 Ha
20 - 2 - -8.61115 Ha
21 - 2 - -6.56502 Ha
22 - 2 - -6.55278 Ha
23 - 2 - -6.55124 Ha
24 - 2 - -2.68058 Ha
25 - 2 - -2.67757 Ha
26 - 2 - -2.67634 Ha
27 - 2 - -2.66659 Ha
28 - 2 - -2.66655 Ha
29 - 2 - -0.92136 Ha
30 - 2 - -0.89289 Ha
31 - 2 - -0.86047 Ha
32 - 2 - -0.81643 Ha
33 - 2 - -0.79856 Ha
34 - 2 - -0.77254 Ha
35 - 2 - -0.76411 Ha
36 - 2 - -0.74047 Ha
37 - 2 - -0.68745 Ha
38 - 2 - -0.65404 Ha
39 - 2 - -0.63402 Ha
40 - 2 - -0.62087 Ha
41 - 2 - -0.59626 Ha
42 - 2 - -0.56556 Ha
43 - 2 - -0.54169 Ha
44 - 2 - -0.5191 Ha
45 - 2 - -0.50927 Ha
46 - 2 - -0.48801 Ha
47 - 2 - -0.47546 Ha
48 - 2 - -0.46982 Ha
49 - 2 - -0.4636 Ha
50 - 2 - -0.45273 Ha
51 - 2 - -0.44485 Ha
52 - 2 - -0.43793 Ha
53 - 2 - -0.42703 Ha
54 - 2 - -0.4118 Ha
55 - 2 - -0.40195 Ha
56 - 2 - -0.38632 Ha
57 - 2 - -0.37595 Ha
58 - 2 - -0.3712 Ha
59 - 2 - -0.36108 Ha
60 - 2 - -0.33284 Ha
61 - 2 - -0.31114 Ha
62 - 2 - -0.30393 Ha
63 - 2 - -0.30129 Ha
64 - 2 - -0.27008 Ha
65 - 2 - -0.26731 Ha
66 - 0 - -0.16689 Ha
67 - 0 - -0.06708 Ha
68 - 0 - -0.04295 Ha
69 - 0 - -0.02053 Ha
70 - 0 - -0.01387 Ha
71 - 0 - 0.00294 Ha
72 - 0 - 0.06943 Ha
73 - 0 - 0.07569 Ha
74 - 0 - 0.08531 Ha
75 - 0 - 0.10686 Ha
76 - 0 - 0.11883 Ha
77 - 0 - 0.13177 Ha
78 - 0 - 0.13554 Ha
79 - 0 - 0.14171 Ha
80 - 0 - 0.14534 Ha
81 - 0 - 0.15307 Ha
82 - 0 - 0.16879 Ha
83 - 0 - 0.17819 Ha
84 - 0 - 0.18952 Ha
85 - 0 - 0.19456 Ha
86 - 0 - 0.20411 Ha
87 - 0 - 0.21472 Ha
88 - 0 - 0.24037 Ha
89 - 0 - 0.26523 Ha
90 - 0 - 0.26854 Ha
91 - 0 - 0.28299 Ha
92 - 0 - 0.29025 Ha
93 - 0 - 0.30657 Ha
94 - 0 - 0.30939 Ha
95 - 0 - 0.3148 Ha
96 - 0 - 0.33135 Ha
97 - 0 - 0.37109 Ha
98 - 0 - 0.40078 Ha
99 - 0 - 0.40335 Ha
100 - 0 - 0.41641 Ha
101 - 0 - 0.42878 Ha
102 - 0 - 0.44175 Ha
103 - 0 - 0.45489 Ha
104 - 0 - 0.46165 Ha
105 - 0 - 0.46476 Ha
106 - 0 - 0.48143 Ha
107 - 0 - 0.48863 Ha
108 - 0 - 0.49156 Ha
109 - 0 - 0.49515 Ha
110 - 0 - 0.50804 Ha
111 - 0 - 0.51783 Ha
112 - 0 - 0.52223 Ha
113 - 0 - 0.53811 Ha
114 - 0 - 0.54392 Ha
115 - 0 - 0.5473 Ha
116 - 0 - 0.55527 Ha
117 - 0 - 0.55652 Ha
118 - 0 - 0.56494 Ha
119 - 0 - 0.57152 Ha
120 - 0 - 0.57167 Ha
121 - 0 - 0.57924 Ha
122 - 0 - 0.57955 Ha
123 - 0 - 0.587 Ha
124 - 0 - 0.59285 Ha
125 - 0 - 0.59649 Ha
126 - 0 - 0.60299 Ha
127 - 0 - 0.60736 Ha
128 - 0 - 0.61806 Ha
129 - 0 - 0.63496 Ha
130 - 0 - 0.64095 Ha
131 - 0 - 0.66426 Ha
132 - 0 - 0.6945 Ha
133 - 0 - 0.72675 Ha
134 - 0 - 0.73347 Ha
135 - 0 - 0.76776 Ha
136 - 0 - 0.78139 Ha
137 - 0 - 0.79482 Ha
138 - 0 - 0.79901 Ha
139 - 0 - 0.80531 Ha
140 - 0 - 0.81159 Ha
141 - 0 - 0.81921 Ha
142 - 0 - 0.82831 Ha
143 - 0 - 0.83365 Ha
144 - 0 - 0.83986 Ha
145 - 0 - 0.85029 Ha
146 - 0 - 0.86282 Ha
147 - 0 - 0.87706 Ha
148 - 0 - 0.88239 Ha
149 - 0 - 0.90156 Ha
150 - 0 - 0.91084 Ha
151 - 0 - 0.91407 Ha
152 - 0 - 0.93293 Ha
153 - 0 - 0.94689 Ha
154 - 0 - 0.95584 Ha
155 - 0 - 0.96833 Ha
156 - 0 - 0.98527 Ha
157 - 0 - 0.99365 Ha
158 - 0 - 1.02745 Ha
159 - 0 - 1.04073 Ha
160 - 0 - 1.08533 Ha
161 - 0 - 1.08915 Ha
162 - 0 - 1.10039 Ha
163 - 0 - 1.11357 Ha
164 - 0 - 1.13197 Ha
165 - 0 - 1.15438 Ha
166 - 0 - 1.16521 Ha
167 - 0 - 1.17358 Ha
168 - 0 - 1.19967 Ha
169 - 0 - 1.24722 Ha
170 - 0 - 1.26818 Ha
171 - 0 - 1.29769 Ha
172 - 0 - 1.33097 Ha
173 - 0 - 1.37245 Ha
174 - 0 - 1.386 Ha
175 - 0 - 1.39958 Ha
176 - 0 - 1.40796 Ha
177 - 0 - 1.41296 Ha
178 - 0 - 1.42367 Ha
179 - 0 - 1.43335 Ha
180 - 0 - 1.44425 Ha
181 - 0 - 1.453 Ha
182 - 0 - 1.46329 Ha
183 - 0 - 1.46611 Ha
184 - 0 - 1.48278 Ha
185 - 0 - 1.48535 Ha
186 - 0 - 1.50532 Ha
187 - 0 - 1.54866 Ha
188 - 0 - 1.58853 Ha
189 - 0 - 1.62312 Ha
190 - 0 - 1.70616 Ha
191 - 0 - 1.74516 Ha
192 - 0 - 1.78096 Ha
193 - 0 - 1.79043 Ha
194 - 0 - 1.79845 Ha
195 - 0 - 1.82211 Ha
196 - 0 - 1.83843 Ha
197 - 0 - 1.86725 Ha
198 - 0 - 1.87288 Ha
199 - 0 - 1.88654 Ha
200 - 0 - 1.89142 Ha
201 - 0 - 1.90572 Ha
202 - 0 - 1.9124 Ha
203 - 0 - 1.92332 Ha
204 - 0 - 1.95803 Ha
205 - 0 - 1.98962 Ha
206 - 0 - 2.00148 Ha
207 - 0 - 2.03492 Ha
208 - 0 - 2.04155 Ha
209 - 0 - 2.06727 Ha
210 - 0 - 2.07906 Ha
211 - 0 - 2.1088 Ha
212 - 0 - 2.11419 Ha
213 - 0 - 2.12325 Ha
214 - 0 - 2.13242 Ha
215 - 0 - 2.14271 Ha
216 - 0 - 2.1551 Ha
217 - 0 - 2.19486 Ha
218 - 0 - 2.23245 Ha
219 - 0 - 2.23971 Ha
220 - 0 - 2.26009 Ha
221 - 0 - 2.26846 Ha
222 - 0 - 2.28538 Ha
223 - 0 - 2.29054 Ha
224 - 0 - 2.3386 Ha
225 - 0 - 2.37369 Ha
226 - 0 - 2.42719 Ha
227 - 0 - 2.44204 Ha
228 - 0 - 2.51969 Ha
229 - 0 - 2.55242 Ha
230 - 0 - 2.55628 Ha
231 - 0 - 2.5737 Ha
232 - 0 - 2.59167 Ha
233 - 0 - 2.59484 Ha
234 - 0 - 2.63499 Ha
235 - 0 - 2.67612 Ha
236 - 0 - 2.69857 Ha
237 - 0 - 2.70623 Ha
238 - 0 - 2.70763 Ha
239 - 0 - 2.72343 Ha
240 - 0 - 2.72921 Ha
241 - 0 - 2.75678 Ha
242 - 0 - 2.81268 Ha
243 - 0 - 2.85718 Ha
244 - 0 - 2.89543 Ha
245 - 0 - 3.04987 Ha
246 - 0 - 3.10573 Ha
247 - 0 - 3.35065 Ha
248 - 0 - 3.39059 Ha
249 - 0 - 4.02704 Ha
250 - 0 - 4.05363 Ha
251 - 0 - 4.07014 Ha
252 - 0 - 4.07421 Ha
253 - 0 - 4.09767 Ha
254 - 0 - 4.12091 Ha
255 - 0 - 4.18203 Ha
256 - 0 - 4.27223 Ha
257 - 0 - 4.28098 Ha
258 - 0 - 4.315 Ha
259 - 0 - 4.37896 Ha
260 - 0 - 4.42409 Ha
261 - 0 - 4.66514 Ha
262 - 0 - 4.68312 Ha
263 - 0 - 8.61039 Ha
264 - 0 - 73.32892 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.06553  
2 C -0.28984  
3 C -0.08703  
4 C -0.21596  
5 C -0.22640  
6 C -0.21182  
7 C -0.22911  
8 C -0.20256  
9 H 0.25668  
10 H 0.25738  
11 H 0.25559  
12 H 0.25729  
13 H 0.25518  
14 Br 0.05930  
15 H 0.30264  
16 C -0.13829  
17 C -0.09037  
18 C -0.24491  
19 C -0.08463  
20 C -0.23757  
21 C -0.10644  
22 H 0.26816  
23 H 0.27741  
24 H 0.27417  
25 H 0.27773  
26 H 0.27340  
27 H 0.28446  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995528 - -10.307360019 Hartree
2 C1 Val(2s) 1.001400549 - -0.205602312 Hartree
3 C1 Ryd(3s) 0.001453112 - 1.035648616 Hartree
4 C1 Ryd(4s) 0.000082604 - 4.221061329 Hartree
5 C1 Val(2p) 1.040465934 - -0.084197042 Hartree
6 C1 Ryd(3p) 0.002285210 - 0.730287508 Hartree
7 C1 Val(2p) 0.678352626 - -0.173542273 Hartree
8 C1 Ryd(3p) 0.002843969 - 0.600051112 Hartree
9 C1 Val(2p) 1.198520147 - -0.134843227 Hartree
10 C1 Ryd(3p) 0.004836317 - 1.006318296 Hartree
11 C1 Ryd(3d) 0.000726283 - 1.961655082 Hartree
12 C1 Ryd(3d) 0.001050029 - 2.227384878 Hartree
13 C1 Ryd(3d) 0.000213267 - 1.757953372 Hartree
14 C1 Ryd(3d) 0.000879772 - 2.186163023 Hartree
15 C1 Ryd(3d) 0.001360830 - 2.111793047 Hartree
16 C2 Cor(1s) 1.999993214 - -10.295711470 Hartree
17 C2 Val(2s) 1.038046420 - -0.247102267 Hartree
18 C2 Ryd(3s) 0.002333978 - 1.279057946 Hartree
19 C2 Ryd(4s) 0.000017388 - 4.265626919 Hartree
20 C2 Val(2p) 1.083174024 - -0.127900770 Hartree
21 C2 Ryd(3p) 0.004763964 - 0.659149924 Hartree
22 C2 Val(2p) 0.917334594 - -0.191229138 Hartree
23 C2 Ryd(3p) 0.003160941 - 0.707951994 Hartree
24 C2 Val(2p) 1.228209686 - -0.153651926 Hartree
25 C2 Ryd(3p) 0.007205298 - 0.859523062 Hartree
26 C2 Ryd(3d) 0.000874739 - 2.047350729 Hartree
27 C2 Ryd(3d) 0.001189985 - 2.198751120 Hartree
28 C2 Ryd(3d) 0.000852578 - 1.856969105 Hartree
29 C2 Ryd(3d) 0.001392806 - 2.032499990 Hartree
30 C2 Ryd(3d) 0.001286668 - 2.115128882 Hartree
31 C3 Cor(1s) 1.999996185 - -10.230880325 Hartree
32 C3 Val(2s) 0.878669380 - -0.092888806 Hartree
33 C3 Ryd(3s) 0.000680430 - 1.056397124 Hartree
34 C3 Ryd(4s) 0.000072490 - 4.267599564 Hartree
35 C3 Val(2p) 1.035032090 - -0.068802983 Hartree
36 C3 Ryd(3p) 0.003827883 - 1.040485972 Hartree
37 C3 Val(2p) 1.055744414 - -0.099398949 Hartree
38 C3 Ryd(3p) 0.003461404 - 0.824960648 Hartree
39 C3 Val(2p) 1.101529773 - -0.052752926 Hartree
40 C3 Ryd(3p) 0.004846858 - 0.962103277 Hartree
41 C3 Ryd(3d) 0.000531502 - 2.180312934 Hartree
42 C3 Ryd(3d) 0.000695064 - 2.287859069 Hartree
43 C3 Ryd(3d) 0.000633564 - 2.189165023 Hartree
44 C3 Ryd(3d) 0.000557191 - 2.032244194 Hartree
45 C3 Ryd(3d) 0.000754077 - 2.237346363 Hartree
46 C4 Cor(1s) 1.999996325 - -10.212892575 Hartree
47 C4 Val(2s) 0.959288144 - -0.103837841 Hartree
48 C4 Ryd(3s) 0.000594573 - 1.205277131 Hartree
49 C4 Ryd(4s) 0.000058376 - 4.056470588 Hartree
50 C4 Val(2p) 1.067232608 - -0.053134161 Hartree
51 C4 Ryd(3p) 0.003090647 - 0.784510592 Hartree
52 C4 Val(2p) 1.067309177 - -0.096400018 Hartree
53 C4 Ryd(3p) 0.002223357 - 0.815576665 Hartree
54 C4 Val(2p) 1.108919273 - -0.051410902 Hartree
55 C4 Ryd(3p) 0.003767918 - 0.883262101 Hartree
56 C4 Ryd(3d) 0.000725535 - 2.201021596 Hartree
57 C4 Ryd(3d) 0.000719085 - 2.233624862 Hartree
58 C4 Ryd(3d) 0.000858984 - 2.093636861 Hartree
59 C4 Ryd(3d) 0.000520193 - 1.994529535 Hartree
60 C4 Ryd(3d) 0.000659558 - 2.187743515 Hartree
61 C5 Cor(1s) 1.999996307 - -10.207150764 Hartree
62 C5 Val(2s) 0.971732419 - -0.108382428 Hartree
63 C5 Ryd(3s) 0.000572365 - 1.262572554 Hartree
64 C5 Ryd(4s) 0.000047208 - 3.980631004 Hartree
65 C5 Val(2p) 1.068407530 - -0.045153136 Hartree
66 C5 Ryd(3p) 0.003537003 - 0.765465020 Hartree
67 C5 Val(2p) 1.010458702 - -0.073162760 Hartree
68 C5 Ryd(3p) 0.002122199 - 0.650290190 Hartree
69 C5 Val(2p) 1.161389630 - -0.060044036 Hartree
70 C5 Ryd(3p) 0.004675773 - 1.003258892 Hartree
71 C5 Ryd(3d) 0.000604207 - 2.243310709 Hartree
72 C5 Ryd(3d) 0.000885652 - 2.179489566 Hartree
73 C5 Ryd(3d) 0.000599628 - 2.105418815 Hartree
74 C5 Ryd(3d) 0.000571565 - 2.031758786 Hartree
75 C5 Ryd(3d) 0.000797033 - 2.110936533 Hartree
76 C6 Cor(1s) 1.999996334 - -10.208493208 Hartree
77 C6 Val(2s) 0.977388045 - -0.111727043 Hartree
78 C6 Ryd(3s) 0.000449286 - 1.264142822 Hartree
79 C6 Ryd(4s) 0.000048318 - 3.977073598 Hartree
80 C6 Val(2p) 1.143087189 - -0.070648650 Hartree
81 C6 Ryd(3p) 0.003956692 - 0.984237027 Hartree
82 C6 Val(2p) 1.031976842 - -0.084027934 Hartree
83 C6 Ryd(3p) 0.002156414 - 0.741741797 Hartree
84 C6 Val(2p) 1.045709859 - -0.022609535 Hartree
85 C6 Ryd(3p) 0.003526919 - 0.689370838 Hartree
86 C6 Ryd(3d) 0.000844228 - 2.099890055 Hartree
87 C6 Ryd(3d) 0.000739799 - 2.227726487 Hartree
88 C6 Ryd(3d) 0.000626539 - 2.178058647 Hartree
89 C6 Ryd(3d) 0.000561991 - 1.906438319 Hartree
90 C6 Ryd(3d) 0.000750394 - 2.231121802 Hartree
91 C7 Cor(1s) 1.999996308 - -10.206642716 Hartree
92 C7 Val(2s) 0.972290521 - -0.108544675 Hartree
93 C7 Ryd(3s) 0.000530681 - 1.277467978 Hartree
94 C7 Ryd(4s) 0.000047436 - 3.964882890 Hartree
95 C7 Val(2p) 1.054472518 - -0.041214256 Hartree
96 C7 Ryd(3p) 0.003425265 - 0.728621715 Hartree
97 C7 Val(2p) 1.061136395 - -0.089147805 Hartree
98 C7 Ryd(3p) 0.002355172 - 0.784613869 Hartree
99 C7 Val(2p) 1.127036685 - -0.047600539 Hartree
100 C7 Ryd(3p) 0.004361408 - 0.907415237 Hartree
101 C7 Ryd(3d) 0.000704908 - 2.197486884 Hartree
102 C7 Ryd(3d) 0.000720231 - 2.241189580 Hartree
103 C7 Ryd(3d) 0.000822442 - 2.070878079 Hartree
104 C7 Ryd(3d) 0.000507143 - 1.989385181 Hartree
105 C7 Ryd(3d) 0.000703039 - 2.166835575 Hartree
106 C8 Cor(1s) 1.999996362 - -10.213652537 Hartree
107 C8 Val(2s) 0.961577536 - -0.104940416 Hartree
108 C8 Ryd(3s) 0.000554241 - 1.228744876 Hartree
109 C8 Ryd(4s) 0.000056987 - 4.031203139 Hartree
110 C8 Val(2p) 1.071515253 - -0.054732497 Hartree
111 C8 Ryd(3p) 0.003279155 - 0.806477726 Hartree
112 C8 Val(2p) 1.005445880 - -0.078362993 Hartree
113 C8 Ryd(3p) 0.001655938 - 0.659072938 Hartree
114 C8 Val(2p) 1.150763417 - -0.063559184 Hartree
115 C8 Ryd(3p) 0.004234690 - 0.998041453 Hartree
116 C8 Ryd(3d) 0.000590568 - 2.247791196 Hartree
117 C8 Ryd(3d) 0.000938613 - 2.174858657 Hartree
118 C8 Ryd(3d) 0.000580944 - 2.114743258 Hartree
119 C8 Ryd(3d) 0.000606820 - 2.019264197 Hartree
120 C8 Ryd(3d) 0.000759970 - 2.134714538 Hartree
121 H9 Val(1s) 0.742454310 - 0.103848419 Hartree
122 H9 Ryd(2s) 0.000864013 - 0.587253860 Hartree
123 H10 Val(1s) 0.741899153 - 0.112581944 Hartree
124 H10 Ryd(2s) 0.000721159 - 0.571598877 Hartree
125 H11 Val(1s) 0.743708398 - 0.112063467 Hartree
126 H11 Ryd(2s) 0.000704181 - 0.571957885 Hartree
127 H12 Val(1s) 0.741991548 - 0.112569021 Hartree
128 H12 Ryd(2s) 0.000718885 - 0.571637866 Hartree
129 H13 Val(1s) 0.743648063 - 0.100323355 Hartree
130 H13 Ryd(2s) 0.001172562 - 0.611167469 Hartree
131 Br14 Cor(1s) 2.000000000 - -475.254136748 Hartree
132 Br14 Cor(2s) 1.999999895 - -50.518860724 Hartree
133 Br14 Cor(3s) 1.999891881 - -27.637976067 Hartree
134 Br14 Val(4s) 1.913849426 - -0.759730434 Hartree
135 Br14 Ryd(5s) 0.001351697 - 0.515000215 Hartree
136 Br14 Ryd(6s) 0.000048503 - 1.788750147 Hartree
137 Br14 Ryd(8s) 0.000002822 - 47.888947374 Hartree
138 Br14 Ryd(7s) 0.000000231 - 33.697747836 Hartree
139 Br14 Cor(3p) 1.999999950 - -22.898089033 Hartree
140 Br14 Cor(2p) 1.999994423 - -40.071136147 Hartree
141 Br14 Val(4p) 1.928769963 - -0.308607857 Hartree
142 Br14 Ryd(5p) 0.000553826 - 0.543133732 Hartree
143 Br14 Cor(3p) 1.999999726 - -22.909202658 Hartree
144 Br14 Cor(2p) 1.999968999 - -40.075926801 Hartree
145 Br14 Val(4p) 1.157154197 - -0.265895693 Hartree
146 Br14 Ryd(5p) 0.001909608 - 0.628369088 Hartree
147 Br14 Cor(3p) 1.999999953 - -22.898022329 Hartree
148 Br14 Cor(2p) 1.999994739 - -40.071112393 Hartree
149 Br14 Val(4p) 1.929639006 - -0.307884459 Hartree
150 Br14 Ryd(5p) 0.000683075 - 0.539995335 Hartree
151 Br14 Cor(3d) 1.999996068 - -2.676875531 Hartree
152 Br14 Ryd(4d) 0.001370433 - 0.703170094 Hartree
153 Br14 Cor(3d) 1.999998259 - -2.666810874 Hartree
154 Br14 Ryd(4d) 0.000075499 - 0.529270384 Hartree
155 Br14 Cor(3d) 1.999996184 - -2.676822028 Hartree
156 Br14 Ryd(4d) 0.001354171 - 0.694467171 Hartree
157 Br14 Cor(3d) 1.999992279 - -2.676956302 Hartree
158 Br14 Ryd(4d) 0.002976623 - 0.857625820 Hartree
159 Br14 Cor(3d) 1.999996550 - -2.670154362 Hartree
160 Br14 Ryd(4d) 0.001135237 - 0.614642653 Hartree
161 H15 Val(1s) 0.696043221 - 0.100675131 Hartree
162 H15 Ryd(2s) 0.001317911 - 0.674059844 Hartree
163 C16 Cor(1s) 1.999996586 - -10.261361891 Hartree
164 C16 Val(2s) 0.894316310 - -0.121245194 Hartree
165 C16 Ryd(3s) 0.000482112 - 0.976079652 Hartree
166 C16 Ryd(4s) 0.000090726 - 4.217108572 Hartree
167 C16 Val(2p) 1.087109678 - -0.083003386 Hartree
168 C16 Ryd(3p) 0.004591787 - 1.075382056 Hartree
169 C16 Val(2p) 1.036231380 - -0.154245848 Hartree
170 C16 Ryd(3p) 0.000763585 - 0.685453416 Hartree
171 C16 Val(2p) 1.106532929 - -0.078757315 Hartree
172 C16 Ryd(3p) 0.005068773 - 1.089169599 Hartree
173 C16 Ryd(3d) 0.000378738 - 1.980073546 Hartree
174 C16 Ryd(3d) 0.000758958 - 2.395402391 Hartree
175 C16 Ryd(3d) 0.000642919 - 1.902688606 Hartree
176 C16 Ryd(3d) 0.000542966 - 2.211863409 Hartree
177 C16 Ryd(3d) 0.000780331 - 2.341822161 Hartree
178 C17 Cor(1s) 1.999996309 - -10.254651739 Hartree
179 C17 Val(2s) 0.980788865 - -0.148954344 Hartree
180 C17 Ryd(3s) 0.000572302 - 1.157452410 Hartree
181 C17 Ryd(4s) 0.000059449 - 4.052506680 Hartree
182 C17 Val(2p) 1.061235105 - -0.057493424 Hartree
183 C17 Ryd(3p) 0.003654523 - 0.788364661 Hartree
184 C17 Val(2p) 0.867629228 - -0.140258053 Hartree
185 C17 Ryd(3p) 0.000619658 - 0.596731191 Hartree
186 C17 Val(2p) 1.167444352 - -0.083609279 Hartree
187 C17 Ryd(3p) 0.004787184 - 1.029336245 Hartree
188 C17 Ryd(3d) 0.000624470 - 1.992409169 Hartree
189 C17 Ryd(3d) 0.000991746 - 2.269427453 Hartree
190 C17 Ryd(3d) 0.000357711 - 1.813746094 Hartree
191 C17 Ryd(3d) 0.000653877 - 2.197393544 Hartree
192 C17 Ryd(3d) 0.000958572 - 2.246046960 Hartree
193 C18 Cor(1s) 1.999996187 - -10.234436793 Hartree
194 C18 Val(2s) 0.982735242 - -0.141186738 Hartree
195 C18 Ryd(3s) 0.000605709 - 1.238372566 Hartree
196 C18 Ryd(4s) 0.000046643 - 3.951484262 Hartree
197 C18 Val(2p) 1.105131311 - -0.059868483 Hartree
198 C18 Ryd(3p) 0.004519042 - 0.802487548 Hartree
199 C18 Val(2p) 0.988946194 - -0.136245663 Hartree
200 C18 Ryd(3p) 0.000781017 - 0.617017502 Hartree
201 C18 Val(2p) 1.153552875 - -0.069287887 Hartree
202 C18 Ryd(3p) 0.005131583 - 0.935270048 Hartree
203 C18 Ryd(3d) 0.000516427 - 1.964065029 Hartree
204 C18 Ryd(3d) 0.000927011 - 2.275301210 Hartree
205 C18 Ryd(3d) 0.000463028 - 1.847027449 Hartree
206 C18 Ryd(3d) 0.000662535 - 2.159606850 Hartree
207 C18 Ryd(3d) 0.000894504 - 2.276119947 Hartree
208 C19 Cor(1s) 1.999996299 - -10.256127345 Hartree
209 C19 Val(2s) 0.999063348 - -0.160819153 Hartree
210 C19 Ryd(3s) 0.000427605 - 1.190623895 Hartree
211 C19 Ryd(4s) 0.000050661 - 3.991709824 Hartree
212 C19 Val(2p) 1.183343541 - -0.093860611 Hartree
213 C19 Ryd(3p) 0.005105192 - 1.047202236 Hartree
214 C19 Val(2p) 0.840773556 - -0.140027205 Hartree
215 C19 Ryd(3p) 0.000600314 - 0.620805824 Hartree
216 C19 Val(2p) 1.047954931 - -0.038825384 Hartree
217 C19 Ryd(3p) 0.003593823 - 0.684346856 Hartree
218 C19 Ryd(3d) 0.000564610 - 1.840361929 Hartree
219 C19 Ryd(3d) 0.000865102 - 2.284395508 Hartree
220 C19 Ryd(3d) 0.000588204 - 1.926336639 Hartree
221 C19 Ryd(3d) 0.000847451 - 2.014164900 Hartree
222 C19 Ryd(3d) 0.000858017 - 2.361821358 Hartree
223 C20 Cor(1s) 1.999996202 - -10.235584895 Hartree
224 C20 Val(2s) 0.982984557 - -0.142339676 Hartree
225 C20 Ryd(3s) 0.000625612 - 1.218831475 Hartree
226 C20 Ryd(4s) 0.000046771 - 3.970139385 Hartree
227 C20 Val(2p) 1.071273258 - -0.050684357 Hartree
228 C20 Ryd(3p) 0.004300375 - 0.727832185 Hartree
229 C20 Val(2p) 0.975267649 - -0.134354002 Hartree
230 C20 Ryd(3p) 0.000719892 - 0.597368038 Hartree
231 C20 Val(2p) 1.193364183 - -0.080791665 Hartree
232 C20 Ryd(3p) 0.005518013 - 1.032554048 Hartree
233 C20 Ryd(3d) 0.000472873 - 1.996459223 Hartree
234 C20 Ryd(3d) 0.000919509 - 2.279938611 Hartree
235 C20 Ryd(3d) 0.000480487 - 1.820833865 Hartree
236 C20 Ryd(3d) 0.000607780 - 2.193575357 Hartree
237 C20 Ryd(3d) 0.000988133 - 2.224282341 Hartree
238 C21 Cor(1s) 1.999996274 - -10.253810743 Hartree
239 C21 Val(2s) 0.975567265 - -0.144980110 Hartree
240 C21 Ryd(3s) 0.000529849 - 1.181901621 Hartree
241 C21 Ryd(4s) 0.000057467 - 4.032639408 Hartree
242 C21 Val(2p) 1.100860150 - -0.069470618 Hartree
243 C21 Ryd(3p) 0.003527661 - 0.851734904 Hartree
244 C21 Val(2p) 0.891349746 - -0.143162746 Hartree
245 C21 Ryd(3p) 0.000715346 - 0.622584708 Hartree
246 C21 Val(2p) 1.126037806 - -0.067356025 Hartree
247 C21 Ryd(3p) 0.004269054 - 0.966399991 Hartree
248 C21 Ryd(3d) 0.000637752 - 1.958637726 Hartree
249 C21 Ryd(3d) 0.001004523 - 2.279489493 Hartree
250 C21 Ryd(3d) 0.000390737 - 1.841227643 Hartree
251 C21 Ryd(3d) 0.000661758 - 2.169708120 Hartree
252 C21 Ryd(3d) 0.000835588 - 2.296570804 Hartree
253 H22 Val(1s) 0.731051527 - 0.090613743 Hartree
254 H22 Ryd(2s) 0.000793203 - 0.620754243 Hartree
255 H23 Val(1s) 0.721956088 - 0.105978855 Hartree
256 H23 Ryd(2s) 0.000630312 - 0.556708688 Hartree
257 H24 Val(1s) 0.725194872 - 0.099221148 Hartree
258 H24 Ryd(2s) 0.000635252 - 0.554066641 Hartree
259 H25 Val(1s) 0.721634447 - 0.106145443 Hartree
260 H25 Ryd(2s) 0.000630903 - 0.556664407 Hartree
261 H26 Val(1s) 0.725764231 - 0.092033570 Hartree
262 H26 Ryd(2s) 0.000831817 - 0.569884490 Hartree
263 H27 Val(1s) 0.714320839 - 0.074396425 Hartree
264 H27 Ryd(2s) 0.001219401 - 0.620965099 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995528 - -10.307360019 Hartree
2 CR(1)C2 s(100.00%) 1.999993214 - -10.295711470 Hartree
3 CR(1)C3 s(100.00%) 1.999996185 - -10.230880325 Hartree
4 CR(1)C4 s(100.00%) 1.999996325 - -10.212892575 Hartree
5 CR(1)C5 s(100.00%) 1.999996307 - -10.207150764 Hartree
6 CR(1)C6 s(100.00%) 1.999996334 - -10.208493208 Hartree
7 CR(1)C7 s(100.00%) 1.999996308 - -10.206642716 Hartree
8 CR(1)C8 s(100.00%) 1.999996362 - -10.213652537 Hartree
9 CR(1)Br14 s(100.00%) 2.000000000 - -475.254136748 Hartree
10 CR(2)Br14 s(100.00%) 1.999999895 - -50.518860724 Hartree
11 CR(3)Br14 s(100.00%) 1.999891881 - -27.637976067 Hartree
12 CR(4)Br14 s(0.00%)p1.00(100.00%) 1.999999950 - -22.898089033 Hartree
13 CR(5)Br14 s(0.00%)p1.00(100.00%) 1.999994423 - -40.071136147 Hartree
14 CR(6)Br14 s(0.00%)p1.00(100.00%) 1.999999726 - -22.909202658 Hartree
15 CR(7)Br14 s(0.00%)p1.00(100.00%) 1.999968999 - -40.075926801 Hartree
16 CR(8)Br14 s(0.00%)p1.00(100.00%) 1.999999953 - -22.898022329 Hartree
17 CR(9)Br14 s(0.00%)p1.00(100.00%) 1.999994739 - -40.071112393 Hartree
18 CR(10)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996068 - -2.676875531 Hartree
19 CR(11)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998259 - -2.666810874 Hartree
20 CR(12)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996184 - -2.676822028 Hartree
21 CR(13)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999992279 - -2.676956302 Hartree
22 CR(14)Br14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996550 - -2.670154362 Hartree
23 CR(1)C16 s(100.00%) 1.999996586 - -10.261361891 Hartree
24 CR(1)C17 s(100.00%) 1.999996309 - -10.254651739 Hartree
25 CR(1)C18 s(100.00%) 1.999996187 - -10.234436793 Hartree
26 CR(1)C19 s(100.00%) 1.999996299 - -10.256127345 Hartree
27 CR(1)C20 s(100.00%) 1.999996202 - -10.235584895 Hartree
28 CR(1)C21 s(100.00%) 1.999996274 - -10.253810743 Hartree
29 LP(1)Br14 s(89.49%)p0.12(10.51%)d0.00(0.00%) 1.996644080 - -0.730532508 Hartree
30 LP(2)Br14 s(0.50%)p99.99(99.48%)d0.05(0.02%) 1.982877445 - -0.312600721 Hartree
31 LP(3)Br14 s(1.35%)p73.21(98.62%)d0.03(0.04%) 1.894848131 - -0.313337264 Hartree
32 BD(1)C1(C2) 1s(33.81%)p1.96(66.11%)d0.00(0.07%) 0.996026199 - -0.132972453 Hartree
33 BD(1)C2(C1) 2s(28.66%)p2.49(71.25%)d0.00(0.08%) 1.004887897 - -0.138147113 Hartree
34 BD(1)C1(C16) 1s(37.67%)p1.65(62.26%)d0.00(0.07%) 0.985826101 - -0.070328392 Hartree
35 BD(1)C16(C1) 16s(34.02%)p1.94(65.93%)d0.00(0.05%) 1.015344827 - -0.083932853 Hartree
36 BD(2)C1(C16) 1s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.661922015 - -0.176928450 Hartree
37 BD(2)C16(C1) 16s(0.00%)p1.00(99.98%)d0.00(0.01%) 1.032912920 - -0.159380216 Hartree
38 BD(1)C1(H27) 1s(28.48%)p2.51(71.43%)d0.00(0.09%) 1.278400033 - -0.199414821 Hartree
39 BD(1)H27(C1) 27s(100.00%) 0.714315559 - 0.075915478 Hartree
40 BD(1)C2(C3) 2s(32.58%)p2.07(67.37%)d0.00(0.06%) 1.036790122 - -0.125373327 Hartree
41 BD(1)C3(C2) 3s(30.34%)p2.29(69.60%)d0.00(0.05%) 0.965217172 - -0.089065858 Hartree
42 BD(1)C2(Br14) 2s(11.34%)p7.80(88.54%)d0.01(0.12%) 0.930601869 - -0.237520035 Hartree
43 BD(1)Br14(C2) 14s(8.74%)p10.40(90.87%)d0.04(0.39%) 1.062878353 - -0.276924107 Hartree
44 BD(1)C2(H15) 2s(27.56%)p2.63(72.35%)d0.00(0.08%) 1.301783154 - -0.200019623 Hartree
45 BD(1)H15(C2) 15s(100.00%) 0.696035502 - 0.102662171 Hartree
46 BD(1)C3(C4) 3s(34.69%)p1.88(65.26%)d0.00(0.05%) 1.029349613 - -0.045095577 Hartree
47 BD(1)C4(C3) 4s(34.70%)p1.88(65.23%)d0.00(0.07%) 0.969728098 - -0.011409822 Hartree
48 BD(1)C3(C8) 3s(34.90%)p1.86(65.05%)d0.00(0.05%) 1.028718787 - -0.041805020 Hartree
49 BD(1)C8(C3) 8s(34.91%)p1.86(65.03%)d0.00(0.07%) 0.964526113 - -0.009727595 Hartree
50 BD(2)C3(C8) 3s(0.00%)p1.00(99.97%)d0.00(0.02%) 1.049490250 - -0.131029215 Hartree
51 BD(2)C8(C3) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.972059078 - -0.119993014 Hartree
52 BD(1)C4(C5) 4s(35.89%)p1.78(64.05%)d0.00(0.06%) 1.008091115 - -0.018020182 Hartree
53 BD(1)C5(C4) 5s(35.24%)p1.84(64.70%)d0.00(0.07%) 0.984818114 - -0.008051548 Hartree
54 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.978834376 - -0.121988285 Hartree
55 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.980703476 - -0.115831385 Hartree
56 BD(1)C4(H13) 4s(29.32%)p2.41(70.60%)d0.00(0.08%) 1.250844166 - -0.136445401 Hartree
57 BD(1)H13(C4) 13s(100.00%) 0.743644336 - 0.101546535 Hartree
58 BD(1)C5(C6) 5s(35.15%)p1.84(64.79%)d0.00(0.06%) 1.000036770 - -0.016649704 Hartree
59 BD(1)C6(C5) 6s(35.13%)p1.84(64.81%)d0.00(0.07%) 0.996265130 - -0.014698728 Hartree
60 BD(1)C5(H12) 5s(29.55%)p2.38(70.37%)d0.00(0.07%) 1.252135964 - -0.127771702 Hartree
61 BD(1)H12(C5) 12s(100.00%) 0.741989748 - 0.113413899 Hartree
62 BD(1)C6(C7) 6s(35.27%)p1.83(64.66%)d0.00(0.07%) 0.996517472 - -0.013209783 Hartree
63 BD(1)C7(C6) 7s(35.27%)p1.83(64.66%)d0.00(0.06%) 0.999653007 - -0.014708221 Hartree
64 BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.960137020 - -0.115658039 Hartree
65 BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.983276161 - -0.116113009 Hartree
66 BD(1)C6(H11) 6s(29.53%)p2.38(70.39%)d0.00(0.07%) 1.250871643 - -0.127409904 Hartree
67 BD(1)H11(C6) 11s(100.00%) 0.743706523 - 0.112925802 Hartree
68 BD(1)C7(C8) 7s(35.09%)p1.85(64.85%)d0.00(0.07%) 0.985867330 - -0.009917497 Hartree
69 BD(1)C8(C7) 8s(35.60%)p1.81(64.33%)d0.00(0.06%) 1.005997247 - -0.019056967 Hartree
70 BD(1)C7(H10) 7s(29.58%)p2.38(70.35%)d0.00(0.07%) 1.251847300 - -0.127632377 Hartree
71 BD(1)H10(C7) 10s(100.00%) 0.741897305 - 0.113438061 Hartree
72 BD(1)C8(H9) 8s(29.41%)p2.40(70.52%)d0.00(0.07%) 1.251402452 - -0.135092871 Hartree
73 BD(1)H9(C8) 9s(100.00%) 0.742451752 - 0.104848577 Hartree
74 BD(1)C16(C17) 16s(32.56%)p2.07(67.39%)d0.00(0.05%) 1.038357768 - -0.093165727 Hartree
75 BD(1)C17(C16) 17s(33.49%)p1.98(66.44%)d0.00(0.07%) 0.958482392 - -0.054734370 Hartree
76 BD(1)C16(C21) 16s(33.35%)p2.00(66.60%)d0.00(0.05%) 1.039287790 - -0.094461360 Hartree
77 BD(1)C21(C16) 21s(33.39%)p1.99(66.54%)d0.00(0.07%) 0.962802862 - -0.052907514 Hartree
78 BD(1)C17(C18) 17s(36.30%)p1.75(63.64%)d0.00(0.07%) 1.004012977 - -0.043625760 Hartree
79 BD(1)C18(C17) 18s(35.20%)p1.84(64.73%)d0.00(0.07%) 0.990646035 - -0.036460504 Hartree
80 BD(2)C17(C18) 17s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.852277215 - -0.147312918 Hartree
81 BD(2)C18(C17) 18s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.974888109 - -0.142311858 Hartree
82 BD(1)C17(H26) 17s(30.13%)p2.32(69.80%)d0.00(0.07%) 1.267155076 - -0.167087778 Hartree
83 BD(1)H26(C17) 26s(100.00%) 0.725761425 - 0.093093770 Hartree
84 BD(1)C18(C19) 18s(34.21%)p1.92(65.72%)d0.00(0.07%) 0.999294094 - -0.052147240 Hartree
85 BD(1)C19(C18) 19s(35.23%)p1.84(64.70%)d0.00(0.07%) 0.997966161 - -0.053385449 Hartree
86 BD(1)C18(H25) 18s(30.53%)p2.27(69.41%)d0.00(0.07%) 1.271780320 - -0.156735499 Hartree
87 BD(1)H25(C18) 25s(100.00%) 0.721632052 - 0.107135584 Hartree
88 BD(1)C19(C20) 19s(35.05%)p1.85(64.88%)d0.00(0.07%) 0.998215811 - -0.055676115 Hartree
89 BD(1)C20(C19) 20s(34.13%)p1.93(65.81%)d0.00(0.07%) 0.999250252 - -0.054645294 Hartree
90 BD(1)C19(H24) 19s(29.64%)p2.37(70.28%)d0.00(0.08%) 1.268316708 - -0.161947380 Hartree
91 BD(1)H24(C19) 24s(100.00%) 0.725192541 - 0.100197667 Hartree
92 BD(1)C20(C21) 20s(35.39%)p1.82(64.54%)d0.00(0.07%) 0.989019046 - -0.035390331 Hartree
93 BD(1)C21(C20) 21s(36.34%)p1.75(63.60%)d0.00(0.06%) 1.005319196 - -0.042096585 Hartree
94 BD(2)C20(C21) 20s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.969384012 - -0.142569253 Hartree
95 BD(2)C21(C20) 21s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.868809941 - -0.147501326 Hartree
96 BD(1)C20(H23) 20s(30.42%)p2.28(69.51%)d0.00(0.07%) 1.271436576 - -0.156619151 Hartree
97 BD(1)H23(C20) 23s(100.00%) 0.721953757 - 0.106955874 Hartree
98 BD(1)C21(H22) 21s(30.18%)p2.31(69.75%)d0.00(0.07%) 1.261658283 - -0.165270051 Hartree
99 BD(1)H22(C21) 22s(100.00%) 0.731049352 - 0.091553619 Hartree
100 RY(1)C1 s(3.88%)p22.99(89.24%)d1.77(6.88%) 0.812277604 - -0.144775715 Hartree
101 RY(2)C1 s(3.50%)p27.26(95.50%)d0.29(1.00%) 0.005311800 - 1.120465434 Hartree
102 RY(3)C1 s(0.03%)p99.99(93.45%)d99.99(6.52%) 0.002883900 - 0.612359681 Hartree
103 RY(4)C1 s(39.38%)p0.09(3.40%)d1.45(57.22%) 0.002238044 - 0.856457531 Hartree
104 RY(5)C1 s(47.10%)p0.08(3.88%)d1.04(49.02%) 0.000892393 - 1.656965932 Hartree
105 RY(6)C1 s(14.29%)p0.32(4.59%)d5.68(81.12%) 0.000729990 - 1.433791687 Hartree
106 RY(7)C1 s(21.45%)p0.02(0.34%)d3.65(78.21%) 0.000134201 - 2.192245524 Hartree
107 RY(8)C1 s(22.06%)p0.11(2.41%)d3.42(75.54%) 0.000048524 - 2.365457886 Hartree
108 RY(9)C1 s(4.66%)p1.40(6.51%)d19.08(88.83%) 0.000025735 - 2.259715667 Hartree
109 RY(10)C1 s(43.68%)p0.02(0.98%)d1.27(55.34%) 0.000021778 - 2.175985073 Hartree
110 RY(1)C2 s(0.08%)p99.99(95.74%)d50.49(4.17%) 0.000009934 - 3.146331108 Hartree
111 RY(2)C2 s(0.03%)p99.99(89.26%)d99.99(10.70%) 0.006802466 - 0.985538824 Hartree
112 RY(3)C2 s(0.05%)p99.99(80.20%)d99.99(19.75%) 0.004351917 - 0.747976262 Hartree
113 RY(4)C2 s(43.20%)p0.07(2.92%)d1.25(53.88%) 0.002459153 - 0.873676384 Hartree
114 RY(5)C2 s(15.16%)p0.64(9.71%)d4.96(75.13%) 0.001236004 - 1.532876285 Hartree
115 RY(6)C2 s(0.61%)p24.89(15.26%)d99.99(84.13%) 0.000446766 - 1.869111647 Hartree
116 RY(7)C2 s(11.61%)p0.10(1.13%)d7.52(87.26%) 0.000234591 - 1.843550717 Hartree
117 RY(8)C2 s(29.52%)p0.09(2.75%)d2.29(67.73%) 0.000118045 - 2.066320180 Hartree
118 RY(9)C2 s(2.86%)p1.13(3.23%)d32.86(93.91%) 0.000074288 - 1.969672791 Hartree
119 RY(10)C2 s(96.72%)p0.00(0.28%)d0.03(2.99%) 0.000045869 - 1.938344405 Hartree
120 RY(1)C3 s(0.17%)p99.99(95.38%)d26.21(4.45%) 0.000010928 - 4.176118172 Hartree
121 RY(2)C3 s(5.88%)p14.90(87.63%)d1.10(6.49%) 0.005408590 - 1.102870134 Hartree
122 RY(3)C3 s(0.41%)p99.99(96.55%)d7.46(3.04%) 0.004478001 - 1.227802624 Hartree
123 RY(4)C3 s(0.42%)p0.13(0.05%)d99.99(99.53%) 0.002707170 - 0.741770627 Hartree
124 RY(5)C3 s(79.87%)p0.04(2.92%)d0.22(17.22%) 0.000778294 - 1.914974247 Hartree
125 RY(6)C3 s(4.97%)p0.60(2.99%)d18.53(92.04%) 0.000457868 - 1.353391730 Hartree
126 RY(7)C3 s(10.08%)p0.49(4.94%)d8.43(84.97%) 0.000169119 - 2.340551363 Hartree
127 RY(8)C3 s(82.67%)p0.02(1.86%)d0.19(15.47%) 0.000146999 - 1.848957733 Hartree
128 RY(9)C3 s(12.41%)p0.59(7.33%)d6.47(80.26%) 0.000064487 - 3.820632475 Hartree
129 RY(10)C3 s(3.19%)p0.14(0.45%)d30.22(96.36%) 0.000032585 - 2.422479006 Hartree
130 RY(1)C4 s(0.24%)p99.99(93.01%)d28.73(6.76%) 0.000017188 - 2.298196235 Hartree
131 RY(2)C4 s(0.83%)p99.99(96.73%)d2.92(2.44%) 0.004484410 - 1.236134231 Hartree
132 RY(3)C4 s(0.07%)p99.99(43.47%)d99.99(56.46%) 0.002437007 - 0.787692068 Hartree
133 RY(4)C4 s(1.98%)p24.76(49.09%)d24.68(48.93%) 0.000713778 - 1.349263989 Hartree
134 RY(5)C4 s(92.88%)p0.03(2.37%)d0.05(4.75%) 0.000488183 - 1.252501700 Hartree
135 RY(6)C4 s(5.49%)p0.28(1.51%)d16.94(93.00%) 0.000170152 - 1.070479253 Hartree
136 RY(7)C4 s(64.50%)p0.04(2.74%)d0.51(32.76%) 0.000094344 - 2.381291030 Hartree
137 RY(8)C4 s(31.00%)p0.14(4.27%)d2.09(64.72%) 0.000037789 - 3.411188135 Hartree
138 RY(9)C4 s(2.66%)p2.10(5.59%)d34.43(91.75%) 0.000028732 - 2.774421870 Hartree
139 RY(10)C4 s(0.41%)p3.34(1.38%)d99.99(98.20%) 0.000010916 - 1.946806397 Hartree
140 RY(1)C5 s(0.12%)p99.99(92.90%)d58.25(6.98%) 0.000004364 - 2.228955541 Hartree
141 RY(2)C5 s(0.34%)p99.99(98.64%)d2.96(1.02%) 0.004875501 - 1.251406787 Hartree
142 RY(3)C5 s(0.06%)p99.99(14.18%)d99.99(85.77%) 0.002518253 - 0.711045420 Hartree
143 RY(4)C5 s(0.15%)p99.99(76.06%)d99.99(23.79%) 0.000604181 - 1.743347715 Hartree
144 RY(5)C5 s(85.63%)p0.00(0.25%)d0.16(14.12%) 0.000373446 - 0.885162053 Hartree
145 RY(6)C5 s(13.12%)p0.10(1.35%)d6.52(85.53%) 0.000177452 - 1.219888015 Hartree
146 RY(7)C5 s(96.28%)p0.00(0.05%)d0.04(3.67%) 0.000108987 - 2.161492778 Hartree
147 RY(8)C5 s(0.10%)p61.06(6.15%)d99.99(93.75%) 0.000042717 - 4.151714959 Hartree
148 RY(9)C5 s(0.69%)p12.92(8.86%)d99.99(90.45%) 0.000003656 - 2.050086863 Hartree
149 RY(10)C5 s(3.58%)p0.49(1.75%)d26.47(94.68%) 0.000001665 - 1.847032323 Hartree
150 RY(1)C6 s(0.22%)p99.99(92.16%)d34.45(7.62%) 0.000000732 - 2.293517135 Hartree
151 RY(2)C6 s(0.00%)p1.00(98.91%)d0.01(1.09%) 0.004592733 - 1.262021946 Hartree
152 RY(3)C6 s(0.00%)p1.00(0.33%)d99.99(99.67%) 0.002199887 - 0.708658459 Hartree
153 RY(4)C6 s(0.00%)p1.00(88.94%)d0.12(11.06%) 0.000608586 - 1.925434429 Hartree
154 RY(5)C6 s(0.05%)p21.78(1.15%)d99.99(98.79%) 0.000361242 - 0.708512785 Hartree
155 RY(6)C6 s(97.50%)p0.00(0.10%)d0.02(2.40%) 0.000123237 - 2.335426762 Hartree
156 RY(7)C6 s(98.30%)p0.00(0.04%)d0.02(1.66%) 0.000103275 - 1.015079579 Hartree
157 RY(8)C6 s(0.56%)p13.63(7.66%)d99.99(91.77%) 0.000038110 - 4.176024459 Hartree
158 RY(9)C6 s(3.35%)p0.10(0.34%)d28.78(96.32%) 0.000003426 - 2.141609168 Hartree
159 RY(10)C6 s(0.08%)p99.99(10.54%)d99.99(89.37%) 0.000000557 - 2.308039596 Hartree
160 RY(1)C7 s(0.10%)p99.99(92.71%)d69.34(7.18%) 0.000000199 - 1.700957501 Hartree
161 RY(2)C7 s(0.18%)p99.99(98.80%)d5.64(1.02%) 0.004737184 - 1.255264953 Hartree
162 RY(3)C7 s(0.00%)p1.00(4.18%)d22.91(95.82%) 0.002471876 - 0.710895840 Hartree
163 RY(4)C7 s(0.12%)p99.99(85.20%)d99.99(14.68%) 0.000574864 - 1.878416266 Hartree
164 RY(5)C7 s(78.94%)p0.00(0.11%)d0.27(20.95%) 0.000377994 - 0.757371508 Hartree
165 RY(6)C7 s(19.90%)p0.06(1.27%)d3.96(78.83%) 0.000151539 - 1.291194534 Hartree
166 RY(7)C7 s(96.94%)p0.00(0.05%)d0.03(3.01%) 0.000109921 - 2.067749937 Hartree
167 RY(8)C7 s(0.42%)p16.12(6.71%)d99.99(92.87%) 0.000042794 - 4.173829660 Hartree
168 RY(9)C7 s(1.16%)p6.17(7.14%)d79.29(91.70%) 0.000002680 - 2.136455213 Hartree
169 RY(10)C7 s(2.31%)p1.73(4.00%)d40.50(93.68%) 0.000000399 - 1.916214532 Hartree
170 RY(1)C8 s(0.07%)p99.99(93.36%)d95.85(6.57%) 0.000000794 - 2.123248375 Hartree
171 RY(2)C8 s(0.40%)p99.99(96.60%)d7.57(3.01%) 0.004859768 - 1.239759873 Hartree
172 RY(3)C8 s(0.01%)p99.99(36.77%)d99.99(63.22%) 0.002163535 - 0.788850084 Hartree
173 RY(4)C8 s(0.33%)p99.99(56.00%)d99.99(43.67%) 0.000799221 - 1.433902916 Hartree
174 RY(5)C8 s(96.17%)p0.01(0.99%)d0.03(2.84%) 0.000425600 - 1.161544208 Hartree
175 RY(6)C8 s(6.56%)p0.42(2.74%)d13.83(90.70%) 0.000185746 - 1.062095337 Hartree
176 RY(7)C8 s(79.32%)p0.02(1.22%)d0.25(19.46%) 0.000084295 - 2.357266438 Hartree
177 RY(8)C8 s(15.71%)p0.27(4.31%)d5.09(79.98%) 0.000038728 - 3.752953333 Hartree
178 RY(9)C8 s(1.21%)p2.76(3.34%)d78.87(95.45%) 0.000010104 - 2.366686985 Hartree
179 RY(10)C8 s(0.29%)p16.54(4.87%)d99.99(94.83%) 0.000005403 - 2.042997867 Hartree
180 RY(1)H9 s(100.00%) 0.000002723 - 2.191130293 Hartree
181 RY(1)H10 s(100.00%) 0.000866571 - 0.586253701 Hartree
182 RY(1)H11 s(100.00%) 0.000723006 - 0.570742760 Hartree
183 RY(1)H12 s(100.00%) 0.000706056 - 0.571095550 Hartree
184 RY(1)H13 s(100.00%) 0.000720684 - 0.570792988 Hartree
185 RY(1)Br14 s(7.80%)p5.17(40.34%)d6.65(51.86%) 0.001176289 - 0.609944289 Hartree
186 RY(2)Br14 s(2.87%)p11.88(34.08%)d21.99(63.05%) 0.001526821 - 0.550025585 Hartree
187 RY(3)Br14 s(7.94%)p6.38(50.69%)d5.21(41.36%) 0.000960619 - 0.609044164 Hartree
188 RY(4)Br14 s(48.49%)p0.57(27.48%)d0.50(24.02%) 0.000730901 - 0.536077613 Hartree
189 RY(5)Br14 s(7.45%)p4.01(29.88%)d8.41(62.67%) 0.000175836 - 0.550659828 Hartree
190 RY(6)Br14 s(7.35%)p4.07(29.94%)d8.53(62.71%) 0.000069959 - 1.081797586 Hartree
191 RY(7)Br14 s(4.68%)p1.73(8.09%)d18.63(87.23%) 0.000063002 - 0.828742760 Hartree
192 RY(8)Br14 s(17.46%)p1.14(19.88%)d3.59(62.66%) 0.000035480 - 0.571178953 Hartree
193 RY(9)Br14 s(87.53%)p0.09(7.91%)d0.05(4.56%) 0.000032414 - 0.621042245 Hartree
194 RY(10)Br14 s(12.95%)p3.80(49.28%)d2.92(37.77%) 0.000023255 - 4.376052157 Hartree
195 RY(11)Br14 s(95.51%)p0.03(2.86%)d0.02(1.63%) 0.000007221 - 2.441090247 Hartree
196 RY(12)Br14 s(99.89%)p0.00(0.09%)d0.00(0.03%) 0.000000664 - 38.163168233 Hartree
197 RY(1)H15 s(100.00%) 0.000000138 - 38.663516635 Hartree
198 RY(1)C16 s(0.34%)p99.99(94.82%)d14.17(4.84%) 0.001325630 - 0.672072803 Hartree
199 RY(2)C16 s(2.27%)p40.49(91.86%)d2.59(5.87%) 0.005851660 - 1.196361131 Hartree
200 RY(3)C16 s(0.02%)p14.81(0.24%)d99.99(99.75%) 0.004715144 - 1.241520890 Hartree
201 RY(4)C16 s(16.17%)p4.84(78.28%)d0.34(5.55%) 0.000631048 - 1.849531154 Hartree
202 RY(5)C16 s(59.79%)p0.26(15.49%)d0.41(24.73%) 0.000391295 - 0.780331134 Hartree
203 RY(6)C16 s(4.51%)p2.28(10.27%)d18.89(85.22%) 0.000297755 - 1.259851703 Hartree
204 RY(7)C16 s(53.15%)p0.03(1.56%)d0.85(45.29%) 0.000250639 - 1.716361425 Hartree
205 RY(8)C16 s(26.03%)p0.15(3.96%)d2.69(70.02%) 0.000147723 - 2.792032188 Hartree
206 RY(9)C16 s(35.70%)p0.10(3.53%)d1.70(60.77%) 0.000081983 - 2.780035105 Hartree
207 RY(10)C16 s(2.10%)p0.04(0.09%)d46.55(97.80%) 0.000019153 - 2.973761272 Hartree
208 RY(1)C17 s(0.33%)p99.99(92.71%)d21.05(6.96%) 0.000001487 - 2.278945820 Hartree
209 RY(2)C17 s(1.44%)p66.27(95.27%)d2.29(3.29%) 0.004790889 - 1.222315746 Hartree
210 RY(3)C17 s(0.00%)p1.00(28.91%)d2.46(71.09%) 0.002334165 - 0.799971211 Hartree
211 RY(4)C17 s(0.00%)p1.00(59.98%)d0.67(40.02%) 0.000754962 - 1.510241232 Hartree
212 RY(5)C17 s(84.12%)p0.04(3.17%)d0.15(12.71%) 0.000276397 - 1.053316652 Hartree
213 RY(6)C17 s(21.22%)p0.08(1.71%)d3.63(77.07%) 0.000174812 - 1.137653458 Hartree
214 RY(7)C17 s(73.96%)p0.03(2.17%)d0.32(23.87%) 0.000078914 - 2.366307615 Hartree
215 RY(8)C17 s(17.22%)p0.27(4.61%)d4.54(78.16%) 0.000030174 - 3.548141584 Hartree
216 RY(9)C17 s(0.54%)p14.21(7.68%)d99.99(91.78%) 0.000005431 - 2.497765750 Hartree
217 RY(10)C17 s(1.25%)p3.20(3.99%)d75.98(94.76%) 0.000002808 - 1.908332035 Hartree
218 RY(1)C18 s(0.03%)p99.99(92.75%)d99.99(7.21%) 0.000000831 - 2.081814849 Hartree
219 RY(2)C18 s(0.17%)p99.99(98.92%)d5.48(0.91%) 0.004837923 - 1.229405737 Hartree
220 RY(3)C18 s(0.05%)p88.45(4.86%)d99.99(95.09%) 0.002526830 - 0.686301947 Hartree
221 RY(4)C18 s(0.01%)p99.99(84.99%)d99.99(15.00%) 0.000339294 - 1.829020124 Hartree
222 RY(5)C18 s(57.73%)p0.00(0.18%)d0.73(42.09%) 0.000297640 - 0.745220820 Hartree
223 RY(6)C18 s(41.02%)p0.02(1.02%)d1.41(57.96%) 0.000156496 - 1.582594586 Hartree
224 RY(7)C18 s(97.39%)p0.00(0.10%)d0.03(2.51%) 0.000096579 - 1.783709355 Hartree
225 RY(8)C18 s(1.39%)p4.74(6.59%)d66.18(92.02%) 0.000045547 - 4.098304162 Hartree
226 RY(9)C18 s(0.05%)p99.99(9.91%)d99.99(90.04%) 0.000003234 - 2.121212042 Hartree
227 RY(10)C18 s(2.22%)p0.40(0.88%)d43.66(96.90%) 0.000000427 - 1.688743601 Hartree
228 RY(1)C19 s(0.35%)p99.99(91.79%)d22.32(7.86%) 0.000000591 - 2.283306368 Hartree
229 RY(2)C19 s(0.00%)p1.00(98.74%)d0.01(1.26%) 0.004747929 - 1.243027260 Hartree
230 RY(3)C19 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.002082853 - 0.701519558 Hartree
231 RY(4)C19 s(0.00%)p1.00(85.30%)d0.17(14.70%) 0.000565092 - 1.888070899 Hartree
232 RY(5)C19 s(0.69%)p1.92(1.33%)d99.99(97.97%) 0.000184735 - 0.717449959 Hartree
233 RY(6)C19 s(95.06%)p0.00(0.09%)d0.05(4.86%) 0.000138124 - 2.273281162 Hartree
234 RY(7)C19 s(96.37%)p0.00(0.32%)d0.03(3.30%) 0.000107107 - 1.183775631 Hartree
235 RY(8)C19 s(1.81%)p3.93(7.11%)d50.39(91.08%) 0.000030594 - 3.903951453 Hartree
236 RY(9)C19 s(3.57%)p1.82(6.50%)d25.21(89.94%) 0.000003351 - 2.105120886 Hartree
237 RY(10)C19 s(2.22%)p4.05(8.97%)d40.07(88.82%) 0.000000124 - 2.039782711 Hartree
238 RY(1)C20 s(0.04%)p99.99(92.96%)d99.99(7.00%) 0.000000162 - 1.888041755 Hartree
239 RY(2)C20 s(0.22%)p99.99(98.86%)d4.21(0.92%) 0.004951449 - 1.226333945 Hartree
240 RY(3)C20 s(0.02%)p99.99(7.97%)d99.99(92.01%) 0.002546905 - 0.691550188 Hartree
241 RY(4)C20 s(0.02%)p99.99(82.00%)d99.99(17.99%) 0.000359832 - 1.787417103 Hartree
242 RY(5)C20 s(68.51%)p0.00(0.09%)d0.46(31.40%) 0.000294622 - 0.787091081 Hartree
243 RY(6)C20 s(30.24%)p0.04(1.15%)d2.27(68.61%) 0.000177236 - 1.429078640 Hartree
244 RY(7)C20 s(96.62%)p0.00(0.13%)d0.03(3.25%) 0.000099966 - 1.894296052 Hartree
245 RY(8)C20 s(1.66%)p3.98(6.60%)d55.30(91.74%) 0.000044587 - 4.121774040 Hartree
246 RY(9)C20 s(0.42%)p20.19(8.43%)d99.99(91.15%) 0.000003466 - 2.136649712 Hartree
247 RY(10)C20 s(2.31%)p0.88(2.03%)d41.32(95.65%) 0.000000764 - 1.775159710 Hartree
248 RY(1)C21 s(0.18%)p99.99(91.97%)d43.32(7.85%) 0.000000380 - 2.193518387 Hartree
249 RY(2)C21 s(1.46%)p65.81(96.01%)d1.74(2.53%) 0.004284340 - 1.239198142 Hartree
250 RY(3)C21 s(0.00%)p1.00(39.85%)d1.51(60.15%) 0.002244118 - 0.800970655 Hartree
251 RY(4)C21 s(0.25%)p99.99(51.62%)d99.99(48.13%) 0.000729329 - 1.364382987 Hartree
252 RY(5)C21 s(91.55%)p0.03(2.50%)d0.06(5.94%) 0.000295811 - 1.178040294 Hartree
253 RY(6)C21 s(15.45%)p0.12(1.84%)d5.35(82.71%) 0.000165421 - 1.060693652 Hartree
254 RY(7)C21 s(65.01%)p0.05(3.06%)d0.49(31.93%) 0.000080539 - 2.443316543 Hartree
255 RY(8)C21 s(24.39%)p0.20(4.90%)d2.90(70.71%) 0.000033995 - 3.407012986 Hartree
256 RY(9)C21 s(0.22%)p38.29(8.42%)d99.99(91.36%) 0.000011193 - 2.688246615 Hartree
257 RY(10)C21 s(1.58%)p0.01(0.02%)d62.22(98.40%) 0.000008998 - 1.720563749 Hartree
258 RY(1)H22 s(100.00%) 0.000000674 - 2.281274771 Hartree
259 RY(1)H23 s(100.00%) 0.000795378 - 0.619814367 Hartree
260 RY(1)H24 s(100.00%) 0.000632643 - 0.555731669 Hartree
261 RY(1)H25 s(100.00%) 0.000637582 - 0.553090123 Hartree
262 RY(1)H26 s(100.00%) 0.000633298 - 0.555674266 Hartree
263 RY(1)H27 s(100.00%) 0.000834624 - 0.568824291 Hartree
264 0.001224682 - 0.619446046 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 995 1.999995528 - -10.307360019 Hartree
2 CR(1)C2 996 1.999993214 - -10.295711470 Hartree
3 CR(1)C3 997 1.999996185 - -10.230880325 Hartree
4 CR(1)C4 998 1.999996325 - -10.212892575 Hartree
5 CR(1)C5 999 1.999996307 - -10.207150764 Hartree
6 CR(1)C6 1000 1.999996334 - -10.208493208 Hartree
7 CR(1)C7 1001 1.999996308 - -10.206642716 Hartree
8 CR(1)C8 1002 1.999996362 - -10.213652537 Hartree
9 CR(1)Br14 1003 2.000000000 - -475.254136748 Hartree
10 CR(2)Br14 1004 1.999999895 - -50.518860724 Hartree
11 CR(3)Br14 1005 1.999891881 - -27.637976067 Hartree
12 CR(4)Br14 1006 1.999999950 - -22.898089033 Hartree
13 CR(5)Br14 1007 1.999994423 - -40.071136147 Hartree
14 CR(6)Br14 1008 1.999999726 - -22.909202658 Hartree
15 CR(7)Br14 1009 1.999968999 - -40.075926801 Hartree
16 CR(8)Br14 1010 1.999999953 - -22.898022329 Hartree
17 CR(9)Br14 1011 1.999994739 - -40.071112393 Hartree
18 CR(10)Br14 1012 1.999996068 - -2.676875531 Hartree
19 CR(11)Br14 1013 1.999998259 - -2.666810874 Hartree
20 CR(12)Br14 1014 1.999996184 - -2.676822028 Hartree
21 CR(13)Br14 1015 1.999992279 - -2.676956302 Hartree
22 CR(14)Br14 1016 1.999996550 - -2.670154362 Hartree
23 CR(1)C16 1017 1.999996586 - -10.261361891 Hartree
24 CR(1)C17 1018 1.999996309 - -10.254651739 Hartree
25 CR(1)C18 1019 1.999996187 - -10.234436793 Hartree
26 CR(1)C19 1020 1.999996299 - -10.256127345 Hartree
27 CR(1)C20 1021 1.999996202 - -10.235584895 Hartree
28 CR(1)C21 1022 1.999996274 - -10.253810743 Hartree
29 LP(1)Br14 1023 1.996644080 - -0.730532508 Hartree
30 LP(2)Br14 1024 1.982877445 - -0.312600721 Hartree
31 LP(3)Br14 1025 1.894848131 - -0.313337264 Hartree
32 BD(1)C1-C2 1026, 1027 1.980021831 - -0.644941751 Hartree
33 BD(1)C1-C16 1028, 1029 1.981765773 - -0.672112426 Hartree
34 BD(2)C1-C16 1030, 1031 1.528488393 - -0.303932491 Hartree
35 BD(1)C1-H27 1032, 1033 1.980487374 - -0.554034033 Hartree
36 BD(1)C2-C3 1034, 1035 1.971881671 - -0.602653182 Hartree
37 BD(1)C2-Br14 1036, 1037 1.907840257 - -0.501682439 Hartree
38 BD(1)C2-H15 1038, 1039 1.982114942 - -0.545146132 Hartree
39 BD(1)C3-C4 1040, 1041 1.975945587 - -0.605763875 Hartree
40 BD(1)C3-C8 1042, 1043 1.971915829 - -0.604736550 Hartree
41 BD(2)C3-C8 1044, 1045 1.650288187 - -0.265791585 Hartree
42 BD(1)C4-C5 1046, 1047 1.979722721 - -0.600516535 Hartree
43 BD(2)C4-C5 1048, 1049 1.663093923 - -0.260893090 Hartree
44 BD(1)C4-H13 1050, 1051 1.981642324 - -0.501122951 Hartree
45 BD(1)C5-C6 1052, 1053 1.982047653 - -0.596337641 Hartree
46 BD(1)C5-H12 1054, 1055 1.982719304 - -0.493122702 Hartree
47 BD(1)C6-C7 1056, 1057 1.982098139 - -0.597601131 Hartree
48 BD(2)C6-C7 1058, 1059 1.637628141 - -0.256622669 Hartree
49 BD(1)C6-H11 1060, 1061 1.983093972 - -0.493681735 Hartree
50 BD(1)C7-C8 1062, 1063 1.979037948 - -0.598842575 Hartree
51 BD(1)C7-H10 1064, 1065 1.982322216 - -0.493036209 Hartree
52 BD(1)C8-H9 1066, 1067 1.982127709 - -0.499202322 Hartree
53 BD(1)C16-C17 1068, 1069 1.975130427 - -0.624616827 Hartree
54 BD(1)C16-C21 1070, 1071 1.976650732 - -0.627935807 Hartree
55 BD(1)C17-C18 1072, 1073 1.983113533 - -0.640194182 Hartree
56 BD(2)C17-C18 1074, 1075 1.633612140 - -0.289883321 Hartree
57 BD(1)C17-H26 1076, 1077 1.982331779 - -0.528015076 Hartree
58 BD(1)C18-C19 1078, 1079 1.983444936 - -0.630950239 Hartree
59 BD(1)C18-H25 1080, 1081 1.981725659 - -0.515920716 Hartree
60 BD(1)C19-C20 1082, 1083 1.983486769 - -0.629619391 Hartree
61 BD(1)C19-H24 1084, 1085 1.983405790 - -0.523781857 Hartree
62 BD(1)C20-C21 1086, 1087 1.982873170 - -0.640488845 Hartree
63 BD(2)C20-C21 1088, 1089 1.653845776 - -0.291230578 Hartree
64 BD(1)C20-H23 1090, 1091 1.981915081 - -0.516004488 Hartree
65 BD(1)C21-H22 1092, 1093 1.981497849 - -0.530142524 Hartree
66 LV(1)C19 1092, 1093 0.812277604 - -0.144775715 Hartree
67 BD*(1)C1-C2 0.020892265 - 0.373822185 Hartree
68 BD*(1)C1-C16 0.019405156 - 0.517851181 Hartree
69 BD*(2)C1-C16 0.166346542 - -0.032376176 Hartree
70 BD*(1)C1-H27 0.012228218 - 0.430534691 Hartree
71 BD*(1)C2-C3 0.030125623 - 0.388213997 Hartree
72 BD*(1)C2-Br14 0.085639966 - -0.012761704 Hartree
73 BD*(1)C2-H15 0.015703715 - 0.447788681 Hartree
74 BD*(1)C3-C4 0.023132124 - 0.549258477 Hartree
75 BD*(1)C3-C8 0.021329072 - 0.553203934 Hartree
76 BD*(2)C3-C8 0.371261141 β 0.014769357 Hartree
77 BD*(1)C4-C5 0.013186508 β 0.574444805 Hartree
78 BD*(2)C4-C5 0.296443929 β 0.023073420 Hartree
79 BD*(1)C4-H13 0.012846178 β 0.466224085 Hartree
80 BD*(1)C5-C6 0.014254246 β 0.564989209 Hartree
81 BD*(1)C5-H12 0.011406408 β 0.478764899 Hartree
82 BD*(1)C6-C7 0.014072340 β 0.569683126 Hartree
83 BD*(2)C6-C7 0.305785039 β 0.024851620 Hartree
84 BD*(1)C6-H11 0.011484194 β 0.479197633 Hartree
85 BD*(1)C7-C8 0.012826630 β 0.569868110 Hartree
86 BD*(1)C7-H10 0.011422390 β 0.478841893 Hartree
87 BD*(1)C8-H9 0.011726495 β 0.468958028 Hartree
88 BD*(1)C16-C17 0.021709734 β 0.476716731 Hartree
89 BD*(1)C16-C21 0.025439921 β 0.480566932 Hartree
90 BD*(1)C17-C18 0.011545479 β 0.560107918 Hartree
91 BD*(2)C17-C18 0.193553185 β 0.000258545 Hartree
92 BD*(1)C17-H26 0.010584722 β 0.454021068 Hartree
93 BD*(1)C18-C19 0.013815319 β 0.525417551 Hartree
94 BD*(1)C18-H25 0.011686714 β 0.466320801 Hartree
95 BD*(1)C19-C20 0.013979294 β 0.519297982 Hartree
96 BD*(1)C19-H24 0.010103459 β 0.462032144 Hartree
97 BD*(1)C20-C21 0.011465072 β 0.563001929 Hartree
98 BD*(2)C20-C21 0.184348177 β 0.001159999 Hartree
99 BD*(1)C20-H23 0.011475252 β 0.466341211 Hartree
100 BD*(1)C21-H22 0.011209786 β 0.456426093 Hartree
101 RY(1)C1 1094 0.005311800 β 1.120465434 Hartree
102 RY(2)C1 1095 0.002883900 β 0.612359681 Hartree
103 RY(3)C1 1096 0.002238044 β 0.856457531 Hartree
104 RY(4)C1 1097 0.000892393 β 1.656965932 Hartree
105 RY(5)C1 1098 0.000729990 β 1.433791687 Hartree
106 RY(6)C1 1099 0.000134201 β 2.192245524 Hartree
107 RY(7)C1 1100 0.000048524 β 2.365457886 Hartree
108 RY(8)C1 1101 0.000025735 β 2.259715667 Hartree
109 RY(9)C1 1102 0.000021778 β 2.175985073 Hartree
110 RY(10)C1 1103 0.000009934 β 3.146331108 Hartree
111 RY(1)C2 1104 0.006802466 β 0.985538824 Hartree
112 RY(2)C2 1105 0.004351917 β 0.747976262 Hartree
113 RY(3)C2 1106 0.002459153 β 0.873676384 Hartree
114 RY(4)C2 1107 0.001236004 β 1.532876285 Hartree
115 RY(5)C2 1108 0.000446766 β 1.869111647 Hartree
116 RY(6)C2 1109 0.000234591 β 1.843550717 Hartree
117 RY(7)C2 1110 0.000118045 β 2.066320180 Hartree
118 RY(8)C2 1111 0.000074288 β 1.969672791 Hartree
119 RY(9)C2 1112 0.000045869 β 1.938344405 Hartree
120 RY(10)C2 1113 0.000010928 β 4.176118172 Hartree
121 RY(1)C3 1114 0.005408590 β 1.102870134 Hartree
122 RY(2)C3 1115 0.004478001 β 1.227802624 Hartree
123 RY(3)C3 1116 0.002707170 β 0.741770627 Hartree
124 RY(4)C3 1117 0.000778294 β 1.914974247 Hartree
125 RY(5)C3 1118 0.000457868 β 1.353391730 Hartree
126 RY(6)C3 1119 0.000169119 β 2.340551363 Hartree
127 RY(7)C3 1120 0.000146999 β 1.848957733 Hartree
128 RY(8)C3 1121 0.000064487 β 3.820632475 Hartree
129 RY(9)C3 1122 0.000032585 β 2.422479006 Hartree
130 RY(10)C3 1123 0.000017188 β 2.298196235 Hartree
131 RY(1)C4 1124 0.004484410 β 1.236134231 Hartree
132 RY(2)C4 1125 0.002437007 β 0.787692068 Hartree
133 RY(3)C4 1126 0.000713778 β 1.349263989 Hartree
134 RY(4)C4 1127 0.000488183 β 1.252501700 Hartree
135 RY(5)C4 1128 0.000170152 β 1.070479253 Hartree
136 RY(6)C4 1129 0.000094344 β 2.381291030 Hartree
137 RY(7)C4 1130 0.000037789 β 3.411188135 Hartree
138 RY(8)C4 1131 0.000028732 β 2.774421870 Hartree
139 RY(9)C4 1132 0.000010916 β 1.946806397 Hartree
140 RY(10)C4 1133 0.000004364 β 2.228955541 Hartree
141 RY(1)C5 1134 0.004875501 β 1.251406787 Hartree
142 RY(2)C5 1135 0.002518253 β 0.711045420 Hartree
143 RY(3)C5 1136 0.000604181 β 1.743347715 Hartree
144 RY(4)C5 1137 0.000373446 β 0.885162053 Hartree
145 RY(5)C5 1138 0.000177452 β 1.219888015 Hartree
146 RY(6)C5 1139 0.000108987 β 2.161492778 Hartree
147 RY(7)C5 1140 0.000042717 β 4.151714959 Hartree
148 RY(8)C5 1141 0.000003656 β 2.050086863 Hartree
149 RY(9)C5 1142 0.000001665 β 1.847032323 Hartree
150 RY(10)C5 1143 0.000000732 β 2.293517135 Hartree
151 RY(1)C6 1144 0.004592733 β 1.262021946 Hartree
152 RY(2)C6 1145 0.002199887 β 0.708658459 Hartree
153 RY(3)C6 1146 0.000608586 β 1.925434429 Hartree
154 RY(4)C6 1147 0.000361242 β 0.708512785 Hartree
155 RY(5)C6 1148 0.000123237 β 2.335426762 Hartree
156 RY(6)C6 1149 0.000103275 β 1.015079579 Hartree
157 RY(7)C6 1150 0.000038110 β 4.176024459 Hartree
158 RY(8)C6 1151 0.000003426 β 2.141609168 Hartree
159 RY(9)C6 1152 0.000000557 β 2.308039596 Hartree
160 RY(10)C6 1153 0.000000199 β 1.700957501 Hartree
161 RY(1)C7 1154 0.004737184 β 1.255264953 Hartree
162 RY(2)C7 1155 0.002471876 β 0.710895840 Hartree
163 RY(3)C7 1156 0.000574864 β 1.878416266 Hartree
164 RY(4)C7 1157 0.000377994 β 0.757371508 Hartree
165 RY(5)C7 1158 0.000151539 β 1.291194534 Hartree
166 RY(6)C7 1159 0.000109921 β 2.067749937 Hartree
167 RY(7)C7 1160 0.000042794 β 4.173829660 Hartree
168 RY(8)C7 1161 0.000002680 β 2.136455213 Hartree
169 RY(9)C7 1162 0.000000399 β 1.916214532 Hartree
170 RY(10)C7 1163 0.000000794 β 2.123248375 Hartree
171 RY(1)C8 1164 0.004859768 β 1.239759873 Hartree
172 RY(2)C8 1165 0.002163535 β 0.788850084 Hartree
173 RY(3)C8 1166 0.000799221 β 1.433902916 Hartree
174 RY(4)C8 1167 0.000425600 β 1.161544208 Hartree
175 RY(5)C8 1168 0.000185746 β 1.062095337 Hartree
176 RY(6)C8 1169 0.000084295 β 2.357266438 Hartree
177 RY(7)C8 1170 0.000038728 β 3.752953333 Hartree
178 RY(8)C8 1171 0.000010104 β 2.366686985 Hartree
179 RY(9)C8 1172 0.000005403 β 2.042997867 Hartree
180 RY(10)C8 1173 0.000002723 β 2.191130293 Hartree
181 RY(1)H9 1174 0.000866571 β 0.586253701 Hartree
182 RY(1)H10 1175 0.000723006 β 0.570742760 Hartree
183 RY(1)H11 1176 0.000706056 β 0.571095550 Hartree
184 RY(1)H12 1177 0.000720684 β 0.570792988 Hartree
185 RY(1)H13 1178 0.001176289 β 0.609944289 Hartree
186 RY(1)Br14 1179 0.001526821 β 0.550025585 Hartree
187 RY(2)Br14 1180 0.000960619 β 0.609044164 Hartree
188 RY(3)Br14 1181 0.000730901 β 0.536077613 Hartree
189 RY(4)Br14 1182 0.000175836 β 0.550659828 Hartree
190 RY(5)Br14 1183 0.000069959 β 1.081797586 Hartree
191 RY(6)Br14 1184 0.000063002 β 0.828742760 Hartree
192 RY(7)Br14 1185 0.000035480 β 0.571178953 Hartree
193 RY(8)Br14 1186 0.000032414 β 0.621042245 Hartree
194 RY(9)Br14 1187 0.000023255 β 4.376052157 Hartree
195 RY(10)Br14 1188 0.000007221 β 2.441090247 Hartree
196 RY(11)Br14 1189 0.000000664 β 38.163168233 Hartree
197 RY(12)Br14 1190 0.000000138 β 38.663516635 Hartree
198 RY(1)H15 1191 0.001325630 β 0.672072803 Hartree
199 RY(1)C16 1192 0.005851660 β 1.196361131 Hartree
200 RY(2)C16 1193 0.004715144 β 1.241520890 Hartree
201 RY(3)C16 1194 0.000631048 β 1.849531154 Hartree
202 RY(4)C16 1195 0.000391295 β 0.780331134 Hartree
203 RY(5)C16 1196 0.000297755 β 1.259851703 Hartree
204 RY(6)C16 1197 0.000250639 β 1.716361425 Hartree
205 RY(7)C16 1198 0.000147723 β 2.792032188 Hartree
206 RY(8)C16 1199 0.000081983 β 2.780035105 Hartree
207 RY(9)C16 1200 0.000019153 β 2.973761272 Hartree
208 RY(10)C16 1201 0.000001487 β 2.278945820 Hartree
209 RY(1)C17 1202 0.004790889 β 1.222315746 Hartree
210 RY(2)C17 1203 0.002334165 β 0.799971211 Hartree
211 RY(3)C17 1204 0.000754962 β 1.510241232 Hartree
212 RY(4)C17 1205 0.000276397 β 1.053316652 Hartree
213 RY(5)C17 1206 0.000174812 β 1.137653458 Hartree
214 RY(6)C17 1207 0.000078914 β 2.366307615 Hartree
215 RY(7)C17 1208 0.000030174 β 3.548141584 Hartree
216 RY(8)C17 1209 0.000005431 β 2.497765750 Hartree
217 RY(9)C17 1210 0.000002808 β 1.908332035 Hartree
218 RY(10)C17 1211 0.000000831 β 2.081814849 Hartree
219 RY(1)C18 1212 0.004837923 β 1.229405737 Hartree
220 RY(2)C18 1213 0.002526830 β 0.686301947 Hartree
221 RY(3)C18 1214 0.000339294 β 1.829020124 Hartree
222 RY(4)C18 1215 0.000297640 β 0.745220820 Hartree
223 RY(5)C18 1216 0.000156496 β 1.582594586 Hartree
224 RY(6)C18 1217 0.000096579 β 1.783709355 Hartree
225 RY(7)C18 1218 0.000045547 β 4.098304162 Hartree
226 RY(8)C18 1219 0.000003234 β 2.121212042 Hartree
227 RY(9)C18 1220 0.000000427 β 1.688743601 Hartree
228 RY(10)C18 1221 0.000000591 β 2.283306368 Hartree
229 RY(1)C19 1222 0.004747929 β 1.243027260 Hartree
230 RY(2)C19 1223 0.002082853 β 0.701519558 Hartree
231 RY(3)C19 1224 0.000565092 β 1.888070899 Hartree
232 RY(4)C19 1225 0.000184735 β 0.717449959 Hartree
233 RY(5)C19 1226 0.000138124 β 2.273281162 Hartree
234 RY(6)C19 1227 0.000107107 β 1.183775631 Hartree
235 RY(7)C19 1228 0.000030594 β 3.903951453 Hartree
236 RY(8)C19 1229 0.000003351 β 2.105120886 Hartree
237 RY(9)C19 1230 0.000000124 β 2.039782711 Hartree
238 RY(10)C19 1231 0.000000162 β 1.888041755 Hartree
239 RY(1)C20 1232 0.004951449 β 1.226333945 Hartree
240 RY(2)C20 1233 0.002546905 β 0.691550188 Hartree
241 RY(3)C20 1234 0.000359832 β 1.787417103 Hartree
242 RY(4)C20 1235 0.000294622 β 0.787091081 Hartree
243 RY(5)C20 1236 0.000177236 β 1.429078640 Hartree
244 RY(6)C20 1237 0.000099966 β 1.894296052 Hartree
245 RY(7)C20 1238 0.000044587 β 4.121774040 Hartree
246 RY(8)C20 1239 0.000003466 β 2.136649712 Hartree
247 RY(9)C20 1240 0.000000764 β 1.775159710 Hartree
248 RY(10)C20 1241 0.000000380 β 2.193518387 Hartree
249 RY(1)C21 1242 0.004284340 β 1.239198142 Hartree
250 RY(2)C21 1243 0.002244118 β 0.800970655 Hartree
251 RY(3)C21 1244 0.000729329 β 1.364382987 Hartree
252 RY(4)C21 1245 0.000295811 β 1.178040294 Hartree
253 RY(5)C21 1246 0.000165421 β 1.060693652 Hartree
254 RY(6)C21 1247 0.000080539 β 2.443316543 Hartree
255 RY(7)C21 1248 0.000033995 β 3.407012986 Hartree
256 RY(8)C21 1249 0.000011193 β 2.688246615 Hartree
257 RY(9)C21 1250 0.000008998 β 1.720563749 Hartree
258 RY(10)C21 1251 0.000000674 β 2.281274771 Hartree
259 RY(1)H22 1252 0.000795378 β 0.619814367 Hartree
260 RY(1)H23 1253 0.000632643 β 0.555731669 Hartree
261 RY(1)H24 1254 0.000637582 β 0.553090123 Hartree
262 RY(1)H25 1255 0.000633298 β 0.555674266 Hartree
263 RY(1)H26 1256 0.000834624 β 0.568824291 Hartree
264 RY(1)H27 1257 0.001224682 β 0.619446046 Hartree

Quote

JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH.