WebMO Job Summary

556669: C9H9O2(+1) C3-protonated atropic acid B3LYP/6-311+G(2d,p), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C9H9O2(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -498.778906181 Hartree
Dipole Moment 3.4906 Debye
Server batch (569732)
CPU time 5760.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.1884657 0.07299935811
b 0.7623330 0.02542869174
c 0.6265271 0.02089869452

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.21991 Ha
2 - 2 - -19.16995 Ha
3 - 2 - -10.36291 Ha
4 - 2 - -10.30859 Ha
5 - 2 - -10.25262 Ha
6 - 2 - -10.24461 Ha
7 - 2 - -10.24353 Ha
8 - 2 - -10.24212 Ha
9 - 2 - -10.2217 Ha
10 - 2 - -10.22161 Ha
11 - 2 - -10.21781 Ha
12 - 2 - -1.16491 Ha
13 - 2 - -1.07972 Ha
14 - 2 - -0.92999 Ha
15 - 2 - -0.87409 Ha
16 - 2 - -0.80975 Ha
17 - 2 - -0.79374 Ha
18 - 2 - -0.73249 Ha
19 - 2 - -0.68886 Ha
20 - 2 - -0.65815 Ha
21 - 2 - -0.62048 Ha
22 - 2 - -0.58501 Ha
23 - 2 - -0.54504 Ha
24 - 2 - -0.53748 Ha
25 - 2 - -0.52426 Ha
26 - 2 - -0.50284 Ha
27 - 2 - -0.48907 Ha
28 - 2 - -0.48289 Ha
29 - 2 - -0.47133 Ha
30 - 2 - -0.46405 Ha
31 - 2 - -0.44877 Ha
32 - 2 - -0.43037 Ha
33 - 2 - -0.42614 Ha
34 - 2 - -0.41061 Ha
35 - 2 - -0.39418 Ha
36 - 2 - -0.3759 Ha
37 - 2 - -0.34596 Ha
38 - 2 - -0.32631 Ha
39 - 2 - -0.31214 Ha
40 - 0 - -0.1754 Ha
41 - 0 - -0.05779 Ha
42 - 0 - -0.05003 Ha
43 - 0 - -0.0351 Ha
44 - 0 - -0.0083 Ha
45 - 0 - 0.00583 Ha
46 - 0 - 0.01531 Ha
47 - 0 - 0.03043 Ha
48 - 0 - 0.03607 Ha
49 - 0 - 0.0365 Ha
50 - 0 - 0.03907 Ha
51 - 0 - 0.05501 Ha
52 - 0 - 0.06157 Ha
53 - 0 - 0.06725 Ha
54 - 0 - 0.06769 Ha
55 - 0 - 0.07061 Ha
56 - 0 - 0.08464 Ha
57 - 0 - 0.08486 Ha
58 - 0 - 0.09687 Ha
59 - 0 - 0.10215 Ha
60 - 0 - 0.10822 Ha
61 - 0 - 0.11164 Ha
62 - 0 - 0.12263 Ha
63 - 0 - 0.12919 Ha
64 - 0 - 0.1342 Ha
65 - 0 - 0.13873 Ha
66 - 0 - 0.14108 Ha
67 - 0 - 0.14464 Ha
68 - 0 - 0.1515 Ha
69 - 0 - 0.15434 Ha
70 - 0 - 0.15917 Ha
71 - 0 - 0.16259 Ha
72 - 0 - 0.17027 Ha
73 - 0 - 0.1723 Ha
74 - 0 - 0.17825 Ha
75 - 0 - 0.18984 Ha
76 - 0 - 0.19175 Ha
77 - 0 - 0.19484 Ha
78 - 0 - 0.19566 Ha
79 - 0 - 0.20794 Ha
80 - 0 - 0.2098 Ha
81 - 0 - 0.22115 Ha
82 - 0 - 0.22857 Ha
83 - 0 - 0.23284 Ha
84 - 0 - 0.23709 Ha
85 - 0 - 0.24465 Ha
86 - 0 - 0.24956 Ha
87 - 0 - 0.25087 Ha
88 - 0 - 0.26064 Ha
89 - 0 - 0.26503 Ha
90 - 0 - 0.27074 Ha
91 - 0 - 0.27646 Ha
92 - 0 - 0.2837 Ha
93 - 0 - 0.28796 Ha
94 - 0 - 0.29297 Ha
95 - 0 - 0.29805 Ha
96 - 0 - 0.30559 Ha
97 - 0 - 0.30686 Ha
98 - 0 - 0.31442 Ha
99 - 0 - 0.3344 Ha
100 - 0 - 0.35116 Ha
101 - 0 - 0.35686 Ha
102 - 0 - 0.36785 Ha
103 - 0 - 0.37459 Ha
104 - 0 - 0.40158 Ha
105 - 0 - 0.40996 Ha
106 - 0 - 0.43086 Ha
107 - 0 - 0.43433 Ha
108 - 0 - 0.44133 Ha
109 - 0 - 0.45633 Ha
110 - 0 - 0.46626 Ha
111 - 0 - 0.4716 Ha
112 - 0 - 0.48692 Ha
113 - 0 - 0.49692 Ha
114 - 0 - 0.49803 Ha
115 - 0 - 0.50438 Ha
116 - 0 - 0.50899 Ha
117 - 0 - 0.51175 Ha
118 - 0 - 0.52641 Ha
119 - 0 - 0.53009 Ha
120 - 0 - 0.54425 Ha
121 - 0 - 0.55028 Ha
122 - 0 - 0.55767 Ha
123 - 0 - 0.56181 Ha
124 - 0 - 0.57393 Ha
125 - 0 - 0.57472 Ha
126 - 0 - 0.5908 Ha
127 - 0 - 0.59737 Ha
128 - 0 - 0.60334 Ha
129 - 0 - 0.60925 Ha
130 - 0 - 0.62201 Ha
131 - 0 - 0.62479 Ha
132 - 0 - 0.64251 Ha
133 - 0 - 0.64878 Ha
134 - 0 - 0.65806 Ha
135 - 0 - 0.67841 Ha
136 - 0 - 0.68476 Ha
137 - 0 - 0.6879 Ha
138 - 0 - 0.69049 Ha
139 - 0 - 0.70481 Ha
140 - 0 - 0.72162 Ha
141 - 0 - 0.73224 Ha
142 - 0 - 0.73923 Ha
143 - 0 - 0.74394 Ha
144 - 0 - 0.76414 Ha
145 - 0 - 0.7707 Ha
146 - 0 - 0.7873 Ha
147 - 0 - 0.7909 Ha
148 - 0 - 0.8013 Ha
149 - 0 - 0.80634 Ha
150 - 0 - 0.81107 Ha
151 - 0 - 0.83039 Ha
152 - 0 - 0.84085 Ha
153 - 0 - 0.85159 Ha
154 - 0 - 0.86642 Ha
155 - 0 - 0.88042 Ha
156 - 0 - 0.89557 Ha
157 - 0 - 0.90228 Ha
158 - 0 - 0.96028 Ha
159 - 0 - 0.96664 Ha
160 - 0 - 0.99232 Ha
161 - 0 - 1.00296 Ha
162 - 0 - 1.01196 Ha
163 - 0 - 1.02899 Ha
164 - 0 - 1.03483 Ha
165 - 0 - 1.05077 Ha
166 - 0 - 1.06956 Ha
167 - 0 - 1.08788 Ha
168 - 0 - 1.10536 Ha
169 - 0 - 1.10815 Ha
170 - 0 - 1.12728 Ha
171 - 0 - 1.13547 Ha
172 - 0 - 1.1581 Ha
173 - 0 - 1.17142 Ha
174 - 0 - 1.18197 Ha
175 - 0 - 1.19728 Ha
176 - 0 - 1.2057 Ha
177 - 0 - 1.20823 Ha
178 - 0 - 1.23098 Ha
179 - 0 - 1.24446 Ha
180 - 0 - 1.26368 Ha
181 - 0 - 1.27723 Ha
182 - 0 - 1.28812 Ha
183 - 0 - 1.29453 Ha
184 - 0 - 1.30907 Ha
185 - 0 - 1.31987 Ha
186 - 0 - 1.33277 Ha
187 - 0 - 1.34126 Ha
188 - 0 - 1.34866 Ha
189 - 0 - 1.36207 Ha
190 - 0 - 1.41506 Ha
191 - 0 - 1.42354 Ha
192 - 0 - 1.43908 Ha
193 - 0 - 1.45686 Ha
194 - 0 - 1.46275 Ha
195 - 0 - 1.47674 Ha
196 - 0 - 1.49344 Ha
197 - 0 - 1.51154 Ha
198 - 0 - 1.52772 Ha
199 - 0 - 1.56662 Ha
200 - 0 - 1.58301 Ha
201 - 0 - 1.59697 Ha
202 - 0 - 1.59882 Ha
203 - 0 - 1.63675 Ha
204 - 0 - 1.64682 Ha
205 - 0 - 1.66233 Ha
206 - 0 - 1.70007 Ha
207 - 0 - 1.71251 Ha
208 - 0 - 1.73974 Ha
209 - 0 - 1.75132 Ha
210 - 0 - 1.75993 Ha
211 - 0 - 1.79242 Ha
212 - 0 - 1.8732 Ha
213 - 0 - 1.88223 Ha
214 - 0 - 1.90595 Ha
215 - 0 - 1.92227 Ha
216 - 0 - 1.95977 Ha
217 - 0 - 1.96278 Ha
218 - 0 - 1.98392 Ha
219 - 0 - 2.02323 Ha
220 - 0 - 2.03179 Ha
221 - 0 - 2.11061 Ha
222 - 0 - 2.1171 Ha
223 - 0 - 2.15622 Ha
224 - 0 - 2.19669 Ha
225 - 0 - 2.21101 Ha
226 - 0 - 2.21577 Ha
227 - 0 - 2.27083 Ha
228 - 0 - 2.29366 Ha
229 - 0 - 2.31176 Ha
230 - 0 - 2.31574 Ha
231 - 0 - 2.31699 Ha
232 - 0 - 2.35303 Ha
233 - 0 - 2.39368 Ha
234 - 0 - 2.47464 Ha
235 - 0 - 2.54039 Ha
236 - 0 - 2.57405 Ha
237 - 0 - 2.59028 Ha
238 - 0 - 2.60603 Ha
239 - 0 - 2.6202 Ha
240 - 0 - 2.64319 Ha
241 - 0 - 2.64813 Ha
242 - 0 - 2.66569 Ha
243 - 0 - 2.67113 Ha
244 - 0 - 2.72475 Ha
245 - 0 - 2.72912 Ha
246 - 0 - 2.74792 Ha
247 - 0 - 2.75222 Ha
248 - 0 - 2.78004 Ha
249 - 0 - 2.78373 Ha
250 - 0 - 2.80266 Ha
251 - 0 - 2.8182 Ha
252 - 0 - 2.84572 Ha
253 - 0 - 2.84731 Ha
254 - 0 - 2.90318 Ha
255 - 0 - 2.92057 Ha
256 - 0 - 2.94497 Ha
257 - 0 - 2.97636 Ha
258 - 0 - 3.0065 Ha
259 - 0 - 3.0507 Ha
260 - 0 - 3.05105 Ha
261 - 0 - 3.06513 Ha
262 - 0 - 3.08634 Ha
263 - 0 - 3.11358 Ha
264 - 0 - 3.11883 Ha
265 - 0 - 3.13668 Ha
266 - 0 - 3.15239 Ha
267 - 0 - 3.21806 Ha
268 - 0 - 3.23237 Ha
269 - 0 - 3.23583 Ha
270 - 0 - 3.2407 Ha
271 - 0 - 3.26445 Ha
272 - 0 - 3.27536 Ha
273 - 0 - 3.29272 Ha
274 - 0 - 3.29796 Ha
275 - 0 - 3.33489 Ha
276 - 0 - 3.34234 Ha
277 - 0 - 3.35619 Ha
278 - 0 - 3.3875 Ha
279 - 0 - 3.39835 Ha
280 - 0 - 3.42172 Ha
281 - 0 - 3.43629 Ha
282 - 0 - 3.44918 Ha
283 - 0 - 3.47376 Ha
284 - 0 - 3.4792 Ha
285 - 0 - 3.48204 Ha
286 - 0 - 3.49559 Ha
287 - 0 - 3.51431 Ha
288 - 0 - 3.5294 Ha
289 - 0 - 3.55181 Ha
290 - 0 - 3.56335 Ha
291 - 0 - 3.59587 Ha
292 - 0 - 3.61846 Ha
293 - 0 - 3.62141 Ha
294 - 0 - 3.63243 Ha
295 - 0 - 3.63962 Ha
296 - 0 - 3.67198 Ha
297 - 0 - 3.68589 Ha
298 - 0 - 3.69916 Ha
299 - 0 - 3.71111 Ha
300 - 0 - 3.72715 Ha
301 - 0 - 3.74481 Ha
302 - 0 - 3.77611 Ha
303 - 0 - 3.7966 Ha
304 - 0 - 3.83085 Ha
305 - 0 - 3.84159 Ha
306 - 0 - 3.88203 Ha
307 - 0 - 3.88821 Ha
308 - 0 - 3.89368 Ha
309 - 0 - 3.93101 Ha
310 - 0 - 3.95844 Ha
311 - 0 - 4.03334 Ha
312 - 0 - 4.12671 Ha
313 - 0 - 4.13036 Ha
314 - 0 - 4.16938 Ha
315 - 0 - 4.2225 Ha
316 - 0 - 4.34109 Ha
317 - 0 - 4.45265 Ha
318 - 0 - 4.51179 Ha
319 - 0 - 4.5545 Ha
320 - 0 - 4.69115 Ha
321 - 0 - 4.73892 Ha
322 - 0 - 4.95516 Ha
323 - 0 - 4.9955 Ha
324 - 0 - 5.07412 Ha
325 - 0 - 5.17707 Ha
326 - 0 - 5.22349 Ha
327 - 0 - 5.44987 Ha
328 - 0 - 5.77316 Ha
329 - 0 - 6.08856 Ha
330 - 0 - 6.70041 Ha
331 - 0 - 6.81599 Ha
332 - 0 - 6.84128 Ha
333 - 0 - 6.94578 Ha
334 - 0 - 6.95478 Ha
335 - 0 - 7.04812 Ha
336 - 0 - 7.10844 Ha
337 - 0 - 7.17802 Ha
338 - 0 - 7.2558 Ha
339 - 0 - 7.32379 Ha
340 - 0 - 23.61481 Ha
341 - 0 - 23.88367 Ha
342 - 0 - 23.90481 Ha
343 - 0 - 23.95692 Ha
344 - 0 - 23.98213 Ha
345 - 0 - 24.00197 Ha
346 - 0 - 24.0569 Ha
347 - 0 - 24.16999 Ha
348 - 0 - 24.22393 Ha
349 - 0 - 49.91879 Ha
350 - 0 - 49.96782 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.64850  
2 C 0.27122  
3 C -0.16579  
4 C -0.04030  
5 C -0.21318  
6 C -0.02433  
7 C -0.21044  
8 C -0.05132  
9 H 0.23561  
10 H 0.24323  
11 H 0.23641  
12 H 0.24233  
13 H 0.23452  
14 C 0.78655  
15 O -0.56385  
16 O -0.66187  
17 H 0.52728  
18 H 0.28024  
19 H 0.24230  
20 H 0.27989  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999984377 - -10.217674291 Hartree
2 C1 Val(2s) 1.100819580 - -0.225330784 Hartree
3 C1 Ryd(3s) 0.000903874 - 1.158151940 Hartree
4 C1 Ryd(4s) 0.000033497 - 2.950806253 Hartree
5 C1 Ryd(5s) 0.000002999 - 22.258211250 Hartree
6 C1 Val(2p) 1.223694418 - -0.149812522 Hartree
7 C1 Ryd(3p) 0.003387212 - 0.602107739 Hartree
8 C1 Ryd(4p) 0.000105704 - 1.179070679 Hartree
9 C1 Ryd(5p) 0.000011559 - 2.466712755 Hartree
10 C1 Val(2p) 1.090699668 - -0.130856724 Hartree
11 C1 Ryd(3p) 0.001818590 - 0.608137876 Hartree
12 C1 Ryd(4p) 0.000276850 - 1.227052711 Hartree
13 C1 Ryd(5p) 0.000028756 - 2.451674997 Hartree
14 C1 Val(2p) 1.219680765 - -0.156789273 Hartree
15 C1 Ryd(3p) 0.000573371 - 0.509107326 Hartree
16 C1 Ryd(4p) 0.000114207 - 1.045869257 Hartree
17 C1 Ryd(5p) 0.000003083 - 2.363500796 Hartree
18 C1 Ryd(3d) 0.001276353 - 1.714539271 Hartree
19 C1 Ryd(4d) 0.000128175 - 3.563793580 Hartree
20 C1 Ryd(3d) 0.001856834 - 1.562794522 Hartree
21 C1 Ryd(4d) 0.000010537 - 3.411519531 Hartree
22 C1 Ryd(3d) 0.000407206 - 1.305201386 Hartree
23 C1 Ryd(4d) 0.000092264 - 3.049133800 Hartree
24 C1 Ryd(3d) 0.000958418 - 1.571013375 Hartree
25 C1 Ryd(4d) 0.000139517 - 3.343194632 Hartree
26 C1 Ryd(3d) 0.001469368 - 1.580187803 Hartree
27 C1 Ryd(4d) 0.000026626 - 3.370950521 Hartree
28 C2 Cor(1s) 1.999986048 - -10.308488624 Hartree
29 C2 Val(2s) 0.954612694 - -0.197616743 Hartree
30 C2 Ryd(3s) 0.000846866 - 1.468010311 Hartree
31 C2 Ryd(5s) 0.000220216 - 9.609434690 Hartree
32 C2 Ryd(4s) 0.000005049 - 7.309129633 Hartree
33 C2 Val(2p) 1.047337734 - -0.091792771 Hartree
34 C2 Ryd(3p) 0.001814102 - 0.686759747 Hartree
35 C2 Ryd(4p) 0.000236494 - 2.790201333 Hartree
36 C2 Ryd(5p) 0.000111153 - 3.922148308 Hartree
37 C2 Val(2p) 1.051030710 - -0.114011039 Hartree
38 C2 Ryd(3p) 0.005874397 - 1.004803999 Hartree
39 C2 Ryd(4p) 0.000185588 - 1.602235779 Hartree
40 C2 Ryd(5p) 0.000056020 - 3.584266093 Hartree
41 C2 Val(2p) 0.655414834 - -0.177709696 Hartree
42 C2 Ryd(3p) 0.005038574 - 0.487308256 Hartree
43 C2 Ryd(4p) 0.000174417 - 0.605134430 Hartree
44 C2 Ryd(5p) 0.000009044 - 2.816478447 Hartree
45 C2 Ryd(3d) 0.000957818 - 2.472903464 Hartree
46 C2 Ryd(4d) 0.000506966 - 3.858697693 Hartree
47 C2 Ryd(3d) 0.000919578 - 1.416351390 Hartree
48 C2 Ryd(4d) 0.000128926 - 3.175688699 Hartree
49 C2 Ryd(3d) 0.000461319 - 1.423049282 Hartree
50 C2 Ryd(4d) 0.000198015 - 3.147009325 Hartree
51 C2 Ryd(3d) 0.000591782 - 1.919159350 Hartree
52 C2 Ryd(4d) 0.000353551 - 3.734104999 Hartree
53 C2 Ryd(3d) 0.001546094 - 1.944230649 Hartree
54 C2 Ryd(4d) 0.000159332 - 3.330926041 Hartree
55 C3 Cor(1s) 1.999985567 - -10.252499952 Hartree
56 C3 Val(2s) 0.892352722 - -0.116940479 Hartree
57 C3 Ryd(3s) 0.000886834 - 1.434102183 Hartree
58 C3 Ryd(5s) 0.000154975 - 11.329469906 Hartree
59 C3 Ryd(4s) 0.000009554 - 7.962653243 Hartree
60 C3 Val(2p) 1.102819505 - -0.104927072 Hartree
61 C3 Ryd(3p) 0.005912067 - 1.051614797 Hartree
62 C3 Ryd(4p) 0.000375582 - 2.440771039 Hartree
63 C3 Ryd(5p) 0.000036321 - 3.576773508 Hartree
64 C3 Val(2p) 1.110955442 - -0.103550829 Hartree
65 C3 Ryd(3p) 0.005986079 - 1.131936641 Hartree
66 C3 Ryd(4p) 0.000427612 - 1.865945565 Hartree
67 C3 Ryd(5p) 0.000056022 - 3.295723323 Hartree
68 C3 Val(2p) 1.040175589 - -0.170992761 Hartree
69 C3 Ryd(3p) 0.000471708 - 0.488917529 Hartree
70 C3 Ryd(4p) 0.000114775 - 0.942550634 Hartree
71 C3 Ryd(5p) 0.000010136 - 2.158141387 Hartree
72 C3 Ryd(3d) 0.000465625 - 2.481263636 Hartree
73 C3 Ryd(4d) 0.000719477 - 3.839508168 Hartree
74 C3 Ryd(3d) 0.000642223 - 1.439791827 Hartree
75 C3 Ryd(4d) 0.000063937 - 3.136600727 Hartree
76 C3 Ryd(3d) 0.000459445 - 1.432311078 Hartree
77 C3 Ryd(4d) 0.000052637 - 3.129225759 Hartree
78 C3 Ryd(3d) 0.000698457 - 2.493082528 Hartree
79 C3 Ryd(4d) 0.000683525 - 3.787929022 Hartree
80 C3 Ryd(3d) 0.001195010 - 2.141108081 Hartree
81 C3 Ryd(4d) 0.000078845 - 3.500026865 Hartree
82 C4 Cor(1s) 1.999985049 - -10.242011706 Hartree
83 C4 Val(2s) 0.953726648 - -0.156016856 Hartree
84 C4 Ryd(3s) 0.000346272 - 1.591668755 Hartree
85 C4 Ryd(4s) 0.000003027 - 19.808814905 Hartree
86 C4 Val(2p) 1.053652887 - -0.060681606 Hartree
87 C4 Ryd(4p) 0.003323415 - 1.006123991 Hartree
88 C4 Ryd(3p) 0.000131000 - 1.439127193 Hartree
89 C4 Ryd(5p) 0.000143869 - 3.291606890 Hartree
90 C4 Val(2p) 1.165520678 - -0.089551238 Hartree
91 C4 Ryd(4p) 0.005826372 - 1.102460767 Hartree
92 C4 Ryd(3p) 0.000149099 - 0.643667286 Hartree
93 C4 Ryd(5p) 0.000050774 - 3.427414072 Hartree
94 C4 Val(2p) 0.851141002 - -0.157062386 Hartree
95 C4 Ryd(4p) 0.000620279 - 0.499908943 Hartree
96 C4 Ryd(3p) 0.000285493 - 0.410298204 Hartree
97 C4 Ryd(5p) 0.000002700 - 2.660666404 Hartree
98 C4 Ryd(3d) 0.000994520 - 2.242226896 Hartree
99 C4 Ryd(4d) 0.000321622 - 3.732845049 Hartree
100 C4 Ryd(3d) 0.000458568 - 1.356741024 Hartree
101 C4 Ryd(4d) 0.000053335 - 3.065504997 Hartree
102 C4 Ryd(3d) 0.000443281 - 1.324301136 Hartree
103 C4 Ryd(4d) 0.000031343 - 3.017069522 Hartree
104 C4 Ryd(3d) 0.000668394 - 2.360156659 Hartree
105 C4 Ryd(4d) 0.000418954 - 3.776889740 Hartree
106 C4 Ryd(3d) 0.001881176 - 1.805156871 Hartree
107 C4 Ryd(4d) 0.000117000 - 3.329344486 Hartree
108 C5 Cor(1s) 1.999985794 - -10.221512398 Hartree
109 C5 Val(2s) 0.970751570 - -0.141344271 Hartree
110 C5 Ryd(3s) 0.001592914 - 1.364674387 Hartree
111 C5 Ryd(4s) 0.000029337 - 2.965640130 Hartree
112 C5 Ryd(5s) 0.000003691 - 18.832908120 Hartree
113 C5 Val(2p) 1.135466863 - -0.078493120 Hartree
114 C5 Ryd(4p) 0.005210674 - 1.048899638 Hartree
115 C5 Ryd(3p) 0.000287922 - 0.674868508 Hartree
116 C5 Ryd(5p) 0.000092100 - 3.399767542 Hartree
117 C5 Val(2p) 1.119723109 - -0.076166321 Hartree
118 C5 Ryd(4p) 0.005309812 - 1.058774320 Hartree
119 C5 Ryd(3p) 0.000150078 - 0.635155666 Hartree
120 C5 Ryd(5p) 0.000086655 - 3.390997926 Hartree
121 C5 Val(2p) 0.969006128 - -0.150860404 Hartree
122 C5 Ryd(4p) 0.000657193 - 0.522082200 Hartree
123 C5 Ryd(3p) 0.000251005 - 0.331447556 Hartree
124 C5 Ryd(5p) 0.000004049 - 2.668634848 Hartree
125 C5 Ryd(3d) 0.000590163 - 2.444125775 Hartree
126 C5 Ryd(4d) 0.000490216 - 3.648944692 Hartree
127 C5 Ryd(3d) 0.000455530 - 1.494725167 Hartree
128 C5 Ryd(4d) 0.000045447 - 2.874945956 Hartree
129 C5 Ryd(3d) 0.000392954 - 1.494805487 Hartree
130 C5 Ryd(4d) 0.000023285 - 2.875724324 Hartree
131 C5 Ryd(3d) 0.000992749 - 2.350131401 Hartree
132 C5 Ryd(4d) 0.000222716 - 3.626678756 Hartree
133 C5 Ryd(3d) 0.001280310 - 1.974839436 Hartree
134 C5 Ryd(4d) 0.000075270 - 3.270263186 Hartree
135 C6 Cor(1s) 1.999986510 - -10.244508102 Hartree
136 C6 Val(2s) 0.986209679 - -0.161109322 Hartree
137 C6 Ryd(3s) 0.000814719 - 1.391751244 Hartree
138 C6 Ryd(4s) 0.000035494 - 2.432267594 Hartree
139 C6 Ryd(5s) 0.000003448 - 20.652093191 Hartree
140 C6 Val(2p) 1.170802639 - -0.088580932 Hartree
141 C6 Ryd(4p) 0.006292010 - 1.163787199 Hartree
142 C6 Ryd(3p) 0.000158394 - 0.366248952 Hartree
143 C6 Ryd(5p) 0.000033892 - 3.514817744 Hartree
144 C6 Val(2p) 1.053197722 - -0.056689002 Hartree
145 C6 Ryd(4p) 0.003348605 - 0.888975249 Hartree
146 C6 Ryd(3p) 0.000242632 - 0.562446177 Hartree
147 C6 Ryd(5p) 0.000104751 - 3.220531049 Hartree
148 C6 Val(2p) 0.797873573 - -0.153697772 Hartree
149 C6 Ryd(4p) 0.000266333 - 0.525416063 Hartree
150 C6 Ryd(3p) 0.000141687 - 0.315174657 Hartree
151 C6 Ryd(5p) 0.000007676 - 2.591422474 Hartree
152 C6 Ryd(3d) 0.000995927 - 2.348303023 Hartree
153 C6 Ryd(4d) 0.000261764 - 3.591558203 Hartree
154 C6 Ryd(3d) 0.000617822 - 1.484790817 Hartree
155 C6 Ryd(4d) 0.000034727 - 2.802824948 Hartree
156 C6 Ryd(3d) 0.000385788 - 1.529955588 Hartree
157 C6 Ryd(4d) 0.000037264 - 2.879539107 Hartree
158 C6 Ryd(3d) 0.000831701 - 2.443961723 Hartree
159 C6 Ryd(4d) 0.000394187 - 3.611373883 Hartree
160 C6 Ryd(3d) 0.001171933 - 1.968822616 Hartree
161 C6 Ryd(4d) 0.000079428 - 3.215821899 Hartree
162 C7 Cor(1s) 1.999985656 - -10.221595853 Hartree
163 C7 Val(2s) 0.968787737 - -0.139614006 Hartree
164 C7 Ryd(3s) 0.001291165 - 1.373868467 Hartree
165 C7 Ryd(4s) 0.000024686 - 3.335555709 Hartree
166 C7 Ryd(5s) 0.000004954 - 19.743978641 Hartree
167 C7 Val(2p) 1.064849248 - -0.060144791 Hartree
168 C7 Ryd(4p) 0.003872956 - 0.894886552 Hartree
169 C7 Ryd(3p) 0.000266895 - 1.138073695 Hartree
170 C7 Ryd(5p) 0.000128913 - 3.221881173 Hartree
171 C7 Val(2p) 1.189004780 - -0.092283538 Hartree
172 C7 Ryd(4p) 0.006695553 - 1.245789014 Hartree
173 C7 Ryd(3p) 0.000152098 - 0.440665499 Hartree
174 C7 Ryd(5p) 0.000048892 - 3.572299512 Hartree
175 C7 Val(2p) 0.969796699 - -0.151241885 Hartree
176 C7 Ryd(4p) 0.000617728 - 0.532242062 Hartree
177 C7 Ryd(3p) 0.000272737 - 0.341957709 Hartree
178 C7 Ryd(5p) 0.000005487 - 2.671841488 Hartree
179 C7 Ryd(3d) 0.000938485 - 2.350197639 Hartree
180 C7 Ryd(4d) 0.000268249 - 3.613649525 Hartree
181 C7 Ryd(3d) 0.000217589 - 1.516976347 Hartree
182 C7 Ryd(4d) 0.000051937 - 2.913789689 Hartree
183 C7 Ryd(3d) 0.000651104 - 1.464970763 Hartree
184 C7 Ryd(4d) 0.000023617 - 2.850647234 Hartree
185 C7 Ryd(3d) 0.000741397 - 2.441713944 Hartree
186 C7 Ryd(4d) 0.000445991 - 3.664683667 Hartree
187 C7 Ryd(3d) 0.001230770 - 1.987718140 Hartree
188 C7 Ryd(4d) 0.000063487 - 3.275888239 Hartree
189 C8 Cor(1s) 1.999985164 - -10.243417718 Hartree
190 C8 Val(2s) 0.963773255 - -0.149461001 Hartree
191 C8 Ryd(3s) 0.001148721 - 1.390700490 Hartree
192 C8 Ryd(5s) 0.000097134 - 11.928872651 Hartree
193 C8 Ryd(4s) 0.000007154 - 7.039024993 Hartree
194 C8 Val(2p) 1.135464512 - -0.083196153 Hartree
195 C8 Ryd(4p) 0.003735325 - 1.251596327 Hartree
196 C8 Ryd(3p) 0.000095804 - 0.958331151 Hartree
197 C8 Ryd(5p) 0.000108893 - 3.553023487 Hartree
198 C8 Val(2p) 1.082814928 - -0.070334107 Hartree
199 C8 Ryd(4p) 0.004074994 - 0.990555182 Hartree
200 C8 Ryd(3p) 0.000247436 - 1.058558280 Hartree
201 C8 Ryd(5p) 0.000090103 - 3.434671093 Hartree
202 C8 Val(2p) 0.853641531 - -0.158810743 Hartree
203 C8 Ryd(4p) 0.000957609 - 0.507062480 Hartree
204 C8 Ryd(3p) 0.000270819 - 0.338314116 Hartree
205 C8 Ryd(5p) 0.000004533 - 2.763725644 Hartree
206 C8 Ryd(3d) 0.000644169 - 2.455353308 Hartree
207 C8 Ryd(4d) 0.000496076 - 3.746520841 Hartree
208 C8 Ryd(3d) 0.000637276 - 1.426821467 Hartree
209 C8 Ryd(4d) 0.000058179 - 2.958468445 Hartree
210 C8 Ryd(3d) 0.000345021 - 1.457816986 Hartree
211 C8 Ryd(4d) 0.000050155 - 2.966815727 Hartree
212 C8 Ryd(3d) 0.001041557 - 2.372164285 Hartree
213 C8 Ryd(4d) 0.000216307 - 3.690026553 Hartree
214 C8 Ryd(3d) 0.001242976 - 1.977215056 Hartree
215 C8 Ryd(4d) 0.000074292 - 3.348448659 Hartree
216 H9 Val(1s) 0.762661955 - 0.034024687 Hartree
217 H9 Ryd(2s) 0.000598670 - 0.820071573 Hartree
218 H9 Ryd(3s) 0.000186541 - 2.294870774 Hartree
219 H9 Ryd(2p) 0.000329333 - 2.395875192 Hartree
220 H9 Ryd(2p) 0.000497269 - 2.402128412 Hartree
221 H9 Ryd(2p) 0.000119660 - 1.778690336 Hartree
222 H10 Val(1s) 0.754932753 - 0.048039134 Hartree
223 H10 Ryd(2s) 0.000883122 - 0.700217915 Hartree
224 H10 Ryd(3s) 0.000138446 - 2.312830691 Hartree
225 H10 Ryd(2p) 0.000079890 - 2.209085071 Hartree
226 H10 Ryd(2p) 0.000638410 - 2.574781741 Hartree
227 H10 Ryd(2p) 0.000099203 - 1.785853753 Hartree
228 H11 Val(1s) 0.762244455 - 0.042712254 Hartree
229 H11 Ryd(2s) 0.000461425 - 1.022470473 Hartree
230 H11 Ryd(3s) 0.000094728 - 2.112904324 Hartree
231 H11 Ryd(2p) 0.000628513 - 2.546772234 Hartree
232 H11 Ryd(2p) 0.000084466 - 2.192020752 Hartree
233 H11 Ryd(2p) 0.000072244 - 1.764016461 Hartree
234 H12 Val(1s) 0.755779051 - 0.048294240 Hartree
235 H12 Ryd(2s) 0.000927860 - 0.661093083 Hartree
236 H12 Ryd(3s) 0.000140832 - 2.283442461 Hartree
237 H12 Ryd(2p) 0.000375788 - 2.409387201 Hartree
238 H12 Ryd(2p) 0.000346817 - 2.370476598 Hartree
239 H12 Ryd(2p) 0.000098567 - 1.784778797 Hartree
240 H13 Val(1s) 0.763333407 - 0.040866317 Hartree
241 H13 Ryd(2s) 0.001044214 - 0.913034523 Hartree
242 H13 Ryd(3s) 0.000204384 - 2.320442248 Hartree
243 H13 Ryd(2p) 0.000070955 - 2.199966709 Hartree
244 H13 Ryd(2p) 0.000720159 - 2.589171491 Hartree
245 H13 Ryd(2p) 0.000105129 - 1.781823970 Hartree
246 C14 Cor(1s) 1.999984679 - -10.362790628 Hartree
247 C14 Val(2s) 0.760371095 - -0.136271951 Hartree
248 C14 Ryd(3s) 0.003628650 - 0.897615003 Hartree
249 C14 Ryd(5s) 0.000149852 - 13.851200357 Hartree
250 C14 Ryd(4s) 0.000022095 - 2.081020588 Hartree
251 C14 Val(2p) 0.847190180 - -0.143400703 Hartree
252 C14 Ryd(3p) 0.005505714 - 1.033213198 Hartree
253 C14 Ryd(4p) 0.000289862 - 1.335298717 Hartree
254 C14 Ryd(5p) 0.000106600 - 2.692522483 Hartree
255 C14 Val(2p) 0.832551067 - -0.145917315 Hartree
256 C14 Ryd(3p) 0.004865707 - 1.011109278 Hartree
257 C14 Ryd(4p) 0.000225487 - 1.187375292 Hartree
258 C14 Ryd(5p) 0.000099398 - 2.253455170 Hartree
259 C14 Val(2p) 0.732655508 - -0.017409582 Hartree
260 C14 Ryd(3p) 0.015119864 - 1.032009940 Hartree
261 C14 Ryd(4p) 0.000086995 - 0.882508792 Hartree
262 C14 Ryd(5p) 0.000087336 - 2.183685924 Hartree
263 C14 Ryd(3d) 0.000972732 - 2.472525617 Hartree
264 C14 Ryd(4d) 0.000103384 - 2.982745534 Hartree
265 C14 Ryd(3d) 0.002713664 - 2.454595474 Hartree
266 C14 Ryd(4d) 0.000167138 - 2.659939534 Hartree
267 C14 Ryd(3d) 0.002734538 - 2.436335673 Hartree
268 C14 Ryd(4d) 0.000145068 - 2.633892150 Hartree
269 C14 Ryd(3d) 0.000479135 - 2.243627041 Hartree
270 C14 Ryd(4d) 0.000150841 - 2.575817132 Hartree
271 C14 Ryd(3d) 0.002839375 - 2.721327928 Hartree
272 C14 Ryd(4d) 0.000206915 - 3.147259347 Hartree
273 O15 Cor(1s) 1.999994569 - -19.169167695 Hartree
274 O15 Val(2s) 1.706162731 - -0.723457063 Hartree
275 O15 Ryd(3s) 0.000263611 - 1.861954008 Hartree
276 O15 Ryd(4s) 0.000044490 - 2.068948031 Hartree
277 O15 Ryd(5s) 0.000000501 - 48.804604769 Hartree
278 O15 Val(2p) 1.613420738 - -0.312841287 Hartree
279 O15 Ryd(3p) 0.001919569 - 0.593428035 Hartree
280 O15 Ryd(4p) 0.000095446 - 1.010283916 Hartree
281 O15 Ryd(5p) 0.000003660 - 5.117953232 Hartree
282 O15 Val(2p) 1.595807318 - -0.312079097 Hartree
283 O15 Ryd(3p) 0.001943202 - 0.568508349 Hartree
284 O15 Ryd(4p) 0.000076180 - 1.003609180 Hartree
285 O15 Ryd(5p) 0.000004674 - 5.092865794 Hartree
286 O15 Val(2p) 1.624540369 - -0.331067578 Hartree
287 O15 Ryd(3p) 0.000939836 - 0.675766133 Hartree
288 O15 Ryd(4p) 0.000246672 - 1.012085700 Hartree
289 O15 Ryd(5p) 0.000010544 - 5.860051932 Hartree
290 O15 Ryd(3d) 0.001088850 - 1.658466047 Hartree
291 O15 Ryd(4d) 0.000009625 - 6.824952470 Hartree
292 O15 Ryd(3d) 0.004725698 - 1.925227649 Hartree
293 O15 Ryd(4d) 0.000019248 - 6.981160175 Hartree
294 O15 Ryd(3d) 0.004590404 - 1.900659964 Hartree
295 O15 Ryd(4d) 0.000018398 - 6.967711120 Hartree
296 O15 Ryd(3d) 0.001253401 - 1.620634550 Hartree
297 O15 Ryd(4d) 0.000007141 - 6.796750135 Hartree
298 O15 Ryd(3d) 0.006620803 - 2.119082161 Hartree
299 O15 Ryd(4d) 0.000040287 - 7.108867914 Hartree
300 O16 Cor(1s) 1.999994177 - -19.219762925 Hartree
301 O16 Val(2s) 1.675009422 - -0.807808248 Hartree
302 O16 Ryd(4s) 0.000527260 - 2.266873651 Hartree
303 O16 Ryd(3s) 0.000052695 - 1.274033282 Hartree
304 O16 Ryd(5s) 0.000000092 - 49.326250811 Hartree
305 O16 Val(2p) 1.646762437 - -0.374641665 Hartree
306 O16 Ryd(3p) 0.001781301 - 0.487145129 Hartree
307 O16 Ryd(4p) 0.000081094 - 1.022171187 Hartree
308 O16 Ryd(5p) 0.000002647 - 5.291895405 Hartree
309 O16 Val(2p) 1.667180563 - -0.375491346 Hartree
310 O16 Ryd(3p) 0.001885012 - 0.475982920 Hartree
311 O16 Ryd(4p) 0.000072219 - 1.011074925 Hartree
312 O16 Ryd(5p) 0.000002664 - 5.227533117 Hartree
313 O16 Val(2p) 1.652051345 - -0.383713082 Hartree
314 O16 Ryd(3p) 0.001234539 - 0.422192830 Hartree
315 O16 Ryd(4p) 0.000242323 - 1.006087258 Hartree
316 O16 Ryd(5p) 0.000008270 - 5.392293381 Hartree
317 O16 Ryd(3d) 0.002515433 - 1.905667022 Hartree
318 O16 Ryd(4d) 0.000009855 - 6.846478109 Hartree
319 O16 Ryd(3d) 0.003814568 - 1.842639711 Hartree
320 O16 Ryd(4d) 0.000019909 - 6.957377765 Hartree
321 O16 Ryd(3d) 0.003759449 - 1.824016305 Hartree
322 O16 Ryd(4d) 0.000019379 - 6.937266775 Hartree
323 O16 Ryd(3d) 0.000134609 - 1.568912014 Hartree
324 O16 Ryd(4d) 0.000006746 - 6.793402714 Hartree
325 O16 Ryd(3d) 0.004665158 - 2.057147504 Hartree
326 O16 Ryd(4d) 0.000035832 - 7.046155409 Hartree
327 H17 Val(1s) 0.470114077 - 0.086868782 Hartree
328 H17 Ryd(2s) 0.000808188 - 1.353651025 Hartree
329 H17 Ryd(3s) 0.000320981 - 1.532815150 Hartree
330 H17 Ryd(2p) 0.000551330 - 2.330251298 Hartree
331 H17 Ryd(2p) 0.000563748 - 2.238044044 Hartree
332 H17 Ryd(2p) 0.000363575 - 1.903490456 Hartree
333 H18 Val(1s) 0.718293194 - 0.022423331 Hartree
334 H18 Ryd(2s) 0.000856842 - 0.735058443 Hartree
335 H18 Ryd(3s) 0.000044948 - 2.101068933 Hartree
336 H18 Ryd(2p) 0.000210141 - 2.111464625 Hartree
337 H18 Ryd(2p) 0.000080331 - 1.938998962 Hartree
338 H18 Ryd(2p) 0.000276716 - 2.275730841 Hartree
339 H19 Val(1s) 0.756391898 - 0.031561491 Hartree
340 H19 Ryd(2s) 0.000686867 - 0.620407181 Hartree
341 H19 Ryd(3s) 0.000045549 - 2.205156712 Hartree
342 H19 Ryd(2p) 0.000197718 - 2.235400753 Hartree
343 H19 Ryd(2p) 0.000334780 - 2.308151390 Hartree
344 H19 Ryd(2p) 0.000039788 - 1.873493546 Hartree
345 H20 Val(1s) 0.718664791 - 0.021516799 Hartree
346 H20 Ryd(2s) 0.000822186 - 0.776658633 Hartree
347 H20 Ryd(3s) 0.000047161 - 2.068776945 Hartree
348 H20 Ryd(2p) 0.000204662 - 2.097060619 Hartree
349 H20 Ryd(2p) 0.000081403 - 1.938952242 Hartree
350 H20 Ryd(2p) 0.000288326 - 2.292706819 Hartree
351 - ********** Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999984377 - -10.217674291 Hartree
2 CR(1)C2 s(100.00%) 1.999986048 - -10.308488624 Hartree
3 CR(1)C3 s(100.00%) 1.999985567 - -10.252499952 Hartree
4 CR(1)C4 s(100.00%) 1.999985049 - -10.242011706 Hartree
5 CR(1)C5 s(100.00%) 1.999985794 - -10.221512398 Hartree
6 CR(1)C6 s(100.00%) 1.999986510 - -10.244508102 Hartree
7 CR(1)C7 s(100.00%) 1.999985656 - -10.221595853 Hartree
8 CR(1)C8 s(100.00%) 1.999985164 - -10.243417718 Hartree
9 CR(1)C14 s(100.00%) 1.999984679 - -10.362790628 Hartree
10 CR(1)O15 s(100.00%) 1.999994569 - -19.169167695 Hartree
11 CR(1)O16 s(100.00%) 1.999994177 - -19.219762925 Hartree
12 LP(1)O15 s(59.59%)p0.68(40.33%)d0.00(0.08%) 1.979497093 - -0.616330765 Hartree
13 LP(2)O15 s(0.10%)p99.99(99.61%)d2.99(0.29%) 1.813590948 - -0.319950577 Hartree
14 LP(1)O16 s(44.09%)p1.27(55.79%)d0.00(0.12%) 1.969874051 - -0.583155859 Hartree
15 LP(2)O16 s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.788637437 - -0.382425029 Hartree
16 BD(1)C1(C2) 1s(30.31%)p2.29(69.53%)d0.01(0.16%) 0.960111933 - -0.117157994 Hartree
17 BD(1)C2(C1) 2s(34.08%)p1.93(65.87%)d0.00(0.05%) 1.027907503 - -0.145240906 Hartree
18 BD(1)C1(H18) 1s(22.23%)p3.49(77.66%)d0.01(0.12%) 1.225295597 - -0.178424339 Hartree
19 BD(1)H18(C1) 18s(99.94%)p0.00(0.06%) 0.718710515 - 0.023387805 Hartree
20 BD(1)C1(H19) 1s(25.30%)p2.95(74.62%)d0.00(0.09%) 1.233926288 - -0.172968375 Hartree
21 BD(1)H19(C1) 19s(99.95%)p0.00(0.05%) 0.756798875 - 0.032564150 Hartree
22 BD(1)C1(H20) 1s(22.17%)p3.50(77.71%)d0.01(0.12%) 1.223639662 - -0.178588127 Hartree
23 BD(1)H20(C1) 20s(99.94%)p0.00(0.06%) 0.719084022 - 0.022495860 Hartree
24 BD(1)C2(C3) 2s(38.42%)p1.60(61.51%)d0.00(0.08%) 0.981140830 - -0.080080475 Hartree
25 BD(1)C3(C2) 3s(34.30%)p1.91(65.62%)d0.00(0.08%) 1.020781641 - -0.101181505 Hartree
26 BD(2)C2(C3) 2s(0.02%)p99.99(99.88%)d5.86(0.10%) 0.657702164 - -0.174877022 Hartree
27 BD(2)C3(C2) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.040371361 - -0.169876273 Hartree
28 BD(1)C2(C14) 2s(27.35%)p2.65(72.53%)d0.00(0.13%) 1.045533406 - -0.167452588 Hartree
29 BD(1)C14(C2) 14s(35.54%)p1.81(64.36%)d0.00(0.09%) 0.997839910 - -0.167573905 Hartree
30 BD(1)C3(C4) 3s(33.05%)p2.02(66.88%)d0.00(0.07%) 1.046841223 - -0.111215313 Hartree
31 BD(1)C4(C3) 4s(34.13%)p1.93(65.74%)d0.00(0.13%) 0.953318549 - -0.067028446 Hartree
32 BD(1)C3(C8) 3s(32.54%)p2.07(67.39%)d0.00(0.07%) 1.040984231 - -0.106063242 Hartree
33 BD(1)C8(C3) 8s(34.04%)p1.93(65.86%)d0.00(0.11%) 0.956708512 - -0.065868395 Hartree
34 BD(1)C4(C5) 4s(36.46%)p1.74(63.38%)d0.00(0.15%) 0.997369045 - -0.056187524 Hartree
35 BD(1)C5(C4) 5s(36.12%)p1.77(63.76%)d0.00(0.12%) 0.994516044 - -0.052497331 Hartree
36 BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.851550740 - -0.156603889 Hartree
37 BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.970020994 - -0.151815308 Hartree
38 BD(1)C4(H13) 4s(29.11%)p2.43(70.84%)d0.00(0.05%) 1.228536815 - -0.163231200 Hartree
39 BD(1)H13(C4) 13s(99.93%)p0.00(0.07%) 0.763926177 - 0.042402164 Hartree
40 BD(1)C5(C6) 5s(34.84%)p1.87(65.05%)d0.00(0.11%) 1.001987617 - -0.066941939 Hartree
41 BD(1)C6(C5) 6s(35.72%)p1.80(64.16%)d0.00(0.12%) 0.994116363 - -0.064585506 Hartree
42 BD(1)C5(H12) 5s(28.96%)p2.45(70.99%)d0.00(0.04%) 1.237482052 - -0.158428736 Hartree
43 BD(1)H12(C5) 12s(99.93%)p0.00(0.07%) 0.756313978 - 0.049779448 Hartree
44 BD(1)C6(C7) 6s(35.72%)p1.80(64.17%)d0.00(0.12%) 0.993179974 - -0.064080333 Hartree
45 BD(1)C7(C6) 7s(34.81%)p1.87(65.07%)d0.00(0.11%) 1.002662217 - -0.067161624 Hartree
46 BD(1)C6(H11) 6s(28.44%)p2.51(71.51%)d0.00(0.05%) 1.229954432 - -0.161151558 Hartree
47 BD(1)H11(C6) 11s(99.93%)p0.00(0.07%) 0.762789024 - 0.043807065 Hartree
48 BD(1)C7(C8) 7s(36.04%)p1.77(63.84%)d0.00(0.12%) 0.989557405 - -0.047517257 Hartree
49 BD(1)C8(C7) 8s(36.87%)p1.71(63.02%)d0.00(0.10%) 1.003944354 - -0.054631350 Hartree
50 BD(2)C7(C8) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.970782184 - -0.151874556 Hartree
51 BD(2)C8(C7) 8s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.853972871 - -0.158210949 Hartree
52 BD(1)C7(H10) 7s(29.04%)p2.44(70.92%)d0.00(0.04%) 1.237964380 - -0.159188679 Hartree
53 BD(1)H10(C7) 10s(99.93%)p0.00(0.07%) 0.755464493 - 0.049555322 Hartree
54 BD(1)C8(H9) 8s(28.95%)p2.45(71.00%)d0.00(0.05%) 1.227160114 - -0.167789276 Hartree
55 BD(1)H9(C8) 9s(99.92%)p0.00(0.08%) 0.763293862 - 0.035700983 Hartree
56 BD(1)C14(O15) 14s(28.76%)p2.47(71.09%)d0.01(0.15%) 0.722857709 - -0.014668436 Hartree
57 BD(1)O15(C14) 15s(33.07%)p2.01(66.49%)d0.01(0.44%) 1.331874405 - -0.413089940 Hartree
58 BD(2)C14(O15) 14s(6.04%)p15.52(93.74%)d0.04(0.22%) 0.746389196 - -0.143508860 Hartree
59 BD(2)O15(C14) 15s(7.19%)p12.86(92.44%)d0.05(0.37%) 1.434175924 - -0.331058320 Hartree
60 BD(1)C14(O16) 14s(29.41%)p2.39(70.43%)d0.01(0.16%) 0.712679371 - -0.081610934 Hartree
61 BD(1)O16(C14) 16s(34.54%)p1.89(65.17%)d0.01(0.29%) 1.378011587 - -0.493594040 Hartree
62 BD(1)O16(H17) 16s(21.29%)p3.68(78.40%)d0.01(0.30%) 1.520737129 - -0.484660117 Hartree
63 BD(1)H17(O16) 17s(99.91%)p0.00(0.09%) 0.470522537 - 0.095539385 Hartree
64 RY(1)C1 s(1.10%)p85.22(93.36%)d5.06(5.54%) 0.798588702 - -0.153799149 Hartree
65 RY(2)C1 s(2.15%)p37.09(79.67%)d8.47(18.18%) 0.003533324 - 0.823951125 Hartree
66 RY(3)C1 s(46.76%)p0.75(35.01%)d0.39(18.23%) 0.000714100 - 0.749073414 Hartree
67 RY(4)C1 s(4.78%)p11.78(56.30%)d8.14(38.92%) 0.000540673 - 2.063218397 Hartree
68 RY(5)C1 s(0.48%)p37.01(17.94%)d99.99(81.57%) 0.000240612 - 0.746020712 Hartree
69 RY(6)C1 s(2.30%)p8.04(18.49%)d34.42(79.20%) 0.000186304 - 1.175892345 Hartree
70 RY(7)C1 s(31.04%)p1.40(43.53%)d0.82(25.42%) 0.000145075 - 1.103659059 Hartree
71 RY(8)C1 s(1.84%)p33.93(62.48%)d19.37(35.67%) 0.000067722 - 1.815043523 Hartree
72 RY(9)C1 s(0.48%)p67.47(32.08%)d99.99(67.44%) 0.000030487 - 1.612819946 Hartree
73 RY(10)C1 s(11.45%)p2.50(28.64%)d5.23(59.91%) 0.000028437 - 1.215868989 Hartree
74 RY(11)C1 s(36.63%)p0.97(35.41%)d0.76(27.96%) 0.000020434 - 1.645592986 Hartree
75 RY(12)C1 s(47.01%)p0.48(22.42%)d0.65(30.57%) 0.000015059 - 2.477361400 Hartree
76 RY(13)C1 s(1.14%)p64.67(73.88%)d21.86(24.98%) 0.000009618 - 2.852716010 Hartree
77 RY(14)C1 s(2.15%)p31.40(67.37%)d14.20(30.48%) 0.000007578 - 1.542753043 Hartree
78 RY(15)C1 s(14.58%)p1.65(24.04%)d4.21(61.38%) 0.000002792 - 3.174335188 Hartree
79 RY(16)C1 s(0.92%)p49.24(45.53%)d57.89(53.54%) 0.000001780 - 3.478727327 Hartree
80 RY(17)C1 s(1.29%)p32.92(42.56%)d43.43(56.15%) 0.000000272 - 3.437445258 Hartree
81 RY(18)C1 s(0.21%)p17.89(3.76%)d99.99(96.03%) 0.000000711 - 2.128495317 Hartree
82 RY(19)C1 s(59.58%)p0.32(19.16%)d0.36(21.26%) 0.000000059 - 3.123864075 Hartree
83 RY(20)C1 s(0.31%)p76.52(23.72%)d99.99(75.97%) 0.000000232 - 13.927725770 Hartree
84 RY(21)C1 s(5.36%)p10.96(58.72%)d6.71(35.93%) 0.000000007 - 3.324241287 Hartree
85 RY(22)C1 s(28.43%)p0.58(16.39%)d1.94(55.18%) 0.000000590 - 2.972163442 Hartree
86 RY(1)C2 s(2.46%)p38.22(93.99%)d1.44(3.55%) 0.000000088 - 7.886112917 Hartree
87 RY(2)C2 s(0.06%)p99.99(95.79%)d68.27(4.15%) 0.006786060 - 1.112376844 Hartree
88 RY(3)C2 s(20.48%)p1.82(37.26%)d2.06(42.26%) 0.004918606 - 0.562271512 Hartree
89 RY(4)C2 s(6.28%)p4.77(29.95%)d10.16(63.78%) 0.001187745 - 1.446018285 Hartree
90 RY(5)C2 s(24.11%)p0.35(8.46%)d2.80(67.43%) 0.000957182 - 1.390702243 Hartree
91 RY(6)C2 s(28.41%)p1.52(43.32%)d0.99(28.27%) 0.000692327 - 3.481435743 Hartree
92 RY(7)C2 s(1.37%)p10.16(13.94%)d61.74(84.69%) 0.000585348 - 2.271628098 Hartree
93 RY(8)C2 s(2.86%)p11.14(31.82%)d22.86(65.32%) 0.000324626 - 2.336622670 Hartree
94 RY(9)C2 s(27.33%)p1.62(44.22%)d1.04(28.45%) 0.000227882 - 2.061660680 Hartree
95 RY(10)C2 s(3.51%)p2.93(10.30%)d24.55(86.19%) 0.000223860 - 5.774163301 Hartree
96 RY(11)C2 s(31.95%)p0.56(17.91%)d1.57(50.15%) 0.000146103 - 2.647443196 Hartree
97 RY(12)C2 s(5.75%)p2.54(14.64%)d13.83(79.60%) 0.000110397 - 4.914818222 Hartree
98 RY(13)C2 s(11.98%)p3.64(43.66%)d3.70(44.36%) 0.000100007 - 2.528553597 Hartree
99 RY(14)C2 s(1.06%)p54.46(57.73%)d38.88(41.21%) 0.000082412 - 2.289087831 Hartree
100 RY(15)C2 s(10.38%)p5.32(55.28%)d3.31(34.34%) 0.000068512 - 1.869070014 Hartree
101 RY(16)C2 s(0.61%)p10.91(6.70%)d99.99(92.69%) 0.000041289 - 2.402647738 Hartree
102 RY(17)C2 s(7.75%)p9.85(76.35%)d2.05(15.90%) 0.000029987 - 3.194848441 Hartree
103 RY(18)C2 s(14.00%)p4.21(58.92%)d1.94(27.09%) 0.000013223 - 2.203542388 Hartree
104 RY(19)C2 s(61.61%)p0.35(21.56%)d0.27(16.82%) 0.000007118 - 3.285841147 Hartree
105 RY(20)C2 s(34.02%)p0.87(29.49%)d1.07(36.49%) 0.000002347 - 5.310893972 Hartree
106 RY(21)C2 s(2.13%)p39.05(83.32%)d6.82(14.54%) 0.000001278 - 4.651347280 Hartree
107 RY(22)C2 s(2.02%)p12.66(25.61%)d35.79(72.37%) 0.000000288 - 2.948358304 Hartree
108 RY(1)C3 s(4.80%)p18.70(89.86%)d1.11(5.34%) 0.000000772 - 3.611221155 Hartree
109 RY(2)C3 s(1.54%)p59.57(91.86%)d4.28(6.59%) 0.007259848 - 1.130641209 Hartree
110 RY(3)C3 s(1.42%)p28.59(40.55%)d40.92(58.03%) 0.005759915 - 1.422789555 Hartree
111 RY(4)C3 s(24.18%)p1.88(45.35%)d1.26(30.46%) 0.000714835 - 0.899327874 Hartree
112 RY(5)C3 s(0.53%)p7.79(4.11%)d99.99(95.37%) 0.000536922 - 3.374122753 Hartree
113 RY(6)C3 s(5.11%)p5.04(25.77%)d13.53(69.12%) 0.000502466 - 2.010948249 Hartree
114 RY(7)C3 s(43.27%)p1.15(49.82%)d0.16(6.91%) 0.000473301 - 2.972453826 Hartree
115 RY(8)C3 s(4.78%)p2.81(13.41%)d17.11(81.81%) 0.000435230 - 2.197710606 Hartree
116 RY(9)C3 s(1.18%)p46.15(54.31%)d37.82(44.51%) 0.000292879 - 3.370657951 Hartree
117 RY(10)C3 s(13.59%)p2.06(27.96%)d4.30(58.46%) 0.000265859 - 1.158133493 Hartree
118 RY(11)C3 s(26.77%)p1.61(43.20%)d1.12(30.02%) 0.000177240 - 3.241460311 Hartree
119 RY(12)C3 s(0.74%)p99.99(78.23%)d28.35(21.02%) 0.000159747 - 3.268747960 Hartree
120 RY(13)C3 s(3.99%)p7.68(30.62%)d16.41(65.40%) 0.000102906 - 1.154331573 Hartree
121 RY(14)C3 s(12.82%)p0.80(10.29%)d6.00(76.89%) 0.000081894 - 2.764095942 Hartree
122 RY(15)C3 s(15.99%)p3.60(57.64%)d1.65(26.37%) 0.000018744 - 3.856103816 Hartree
123 RY(16)C3 s(15.82%)p0.48(7.54%)d4.85(76.64%) 0.000014523 - 5.994310211 Hartree
124 RY(17)C3 s(23.98%)p2.25(53.88%)d0.92(22.15%) 0.000009821 - 3.307907992 Hartree
125 RY(18)C3 s(67.10%)p0.27(18.31%)d0.22(14.59%) 0.000008800 - 2.582948548 Hartree
126 RY(19)C3 s(0.36%)p99.99(79.95%)d55.46(19.69%) 0.000006379 - 6.476666337 Hartree
127 RY(20)C3 s(19.35%)p1.77(34.19%)d2.40(46.46%) 0.000000236 - 2.627537398 Hartree
128 RY(21)C3 s(11.88%)p2.88(34.20%)d4.54(53.93%) 0.000001201 - 4.591325457 Hartree
129 RY(22)C3 s(0.92%)p9.91(9.10%)d98.00(89.98%) 0.000001038 - 3.100565852 Hartree
130 RY(1)C4 s(0.95%)p98.62(93.96%)d5.34(5.09%) 0.000001864 - 3.548585725 Hartree
131 RY(2)C4 s(3.32%)p26.43(87.62%)d2.73(9.06%) 0.005103609 - 1.274100061 Hartree
132 RY(3)C4 s(0.00%)p1.00(68.53%)d0.46(31.47%) 0.002039790 - 1.292847900 Hartree
133 RY(4)C4 s(0.00%)p1.00(13.05%)d6.66(86.95%) 0.000922639 - 0.849857242 Hartree
134 RY(5)C4 s(0.43%)p36.40(15.83%)d99.99(83.74%) 0.000434197 - 1.337248415 Hartree
135 RY(6)C4 s(5.77%)p6.00(34.61%)d10.33(59.62%) 0.000334985 - 2.070621904 Hartree
136 RY(7)C4 s(1.10%)p33.36(36.57%)d56.84(62.33%) 0.000264003 - 3.072411808 Hartree
137 RY(8)C4 s(1.36%)p14.30(19.39%)d58.41(79.25%) 0.000151811 - 3.021255696 Hartree
138 RY(9)C4 s(0.37%)p99.99(72.19%)d73.65(27.44%) 0.000104266 - 2.198511569 Hartree
139 RY(10)C4 s(69.41%)p0.33(23.20%)d0.11(7.40%) 0.000060548 - 2.135353515 Hartree
140 RY(11)C4 s(10.91%)p3.90(42.56%)d4.27(46.53%) 0.000035322 - 1.418236971 Hartree
141 RY(12)C4 s(5.81%)p7.24(42.03%)d8.98(52.16%) 0.000032232 - 1.275457056 Hartree
142 RY(13)C4 s(0.58%)p99.99(58.92%)d70.32(40.50%) 0.000023238 - 1.446104610 Hartree
143 RY(14)C4 s(1.72%)p20.81(35.79%)d36.32(62.48%) 0.000012845 - 2.748569777 Hartree
144 RY(15)C4 s(0.09%)p99.99(49.38%)d99.99(50.53%) 0.000008179 - 3.755231654 Hartree
145 RY(16)C4 s(5.72%)p4.58(26.18%)d11.90(68.10%) 0.000004189 - 1.649502094 Hartree
146 RY(17)C4 s(0.40%)p99.99(70.95%)d71.79(28.65%) 0.000002503 - 3.752280502 Hartree
147 RY(18)C4 s(1.87%)p35.69(66.64%)d16.87(31.50%) 0.000001290 - 1.526612152 Hartree
148 RY(19)C4 s(0.33%)p20.61(6.85%)d99.99(92.81%) 0.000000212 - 3.016482149 Hartree
149 RY(20)C4 s(75.88%)p0.08(6.01%)d0.24(18.11%) 0.000000064 - 3.308479647 Hartree
150 RY(21)C4 s(14.29%)p2.09(29.82%)d3.91(55.88%) 0.000000142 - 14.885579621 Hartree
151 RY(1)C5 s(0.14%)p99.99(93.42%)d44.60(6.44%) 0.000000491 - 5.836988425 Hartree
152 RY(2)C5 s(0.37%)p99.99(98.05%)d4.20(1.57%) 0.005847543 - 1.288421704 Hartree
153 RY(3)C5 s(0.09%)p99.99(72.04%)d99.99(27.87%) 0.001635277 - 1.340602027 Hartree
154 RY(4)C5 s(50.55%)p0.11(5.65%)d0.87(43.80%) 0.000537839 - 0.529766865 Hartree
155 RY(5)C5 s(1.25%)p38.08(47.70%)d40.75(51.05%) 0.000433514 - 2.219672932 Hartree
156 RY(6)C5 s(0.04%)p99.99(7.31%)d99.99(92.65%) 0.000289699 - 2.497862853 Hartree
157 RY(7)C5 s(2.01%)p11.96(24.08%)d36.69(73.90%) 0.000217159 - 2.388178878 Hartree
158 RY(8)C5 s(40.83%)p0.09(3.76%)d1.36(55.41%) 0.000118487 - 2.539387556 Hartree
159 RY(9)C5 s(9.72%)p5.94(57.74%)d3.35(32.54%) 0.000044778 - 1.489290069 Hartree
160 RY(10)C5 s(43.55%)p0.61(26.37%)d0.69(30.08%) 0.000023469 - 1.397148797 Hartree
161 RY(11)C5 s(47.54%)p0.39(18.46%)d0.72(34.01%) 0.000014414 - 2.624079742 Hartree
162 RY(12)C5 s(12.12%)p2.99(36.24%)d4.26(51.64%) 0.000006005 - 2.324948152 Hartree
163 RY(13)C5 s(0.36%)p99.99(56.16%)d99.99(43.47%) 0.000006931 - 4.421253719 Hartree
164 RY(14)C5 s(0.82%)p42.85(35.29%)d77.59(63.89%) 0.000004050 - 3.112764557 Hartree
165 RY(15)C5 s(2.55%)p11.47(29.22%)d26.79(68.23%) 0.000001280 - 1.357011902 Hartree
166 RY(16)C5 s(0.11%)p99.99(47.01%)d99.99(52.88%) 0.000002007 - 3.040709871 Hartree
167 RY(17)C5 s(14.71%)p2.69(39.54%)d3.11(45.74%) 0.000000027 - 2.810073573 Hartree
168 RY(18)C5 s(10.30%)p5.20(53.57%)d3.51(36.13%) 0.000000264 - 5.218651039 Hartree
169 RY(19)C5 s(30.49%)p0.97(29.47%)d1.31(40.03%) 0.000000181 - 3.796026439 Hartree
170 RY(20)C5 s(28.93%)p1.31(37.97%)d1.14(33.10%) 0.000000742 - 6.650522575 Hartree
171 RY(21)C5 s(0.02%)p99.99(40.48%)d99.99(59.49%) 0.000000983 - 6.022801032 Hartree
172 RY(22)C5 s(3.56%)p11.45(40.72%)d15.66(55.72%) 0.000000002 - 3.056010597 Hartree
173 RY(1)C6 s(0.26%)p99.99(93.02%)d25.86(6.72%) 0.000000382 - 2.806669338 Hartree
174 RY(2)C6 s(0.43%)p99.99(99.31%)d0.62(0.26%) 0.005494086 - 1.301101228 Hartree
175 RY(3)C6 s(0.04%)p5.22(0.23%)d99.99(99.73%) 0.001404946 - 1.310680064 Hartree
176 RY(4)C6 s(32.63%)p0.11(3.73%)d1.95(63.64%) 0.000401416 - 2.189955630 Hartree
177 RY(5)C6 s(1.08%)p47.09(50.97%)d44.30(47.95%) 0.000380311 - 2.284461775 Hartree
178 RY(6)C6 s(0.01%)p1.00(65.89%)d0.52(34.10%) 0.000326644 - 2.337630607 Hartree
179 RY(7)C6 s(24.31%)p0.14(3.42%)d2.97(72.27%) 0.000303694 - 0.525065280 Hartree
180 RY(8)C6 s(35.21%)p0.88(30.90%)d0.96(33.88%) 0.000110714 - 2.489562405 Hartree
181 RY(9)C6 s(30.95%)p0.70(21.60%)d1.53(47.45%) 0.000033835 - 2.427850014 Hartree
182 RY(10)C6 s(7.22%)p3.84(27.71%)d9.01(65.07%) 0.000019254 - 2.856106468 Hartree
183 RY(11)C6 s(10.65%)p5.87(62.47%)d2.52(26.88%) 0.000012114 - 2.808034768 Hartree
184 RY(12)C6 s(24.60%)p2.23(54.76%)d0.84(20.64%) 0.000005657 - 3.167396532 Hartree
185 RY(13)C6 s(14.46%)p2.48(35.87%)d3.43(49.67%) 0.000004556 - 1.687197540 Hartree
186 RY(14)C6 s(18.70%)p2.29(42.79%)d2.06(38.51%) 0.000002643 - 3.039696534 Hartree
187 RY(15)C6 s(3.55%)p10.30(36.51%)d16.91(59.94%) 0.000001647 - 1.365483076 Hartree
188 RY(16)C6 s(1.13%)p71.21(80.43%)d16.33(18.45%) 0.000001209 - 1.780082622 Hartree
189 RY(17)C6 s(83.00%)p0.06(4.75%)d0.15(12.25%) 0.000000023 - 2.793520193 Hartree
190 RY(18)C6 s(4.76%)p10.67(50.76%)d9.35(44.48%) 0.000000063 - 17.362445448 Hartree
191 RY(19)C6 s(0.02%)p99.99(4.46%)d99.99(95.51%) 0.000000189 - 1.620641872 Hartree
192 RY(20)C6 s(2.04%)p19.75(40.39%)d28.15(57.56%) 0.000000001 - 3.237277001 Hartree
193 RY(21)C6 s(0.70%)p83.96(58.48%)d58.60(40.82%) 0.000000247 - 2.092533563 Hartree
194 RY(22)C6 s(4.37%)p7.26(31.75%)d14.60(63.87%) 0.000000419 - 1.628994852 Hartree
195 RY(1)C7 s(0.25%)p99.99(93.26%)d26.00(6.49%) 0.000000650 - 3.179705447 Hartree
196 RY(2)C7 s(0.41%)p99.99(98.46%)d2.77(1.13%) 0.005813858 - 1.295267044 Hartree
197 RY(3)C7 s(0.08%)p99.99(75.46%)d99.99(24.46%) 0.001817816 - 1.378474729 Hartree
198 RY(4)C7 s(53.57%)p0.07(3.97%)d0.79(42.45%) 0.000564591 - 0.509571699 Hartree
199 RY(5)C7 s(1.23%)p39.34(48.43%)d40.88(50.34%) 0.000516625 - 2.304795538 Hartree
200 RY(6)C7 s(0.02%)p99.99(6.05%)d99.99(93.93%) 0.000296080 - 2.402196041 Hartree
201 RY(7)C7 s(8.43%)p2.90(24.43%)d7.96(67.14%) 0.000214395 - 2.444662570 Hartree
202 RY(8)C7 s(21.64%)p1.99(42.96%)d1.64(35.40%) 0.000105688 - 2.792018802 Hartree
203 RY(9)C7 s(1.36%)p20.10(27.33%)d52.44(71.31%) 0.000052456 - 2.099889006 Hartree
204 RY(10)C7 s(23.37%)p1.75(41.01%)d1.52(35.62%) 0.000042239 - 0.993814486 Hartree
205 RY(11)C7 s(41.47%)p0.62(25.89%)d0.79(32.63%) 0.000025989 - 1.945979981 Hartree
206 RY(12)C7 s(13.44%)p3.21(43.19%)d3.23(43.37%) 0.000014304 - 3.107728563 Hartree
207 RY(13)C7 s(32.31%)p0.94(30.51%)d1.15(37.18%) 0.000007365 - 2.661591852 Hartree
208 RY(14)C7 s(10.72%)p1.56(16.76%)d6.76(72.51%) 0.000005156 - 3.120835270 Hartree
209 RY(15)C7 s(13.40%)p2.88(38.58%)d3.58(48.02%) 0.000003379 - 4.345854690 Hartree
210 RY(16)C7 s(2.98%)p21.18(63.16%)d11.36(33.86%) 0.000002077 - 3.080869910 Hartree
211 RY(17)C7 s(0.08%)p99.99(38.45%)d99.99(61.46%) 0.000002547 - 2.752588563 Hartree
212 RY(18)C7 s(4.58%)p7.88(36.08%)d12.96(59.34%) 0.000000023 - 2.132378301 Hartree
213 RY(19)C7 s(0.00%)p1.00(24.57%)d3.07(75.43%) 0.000000080 - 2.567662787 Hartree
214 RY(20)C7 s(59.20%)p0.31(18.13%)d0.38(22.67%) 0.000000001 - 2.892439531 Hartree
215 RY(21)C7 s(1.75%)p31.49(54.98%)d24.78(43.27%) 0.000000613 - 13.439869069 Hartree
216 RY(22)C7 s(9.80%)p4.95(48.55%)d4.25(41.65%) 0.000001542 - 2.369546217 Hartree
217 RY(1)C8 s(1.08%)p86.62(93.17%)d5.35(5.76%) 0.000000144 - 3.937697952 Hartree
218 RY(2)C8 s(1.86%)p47.04(87.44%)d5.76(10.70%) 0.004748005 - 1.299163715 Hartree
219 RY(3)C8 s(0.01%)p99.99(86.26%)d99.99(13.72%) 0.001495259 - 1.367708264 Hartree
220 RY(4)C8 s(0.40%)p3.35(1.36%)d99.99(98.24%) 0.001216837 - 0.511687863 Hartree
221 RY(5)C8 s(50.22%)p0.13(6.37%)d0.86(43.41%) 0.000605750 - 1.593287580 Hartree
222 RY(6)C8 s(3.31%)p11.01(36.44%)d18.21(60.25%) 0.000562802 - 2.474031807 Hartree
223 RY(7)C8 s(16.87%)p0.70(11.88%)d4.22(71.25%) 0.000266310 - 3.012241228 Hartree
224 RY(8)C8 s(3.31%)p12.68(42.03%)d16.49(54.66%) 0.000191626 - 1.980011109 Hartree
225 RY(9)C8 s(26.06%)p1.77(46.01%)d1.07(27.94%) 0.000173679 - 2.796223865 Hartree
226 RY(10)C8 s(1.78%)p28.48(50.59%)d26.81(47.63%) 0.000086757 - 3.317665935 Hartree
227 RY(11)C8 s(65.06%)p0.18(11.56%)d0.36(23.38%) 0.000061237 - 1.514127198 Hartree
228 RY(12)C8 s(5.14%)p13.30(68.34%)d5.16(26.52%) 0.000060084 - 7.750794156 Hartree
229 RY(13)C8 s(8.36%)p3.76(31.43%)d7.20(60.21%) 0.000028657 - 1.673037033 Hartree
230 RY(14)C8 s(2.40%)p9.60(23.07%)d31.01(74.53%) 0.000018561 - 3.167247586 Hartree
231 RY(15)C8 s(20.20%)p0.95(19.18%)d3.00(60.62%) 0.000014113 - 2.561198560 Hartree
232 RY(16)C8 s(23.45%)p1.32(30.87%)d1.95(45.68%) 0.000009586 - 3.377560211 Hartree
233 RY(17)C8 s(9.42%)p5.18(48.82%)d4.43(41.76%) 0.000005051 - 4.012781449 Hartree
234 RY(18)C8 s(32.52%)p1.09(35.37%)d0.99(32.11%) 0.000003362 - 2.635194490 Hartree
235 RY(19)C8 s(6.19%)p8.55(52.89%)d6.61(40.92%) 0.000001622 - 3.464531440 Hartree
236 RY(20)C8 s(5.67%)p10.60(60.11%)d6.03(34.21%) 0.000002051 - 3.267552750 Hartree
237 RY(21)C8 s(1.58%)p13.70(21.69%)d48.46(76.72%) 0.000000533 - 2.987062723 Hartree
238 RY(22)C8 s(15.23%)p2.32(35.31%)d3.25(49.46%) 0.000000181 - 3.031448753 Hartree
239 RY(1)H9 s(98.50%)p0.02(1.50%) 0.000000847 - 3.804227476 Hartree
240 RY(2)H9 s(64.36%)p0.55(35.64%) 0.000606548 - 0.841767190 Hartree
241 RY(3)H9 s(0.01%)p99.99(99.99%) 0.000276005 - 2.664108714 Hartree
242 RY(4)H9 s(0.41%)p99.99(99.59%) 0.000119409 - 1.779687179 Hartree
243 RY(5)H9 s(36.80%)p1.72(63.20%) 0.000066323 - 2.175029577 Hartree
244 RY(1)H10 s(93.00%)p0.08(7.00%) 0.000031282 - 2.229367331 Hartree
245 RY(2)H10 s(68.36%)p0.46(31.64%) 0.000942866 - 0.909452437 Hartree
246 RY(3)H10 s(0.00%)p1.00(100.00%) 0.000202034 - 2.461322931 Hartree
247 RY(4)H10 s(0.96%)p99.99(99.04%) 0.000099182 - 1.785732239 Hartree
248 RY(5)H10 s(37.73%)p1.65(62.27%) 0.000042528 - 2.182235680 Hartree
249 RY(1)H11 s(84.64%)p0.18(15.36%) 0.000020720 - 2.242509695 Hartree
250 RY(2)H11 s(71.62%)p0.40(28.38%) 0.000532973 - 1.429562584 Hartree
251 RY(3)H11 s(0.01%)p1.00(99.99%) 0.000133217 - 2.075274768 Hartree
252 RY(4)H11 s(0.19%)p99.99(99.81%) 0.000072206 - 1.763904582 Hartree
253 RY(5)H11 s(43.61%)p1.29(56.39%) 0.000034489 - 2.159889365 Hartree
254 RY(1)H12 s(92.83%)p0.08(7.17%) 0.000023923 - 2.208458133 Hartree
255 RY(2)H12 s(74.00%)p0.35(26.00%) 0.000993492 - 0.875318118 Hartree
256 RY(3)H12 s(0.01%)p1.00(99.99%) 0.000186566 - 2.399052849 Hartree
257 RY(4)H12 s(0.20%)p99.99(99.80%) 0.000098438 - 1.784627347 Hartree
258 RY(5)H12 s(33.03%)p2.03(66.97%) 0.000046714 - 2.173983093 Hartree
259 RY(1)H13 s(96.69%)p0.03(3.31%) 0.000029727 - 2.274711526 Hartree
260 RY(2)H13 s(67.28%)p0.49(32.72%) 0.001077703 - 0.975522741 Hartree
261 RY(3)H13 s(0.01%)p1.00(99.99%) 0.000290240 - 2.645135331 Hartree
262 RY(4)H13 s(4.39%)p21.79(95.61%) 0.000105099 - 1.781794211 Hartree
263 RY(5)H13 s(31.71%)p2.15(68.29%) 0.000044840 - 2.166938223 Hartree
264 RY(1)C14 s(4.52%)p20.94(94.63%)d0.19(0.85%) 0.000034189 - 2.233512588 Hartree
265 RY(2)C14 s(4.67%)p7.73(36.13%)d12.67(59.20%) 0.015901980 - 1.045251416 Hartree
266 RY(3)C14 s(3.15%)p22.65(71.46%)d8.04(25.38%) 0.006111598 - 1.861953607 Hartree
267 RY(4)C14 s(0.56%)p35.97(20.06%)d99.99(79.39%) 0.003708583 - 1.080536848 Hartree
268 RY(5)C14 s(32.07%)p0.86(27.63%)d1.26(40.30%) 0.003460013 - 1.688426730 Hartree
269 RY(6)C14 s(10.67%)p1.03(10.98%)d7.35(78.36%) 0.002524868 - 1.669718546 Hartree
270 RY(7)C14 s(40.17%)p1.12(44.81%)d0.37(15.02%) 0.000960764 - 2.451261888 Hartree
271 RY(8)C14 s(12.44%)p0.74(9.21%)d6.30(78.35%) 0.000459357 - 1.809575275 Hartree
272 RY(9)C14 s(2.91%)p3.11(9.03%)d30.27(88.06%) 0.000172466 - 4.642389971 Hartree
273 RY(10)C14 s(6.35%)p6.53(41.46%)d8.22(52.19%) 0.000158032 - 1.619420855 Hartree
274 RY(11)C14 s(3.26%)p23.63(77.03%)d6.05(19.71%) 0.000100085 - 3.300736201 Hartree
275 RY(12)C14 s(5.64%)p10.14(57.24%)d6.58(37.12%) 0.000041461 - 1.799020995 Hartree
276 RY(13)C14 s(2.79%)p27.33(76.19%)d7.54(21.02%) 0.000026481 - 2.649357856 Hartree
277 RY(14)C14 s(13.46%)p1.64(22.04%)d4.79(64.50%) 0.000022846 - 1.645014882 Hartree
278 RY(15)C14 s(12.17%)p2.55(31.04%)d4.67(56.79%) 0.000019917 - 4.803158198 Hartree
279 RY(16)C14 s(48.27%)p0.26(12.41%)d0.81(39.32%) 0.000011369 - 2.441453701 Hartree
280 RY(17)C14 s(4.15%)p10.20(42.37%)d12.88(53.48%) 0.000008563 - 5.899769396 Hartree
281 RY(18)C14 s(4.29%)p14.33(61.49%)d7.97(34.22%) 0.000007010 - 3.013650970 Hartree
282 RY(19)C14 s(68.50%)p0.17(11.92%)d0.29(19.57%) 0.000003374 - 4.258579071 Hartree
283 RY(20)C14 s(0.57%)p99.99(82.97%)d28.70(16.46%) 0.000000825 - 1.538190995 Hartree
284 RY(21)C14 s(10.66%)p3.07(32.68%)d5.32(56.66%) 0.000001788 - 2.134594081 Hartree
285 RY(22)C14 s(8.96%)p3.08(27.59%)d7.08(63.45%) 0.000000227 - 2.699488573 Hartree
286 RY(1)O15 s(1.59%)p60.65(96.17%)d1.42(2.24%) 0.000000406 - 2.681892699 Hartree
287 RY(2)O15 s(0.20%)p99.99(92.22%)d37.49(7.58%) 0.003370055 - 0.762584878 Hartree
288 RY(3)O15 s(4.15%)p21.35(88.52%)d1.77(7.33%) 0.000716039 - 0.696710861 Hartree
289 RY(4)O15 s(42.50%)p0.30(12.84%)d1.05(44.66%) 0.000274271 - 0.900812712 Hartree
290 RY(5)O15 s(22.31%)p2.66(59.30%)d0.82(18.39%) 0.000142100 - 1.318360784 Hartree
291 RY(6)O15 s(11.24%)p2.24(25.22%)d5.65(63.54%) 0.000068585 - 2.354728111 Hartree
292 RY(7)O15 s(12.83%)p4.05(51.93%)d2.75(35.24%) 0.000042786 - 1.932480560 Hartree
293 RY(8)O15 s(28.13%)p0.84(23.60%)d1.72(48.27%) 0.000038456 - 1.584701526 Hartree
294 RY(9)O15 s(13.07%)p3.24(42.40%)d3.41(44.53%) 0.000024329 - 2.162046822 Hartree
295 RY(10)O15 s(0.66%)p46.98(31.15%)d99.99(68.18%) 0.000012948 - 1.560542013 Hartree
296 RY(11)O15 s(36.56%)p0.31(11.39%)d1.42(52.05%) 0.000010598 - 1.910882608 Hartree
297 RY(12)O15 s(21.39%)p2.74(58.64%)d0.93(19.97%) 0.000006679 - 1.956473258 Hartree
298 RY(13)O15 s(5.17%)p17.26(89.31%)d1.07(5.51%) 0.000005131 - 1.695437600 Hartree
299 RY(14)O15 s(48.88%)p0.59(28.76%)d0.46(22.36%) 0.000001683 - 5.867383757 Hartree
300 RY(15)O15 s(12.84%)p0.86(11.01%)d5.93(76.15%) 0.000000028 - 26.830370710 Hartree
301 RY(16)O15 s(0.37%)p31.94(11.81%)d99.99(87.82%) 0.000000003 - 11.989921803 Hartree
302 RY(17)O15 s(3.91%)p2.75(10.76%)d21.83(85.33%) 0.000000077 - 6.575747864 Hartree
303 RY(18)O15 s(1.02%)p5.68(5.79%)d91.29(93.19%) 0.000000517 - 5.995821231 Hartree
304 RY(19)O15 s(2.42%)p32.36(78.39%)d7.92(19.19%) 0.000000345 - 4.420118252 Hartree
305 RY(20)O15 s(14.61%)p0.12(1.78%)d5.72(83.60%) 0.000000005 - 6.213014487 Hartree
306 RY(21)O15 s(14.97%)p4.01(59.98%)d1.67(25.05%) 0.000000035 - 12.709462896 Hartree
307 RY(22)O15 s(1.20%)p8.44(10.17%)d73.58(88.63%) 0.000000249 - 12.109229928 Hartree
308 RY(1)O16 s(11.42%)p7.47(85.29%)d0.29(3.29%) 0.000000109 - 6.027723182 Hartree
309 RY(2)O16 s(0.10%)p99.99(96.22%)d38.70(3.68%) 0.002424568 - 0.829029100 Hartree
310 RY(3)O16 s(28.14%)p1.71(48.26%)d0.84(23.60%) 0.001288809 - 0.495066472 Hartree
311 RY(4)O16 s(9.48%)p6.90(65.40%)d2.65(25.12%) 0.000433831 - 1.368627051 Hartree
312 RY(5)O16 s(25.19%)p1.16(29.30%)d1.81(45.51%) 0.000242365 - 1.184793072 Hartree
313 RY(6)O16 s(24.10%)p2.54(61.30%)d0.61(14.60%) 0.000106957 - 2.141720431 Hartree
314 RY(7)O16 s(14.63%)p2.06(30.16%)d3.77(55.21%) 0.000033634 - 1.467889124 Hartree
315 RY(8)O16 s(15.62%)p0.54(8.40%)d4.86(75.98%) 0.000028025 - 1.405098203 Hartree
316 RY(9)O16 s(24.54%)p1.36(33.46%)d1.71(42.00%) 0.000019725 - 1.750925903 Hartree
317 RY(10)O16 s(10.11%)p4.92(49.76%)d3.97(40.13%) 0.000015837 - 1.585416466 Hartree
318 RY(11)O16 s(5.40%)p13.80(74.44%)d3.74(20.16%) 0.000008260 - 1.594226095 Hartree
319 RY(12)O16 s(21.87%)p0.27(5.86%)d3.31(72.27%) 0.000006707 - 1.500057762 Hartree
320 RY(13)O16 s(1.25%)p54.33(67.65%)d24.98(31.10%) 0.000003003 - 2.536345835 Hartree
321 RY(14)O16 s(2.40%)p25.78(61.85%)d14.90(35.75%) 0.000000358 - 6.127515368 Hartree
322 RY(15)O16 s(72.41%)p0.23(16.70%)d0.15(10.88%) 0.000001130 - 4.375958503 Hartree
323 RY(16)O16 s(12.26%)p0.32(3.93%)d6.83(83.80%) 0.000000002 - 37.289093797 Hartree
324 RY(17)O16 s(0.98%)p1.70(1.67%)d98.97(97.35%) 0.000000010 - 11.809813634 Hartree
325 RY(18)O16 s(1.87%)p11.64(21.78%)d40.81(76.35%) 0.000000029 - 6.823559843 Hartree
326 RY(19)O16 s(3.57%)p4.72(16.86%)d22.28(79.57%) 0.000000829 - 3.145110622 Hartree
327 RY(20)O16 s(10.03%)p7.96(79.83%)d1.01(10.13%) 0.000000164 - 6.241974339 Hartree
328 RY(21)O16 s(0.04%)p99.99(4.44%)d99.99(95.52%) 0.000000003 - 9.561220617 Hartree
329 RY(22)O16 s(4.66%)p8.20(38.26%)d12.24(57.08%) 0.000000121 - 6.341328046 Hartree
330 RY(1)H17 s(85.07%)p0.18(14.93%) 0.000000250 - 7.410007644 Hartree
331 RY(2)H17 s(0.13%)p99.99(99.87%) 0.000919385 - 1.547087474 Hartree
332 RY(3)H17 s(61.07%)p0.64(38.93%) 0.000634677 - 1.745738240 Hartree
333 RY(4)H17 s(39.97%)p1.50(60.03%) 0.000490048 - 1.485050930 Hartree
334 RY(5)H17 s(13.85%)p6.22(86.15%) 0.000146123 - 2.127517489 Hartree
335 RY(1)H18 s(97.88%)p0.02(2.12%) 0.000009129 - 2.444187236 Hartree
336 RY(2)H18 s(34.61%)p1.89(65.39%) 0.000875651 - 0.754770094 Hartree
337 RY(3)H18 s(0.51%)p99.99(99.49%) 0.000084441 - 2.212887499 Hartree
338 RY(4)H18 s(39.69%)p1.52(60.31%) 0.000045736 - 1.962366563 Hartree
339 RY(5)H18 s(27.37%)p2.65(72.63%) 0.000030158 - 2.176416036 Hartree
340 RY(1)H19 s(95.96%)p0.04(4.04%) 0.000015672 - 2.054917139 Hartree
341 RY(2)H19 s(23.63%)p3.23(76.37%) 0.000715308 - 0.675497502 Hartree
342 RY(3)H19 s(44.67%)p1.24(55.33%) 0.000077579 - 2.308372152 Hartree
343 RY(4)H19 s(0.06%)p99.99(99.94%) 0.000058665 - 2.299736932 Hartree
344 RY(5)H19 s(35.73%)p1.80(64.27%) 0.000039731 - 1.873632518 Hartree
345 RY(1)H20 s(97.89%)p0.02(2.11%) 0.000006442 - 2.084367818 Hartree
346 RY(2)H20 s(32.43%)p2.08(67.57%) 0.000840107 - 0.793610300 Hartree
347 RY(3)H20 s(5.37%)p17.62(94.63%) 0.000084907 - 2.181261349 Hartree
348 RY(4)H20 s(35.58%)p1.81(64.42%) 0.000045540 - 1.883003428 Hartree
349 RY(5)H20 s(28.79%)p2.47(71.21%) 0.000036363 - 2.278385949 Hartree
350 0.000017589 - 2.036915171 Hartree
351 - ********** Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999984377 - -10.217674291 Hartree
2 CR(1)C2 2 1.999986048 - -10.308488624 Hartree
3 CR(1)C3 3 1.999985567 - -10.252499952 Hartree
4 CR(1)C4 4 1.999985049 - -10.242011706 Hartree
5 CR(1)C5 5 1.999985794 - -10.221512398 Hartree
6 CR(1)C6 6 1.999986510 - -10.244508102 Hartree
7 CR(1)C7 7 1.999985656 - -10.221595853 Hartree
8 CR(1)C8 8 1.999985164 - -10.243417718 Hartree
9 CR(1)C14 9 1.999984679 - -10.362790628 Hartree
10 CR(1)O15 10 1.999994569 - -19.169167695 Hartree
11 CR(1)O16 11 1.999994177 - -19.219762925 Hartree
12 LP(1)O15 12 1.979497093 - -0.616330765 Hartree
13 LP(2)O15 13 1.813590948 - -0.319950577 Hartree
14 LP(1)O16 14 1.969874051 - -0.583155859 Hartree
15 LP(2)O16 15 1.788637437 - -0.382425029 Hartree
16 BD(1)C1-C2 16, 17 1.976503687 - -0.639126433 Hartree
17 BD(1)C1-H18 18, 19 1.937472690 - -0.507030923 Hartree
18 BD(1)C1-H19 20, 21 1.983895021 - -0.517026665 Hartree
19 BD(1)C1-H20 22, 23 1.935853418 - -0.506780301 Hartree
20 BD(1)C2-C3 24, 25 1.975242106 - -0.688458209 Hartree
21 BD(2)C2-C3 26, 27 1.542615326 - -0.314731943 Hartree
22 BD(1)C2-C14 28, 29 1.969504684 - -0.650828580 Hartree
23 BD(1)C3-C4 30, 31 1.973226038 - -0.634755186 Hartree
24 BD(1)C3-C8 32, 33 1.972465010 - -0.634634570 Hartree
25 BD(1)C4-C5 34, 35 1.979452288 - -0.652281741 Hartree
26 BD(2)C4-C5 36, 37 1.642844153 - -0.300788551 Hartree
27 BD(1)C4-H13 38, 39 1.979690889 - -0.531752423 Hartree
28 BD(1)C5-C6 40, 41 1.981531194 - -0.642777027 Hartree
29 BD(1)C5-H12 42, 43 1.979838622 - -0.516711917 Hartree
30 BD(1)C6-C7 44, 45 1.981391436 - -0.642909397 Hartree
31 BD(1)C6-H11 46, 47 1.981083489 - -0.525622583 Hartree
32 BD(1)C7-C8 48, 49 1.981266438 - -0.654594579 Hartree
33 BD(2)C7-C8 50, 51 1.643172118 - -0.301616059 Hartree
34 BD(1)C7-H10 52, 53 1.979546358 - -0.517069205 Hartree
35 BD(1)C8-H9 54, 55 1.978195858 - -0.533694928 Hartree
36 BD(1)C14-O15 56, 57 1.992775948 - -0.885477325 Hartree
37 BD(2)C14-O15 58, 59 1.991506385 - -0.537770320 Hartree
38 BD(1)C14-O16 60, 61 1.995372098 - -0.905767570 Hartree
39 BD(1)O16-H17 62, 63 1.981651994 - -0.741782417 Hartree
40 LV(1)C6 62, 63 0.798588702 - -0.153799149 Hartree
41 BD*(1)C1-C2 0.011515749 - 0.376727533 Hartree
42 BD*(1)C1-H18 0.006533421 - 0.351994389 Hartree
43 BD*(1)C1-H19 0.006830142 - 0.376622441 Hartree
44 BD*(1)C1-H20 0.006870267 - 0.350688035 Hartree
45 BD*(1)C2-C3 0.026680365 - 0.507196229 Hartree
46 BD*(2)C2-C3 0.155458199 - -0.030021352 Hartree
47 BD*(1)C2-C14 0.073868632 - 0.315802087 Hartree
48 BD*(1)C3-C4 0.026933734 - 0.456511426 Hartree
49 BD*(1)C3-C8 0.025227733 - 0.462702932 Hartree
50 BD*(1)C4-C5 0.012432801 - 0.543596886 Hartree
51 BD*(2)C4-C5 0.178727581 - -0.007630646 Hartree
52 BD*(1)C4-H13 0.012772103 - 0.410923387 Hartree
53 BD*(1)C5-C6 0.014572786 - 0.511249582 Hartree
54 BD*(1)C5-H12 0.013957408 - 0.408062630 Hartree
55 BD*(1)C6-C7 0.014450754 - 0.511667440 Hartree
56 BD*(1)C6-H11 0.011659967 - 0.408278089 Hartree
57 BD*(1)C7-C8 0.012235321 - 0.552445972 Hartree
58 BD*(2)C7-C8 0.181582936 - -0.008469446 Hartree
59 BD*(1)C7-H10 0.013882515 - 0.407435849 Hartree
60 BD*(1)C8-H9 0.012258118 - 0.401606634 Hartree
61 BD*(1)C14-O15 0.061956166 - 0.457718949 Hartree
62 BD*(2)C14-O15 0.189058734 - 0.063203139 Hartree
63 BD*(1)C14-O16 0.095318861 - 0.330562596 Hartree
64 BD*(1)O16-H17 0.009607672 - 0.352661685 Hartree
65 RY(1)C1 64 0.003533324 - 0.823951125 Hartree
66 RY(2)C1 65 0.000714100 - 0.749073414 Hartree
67 RY(3)C1 66 0.000540673 - 2.063218397 Hartree
68 RY(4)C1 67 0.000240612 - 0.746020712 Hartree
69 RY(5)C1 68 0.000186304 - 1.175892345 Hartree
70 RY(6)C1 69 0.000145075 - 1.103659059 Hartree
71 RY(7)C1 70 0.000067722 - 1.815043523 Hartree
72 RY(8)C1 71 0.000030487 - 1.612819946 Hartree
73 RY(9)C1 72 0.000028437 - 1.215868989 Hartree
74 RY(10)C1 73 0.000020434 - 1.645592986 Hartree
75 RY(11)C1 74 0.000015059 - 2.477361400 Hartree
76 RY(12)C1 75 0.000009618 - 2.852716010 Hartree
77 RY(13)C1 76 0.000007578 - 1.542753043 Hartree
78 RY(14)C1 77 0.000002792 - 3.174335188 Hartree
79 RY(15)C1 78 0.000001780 - 3.478727327 Hartree
80 RY(16)C1 79 0.000000272 - 3.437445258 Hartree
81 RY(17)C1 80 0.000000711 - 2.128495317 Hartree
82 RY(18)C1 81 0.000000059 - 3.123864075 Hartree
83 RY(19)C1 82 0.000000232 - 13.927725770 Hartree
84 RY(20)C1 83 0.000000007 - 3.324241287 Hartree
85 RY(21)C1 84 0.000000590 - 2.972163442 Hartree
86 RY(22)C1 85 0.000000088 - 7.886112917 Hartree
87 RY(1)C2 86 0.006786060 - 1.112376844 Hartree
88 RY(2)C2 87 0.004918606 - 0.562271512 Hartree
89 RY(3)C2 88 0.001187745 - 1.446018285 Hartree
90 RY(4)C2 89 0.000957182 - 1.390702243 Hartree
91 RY(5)C2 90 0.000692327 - 3.481435743 Hartree
92 RY(6)C2 91 0.000585348 - 2.271628098 Hartree
93 RY(7)C2 92 0.000324626 - 2.336622670 Hartree
94 RY(8)C2 93 0.000227882 - 2.061660680 Hartree
95 RY(9)C2 94 0.000223860 - 5.774163301 Hartree
96 RY(10)C2 95 0.000146103 - 2.647443196 Hartree
97 RY(11)C2 96 0.000110397 - 4.914818222 Hartree
98 RY(12)C2 97 0.000100007 - 2.528553597 Hartree
99 RY(13)C2 98 0.000082412 - 2.289087831 Hartree
100 RY(14)C2 99 0.000068512 - 1.869070014 Hartree
101 RY(15)C2 100 0.000041289 - 2.402647738 Hartree
102 RY(16)C2 101 0.000029987 - 3.194848441 Hartree
103 RY(17)C2 102 0.000013223 - 2.203542388 Hartree
104 RY(18)C2 103 0.000007118 - 3.285841147 Hartree
105 RY(19)C2 104 0.000002347 - 5.310893972 Hartree
106 RY(20)C2 105 0.000001278 - 4.651347279 Hartree
107 RY(21)C2 106 0.000000288 - 2.948358304 Hartree
108 RY(22)C2 107 0.000000772 - 3.611221155 Hartree
109 RY(1)C3 108 0.007259848 - 1.130641209 Hartree
110 RY(2)C3 109 0.005759915 - 1.422789555 Hartree
111 RY(3)C3 110 0.000714835 - 0.899327874 Hartree
112 RY(4)C3 111 0.000536922 - 3.374122753 Hartree
113 RY(5)C3 112 0.000502466 - 2.010948249 Hartree
114 RY(6)C3 113 0.000473301 - 2.972453826 Hartree
115 RY(7)C3 114 0.000435230 - 2.197710606 Hartree
116 RY(8)C3 115 0.000292879 - 3.370657951 Hartree
117 RY(9)C3 116 0.000265859 - 1.158133493 Hartree
118 RY(10)C3 117 0.000177240 - 3.241460311 Hartree
119 RY(11)C3 118 0.000159747 - 3.268747960 Hartree
120 RY(12)C3 119 0.000102906 - 1.154331573 Hartree
121 RY(13)C3 120 0.000081894 - 2.764095942 Hartree
122 RY(14)C3 121 0.000018744 - 3.856103816 Hartree
123 RY(15)C3 122 0.000014523 - 5.994310211 Hartree
124 RY(16)C3 123 0.000009821 - 3.307907992 Hartree
125 RY(17)C3 124 0.000008800 - 2.582948548 Hartree
126 RY(18)C3 125 0.000006379 - 6.476666337 Hartree
127 RY(19)C3 126 0.000000236 - 2.627537398 Hartree
128 RY(20)C3 127 0.000001201 - 4.591325457 Hartree
129 RY(21)C3 128 0.000001038 - 3.100565852 Hartree
130 RY(22)C3 129 0.000001864 - 3.548585725 Hartree
131 RY(1)C4 130 0.005103609 - 1.274100061 Hartree
132 RY(2)C4 131 0.002039790 - 1.292847900 Hartree
133 RY(3)C4 132 0.000922639 - 0.849857242 Hartree
134 RY(4)C4 133 0.000434197 - 1.337248415 Hartree
135 RY(5)C4 134 0.000334985 - 2.070621904 Hartree
136 RY(6)C4 135 0.000264003 - 3.072411808 Hartree
137 RY(7)C4 136 0.000151811 - 3.021255696 Hartree
138 RY(8)C4 137 0.000104266 - 2.198511569 Hartree
139 RY(9)C4 138 0.000060548 - 2.135353515 Hartree
140 RY(10)C4 139 0.000035322 - 1.418236971 Hartree
141 RY(11)C4 140 0.000032232 - 1.275457056 Hartree
142 RY(12)C4 141 0.000023238 - 1.446104610 Hartree
143 RY(13)C4 142 0.000012845 - 2.748569777 Hartree
144 RY(14)C4 143 0.000008179 - 3.755231654 Hartree
145 RY(15)C4 144 0.000004189 - 1.649502094 Hartree
146 RY(16)C4 145 0.000002503 - 3.752280502 Hartree
147 RY(17)C4 146 0.000001290 - 1.526612152 Hartree
148 RY(18)C4 147 0.000000212 - 3.016482149 Hartree
149 RY(19)C4 148 0.000000064 - 3.308479647 Hartree
150 RY(20)C4 149 0.000000142 - 14.885579621 Hartree
151 RY(21)C4 150 0.000000491 - 5.836988425 Hartree
152 RY(1)C5 151 0.005847543 - 1.288421704 Hartree
153 RY(2)C5 152 0.001635277 - 1.340602027 Hartree
154 RY(3)C5 153 0.000537839 - 0.529766865 Hartree
155 RY(4)C5 154 0.000433514 - 2.219672932 Hartree
156 RY(5)C5 155 0.000289699 - 2.497862853 Hartree
157 RY(6)C5 156 0.000217159 - 2.388178878 Hartree
158 RY(7)C5 157 0.000118487 - 2.539387556 Hartree
159 RY(8)C5 158 0.000044778 - 1.489290069 Hartree
160 RY(9)C5 159 0.000023469 - 1.397148797 Hartree
161 RY(10)C5 160 0.000014414 - 2.624079742 Hartree
162 RY(11)C5 161 0.000006005 - 2.324948152 Hartree
163 RY(12)C5 162 0.000006931 - 4.421253719 Hartree
164 RY(13)C5 163 0.000004050 - 3.112764557 Hartree
165 RY(14)C5 164 0.000001280 - 1.357011902 Hartree
166 RY(15)C5 165 0.000002007 - 3.040709871 Hartree
167 RY(16)C5 166 0.000000027 - 2.810073573 Hartree
168 RY(17)C5 167 0.000000264 - 5.218651039 Hartree
169 RY(18)C5 168 0.000000181 - 3.796026439 Hartree
170 RY(19)C5 169 0.000000742 - 6.650522575 Hartree
171 RY(20)C5 170 0.000000983 - 6.022801032 Hartree
172 RY(21)C5 171 0.000000002 - 3.056010597 Hartree
173 RY(22)C5 172 0.000000382 - 2.806669338 Hartree
174 RY(1)C6 173 0.005494086 - 1.301101228 Hartree
175 RY(2)C6 174 0.001404946 - 1.310680064 Hartree
176 RY(3)C6 175 0.000401416 - 2.189955630 Hartree
177 RY(4)C6 176 0.000380311 - 2.284461775 Hartree
178 RY(5)C6 177 0.000326644 - 2.337630607 Hartree
179 RY(6)C6 178 0.000303694 - 0.525065280 Hartree
180 RY(7)C6 179 0.000110714 - 2.489562405 Hartree
181 RY(8)C6 180 0.000033835 - 2.427850014 Hartree
182 RY(9)C6 181 0.000019254 - 2.856106468 Hartree
183 RY(10)C6 182 0.000012114 - 2.808034768 Hartree
184 RY(11)C6 183 0.000005657 - 3.167396532 Hartree
185 RY(12)C6 184 0.000004556 - 1.687197541 Hartree
186 RY(13)C6 185 0.000002643 - 3.039696534 Hartree
187 RY(14)C6 186 0.000001647 - 1.365483076 Hartree
188 RY(15)C6 187 0.000001209 - 1.780082622 Hartree
189 RY(16)C6 188 0.000000023 - 2.793520193 Hartree
190 RY(17)C6 189 0.000000063 - 17.362445448 Hartree
191 RY(18)C6 190 0.000000189 - 1.620641872 Hartree
192 RY(19)C6 191 0.000000001 - 3.237277001 Hartree
193 RY(20)C6 192 0.000000247 - 2.092533563 Hartree
194 RY(21)C6 193 0.000000419 - 1.628994852 Hartree
195 RY(22)C6 194 0.000000650 - 3.179705447 Hartree
196 RY(1)C7 195 0.005813858 - 1.295267044 Hartree
197 RY(2)C7 196 0.001817816 - 1.378474729 Hartree
198 RY(3)C7 197 0.000564591 - 0.509571699 Hartree
199 RY(4)C7 198 0.000516625 - 2.304795538 Hartree
200 RY(5)C7 199 0.000296080 - 2.402196041 Hartree
201 RY(6)C7 200 0.000214395 - 2.444662570 Hartree
202 RY(7)C7 201 0.000105688 - 2.792018802 Hartree
203 RY(8)C7 202 0.000052456 - 2.099889006 Hartree
204 RY(9)C7 203 0.000042239 - 0.993814486 Hartree
205 RY(10)C7 204 0.000025989 - 1.945979981 Hartree
206 RY(11)C7 205 0.000014304 - 3.107728563 Hartree
207 RY(12)C7 206 0.000007365 - 2.661591852 Hartree
208 RY(13)C7 207 0.000005156 - 3.120835270 Hartree
209 RY(14)C7 208 0.000003379 - 4.345854690 Hartree
210 RY(15)C7 209 0.000002077 - 3.080869910 Hartree
211 RY(16)C7 210 0.000002547 - 2.752588563 Hartree
212 RY(17)C7 211 0.000000023 - 2.132378301 Hartree
213 RY(18)C7 212 0.000000080 - 2.567662787 Hartree
214 RY(19)C7 213 0.000000001 - 2.892439531 Hartree
215 RY(20)C7 214 0.000000613 - 13.439869069 Hartree
216 RY(21)C7 215 0.000001542 - 2.369546217 Hartree
217 RY(22)C7 216 0.000000144 - 3.937697952 Hartree
218 RY(1)C8 217 0.004748005 - 1.299163715 Hartree
219 RY(2)C8 218 0.001495259 - 1.367708264 Hartree
220 RY(3)C8 219 0.001216837 - 0.511687863 Hartree
221 RY(4)C8 220 0.000605750 - 1.593287580 Hartree
222 RY(5)C8 221 0.000562802 - 2.474031807 Hartree
223 RY(6)C8 222 0.000266310 - 3.012241228 Hartree
224 RY(7)C8 223 0.000191626 - 1.980011109 Hartree
225 RY(8)C8 224 0.000173679 - 2.796223865 Hartree
226 RY(9)C8 225 0.000086757 - 3.317665935 Hartree
227 RY(10)C8 226 0.000061237 - 1.514127198 Hartree
228 RY(11)C8 227 0.000060084 - 7.750794156 Hartree
229 RY(12)C8 228 0.000028657 - 1.673037033 Hartree
230 RY(13)C8 229 0.000018561 - 3.167247586 Hartree
231 RY(14)C8 230 0.000014113 - 2.561198560 Hartree
232 RY(15)C8 231 0.000009586 - 3.377560211 Hartree
233 RY(16)C8 232 0.000005051 - 4.012781449 Hartree
234 RY(17)C8 233 0.000003362 - 2.635194490 Hartree
235 RY(18)C8 234 0.000001622 - 3.464531440 Hartree
236 RY(19)C8 235 0.000002051 - 3.267552750 Hartree
237 RY(20)C8 236 0.000000533 - 2.987062723 Hartree
238 RY(21)C8 237 0.000000181 - 3.031448753 Hartree
239 RY(22)C8 238 0.000000847 - 3.804227476 Hartree
240 RY(1)H9 239 0.000606548 - 0.841767190 Hartree
241 RY(2)H9 240 0.000276005 - 2.664108714 Hartree
242 RY(3)H9 241 0.000119409 - 1.779687179 Hartree
243 RY(4)H9 242 0.000066323 - 2.175029577 Hartree
244 RY(5)H9 243 0.000031282 - 2.229367331 Hartree
245 RY(1)H10 244 0.000942866 - 0.909452437 Hartree
246 RY(2)H10 245 0.000202034 - 2.461322931 Hartree
247 RY(3)H10 246 0.000099182 - 1.785732239 Hartree
248 RY(4)H10 247 0.000042528 - 2.182235680 Hartree
249 RY(5)H10 248 0.000020720 - 2.242509695 Hartree
250 RY(1)H11 249 0.000532973 - 1.429562584 Hartree
251 RY(2)H11 250 0.000133217 - 2.075274768 Hartree
252 RY(3)H11 251 0.000072206 - 1.763904582 Hartree
253 RY(4)H11 252 0.000034489 - 2.159889365 Hartree
254 RY(5)H11 253 0.000023923 - 2.208458133 Hartree
255 RY(1)H12 254 0.000993492 - 0.875318118 Hartree
256 RY(2)H12 255 0.000186566 - 2.399052849 Hartree
257 RY(3)H12 256 0.000098438 - 1.784627347 Hartree
258 RY(4)H12 257 0.000046714 - 2.173983093 Hartree
259 RY(5)H12 258 0.000029727 - 2.274711526 Hartree
260 RY(1)H13 259 0.001077703 - 0.975522741 Hartree
261 RY(2)H13 260 0.000290240 - 2.645135331 Hartree
262 RY(3)H13 261 0.000105099 - 1.781794211 Hartree
263 RY(4)H13 262 0.000044840 - 2.166938223 Hartree
264 RY(5)H13 263 0.000034189 - 2.233512588 Hartree
265 RY(1)C14 264 0.015901980 - 1.045251416 Hartree
266 RY(2)C14 265 0.006111598 - 1.861953607 Hartree
267 RY(3)C14 266 0.003708583 - 1.080536848 Hartree
268 RY(4)C14 267 0.003460013 - 1.688426730 Hartree
269 RY(5)C14 268 0.002524868 - 1.669718546 Hartree
270 RY(6)C14 269 0.000960764 - 2.451261888 Hartree
271 RY(7)C14 270 0.000459357 - 1.809575275 Hartree
272 RY(8)C14 271 0.000172466 - 4.642389971 Hartree
273 RY(9)C14 272 0.000158032 - 1.619420855 Hartree
274 RY(10)C14 273 0.000100085 - 3.300736201 Hartree
275 RY(11)C14 274 0.000041461 - 1.799020995 Hartree
276 RY(12)C14 275 0.000026481 - 2.649357856 Hartree
277 RY(13)C14 276 0.000022846 - 1.645014882 Hartree
278 RY(14)C14 277 0.000019917 - 4.803158198 Hartree
279 RY(15)C14 278 0.000011369 - 2.441453701 Hartree
280 RY(16)C14 279 0.000008563 - 5.899769396 Hartree
281 RY(17)C14 280 0.000007010 - 3.013650970 Hartree
282 RY(18)C14 281 0.000003374 - 4.258579071 Hartree
283 RY(19)C14 282 0.000000824 - 1.538190995 Hartree
284 RY(20)C14 283 0.000001788 - 2.134594081 Hartree
285 RY(21)C14 284 0.000000227 - 2.699488573 Hartree
286 RY(22)C14 285 0.000000406 - 2.681892699 Hartree
287 RY(1)O15 286 0.003370055 - 0.762584878 Hartree
288 RY(2)O15 287 0.000716039 - 0.696710861 Hartree
289 RY(3)O15 288 0.000274271 - 0.900812712 Hartree
290 RY(4)O15 289 0.000142100 - 1.318360784 Hartree
291 RY(5)O15 290 0.000068585 - 2.354728111 Hartree
292 RY(6)O15 291 0.000042786 - 1.932480560 Hartree
293 RY(7)O15 292 0.000038456 - 1.584701526 Hartree
294 RY(8)O15 293 0.000024329 - 2.162046822 Hartree
295 RY(9)O15 294 0.000012948 - 1.560542013 Hartree
296 RY(10)O15 295 0.000010598 - 1.910882608 Hartree
297 RY(11)O15 296 0.000006679 - 1.956473258 Hartree
298 RY(12)O15 297 0.000005131 - 1.695437600 Hartree
299 RY(13)O15 298 0.000001683 - 5.867383757 Hartree
300 RY(14)O15 299 0.000000028 - 26.830370710 Hartree
301 RY(15)O15 300 0.000000003 - 11.989921803 Hartree
302 RY(16)O15 301 0.000000077 - 6.575747864 Hartree
303 RY(17)O15 302 0.000000517 - 5.995821231 Hartree
304 RY(18)O15 303 0.000000345 - 4.420118252 Hartree
305 RY(19)O15 304 0.000000005 - 6.213014487 Hartree
306 RY(20)O15 305 0.000000035 - 12.709462896 Hartree
307 RY(21)O15 306 0.000000249 - 12.109229928 Hartree
308 RY(22)O15 307 0.000000109 - 6.027723182 Hartree
309 RY(1)O16 308 0.002424568 - 0.829029100 Hartree
310 RY(2)O16 309 0.001288809 - 0.495066472 Hartree
311 RY(3)O16 310 0.000433831 - 1.368627051 Hartree
312 RY(4)O16 311 0.000242365 - 1.184793072 Hartree
313 RY(5)O16 312 0.000106957 - 2.141720431 Hartree
314 RY(6)O16 313 0.000033634 - 1.467889124 Hartree
315 RY(7)O16 314 0.000028025 - 1.405098203 Hartree
316 RY(8)O16 315 0.000019725 - 1.750925903 Hartree
317 RY(9)O16 316 0.000015837 - 1.585416466 Hartree
318 RY(10)O16 317 0.000008260 - 1.594226095 Hartree
319 RY(11)O16 318 0.000006707 - 1.500057762 Hartree
320 RY(12)O16 319 0.000003003 - 2.536345835 Hartree
321 RY(13)O16 320 0.000000358 - 6.127515368 Hartree
322 RY(14)O16 321 0.000001130 - 4.375958503 Hartree
323 RY(15)O16 322 0.000000002 - 37.289093797 Hartree
324 RY(16)O16 323 0.000000010 - 11.809813634 Hartree
325 RY(17)O16 324 0.000000029 - 6.823559843 Hartree
326 RY(18)O16 325 0.000000829 - 3.145110622 Hartree
327 RY(19)O16 326 0.000000164 - 6.241974339 Hartree
328 RY(20)O16 327 0.000000003 - 9.561220617 Hartree
329 RY(21)O16 328 0.000000121 - 6.341328046 Hartree
330 RY(22)O16 329 0.000000250 - 7.410007644 Hartree
331 RY(1)H17 330 0.000919385 - 1.547087474 Hartree
332 RY(2)H17 331 0.000634677 - 1.745738240 Hartree
333 RY(3)H17 332 0.000490048 - 1.485050930 Hartree
334 RY(4)H17 333 0.000146123 - 2.127517489 Hartree
335 RY(5)H17 334 0.000009129 - 2.444187236 Hartree
336 RY(1)H18 335 0.000875651 - 0.754770094 Hartree
337 RY(2)H18 336 0.000084441 - 2.212887499 Hartree
338 RY(3)H18 337 0.000045736 - 1.962366563 Hartree
339 RY(4)H18 338 0.000030158 - 2.176416036 Hartree
340 RY(5)H18 339 0.000015672 - 2.054917139 Hartree
341 RY(1)H19 340 0.000715308 - 0.675497502 Hartree
342 RY(2)H19 341 0.000077579 - 2.308372152 Hartree
343 RY(3)H19 342 0.000058665 - 2.299736932 Hartree
344 RY(4)H19 343 0.000039731 - 1.873632518 Hartree
345 RY(5)H19 344 0.000006442 - 2.084367818 Hartree
346 RY(1)H20 345 0.000840107 - 0.793610300 Hartree
347 RY(2)H20 346 0.000084907 - 2.181261349 Hartree
348 RY(3)H20 347 0.000045540 - 1.883003428 Hartree
349 RY(4)H20 348 0.000036363 - 2.278385949 Hartree
350 RY(5)H20 349 0.000017589 - 2.036915171 Hartree
351 349 - ********** Hartree

Quote

MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT.