WebMO Job Summary

609864: CyJohnPhos, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C24H31P
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1274.59577931 Hartree
Dipole Moment 0.8930 Debye
Server batch (622895)
CPU time 1510.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.2157250 0.00719581144
b 0.1705862 0.00569014315
c 0.1505620 0.00502220773

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -77.06396 Ha
2 - 2 - -10.19862 Ha
3 - 2 - -10.19363 Ha
4 - 2 - -10.19348 Ha
5 - 2 - -10.18865 Ha
6 - 2 - -10.1883 Ha
7 - 2 - -10.18779 Ha
8 - 2 - -10.18679 Ha
9 - 2 - -10.18658 Ha
10 - 2 - -10.18601 Ha
11 - 2 - -10.18541 Ha
12 - 2 - -10.1851 Ha
13 - 2 - -10.18448 Ha
14 - 2 - -10.18426 Ha
15 - 2 - -10.18363 Ha
16 - 2 - -10.17923 Ha
17 - 2 - -10.17704 Ha
18 - 2 - -10.17534 Ha
19 - 2 - -10.17482 Ha
20 - 2 - -10.17411 Ha
21 - 2 - -10.17402 Ha
22 - 2 - -10.17373 Ha
23 - 2 - -10.17235 Ha
24 - 2 - -10.17206 Ha
25 - 2 - -10.17148 Ha
26 - 2 - -6.53115 Ha
27 - 2 - -4.69399 Ha
28 - 2 - -4.69345 Ha
29 - 2 - -4.68862 Ha
30 - 2 - -0.86157 Ha
31 - 2 - -0.83988 Ha
32 - 2 - -0.82507 Ha
33 - 2 - -0.8189 Ha
34 - 2 - -0.77083 Ha
35 - 2 - -0.75536 Ha
36 - 2 - -0.73871 Ha
37 - 2 - -0.73531 Ha
38 - 2 - -0.7327 Ha
39 - 2 - -0.7307 Ha
40 - 2 - -0.72832 Ha
41 - 2 - -0.71461 Ha
42 - 2 - -0.63736 Ha
43 - 2 - -0.61573 Ha
44 - 2 - -0.60529 Ha
45 - 2 - -0.60212 Ha
46 - 2 - -0.60127 Ha
47 - 2 - -0.59588 Ha
48 - 2 - -0.58881 Ha
49 - 2 - -0.57186 Ha
50 - 2 - -0.55685 Ha
51 - 2 - -0.54634 Ha
52 - 2 - -0.5223 Ha
53 - 2 - -0.50609 Ha
54 - 2 - -0.48727 Ha
55 - 2 - -0.47376 Ha
56 - 2 - -0.46523 Ha
57 - 2 - -0.45514 Ha
58 - 2 - -0.454 Ha
59 - 2 - -0.44041 Ha
60 - 2 - -0.4385 Ha
61 - 2 - -0.43534 Ha
62 - 2 - -0.4328 Ha
63 - 2 - -0.4308 Ha
64 - 2 - -0.43028 Ha
65 - 2 - -0.41465 Ha
66 - 2 - -0.41416 Ha
67 - 2 - -0.41254 Ha
68 - 2 - -0.4107 Ha
69 - 2 - -0.38529 Ha
70 - 2 - -0.3758 Ha
71 - 2 - -0.37165 Ha
72 - 2 - -0.37024 Ha
73 - 2 - -0.36864 Ha
74 - 2 - -0.36759 Ha
75 - 2 - -0.36348 Ha
76 - 2 - -0.35824 Ha
77 - 2 - -0.35259 Ha
78 - 2 - -0.34494 Ha
79 - 2 - -0.33957 Ha
80 - 2 - -0.33648 Ha
81 - 2 - -0.33583 Ha
82 - 2 - -0.33156 Ha
83 - 2 - -0.32952 Ha
84 - 2 - -0.32087 Ha
85 - 2 - -0.31409 Ha
86 - 2 - -0.29937 Ha
87 - 2 - -0.29473 Ha
88 - 2 - -0.29453 Ha
89 - 2 - -0.28999 Ha
90 - 2 - -0.27641 Ha
91 - 2 - -0.25772 Ha
92 - 2 - -0.25104 Ha
93 - 2 - -0.24352 Ha
94 - 2 - -0.23355 Ha
95 - 2 - -0.19867 Ha
96 - 0 - -0.01692 Ha
97 - 0 - -0.00749 Ha
98 - 0 - 0.00463 Ha
99 - 0 - 0.01684 Ha
100 - 0 - 0.0588 Ha
101 - 0 - 0.07047 Ha
102 - 0 - 0.08569 Ha
103 - 0 - 0.09319 Ha
104 - 0 - 0.0968 Ha
105 - 0 - 0.10429 Ha
106 - 0 - 0.10899 Ha
107 - 0 - 0.11452 Ha
108 - 0 - 0.13217 Ha
109 - 0 - 0.13525 Ha
110 - 0 - 0.13712 Ha
111 - 0 - 0.13892 Ha
112 - 0 - 0.14761 Ha
113 - 0 - 0.15163 Ha
114 - 0 - 0.15488 Ha
115 - 0 - 0.15585 Ha
116 - 0 - 0.16019 Ha
117 - 0 - 0.16128 Ha
118 - 0 - 0.16451 Ha
119 - 0 - 0.16922 Ha
120 - 0 - 0.17139 Ha
121 - 0 - 0.17612 Ha
122 - 0 - 0.17772 Ha
123 - 0 - 0.1812 Ha
124 - 0 - 0.18234 Ha
125 - 0 - 0.1851 Ha
126 - 0 - 0.18661 Ha
127 - 0 - 0.18784 Ha
128 - 0 - 0.19434 Ha
129 - 0 - 0.1954 Ha
130 - 0 - 0.19713 Ha
131 - 0 - 0.20539 Ha
132 - 0 - 0.20714 Ha
133 - 0 - 0.21742 Ha
134 - 0 - 0.22377 Ha
135 - 0 - 0.23015 Ha
136 - 0 - 0.23923 Ha
137 - 0 - 0.24571 Ha
138 - 0 - 0.24715 Ha
139 - 0 - 0.25188 Ha
140 - 0 - 0.25774 Ha
141 - 0 - 0.26433 Ha
142 - 0 - 0.2681 Ha
143 - 0 - 0.27174 Ha
144 - 0 - 0.2846 Ha
145 - 0 - 0.29011 Ha
146 - 0 - 0.29142 Ha
147 - 0 - 0.30018 Ha
148 - 0 - 0.30295 Ha
149 - 0 - 0.30891 Ha
150 - 0 - 0.31233 Ha
151 - 0 - 0.31719 Ha
152 - 0 - 0.32277 Ha
153 - 0 - 0.32678 Ha
154 - 0 - 0.33777 Ha
155 - 0 - 0.3732 Ha
156 - 0 - 0.37679 Ha
157 - 0 - 0.40293 Ha
158 - 0 - 0.42926 Ha
159 - 0 - 0.44895 Ha
160 - 0 - 0.4591 Ha
161 - 0 - 0.46902 Ha
162 - 0 - 0.49184 Ha
163 - 0 - 0.50798 Ha
164 - 0 - 0.51496 Ha
165 - 0 - 0.51883 Ha
166 - 0 - 0.52669 Ha
167 - 0 - 0.53932 Ha
168 - 0 - 0.54086 Ha
169 - 0 - 0.54307 Ha
170 - 0 - 0.54602 Ha
171 - 0 - 0.54808 Ha
172 - 0 - 0.55752 Ha
173 - 0 - 0.56014 Ha
174 - 0 - 0.56189 Ha
175 - 0 - 0.56608 Ha
176 - 0 - 0.57036 Ha
177 - 0 - 0.57329 Ha
178 - 0 - 0.57741 Ha
179 - 0 - 0.5835 Ha
180 - 0 - 0.59064 Ha
181 - 0 - 0.59948 Ha
182 - 0 - 0.5998 Ha
183 - 0 - 0.60408 Ha
184 - 0 - 0.60863 Ha
185 - 0 - 0.61151 Ha
186 - 0 - 0.61361 Ha
187 - 0 - 0.62109 Ha
188 - 0 - 0.62158 Ha
189 - 0 - 0.62292 Ha
190 - 0 - 0.62487 Ha
191 - 0 - 0.63439 Ha
192 - 0 - 0.64123 Ha
193 - 0 - 0.65111 Ha
194 - 0 - 0.65528 Ha
195 - 0 - 0.65637 Ha
196 - 0 - 0.65999 Ha
197 - 0 - 0.66564 Ha
198 - 0 - 0.66938 Ha
199 - 0 - 0.6874 Ha
200 - 0 - 0.69519 Ha
201 - 0 - 0.70671 Ha
202 - 0 - 0.71352 Ha
203 - 0 - 0.71416 Ha
204 - 0 - 0.71958 Ha
205 - 0 - 0.72153 Ha
206 - 0 - 0.74001 Ha
207 - 0 - 0.74614 Ha
208 - 0 - 0.75217 Ha
209 - 0 - 0.76012 Ha
210 - 0 - 0.777 Ha
211 - 0 - 0.78704 Ha
212 - 0 - 0.79815 Ha
213 - 0 - 0.80933 Ha
214 - 0 - 0.81126 Ha
215 - 0 - 0.81894 Ha
216 - 0 - 0.82429 Ha
217 - 0 - 0.83168 Ha
218 - 0 - 0.83347 Ha
219 - 0 - 0.83446 Ha
220 - 0 - 0.84199 Ha
221 - 0 - 0.84428 Ha
222 - 0 - 0.84438 Ha
223 - 0 - 0.85666 Ha
224 - 0 - 0.86028 Ha
225 - 0 - 0.86903 Ha
226 - 0 - 0.87258 Ha
227 - 0 - 0.87675 Ha
228 - 0 - 0.88174 Ha
229 - 0 - 0.88583 Ha
230 - 0 - 0.89402 Ha
231 - 0 - 0.90103 Ha
232 - 0 - 0.90318 Ha
233 - 0 - 0.90888 Ha
234 - 0 - 0.91121 Ha
235 - 0 - 0.91347 Ha
236 - 0 - 0.91872 Ha
237 - 0 - 0.92235 Ha
238 - 0 - 0.9286 Ha
239 - 0 - 0.93307 Ha
240 - 0 - 0.93818 Ha
241 - 0 - 0.94574 Ha
242 - 0 - 0.94802 Ha
243 - 0 - 0.95061 Ha
244 - 0 - 0.95828 Ha
245 - 0 - 0.95981 Ha
246 - 0 - 0.96491 Ha
247 - 0 - 0.97099 Ha
248 - 0 - 0.97687 Ha
249 - 0 - 0.98627 Ha
250 - 0 - 0.99731 Ha
251 - 0 - 1.00253 Ha
252 - 0 - 1.00415 Ha
253 - 0 - 1.00454 Ha
254 - 0 - 1.01191 Ha
255 - 0 - 1.02286 Ha
256 - 0 - 1.02834 Ha
257 - 0 - 1.03835 Ha
258 - 0 - 1.04173 Ha
259 - 0 - 1.05643 Ha
260 - 0 - 1.0652 Ha
261 - 0 - 1.06828 Ha
262 - 0 - 1.07795 Ha
263 - 0 - 1.08938 Ha
264 - 0 - 1.11021 Ha
265 - 0 - 1.11655 Ha
266 - 0 - 1.13748 Ha
267 - 0 - 1.14054 Ha
268 - 0 - 1.15159 Ha
269 - 0 - 1.16857 Ha
270 - 0 - 1.17974 Ha
271 - 0 - 1.18801 Ha
272 - 0 - 1.2004 Ha
273 - 0 - 1.21697 Ha
274 - 0 - 1.22261 Ha
275 - 0 - 1.23273 Ha
276 - 0 - 1.25289 Ha
277 - 0 - 1.27233 Ha
278 - 0 - 1.28326 Ha
279 - 0 - 1.29462 Ha
280 - 0 - 1.32433 Ha
281 - 0 - 1.33091 Ha
282 - 0 - 1.36037 Ha
283 - 0 - 1.39067 Ha
284 - 0 - 1.39348 Ha
285 - 0 - 1.40384 Ha
286 - 0 - 1.41577 Ha
287 - 0 - 1.42508 Ha
288 - 0 - 1.43993 Ha
289 - 0 - 1.44428 Ha
290 - 0 - 1.45256 Ha
291 - 0 - 1.4568 Ha
292 - 0 - 1.45959 Ha
293 - 0 - 1.46815 Ha
294 - 0 - 1.47747 Ha
295 - 0 - 1.48941 Ha
296 - 0 - 1.4978 Ha
297 - 0 - 1.50096 Ha
298 - 0 - 1.51117 Ha
299 - 0 - 1.51891 Ha
300 - 0 - 1.52583 Ha
301 - 0 - 1.53701 Ha
302 - 0 - 1.57636 Ha
303 - 0 - 1.59232 Ha
304 - 0 - 1.5983 Ha
305 - 0 - 1.62568 Ha
306 - 0 - 1.6422 Ha
307 - 0 - 1.69476 Ha
308 - 0 - 1.70796 Ha
309 - 0 - 1.71992 Ha
310 - 0 - 1.72921 Ha
311 - 0 - 1.73653 Ha
312 - 0 - 1.75252 Ha
313 - 0 - 1.76218 Ha
314 - 0 - 1.77004 Ha
315 - 0 - 1.7851 Ha
316 - 0 - 1.804 Ha
317 - 0 - 1.80755 Ha
318 - 0 - 1.81268 Ha
319 - 0 - 1.8307 Ha
320 - 0 - 1.84293 Ha
321 - 0 - 1.84507 Ha
322 - 0 - 1.86797 Ha
323 - 0 - 1.88693 Ha
324 - 0 - 1.8964 Ha
325 - 0 - 1.90068 Ha
326 - 0 - 1.90408 Ha
327 - 0 - 1.9077 Ha
328 - 0 - 1.92091 Ha
329 - 0 - 1.92764 Ha
330 - 0 - 1.92985 Ha
331 - 0 - 1.93408 Ha
332 - 0 - 1.94213 Ha
333 - 0 - 1.95253 Ha
334 - 0 - 1.95708 Ha
335 - 0 - 1.98801 Ha
336 - 0 - 1.99857 Ha
337 - 0 - 2.00309 Ha
338 - 0 - 2.00825 Ha
339 - 0 - 2.00954 Ha
340 - 0 - 2.02466 Ha
341 - 0 - 2.03103 Ha
342 - 0 - 2.04672 Ha
343 - 0 - 2.05156 Ha
344 - 0 - 2.06135 Ha
345 - 0 - 2.07063 Ha
346 - 0 - 2.07939 Ha
347 - 0 - 2.09146 Ha
348 - 0 - 2.10024 Ha
349 - 0 - 2.10578 Ha
350 - 0 - 2.12559 Ha
351 - 0 - 2.13509 Ha
352 - 0 - 2.13665 Ha
353 - 0 - 2.1476 Ha
354 - 0 - 2.15145 Ha
355 - 0 - 2.15881 Ha
356 - 0 - 2.16213 Ha
357 - 0 - 2.16517 Ha
358 - 0 - 2.16758 Ha
359 - 0 - 2.1772 Ha
360 - 0 - 2.22526 Ha
361 - 0 - 2.23885 Ha
362 - 0 - 2.2505 Ha
363 - 0 - 2.27133 Ha
364 - 0 - 2.28167 Ha
365 - 0 - 2.29529 Ha
366 - 0 - 2.30669 Ha
367 - 0 - 2.31456 Ha
368 - 0 - 2.32077 Ha
369 - 0 - 2.32906 Ha
370 - 0 - 2.33858 Ha
371 - 0 - 2.35894 Ha
372 - 0 - 2.36771 Ha
373 - 0 - 2.37079 Ha
374 - 0 - 2.37718 Ha
375 - 0 - 2.37861 Ha
376 - 0 - 2.38531 Ha
377 - 0 - 2.39369 Ha
378 - 0 - 2.3959 Ha
379 - 0 - 2.4012 Ha
380 - 0 - 2.40513 Ha
381 - 0 - 2.41186 Ha
382 - 0 - 2.41726 Ha
383 - 0 - 2.44077 Ha
384 - 0 - 2.45876 Ha
385 - 0 - 2.53289 Ha
386 - 0 - 2.57715 Ha
387 - 0 - 2.57898 Ha
388 - 0 - 2.59815 Ha
389 - 0 - 2.60096 Ha
390 - 0 - 2.60968 Ha
391 - 0 - 2.61453 Ha
392 - 0 - 2.62527 Ha
393 - 0 - 2.62719 Ha
394 - 0 - 2.66632 Ha
395 - 0 - 2.67181 Ha
396 - 0 - 2.67409 Ha
397 - 0 - 2.6849 Ha
398 - 0 - 2.71631 Ha
399 - 0 - 2.71877 Ha
400 - 0 - 2.72371 Ha
401 - 0 - 2.72496 Ha
402 - 0 - 2.7357 Ha
403 - 0 - 2.73989 Ha
404 - 0 - 2.74595 Ha
405 - 0 - 2.76042 Ha
406 - 0 - 2.77005 Ha
407 - 0 - 2.78365 Ha
408 - 0 - 2.79329 Ha
409 - 0 - 2.81523 Ha
410 - 0 - 2.82085 Ha
411 - 0 - 2.84345 Ha
412 - 0 - 2.99294 Ha
413 - 0 - 3.02287 Ha
414 - 0 - 3.14544 Ha
415 - 0 - 3.3557 Ha
416 - 0 - 3.43021 Ha
417 - 0 - 3.59583 Ha
418 - 0 - 4.09923 Ha
419 - 0 - 4.10106 Ha
420 - 0 - 4.12645 Ha
421 - 0 - 4.1377 Ha
422 - 0 - 4.14416 Ha
423 - 0 - 4.15582 Ha
424 - 0 - 4.20241 Ha
425 - 0 - 4.21146 Ha
426 - 0 - 4.26676 Ha
427 - 0 - 4.27182 Ha
428 - 0 - 4.29828 Ha
429 - 0 - 4.31475 Ha
430 - 0 - 4.3563 Ha
431 - 0 - 4.35944 Ha
432 - 0 - 4.39495 Ha
433 - 0 - 4.43974 Ha
434 - 0 - 4.55179 Ha
435 - 0 - 4.55489 Ha
436 - 0 - 4.56392 Ha
437 - 0 - 4.57502 Ha
438 - 0 - 4.60563 Ha
439 - 0 - 4.62854 Ha
440 - 0 - 4.6814 Ha
441 - 0 - 4.76618 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.54266  
2 C -0.46366  
3 C -0.45353  
4 C -0.45935  
5 C -0.45593  
6 C -0.45681  
7 H 0.24791  
8 H 0.22029  
9 H 0.22524  
10 H 0.23786  
11 H 0.22273  
12 H 0.23712  
13 H 0.22478  
14 H 0.23693  
15 H 0.22143  
16 H 0.24192  
17 H 0.25401  
18 P 0.85590  
19 C -0.32529  
20 C -0.04054  
21 C -0.05973  
22 C -0.22728  
23 C -0.23291  
24 C -0.23456  
25 C -0.23083  
26 C -0.20385  
27 H 0.24511  
28 H 0.23666  
29 H 0.23515  
30 H 0.23569  
31 H 0.23821  
32 C -0.21716  
33 C -0.22659  
34 C -0.22989  
35 C -0.23376  
36 H 0.23181  
37 H 0.23598  
38 H 0.23687  
39 H 0.24084  
40 C -0.55070  
41 C -0.45681  
42 C -0.46105  
43 C -0.45790  
44 C -0.46001  
45 C -0.46289  
46 H 0.23020  
47 H 0.24330  
48 H 0.23445  
49 H 0.23708  
50 H 0.22100  
51 H 0.23710  
52 H 0.23587  
53 H 0.23650  
54 H 0.23282  
55 H 0.23162  
56 H 0.24130  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999211560 - -10.050670139 Hartree
2 C1 Val(2S) 1.053645305 - -0.269681004 Hartree
3 C1 Ryd(3S) 0.002371193 - 1.562803579 Hartree
4 C1 Ryd(4S) 0.000028407 - 4.290401062 Hartree
5 C1 Val(2p) 1.218376785 - -0.086857653 Hartree
6 C1 Ryd(3p) 0.002372416 - 0.891673701 Hartree
7 C1 Val(2p) 1.189815453 - -0.140272152 Hartree
8 C1 Ryd(3p) 0.005804693 - 0.978677870 Hartree
9 C1 Val(2p) 1.063750428 - -0.079718154 Hartree
10 C1 Ryd(3p) 0.003247099 - 0.791959659 Hartree
11 C1 Ryd(3d) 0.000263611 - 1.984179860 Hartree
12 C1 Ryd(3d) 0.000462815 - 2.078789821 Hartree
13 C1 Ryd(3d) 0.000874577 - 2.177946351 Hartree
14 C1 Ryd(3d) 0.001452887 - 2.163036006 Hartree
15 C1 Ryd(3d) 0.000980783 - 2.171943589 Hartree
16 C2 Cor(1S) 1.999278785 - -10.034943582 Hartree
17 C2 Val(2S) 1.024942980 - -0.219828954 Hartree
18 C2 Ryd(3S) 0.001110590 - 1.529466857 Hartree
19 C2 Ryd(4S) 0.000022051 - 4.293958964 Hartree
20 C2 Val(2p) 1.203506360 - -0.068832272 Hartree
21 C2 Ryd(3p) 0.002752709 - 0.780403048 Hartree
22 C2 Val(2p) 1.089220996 - -0.062880028 Hartree
23 C2 Ryd(3p) 0.002741461 - 0.785375880 Hartree
24 C2 Val(2p) 1.133439509 - -0.065546852 Hartree
25 C2 Ryd(3p) 0.003084824 - 0.754980872 Hartree
26 C2 Ryd(3d) 0.000385312 - 1.997092626 Hartree
27 C2 Ryd(3d) 0.000428575 - 2.074879776 Hartree
28 C2 Ryd(3d) 0.000905116 - 2.134081643 Hartree
29 C2 Ryd(3d) 0.001085322 - 2.283322759 Hartree
30 C2 Ryd(3d) 0.000760397 - 2.183846751 Hartree
31 C3 Cor(1S) 1.999327360 - -10.038672990 Hartree
32 C3 Val(2S) 1.032954172 - -0.222968912 Hartree
33 C3 Ryd(3S) 0.000679262 - 1.490539888 Hartree
34 C3 Ryd(4S) 0.000020251 - 4.287630533 Hartree
35 C3 Val(2p) 1.218746992 - -0.069157089 Hartree
36 C3 Ryd(3p) 0.002911859 - 0.811738343 Hartree
37 C3 Val(2p) 1.041538452 - -0.054967976 Hartree
38 C3 Ryd(3p) 0.001726412 - 0.648318900 Hartree
39 C3 Val(2p) 1.148972436 - -0.064098287 Hartree
40 C3 Ryd(3p) 0.003085301 - 0.740488843 Hartree
41 C3 Ryd(3d) 0.000386118 - 1.966639958 Hartree
42 C3 Ryd(3d) 0.000615134 - 2.073388529 Hartree
43 C3 Ryd(3d) 0.000675563 - 2.151734355 Hartree
44 C3 Ryd(3d) 0.001080338 - 2.256231468 Hartree
45 C3 Ryd(3d) 0.000805878 - 2.139318474 Hartree
46 C4 Cor(1S) 1.999327409 - -10.037800868 Hartree
47 C4 Val(2S) 1.033525698 - -0.223252973 Hartree
48 C4 Ryd(3S) 0.000627892 - 1.473883926 Hartree
49 C4 Ryd(4S) 0.000020265 - 4.284738038 Hartree
50 C4 Val(2p) 1.193072642 - -0.066820099 Hartree
51 C4 Ryd(3p) 0.001972716 - 0.743723505 Hartree
52 C4 Val(2p) 1.182965249 - -0.066003491 Hartree
53 C4 Ryd(3p) 0.003632697 - 0.808003512 Hartree
54 C4 Val(2p) 1.039059821 - -0.055657979 Hartree
55 C4 Ryd(3p) 0.001593976 - 0.646598792 Hartree
56 C4 Ryd(3d) 0.000245231 - 1.978002225 Hartree
57 C4 Ryd(3d) 0.000458266 - 2.055288355 Hartree
58 C4 Ryd(3d) 0.000592701 - 2.154219784 Hartree
59 C4 Ryd(3d) 0.001346261 - 2.228515380 Hartree
60 C4 Ryd(3d) 0.000913352 - 2.170607282 Hartree
61 C5 Cor(1S) 1.999327447 - -10.037545174 Hartree
62 C5 Val(2S) 1.032958174 - -0.222240203 Hartree
63 C5 Ryd(3S) 0.000672626 - 1.481353609 Hartree
64 C5 Ryd(4S) 0.000020124 - 4.291503817 Hartree
65 C5 Val(2p) 1.202534683 - -0.067251564 Hartree
66 C5 Ryd(3p) 0.002421524 - 0.773524310 Hartree
67 C5 Val(2p) 1.080035112 - -0.057102110 Hartree
68 C5 Ryd(3p) 0.002204590 - 0.682199605 Hartree
69 C5 Val(2p) 1.129049505 - -0.061778682 Hartree
70 C5 Ryd(3p) 0.003140255 - 0.748297170 Hartree
71 C5 Ryd(3d) 0.000388032 - 1.979650070 Hartree
72 C5 Ryd(3d) 0.000434214 - 2.060081102 Hartree
73 C5 Ryd(3d) 0.000897132 - 2.133854472 Hartree
74 C5 Ryd(3d) 0.001079106 - 2.253486353 Hartree
75 C5 Ryd(3d) 0.000766069 - 2.162335038 Hartree
76 C6 Cor(1S) 1.999290048 - -10.034308471 Hartree
77 C6 Val(2S) 1.025890488 - -0.218653812 Hartree
78 C6 Ryd(3S) 0.000826703 - 1.522724042 Hartree
79 C6 Ryd(4S) 0.000022259 - 4.302021819 Hartree
80 C6 Val(2p) 1.219573120 - -0.067631342 Hartree
81 C6 Ryd(3p) 0.003226327 - 0.820206487 Hartree
82 C6 Val(2p) 1.048646658 - -0.058966764 Hartree
83 C6 Ryd(3p) 0.002028259 - 0.731410960 Hartree
84 C6 Val(2p) 1.150678800 - -0.065690064 Hartree
85 C6 Ryd(3p) 0.003045060 - 0.742853234 Hartree
86 C6 Ryd(3d) 0.000375813 - 1.981556750 Hartree
87 C6 Ryd(3d) 0.000619388 - 2.089974597 Hartree
88 C6 Ryd(3d) 0.000709573 - 2.156617176 Hartree
89 C6 Ryd(3d) 0.001102689 - 2.272656896 Hartree
90 C6 Ryd(3d) 0.000778267 - 2.155723357 Hartree
91 H7 Val(1S) 0.750824866 - 0.114609131 Hartree
92 H7 Ryd(2S) 0.001269947 - 0.690337523 Hartree
93 H8 Val(1S) 0.778014824 - 0.096082572 Hartree
94 H8 Ryd(2S) 0.001699093 - 0.785597634 Hartree
95 H9 Val(1S) 0.772937152 - 0.093681093 Hartree
96 H9 Ryd(2S) 0.001820340 - 0.684183114 Hartree
97 H10 Val(1S) 0.760956371 - 0.103637529 Hartree
98 H10 Ryd(2S) 0.001179707 - 0.657967163 Hartree
99 H11 Val(1S) 0.775415993 - 0.090753554 Hartree
100 H11 Ryd(2S) 0.001852021 - 0.682215729 Hartree
101 H12 Val(1S) 0.761717047 - 0.103058108 Hartree
102 H12 Ryd(2S) 0.001167543 - 0.656993591 Hartree
103 H13 Val(1S) 0.773399063 - 0.092772244 Hartree
104 H13 Ryd(2S) 0.001818242 - 0.682161377 Hartree
105 H14 Val(1S) 0.761813016 - 0.102179623 Hartree
106 H14 Ryd(2S) 0.001253659 - 0.657462470 Hartree
107 H15 Val(1S) 0.776660482 - 0.091249713 Hartree
108 H15 Ryd(2S) 0.001913890 - 0.773502239 Hartree
109 H16 Val(1S) 0.756331109 - 0.108665705 Hartree
110 H16 Ryd(2S) 0.001749799 - 0.755689978 Hartree
111 H17 Val(1S) 0.743157792 - 0.100247900 Hartree
112 H17 Ryd(2S) 0.002832594 - 0.794149521 Hartree
113 P18 Cor(1S) 1.999999118 - -76.089916730 Hartree
114 P18 Cor(2S) 1.999038264 - -7.311811982 Hartree
115 P18 Val(3S) 1.427685062 - -0.427868620 Hartree
116 P18 Ryd(4S) 0.002944708 - 1.050260424 Hartree
117 P18 Ryd(5S) 0.000011426 - 3.477965977 Hartree
118 P18 Cor(2p) 1.999839560 - -4.686042834 Hartree
119 P18 Val(3p) 0.694052029 - -0.032877019 Hartree
120 P18 Ryd(4p) 0.002941902 - 0.692995046 Hartree
121 P18 Cor(2p) 1.999848047 - -4.685841064 Hartree
122 P18 Val(3p) 0.709623934 - -0.039831620 Hartree
123 P18 Ryd(4p) 0.003087653 - 0.623685304 Hartree
124 P18 Cor(2p) 1.999871462 - -4.683548962 Hartree
125 P18 Val(3p) 1.277700347 - -0.085801219 Hartree
126 P18 Ryd(4p) 0.004804619 - 0.533952492 Hartree
127 P18 Ryd(3d) 0.003754885 - 1.041878051 Hartree
128 P18 Ryd(3d) 0.005769832 - 1.171190474 Hartree
129 P18 Ryd(3d) 0.003587759 - 1.064316739 Hartree
130 P18 Ryd(3d) 0.006512839 - 1.162420007 Hartree
131 P18 Ryd(3d) 0.003027782 - 1.088144757 Hartree
132 C19 Cor(1S) 1.998893999 - -10.047652144 Hartree
133 C19 Val(2S) 0.971084970 - -0.192133881 Hartree
134 C19 Ryd(3S) 0.002733806 - 1.182936882 Hartree
135 C19 Ryd(4S) 0.000043754 - 4.329946535 Hartree
136 C19 Val(2p) 1.135281916 - -0.082834107 Hartree
137 C19 Ryd(3p) 0.006566072 - 0.988862028 Hartree
138 C19 Val(2p) 1.051709335 - -0.108849579 Hartree
139 C19 Ryd(3p) 0.003092309 - 0.828271331 Hartree
140 C19 Val(2p) 1.146018696 - -0.099422706 Hartree
141 C19 Ryd(3p) 0.006796420 - 0.996748426 Hartree
142 C19 Ryd(3d) 0.000524626 - 1.971545545 Hartree
143 C19 Ryd(3d) 0.000779562 - 2.265337584 Hartree
144 C19 Ryd(3d) 0.000486714 - 2.065052330 Hartree
145 C19 Ryd(3d) 0.000505392 - 2.351366475 Hartree
146 C19 Ryd(3d) 0.000773961 - 2.286365577 Hartree
147 C20 Cor(1S) 1.998941601 - -10.041789327 Hartree
148 C20 Val(2S) 0.866088505 - -0.123061061 Hartree
149 C20 Ryd(3S) 0.000764499 - 1.082237227 Hartree
150 C20 Ryd(4S) 0.000060033 - 4.276189769 Hartree
151 C20 Val(2p) 1.095319940 - -0.047498838 Hartree
152 C20 Ryd(3p) 0.003805150 - 0.990514855 Hartree
153 C20 Val(2p) 1.002447643 - -0.087233328 Hartree
154 C20 Ryd(3p) 0.003513869 - 0.769314893 Hartree
155 C20 Val(2p) 1.060007031 - -0.043217047 Hartree
156 C20 Ryd(3p) 0.006630380 - 1.102523707 Hartree
157 C20 Ryd(3d) 0.000536049 - 2.037773619 Hartree
158 C20 Ryd(3d) 0.000821077 - 2.445300121 Hartree
159 C20 Ryd(3d) 0.000521676 - 2.143822797 Hartree
160 C20 Ryd(3d) 0.000462308 - 2.353779215 Hartree
161 C20 Ryd(3d) 0.000617684 - 2.329345333 Hartree
162 C21 Cor(1S) 1.998995913 - -10.039091499 Hartree
163 C21 Val(2S) 0.873416984 - -0.124968431 Hartree
164 C21 Ryd(3S) 0.000895897 - 1.133650934 Hartree
165 C21 Ryd(4S) 0.000056882 - 4.302288523 Hartree
166 C21 Val(2p) 1.042680042 - -0.069823383 Hartree
167 C21 Ryd(3p) 0.004421782 - 0.923315071 Hartree
168 C21 Val(2p) 1.058191514 - -0.061852843 Hartree
169 C21 Ryd(3p) 0.002750892 - 0.860428421 Hartree
170 C21 Val(2p) 1.070414924 - -0.036976064 Hartree
171 C21 Ryd(3p) 0.004909859 - 1.131019327 Hartree
172 C21 Ryd(3d) 0.000464787 - 2.366731520 Hartree
173 C21 Ryd(3d) 0.000623940 - 2.237724861 Hartree
174 C21 Ryd(3d) 0.000672536 - 2.309649945 Hartree
175 C21 Ryd(3d) 0.000543551 - 2.000467014 Hartree
176 C21 Ryd(3d) 0.000691787 - 2.439733724 Hartree
177 C22 Cor(1S) 1.999023146 - -10.035067437 Hartree
178 C22 Val(2S) 0.952234858 - -0.153772418 Hartree
179 C22 Ryd(3S) 0.000676890 - 1.188114729 Hartree
180 C22 Ryd(4S) 0.000048554 - 4.090816161 Hartree
181 C22 Val(2p) 1.032521359 - -0.066229306 Hartree
182 C22 Ryd(3p) 0.002059171 - 0.704571394 Hartree
183 C22 Val(2p) 1.071182571 - -0.060449780 Hartree
184 C22 Ryd(3p) 0.003041638 - 0.798357719 Hartree
185 C22 Val(2p) 1.159423637 - -0.048442195 Hartree
186 C22 Ryd(3p) 0.004299400 - 1.055842772 Hartree
187 C22 Ryd(3d) 0.000402593 - 2.365842367 Hartree
188 C22 Ryd(3d) 0.000484441 - 2.161199316 Hartree
189 C22 Ryd(3d) 0.000719521 - 2.180490241 Hartree
190 C22 Ryd(3d) 0.000512459 - 1.971345410 Hartree
191 C22 Ryd(3d) 0.000651772 - 2.279669791 Hartree
192 C23 Cor(1S) 1.999090215 - -10.038135638 Hartree
193 C23 Val(2S) 0.959640979 - -0.161530392 Hartree
194 C23 Ryd(3S) 0.000585914 - 1.269030379 Hartree
195 C23 Ryd(4S) 0.000034319 - 3.957812997 Hartree
196 C23 Val(2p) 1.084095844 - -0.073301197 Hartree
197 C23 Ryd(3p) 0.002710328 - 0.844257103 Hartree
198 C23 Val(2p) 1.114936029 - -0.066630667 Hartree
199 C23 Ryd(3p) 0.003410759 - 0.921550825 Hartree
200 C23 Val(2p) 1.061215349 - -0.030491848 Hartree
201 C23 Ryd(3p) 0.004417277 - 0.696505596 Hartree
202 C23 Ryd(3d) 0.000697045 - 2.198867316 Hartree
203 C23 Ryd(3d) 0.000552328 - 2.174846401 Hartree
204 C23 Ryd(3d) 0.000558390 - 2.230648892 Hartree
205 C23 Ryd(3d) 0.000334024 - 1.841114343 Hartree
206 C23 Ryd(3d) 0.000631521 - 2.391125715 Hartree
207 C24 Cor(1S) 1.999093034 - -10.038402850 Hartree
208 C24 Val(2S) 0.962467223 - -0.162709918 Hartree
209 C24 Ryd(3S) 0.000521894 - 1.264221663 Hartree
210 C24 Ryd(4S) 0.000032951 - 3.959318475 Hartree
211 C24 Val(2p) 1.055317937 - -0.068889360 Hartree
212 C24 Ryd(3p) 0.002501472 - 0.747912395 Hartree
213 C24 Val(2p) 1.045903200 - -0.056071246 Hartree
214 C24 Ryd(3p) 0.002961208 - 0.696812559 Hartree
215 C24 Val(2p) 1.158250901 - -0.044566563 Hartree
216 C24 Ryd(3p) 0.004737626 - 1.012305264 Hartree
217 C24 Ryd(3d) 0.000426239 - 2.336118344 Hartree
218 C24 Ryd(3d) 0.000662701 - 2.080141766 Hartree
219 C24 Ryd(3d) 0.000540885 - 2.193958744 Hartree
220 C24 Ryd(3d) 0.000474583 - 1.949460932 Hartree
221 C24 Ryd(3d) 0.000668944 - 2.265109799 Hartree
222 C25 Cor(1S) 1.999088388 - -10.036974419 Hartree
223 C25 Val(2S) 0.960011607 - -0.160312151 Hartree
224 C25 Ryd(3S) 0.000571420 - 1.274342951 Hartree
225 C25 Ryd(4S) 0.000034482 - 3.956224435 Hartree
226 C25 Val(2p) 1.032532120 - -0.064301495 Hartree
227 C25 Ryd(3p) 0.002325535 - 0.682664215 Hartree
228 C25 Val(2p) 1.072575552 - -0.058965597 Hartree
229 C25 Ryd(3p) 0.003162587 - 0.793177154 Hartree
230 C25 Val(2p) 1.152838796 - -0.042160390 Hartree
231 C25 Ryd(3p) 0.004894431 - 0.997174061 Hartree
232 C25 Ryd(3d) 0.000411803 - 2.334808853 Hartree
233 C25 Ryd(3d) 0.000495070 - 2.132409327 Hartree
234 C25 Ryd(3d) 0.000743176 - 2.162871113 Hartree
235 C25 Ryd(3d) 0.000496849 - 1.946616275 Hartree
236 C25 Ryd(3d) 0.000643407 - 2.272282149 Hartree
237 C26 Cor(1S) 1.999017397 - -10.033288367 Hartree
238 C26 Val(2S) 0.951630535 - -0.149991167 Hartree
239 C26 Ryd(3S) 0.000699584 - 1.239860398 Hartree
240 C26 Ryd(4S) 0.000044173 - 4.100487894 Hartree
241 C26 Val(2p) 1.075211044 - -0.071559803 Hartree
242 C26 Ryd(3p) 0.002433581 - 0.906600893 Hartree
243 C26 Val(2p) 1.112229707 - -0.063712035 Hartree
244 C26 Ryd(3p) 0.003594735 - 0.942060591 Hartree
245 C26 Val(2p) 1.052658727 - -0.026604203 Hartree
246 C26 Ryd(3p) 0.003525651 - 0.746680781 Hartree
247 C26 Ryd(3d) 0.000683135 - 2.238636708 Hartree
248 C26 Ryd(3d) 0.000542852 - 2.201385702 Hartree
249 C26 Ryd(3d) 0.000572236 - 2.253851907 Hartree
250 C26 Ryd(3d) 0.000375373 - 1.872697144 Hartree
251 C26 Ryd(3d) 0.000628909 - 2.413646997 Hartree
252 H27 Val(1S) 0.754024515 - 0.110020503 Hartree
253 H27 Ryd(2S) 0.000865133 - 0.633392873 Hartree
254 H28 Val(1S) 0.762477137 - 0.100942294 Hartree
255 H28 Ryd(2S) 0.000867708 - 0.571848112 Hartree
256 H29 Val(1S) 0.764007379 - 0.099087669 Hartree
257 H29 Ryd(2S) 0.000845364 - 0.569172375 Hartree
258 H30 Val(1S) 0.763435233 - 0.098314126 Hartree
259 H30 Ryd(2S) 0.000876717 - 0.569114165 Hartree
260 H31 Val(1S) 0.760760045 - 0.099045011 Hartree
261 H31 Ryd(2S) 0.001034627 - 0.587723679 Hartree
262 C32 Cor(1S) 1.999027190 - -10.036172004 Hartree
263 C32 Val(2S) 0.951957436 - -0.154498328 Hartree
264 C32 Ryd(3S) 0.000710582 - 1.161980345 Hartree
265 C32 Ryd(4S) 0.000049658 - 4.096334352 Hartree
266 C32 Val(2p) 1.191103264 - -0.050352571 Hartree
267 C32 Ryd(3p) 0.005137939 - 1.116017971 Hartree
268 C32 Val(2p) 1.005948309 - -0.090805089 Hartree
269 C32 Ryd(3p) 0.000947409 - 0.660214819 Hartree
270 C32 Val(2p) 1.056326253 - -0.036377214 Hartree
271 C32 Ryd(3p) 0.003161537 - 0.776376306 Hartree
272 C32 Ryd(3d) 0.000333877 - 1.906376543 Hartree
273 C32 Ryd(3d) 0.000629340 - 2.347176948 Hartree
274 C32 Ryd(3d) 0.000481698 - 2.138251725 Hartree
275 C32 Ryd(3d) 0.000693997 - 2.228592496 Hartree
276 C32 Ryd(3d) 0.000648916 - 2.335500503 Hartree
277 C33 Cor(1S) 1.999077928 - -10.039889304 Hartree
278 C33 Val(2S) 0.959469147 - -0.162840082 Hartree
279 C33 Ryd(3S) 0.000592265 - 1.266879915 Hartree
280 C33 Ryd(4S) 0.000036893 - 3.955703088 Hartree
281 C33 Val(2p) 1.120258966 - -0.039098353 Hartree
282 C33 Ryd(3p) 0.004898682 - 0.881596306 Hartree
283 C33 Val(2p) 1.012652956 - -0.091651743 Hartree
284 C33 Ryd(3p) 0.001205235 - 0.673310877 Hartree
285 C33 Val(2p) 1.121141013 - -0.046161920 Hartree
286 C33 Ryd(3p) 0.004469728 - 0.897882052 Hartree
287 C33 Ryd(3d) 0.000510228 - 1.947762438 Hartree
288 C33 Ryd(3d) 0.000810649 - 2.325128137 Hartree
289 C33 Ryd(3d) 0.000467174 - 2.040387851 Hartree
290 C33 Ryd(3d) 0.000446016 - 2.286733708 Hartree
291 C33 Ryd(3d) 0.000549379 - 2.231828341 Hartree
292 C34 Cor(1S) 1.999072423 - -10.039597334 Hartree
293 C34 Val(2S) 0.958718032 - -0.162223293 Hartree
294 C34 Ryd(3S) 0.000595483 - 1.279405033 Hartree
295 C34 Ryd(4S) 0.000032141 - 3.956333738 Hartree
296 C34 Val(2p) 1.079449161 - -0.032474032 Hartree
297 C34 Ryd(3p) 0.004458381 - 0.752268698 Hartree
298 C34 Val(2p) 1.016491939 - -0.091557620 Hartree
299 C34 Ryd(3p) 0.001186189 - 0.670785237 Hartree
300 C34 Val(2p) 1.162291671 - -0.052954162 Hartree
301 C34 Ryd(3p) 0.004804417 - 1.033163730 Hartree
302 C34 Ryd(3d) 0.000518922 - 1.998841153 Hartree
303 C34 Ryd(3d) 0.000719994 - 2.338024418 Hartree
304 C34 Ryd(3d) 0.000436119 - 1.997978088 Hartree
305 C34 Ryd(3d) 0.000426483 - 2.341239119 Hartree
306 C34 Ryd(3d) 0.000686960 - 2.168525418 Hartree
307 C35 Cor(1S) 1.999020277 - -10.035745706 Hartree
308 C35 Val(2S) 0.946653849 - -0.156824376 Hartree
309 C35 Ryd(3S) 0.001065846 - 1.130949174 Hartree
310 C35 Ryd(4S) 0.000054211 - 4.199669419 Hartree
311 C35 Val(2p) 1.195769029 - -0.052439103 Hartree
312 C35 Ryd(3p) 0.005945358 - 1.133559355 Hartree
313 C35 Val(2p) 1.008493006 - -0.092309129 Hartree
314 C35 Ryd(3p) 0.001325879 - 0.700511595 Hartree
315 C35 Val(2p) 1.068472314 - -0.043339414 Hartree
316 C35 Ryd(3p) 0.004180677 - 0.798857905 Hartree
317 C35 Ryd(3d) 0.000336187 - 1.895557902 Hartree
318 C35 Ryd(3d) 0.000631458 - 2.392767100 Hartree
319 C35 Ryd(3d) 0.000461852 - 2.144641425 Hartree
320 C35 Ryd(3d) 0.000719815 - 2.182155547 Hartree
321 C35 Ryd(3d) 0.000626967 - 2.315268002 Hartree
322 H36 Val(1S) 0.766630694 - 0.101494550 Hartree
323 H36 Ryd(2S) 0.001557696 - 0.714557669 Hartree
324 H37 Val(1S) 0.763112075 - 0.095798482 Hartree
325 H37 Ryd(2S) 0.000903483 - 0.565598568 Hartree
326 H38 Val(1S) 0.762257219 - 0.096389016 Hartree
327 H38 Ryd(2S) 0.000870005 - 0.565299044 Hartree
328 H39 Val(1S) 0.758121337 - 0.100054540 Hartree
329 H39 Ryd(2S) 0.001034973 - 0.590928002 Hartree
330 C40 Cor(1S) 1.999250481 - -10.053349555 Hartree
331 C40 Val(2S) 1.052858296 - -0.269279116 Hartree
332 C40 Ryd(3S) 0.002486019 - 1.530933352 Hartree
333 C40 Ryd(4S) 0.000021922 - 4.269772989 Hartree
334 C40 Val(2p) 1.176809581 - -0.134161939 Hartree
335 C40 Ryd(3p) 0.003022920 - 0.875104555 Hartree
336 C40 Val(2p) 1.087329507 - -0.089527596 Hartree
337 C40 Ryd(3p) 0.002208274 - 0.843444315 Hartree
338 C40 Val(2p) 1.219472558 - -0.095076408 Hartree
339 C40 Ryd(3p) 0.003290521 - 0.940126644 Hartree
340 C40 Ryd(3d) 0.000614966 - 2.043480667 Hartree
341 C40 Ryd(3d) 0.000715599 - 2.119717924 Hartree
342 C40 Ryd(3d) 0.000609388 - 2.008195714 Hartree
343 C40 Ryd(3d) 0.000921046 - 2.230430596 Hartree
344 C40 Ryd(3d) 0.001087257 - 2.182849195 Hartree
345 C41 Cor(1S) 1.999301563 - -10.039981803 Hartree
346 C41 Val(2S) 1.023969046 - -0.223056738 Hartree
347 C41 Ryd(3S) 0.000782394 - 1.538677022 Hartree
348 C41 Ryd(4S) 0.000020696 - 4.295989796 Hartree
349 C41 Val(2p) 1.141613936 - -0.072345811 Hartree
350 C41 Ryd(3p) 0.002443627 - 0.746092638 Hartree
351 C41 Val(2p) 1.203213813 - -0.070125847 Hartree
352 C41 Ryd(3p) 0.004347491 - 0.870077748 Hartree
353 C41 Val(2p) 1.075107260 - -0.064043356 Hartree
354 C41 Ryd(3p) 0.002390376 - 0.685127363 Hartree
355 C41 Ryd(3d) 0.000311582 - 2.013460465 Hartree
356 C41 Ryd(3d) 0.000947697 - 2.170628897 Hartree
357 C41 Ryd(3d) 0.000393311 - 2.055408807 Hartree
358 C41 Ryd(3d) 0.001209808 - 2.207333800 Hartree
359 C41 Ryd(3d) 0.000758030 - 2.167991263 Hartree
360 C42 Cor(1S) 1.999325517 - -10.035333670 Hartree
361 C42 Val(2S) 1.031381505 - -0.220280085 Hartree
362 C42 Ryd(3S) 0.000680483 - 1.482197198 Hartree
363 C42 Ryd(4S) 0.000021276 - 4.290026397 Hartree
364 C42 Val(2p) 1.242635386 - -0.068371358 Hartree
365 C42 Ryd(3p) 0.003938395 - 0.892431329 Hartree
366 C42 Val(2p) 1.070520165 - -0.056708072 Hartree
367 C42 Ryd(3p) 0.001796007 - 0.660664329 Hartree
368 C42 Val(2p) 1.105494237 - -0.058337100 Hartree
369 C42 Ryd(3p) 0.001716413 - 0.663313837 Hartree
370 C42 Ryd(3d) 0.000655238 - 2.014177037 Hartree
371 C42 Ryd(3d) 0.000999345 - 2.137479642 Hartree
372 C42 Ryd(3d) 0.000582009 - 2.062713522 Hartree
373 C42 Ryd(3d) 0.000772091 - 2.211942964 Hartree
374 C42 Ryd(3d) 0.000531536 - 2.185928386 Hartree
375 C43 Cor(1S) 1.999330048 - -10.036034774 Hartree
376 C43 Val(2S) 1.033269212 - -0.221213787 Hartree
377 C43 Ryd(3S) 0.000635386 - 1.473198089 Hartree
378 C43 Ryd(4S) 0.000020490 - 4.288192846 Hartree
379 C43 Val(2p) 1.145504142 - -0.061339304 Hartree
380 C43 Ryd(3p) 0.001535266 - 0.682065444 Hartree
381 C43 Val(2p) 1.060110607 - -0.055228637 Hartree
382 C43 Ryd(3p) 0.001662149 - 0.648665429 Hartree
383 C43 Val(2p) 1.207979690 - -0.066027392 Hartree
384 C43 Ryd(3p) 0.004290330 - 0.876793704 Hartree
385 C43 Ryd(3d) 0.000530410 - 2.049998837 Hartree
386 C43 Ryd(3d) 0.000662553 - 2.124858586 Hartree
387 C43 Ryd(3d) 0.000618884 - 2.029060158 Hartree
388 C43 Ryd(3d) 0.000873149 - 2.241793544 Hartree
389 C43 Ryd(3d) 0.000873386 - 2.155638211 Hartree
390 C44 Cor(1S) 1.999327150 - -10.034790315 Hartree
391 C44 Val(2S) 1.031289899 - -0.219623364 Hartree
392 C44 Ryd(3S) 0.000689047 - 1.487720117 Hartree
393 C44 Ryd(4S) 0.000021478 - 4.292436056 Hartree
394 C44 Val(2p) 1.152233627 - -0.060756385 Hartree
395 C44 Ryd(3p) 0.001750393 - 0.707808339 Hartree
396 C44 Val(2p) 1.196592144 - -0.065373384 Hartree
397 C44 Ryd(3p) 0.004092594 - 0.841590250 Hartree
398 C44 Val(2p) 1.068831055 - -0.054819951 Hartree
399 C44 Ryd(3p) 0.001638537 - 0.666193897 Hartree
400 C44 Ryd(3d) 0.000318076 - 2.020630300 Hartree
401 C44 Ryd(3d) 0.000932089 - 2.177804912 Hartree
402 C44 Ryd(3d) 0.000385355 - 2.049314203 Hartree
403 C44 Ryd(3d) 0.001178259 - 2.202449512 Hartree
404 C44 Ryd(3d) 0.000725963 - 2.162039363 Hartree
405 C45 Cor(1S) 1.999304667 - -10.038215418 Hartree
406 C45 Val(2S) 1.026369987 - -0.223479265 Hartree
407 C45 Ryd(3S) 0.000781018 - 1.532674223 Hartree
408 C45 Ryd(4S) 0.000020605 - 4.282201138 Hartree
409 C45 Val(2p) 1.245819560 - -0.075427875 Hartree
410 C45 Ryd(3p) 0.004874448 - 0.928491667 Hartree
411 C45 Val(2p) 1.061580023 - -0.062682178 Hartree
412 C45 Ryd(3p) 0.001963829 - 0.680219627 Hartree
413 C45 Val(2p) 1.116445107 - -0.065551627 Hartree
414 C45 Ryd(3p) 0.002124112 - 0.690810676 Hartree
415 C45 Ryd(3d) 0.000646631 - 2.034053165 Hartree
416 C45 Ryd(3d) 0.001053184 - 2.133336629 Hartree
417 C45 Ryd(3d) 0.000584372 - 2.070854613 Hartree
418 C45 Ryd(3d) 0.000796538 - 2.201670177 Hartree
419 C45 Ryd(3d) 0.000528631 - 2.182713725 Hartree
420 H46 Val(1S) 0.767782732 - 0.091671831 Hartree
421 H46 Ryd(2S) 0.002012939 - 0.681030773 Hartree
422 H47 Val(1S) 0.755360727 - 0.109956854 Hartree
423 H47 Ryd(2S) 0.001336439 - 0.746699530 Hartree
424 H48 Val(1S) 0.764204974 - 0.106682987 Hartree
425 H48 Ryd(2S) 0.001348602 - 0.754713012 Hartree
426 H49 Val(1S) 0.761747608 - 0.104012162 Hartree
427 H49 Ryd(2S) 0.001172058 - 0.661053431 Hartree
428 H50 Val(1S) 0.777101719 - 0.091575196 Hartree
429 H50 Ryd(2S) 0.001898864 - 0.681585949 Hartree
430 H51 Val(1S) 0.761737406 - 0.105235235 Hartree
431 H51 Ryd(2S) 0.001160242 - 0.657987848 Hartree
432 H52 Val(1S) 0.762819210 - 0.107222103 Hartree
433 H52 Ryd(2S) 0.001313374 - 0.743334795 Hartree
434 H53 Val(1S) 0.762319278 - 0.102791170 Hartree
435 H53 Ryd(2S) 0.001177630 - 0.660195764 Hartree
436 H54 Val(1S) 0.765814192 - 0.106734539 Hartree
437 H54 Ryd(2S) 0.001369377 - 0.818164377 Hartree
438 H55 Val(1S) 0.766354859 - 0.090856981 Hartree
439 H55 Ryd(2S) 0.002025849 - 0.681682121 Hartree
440 H56 Val(1S) 0.756041604 - 0.101452966 Hartree
441 H56 Ryd(2S) 0.002660841 - 0.797926095 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(27.96%)p2.57(72.00%)d0.00(0.04%) 1.019611393 - -0.104475946 Hartree
2 BD(1)C2(C1) 2s(26.70%)p2.74(73.26%)d0.00(0.04%) 0.989984029 - -0.085943117 Hartree
3 BD(1)C1(C6) 1s(27.25%)p2.67(72.71%)d0.00(0.04%) 1.018779504 - -0.103464868 Hartree
4 BD(1)C6(C1) 6s(26.70%)p2.74(73.26%)d0.00(0.04%) 0.983056561 - -0.085590398 Hartree
5 BD(1)C1(H17) 1s(21.77%)p3.59(78.15%)d0.00(0.08%) 1.245617613 - -0.123658828 Hartree
6 BD(1)H17(C1) 17s(100.00%) 0.743141017 - 0.103102945 Hartree
7 BD(1)C1(P18) 1s(23.07%)p3.33(76.88%)d0.00(0.05%) 1.248577702 - -0.230969983 Hartree
8 BD(1)P18(C1) 18s(16.32%)p5.08(82.93%)d0.05(0.75%) 0.740489116 - -0.055967171 Hartree
9 BD(1)C2(C3) 2s(27.03%)p2.70(72.93%)d0.00(0.04%) 1.005606615 - -0.088615985 Hartree
10 BD(1)C3(C2) 3s(26.80%)p2.73(73.16%)d0.00(0.04%) 0.991563125 - -0.083739990 Hartree
11 BD(1)C2(H15) 2s(22.54%)p3.43(77.39%)d0.00(0.07%) 1.221259130 - -0.113854970 Hartree
12 BD(1)H15(C2) 15s(100.00%) 0.776652763 - 0.093099540 Hartree
13 BD(1)C2(H16) 2s(23.70%)p3.22(76.24%)d0.00(0.07%) 1.238382490 - -0.113089782 Hartree
14 BD(1)H16(C2) 16s(100.00%) 0.756326292 - 0.110163152 Hartree
15 BD(1)C3(C4) 3s(27.00%)p2.70(72.96%)d0.00(0.04%) 1.000670846 - -0.086775852 Hartree
16 BD(1)C4(C3) 4s(26.90%)p2.72(73.06%)d0.00(0.04%) 0.999743156 - -0.085921930 Hartree
17 BD(1)C3(H13) 3s(22.64%)p3.41(77.29%)d0.00(0.07%) 1.223786926 - -0.113354626 Hartree
18 BD(1)H13(C3) 13s(100.00%) 0.773391706 - 0.094561649 Hartree
19 BD(1)C3(H14) 3s(23.51%)p3.25(76.42%)d0.00(0.07%) 1.230874456 - -0.111936070 Hartree
20 BD(1)H14(C3) 14s(100.00%) 0.761811045 - 0.103117871 Hartree
21 BD(1)C4(C5) 4s(26.92%)p2.71(73.04%)d0.00(0.04%) 1.000735512 - -0.086010964 Hartree
22 BD(1)C5(C4) 5s(26.96%)p2.71(73.00%)d0.00(0.04%) 0.999844216 - -0.085947355 Hartree
23 BD(1)C4(H11) 4s(22.56%)p3.43(77.37%)d0.00(0.07%) 1.221733245 - -0.112864612 Hartree
24 BD(1)H11(C4) 11s(100.00%) 0.775408502 - 0.092556204 Hartree
25 BD(1)C4(H12) 4s(23.56%)p3.24(76.37%)d0.00(0.07%) 1.231059539 - -0.111580151 Hartree
26 BD(1)H12(C4) 12s(100.00%) 0.761715464 - 0.103899815 Hartree
27 BD(1)C5(C6) 5s(26.87%)p2.72(73.09%)d0.00(0.04%) 0.994176696 - -0.083286032 Hartree
28 BD(1)C6(C5) 6s(26.97%)p2.71(72.99%)d0.00(0.04%) 1.004200863 - -0.087163501 Hartree
29 BD(1)C5(H9) 5s(22.61%)p3.42(77.32%)d0.00(0.07%) 1.223957497 - -0.112525756 Hartree
30 BD(1)H9(C5) 9s(100.00%) 0.772929769 - 0.095474010 Hartree
31 BD(1)C5(H10) 5s(23.51%)p3.25(76.42%)d0.00(0.07%) 1.231337494 - -0.111154651 Hartree
32 BD(1)H10(C5) 10s(100.00%) 0.760954748 - 0.104489907 Hartree
33 BD(1)C6(H7) 6s(23.68%)p3.22(76.25%)d0.00(0.07%) 1.242278559 - -0.111885123 Hartree
34 BD(1)H7(C6) 7s(100.00%) 0.750822284 - 0.115696903 Hartree
35 BD(1)C6(H8) 6s(22.61%)p3.42(77.32%)d0.00(0.07%) 1.219494814 - -0.110963658 Hartree
36 BD(1)H8(C6) 8s(100.00%) 0.778008499 - 0.097743063 Hartree
37 BD(1)P18(C19) 18s(16.07%)p5.17(83.07%)d0.05(0.87%) 0.706622920 - -0.041771124 Hartree
38 BD(1)C19(P18) 19s(29.60%)p2.38(70.36%)d0.00(0.04%) 1.286159893 - -0.250620773 Hartree
39 BD(1)P18(C40) 18s(16.03%)p5.19(83.21%)d0.05(0.76%) 0.745137786 - -0.057258333 Hartree
40 BD(1)C40(P18) 40s(23.04%)p3.34(76.91%)d0.00(0.06%) 1.256912087 - -0.237019415 Hartree
41 BD(1)C19(C20) 19s(34.79%)p1.87(65.17%)d0.00(0.04%) 0.990364188 - -0.050809029 Hartree
42 BD(1)C20(C19) 20s(34.89%)p1.87(65.08%)d0.00(0.03%) 1.011266889 - -0.064067585 Hartree
43 BD(1)C19(C35) 19s(35.52%)p1.81(64.44%)d0.00(0.04%) 1.010708331 - -0.060685493 Hartree
44 BD(1)C35(C19) 35s(35.24%)p1.84(64.72%)d0.00(0.04%) 0.990711938 - -0.048258112 Hartree
45 BD(2)C19(C35) 19s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.025841412 - -0.104891281 Hartree
46 BD(2)C35(C19) 35s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.998211653 - -0.099574161 Hartree
47 BD(1)C20(C21) 20s(31.29%)p2.19(68.67%)d0.00(0.04%) 1.001671296 - -0.077240976 Hartree
48 BD(1)C21(C20) 21s(31.64%)p2.16(68.32%)d0.00(0.04%) 0.999633065 - -0.075723660 Hartree
49 BD(1)C20(C32) 20s(33.77%)p1.96(66.20%)d0.00(0.04%) 1.018960129 - -0.060441208 Hartree
50 BD(1)C32(C20) 32s(35.09%)p1.85(64.87%)d0.00(0.04%) 0.975128065 - -0.037465456 Hartree
51 BD(2)C20(C32) 20s(0.02%)p99.99(99.94%)d1.35(0.03%) 0.993717154 - -0.092702714 Hartree
52 BD(2)C32(C20) 32s(0.01%)p1.00(99.96%)d0.00(0.04%) 0.997622422 - -0.098165009 Hartree
53 BD(1)C21(C22) 21s(33.95%)p1.94(66.01%)d0.00(0.04%) 1.018400340 - -0.058613629 Hartree
54 BD(1)C22(C21) 22s(35.08%)p1.85(64.88%)d0.00(0.04%) 0.977161816 - -0.036147260 Hartree
55 BD(2)C21(C22) 21s(0.02%)p99.99(99.95%)d1.66(0.03%) 1.007298433 - -0.091542081 Hartree
56 BD(2)C22(C21) 22s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.006361954 - -0.097610079 Hartree
57 BD(1)C21(C26) 21s(34.36%)p1.91(65.61%)d0.00(0.03%) 1.021449544 - -0.060314653 Hartree
58 BD(1)C26(C21) 26s(34.83%)p1.87(65.13%)d0.00(0.04%) 0.974712973 - -0.032811172 Hartree
59 BD(1)C22(C23) 22s(35.49%)p1.82(64.47%)d0.00(0.04%) 1.001658141 - -0.047026959 Hartree
60 BD(1)C23(C22) 23s(35.20%)p1.84(64.76%)d0.00(0.04%) 0.993031236 - -0.041694825 Hartree
61 BD(1)C22(H31) 22s(29.38%)p2.40(70.56%)d0.00(0.05%) 1.233930427 - -0.131051568 Hartree
62 BD(1)H31(C22) 31s(100.00%) 0.760757682 - 0.099984375 Hartree
63 BD(1)C23(C24) 23s(35.25%)p1.84(64.71%)d0.00(0.04%) 0.999620901 - -0.045715657 Hartree
64 BD(1)C24(C23) 24s(35.17%)p1.84(64.79%)d0.00(0.04%) 0.996897059 - -0.043771656 Hartree
65 BD(2)C23(C24) 23s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.000481208 - -0.096120959 Hartree
66 BD(2)C24(C23) 24s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.000065452 - -0.095845710 Hartree
67 BD(1)C23(H30) 23s(29.51%)p2.39(70.44%)d0.00(0.05%) 1.231359604 - -0.130477930 Hartree
68 BD(1)H30(C23) 30s(100.00%) 0.763433788 - 0.099051960 Hartree
69 BD(1)C24(C25) 24s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.998206052 - -0.044455345 Hartree
70 BD(1)C25(C24) 25s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.998352799 - -0.045160406 Hartree
71 BD(1)C24(H29) 24s(29.66%)p2.37(70.29%)d0.00(0.05%) 1.231400829 - -0.130187773 Hartree
72 BD(1)H29(C24) 29s(100.00%) 0.764005938 - 0.099824654 Hartree
73 BD(1)C25(C26) 25s(35.33%)p1.83(64.63%)d0.00(0.04%) 0.993771414 - -0.039826052 Hartree
74 BD(1)C26(C25) 26s(35.48%)p1.82(64.49%)d0.00(0.04%) 1.000626051 - -0.043274193 Hartree
75 BD(2)C25(C26) 25s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998328951 - -0.094251242 Hartree
76 BD(2)C26(C25) 26s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.981170921 - -0.091293863 Hartree
77 BD(1)C25(H28) 25s(29.49%)p2.39(70.46%)d0.00(0.05%) 1.232075648 - -0.128576284 Hartree
78 BD(1)H28(C25) 28s(100.00%) 0.762475666 - 0.101687467 Hartree
79 BD(1)C26(H27) 26s(29.65%)p2.37(70.30%)d0.00(0.05%) 1.239089123 - -0.127376962 Hartree
80 BD(1)H27(C26) 27s(100.00%) 0.754022549 - 0.110895087 Hartree
81 BD(1)C32(C33) 32s(35.53%)p1.81(64.43%)d0.00(0.04%) 1.000687183 - -0.047770720 Hartree
82 BD(1)C33(C32) 33s(35.15%)p1.84(64.81%)d0.00(0.04%) 0.994270719 - -0.042355623 Hartree
83 BD(1)C32(H39) 32s(29.34%)p2.41(70.61%)d0.00(0.05%) 1.235596851 - -0.131618935 Hartree
84 BD(1)H39(C32) 39s(100.00%) 0.758118918 - 0.101006725 Hartree
85 BD(1)C33(C34) 33s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.998514231 - -0.046376878 Hartree
86 BD(1)C34(C33) 34s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.998115328 - -0.046940779 Hartree
87 BD(2)C33(C34) 33s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.992700403 - -0.098384561 Hartree
88 BD(2)C34(C33) 34s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999157286 - -0.098433871 Hartree
89 BD(1)C33(H38) 33s(29.68%)p2.37(70.27%)d0.00(0.05%) 1.232717080 - -0.134377216 Hartree
90 BD(1)H38(C33) 38s(100.00%) 0.762255651 - 0.097156633 Hartree
91 BD(1)C34(C35) 34s(35.22%)p1.84(64.74%)d0.00(0.04%) 0.992004875 - -0.041592045 Hartree
92 BD(1)C35(C34) 35s(35.51%)p1.82(64.46%)d0.00(0.04%) 1.004152163 - -0.050443182 Hartree
93 BD(1)C34(H37) 34s(29.62%)p2.37(70.33%)d0.00(0.05%) 1.232241443 - -0.133978515 Hartree
94 BD(1)H37(C34) 37s(100.00%) 0.763110360 - 0.096599723 Hartree
95 BD(1)C35(H36) 35s(29.23%)p2.42(70.72%)d0.00(0.06%) 1.230342638 - -0.128375166 Hartree
96 BD(1)H36(C35) 36s(100.00%) 0.766625985 - 0.102866434 Hartree
97 BD(1)C40(C41) 40s(26.74%)p2.74(73.22%)d0.00(0.04%) 1.019940160 - -0.106479671 Hartree
98 BD(1)C41(C40) 41s(26.63%)p2.75(73.33%)d0.00(0.04%) 0.980300429 - -0.091331829 Hartree
99 BD(1)C40(C45) 40s(26.60%)p2.76(73.36%)d0.00(0.04%) 1.020952307 - -0.107758079 Hartree
100 BD(1)C45(C40) 45s(26.55%)p2.76(73.41%)d0.00(0.04%) 0.979770458 - -0.091034426 Hartree
101 BD(1)C40(H56) 40s(23.60%)p3.23(76.33%)d0.00(0.07%) 1.244773557 - -0.124605058 Hartree
102 BD(1)H56(C40) 56s(100.00%) 0.756020058 - 0.104656309 Hartree
103 BD(1)C41(C42) 41s(27.08%)p2.69(72.88%)d0.00(0.04%) 1.010092288 - -0.092963823 Hartree
104 BD(1)C42(C41) 42s(26.56%)p2.76(73.40%)d0.00(0.04%) 0.991817502 - -0.082928146 Hartree
105 BD(1)C41(H54) 41s(23.85%)p3.19(76.08%)d0.00(0.07%) 1.229834473 - -0.112465803 Hartree
106 BD(1)H54(C41) 54s(100.00%) 0.765811418 - 0.107867557 Hartree
107 BD(1)C41(H55) 41s(22.38%)p3.46(77.55%)d0.00(0.07%) 1.228509449 - -0.117415242 Hartree
108 BD(1)H55(C41) 55s(100.00%) 0.766345927 - 0.092835644 Hartree
109 BD(1)C42(C43) 42s(26.90%)p2.72(73.06%)d0.00(0.04%) 1.000895157 - -0.084643077 Hartree
110 BD(1)C43(C42) 43s(26.88%)p2.72(73.08%)d0.00(0.04%) 0.998837340 - -0.083841871 Hartree
111 BD(1)C42(H52) 42s(23.08%)p3.33(76.86%)d0.00(0.07%) 1.232196639 - -0.110866224 Hartree
112 BD(1)H52(C42) 52s(100.00%) 0.762814733 - 0.108644518 Hartree
113 BD(1)C42(H53) 42s(23.41%)p3.27(76.52%)d0.00(0.07%) 1.229771585 - -0.109830876 Hartree
114 BD(1)H53(C42) 53s(100.00%) 0.762317797 - 0.103604631 Hartree
115 BD(1)C43(C44) 43s(26.93%)p2.71(73.02%)d0.00(0.04%) 1.000354370 - -0.083830549 Hartree
116 BD(1)C44(C43) 44s(26.92%)p2.71(73.04%)d0.00(0.04%) 0.999847804 - -0.083881066 Hartree
117 BD(1)C43(H50) 43s(22.53%)p3.44(77.40%)d0.00(0.07%) 1.220952826 - -0.111006047 Hartree
118 BD(1)H50(C43) 50s(100.00%) 0.777093788 - 0.093423185 Hartree
119 BD(1)C43(H51) 43s(23.60%)p3.23(76.33%)d0.00(0.07%) 1.231409167 - -0.109751614 Hartree
120 BD(1)H51(C43) 51s(100.00%) 0.761735864 - 0.106065481 Hartree
121 BD(1)C44(C45) 44s(26.61%)p2.76(73.35%)d0.00(0.04%) 0.992833512 - -0.082494151 Hartree
122 BD(1)C45(C44) 45s(27.03%)p2.70(72.93%)d0.00(0.04%) 1.008647155 - -0.090919527 Hartree
123 BD(1)C44(H48) 44s(23.00%)p3.34(76.93%)d0.00(0.07%) 1.230809857 - -0.109799750 Hartree
124 BD(1)H48(C44) 48s(100.00%) 0.764200675 - 0.108079128 Hartree
125 BD(1)C44(H49) 44s(23.42%)p3.27(76.52%)d0.00(0.07%) 1.230119832 - -0.108973094 Hartree
126 BD(1)H49(C44) 49s(100.00%) 0.761746180 - 0.104812029 Hartree
127 BD(1)C45(H46) 45s(22.46%)p3.45(77.47%)d0.00(0.07%) 1.227287187 - -0.115972889 Hartree
128 BD(1)H46(C45) 46s(100.00%) 0.767774056 - 0.093619155 Hartree
129 BD(1)C45(H47) 45s(23.90%)p3.18(76.03%)d0.00(0.07%) 1.239287380 - -0.113795615 Hartree
130 BD(1)H47(C45) 47s(100.00%) 0.755357872 - 0.111104192 Hartree
131 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999206683 - -10.050371167 Hartree
132 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999279282 - -10.034893940 Hartree
133 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999327459 - -10.038473031 Hartree
134 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999327562 - -10.037639238 Hartree
135 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999327555 - -10.037356739 Hartree
136 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999290557 - -10.034205210 Hartree
137 CR(1)P18 s(100.00%) 1.999999118 - -76.089915501 Hartree
138 CR(2)P18 s(100.00%)p0.00(0.00%) 1.999037459 - -7.311249467 Hartree
139 CR(3)P18 s(0.00%)p1.00(100.00%) 1.999839158 - -4.686003961 Hartree
140 CR(4)P18 s(0.00%)p1.00(100.00%) 1.999847765 - -4.685799575 Hartree
141 CR(5)P18 s(0.00%)p1.00(100.00%) 1.999872675 - -4.683497561 Hartree
142 CR(1)C19 s(100.00%) 1.998894259 - -10.047876109 Hartree
143 CR(1)C20 s(100.00%)p0.00(0.00%) 1.998940254 - -10.042197560 Hartree
144 CR(1)C21 s(100.00%)p0.00(0.00%) 1.998994543 - -10.039418539 Hartree
145 CR(1)C22 s(100.00%)p0.00(0.00%) 1.999027310 - -10.035408419 Hartree
146 CR(1)C23 s(100.00%)p0.00(0.00%) 1.999093641 - -10.038493551 Hartree
147 CR(1)C24 s(100.00%)p0.00(0.00%) 1.999096192 - -10.038778284 Hartree
148 CR(1)C25 s(100.00%)p0.00(0.00%) 1.999091814 - -10.037334437 Hartree
149 CR(1)C26 s(100.00%)p0.00(0.00%) 1.999021231 - -10.033606681 Hartree
150 CR(1)C32 s(100.00%)p0.00(0.00%) 1.999031446 - -10.036494256 Hartree
151 CR(1)C33 s(100.00%)p0.00(0.00%) 1.999081419 - -10.040258545 Hartree
152 CR(1)C34 s(100.00%)p0.00(0.00%) 1.999076021 - -10.039975874 Hartree
153 CR(1)C35 s(100.00%)p0.00(0.00%) 1.999023310 - -10.036226126 Hartree
154 CR(1)C40 s(100.00%)p0.00(0.00%) 1.999249500 - -10.053178158 Hartree
155 CR(1)C41 s(100.00%)p0.00(0.00%) 1.999301646 - -10.039858951 Hartree
156 CR(1)C42 s(100.00%)p0.00(0.00%) 1.999325635 - -10.035198321 Hartree
157 CR(1)C43 s(100.00%)p0.00(0.00%) 1.999330222 - -10.035864849 Hartree
158 CR(1)C44 s(100.00%)p0.00(0.00%) 1.999327228 - -10.034648916 Hartree
159 CR(1)C45 s(100.00%)p0.00(0.00%) 1.999304797 - -10.038103869 Hartree
160 LP(1)P18 s(51.68%)p0.93(48.31%)d0.00(0.01%) 1.937542706 - -0.367695057 Hartree
161 RY*(1)C1 s(2.11%)p41.65(87.97%)d4.70(9.92%) 0.004306518 - 1.164908548 Hartree
162 RY*(2)C1 s(16.56%)p4.37(72.33%)d0.67(11.11%) 0.002351228 - 1.240866063 Hartree
163 RY*(3)C1 s(1.11%)p85.90(95.27%)d3.27(3.62%) 0.002059426 - 0.838168355 Hartree
164 RY*(4)C1 s(70.10%)p0.24(17.13%)d0.18(12.77%) 0.001237689 - 1.545950422 Hartree
165 RY*(5)C1 s(5.28%)p0.83(4.36%)d17.13(90.37%) 0.000266294 - 1.976479800 Hartree
166 RY*(6)C1 s(3.87%)p1.99(7.71%)d22.84(88.42%) 0.000266979 - 1.951749889 Hartree
167 RY*(7)C1 s(0.54%)p3.80(2.04%)d99.99(97.42%) 0.000193855 - 2.093722302 Hartree
168 RY*(8)C1 s(2.52%)p1.36(3.44%)d37.29(94.04%) 0.000095610 - 2.091829065 Hartree
169 RY*(9)C1 s(1.74%)p5.50(9.57%)d50.98(88.69%) 0.000079950 - 2.042869433 Hartree
170 RY*(10)C1 s(96.12%)p0.00(0.46%)d0.04(3.42%) 0.000007567 - 4.130609311 Hartree
171 RY*(1)C2 s(0.84%)p99.99(91.78%)d8.85(7.39%) 0.004432431 - 1.097970809 Hartree
172 RY*(2)C2 s(14.72%)p5.17(76.08%)d0.63(9.20%) 0.002536736 - 1.014451969 Hartree
173 RY*(3)C2 s(0.04%)p99.99(81.04%)d99.99(18.92%) 0.001120828 - 0.948023681 Hartree
174 RY*(4)C2 s(79.51%)p0.22(17.19%)d0.04(3.30%) 0.000602956 - 1.455774160 Hartree
175 RY*(5)C2 s(1.10%)p0.31(0.34%)d89.86(98.56%) 0.000237145 - 1.915043846 Hartree
176 RY*(6)C2 s(7.19%)p2.66(19.10%)d10.25(73.71%) 0.000111248 - 1.938130646 Hartree
177 RY*(7)C2 s(0.50%)p11.08(5.55%)d99.99(93.95%) 0.000076071 - 2.208946743 Hartree
178 RY*(8)C2 s(93.72%)p0.01(1.25%)d0.05(5.03%) 0.000006907 - 4.081085909 Hartree
179 RY*(9)C2 s(0.94%)p0.26(0.24%)d99.99(98.82%) 0.000013303 - 2.092673941 Hartree
180 RY*(10)C2 s(1.48%)p5.14(7.61%)d61.42(90.91%) 0.000015816 - 2.049673579 Hartree
181 RY*(1)C3 s(3.42%)p26.02(88.92%)d2.24(7.66%) 0.004096688 - 1.120953499 Hartree
182 RY*(2)C3 s(1.22%)p58.87(72.05%)d21.84(26.73%) 0.001401543 - 1.065901260 Hartree
183 RY*(3)C3 s(0.06%)p99.99(92.95%)d99.99(6.99%) 0.000994267 - 0.750166747 Hartree
184 RY*(4)C3 s(86.81%)p0.05(4.38%)d0.10(8.82%) 0.000389002 - 1.601876561 Hartree
185 RY*(5)C3 s(0.02%)p55.12(1.28%)d99.99(98.70%) 0.000246217 - 1.883318931 Hartree
186 RY*(6)C3 s(0.21%)p26.53(5.47%)d99.99(94.32%) 0.000097607 - 2.183294976 Hartree
187 RY*(7)C3 s(15.30%)p1.39(21.27%)d4.15(63.44%) 0.000051574 - 2.114439372 Hartree
188 RY*(8)C3 s(5.96%)p1.40(8.35%)d14.37(85.69%) 0.000014515 - 1.915545012 Hartree
189 RY*(9)C3 s(2.30%)p0.77(1.77%)d41.62(95.93%) 0.000008820 - 2.124199841 Hartree
190 RY*(10)C3 s(84.74%)p0.04(3.74%)d0.14(11.52%) 0.000002483 - 3.790747406 Hartree
191 RY*(1)C4 s(3.28%)p26.89(88.20%)d2.60(8.52%) 0.003725934 - 1.134379657 Hartree
192 RY*(2)C4 s(1.35%)p51.85(70.04%)d21.18(28.61%) 0.001337934 - 1.092054452 Hartree
193 RY*(3)C4 s(0.00%)p1.00(92.49%)d0.08(7.51%) 0.000922556 - 0.757721496 Hartree
194 RY*(4)C4 s(88.11%)p0.05(4.19%)d0.09(7.70%) 0.000354341 - 1.593933354 Hartree
195 RY*(5)C4 s(0.00%)p1.00(1.67%)d58.80(98.33%) 0.000242396 - 1.874247612 Hartree
196 RY*(6)C4 s(0.00%)p1.00(5.89%)d15.99(94.11%) 0.000096341 - 2.172717956 Hartree
197 RY*(7)C4 s(14.34%)p1.60(22.95%)d4.37(62.71%) 0.000051381 - 2.074710138 Hartree
198 RY*(8)C4 s(0.83%)p0.33(0.27%)d99.99(98.90%) 0.000009948 - 2.072178947 Hartree
199 RY*(9)C4 s(5.86%)p1.81(10.60%)d14.26(83.54%) 0.000012626 - 1.953995691 Hartree
200 RY*(10)C4 s(86.28%)p0.04(3.86%)d0.11(9.86%) 0.000001705 - 3.802122980 Hartree
201 RY*(1)C5 s(3.34%)p26.66(88.94%)d2.32(7.72%) 0.004092400 - 1.122527820 Hartree
202 RY*(2)C5 s(0.96%)p75.52(72.13%)d28.19(26.92%) 0.001403130 - 1.067830478 Hartree
203 RY*(3)C5 s(0.05%)p99.99(92.95%)d99.99(7.01%) 0.000985751 - 0.753094714 Hartree
204 RY*(4)C5 s(86.99%)p0.05(4.28%)d0.10(8.72%) 0.000388173 - 1.589542735 Hartree
205 RY*(5)C5 s(0.03%)p45.19(1.17%)d99.99(98.80%) 0.000249338 - 1.886002068 Hartree
206 RY*(6)C5 s(0.04%)p99.99(5.86%)d99.99(94.10%) 0.000097023 - 2.175050570 Hartree
207 RY*(7)C5 s(17.73%)p1.15(20.38%)d3.49(61.89%) 0.000048864 - 2.177547624 Hartree
208 RY*(8)C5 s(74.32%)p0.07(5.54%)d0.27(20.15%) 0.000002528 - 3.422221104 Hartree
209 RY*(9)C5 s(16.21%)p0.54(8.74%)d4.63(75.05%) 0.000005963 - 2.311113486 Hartree
210 RY*(10)C5 s(0.40%)p0.47(0.19%)d99.99(99.42%) 0.000011964 - 2.045707746 Hartree
211 RY*(1)C6 s(0.95%)p96.56(91.60%)d7.85(7.45%) 0.004345579 - 1.094868433 Hartree
212 RY*(2)C6 s(5.22%)p15.67(81.84%)d2.48(12.94%) 0.002167001 - 0.962331232 Hartree
213 RY*(3)C6 s(0.11%)p99.99(83.55%)d99.99(16.34%) 0.001022799 - 0.929584609 Hartree
214 RY*(4)C6 s(90.21%)p0.07(6.74%)d0.03(3.05%) 0.000497476 - 1.535413263 Hartree
215 RY*(5)C6 s(1.42%)p0.17(0.25%)d69.40(98.34%) 0.000243227 - 1.913167941 Hartree
216 RY*(6)C6 s(1.49%)p9.31(13.85%)d56.92(84.66%) 0.000095958 - 2.033608198 Hartree
217 RY*(7)C6 s(6.00%)p2.17(13.05%)d13.49(80.95%) 0.000088240 - 2.127103108 Hartree
218 RY*(8)C6 s(4.31%)p0.93(4.02%)d21.25(91.67%) 0.000018760 - 2.094944975 Hartree
219 RY*(9)C6 s(1.36%)p2.52(3.41%)d70.25(95.23%) 0.000007518 - 2.124567423 Hartree
220 RY*(10)C6 s(88.96%)p0.02(1.88%)d0.10(9.16%) 0.000005540 - 3.944713573 Hartree
221 RY*(1)H7 s(100.00%) 0.001272529 - 0.689249750 Hartree
222 RY*(1)H8 s(100.00%) 0.001705418 - 0.783937144 Hartree
223 RY*(1)H9 s(100.00%) 0.001827724 - 0.682390197 Hartree
224 RY*(1)H10 s(100.00%) 0.001181331 - 0.657114784 Hartree
225 RY*(1)H11 s(100.00%) 0.001859512 - 0.680413078 Hartree
226 RY*(1)H12 s(100.00%) 0.001169126 - 0.656151884 Hartree
227 RY*(1)H13 s(100.00%) 0.001825599 - 0.680371973 Hartree
228 RY*(1)H14 s(100.00%) 0.001255630 - 0.656524222 Hartree
229 RY*(1)H15 s(100.00%) 0.001921609 - 0.771652412 Hartree
230 RY*(1)H16 s(100.00%) 0.001754615 - 0.754192530 Hartree
231 RY*(1)H17 s(100.00%) 0.002849369 - 0.791294476 Hartree
232 RY*(1)P18 s(13.28%)p3.11(41.34%)d3.42(45.39%) 0.004321638 - 0.685308382 Hartree
233 RY*(2)P18 s(2.30%)p12.18(28.06%)d30.24(69.64%) 0.003566573 - 0.901104246 Hartree
234 RY*(3)P18 s(0.18%)p89.98(16.42%)d99.99(83.39%) 0.002319383 - 1.055151000 Hartree
235 RY*(4)P18 s(35.95%)p1.55(55.63%)d0.23(8.42%) 0.001766948 - 0.895485275 Hartree
236 RY*(5)P18 s(28.12%)p1.24(34.91%)d1.31(36.97%) 0.001051079 - 1.068837057 Hartree
237 RY*(6)P18 s(15.75%)p1.69(26.57%)d3.66(57.68%) 0.000937133 - 0.964472546 Hartree
238 RY*(7)P18 s(1.59%)p15.96(25.37%)d45.95(73.04%) 0.000821482 - 0.970874736 Hartree
239 RY*(8)P18 s(0.95%)p46.64(44.26%)d57.75(54.80%) 0.000610293 - 0.891978028 Hartree
240 RY*(9)P18 s(2.57%)p11.61(29.86%)d26.26(67.57%) 0.000314122 - 0.946702947 Hartree
241 RY*(10)P18 s(99.20%)p0.00(0.08%)d0.01(0.72%) 0.000003874 - 3.462512753 Hartree
242 RY*(1)C19 s(1.58%)p58.42(92.26%)d3.90(6.16%) 0.006450269 - 1.231545761 Hartree
243 RY*(2)C19 s(4.18%)p22.86(95.57%)d0.06(0.25%) 0.003186921 - 0.882755667 Hartree
244 RY*(3)C19 s(47.17%)p0.98(46.26%)d0.14(6.57%) 0.001695091 - 1.115615494 Hartree
245 RY*(4)C19 s(34.45%)p1.44(49.69%)d0.46(15.86%) 0.000793869 - 1.125296724 Hartree
246 RY*(5)C19 s(0.05%)p19.88(1.04%)d99.99(98.91%) 0.000612063 - 1.936669428 Hartree
247 RY*(6)C19 s(11.25%)p0.46(5.22%)d7.42(83.53%) 0.000270772 - 2.174031406 Hartree
248 RY*(7)C19 s(1.52%)p2.21(3.37%)d62.42(95.11%) 0.000165852 - 1.945648854 Hartree
249 RY*(8)C19 s(13.08%)p0.41(5.32%)d6.24(81.60%) 0.000098010 - 2.358153204 Hartree
250 RY*(9)C19 s(28.25%)p0.03(0.72%)d2.51(71.03%) 0.000037890 - 2.946492991 Hartree
251 RY*(10)C19 s(58.55%)p0.01(0.61%)d0.70(40.84%) 0.000012714 - 3.534213454 Hartree
252 RY*(1)C20 s(1.42%)p65.75(93.49%)d3.58(5.08%) 0.007164096 - 1.262196167 Hartree
253 RY*(2)C20 s(0.01%)p1.00(95.71%)d0.04(4.28%) 0.004554815 - 0.923028887 Hartree
254 RY*(3)C20 s(0.01%)p1.00(97.20%)d0.03(2.79%) 0.002347564 - 0.885697280 Hartree
255 RY*(4)C20 s(5.62%)p0.10(0.58%)d16.70(93.80%) 0.000622658 - 1.903698871 Hartree
256 RY*(5)C20 s(69.25%)p0.02(1.51%)d0.42(29.24%) 0.000598715 - 1.419051329 Hartree
257 RY*(6)C20 s(23.63%)p0.08(1.95%)d3.15(74.42%) 0.000439619 - 2.042003113 Hartree
258 RY*(7)C20 s(0.39%)p11.64(4.59%)d99.99(95.01%) 0.000099488 - 2.124943146 Hartree
259 RY*(8)C20 s(72.30%)p0.00(0.22%)d0.38(27.48%) 0.000068849 - 3.814973948 Hartree
260 RY*(9)C20 s(3.96%)p1.21(4.80%)d23.06(91.24%) 0.000063014 - 2.415834557 Hartree
261 RY*(10)C20 s(23.45%)p0.00(0.05%)d3.26(76.50%) 0.000022904 - 2.733224680 Hartree
262 RY*(1)C21 s(2.25%)p40.85(92.02%)d2.54(5.72%) 0.005529123 - 1.298240086 Hartree
263 RY*(2)C21 s(0.02%)p99.99(95.81%)d99.99(4.16%) 0.004199671 - 0.972426078 Hartree
264 RY*(3)C21 s(0.02%)p99.99(96.48%)d99.99(3.50%) 0.002116124 - 0.855658030 Hartree
265 RY*(4)C21 s(93.43%)p0.03(2.82%)d0.04(3.75%) 0.000685751 - 1.193692385 Hartree
266 RY*(5)C21 s(0.02%)p5.43(0.12%)d99.99(99.85%) 0.000674005 - 1.956536801 Hartree
267 RY*(6)C21 s(2.06%)p1.02(2.10%)d46.48(95.83%) 0.000474473 - 2.309262459 Hartree
268 RY*(7)C21 s(1.85%)p2.56(4.74%)d50.46(93.41%) 0.000105952 - 2.130869049 Hartree
269 RY*(8)C21 s(23.30%)p0.15(3.59%)d3.14(73.11%) 0.000085754 - 2.836096508 Hartree
270 RY*(9)C21 s(47.03%)p0.05(2.30%)d1.08(50.66%) 0.000060422 - 3.263829465 Hartree
271 RY*(10)C21 s(30.03%)p0.00(0.12%)d2.33(69.85%) 0.000024089 - 2.881298822 Hartree
272 RY*(1)C22 s(0.08%)p99.99(93.00%)d82.47(6.92%) 0.004788520 - 1.282446782 Hartree
273 RY*(2)C22 s(0.15%)p99.99(98.00%)d12.10(1.84%) 0.002593267 - 0.781428196 Hartree
274 RY*(3)C22 s(0.09%)p27.45(2.56%)d99.99(97.35%) 0.000650621 - 1.929603290 Hartree
275 RY*(4)C22 s(0.13%)p99.99(90.66%)d70.02(9.21%) 0.000534744 - 0.755810764 Hartree
276 RY*(5)C22 s(96.61%)p0.00(0.35%)d0.03(3.04%) 0.000358054 - 1.108503344 Hartree
277 RY*(6)C22 s(2.43%)p0.83(2.02%)d39.25(95.55%) 0.000108012 - 2.354576479 Hartree
278 RY*(7)C22 s(59.00%)p0.00(0.29%)d0.69(40.71%) 0.000047721 - 3.454529000 Hartree
279 RY*(8)C22 s(0.44%)p12.78(5.65%)d99.99(93.90%) 0.000039704 - 2.213200212 Hartree
280 RY*(9)C22 s(35.03%)p0.02(0.67%)d1.84(64.30%) 0.000009654 - 2.888626220 Hartree
281 RY*(10)C22 s(6.06%)p1.14(6.93%)d14.35(87.01%) 0.000012065 - 2.010808761 Hartree
282 RY*(1)C23 s(0.26%)p99.99(92.45%)d27.73(7.29%) 0.004859675 - 1.276577006 Hartree
283 RY*(2)C23 s(0.21%)p99.99(98.32%)d7.04(1.47%) 0.002936911 - 0.716868658 Hartree
284 RY*(3)C23 s(0.05%)p61.94(3.07%)d99.99(96.88%) 0.000634793 - 1.915454087 Hartree
285 RY*(4)C23 s(0.25%)p99.99(86.83%)d52.21(12.92%) 0.000462632 - 0.762165611 Hartree
286 RY*(5)C23 s(97.51%)p0.00(0.44%)d0.02(2.05%) 0.000260417 - 1.140337003 Hartree
287 RY*(6)C23 s(0.07%)p22.41(1.52%)d99.99(98.41%) 0.000100987 - 2.370656484 Hartree
288 RY*(7)C23 s(55.10%)p0.01(0.31%)d0.81(44.58%) 0.000046149 - 3.431595317 Hartree
289 RY*(8)C23 s(8.47%)p0.52(4.36%)d10.29(87.17%) 0.000010285 - 2.297199231 Hartree
290 RY*(9)C23 s(0.05%)p99.99(9.77%)d99.99(90.18%) 0.000001309 - 1.727384726 Hartree
291 RY*(10)C23 s(38.06%)p0.08(3.06%)d1.55(58.88%) 0.000010573 - 2.869934623 Hartree
292 RY*(1)C24 s(0.43%)p99.99(91.77%)d18.00(7.80%) 0.004703550 - 1.284741254 Hartree
293 RY*(2)C24 s(0.00%)p1.00(98.51%)d0.02(1.49%) 0.002708551 - 0.713134197 Hartree
294 RY*(3)C24 s(0.00%)p1.00(3.22%)d30.01(96.77%) 0.000617479 - 1.909354650 Hartree
295 RY*(4)C24 s(0.01%)p1.00(87.31%)d0.15(12.68%) 0.000480163 - 0.759153609 Hartree
296 RY*(5)C24 s(96.45%)p0.00(0.07%)d0.04(3.49%) 0.000217018 - 1.134734619 Hartree
297 RY*(6)C24 s(0.07%)p21.83(1.54%)d99.99(98.39%) 0.000102839 - 2.370746513 Hartree
298 RY*(7)C24 s(54.68%)p0.00(0.16%)d0.83(45.16%) 0.000046873 - 3.434037834 Hartree
299 RY*(8)C24 s(38.62%)p0.07(2.70%)d1.52(58.68%) 0.000005769 - 2.824986702 Hartree
300 RY*(9)C24 s(1.34%)p6.44(8.60%)d67.44(90.07%) 0.000006486 - 1.905446604 Hartree
301 RY*(10)C24 s(8.45%)p0.74(6.26%)d10.09(85.29%) 0.000006483 - 2.151422791 Hartree
302 RY*(1)C25 s(0.31%)p99.99(92.37%)d23.79(7.32%) 0.004857408 - 1.282485460 Hartree
303 RY*(2)C25 s(0.16%)p99.99(98.37%)d9.00(1.46%) 0.002889489 - 0.720884370 Hartree
304 RY*(3)C25 s(0.09%)p6.07(0.53%)d99.99(99.38%) 0.000626622 - 1.953769093 Hartree
305 RY*(4)C25 s(1.03%)p85.16(87.87%)d10.75(11.09%) 0.000407017 - 0.741405938 Hartree
306 RY*(5)C25 s(96.53%)p0.01(1.14%)d0.02(2.33%) 0.000251705 - 1.136160120 Hartree
307 RY*(6)C25 s(0.13%)p11.56(1.51%)d99.99(98.36%) 0.000102435 - 2.373336439 Hartree
308 RY*(7)C25 s(53.71%)p0.01(0.35%)d0.86(45.94%) 0.000046938 - 3.419822395 Hartree
309 RY*(8)C25 s(1.85%)p4.26(7.90%)d48.67(90.24%) 0.000010711 - 2.027135384 Hartree
310 RY*(9)C25 s(37.59%)p0.03(1.03%)d1.63(61.38%) 0.000006394 - 2.883181580 Hartree
311 RY*(10)C25 s(8.64%)p1.05(9.05%)d9.53(82.31%) 0.000005877 - 1.996824122 Hartree
312 RY*(1)C26 s(0.13%)p99.99(93.20%)d50.09(6.67%) 0.004958430 - 1.282391507 Hartree
313 RY*(2)C26 s(0.05%)p99.99(97.89%)d40.49(2.06%) 0.002499357 - 0.789433525 Hartree
314 RY*(3)C26 s(0.11%)p99.99(22.90%)d99.99(76.99%) 0.000654405 - 1.666954289 Hartree
315 RY*(4)C26 s(7.75%)p8.91(69.12%)d2.98(23.13%) 0.000519043 - 1.041125056 Hartree
316 RY*(5)C26 s(86.31%)p0.04(3.88%)d0.11(9.81%) 0.000356897 - 1.212026511 Hartree
317 RY*(6)C26 s(3.03%)p0.74(2.25%)d31.28(94.72%) 0.000101669 - 2.330223063 Hartree
318 RY*(7)C26 s(5.56%)p0.29(1.64%)d16.68(92.80%) 0.000064248 - 2.185239141 Hartree
319 RY*(8)C26 s(50.35%)p0.05(2.66%)d0.93(46.99%) 0.000042657 - 3.124421899 Hartree
320 RY*(9)C26 s(43.51%)p0.05(2.12%)d1.25(54.38%) 0.000018230 - 3.083500432 Hartree
321 RY*(10)C26 s(3.24%)p1.39(4.49%)d28.52(92.28%) 0.000012405 - 2.183800891 Hartree
322 RY*(1)H27 s(100.00%) 0.000867098 - 0.632518289 Hartree
323 RY*(1)H28 s(100.00%) 0.000869179 - 0.571102939 Hartree
324 RY*(1)H29 s(100.00%) 0.000846805 - 0.568435390 Hartree
325 RY*(1)H30 s(100.00%) 0.000878163 - 0.568376331 Hartree
326 RY*(1)H31 s(100.00%) 0.001036990 - 0.586784315 Hartree
327 RY*(1)C32 s(0.01%)p99.99(93.03%)d99.99(6.96%) 0.004846106 - 1.275190751 Hartree
328 RY*(2)C32 s(0.28%)p99.99(97.45%)d8.08(2.27%) 0.002492141 - 0.801584249 Hartree
329 RY*(3)C32 s(3.52%)p1.68(5.92%)d25.72(90.55%) 0.000650678 - 1.852772755 Hartree
330 RY*(4)C32 s(4.88%)p16.13(78.76%)d3.35(16.36%) 0.000513249 - 0.871612871 Hartree
331 RY*(5)C32 s(82.30%)p0.12(9.49%)d0.10(8.20%) 0.000386042 - 1.116635254 Hartree
332 RY*(6)C32 s(7.14%)p0.27(1.90%)d12.73(90.95%) 0.000098279 - 2.274104926 Hartree
333 RY*(7)C32 s(55.18%)p0.02(0.93%)d0.80(43.90%) 0.000046428 - 3.330360899 Hartree
334 RY*(8)C32 s(4.52%)p1.07(4.84%)d20.04(90.63%) 0.000038487 - 2.281316308 Hartree
335 RY*(9)C32 s(41.32%)p0.00(0.13%)d1.42(58.55%) 0.000010896 - 3.033103994 Hartree
336 RY*(10)C32 s(0.88%)p8.77(7.68%)d99.99(91.45%) 0.000009132 - 1.913449166 Hartree
337 RY*(1)C33 s(0.28%)p99.99(92.13%)d26.91(7.58%) 0.004741031 - 1.280401627 Hartree
338 RY*(2)C33 s(0.27%)p99.99(98.31%)d5.28(1.42%) 0.002961254 - 0.710043174 Hartree
339 RY*(3)C33 s(0.31%)p0.19(0.06%)d99.99(99.63%) 0.000622330 - 1.950469152 Hartree
340 RY*(4)C33 s(0.72%)p99.99(90.92%)d11.55(8.36%) 0.000526498 - 0.704574183 Hartree
341 RY*(5)C33 s(96.43%)p0.01(0.94%)d0.03(2.63%) 0.000279979 - 1.143615199 Hartree
342 RY*(6)C33 s(0.26%)p5.53(1.43%)d99.99(98.32%) 0.000101127 - 2.380352939 Hartree
343 RY*(7)C33 s(55.73%)p0.01(0.39%)d0.79(43.87%) 0.000045871 - 3.434650294 Hartree
344 RY*(8)C33 s(14.73%)p0.47(6.90%)d5.32(78.38%) 0.000014631 - 2.350981136 Hartree
345 RY*(9)C33 s(27.06%)p0.06(1.72%)d2.63(71.22%) 0.000007694 - 2.654116975 Hartree
346 RY*(10)C33 s(4.24%)p1.73(7.34%)d20.84(88.42%) 0.000001989 - 1.880119454 Hartree
347 RY*(1)C34 s(0.39%)p99.99(92.20%)d19.26(7.42%) 0.004975847 - 1.279637323 Hartree
348 RY*(2)C34 s(0.27%)p99.99(98.36%)d5.17(1.37%) 0.002766881 - 0.711361314 Hartree
349 RY*(3)C34 s(0.08%)p37.47(3.06%)d99.99(96.86%) 0.000632675 - 1.915045265 Hartree
350 RY*(4)C34 s(0.09%)p99.99(87.12%)d99.99(12.79%) 0.000478916 - 0.759001936 Hartree
351 RY*(5)C34 s(97.07%)p0.00(0.38%)d0.03(2.54%) 0.000258340 - 1.184940710 Hartree
352 RY*(6)C34 s(0.11%)p13.45(1.43%)d99.99(98.47%) 0.000109583 - 2.376243106 Hartree
353 RY*(7)C34 s(52.19%)p0.00(0.22%)d0.91(47.58%) 0.000045816 - 3.358905900 Hartree
354 RY*(8)C34 s(1.62%)p4.31(7.00%)d56.29(91.38%) 0.000015018 - 2.115316036 Hartree
355 RY*(9)C34 s(46.05%)p0.02(1.00%)d1.15(52.94%) 0.000008976 - 3.027467880 Hartree
356 RY*(10)C34 s(2.16%)p4.32(9.35%)d40.88(88.48%) 0.000001313 - 1.790759806 Hartree
357 RY*(1)C35 s(0.02%)p99.99(93.69%)d99.99(6.28%) 0.005820977 - 1.267634753 Hartree
358 RY*(2)C35 s(2.27%)p42.12(95.51%)d0.98(2.22%) 0.003227674 - 0.848815489 Hartree
359 RY*(3)C35 s(13.16%)p4.84(63.70%)d1.76(23.14%) 0.000930969 - 1.032132665 Hartree
360 RY*(4)C35 s(55.64%)p0.03(1.48%)d0.77(42.87%) 0.000617093 - 1.462523192 Hartree
361 RY*(5)C35 s(27.25%)p1.21(32.94%)d1.46(39.81%) 0.000481415 - 1.298424226 Hartree
362 RY*(6)C35 s(0.95%)p2.31(2.19%)d99.99(96.86%) 0.000101320 - 2.395845904 Hartree
363 RY*(7)C35 s(55.87%)p0.03(1.42%)d0.76(42.71%) 0.000050608 - 3.273850765 Hartree
364 RY*(8)C35 s(6.57%)p0.44(2.92%)d13.78(90.51%) 0.000048104 - 2.187242272 Hartree
365 RY*(9)C35 s(37.30%)p0.01(0.44%)d1.67(62.26%) 0.000014927 - 2.971763076 Hartree
366 RY*(10)C35 s(0.99%)p5.87(5.84%)d93.65(93.16%) 0.000021934 - 2.137924100 Hartree
367 RY*(1)H36 s(100.00%) 0.001562405 - 0.713185786 Hartree
368 RY*(1)H37 s(100.00%) 0.000905198 - 0.564797327 Hartree
369 RY*(1)H38 s(100.00%) 0.000871573 - 0.564531428 Hartree
370 RY*(1)H39 s(100.00%) 0.001037392 - 0.589975817 Hartree
371 RY*(1)C40 s(12.58%)p6.14(77.17%)d0.82(10.25%) 0.003214351 - 1.174205658 Hartree
372 RY*(2)C40 s(17.91%)p4.03(72.16%)d0.55(9.93%) 0.002252445 - 1.184433145 Hartree
373 RY*(3)C40 s(0.13%)p99.99(97.87%)d14.81(1.99%) 0.001553494 - 0.904250703 Hartree
374 RY*(4)C40 s(51.77%)p0.42(21.68%)d0.51(26.54%) 0.000870994 - 1.531728173 Hartree
375 RY*(5)C40 s(0.12%)p0.90(0.11%)d99.99(99.77%) 0.000330989 - 1.935739812 Hartree
376 RY*(6)C40 s(0.58%)p23.17(13.52%)d99.99(85.89%) 0.000232685 - 1.978522212 Hartree
377 RY*(7)C40 s(2.92%)p1.51(4.40%)d31.71(92.68%) 0.000165227 - 2.156417556 Hartree
378 RY*(8)C40 s(13.82%)p0.30(4.10%)d5.94(82.08%) 0.000147834 - 2.066923052 Hartree
379 RY*(9)C40 s(1.63%)p5.54(9.06%)d54.66(89.31%) 0.000093551 - 1.911282317 Hartree
380 RY*(10)C40 s(98.56%)p0.00(0.10%)d0.01(1.34%) 0.000009153 - 4.188199091 Hartree
381 RY*(1)C41 s(0.92%)p99.99(92.23%)d7.42(6.85%) 0.004694101 - 1.115843592 Hartree
382 RY*(2)C41 s(0.60%)p99.99(83.06%)d27.40(16.34%) 0.001891357 - 0.960177598 Hartree
383 RY*(3)C41 s(0.44%)p99.99(89.51%)d22.79(10.05%) 0.001114547 - 0.816964123 Hartree
384 RY*(4)C41 s(87.58%)p0.03(2.82%)d0.11(9.60%) 0.000594340 - 1.623967091 Hartree
385 RY*(5)C41 s(4.14%)p0.13(0.52%)d23.01(95.34%) 0.000253452 - 1.908207614 Hartree
386 RY*(6)C41 s(1.64%)p2.84(4.65%)d57.16(93.71%) 0.000134389 - 2.181040565 Hartree
387 RY*(7)C41 s(5.28%)p1.10(5.81%)d16.84(88.92%) 0.000037427 - 2.124543554 Hartree
388 RY*(8)C41 s(11.89%)p1.47(17.48%)d5.94(70.63%) 0.000035650 - 2.134135808 Hartree
389 RY*(9)C41 s(87.20%)p0.03(2.55%)d0.12(10.25%) 0.000004965 - 3.826443060 Hartree
390 RY*(10)C41 s(0.36%)p4.29(1.54%)d99.99(98.11%) 0.000012118 - 2.043946887 Hartree
391 RY*(1)C42 s(4.14%)p21.38(88.52%)d1.77(7.34%) 0.003769407 - 1.118661569 Hartree
392 RY*(2)C42 s(1.15%)p63.38(72.83%)d22.64(26.02%) 0.001432704 - 1.063794085 Hartree
393 RY*(3)C42 s(0.11%)p99.99(93.76%)d54.39(6.13%) 0.001013945 - 0.750164162 Hartree
394 RY*(4)C42 s(82.78%)p0.04(3.70%)d0.16(13.52%) 0.000397610 - 1.639670725 Hartree
395 RY*(5)C42 s(0.03%)p26.70(0.88%)d99.99(99.08%) 0.000242750 - 1.882464100 Hartree
396 RY*(6)C42 s(1.37%)p4.17(5.73%)d67.63(92.90%) 0.000094312 - 2.180475542 Hartree
397 RY*(7)C42 s(13.96%)p1.45(20.31%)d4.71(65.73%) 0.000055724 - 2.094132091 Hartree
398 RY*(8)C42 s(7.59%)p1.12(8.54%)d11.05(83.87%) 0.000025758 - 1.902687322 Hartree
399 RY*(9)C42 s(5.45%)p0.49(2.65%)d16.87(91.91%) 0.000007557 - 2.127955864 Hartree
400 RY*(10)C42 s(83.46%)p0.04(3.25%)d0.16(13.28%) 0.000003318 - 3.825305542 Hartree
401 RY*(1)C43 s(3.03%)p29.24(88.69%)d2.73(8.28%) 0.003907772 - 1.137915909 Hartree
402 RY*(2)C43 s(1.01%)p70.19(71.00%)d27.67(27.99%) 0.001380597 - 1.076365753 Hartree
403 RY*(3)C43 s(0.00%)p1.00(92.67%)d0.08(7.33%) 0.000953019 - 0.755533160 Hartree
404 RY*(4)C43 s(89.06%)p0.05(4.03%)d0.08(6.91%) 0.000361682 - 1.588714471 Hartree
405 RY*(5)C43 s(0.03%)p47.14(1.52%)d99.99(98.45%) 0.000241803 - 1.879241254 Hartree
406 RY*(6)C43 s(0.00%)p1.00(5.87%)d16.04(94.13%) 0.000094204 - 2.176905754 Hartree
407 RY*(7)C43 s(16.20%)p1.35(21.93%)d3.82(61.87%) 0.000050208 - 2.125159873 Hartree
408 RY*(8)C43 s(1.77%)p1.71(3.02%)d53.91(95.22%) 0.000016484 - 1.988256651 Hartree
409 RY*(9)C43 s(85.37%)p0.04(3.70%)d0.13(10.93%) 0.000001219 - 3.805642590 Hartree
410 RY*(10)C43 s(3.58%)p2.17(7.75%)d24.80(88.68%) 0.000004788 - 2.020980470 Hartree
411 RY*(1)C44 s(4.26%)p20.78(88.40%)d1.73(7.34%) 0.003765835 - 1.117145935 Hartree
412 RY*(2)C44 s(0.86%)p85.44(73.45%)d29.88(25.69%) 0.001460182 - 1.058871607 Hartree
413 RY*(3)C44 s(0.08%)p99.99(93.70%)d76.91(6.22%) 0.001009150 - 0.751341279 Hartree
414 RY*(4)C44 s(83.28%)p0.04(3.49%)d0.16(13.24%) 0.000404537 - 1.643767516 Hartree
415 RY*(5)C44 s(0.01%)p1.00(1.00%)d99.07(99.00%) 0.000241254 - 1.881260608 Hartree
416 RY*(6)C44 s(0.94%)p5.83(5.50%)d99.08(93.55%) 0.000095857 - 2.183128486 Hartree
417 RY*(7)C44 s(14.67%)p1.37(20.17%)d4.44(65.16%) 0.000053916 - 2.108684389 Hartree
418 RY*(8)C44 s(7.94%)p1.34(10.68%)d10.24(81.37%) 0.000018967 - 1.987337934 Hartree
419 RY*(9)C44 s(4.43%)p0.06(0.27%)d21.53(95.30%) 0.000015279 - 2.113592578 Hartree
420 RY*(10)C44 s(83.59%)p0.04(3.50%)d0.15(12.91%) 0.000002459 - 3.747290193 Hartree
421 RY*(1)C45 s(0.50%)p99.99(92.60%)d13.72(6.90%) 0.004643869 - 1.115542233 Hartree
422 RY*(2)C45 s(1.67%)p48.52(81.05%)d10.34(17.28%) 0.001788054 - 0.981916461 Hartree
423 RY*(3)C45 s(1.59%)p55.62(88.65%)d6.12(9.76%) 0.001078507 - 0.823098681 Hartree
424 RY*(4)C45 s(86.81%)p0.05(4.58%)d0.10(8.61%) 0.000617765 - 1.594630654 Hartree
425 RY*(5)C45 s(3.37%)p0.18(0.61%)d28.50(96.02%) 0.000250101 - 1.911798035 Hartree
426 RY*(6)C45 s(1.31%)p3.85(5.05%)d71.34(93.64%) 0.000131506 - 2.174709536 Hartree
427 RY*(7)C45 s(21.55%)p0.74(16.04%)d2.90(62.41%) 0.000034093 - 2.315130310 Hartree
428 RY*(8)C45 s(1.44%)p4.08(5.86%)d64.45(92.70%) 0.000036818 - 2.085622442 Hartree
429 RY*(9)C45 s(0.04%)p59.15(2.16%)d99.99(97.80%) 0.000012019 - 2.054075819 Hartree
430 RY*(10)C45 s(81.77%)p0.04(3.56%)d0.18(14.67%) 0.000003004 - 3.664971433 Hartree
431 RY*(1)H46 s(100.00%) 0.002021615 - 0.679083449 Hartree
432 RY*(1)H47 s(100.00%) 0.001339294 - 0.745552192 Hartree
433 RY*(1)H48 s(100.00%) 0.001352901 - 0.753316871 Hartree
434 RY*(1)H49 s(100.00%) 0.001173486 - 0.660253564 Hartree
435 RY*(1)H50 s(100.00%) 0.001906795 - 0.679737960 Hartree
436 RY*(1)H51 s(100.00%) 0.001161784 - 0.657157602 Hartree
437 RY*(1)H52 s(100.00%) 0.001317852 - 0.741912379 Hartree
438 RY*(1)H53 s(100.00%) 0.001179111 - 0.659382302 Hartree
439 RY*(1)H54 s(100.00%) 0.001372151 - 0.817031359 Hartree
440 RY*(1)H55 s(100.00%) 0.002034781 - 0.679703457 Hartree
441 RY*(1)H56 s(100.00%) 0.002682387 - 0.794722752 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 1, 2 1.983359552 - -0.579469116 Hartree
2 BD(1)C1-C6 3, 4 1.980373846 - -0.574749129 Hartree
3 BD(1)C1-H17 5, 6 1.970092457 - -0.474458954 Hartree
4 BD(1)C1-P18 7, 8 1.951376504 - -0.489124651 Hartree
5 BD(1)C2-C3 9, 10 1.980762416 - -0.569292728 Hartree
6 BD(1)C2-H15 11, 12 1.981531161 - -0.477109992 Hartree
7 BD(1)C2-H16 13, 14 1.982143865 - -0.477338979 Hartree
8 BD(1)C3-C4 15, 16 1.985502880 - -0.571310825 Hartree
9 BD(1)C3-H13 17, 18 1.981918014 - -0.474410574 Hartree
10 BD(1)C3-H14 19, 20 1.981946060 - -0.476763067 Hartree
11 BD(1)C4-C5 21, 22 1.985494350 - -0.570812226 Hartree
12 BD(1)C4-H11 23, 24 1.981714921 - -0.474352245 Hartree
13 BD(1)C4-H12 25, 26 1.982194932 - -0.476763470 Hartree
14 BD(1)C5-C6 27, 28 1.982063166 - -0.569250401 Hartree
15 BD(1)C5-H9 29, 30 1.981633734 - -0.473341084 Hartree
16 BD(1)C5-H10 31, 32 1.981847529 - -0.475955592 Hartree
17 BD(1)C6-H7 33, 34 1.981993782 - -0.473644820 Hartree
18 BD(1)C6-H8 35, 36 1.980855844 - -0.476240877 Hartree
19 BD(1)P18-C19 37, 38 1.962738077 - -0.521056789 Hartree
20 BD(1)P18-C40 39, 40 1.965095277 - -0.495604710 Hartree
21 BD(1)C19-C20 41, 42 1.971215877 - -0.677768634 Hartree
22 BD(1)C19-C35 43, 44 1.977145381 - -0.684654209 Hartree
23 BD(2)C19-C35 45, 46 1.665698321 - -0.239875514 Hartree
24 BD(1)C20-C21 47, 48 1.971383099 - -0.622788260 Hartree
25 BD(1)C20-C32 49, 50 1.969698894 - -0.675043937 Hartree
26 BD(2)C20-C32 51, 52 1.652082380 - -0.235842987 Hartree
27 BD(1)C21-C22 53, 54 1.971817588 - -0.675510056 Hartree
28 BD(2)C21-C22 55, 56 1.659207160 - -0.234849692 Hartree
29 BD(1)C21-C26 57, 58 1.971633491 - -0.675026224 Hartree
30 BD(1)C22-C23 59, 60 1.979584754 - -0.680213774 Hartree
31 BD(1)C22-H31 61, 62 1.982186373 - -0.509823455 Hartree
32 BD(1)C23-C24 63, 64 1.980810702 - -0.680651983 Hartree
33 BD(2)C23-C24 65, 66 1.667920896 - -0.236697530 Hartree
34 BD(1)C23-H30 67, 68 1.982658582 - -0.511942964 Hartree
35 BD(1)C24-C25 69, 70 1.980798467 - -0.678682374 Hartree
36 BD(1)C24-H29 71, 72 1.983158762 - -0.512229136 Hartree
37 BD(1)C25-C26 73, 74 1.979482071 - -0.679834127 Hartree
38 BD(2)C25-C26 75, 76 1.663621649 - -0.234456275 Hartree
39 BD(1)C25-H28 77, 78 1.982472163 - -0.509753663 Hartree
40 BD(1)C26-H27 79, 80 1.980872643 - -0.505313508 Hartree
41 BD(1)C32-C33 81, 82 1.979622736 - -0.684163125 Hartree
42 BD(1)C32-H39 83, 84 1.981421019 - -0.509694938 Hartree
43 BD(1)C33-C34 85, 86 1.980630299 - -0.684219922 Hartree
44 BD(2)C33-C34 87, 88 1.657832743 - -0.239581791 Hartree
45 BD(1)C33-H38 89, 90 1.982641013 - -0.515494410 Hartree
46 BD(1)C34-C35 91, 92 1.978299471 - -0.684058587 Hartree
47 BD(1)C34-H37 93, 94 1.982726312 - -0.514734653 Hartree
48 BD(1)C35-H36 95, 96 1.980922961 - -0.513158159 Hartree
49 BD(1)C40-C41 97, 98 1.980394405 - -0.575053594 Hartree
50 BD(1)C40-C45 99, 100 1.980520204 - -0.573387822 Hartree
51 BD(1)C40-H56 101, 102 1.977589521 - -0.485494713 Hartree
52 BD(1)C41-C42 103, 104 1.985933563 - -0.571856154 Hartree
53 BD(1)C41-H54 105, 106 1.982263674 - -0.484134240 Hartree
54 BD(1)C41-H55 107, 108 1.979175359 - -0.475444225 Hartree
55 BD(1)C42-C43 109, 110 1.985032989 - -0.568868254 Hartree
56 BD(1)C42-H52 111, 112 1.980082429 - -0.472416379 Hartree
57 BD(1)C42-H53 113, 114 1.981606618 - -0.474880302 Hartree
58 BD(1)C43-C44 115, 116 1.985330084 - -0.568896873 Hartree
59 BD(1)C43-H50 117, 118 1.982465495 - -0.472465450 Hartree
60 BD(1)C43-H51 119, 120 1.982549930 - -0.475003310 Hartree
61 BD(1)C44-C45 121, 122 1.985833974 - -0.570102224 Hartree
62 BD(1)C44-H48 123, 124 1.980041233 - -0.471568399 Hartree
63 BD(1)C44-H49 125, 126 1.981466163 - -0.474032892 Hartree
64 BD(1)C45-H46 127, 128 1.979455018 - -0.474671074 Hartree
65 BD(1)C45-H47 129, 130 1.982577943 - -0.479993525 Hartree
66 CR(1)C1 131 1.999206683 - -10.050371167 Hartree
67 CR(1)C2 132 1.999279282 - -10.034893940 Hartree
68 CR(1)C3 133 1.999327459 - -10.038473031 Hartree
69 CR(1)C4 134 1.999327562 - -10.037639238 Hartree
70 CR(1)C5 135 1.999327555 - -10.037356739 Hartree
71 CR(1)C6 136 1.999290557 - -10.034205210 Hartree
72 CR(1)P18 137 1.999999118 - -76.089915501 Hartree
73 CR(2)P18 138 1.999037459 - -7.311249467 Hartree
74 CR(3)P18 139 1.999839158 - -4.686003961 Hartree
75 CR(4)P18 140 1.999847765 - -4.685799575 Hartree
76 CR(5)P18 141 1.999872675 - -4.683497561 Hartree
77 CR(1)C19 142 1.998894259 - -10.047876109 Hartree
78 CR(1)C20 143 1.998940254 - -10.042197560 Hartree
79 CR(1)C21 144 1.998994543 - -10.039418539 Hartree
80 CR(1)C22 145 1.999027310 - -10.035408419 Hartree
81 CR(1)C23 146 1.999093641 - -10.038493551 Hartree
82 CR(1)C24 147 1.999096192 - -10.038778284 Hartree
83 CR(1)C25 148 1.999091814 - -10.037334437 Hartree
84 CR(1)C26 149 1.999021231 - -10.033606681 Hartree
85 CR(1)C32 150 1.999031446 - -10.036494256 Hartree
86 CR(1)C33 151 1.999081419 - -10.040258545 Hartree
87 CR(1)C34 152 1.999076021 - -10.039975874 Hartree
88 CR(1)C35 153 1.999023310 - -10.036226126 Hartree
89 CR(1)C40 154 1.999249500 - -10.053178158 Hartree
90 CR(1)C41 155 1.999301646 - -10.039858951 Hartree
91 CR(1)C42 156 1.999325635 - -10.035198321 Hartree
92 CR(1)C43 157 1.999330222 - -10.035864849 Hartree
93 CR(1)C44 158 1.999327228 - -10.034648916 Hartree
94 CR(1)C45 159 1.999304797 - -10.038103869 Hartree
95 LP(1)P18 160 1.937542706 - -0.367695057 Hartree
96 RY*(1)C1 161 0.004306518 - 1.164908548 Hartree
97 RY*(2)C1 162 0.002351228 - 1.240866063 Hartree
98 RY*(3)C1 163 0.002059426 - 0.838168355 Hartree
99 RY*(4)C1 164 0.001237689 - 1.545950422 Hartree
100 RY*(5)C1 165 0.000266294 - 1.976479800 Hartree
101 RY*(6)C1 166 0.000266979 - 1.951749889 Hartree
102 RY*(7)C1 167 0.000193855 - 2.093722302 Hartree
103 RY*(8)C1 168 0.000095610 - 2.091829065 Hartree
104 RY*(9)C1 169 0.000079950 - 2.042869433 Hartree
105 RY*(10)C1 170 0.000007567 - 4.130609311 Hartree
106 RY*(1)C2 171 0.004432431 - 1.097970809 Hartree
107 RY*(2)C2 172 0.002536736 - 1.014451969 Hartree
108 RY*(3)C2 173 0.001120828 - 0.948023681 Hartree
109 RY*(4)C2 174 0.000602956 - 1.455774160 Hartree
110 RY*(5)C2 175 0.000237145 - 1.915043846 Hartree
111 RY*(6)C2 176 0.000111248 - 1.938130646 Hartree
112 RY*(7)C2 177 0.000076071 - 2.208946743 Hartree
113 RY*(8)C2 178 0.000006907 - 4.081085909 Hartree
114 RY*(9)C2 179 0.000013303 - 2.092673941 Hartree
115 RY*(10)C2 180 0.000015816 - 2.049673579 Hartree
116 RY*(1)C3 181 0.004096688 - 1.120953499 Hartree
117 RY*(2)C3 182 0.001401543 - 1.065901260 Hartree
118 RY*(3)C3 183 0.000994267 - 0.750166747 Hartree
119 RY*(4)C3 184 0.000389002 - 1.601876561 Hartree
120 RY*(5)C3 185 0.000246217 - 1.883318931 Hartree
121 RY*(6)C3 186 0.000097607 - 2.183294976 Hartree
122 RY*(7)C3 187 0.000051574 - 2.114439372 Hartree
123 RY*(8)C3 188 0.000014515 - 1.915545012 Hartree
124 RY*(9)C3 189 0.000008820 - 2.124199841 Hartree
125 RY*(10)C3 190 0.000002483 - 3.790747406 Hartree
126 RY*(1)C4 191 0.003725934 - 1.134379657 Hartree
127 RY*(2)C4 192 0.001337934 - 1.092054452 Hartree
128 RY*(3)C4 193 0.000922556 - 0.757721496 Hartree
129 RY*(4)C4 194 0.000354341 - 1.593933354 Hartree
130 RY*(5)C4 195 0.000242396 - 1.874247612 Hartree
131 RY*(6)C4 196 0.000096341 - 2.172717956 Hartree
132 RY*(7)C4 197 0.000051381 - 2.074710138 Hartree
133 RY*(8)C4 198 0.000009948 - 2.072178947 Hartree
134 RY*(9)C4 199 0.000012626 - 1.953995691 Hartree
135 RY*(10)C4 200 0.000001705 - 3.802122980 Hartree
136 RY*(1)C5 201 0.004092400 - 1.122527820 Hartree
137 RY*(2)C5 202 0.001403130 - 1.067830478 Hartree
138 RY*(3)C5 203 0.000985751 - 0.753094714 Hartree
139 RY*(4)C5 204 0.000388173 - 1.589542735 Hartree
140 RY*(5)C5 205 0.000249338 - 1.886002068 Hartree
141 RY*(6)C5 206 0.000097023 - 2.175050570 Hartree
142 RY*(7)C5 207 0.000048864 - 2.177547624 Hartree
143 RY*(8)C5 208 0.000002528 - 3.422221104 Hartree
144 RY*(9)C5 209 0.000005963 - 2.311113486 Hartree
145 RY*(10)C5 210 0.000011964 - 2.045707746 Hartree
146 RY*(1)C6 211 0.004345579 - 1.094868433 Hartree
147 RY*(2)C6 212 0.002167001 - 0.962331232 Hartree
148 RY*(3)C6 213 0.001022799 - 0.929584609 Hartree
149 RY*(4)C6 214 0.000497476 - 1.535413263 Hartree
150 RY*(5)C6 215 0.000243227 - 1.913167941 Hartree
151 RY*(6)C6 216 0.000095958 - 2.033608198 Hartree
152 RY*(7)C6 217 0.000088240 - 2.127103108 Hartree
153 RY*(8)C6 218 0.000018760 - 2.094944975 Hartree
154 RY*(9)C6 219 0.000007518 - 2.124567423 Hartree
155 RY*(10)C6 220 0.000005540 - 3.944713573 Hartree
156 RY*(1)H7 221 0.001272529 - 0.689249750 Hartree
157 RY*(1)H8 222 0.001705418 - 0.783937144 Hartree
158 RY*(1)H9 223 0.001827724 - 0.682390197 Hartree
159 RY*(1)H10 224 0.001181331 - 0.657114784 Hartree
160 RY*(1)H11 225 0.001859512 - 0.680413078 Hartree
161 RY*(1)H12 226 0.001169126 - 0.656151884 Hartree
162 RY*(1)H13 227 0.001825599 - 0.680371973 Hartree
163 RY*(1)H14 228 0.001255630 - 0.656524222 Hartree
164 RY*(1)H15 229 0.001921609 - 0.771652412 Hartree
165 RY*(1)H16 230 0.001754615 - 0.754192530 Hartree
166 RY*(1)H17 231 0.002849369 - 0.791294476 Hartree
167 RY*(1)P18 232 0.004321638 - 0.685308382 Hartree
168 RY*(2)P18 233 0.003566573 - 0.901104246 Hartree
169 RY*(3)P18 234 0.002319383 - 1.055151000 Hartree
170 RY*(4)P18 235 0.001766948 - 0.895485275 Hartree
171 RY*(5)P18 236 0.001051079 - 1.068837057 Hartree
172 RY*(6)P18 237 0.000937133 - 0.964472546 Hartree
173 RY*(7)P18 238 0.000821482 - 0.970874736 Hartree
174 RY*(8)P18 239 0.000610293 - 0.891978028 Hartree
175 RY*(9)P18 240 0.000314122 - 0.946702947 Hartree
176 RY*(10)P18 241 0.000003874 - 3.462512753 Hartree
177 RY*(1)C19 242 0.006450269 - 1.231545761 Hartree
178 RY*(2)C19 243 0.003186921 - 0.882755667 Hartree
179 RY*(3)C19 244 0.001695091 - 1.115615494 Hartree
180 RY*(4)C19 245 0.000793869 - 1.125296724 Hartree
181 RY*(5)C19 246 0.000612063 - 1.936669428 Hartree
182 RY*(6)C19 247 0.000270772 - 2.174031406 Hartree
183 RY*(7)C19 248 0.000165852 - 1.945648854 Hartree
184 RY*(8)C19 249 0.000098010 - 2.358153204 Hartree
185 RY*(9)C19 250 0.000037890 - 2.946492991 Hartree
186 RY*(10)C19 251 0.000012714 - 3.534213454 Hartree
187 RY*(1)C20 252 0.007164096 - 1.262196167 Hartree
188 RY*(2)C20 253 0.004554815 - 0.923028887 Hartree
189 RY*(3)C20 254 0.002347564 - 0.885697280 Hartree
190 RY*(4)C20 255 0.000622658 - 1.903698871 Hartree
191 RY*(5)C20 256 0.000598715 - 1.419051329 Hartree
192 RY*(6)C20 257 0.000439619 - 2.042003113 Hartree
193 RY*(7)C20 258 0.000099488 - 2.124943146 Hartree
194 RY*(8)C20 259 0.000068849 - 3.814973948 Hartree
195 RY*(9)C20 260 0.000063014 - 2.415834557 Hartree
196 RY*(10)C20 261 0.000022904 - 2.733224680 Hartree
197 RY*(1)C21 262 0.005529123 - 1.298240086 Hartree
198 RY*(2)C21 263 0.004199671 - 0.972426078 Hartree
199 RY*(3)C21 264 0.002116124 - 0.855658030 Hartree
200 RY*(4)C21 265 0.000685751 - 1.193692385 Hartree
201 RY*(5)C21 266 0.000674005 - 1.956536801 Hartree
202 RY*(6)C21 267 0.000474473 - 2.309262459 Hartree
203 RY*(7)C21 268 0.000105952 - 2.130869049 Hartree
204 RY*(8)C21 269 0.000085754 - 2.836096508 Hartree
205 RY*(9)C21 270 0.000060422 - 3.263829465 Hartree
206 RY*(10)C21 271 0.000024089 - 2.881298822 Hartree
207 RY*(1)C22 272 0.004788520 - 1.282446782 Hartree
208 RY*(2)C22 273 0.002593267 - 0.781428196 Hartree
209 RY*(3)C22 274 0.000650621 - 1.929603290 Hartree
210 RY*(4)C22 275 0.000534744 - 0.755810764 Hartree
211 RY*(5)C22 276 0.000358054 - 1.108503344 Hartree
212 RY*(6)C22 277 0.000108012 - 2.354576479 Hartree
213 RY*(7)C22 278 0.000047721 - 3.454529000 Hartree
214 RY*(8)C22 279 0.000039704 - 2.213200212 Hartree
215 RY*(9)C22 280 0.000009654 - 2.888626220 Hartree
216 RY*(10)C22 281 0.000012065 - 2.010808761 Hartree
217 RY*(1)C23 282 0.004859675 - 1.276577006 Hartree
218 RY*(2)C23 283 0.002936911 - 0.716868658 Hartree
219 RY*(3)C23 284 0.000634793 - 1.915454087 Hartree
220 RY*(4)C23 285 0.000462632 - 0.762165611 Hartree
221 RY*(5)C23 286 0.000260417 - 1.140337003 Hartree
222 RY*(6)C23 287 0.000100987 - 2.370656484 Hartree
223 RY*(7)C23 288 0.000046149 - 3.431595317 Hartree
224 RY*(8)C23 289 0.000010285 - 2.297199231 Hartree
225 RY*(9)C23 290 0.000001309 - 1.727384726 Hartree
226 RY*(10)C23 291 0.000010573 - 2.869934623 Hartree
227 RY*(1)C24 292 0.004703550 - 1.284741254 Hartree
228 RY*(2)C24 293 0.002708551 - 0.713134197 Hartree
229 RY*(3)C24 294 0.000617479 - 1.909354650 Hartree
230 RY*(4)C24 295 0.000480163 - 0.759153609 Hartree
231 RY*(5)C24 296 0.000217018 - 1.134734619 Hartree
232 RY*(6)C24 297 0.000102839 - 2.370746513 Hartree
233 RY*(7)C24 298 0.000046873 - 3.434037834 Hartree
234 RY*(8)C24 299 0.000005769 - 2.824986702 Hartree
235 RY*(9)C24 300 0.000006486 - 1.905446604 Hartree
236 RY*(10)C24 301 0.000006483 - 2.151422791 Hartree
237 RY*(1)C25 302 0.004857408 - 1.282485460 Hartree
238 RY*(2)C25 303 0.002889489 - 0.720884370 Hartree
239 RY*(3)C25 304 0.000626622 - 1.953769093 Hartree
240 RY*(4)C25 305 0.000407017 - 0.741405938 Hartree
241 RY*(5)C25 306 0.000251705 - 1.136160120 Hartree
242 RY*(6)C25 307 0.000102435 - 2.373336439 Hartree
243 RY*(7)C25 308 0.000046938 - 3.419822395 Hartree
244 RY*(8)C25 309 0.000010711 - 2.027135384 Hartree
245 RY*(9)C25 310 0.000006394 - 2.883181580 Hartree
246 RY*(10)C25 311 0.000005877 - 1.996824122 Hartree
247 RY*(1)C26 312 0.004958430 - 1.282391507 Hartree
248 RY*(2)C26 313 0.002499357 - 0.789433525 Hartree
249 RY*(3)C26 314 0.000654405 - 1.666954289 Hartree
250 RY*(4)C26 315 0.000519043 - 1.041125056 Hartree
251 RY*(5)C26 316 0.000356897 - 1.212026511 Hartree
252 RY*(6)C26 317 0.000101669 - 2.330223063 Hartree
253 RY*(7)C26 318 0.000064248 - 2.185239141 Hartree
254 RY*(8)C26 319 0.000042657 - 3.124421899 Hartree
255 RY*(9)C26 320 0.000018230 - 3.083500432 Hartree
256 RY*(10)C26 321 0.000012405 - 2.183800891 Hartree
257 RY*(1)H27 322 0.000867098 - 0.632518289 Hartree
258 RY*(1)H28 323 0.000869179 - 0.571102939 Hartree
259 RY*(1)H29 324 0.000846805 - 0.568435390 Hartree
260 RY*(1)H30 325 0.000878163 - 0.568376331 Hartree
261 RY*(1)H31 326 0.001036990 - 0.586784315 Hartree
262 RY*(1)C32 327 0.004846106 - 1.275190751 Hartree
263 RY*(2)C32 328 0.002492141 - 0.801584249 Hartree
264 RY*(3)C32 329 0.000650678 - 1.852772755 Hartree
265 RY*(4)C32 330 0.000513249 - 0.871612871 Hartree
266 RY*(5)C32 331 0.000386042 - 1.116635254 Hartree
267 RY*(6)C32 332 0.000098279 - 2.274104926 Hartree
268 RY*(7)C32 333 0.000046428 - 3.330360899 Hartree
269 RY*(8)C32 334 0.000038487 - 2.281316308 Hartree
270 RY*(9)C32 335 0.000010896 - 3.033103994 Hartree
271 RY*(10)C32 336 0.000009132 - 1.913449166 Hartree
272 RY*(1)C33 337 0.004741031 - 1.280401627 Hartree
273 RY*(2)C33 338 0.002961254 - 0.710043174 Hartree
274 RY*(3)C33 339 0.000622330 - 1.950469152 Hartree
275 RY*(4)C33 340 0.000526498 - 0.704574183 Hartree
276 RY*(5)C33 341 0.000279979 - 1.143615199 Hartree
277 RY*(6)C33 342 0.000101127 - 2.380352939 Hartree
278 RY*(7)C33 343 0.000045871 - 3.434650294 Hartree
279 RY*(8)C33 344 0.000014631 - 2.350981136 Hartree
280 RY*(9)C33 345 0.000007694 - 2.654116975 Hartree
281 RY*(10)C33 346 0.000001989 - 1.880119454 Hartree
282 RY*(1)C34 347 0.004975847 - 1.279637323 Hartree
283 RY*(2)C34 348 0.002766881 - 0.711361314 Hartree
284 RY*(3)C34 349 0.000632675 - 1.915045265 Hartree
285 RY*(4)C34 350 0.000478916 - 0.759001936 Hartree
286 RY*(5)C34 351 0.000258340 - 1.184940710 Hartree
287 RY*(6)C34 352 0.000109583 - 2.376243106 Hartree
288 RY*(7)C34 353 0.000045816 - 3.358905900 Hartree
289 RY*(8)C34 354 0.000015018 - 2.115316036 Hartree
290 RY*(9)C34 355 0.000008976 - 3.027467880 Hartree
291 RY*(10)C34 356 0.000001313 - 1.790759806 Hartree
292 RY*(1)C35 357 0.005820977 - 1.267634753 Hartree
293 RY*(2)C35 358 0.003227674 - 0.848815489 Hartree
294 RY*(3)C35 359 0.000930969 - 1.032132665 Hartree
295 RY*(4)C35 360 0.000617093 - 1.462523192 Hartree
296 RY*(5)C35 361 0.000481415 - 1.298424226 Hartree
297 RY*(6)C35 362 0.000101320 - 2.395845904 Hartree
298 RY*(7)C35 363 0.000050608 - 3.273850765 Hartree
299 RY*(8)C35 364 0.000048104 - 2.187242272 Hartree
300 RY*(9)C35 365 0.000014927 - 2.971763076 Hartree
301 RY*(10)C35 366 0.000021934 - 2.137924100 Hartree
302 RY*(1)H36 367 0.001562405 - 0.713185786 Hartree
303 RY*(1)H37 368 0.000905198 - 0.564797327 Hartree
304 RY*(1)H38 369 0.000871573 - 0.564531428 Hartree
305 RY*(1)H39 370 0.001037392 - 0.589975817 Hartree
306 RY*(1)C40 371 0.003214351 - 1.174205658 Hartree
307 RY*(2)C40 372 0.002252445 - 1.184433145 Hartree
308 RY*(3)C40 373 0.001553494 - 0.904250703 Hartree
309 RY*(4)C40 374 0.000870994 - 1.531728173 Hartree
310 RY*(5)C40 375 0.000330989 - 1.935739812 Hartree
311 RY*(6)C40 376 0.000232685 - 1.978522212 Hartree
312 RY*(7)C40 377 0.000165227 - 2.156417556 Hartree
313 RY*(8)C40 378 0.000147834 - 2.066923052 Hartree
314 RY*(9)C40 379 0.000093551 - 1.911282317 Hartree
315 RY*(10)C40 380 0.000009153 - 4.188199091 Hartree
316 RY*(1)C41 381 0.004694101 - 1.115843592 Hartree
317 RY*(2)C41 382 0.001891357 - 0.960177598 Hartree
318 RY*(3)C41 383 0.001114547 - 0.816964123 Hartree
319 RY*(4)C41 384 0.000594340 - 1.623967091 Hartree
320 RY*(5)C41 385 0.000253452 - 1.908207614 Hartree
321 RY*(6)C41 386 0.000134389 - 2.181040565 Hartree
322 RY*(7)C41 387 0.000037427 - 2.124543554 Hartree
323 RY*(8)C41 388 0.000035650 - 2.134135808 Hartree
324 RY*(9)C41 389 0.000004965 - 3.826443060 Hartree
325 RY*(10)C41 390 0.000012118 - 2.043946887 Hartree
326 RY*(1)C42 391 0.003769407 - 1.118661569 Hartree
327 RY*(2)C42 392 0.001432704 - 1.063794085 Hartree
328 RY*(3)C42 393 0.001013945 - 0.750164162 Hartree
329 RY*(4)C42 394 0.000397610 - 1.639670725 Hartree
330 RY*(5)C42 395 0.000242750 - 1.882464100 Hartree
331 RY*(6)C42 396 0.000094312 - 2.180475542 Hartree
332 RY*(7)C42 397 0.000055724 - 2.094132091 Hartree
333 RY*(8)C42 398 0.000025758 - 1.902687322 Hartree
334 RY*(9)C42 399 0.000007557 - 2.127955864 Hartree
335 RY*(10)C42 400 0.000003318 - 3.825305542 Hartree
336 RY*(1)C43 401 0.003907772 - 1.137915909 Hartree
337 RY*(2)C43 402 0.001380597 - 1.076365753 Hartree
338 RY*(3)C43 403 0.000953019 - 0.755533160 Hartree
339 RY*(4)C43 404 0.000361682 - 1.588714471 Hartree
340 RY*(5)C43 405 0.000241803 - 1.879241254 Hartree
341 RY*(6)C43 406 0.000094204 - 2.176905754 Hartree
342 RY*(7)C43 407 0.000050208 - 2.125159873 Hartree
343 RY*(8)C43 408 0.000016484 - 1.988256651 Hartree
344 RY*(9)C43 409 0.000001219 - 3.805642590 Hartree
345 RY*(10)C43 410 0.000004788 - 2.020980470 Hartree
346 RY*(1)C44 411 0.003765835 - 1.117145935 Hartree
347 RY*(2)C44 412 0.001460182 - 1.058871607 Hartree
348 RY*(3)C44 413 0.001009150 - 0.751341279 Hartree
349 RY*(4)C44 414 0.000404537 - 1.643767516 Hartree
350 RY*(5)C44 415 0.000241254 - 1.881260608 Hartree
351 RY*(6)C44 416 0.000095857 - 2.183128486 Hartree
352 RY*(7)C44 417 0.000053916 - 2.108684389 Hartree
353 RY*(8)C44 418 0.000018967 - 1.987337934 Hartree
354 RY*(9)C44 419 0.000015279 - 2.113592578 Hartree
355 RY*(10)C44 420 0.000002459 - 3.747290193 Hartree
356 RY*(1)C45 421 0.004643869 - 1.115542233 Hartree
357 RY*(2)C45 422 0.001788054 - 0.981916461 Hartree
358 RY*(3)C45 423 0.001078507 - 0.823098681 Hartree
359 RY*(4)C45 424 0.000617765 - 1.594630654 Hartree
360 RY*(5)C45 425 0.000250101 - 1.911798035 Hartree
361 RY*(6)C45 426 0.000131506 - 2.174709536 Hartree
362 RY*(7)C45 427 0.000034093 - 2.315130310 Hartree
363 RY*(8)C45 428 0.000036818 - 2.085622442 Hartree
364 RY*(9)C45 429 0.000012019 - 2.054075819 Hartree
365 RY*(10)C45 430 0.000003004 - 3.664971433 Hartree
366 RY*(1)H46 431 0.002021615 - 0.679083449 Hartree
367 RY*(1)H47 432 0.001339294 - 0.745552192 Hartree
368 RY*(1)H48 433 0.001352901 - 0.753316871 Hartree
369 RY*(1)H49 434 0.001173486 - 0.660253564 Hartree
370 RY*(1)H50 435 0.001906795 - 0.679737960 Hartree
371 RY*(1)H51 436 0.001161784 - 0.657157602 Hartree
372 RY*(1)H52 437 0.001317852 - 0.741912379 Hartree
373 RY*(1)H53 438 0.001179111 - 0.659382302 Hartree
374 RY*(1)H54 439 0.001372151 - 0.817031359 Hartree
375 RY*(1)H55 440 0.002034781 - 0.679703457 Hartree
376 RY*(1)H56 441 0.002682387 - 0.794722752 Hartree
377 BD*(1)C1-C2 0.026235868 - 0.389050052 Hartree
378 BD*(1)C1-C6 0.021462218 - 0.385693863 Hartree
379 BD*(1)C1-H17 0.018666173 - 0.453903071 Hartree
380 BD*(1)C1-P18 0.037690314 - 0.202187496 Hartree
381 BD*(1)C2-C3 0.016407323 - 0.396936753 Hartree
382 BD*(1)C2-H15 0.016380732 - 0.456354561 Hartree
383 BD*(1)C2-H16 0.012564917 - 0.474412350 Hartree
384 BD*(1)C3-C4 0.014911121 - 0.398613043 Hartree
385 BD*(1)C3-H13 0.015260617 - 0.455617597 Hartree
386 BD*(1)C3-H14 0.010739441 - 0.467944867 Hartree
387 BD*(1)C4-C5 0.015085377 - 0.398853907 Hartree
388 BD*(1)C4-H11 0.015426827 - 0.454043838 Hartree
389 BD*(1)C4-H12 0.010580071 - 0.469083134 Hartree
390 BD*(1)C5-C6 0.016314392 - 0.398800868 Hartree
391 BD*(1)C5-H9 0.015253532 - 0.456289339 Hartree
392 BD*(1)C5-H10 0.010444713 - 0.469290849 Hartree
393 BD*(1)C6-H7 0.011107060 - 0.477456600 Hartree
394 BD*(1)C6-H8 0.016647469 - 0.463020282 Hartree
395 BD*(1)P18-C19 0.030044736 - 0.228664892 Hartree
396 BD*(1)P18-C40 0.036954595 - 0.201326962 Hartree
397 BD*(1)C19-C20 0.030415200 - 0.562892021 Hartree
398 BD*(1)C19-C35 0.024274887 - 0.575710605 Hartree
399 BD*(2)C19-C35 0.358354744 β 0.035410072 Hartree
400 BD*(1)C20-C21 0.029921262 β 0.469823624 Hartree
401 BD*(1)C20-C32 0.024389300 β 0.577137273 Hartree
402 BD*(2)C20-C32 0.339257196 β 0.044975264 Hartree
403 BD*(1)C21-C22 0.023744566 β 0.580749167 Hartree
404 BD*(2)C21-C22 0.354453228 β 0.045697532 Hartree
405 BD*(1)C21-C26 0.024529026 β 0.581900400 Hartree
406 BD*(1)C22-C23 0.015104623 β 0.591491991 Hartree
407 BD*(1)C22-H31 0.012501735 β 0.478756262 Hartree
408 BD*(1)C23-C24 0.015707257 β 0.591164669 Hartree
409 BD*(2)C23-C24 0.332625764 β 0.044730860 Hartree
410 BD*(1)C23-H30 0.012134809 β 0.480516995 Hartree
411 BD*(1)C24-C25 0.015760383 β 0.589066624 Hartree
412 BD*(1)C24-H29 0.012248005 β 0.481866017 Hartree
413 BD*(1)C25-C26 0.014915393 β 0.596733883 Hartree
414 BD*(2)C25-C26 0.315878224 β 0.048911169 Hartree
415 BD*(1)C25-H28 0.012079151 β 0.482864845 Hartree
416 BD*(1)C26-H27 0.012239029 β 0.488831632 Hartree
417 BD*(1)C32-C33 0.015335165 β 0.594036782 Hartree
418 BD*(1)C32-H39 0.012294750 β 0.479082728 Hartree
419 BD*(1)C33-C34 0.015999259 β 0.590902264 Hartree
420 BD*(2)C33-C34 0.334024946 β 0.042763359 Hartree
421 BD*(1)C33-H38 0.012331718 β 0.478273827 Hartree
422 BD*(1)C34-C35 0.017857566 β 0.592023360 Hartree
423 BD*(1)C34-H37 0.012625491 β 0.477355860 Hartree
424 BD*(1)C35-H36 0.016045663 β 0.487649427 Hartree
425 BD*(1)C40-C41 0.019846183 β 0.377242093 Hartree
426 BD*(1)C40-C45 0.020202560 β 0.374595318 Hartree
427 BD*(1)C40-H56 0.023204094 β 0.465545964 Hartree
428 BD*(1)C41-C42 0.015976225 β 0.395964185 Hartree
429 BD*(1)C41-H54 0.013382217 β 0.479535995 Hartree
430 BD*(1)C41-H55 0.015680017 β 0.450864627 Hartree
431 BD*(1)C42-C43 0.014699507 β 0.400383306 Hartree
432 BD*(1)C42-H52 0.014928943 β 0.470194673 Hartree
433 BD*(1)C42-H53 0.010482764 β 0.468654057 Hartree
434 BD*(1)C43-C44 0.014872089 β 0.401185259 Hartree
435 BD*(1)C43-H50 0.015581118 β 0.454882588 Hartree
436 BD*(1)C43-H51 0.010595101 β 0.471317178 Hartree
437 BD*(1)C44-C45 0.015646691 β 0.396688546 Hartree
438 BD*(1)C44-H48 0.014969299 β 0.469847778 Hartree
439 BD*(1)C44-H49 0.010399849 β 0.469871827 Hartree
440 BD*(1)C45-H46 0.015606225 β 0.452317340 Hartree
441 BD*(1)C45-H47 0.012067308 β 0.477302101 Hartree

Quote

READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738)