WebMO Job Summary

609856: Ph-SPhos, 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 C26H23O2P
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1496.3911606 Hartree
Dipole Moment 1.1972 Debye
Server batch (622887)
CPU time 1642.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.2014030 0.00671808095
b 0.1445768 0.00482256295
c 0.1174636 0.00391816395

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -77.07215 Ha
2 - 2 - -19.17068 Ha
3 - 2 - -19.17008 Ha
4 - 2 - -10.24181 Ha
5 - 2 - -10.24179 Ha
6 - 2 - -10.23481 Ha
7 - 2 - -10.23352 Ha
8 - 2 - -10.19147 Ha
9 - 2 - -10.18762 Ha
10 - 2 - -10.18755 Ha
11 - 2 - -10.18719 Ha
12 - 2 - -10.18654 Ha
13 - 2 - -10.18589 Ha
14 - 2 - -10.18577 Ha
15 - 2 - -10.18568 Ha
16 - 2 - -10.18534 Ha
17 - 2 - -10.18499 Ha
18 - 2 - -10.18495 Ha
19 - 2 - -10.18448 Ha
20 - 2 - -10.18438 Ha
21 - 2 - -10.18378 Ha
22 - 2 - -10.18306 Ha
23 - 2 - -10.18119 Ha
24 - 2 - -10.18062 Ha
25 - 2 - -10.17965 Ha
26 - 2 - -10.17883 Ha
27 - 2 - -10.1777 Ha
28 - 2 - -10.17521 Ha
29 - 2 - -10.17505 Ha
30 - 2 - -6.53902 Ha
31 - 2 - -4.7017 Ha
32 - 2 - -4.70158 Ha
33 - 2 - -4.69658 Ha
34 - 2 - -1.05791 Ha
35 - 2 - -1.05587 Ha
36 - 2 - -0.85384 Ha
37 - 2 - -0.84677 Ha
38 - 2 - -0.84279 Ha
39 - 2 - -0.83361 Ha
40 - 2 - -0.77091 Ha
41 - 2 - -0.75858 Ha
42 - 2 - -0.74599 Ha
43 - 2 - -0.73809 Ha
44 - 2 - -0.73758 Ha
45 - 2 - -0.73292 Ha
46 - 2 - -0.72929 Ha
47 - 2 - -0.72309 Ha
48 - 2 - -0.69692 Ha
49 - 2 - -0.67885 Ha
50 - 2 - -0.63749 Ha
51 - 2 - -0.61387 Ha
52 - 2 - -0.59761 Ha
53 - 2 - -0.59699 Ha
54 - 2 - -0.59073 Ha
55 - 2 - -0.58616 Ha
56 - 2 - -0.57777 Ha
57 - 2 - -0.57203 Ha
58 - 2 - -0.54661 Ha
59 - 2 - -0.53169 Ha
60 - 2 - -0.50893 Ha
61 - 2 - -0.5039 Ha
62 - 2 - -0.49217 Ha
63 - 2 - -0.48806 Ha
64 - 2 - -0.47958 Ha
65 - 2 - -0.46591 Ha
66 - 2 - -0.46484 Ha
67 - 2 - -0.45925 Ha
68 - 2 - -0.44892 Ha
69 - 2 - -0.44378 Ha
70 - 2 - -0.44176 Ha
71 - 2 - -0.43864 Ha
72 - 2 - -0.4373 Ha
73 - 2 - -0.43712 Ha
74 - 2 - -0.42984 Ha
75 - 2 - -0.41381 Ha
76 - 2 - -0.41292 Ha
77 - 2 - -0.41008 Ha
78 - 2 - -0.40062 Ha
79 - 2 - -0.397 Ha
80 - 2 - -0.39677 Ha
81 - 2 - -0.38499 Ha
82 - 2 - -0.37383 Ha
83 - 2 - -0.37067 Ha
84 - 2 - -0.36238 Ha
85 - 2 - -0.35759 Ha
86 - 2 - -0.3539 Ha
87 - 2 - -0.34713 Ha
88 - 2 - -0.33932 Ha
89 - 2 - -0.33673 Ha
90 - 2 - -0.33638 Ha
91 - 2 - -0.33536 Ha
92 - 2 - -0.32786 Ha
93 - 2 - -0.31464 Ha
94 - 2 - -0.3116 Ha
95 - 2 - -0.30788 Ha
96 - 2 - -0.29518 Ha
97 - 2 - -0.25963 Ha
98 - 2 - -0.24817 Ha
99 - 2 - -0.24601 Ha
100 - 2 - -0.24485 Ha
101 - 2 - -0.2404 Ha
102 - 2 - -0.2353 Ha
103 - 2 - -0.21855 Ha
104 - 2 - -0.20898 Ha
105 - 2 - -0.19826 Ha
106 - 0 - -0.01262 Ha
107 - 0 - -0.01077 Ha
108 - 0 - -0.00269 Ha
109 - 0 - 0.00702 Ha
110 - 0 - 0.00911 Ha
111 - 0 - 0.00998 Ha
112 - 0 - 0.01401 Ha
113 - 0 - 0.03012 Ha
114 - 0 - 0.07465 Ha
115 - 0 - 0.08347 Ha
116 - 0 - 0.09592 Ha
117 - 0 - 0.09979 Ha
118 - 0 - 0.11049 Ha
119 - 0 - 0.11463 Ha
120 - 0 - 0.11592 Ha
121 - 0 - 0.12012 Ha
122 - 0 - 0.13487 Ha
123 - 0 - 0.14333 Ha
124 - 0 - 0.14614 Ha
125 - 0 - 0.14994 Ha
126 - 0 - 0.15549 Ha
127 - 0 - 0.15671 Ha
128 - 0 - 0.15914 Ha
129 - 0 - 0.16143 Ha
130 - 0 - 0.16344 Ha
131 - 0 - 0.16653 Ha
132 - 0 - 0.16781 Ha
133 - 0 - 0.1721 Ha
134 - 0 - 0.17324 Ha
135 - 0 - 0.17419 Ha
136 - 0 - 0.17784 Ha
137 - 0 - 0.18597 Ha
138 - 0 - 0.18946 Ha
139 - 0 - 0.193 Ha
140 - 0 - 0.19456 Ha
141 - 0 - 0.19518 Ha
142 - 0 - 0.20069 Ha
143 - 0 - 0.20677 Ha
144 - 0 - 0.20981 Ha
145 - 0 - 0.21129 Ha
146 - 0 - 0.24912 Ha
147 - 0 - 0.25813 Ha
148 - 0 - 0.26279 Ha
149 - 0 - 0.28981 Ha
150 - 0 - 0.29406 Ha
151 - 0 - 0.29778 Ha
152 - 0 - 0.30092 Ha
153 - 0 - 0.30477 Ha
154 - 0 - 0.30812 Ha
155 - 0 - 0.31014 Ha
156 - 0 - 0.3131 Ha
157 - 0 - 0.32389 Ha
158 - 0 - 0.33052 Ha
159 - 0 - 0.33627 Ha
160 - 0 - 0.3448 Ha
161 - 0 - 0.35992 Ha
162 - 0 - 0.3671 Ha
163 - 0 - 0.37622 Ha
164 - 0 - 0.38992 Ha
165 - 0 - 0.3941 Ha
166 - 0 - 0.40614 Ha
167 - 0 - 0.42057 Ha
168 - 0 - 0.43055 Ha
169 - 0 - 0.46267 Ha
170 - 0 - 0.47356 Ha
171 - 0 - 0.47854 Ha
172 - 0 - 0.49411 Ha
173 - 0 - 0.50074 Ha
174 - 0 - 0.50371 Ha
175 - 0 - 0.51644 Ha
176 - 0 - 0.53039 Ha
177 - 0 - 0.53108 Ha
178 - 0 - 0.53625 Ha
179 - 0 - 0.54261 Ha
180 - 0 - 0.54571 Ha
181 - 0 - 0.55126 Ha
182 - 0 - 0.55585 Ha
183 - 0 - 0.55697 Ha
184 - 0 - 0.5622 Ha
185 - 0 - 0.56338 Ha
186 - 0 - 0.5673 Ha
187 - 0 - 0.57173 Ha
188 - 0 - 0.57538 Ha
189 - 0 - 0.58004 Ha
190 - 0 - 0.58247 Ha
191 - 0 - 0.58299 Ha
192 - 0 - 0.58554 Ha
193 - 0 - 0.59116 Ha
194 - 0 - 0.59578 Ha
195 - 0 - 0.59938 Ha
196 - 0 - 0.60372 Ha
197 - 0 - 0.60627 Ha
198 - 0 - 0.6076 Ha
199 - 0 - 0.60892 Ha
200 - 0 - 0.6121 Ha
201 - 0 - 0.61375 Ha
202 - 0 - 0.61633 Ha
203 - 0 - 0.6176 Ha
204 - 0 - 0.61924 Ha
205 - 0 - 0.62152 Ha
206 - 0 - 0.62626 Ha
207 - 0 - 0.63103 Ha
208 - 0 - 0.63283 Ha
209 - 0 - 0.64182 Ha
210 - 0 - 0.65003 Ha
211 - 0 - 0.65177 Ha
212 - 0 - 0.65645 Ha
213 - 0 - 0.65736 Ha
214 - 0 - 0.66517 Ha
215 - 0 - 0.67151 Ha
216 - 0 - 0.69449 Ha
217 - 0 - 0.70052 Ha
218 - 0 - 0.71331 Ha
219 - 0 - 0.72215 Ha
220 - 0 - 0.73252 Ha
221 - 0 - 0.74023 Ha
222 - 0 - 0.7409 Ha
223 - 0 - 0.7523 Ha
224 - 0 - 0.75878 Ha
225 - 0 - 0.76794 Ha
226 - 0 - 0.78332 Ha
227 - 0 - 0.80501 Ha
228 - 0 - 0.80703 Ha
229 - 0 - 0.82704 Ha
230 - 0 - 0.83139 Ha
231 - 0 - 0.8371 Ha
232 - 0 - 0.8378 Ha
233 - 0 - 0.8408 Ha
234 - 0 - 0.84302 Ha
235 - 0 - 0.84579 Ha
236 - 0 - 0.8483 Ha
237 - 0 - 0.84984 Ha
238 - 0 - 0.85205 Ha
239 - 0 - 0.85256 Ha
240 - 0 - 0.85332 Ha
241 - 0 - 0.85605 Ha
242 - 0 - 0.86242 Ha
243 - 0 - 0.86388 Ha
244 - 0 - 0.87045 Ha
245 - 0 - 0.87357 Ha
246 - 0 - 0.87696 Ha
247 - 0 - 0.88293 Ha
248 - 0 - 0.89003 Ha
249 - 0 - 0.89935 Ha
250 - 0 - 0.90382 Ha
251 - 0 - 0.90488 Ha
252 - 0 - 0.91122 Ha
253 - 0 - 0.91286 Ha
254 - 0 - 0.92018 Ha
255 - 0 - 0.9363 Ha
256 - 0 - 0.93693 Ha
257 - 0 - 0.93909 Ha
258 - 0 - 0.94869 Ha
259 - 0 - 0.95202 Ha
260 - 0 - 0.95934 Ha
261 - 0 - 0.96367 Ha
262 - 0 - 0.9712 Ha
263 - 0 - 0.98392 Ha
264 - 0 - 0.99166 Ha
265 - 0 - 0.99578 Ha
266 - 0 - 1.00527 Ha
267 - 0 - 1.01079 Ha
268 - 0 - 1.02205 Ha
269 - 0 - 1.0293 Ha
270 - 0 - 1.0314 Ha
271 - 0 - 1.03966 Ha
272 - 0 - 1.0601 Ha
273 - 0 - 1.06974 Ha
274 - 0 - 1.07246 Ha
275 - 0 - 1.07812 Ha
276 - 0 - 1.09113 Ha
277 - 0 - 1.09777 Ha
278 - 0 - 1.10195 Ha
279 - 0 - 1.10996 Ha
280 - 0 - 1.12833 Ha
281 - 0 - 1.12997 Ha
282 - 0 - 1.14732 Ha
283 - 0 - 1.14876 Ha
284 - 0 - 1.15586 Ha
285 - 0 - 1.16384 Ha
286 - 0 - 1.16831 Ha
287 - 0 - 1.18462 Ha
288 - 0 - 1.18668 Ha
289 - 0 - 1.20318 Ha
290 - 0 - 1.20815 Ha
291 - 0 - 1.22172 Ha
292 - 0 - 1.24677 Ha
293 - 0 - 1.25385 Ha
294 - 0 - 1.26019 Ha
295 - 0 - 1.26427 Ha
296 - 0 - 1.28091 Ha
297 - 0 - 1.29548 Ha
298 - 0 - 1.29979 Ha
299 - 0 - 1.31265 Ha
300 - 0 - 1.31676 Ha
301 - 0 - 1.32759 Ha
302 - 0 - 1.33819 Ha
303 - 0 - 1.35112 Ha
304 - 0 - 1.3541 Ha
305 - 0 - 1.38753 Ha
306 - 0 - 1.39806 Ha
307 - 0 - 1.40393 Ha
308 - 0 - 1.41952 Ha
309 - 0 - 1.42239 Ha
310 - 0 - 1.43494 Ha
311 - 0 - 1.45048 Ha
312 - 0 - 1.45582 Ha
313 - 0 - 1.46374 Ha
314 - 0 - 1.4727 Ha
315 - 0 - 1.47519 Ha
316 - 0 - 1.47828 Ha
317 - 0 - 1.48525 Ha
318 - 0 - 1.49022 Ha
319 - 0 - 1.49135 Ha
320 - 0 - 1.49271 Ha
321 - 0 - 1.50166 Ha
322 - 0 - 1.50498 Ha
323 - 0 - 1.51389 Ha
324 - 0 - 1.51899 Ha
325 - 0 - 1.52048 Ha
326 - 0 - 1.52306 Ha
327 - 0 - 1.52932 Ha
328 - 0 - 1.54539 Ha
329 - 0 - 1.55208 Ha
330 - 0 - 1.56018 Ha
331 - 0 - 1.56737 Ha
332 - 0 - 1.58828 Ha
333 - 0 - 1.6106 Ha
334 - 0 - 1.62935 Ha
335 - 0 - 1.68967 Ha
336 - 0 - 1.71101 Ha
337 - 0 - 1.72594 Ha
338 - 0 - 1.75583 Ha
339 - 0 - 1.76903 Ha
340 - 0 - 1.78227 Ha
341 - 0 - 1.79577 Ha
342 - 0 - 1.80231 Ha
343 - 0 - 1.81698 Ha
344 - 0 - 1.82462 Ha
345 - 0 - 1.82814 Ha
346 - 0 - 1.83979 Ha
347 - 0 - 1.84411 Ha
348 - 0 - 1.85161 Ha
349 - 0 - 1.86726 Ha
350 - 0 - 1.88348 Ha
351 - 0 - 1.89178 Ha
352 - 0 - 1.91588 Ha
353 - 0 - 1.91935 Ha
354 - 0 - 1.93923 Ha
355 - 0 - 1.94492 Ha
356 - 0 - 1.95202 Ha
357 - 0 - 1.95274 Ha
358 - 0 - 1.9565 Ha
359 - 0 - 1.97273 Ha
360 - 0 - 1.98408 Ha
361 - 0 - 1.98625 Ha
362 - 0 - 1.99106 Ha
363 - 0 - 1.99699 Ha
364 - 0 - 2.00518 Ha
365 - 0 - 2.01078 Ha
366 - 0 - 2.02128 Ha
367 - 0 - 2.05271 Ha
368 - 0 - 2.07313 Ha
369 - 0 - 2.07845 Ha
370 - 0 - 2.08373 Ha
371 - 0 - 2.08962 Ha
372 - 0 - 2.09336 Ha
373 - 0 - 2.09465 Ha
374 - 0 - 2.11052 Ha
375 - 0 - 2.11901 Ha
376 - 0 - 2.13048 Ha
377 - 0 - 2.13576 Ha
378 - 0 - 2.13706 Ha
379 - 0 - 2.14937 Ha
380 - 0 - 2.15561 Ha
381 - 0 - 2.16011 Ha
382 - 0 - 2.16177 Ha
383 - 0 - 2.16882 Ha
384 - 0 - 2.17263 Ha
385 - 0 - 2.17665 Ha
386 - 0 - 2.1781 Ha
387 - 0 - 2.1837 Ha
388 - 0 - 2.18929 Ha
389 - 0 - 2.19362 Ha
390 - 0 - 2.21172 Ha
391 - 0 - 2.22362 Ha
392 - 0 - 2.23858 Ha
393 - 0 - 2.24715 Ha
394 - 0 - 2.26344 Ha
395 - 0 - 2.27391 Ha
396 - 0 - 2.2788 Ha
397 - 0 - 2.29777 Ha
398 - 0 - 2.3015 Ha
399 - 0 - 2.30283 Ha
400 - 0 - 2.31799 Ha
401 - 0 - 2.3188 Ha
402 - 0 - 2.32383 Ha
403 - 0 - 2.34162 Ha
404 - 0 - 2.34419 Ha
405 - 0 - 2.36455 Ha
406 - 0 - 2.37772 Ha
407 - 0 - 2.39445 Ha
408 - 0 - 2.40967 Ha
409 - 0 - 2.41621 Ha
410 - 0 - 2.42771 Ha
411 - 0 - 2.50761 Ha
412 - 0 - 2.5445 Ha
413 - 0 - 2.55779 Ha
414 - 0 - 2.56075 Ha
415 - 0 - 2.56742 Ha
416 - 0 - 2.58254 Ha
417 - 0 - 2.58409 Ha
418 - 0 - 2.59002 Ha
419 - 0 - 2.59871 Ha
420 - 0 - 2.64276 Ha
421 - 0 - 2.64769 Ha
422 - 0 - 2.65332 Ha
423 - 0 - 2.65386 Ha
424 - 0 - 2.65482 Ha
425 - 0 - 2.67284 Ha
426 - 0 - 2.68279 Ha
427 - 0 - 2.68669 Ha
428 - 0 - 2.69888 Ha
429 - 0 - 2.70094 Ha
430 - 0 - 2.70738 Ha
431 - 0 - 2.71201 Ha
432 - 0 - 2.73026 Ha
433 - 0 - 2.74074 Ha
434 - 0 - 2.75091 Ha
435 - 0 - 2.76126 Ha
436 - 0 - 2.76572 Ha
437 - 0 - 2.77461 Ha
438 - 0 - 2.78093 Ha
439 - 0 - 2.78704 Ha
440 - 0 - 2.80956 Ha
441 - 0 - 2.81438 Ha
442 - 0 - 2.82374 Ha
443 - 0 - 2.85128 Ha
444 - 0 - 2.85397 Ha
445 - 0 - 2.912 Ha
446 - 0 - 3.01537 Ha
447 - 0 - 3.0359 Ha
448 - 0 - 3.04642 Ha
449 - 0 - 3.06922 Ha
450 - 0 - 3.09384 Ha
451 - 0 - 3.09814 Ha
452 - 0 - 3.26543 Ha
453 - 0 - 3.35504 Ha
454 - 0 - 3.3921 Ha
455 - 0 - 3.39502 Ha
456 - 0 - 3.46482 Ha
457 - 0 - 3.63805 Ha
458 - 0 - 4.07107 Ha
459 - 0 - 4.09816 Ha
460 - 0 - 4.10095 Ha
461 - 0 - 4.10417 Ha
462 - 0 - 4.10982 Ha
463 - 0 - 4.12281 Ha
464 - 0 - 4.13097 Ha
465 - 0 - 4.13756 Ha
466 - 0 - 4.16519 Ha
467 - 0 - 4.20359 Ha
468 - 0 - 4.21429 Ha
469 - 0 - 4.22205 Ha
470 - 0 - 4.25812 Ha
471 - 0 - 4.28037 Ha
472 - 0 - 4.33338 Ha
473 - 0 - 4.3385 Ha
474 - 0 - 4.3541 Ha
475 - 0 - 4.37317 Ha
476 - 0 - 4.3886 Ha
477 - 0 - 4.39969 Ha
478 - 0 - 4.41698 Ha
479 - 0 - 4.45723 Ha
480 - 0 - 4.50306 Ha
481 - 0 - 4.62975 Ha
482 - 0 - 4.68006 Ha
483 - 0 - 4.69152 Ha
484 - 0 - 4.7662 Ha
485 - 0 - 4.90158 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31447  
2 O -0.51791  
3 C 0.35906  
4 C -0.14444  
5 C 0.35199  
6 C -0.33989  
7 C -0.19787  
8 C -0.34017  
9 H 0.23725  
10 H 0.23589  
11 H 0.23751  
12 O -0.51976  
13 C -0.31449  
14 H 0.22746  
15 H 0.19884  
16 H 0.20759  
17 C -0.02095  
18 C -0.33177  
19 C -0.22611  
20 C -0.23365  
21 C -0.22654  
22 C -0.20330  
23 H 0.23947  
24 H 0.23451  
25 H 0.23472  
26 H 0.24398  
27 P 0.90726  
28 C -0.35800  
29 C -0.21625  
30 C -0.23559  
31 C -0.23237  
32 C -0.23756  
33 C -0.22095  
34 H 0.24837  
35 H 0.23507  
36 H 0.23443  
37 H 0.23607  
38 H 0.24127  
39 C -0.36046  
40 C -0.21854  
41 C -0.23333  
42 C -0.23143  
43 C -0.23139  
44 C -0.22709  
45 H 0.24441  
46 H 0.23573  
47 H 0.23491  
48 H 0.23572  
49 H 0.23981  
50 H 0.20012  
51 H 0.22772  
52 H 0.20511  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999431654 - -10.125060227 Hartree
2 C1 Val(2S) 1.097887645 - -0.272499332 Hartree
3 C1 Ryd(3S) 0.001479309 - 1.156618408 Hartree
4 C1 Ryd(4S) 0.000024848 - 4.193301632 Hartree
5 C1 Val(2p) 1.229642515 - -0.096255686 Hartree
6 C1 Ryd(3p) 0.001560698 - 0.672380238 Hartree
7 C1 Val(2p) 0.994774062 - -0.081497833 Hartree
8 C1 Ryd(3p) 0.001892956 - 0.673847541 Hartree
9 C1 Val(2p) 0.978656148 - -0.074948570 Hartree
10 C1 Ryd(3p) 0.002488108 - 0.561965358 Hartree
11 C1 Ryd(3d) 0.001486352 - 2.121959050 Hartree
12 C1 Ryd(3d) 0.000729065 - 1.925942794 Hartree
13 C1 Ryd(3d) 0.001774438 - 2.170924211 Hartree
14 C1 Ryd(3d) 0.000881704 - 1.939642342 Hartree
15 C1 Ryd(3d) 0.001756957 - 2.132075480 Hartree
16 O2 Cor(1S) 1.999733937 - -18.960867658 Hartree
17 O2 Val(2S) 1.587159892 - -0.850460916 Hartree
18 O2 Ryd(3S) 0.000795010 - 2.311480109 Hartree
19 O2 Ryd(4S) 0.000079493 - 3.507594654 Hartree
20 O2 Val(2p) 1.758523595 - -0.302008992 Hartree
21 O2 Ryd(3p) 0.002273685 - 1.171843031 Hartree
22 O2 Val(2p) 1.470293747 - -0.289532116 Hartree
23 O2 Ryd(3p) 0.001169136 - 1.360938499 Hartree
24 O2 Val(2p) 1.690719178 - -0.301854354 Hartree
25 O2 Ryd(3p) 0.001759032 - 1.315887025 Hartree
26 O2 Ryd(3d) 0.000799084 - 2.475769917 Hartree
27 O2 Ryd(3d) 0.001223921 - 2.081795393 Hartree
28 O2 Ryd(3d) 0.001063642 - 2.381360783 Hartree
29 O2 Ryd(3d) 0.001000641 - 2.181224824 Hartree
30 O2 Ryd(3d) 0.001312737 - 2.181935172 Hartree
31 C3 Cor(1S) 1.998727447 - -10.102357830 Hartree
32 C3 Val(2S) 0.819906535 - -0.114967252 Hartree
33 C3 Ryd(3S) 0.001611087 - 1.237405990 Hartree
34 C3 Ryd(4S) 0.000126216 - 3.945889350 Hartree
35 C3 Val(2p) 0.925044074 - -0.053756550 Hartree
36 C3 Ryd(3p) 0.004450167 - 0.893536355 Hartree
37 C3 Val(2p) 0.830595255 - -0.026062772 Hartree
38 C3 Ryd(3p) 0.005008580 - 0.951558369 Hartree
39 C3 Val(2p) 1.045030992 - -0.051278575 Hartree
40 C3 Ryd(3p) 0.004048115 - 0.904770109 Hartree
41 C3 Ryd(3d) 0.001545599 - 2.284730927 Hartree
42 C3 Ryd(3d) 0.000750937 - 2.361508346 Hartree
43 C3 Ryd(3d) 0.001229671 - 2.377172950 Hartree
44 C3 Ryd(3d) 0.001779753 - 2.187948912 Hartree
45 C3 Ryd(3d) 0.001089883 - 2.138910131 Hartree
46 C4 Cor(1S) 1.998879623 - -10.027060947 Hartree
47 C4 Val(2S) 0.867479894 - -0.114774991 Hartree
48 C4 Ryd(3S) 0.001221243 - 1.231199806 Hartree
49 C4 Ryd(4S) 0.000060770 - 4.358279584 Hartree
50 C4 Val(2p) 1.088142271 - -0.061431456 Hartree
51 C4 Ryd(3p) 0.004809111 - 1.038115087 Hartree
52 C4 Val(2p) 1.089730521 - -0.054401871 Hartree
53 C4 Ryd(3p) 0.003984985 - 0.952524622 Hartree
54 C4 Val(2p) 1.082619817 - -0.050845123 Hartree
55 C4 Ryd(3p) 0.004672898 - 1.092571224 Hartree
56 C4 Ryd(3d) 0.000632723 - 2.340681709 Hartree
57 C4 Ryd(3d) 0.000471536 - 2.348189384 Hartree
58 C4 Ryd(3d) 0.000623174 - 2.390774987 Hartree
59 C4 Ryd(3d) 0.000494225 - 2.211121481 Hartree
60 C4 Ryd(3d) 0.000615090 - 2.240043908 Hartree
61 C5 Cor(1S) 1.998728574 - -10.102444312 Hartree
62 C5 Val(2S) 0.820814177 - -0.115920491 Hartree
63 C5 Ryd(3S) 0.001640782 - 1.222074610 Hartree
64 C5 Ryd(4S) 0.000124989 - 3.943848940 Hartree
65 C5 Val(2p) 1.018269470 - -0.062946733 Hartree
66 C5 Ryd(3p) 0.003361889 - 0.859665907 Hartree
67 C5 Val(2p) 0.917532412 - -0.036431253 Hartree
68 C5 Ryd(3p) 0.003919205 - 0.950712923 Hartree
69 C5 Val(2p) 0.870928585 - -0.033923680 Hartree
70 C5 Ryd(3p) 0.006295900 - 0.927865550 Hartree
71 C5 Ryd(3d) 0.001121865 - 2.330106639 Hartree
72 C5 Ryd(3d) 0.001066418 - 2.365181946 Hartree
73 C5 Ryd(3d) 0.001473509 - 2.310113837 Hartree
74 C5 Ryd(3d) 0.000995070 - 2.152336627 Hartree
75 C5 Ryd(3d) 0.001735220 - 2.186641878 Hartree
76 C6 Cor(1S) 1.999011754 - -10.027384921 Hartree
77 C6 Val(2S) 0.951876004 - -0.153164563 Hartree
78 C6 Ryd(3S) 0.000634037 - 1.234433003 Hartree
79 C6 Ryd(4S) 0.000050964 - 4.038342290 Hartree
80 C6 Val(2p) 1.122059212 - -0.068470928 Hartree
81 C6 Ryd(3p) 0.002521913 - 0.831941516 Hartree
82 C6 Val(2p) 1.174023631 - -0.057392242 Hartree
83 C6 Ryd(3p) 0.003129273 - 1.041527638 Hartree
84 C6 Val(2p) 1.080829356 - -0.052695014 Hartree
85 C6 Ryd(3p) 0.003134167 - 0.758596859 Hartree
86 C6 Ryd(3d) 0.000626261 - 2.192905916 Hartree
87 C6 Ryd(3d) 0.000492629 - 2.349893371 Hartree
88 C6 Ryd(3d) 0.000437877 - 2.305904496 Hartree
89 C6 Ryd(3d) 0.000498193 - 2.042474763 Hartree
90 C6 Ryd(3d) 0.000560516 - 2.145094655 Hartree
91 C7 Cor(1S) 1.999115569 - -10.038342645 Hartree
92 C7 Val(2S) 0.951529501 - -0.153310855 Hartree
93 C7 Ryd(3S) 0.000704682 - 1.338822385 Hartree
94 C7 Ryd(4S) 0.000037057 - 3.916345978 Hartree
95 C7 Val(2p) 1.081225265 - -0.066265894 Hartree
96 C7 Ryd(3p) 0.002990474 - 0.870047504 Hartree
97 C7 Val(2p) 1.045997933 - -0.036091952 Hartree
98 C7 Ryd(3p) 0.003909932 - 0.708977859 Hartree
99 C7 Val(2p) 1.105583478 - -0.054290454 Hartree
100 C7 Ryd(3p) 0.003838969 - 0.917299385 Hartree
101 C7 Ryd(3d) 0.000552310 - 2.252445694 Hartree
102 C7 Ryd(3d) 0.000775285 - 2.168786992 Hartree
103 C7 Ryd(3d) 0.000522847 - 2.295645536 Hartree
104 C7 Ryd(3d) 0.000582272 - 2.113617907 Hartree
105 C7 Ryd(3d) 0.000503157 - 2.048379949 Hartree
106 C8 Cor(1S) 1.999009642 - -10.027154324 Hartree
107 C8 Val(2S) 0.951581049 - -0.152839366 Hartree
108 C8 Ryd(3S) 0.000630809 - 1.241585212 Hartree
109 C8 Ryd(4S) 0.000050965 - 4.032087749 Hartree
110 C8 Val(2p) 1.088987761 - -0.064959366 Hartree
111 C8 Ryd(3p) 0.002593786 - 0.735662815 Hartree
112 C8 Val(2p) 1.141362620 - -0.054019879 Hartree
113 C8 Ryd(3p) 0.003147086 - 0.950277129 Hartree
114 C8 Val(2p) 1.147176600 - -0.059332871 Hartree
115 C8 Ryd(3p) 0.003014898 - 0.947157111 Hartree
116 C8 Ryd(3d) 0.000374793 - 2.289551739 Hartree
117 C8 Ryd(3d) 0.000499203 - 2.317215958 Hartree
118 C8 Ryd(3d) 0.000729437 - 2.222981676 Hartree
119 C8 Ryd(3d) 0.000559894 - 2.117371077 Hartree
120 C8 Ryd(3d) 0.000454882 - 2.091799951 Hartree
121 H9 Val(1S) 0.761869075 - 0.096650114 Hartree
122 H9 Ryd(2S) 0.000881437 - 0.638663434 Hartree
123 H10 Val(1S) 0.763280656 - 0.100295010 Hartree
124 H10 Ryd(2S) 0.000830145 - 0.574367601 Hartree
125 H11 Val(1S) 0.761615765 - 0.096930197 Hartree
126 H11 Ryd(2S) 0.000878930 - 0.638983893 Hartree
127 O12 Cor(1S) 1.999734961 - -18.960490225 Hartree
128 O12 Val(2S) 1.587640082 - -0.850283325 Hartree
129 O12 Ryd(3S) 0.000797121 - 2.316730040 Hartree
130 O12 Ryd(4S) 0.000077562 - 3.509958289 Hartree
131 O12 Val(2p) 1.780349898 - -0.300297118 Hartree
132 O12 Ryd(3p) 0.002198789 - 1.230634861 Hartree
133 O12 Val(2p) 1.454011750 - -0.287374887 Hartree
134 O12 Ryd(3p) 0.000901150 - 1.443469997 Hartree
135 O12 Val(2p) 1.686572435 - -0.304575919 Hartree
136 O12 Ryd(3p) 0.002100302 - 1.186219599 Hartree
137 O12 Ryd(3d) 0.000773903 - 2.291472973 Hartree
138 O12 Ryd(3d) 0.001254423 - 2.122580621 Hartree
139 O12 Ryd(3d) 0.001024812 - 2.497293678 Hartree
140 O12 Ryd(3d) 0.000852375 - 2.187518423 Hartree
141 O12 Ryd(3d) 0.001470955 - 2.200968718 Hartree
142 C13 Cor(1S) 1.999430081 - -10.123686729 Hartree
143 C13 Val(2S) 1.097977354 - -0.271264074 Hartree
144 C13 Ryd(3S) 0.001479333 - 1.159996604 Hartree
145 C13 Ryd(4S) 0.000025166 - 4.196841369 Hartree
146 C13 Val(2p) 1.122445255 - -0.084582874 Hartree
147 C13 Ryd(3p) 0.001662953 - 0.619695867 Hartree
148 C13 Val(2p) 0.841013968 - -0.067564953 Hartree
149 C13 Ryd(3p) 0.002236080 - 0.599464148 Hartree
150 C13 Val(2p) 1.239518065 - -0.097075355 Hartree
151 C13 Ryd(3p) 0.002090846 - 0.710335090 Hartree
152 C13 Ryd(3d) 0.001454838 - 2.037416887 Hartree
153 C13 Ryd(3d) 0.000465687 - 1.929395513 Hartree
154 C13 Ryd(3d) 0.001653417 - 2.142592602 Hartree
155 C13 Ryd(3d) 0.001930674 - 2.124949171 Hartree
156 C13 Ryd(3d) 0.001104397 - 2.068022821 Hartree
157 H14 Val(1S) 0.771924106 - 0.083293871 Hartree
158 H14 Ryd(2S) 0.000615568 - 0.611132017 Hartree
159 H15 Val(1S) 0.799299025 - 0.057949488 Hartree
160 H15 Ryd(2S) 0.001862940 - 0.660405900 Hartree
161 H16 Val(1S) 0.790498494 - 0.065734046 Hartree
162 H16 Ryd(2S) 0.001908888 - 0.669602998 Hartree
163 C17 Cor(1S) 1.998943813 - -10.034468611 Hartree
164 C17 Val(2S) 0.861987455 - -0.110302341 Hartree
165 C17 Ryd(3S) 0.001489676 - 1.132189348 Hartree
166 C17 Ryd(4S) 0.000066257 - 4.378119044 Hartree
167 C17 Val(2p) 1.080412359 - -0.034939364 Hartree
168 C17 Ryd(3p) 0.005064058 - 1.076159744 Hartree
169 C17 Val(2p) 0.994826967 - -0.074569026 Hartree
170 C17 Ryd(3p) 0.004508148 - 0.813495562 Hartree
171 C17 Val(2p) 1.064238094 - -0.035415301 Hartree
172 C17 Ryd(3p) 0.006443859 - 1.074040849 Hartree
173 C17 Ryd(3d) 0.000496825 - 2.113521587 Hartree
174 C17 Ryd(3d) 0.000746939 - 2.442921750 Hartree
175 C17 Ryd(3d) 0.000503098 - 2.224941951 Hartree
176 C17 Ryd(3d) 0.000531631 - 2.393459596 Hartree
177 C17 Ryd(3d) 0.000690669 - 2.369266294 Hartree
178 C18 Cor(1S) 1.998854720 - -10.039022472 Hartree
179 C18 Val(2S) 0.970817168 - -0.183190330 Hartree
180 C18 Ryd(3S) 0.002719978 - 1.192503597 Hartree
181 C18 Ryd(4S) 0.000047665 - 4.339695125 Hartree
182 C18 Val(2p) 1.095486264 - -0.053284147 Hartree
183 C18 Ryd(3p) 0.005400474 - 0.894082517 Hartree
184 C18 Val(2p) 1.069798101 - -0.103397345 Hartree
185 C18 Ryd(3p) 0.003676579 - 0.840529173 Hartree
186 C18 Val(2p) 1.173700037 - -0.114864536 Hartree
187 C18 Ryd(3p) 0.008179109 - 1.097271220 Hartree
188 C18 Ryd(3d) 0.000565943 - 2.039134343 Hartree
189 C18 Ryd(3d) 0.000699318 - 2.367706929 Hartree
190 C18 Ryd(3d) 0.000473235 - 2.038390743 Hartree
191 C18 Ryd(3d) 0.000459269 - 2.363768088 Hartree
192 C18 Ryd(3d) 0.000893240 - 2.200991472 Hartree
193 C19 Cor(1S) 1.999005370 - -10.026213486 Hartree
194 C19 Val(2S) 0.950591140 - -0.147605576 Hartree
195 C19 Ryd(3S) 0.001136415 - 1.124693768 Hartree
196 C19 Ryd(4S) 0.000055875 - 4.196908899 Hartree
197 C19 Val(2p) 1.202722120 - -0.042706754 Hartree
198 C19 Ryd(3p) 0.005890107 - 1.129656066 Hartree
199 C19 Val(2p) 1.001644480 - -0.081783790 Hartree
200 C19 Ryd(3p) 0.001404527 - 0.690052370 Hartree
201 C19 Val(2p) 1.056814513 - -0.032179667 Hartree
202 C19 Ryd(3p) 0.004065098 - 0.785254466 Hartree
203 C19 Ryd(3d) 0.000382811 - 1.913392061 Hartree
204 C19 Ryd(3d) 0.000587910 - 2.373213445 Hartree
205 C19 Ryd(3d) 0.000478193 - 2.163753277 Hartree
206 C19 Ryd(3d) 0.000696896 - 2.196412224 Hartree
207 C19 Ryd(3d) 0.000638748 - 2.328766362 Hartree
208 C20 Cor(1S) 1.999081367 - -10.031721991 Hartree
209 C20 Val(2S) 0.959347444 - -0.154425418 Hartree
210 C20 Ryd(3S) 0.000571451 - 1.298649400 Hartree
211 C20 Ryd(4S) 0.000031207 - 3.954481298 Hartree
212 C20 Val(2p) 1.117350051 - -0.031190394 Hartree
213 C20 Ryd(3p) 0.004676473 - 0.888019161 Hartree
214 C20 Val(2p) 1.014714891 - -0.081695918 Hartree
215 C20 Ryd(3p) 0.001203336 - 0.659944141 Hartree
216 C20 Val(2p) 1.129354408 - -0.039319361 Hartree
217 C20 Ryd(3p) 0.004544471 - 0.934557947 Hartree
218 C20 Ryd(3d) 0.000459105 - 1.984343722 Hartree
219 C20 Ryd(3d) 0.000859946 - 2.319255740 Hartree
220 C20 Ryd(3d) 0.000410040 - 2.063221057 Hartree
221 C20 Ryd(3d) 0.000485909 - 2.290464268 Hartree
222 C20 Ryd(3d) 0.000559708 - 2.221043101 Hartree
223 C21 Cor(1S) 1.999083870 - -10.032619594 Hartree
224 C21 Val(2S) 0.960290276 - -0.155658872 Hartree
225 C21 Ryd(3S) 0.000570860 - 1.266205507 Hartree
226 C21 Ryd(4S) 0.000039071 - 3.977770089 Hartree
227 C21 Val(2p) 1.079262040 - -0.025490319 Hartree
228 C21 Ryd(3p) 0.004597416 - 0.758586758 Hartree
229 C21 Val(2p) 1.019364552 - -0.083639472 Hartree
230 C21 Ryd(3p) 0.001253874 - 0.699781245 Hartree
231 C21 Val(2p) 1.154745344 - -0.043492099 Hartree
232 C21 Ryd(3p) 0.004541389 - 1.022699494 Hartree
233 C21 Ryd(3d) 0.000537042 - 2.011809961 Hartree
234 C21 Ryd(3d) 0.000697480 - 2.348442219 Hartree
235 C21 Ryd(3d) 0.000496404 - 2.005386489 Hartree
236 C21 Ryd(3d) 0.000405046 - 2.325904343 Hartree
237 C21 Ryd(3d) 0.000655686 - 2.179311436 Hartree
238 C22 Cor(1S) 1.998997957 - -10.026970272 Hartree
239 C22 Val(2S) 0.950913514 - -0.143145968 Hartree
240 C22 Ryd(3S) 0.000756772 - 1.164220585 Hartree
241 C22 Ryd(4S) 0.000050617 - 4.108656250 Hartree
242 C22 Val(2p) 1.192034233 - -0.042203324 Hartree
243 C22 Ryd(3p) 0.004997453 - 1.155998993 Hartree
244 C22 Val(2p) 0.999379026 - -0.078132123 Hartree
245 C22 Ryd(3p) 0.001100114 - 0.669077214 Hartree
246 C22 Val(2p) 1.048980848 - -0.024246739 Hartree
247 C22 Ryd(3p) 0.003280346 - 0.741759254 Hartree
248 C22 Ryd(3d) 0.000390787 - 1.938147230 Hartree
249 C22 Ryd(3d) 0.000620794 - 2.379298709 Hartree
250 C22 Ryd(3d) 0.000484464 - 2.164758857 Hartree
251 C22 Ryd(3d) 0.000678596 - 2.220937477 Hartree
252 C22 Ryd(3d) 0.000638490 - 2.330350886 Hartree
253 H23 Val(1S) 0.759561507 - 0.107974499 Hartree
254 H23 Ryd(2S) 0.000967561 - 0.581691068 Hartree
255 H24 Val(1S) 0.764593738 - 0.102304598 Hartree
256 H24 Ryd(2S) 0.000899056 - 0.573037324 Hartree
257 H25 Val(1S) 0.764379943 - 0.103180468 Hartree
258 H25 Ryd(2S) 0.000900750 - 0.573781446 Hartree
259 H26 Val(1S) 0.754483878 - 0.117286125 Hartree
260 H26 Ryd(2S) 0.001537872 - 0.694100402 Hartree
261 P27 Cor(1S) 1.999998982 - -76.043643092 Hartree
262 P27 Cor(2S) 1.998917998 - -7.366280256 Hartree
263 P27 Val(3S) 1.392499544 - -0.412488025 Hartree
264 P27 Ryd(4S) 0.002715844 - 0.994201644 Hartree
265 P27 Ryd(5S) 0.000015105 - 3.488862473 Hartree
266 P27 Cor(2p) 1.999829385 - -4.693200738 Hartree
267 P27 Val(3p) 0.785268137 - -0.035012648 Hartree
268 P27 Ryd(4p) 0.003384559 - 0.577658794 Hartree
269 P27 Cor(2p) 1.999825871 - -4.693245183 Hartree
270 P27 Val(3p) 0.755887175 - -0.034585825 Hartree
271 P27 Ryd(4p) 0.004658219 - 0.579522826 Hartree
272 P27 Cor(2p) 1.999861185 - -4.691691791 Hartree
273 P27 Val(3p) 1.118960720 - -0.070666118 Hartree
274 P27 Ryd(4p) 0.005171139 - 0.471412146 Hartree
275 P27 Ryd(3d) 0.003016357 - 1.063530930 Hartree
276 P27 Ryd(3d) 0.003446479 - 1.097592918 Hartree
277 P27 Ryd(3d) 0.003159467 - 1.137008583 Hartree
278 P27 Ryd(3d) 0.009173603 - 1.216483273 Hartree
279 P27 Ryd(3d) 0.006950166 - 1.139307508 Hartree
280 C28 Cor(1S) 1.998930858 - -10.044016953 Hartree
281 C28 Val(2S) 0.982063822 - -0.198402505 Hartree
282 C28 Ryd(3S) 0.002807506 - 1.164697669 Hartree
283 C28 Ryd(4S) 0.000048467 - 4.338497766 Hartree
284 C28 Val(2p) 1.042978986 - -0.104892514 Hartree
285 C28 Ryd(3p) 0.001735360 - 0.787551559 Hartree
286 C28 Val(2p) 1.216815140 - -0.130170190 Hartree
287 C28 Ryd(3p) 0.010047938 - 1.151350158 Hartree
288 C28 Val(2p) 1.093410377 - -0.053926793 Hartree
289 C28 Ryd(3p) 0.006012501 - 0.855395593 Hartree
290 C28 Ryd(3d) 0.000392554 - 1.870209857 Hartree
291 C28 Ryd(3d) 0.000533918 - 1.952466301 Hartree
292 C28 Ryd(3d) 0.000838088 - 2.466514760 Hartree
293 C28 Ryd(3d) 0.000714030 - 2.185851496 Hartree
294 C28 Ryd(3d) 0.000672462 - 2.385254096 Hartree
295 C29 Cor(1S) 1.999014952 - -10.034078742 Hartree
296 C29 Val(2S) 0.952987769 - -0.155943339 Hartree
297 C29 Ryd(3S) 0.000749808 - 1.178226595 Hartree
298 C29 Ryd(4S) 0.000041344 - 4.078978373 Hartree
299 C29 Val(2p) 0.979859470 - -0.093958631 Hartree
300 C29 Ryd(3p) 0.000777814 - 0.642156933 Hartree
301 C29 Val(2p) 1.094476961 - -0.033287089 Hartree
302 C29 Ryd(3p) 0.004866811 - 0.848484557 Hartree
303 C29 Val(2p) 1.174844008 - -0.047413104 Hartree
304 C29 Ryd(3p) 0.005855626 - 1.026638716 Hartree
305 C29 Ryd(3d) 0.000489538 - 1.934312902 Hartree
306 C29 Ryd(3d) 0.000340754 - 1.859002037 Hartree
307 C29 Ryd(3d) 0.000815504 - 2.387898341 Hartree
308 C29 Ryd(3d) 0.000425424 - 2.365893515 Hartree
309 C29 Ryd(3d) 0.000704420 - 2.350361362 Hartree
310 C30 Cor(1S) 1.999087484 - -10.038108452 Hartree
311 C30 Val(2S) 0.960911425 - -0.161804784 Hartree
312 C30 Ryd(3S) 0.000592001 - 1.243850743 Hartree
313 C30 Ryd(4S) 0.000032470 - 3.982715987 Hartree
314 C30 Val(2p) 1.002151795 - -0.095214418 Hartree
315 C30 Ryd(3p) 0.000623975 - 0.628959746 Hartree
316 C30 Val(2p) 1.099747981 - -0.032554750 Hartree
317 C30 Ryd(3p) 0.004762322 - 0.813229608 Hartree
318 C30 Val(2p) 1.159830219 - -0.042888804 Hartree
319 C30 Ryd(3p) 0.005068978 - 1.013001111 Hartree
320 C30 Ryd(3d) 0.000468097 - 1.924030357 Hartree
321 C30 Ryd(3d) 0.000371067 - 1.853956851 Hartree
322 C30 Ryd(3d) 0.000841232 - 2.376455111 Hartree
323 C30 Ryd(3d) 0.000419818 - 2.350221107 Hartree
324 C30 Ryd(3d) 0.000676225 - 2.322273147 Hartree
325 C31 Cor(1S) 1.999090883 - -10.040309267 Hartree
326 C31 Val(2S) 0.963378391 - -0.165164659 Hartree
327 C31 Ryd(3S) 0.000560720 - 1.215177361 Hartree
328 C31 Ryd(4S) 0.000038821 - 4.004147256 Hartree
329 C31 Val(2p) 0.996666808 - -0.096694707 Hartree
330 C31 Ryd(3p) 0.000760524 - 0.630405593 Hartree
331 C31 Val(2p) 1.194878967 - -0.048595436 Hartree
332 C31 Ryd(3p) 0.005103839 - 1.123171683 Hartree
333 C31 Val(2p) 1.064635137 - -0.029732918 Hartree
334 C31 Ryd(3p) 0.004470776 - 0.696363707 Hartree
335 C31 Ryd(3d) 0.000325120 - 1.814348967 Hartree
336 C31 Ryd(3d) 0.000527639 - 1.958166142 Hartree
337 C31 Ryd(3d) 0.000616143 - 2.395902499 Hartree
338 C31 Ryd(3d) 0.000689780 - 2.200917859 Hartree
339 C31 Ryd(3d) 0.000627148 - 2.438406478 Hartree
340 C32 Cor(1S) 1.999085792 - -10.038361274 Hartree
341 C32 Val(2S) 0.961125073 - -0.162141446 Hartree
342 C32 Ryd(3S) 0.000598786 - 1.253297577 Hartree
343 C32 Ryd(4S) 0.000034283 - 3.995377480 Hartree
344 C32 Val(2p) 1.004988802 - -0.095872745 Hartree
345 C32 Ryd(3p) 0.000726064 - 0.640904509 Hartree
346 C32 Val(2p) 1.091814385 - -0.031284107 Hartree
347 C32 Ryd(3p) 0.004736463 - 0.791548009 Hartree
348 C32 Val(2p) 1.166569773 - -0.044279816 Hartree
349 C32 Ryd(3p) 0.005096824 - 1.040386702 Hartree
350 C32 Ryd(3d) 0.000485233 - 1.937647374 Hartree
351 C32 Ryd(3d) 0.000365176 - 1.844235362 Hartree
352 C32 Ryd(3d) 0.000811646 - 2.381955846 Hartree
353 C32 Ryd(3d) 0.000406760 - 2.365322130 Hartree
354 C32 Ryd(3d) 0.000711113 - 2.308845211 Hartree
355 C33 Cor(1S) 1.999000778 - -10.031327964 Hartree
356 C33 Val(2S) 0.954462007 - -0.153260697 Hartree
357 C33 Ryd(3S) 0.001236370 - 1.106962445 Hartree
358 C33 Ryd(4S) 0.000056184 - 4.226106935 Hartree
359 C33 Val(2p) 0.975913980 - -0.091824455 Hartree
360 C33 Ryd(3p) 0.001187538 - 0.680957059 Hartree
361 C33 Val(2p) 1.102382873 - -0.032805943 Hartree
362 C33 Ryd(3p) 0.005069962 - 0.889618204 Hartree
363 C33 Val(2p) 1.173192627 - -0.043070095 Hartree
364 C33 Ryd(3p) 0.005653455 - 1.020273314 Hartree
365 C33 Ryd(3d) 0.000469484 - 1.930290116 Hartree
366 C33 Ryd(3d) 0.000358087 - 1.876380472 Hartree
367 C33 Ryd(3d) 0.000834490 - 2.384279719 Hartree
368 C33 Ryd(3d) 0.000432102 - 2.365717311 Hartree
369 C33 Ryd(3d) 0.000703385 - 2.384856331 Hartree
370 H34 Val(1S) 0.750064536 - 0.118625639 Hartree
371 H34 Ryd(2S) 0.001567497 - 0.685911946 Hartree
372 H35 Val(1S) 0.764004106 - 0.098123861 Hartree
373 H35 Ryd(2S) 0.000920936 - 0.571086118 Hartree
374 H36 Val(1S) 0.764707280 - 0.096779630 Hartree
375 H36 Ryd(2S) 0.000863238 - 0.567207374 Hartree
376 H37 Val(1S) 0.763036629 - 0.098949274 Hartree
377 H37 Ryd(2S) 0.000896867 - 0.570038294 Hartree
378 H38 Val(1S) 0.757676279 - 0.107438482 Hartree
379 H38 Ryd(2S) 0.001052257 - 0.612533493 Hartree
380 C39 Cor(1S) 1.998936258 - -10.043566567 Hartree
381 C39 Val(2S) 0.983016983 - -0.198083071 Hartree
382 C39 Ryd(3S) 0.002749163 - 1.175552002 Hartree
383 C39 Ryd(4S) 0.000047722 - 4.338381488 Hartree
384 C39 Val(2p) 1.220780648 - -0.129030323 Hartree
385 C39 Ryd(3p) 0.009976444 - 1.151515489 Hartree
386 C39 Val(2p) 1.089489425 - -0.060787765 Hartree
387 C39 Ryd(3p) 0.005489549 - 0.851240663 Hartree
388 C39 Val(2p) 1.044861085 - -0.099155459 Hartree
389 C39 Ryd(3p) 0.001956216 - 0.789103841 Hartree
390 C39 Ryd(3d) 0.000658239 - 2.369821225 Hartree
391 C39 Ryd(3d) 0.000540187 - 1.933267982 Hartree
392 C39 Ryd(3d) 0.000487502 - 2.111889097 Hartree
393 C39 Ryd(3d) 0.000960657 - 2.266536509 Hartree
394 C39 Ryd(3d) 0.000512982 - 2.172588104 Hartree
395 C40 Cor(1S) 1.999014637 - -10.033202885 Hartree
396 C40 Val(2S) 0.951994175 - -0.155015549 Hartree
397 C40 Ryd(3S) 0.000734531 - 1.180662299 Hartree
398 C40 Ryd(4S) 0.000041416 - 4.075683689 Hartree
399 C40 Val(2p) 1.122752192 - -0.036791879 Hartree
400 C40 Ryd(3p) 0.005456070 - 0.931140395 Hartree
401 C40 Val(2p) 1.124238509 - -0.048107415 Hartree
402 C40 Ryd(3p) 0.004662942 - 0.907284282 Hartree
403 C40 Val(2p) 1.005606276 - -0.088250654 Hartree
404 C40 Ryd(3p) 0.001259408 - 0.686619982 Hartree
405 C40 Ryd(3d) 0.000842785 - 2.337830527 Hartree
406 C40 Ryd(3d) 0.000524013 - 1.950870006 Hartree
407 C40 Ryd(3d) 0.000434434 - 2.060930813 Hartree
408 C40 Ryd(3d) 0.000589409 - 2.381927639 Hartree
409 C40 Ryd(3d) 0.000389891 - 2.165115617 Hartree
410 C41 Cor(1S) 1.999087704 - -10.037117365 Hartree
411 C41 Val(2S) 0.960792874 - -0.160528068 Hartree
412 C41 Ryd(3S) 0.000596826 - 1.246264587 Hartree
413 C41 Ryd(4S) 0.000032267 - 3.982824726 Hartree
414 C41 Val(2p) 1.076568399 - -0.028118947 Hartree
415 C41 Ryd(3p) 0.004559787 - 0.740769488 Hartree
416 C41 Val(2p) 1.165768688 - -0.050245286 Hartree
417 C41 Ryd(3p) 0.004767203 - 1.044380661 Hartree
418 C41 Val(2p) 1.017259674 - -0.088583039 Hartree
419 C41 Ryd(3p) 0.001116798 - 0.673224076 Hartree
420 C41 Ryd(3d) 0.000700354 - 2.342098013 Hartree
421 C41 Ryd(3d) 0.000526531 - 1.999209215 Hartree
422 C41 Ryd(3d) 0.000439281 - 1.976971089 Hartree
423 C41 Ryd(3d) 0.000722464 - 2.342500541 Hartree
424 C41 Ryd(3d) 0.000395093 - 2.171418524 Hartree
425 C42 Cor(1S) 1.999091655 - -10.038457741 Hartree
426 C42 Val(2S) 0.963328660 - -0.163197982 Hartree
427 C42 Ryd(3S) 0.000558242 - 1.220530546 Hartree
428 C42 Ryd(4S) 0.000038290 - 4.000193260 Hartree
429 C42 Val(2p) 1.190371619 - -0.045993863 Hartree
430 C42 Ryd(3p) 0.005101913 - 1.110549312 Hartree
431 C42 Val(2p) 1.062676828 - -0.035140025 Hartree
432 C42 Ryd(3p) 0.004113258 - 0.708469594 Hartree
433 C42 Val(2p) 1.002264344 - -0.087773048 Hartree
434 C42 Ryd(3p) 0.001101582 - 0.635998317 Hartree
435 C42 Ryd(3d) 0.000634004 - 2.334122083 Hartree
436 C42 Ryd(3d) 0.000353583 - 1.881016323 Hartree
437 C42 Ryd(3d) 0.000465563 - 2.110242972 Hartree
438 C42 Ryd(3d) 0.000840392 - 2.320406997 Hartree
439 C42 Ryd(3d) 0.000488426 - 2.170465243 Hartree
440 C43 Cor(1S) 1.999088896 - -10.037058437 Hartree
441 C43 Val(2S) 0.961062290 - -0.160334559 Hartree
442 C43 Ryd(3S) 0.000593505 - 1.258583555 Hartree
443 C43 Ryd(4S) 0.000033595 - 3.980240261 Hartree
444 C43 Val(2p) 1.118326770 - -0.033221331 Hartree
445 C43 Ryd(3p) 0.004906320 - 0.882135785 Hartree
446 C43 Val(2p) 1.122713675 - -0.043310454 Hartree
447 C43 Ryd(3p) 0.004499033 - 0.911193073 Hartree
448 C43 Val(2p) 1.016298841 - -0.088698083 Hartree
449 C43 Ryd(3p) 0.001083660 - 0.673994145 Hartree
450 C43 Ryd(3d) 0.000832303 - 2.336760182 Hartree
451 C43 Ryd(3d) 0.000494992 - 1.945673303 Hartree
452 C43 Ryd(3d) 0.000460090 - 2.026516933 Hartree
453 C43 Ryd(3d) 0.000597929 - 2.356542576 Hartree
454 C43 Ryd(3d) 0.000393237 - 2.174686954 Hartree
455 C44 Cor(1S) 1.999000175 - -10.030699618 Hartree
456 C44 Val(2S) 0.953167438 - -0.152712045 Hartree
457 C44 Ryd(3S) 0.001076542 - 1.115032383 Hartree
458 C44 Ryd(4S) 0.000052895 - 4.190150452 Hartree
459 C44 Val(2p) 1.079255998 - -0.029902134 Hartree
460 C44 Ryd(3p) 0.004642764 - 0.816420531 Hartree
461 C44 Val(2p) 1.178936295 - -0.050150445 Hartree
462 C44 Ryd(3p) 0.005408710 - 1.055593147 Hartree
463 C44 Val(2p) 1.001440579 - -0.087683388 Hartree
464 C44 Ryd(3p) 0.001318310 - 0.695238001 Hartree
465 C44 Ryd(3d) 0.000694875 - 2.358205033 Hartree
466 C44 Ryd(3d) 0.000505876 - 2.004277928 Hartree
467 C44 Ryd(3d) 0.000437998 - 1.994384165 Hartree
468 C44 Ryd(3d) 0.000756124 - 2.390902792 Hartree
469 C44 Ryd(3d) 0.000393586 - 2.180354162 Hartree
470 H45 Val(1S) 0.754146325 - 0.114726881 Hartree
471 H45 Ryd(2S) 0.001439952 - 0.685683157 Hartree
472 H46 Val(1S) 0.763357995 - 0.100445736 Hartree
473 H46 Ryd(2S) 0.000908477 - 0.571651943 Hartree
474 H47 Val(1S) 0.764231808 - 0.099126332 Hartree
475 H47 Ryd(2S) 0.000855614 - 0.569367435 Hartree
476 H48 Val(1S) 0.763378987 - 0.099659014 Hartree
477 H48 Ryd(2S) 0.000901875 - 0.571099592 Hartree
478 H49 Val(1S) 0.759077089 - 0.106837263 Hartree
479 H49 Ryd(2S) 0.001108148 - 0.618600146 Hartree
480 H50 Val(1S) 0.797990399 - 0.057817683 Hartree
481 H50 Ryd(2S) 0.001888596 - 0.658522071 Hartree
482 H51 Val(1S) 0.771730925 - 0.082334098 Hartree
483 H51 Ryd(2S) 0.000551634 - 0.603208931 Hartree
484 H52 Val(1S) 0.793041811 - 0.062282280 Hartree
485 H52 Ryd(2S) 0.001845288 - 0.658912665 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(O2) 1s(21.03%)p3.74(78.71%)d0.01(0.27%) 0.641227590 - -0.056235079 Hartree
2 BD(1)O2(C1) 2s(28.33%)p2.53(71.60%)d0.00(0.06%) 1.359421495 - -0.449693777 Hartree
3 BD(1)C1(H50) 1s(26.43%)p2.78(73.49%)d0.00(0.07%) 1.218141830 - -0.148281100 Hartree
4 BD(1)H50(C1) 50s(100.00%) 0.797972423 - 0.060518956 Hartree
5 BD(1)C1(H51) 1s(26.06%)p2.83(73.87%)d0.00(0.07%) 1.226981586 - -0.139666825 Hartree
6 BD(1)H51(C1) 51s(100.00%) 0.771730320 - 0.082844282 Hartree
7 BD(1)C1(H52) 1s(26.56%)p2.76(73.37%)d0.00(0.07%) 1.222493959 - -0.148334808 Hartree
8 BD(1)H52(C1) 52s(100.00%) 0.793024663 - 0.064935089 Hartree
9 BD(1)O2(C3) 2s(33.39%)p1.99(66.54%)d0.00(0.07%) 1.352208054 - -0.465685419 Hartree
10 BD(1)C3(O2) 3s(24.54%)p3.07(75.25%)d0.01(0.22%) 0.666676952 - -0.029407305 Hartree
11 BD(1)C3(C4) 3s(36.79%)p1.72(63.18%)d0.00(0.04%) 0.982607961 - -0.043298664 Hartree
12 BD(1)C4(C3) 4s(34.00%)p1.94(65.97%)d0.00(0.04%) 1.011432756 - -0.057801637 Hartree
13 BD(1)C3(C8) 3s(38.53%)p1.59(61.44%)d0.00(0.04%) 1.010148946 - -0.061970452 Hartree
14 BD(1)C8(C3) 8s(33.87%)p1.95(66.09%)d0.00(0.05%) 0.995764266 - -0.050050222 Hartree
15 BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.965319583 - -0.097787629 Hartree
16 BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.106175221 - -0.097744309 Hartree
17 BD(1)C4(C5) 4s(34.00%)p1.94(65.96%)d0.00(0.04%) 1.011162421 - -0.057347038 Hartree
18 BD(1)C5(C4) 5s(36.85%)p1.71(63.11%)d0.00(0.04%) 0.983087758 - -0.043402485 Hartree
19 BD(2)C4(C5) 4s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.103028655 - -0.090203684 Hartree
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.970887557 - -0.098987076 Hartree
21 BD(1)C4(C17) 4s(31.97%)p2.13(67.99%)d0.00(0.03%) 1.004640419 - -0.067935071 Hartree
22 BD(1)C17(C4) 17s(30.94%)p2.23(69.02%)d0.00(0.04%) 0.991535142 - -0.069244188 Hartree
23 BD(1)C5(C6) 5s(38.47%)p1.60(61.49%)d0.00(0.04%) 1.010483754 - -0.062779375 Hartree
24 BD(1)C6(C5) 6s(33.81%)p1.96(66.15%)d0.00(0.05%) 0.995532646 - -0.050481959 Hartree
25 BD(1)C5(O12) 5s(24.53%)p3.07(75.26%)d0.01(0.22%) 0.667308726 - -0.030427083 Hartree
26 BD(1)O12(C5) 12s(33.28%)p2.00(66.65%)d0.00(0.07%) 1.351383740 - -0.464659776 Hartree
27 BD(1)C6(C7) 6s(35.90%)p1.78(64.06%)d0.00(0.04%) 1.002046491 - -0.038138846 Hartree
28 BD(1)C7(C6) 7s(35.42%)p1.82(64.54%)d0.00(0.04%) 0.988498080 - -0.036760956 Hartree
29 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.105805834 - -0.097808462 Hartree
30 BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.981473017 - -0.091454104 Hartree
31 BD(1)C6(H11) 6s(30.24%)p2.31(69.71%)d0.00(0.05%) 1.229313683 - -0.128012174 Hartree
32 BD(1)H11(C6) 11s(100.00%) 0.761614701 - 0.097575829 Hartree
33 BD(1)C7(C8) 7s(35.39%)p1.82(64.57%)d0.00(0.04%) 0.988453290 - -0.036930792 Hartree
34 BD(1)C8(C7) 8s(35.87%)p1.79(64.09%)d0.00(0.04%) 1.002073367 - -0.038321601 Hartree
35 BD(1)C7(H10) 7s(29.15%)p2.43(70.79%)d0.00(0.05%) 1.230330081 - -0.126431740 Hartree
36 BD(1)H10(C7) 10s(100.00%) 0.763279467 - 0.100967898 Hartree
37 BD(1)C8(H9) 8s(30.22%)p2.31(69.74%)d0.00(0.05%) 1.229013475 - -0.127925999 Hartree
38 BD(1)H9(C8) 9s(100.00%) 0.761868028 - 0.097290243 Hartree
39 BD(1)O12(C13) 12s(28.38%)p2.52(71.55%)d0.00(0.06%) 1.360163393 - -0.449320616 Hartree
40 BD(1)C13(O12) 13s(20.97%)p3.76(78.76%)d0.01(0.27%) 0.640490675 - -0.055256789 Hartree
41 BD(1)C13(H14) 13s(26.05%)p2.84(73.88%)d0.00(0.07%) 1.226778677 - -0.138329049 Hartree
42 BD(1)H14(C13) 14s(100.00%) 0.771923393 - 0.083849026 Hartree
43 BD(1)C13(H15) 13s(26.42%)p2.78(73.50%)d0.00(0.07%) 1.216715837 - -0.147023849 Hartree
44 BD(1)H15(C13) 15s(100.00%) 0.799281739 - 0.060594583 Hartree
45 BD(1)C13(H16) 13s(26.62%)p2.75(73.30%)d0.00(0.07%) 1.224832871 - -0.147222009 Hartree
46 BD(1)H16(C13) 16s(100.00%) 0.790480948 - 0.068427512 Hartree
47 BD(1)C17(C18) 17s(34.69%)p1.88(65.28%)d0.00(0.03%) 1.008040406 - -0.050111186 Hartree
48 BD(1)C18(C17) 18s(35.34%)p1.83(64.62%)d0.00(0.04%) 0.993542618 - -0.041745099 Hartree
49 BD(1)C17(C22) 17s(34.35%)p1.91(65.62%)d0.00(0.04%) 1.020904386 - -0.050787396 Hartree
50 BD(1)C22(C17) 22s(35.21%)p1.84(64.75%)d0.00(0.04%) 0.974506988 - -0.024381485 Hartree
51 BD(2)C17(C22) 17s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.983192924 - -0.079745746 Hartree
52 BD(2)C22(C17) 22s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.987335079 - -0.086015840 Hartree
53 BD(1)C18(C19) 18s(36.03%)p1.77(63.93%)d0.00(0.04%) 1.015309718 - -0.055553854 Hartree
54 BD(1)C19(C18) 19s(34.96%)p1.86(65.00%)d0.00(0.04%) 0.984789954 - -0.035389814 Hartree
55 BD(2)C18(C19) 18s(0.02%)p99.99(99.96%)d1.58(0.03%) 1.041334396 - -0.098261736 Hartree
56 BD(2)C19(C18) 19s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.986459170 - -0.089141991 Hartree
57 BD(1)C18(P27) 18s(28.53%)p2.50(71.43%)d0.00(0.04%) 1.268324971 - -0.243193218 Hartree
58 BD(1)P27(C18) 27s(16.94%)p4.85(82.18%)d0.05(0.88%) 0.727825339 - -0.041648723 Hartree
59 BD(1)C19(C20) 19s(35.38%)p1.83(64.58%)d0.00(0.04%) 1.002214248 - -0.039851024 Hartree
60 BD(1)C20(C19) 20s(35.25%)p1.84(64.71%)d0.00(0.04%) 0.993008716 - -0.033683480 Hartree
61 BD(1)C19(H26) 19s(29.63%)p2.37(70.32%)d0.00(0.05%) 1.242413665 - -0.121331054 Hartree
62 BD(1)H26(C19) 26s(100.00%) 0.754478850 - 0.118714712 Hartree
63 BD(1)C20(C21) 20s(35.15%)p1.84(64.81%)d0.00(0.04%) 0.998022320 - -0.039085472 Hartree
64 BD(1)C21(C20) 21s(35.20%)p1.84(64.76%)d0.00(0.04%) 0.998816918 - -0.039027620 Hartree
65 BD(2)C20(C21) 20s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.003344940 - -0.090568370 Hartree
66 BD(2)C21(C20) 21s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.993738316 - -0.090393008 Hartree
67 BD(1)C20(H25) 20s(29.56%)p2.38(70.39%)d0.00(0.05%) 1.230960029 - -0.125166781 Hartree
68 BD(1)H25(C20) 25s(100.00%) 0.764378254 - 0.103976039 Hartree
69 BD(1)C21(C22) 21s(35.21%)p1.84(64.74%)d0.00(0.04%) 0.995214139 - -0.035105406 Hartree
70 BD(1)C22(C21) 22s(35.38%)p1.83(64.58%)d0.00(0.04%) 0.999241851 - -0.038050641 Hartree
71 BD(1)C21(H24) 21s(29.55%)p2.38(70.40%)d0.00(0.05%) 1.230487969 - -0.125715475 Hartree
72 BD(1)H24(C21) 24s(100.00%) 0.764592120 - 0.103083504 Hartree
73 BD(1)C22(H23) 22s(29.37%)p2.40(70.58%)d0.00(0.05%) 1.233933239 - -0.122233678 Hartree
74 BD(1)H23(C22) 23s(100.00%) 0.759559697 - 0.108789923 Hartree
75 BD(1)P27(C28) 27s(16.77%)p4.91(82.32%)d0.05(0.91%) 0.717700770 - -0.037092278 Hartree
76 BD(1)C28(P27) 28s(29.09%)p2.44(70.86%)d0.00(0.05%) 1.277048478 - -0.248518493 Hartree
77 BD(1)P27(C39) 27s(16.46%)p5.02(82.63%)d0.06(0.91%) 0.716746403 - -0.034070869 Hartree
78 BD(1)C39(P27) 39s(29.16%)p2.43(70.79%)d0.00(0.04%) 1.279026682 - -0.248010606 Hartree
79 BD(1)C28(C29) 28s(34.91%)p1.86(65.05%)d0.00(0.04%) 1.011463133 - -0.058953021 Hartree
80 BD(1)C29(C28) 29s(35.17%)p1.84(64.79%)d0.00(0.04%) 0.987487378 - -0.044069023 Hartree
81 BD(1)C28(C33) 28s(35.93%)p1.78(64.03%)d0.00(0.04%) 1.015730665 - -0.060518182 Hartree
82 BD(1)C33(C28) 33s(34.88%)p1.87(65.08%)d0.00(0.04%) 0.988373320 - -0.040039633 Hartree
83 BD(2)C28(C33) 28s(0.01%)p1.00(99.97%)d0.00(0.03%) 1.040188027 - -0.103377099 Hartree
84 BD(2)C33(C28) 33s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.974531565 - -0.091995026 Hartree
85 BD(1)C29(C30) 29s(35.42%)p1.82(64.54%)d0.00(0.04%) 1.001273096 - -0.045834082 Hartree
86 BD(1)C30(C29) 30s(35.29%)p1.83(64.67%)d0.00(0.04%) 0.995006698 - -0.041122862 Hartree
87 BD(2)C29(C30) 29s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.979093194 - -0.094224521 Hartree
88 BD(2)C30(C29) 30s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.002106666 - -0.096371475 Hartree
89 BD(1)C29(H38) 29s(29.38%)p2.40(70.56%)d0.00(0.05%) 1.238346563 - -0.128606151 Hartree
90 BD(1)H38(C29) 38s(100.00%) 0.757672072 - 0.108714231 Hartree
91 BD(1)C30(C31) 30s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.998058876 - -0.046288158 Hartree
92 BD(1)C31(C30) 31s(35.18%)p1.84(64.78%)d0.00(0.04%) 0.998746086 - -0.046307798 Hartree
93 BD(1)C30(H37) 30s(29.55%)p2.38(70.40%)d0.00(0.05%) 1.232065150 - -0.130606078 Hartree
94 BD(1)H37(C30) 37s(100.00%) 0.763035050 - 0.099721001 Hartree
95 BD(1)C31(C32) 31s(35.21%)p1.84(64.75%)d0.00(0.04%) 0.998891897 - -0.046161610 Hartree
96 BD(1)C32(C31) 32s(35.16%)p1.84(64.80%)d0.00(0.04%) 0.998173380 - -0.046647921 Hartree
97 BD(2)C31(C32) 31s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995694781 - -0.097846765 Hartree
98 BD(2)C32(C31) 32s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.004147113 - -0.097044363 Hartree
99 BD(1)C31(H36) 31s(29.57%)p2.38(70.38%)d0.00(0.05%) 1.230876024 - -0.131893074 Hartree
100 BD(1)H36(C31) 36s(100.00%) 0.764705755 - 0.097537175 Hartree
101 BD(1)C32(C33) 32s(35.35%)p1.83(64.61%)d0.00(0.04%) 0.995426569 - -0.041446123 Hartree
102 BD(1)C33(C32) 33s(35.23%)p1.84(64.73%)d0.00(0.04%) 1.000078650 - -0.044181388 Hartree
103 BD(1)C32(H35) 32s(29.45%)p2.39(70.49%)d0.00(0.05%) 1.231343902 - -0.130432329 Hartree
104 BD(1)H35(C32) 35s(100.00%) 0.764002321 - 0.098943793 Hartree
105 BD(1)C33(H34) 33s(29.87%)p2.35(70.08%)d0.00(0.05%) 1.247192053 - -0.125922407 Hartree
106 BD(1)H34(C33) 34s(100.00%) 0.750059007 - 0.120132956 Hartree
107 BD(1)C39(C40) 39s(34.79%)p1.87(65.17%)d0.00(0.04%) 1.011813830 - -0.059085813 Hartree
108 BD(1)C40(C39) 40s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.986678244 - -0.043787257 Hartree
109 BD(1)C39(C44) 39s(35.97%)p1.78(63.99%)d0.00(0.04%) 1.016109443 - -0.060365630 Hartree
110 BD(1)C44(C39) 44s(34.94%)p1.86(65.03%)d0.00(0.04%) 0.987560032 - -0.039786105 Hartree
111 BD(2)C39(C44) 39s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.040306596 - -0.103566471 Hartree
112 BD(2)C44(C39) 44s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.984598676 - -0.092830455 Hartree
113 BD(1)C40(C41) 40s(35.50%)p1.82(64.46%)d0.00(0.04%) 1.001721164 - -0.044748448 Hartree
114 BD(1)C41(C40) 41s(35.32%)p1.83(64.64%)d0.00(0.04%) 0.994510348 - -0.039516956 Hartree
115 BD(2)C40(C41) 40s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.983323937 - -0.093992798 Hartree
116 BD(2)C41(C40) 41s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.999949784 - -0.095012125 Hartree
117 BD(1)C40(H49) 40s(29.33%)p2.41(70.61%)d0.00(0.05%) 1.236866934 - -0.127807446 Hartree
118 BD(1)H49(C40) 49s(100.00%) 0.759072801 - 0.108126327 Hartree
119 BD(1)C41(C42) 41s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.998781635 - -0.045384732 Hartree
120 BD(1)C42(C41) 42s(35.13%)p1.85(64.83%)d0.00(0.04%) 0.997999002 - -0.044468295 Hartree
121 BD(1)C41(H48) 41s(29.52%)p2.39(70.43%)d0.00(0.05%) 1.231720427 - -0.129470699 Hartree
122 BD(1)H48(C41) 48s(100.00%) 0.763377415 - 0.100428766 Hartree
123 BD(1)C42(C43) 42s(35.22%)p1.84(64.74%)d0.00(0.04%) 0.998711095 - -0.043977314 Hartree
124 BD(1)C43(C42) 43s(35.20%)p1.84(64.76%)d0.00(0.04%) 0.998256473 - -0.044580034 Hartree
125 BD(2)C42(C43) 42s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995317761 - -0.095651955 Hartree
126 BD(2)C43(C42) 43s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998679607 - -0.094738753 Hartree
127 BD(1)C42(H47) 42s(29.62%)p2.37(70.33%)d0.00(0.05%) 1.231253690 - -0.130004040 Hartree
128 BD(1)H47(C42) 47s(100.00%) 0.764230308 - 0.099878116 Hartree
129 BD(1)C43(C44) 43s(35.30%)p1.83(64.66%)d0.00(0.04%) 0.994187911 - -0.039557790 Hartree
130 BD(1)C44(C43) 44s(35.28%)p1.83(64.68%)d0.00(0.04%) 1.001294719 - -0.043830292 Hartree
131 BD(1)C43(H46) 43s(29.47%)p2.39(70.48%)d0.00(0.05%) 1.231818637 - -0.128670313 Hartree
132 BD(1)H46(C43) 46s(100.00%) 0.763356286 - 0.101247877 Hartree
133 BD(1)C44(H45) 44s(29.75%)p2.36(70.19%)d0.00(0.05%) 1.243489436 - -0.125390264 Hartree
134 BD(1)H45(C44) 45s(100.00%) 0.754141307 - 0.116155532 Hartree
135 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999427850 - -10.124934479 Hartree
136 CR(1)O2 s(100.00%) 1.999733874 - -18.961444606 Hartree
137 CR(1)C3 s(100.00%) 1.998730879 - -10.102707727 Hartree
138 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998878457 - -10.027352968 Hartree
139 CR(1)C5 s(100.00%) 1.998731963 - -10.102800751 Hartree
140 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999013440 - -10.027925730 Hartree
141 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999120156 - -10.038544658 Hartree
142 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999011360 - -10.027696688 Hartree
143 CR(1)O12 s(100.00%) 1.999734899 - -18.961064668 Hartree
144 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999426258 - -10.123559910 Hartree
145 CR(1)C17 s(100.00%)p0.00(0.00%) 1.998941956 - -10.034818887 Hartree
146 CR(1)C18 s(100.00%)p0.00(0.00%) 1.998853327 - -10.039184163 Hartree
147 CR(1)C19 s(100.00%)p0.00(0.00%) 1.999008563 - -10.026708776 Hartree
148 CR(1)C20 s(100.00%)p0.00(0.00%) 1.999084974 - -10.032082134 Hartree
149 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999087273 - -10.032980018 Hartree
150 CR(1)C22 s(100.00%)p0.00(0.00%) 1.999002400 - -10.027292451 Hartree
151 CR(1)P27 s(100.00%) 1.999998982 - -76.043652726 Hartree
152 CR(2)P27 s(100.00%)p0.00(0.00%) 1.998917067 - -7.365791918 Hartree
153 CR(3)P27 s(0.00%)p1.00(100.00%) 1.999829449 - -4.693156147 Hartree
154 CR(4)P27 s(0.00%)p1.00(100.00%) 1.999825775 - -4.693201849 Hartree
155 CR(5)P27 s(0.00%)p1.00(100.00%) 1.999862200 - -4.691638145 Hartree
156 CR(1)C28 s(100.00%)p0.00(0.00%) 1.998927927 - -10.044138156 Hartree
157 CR(1)C29 s(100.00%)p0.00(0.00%) 1.999018935 - -10.034557235 Hartree
158 CR(1)C30 s(100.00%)p0.00(0.00%) 1.999090812 - -10.038480546 Hartree
159 CR(1)C31 s(100.00%)p0.00(0.00%) 1.999093942 - -10.040694820 Hartree
160 CR(1)C32 s(100.00%)p0.00(0.00%) 1.999089233 - -10.038726771 Hartree
161 CR(1)C33 s(100.00%)p0.00(0.00%) 1.999003836 - -10.031848558 Hartree
162 CR(1)C39 s(100.00%)p0.00(0.00%) 1.998933237 - -10.043684722 Hartree
163 CR(1)C40 s(100.00%)p0.00(0.00%) 1.999018639 - -10.033677131 Hartree
164 CR(1)C41 s(100.00%)p0.00(0.00%) 1.999091041 - -10.037487864 Hartree
165 CR(1)C42 s(100.00%)p0.00(0.00%) 1.999094719 - -10.038841579 Hartree
166 CR(1)C43 s(100.00%)p0.00(0.00%) 1.999092323 - -10.037420253 Hartree
167 CR(1)C44 s(100.00%)p0.00(0.00%) 1.999003269 - -10.031216081 Hartree
168 LP(1)O2 s(38.24%)p1.61(61.70%)d0.00(0.06%) 1.961879255 - -0.529833654 Hartree
169 LP(2)O2 s(0.01%)p1.00(99.90%)d0.00(0.09%) 1.838564188 - -0.295538740 Hartree
170 LP(1)O12 s(38.28%)p1.61(61.66%)d0.00(0.06%) 1.962108380 - -0.529879641 Hartree
171 LP(2)O12 s(0.03%)p99.99(99.88%)d2.86(0.09%) 1.840269352 - -0.295471966 Hartree
172 LP(1)P27 s(49.92%)p1.00(50.08%)d0.00(0.01%) 1.913139811 - -0.360307389 Hartree
173 RY*(1)C1 s(20.47%)p2.45(50.11%)d1.44(29.42%) 0.002344751 - 1.163835028 Hartree
174 RY*(2)C1 s(0.68%)p99.99(89.95%)d13.84(9.38%) 0.001643191 - 0.836572049 Hartree
175 RY*(3)C1 s(0.09%)p58.49(5.32%)d99.99(94.59%) 0.001506860 - 1.932332551 Hartree
176 RY*(4)C1 s(9.37%)p2.62(24.58%)d7.05(66.05%) 0.000386689 - 1.672644025 Hartree
177 RY*(5)C1 s(0.07%)p99.99(94.54%)d77.15(5.39%) 0.000265868 - 0.637307295 Hartree
178 RY*(6)C1 s(14.76%)p0.30(4.50%)d5.47(80.74%) 0.000032934 - 1.971714135 Hartree
179 RY*(7)C1 s(57.37%)p0.45(25.82%)d0.29(16.80%) 0.000004265 - 1.155924382 Hartree
180 RY*(8)C1 s(19.55%)p0.04(0.82%)d4.07(79.63%) 0.000005752 - 2.516662160 Hartree
181 RY*(9)C1 s(0.27%)p13.55(3.61%)d99.99(96.12%) 0.000002790 - 1.968229981 Hartree
182 RY*(10)C1 s(77.30%)p0.02(1.31%)d0.28(21.39%) 0.000000545 - 3.660626093 Hartree
183 RY*(1)O2 s(20.81%)p3.33(69.23%)d0.48(9.96%) 0.002568313 - 1.222049770 Hartree
184 RY*(2)O2 s(0.21%)p99.99(96.93%)d13.90(2.86%) 0.002325297 - 1.106911710 Hartree
185 RY*(3)O2 s(8.85%)p8.53(75.49%)d1.77(15.65%) 0.000559026 - 1.817600536 Hartree
186 RY*(4)O2 s(4.03%)p0.32(1.29%)d23.47(94.68%) 0.000255020 - 2.022127903 Hartree
187 RY*(5)O2 s(66.08%)p0.29(19.21%)d0.22(14.71%) 0.000185008 - 2.212613638 Hartree
188 RY*(6)O2 s(46.58%)p0.34(15.79%)d0.81(37.63%) 0.000089907 - 3.035988152 Hartree
189 RY*(7)O2 s(41.13%)p0.25(10.41%)d1.18(48.46%) 0.000052196 - 2.900891268 Hartree
190 RY*(8)O2 s(0.68%)p8.17(5.53%)d99.99(93.79%) 0.000016583 - 2.086241739 Hartree
191 RY*(9)O2 s(5.38%)p1.01(5.42%)d16.58(89.20%) 0.000026569 - 2.384638177 Hartree
192 RY*(10)O2 s(6.28%)p0.15(0.95%)d14.77(92.77%) 0.000021946 - 2.178238672 Hartree
193 RY*(1)C3 s(2.06%)p46.29(95.55%)d1.16(2.39%) 0.007175858 - 1.045093767 Hartree
194 RY*(2)C3 s(0.15%)p99.99(87.07%)d82.69(12.78%) 0.004389902 - 1.241383049 Hartree
195 RY*(3)C3 s(0.01%)p10.75(0.12%)d99.99(99.87%) 0.002227393 - 1.981563453 Hartree
196 RY*(4)C3 s(60.09%)p0.03(1.82%)d0.63(38.09%) 0.001639357 - 1.791603686 Hartree
197 RY*(5)C3 s(0.00%)p1.00(0.14%)d99.99(99.86%) 0.000912227 - 1.947837710 Hartree
198 RY*(6)C3 s(0.19%)p99.99(98.57%)d6.42(1.24%) 0.000480273 - 0.720602294 Hartree
199 RY*(7)C3 s(33.63%)p0.18(6.12%)d1.79(60.25%) 0.000300683 - 1.937310869 Hartree
200 RY*(8)C3 s(6.61%)p1.45(9.56%)d12.69(83.84%) 0.000220706 - 2.257811832 Hartree
201 RY*(9)C3 s(80.09%)p0.01(0.84%)d0.24(19.07%) 0.000091657 - 3.801482860 Hartree
202 RY*(10)C3 s(17.31%)p0.02(0.43%)d4.75(82.27%) 0.000021933 - 2.545490717 Hartree
203 RY*(1)C4 s(1.28%)p74.66(95.91%)d2.18(2.80%) 0.005272101 - 1.338226730 Hartree
204 RY*(2)C4 s(0.03%)p99.99(95.76%)d99.99(4.21%) 0.004253112 - 0.893456153 Hartree
205 RY*(3)C4 s(0.03%)p99.99(99.25%)d23.54(0.72%) 0.003544856 - 0.983682050 Hartree
206 RY*(4)C4 s(96.51%)p0.01(1.29%)d0.02(2.20%) 0.000947410 - 1.296324176 Hartree
207 RY*(5)C4 s(0.39%)p0.42(0.16%)d99.99(99.44%) 0.000514232 - 2.022163126 Hartree
208 RY*(6)C4 s(0.55%)p1.02(0.56%)d99.99(98.90%) 0.000481616 - 2.392375699 Hartree
209 RY*(7)C4 s(0.39%)p10.23(3.99%)d99.99(95.62%) 0.000127126 - 2.083623365 Hartree
210 RY*(8)C4 s(37.23%)p0.06(2.36%)d1.62(60.41%) 0.000070523 - 3.102214889 Hartree
211 RY*(9)C4 s(44.53%)p0.01(0.65%)d1.23(54.82%) 0.000037398 - 3.346382423 Hartree
212 RY*(10)C4 s(19.08%)p0.01(0.17%)d4.23(80.74%) 0.000046799 - 2.737179190 Hartree
213 RY*(1)C5 s(2.23%)p42.78(95.43%)d1.05(2.34%) 0.007221434 - 1.037369141 Hartree
214 RY*(2)C5 s(0.16%)p99.99(87.02%)d77.86(12.81%) 0.004386198 - 1.240379269 Hartree
215 RY*(3)C5 s(0.37%)p0.38(0.14%)d99.99(99.48%) 0.002174264 - 1.977753305 Hartree
216 RY*(4)C5 s(60.24%)p0.03(1.93%)d0.63(37.84%) 0.001651198 - 1.778579370 Hartree
217 RY*(5)C5 s(0.04%)p0.64(0.03%)d99.99(99.93%) 0.000936196 - 1.948582356 Hartree
218 RY*(6)C5 s(0.32%)p99.99(98.11%)d4.96(1.57%) 0.000510438 - 0.718908025 Hartree
219 RY*(7)C5 s(32.01%)p0.22(6.93%)d1.91(61.05%) 0.000305418 - 1.945901074 Hartree
220 RY*(8)C5 s(7.82%)p1.26(9.83%)d10.52(82.34%) 0.000214694 - 2.232201898 Hartree
221 RY*(9)C5 s(82.21%)p0.01(0.53%)d0.21(17.26%) 0.000090287 - 3.843388775 Hartree
222 RY*(10)C5 s(14.73%)p0.02(0.23%)d5.77(85.04%) 0.000018179 - 2.512215945 Hartree
223 RY*(1)C6 s(0.05%)p99.99(92.42%)d99.99(7.53%) 0.003482631 - 1.302583857 Hartree
224 RY*(2)C6 s(0.44%)p99.99(98.14%)d3.25(1.42%) 0.002704669 - 0.840247127 Hartree
225 RY*(3)C6 s(0.00%)p1.00(87.99%)d0.14(12.01%) 0.000949173 - 0.784556606 Hartree
226 RY*(4)C6 s(0.01%)p1.00(7.69%)d12.00(92.30%) 0.000500610 - 1.860727962 Hartree
227 RY*(5)C6 s(90.95%)p0.01(0.95%)d0.09(8.10%) 0.000353029 - 1.244319455 Hartree
228 RY*(6)C6 s(5.51%)p0.25(1.40%)d16.89(93.08%) 0.000065017 - 2.335271722 Hartree
229 RY*(7)C6 s(42.59%)p0.06(2.44%)d1.29(54.97%) 0.000048501 - 3.234385990 Hartree
230 RY*(8)C6 s(10.77%)p0.37(4.01%)d7.92(85.22%) 0.000030733 - 2.085892405 Hartree
231 RY*(9)C6 s(20.70%)p0.24(4.96%)d3.59(74.34%) 0.000028288 - 2.393859761 Hartree
232 RY*(10)C6 s(29.03%)p0.00(0.10%)d2.44(70.87%) 0.000011042 - 2.842529123 Hartree
233 RY*(1)C7 s(0.66%)p99.99(92.40%)d10.46(6.93%) 0.004964492 - 1.293750646 Hartree
234 RY*(2)C7 s(0.00%)p1.00(98.99%)d0.01(1.01%) 0.003189350 - 0.720564534 Hartree
235 RY*(3)C7 s(0.00%)p1.00(0.58%)d99.99(99.42%) 0.000901077 - 1.956024588 Hartree
236 RY*(4)C7 s(0.13%)p99.99(89.07%)d81.38(10.80%) 0.000436410 - 0.734620787 Hartree
237 RY*(5)C7 s(98.47%)p0.00(0.41%)d0.01(1.12%) 0.000324116 - 1.253015055 Hartree
238 RY*(6)C7 s(0.00%)p1.00(1.05%)d93.93(98.95%) 0.000099585 - 2.385007540 Hartree
239 RY*(7)C7 s(54.25%)p0.01(0.36%)d0.84(45.39%) 0.000044632 - 3.363420431 Hartree
240 RY*(8)C7 s(15.35%)p0.18(2.72%)d5.34(81.93%) 0.000010131 - 2.431872458 Hartree
241 RY*(9)C7 s(27.85%)p0.19(5.40%)d2.40(66.75%) 0.000019719 - 2.637839100 Hartree
242 RY*(10)C7 s(3.32%)p2.75(9.14%)d26.33(87.53%) 0.000004593 - 1.836074501 Hartree
243 RY*(1)C8 s(0.05%)p99.99(92.40%)d99.99(7.55%) 0.003475824 - 1.302639024 Hartree
244 RY*(2)C8 s(0.46%)p99.99(98.11%)d3.06(1.42%) 0.002702338 - 0.841493383 Hartree
245 RY*(3)C8 s(0.01%)p1.00(94.74%)d0.06(5.25%) 0.000894769 - 0.691807354 Hartree
246 RY*(4)C8 s(0.02%)p62.32(1.04%)d99.99(98.94%) 0.000530972 - 1.954012420 Hartree
247 RY*(5)C8 s(91.00%)p0.01(1.00%)d0.09(8.00%) 0.000347853 - 1.244975068 Hartree
248 RY*(6)C8 s(5.43%)p0.26(1.40%)d17.16(93.17%) 0.000065009 - 2.337097780 Hartree
249 RY*(7)C8 s(45.14%)p0.05(2.26%)d1.17(52.60%) 0.000048180 - 3.293679537 Hartree
250 RY*(8)C8 s(28.76%)p0.17(4.85%)d2.31(66.39%) 0.000031175 - 2.622437018 Hartree
251 RY*(9)C8 s(0.77%)p5.46(4.19%)d99.99(95.04%) 0.000028369 - 1.812114714 Hartree
252 RY*(10)C8 s(28.41%)p0.00(0.11%)d2.52(71.48%) 0.000011250 - 2.828867131 Hartree
253 RY*(1)H9 s(100.00%) 0.000882485 - 0.638023305 Hartree
254 RY*(1)H10 s(100.00%) 0.000831334 - 0.573694714 Hartree
255 RY*(1)H11 s(100.00%) 0.000879994 - 0.638338262 Hartree
256 RY*(1)O12 s(20.23%)p3.46(69.96%)d0.48(9.81%) 0.002589614 - 1.228540962 Hartree
257 RY*(2)O12 s(0.81%)p99.99(96.08%)d3.82(3.11%) 0.002307980 - 1.111818084 Hartree
258 RY*(3)O12 s(9.23%)p8.15(75.23%)d1.68(15.53%) 0.000557686 - 1.815897890 Hartree
259 RY*(4)O12 s(3.26%)p0.45(1.48%)d29.24(95.26%) 0.000256838 - 2.025300885 Hartree
260 RY*(5)O12 s(66.09%)p0.29(18.96%)d0.23(14.95%) 0.000183269 - 2.185669435 Hartree
261 RY*(6)O12 s(42.70%)p0.41(17.63%)d0.93(39.68%) 0.000088092 - 2.974644768 Hartree
262 RY*(7)O12 s(47.63%)p0.19(9.12%)d0.91(43.25%) 0.000052138 - 3.017322709 Hartree
263 RY*(8)O12 s(0.27%)p18.82(5.04%)d99.99(94.69%) 0.000018778 - 2.053207181 Hartree
264 RY*(9)O12 s(3.28%)p1.47(4.81%)d28.05(91.92%) 0.000021598 - 2.392405159 Hartree
265 RY*(10)O12 s(6.53%)p0.30(1.94%)d14.02(91.53%) 0.000024762 - 2.179415321 Hartree
266 RY*(1)C13 s(20.65%)p2.44(50.31%)d1.41(29.04%) 0.002339191 - 1.164761417 Hartree
267 RY*(2)C13 s(0.78%)p99.99(95.23%)d5.10(3.98%) 0.001658382 - 0.769057279 Hartree
268 RY*(3)C13 s(0.00%)p1.00(0.39%)d99.99(99.60%) 0.001506651 - 1.998745247 Hartree
269 RY*(4)C13 s(8.86%)p2.97(26.30%)d7.32(64.84%) 0.000391010 - 1.650440460 Hartree
270 RY*(5)C13 s(0.38%)p99.99(92.63%)d18.31(6.99%) 0.000301290 - 0.681384165 Hartree
271 RY*(6)C13 s(8.25%)p0.07(0.61%)d11.04(91.14%) 0.000012332 - 2.212409876 Hartree
272 RY*(7)C13 s(17.50%)p0.08(1.49%)d4.63(81.01%) 0.000014438 - 2.533013458 Hartree
273 RY*(8)C13 s(73.05%)p0.01(1.04%)d0.35(25.91%) 0.000000717 - 3.578259231 Hartree
274 RY*(9)C13 s(70.40%)p0.42(29.40%)d0.00(0.20%) 0.000009731 - 0.967045883 Hartree
275 RY*(10)C13 s(0.05%)p58.56(3.16%)d99.99(96.79%) 0.000010057 - 2.000810676 Hartree
276 RY*(1)H14 s(100.00%) 0.000616280 - 0.610576862 Hartree
277 RY*(1)H15 s(100.00%) 0.001880226 - 0.657760805 Hartree
278 RY*(1)H16 s(100.00%) 0.001926434 - 0.666909531 Hartree
279 RY*(1)C17 s(0.15%)p99.99(95.41%)d30.40(4.45%) 0.007775546 - 1.320051214 Hartree
280 RY*(2)C17 s(0.01%)p1.00(98.16%)d0.02(1.83%) 0.004760919 - 0.836811229 Hartree
281 RY*(3)C17 s(0.44%)p99.99(96.12%)d7.74(3.43%) 0.003111080 - 1.000087349 Hartree
282 RY*(4)C17 s(98.17%)p0.01(0.76%)d0.01(1.07%) 0.001238723 - 1.151595885 Hartree
283 RY*(5)C17 s(0.41%)p0.64(0.26%)d99.99(99.33%) 0.000612610 - 1.957632033 Hartree
284 RY*(6)C17 s(0.03%)p99.25(3.42%)d99.99(96.54%) 0.000496901 - 2.404527974 Hartree
285 RY*(7)C17 s(0.01%)p99.99(1.64%)d99.99(98.35%) 0.000153569 - 2.123463284 Hartree
286 RY*(8)C17 s(81.77%)p0.00(0.05%)d0.22(18.18%) 0.000066561 - 4.050376859 Hartree
287 RY*(9)C17 s(0.83%)p4.76(3.96%)d99.99(95.21%) 0.000068672 - 2.387898344 Hartree
288 RY*(10)C17 s(18.20%)p0.02(0.34%)d4.48(81.46%) 0.000050452 - 2.780684316 Hartree
289 RY*(1)C18 s(1.57%)p58.75(92.52%)d3.75(5.90%) 0.006871129 - 1.249179101 Hartree
290 RY*(2)C18 s(0.29%)p99.99(99.28%)d1.45(0.42%) 0.003410149 - 0.870096542 Hartree
291 RY*(3)C18 s(41.82%)p1.35(56.29%)d0.05(1.89%) 0.001703532 - 1.038680607 Hartree
292 RY*(4)C18 s(49.09%)p0.86(42.22%)d0.18(8.69%) 0.001127675 - 1.068994339 Hartree
293 RY*(5)C18 s(0.96%)p0.15(0.14%)d99.99(98.90%) 0.000650567 - 1.953805848 Hartree
294 RY*(6)C18 s(6.12%)p0.40(2.47%)d14.93(91.41%) 0.000276666 - 2.197587761 Hartree
295 RY*(7)C18 s(0.49%)p1.72(0.84%)d99.99(98.67%) 0.000205251 - 2.054550634 Hartree
296 RY*(8)C18 s(10.51%)p0.52(5.43%)d8.00(84.06%) 0.000102817 - 2.358121759 Hartree
297 RY*(9)C18 s(31.85%)p0.01(0.44%)d2.13(67.72%) 0.000043301 - 3.035530088 Hartree
298 RY*(10)C18 s(57.38%)p0.01(0.42%)d0.74(42.20%) 0.000014987 - 3.531705768 Hartree
299 RY*(1)C19 s(0.01%)p99.99(93.80%)d99.99(6.18%) 0.005813234 - 1.272372300 Hartree
300 RY*(2)C19 s(2.21%)p43.12(95.24%)d1.15(2.55%) 0.003150205 - 0.843734545 Hartree
301 RY*(3)C19 s(12.14%)p5.23(63.43%)d2.01(24.43%) 0.000893543 - 1.037188236 Hartree
302 RY*(4)C19 s(65.90%)p0.04(2.42%)d0.48(31.68%) 0.000697724 - 1.360634533 Hartree
303 RY*(5)C19 s(17.04%)p1.93(32.98%)d2.93(49.98%) 0.000446542 - 1.373949264 Hartree
304 RY*(6)C19 s(0.79%)p2.92(2.32%)d99.99(96.89%) 0.000102867 - 2.394408229 Hartree
305 RY*(7)C19 s(68.08%)p0.00(0.07%)d0.47(31.84%) 0.000051034 - 3.641632244 Hartree
306 RY*(8)C19 s(2.30%)p1.70(3.91%)d40.80(93.79%) 0.000024356 - 1.861763843 Hartree
307 RY*(9)C19 s(24.04%)p0.09(2.07%)d3.07(73.89%) 0.000021869 - 2.640708025 Hartree
308 RY*(10)C19 s(7.50%)p0.52(3.90%)d11.81(88.60%) 0.000027227 - 2.457645105 Hartree
309 RY*(1)C20 s(0.42%)p99.99(92.08%)d17.99(7.50%) 0.004909989 - 1.290746485 Hartree
310 RY*(2)C20 s(0.11%)p99.99(98.55%)d11.69(1.34%) 0.002792843 - 0.719657270 Hartree
311 RY*(3)C20 s(0.21%)p30.19(6.42%)d99.99(93.37%) 0.000627104 - 1.872137837 Hartree
312 RY*(4)C20 s(0.08%)p99.99(84.14%)d99.99(15.78%) 0.000471322 - 0.808720362 Hartree
313 RY*(5)C20 s(96.61%)p0.00(0.18%)d0.03(3.22%) 0.000245541 - 1.209235563 Hartree
314 RY*(6)C20 s(0.25%)p5.51(1.40%)d99.99(98.35%) 0.000111050 - 2.379989853 Hartree
315 RY*(7)C20 s(51.87%)p0.01(0.28%)d0.92(47.86%) 0.000045767 - 3.366419014 Hartree
316 RY*(8)C20 s(4.53%)p1.68(7.62%)d19.39(87.85%) 0.000015841 - 2.135661734 Hartree
317 RY*(9)C20 s(45.02%)p0.00(0.21%)d1.22(54.77%) 0.000007100 - 3.053651655 Hartree
318 RY*(10)C20 s(0.93%)p9.91(9.26%)d96.11(89.80%) 0.000002270 - 1.759993217 Hartree
319 RY*(1)C21 s(0.32%)p99.99(92.03%)d24.04(7.66%) 0.004674174 - 1.292571717 Hartree
320 RY*(2)C21 s(0.18%)p99.99(98.35%)d8.28(1.47%) 0.002927615 - 0.720765264 Hartree
321 RY*(3)C21 s(0.00%)p1.00(1.31%)d75.10(98.69%) 0.000634508 - 1.942877868 Hartree
322 RY*(4)C21 s(0.39%)p99.99(89.72%)d25.21(9.89%) 0.000500437 - 0.730989035 Hartree
323 RY*(5)C21 s(96.96%)p0.01(0.60%)d0.03(2.44%) 0.000283035 - 1.134875497 Hartree
324 RY*(6)C21 s(0.43%)p3.38(1.46%)d99.99(98.11%) 0.000103178 - 2.384211691 Hartree
325 RY*(7)C21 s(56.27%)p0.01(0.36%)d0.77(43.37%) 0.000046568 - 3.465052537 Hartree
326 RY*(8)C21 s(2.66%)p2.77(7.36%)d33.81(89.98%) 0.000005158 - 1.925223931 Hartree
327 RY*(9)C21 s(40.81%)p0.03(1.16%)d1.42(58.04%) 0.000009782 - 2.972976949 Hartree
328 RY*(10)C21 s(2.03%)p3.84(7.79%)d44.49(90.19%) 0.000011278 - 2.008674222 Hartree
329 RY*(1)C22 s(0.02%)p99.99(93.06%)d99.99(6.92%) 0.004904418 - 1.286392089 Hartree
330 RY*(2)C22 s(0.54%)p99.99(97.17%)d4.28(2.30%) 0.002478295 - 0.799220156 Hartree
331 RY*(3)C22 s(0.24%)p60.26(14.29%)d99.99(85.47%) 0.000651329 - 1.786238925 Hartree
332 RY*(4)C22 s(2.88%)p27.09(78.06%)d6.61(19.06%) 0.000576910 - 0.887831469 Hartree
333 RY*(5)C22 s(90.39%)p0.03(2.63%)d0.08(6.99%) 0.000459728 - 1.137119879 Hartree
334 RY*(6)C22 s(4.50%)p0.44(1.97%)d20.77(93.53%) 0.000111786 - 2.335382674 Hartree
335 RY*(7)C22 s(56.60%)p0.01(0.58%)d0.76(42.82%) 0.000047778 - 3.414542085 Hartree
336 RY*(8)C22 s(4.06%)p1.14(4.61%)d22.52(91.34%) 0.000025134 - 2.378908411 Hartree
337 RY*(9)C22 s(39.26%)p0.04(1.65%)d1.50(59.09%) 0.000015806 - 2.970097605 Hartree
338 RY*(10)C22 s(1.55%)p3.94(6.13%)d59.41(92.32%) 0.000013269 - 1.860747830 Hartree
339 RY*(1)H23 s(100.00%) 0.000969371 - 0.580875644 Hartree
340 RY*(1)H24 s(100.00%) 0.000900674 - 0.572258418 Hartree
341 RY*(1)H25 s(100.00%) 0.000902439 - 0.572985875 Hartree
342 RY*(1)H26 s(100.00%) 0.001542900 - 0.692671815 Hartree
343 RY*(1)P27 s(3.25%)p9.48(30.83%)d20.28(65.92%) 0.004811748 - 0.898412948 Hartree
344 RY*(2)P27 s(5.92%)p4.89(28.95%)d10.99(65.12%) 0.004553458 - 0.863162959 Hartree
345 RY*(3)P27 s(11.01%)p3.24(35.64%)d4.84(53.35%) 0.004009664 - 0.819510280 Hartree
346 RY*(4)P27 s(0.17%)p99.99(57.37%)d99.99(42.46%) 0.001682201 - 0.827717916 Hartree
347 RY*(5)P27 s(47.99%)p0.74(35.72%)d0.34(16.30%) 0.001188525 - 0.929680734 Hartree
348 RY*(6)P27 s(17.23%)p2.06(35.44%)d2.75(47.33%) 0.001100019 - 0.989535115 Hartree
349 RY*(7)P27 s(1.67%)p15.85(26.49%)d42.97(71.84%) 0.000777211 - 0.956293367 Hartree
350 RY*(8)P27 s(1.34%)p21.81(29.22%)d51.83(69.44%) 0.000548369 - 0.958705732 Hartree
351 RY*(9)P27 s(11.73%)p1.97(23.11%)d5.56(65.16%) 0.000217650 - 0.952671413 Hartree
352 RY*(10)P27 s(99.61%)p0.00(0.01%)d0.00(0.38%) 0.000005295 - 3.489636997 Hartree
353 RY*(1)C28 s(0.77%)p99.99(92.59%)d8.64(6.64%) 0.006716038 - 1.247597456 Hartree
354 RY*(2)C28 s(0.24%)p99.99(99.44%)d1.36(0.32%) 0.003998692 - 0.851700765 Hartree
355 RY*(3)C28 s(50.34%)p0.94(47.37%)d0.05(2.29%) 0.001626234 - 1.054773928 Hartree
356 RY*(4)C28 s(38.98%)p1.29(50.12%)d0.28(10.90%) 0.001035755 - 1.057737503 Hartree
357 RY*(5)C28 s(0.71%)p0.15(0.10%)d99.99(99.19%) 0.000623384 - 1.936302704 Hartree
358 RY*(6)C28 s(7.32%)p0.27(2.01%)d12.38(90.67%) 0.000283989 - 2.118101458 Hartree
359 RY*(7)C28 s(0.56%)p2.87(1.62%)d99.99(97.82%) 0.000207647 - 2.054483474 Hartree
360 RY*(8)C28 s(9.41%)p0.64(6.04%)d8.99(84.56%) 0.000086550 - 2.251141628 Hartree
361 RY*(9)C28 s(39.28%)p0.01(0.43%)d1.53(60.29%) 0.000049464 - 3.171899994 Hartree
362 RY*(10)C28 s(52.45%)p0.01(0.38%)d0.90(47.17%) 0.000016022 - 3.398146342 Hartree
363 RY*(1)C29 s(0.10%)p99.99(94.17%)d55.97(5.72%) 0.006456754 - 1.238123809 Hartree
364 RY*(2)C29 s(0.02%)p99.99(98.08%)d99.99(1.91%) 0.002782903 - 0.789540579 Hartree
365 RY*(3)C29 s(0.90%)p55.11(49.65%)d54.90(49.45%) 0.000724674 - 1.294558070 Hartree
366 RY*(4)C29 s(0.02%)p99.99(45.78%)d99.99(54.19%) 0.000506575 - 1.342365722 Hartree
367 RY*(5)C29 s(97.69%)p0.00(0.48%)d0.02(1.83%) 0.000339270 - 1.068641337 Hartree
368 RY*(6)C29 s(0.67%)p3.46(2.32%)d99.99(97.01%) 0.000111659 - 2.357690222 Hartree
369 RY*(7)C29 s(51.42%)p0.01(0.51%)d0.94(48.08%) 0.000053218 - 3.246870512 Hartree
370 RY*(8)C29 s(0.02%)p99.99(4.02%)d99.99(95.96%) 0.000025567 - 1.795650827 Hartree
371 RY*(9)C29 s(19.44%)p0.08(1.56%)d4.06(79.00%) 0.000014795 - 2.665920454 Hartree
372 RY*(10)C29 s(29.75%)p0.12(3.57%)d2.24(66.68%) 0.000015623 - 2.855201905 Hartree
373 RY*(1)C30 s(0.35%)p99.99(92.37%)d20.97(7.28%) 0.004980075 - 1.272978829 Hartree
374 RY*(2)C30 s(0.13%)p99.99(98.38%)d11.84(1.50%) 0.002836292 - 0.715759201 Hartree
375 RY*(3)C30 s(0.23%)p4.31(0.98%)d99.99(98.80%) 0.000614690 - 1.938322765 Hartree
376 RY*(4)C30 s(0.61%)p99.99(87.22%)d20.11(12.17%) 0.000400517 - 0.749601598 Hartree
377 RY*(5)C30 s(96.24%)p0.01(0.79%)d0.03(2.97%) 0.000252005 - 1.142369611 Hartree
378 RY*(6)C30 s(0.08%)p20.06(1.54%)d99.99(98.39%) 0.000105564 - 2.371766024 Hartree
379 RY*(7)C30 s(52.36%)p0.00(0.26%)d0.90(47.38%) 0.000046385 - 3.384067752 Hartree
380 RY*(8)C30 s(2.83%)p2.56(7.25%)d31.79(89.92%) 0.000013321 - 2.105295319 Hartree
381 RY*(9)C30 s(47.19%)p0.00(0.12%)d1.12(52.69%) 0.000006815 - 3.107161545 Hartree
382 RY*(10)C30 s(0.03%)p99.99(11.24%)d99.99(88.74%) 0.000001221 - 1.703669035 Hartree
383 RY*(1)C31 s(0.53%)p99.99(91.89%)d14.27(7.58%) 0.004755413 - 1.277805424 Hartree
384 RY*(2)C31 s(0.00%)p1.00(98.41%)d0.02(1.59%) 0.002771199 - 0.714057264 Hartree
385 RY*(3)C31 s(0.04%)p70.89(2.52%)d99.99(97.45%) 0.000629892 - 1.916231110 Hartree
386 RY*(4)C31 s(0.02%)p99.99(88.38%)d99.99(11.60%) 0.000476592 - 0.744196527 Hartree
387 RY*(5)C31 s(96.68%)p0.00(0.10%)d0.03(3.21%) 0.000260219 - 1.088353962 Hartree
388 RY*(6)C31 s(0.00%)p1.00(1.63%)d60.20(98.37%) 0.000104846 - 2.367340010 Hartree
389 RY*(7)C31 s(57.16%)p0.00(0.15%)d0.75(42.70%) 0.000047395 - 3.487870323 Hartree
390 RY*(8)C31 s(20.91%)p0.28(5.83%)d3.50(73.25%) 0.000012533 - 2.501974117 Hartree
391 RY*(9)C31 s(23.99%)p0.09(2.23%)d3.08(73.79%) 0.000008997 - 2.618316569 Hartree
392 RY*(10)C31 s(0.71%)p12.75(8.99%)d99.99(90.30%) 0.000000881 - 1.743269319 Hartree
393 RY*(1)C32 s(0.51%)p99.99(92.34%)d13.91(7.15%) 0.005052568 - 1.276419927 Hartree
394 RY*(2)C32 s(0.06%)p99.99(98.54%)d22.20(1.40%) 0.002809030 - 0.719940047 Hartree
395 RY*(3)C32 s(0.14%)p49.23(6.96%)d99.99(92.90%) 0.000637745 - 1.860874804 Hartree
396 RY*(4)C32 s(2.44%)p33.54(81.94%)d6.39(15.62%) 0.000427826 - 0.821112316 Hartree
397 RY*(5)C32 s(94.02%)p0.02(1.84%)d0.04(4.14%) 0.000261162 - 1.151806726 Hartree
398 RY*(6)C32 s(0.34%)p4.31(1.46%)d99.99(98.20%) 0.000111239 - 2.367366573 Hartree
399 RY*(7)C32 s(54.26%)p0.00(0.26%)d0.84(45.48%) 0.000047156 - 3.429532402 Hartree
400 RY*(8)C32 s(2.20%)p3.25(7.16%)d41.16(90.64%) 0.000014845 - 2.099839932 Hartree
401 RY*(9)C32 s(46.03%)p0.01(0.27%)d1.17(53.71%) 0.000007641 - 3.082028113 Hartree
402 RY*(10)C32 s(0.02%)p99.99(9.37%)d99.99(90.61%) 0.000006766 - 1.732957479 Hartree
403 RY*(1)C33 s(0.08%)p99.99(93.83%)d78.42(6.09%) 0.006036438 - 1.262046119 Hartree
404 RY*(2)C33 s(1.46%)p65.90(96.06%)d1.70(2.48%) 0.003067348 - 0.826209971 Hartree
405 RY*(3)C33 s(6.81%)p12.06(82.16%)d1.62(11.02%) 0.001133160 - 0.833494131 Hartree
406 RY*(4)C33 s(88.09%)p0.11(9.36%)d0.03(2.55%) 0.000752527 - 1.068662907 Hartree
407 RY*(5)C33 s(1.32%)p6.16(8.11%)d68.80(90.58%) 0.000547812 - 1.847018924 Hartree
408 RY*(6)C33 s(0.52%)p4.45(2.33%)d99.99(97.15%) 0.000103164 - 2.391953551 Hartree
409 RY*(7)C33 s(58.52%)p0.01(0.62%)d0.70(40.86%) 0.000055004 - 3.395937088 Hartree
410 RY*(8)C33 s(3.33%)p0.68(2.27%)d28.33(94.40%) 0.000039682 - 2.055979024 Hartree
411 RY*(9)C33 s(21.54%)p0.04(0.90%)d3.60(77.55%) 0.000018231 - 2.690674313 Hartree
412 RY*(10)C33 s(18.35%)p0.25(4.51%)d4.20(77.15%) 0.000020533 - 2.475163738 Hartree
413 RY*(1)H34 s(100.00%) 0.001573026 - 0.684404629 Hartree
414 RY*(1)H35 s(100.00%) 0.000922721 - 0.570266186 Hartree
415 RY*(1)H36 s(100.00%) 0.000864762 - 0.566449829 Hartree
416 RY*(1)H37 s(100.00%) 0.000898446 - 0.569266567 Hartree
417 RY*(1)H38 s(100.00%) 0.001056464 - 0.611257744 Hartree
418 RY*(1)C39 s(0.85%)p99.99(92.44%)d7.94(6.71%) 0.006579221 - 1.253234117 Hartree
419 RY*(2)C39 s(0.14%)p99.99(99.35%)d3.63(0.51%) 0.003907675 - 0.852119469 Hartree
420 RY*(3)C39 s(55.60%)p0.76(42.03%)d0.04(2.38%) 0.001589093 - 1.090736501 Hartree
421 RY*(4)C39 s(30.39%)p1.72(52.25%)d0.57(17.35%) 0.000957639 - 1.112840570 Hartree
422 RY*(5)C39 s(1.57%)p0.50(0.79%)d62.08(97.64%) 0.000626071 - 1.919661822 Hartree
423 RY*(6)C39 s(8.44%)p0.42(3.52%)d10.43(88.04%) 0.000259681 - 1.906886981 Hartree
424 RY*(7)C39 s(2.10%)p1.29(2.70%)d45.29(95.19%) 0.000202740 - 2.191990908 Hartree
425 RY*(8)C39 s(10.04%)p0.59(5.97%)d8.37(83.99%) 0.000086990 - 2.263200122 Hartree
426 RY*(9)C39 s(37.82%)p0.01(0.56%)d1.63(61.62%) 0.000047934 - 3.142116840 Hartree
427 RY*(10)C39 s(53.12%)p0.01(0.46%)d0.87(46.42%) 0.000016228 - 3.411199128 Hartree
428 RY*(1)C40 s(0.09%)p99.99(94.08%)d67.00(5.83%) 0.006398773 - 1.241933287 Hartree
429 RY*(2)C40 s(0.02%)p99.99(98.02%)d85.21(1.96%) 0.002768176 - 0.794924141 Hartree
430 RY*(3)C40 s(0.62%)p76.28(47.16%)d84.48(52.22%) 0.000721757 - 1.331447076 Hartree
431 RY*(4)C40 s(0.28%)p99.99(48.07%)d99.99(51.64%) 0.000491283 - 1.309796143 Hartree
432 RY*(5)C40 s(97.86%)p0.00(0.15%)d0.02(1.99%) 0.000330305 - 1.076514822 Hartree
433 RY*(6)C40 s(0.57%)p4.19(2.40%)d99.99(97.02%) 0.000111683 - 2.350876756 Hartree
434 RY*(7)C40 s(51.09%)p0.01(0.52%)d0.95(48.39%) 0.000053186 - 3.232012466 Hartree
435 RY*(8)C40 s(14.61%)p0.26(3.77%)d5.59(81.62%) 0.000023449 - 2.187469183 Hartree
436 RY*(9)C40 s(3.11%)p1.67(5.20%)d29.46(91.69%) 0.000018550 - 2.365580410 Hartree
437 RY*(10)C40 s(31.77%)p0.02(0.77%)d2.12(67.45%) 0.000014609 - 2.770155660 Hartree
438 RY*(1)C41 s(0.35%)p99.99(92.39%)d20.91(7.26%) 0.004990309 - 1.274106421 Hartree
439 RY*(2)C41 s(0.17%)p99.99(98.33%)d8.86(1.50%) 0.002844211 - 0.716928580 Hartree
440 RY*(3)C41 s(0.13%)p4.60(0.59%)d99.99(99.28%) 0.000621625 - 1.945595611 Hartree
441 RY*(4)C41 s(0.79%)p99.99(87.47%)d14.84(11.74%) 0.000396406 - 0.745404690 Hartree
442 RY*(5)C41 s(96.13%)p0.01(0.95%)d0.03(2.91%) 0.000253935 - 1.144780037 Hartree
443 RY*(6)C41 s(0.07%)p22.27(1.55%)d99.99(98.38%) 0.000105875 - 2.372369038 Hartree
444 RY*(7)C41 s(51.81%)p0.01(0.26%)d0.93(47.93%) 0.000046376 - 3.374891651 Hartree
445 RY*(8)C41 s(3.87%)p2.32(8.97%)d22.53(87.16%) 0.000004393 - 1.898023166 Hartree
446 RY*(9)C41 s(15.98%)p0.43(6.82%)d4.83(77.20%) 0.000011954 - 2.343198796 Hartree
447 RY*(10)C41 s(30.74%)p0.09(2.80%)d2.16(66.46%) 0.000005624 - 2.686642603 Hartree
448 RY*(1)C42 s(0.54%)p99.99(91.91%)d14.05(7.55%) 0.004763950 - 1.279442352 Hartree
449 RY*(2)C42 s(0.00%)p1.00(98.40%)d0.02(1.60%) 0.002756067 - 0.716217984 Hartree
450 RY*(3)C42 s(0.02%)p99.99(1.82%)d99.99(98.16%) 0.000618604 - 1.926989605 Hartree
451 RY*(4)C42 s(0.00%)p1.00(88.94%)d0.12(11.06%) 0.000484765 - 0.737503896 Hartree
452 RY*(5)C42 s(96.59%)p0.00(0.09%)d0.03(3.32%) 0.000255597 - 1.094092290 Hartree
453 RY*(6)C42 s(0.00%)p1.00(1.65%)d59.78(98.35%) 0.000104298 - 2.369370717 Hartree
454 RY*(7)C42 s(56.55%)p0.00(0.17%)d0.77(43.28%) 0.000047427 - 3.480524051 Hartree
455 RY*(8)C42 s(7.30%)p1.06(7.73%)d11.64(84.97%) 0.000013835 - 2.194217100 Hartree
456 RY*(9)C42 s(0.48%)p19.14(9.15%)d99.99(90.37%) 0.000000296 - 1.737745482 Hartree
457 RY*(10)C42 s(38.57%)p0.01(0.27%)d1.59(61.16%) 0.000007251 - 2.938271695 Hartree
458 RY*(1)C43 s(0.50%)p99.99(92.42%)d14.10(7.08%) 0.005090735 - 1.276716264 Hartree
459 RY*(2)C43 s(0.06%)p99.99(98.51%)d24.39(1.43%) 0.002800653 - 0.720390534 Hartree
460 RY*(3)C43 s(0.13%)p16.21(2.13%)d99.99(97.74%) 0.000625241 - 1.926647107 Hartree
461 RY*(4)C43 s(0.23%)p99.99(86.56%)d57.92(13.21%) 0.000397257 - 0.763795657 Hartree
462 RY*(5)C43 s(96.29%)p0.00(0.32%)d0.04(3.39%) 0.000255444 - 1.155214775 Hartree
463 RY*(6)C43 s(0.31%)p4.84(1.48%)d99.99(98.21%) 0.000110225 - 2.368180944 Hartree
464 RY*(7)C43 s(53.92%)p0.01(0.29%)d0.85(45.79%) 0.000046921 - 3.428001979 Hartree
465 RY*(8)C43 s(3.60%)p2.47(8.87%)d24.34(87.54%) 0.000004620 - 1.907530573 Hartree
466 RY*(9)C43 s(8.53%)p0.90(7.66%)d9.82(83.80%) 0.000013327 - 2.159996994 Hartree
467 RY*(10)C43 s(36.47%)p0.05(1.90%)d1.69(61.64%) 0.000005761 - 2.822196219 Hartree
468 RY*(1)C44 s(0.09%)p99.99(93.72%)d66.79(6.19%) 0.005985637 - 1.263575751 Hartree
469 RY*(2)C44 s(1.17%)p81.99(96.27%)d2.18(2.56%) 0.002989260 - 0.824361480 Hartree
470 RY*(3)C44 s(14.82%)p4.26(63.08%)d1.49(22.10%) 0.000854771 - 1.008927556 Hartree
471 RY*(4)C44 s(56.82%)p0.02(1.22%)d0.74(41.96%) 0.000672782 - 1.444507244 Hartree
472 RY*(5)C44 s(24.28%)p1.36(33.02%)d1.76(42.71%) 0.000417230 - 1.299397907 Hartree
473 RY*(6)C44 s(0.38%)p6.46(2.44%)d99.99(97.18%) 0.000103223 - 2.385355324 Hartree
474 RY*(7)C44 s(62.27%)p0.01(0.40%)d0.60(37.33%) 0.000052785 - 3.476685135 Hartree
475 RY*(8)C44 s(3.84%)p1.11(4.28%)d23.90(91.88%) 0.000032321 - 2.100687304 Hartree
476 RY*(9)C44 s(12.86%)p0.38(4.93%)d6.40(82.22%) 0.000017046 - 2.274533057 Hartree
477 RY*(10)C44 s(23.49%)p0.03(0.81%)d3.22(75.71%) 0.000016976 - 2.704433403 Hartree
478 RY*(1)H45 s(100.00%) 0.001444971 - 0.684254506 Hartree
479 RY*(1)H46 s(100.00%) 0.000910186 - 0.570849802 Hartree
480 RY*(1)H47 s(100.00%) 0.000857114 - 0.568615651 Hartree
481 RY*(1)H48 s(100.00%) 0.000903447 - 0.570329840 Hartree
482 RY*(1)H49 s(100.00%) 0.001112435 - 0.617311082 Hartree
483 RY*(1)H50 s(100.00%) 0.001906572 - 0.655820798 Hartree
484 RY*(1)H51 s(100.00%) 0.000552238 - 0.602698748 Hartree
485 RY*(1)H52 s(100.00%) 0.001862435 - 0.656259856 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-O2 1, 2 1.992773540 - -0.808415096 Hartree
2 BD(1)C1-H50 3, 4 1.995687888 - -0.522120681 Hartree
3 BD(1)C1-H51 5, 6 1.990810733 - -0.518886324 Hartree
4 BD(1)C1-H52 7, 8 1.995861850 - -0.521390050 Hartree
5 BD(1)O2-C3 9, 10 1.990745501 - -0.881623496 Hartree
6 BD(1)C3-C4 11, 12 1.963922099 - -0.678934734 Hartree
7 BD(1)C3-C8 13, 14 1.979396640 - -0.688480475 Hartree
8 BD(2)C3-C8 15, 16 1.658450911 - -0.238449746 Hartree
9 BD(1)C4-C5 17, 18 1.964291410 - -0.679771300 Hartree
10 BD(2)C4-C5 19, 20 1.663916762 - -0.235465165 Hartree
11 BD(1)C4-C17 21, 22 1.967123566 - -0.612646730 Hartree
12 BD(1)C5-C6 23, 24 1.979397508 - -0.687819531 Hartree
13 BD(1)C5-O12 25, 26 1.990746316 - -0.880213232 Hartree
14 BD(1)C6-C7 27, 28 1.975846243 - -0.678556990 Hartree
15 BD(2)C6-C7 29, 30 1.713611362 - -0.235402218 Hartree
16 BD(1)C6-H11 31, 32 1.978218971 - -0.513227017 Hartree
17 BD(1)C7-C8 33, 34 1.975805874 - -0.677999736 Hartree
18 BD(1)C7-H10 35, 36 1.981507586 - -0.508758794 Hartree
19 BD(1)C8-H9 37, 38 1.978167005 - -0.513138921 Hartree
20 BD(1)O12-C13 39, 40 1.992732394 - -0.807450578 Hartree
21 BD(1)C13-H14 41, 42 1.990720019 - -0.517654482 Hartree
22 BD(1)C13-H15 43, 44 1.995673336 - -0.521355668 Hartree
23 BD(1)C13-H16 45, 46 1.995825475 - -0.519784237 Hartree
24 BD(1)C17-C18 47, 48 1.970250902 - -0.672910874 Hartree
25 BD(1)C17-C22 49, 50 1.969473855 - -0.669234387 Hartree
26 BD(2)C17-C22 51, 52 1.647725331 - -0.224529996 Hartree
27 BD(1)C18-C19 53, 54 1.976766697 - -0.677832839 Hartree
28 BD(2)C18-C19 55, 56 1.666435492 - -0.231854669 Hartree
29 BD(1)C18-P27 57, 58 1.955840797 - -0.523170658 Hartree
30 BD(1)C19-C20 59, 60 1.977877641 - -0.674502611 Hartree
31 BD(1)C19-H26 61, 62 1.981429448 - -0.501533949 Hartree
32 BD(1)C20-C21 63, 64 1.980869401 - -0.675487104 Hartree
33 BD(2)C20-C21 65, 66 1.661179409 - -0.231276224 Hartree
34 BD(1)C20-H25 67, 68 1.982726149 - -0.506406399 Hartree
35 BD(1)C21-C22 69, 70 1.979210573 - -0.674220473 Hartree
36 BD(1)C21-H24 71, 72 1.982787157 - -0.507491594 Hartree
37 BD(1)C22-H23 73, 74 1.981504003 - -0.500540686 Hartree
38 BD(1)P27-C28 75, 76 1.955764538 - -0.527004573 Hartree
39 BD(1)P27-C39 77, 78 1.955580436 - -0.526089964 Hartree
40 BD(1)C28-C29 79, 80 1.977385486 - -0.681044563 Hartree
41 BD(1)C28-C33 81, 82 1.978338048 - -0.682918785 Hartree
42 BD(2)C28-C33 83, 84 1.655727462 - -0.235405345 Hartree
43 BD(1)C29-C30 85, 86 1.979089452 - -0.680932709 Hartree
44 BD(2)C29-C30 87, 88 1.662539397 - -0.236200269 Hartree
45 BD(1)C29-H38 89, 90 1.981680699 - -0.506576531 Hartree
46 BD(1)C30-C31 91, 92 1.980942718 - -0.680696738 Hartree
47 BD(1)C30-H37 93, 94 1.982810777 - -0.511676372 Hartree
48 BD(1)C31-C32 95, 96 1.981172705 - -0.681076025 Hartree
49 BD(2)C31-C32 97, 98 1.663708874 - -0.237703537 Hartree
50 BD(1)C31-H36 99, 100 1.983293275 - -0.513987024 Hartree
51 BD(1)C32-C33 101, 102 1.978320625 - -0.679212234 Hartree
52 BD(1)C32-H35 103, 104 1.982787274 - -0.511409378 Hartree
53 BD(1)C33-H34 105, 106 1.982029762 - -0.504558682 Hartree
54 BD(1)C39-C40 107, 108 1.977032738 - -0.679797561 Hartree
55 BD(1)C39-C44 109, 110 1.978337822 - -0.683065977 Hartree
56 BD(2)C39-C44 111, 112 1.662153501 - -0.236158084 Hartree
57 BD(1)C40-C41 113, 114 1.979097120 - -0.680656636 Hartree
58 BD(2)C40-C41 115, 116 1.667129496 - -0.235687464 Hartree
59 BD(1)C40-H49 117, 118 1.981546963 - -0.506194968 Hartree
60 BD(1)C41-C42 119, 120 1.980914103 - -0.678873945 Hartree
61 BD(1)C41-H48 121, 122 1.982789546 - -0.510610519 Hartree
62 BD(1)C42-C43 123, 124 1.981168219 - -0.679771814 Hartree
63 BD(2)C42-C43 125, 126 1.663208774 - -0.235786110 Hartree
64 BD(1)C42-H47 127, 128 1.983241596 - -0.512055885 Hartree
65 BD(1)C43-C44 129, 130 1.978354266 - -0.677823914 Hartree
66 BD(1)C43-H46 131, 132 1.982724935 - -0.509650232 Hartree
67 BD(1)C44-H45 133, 134 1.982148292 - -0.505253337 Hartree
68 CR(1)C1 135 1.999427850 - -10.124934479 Hartree
69 CR(1)O2 136 1.999733874 - -18.961444606 Hartree
70 CR(1)C3 137 1.998730879 - -10.102707727 Hartree
71 CR(1)C4 138 1.998878457 - -10.027352968 Hartree
72 CR(1)C5 139 1.998731963 - -10.102800751 Hartree
73 CR(1)C6 140 1.999013440 - -10.027925730 Hartree
74 CR(1)C7 141 1.999120156 - -10.038544658 Hartree
75 CR(1)C8 142 1.999011360 - -10.027696688 Hartree
76 CR(1)O12 143 1.999734899 - -18.961064668 Hartree
77 CR(1)C13 144 1.999426258 - -10.123559910 Hartree
78 CR(1)C17 145 1.998941956 - -10.034818887 Hartree
79 CR(1)C18 146 1.998853327 - -10.039184163 Hartree
80 CR(1)C19 147 1.999008563 - -10.026708776 Hartree
81 CR(1)C20 148 1.999084974 - -10.032082134 Hartree
82 CR(1)C21 149 1.999087273 - -10.032980018 Hartree
83 CR(1)C22 150 1.999002400 - -10.027292451 Hartree
84 CR(1)P27 151 1.999998982 - -76.043652726 Hartree
85 CR(2)P27 152 1.998917067 - -7.365791918 Hartree
86 CR(3)P27 153 1.999829449 - -4.693156147 Hartree
87 CR(4)P27 154 1.999825775 - -4.693201849 Hartree
88 CR(5)P27 155 1.999862200 - -4.691638145 Hartree
89 CR(1)C28 156 1.998927927 - -10.044138156 Hartree
90 CR(1)C29 157 1.999018935 - -10.034557235 Hartree
91 CR(1)C30 158 1.999090812 - -10.038480546 Hartree
92 CR(1)C31 159 1.999093942 - -10.040694820 Hartree
93 CR(1)C32 160 1.999089233 - -10.038726771 Hartree
94 CR(1)C33 161 1.999003836 - -10.031848558 Hartree
95 CR(1)C39 162 1.998933237 - -10.043684722 Hartree
96 CR(1)C40 163 1.999018639 - -10.033677131 Hartree
97 CR(1)C41 164 1.999091041 - -10.037487864 Hartree
98 CR(1)C42 165 1.999094719 - -10.038841579 Hartree
99 CR(1)C43 166 1.999092323 - -10.037420253 Hartree
100 CR(1)C44 167 1.999003269 - -10.031216081 Hartree
101 LP(1)O2 168 1.961879255 - -0.529833654 Hartree
102 LP(2)O2 169 1.838564188 - -0.295538740 Hartree
103 LP(1)O12 170 1.962108380 - -0.529879641 Hartree
104 LP(2)O12 171 1.840269352 - -0.295471966 Hartree
105 LP(1)P27 172 1.913139811 - -0.360307389 Hartree
106 RY*(1)C1 173 0.002344751 - 1.163835028 Hartree
107 RY*(2)C1 174 0.001643191 - 0.836572049 Hartree
108 RY*(3)C1 175 0.001506860 - 1.932332551 Hartree
109 RY*(4)C1 176 0.000386689 - 1.672644025 Hartree
110 RY*(5)C1 177 0.000265868 - 0.637307295 Hartree
111 RY*(6)C1 178 0.000032934 - 1.971714135 Hartree
112 RY*(7)C1 179 0.000004265 - 1.155924382 Hartree
113 RY*(8)C1 180 0.000005752 - 2.516662160 Hartree
114 RY*(9)C1 181 0.000002790 - 1.968229981 Hartree
115 RY*(10)C1 182 0.000000545 - 3.660626093 Hartree
116 RY*(1)O2 183 0.002568313 - 1.222049770 Hartree
117 RY*(2)O2 184 0.002325297 - 1.106911710 Hartree
118 RY*(3)O2 185 0.000559026 - 1.817600536 Hartree
119 RY*(4)O2 186 0.000255020 - 2.022127903 Hartree
120 RY*(5)O2 187 0.000185008 - 2.212613638 Hartree
121 RY*(6)O2 188 0.000089907 - 3.035988152 Hartree
122 RY*(7)O2 189 0.000052196 - 2.900891268 Hartree
123 RY*(8)O2 190 0.000016583 - 2.086241739 Hartree
124 RY*(9)O2 191 0.000026569 - 2.384638177 Hartree
125 RY*(10)O2 192 0.000021946 - 2.178238672 Hartree
126 RY*(1)C3 193 0.007175858 - 1.045093767 Hartree
127 RY*(2)C3 194 0.004389902 - 1.241383049 Hartree
128 RY*(3)C3 195 0.002227393 - 1.981563453 Hartree
129 RY*(4)C3 196 0.001639357 - 1.791603686 Hartree
130 RY*(5)C3 197 0.000912227 - 1.947837710 Hartree
131 RY*(6)C3 198 0.000480273 - 0.720602294 Hartree
132 RY*(7)C3 199 0.000300683 - 1.937310869 Hartree
133 RY*(8)C3 200 0.000220706 - 2.257811832 Hartree
134 RY*(9)C3 201 0.000091657 - 3.801482860 Hartree
135 RY*(10)C3 202 0.000021933 - 2.545490717 Hartree
136 RY*(1)C4 203 0.005272101 - 1.338226730 Hartree
137 RY*(2)C4 204 0.004253112 - 0.893456153 Hartree
138 RY*(3)C4 205 0.003544856 - 0.983682050 Hartree
139 RY*(4)C4 206 0.000947410 - 1.296324176 Hartree
140 RY*(5)C4 207 0.000514232 - 2.022163126 Hartree
141 RY*(6)C4 208 0.000481616 - 2.392375699 Hartree
142 RY*(7)C4 209 0.000127126 - 2.083623365 Hartree
143 RY*(8)C4 210 0.000070523 - 3.102214889 Hartree
144 RY*(9)C4 211 0.000037398 - 3.346382423 Hartree
145 RY*(10)C4 212 0.000046799 - 2.737179190 Hartree
146 RY*(1)C5 213 0.007221434 - 1.037369141 Hartree
147 RY*(2)C5 214 0.004386198 - 1.240379269 Hartree
148 RY*(3)C5 215 0.002174264 - 1.977753305 Hartree
149 RY*(4)C5 216 0.001651198 - 1.778579370 Hartree
150 RY*(5)C5 217 0.000936196 - 1.948582356 Hartree
151 RY*(6)C5 218 0.000510438 - 0.718908025 Hartree
152 RY*(7)C5 219 0.000305418 - 1.945901074 Hartree
153 RY*(8)C5 220 0.000214694 - 2.232201898 Hartree
154 RY*(9)C5 221 0.000090287 - 3.843388775 Hartree
155 RY*(10)C5 222 0.000018179 - 2.512215945 Hartree
156 RY*(1)C6 223 0.003482631 - 1.302583857 Hartree
157 RY*(2)C6 224 0.002704669 - 0.840247127 Hartree
158 RY*(3)C6 225 0.000949173 - 0.784556606 Hartree
159 RY*(4)C6 226 0.000500610 - 1.860727962 Hartree
160 RY*(5)C6 227 0.000353029 - 1.244319455 Hartree
161 RY*(6)C6 228 0.000065017 - 2.335271722 Hartree
162 RY*(7)C6 229 0.000048501 - 3.234385990 Hartree
163 RY*(8)C6 230 0.000030733 - 2.085892405 Hartree
164 RY*(9)C6 231 0.000028288 - 2.393859761 Hartree
165 RY*(10)C6 232 0.000011042 - 2.842529123 Hartree
166 RY*(1)C7 233 0.004964492 - 1.293750646 Hartree
167 RY*(2)C7 234 0.003189350 - 0.720564534 Hartree
168 RY*(3)C7 235 0.000901077 - 1.956024588 Hartree
169 RY*(4)C7 236 0.000436410 - 0.734620787 Hartree
170 RY*(5)C7 237 0.000324116 - 1.253015055 Hartree
171 RY*(6)C7 238 0.000099585 - 2.385007540 Hartree
172 RY*(7)C7 239 0.000044632 - 3.363420431 Hartree
173 RY*(8)C7 240 0.000010131 - 2.431872458 Hartree
174 RY*(9)C7 241 0.000019719 - 2.637839100 Hartree
175 RY*(10)C7 242 0.000004593 - 1.836074501 Hartree
176 RY*(1)C8 243 0.003475824 - 1.302639024 Hartree
177 RY*(2)C8 244 0.002702338 - 0.841493383 Hartree
178 RY*(3)C8 245 0.000894769 - 0.691807354 Hartree
179 RY*(4)C8 246 0.000530972 - 1.954012420 Hartree
180 RY*(5)C8 247 0.000347853 - 1.244975068 Hartree
181 RY*(6)C8 248 0.000065009 - 2.337097780 Hartree
182 RY*(7)C8 249 0.000048180 - 3.293679537 Hartree
183 RY*(8)C8 250 0.000031175 - 2.622437018 Hartree
184 RY*(9)C8 251 0.000028369 - 1.812114714 Hartree
185 RY*(10)C8 252 0.000011250 - 2.828867131 Hartree
186 RY*(1)H9 253 0.000882485 - 0.638023305 Hartree
187 RY*(1)H10 254 0.000831334 - 0.573694714 Hartree
188 RY*(1)H11 255 0.000879994 - 0.638338262 Hartree
189 RY*(1)O12 256 0.002589614 - 1.228540962 Hartree
190 RY*(2)O12 257 0.002307980 - 1.111818084 Hartree
191 RY*(3)O12 258 0.000557686 - 1.815897890 Hartree
192 RY*(4)O12 259 0.000256838 - 2.025300885 Hartree
193 RY*(5)O12 260 0.000183269 - 2.185669435 Hartree
194 RY*(6)O12 261 0.000088092 - 2.974644768 Hartree
195 RY*(7)O12 262 0.000052138 - 3.017322709 Hartree
196 RY*(8)O12 263 0.000018778 - 2.053207181 Hartree
197 RY*(9)O12 264 0.000021598 - 2.392405159 Hartree
198 RY*(10)O12 265 0.000024762 - 2.179415321 Hartree
199 RY*(1)C13 266 0.002339191 - 1.164761417 Hartree
200 RY*(2)C13 267 0.001658382 - 0.769057279 Hartree
201 RY*(3)C13 268 0.001506651 - 1.998745247 Hartree
202 RY*(4)C13 269 0.000391010 - 1.650440460 Hartree
203 RY*(5)C13 270 0.000301290 - 0.681384165 Hartree
204 RY*(6)C13 271 0.000012332 - 2.212409876 Hartree
205 RY*(7)C13 272 0.000014438 - 2.533013458 Hartree
206 RY*(8)C13 273 0.000000717 - 3.578259231 Hartree
207 RY*(9)C13 274 0.000009731 - 0.967045883 Hartree
208 RY*(10)C13 275 0.000010057 - 2.000810676 Hartree
209 RY*(1)H14 276 0.000616280 - 0.610576862 Hartree
210 RY*(1)H15 277 0.001880226 - 0.657760805 Hartree
211 RY*(1)H16 278 0.001926434 - 0.666909531 Hartree
212 RY*(1)C17 279 0.007775546 - 1.320051214 Hartree
213 RY*(2)C17 280 0.004760919 - 0.836811229 Hartree
214 RY*(3)C17 281 0.003111080 - 1.000087349 Hartree
215 RY*(4)C17 282 0.001238723 - 1.151595885 Hartree
216 RY*(5)C17 283 0.000612610 - 1.957632033 Hartree
217 RY*(6)C17 284 0.000496901 - 2.404527974 Hartree
218 RY*(7)C17 285 0.000153569 - 2.123463284 Hartree
219 RY*(8)C17 286 0.000066561 - 4.050376859 Hartree
220 RY*(9)C17 287 0.000068672 - 2.387898344 Hartree
221 RY*(10)C17 288 0.000050452 - 2.780684316 Hartree
222 RY*(1)C18 289 0.006871129 - 1.249179101 Hartree
223 RY*(2)C18 290 0.003410149 - 0.870096542 Hartree
224 RY*(3)C18 291 0.001703532 - 1.038680607 Hartree
225 RY*(4)C18 292 0.001127675 - 1.068994339 Hartree
226 RY*(5)C18 293 0.000650567 - 1.953805848 Hartree
227 RY*(6)C18 294 0.000276666 - 2.197587761 Hartree
228 RY*(7)C18 295 0.000205251 - 2.054550634 Hartree
229 RY*(8)C18 296 0.000102817 - 2.358121759 Hartree
230 RY*(9)C18 297 0.000043301 - 3.035530088 Hartree
231 RY*(10)C18 298 0.000014987 - 3.531705768 Hartree
232 RY*(1)C19 299 0.005813234 - 1.272372300 Hartree
233 RY*(2)C19 300 0.003150205 - 0.843734545 Hartree
234 RY*(3)C19 301 0.000893543 - 1.037188236 Hartree
235 RY*(4)C19 302 0.000697724 - 1.360634533 Hartree
236 RY*(5)C19 303 0.000446542 - 1.373949264 Hartree
237 RY*(6)C19 304 0.000102867 - 2.394408229 Hartree
238 RY*(7)C19 305 0.000051034 - 3.641632244 Hartree
239 RY*(8)C19 306 0.000024356 - 1.861763843 Hartree
240 RY*(9)C19 307 0.000021869 - 2.640708025 Hartree
241 RY*(10)C19 308 0.000027227 - 2.457645105 Hartree
242 RY*(1)C20 309 0.004909989 - 1.290746485 Hartree
243 RY*(2)C20 310 0.002792843 - 0.719657270 Hartree
244 RY*(3)C20 311 0.000627104 - 1.872137837 Hartree
245 RY*(4)C20 312 0.000471322 - 0.808720362 Hartree
246 RY*(5)C20 313 0.000245541 - 1.209235563 Hartree
247 RY*(6)C20 314 0.000111050 - 2.379989853 Hartree
248 RY*(7)C20 315 0.000045767 - 3.366419014 Hartree
249 RY*(8)C20 316 0.000015841 - 2.135661734 Hartree
250 RY*(9)C20 317 0.000007100 - 3.053651655 Hartree
251 RY*(10)C20 318 0.000002270 - 1.759993217 Hartree
252 RY*(1)C21 319 0.004674174 - 1.292571717 Hartree
253 RY*(2)C21 320 0.002927615 - 0.720765264 Hartree
254 RY*(3)C21 321 0.000634508 - 1.942877868 Hartree
255 RY*(4)C21 322 0.000500437 - 0.730989035 Hartree
256 RY*(5)C21 323 0.000283035 - 1.134875497 Hartree
257 RY*(6)C21 324 0.000103178 - 2.384211691 Hartree
258 RY*(7)C21 325 0.000046568 - 3.465052537 Hartree
259 RY*(8)C21 326 0.000005158 - 1.925223931 Hartree
260 RY*(9)C21 327 0.000009782 - 2.972976949 Hartree
261 RY*(10)C21 328 0.000011278 - 2.008674222 Hartree
262 RY*(1)C22 329 0.004904418 - 1.286392089 Hartree
263 RY*(2)C22 330 0.002478295 - 0.799220156 Hartree
264 RY*(3)C22 331 0.000651329 - 1.786238925 Hartree
265 RY*(4)C22 332 0.000576910 - 0.887831469 Hartree
266 RY*(5)C22 333 0.000459728 - 1.137119879 Hartree
267 RY*(6)C22 334 0.000111786 - 2.335382674 Hartree
268 RY*(7)C22 335 0.000047778 - 3.414542085 Hartree
269 RY*(8)C22 336 0.000025134 - 2.378908411 Hartree
270 RY*(9)C22 337 0.000015806 - 2.970097605 Hartree
271 RY*(10)C22 338 0.000013269 - 1.860747830 Hartree
272 RY*(1)H23 339 0.000969371 - 0.580875644 Hartree
273 RY*(1)H24 340 0.000900674 - 0.572258418 Hartree
274 RY*(1)H25 341 0.000902439 - 0.572985875 Hartree
275 RY*(1)H26 342 0.001542900 - 0.692671815 Hartree
276 RY*(1)P27 343 0.004811748 - 0.898412948 Hartree
277 RY*(2)P27 344 0.004553458 - 0.863162959 Hartree
278 RY*(3)P27 345 0.004009664 - 0.819510280 Hartree
279 RY*(4)P27 346 0.001682201 - 0.827717916 Hartree
280 RY*(5)P27 347 0.001188525 - 0.929680734 Hartree
281 RY*(6)P27 348 0.001100019 - 0.989535115 Hartree
282 RY*(7)P27 349 0.000777211 - 0.956293367 Hartree
283 RY*(8)P27 350 0.000548369 - 0.958705732 Hartree
284 RY*(9)P27 351 0.000217650 - 0.952671413 Hartree
285 RY*(10)P27 352 0.000005295 - 3.489636997 Hartree
286 RY*(1)C28 353 0.006716038 - 1.247597456 Hartree
287 RY*(2)C28 354 0.003998692 - 0.851700765 Hartree
288 RY*(3)C28 355 0.001626234 - 1.054773928 Hartree
289 RY*(4)C28 356 0.001035755 - 1.057737503 Hartree
290 RY*(5)C28 357 0.000623384 - 1.936302704 Hartree
291 RY*(6)C28 358 0.000283989 - 2.118101458 Hartree
292 RY*(7)C28 359 0.000207647 - 2.054483474 Hartree
293 RY*(8)C28 360 0.000086550 - 2.251141628 Hartree
294 RY*(9)C28 361 0.000049464 - 3.171899994 Hartree
295 RY*(10)C28 362 0.000016022 - 3.398146342 Hartree
296 RY*(1)C29 363 0.006456754 - 1.238123809 Hartree
297 RY*(2)C29 364 0.002782903 - 0.789540579 Hartree
298 RY*(3)C29 365 0.000724674 - 1.294558070 Hartree
299 RY*(4)C29 366 0.000506575 - 1.342365722 Hartree
300 RY*(5)C29 367 0.000339270 - 1.068641337 Hartree
301 RY*(6)C29 368 0.000111659 - 2.357690222 Hartree
302 RY*(7)C29 369 0.000053218 - 3.246870512 Hartree
303 RY*(8)C29 370 0.000025567 - 1.795650827 Hartree
304 RY*(9)C29 371 0.000014795 - 2.665920454 Hartree
305 RY*(10)C29 372 0.000015623 - 2.855201905 Hartree
306 RY*(1)C30 373 0.004980075 - 1.272978829 Hartree
307 RY*(2)C30 374 0.002836292 - 0.715759201 Hartree
308 RY*(3)C30 375 0.000614690 - 1.938322765 Hartree
309 RY*(4)C30 376 0.000400517 - 0.749601598 Hartree
310 RY*(5)C30 377 0.000252005 - 1.142369611 Hartree
311 RY*(6)C30 378 0.000105564 - 2.371766024 Hartree
312 RY*(7)C30 379 0.000046385 - 3.384067752 Hartree
313 RY*(8)C30 380 0.000013321 - 2.105295319 Hartree
314 RY*(9)C30 381 0.000006815 - 3.107161545 Hartree
315 RY*(10)C30 382 0.000001221 - 1.703669035 Hartree
316 RY*(1)C31 383 0.004755413 - 1.277805424 Hartree
317 RY*(2)C31 384 0.002771199 - 0.714057264 Hartree
318 RY*(3)C31 385 0.000629892 - 1.916231110 Hartree
319 RY*(4)C31 386 0.000476592 - 0.744196527 Hartree
320 RY*(5)C31 387 0.000260219 - 1.088353962 Hartree
321 RY*(6)C31 388 0.000104846 - 2.367340010 Hartree
322 RY*(7)C31 389 0.000047395 - 3.487870323 Hartree
323 RY*(8)C31 390 0.000012533 - 2.501974117 Hartree
324 RY*(9)C31 391 0.000008997 - 2.618316569 Hartree
325 RY*(10)C31 392 0.000000881 - 1.743269319 Hartree
326 RY*(1)C32 393 0.005052568 - 1.276419927 Hartree
327 RY*(2)C32 394 0.002809030 - 0.719940047 Hartree
328 RY*(3)C32 395 0.000637745 - 1.860874804 Hartree
329 RY*(4)C32 396 0.000427826 - 0.821112316 Hartree
330 RY*(5)C32 397 0.000261162 - 1.151806726 Hartree
331 RY*(6)C32 398 0.000111239 - 2.367366573 Hartree
332 RY*(7)C32 399 0.000047156 - 3.429532402 Hartree
333 RY*(8)C32 400 0.000014845 - 2.099839932 Hartree
334 RY*(9)C32 401 0.000007641 - 3.082028113 Hartree
335 RY*(10)C32 402 0.000006766 - 1.732957479 Hartree
336 RY*(1)C33 403 0.006036438 - 1.262046119 Hartree
337 RY*(2)C33 404 0.003067348 - 0.826209971 Hartree
338 RY*(3)C33 405 0.001133160 - 0.833494131 Hartree
339 RY*(4)C33 406 0.000752527 - 1.068662907 Hartree
340 RY*(5)C33 407 0.000547812 - 1.847018924 Hartree
341 RY*(6)C33 408 0.000103164 - 2.391953551 Hartree
342 RY*(7)C33 409 0.000055004 - 3.395937088 Hartree
343 RY*(8)C33 410 0.000039682 - 2.055979024 Hartree
344 RY*(9)C33 411 0.000018231 - 2.690674313 Hartree
345 RY*(10)C33 412 0.000020533 - 2.475163738 Hartree
346 RY*(1)H34 413 0.001573026 - 0.684404629 Hartree
347 RY*(1)H35 414 0.000922721 - 0.570266186 Hartree
348 RY*(1)H36 415 0.000864762 - 0.566449829 Hartree
349 RY*(1)H37 416 0.000898446 - 0.569266567 Hartree
350 RY*(1)H38 417 0.001056464 - 0.611257744 Hartree
351 RY*(1)C39 418 0.006579221 - 1.253234117 Hartree
352 RY*(2)C39 419 0.003907675 - 0.852119469 Hartree
353 RY*(3)C39 420 0.001589093 - 1.090736501 Hartree
354 RY*(4)C39 421 0.000957639 - 1.112840570 Hartree
355 RY*(5)C39 422 0.000626071 - 1.919661822 Hartree
356 RY*(6)C39 423 0.000259681 - 1.906886981 Hartree
357 RY*(7)C39 424 0.000202740 - 2.191990908 Hartree
358 RY*(8)C39 425 0.000086990 - 2.263200122 Hartree
359 RY*(9)C39 426 0.000047934 - 3.142116840 Hartree
360 RY*(10)C39 427 0.000016228 - 3.411199128 Hartree
361 RY*(1)C40 428 0.006398773 - 1.241933287 Hartree
362 RY*(2)C40 429 0.002768176 - 0.794924141 Hartree
363 RY*(3)C40 430 0.000721757 - 1.331447076 Hartree
364 RY*(4)C40 431 0.000491283 - 1.309796143 Hartree
365 RY*(5)C40 432 0.000330305 - 1.076514822 Hartree
366 RY*(6)C40 433 0.000111683 - 2.350876756 Hartree
367 RY*(7)C40 434 0.000053186 - 3.232012466 Hartree
368 RY*(8)C40 435 0.000023449 - 2.187469183 Hartree
369 RY*(9)C40 436 0.000018550 - 2.365580410 Hartree
370 RY*(10)C40 437 0.000014609 - 2.770155660 Hartree
371 RY*(1)C41 438 0.004990309 - 1.274106421 Hartree
372 RY*(2)C41 439 0.002844211 - 0.716928580 Hartree
373 RY*(3)C41 440 0.000621625 - 1.945595611 Hartree
374 RY*(4)C41 441 0.000396406 - 0.745404690 Hartree
375 RY*(5)C41 442 0.000253935 - 1.144780037 Hartree
376 RY*(6)C41 443 0.000105875 - 2.372369038 Hartree
377 RY*(7)C41 444 0.000046376 - 3.374891651 Hartree
378 RY*(8)C41 445 0.000004393 - 1.898023166 Hartree
379 RY*(9)C41 446 0.000011954 - 2.343198796 Hartree
380 RY*(10)C41 447 0.000005624 - 2.686642603 Hartree
381 RY*(1)C42 448 0.004763950 - 1.279442352 Hartree
382 RY*(2)C42 449 0.002756067 - 0.716217984 Hartree
383 RY*(3)C42 450 0.000618604 - 1.926989605 Hartree
384 RY*(4)C42 451 0.000484765 - 0.737503896 Hartree
385 RY*(5)C42 452 0.000255597 - 1.094092290 Hartree
386 RY*(6)C42 453 0.000104298 - 2.369370717 Hartree
387 RY*(7)C42 454 0.000047427 - 3.480524051 Hartree
388 RY*(8)C42 455 0.000013835 - 2.194217100 Hartree
389 RY*(9)C42 456 0.000000296 - 1.737745482 Hartree
390 RY*(10)C42 457 0.000007251 - 2.938271695 Hartree
391 RY*(1)C43 458 0.005090735 - 1.276716264 Hartree
392 RY*(2)C43 459 0.002800653 - 0.720390534 Hartree
393 RY*(3)C43 460 0.000625241 - 1.926647107 Hartree
394 RY*(4)C43 461 0.000397257 - 0.763795657 Hartree
395 RY*(5)C43 462 0.000255444 - 1.155214775 Hartree
396 RY*(6)C43 463 0.000110225 - 2.368180944 Hartree
397 RY*(7)C43 464 0.000046921 - 3.428001979 Hartree
398 RY*(8)C43 465 0.000004620 - 1.907530573 Hartree
399 RY*(9)C43 466 0.000013327 - 2.159996994 Hartree
400 RY*(10)C43 467 0.000005761 - 2.822196219 Hartree
401 RY*(1)C44 468 0.005985637 - 1.263575751 Hartree
402 RY*(2)C44 469 0.002989260 - 0.824361480 Hartree
403 RY*(3)C44 470 0.000854771 - 1.008927556 Hartree
404 RY*(4)C44 471 0.000672782 - 1.444507244 Hartree
405 RY*(5)C44 472 0.000417230 - 1.299397907 Hartree
406 RY*(6)C44 473 0.000103223 - 2.385355324 Hartree
407 RY*(7)C44 474 0.000052785 - 3.476685135 Hartree
408 RY*(8)C44 475 0.000032321 - 2.100687304 Hartree
409 RY*(9)C44 476 0.000017046 - 2.274533057 Hartree
410 RY*(10)C44 477 0.000016976 - 2.704433403 Hartree
411 RY*(1)H45 478 0.001444971 - 0.684254506 Hartree
412 RY*(1)H46 479 0.000910186 - 0.570849802 Hartree
413 RY*(1)H47 480 0.000857114 - 0.568615651 Hartree
414 RY*(1)H48 481 0.000903447 - 0.570329840 Hartree
415 RY*(1)H49 482 0.001112435 - 0.617311082 Hartree
416 RY*(1)H50 483 0.001906572 - 0.655820798 Hartree
417 RY*(1)H51 484 0.000552238 - 0.602698748 Hartree
418 RY*(1)H52 485 0.001862435 - 0.656259856 Hartree
419 BD*(1)C1-O2 0.007875545 - 0.302486241 Hartree
420 BD*(1)C1-H50 0.020426364 - 0.434358537 Hartree
421 BD*(1)C1-H51 0.007901173 - 0.462063780 Hartree
422 BD*(1)C1-H52 0.019656772 - 0.437990330 Hartree
423 BD*(1)O2-C3 0.028139505 - 0.386530772 Hartree
424 BD*(1)C3-C4 0.030118617 - 0.577834432 Hartree
425 BD*(1)C3-C8 0.026516571 - 0.576459801 Hartree
426 BD*(2)C3-C8 0.413043892 β 0.042917808 Hartree
427 BD*(1)C4-C5 0.029958769 β 0.579021777 Hartree
428 BD*(2)C4-C5 0.409999450 β 0.046274405 Hartree
429 BD*(1)C4-C17 0.029051995 β 0.475467471 Hartree
430 BD*(1)C5-C6 0.026618891 β 0.574558196 Hartree
431 BD*(1)C5-O12 0.027946150 β 0.385126373 Hartree
432 BD*(1)C6-C7 0.014698327 β 0.603657188 Hartree
433 BD*(2)C6-C7 0.373667489 β 0.046139652 Hartree
434 BD*(1)C6-H11 0.012709413 β 0.482790672 Hartree
435 BD*(1)C7-C8 0.014720782 β 0.602747343 Hartree
436 BD*(1)C7-H10 0.012101962 β 0.483294952 Hartree
437 BD*(1)C8-H9 0.012714499 β 0.482503164 Hartree
438 BD*(1)O12-C13 0.007921673 β 0.302873173 Hartree
439 BD*(1)C13-H14 0.007982051 β 0.463174459 Hartree
440 BD*(1)C13-H15 0.020324239 β 0.434926402 Hartree
441 BD*(1)C13-H16 0.019488344 β 0.440989740 Hartree
442 BD*(1)C17-C18 0.031332120 β 0.581054589 Hartree
443 BD*(1)C17-C22 0.025937518 β 0.594065506 Hartree
444 BD*(2)C17-C22 0.322802671 β 0.058768409 Hartree
445 BD*(1)C18-C19 0.023332974 β 0.586889172 Hartree
446 BD*(2)C18-C19 0.361358074 β 0.044450943 Hartree
447 BD*(1)C18-P27 0.040309512 β 0.238328718 Hartree
448 BD*(1)C19-C20 0.017345323 β 0.600968107 Hartree
449 BD*(1)C19-H26 0.015463068 β 0.498917606 Hartree
450 BD*(1)C20-C21 0.015969837 β 0.597374013 Hartree
451 BD*(2)C20-C21 0.335903846 β 0.050314846 Hartree
452 BD*(1)C20-H25 0.012612134 β 0.485215657 Hartree
453 BD*(1)C21-C22 0.015245417 β 0.601064427 Hartree
454 BD*(1)C21-H24 0.012292933 β 0.484859624 Hartree
455 BD*(1)C22-H23 0.011988932 β 0.487096931 Hartree
456 BD*(1)P27-C28 0.038984708 β 0.241393802 Hartree
457 BD*(1)P27-C39 0.040192649 β 0.244008489 Hartree
458 BD*(1)C28-C29 0.021565025 β 0.578022519 Hartree
459 BD*(1)C28-C33 0.025765936 β 0.582360970 Hartree
460 BD*(2)C28-C33 0.358992130 β 0.040033220 Hartree
461 BD*(1)C29-C30 0.017190341 β 0.593975765 Hartree
462 BD*(2)C29-C30 0.318660463 β 0.045604273 Hartree
463 BD*(1)C29-H38 0.014337935 β 0.486684611 Hartree
464 BD*(1)C30-C31 0.015862243 β 0.588100783 Hartree
465 BD*(1)C30-H37 0.012289423 β 0.480791295 Hartree
466 BD*(1)C31-C32 0.015892571 β 0.588266495 Hartree
467 BD*(2)C31-C32 0.336133019 β 0.042812410 Hartree
468 BD*(1)C31-H36 0.012288504 β 0.479631126 Hartree
469 BD*(1)C32-C33 0.017184594 β 0.593584724 Hartree
470 BD*(1)C32-H35 0.012558949 β 0.479920841 Hartree
471 BD*(1)C33-H34 0.015221298 β 0.498769231 Hartree
472 BD*(1)C39-C40 0.021459335 β 0.576924492 Hartree
473 BD*(1)C39-C44 0.025331652 β 0.582914242 Hartree
474 BD*(2)C39-C44 0.362751770 β 0.039761157 Hartree
475 BD*(1)C40-C41 0.017134390 β 0.596391232 Hartree
476 BD*(2)C40-C41 0.316144225 β 0.046682541 Hartree
477 BD*(1)C40-H49 0.014392771 β 0.486513849 Hartree
478 BD*(1)C41-C42 0.015866534 β 0.589020918 Hartree
479 BD*(1)C41-H48 0.012308296 β 0.481568587 Hartree
480 BD*(1)C42-C43 0.015799348 β 0.591214466 Hartree
481 BD*(2)C42-C43 0.330788595 β 0.045395401 Hartree
482 BD*(1)C42-H47 0.012242401 β 0.481929961 Hartree
483 BD*(1)C43-C44 0.017128364 β 0.594435831 Hartree
484 BD*(1)C43-H46 0.012449988 β 0.482227797 Hartree
485 BD*(1)C44-H45 0.015482450 β 0.496018606 Hartree

Quote

QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.