WebMO Job Summary

611625: PPh3, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C18H15P
Symmetry C3
Basis 6-31G(d)
RB3LYP Energy -1036.29823634 Hartree
Dipole Moment 1.4162 Debye
Server batch (624905)
CPU time 204.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.3497013 0.01166477977
b 0.3497013 0.01166477977
c 0.2081331 0.00694257292

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -77.08095 Ha
2 - 2 - -10.19438 Ha
3 - 2 - -10.19438 Ha
4 - 2 - -10.19438 Ha
5 - 2 - -10.19147 Ha
6 - 2 - -10.19147 Ha
7 - 2 - -10.19147 Ha
8 - 2 - -10.19116 Ha
9 - 2 - -10.19116 Ha
10 - 2 - -10.19116 Ha
11 - 2 - -10.19031 Ha
12 - 2 - -10.19031 Ha
13 - 2 - -10.19031 Ha
14 - 2 - -10.19007 Ha
15 - 2 - -10.19007 Ha
16 - 2 - -10.19007 Ha
17 - 2 - -10.1896 Ha
18 - 2 - -10.1896 Ha
19 - 2 - -10.1896 Ha
20 - 2 - -6.5483 Ha
21 - 2 - -4.71089 Ha
22 - 2 - -4.71089 Ha
23 - 2 - -4.70587 Ha
24 - 2 - -0.85565 Ha
25 - 2 - -0.84846 Ha
26 - 2 - -0.84846 Ha
27 - 2 - -0.7668 Ha
28 - 2 - -0.74365 Ha
29 - 2 - -0.74365 Ha
30 - 2 - -0.7433 Ha
31 - 2 - -0.73823 Ha
32 - 2 - -0.73823 Ha
33 - 2 - -0.64444 Ha
34 - 2 - -0.60343 Ha
35 - 2 - -0.60307 Ha
36 - 2 - -0.60307 Ha
37 - 2 - -0.59207 Ha
38 - 2 - -0.59207 Ha
39 - 2 - -0.55448 Ha
40 - 2 - -0.51437 Ha
41 - 2 - -0.51437 Ha
42 - 2 - -0.49297 Ha
43 - 2 - -0.45441 Ha
44 - 2 - -0.45441 Ha
45 - 2 - -0.44779 Ha
46 - 2 - -0.44344 Ha
47 - 2 - -0.44344 Ha
48 - 2 - -0.44069 Ha
49 - 2 - -0.41946 Ha
50 - 2 - -0.41868 Ha
51 - 2 - -0.41868 Ha
52 - 2 - -0.40384 Ha
53 - 2 - -0.40384 Ha
54 - 2 - -0.3684 Ha
55 - 2 - -0.36352 Ha
56 - 2 - -0.36352 Ha
57 - 2 - -0.359 Ha
58 - 2 - -0.34252 Ha
59 - 2 - -0.34252 Ha
60 - 2 - -0.34226 Ha
61 - 2 - -0.31888 Ha
62 - 2 - -0.31888 Ha
63 - 2 - -0.26767 Ha
64 - 2 - -0.2545 Ha
65 - 2 - -0.2545 Ha
66 - 2 - -0.25242 Ha
67 - 2 - -0.24704 Ha
68 - 2 - -0.24704 Ha
69 - 2 - -0.21143 Ha
70 - 0 - -0.01881 Ha
71 - 0 - -0.01881 Ha
72 - 0 - -0.0083 Ha
73 - 0 - 0.00175 Ha
74 - 0 - 0.00427 Ha
75 - 0 - 0.00427 Ha
76 - 0 - 0.06899 Ha
77 - 0 - 0.06899 Ha
78 - 0 - 0.09498 Ha
79 - 0 - 0.11043 Ha
80 - 0 - 0.11043 Ha
81 - 0 - 0.13898 Ha
82 - 0 - 0.1453 Ha
83 - 0 - 0.1453 Ha
84 - 0 - 0.15173 Ha
85 - 0 - 0.15566 Ha
86 - 0 - 0.15566 Ha
87 - 0 - 0.15893 Ha
88 - 0 - 0.16857 Ha
89 - 0 - 0.16857 Ha
90 - 0 - 0.17268 Ha
91 - 0 - 0.18523 Ha
92 - 0 - 0.19015 Ha
93 - 0 - 0.19015 Ha
94 - 0 - 0.20262 Ha
95 - 0 - 0.20555 Ha
96 - 0 - 0.20555 Ha
97 - 0 - 0.24808 Ha
98 - 0 - 0.28669 Ha
99 - 0 - 0.28669 Ha
100 - 0 - 0.29538 Ha
101 - 0 - 0.29805 Ha
102 - 0 - 0.29805 Ha
103 - 0 - 0.30398 Ha
104 - 0 - 0.30856 Ha
105 - 0 - 0.30856 Ha
106 - 0 - 0.32393 Ha
107 - 0 - 0.33121 Ha
108 - 0 - 0.33121 Ha
109 - 0 - 0.39 Ha
110 - 0 - 0.39728 Ha
111 - 0 - 0.39728 Ha
112 - 0 - 0.4292 Ha
113 - 0 - 0.46349 Ha
114 - 0 - 0.46349 Ha
115 - 0 - 0.48589 Ha
116 - 0 - 0.52698 Ha
117 - 0 - 0.52698 Ha
118 - 0 - 0.53381 Ha
119 - 0 - 0.54008 Ha
120 - 0 - 0.54008 Ha
121 - 0 - 0.55408 Ha
122 - 0 - 0.55792 Ha
123 - 0 - 0.55798 Ha
124 - 0 - 0.55798 Ha
125 - 0 - 0.57263 Ha
126 - 0 - 0.57263 Ha
127 - 0 - 0.57571 Ha
128 - 0 - 0.57951 Ha
129 - 0 - 0.57951 Ha
130 - 0 - 0.59272 Ha
131 - 0 - 0.5992 Ha
132 - 0 - 0.5992 Ha
133 - 0 - 0.5994 Ha
134 - 0 - 0.60639 Ha
135 - 0 - 0.60774 Ha
136 - 0 - 0.60774 Ha
137 - 0 - 0.61192 Ha
138 - 0 - 0.61192 Ha
139 - 0 - 0.61404 Ha
140 - 0 - 0.61983 Ha
141 - 0 - 0.61983 Ha
142 - 0 - 0.6323 Ha
143 - 0 - 0.64638 Ha
144 - 0 - 0.65455 Ha
145 - 0 - 0.65455 Ha
146 - 0 - 0.65509 Ha
147 - 0 - 0.70776 Ha
148 - 0 - 0.70776 Ha
149 - 0 - 0.73378 Ha
150 - 0 - 0.73378 Ha
151 - 0 - 0.73672 Ha
152 - 0 - 0.79553 Ha
153 - 0 - 0.79572 Ha
154 - 0 - 0.79572 Ha
155 - 0 - 0.83104 Ha
156 - 0 - 0.83104 Ha
157 - 0 - 0.83836 Ha
158 - 0 - 0.84334 Ha
159 - 0 - 0.84347 Ha
160 - 0 - 0.84347 Ha
161 - 0 - 0.84573 Ha
162 - 0 - 0.84674 Ha
163 - 0 - 0.84674 Ha
164 - 0 - 0.86105 Ha
165 - 0 - 0.86521 Ha
166 - 0 - 0.86521 Ha
167 - 0 - 0.87751 Ha
168 - 0 - 0.87751 Ha
169 - 0 - 0.9033 Ha
170 - 0 - 0.9033 Ha
171 - 0 - 0.90758 Ha
172 - 0 - 0.92134 Ha
173 - 0 - 0.93034 Ha
174 - 0 - 0.93034 Ha
175 - 0 - 0.95106 Ha
176 - 0 - 0.95106 Ha
177 - 0 - 0.95138 Ha
178 - 0 - 0.98107 Ha
179 - 0 - 0.98107 Ha
180 - 0 - 1.00169 Ha
181 - 0 - 1.00884 Ha
182 - 0 - 1.00884 Ha
183 - 0 - 1.05597 Ha
184 - 0 - 1.0576 Ha
185 - 0 - 1.0576 Ha
186 - 0 - 1.10293 Ha
187 - 0 - 1.11815 Ha
188 - 0 - 1.11815 Ha
189 - 0 - 1.12362 Ha
190 - 0 - 1.14777 Ha
191 - 0 - 1.14777 Ha
192 - 0 - 1.16602 Ha
193 - 0 - 1.17671 Ha
194 - 0 - 1.17671 Ha
195 - 0 - 1.19926 Ha
196 - 0 - 1.24746 Ha
197 - 0 - 1.2537 Ha
198 - 0 - 1.2537 Ha
199 - 0 - 1.27294 Ha
200 - 0 - 1.29407 Ha
201 - 0 - 1.29407 Ha
202 - 0 - 1.30786 Ha
203 - 0 - 1.34161 Ha
204 - 0 - 1.34161 Ha
205 - 0 - 1.39933 Ha
206 - 0 - 1.42021 Ha
207 - 0 - 1.42101 Ha
208 - 0 - 1.42101 Ha
209 - 0 - 1.45728 Ha
210 - 0 - 1.45728 Ha
211 - 0 - 1.4642 Ha
212 - 0 - 1.48372 Ha
213 - 0 - 1.48372 Ha
214 - 0 - 1.48666 Ha
215 - 0 - 1.49609 Ha
216 - 0 - 1.49609 Ha
217 - 0 - 1.51001 Ha
218 - 0 - 1.51342 Ha
219 - 0 - 1.51342 Ha
220 - 0 - 1.51493 Ha
221 - 0 - 1.52274 Ha
222 - 0 - 1.52274 Ha
223 - 0 - 1.55249 Ha
224 - 0 - 1.59098 Ha
225 - 0 - 1.59098 Ha
226 - 0 - 1.77026 Ha
227 - 0 - 1.77026 Ha
228 - 0 - 1.79167 Ha
229 - 0 - 1.80402 Ha
230 - 0 - 1.82215 Ha
231 - 0 - 1.82215 Ha
232 - 0 - 1.8241 Ha
233 - 0 - 1.85989 Ha
234 - 0 - 1.85989 Ha
235 - 0 - 1.8955 Ha
236 - 0 - 1.91146 Ha
237 - 0 - 1.91146 Ha
238 - 0 - 1.9755 Ha
239 - 0 - 1.98183 Ha
240 - 0 - 1.98183 Ha
241 - 0 - 1.98356 Ha
242 - 0 - 1.99648 Ha
243 - 0 - 1.99648 Ha
244 - 0 - 2.07019 Ha
245 - 0 - 2.07139 Ha
246 - 0 - 2.07139 Ha
247 - 0 - 2.08771 Ha
248 - 0 - 2.105 Ha
249 - 0 - 2.105 Ha
250 - 0 - 2.13954 Ha
251 - 0 - 2.14846 Ha
252 - 0 - 2.14846 Ha
253 - 0 - 2.15317 Ha
254 - 0 - 2.15317 Ha
255 - 0 - 2.15526 Ha
256 - 0 - 2.16106 Ha
257 - 0 - 2.16925 Ha
258 - 0 - 2.16925 Ha
259 - 0 - 2.17214 Ha
260 - 0 - 2.17214 Ha
261 - 0 - 2.17437 Ha
262 - 0 - 2.29569 Ha
263 - 0 - 2.29569 Ha
264 - 0 - 2.29613 Ha
265 - 0 - 2.31118 Ha
266 - 0 - 2.31118 Ha
267 - 0 - 2.31449 Ha
268 - 0 - 2.33413 Ha
269 - 0 - 2.33413 Ha
270 - 0 - 2.33651 Ha
271 - 0 - 2.53612 Ha
272 - 0 - 2.55185 Ha
273 - 0 - 2.55185 Ha
274 - 0 - 2.57405 Ha
275 - 0 - 2.58223 Ha
276 - 0 - 2.58223 Ha
277 - 0 - 2.64802 Ha
278 - 0 - 2.64819 Ha
279 - 0 - 2.64819 Ha
280 - 0 - 2.65892 Ha
281 - 0 - 2.67745 Ha
282 - 0 - 2.67745 Ha
283 - 0 - 2.69966 Ha
284 - 0 - 2.7064 Ha
285 - 0 - 2.7064 Ha
286 - 0 - 2.74151 Ha
287 - 0 - 2.74151 Ha
288 - 0 - 2.74237 Ha
289 - 0 - 2.75553 Ha
290 - 0 - 2.76688 Ha
291 - 0 - 2.76688 Ha
292 - 0 - 2.76968 Ha
293 - 0 - 2.80643 Ha
294 - 0 - 2.80643 Ha
295 - 0 - 3.02245 Ha
296 - 0 - 3.03978 Ha
297 - 0 - 3.03978 Ha
298 - 0 - 3.34532 Ha
299 - 0 - 3.38824 Ha
300 - 0 - 3.38824 Ha
301 - 0 - 3.62327 Ha
302 - 0 - 4.09192 Ha
303 - 0 - 4.09192 Ha
304 - 0 - 4.09679 Ha
305 - 0 - 4.11557 Ha
306 - 0 - 4.11557 Ha
307 - 0 - 4.12582 Ha
308 - 0 - 4.19179 Ha
309 - 0 - 4.19179 Ha
310 - 0 - 4.23457 Ha
311 - 0 - 4.32851 Ha
312 - 0 - 4.32851 Ha
313 - 0 - 4.35133 Ha
314 - 0 - 4.38246 Ha
315 - 0 - 4.38261 Ha
316 - 0 - 4.38261 Ha
317 - 0 - 4.66945 Ha
318 - 0 - 4.6757 Ha
319 - 0 - 4.6757 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 P 0.90147  
2 C -0.36236  
3 C -0.21781  
4 C -0.23201  
5 C -0.22836  
6 C -0.23095  
7 C -0.22655  
8 H 0.24516  
9 H 0.23713  
10 H 0.23640  
11 H 0.23766  
12 H 0.24121  
13 C -0.36236  
14 C -0.22655  
15 C -0.23095  
16 C -0.22836  
17 C -0.23201  
18 C -0.21781  
19 H 0.24121  
20 H 0.23766  
21 H 0.23640  
22 H 0.23713  
23 H 0.24516  
24 C -0.36236  
25 C -0.21781  
26 C -0.23201  
27 C -0.22836  
28 C -0.23095  
29 C -0.22655  
30 H 0.24516  
31 H 0.23713  
32 H 0.23640  
33 H 0.23766  
34 H 0.24121  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 P1 Cor(1S) 1.999999045 - -76.055482681 Hartree
2 P1 Cor(2S) 1.998904376 - -7.371284327 Hartree
3 P1 Val(3S) 1.387136008 - -0.420463620 Hartree
4 P1 Ryd(4S) 0.002583429 - 0.915475006 Hartree
5 P1 Ryd(5S) 0.000012211 - 3.491969717 Hartree
6 P1 Cor(2p) 1.999822318 - -4.702841963 Hartree
7 P1 Val(3p) 0.650558218 - -0.033480893 Hartree
8 P1 Ryd(4p) 0.003584152 - 0.505187419 Hartree
9 P1 Cor(2p) 1.999822318 - -4.702841963 Hartree
10 P1 Val(3p) 0.650558218 - -0.033480893 Hartree
11 P1 Ryd(4p) 0.003584152 - 0.505187419 Hartree
12 P1 Cor(2p) 1.999874212 - -4.700068902 Hartree
13 P1 Val(3p) 1.369845655 - -0.103637818 Hartree
14 P1 Ryd(4p) 0.005896218 - 0.428006662 Hartree
15 P1 Ryd(3d) 0.006092428 - 1.123960909 Hartree
16 P1 Ryd(3d) 0.006166613 - 1.084004095 Hartree
17 P1 Ryd(3d) 0.006166613 - 1.084004095 Hartree
18 P1 Ryd(3d) 0.006092428 - 1.123960909 Hartree
19 P1 Ryd(3d) 0.001827710 - 1.066879059 Hartree
20 C2 Cor(1S) 1.998934971 - -10.051099890 Hartree
21 C2 Val(2S) 0.982545405 - -0.205255863 Hartree
22 C2 Ryd(3S) 0.002706201 - 1.143036204 Hartree
23 C2 Ryd(4S) 0.000048200 - 4.317433467 Hartree
24 C2 Val(2p) 1.064303031 - -0.093437307 Hartree
25 C2 Ryd(3p) 0.002992828 - 0.786700923 Hartree
26 C2 Val(2p) 1.197946817 - -0.128095552 Hartree
27 C2 Ryd(3p) 0.009710878 - 1.086058349 Hartree
28 C2 Val(2p) 1.095395541 - -0.089389660 Hartree
29 C2 Ryd(3p) 0.004622444 - 0.872811643 Hartree
30 C2 Ryd(3d) 0.000472670 - 2.120570318 Hartree
31 C2 Ryd(3d) 0.000438619 - 2.307723293 Hartree
32 C2 Ryd(3d) 0.000941590 - 2.204038819 Hartree
33 C2 Ryd(3d) 0.000688411 - 2.092802209 Hartree
34 C2 Ryd(3d) 0.000611267 - 2.083462668 Hartree
35 C3 Cor(1S) 1.999016294 - -10.039641921 Hartree
36 C3 Val(2S) 0.952822019 - -0.161523285 Hartree
37 C3 Ryd(3S) 0.000747988 - 1.172531458 Hartree
38 C3 Ryd(4S) 0.000040588 - 4.067821064 Hartree
39 C3 Val(2p) 1.045977973 - -0.082737452 Hartree
40 C3 Ryd(3p) 0.002494843 - 0.758452934 Hartree
41 C3 Val(2p) 1.066186711 - -0.040381731 Hartree
42 C3 Ryd(3p) 0.004299597 - 0.761420964 Hartree
43 C3 Val(2p) 1.138708514 - -0.068366208 Hartree
44 C3 Ryd(3p) 0.004739544 - 0.971788450 Hartree
45 C3 Ryd(3d) 0.000513824 - 2.160653737 Hartree
46 C3 Ryd(3d) 0.000614803 - 2.167864656 Hartree
47 C3 Ryd(3d) 0.000615291 - 2.262015264 Hartree
48 C3 Ryd(3d) 0.000491876 - 2.248204300 Hartree
49 C3 Ryd(3d) 0.000538880 - 2.019204126 Hartree
50 C4 Cor(1S) 1.999088456 - -10.042715891 Hartree
51 C4 Val(2S) 0.961398346 - -0.166283271 Hartree
52 C4 Ryd(3S) 0.000593509 - 1.240286872 Hartree
53 C4 Ryd(4S) 0.000031842 - 3.976984477 Hartree
54 C4 Val(2p) 1.061288693 - -0.080826566 Hartree
55 C4 Ryd(3p) 0.002228215 - 0.775661344 Hartree
56 C4 Val(2p) 1.124841948 - -0.045117099 Hartree
57 C4 Ryd(3p) 0.004722554 - 0.900063029 Hartree
58 C4 Val(2p) 1.071534563 - -0.056988775 Hartree
59 C4 Ryd(3p) 0.003503689 - 0.767556689 Hartree
60 C4 Ryd(3d) 0.000664052 - 2.068571398 Hartree
61 C4 Ryd(3d) 0.000506963 - 2.246070154 Hartree
62 C4 Ryd(3d) 0.000628212 - 2.254538956 Hartree
63 C4 Ryd(3d) 0.000449583 - 2.153565562 Hartree
64 C4 Ryd(3d) 0.000531571 - 2.080888855 Hartree
65 C5 Cor(1S) 1.999092600 - -10.044288990 Hartree
66 C5 Val(2S) 0.963973286 - -0.169022042 Hartree
67 C5 Ryd(3S) 0.000559066 - 1.215406756 Hartree
68 C5 Ryd(4S) 0.000038086 - 3.994482884 Hartree
69 C5 Val(2p) 1.017955308 - -0.075082419 Hartree
70 C5 Ryd(3p) 0.002103161 - 0.649850475 Hartree
71 C5 Val(2p) 1.174091285 - -0.053569459 Hartree
72 C5 Ryd(3p) 0.004834958 - 1.058120866 Hartree
73 C5 Val(2p) 1.059557670 - -0.056390163 Hartree
74 C5 Ryd(3p) 0.003373103 - 0.732112557 Hartree
75 C5 Ryd(3d) 0.000426496 - 2.076853519 Hartree
76 C5 Ryd(3d) 0.000409719 - 2.307517451 Hartree
77 C5 Ryd(3d) 0.000675974 - 2.192875708 Hartree
78 C5 Ryd(3d) 0.000715253 - 2.121483016 Hartree
79 C5 Ryd(3d) 0.000558941 - 2.089305993 Hartree
80 C6 Cor(1S) 1.999088531 - -10.042856107 Hartree
81 C6 Val(2S) 0.961442431 - -0.166230844 Hartree
82 C6 Ryd(3S) 0.000596316 - 1.251609285 Hartree
83 C6 Ryd(4S) 0.000033296 - 3.975113538 Hartree
84 C6 Val(2p) 1.057444729 - -0.079678663 Hartree
85 C6 Ryd(3p) 0.002299244 - 0.768176508 Hartree
86 C6 Val(2p) 1.064085476 - -0.035740650 Hartree
87 C6 Ryd(3p) 0.004254207 - 0.713013650 Hartree
88 C6 Val(2p) 1.134970544 - -0.066842070 Hartree
89 C6 Ryd(3p) 0.003956957 - 0.969630113 Hartree
90 C6 Ryd(3d) 0.000534875 - 2.162374189 Hartree
91 C6 Ryd(3d) 0.000618331 - 2.167695169 Hartree
92 C6 Ryd(3d) 0.000602357 - 2.243746990 Hartree
93 C6 Ryd(3d) 0.000489144 - 2.236123913 Hartree
94 C6 Ryd(3d) 0.000531976 - 2.001174472 Hartree
95 C7 Cor(1S) 1.999001816 - -10.037381762 Hartree
96 C7 Val(2S) 0.953853154 - -0.159520931 Hartree
97 C7 Ryd(3S) 0.001089486 - 1.107658875 Hartree
98 C7 Ryd(4S) 0.000053143 - 4.186747783 Hartree
99 C7 Val(2p) 1.061993844 - -0.080912703 Hartree
100 C7 Ryd(3p) 0.002550365 - 0.804973684 Hartree
101 C7 Val(2p) 1.130294598 - -0.046924733 Hartree
102 C7 Ryd(3p) 0.005314381 - 0.946296975 Hartree
103 C7 Val(2p) 1.066121099 - -0.059422460 Hartree
104 C7 Ryd(3p) 0.003494653 - 0.795443819 Hartree
105 C7 Ryd(3d) 0.000679038 - 2.067859080 Hartree
106 C7 Ryd(3d) 0.000508698 - 2.274106720 Hartree
107 C7 Ryd(3d) 0.000638623 - 2.267362136 Hartree
108 C7 Ryd(3d) 0.000457236 - 2.179817824 Hartree
109 C7 Ryd(3d) 0.000503538 - 2.100939617 Hartree
110 H8 Val(1S) 0.753388994 - 0.108737315 Hartree
111 H8 Ryd(2S) 0.001451656 - 0.676360605 Hartree
112 H9 Val(1S) 0.761973152 - 0.096214099 Hartree
113 H9 Ryd(2S) 0.000897599 - 0.566802709 Hartree
114 H10 Val(1S) 0.762751089 - 0.095214202 Hartree
115 H10 Ryd(2S) 0.000846590 - 0.564956784 Hartree
116 H11 Val(1S) 0.761458346 - 0.096302365 Hartree
117 H11 Ryd(2S) 0.000883655 - 0.566885009 Hartree
118 H12 Val(1S) 0.757724601 - 0.101664641 Hartree
119 H12 Ryd(2S) 0.001068735 - 0.604793088 Hartree
120 C13 Cor(1S) 1.998934971 - -10.051099890 Hartree
121 C13 Val(2S) 0.982545405 - -0.205255863 Hartree
122 C13 Ryd(3S) 0.002706201 - 1.143036204 Hartree
123 C13 Ryd(4S) 0.000048200 - 4.317433467 Hartree
124 C13 Val(2p) 1.163575881 - -0.128493100 Hartree
125 C13 Ryd(3p) 0.007757164 - 0.997865893 Hartree
126 C13 Val(2p) 1.098673968 - -0.093039759 Hartree
127 C13 Ryd(3p) 0.004946542 - 0.874893379 Hartree
128 C13 Val(2p) 1.095395541 - -0.089389660 Hartree
129 C13 Ryd(3p) 0.004622444 - 0.872811643 Hartree
130 C13 Ryd(3d) 0.000642992 - 2.187046215 Hartree
131 C13 Ryd(3d) 0.000778386 - 2.244354962 Hartree
132 C13 Ryd(3d) 0.000601823 - 2.267407150 Hartree
133 C13 Ryd(3d) 0.000518090 - 2.026326312 Hartree
134 C13 Ryd(3d) 0.000611267 - 2.083462668 Hartree
135 C14 Cor(1S) 1.999001816 - -10.037381762 Hartree
136 C14 Val(2S) 0.953853154 - -0.159520931 Hartree
137 C14 Ryd(3S) 0.001089486 - 1.107658875 Hartree
138 C14 Ryd(4S) 0.000053143 - 4.186747783 Hartree
139 C14 Val(2p) 1.052444936 - -0.060973994 Hartree
140 C14 Ryd(3p) 0.003430695 - 0.766382998 Hartree
141 C14 Val(2p) 1.139843506 - -0.066863442 Hartree
142 C14 Ryd(3p) 0.004434051 - 0.984887661 Hartree
143 C14 Val(2p) 1.066121099 - -0.059422460 Hartree
144 C14 Ryd(3p) 0.003494653 - 0.795443819 Hartree
145 C14 Ryd(3d) 0.000566872 - 2.227221128 Hartree
146 C14 Ryd(3d) 0.000462136 - 2.313689464 Hartree
147 C14 Ryd(3d) 0.000685185 - 2.227779391 Hartree
148 C14 Ryd(3d) 0.000569402 - 2.020455776 Hartree
149 C14 Ryd(3d) 0.000503538 - 2.100939617 Hartree
150 C15 Cor(1S) 1.999088531 - -10.042856107 Hartree
151 C15 Val(2S) 0.961442431 - -0.166230844 Hartree
152 C15 Ryd(3S) 0.000596316 - 1.251609285 Hartree
153 C15 Ryd(4S) 0.000033296 - 3.975113538 Hartree
154 C15 Val(2p) 1.063488822 - -0.060184569 Hartree
155 C15 Ryd(3p) 0.003222379 - 0.754419018 Hartree
156 C15 Val(2p) 1.058041384 - -0.055234744 Hartree
157 C15 Ryd(3p) 0.003331073 - 0.726771140 Hartree
158 C15 Val(2p) 1.134970544 - -0.066842070 Hartree
159 C15 Ryd(3p) 0.003956957 - 0.969630113 Hartree
160 C15 Ryd(3d) 0.000466033 - 2.306685793 Hartree
161 C15 Ryd(3d) 0.000637127 - 2.194479694 Hartree
162 C15 Ryd(3d) 0.000583560 - 2.216962466 Hartree
163 C15 Ryd(3d) 0.000557986 - 2.091812309 Hartree
164 C15 Ryd(3d) 0.000531976 - 2.001174472 Hartree
165 C16 Cor(1S) 1.999092600 - -10.044288990 Hartree
166 C16 Val(2S) 0.963973286 - -0.169022042 Hartree
167 C16 Ryd(3S) 0.000559066 - 1.215406756 Hartree
168 C16 Ryd(4S) 0.000038086 - 3.994482884 Hartree
169 C16 Val(2p) 1.119379763 - -0.070113107 Hartree
170 C16 Ryd(3p) 0.003482976 - 0.934659477 Hartree
171 C16 Val(2p) 1.072666830 - -0.058538771 Hartree
172 C16 Ryd(3p) 0.003455143 - 0.773311865 Hartree
173 C16 Val(2p) 1.059557670 - -0.056390163 Hartree
174 C16 Ryd(3p) 0.003373103 - 0.732112557 Hartree
175 C16 Ryd(3d) 0.000665475 - 2.192798045 Hartree
176 C16 Ryd(3d) 0.000591918 - 2.214411722 Hartree
177 C16 Ryd(3d) 0.000493776 - 2.285981437 Hartree
178 C16 Ryd(3d) 0.000476274 - 2.005538489 Hartree
179 C16 Ryd(3d) 0.000558941 - 2.089305993 Hartree
180 C17 Cor(1S) 1.999088456 - -10.042715891 Hartree
181 C17 Val(2S) 0.961398346 - -0.166283271 Hartree
182 C17 Ryd(3S) 0.000593509 - 1.240286872 Hartree
183 C17 Ryd(4S) 0.000031842 - 3.976984477 Hartree
184 C17 Val(2p) 1.053035428 - -0.059355469 Hartree
185 C17 Ryd(3p) 0.003097655 - 0.715732456 Hartree
186 C17 Val(2p) 1.133095213 - -0.066588195 Hartree
187 C17 Ryd(3p) 0.003853113 - 0.959991917 Hartree
188 C17 Val(2p) 1.071534563 - -0.056988775 Hartree
189 C17 Ryd(3p) 0.003503689 - 0.767556689 Hartree
190 C17 Ryd(3d) 0.000563842 - 2.216309158 Hartree
191 C17 Ryd(3d) 0.000463415 - 2.303379794 Hartree
192 C17 Ryd(3d) 0.000671761 - 2.197229317 Hartree
193 C17 Ryd(3d) 0.000549793 - 2.005827802 Hartree
194 C17 Ryd(3d) 0.000531571 - 2.080888855 Hartree
195 C18 Cor(1S) 1.999016294 - -10.039641921 Hartree
196 C18 Val(2S) 0.952822019 - -0.161523285 Hartree
197 C18 Ryd(3S) 0.000747988 - 1.172531458 Hartree
198 C18 Ryd(4S) 0.000040588 - 4.067821064 Hartree
199 C18 Val(2p) 1.058250238 - -0.063499379 Hartree
200 C18 Ryd(3p) 0.003765017 - 0.780141168 Hartree
201 C18 Val(2p) 1.053914446 - -0.059619803 Hartree
202 C18 Ryd(3p) 0.003029423 - 0.739732730 Hartree
203 C18 Val(2p) 1.138708514 - -0.068366208 Hartree
204 C18 Ryd(3p) 0.004739544 - 0.971788450 Hartree
205 C18 Ryd(3d) 0.000467487 - 2.317565276 Hartree
206 C18 Ryd(3d) 0.000650666 - 2.187022489 Hartree
207 C18 Ryd(3d) 0.000579428 - 2.242857431 Hartree
208 C18 Ryd(3d) 0.000538213 - 2.091292761 Hartree
209 C18 Ryd(3d) 0.000538880 - 2.019204126 Hartree
210 H19 Val(1S) 0.757724601 - 0.101664641 Hartree
211 H19 Ryd(2S) 0.001068735 - 0.604793088 Hartree
212 H20 Val(1S) 0.761458346 - 0.096302365 Hartree
213 H20 Ryd(2S) 0.000883655 - 0.566885009 Hartree
214 H21 Val(1S) 0.762751089 - 0.095214202 Hartree
215 H21 Ryd(2S) 0.000846590 - 0.564956784 Hartree
216 H22 Val(1S) 0.761973152 - 0.096214099 Hartree
217 H22 Ryd(2S) 0.000897599 - 0.566802709 Hartree
218 H23 Val(1S) 0.753388994 - 0.108737315 Hartree
219 H23 Ryd(2S) 0.001451656 - 0.676360605 Hartree
220 C24 Cor(1S) 1.998934971 - -10.051099890 Hartree
221 C24 Val(2S) 0.982545405 - -0.205255863 Hartree
222 C24 Ryd(3S) 0.002706201 - 1.143036204 Hartree
223 C24 Ryd(4S) 0.000048200 - 4.317433467 Hartree
224 C24 Val(2p) 1.165495861 - -0.110368881 Hartree
225 C24 Ryd(3p) 0.008305567 - 1.024572092 Hartree
226 C24 Val(2p) 1.096753988 - -0.111163977 Hartree
227 C24 Ryd(3p) 0.004398139 - 0.848187180 Hartree
228 C24 Val(2p) 1.095395541 - -0.089389660 Hartree
229 C24 Ryd(3p) 0.004622444 - 0.872811643 Hartree
230 C24 Ryd(3d) 0.000625960 - 2.012442258 Hartree
231 C24 Ryd(3d) 0.000853309 - 2.215564913 Hartree
232 C24 Ryd(3d) 0.000526901 - 2.296197199 Hartree
233 C24 Ryd(3d) 0.000535121 - 2.200930270 Hartree
234 C24 Ryd(3d) 0.000611267 - 2.083462668 Hartree
235 C25 Cor(1S) 1.999016294 - -10.039641921 Hartree
236 C25 Val(2S) 0.952822019 - -0.161523285 Hartree
237 C25 Ryd(3S) 0.000747988 - 1.172531458 Hartree
238 C25 Ryd(4S) 0.000040588 - 4.067821064 Hartree
239 C25 Val(2p) 1.064018815 - -0.038441943 Hartree
240 C25 Ryd(3p) 0.003931800 - 0.741216745 Hartree
241 C25 Val(2p) 1.048145869 - -0.084677240 Hartree
242 C25 Ryd(3p) 0.002862640 - 0.778657153 Hartree
243 C25 Val(2p) 1.138708514 - -0.068366208 Hartree
244 C25 Ryd(3p) 0.004739544 - 0.971788450 Hartree
245 C25 Ryd(3d) 0.000527239 - 2.135068043 Hartree
246 C25 Ryd(3d) 0.000579672 - 2.289932735 Hartree
247 C25 Ryd(3d) 0.000650422 - 2.139947184 Hartree
248 C25 Ryd(3d) 0.000478461 - 2.273789994 Hartree
249 C25 Ryd(3d) 0.000538880 - 2.019204126 Hartree
250 C26 Cor(1S) 1.999088456 - -10.042715891 Hartree
251 C26 Val(2S) 0.961398346 - -0.166283271 Hartree
252 C26 Ryd(3S) 0.000593509 - 1.240286873 Hartree
253 C26 Ryd(4S) 0.000031842 - 3.976984477 Hartree
254 C26 Val(2p) 1.164871841 - -0.048733462 Hartree
255 C26 Ryd(3p) 0.005100283 - 1.022192760 Hartree
256 C26 Val(2p) 1.021258800 - -0.077210203 Hartree
257 C26 Ryd(3p) 0.001850486 - 0.653531614 Hartree
258 C26 Val(2p) 1.071534563 - -0.056988775 Hartree
259 C26 Ryd(3p) 0.003503689 - 0.767556689 Hartree
260 C26 Ryd(3d) 0.000442558 - 2.048324884 Hartree
261 C26 Ryd(3d) 0.000732385 - 2.201463718 Hartree
262 C26 Ryd(3d) 0.000402790 - 2.299145393 Hartree
263 C26 Ryd(3d) 0.000671076 - 2.173812076 Hartree
264 C26 Ryd(3d) 0.000531571 - 2.080888855 Hartree
265 C27 Cor(1S) 1.999092600 - -10.044288990 Hartree
266 C27 Val(2S) 0.963973286 - -0.169022042 Hartree
267 C27 Ryd(3S) 0.000559066 - 1.215406756 Hartree
268 C27 Ryd(4S) 0.000038086 - 3.994482884 Hartree
269 C27 Val(2p) 1.150734819 - -0.047782291 Hartree
270 C27 Ryd(3p) 0.004821041 - 0.977447060 Hartree
271 C27 Val(2p) 1.041311774 - -0.080869587 Hartree
272 C27 Ryd(3p) 0.002117078 - 0.730524282 Hartree
273 C27 Val(2p) 1.059557670 - -0.056390163 Hartree
274 C27 Ryd(3p) 0.003373103 - 0.732112557 Hartree
275 C27 Ryd(3d) 0.000620653 - 2.027853238 Hartree
276 C27 Ryd(3d) 0.000626903 - 2.228660566 Hartree
277 C27 Ryd(3d) 0.000458790 - 2.271732593 Hartree
278 C27 Ryd(3d) 0.000521096 - 2.170483297 Hartree
279 C27 Ryd(3d) 0.000558941 - 2.089305993 Hartree
280 C28 Cor(1S) 1.999088531 - -10.042856107 Hartree
281 C28 Val(2S) 0.961442431 - -0.166230844 Hartree
282 C28 Ryd(3S) 0.000596316 - 1.251609285 Hartree
283 C28 Ryd(4S) 0.000033296 - 3.975113538 Hartree
284 C28 Val(2p) 1.061361757 - -0.033265737 Hartree
285 C28 Ryd(3p) 0.004308555 - 0.699189711 Hartree
286 C28 Val(2p) 1.060168448 - -0.082153576 Hartree
287 C28 Ryd(3p) 0.002244897 - 0.782000447 Hartree
288 C28 Val(2p) 1.134970544 - -0.066842070 Hartree
289 C28 Ryd(3p) 0.003956957 - 0.969630113 Hartree
290 C28 Ryd(3d) 0.000535121 - 2.128687171 Hartree
291 C28 Ryd(3d) 0.000575573 - 2.254988376 Hartree
292 C28 Ryd(3d) 0.000645114 - 2.156453784 Hartree
293 C28 Ryd(3d) 0.000488899 - 2.269810931 Hartree
294 C28 Ryd(3d) 0.000531976 - 2.001174472 Hartree
295 C29 Cor(1S) 1.999001816 - -10.037381762 Hartree
296 C29 Val(2S) 0.953853154 - -0.159520931 Hartree
297 C29 Ryd(3S) 0.001089486 - 1.107658875 Hartree
298 C29 Ryd(4S) 0.000053143 - 4.186747783 Hartree
299 C29 Val(2p) 1.173993883 - -0.049869457 Hartree
300 C29 Ryd(3p) 0.005816059 - 1.055549306 Hartree
301 C29 Val(2p) 1.018294559 - -0.077967979 Hartree
302 C29 Ryd(3p) 0.002048687 - 0.695721353 Hartree
303 C29 Val(2p) 1.066121099 - -0.059422460 Hartree
304 C29 Ryd(3p) 0.003494653 - 0.795443819 Hartree
305 C29 Ryd(3d) 0.000458501 - 2.076435148 Hartree
306 C29 Ryd(3d) 0.000750147 - 2.224407099 Hartree
307 C29 Ryd(3d) 0.000397174 - 2.317061756 Hartree
308 C29 Ryd(3d) 0.000677773 - 2.171241756 Hartree
309 C29 Ryd(3d) 0.000503538 - 2.100939617 Hartree
310 H30 Val(1S) 0.753388994 - 0.108737315 Hartree
311 H30 Ryd(2S) 0.001451656 - 0.676360605 Hartree
312 H31 Val(1S) 0.761973152 - 0.096214099 Hartree
313 H31 Ryd(2S) 0.000897599 - 0.566802709 Hartree
314 H32 Val(1S) 0.762751089 - 0.095214202 Hartree
315 H32 Ryd(2S) 0.000846590 - 0.564956784 Hartree
316 H33 Val(1S) 0.761458346 - 0.096302365 Hartree
317 H33 Ryd(2S) 0.000883655 - 0.566885009 Hartree
318 H34 Val(1S) 0.757724601 - 0.101664641 Hartree
319 H34 Ryd(2S) 0.001068735 - 0.604793088 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)P1(C2) 1s(16.96%)p4.84(82.12%)d0.05(0.92%) 0.721696092 - -0.046914341 Hartree
2 BD(1)C2(P1) 2s(28.84%)p2.47(71.12%)d0.00(0.05%) 1.273319390 - -0.255453677 Hartree
3 BD(1)P1(C13) 1s(16.96%)p4.84(82.12%)d0.05(0.92%) 0.721696092 - -0.046914341 Hartree
4 BD(1)C13(P1) 13s(28.84%)p2.47(71.12%)d0.00(0.05%) 1.273319390 - -0.255453677 Hartree
5 BD(1)P1(C24) 1s(16.96%)p4.84(82.12%)d0.05(0.92%) 0.721696092 - -0.046914341 Hartree
6 BD(1)C24(P1) 24s(28.84%)p2.47(71.12%)d0.00(0.05%) 1.273319390 - -0.255453677 Hartree
7 BD(1)C2(C3) 2s(35.03%)p1.85(64.93%)d0.00(0.04%) 1.012782941 - -0.066113019 Hartree
8 BD(1)C3(C2) 3s(35.10%)p1.85(64.86%)d0.00(0.04%) 0.986068863 - -0.049745140 Hartree
9 BD(1)C2(C7) 2s(36.07%)p1.77(63.89%)d0.00(0.04%) 1.016543369 - -0.067581521 Hartree
10 BD(1)C7(C2) 7s(34.88%)p1.87(65.08%)d0.00(0.04%) 0.987423907 - -0.046457075 Hartree
11 BD(2)C2(C7) 2s(0.01%)p1.00(99.97%)d0.00(0.02%) 1.046418307 - -0.111079633 Hartree
12 BD(2)C7(C2) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.982968872 - -0.099155187 Hartree
13 BD(1)C3(C4) 3s(35.48%)p1.82(64.48%)d0.00(0.04%) 1.002287608 - -0.051125149 Hartree
14 BD(1)C4(C3) 4s(35.26%)p1.84(64.70%)d0.00(0.04%) 0.993884181 - -0.045321032 Hartree
15 BD(2)C3(C4) 3s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.981152106 - -0.099876784 Hartree
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997655348 - -0.100212342 Hartree
17 BD(1)C3(H12) 3s(29.39%)p2.40(70.56%)d0.00(0.05%) 1.238255597 - -0.134377549 Hartree
18 BD(1)H12(C3) 12s(100.00%) 0.757720484 - 0.102925412 Hartree
19 BD(1)C4(C5) 4s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.998672067 - -0.050704997 Hartree
20 BD(1)C5(C4) 5s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.998113661 - -0.049970320 Hartree
21 BD(1)C4(H11) 4s(29.58%)p2.38(70.37%)d0.00(0.05%) 1.233445568 - -0.134854583 Hartree
22 BD(1)H11(C4) 11s(100.00%) 0.761456778 - 0.097072249 Hartree
23 BD(1)C5(C6) 5s(35.19%)p1.84(64.77%)d0.00(0.04%) 0.998502551 - -0.049690276 Hartree
24 BD(1)C6(C5) 6s(35.17%)p1.84(64.79%)d0.00(0.04%) 0.998479478 - -0.050463059 Hartree
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.990997123 - -0.100904867 Hartree
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997438495 - -0.100316509 Hartree
27 BD(1)C5(H10) 5s(29.64%)p2.37(70.31%)d0.00(0.05%) 1.232606189 - -0.135468080 Hartree
28 BD(1)H10(C5) 10s(100.00%) 0.762749574 - 0.095970542 Hartree
29 BD(1)C6(C7) 6s(35.27%)p1.83(64.69%)d0.00(0.04%) 0.993502904 - -0.045261583 Hartree
30 BD(1)C7(C6) 7s(35.32%)p1.83(64.64%)d0.00(0.04%) 1.001888413 - -0.050194609 Hartree
31 BD(1)C6(H9) 6s(29.52%)p2.39(70.43%)d0.00(0.05%) 1.233083678 - -0.134407497 Hartree
32 BD(1)H9(C6) 9s(100.00%) 0.761971444 - 0.097016944 Hartree
33 BD(1)C7(H8) 7s(29.77%)p2.36(70.18%)d0.00(0.05%) 1.244161098 - -0.132261108 Hartree
34 BD(1)H8(C7) 8s(100.00%) 0.753383975 - 0.110166001 Hartree
35 BD(1)C13(C14) 13s(36.07%)p1.77(63.89%)d0.00(0.04%) 1.016543369 - -0.067581521 Hartree
36 BD(1)C14(C13) 14s(34.88%)p1.87(65.08%)d0.00(0.04%) 0.987423907 - -0.046457075 Hartree
37 BD(2)C13(C14) 13s(0.01%)p1.00(99.97%)d0.00(0.02%) 1.046418307 - -0.111079633 Hartree
38 BD(2)C14(C13) 14s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.982968872 - -0.099155187 Hartree
39 BD(1)C13(C18) 13s(35.03%)p1.85(64.93%)d0.00(0.04%) 1.012782941 - -0.066113019 Hartree
40 BD(1)C18(C13) 18s(35.10%)p1.85(64.86%)d0.00(0.04%) 0.986068863 - -0.049745140 Hartree
41 BD(1)C14(C15) 14s(35.32%)p1.83(64.64%)d0.00(0.04%) 1.001888413 - -0.050194609 Hartree
42 BD(1)C15(C14) 15s(35.27%)p1.83(64.69%)d0.00(0.04%) 0.993502904 - -0.045261583 Hartree
43 BD(1)C14(H23) 14s(29.77%)p2.36(70.18%)d0.00(0.05%) 1.244161098 - -0.132261108 Hartree
44 BD(1)H23(C14) 23s(100.00%) 0.753383975 - 0.110166001 Hartree
45 BD(1)C15(C16) 15s(35.17%)p1.84(64.79%)d0.00(0.04%) 0.998479478 - -0.050463059 Hartree
46 BD(1)C16(C15) 16s(35.19%)p1.84(64.77%)d0.00(0.04%) 0.998502551 - -0.049690276 Hartree
47 BD(2)C15(C16) 15s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997438495 - -0.100316509 Hartree
48 BD(2)C16(C15) 16s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.990997123 - -0.100904867 Hartree
49 BD(1)C15(H22) 15s(29.52%)p2.39(70.43%)d0.00(0.05%) 1.233083678 - -0.134407497 Hartree
50 BD(1)H22(C15) 22s(100.00%) 0.761971444 - 0.097016944 Hartree
51 BD(1)C16(C17) 16s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.998113661 - -0.049970320 Hartree
52 BD(1)C17(C16) 17s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.998672067 - -0.050704997 Hartree
53 BD(1)C16(H21) 16s(29.64%)p2.37(70.31%)d0.00(0.05%) 1.232606189 - -0.135468080 Hartree
54 BD(1)H21(C16) 21s(100.00%) 0.762749574 - 0.095970542 Hartree
55 BD(1)C17(C18) 17s(35.26%)p1.84(64.70%)d0.00(0.04%) 0.993884181 - -0.045321032 Hartree
56 BD(1)C18(C17) 18s(35.48%)p1.82(64.48%)d0.00(0.04%) 1.002287608 - -0.051125149 Hartree
57 BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997655348 - -0.100212342 Hartree
58 BD(2)C18(C17) 18s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.981152106 - -0.099876784 Hartree
59 BD(1)C17(H20) 17s(29.58%)p2.38(70.37%)d0.00(0.05%) 1.233445568 - -0.134854583 Hartree
60 BD(1)H20(C17) 20s(100.00%) 0.761456778 - 0.097072249 Hartree
61 BD(1)C18(H19) 18s(29.39%)p2.40(70.56%)d0.00(0.05%) 1.238255597 - -0.134377549 Hartree
62 BD(1)H19(C18) 19s(100.00%) 0.757720484 - 0.102925412 Hartree
63 BD(1)C24(C25) 24s(35.03%)p1.85(64.93%)d0.00(0.04%) 1.012782941 - -0.066113019 Hartree
64 BD(1)C25(C24) 25s(35.10%)p1.85(64.86%)d0.00(0.04%) 0.986068863 - -0.049745140 Hartree
65 BD(1)C24(C29) 24s(36.07%)p1.77(63.89%)d0.00(0.04%) 1.016543369 - -0.067581521 Hartree
66 BD(1)C29(C24) 29s(34.88%)p1.87(65.08%)d0.00(0.04%) 0.987423907 - -0.046457075 Hartree
67 BD(2)C24(C29) 24s(0.01%)p1.00(99.97%)d0.00(0.02%) 1.046418307 - -0.111079633 Hartree
68 BD(2)C29(C24) 29s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.982968872 - -0.099155187 Hartree
69 BD(1)C25(C26) 25s(35.48%)p1.82(64.48%)d0.00(0.04%) 1.002287608 - -0.051125149 Hartree
70 BD(1)C26(C25) 26s(35.26%)p1.84(64.70%)d0.00(0.04%) 0.993884181 - -0.045321032 Hartree
71 BD(2)C25(C26) 25s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.981152106 - -0.099876784 Hartree
72 BD(2)C26(C25) 26s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997655348 - -0.100212342 Hartree
73 BD(1)C25(H34) 25s(29.39%)p2.40(70.56%)d0.00(0.05%) 1.238255597 - -0.134377549 Hartree
74 BD(1)H34(C25) 34s(100.00%) 0.757720484 - 0.102925412 Hartree
75 BD(1)C26(C27) 26s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.998672067 - -0.050704997 Hartree
76 BD(1)C27(C26) 27s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.998113661 - -0.049970320 Hartree
77 BD(1)C26(H33) 26s(29.58%)p2.38(70.37%)d0.00(0.05%) 1.233445568 - -0.134854583 Hartree
78 BD(1)H33(C26) 33s(100.00%) 0.761456778 - 0.097072249 Hartree
79 BD(1)C27(C28) 27s(35.19%)p1.84(64.77%)d0.00(0.04%) 0.998502551 - -0.049690276 Hartree
80 BD(1)C28(C27) 28s(35.17%)p1.84(64.79%)d0.00(0.04%) 0.998479478 - -0.050463059 Hartree
81 BD(2)C27(C28) 27s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.990997123 - -0.100904867 Hartree
82 BD(2)C28(C27) 28s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997438495 - -0.100316509 Hartree
83 BD(1)C27(H32) 27s(29.64%)p2.37(70.31%)d0.00(0.05%) 1.232606189 - -0.135468080 Hartree
84 BD(1)H32(C27) 32s(100.00%) 0.762749574 - 0.095970542 Hartree
85 BD(1)C28(C29) 28s(35.27%)p1.83(64.69%)d0.00(0.04%) 0.993502904 - -0.045261583 Hartree
86 BD(1)C29(C28) 29s(35.32%)p1.83(64.64%)d0.00(0.04%) 1.001888413 - -0.050194609 Hartree
87 BD(1)C28(H31) 28s(29.52%)p2.39(70.43%)d0.00(0.05%) 1.233083678 - -0.134407497 Hartree
88 BD(1)H31(C28) 31s(100.00%) 0.761971444 - 0.097016944 Hartree
89 BD(1)C29(H30) 29s(29.77%)p2.36(70.18%)d0.00(0.05%) 1.244161098 - -0.132261108 Hartree
90 BD(1)H30(C29) 30s(100.00%) 0.753383975 - 0.110166001 Hartree
91 CR(1)P1 s(100.00%) 1.999999045 - -76.055493712 Hartree
92 CR(2)P1 s(100.00%)p0.00(0.00%) 1.998902775 - -7.370829173 Hartree
93 CR(3)P1 s(0.00%)p1.00(100.00%) 1.999821972 - -4.702804918 Hartree
94 CR(4)P1 s(0.00%)p1.00(100.00%) 1.999821972 - -4.702804918 Hartree
95 CR(5)P1 s(0.00%)p1.00(100.00%) 1.999875833 - -4.700005402 Hartree
96 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998931921 - -10.051227673 Hartree
97 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999020251 - -10.040118243 Hartree
98 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999091789 - -10.043086401 Hartree
99 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999095649 - -10.044672617 Hartree
100 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999091971 - -10.043218002 Hartree
101 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999004875 - -10.037901738 Hartree
102 CR(1)C13 s(100.00%)p0.00(0.00%) 1.998931921 - -10.051227673 Hartree
103 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999004875 - -10.037901738 Hartree
104 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999091971 - -10.043218002 Hartree
105 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999095649 - -10.044672617 Hartree
106 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999091789 - -10.043086401 Hartree
107 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999020251 - -10.040118243 Hartree
108 CR(1)C24 s(100.00%)p0.00(0.00%) 1.998931921 - -10.051227673 Hartree
109 CR(1)C25 s(100.00%)p0.00(0.00%) 1.999020251 - -10.040118243 Hartree
110 CR(1)C26 s(100.00%)p0.00(0.00%) 1.999091789 - -10.043086401 Hartree
111 CR(1)C27 s(100.00%)p0.00(0.00%) 1.999095649 - -10.044672617 Hartree
112 CR(1)C28 s(100.00%)p0.00(0.00%) 1.999091971 - -10.043218002 Hartree
113 CR(1)C29 s(100.00%)p0.00(0.00%) 1.999004875 - -10.037901738 Hartree
114 LP(1)P1 s(49.19%)p1.03(50.80%)d0.00(0.01%) 1.917109455 - -0.368146964 Hartree
115 RY*(1)P1 s(0.00%)p1.00(22.94%)d3.36(77.06%) 0.004865449 - 0.930469715 Hartree
116 RY*(2)P1 s(0.00%)p1.00(22.94%)d3.36(77.06%) 0.004865449 - 0.930469715 Hartree
117 RY*(3)P1 s(21.24%)p1.95(41.38%)d1.76(37.38%) 0.004166672 - 0.644839863 Hartree
118 RY*(4)P1 s(0.00%)p1.00(37.98%)d1.63(62.02%) 0.001111381 - 0.909844815 Hartree
119 RY*(5)P1 s(0.00%)p1.00(37.98%)d1.63(62.02%) 0.001111381 - 0.909844815 Hartree
120 RY*(6)P1 s(62.11%)p0.61(37.64%)d0.00(0.25%) 0.000983832 - 0.853197865 Hartree
121 RY*(7)P1 s(0.00%)p1.00(40.45%)d1.47(59.55%) 0.000329903 - 0.831397610 Hartree
122 RY*(8)P1 s(0.00%)p1.00(40.45%)d1.47(59.55%) 0.000329903 - 0.831397610 Hartree
123 RY*(9)P1 s(16.63%)p1.27(21.08%)d3.75(62.30%) 0.000139440 - 0.901276944 Hartree
124 RY*(10)P1 s(99.95%)p0.00(0.00%)d0.00(0.05%) 0.000003581 - 3.503141390 Hartree
125 RY*(1)C2 s(0.93%)p99.67(92.37%)d7.24(6.71%) 0.006659559 - 1.237581634 Hartree
126 RY*(2)C2 s(0.18%)p99.99(99.44%)d2.17(0.38%) 0.003858038 - 0.838936350 Hartree
127 RY*(3)C2 s(51.80%)p0.89(46.01%)d0.04(2.19%) 0.001607792 - 1.043699341 Hartree
128 RY*(4)C2 s(35.20%)p1.42(49.85%)d0.42(14.95%) 0.000989817 - 1.076099094 Hartree
129 RY*(5)C2 s(1.26%)p0.35(0.45%)d77.95(98.29%) 0.000635209 - 1.919468471 Hartree
130 RY*(6)C2 s(8.40%)p0.34(2.83%)d10.56(88.77%) 0.000263890 - 1.999227586 Hartree
131 RY*(7)C2 s(1.24%)p1.72(2.13%)d78.18(96.64%) 0.000201843 - 2.105208616 Hartree
132 RY*(8)C2 s(10.38%)p0.59(6.09%)d8.05(83.53%) 0.000085008 - 2.261058128 Hartree
133 RY*(9)C2 s(40.74%)p0.01(0.50%)d1.44(58.75%) 0.000047346 - 3.192764442 Hartree
134 RY*(10)C2 s(49.94%)p0.01(0.42%)d0.99(49.63%) 0.000014444 - 3.324771484 Hartree
135 RY*(1)C3 s(0.08%)p99.99(94.22%)d74.14(5.70%) 0.006467537 - 1.227077128 Hartree
136 RY*(2)C3 s(0.04%)p99.99(97.96%)d56.56(2.01%) 0.002792879 - 0.782511617 Hartree
137 RY*(3)C3 s(0.32%)p99.99(48.18%)d99.99(51.49%) 0.000735587 - 1.311946003 Hartree
138 RY*(4)C3 s(0.44%)p99.99(47.01%)d99.99(52.55%) 0.000478974 - 1.312767965 Hartree
139 RY*(5)C3 s(98.11%)p0.00(0.10%)d0.02(1.79%) 0.000330613 - 1.065544611 Hartree
140 RY*(6)C3 s(0.46%)p5.26(2.40%)d99.99(97.15%) 0.000112733 - 2.349324648 Hartree
141 RY*(7)C3 s(51.83%)p0.01(0.49%)d0.92(47.67%) 0.000052616 - 3.244797406 Hartree
142 RY*(8)C3 s(42.70%)p0.03(1.15%)d1.31(56.14%) 0.000012130 - 3.010182850 Hartree
143 RY*(9)C3 s(3.92%)p0.94(3.69%)d23.57(92.39%) 0.000019274 - 2.261498667 Hartree
144 RY*(10)C3 s(2.13%)p2.32(4.93%)d43.72(92.94%) 0.000021978 - 2.006898327 Hartree
145 RY*(1)C4 s(0.35%)p99.99(92.41%)d20.83(7.24%) 0.004999538 - 1.268515484 Hartree
146 RY*(2)C4 s(0.13%)p99.99(98.36%)d11.63(1.51%) 0.002835015 - 0.712170355 Hartree
147 RY*(3)C4 s(0.15%)p8.19(1.19%)d99.99(98.67%) 0.000614357 - 1.931686445 Hartree
148 RY*(4)C4 s(0.76%)p99.99(86.81%)d16.44(12.44%) 0.000392842 - 0.749451667 Hartree
149 RY*(5)C4 s(96.10%)p0.01(0.90%)d0.03(3.00%) 0.000248623 - 1.139775525 Hartree
150 RY*(6)C4 s(0.04%)p39.33(1.56%)d99.99(98.40%) 0.000105528 - 2.365873621 Hartree
151 RY*(7)C4 s(51.45%)p0.01(0.28%)d0.94(48.26%) 0.000046482 - 3.365927820 Hartree
152 RY*(8)C4 s(12.19%)p0.62(7.59%)d6.58(80.22%) 0.000010059 - 2.194322150 Hartree
153 RY*(9)C4 s(2.68%)p3.89(10.42%)d32.43(86.90%) 0.000003634 - 1.828627908 Hartree
154 RY*(10)C4 s(36.19%)p0.02(0.62%)d1.75(63.19%) 0.000007168 - 2.890084115 Hartree
155 RY*(1)C5 s(0.55%)p99.99(91.92%)d13.77(7.53%) 0.004778205 - 1.274071061 Hartree
156 RY*(2)C5 s(0.00%)p1.00(98.40%)d0.02(1.60%) 0.002758605 - 0.711674776 Hartree
157 RY*(3)C5 s(0.01%)p99.99(2.00%)d99.99(97.99%) 0.000618277 - 1.919114198 Hartree
158 RY*(4)C5 s(0.00%)p1.00(88.68%)d0.13(11.32%) 0.000467751 - 0.735560521 Hartree
159 RY*(5)C5 s(96.52%)p0.00(0.09%)d0.04(3.39%) 0.000253428 - 1.089174811 Hartree
160 RY*(6)C5 s(0.00%)p1.00(1.65%)d59.75(98.35%) 0.000104772 - 2.363434586 Hartree
161 RY*(7)C5 s(56.41%)p0.00(0.19%)d0.77(43.41%) 0.000047471 - 3.474633827 Hartree
162 RY*(8)C5 s(2.73%)p2.58(7.03%)d33.08(90.24%) 0.000013199 - 2.112915842 Hartree
163 RY*(9)C5 s(0.79%)p11.62(9.19%)d99.99(90.02%) 0.000000349 - 1.740334124 Hartree
164 RY*(10)C5 s(43.03%)p0.02(0.99%)d1.30(55.98%) 0.000007677 - 2.999448567 Hartree
165 RY*(1)C6 s(0.50%)p99.99(92.43%)d14.05(7.06%) 0.005099525 - 1.270808190 Hartree
166 RY*(2)C6 s(0.06%)p99.99(98.50%)d25.23(1.44%) 0.002803449 - 0.715073056 Hartree
167 RY*(3)C6 s(0.20%)p9.71(1.93%)d99.99(97.87%) 0.000618102 - 1.922968160 Hartree
168 RY*(4)C6 s(0.27%)p99.99(86.74%)d48.66(12.99%) 0.000396469 - 0.755605644 Hartree
169 RY*(5)C6 s(96.00%)p0.00(0.33%)d0.04(3.67%) 0.000254486 - 1.153374723 Hartree
170 RY*(6)C6 s(0.40%)p3.73(1.50%)d99.99(98.10%) 0.000109690 - 2.360288155 Hartree
171 RY*(7)C6 s(53.77%)p0.01(0.30%)d0.85(45.93%) 0.000046943 - 3.420179677 Hartree
172 RY*(8)C6 s(24.16%)p0.09(2.22%)d3.05(73.62%) 0.000007436 - 2.613891212 Hartree
173 RY*(9)C6 s(22.66%)p0.28(6.39%)d3.13(70.95%) 0.000009627 - 2.401817382 Hartree
174 RY*(10)C6 s(2.00%)p4.89(9.80%)d44.00(88.19%) 0.000006161 - 1.856969944 Hartree
175 RY*(1)C7 s(0.08%)p99.99(93.77%)d80.21(6.15%) 0.005959539 - 1.254257636 Hartree
176 RY*(2)C7 s(1.22%)p78.81(96.20%)d2.11(2.58%) 0.002995652 - 0.815925533 Hartree
177 RY*(3)C7 s(8.92%)p6.79(60.57%)d3.42(30.51%) 0.000843567 - 1.087923178 Hartree
178 RY*(4)C7 s(67.60%)p0.02(1.50%)d0.46(30.90%) 0.000671036 - 1.340738067 Hartree
179 RY*(5)C7 s(19.19%)p1.83(35.06%)d2.38(45.75%) 0.000413803 - 1.310317519 Hartree
180 RY*(6)C7 s(0.45%)p5.46(2.43%)d99.99(97.12%) 0.000103534 - 2.377561050 Hartree
181 RY*(7)C7 s(62.39%)p0.01(0.38%)d0.60(37.23%) 0.000052511 - 3.474837483 Hartree
182 RY*(8)C7 s(3.56%)p1.28(4.54%)d25.84(91.90%) 0.000032217 - 2.107099462 Hartree
183 RY*(9)C7 s(36.15%)p0.02(0.54%)d1.75(63.30%) 0.000016265 - 2.915016323 Hartree
184 RY*(10)C7 s(0.47%)p10.97(5.15%)d99.99(94.38%) 0.000018383 - 2.029337393 Hartree
185 RY*(1)H8 s(100.00%) 0.001456675 - 0.674931919 Hartree
186 RY*(1)H9 s(100.00%) 0.000899306 - 0.565999864 Hartree
187 RY*(1)H10 s(100.00%) 0.000848104 - 0.564200444 Hartree
188 RY*(1)H11 s(100.00%) 0.000885222 - 0.566115125 Hartree
189 RY*(1)H12 s(100.00%) 0.001072852 - 0.603532317 Hartree
190 RY*(1)C13 s(0.93%)p99.67(92.37%)d7.24(6.71%) 0.006659559 - 1.237581634 Hartree
191 RY*(2)C13 s(0.18%)p99.99(99.44%)d2.17(0.38%) 0.003858038 - 0.838936350 Hartree
192 RY*(3)C13 s(51.80%)p0.89(46.01%)d0.04(2.19%) 0.001607792 - 1.043699341 Hartree
193 RY*(4)C13 s(35.20%)p1.42(49.85%)d0.42(14.95%) 0.000989817 - 1.076099094 Hartree
194 RY*(5)C13 s(1.26%)p0.35(0.45%)d77.95(98.29%) 0.000635209 - 1.919468471 Hartree
195 RY*(6)C13 s(8.40%)p0.34(2.83%)d10.56(88.77%) 0.000263890 - 1.999227586 Hartree
196 RY*(7)C13 s(1.24%)p1.72(2.13%)d78.18(96.64%) 0.000201843 - 2.105208616 Hartree
197 RY*(8)C13 s(10.38%)p0.59(6.09%)d8.05(83.53%) 0.000085008 - 2.261058126 Hartree
198 RY*(9)C13 s(40.74%)p0.01(0.50%)d1.44(58.75%) 0.000047346 - 3.192764439 Hartree
199 RY*(10)C13 s(49.94%)p0.01(0.42%)d0.99(49.63%) 0.000014444 - 3.324771488 Hartree
200 RY*(1)C14 s(0.08%)p99.99(93.77%)d80.21(6.15%) 0.005959539 - 1.254257636 Hartree
201 RY*(2)C14 s(1.22%)p78.81(96.20%)d2.11(2.58%) 0.002995652 - 0.815925533 Hartree
202 RY*(3)C14 s(8.92%)p6.79(60.57%)d3.42(30.51%) 0.000843567 - 1.087923178 Hartree
203 RY*(4)C14 s(67.60%)p0.02(1.50%)d0.46(30.90%) 0.000671036 - 1.340738067 Hartree
204 RY*(5)C14 s(19.19%)p1.83(35.06%)d2.38(45.75%) 0.000413803 - 1.310317520 Hartree
205 RY*(6)C14 s(0.45%)p5.46(2.43%)d99.99(97.12%) 0.000103534 - 2.377561050 Hartree
206 RY*(7)C14 s(62.39%)p0.01(0.38%)d0.60(37.23%) 0.000052511 - 3.474837486 Hartree
207 RY*(8)C14 s(3.56%)p1.28(4.54%)d25.84(91.90%) 0.000032217 - 2.107099457 Hartree
208 RY*(9)C14 s(19.60%)p0.07(1.28%)d4.04(79.11%) 0.000017603 - 2.594704302 Hartree
209 RY*(10)C14 s(17.02%)p0.26(4.41%)d4.62(78.57%) 0.000017045 - 2.349649416 Hartree
210 RY*(1)C15 s(0.50%)p99.99(92.43%)d14.05(7.06%) 0.005099525 - 1.270808190 Hartree
211 RY*(2)C15 s(0.06%)p99.99(98.50%)d25.23(1.44%) 0.002803449 - 0.715073056 Hartree
212 RY*(3)C15 s(0.20%)p9.71(1.93%)d99.99(97.87%) 0.000618102 - 1.922968160 Hartree
213 RY*(4)C15 s(0.27%)p99.99(86.74%)d48.66(12.99%) 0.000396469 - 0.755605644 Hartree
214 RY*(5)C15 s(96.00%)p0.00(0.33%)d0.04(3.67%) 0.000254486 - 1.153374723 Hartree
215 RY*(6)C15 s(0.40%)p3.73(1.50%)d99.99(98.10%) 0.000109690 - 2.360288155 Hartree
216 RY*(7)C15 s(53.77%)p0.01(0.30%)d0.85(45.93%) 0.000046943 - 3.420179679 Hartree
217 RY*(8)C15 s(37.66%)p0.09(3.32%)d1.57(59.02%) 0.000008213 - 2.785287387 Hartree
218 RY*(9)C15 s(9.28%)p0.58(5.34%)d9.21(85.39%) 0.000008663 - 2.227390652 Hartree
219 RY*(10)C15 s(1.90%)p5.13(9.75%)d46.47(88.35%) 0.000006347 - 1.860000497 Hartree
220 RY*(1)C16 s(0.55%)p99.99(91.92%)d13.77(7.53%) 0.004778205 - 1.274071061 Hartree
221 RY*(2)C16 s(0.00%)p1.00(98.40%)d0.02(1.60%) 0.002758605 - 0.711674776 Hartree
222 RY*(3)C16 s(0.01%)p99.99(2.00%)d99.99(97.99%) 0.000618277 - 1.919114198 Hartree
223 RY*(4)C16 s(0.00%)p1.00(88.68%)d0.13(11.32%) 0.000467751 - 0.735560521 Hartree
224 RY*(5)C16 s(96.52%)p0.00(0.09%)d0.04(3.39%) 0.000253428 - 1.089174811 Hartree
225 RY*(6)C16 s(0.00%)p1.00(1.65%)d59.75(98.35%) 0.000104772 - 2.363434586 Hartree
226 RY*(7)C16 s(56.41%)p0.00(0.19%)d0.77(43.41%) 0.000047471 - 3.474633827 Hartree
227 RY*(8)C16 s(21.57%)p0.27(5.83%)d3.37(72.60%) 0.000009211 - 2.434541479 Hartree
228 RY*(9)C16 s(2.23%)p4.04(9.01%)d39.84(88.77%) 0.000003158 - 1.837806156 Hartree
229 RY*(10)C16 s(22.75%)p0.10(2.38%)d3.29(74.88%) 0.000008857 - 2.580350897 Hartree
230 RY*(1)C17 s(0.35%)p99.99(92.41%)d20.83(7.24%) 0.004999538 - 1.268515484 Hartree
231 RY*(2)C17 s(0.13%)p99.99(98.36%)d11.63(1.51%) 0.002835015 - 0.712170355 Hartree
232 RY*(3)C17 s(0.15%)p8.19(1.19%)d99.99(98.67%) 0.000614357 - 1.931686445 Hartree
233 RY*(4)C17 s(0.76%)p99.99(86.81%)d16.44(12.44%) 0.000392842 - 0.749451667 Hartree
234 RY*(5)C17 s(96.10%)p0.01(0.90%)d0.03(3.00%) 0.000248623 - 1.139775525 Hartree
235 RY*(6)C17 s(0.04%)p39.33(1.56%)d99.99(98.40%) 0.000105528 - 2.365873621 Hartree
236 RY*(7)C17 s(51.45%)p0.01(0.28%)d0.94(48.26%) 0.000046482 - 3.365927819 Hartree
237 RY*(8)C17 s(3.72%)p1.71(6.37%)d24.18(89.91%) 0.000010980 - 2.127151016 Hartree
238 RY*(9)C17 s(8.12%)p1.12(9.07%)d10.19(82.81%) 0.000002509 - 1.952972152 Hartree
239 RY*(10)C17 s(39.22%)p0.08(3.20%)d1.47(57.58%) 0.000007371 - 2.832911005 Hartree
240 RY*(1)C18 s(0.08%)p99.99(94.22%)d74.14(5.70%) 0.006467537 - 1.227077128 Hartree
241 RY*(2)C18 s(0.04%)p99.99(97.96%)d56.56(2.01%) 0.002792879 - 0.782511617 Hartree
242 RY*(3)C18 s(0.32%)p99.99(48.18%)d99.99(51.49%) 0.000735587 - 1.311946003 Hartree
243 RY*(4)C18 s(0.44%)p99.99(47.01%)d99.99(52.55%) 0.000478974 - 1.312767965 Hartree
244 RY*(5)C18 s(98.11%)p0.00(0.10%)d0.02(1.79%) 0.000330613 - 1.065544611 Hartree
245 RY*(6)C18 s(0.46%)p5.26(2.40%)d99.99(97.15%) 0.000112733 - 2.349324648 Hartree
246 RY*(7)C18 s(51.83%)p0.01(0.49%)d0.92(47.67%) 0.000052616 - 3.244797408 Hartree
247 RY*(8)C18 s(13.84%)p0.17(2.36%)d6.06(83.81%) 0.000017500 - 2.476830363 Hartree
248 RY*(9)C18 s(32.05%)p0.08(2.47%)d2.04(65.48%) 0.000014098 - 2.760052594 Hartree
249 RY*(10)C18 s(2.86%)p1.73(4.95%)d32.22(92.19%) 0.000021784 - 2.041696884 Hartree
250 RY*(1)H19 s(100.00%) 0.001072852 - 0.603532317 Hartree
251 RY*(1)H20 s(100.00%) 0.000885222 - 0.566115125 Hartree
252 RY*(1)H21 s(100.00%) 0.000848104 - 0.564200444 Hartree
253 RY*(1)H22 s(100.00%) 0.000899306 - 0.565999864 Hartree
254 RY*(1)H23 s(100.00%) 0.001456675 - 0.674931919 Hartree
255 RY*(1)C24 s(0.93%)p99.67(92.37%)d7.24(6.71%) 0.006659559 - 1.237581634 Hartree
256 RY*(2)C24 s(0.18%)p99.99(99.44%)d2.17(0.38%) 0.003858038 - 0.838936350 Hartree
257 RY*(3)C24 s(51.80%)p0.89(46.01%)d0.04(2.19%) 0.001607792 - 1.043699341 Hartree
258 RY*(4)C24 s(35.20%)p1.42(49.85%)d0.42(14.95%) 0.000989817 - 1.076099094 Hartree
259 RY*(5)C24 s(1.26%)p0.35(0.45%)d77.95(98.29%) 0.000635209 - 1.919468471 Hartree
260 RY*(6)C24 s(8.40%)p0.34(2.83%)d10.56(88.77%) 0.000263890 - 1.999227586 Hartree
261 RY*(7)C24 s(1.24%)p1.72(2.13%)d78.18(96.64%) 0.000201843 - 2.105208616 Hartree
262 RY*(8)C24 s(10.38%)p0.59(6.09%)d8.05(83.53%) 0.000085008 - 2.261058128 Hartree
263 RY*(9)C24 s(40.74%)p0.01(0.50%)d1.44(58.75%) 0.000047346 - 3.192764441 Hartree
264 RY*(10)C24 s(49.94%)p0.01(0.42%)d0.99(49.63%) 0.000014444 - 3.324771484 Hartree
265 RY*(1)C25 s(0.08%)p99.99(94.22%)d74.14(5.70%) 0.006467537 - 1.227077128 Hartree
266 RY*(2)C25 s(0.04%)p99.99(97.96%)d56.56(2.01%) 0.002792879 - 0.782511617 Hartree
267 RY*(3)C25 s(0.32%)p99.99(48.18%)d99.99(51.49%) 0.000735587 - 1.311946003 Hartree
268 RY*(4)C25 s(0.44%)p99.99(47.01%)d99.99(52.55%) 0.000478974 - 1.312767965 Hartree
269 RY*(5)C25 s(98.11%)p0.00(0.10%)d0.02(1.79%) 0.000330613 - 1.065544611 Hartree
270 RY*(6)C25 s(0.46%)p5.26(2.40%)d99.99(97.15%) 0.000112733 - 2.349324649 Hartree
271 RY*(7)C25 s(51.83%)p0.01(0.49%)d0.92(47.67%) 0.000052616 - 3.244797407 Hartree
272 RY*(8)C25 s(42.10%)p0.02(1.04%)d1.35(56.85%) 0.000012147 - 2.987616352 Hartree
273 RY*(9)C25 s(3.32%)p1.14(3.79%)d27.97(92.89%) 0.000019383 - 2.247477754 Hartree
274 RY*(10)C25 s(3.32%)p1.49(4.94%)d27.59(91.74%) 0.000021853 - 2.043485738 Hartree
275 RY*(1)C26 s(0.35%)p99.99(92.41%)d20.83(7.24%) 0.004999538 - 1.268515484 Hartree
276 RY*(2)C26 s(0.13%)p99.99(98.36%)d11.63(1.51%) 0.002835015 - 0.712170355 Hartree
277 RY*(3)C26 s(0.15%)p8.19(1.19%)d99.99(98.67%) 0.000614357 - 1.931686445 Hartree
278 RY*(4)C26 s(0.76%)p99.99(86.81%)d16.44(12.44%) 0.000392842 - 0.749451667 Hartree
279 RY*(5)C26 s(96.10%)p0.01(0.90%)d0.03(3.00%) 0.000248623 - 1.139775525 Hartree
280 RY*(6)C26 s(0.04%)p39.33(1.56%)d99.99(98.40%) 0.000105528 - 2.365873621 Hartree
281 RY*(7)C26 s(51.45%)p0.01(0.28%)d0.94(48.26%) 0.000046482 - 3.365927820 Hartree
282 RY*(8)C26 s(45.42%)p0.03(1.15%)d1.18(53.43%) 0.000006350 - 3.019928286 Hartree
283 RY*(9)C26 s(3.60%)p2.92(10.53%)d23.84(85.87%) 0.000002598 - 1.821893421 Hartree
284 RY*(10)C26 s(2.04%)p3.41(6.95%)d44.60(91.01%) 0.000011913 - 2.071212465 Hartree
285 RY*(1)C27 s(0.55%)p99.99(91.92%)d13.77(7.53%) 0.004778205 - 1.274071061 Hartree
286 RY*(2)C27 s(0.00%)p1.00(98.40%)d0.02(1.60%) 0.002758605 - 0.711674776 Hartree
287 RY*(3)C27 s(0.01%)p99.99(2.00%)d99.99(97.99%) 0.000618277 - 1.919114198 Hartree
288 RY*(4)C27 s(0.00%)p1.00(88.68%)d0.13(11.32%) 0.000467751 - 0.735560521 Hartree
289 RY*(5)C27 s(96.52%)p0.00(0.09%)d0.04(3.39%) 0.000253428 - 1.089174811 Hartree
290 RY*(6)C27 s(0.00%)p1.00(1.65%)d59.75(98.35%) 0.000104772 - 2.363434586 Hartree
291 RY*(7)C27 s(56.41%)p0.00(0.19%)d0.77(43.41%) 0.000047471 - 3.474633828 Hartree
292 RY*(8)C27 s(44.03%)p0.01(0.23%)d1.27(55.74%) 0.000007295 - 3.039429523 Hartree
293 RY*(9)C27 s(1.33%)p6.52(8.65%)d67.84(90.02%) 0.000006988 - 1.912738771 Hartree
294 RY*(10)C27 s(1.19%)p7.02(8.33%)d76.20(90.48%) 0.000006943 - 1.900530237 Hartree
295 RY*(1)C28 s(0.50%)p99.99(92.43%)d14.05(7.06%) 0.005099525 - 1.270808190 Hartree
296 RY*(2)C28 s(0.06%)p99.99(98.50%)d25.23(1.44%) 0.002803449 - 0.715073056 Hartree
297 RY*(3)C28 s(0.20%)p9.71(1.93%)d99.99(97.87%) 0.000618102 - 1.922968160 Hartree
298 RY*(4)C28 s(0.27%)p99.99(86.74%)d48.66(12.99%) 0.000396469 - 0.755605644 Hartree
299 RY*(5)C28 s(96.00%)p0.00(0.33%)d0.04(3.67%) 0.000254486 - 1.153374723 Hartree
300 RY*(6)C28 s(0.40%)p3.73(1.50%)d99.99(98.10%) 0.000109690 - 2.360288155 Hartree
301 RY*(7)C28 s(53.77%)p0.01(0.30%)d0.85(45.93%) 0.000046943 - 3.420179679 Hartree
302 RY*(8)C28 s(20.70%)p0.14(2.92%)d3.69(76.37%) 0.000007558 - 2.523463390 Hartree
303 RY*(9)C28 s(26.28%)p0.22(5.75%)d2.59(67.97%) 0.000009276 - 2.488944920 Hartree
304 RY*(10)C28 s(1.85%)p5.25(9.74%)d47.71(88.41%) 0.000006390 - 1.860270226 Hartree
305 RY*(1)C29 s(0.08%)p99.99(93.77%)d80.21(6.15%) 0.005959539 - 1.254257636 Hartree
306 RY*(2)C29 s(1.22%)p78.81(96.20%)d2.11(2.58%) 0.002995652 - 0.815925533 Hartree
307 RY*(3)C29 s(8.92%)p6.79(60.57%)d3.42(30.51%) 0.000843567 - 1.087923178 Hartree
308 RY*(4)C29 s(67.60%)p0.02(1.50%)d0.46(30.90%) 0.000671036 - 1.340738067 Hartree
309 RY*(5)C29 s(19.19%)p1.83(35.06%)d2.38(45.75%) 0.000413803 - 1.310317519 Hartree
310 RY*(6)C29 s(0.45%)p5.46(2.43%)d99.99(97.12%) 0.000103534 - 2.377561050 Hartree
311 RY*(7)C29 s(62.39%)p0.01(0.38%)d0.60(37.23%) 0.000052511 - 3.474837483 Hartree
312 RY*(8)C29 s(0.98%)p4.02(3.96%)d96.51(95.05%) 0.000028625 - 1.857577635 Hartree
313 RY*(9)C29 s(26.68%)p0.02(0.43%)d2.73(72.89%) 0.000017147 - 2.775057948 Hartree
314 RY*(10)C29 s(12.52%)p0.47(5.85%)d6.52(81.64%) 0.000021094 - 2.418817595 Hartree
315 RY*(1)H30 s(100.00%) 0.001456675 - 0.674931919 Hartree
316 RY*(1)H31 s(100.00%) 0.000899306 - 0.565999864 Hartree
317 RY*(1)H32 s(100.00%) 0.000848104 - 0.564200444 Hartree
318 RY*(1)H33 s(100.00%) 0.000885222 - 0.566115125 Hartree
319 RY*(1)H34 s(100.00%) 0.001072852 - 0.603532317 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)P1-C2 1, 2 1.956288336 - -0.536415701 Hartree
2 BD(1)P1-C13 3, 4 1.956288336 - -0.536415701 Hartree
3 BD(1)P1-C24 5, 6 1.956288336 - -0.536415701 Hartree
4 BD(1)C2-C3 7, 8 1.977367631 - -0.687331433 Hartree
5 BD(1)C2-C7 9, 10 1.978517701 - -0.689933723 Hartree
6 BD(2)C2-C7 11, 12 1.663876228 - -0.242999553 Hartree
7 BD(1)C3-C4 13, 14 1.979046511 - -0.686067452 Hartree
8 BD(2)C3-C4 15, 16 1.662982302 - -0.241079082 Hartree
9 BD(1)C3-H12 17, 18 1.981732798 - -0.512410648 Hartree
10 BD(1)C4-C5 19, 20 1.980998465 - -0.684724307 Hartree
11 BD(1)C4-H11 21, 22 1.982692727 - -0.515560777 Hartree
12 BD(1)C5-C6 23, 24 1.981208135 - -0.685259678 Hartree
13 BD(2)C5-C6 25, 26 1.659055107 - -0.241126919 Hartree
14 BD(1)C5-H10 27, 28 1.983168923 - -0.517141839 Hartree
15 BD(1)C6-C7 29, 30 1.978279143 - -0.684205469 Hartree
16 BD(1)C6-H9 31, 32 1.982660666 - -0.515080248 Hartree
17 BD(1)C7-H8 33, 34 1.982190727 - -0.511768082 Hartree
18 BD(1)C13-C14 35, 36 1.978517701 - -0.689933723 Hartree
19 BD(2)C13-C14 37, 38 1.663876228 - -0.242999553 Hartree
20 BD(1)C13-C18 39, 40 1.977367631 - -0.687331433 Hartree
21 BD(1)C14-C15 41, 42 1.978279143 - -0.684205469 Hartree
22 BD(1)C14-H23 43, 44 1.982190728 - -0.511768082 Hartree
23 BD(1)C15-C16 45, 46 1.981208135 - -0.685259679 Hartree
24 BD(2)C15-C16 47, 48 1.659055107 - -0.241126919 Hartree
25 BD(1)C15-H22 49, 50 1.982660666 - -0.515080248 Hartree
26 BD(1)C16-C17 51, 52 1.980998466 - -0.684724307 Hartree
27 BD(1)C16-H21 53, 54 1.983168923 - -0.517141839 Hartree
28 BD(1)C17-C18 55, 56 1.979046511 - -0.686067452 Hartree
29 BD(2)C17-C18 57, 58 1.662982302 - -0.241079082 Hartree
30 BD(1)C17-H20 59, 60 1.982692726 - -0.515560777 Hartree
31 BD(1)C18-H19 61, 62 1.981732798 - -0.512410648 Hartree
32 BD(1)C24-C25 63, 64 1.977367630 - -0.687331433 Hartree
33 BD(1)C24-C29 65, 66 1.978517701 - -0.689933723 Hartree
34 BD(2)C24-C29 67, 68 1.663876228 - -0.242999553 Hartree
35 BD(1)C25-C26 69, 70 1.979046511 - -0.686067452 Hartree
36 BD(2)C25-C26 71, 72 1.662982302 - -0.241079082 Hartree
37 BD(1)C25-H34 73, 74 1.981732798 - -0.512410648 Hartree
38 BD(1)C26-C27 75, 76 1.980998465 - -0.684724307 Hartree
39 BD(1)C26-H33 77, 78 1.982692727 - -0.515560777 Hartree
40 BD(1)C27-C28 79, 80 1.981208135 - -0.685259678 Hartree
41 BD(2)C27-C28 81, 82 1.659055107 - -0.241126919 Hartree
42 BD(1)C27-H32 83, 84 1.983168923 - -0.517141839 Hartree
43 BD(1)C28-C29 85, 86 1.978279143 - -0.684205469 Hartree
44 BD(1)C28-H31 87, 88 1.982660666 - -0.515080248 Hartree
45 BD(1)C29-H30 89, 90 1.982190728 - -0.511768082 Hartree
46 CR(1)P1 91 1.999999045 - -76.055493712 Hartree
47 CR(2)P1 92 1.998902775 - -7.370829173 Hartree
48 CR(3)P1 93 1.999821972 - -4.702804918 Hartree
49 CR(4)P1 94 1.999821972 - -4.702804918 Hartree
50 CR(5)P1 95 1.999875833 - -4.700005402 Hartree
51 CR(1)C2 96 1.998931921 - -10.051227673 Hartree
52 CR(1)C3 97 1.999020251 - -10.040118243 Hartree
53 CR(1)C4 98 1.999091789 - -10.043086401 Hartree
54 CR(1)C5 99 1.999095649 - -10.044672617 Hartree
55 CR(1)C6 100 1.999091971 - -10.043218002 Hartree
56 CR(1)C7 101 1.999004875 - -10.037901738 Hartree
57 CR(1)C13 102 1.998931921 - -10.051227673 Hartree
58 CR(1)C14 103 1.999004875 - -10.037901738 Hartree
59 CR(1)C15 104 1.999091971 - -10.043218002 Hartree
60 CR(1)C16 105 1.999095649 - -10.044672617 Hartree
61 CR(1)C17 106 1.999091789 - -10.043086401 Hartree
62 CR(1)C18 107 1.999020251 - -10.040118243 Hartree
63 CR(1)C24 108 1.998931921 - -10.051227673 Hartree
64 CR(1)C25 109 1.999020251 - -10.040118243 Hartree
65 CR(1)C26 110 1.999091789 - -10.043086401 Hartree
66 CR(1)C27 111 1.999095649 - -10.044672617 Hartree
67 CR(1)C28 112 1.999091971 - -10.043218002 Hartree
68 CR(1)C29 113 1.999004875 - -10.037901738 Hartree
69 LP(1)P1 114 1.917109455 - -0.368146964 Hartree
70 RY*(1)P1 115 0.004865449 - 0.930469715 Hartree
71 RY*(2)P1 116 0.004865449 - 0.930469715 Hartree
72 RY*(3)P1 117 0.004166672 - 0.644839863 Hartree
73 RY*(4)P1 118 0.001111381 - 0.909844815 Hartree
74 RY*(5)P1 119 0.001111381 - 0.909844815 Hartree
75 RY*(6)P1 120 0.000983832 - 0.853197865 Hartree
76 RY*(7)P1 121 0.000329903 - 0.831397610 Hartree
77 RY*(8)P1 122 0.000329903 - 0.831397610 Hartree
78 RY*(9)P1 123 0.000139440 - 0.901276944 Hartree
79 RY*(10)P1 124 0.000003581 - 3.503141390 Hartree
80 RY*(1)C2 125 0.006659559 - 1.237581634 Hartree
81 RY*(2)C2 126 0.003858038 - 0.838936350 Hartree
82 RY*(3)C2 127 0.001607792 - 1.043699341 Hartree
83 RY*(4)C2 128 0.000989817 - 1.076099094 Hartree
84 RY*(5)C2 129 0.000635209 - 1.919468471 Hartree
85 RY*(6)C2 130 0.000263890 - 1.999227586 Hartree
86 RY*(7)C2 131 0.000201843 - 2.105208616 Hartree
87 RY*(8)C2 132 0.000085008 - 2.261058128 Hartree
88 RY*(9)C2 133 0.000047346 - 3.192764442 Hartree
89 RY*(10)C2 134 0.000014444 - 3.324771484 Hartree
90 RY*(1)C3 135 0.006467537 - 1.227077128 Hartree
91 RY*(2)C3 136 0.002792879 - 0.782511617 Hartree
92 RY*(3)C3 137 0.000735587 - 1.311946003 Hartree
93 RY*(4)C3 138 0.000478974 - 1.312767965 Hartree
94 RY*(5)C3 139 0.000330613 - 1.065544611 Hartree
95 RY*(6)C3 140 0.000112733 - 2.349324648 Hartree
96 RY*(7)C3 141 0.000052616 - 3.244797406 Hartree
97 RY*(8)C3 142 0.000012130 - 3.010182850 Hartree
98 RY*(9)C3 143 0.000019274 - 2.261498667 Hartree
99 RY*(10)C3 144 0.000021978 - 2.006898327 Hartree
100 RY*(1)C4 145 0.004999538 - 1.268515484 Hartree
101 RY*(2)C4 146 0.002835015 - 0.712170355 Hartree
102 RY*(3)C4 147 0.000614357 - 1.931686445 Hartree
103 RY*(4)C4 148 0.000392842 - 0.749451667 Hartree
104 RY*(5)C4 149 0.000248623 - 1.139775525 Hartree
105 RY*(6)C4 150 0.000105528 - 2.365873621 Hartree
106 RY*(7)C4 151 0.000046482 - 3.365927820 Hartree
107 RY*(8)C4 152 0.000010059 - 2.194322150 Hartree
108 RY*(9)C4 153 0.000003634 - 1.828627908 Hartree
109 RY*(10)C4 154 0.000007168 - 2.890084115 Hartree
110 RY*(1)C5 155 0.004778205 - 1.274071061 Hartree
111 RY*(2)C5 156 0.002758605 - 0.711674776 Hartree
112 RY*(3)C5 157 0.000618277 - 1.919114198 Hartree
113 RY*(4)C5 158 0.000467751 - 0.735560521 Hartree
114 RY*(5)C5 159 0.000253428 - 1.089174811 Hartree
115 RY*(6)C5 160 0.000104772 - 2.363434586 Hartree
116 RY*(7)C5 161 0.000047471 - 3.474633827 Hartree
117 RY*(8)C5 162 0.000013199 - 2.112915842 Hartree
118 RY*(9)C5 163 0.000000349 - 1.740334124 Hartree
119 RY*(10)C5 164 0.000007677 - 2.999448567 Hartree
120 RY*(1)C6 165 0.005099525 - 1.270808190 Hartree
121 RY*(2)C6 166 0.002803449 - 0.715073056 Hartree
122 RY*(3)C6 167 0.000618102 - 1.922968160 Hartree
123 RY*(4)C6 168 0.000396469 - 0.755605644 Hartree
124 RY*(5)C6 169 0.000254486 - 1.153374723 Hartree
125 RY*(6)C6 170 0.000109690 - 2.360288155 Hartree
126 RY*(7)C6 171 0.000046943 - 3.420179677 Hartree
127 RY*(8)C6 172 0.000007436 - 2.613891212 Hartree
128 RY*(9)C6 173 0.000009627 - 2.401817382 Hartree
129 RY*(10)C6 174 0.000006161 - 1.856969944 Hartree
130 RY*(1)C7 175 0.005959539 - 1.254257636 Hartree
131 RY*(2)C7 176 0.002995652 - 0.815925533 Hartree
132 RY*(3)C7 177 0.000843567 - 1.087923178 Hartree
133 RY*(4)C7 178 0.000671036 - 1.340738067 Hartree
134 RY*(5)C7 179 0.000413803 - 1.310317519 Hartree
135 RY*(6)C7 180 0.000103534 - 2.377561050 Hartree
136 RY*(7)C7 181 0.000052511 - 3.474837483 Hartree
137 RY*(8)C7 182 0.000032217 - 2.107099462 Hartree
138 RY*(9)C7 183 0.000016265 - 2.915016323 Hartree
139 RY*(10)C7 184 0.000018383 - 2.029337393 Hartree
140 RY*(1)H8 185 0.001456675 - 0.674931919 Hartree
141 RY*(1)H9 186 0.000899306 - 0.565999864 Hartree
142 RY*(1)H10 187 0.000848104 - 0.564200444 Hartree
143 RY*(1)H11 188 0.000885222 - 0.566115125 Hartree
144 RY*(1)H12 189 0.001072852 - 0.603532317 Hartree
145 RY*(1)C13 190 0.006659559 - 1.237581634 Hartree
146 RY*(2)C13 191 0.003858038 - 0.838936350 Hartree
147 RY*(3)C13 192 0.001607792 - 1.043699341 Hartree
148 RY*(4)C13 193 0.000989817 - 1.076099094 Hartree
149 RY*(5)C13 194 0.000635209 - 1.919468471 Hartree
150 RY*(6)C13 195 0.000263890 - 1.999227586 Hartree
151 RY*(7)C13 196 0.000201843 - 2.105208616 Hartree
152 RY*(8)C13 197 0.000085008 - 2.261058126 Hartree
153 RY*(9)C13 198 0.000047346 - 3.192764439 Hartree
154 RY*(10)C13 199 0.000014444 - 3.324771488 Hartree
155 RY*(1)C14 200 0.005959539 - 1.254257636 Hartree
156 RY*(2)C14 201 0.002995652 - 0.815925533 Hartree
157 RY*(3)C14 202 0.000843567 - 1.087923178 Hartree
158 RY*(4)C14 203 0.000671036 - 1.340738067 Hartree
159 RY*(5)C14 204 0.000413803 - 1.310317520 Hartree
160 RY*(6)C14 205 0.000103534 - 2.377561050 Hartree
161 RY*(7)C14 206 0.000052511 - 3.474837486 Hartree
162 RY*(8)C14 207 0.000032217 - 2.107099457 Hartree
163 RY*(9)C14 208 0.000017603 - 2.594704302 Hartree
164 RY*(10)C14 209 0.000017045 - 2.349649416 Hartree
165 RY*(1)C15 210 0.005099525 - 1.270808190 Hartree
166 RY*(2)C15 211 0.002803449 - 0.715073056 Hartree
167 RY*(3)C15 212 0.000618102 - 1.922968160 Hartree
168 RY*(4)C15 213 0.000396469 - 0.755605644 Hartree
169 RY*(5)C15 214 0.000254486 - 1.153374723 Hartree
170 RY*(6)C15 215 0.000109690 - 2.360288155 Hartree
171 RY*(7)C15 216 0.000046943 - 3.420179679 Hartree
172 RY*(8)C15 217 0.000008213 - 2.785287387 Hartree
173 RY*(9)C15 218 0.000008663 - 2.227390652 Hartree
174 RY*(10)C15 219 0.000006347 - 1.860000497 Hartree
175 RY*(1)C16 220 0.004778205 - 1.274071061 Hartree
176 RY*(2)C16 221 0.002758605 - 0.711674776 Hartree
177 RY*(3)C16 222 0.000618277 - 1.919114198 Hartree
178 RY*(4)C16 223 0.000467751 - 0.735560521 Hartree
179 RY*(5)C16 224 0.000253428 - 1.089174811 Hartree
180 RY*(6)C16 225 0.000104772 - 2.363434586 Hartree
181 RY*(7)C16 226 0.000047471 - 3.474633827 Hartree
182 RY*(8)C16 227 0.000009211 - 2.434541479 Hartree
183 RY*(9)C16 228 0.000003158 - 1.837806156 Hartree
184 RY*(10)C16 229 0.000008857 - 2.580350897 Hartree
185 RY*(1)C17 230 0.004999538 - 1.268515484 Hartree
186 RY*(2)C17 231 0.002835015 - 0.712170355 Hartree
187 RY*(3)C17 232 0.000614357 - 1.931686445 Hartree
188 RY*(4)C17 233 0.000392842 - 0.749451667 Hartree
189 RY*(5)C17 234 0.000248623 - 1.139775525 Hartree
190 RY*(6)C17 235 0.000105528 - 2.365873621 Hartree
191 RY*(7)C17 236 0.000046482 - 3.365927819 Hartree
192 RY*(8)C17 237 0.000010980 - 2.127151016 Hartree
193 RY*(9)C17 238 0.000002509 - 1.952972152 Hartree
194 RY*(10)C17 239 0.000007371 - 2.832911005 Hartree
195 RY*(1)C18 240 0.006467537 - 1.227077128 Hartree
196 RY*(2)C18 241 0.002792879 - 0.782511617 Hartree
197 RY*(3)C18 242 0.000735587 - 1.311946003 Hartree
198 RY*(4)C18 243 0.000478974 - 1.312767965 Hartree
199 RY*(5)C18 244 0.000330613 - 1.065544611 Hartree
200 RY*(6)C18 245 0.000112733 - 2.349324648 Hartree
201 RY*(7)C18 246 0.000052616 - 3.244797408 Hartree
202 RY*(8)C18 247 0.000017500 - 2.476830363 Hartree
203 RY*(9)C18 248 0.000014098 - 2.760052594 Hartree
204 RY*(10)C18 249 0.000021784 - 2.041696884 Hartree
205 RY*(1)H19 250 0.001072852 - 0.603532317 Hartree
206 RY*(1)H20 251 0.000885222 - 0.566115125 Hartree
207 RY*(1)H21 252 0.000848104 - 0.564200444 Hartree
208 RY*(1)H22 253 0.000899306 - 0.565999864 Hartree
209 RY*(1)H23 254 0.001456675 - 0.674931919 Hartree
210 RY*(1)C24 255 0.006659559 - 1.237581634 Hartree
211 RY*(2)C24 256 0.003858038 - 0.838936350 Hartree
212 RY*(3)C24 257 0.001607792 - 1.043699341 Hartree
213 RY*(4)C24 258 0.000989817 - 1.076099094 Hartree
214 RY*(5)C24 259 0.000635209 - 1.919468471 Hartree
215 RY*(6)C24 260 0.000263890 - 1.999227586 Hartree
216 RY*(7)C24 261 0.000201843 - 2.105208616 Hartree
217 RY*(8)C24 262 0.000085008 - 2.261058128 Hartree
218 RY*(9)C24 263 0.000047346 - 3.192764441 Hartree
219 RY*(10)C24 264 0.000014444 - 3.324771484 Hartree
220 RY*(1)C25 265 0.006467537 - 1.227077128 Hartree
221 RY*(2)C25 266 0.002792879 - 0.782511617 Hartree
222 RY*(3)C25 267 0.000735587 - 1.311946003 Hartree
223 RY*(4)C25 268 0.000478974 - 1.312767965 Hartree
224 RY*(5)C25 269 0.000330613 - 1.065544611 Hartree
225 RY*(6)C25 270 0.000112733 - 2.349324649 Hartree
226 RY*(7)C25 271 0.000052616 - 3.244797407 Hartree
227 RY*(8)C25 272 0.000012147 - 2.987616352 Hartree
228 RY*(9)C25 273 0.000019383 - 2.247477754 Hartree
229 RY*(10)C25 274 0.000021853 - 2.043485738 Hartree
230 RY*(1)C26 275 0.004999538 - 1.268515484 Hartree
231 RY*(2)C26 276 0.002835015 - 0.712170355 Hartree
232 RY*(3)C26 277 0.000614357 - 1.931686445 Hartree
233 RY*(4)C26 278 0.000392842 - 0.749451667 Hartree
234 RY*(5)C26 279 0.000248623 - 1.139775525 Hartree
235 RY*(6)C26 280 0.000105528 - 2.365873621 Hartree
236 RY*(7)C26 281 0.000046482 - 3.365927820 Hartree
237 RY*(8)C26 282 0.000006350 - 3.019928286 Hartree
238 RY*(9)C26 283 0.000002598 - 1.821893421 Hartree
239 RY*(10)C26 284 0.000011913 - 2.071212465 Hartree
240 RY*(1)C27 285 0.004778205 - 1.274071061 Hartree
241 RY*(2)C27 286 0.002758605 - 0.711674776 Hartree
242 RY*(3)C27 287 0.000618277 - 1.919114198 Hartree
243 RY*(4)C27 288 0.000467751 - 0.735560521 Hartree
244 RY*(5)C27 289 0.000253428 - 1.089174811 Hartree
245 RY*(6)C27 290 0.000104772 - 2.363434586 Hartree
246 RY*(7)C27 291 0.000047471 - 3.474633828 Hartree
247 RY*(8)C27 292 0.000007295 - 3.039429523 Hartree
248 RY*(9)C27 293 0.000006988 - 1.912738771 Hartree
249 RY*(10)C27 294 0.000006943 - 1.900530237 Hartree
250 RY*(1)C28 295 0.005099525 - 1.270808190 Hartree
251 RY*(2)C28 296 0.002803449 - 0.715073056 Hartree
252 RY*(3)C28 297 0.000618102 - 1.922968160 Hartree
253 RY*(4)C28 298 0.000396469 - 0.755605644 Hartree
254 RY*(5)C28 299 0.000254486 - 1.153374723 Hartree
255 RY*(6)C28 300 0.000109690 - 2.360288155 Hartree
256 RY*(7)C28 301 0.000046943 - 3.420179679 Hartree
257 RY*(8)C28 302 0.000007558 - 2.523463390 Hartree
258 RY*(9)C28 303 0.000009276 - 2.488944920 Hartree
259 RY*(10)C28 304 0.000006390 - 1.860270226 Hartree
260 RY*(1)C29 305 0.005959539 - 1.254257636 Hartree
261 RY*(2)C29 306 0.002995652 - 0.815925533 Hartree
262 RY*(3)C29 307 0.000843567 - 1.087923178 Hartree
263 RY*(4)C29 308 0.000671036 - 1.340738067 Hartree
264 RY*(5)C29 309 0.000413803 - 1.310317519 Hartree
265 RY*(6)C29 310 0.000103534 - 2.377561050 Hartree
266 RY*(7)C29 311 0.000052511 - 3.474837483 Hartree
267 RY*(8)C29 312 0.000028625 - 1.857577635 Hartree
268 RY*(9)C29 313 0.000017147 - 2.775057948 Hartree
269 RY*(10)C29 314 0.000021094 - 2.418817595 Hartree
270 RY*(1)H30 315 0.001456675 - 0.674931919 Hartree
271 RY*(1)H31 316 0.000899306 - 0.565999864 Hartree
272 RY*(1)H32 317 0.000848104 - 0.564200444 Hartree
273 RY*(1)H33 318 0.000885222 - 0.566115125 Hartree
274 RY*(1)H34 319 0.001072852 - 0.603532317 Hartree
275 BD*(1)P1-C2 0.038727146 - 0.234047682 Hartree
276 BD*(1)P1-C13 0.038727146 - 0.234047682 Hartree
277 BD*(1)P1-C24 0.038727146 - 0.234047682 Hartree
278 BD*(1)C2-C3 0.021484173 - 0.571473274 Hartree
279 BD*(1)C2-C7 0.025449574 - 0.575895126 Hartree
280 BD*(2)C2-C7 0.365510950 β 0.032764733 Hartree
281 BD*(1)C3-C4 0.017125277 β 0.589621271 Hartree
282 BD*(2)C3-C4 0.315825152 β 0.040989956 Hartree
283 BD*(1)C3-H12 0.014243282 β 0.480958512 Hartree
284 BD*(1)C4-C5 0.015787262 β 0.584048990 Hartree
285 BD*(1)C4-H11 0.012209619 β 0.477778444 Hartree
286 BD*(1)C5-C6 0.015773894 β 0.585106343 Hartree
287 BD*(2)C5-C6 0.329380511 β 0.039905543 Hartree
288 BD*(1)C5-H10 0.012186840 β 0.477644301 Hartree
289 BD*(1)C6-C7 0.017112173 β 0.588749278 Hartree
290 BD*(1)C6-H9 0.012394457 β 0.477689695 Hartree
291 BD*(1)C7-H8 0.015354345 β 0.489672975 Hartree
292 BD*(1)C13-C14 0.025449574 β 0.575895126 Hartree
293 BD*(2)C13-C14 0.365510950 β 0.032764733 Hartree
294 BD*(1)C13-C18 0.021484173 β 0.571473274 Hartree
295 BD*(1)C14-C15 0.017112173 β 0.588749277 Hartree
296 BD*(1)C14-H23 0.015354345 β 0.489672975 Hartree
297 BD*(1)C15-C16 0.015773894 β 0.585106344 Hartree
298 BD*(2)C15-C16 0.329380511 β 0.039905543 Hartree
299 BD*(1)C15-H22 0.012394457 β 0.477689695 Hartree
300 BD*(1)C16-C17 0.015787262 β 0.584048990 Hartree
301 BD*(1)C16-H21 0.012186840 β 0.477644301 Hartree
302 BD*(1)C17-C18 0.017125277 β 0.589621271 Hartree
303 BD*(2)C17-C18 0.315825152 β 0.040989956 Hartree
304 BD*(1)C17-H20 0.012209619 β 0.477778444 Hartree
305 BD*(1)C18-H19 0.014243282 β 0.480958512 Hartree
306 BD*(1)C24-C25 0.021484173 β 0.571473274 Hartree
307 BD*(1)C24-C29 0.025449574 β 0.575895126 Hartree
308 BD*(2)C24-C29 0.365510950 β 0.032764733 Hartree
309 BD*(1)C25-C26 0.017125277 β 0.589621271 Hartree
310 BD*(2)C25-C26 0.315825152 β 0.040989956 Hartree
311 BD*(1)C25-H34 0.014243282 β 0.480958512 Hartree
312 BD*(1)C26-C27 0.015787262 β 0.584048990 Hartree
313 BD*(1)C26-H33 0.012209619 β 0.477778444 Hartree
314 BD*(1)C27-C28 0.015773894 β 0.585106343 Hartree
315 BD*(2)C27-C28 0.329380511 β 0.039905543 Hartree
316 BD*(1)C27-H32 0.012186840 β 0.477644301 Hartree
317 BD*(1)C28-C29 0.017112173 β 0.588749277 Hartree
318 BD*(1)C28-H31 0.012394457 β 0.477689695 Hartree
319 BD*(1)C29-H30 0.015354345 β 0.489672975 Hartree

Quote

WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT.