WebMO Job Summary

556540: C16H14O2Br(+1), 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 C16H14BrO2(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3340.02035647 Hartree
Dipole Moment 10.0483 Debye
Server batch (569603)
CPU time 9643.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.6115291 0.02039841509
b 0.1241848 0.00414235904
c 0.1198197 0.00399675498

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -483.04935 Ha
2 - 2 - -62.01061 Ha
3 - 2 - -56.53157 Ha
4 - 2 - -56.52721 Ha
5 - 2 - -56.52681 Ha
6 - 2 - -19.36387 Ha
7 - 2 - -19.26539 Ha
8 - 2 - -10.44768 Ha
9 - 2 - -10.4084 Ha
10 - 2 - -10.40375 Ha
11 - 2 - -10.39956 Ha
12 - 2 - -10.38505 Ha
13 - 2 - -10.38098 Ha
14 - 2 - -10.37601 Ha
15 - 2 - -10.37264 Ha
16 - 2 - -10.36479 Ha
17 - 2 - -10.35485 Ha
18 - 2 - -10.30968 Ha
19 - 2 - -10.30664 Ha
20 - 2 - -10.29796 Ha
21 - 2 - -10.29752 Ha
22 - 2 - -10.29444 Ha
23 - 2 - -10.29112 Ha
24 - 2 - -8.72081 Ha
25 - 2 - -6.6755 Ha
26 - 2 - -6.66162 Ha
27 - 2 - -6.66053 Ha
28 - 2 - -2.79084 Ha
29 - 2 - -2.78728 Ha
30 - 2 - -2.7864 Ha
31 - 2 - -2.77534 Ha
32 - 2 - -2.77533 Ha
33 - 2 - -1.2511 Ha
34 - 2 - -1.1682 Ha
35 - 2 - -1.03567 Ha
36 - 2 - -0.98685 Ha
37 - 2 - -0.96233 Ha
38 - 2 - -0.93411 Ha
39 - 2 - -0.92924 Ha
40 - 2 - -0.88355 Ha
41 - 2 - -0.87065 Ha
42 - 2 - -0.85162 Ha
43 - 2 - -0.844 Ha
44 - 2 - -0.80526 Ha
45 - 2 - -0.77797 Ha
46 - 2 - -0.75199 Ha
47 - 2 - -0.72645 Ha
48 - 2 - -0.70874 Ha
49 - 2 - -0.69933 Ha
50 - 2 - -0.67905 Ha
51 - 2 - -0.66185 Ha
52 - 2 - -0.64775 Ha
53 - 2 - -0.62927 Ha
54 - 2 - -0.62415 Ha
55 - 2 - -0.61153 Ha
56 - 2 - -0.59863 Ha
57 - 2 - -0.59436 Ha
58 - 2 - -0.57985 Ha
59 - 2 - -0.57214 Ha
60 - 2 - -0.56576 Ha
61 - 2 - -0.55433 Ha
62 - 2 - -0.5519 Ha
63 - 2 - -0.54685 Ha
64 - 2 - -0.5322 Ha
65 - 2 - -0.53175 Ha
66 - 2 - -0.52584 Ha
67 - 2 - -0.51708 Ha
68 - 2 - -0.50999 Ha
69 - 2 - -0.49244 Ha
70 - 2 - -0.487 Ha
71 - 2 - -0.46227 Ha
72 - 2 - -0.46014 Ha
73 - 2 - -0.44771 Ha
74 - 2 - -0.43303 Ha
75 - 2 - -0.42867 Ha
76 - 2 - -0.4191 Ha
77 - 2 - -0.40159 Ha
78 - 2 - -0.37866 Ha
79 - 2 - -0.35949 Ha
80 - 2 - -0.35523 Ha
81 - 0 - -0.27224 Ha
82 - 0 - -0.18918 Ha
83 - 0 - -0.16628 Ha
84 - 0 - -0.14718 Ha
85 - 0 - -0.11098 Ha
86 - 0 - -0.10404 Ha
87 - 0 - -0.06668 Ha
88 - 0 - -0.05057 Ha
89 - 0 - -0.03902 Ha
90 - 0 - -0.02844 Ha
91 - 0 - -0.01923 Ha
92 - 0 - -0.00251 Ha
93 - 0 - 0.00252 Ha
94 - 0 - 0.01029 Ha
95 - 0 - 0.01942 Ha
96 - 0 - 0.0276 Ha
97 - 0 - 0.03527 Ha
98 - 0 - 0.03971 Ha
99 - 0 - 0.04912 Ha
100 - 0 - 0.05017 Ha
101 - 0 - 0.06452 Ha
102 - 0 - 0.06818 Ha
103 - 0 - 0.07006 Ha
104 - 0 - 0.07916 Ha
105 - 0 - 0.1 Ha
106 - 0 - 0.10661 Ha
107 - 0 - 0.11977 Ha
108 - 0 - 0.12473 Ha
109 - 0 - 0.14314 Ha
110 - 0 - 0.16521 Ha
111 - 0 - 0.16934 Ha
112 - 0 - 0.17443 Ha
113 - 0 - 0.20326 Ha
114 - 0 - 0.20746 Ha
115 - 0 - 0.2182 Ha
116 - 0 - 0.21992 Ha
117 - 0 - 0.24296 Ha
118 - 0 - 0.25433 Ha
119 - 0 - 0.27507 Ha
120 - 0 - 0.29603 Ha
121 - 0 - 0.31119 Ha
122 - 0 - 0.31237 Ha
123 - 0 - 0.3205 Ha
124 - 0 - 0.33043 Ha
125 - 0 - 0.33352 Ha
126 - 0 - 0.34446 Ha
127 - 0 - 0.35201 Ha
128 - 0 - 0.36043 Ha
129 - 0 - 0.37353 Ha
130 - 0 - 0.37459 Ha
131 - 0 - 0.38884 Ha
132 - 0 - 0.3905 Ha
133 - 0 - 0.39751 Ha
134 - 0 - 0.40512 Ha
135 - 0 - 0.41573 Ha
136 - 0 - 0.42101 Ha
137 - 0 - 0.42743 Ha
138 - 0 - 0.4327 Ha
139 - 0 - 0.43666 Ha
140 - 0 - 0.44025 Ha
141 - 0 - 0.4467 Ha
142 - 0 - 0.45278 Ha
143 - 0 - 0.45594 Ha
144 - 0 - 0.46365 Ha
145 - 0 - 0.47872 Ha
146 - 0 - 0.48617 Ha
147 - 0 - 0.49104 Ha
148 - 0 - 0.49406 Ha
149 - 0 - 0.50252 Ha
150 - 0 - 0.51036 Ha
151 - 0 - 0.51565 Ha
152 - 0 - 0.51789 Ha
153 - 0 - 0.52245 Ha
154 - 0 - 0.53867 Ha
155 - 0 - 0.55696 Ha
156 - 0 - 0.56775 Ha
157 - 0 - 0.58344 Ha
158 - 0 - 0.58946 Ha
159 - 0 - 0.60194 Ha
160 - 0 - 0.61854 Ha
161 - 0 - 0.6274 Ha
162 - 0 - 0.64565 Ha
163 - 0 - 0.66032 Ha
164 - 0 - 0.66601 Ha
165 - 0 - 0.68276 Ha
166 - 0 - 0.69477 Ha
167 - 0 - 0.69703 Ha
168 - 0 - 0.70932 Ha
169 - 0 - 0.71347 Ha
170 - 0 - 0.72458 Ha
171 - 0 - 0.72744 Ha
172 - 0 - 0.73914 Ha
173 - 0 - 0.74018 Ha
174 - 0 - 0.74992 Ha
175 - 0 - 0.75431 Ha
176 - 0 - 0.76127 Ha
177 - 0 - 0.76807 Ha
178 - 0 - 0.77882 Ha
179 - 0 - 0.79436 Ha
180 - 0 - 0.79748 Ha
181 - 0 - 0.80908 Ha
182 - 0 - 0.817 Ha
183 - 0 - 0.82498 Ha
184 - 0 - 0.843 Ha
185 - 0 - 0.85342 Ha
186 - 0 - 0.85679 Ha
187 - 0 - 0.88273 Ha
188 - 0 - 0.8886 Ha
189 - 0 - 0.89656 Ha
190 - 0 - 0.90406 Ha
191 - 0 - 0.91867 Ha
192 - 0 - 0.93646 Ha
193 - 0 - 0.94659 Ha
194 - 0 - 0.96105 Ha
195 - 0 - 0.97763 Ha
196 - 0 - 0.99649 Ha
197 - 0 - 1.00463 Ha
198 - 0 - 1.02973 Ha
199 - 0 - 1.04522 Ha
200 - 0 - 1.06678 Ha
201 - 0 - 1.06958 Ha
202 - 0 - 1.08102 Ha
203 - 0 - 1.11318 Ha
204 - 0 - 1.12527 Ha
205 - 0 - 1.13818 Ha
206 - 0 - 1.1547 Ha
207 - 0 - 1.17377 Ha
208 - 0 - 1.19797 Ha
209 - 0 - 1.20338 Ha
210 - 0 - 1.22244 Ha
211 - 0 - 1.24799 Ha
212 - 0 - 1.2603 Ha
213 - 0 - 1.27418 Ha
214 - 0 - 1.27995 Ha
215 - 0 - 1.28536 Ha
216 - 0 - 1.29344 Ha
217 - 0 - 1.32134 Ha
218 - 0 - 1.32727 Ha
219 - 0 - 1.3379 Ha
220 - 0 - 1.35096 Ha
221 - 0 - 1.35736 Ha
222 - 0 - 1.37101 Ha
223 - 0 - 1.37799 Ha
224 - 0 - 1.38891 Ha
225 - 0 - 1.39859 Ha
226 - 0 - 1.41036 Ha
227 - 0 - 1.44197 Ha
228 - 0 - 1.44848 Ha
229 - 0 - 1.52321 Ha
230 - 0 - 1.56707 Ha
231 - 0 - 1.5936 Ha
232 - 0 - 1.61494 Ha
233 - 0 - 1.62319 Ha
234 - 0 - 1.63894 Ha
235 - 0 - 1.65909 Ha
236 - 0 - 1.68205 Ha
237 - 0 - 1.69674 Ha
238 - 0 - 1.70458 Ha
239 - 0 - 1.71042 Ha
240 - 0 - 1.7181 Ha
241 - 0 - 1.72705 Ha
242 - 0 - 1.74083 Ha
243 - 0 - 1.76097 Ha
244 - 0 - 1.78152 Ha
245 - 0 - 1.78964 Ha
246 - 0 - 1.7969 Ha
247 - 0 - 1.7994 Ha
248 - 0 - 1.82028 Ha
249 - 0 - 1.83006 Ha
250 - 0 - 1.85151 Ha
251 - 0 - 1.86494 Ha
252 - 0 - 1.87412 Ha
253 - 0 - 1.88217 Ha
254 - 0 - 1.89935 Ha
255 - 0 - 1.92596 Ha
256 - 0 - 1.93596 Ha
257 - 0 - 1.93808 Ha
258 - 0 - 1.9472 Ha
259 - 0 - 1.95238 Ha
260 - 0 - 1.9595 Ha
261 - 0 - 1.98291 Ha
262 - 0 - 2.00316 Ha
263 - 0 - 2.0308 Ha
264 - 0 - 2.04268 Ha
265 - 0 - 2.05078 Ha
266 - 0 - 2.06046 Ha
267 - 0 - 2.07922 Ha
268 - 0 - 2.09273 Ha
269 - 0 - 2.12798 Ha
270 - 0 - 2.1422 Ha
271 - 0 - 2.15194 Ha
272 - 0 - 2.16136 Ha
273 - 0 - 2.17743 Ha
274 - 0 - 2.18353 Ha
275 - 0 - 2.20271 Ha
276 - 0 - 2.2046 Ha
277 - 0 - 2.27178 Ha
278 - 0 - 2.29325 Ha
279 - 0 - 2.30679 Ha
280 - 0 - 2.33638 Ha
281 - 0 - 2.36042 Ha
282 - 0 - 2.38803 Ha
283 - 0 - 2.42413 Ha
284 - 0 - 2.44613 Ha
285 - 0 - 2.47662 Ha
286 - 0 - 2.48667 Ha
287 - 0 - 2.49737 Ha
288 - 0 - 2.50385 Ha
289 - 0 - 2.53024 Ha
290 - 0 - 2.54224 Ha
291 - 0 - 2.55965 Ha
292 - 0 - 2.56551 Ha
293 - 0 - 2.58942 Ha
294 - 0 - 2.61141 Ha
295 - 0 - 2.64328 Ha
296 - 0 - 2.65328 Ha
297 - 0 - 2.67886 Ha
298 - 0 - 2.69763 Ha
299 - 0 - 2.76699 Ha
300 - 0 - 2.77556 Ha
301 - 0 - 2.81287 Ha
302 - 0 - 2.865 Ha
303 - 0 - 2.89468 Ha
304 - 0 - 2.9262 Ha
305 - 0 - 3.03713 Ha
306 - 0 - 3.0795 Ha
307 - 0 - 3.23569 Ha
308 - 0 - 3.31751 Ha
309 - 0 - 3.8583 Ha
310 - 0 - 3.90177 Ha
311 - 0 - 3.91666 Ha
312 - 0 - 3.95373 Ha
313 - 0 - 3.98173 Ha
314 - 0 - 4.01017 Ha
315 - 0 - 4.02493 Ha
316 - 0 - 4.03244 Ha
317 - 0 - 4.08838 Ha
318 - 0 - 4.14264 Ha
319 - 0 - 4.18886 Ha
320 - 0 - 4.21448 Ha
321 - 0 - 4.23605 Ha
322 - 0 - 4.24665 Ha
323 - 0 - 4.35043 Ha
324 - 0 - 4.42622 Ha
325 - 0 - 4.59022 Ha
326 - 0 - 4.61668 Ha
327 - 0 - 8.52173 Ha
328 - 0 - 73.5691 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.01698  
2 C -0.39794  
3 Br 0.11473  
4 C 0.55662  
5 C -0.17498  
6 C -0.16251  
7 C -0.22750  
8 C -0.18169  
9 C -0.22997  
10 C -0.19901  
11 H 0.23505  
12 H 0.25518  
13 H 0.25666  
14 H 0.25852  
15 H 0.26673  
16 O -0.52936  
17 H 0.28452  
18 C -0.14109  
19 C -0.10893  
20 C -0.27148  
21 C 0.46333  
22 C -0.30871  
23 C -0.10377  
24 H 0.26110  
25 H 0.27257  
26 O -0.44548  
27 C -0.33598  
28 H 0.23240  
29 H 0.26306  
30 H 0.23262  
31 H 0.28596  
32 H 0.27221  
33 H 0.29015  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999995627 - -10.403704944 Hartree
2 C1 Val(2s) 0.987500149 - -0.298402184 Hartree
3 C1 Ryd(3s) 0.001475198 - 0.929037653 Hartree
4 C1 Ryd(4s) 0.000083172 - 4.084952289 Hartree
5 C1 Val(2p) 1.042677371 - -0.177044017 Hartree
6 C1 Ryd(3p) 0.004267442 - 0.693255068 Hartree
7 C1 Val(2p) 0.779790357 - -0.278913412 Hartree
8 C1 Ryd(3p) 0.003414875 - 0.516714391 Hartree
9 C1 Val(2p) 1.154443733 - -0.244766021 Hartree
10 C1 Ryd(3p) 0.005330749 - 0.867924465 Hartree
11 C1 Ryd(3d) 0.000712163 - 1.845448081 Hartree
12 C1 Ryd(3d) 0.000967352 - 2.117189043 Hartree
13 C1 Ryd(3d) 0.000639115 - 1.730336905 Hartree
14 C1 Ryd(3d) 0.000805834 - 2.135266160 Hartree
15 C1 Ryd(3d) 0.000913488 - 1.942960118 Hartree
16 C2 Cor(1s) 1.999993121 - -10.399521089 Hartree
17 C2 Val(2s) 1.083430459 - -0.382001271 Hartree
18 C2 Ryd(3s) 0.002222716 - 1.266540654 Hartree
19 C2 Ryd(4s) 0.000020491 - 4.098003455 Hartree
20 C2 Val(2p) 1.099568808 - -0.254022270 Hartree
21 C2 Ryd(3p) 0.004887959 - 0.647914746 Hartree
22 C2 Val(2p) 1.013743237 - -0.306821512 Hartree
23 C2 Ryd(3p) 0.002096770 - 0.663917754 Hartree
24 C2 Val(2p) 1.181470354 - -0.268960159 Hartree
25 C2 Ryd(3p) 0.004996427 - 0.636868036 Hartree
26 C2 Ryd(3d) 0.000863860 - 1.743763648 Hartree
27 C2 Ryd(3d) 0.001059270 - 2.187313379 Hartree
28 C2 Ryd(3d) 0.001462737 - 1.892710946 Hartree
29 C2 Ryd(3d) 0.001298585 - 2.023071966 Hartree
30 C2 Ryd(3d) 0.000828079 - 1.851410075 Hartree
31 Br3 Cor(1s) 2.000000000 - -475.303914164 Hartree
32 Br3 Cor(2s) 1.999999858 - -50.465864121 Hartree
33 Br3 Cor(3s) 1.999864964 - -27.975633800 Hartree
34 Br3 Val(4s) 1.906541950 - -0.859313187 Hartree
35 Br3 Ryd(5s) 0.001489315 - 0.449055712 Hartree
36 Br3 Ryd(6s) 0.000049021 - 3.581983889 Hartree
37 Br3 Ryd(8s) 0.000002702 - 49.920474781 Hartree
38 Br3 Ryd(7s) 0.000000299 - 29.922438181 Hartree
39 Br3 Cor(3p) 1.999999931 - -22.638752858 Hartree
40 Br3 Cor(2p) 1.999991289 - -40.549595669 Hartree
41 Br3 Val(4p) 1.920331681 - -0.414129428 Hartree
42 Br3 Ryd(5p) 0.000711682 - 0.464221410 Hartree
43 Br3 Cor(3p) 1.999999707 - -22.649339276 Hartree
44 Br3 Cor(2p) 1.999971091 - -40.554087558 Hartree
45 Br3 Val(4p) 1.196376154 - -0.372026984 Hartree
46 Br3 Ryd(5p) 0.001936709 - 0.503960682 Hartree
47 Br3 Cor(3p) 1.999999895 - -22.639946512 Hartree
48 Br3 Cor(2p) 1.999986366 - -40.550107213 Hartree
49 Br3 Val(4p) 1.848989682 - -0.411062872 Hartree
50 Br3 Ryd(5p) 0.000911918 - 0.464414880 Hartree
51 Br3 Cor(3d) 1.999996403 - -2.785473008 Hartree
52 Br3 Ryd(4d) 0.001696677 - 0.540291703 Hartree
53 Br3 Cor(3d) 1.999997497 - -2.777062140 Hartree
54 Br3 Ryd(4d) 0.000479168 - 0.454867178 Hartree
55 Br3 Cor(3d) 1.999993806 - -2.786562088 Hartree
56 Br3 Ryd(4d) 0.002157225 - 0.707576961 Hartree
57 Br3 Cor(3d) 1.999992500 - -2.785529039 Hartree
58 Br3 Ryd(4d) 0.002854789 - 0.692959239 Hartree
59 Br3 Cor(3d) 1.999997039 - -2.780578787 Hartree
60 Br3 Ryd(4d) 0.000950568 - 0.466785054 Hartree
61 C4 Cor(1s) 1.999995396 - -10.408365920 Hartree
62 C4 Val(2s) 0.836513218 - -0.225594125 Hartree
63 C4 Ryd(3s) 0.004616737 - 1.125211180 Hartree
64 C4 Ryd(4s) 0.000262046 - 3.728052290 Hartree
65 C4 Val(2p) 0.973172965 - -0.156428410 Hartree
66 C4 Ryd(3p) 0.004865114 - 0.806516751 Hartree
67 C4 Val(2p) 0.795152101 - -0.234908828 Hartree
68 C4 Ryd(3p) 0.003379257 - 0.553323763 Hartree
69 C4 Val(2p) 0.798533155 - -0.084829974 Hartree
70 C4 Ryd(3p) 0.019077614 - 0.781412884 Hartree
71 C4 Ryd(3d) 0.000407668 - 1.917898350 Hartree
72 C4 Ryd(3d) 0.003348116 - 2.339429196 Hartree
73 C4 Ryd(3d) 0.002052842 - 2.014991184 Hartree
74 C4 Ryd(3d) 0.000569079 - 2.015788301 Hartree
75 C4 Ryd(3d) 0.001435340 - 2.331016779 Hartree
76 C5 Cor(1s) 1.999996579 - -10.309626418 Hartree
77 C5 Val(2s) 0.902952741 - -0.176400194 Hartree
78 C5 Ryd(3s) 0.000963524 - 0.966595394 Hartree
79 C5 Ryd(4s) 0.000077032 - 4.140468542 Hartree
80 C5 Val(2p) 1.082338606 - -0.147432718 Hartree
81 C5 Ryd(3p) 0.004214531 - 1.031887992 Hartree
82 C5 Val(2p) 1.074984203 - -0.203837054 Hartree
83 C5 Ryd(3p) 0.001301533 - 0.668972778 Hartree
84 C5 Val(2p) 1.100496653 - -0.126546594 Hartree
85 C5 Ryd(3p) 0.004639835 - 1.054795888 Hartree
86 C5 Ryd(3d) 0.000417921 - 2.015399915 Hartree
87 C5 Ryd(3d) 0.000787820 - 2.307567118 Hartree
88 C5 Ryd(3d) 0.000596624 - 1.919795457 Hartree
89 C5 Ryd(3d) 0.000496432 - 2.027279435 Hartree
90 C5 Ryd(3d) 0.000718582 - 2.324623729 Hartree
91 C6 Cor(1s) 1.999996297 - -10.297480238 Hartree
92 C6 Val(2s) 0.965777170 - -0.187726093 Hartree
93 C6 Ryd(3s) 0.000618458 - 1.136595544 Hartree
94 C6 Ryd(4s) 0.000056806 - 3.962997156 Hartree
95 C6 Val(2p) 1.029482696 - -0.108651747 Hartree
96 C6 Ryd(3p) 0.003613673 - 0.661666475 Hartree
97 C6 Val(2p) 0.946139717 - -0.184025338 Hartree
98 C6 Ryd(3p) 0.001070107 - 0.550919949 Hartree
99 C6 Val(2p) 1.206910812 - -0.144237343 Hartree
100 C6 Ryd(3p) 0.005401742 - 1.041074994 Hartree
101 C6 Ryd(3d) 0.000574091 - 2.057574716 Hartree
102 C6 Ryd(3d) 0.000802302 - 2.207217246 Hartree
103 C6 Ryd(3d) 0.000446898 - 1.806074532 Hartree
104 C6 Ryd(3d) 0.000571323 - 2.061506268 Hartree
105 C6 Ryd(3d) 0.001049102 - 2.159889038 Hartree
106 C7 Cor(1s) 1.999996284 - -10.291119602 Hartree
107 C7 Val(2s) 0.974035955 - -0.192886715 Hartree
108 C7 Ryd(3s) 0.000542491 - 1.199986649 Hartree
109 C7 Ryd(4s) 0.000050680 - 3.880622772 Hartree
110 C7 Val(2p) 1.125716465 - -0.132209791 Hartree
111 C7 Ryd(3p) 0.004246612 - 0.824207724 Hartree
112 C7 Val(2p) 1.010698327 - -0.188283350 Hartree
113 C7 Ryd(3p) 0.001199486 - 0.599856884 Hartree
114 C7 Val(2p) 1.103113343 - -0.109289065 Hartree
115 C7 Ryd(3p) 0.004427816 - 0.751284506 Hartree
116 C7 Ryd(3d) 0.000660257 - 1.954211185 Hartree
117 C7 Ryd(3d) 0.000905530 - 2.200524837 Hartree
118 C7 Ryd(3d) 0.000544184 - 1.875000023 Hartree
119 C7 Ryd(3d) 0.000609668 - 1.956171087 Hartree
120 C7 Ryd(3d) 0.000757535 - 2.264089531 Hartree
121 C8 Cor(1s) 1.999996331 - -10.297895321 Hartree
122 C8 Val(2s) 0.979833525 - -0.200063689 Hartree
123 C8 Ryd(3s) 0.000459573 - 1.168644219 Hartree
124 C8 Ryd(4s) 0.000048387 - 3.902992821 Hartree
125 C8 Val(2p) 1.145414339 - -0.144148057 Hartree
126 C8 Ryd(3p) 0.004409161 - 0.902348121 Hartree
127 C8 Val(2p) 0.961897600 - -0.187538523 Hartree
128 C8 Ryd(3p) 0.001086653 - 0.579441268 Hartree
129 C8 Val(2p) 1.080945965 - -0.103013970 Hartree
130 C8 Ryd(3p) 0.004040584 - 0.682326773 Hartree
131 C8 Ryd(3d) 0.000630696 - 1.921264360 Hartree
132 C8 Ryd(3d) 0.000927672 - 2.188904598 Hartree
133 C8 Ryd(3d) 0.000563485 - 1.900753620 Hartree
134 C8 Ryd(3d) 0.000675268 - 1.913141691 Hartree
135 C8 Ryd(3d) 0.000762735 - 2.279591587 Hartree
136 C9 Cor(1s) 1.999996300 - -10.294435876 Hartree
137 C9 Val(2s) 0.970586114 - -0.195459162 Hartree
138 C9 Ryd(3s) 0.000637568 - 1.158977549 Hartree
139 C9 Ryd(4s) 0.000047903 - 3.914640782 Hartree
140 C9 Val(2p) 1.044698181 - -0.111218484 Hartree
141 C9 Ryd(3p) 0.003675300 - 0.596583210 Hartree
142 C9 Val(2p) 0.996705361 - -0.185659076 Hartree
143 C9 Ryd(3p) 0.001200272 - 0.541769514 Hartree
144 C9 Val(2p) 1.203475921 - -0.144617465 Hartree
145 C9 Ryd(3p) 0.005515222 - 1.019765711 Hartree
146 C9 Ryd(3d) 0.000549488 - 2.056754169 Hartree
147 C9 Ryd(3d) 0.000763158 - 2.194242552 Hartree
148 C9 Ryd(3d) 0.000469446 - 1.800180792 Hartree
149 C9 Ryd(3d) 0.000550744 - 2.055864736 Hartree
150 C9 Ryd(3d) 0.001096328 - 2.124360713 Hartree
151 C10 Cor(1s) 1.999996404 - -10.306626678 Hartree
152 C10 Val(2s) 0.957450542 - -0.195586556 Hartree
153 C10 Ryd(3s) 0.000472807 - 1.199576442 Hartree
154 C10 Ryd(4s) 0.000056873 - 3.884994764 Hartree
155 C10 Val(2p) 1.130436409 - -0.153655346 Hartree
156 C10 Ryd(3p) 0.003366283 - 0.872225554 Hartree
157 C10 Val(2p) 1.007201474 - -0.202850573 Hartree
158 C10 Ryd(3p) 0.001132837 - 0.615414853 Hartree
159 C10 Val(2p) 1.091599613 - -0.117217516 Hartree
160 C10 Ryd(3p) 0.003835459 - 0.780340396 Hartree
161 C10 Ryd(3d) 0.000682773 - 1.950946993 Hartree
162 C10 Ryd(3d) 0.000861643 - 2.216212925 Hartree
163 C10 Ryd(3d) 0.000588230 - 1.883141835 Hartree
164 C10 Ryd(3d) 0.000564464 - 1.943999703 Hartree
165 C10 Ryd(3d) 0.000763034 - 2.288379181 Hartree
166 H11 Val(1s) 0.763466817 - -0.007950088 Hartree
167 H11 Ryd(2s) 0.001480558 - 0.550784540 Hartree
168 H12 Val(1s) 0.744109472 - 0.022487554 Hartree
169 H12 Ryd(2s) 0.000711803 - 0.483619183 Hartree
170 H13 Val(1s) 0.742654676 - 0.026472094 Hartree
171 H13 Ryd(2s) 0.000687572 - 0.487807753 Hartree
172 H14 Val(1s) 0.740780862 - 0.030224603 Hartree
173 H14 Ryd(2s) 0.000694726 - 0.489909635 Hartree
174 H15 Val(1s) 0.731835126 - 0.032551528 Hartree
175 H15 Ryd(2s) 0.001432027 - 0.512247121 Hartree
176 O16 Cor(1s) 1.999997760 - -19.265269633 Hartree
177 O16 Val(2s) 1.696753820 - -0.786207690 Hartree
178 O16 Ryd(3s) 0.000370490 - 1.870113030 Hartree
179 O16 Ryd(4s) 0.000054019 - 3.540716670 Hartree
180 O16 Val(2p) 1.819625634 - -0.377440388 Hartree
181 O16 Ryd(3p) 0.002373097 - 1.120543448 Hartree
182 O16 Val(2p) 1.403223551 - -0.363808758 Hartree
183 O16 Ryd(3p) 0.000933639 - 0.956242722 Hartree
184 O16 Val(2p) 1.593277536 - -0.402163960 Hartree
185 O16 Ryd(3p) 0.000255700 - 1.168291945 Hartree
186 O16 Ryd(3d) 0.000017255 - 1.728713125 Hartree
187 O16 Ryd(3d) 0.003599530 - 2.045980371 Hartree
188 O16 Ryd(3d) 0.003828096 - 1.905990705 Hartree
189 O16 Ryd(3d) 0.000025980 - 1.747575639 Hartree
190 O16 Ryd(3d) 0.005021577 - 2.507996219 Hartree
191 H17 Val(1s) 0.713999721 - -0.033707283 Hartree
192 H17 Ryd(2s) 0.001483021 - 0.554335973 Hartree
193 C18 Cor(1s) 1.999996575 - -10.375977199 Hartree
194 C18 Val(2s) 0.889244982 - -0.232503372 Hartree
195 C18 Ryd(3s) 0.000399838 - 0.882375613 Hartree
196 C18 Ryd(4s) 0.000094820 - 4.083173501 Hartree
197 C18 Val(2p) 1.098408811 - -0.191847427 Hartree
198 C18 Ryd(3p) 0.004911063 - 0.990238760 Hartree
199 C18 Val(2p) 1.051263328 - -0.265848104 Hartree
200 C18 Ryd(3p) 0.000994473 - 0.591953988 Hartree
201 C18 Val(2p) 1.088420859 - -0.201438417 Hartree
202 C18 Ryd(3p) 0.004226649 - 0.932138505 Hartree
203 C18 Ryd(3d) 0.000504489 - 1.852188756 Hartree
204 C18 Ryd(3d) 0.000763744 - 2.264334046 Hartree
205 C18 Ryd(3d) 0.000561992 - 1.897470420 Hartree
206 C18 Ryd(3d) 0.000599986 - 2.163504562 Hartree
207 C18 Ryd(3d) 0.000695383 - 2.104398862 Hartree
208 C19 Cor(1s) 1.999996270 - -10.372617129 Hartree
209 C19 Val(2s) 0.973992890 - -0.262480359 Hartree
210 C19 Ryd(3s) 0.000567942 - 1.079692445 Hartree
211 C19 Ryd(4s) 0.000062625 - 3.902849142 Hartree
212 C19 Val(2p) 1.052885779 - -0.163807489 Hartree
213 C19 Ryd(3p) 0.003531300 - 0.636497414 Hartree
214 C19 Val(2p) 0.917180046 - -0.260848691 Hartree
215 C19 Ryd(3p) 0.000939525 - 0.531038141 Hartree
216 C19 Val(2p) 1.151524032 - -0.213641175 Hartree
217 C19 Ryd(3p) 0.004569764 - 0.903708748 Hartree
218 C19 Ryd(3d) 0.000755409 - 1.845327642 Hartree
219 C19 Ryd(3d) 0.000894649 - 2.149136532 Hartree
220 C19 Ryd(3d) 0.000552403 - 1.794660854 Hartree
221 C19 Ryd(3d) 0.000651228 - 2.168120826 Hartree
222 C19 Ryd(3d) 0.000821738 - 2.004624625 Hartree
223 C20 Cor(1s) 1.999996101 - -10.354828754 Hartree
224 C20 Val(2s) 0.981153608 - -0.262766857 Hartree
225 C20 Ryd(3s) 0.000891558 - 1.076708375 Hartree
226 C20 Ryd(4s) 0.000060196 - 3.907106819 Hartree
227 C20 Val(2p) 1.153725621 - -0.186362354 Hartree
228 C20 Ryd(3p) 0.005595626 - 0.794135043 Hartree
229 C20 Val(2p) 1.014640032 - -0.255705426 Hartree
230 C20 Ryd(3p) 0.001156857 - 0.491509373 Hartree
231 C20 Val(2p) 1.106523909 - -0.201774219 Hartree
232 C20 Ryd(3p) 0.004273727 - 0.755871611 Hartree
233 C20 Ryd(3d) 0.000590877 - 1.807308759 Hartree
234 C20 Ryd(3d) 0.000846498 - 2.139729493 Hartree
235 C20 Ryd(3d) 0.000523237 - 1.857832171 Hartree
236 C20 Ryd(3d) 0.000753677 - 2.113757683 Hartree
237 C20 Ryd(3d) 0.000745258 - 2.035985907 Hartree
238 C21 Cor(1s) 1.999995359 - -10.447639718 Hartree
239 C21 Val(2s) 0.852425005 - -0.262059399 Hartree
240 C21 Ryd(3s) 0.001699727 - 1.042189268 Hartree
241 C21 Ryd(4s) 0.000141086 - 3.752948214 Hartree
242 C21 Val(2p) 0.775474542 - -0.145232359 Hartree
243 C21 Ryd(3p) 0.008662169 - 0.792209468 Hartree
244 C21 Val(2p) 0.843908729 - -0.275111069 Hartree
245 C21 Ryd(3p) 0.000735465 - 0.519847026 Hartree
246 C21 Val(2p) 1.043392822 - -0.201950733 Hartree
247 C21 Ryd(3p) 0.003408567 - 0.777357209 Hartree
248 C21 Ryd(3d) 0.001996398 - 1.907780428 Hartree
249 C21 Ryd(3d) 0.001669790 - 2.266363341 Hartree
250 C21 Ryd(3d) 0.000678285 - 1.905578765 Hartree
251 C21 Ryd(3d) 0.001298349 - 2.175609674 Hartree
252 C21 Ryd(3d) 0.001182255 - 2.118935986 Hartree
253 C22 Cor(1s) 1.999996208 - -10.364764239 Hartree
254 C22 Val(2s) 0.977616999 - -0.272068449 Hartree
255 C22 Ryd(3s) 0.000751820 - 1.049082021 Hartree
256 C22 Ryd(4s) 0.000064543 - 3.914022587 Hartree
257 C22 Val(2p) 1.075954242 - -0.183437663 Hartree
258 C22 Ryd(3p) 0.003730601 - 0.662435640 Hartree
259 C22 Val(2p) 1.059849146 - -0.272970734 Hartree
260 C22 Ryd(3p) 0.001050205 - 0.529226338 Hartree
261 C22 Val(2p) 1.182277574 - -0.224647240 Hartree
262 C22 Ryd(3p) 0.003989078 - 0.904618189 Hartree
263 C22 Ryd(3d) 0.000435873 - 1.831069652 Hartree
264 C22 Ryd(3d) 0.000975683 - 2.163492048 Hartree
265 C22 Ryd(3d) 0.000618055 - 1.783717645 Hartree
266 C22 Ryd(3d) 0.000629916 - 2.152147081 Hartree
267 C22 Ryd(3d) 0.000766195 - 2.006011500 Hartree
268 C23 Cor(1s) 1.999996276 - -10.380937253 Hartree
269 C23 Val(2s) 0.968612072 - -0.266591591 Hartree
270 C23 Ryd(3s) 0.000677045 - 1.066355651 Hartree
271 C23 Ryd(4s) 0.000062398 - 3.909905575 Hartree
272 C23 Val(2p) 1.130156422 - -0.196304758 Hartree
273 C23 Ryd(3p) 0.003823220 - 0.791891117 Hartree
274 C23 Val(2p) 0.894394765 - -0.262704478 Hartree
275 C23 Ryd(3p) 0.000835075 - 0.487752936 Hartree
276 C23 Val(2p) 1.097455382 - -0.199614466 Hartree
277 C23 Ryd(3p) 0.004137407 - 0.791377667 Hartree
278 C23 Ryd(3d) 0.000675169 - 1.797150671 Hartree
279 C23 Ryd(3d) 0.001057862 - 2.143075307 Hartree
280 C23 Ryd(3d) 0.000456135 - 1.852840322 Hartree
281 C23 Ryd(3d) 0.000744807 - 2.102882085 Hartree
282 C23 Ryd(3d) 0.000688396 - 2.056236032 Hartree
283 H24 Val(1s) 0.738010286 - -0.045644141 Hartree
284 H24 Ryd(2s) 0.000888311 - 0.484600825 Hartree
285 H25 Val(1s) 0.726745525 - -0.038759617 Hartree
286 H25 Ryd(2s) 0.000686637 - 0.487520706 Hartree
287 O26 Cor(1s) 1.999997679 - -19.363808164 Hartree
288 O26 Val(2s) 1.585081520 - -0.870754000 Hartree
289 O26 Ryd(3s) 0.000859607 - 2.139475500 Hartree
290 O26 Ryd(4s) 0.000041404 - 3.423795438 Hartree
291 O26 Val(2p) 1.537070603 - -0.476966780 Hartree
292 O26 Ryd(3p) 0.001522104 - 1.118913898 Hartree
293 O26 Val(2p) 1.683259221 - -0.474390872 Hartree
294 O26 Ryd(3p) 0.001851838 - 0.953861364 Hartree
295 O26 Val(2p) 1.624940136 - -0.473434450 Hartree
296 O26 Ryd(3p) 0.002094969 - 1.228479040 Hartree
297 O26 Ryd(3d) 0.001827098 - 1.853784616 Hartree
298 O26 Ryd(3d) 0.001737899 - 2.028139947 Hartree
299 O26 Ryd(3d) 0.001188407 - 1.821796011 Hartree
300 O26 Ryd(3d) 0.001937275 - 2.166010289 Hartree
301 O26 Ryd(3d) 0.002071808 - 2.054401827 Hartree
302 C27 Cor(1s) 1.999993775 - -10.385014896 Hartree
303 C27 Val(2s) 1.130704846 - -0.374614789 Hartree
304 C27 Ryd(3s) 0.001119804 - 1.003406432 Hartree
305 C27 Ryd(4s) 0.000022384 - 4.072822524 Hartree
306 C27 Val(2p) 1.187250108 - -0.247070808 Hartree
307 C27 Ryd(3p) 0.002629291 - 0.609871157 Hartree
308 C27 Val(2p) 1.174031700 - -0.238281197 Hartree
309 C27 Ryd(3p) 0.000562431 - 0.454622679 Hartree
310 C27 Val(2p) 0.830673498 - -0.206962396 Hartree
311 C27 Ryd(3p) 0.002511458 - 0.409183902 Hartree
312 C27 Ryd(3d) 0.000877823 - 1.756276435 Hartree
313 C27 Ryd(3d) 0.001085713 - 1.820300883 Hartree
314 C27 Ryd(3d) 0.001672942 - 1.983716425 Hartree
315 C27 Ryd(3d) 0.001434786 - 1.959798572 Hartree
316 C27 Ryd(3d) 0.001408435 - 1.961770801 Hartree
317 H28 Val(1s) 0.766625222 - -0.054988159 Hartree
318 H28 Ryd(2s) 0.000975238 - 0.517623201 Hartree
319 H29 Val(1s) 0.736673317 - -0.019493316 Hartree
320 H29 Ryd(2s) 0.000263111 - 0.477248753 Hartree
321 H30 Val(1s) 0.766409471 - -0.054779370 Hartree
322 H30 Ryd(2s) 0.000973095 - 0.517857436 Hartree
323 H31 Val(1s) 0.713128102 - -0.016731635 Hartree
324 H31 Ryd(2s) 0.000910852 - 0.447060459 Hartree
325 H32 Val(1s) 0.727014107 - -0.030748398 Hartree
326 H32 Ryd(2s) 0.000774037 - 0.448083273 Hartree
327 H33 Val(1s) 0.707144574 - -0.027908438 Hartree
328 H33 Ryd(2s) 0.002710397 - 0.511353604 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999995627 - -10.403704944 Hartree
2 CR(1)C2 s(100.00%) 1.999993121 - -10.399521089 Hartree
3 CR(1)Br3 s(100.00%) 2.000000000 - -475.303914164 Hartree
4 CR(2)Br3 s(100.00%) 1.999999858 - -50.465864121 Hartree
5 CR(3)Br3 s(100.00%) 1.999864964 - -27.975633800 Hartree
6 CR(4)Br3 s(0.00%)p1.00(100.00%) 1.999999931 - -22.638752858 Hartree
7 CR(5)Br3 s(0.00%)p1.00(100.00%) 1.999991289 - -40.549595669 Hartree
8 CR(6)Br3 s(0.00%)p1.00(100.00%) 1.999999707 - -22.649339276 Hartree
9 CR(7)Br3 s(0.00%)p1.00(100.00%) 1.999971091 - -40.554087558 Hartree
10 CR(8)Br3 s(0.00%)p1.00(100.00%) 1.999999895 - -22.639946512 Hartree
11 CR(9)Br3 s(0.00%)p1.00(100.00%) 1.999986366 - -40.550107213 Hartree
12 CR(10)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999996403 - -2.785473008 Hartree
13 CR(11)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997497 - -2.777062140 Hartree
14 CR(12)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999993806 - -2.786562088 Hartree
15 CR(13)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999992500 - -2.785529039 Hartree
16 CR(14)Br3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999997039 - -2.780578787 Hartree
17 CR(1)C4 s(100.00%) 1.999995396 - -10.408365920 Hartree
18 CR(1)C5 s(100.00%) 1.999996579 - -10.309626418 Hartree
19 CR(1)C6 s(100.00%) 1.999996297 - -10.297480238 Hartree
20 CR(1)C7 s(100.00%) 1.999996284 - -10.291119602 Hartree
21 CR(1)C8 s(100.00%) 1.999996331 - -10.297895321 Hartree
22 CR(1)C9 s(100.00%) 1.999996300 - -10.294435876 Hartree
23 CR(1)C10 s(100.00%) 1.999996404 - -10.306626678 Hartree
24 CR(1)O16 s(100.00%) 1.999997760 - -19.265269633 Hartree
25 CR(1)C18 s(100.00%) 1.999996575 - -10.375977199 Hartree
26 CR(1)C19 s(100.00%) 1.999996270 - -10.372617129 Hartree
27 CR(1)C20 s(100.00%) 1.999996101 - -10.354828754 Hartree
28 CR(1)C21 s(100.00%) 1.999995359 - -10.447639718 Hartree
29 CR(1)C22 s(100.00%) 1.999996208 - -10.364764239 Hartree
30 CR(1)C23 s(100.00%) 1.999996276 - -10.380937253 Hartree
31 CR(1)O26 s(100.00%) 1.999997679 - -19.363808164 Hartree
32 CR(1)C27 s(100.00%) 1.999993775 - -10.385014896 Hartree
33 LP(1)Br3 s(86.89%)p0.15(13.10%)d0.00(0.00%) 1.996829308 - -0.819039339 Hartree
34 LP(2)Br3 s(2.68%)p36.33(97.29%)d0.01(0.04%) 1.976768423 - -0.428546790 Hartree
35 LP(3)Br3 s(1.68%)p58.54(98.27%)d0.03(0.05%) 1.916149490 - -0.421696298 Hartree
36 LP(1)O16 s(57.73%)p0.73(42.22%)d0.00(0.05%) 1.976665243 - -0.667939798 Hartree
37 LP(2)O16 s(0.00%)p1.00(99.81%)d0.00(0.18%) 1.872015841 - -0.381583070 Hartree
38 LP(1)O26 s(35.64%)p1.80(64.27%)d0.00(0.09%) 1.963002301 - -0.634078333 Hartree
39 LP(2)O26 s(0.00%)p1.00(99.86%)d0.00(0.14%) 1.715608698 - -0.477482521 Hartree
40 BD(1)C1(C2) 1s(33.30%)p2.00(66.63%)d0.00(0.07%) 0.989261837 - -0.231296698 Hartree
41 BD(1)C2(C1) 2s(29.67%)p2.37(70.25%)d0.00(0.08%) 1.009401229 - -0.244549022 Hartree
42 BD(1)C1(C18) 1s(38.06%)p1.63(61.87%)d0.00(0.07%) 0.976804686 - -0.164373501 Hartree
43 BD(1)C18(C1) 18s(35.32%)p1.83(64.63%)d0.00(0.05%) 1.023284406 - -0.188522061 Hartree
44 BD(2)C1(C18) 1s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.713058453 - -0.281532611 Hartree
45 BD(2)C18(C1) 18s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.046481731 - -0.275756029 Hartree
46 BD(1)C1(H33) 1s(28.62%)p2.49(71.30%)d0.00(0.08%) 1.289001724 - -0.303017854 Hartree
47 BD(1)H33(C1) 33s(100.00%) 0.707117284 - -0.024419049 Hartree
48 BD(1)C2(Br3) 2s(13.07%)p6.64(86.83%)d0.01(0.10%) 0.965495686 - -0.357530457 Hartree
49 BD(1)Br3(C2) 3s(8.82%)p10.28(90.72%)d0.05(0.46%) 0.992011428 - -0.376548681 Hartree
50 BD(1)C2(C4) 2s(29.19%)p2.42(70.75%)d0.00(0.06%) 1.123187351 - -0.279165720 Hartree
51 BD(1)C4(C2) 4s(30.38%)p2.29(69.55%)d0.00(0.07%) 0.941901823 - -0.214957640 Hartree
52 BD(1)C2(H17) 2s(28.20%)p2.54(71.72%)d0.00(0.08%) 1.285988237 - -0.314592368 Hartree
53 BD(1)H17(C2) 17s(100.00%) 0.713987947 - -0.031256691 Hartree
54 BD(1)C4(C5) 4s(38.48%)p1.60(61.47%)d0.00(0.05%) 1.004105942 - -0.177686384 Hartree
55 BD(1)C5(C4) 5s(30.55%)p2.27(69.39%)d0.00(0.06%) 1.033825253 - -0.173538561 Hartree
56 BD(1)C4(O16) 4s(30.97%)p2.22(68.86%)d0.01(0.17%) 0.687237641 - -0.042148335 Hartree
57 BD(1)O16(C4) 16s(42.21%)p1.36(57.49%)d0.01(0.30%) 1.315904247 - -0.515723696 Hartree
58 BD(2)C4(O16) 4s(0.02%)p99.99(99.75%)d9.60(0.22%) 0.778107207 - -0.240032643 Hartree
59 BD(2)O16(C4) 16s(0.05%)p99.99(99.66%)d6.43(0.29%) 1.361431454 - -0.362622576 Hartree
60 BD(1)C5(C6) 5s(34.36%)p1.91(65.59%)d0.00(0.04%) 1.032959693 - -0.128857541 Hartree
61 BD(1)C6(C5) 6s(34.19%)p1.92(65.74%)d0.00(0.07%) 0.960439903 - -0.092982049 Hartree
62 BD(1)C5(C10) 5s(35.03%)p1.85(64.92%)d0.00(0.05%) 1.024219262 - -0.128528579 Hartree
63 BD(1)C10(C5) 10s(34.76%)p1.87(65.17%)d0.00(0.07%) 0.974580971 - -0.104211786 Hartree
64 BD(2)C5(C10) 5s(0.00%)p1.00(99.98%)d0.00(0.01%) 1.071471128 - -0.215835920 Hartree
65 BD(2)C10(C5) 10s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.972656775 - -0.213340587 Hartree
66 BD(1)C6(C7) 6s(35.95%)p1.78(63.99%)d0.00(0.06%) 1.003688487 - -0.097639746 Hartree
67 BD(1)C7(C6) 7s(35.25%)p1.84(64.69%)d0.00(0.07%) 0.990075828 - -0.092566902 Hartree
68 BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.925589898 - -0.200333127 Hartree
69 BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.977464425 - -0.198909392 Hartree
70 BD(1)C6(H15) 6s(29.79%)p2.35(70.13%)d0.00(0.07%) 1.263165204 - -0.216314507 Hartree
71 BD(1)H15(C6) 15s(100.00%) 0.731828015 - 0.034246277 Hartree
72 BD(1)C7(C8) 7s(34.99%)p1.86(64.95%)d0.00(0.07%) 0.998151109 - -0.101033286 Hartree
73 BD(1)C8(C7) 8s(35.26%)p1.83(64.67%)d0.00(0.07%) 0.998691082 - -0.101588309 Hartree
74 BD(1)C7(H14) 7s(29.70%)p2.36(70.23%)d0.00(0.07%) 1.253542932 - -0.211861627 Hartree
75 BD(1)H14(C7) 14s(100.00%) 0.740778917 - 0.031103448 Hartree
76 BD(1)C8(C9) 8s(35.19%)p1.84(64.74%)d0.00(0.07%) 0.994492204 - -0.100848956 Hartree
77 BD(1)C9(C8) 9s(35.17%)p1.84(64.77%)d0.00(0.06%) 1.001718753 - -0.104209661 Hartree
78 BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.928609329 - -0.199902099 Hartree
79 BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.985953220 - -0.202882377 Hartree
80 BD(1)C8(H13) 8s(29.48%)p2.39(70.45%)d0.00(0.07%) 1.251817596 - -0.214245617 Hartree
81 BD(1)H13(C8) 13s(100.00%) 0.742652849 - 0.027322964 Hartree
82 BD(1)C9(C10) 9s(35.15%)p1.84(64.78%)d0.00(0.07%) 0.983212883 - -0.095841688 Hartree
83 BD(1)C10(C9) 10s(36.12%)p1.77(63.82%)d0.00(0.06%) 1.011170173 - -0.108260956 Hartree
84 BD(1)C9(H12) 9s(29.62%)p2.37(70.31%)d0.00(0.07%) 1.250291169 - -0.215664846 Hartree
85 BD(1)H12(C9) 12s(100.00%) 0.744107778 - 0.023304977 Hartree
86 BD(1)C10(H11) 10s(29.03%)p2.44(70.89%)d0.00(0.08%) 1.232596923 - -0.226573720 Hartree
87 BD(1)H11(C10) 11s(100.00%) 0.763463736 - -0.006842253 Hartree
88 BD(1)C18(C19) 18s(32.08%)p2.12(67.87%)d0.00(0.05%) 1.032415099 - -0.210300814 Hartree
89 BD(1)C19(C18) 19s(33.42%)p1.99(66.52%)d0.00(0.07%) 0.964765481 - -0.178009186 Hartree
90 BD(1)C18(C23) 18s(32.53%)p2.07(67.42%)d0.00(0.05%) 1.026927916 - -0.210759138 Hartree
91 BD(1)C23(C18) 23s(33.70%)p1.96(66.23%)d0.00(0.07%) 0.975844353 - -0.182642265 Hartree
92 BD(1)C19(C20) 19s(36.70%)p1.72(63.24%)d0.00(0.07%) 0.994656576 - -0.153226739 Hartree
93 BD(1)C20(C19) 20s(36.81%)p1.71(63.12%)d0.00(0.07%) 0.995509836 - -0.150609885 Hartree
94 BD(2)C19(C20) 19s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.876314112 - -0.266423675 Hartree
95 BD(2)C20(C19) 20s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.009873270 - -0.266714219 Hartree
96 BD(1)C19(H32) 19s(29.80%)p2.35(70.13%)d0.00(0.07%) 1.264722569 - -0.285718825 Hartree
97 BD(1)H32(C19) 32s(100.00%) 0.727011523 - -0.029731400 Hartree
98 BD(1)C20(C21) 20s(32.36%)p2.09(67.56%)d0.00(0.08%) 0.979970722 - -0.188982848 Hartree
99 BD(1)C21(C20) 21s(35.86%)p1.79(64.09%)d0.00(0.05%) 1.019610591 - -0.214632028 Hartree
100 BD(1)C20(H31) 20s(30.77%)p2.25(69.17%)d0.00(0.06%) 1.276637521 - -0.281397915 Hartree
101 BD(1)H31(C20) 31s(100.00%) 0.713124522 - -0.015504448 Hartree
102 BD(1)C21(C22) 21s(37.26%)p1.68(62.69%)d0.00(0.05%) 1.013865343 - -0.220278736 Hartree
103 BD(1)C22(C21) 22s(32.47%)p2.08(67.45%)d0.00(0.08%) 1.000029222 - -0.203539487 Hartree
104 BD(1)C21(O26) 21s(26.68%)p2.74(73.12%)d0.01(0.20%) 0.662729853 - -0.146998040 Hartree
105 BD(1)O26(C21) 26s(36.03%)p1.77(63.80%)d0.00(0.16%) 1.354939816 - -0.599470403 Hartree
106 BD(1)C22(C23) 22s(36.93%)p1.71(63.01%)d0.00(0.07%) 0.998456923 - -0.160698240 Hartree
107 BD(1)C23(C22) 23s(36.63%)p1.73(63.30%)d0.00(0.07%) 0.991355103 - -0.160244989 Hartree
108 BD(2)C22(C23) 22s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.038620094 - -0.279383321 Hartree
109 BD(2)C23(C22) 23s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.873669674 - -0.273539997 Hartree
110 BD(1)C22(H25) 22s(30.53%)p2.27(69.41%)d0.00(0.07%) 1.263958050 - -0.291294231 Hartree
111 BD(1)H25(C22) 25s(100.00%) 0.726744073 - -0.037976070 Hartree
112 BD(1)C23(H24) 23s(29.58%)p2.38(70.35%)d0.00(0.07%) 1.254458604 - -0.291393280 Hartree
113 BD(1)H24(C23) 24s(100.00%) 0.738008054 - -0.044694789 Hartree
114 BD(1)O26(C27) 26s(28.27%)p2.53(71.61%)d0.00(0.12%) 1.405551114 - -0.583754682 Hartree
115 BD(1)C27(O26) 27s(17.91%)p4.57(81.83%)d0.01(0.27%) 0.595005348 - -0.187277623 Hartree
116 BD(1)C27(H28) 27s(27.47%)p2.64(72.43%)d0.00(0.10%) 1.238051876 - -0.285112307 Hartree
117 BD(1)H28(C27) 28s(100.00%) 0.766621402 - -0.053695265 Hartree
118 BD(1)C27(H29) 27s(27.22%)p2.67(72.69%)d0.00(0.09%) 1.259904471 - -0.276527028 Hartree
119 BD(1)H29(C27) 29s(100.00%) 0.736673093 - -0.019171237 Hartree
120 BD(1)C27(H30) 27s(27.47%)p2.64(72.43%)d0.00(0.10%) 1.238233418 - -0.285120268 Hartree
121 BD(1)H30(C27) 30s(100.00%) 0.766405661 - -0.053487920 Hartree
122 RY(1)C1 s(4.01%)p22.62(90.78%)d1.30(5.20%) 0.824755434 - -0.288164978 Hartree
123 RY(2)C1 s(0.04%)p99.99(97.85%)d56.95(2.11%) 0.005982402 - 0.968079563 Hartree
124 RY(3)C1 s(1.37%)p70.90(97.20%)d1.04(1.43%) 0.004192310 - 0.727325456 Hartree
125 RY(4)C1 s(38.73%)p0.06(2.25%)d1.52(59.02%) 0.003167512 - 0.548367008 Hartree
126 RY(5)C1 s(53.19%)p0.04(2.24%)d0.84(44.57%) 0.000735053 - 1.535660905 Hartree
127 RY(6)C1 s(0.73%)p1.69(1.23%)d99.99(98.04%) 0.000491520 - 1.276448837 Hartree
128 RY(7)C1 s(57.07%)p0.04(2.29%)d0.71(40.63%) 0.000197030 - 1.967431296 Hartree
129 RY(8)C1 s(4.99%)p0.33(1.63%)d18.72(93.39%) 0.000062362 - 3.068561926 Hartree
130 RY(9)C1 s(30.28%)p0.02(0.70%)d2.28(69.02%) 0.000036241 - 1.771452196 Hartree
131 RY(10)C1 s(9.60%)p0.43(4.11%)d8.99(86.29%) 0.000016793 - 2.834401607 Hartree
132 RY(1)C2 s(0.13%)p99.99(93.29%)d52.59(6.59%) 0.000013076 - 2.146450409 Hartree
133 RY(2)C2 s(0.02%)p99.99(91.37%)d99.99(8.61%) 0.005430904 - 0.690006374 Hartree
134 RY(3)C2 s(0.54%)p99.99(82.79%)d30.97(16.67%) 0.004847736 - 0.712301003 Hartree
135 RY(4)C2 s(58.58%)p0.02(1.02%)d0.69(40.40%) 0.001567539 - 0.909352781 Hartree
136 RY(5)C2 s(16.68%)p0.37(6.19%)d4.62(77.13%) 0.000724392 - 1.392567240 Hartree
137 RY(6)C2 s(0.49%)p35.20(17.12%)d99.99(82.39%) 0.000541151 - 1.640221867 Hartree
138 RY(7)C2 s(11.07%)p0.16(1.75%)d7.87(87.18%) 0.000352147 - 1.635770419 Hartree
139 RY(8)C2 s(10.68%)p0.26(2.82%)d8.10(86.50%) 0.000241506 - 2.095105716 Hartree
140 RY(9)C2 s(7.51%)p0.50(3.77%)d11.82(88.72%) 0.000104621 - 1.985165371 Hartree
141 RY(10)C2 s(94.19%)p0.00(0.34%)d0.06(5.48%) 0.000053684 - 1.917025855 Hartree
142 RY(1)Br3 s(4.71%)p5.48(25.80%)d14.77(69.50%) 0.000013571 - 4.018030390 Hartree
143 RY(2)Br3 s(3.07%)p14.54(44.68%)d17.01(52.25%) 0.001400282 - 0.469310018 Hartree
144 RY(3)Br3 s(30.66%)p1.36(41.69%)d0.90(27.65%) 0.001212262 - 0.478890086 Hartree
145 RY(4)Br3 s(21.10%)p1.95(41.15%)d1.79(37.75%) 0.000544356 - 0.466933418 Hartree
146 RY(5)Br3 s(1.24%)p23.97(29.67%)d55.80(69.09%) 0.000211654 - 0.443430186 Hartree
147 RY(6)Br3 s(9.41%)p4.34(40.81%)d5.29(49.78%) 0.000136684 - 0.566797546 Hartree
148 RY(7)Br3 s(1.16%)p23.77(27.53%)d61.56(71.31%) 0.000073093 - 0.530345940 Hartree
149 RY(8)Br3 s(36.41%)p0.02(0.68%)d1.73(62.91%) 0.000055341 - 0.922841059 Hartree
150 RY(9)Br3 s(78.91%)p0.09(7.19%)d0.18(13.90%) 0.000042604 - 1.255738495 Hartree
151 RY(10)Br3 s(14.18%)p2.87(40.66%)d3.19(45.16%) 0.000028436 - 4.540178984 Hartree
152 RY(11)Br3 s(99.17%)p0.01(0.73%)d0.00(0.10%) 0.000014750 - 0.884528887 Hartree
153 RY(12)Br3 s(99.92%)p0.00(0.04%)d0.00(0.04%) 0.000001241 - 44.084519246 Hartree
154 RY(1)C4 s(14.28%)p5.97(85.21%)d0.04(0.50%) 0.000000188 - 33.514814440 Hartree
155 RY(2)C4 s(0.53%)p99.99(74.61%)d46.67(24.86%) 0.017761229 - 0.698165878 Hartree
156 RY(3)C4 s(0.38%)p99.99(53.46%)d99.99(46.16%) 0.006377390 - 1.194497156 Hartree
157 RY(4)C4 s(0.84%)p51.49(43.30%)d66.42(55.86%) 0.002945869 - 1.332028130 Hartree
158 RY(5)C4 s(1.78%)p13.05(23.18%)d42.26(75.05%) 0.002152311 - 1.613560963 Hartree
159 RY(6)C4 s(54.57%)p0.19(10.33%)d0.64(35.10%) 0.001448538 - 1.608930863 Hartree
160 RY(7)C4 s(71.88%)p0.01(0.65%)d0.38(27.48%) 0.000858061 - 1.576238130 Hartree
161 RY(8)C4 s(3.40%)p0.70(2.37%)d27.68(94.23%) 0.000255345 - 2.856476632 Hartree
162 RY(9)C4 s(49.95%)p0.13(6.64%)d0.87(43.41%) 0.000161375 - 1.797843231 Hartree
163 RY(10)C4 s(2.53%)p0.24(0.62%)d38.29(96.85%) 0.000059367 - 2.822697104 Hartree
164 RY(1)C5 s(0.24%)p99.99(94.94%)d20.05(4.82%) 0.000013154 - 2.086266258 Hartree
165 RY(2)C5 s(3.68%)p24.90(91.74%)d1.24(4.57%) 0.005003141 - 1.143016738 Hartree
166 RY(3)C5 s(84.32%)p0.02(1.93%)d0.16(13.75%) 0.004756916 - 1.206855143 Hartree
167 RY(4)C5 s(1.51%)p0.14(0.21%)d65.07(98.28%) 0.000810426 - 1.164029471 Hartree
168 RY(5)C5 s(0.03%)p99.99(97.20%)d99.99(2.78%) 0.000760036 - 1.813831602 Hartree
169 RY(6)C5 s(0.11%)p20.18(2.19%)d99.99(97.70%) 0.000738598 - 0.637356945 Hartree
170 RY(7)C5 s(10.86%)p0.35(3.82%)d7.85(85.32%) 0.000215680 - 1.781873032 Hartree
171 RY(8)C5 s(89.17%)p0.01(0.80%)d0.11(10.04%) 0.000117556 - 2.167902743 Hartree
172 RY(9)C5 s(6.80%)p1.06(7.23%)d12.65(85.98%) 0.000077760 - 3.965219819 Hartree
173 RY(10)C5 s(3.33%)p0.02(0.06%)d28.98(96.61%) 0.000028047 - 2.320771114 Hartree
174 RY(1)C6 s(0.05%)p99.99(95.26%)d99.99(4.69%) 0.000002543 - 2.249073681 Hartree
175 RY(2)C6 s(0.45%)p99.99(96.81%)d6.09(2.74%) 0.005253682 - 1.136153807 Hartree
176 RY(3)C6 s(0.01%)p99.99(39.93%)d99.99(60.05%) 0.002898975 - 0.728075628 Hartree
177 RY(4)C6 s(0.34%)p99.99(50.30%)d99.99(49.36%) 0.000788137 - 1.310845022 Hartree
178 RY(5)C6 s(90.51%)p0.01(0.98%)d0.09(8.51%) 0.000310234 - 1.133914655 Hartree
179 RY(6)C6 s(8.51%)p0.16(1.33%)d10.60(90.16%) 0.000207524 - 1.024178947 Hartree
180 RY(7)C6 s(64.64%)p0.04(2.31%)d0.51(33.04%) 0.000099949 - 2.222606749 Hartree
181 RY(8)C6 s(30.26%)p0.12(3.61%)d2.19(66.13%) 0.000041836 - 3.375696555 Hartree
182 RY(9)C6 s(1.68%)p4.74(7.96%)d53.81(90.36%) 0.000027171 - 2.796168195 Hartree
183 RY(10)C6 s(3.63%)p0.46(1.67%)d26.11(94.70%) 0.000002762 - 1.750055832 Hartree
184 RY(1)C7 s(0.09%)p99.99(92.63%)d76.64(7.27%) 0.000001135 - 2.150449434 Hartree
185 RY(2)C7 s(0.15%)p99.99(98.84%)d6.80(1.01%) 0.004752165 - 1.175713724 Hartree
186 RY(3)C7 s(0.09%)p0.15(0.01%)d99.99(99.90%) 0.002364005 - 0.627857147 Hartree
187 RY(4)C7 s(0.05%)p99.99(88.21%)d99.99(11.74%) 0.000514435 - 1.847905763 Hartree
188 RY(5)C7 s(89.53%)p0.00(0.06%)d0.12(10.40%) 0.000318422 - 0.633162680 Hartree
189 RY(6)C7 s(9.30%)p0.13(1.20%)d9.63(89.50%) 0.000153753 - 1.079076081 Hartree
190 RY(7)C7 s(97.35%)p0.00(0.12%)d0.03(2.54%) 0.000120638 - 2.132737001 Hartree
191 RY(8)C7 s(0.97%)p6.62(6.39%)d96.00(92.64%) 0.000045622 - 4.094461129 Hartree
192 RY(9)C7 s(1.09%)p7.02(7.66%)d83.63(91.25%) 0.000003427 - 2.038560906 Hartree
193 RY(10)C7 s(1.46%)p3.47(5.06%)d64.19(93.48%) 0.000000766 - 1.844547183 Hartree
194 RY(1)C8 s(0.27%)p99.99(92.20%)d28.21(7.53%) 0.000000822 - 2.013635869 Hartree
195 RY(2)C8 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.004699491 - 1.177842648 Hartree
196 RY(3)C8 s(0.01%)p1.00(1.21%)d81.68(98.78%) 0.002170548 - 0.625430237 Hartree
197 RY(4)C8 s(0.00%)p1.00(87.25%)d0.15(12.74%) 0.000631234 - 1.825430481 Hartree
198 RY(5)C8 s(12.46%)p0.08(1.04%)d6.94(86.50%) 0.000308872 - 0.644659254 Hartree
199 RY(6)C8 s(85.68%)p0.00(0.27%)d0.16(14.05%) 0.000125718 - 2.081228984 Hartree
200 RY(7)C8 s(97.38%)p0.00(0.07%)d0.03(2.54%) 0.000108892 - 1.098132545 Hartree
201 RY(8)C8 s(0.17%)p38.12(6.58%)d99.99(93.25%) 0.000036770 - 4.076627551 Hartree
202 RY(9)C8 s(3.99%)p0.34(1.37%)d23.69(94.64%) 0.000003201 - 2.031352067 Hartree
203 RY(10)C8 s(0.10%)p99.99(11.31%)d99.99(88.60%) 0.000000499 - 2.251614117 Hartree
204 RY(1)C9 s(0.10%)p99.99(93.14%)d64.55(6.75%) 0.000000206 - 1.608911918 Hartree
205 RY(2)C9 s(0.45%)p99.99(98.43%)d2.53(1.13%) 0.004987605 - 1.159000829 Hartree
206 RY(3)C9 s(0.00%)p1.00(22.88%)d3.37(77.12%) 0.002485868 - 0.627542344 Hartree
207 RY(4)C9 s(0.01%)p1.00(68.10%)d0.47(31.89%) 0.000562164 - 1.540127235 Hartree
208 RY(5)C9 s(87.08%)p0.00(0.15%)d0.15(12.78%) 0.000393540 - 0.905035193 Hartree
209 RY(6)C9 s(12.08%)p0.13(1.52%)d7.15(86.40%) 0.000213505 - 1.119817809 Hartree
210 RY(7)C9 s(97.04%)p0.00(0.04%)d0.03(2.92%) 0.000104061 - 2.089680421 Hartree
211 RY(8)C9 s(0.81%)p8.45(6.86%)d99.99(92.33%) 0.000042638 - 4.061900747 Hartree
212 RY(9)C9 s(0.95%)p5.64(5.33%)d99.11(93.72%) 0.000002826 - 2.101877323 Hartree
213 RY(10)C9 s(1.54%)p2.43(3.74%)d61.39(94.71%) 0.000001514 - 1.860896369 Hartree
214 RY(1)C10 s(0.04%)p99.99(92.84%)d99.99(7.12%) 0.000001258 - 1.978905845 Hartree
215 RY(2)C10 s(0.53%)p99.99(97.49%)d3.74(1.98%) 0.004146320 - 1.168968533 Hartree
216 RY(3)C10 s(0.05%)p99.99(29.92%)d99.99(70.03%) 0.002174370 - 0.742174729 Hartree
217 RY(4)C10 s(0.00%)p1.00(63.89%)d0.57(36.11%) 0.000811733 - 1.433148044 Hartree
218 RY(5)C10 s(98.37%)p0.01(0.56%)d0.01(1.06%) 0.000527050 - 0.978525695 Hartree
219 RY(6)C10 s(2.81%)p0.87(2.45%)d33.68(94.74%) 0.000147873 - 0.926134091 Hartree
220 RY(7)C10 s(46.18%)p0.09(3.95%)d1.08(49.88%) 0.000104593 - 2.304053879 Hartree
221 RY(8)C10 s(40.74%)p0.09(3.48%)d1.37(55.78%) 0.000051200 - 2.983477367 Hartree
222 RY(9)C10 s(9.98%)p0.54(5.43%)d8.48(84.59%) 0.000024919 - 2.851057469 Hartree
223 RY(10)C10 s(1.38%)p0.11(0.15%)d71.18(98.47%) 0.000017298 - 1.998802986 Hartree
224 RY(1)H11 s(100.00%) 0.000002244 - 2.231966913 Hartree
225 RY(1)H12 s(100.00%) 0.001483639 - 0.549676706 Hartree
226 RY(1)H13 s(100.00%) 0.000713498 - 0.482801760 Hartree
227 RY(1)H14 s(100.00%) 0.000689399 - 0.486956882 Hartree
228 RY(1)H15 s(100.00%) 0.000696672 - 0.489030790 Hartree
229 RY(1)O16 s(0.68%)p99.99(98.69%)d0.94(0.64%) 0.001439138 - 0.510552372 Hartree
230 RY(2)O16 s(0.68%)p99.99(96.52%)d4.12(2.80%) 0.002324226 - 1.120511106 Hartree
231 RY(3)O16 s(72.22%)p0.21(15.24%)d0.17(12.54%) 0.000611094 - 0.937810397 Hartree
232 RY(4)O16 s(16.41%)p4.48(73.46%)d0.62(10.13%) 0.000200599 - 1.981012288 Hartree
233 RY(5)O16 s(53.05%)p0.01(0.75%)d0.87(46.20%) 0.000102662 - 0.978368439 Hartree
234 RY(6)O16 s(42.85%)p0.02(0.92%)d1.31(56.23%) 0.000054676 - 2.738642181 Hartree
235 RY(7)O16 s(0.43%)p3.21(1.39%)d99.99(98.17%) 0.000028044 - 2.383766892 Hartree
236 RY(8)O16 s(0.16%)p10.70(1.72%)d99.99(98.12%) 0.000010323 - 1.934813033 Hartree
237 RY(9)O16 s(13.13%)p0.45(5.89%)d6.17(80.98%) 0.000007372 - 1.729706079 Hartree
238 RY(10)O16 s(0.41%)p15.05(6.23%)d99.99(93.35%) 0.000002674 - 2.866767073 Hartree
239 RY(1)H17 s(100.00%) 0.000001469 - 1.919014731 Hartree
240 RY(1)C18 s(0.29%)p99.99(94.49%)d17.98(5.22%) 0.001494795 - 0.551885380 Hartree
241 RY(2)C18 s(1.40%)p66.40(92.84%)d4.12(5.76%) 0.005579107 - 1.096329272 Hartree
242 RY(3)C18 s(3.43%)p16.24(55.68%)d11.93(40.90%) 0.004515177 - 1.128496403 Hartree
243 RY(4)C18 s(0.12%)p9.32(1.13%)d99.99(98.74%) 0.000564296 - 1.060991955 Hartree
244 RY(5)C18 s(58.10%)p0.12(6.69%)d0.61(35.21%) 0.000537749 - 1.717002144 Hartree
245 RY(6)C18 s(11.38%)p2.71(30.86%)d5.08(57.76%) 0.000327527 - 1.342356390 Hartree
246 RY(7)C18 s(52.39%)p0.21(10.77%)d0.70(36.84%) 0.000212254 - 1.662020154 Hartree
247 RY(8)C18 s(41.22%)p0.09(3.67%)d1.34(55.11%) 0.000149064 - 1.864258734 Hartree
248 RY(9)C18 s(29.65%)p0.13(3.88%)d2.24(66.47%) 0.000081941 - 2.962269002 Hartree
249 RY(10)C18 s(2.09%)p0.04(0.08%)d46.78(97.83%) 0.000010880 - 2.740959781 Hartree
250 RY(1)C19 s(0.09%)p99.99(92.99%)d73.28(6.91%) 0.000003271 - 2.180793903 Hartree
251 RY(2)C19 s(0.85%)p99.99(96.90%)d2.65(2.25%) 0.004739588 - 1.123894416 Hartree
252 RY(3)C19 s(0.00%)p1.00(31.63%)d2.16(68.36%) 0.002349511 - 0.662330709 Hartree
253 RY(4)C19 s(82.10%)p0.02(1.83%)d0.20(16.07%) 0.000875581 - 1.361855696 Hartree
254 RY(5)C19 s(0.00%)p1.00(56.66%)d0.76(43.33%) 0.000197992 - 1.082717455 Hartree
255 RY(6)C19 s(26.90%)p0.05(1.22%)d2.67(71.88%) 0.000172691 - 0.977729915 Hartree
256 RY(7)C19 s(75.57%)p0.02(1.78%)d0.30(22.65%) 0.000082609 - 2.231158134 Hartree
257 RY(8)C19 s(0.57%)p17.80(10.12%)d99.99(89.31%) 0.000031009 - 3.516313328 Hartree
258 RY(9)C19 s(12.84%)p0.40(5.19%)d6.38(81.97%) 0.000008873 - 1.663011411 Hartree
259 RY(10)C19 s(1.16%)p1.60(1.86%)d83.65(96.98%) 0.000008104 - 2.248292532 Hartree
260 RY(1)C20 s(0.05%)p99.99(95.49%)d91.44(4.46%) 0.000004632 - 2.130953484 Hartree
261 RY(2)C20 s(0.09%)p99.99(97.34%)d29.40(2.57%) 0.004940108 - 1.028831034 Hartree
262 RY(3)C20 s(0.01%)p99.99(85.07%)d99.99(14.91%) 0.003174487 - 0.670395063 Hartree
263 RY(4)C20 s(90.16%)p0.00(0.16%)d0.11(9.68%) 0.000605242 - 0.653007403 Hartree
264 RY(5)C20 s(0.16%)p82.13(13.07%)d99.99(86.77%) 0.000359347 - 1.077071363 Hartree
265 RY(6)C20 s(9.63%)p0.20(1.91%)d9.19(88.47%) 0.000230853 - 1.599517657 Hartree
266 RY(7)C20 s(94.07%)p0.00(0.05%)d0.06(5.88%) 0.000087751 - 2.063366777 Hartree
267 RY(8)C20 s(0.02%)p99.99(1.83%)d99.99(98.15%) 0.000049579 - 3.969960318 Hartree
268 RY(9)C20 s(5.20%)p0.98(5.08%)d17.26(89.72%) 0.000025893 - 1.630474421 Hartree
269 RY(10)C20 s(0.67%)p0.33(0.22%)d99.99(99.11%) 0.000014330 - 2.071309011 Hartree
270 RY(1)C21 s(2.18%)p43.53(94.84%)d1.37(2.98%) 0.000001743 - 2.197108198 Hartree
271 RY(2)C21 s(0.27%)p99.99(81.72%)d66.87(18.01%) 0.006659334 - 0.821140023 Hartree
272 RY(3)C21 s(0.01%)p1.00(1.59%)d61.71(98.40%) 0.003595161 - 1.150489903 Hartree
273 RY(4)C21 s(45.39%)p0.04(2.02%)d1.16(52.59%) 0.002197720 - 1.817503101 Hartree
274 RY(5)C21 s(0.00%)p1.00(1.09%)d90.54(98.91%) 0.001809757 - 1.751691922 Hartree
275 RY(6)C21 s(28.51%)p0.50(14.18%)d2.01(57.31%) 0.000687440 - 1.721893572 Hartree
276 RY(7)C21 s(0.01%)p1.00(97.30%)d0.03(2.69%) 0.000312694 - 1.631148650 Hartree
277 RY(8)C21 s(61.38%)p0.06(3.39%)d0.57(35.22%) 0.000277912 - 0.514596200 Hartree
278 RY(9)C21 s(50.02%)p0.07(3.37%)d0.93(46.62%) 0.000136686 - 2.503063901 Hartree
279 RY(10)C21 s(12.44%)p0.05(0.60%)d6.99(86.96%) 0.000031786 - 3.097019068 Hartree
280 RY(1)C22 s(0.15%)p99.99(92.51%)d49.78(7.34%) 0.000003479 - 2.235993261 Hartree
281 RY(2)C22 s(0.26%)p99.99(99.00%)d2.89(0.74%) 0.003918679 - 1.103655463 Hartree
282 RY(3)C22 s(0.00%)p1.00(97.04%)d0.03(2.96%) 0.002387692 - 0.672677050 Hartree
283 RY(4)C22 s(85.82%)p0.00(0.16%)d0.16(14.02%) 0.000561715 - 0.484759766 Hartree
284 RY(5)C22 s(0.25%)p1.23(0.31%)d99.99(99.45%) 0.000331771 - 1.100647879 Hartree
285 RY(6)C22 s(48.55%)p0.03(1.39%)d1.03(50.06%) 0.000288666 - 1.757646372 Hartree
286 RY(7)C22 s(31.99%)p0.04(1.34%)d2.08(66.67%) 0.000064891 - 2.887912101 Hartree
287 RY(8)C22 s(19.48%)p0.23(4.44%)d3.90(76.07%) 0.000046586 - 2.568522743 Hartree
288 RY(9)C22 s(11.50%)p0.34(3.95%)d7.35(84.55%) 0.000022301 - 2.234602894 Hartree
289 RY(10)C22 s(2.08%)p0.03(0.05%)d46.99(97.86%) 0.000022552 - 1.991458622 Hartree
290 RY(1)C23 s(0.04%)p99.99(92.53%)d99.99(7.43%) 0.000000788 - 2.175731005 Hartree
291 RY(2)C23 s(0.60%)p99.99(97.51%)d3.12(1.89%) 0.004478695 - 1.116969288 Hartree
292 RY(3)C23 s(0.13%)p99.99(26.38%)d99.99(73.49%) 0.002474916 - 0.668212131 Hartree
293 RY(4)C23 s(33.82%)p1.21(41.06%)d0.74(25.13%) 0.000776560 - 1.421713543 Hartree
294 RY(5)C23 s(55.16%)p0.47(26.13%)d0.34(18.70%) 0.000293068 - 0.931359675 Hartree
295 RY(6)C23 s(27.84%)p0.03(0.82%)d2.56(71.34%) 0.000279481 - 0.974189646 Hartree
296 RY(7)C23 s(47.35%)p0.08(3.94%)d1.03(48.71%) 0.000072285 - 2.396267467 Hartree
297 RY(8)C23 s(0.25%)p28.57(7.27%)d99.99(92.48%) 0.000037462 - 2.935634387 Hartree
298 RY(9)C23 s(33.70%)p0.13(4.53%)d1.83(61.77%) 0.000017069 - 1.592569281 Hartree
299 RY(10)C23 s(1.19%)p0.01(0.02%)d82.80(98.79%) 0.000015705 - 2.779727685 Hartree
300 RY(1)H24 s(100.00%) 0.000003179 - 2.165429499 Hartree
301 RY(1)H25 s(100.00%) 0.000890543 - 0.483651473 Hartree
302 RY(1)O26 s(17.09%)p4.45(76.10%)d0.40(6.81%) 0.000688089 - 0.486737159 Hartree
303 RY(2)O26 s(0.00%)p1.00(97.62%)d0.02(2.38%) 0.003152895 - 0.996181353 Hartree
304 RY(3)O26 s(22.59%)p2.68(60.50%)d0.75(16.91%) 0.001982099 - 0.893565723 Hartree
305 RY(4)O26 s(0.00%)p1.00(0.34%)d99.99(99.66%) 0.000725001 - 1.776331309 Hartree
306 RY(5)O26 s(50.91%)p0.92(46.86%)d0.04(2.23%) 0.000208814 - 1.790630139 Hartree
307 RY(6)O26 s(21.33%)p0.35(7.53%)d3.33(71.14%) 0.000183164 - 1.957164827 Hartree
308 RY(7)O26 s(73.67%)p0.02(1.74%)d0.33(24.58%) 0.000077530 - 2.277371750 Hartree
309 RY(8)O26 s(9.54%)p0.67(6.39%)d8.81(84.06%) 0.000020900 - 3.259485624 Hartree
310 RY(9)O26 s(0.17%)p13.44(2.22%)d99.99(97.62%) 0.000013270 - 2.225384116 Hartree
311 RY(10)O26 s(4.74%)p0.25(1.16%)d19.83(94.09%) 0.000011812 - 1.705335063 Hartree
312 RY(1)C27 s(19.86%)p2.98(59.14%)d1.06(21.00%) 0.000006475 - 1.906447863 Hartree
313 RY(2)C27 s(2.36%)p40.21(94.90%)d1.16(2.74%) 0.001910576 - 0.961280733 Hartree
314 RY(3)C27 s(0.00%)p1.00(13.15%)d6.60(86.85%) 0.001424081 - 0.564913949 Hartree
315 RY(4)C27 s(8.56%)p1.56(13.32%)d9.12(78.12%) 0.000976963 - 1.682391221 Hartree
316 RY(5)C27 s(0.00%)p1.00(85.48%)d0.17(14.52%) 0.000281398 - 1.658016426 Hartree
317 RY(6)C27 s(7.35%)p0.17(1.22%)d12.44(91.43%) 0.000171456 - 0.628100910 Hartree
318 RY(7)C27 s(67.13%)p0.07(4.39%)d0.42(28.48%) 0.000019161 - 1.987378729 Hartree
319 RY(8)C27 s(52.33%)p0.36(19.01%)d0.55(28.66%) 0.000003867 - 3.116506248 Hartree
320 RY(9)C27 s(42.30%)p0.20(8.52%)d1.16(49.18%) 0.000001665 - 1.161722874 Hartree
321 RY(10)C27 s(0.03%)p52.38(1.50%)d99.99(98.47%) 0.000000105 - 2.458902144 Hartree
322 RY(1)H28 s(100.00%) 0.000000833 - 1.779664607 Hartree
323 RY(1)H29 s(100.00%) 0.000979058 - 0.516330307 Hartree
324 RY(1)H30 s(100.00%) 0.000263334 - 0.476926674 Hartree
325 RY(1)H31 s(100.00%) 0.000976904 - 0.516565985 Hartree
326 RY(1)H32 s(100.00%) 0.000914432 - 0.445833272 Hartree
327 RY(1)H33 s(100.00%) 0.000776621 - 0.447066275 Hartree
328 0.002737686 - 0.507864215 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999995627 - -10.403704944 Hartree
2 CR(1)C2 2 1.999993121 - -10.399521089 Hartree
3 CR(1)Br3 3 2.000000000 - -475.303914164 Hartree
4 CR(2)Br3 4 1.999999858 - -50.465864121 Hartree
5 CR(3)Br3 5 1.999864964 - -27.975633800 Hartree
6 CR(4)Br3 6 1.999999931 - -22.638752858 Hartree
7 CR(5)Br3 7 1.999991289 - -40.549595669 Hartree
8 CR(6)Br3 8 1.999999707 - -22.649339276 Hartree
9 CR(7)Br3 9 1.999971091 - -40.554087558 Hartree
10 CR(8)Br3 10 1.999999895 - -22.639946512 Hartree
11 CR(9)Br3 11 1.999986366 - -40.550107213 Hartree
12 CR(10)Br3 12 1.999996403 - -2.785473008 Hartree
13 CR(11)Br3 13 1.999997497 - -2.777062140 Hartree
14 CR(12)Br3 14 1.999993806 - -2.786562088 Hartree
15 CR(13)Br3 15 1.999992500 - -2.785529039 Hartree
16 CR(14)Br3 16 1.999997039 - -2.780578787 Hartree
17 CR(1)C4 17 1.999995396 - -10.408365920 Hartree
18 CR(1)C5 18 1.999996579 - -10.309626418 Hartree
19 CR(1)C6 19 1.999996297 - -10.297480238 Hartree
20 CR(1)C7 20 1.999996284 - -10.291119602 Hartree
21 CR(1)C8 21 1.999996331 - -10.297895321 Hartree
22 CR(1)C9 22 1.999996300 - -10.294435876 Hartree
23 CR(1)C10 23 1.999996404 - -10.306626678 Hartree
24 CR(1)O16 24 1.999997760 - -19.265269633 Hartree
25 CR(1)C18 25 1.999996575 - -10.375977199 Hartree
26 CR(1)C19 26 1.999996270 - -10.372617129 Hartree
27 CR(1)C20 27 1.999996101 - -10.354828754 Hartree
28 CR(1)C21 28 1.999995359 - -10.447639718 Hartree
29 CR(1)C22 29 1.999996208 - -10.364764239 Hartree
30 CR(1)C23 30 1.999996276 - -10.380937253 Hartree
31 CR(1)O26 31 1.999997679 - -19.363808164 Hartree
32 CR(1)C27 32 1.999993775 - -10.385014896 Hartree
33 LP(1)Br3 33 1.996829308 - -0.819039339 Hartree
34 LP(2)Br3 34 1.976768423 - -0.428546790 Hartree
35 LP(3)Br3 35 1.916149490 - -0.421696298 Hartree
36 LP(1)O16 36 1.976665243 - -0.667939798 Hartree
37 LP(2)O16 37 1.872015841 - -0.381583070 Hartree
38 LP(1)O26 38 1.963002301 - -0.634078333 Hartree
39 LP(2)O26 39 1.715608698 - -0.477482521 Hartree
40 BD(1)C1-C2 40, 41 1.983204794 - -0.750523659 Hartree
41 BD(1)C1-C18 42, 43 1.981755964 - -0.785922822 Hartree
42 BD(2)C1-C18 44, 45 1.606309278 - -0.422345727 Hartree
43 BD(1)C1-H33 46, 47 1.978144324 - -0.651938137 Hartree
44 BD(1)C2-Br3 48, 49 1.916230014 - -0.626891700 Hartree
45 BD(1)C2-C4 50, 51 1.978266152 - -0.701698129 Hartree
46 BD(1)C2-H17 52, 53 1.980435161 - -0.665589694 Hartree
47 BD(1)C4-C5 54, 55 1.981412539 - -0.702400903 Hartree
48 BD(1)C4-O16 56, 57 1.995170400 - -1.027255807 Hartree
49 BD(2)C4-O16 58, 59 1.965941314 - -0.495896222 Hartree
50 BD(1)C5-C6 60, 61 1.972863752 - -0.683600922 Hartree
51 BD(1)C5-C10 62, 63 1.976463665 - -0.693732541 Hartree
52 BD(2)C5-C10 64, 65 1.637027874 - -0.353212255 Hartree
53 BD(1)C6-C7 66, 67 1.981023488 - -0.686169090 Hartree
54 BD(2)C6-C7 68, 69 1.637833929 - -0.342261315 Hartree
55 BD(1)C6-H15 70, 71 1.981539908 - -0.578463899 Hartree
56 BD(1)C7-C8 72, 73 1.982434865 - -0.682927774 Hartree
57 BD(1)C7-H14 74, 75 1.982550750 - -0.576736748 Hartree
58 BD(1)C8-C9 76, 77 1.982104130 - -0.684750920 Hartree
59 BD(2)C8-C9 78, 79 1.612106371 - -0.341379712 Hartree
60 BD(1)C8-H13 80, 81 1.983223220 - -0.580389433 Hartree
61 BD(1)C9-C10 82, 83 1.980581388 - -0.690655569 Hartree
62 BD(1)C9-H12 84, 85 1.982858742 - -0.581672826 Hartree
63 BD(1)C10-H11 86, 87 1.982013533 - -0.599435317 Hartree
64 BD(1)C18-C19 88, 89 1.974599744 - -0.737297565 Hartree
65 BD(1)C18-C23 90, 91 1.976261979 - -0.745886023 Hartree
66 BD(1)C19-C20 92, 93 1.980801374 - -0.768728235 Hartree
67 BD(2)C19-C20 94, 95 1.728935745 - -0.417554921 Hartree
68 BD(1)C19-H32 96, 97 1.980811064 - -0.646444520 Hartree
69 BD(1)C20-C21 98, 99 1.976087474 - -0.762694389 Hartree
70 BD(1)C20-H31 100, 101 1.978413054 - -0.637715175 Hartree
71 BD(1)C21-C22 102, 103 1.983013860 - -0.773287874 Hartree
72 BD(1)C21-O26 104, 105 1.993918652 - -1.013070513 Hartree
73 BD(1)C22-C23 106, 107 1.979777437 - -0.774441234 Hartree
74 BD(2)C22-C23 108, 109 1.740971568 - -0.425984376 Hartree
75 BD(1)C22-H25 110, 111 1.978641686 - -0.654268376 Hartree
76 BD(1)C23-H24 112, 113 1.980707906 - -0.657412439 Hartree
77 BD(1)O26-C27 114, 115 1.990900641 - -0.877199580 Hartree
78 BD(1)C27-H28 116, 117 1.993122904 - -0.645829770 Hartree
79 BD(1)C27-H29 118, 119 1.991245469 - -0.636430567 Hartree
80 BD(1)C27-H30 120, 121 1.993099163 - -0.645779670 Hartree
81 LV(1)C21 120, 121 0.824755434 - -0.288164978 Hartree
82 BD*(1)C1-C2 0.015458273 - 0.274677939 Hartree
83 BD*(1)C1-C18 0.018333127 - 0.433027260 Hartree
84 BD*(2)C1-C18 0.153230907 - -0.134942913 Hartree
85 BD*(1)C1-H33 0.017974684 - 0.324501234 Hartree
86 BD*(1)C2-Br3 0.041277100 - -0.107187437 Hartree
87 BD*(1)C2-C4 0.086823021 - 0.207574769 Hartree
88 BD*(1)C2-H17 0.019541023 - 0.319740636 Hartree
89 BD*(1)C4-C5 0.056518656 - 0.351175958 Hartree
90 BD*(1)C4-O16 0.007971488 - 0.469383776 Hartree
91 BD*(2)C4-O16 0.173597347 - -0.106758998 Hartree
92 BD*(1)C5-C6 0.020535844 - 0.461761332 Hartree
93 BD*(1)C5-C10 0.022336568 - 0.460992176 Hartree
94 BD*(2)C5-C10 0.407100029 β -0.075964252 Hartree
95 BD*(1)C6-C7 0.012740827 β 0.495962442 Hartree
96 BD*(2)C6-C7 0.265220394 β -0.056981205 Hartree
97 BD*(1)C6-H15 0.013453311 β 0.396395669 Hartree
98 BD*(1)C7-C8 0.014407325 β 0.480306178 Hartree
99 BD*(1)C7-H14 0.011771098 β 0.395978569 Hartree
100 BD*(1)C8-C9 0.014106827 β 0.479692304 Hartree
101 BD*(2)C8-C9 0.302456179 β -0.061404765 Hartree
102 BD*(1)C8-H13 0.011247224 β 0.393466780 Hartree
103 BD*(1)C9-C10 0.013801669 β 0.486552926 Hartree
104 BD*(1)C9-H12 0.011540205 β 0.389312957 Hartree
105 BD*(1)C10-H11 0.014047126 β 0.366019344 Hartree
106 BD*(1)C18-C19 0.022580837 β 0.348987565 Hartree
107 BD*(1)C18-C23 0.026510290 β 0.352484620 Hartree
108 BD*(1)C19-C20 0.009365038 β 0.464891611 Hartree
109 BD*(2)C19-C20 0.157251638 β -0.115582973 Hartree
110 BD*(1)C19-H32 0.010923029 β 0.330994295 Hartree
111 BD*(1)C20-C21 0.023493839 β 0.359079513 Hartree
112 BD*(1)C20-H31 0.011348989 β 0.340812812 Hartree
113 BD*(1)C21-C22 0.030880705 β 0.349469652 Hartree
114 BD*(1)C21-O26 0.023751016 β 0.266602069 Hartree
115 BD*(1)C22-C23 0.010034589 β 0.453498004 Hartree
116 BD*(2)C22-C23 0.171318200 β -0.126938942 Hartree
117 BD*(1)C22-H25 0.012060437 β 0.324998075 Hartree
118 BD*(1)C23-H24 0.011758752 β 0.321324371 Hartree
119 BD*(1)O26-C27 0.009655821 β 0.106167275 Hartree
120 BD*(1)C27-H28 0.011550374 β 0.307022199 Hartree
121 BD*(1)C27-H29 0.005332096 β 0.340732302 Hartree
122 BD*(1)C27-H30 0.011539916 β 0.307171482 Hartree
123 RY(1)C1 122 0.005982402 β 0.968079563 Hartree
124 RY(2)C1 123 0.004192310 β 0.727325456 Hartree
125 RY(3)C1 124 0.003167512 β 0.548367008 Hartree
126 RY(4)C1 125 0.000735053 β 1.535660905 Hartree
127 RY(5)C1 126 0.000491520 β 1.276448837 Hartree
128 RY(6)C1 127 0.000197030 β 1.967431296 Hartree
129 RY(7)C1 128 0.000062362 β 3.068561926 Hartree
130 RY(8)C1 129 0.000036241 β 1.771452196 Hartree
131 RY(9)C1 130 0.000016793 β 2.834401607 Hartree
132 RY(10)C1 131 0.000013076 β 2.146450409 Hartree
133 RY(1)C2 132 0.005430904 β 0.690006374 Hartree
134 RY(2)C2 133 0.004847736 β 0.712301003 Hartree
135 RY(3)C2 134 0.001567539 β 0.909352781 Hartree
136 RY(4)C2 135 0.000724392 β 1.392567240 Hartree
137 RY(5)C2 136 0.000541151 β 1.640221867 Hartree
138 RY(6)C2 137 0.000352147 β 1.635770419 Hartree
139 RY(7)C2 138 0.000241506 β 2.095105716 Hartree
140 RY(8)C2 139 0.000104621 β 1.985165371 Hartree
141 RY(9)C2 140 0.000053684 β 1.917025855 Hartree
142 RY(10)C2 141 0.000013571 β 4.018030390 Hartree
143 RY(1)Br3 142 0.001400282 β 0.469310018 Hartree
144 RY(2)Br3 143 0.001212262 β 0.478890086 Hartree
145 RY(3)Br3 144 0.000544356 β 0.466933418 Hartree
146 RY(4)Br3 145 0.000211654 β 0.443430186 Hartree
147 RY(5)Br3 146 0.000136684 β 0.566797546 Hartree
148 RY(6)Br3 147 0.000073093 β 0.530345940 Hartree
149 RY(7)Br3 148 0.000055341 β 0.922841059 Hartree
150 RY(8)Br3 149 0.000042604 β 1.255738495 Hartree
151 RY(9)Br3 150 0.000028436 β 4.540178984 Hartree
152 RY(10)Br3 151 0.000014750 β 0.884528887 Hartree
153 RY(11)Br3 152 0.000001241 β 44.084519246 Hartree
154 RY(12)Br3 153 0.000000188 β 33.514814440 Hartree
155 RY(1)C4 154 0.017761229 β 0.698165878 Hartree
156 RY(2)C4 155 0.006377390 β 1.194497156 Hartree
157 RY(3)C4 156 0.002945869 β 1.332028130 Hartree
158 RY(4)C4 157 0.002152311 β 1.613560963 Hartree
159 RY(5)C4 158 0.001448538 β 1.608930863 Hartree
160 RY(6)C4 159 0.000858061 β 1.576238130 Hartree
161 RY(7)C4 160 0.000255345 β 2.856476632 Hartree
162 RY(8)C4 161 0.000161375 β 1.797843231 Hartree
163 RY(9)C4 162 0.000059367 β 2.822697104 Hartree
164 RY(10)C4 163 0.000013154 β 2.086266258 Hartree
165 RY(1)C5 164 0.005003141 β 1.143016738 Hartree
166 RY(2)C5 165 0.004756916 β 1.206855143 Hartree
167 RY(3)C5 166 0.000810426 β 1.164029471 Hartree
168 RY(4)C5 167 0.000760036 β 1.813831602 Hartree
169 RY(5)C5 168 0.000738598 β 0.637356945 Hartree
170 RY(6)C5 169 0.000215680 β 1.781873032 Hartree
171 RY(7)C5 170 0.000117556 β 2.167902743 Hartree
172 RY(8)C5 171 0.000077760 β 3.965219819 Hartree
173 RY(9)C5 172 0.000028047 β 2.320771114 Hartree
174 RY(10)C5 173 0.000002543 β 2.249073681 Hartree
175 RY(1)C6 174 0.005253682 β 1.136153807 Hartree
176 RY(2)C6 175 0.002898975 β 0.728075628 Hartree
177 RY(3)C6 176 0.000788137 β 1.310845022 Hartree
178 RY(4)C6 177 0.000310234 β 1.133914655 Hartree
179 RY(5)C6 178 0.000207524 β 1.024178947 Hartree
180 RY(6)C6 179 0.000099949 β 2.222606749 Hartree
181 RY(7)C6 180 0.000041836 β 3.375696555 Hartree
182 RY(8)C6 181 0.000027171 β 2.796168195 Hartree
183 RY(9)C6 182 0.000002762 β 1.750055832 Hartree
184 RY(10)C6 183 0.000001135 β 2.150449434 Hartree
185 RY(1)C7 184 0.004752165 β 1.175713724 Hartree
186 RY(2)C7 185 0.002364005 β 0.627857147 Hartree
187 RY(3)C7 186 0.000514435 β 1.847905763 Hartree
188 RY(4)C7 187 0.000318422 β 0.633162680 Hartree
189 RY(5)C7 188 0.000153753 β 1.079076081 Hartree
190 RY(6)C7 189 0.000120638 β 2.132737001 Hartree
191 RY(7)C7 190 0.000045622 β 4.094461129 Hartree
192 RY(8)C7 191 0.000003427 β 2.038560906 Hartree
193 RY(9)C7 192 0.000000766 β 1.844547183 Hartree
194 RY(10)C7 193 0.000000822 β 2.013635869 Hartree
195 RY(1)C8 194 0.004699491 β 1.177842648 Hartree
196 RY(2)C8 195 0.002170548 β 0.625430237 Hartree
197 RY(3)C8 196 0.000631234 β 1.825430481 Hartree
198 RY(4)C8 197 0.000308872 β 0.644659254 Hartree
199 RY(5)C8 198 0.000125718 β 2.081228984 Hartree
200 RY(6)C8 199 0.000108892 β 1.098132545 Hartree
201 RY(7)C8 200 0.000036770 β 4.076627551 Hartree
202 RY(8)C8 201 0.000003201 β 2.031352067 Hartree
203 RY(9)C8 202 0.000000499 β 2.251614117 Hartree
204 RY(10)C8 203 0.000000206 β 1.608911918 Hartree
205 RY(1)C9 204 0.004987605 β 1.159000829 Hartree
206 RY(2)C9 205 0.002485868 β 0.627542344 Hartree
207 RY(3)C9 206 0.000562164 β 1.540127235 Hartree
208 RY(4)C9 207 0.000393540 β 0.905035193 Hartree
209 RY(5)C9 208 0.000213505 β 1.119817809 Hartree
210 RY(6)C9 209 0.000104061 β 2.089680421 Hartree
211 RY(7)C9 210 0.000042638 β 4.061900747 Hartree
212 RY(8)C9 211 0.000002826 β 2.101877323 Hartree
213 RY(9)C9 212 0.000001514 β 1.860896369 Hartree
214 RY(10)C9 213 0.000001258 β 1.978905845 Hartree
215 RY(1)C10 214 0.004146320 β 1.168968533 Hartree
216 RY(2)C10 215 0.002174370 β 0.742174729 Hartree
217 RY(3)C10 216 0.000811733 β 1.433148044 Hartree
218 RY(4)C10 217 0.000527050 β 0.978525695 Hartree
219 RY(5)C10 218 0.000147873 β 0.926134091 Hartree
220 RY(6)C10 219 0.000104593 β 2.304053879 Hartree
221 RY(7)C10 220 0.000051200 β 2.983477367 Hartree
222 RY(8)C10 221 0.000024919 β 2.851057469 Hartree
223 RY(9)C10 222 0.000017298 β 1.998802986 Hartree
224 RY(10)C10 223 0.000002244 β 2.231966913 Hartree
225 RY(1)H11 224 0.001483639 β 0.549676706 Hartree
226 RY(1)H12 225 0.000713498 β 0.482801760 Hartree
227 RY(1)H13 226 0.000689399 β 0.486956882 Hartree
228 RY(1)H14 227 0.000696672 β 0.489030790 Hartree
229 RY(1)H15 228 0.001439138 β 0.510552372 Hartree
230 RY(1)O16 229 0.002324226 β 1.120511106 Hartree
231 RY(2)O16 230 0.000611094 β 0.937810397 Hartree
232 RY(3)O16 231 0.000200599 β 1.981012288 Hartree
233 RY(4)O16 232 0.000102662 β 0.978368439 Hartree
234 RY(5)O16 233 0.000054676 β 2.738642181 Hartree
235 RY(6)O16 234 0.000028044 β 2.383766892 Hartree
236 RY(7)O16 235 0.000010323 β 1.934813033 Hartree
237 RY(8)O16 236 0.000007372 β 1.729706079 Hartree
238 RY(9)O16 237 0.000002674 β 2.866767073 Hartree
239 RY(10)O16 238 0.000001469 β 1.919014731 Hartree
240 RY(1)H17 239 0.001494795 β 0.551885380 Hartree
241 RY(1)C18 240 0.005579107 β 1.096329272 Hartree
242 RY(2)C18 241 0.004515177 β 1.128496403 Hartree
243 RY(3)C18 242 0.000564296 β 1.060991955 Hartree
244 RY(4)C18 243 0.000537749 β 1.717002144 Hartree
245 RY(5)C18 244 0.000327527 β 1.342356390 Hartree
246 RY(6)C18 245 0.000212254 β 1.662020154 Hartree
247 RY(7)C18 246 0.000149064 β 1.864258734 Hartree
248 RY(8)C18 247 0.000081941 β 2.962269002 Hartree
249 RY(9)C18 248 0.000010880 β 2.740959781 Hartree
250 RY(10)C18 249 0.000003271 β 2.180793903 Hartree
251 RY(1)C19 250 0.004739588 β 1.123894416 Hartree
252 RY(2)C19 251 0.002349511 β 0.662330709 Hartree
253 RY(3)C19 252 0.000875581 β 1.361855696 Hartree
254 RY(4)C19 253 0.000197992 β 1.082717455 Hartree
255 RY(5)C19 254 0.000172691 β 0.977729915 Hartree
256 RY(6)C19 255 0.000082609 β 2.231158134 Hartree
257 RY(7)C19 256 0.000031009 β 3.516313328 Hartree
258 RY(8)C19 257 0.000008873 β 1.663011411 Hartree
259 RY(9)C19 258 0.000008104 β 2.248292532 Hartree
260 RY(10)C19 259 0.000004632 β 2.130953484 Hartree
261 RY(1)C20 260 0.004940108 β 1.028831034 Hartree
262 RY(2)C20 261 0.003174487 β 0.670395063 Hartree
263 RY(3)C20 262 0.000605242 β 0.653007403 Hartree
264 RY(4)C20 263 0.000359347 β 1.077071363 Hartree
265 RY(5)C20 264 0.000230853 β 1.599517657 Hartree
266 RY(6)C20 265 0.000087751 β 2.063366777 Hartree
267 RY(7)C20 266 0.000049579 β 3.969960318 Hartree
268 RY(8)C20 267 0.000025893 β 1.630474421 Hartree
269 RY(9)C20 268 0.000014330 β 2.071309011 Hartree
270 RY(10)C20 269 0.000001743 β 2.197108198 Hartree
271 RY(1)C21 270 0.006659334 β 0.821140023 Hartree
272 RY(2)C21 271 0.003595161 β 1.150489903 Hartree
273 RY(3)C21 272 0.002197720 β 1.817503101 Hartree
274 RY(4)C21 273 0.001809757 β 1.751691922 Hartree
275 RY(5)C21 274 0.000687440 β 1.721893572 Hartree
276 RY(6)C21 275 0.000312694 β 1.631148650 Hartree
277 RY(7)C21 276 0.000277912 β 0.514596200 Hartree
278 RY(8)C21 277 0.000136686 β 2.503063901 Hartree
279 RY(9)C21 278 0.000031786 β 3.097019068 Hartree
280 RY(10)C21 279 0.000003479 β 2.235993261 Hartree
281 RY(1)C22 280 0.003918679 β 1.103655463 Hartree
282 RY(2)C22 281 0.002387692 β 0.672677050 Hartree
283 RY(3)C22 282 0.000561715 β 0.484759766 Hartree
284 RY(4)C22 283 0.000331771 β 1.100647879 Hartree
285 RY(5)C22 284 0.000288666 β 1.757646372 Hartree
286 RY(6)C22 285 0.000064891 β 2.887912101 Hartree
287 RY(7)C22 286 0.000046586 β 2.568522743 Hartree
288 RY(8)C22 287 0.000022301 β 2.234602894 Hartree
289 RY(9)C22 288 0.000022552 β 1.991458622 Hartree
290 RY(10)C22 289 0.000000788 β 2.175731005 Hartree
291 RY(1)C23 290 0.004478695 β 1.116969288 Hartree
292 RY(2)C23 291 0.002474916 β 0.668212131 Hartree
293 RY(3)C23 292 0.000776560 β 1.421713543 Hartree
294 RY(4)C23 293 0.000293068 β 0.931359675 Hartree
295 RY(5)C23 294 0.000279481 β 0.974189646 Hartree
296 RY(6)C23 295 0.000072285 β 2.396267467 Hartree
297 RY(7)C23 296 0.000037462 β 2.935634387 Hartree
298 RY(8)C23 297 0.000017069 β 1.592569281 Hartree
299 RY(9)C23 298 0.000015705 β 2.779727685 Hartree
300 RY(10)C23 299 0.000003179 β 2.165429499 Hartree
301 RY(1)H24 300 0.000890543 β 0.483651473 Hartree
302 RY(1)H25 301 0.000688089 β 0.486737159 Hartree
303 RY(1)O26 302 0.003152895 β 0.996181353 Hartree
304 RY(2)O26 303 0.001982099 β 0.893565723 Hartree
305 RY(3)O26 304 0.000725001 β 1.776331309 Hartree
306 RY(4)O26 305 0.000208814 β 1.790630139 Hartree
307 RY(5)O26 306 0.000183164 β 1.957164827 Hartree
308 RY(6)O26 307 0.000077530 β 2.277371750 Hartree
309 RY(7)O26 308 0.000020900 β 3.259485624 Hartree
310 RY(8)O26 309 0.000013270 β 2.225384116 Hartree
311 RY(9)O26 310 0.000011812 β 1.705335063 Hartree
312 RY(10)O26 311 0.000006475 β 1.906447863 Hartree
313 RY(1)C27 312 0.001910576 β 0.961280733 Hartree
314 RY(2)C27 313 0.001424081 β 0.564913949 Hartree
315 RY(3)C27 314 0.000976963 β 1.682391221 Hartree
316 RY(4)C27 315 0.000281398 β 1.658016426 Hartree
317 RY(5)C27 316 0.000171456 β 0.628100910 Hartree
318 RY(6)C27 317 0.000019161 β 1.987378729 Hartree
319 RY(7)C27 318 0.000003867 β 3.116506248 Hartree
320 RY(8)C27 319 0.000001665 β 1.161722874 Hartree
321 RY(9)C27 320 0.000000105 β 2.458902144 Hartree
322 RY(10)C27 321 0.000000833 β 1.779664607 Hartree
323 RY(1)H28 322 0.000979058 β 0.516330307 Hartree
324 RY(1)H29 323 0.000263334 β 0.476926674 Hartree
325 RY(1)H30 324 0.000976904 β 0.516565985 Hartree
326 RY(1)H31 325 0.000914432 β 0.445833272 Hartree
327 RY(1)H32 326 0.000776621 β 0.447066275 Hartree
328 RY(1)H33 327 0.002737686 β 0.507864215 Hartree

Quote

SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG