WebMO Job Summary

609852: RuPhos, 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 C30H43O2P
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1660.89573439 Hartree
Dipole Moment 2.4063 Debye
Server batch (622883)
CPU time 2660.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.1299316 0.00433405166
b 0.1224067 0.00408304801
c 0.0862284 0.00287626982

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -77.0526 Ha
2 - 2 - -19.16175 Ha
3 - 2 - -19.15132 Ha
4 - 2 - -10.24741 Ha
5 - 2 - -10.24075 Ha
6 - 2 - -10.24069 Ha
7 - 2 - -10.23567 Ha
8 - 2 - -10.19029 Ha
9 - 2 - -10.18556 Ha
10 - 2 - -10.18166 Ha
11 - 2 - -10.18138 Ha
12 - 2 - -10.18133 Ha
13 - 2 - -10.18118 Ha
14 - 2 - -10.18104 Ha
15 - 2 - -10.18038 Ha
16 - 2 - -10.17978 Ha
17 - 2 - -10.17894 Ha
18 - 2 - -10.17677 Ha
19 - 2 - -10.17657 Ha
20 - 2 - -10.17548 Ha
21 - 2 - -10.17536 Ha
22 - 2 - -10.17374 Ha
23 - 2 - -10.1735 Ha
24 - 2 - -10.17086 Ha
25 - 2 - -10.1698 Ha
26 - 2 - -10.1696 Ha
27 - 2 - -10.16948 Ha
28 - 2 - -10.16835 Ha
29 - 2 - -10.1672 Ha
30 - 2 - -10.16666 Ha
31 - 2 - -10.16435 Ha
32 - 2 - -10.16401 Ha
33 - 2 - -10.16067 Ha
34 - 2 - -6.51972 Ha
35 - 2 - -4.68252 Ha
36 - 2 - -4.68204 Ha
37 - 2 - -4.67718 Ha
38 - 2 - -1.04532 Ha
39 - 2 - -1.03586 Ha
40 - 2 - -0.85218 Ha
41 - 2 - -0.83448 Ha
42 - 2 - -0.81731 Ha
43 - 2 - -0.8108 Ha
44 - 2 - -0.78978 Ha
45 - 2 - -0.78253 Ha
46 - 2 - -0.75915 Ha
47 - 2 - -0.74645 Ha
48 - 2 - -0.72746 Ha
49 - 2 - -0.72633 Ha
50 - 2 - -0.72313 Ha
51 - 2 - -0.72209 Ha
52 - 2 - -0.72025 Ha
53 - 2 - -0.70771 Ha
54 - 2 - -0.69574 Ha
55 - 2 - -0.68949 Ha
56 - 2 - -0.63276 Ha
57 - 2 - -0.6302 Ha
58 - 2 - -0.62012 Ha
59 - 2 - -0.60117 Ha
60 - 2 - -0.59639 Ha
61 - 2 - -0.5922 Ha
62 - 2 - -0.58995 Ha
63 - 2 - -0.58547 Ha
64 - 2 - -0.56734 Ha
65 - 2 - -0.54927 Ha
66 - 2 - -0.54755 Ha
67 - 2 - -0.53901 Ha
68 - 2 - -0.51155 Ha
69 - 2 - -0.49858 Ha
70 - 2 - -0.49246 Ha
71 - 2 - -0.49004 Ha
72 - 2 - -0.47407 Ha
73 - 2 - -0.46553 Ha
74 - 2 - -0.46465 Ha
75 - 2 - -0.46137 Ha
76 - 2 - -0.45754 Ha
77 - 2 - -0.45108 Ha
78 - 2 - -0.44692 Ha
79 - 2 - -0.43702 Ha
80 - 2 - -0.43498 Ha
81 - 2 - -0.43085 Ha
82 - 2 - -0.4272 Ha
83 - 2 - -0.42684 Ha
84 - 2 - -0.42479 Ha
85 - 2 - -0.42332 Ha
86 - 2 - -0.41677 Ha
87 - 2 - -0.40779 Ha
88 - 2 - -0.40725 Ha
89 - 2 - -0.40485 Ha
90 - 2 - -0.402 Ha
91 - 2 - -0.39865 Ha
92 - 2 - -0.39363 Ha
93 - 2 - -0.38439 Ha
94 - 2 - -0.37921 Ha
95 - 2 - -0.3752 Ha
96 - 2 - -0.37393 Ha
97 - 2 - -0.36684 Ha
98 - 2 - -0.36532 Ha
99 - 2 - -0.36363 Ha
100 - 2 - -0.36251 Ha
101 - 2 - -0.36072 Ha
102 - 2 - -0.35743 Ha
103 - 2 - -0.35243 Ha
104 - 2 - -0.35193 Ha
105 - 2 - -0.34947 Ha
106 - 2 - -0.34625 Ha
107 - 2 - -0.33599 Ha
108 - 2 - -0.33141 Ha
109 - 2 - -0.3309 Ha
110 - 2 - -0.33027 Ha
111 - 2 - -0.32403 Ha
112 - 2 - -0.32315 Ha
113 - 2 - -0.31245 Ha
114 - 2 - -0.30764 Ha
115 - 2 - -0.30361 Ha
116 - 2 - -0.29133 Ha
117 - 2 - -0.29076 Ha
118 - 2 - -0.28652 Ha
119 - 2 - -0.28599 Ha
120 - 2 - -0.28019 Ha
121 - 2 - -0.27264 Ha
122 - 2 - -0.26737 Ha
123 - 2 - -0.23894 Ha
124 - 2 - -0.23377 Ha
125 - 2 - -0.22363 Ha
126 - 2 - -0.20991 Ha
127 - 2 - -0.19123 Ha
128 - 0 - -0.00226 Ha
129 - 0 - 0.00245 Ha
130 - 0 - 0.01214 Ha
131 - 0 - 0.0193 Ha
132 - 0 - 0.06659 Ha
133 - 0 - 0.07219 Ha
134 - 0 - 0.07999 Ha
135 - 0 - 0.08509 Ha
136 - 0 - 0.09458 Ha
137 - 0 - 0.09542 Ha
138 - 0 - 0.10107 Ha
139 - 0 - 0.10414 Ha
140 - 0 - 0.11127 Ha
141 - 0 - 0.11167 Ha
142 - 0 - 0.11975 Ha
143 - 0 - 0.12705 Ha
144 - 0 - 0.13191 Ha
145 - 0 - 0.1363 Ha
146 - 0 - 0.13929 Ha
147 - 0 - 0.1432 Ha
148 - 0 - 0.14392 Ha
149 - 0 - 0.14619 Ha
150 - 0 - 0.15168 Ha
151 - 0 - 0.15399 Ha
152 - 0 - 0.15679 Ha
153 - 0 - 0.15935 Ha
154 - 0 - 0.16094 Ha
155 - 0 - 0.16463 Ha
156 - 0 - 0.1665 Ha
157 - 0 - 0.16931 Ha
158 - 0 - 0.17228 Ha
159 - 0 - 0.17338 Ha
160 - 0 - 0.17768 Ha
161 - 0 - 0.17868 Ha
162 - 0 - 0.17941 Ha
163 - 0 - 0.18099 Ha
164 - 0 - 0.18511 Ha
165 - 0 - 0.18704 Ha
166 - 0 - 0.18861 Ha
167 - 0 - 0.19169 Ha
168 - 0 - 0.19281 Ha
169 - 0 - 0.19603 Ha
170 - 0 - 0.19744 Ha
171 - 0 - 0.20389 Ha
172 - 0 - 0.20443 Ha
173 - 0 - 0.21058 Ha
174 - 0 - 0.21222 Ha
175 - 0 - 0.21548 Ha
176 - 0 - 0.21904 Ha
177 - 0 - 0.22307 Ha
178 - 0 - 0.22779 Ha
179 - 0 - 0.23014 Ha
180 - 0 - 0.23102 Ha
181 - 0 - 0.23568 Ha
182 - 0 - 0.23909 Ha
183 - 0 - 0.24905 Ha
184 - 0 - 0.25307 Ha
185 - 0 - 0.25509 Ha
186 - 0 - 0.25656 Ha
187 - 0 - 0.26009 Ha
188 - 0 - 0.26504 Ha
189 - 0 - 0.26956 Ha
190 - 0 - 0.27227 Ha
191 - 0 - 0.27633 Ha
192 - 0 - 0.28183 Ha
193 - 0 - 0.28457 Ha
194 - 0 - 0.2908 Ha
195 - 0 - 0.29571 Ha
196 - 0 - 0.29661 Ha
197 - 0 - 0.30049 Ha
198 - 0 - 0.30483 Ha
199 - 0 - 0.30747 Ha
200 - 0 - 0.31008 Ha
201 - 0 - 0.31592 Ha
202 - 0 - 0.3247 Ha
203 - 0 - 0.3353 Ha
204 - 0 - 0.3528 Ha
205 - 0 - 0.37531 Ha
206 - 0 - 0.38123 Ha
207 - 0 - 0.39195 Ha
208 - 0 - 0.40212 Ha
209 - 0 - 0.40878 Ha
210 - 0 - 0.43766 Ha
211 - 0 - 0.45392 Ha
212 - 0 - 0.47015 Ha
213 - 0 - 0.47952 Ha
214 - 0 - 0.48193 Ha
215 - 0 - 0.48656 Ha
216 - 0 - 0.49692 Ha
217 - 0 - 0.50415 Ha
218 - 0 - 0.50597 Ha
219 - 0 - 0.51194 Ha
220 - 0 - 0.52148 Ha
221 - 0 - 0.52619 Ha
222 - 0 - 0.52647 Ha
223 - 0 - 0.53145 Ha
224 - 0 - 0.53344 Ha
225 - 0 - 0.53637 Ha
226 - 0 - 0.54354 Ha
227 - 0 - 0.54989 Ha
228 - 0 - 0.55263 Ha
229 - 0 - 0.55467 Ha
230 - 0 - 0.55853 Ha
231 - 0 - 0.5608 Ha
232 - 0 - 0.56365 Ha
233 - 0 - 0.57314 Ha
234 - 0 - 0.57755 Ha
235 - 0 - 0.57965 Ha
236 - 0 - 0.58065 Ha
237 - 0 - 0.58597 Ha
238 - 0 - 0.59386 Ha
239 - 0 - 0.59826 Ha
240 - 0 - 0.60354 Ha
241 - 0 - 0.60714 Ha
242 - 0 - 0.61106 Ha
243 - 0 - 0.61371 Ha
244 - 0 - 0.61676 Ha
245 - 0 - 0.61909 Ha
246 - 0 - 0.62156 Ha
247 - 0 - 0.6263 Ha
248 - 0 - 0.63043 Ha
249 - 0 - 0.63385 Ha
250 - 0 - 0.63932 Ha
251 - 0 - 0.64623 Ha
252 - 0 - 0.65091 Ha
253 - 0 - 0.65187 Ha
254 - 0 - 0.65373 Ha
255 - 0 - 0.66233 Ha
256 - 0 - 0.66381 Ha
257 - 0 - 0.6674 Ha
258 - 0 - 0.6726 Ha
259 - 0 - 0.67705 Ha
260 - 0 - 0.69345 Ha
261 - 0 - 0.69868 Ha
262 - 0 - 0.7059 Ha
263 - 0 - 0.7105 Ha
264 - 0 - 0.71469 Ha
265 - 0 - 0.71777 Ha
266 - 0 - 0.72025 Ha
267 - 0 - 0.7272 Ha
268 - 0 - 0.72808 Ha
269 - 0 - 0.73417 Ha
270 - 0 - 0.73906 Ha
271 - 0 - 0.74975 Ha
272 - 0 - 0.75749 Ha
273 - 0 - 0.76266 Ha
274 - 0 - 0.76627 Ha
275 - 0 - 0.77092 Ha
276 - 0 - 0.77741 Ha
277 - 0 - 0.7788 Ha
278 - 0 - 0.78667 Ha
279 - 0 - 0.79995 Ha
280 - 0 - 0.80373 Ha
281 - 0 - 0.8085 Ha
282 - 0 - 0.81368 Ha
283 - 0 - 0.82038 Ha
284 - 0 - 0.82402 Ha
285 - 0 - 0.82769 Ha
286 - 0 - 0.83437 Ha
287 - 0 - 0.83802 Ha
288 - 0 - 0.83989 Ha
289 - 0 - 0.84707 Ha
290 - 0 - 0.85129 Ha
291 - 0 - 0.8554 Ha
292 - 0 - 0.85885 Ha
293 - 0 - 0.86126 Ha
294 - 0 - 0.87215 Ha
295 - 0 - 0.87452 Ha
296 - 0 - 0.88446 Ha
297 - 0 - 0.88582 Ha
298 - 0 - 0.88877 Ha
299 - 0 - 0.89361 Ha
300 - 0 - 0.89668 Ha
301 - 0 - 0.8982 Ha
302 - 0 - 0.90283 Ha
303 - 0 - 0.90485 Ha
304 - 0 - 0.90628 Ha
305 - 0 - 0.91013 Ha
306 - 0 - 0.91317 Ha
307 - 0 - 0.91425 Ha
308 - 0 - 0.91759 Ha
309 - 0 - 0.91953 Ha
310 - 0 - 0.92491 Ha
311 - 0 - 0.92773 Ha
312 - 0 - 0.93391 Ha
313 - 0 - 0.93723 Ha
314 - 0 - 0.94051 Ha
315 - 0 - 0.94393 Ha
316 - 0 - 0.94453 Ha
317 - 0 - 0.94925 Ha
318 - 0 - 0.95168 Ha
319 - 0 - 0.95441 Ha
320 - 0 - 0.95845 Ha
321 - 0 - 0.96206 Ha
322 - 0 - 0.96581 Ha
323 - 0 - 0.97117 Ha
324 - 0 - 0.97653 Ha
325 - 0 - 0.97934 Ha
326 - 0 - 0.98046 Ha
327 - 0 - 0.98816 Ha
328 - 0 - 0.99451 Ha
329 - 0 - 0.99994 Ha
330 - 0 - 1.00461 Ha
331 - 0 - 1.00648 Ha
332 - 0 - 1.01457 Ha
333 - 0 - 1.01883 Ha
334 - 0 - 1.02429 Ha
335 - 0 - 1.02615 Ha
336 - 0 - 1.0349 Ha
337 - 0 - 1.04044 Ha
338 - 0 - 1.0431 Ha
339 - 0 - 1.05406 Ha
340 - 0 - 1.06067 Ha
341 - 0 - 1.06356 Ha
342 - 0 - 1.06667 Ha
343 - 0 - 1.08215 Ha
344 - 0 - 1.09162 Ha
345 - 0 - 1.10392 Ha
346 - 0 - 1.11266 Ha
347 - 0 - 1.12219 Ha
348 - 0 - 1.12694 Ha
349 - 0 - 1.14359 Ha
350 - 0 - 1.14566 Ha
351 - 0 - 1.15082 Ha
352 - 0 - 1.15615 Ha
353 - 0 - 1.17546 Ha
354 - 0 - 1.18228 Ha
355 - 0 - 1.1919 Ha
356 - 0 - 1.19694 Ha
357 - 0 - 1.21401 Ha
358 - 0 - 1.2235 Ha
359 - 0 - 1.22457 Ha
360 - 0 - 1.2328 Ha
361 - 0 - 1.24341 Ha
362 - 0 - 1.24769 Ha
363 - 0 - 1.25224 Ha
364 - 0 - 1.26857 Ha
365 - 0 - 1.27503 Ha
366 - 0 - 1.28044 Ha
367 - 0 - 1.29953 Ha
368 - 0 - 1.31731 Ha
369 - 0 - 1.33123 Ha
370 - 0 - 1.3439 Ha
371 - 0 - 1.35341 Ha
372 - 0 - 1.36476 Ha
373 - 0 - 1.37127 Ha
374 - 0 - 1.3883 Ha
375 - 0 - 1.39895 Ha
376 - 0 - 1.40441 Ha
377 - 0 - 1.41048 Ha
378 - 0 - 1.42299 Ha
379 - 0 - 1.42516 Ha
380 - 0 - 1.43869 Ha
381 - 0 - 1.44554 Ha
382 - 0 - 1.44858 Ha
383 - 0 - 1.45462 Ha
384 - 0 - 1.46976 Ha
385 - 0 - 1.47762 Ha
386 - 0 - 1.48194 Ha
387 - 0 - 1.48976 Ha
388 - 0 - 1.50028 Ha
389 - 0 - 1.50327 Ha
390 - 0 - 1.51078 Ha
391 - 0 - 1.51472 Ha
392 - 0 - 1.52965 Ha
393 - 0 - 1.53683 Ha
394 - 0 - 1.54327 Ha
395 - 0 - 1.57217 Ha
396 - 0 - 1.58535 Ha
397 - 0 - 1.60368 Ha
398 - 0 - 1.60612 Ha
399 - 0 - 1.62079 Ha
400 - 0 - 1.63112 Ha
401 - 0 - 1.64661 Ha
402 - 0 - 1.66104 Ha
403 - 0 - 1.69353 Ha
404 - 0 - 1.69548 Ha
405 - 0 - 1.72271 Ha
406 - 0 - 1.7272 Ha
407 - 0 - 1.73479 Ha
408 - 0 - 1.74106 Ha
409 - 0 - 1.74611 Ha
410 - 0 - 1.75111 Ha
411 - 0 - 1.75798 Ha
412 - 0 - 1.76096 Ha
413 - 0 - 1.76985 Ha
414 - 0 - 1.77422 Ha
415 - 0 - 1.78117 Ha
416 - 0 - 1.78751 Ha
417 - 0 - 1.79182 Ha
418 - 0 - 1.80489 Ha
419 - 0 - 1.80954 Ha
420 - 0 - 1.81309 Ha
421 - 0 - 1.8247 Ha
422 - 0 - 1.83413 Ha
423 - 0 - 1.84677 Ha
424 - 0 - 1.85374 Ha
425 - 0 - 1.86344 Ha
426 - 0 - 1.87573 Ha
427 - 0 - 1.89071 Ha
428 - 0 - 1.90006 Ha
429 - 0 - 1.90156 Ha
430 - 0 - 1.90419 Ha
431 - 0 - 1.91068 Ha
432 - 0 - 1.91421 Ha
433 - 0 - 1.91468 Ha
434 - 0 - 1.92794 Ha
435 - 0 - 1.93441 Ha
436 - 0 - 1.93592 Ha
437 - 0 - 1.94008 Ha
438 - 0 - 1.9434 Ha
439 - 0 - 1.95282 Ha
440 - 0 - 1.95731 Ha
441 - 0 - 1.96632 Ha
442 - 0 - 1.96651 Ha
443 - 0 - 1.96906 Ha
444 - 0 - 1.99349 Ha
445 - 0 - 2.00016 Ha
446 - 0 - 2.00856 Ha
447 - 0 - 2.0131 Ha
448 - 0 - 2.01576 Ha
449 - 0 - 2.01785 Ha
450 - 0 - 2.02398 Ha
451 - 0 - 2.02654 Ha
452 - 0 - 2.03124 Ha
453 - 0 - 2.03897 Ha
454 - 0 - 2.04251 Ha
455 - 0 - 2.05475 Ha
456 - 0 - 2.06741 Ha
457 - 0 - 2.08076 Ha
458 - 0 - 2.09043 Ha
459 - 0 - 2.09548 Ha
460 - 0 - 2.10321 Ha
461 - 0 - 2.11217 Ha
462 - 0 - 2.12199 Ha
463 - 0 - 2.13043 Ha
464 - 0 - 2.13884 Ha
465 - 0 - 2.13913 Ha
466 - 0 - 2.15192 Ha
467 - 0 - 2.1558 Ha
468 - 0 - 2.16763 Ha
469 - 0 - 2.17152 Ha
470 - 0 - 2.17244 Ha
471 - 0 - 2.17866 Ha
472 - 0 - 2.18489 Ha
473 - 0 - 2.19333 Ha
474 - 0 - 2.20232 Ha
475 - 0 - 2.21542 Ha
476 - 0 - 2.22761 Ha
477 - 0 - 2.24528 Ha
478 - 0 - 2.24878 Ha
479 - 0 - 2.25164 Ha
480 - 0 - 2.25644 Ha
481 - 0 - 2.25994 Ha
482 - 0 - 2.26174 Ha
483 - 0 - 2.27117 Ha
484 - 0 - 2.27317 Ha
485 - 0 - 2.2811 Ha
486 - 0 - 2.28807 Ha
487 - 0 - 2.30186 Ha
488 - 0 - 2.32096 Ha
489 - 0 - 2.32902 Ha
490 - 0 - 2.33713 Ha
491 - 0 - 2.34952 Ha
492 - 0 - 2.35187 Ha
493 - 0 - 2.36887 Ha
494 - 0 - 2.37822 Ha
495 - 0 - 2.38036 Ha
496 - 0 - 2.38423 Ha
497 - 0 - 2.39101 Ha
498 - 0 - 2.39434 Ha
499 - 0 - 2.39608 Ha
500 - 0 - 2.40306 Ha
501 - 0 - 2.40947 Ha
502 - 0 - 2.41092 Ha
503 - 0 - 2.42119 Ha
504 - 0 - 2.42316 Ha
505 - 0 - 2.42671 Ha
506 - 0 - 2.4428 Ha
507 - 0 - 2.45157 Ha
508 - 0 - 2.46881 Ha
509 - 0 - 2.49295 Ha
510 - 0 - 2.50464 Ha
511 - 0 - 2.53365 Ha
512 - 0 - 2.53915 Ha
513 - 0 - 2.55628 Ha
514 - 0 - 2.5711 Ha
515 - 0 - 2.58828 Ha
516 - 0 - 2.59445 Ha
517 - 0 - 2.60052 Ha
518 - 0 - 2.60705 Ha
519 - 0 - 2.61724 Ha
520 - 0 - 2.62276 Ha
521 - 0 - 2.62617 Ha
522 - 0 - 2.63271 Ha
523 - 0 - 2.64539 Ha
524 - 0 - 2.67739 Ha
525 - 0 - 2.67996 Ha
526 - 0 - 2.68707 Ha
527 - 0 - 2.69299 Ha
528 - 0 - 2.70312 Ha
529 - 0 - 2.71679 Ha
530 - 0 - 2.72179 Ha
531 - 0 - 2.72667 Ha
532 - 0 - 2.73639 Ha
533 - 0 - 2.74744 Ha
534 - 0 - 2.75085 Ha
535 - 0 - 2.75609 Ha
536 - 0 - 2.76763 Ha
537 - 0 - 2.79 Ha
538 - 0 - 2.80733 Ha
539 - 0 - 2.81307 Ha
540 - 0 - 2.82829 Ha
541 - 0 - 2.83532 Ha
542 - 0 - 2.84489 Ha
543 - 0 - 2.85569 Ha
544 - 0 - 2.89962 Ha
545 - 0 - 2.94763 Ha
546 - 0 - 3.04674 Ha
547 - 0 - 3.08029 Ha
548 - 0 - 3.09912 Ha
549 - 0 - 3.1199 Ha
550 - 0 - 3.25791 Ha
551 - 0 - 3.37634 Ha
552 - 0 - 3.45312 Ha
553 - 0 - 3.60952 Ha
554 - 0 - 4.1071 Ha
555 - 0 - 4.11368 Ha
556 - 0 - 4.13091 Ha
557 - 0 - 4.14855 Ha
558 - 0 - 4.16006 Ha
559 - 0 - 4.16276 Ha
560 - 0 - 4.17436 Ha
561 - 0 - 4.17588 Ha
562 - 0 - 4.22395 Ha
563 - 0 - 4.24968 Ha
564 - 0 - 4.26531 Ha
565 - 0 - 4.27639 Ha
566 - 0 - 4.28703 Ha
567 - 0 - 4.29948 Ha
568 - 0 - 4.31316 Ha
569 - 0 - 4.32737 Ha
570 - 0 - 4.35996 Ha
571 - 0 - 4.37995 Ha
572 - 0 - 4.42902 Ha
573 - 0 - 4.45014 Ha
574 - 0 - 4.47294 Ha
575 - 0 - 4.54362 Ha
576 - 0 - 4.56184 Ha
577 - 0 - 4.56667 Ha
578 - 0 - 4.57522 Ha
579 - 0 - 4.58564 Ha
580 - 0 - 4.59172 Ha
581 - 0 - 4.61481 Ha
582 - 0 - 4.63858 Ha
583 - 0 - 4.66809 Ha
584 - 0 - 4.79099 Ha
585 - 0 - 4.92788 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.09478  
2 O -0.56112  
3 C 0.34797  
4 C -0.12507  
5 C 0.34171  
6 C -0.31896  
7 C -0.21033  
8 C -0.30756  
9 H 0.23598  
10 H 0.23595  
11 H 0.23176  
12 O -0.55389  
13 C 0.09092  
14 H 0.24038  
15 C -0.70569  
16 H 0.24158  
17 H 0.23496  
18 H 0.23869  
19 C -0.69819  
20 H 0.22299  
21 H 0.24316  
22 H 0.23557  
23 C -0.01765  
24 C -0.31841  
25 C -0.23062  
26 C -0.23464  
27 C -0.22862  
28 C -0.21745  
29 H 0.23435  
30 H 0.23361  
31 H 0.23377  
32 H 0.23077  
33 P 0.86146  
34 C -0.55018  
35 C -0.46266  
36 C -0.45284  
37 C -0.45875  
38 C -0.45391  
39 C -0.45666  
40 H 0.24688  
41 H 0.21956  
42 H 0.22024  
43 H 0.23639  
44 H 0.22274  
45 H 0.23517  
46 H 0.22393  
47 H 0.23528  
48 H 0.22052  
49 H 0.23995  
50 H 0.26272  
51 C -0.54841  
52 C -0.45707  
53 C -0.46055  
54 C -0.45752  
55 C -0.46372  
56 C -0.46097  
57 H 0.22645  
58 H 0.24562  
59 H 0.24407  
60 H 0.23246  
61 H 0.21885  
62 H 0.23482  
63 H 0.23714  
64 H 0.23410  
65 H 0.23148  
66 H 0.22953  
67 H 0.23884  
68 C -0.70786  
69 H 0.24236  
70 H 0.23767  
71 H 0.23512  
72 H 0.23775  
73 C -0.70045  
74 H 0.22129  
75 H 0.23414  
76 H 0.24433  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999124804 - -10.118249582 Hartree
2 C1 Val(2S) 0.959665919 - -0.219718041 Hartree
3 C1 Ryd(3S) 0.001055205 - 1.398475420 Hartree
4 C1 Ryd(4S) 0.000053561 - 4.352027804 Hartree
5 C1 Val(2p) 0.860486877 - -0.053287133 Hartree
6 C1 Ryd(3p) 0.005577003 - 0.674662805 Hartree
7 C1 Val(2p) 0.967890240 - -0.069976042 Hartree
8 C1 Ryd(3p) 0.002967727 - 0.755788360 Hartree
9 C1 Val(2p) 1.098558790 - -0.078853169 Hartree
10 C1 Ryd(3p) 0.003156050 - 0.768632330 Hartree
11 C1 Ryd(3d) 0.001812068 - 2.287403525 Hartree
12 C1 Ryd(3d) 0.001322764 - 2.104324452 Hartree
13 C1 Ryd(3d) 0.001537441 - 2.258065531 Hartree
14 C1 Ryd(3d) 0.001099636 - 2.065103850 Hartree
15 C1 Ryd(3d) 0.000907866 - 2.075835043 Hartree
16 O2 Cor(1S) 1.999725554 - -18.939675686 Hartree
17 O2 Val(2S) 1.580855261 - -0.832180716 Hartree
18 O2 Ryd(3S) 0.000936763 - 2.329355999 Hartree
19 O2 Ryd(4S) 0.000091561 - 3.509870729 Hartree
20 O2 Val(2p) 1.646185867 - -0.287281919 Hartree
21 O2 Ryd(3p) 0.001399777 - 1.268748937 Hartree
22 O2 Val(2p) 1.487640119 - -0.278398865 Hartree
23 O2 Ryd(3p) 0.001356473 - 1.465006056 Hartree
24 O2 Val(2p) 1.835215685 - -0.281256473 Hartree
25 O2 Ryd(3p) 0.002684264 - 1.253610717 Hartree
26 O2 Ryd(3d) 0.001332228 - 2.348858688 Hartree
27 O2 Ryd(3d) 0.001033716 - 2.050053280 Hartree
28 O2 Ryd(3d) 0.000683509 - 2.408263581 Hartree
29 O2 Ryd(3d) 0.001131516 - 2.442333641 Hartree
30 O2 Ryd(3d) 0.000848836 - 2.204519850 Hartree
31 C3 Cor(1S) 1.998697651 - -10.096287811 Hartree
32 C3 Val(2S) 0.821372639 - -0.110699738 Hartree
33 C3 Ryd(3S) 0.001561352 - 1.254122001 Hartree
34 C3 Ryd(4S) 0.000129066 - 4.090735814 Hartree
35 C3 Val(2p) 1.004266740 - -0.076893768 Hartree
36 C3 Ryd(3p) 0.003985026 - 0.840688784 Hartree
37 C3 Val(2p) 0.801643659 - -0.002134150 Hartree
38 C3 Ryd(3p) 0.006973873 - 1.053052376 Hartree
39 C3 Val(2p) 1.002032185 - -0.034378519 Hartree
40 C3 Ryd(3p) 0.005143286 - 0.986808982 Hartree
41 C3 Ryd(3d) 0.001296868 - 2.192339706 Hartree
42 C3 Ryd(3d) 0.000610604 - 2.312100329 Hartree
43 C3 Ryd(3d) 0.001777823 - 2.374401553 Hartree
44 C3 Ryd(3d) 0.001246560 - 2.336465684 Hartree
45 C3 Ryd(3d) 0.001296780 - 2.235851085 Hartree
46 C4 Cor(1S) 1.998847294 - -10.026479093 Hartree
47 C4 Val(2S) 0.874597057 - -0.116461423 Hartree
48 C4 Ryd(3S) 0.001232536 - 1.234557232 Hartree
49 C4 Ryd(4S) 0.000060446 - 4.379317095 Hartree
50 C4 Val(2p) 1.083372893 - -0.075846084 Hartree
51 C4 Ryd(3p) 0.004328332 - 0.912295663 Hartree
52 C4 Val(2p) 1.088610305 - -0.045470619 Hartree
53 C4 Ryd(3p) 0.003933684 - 1.002096250 Hartree
54 C4 Val(2p) 1.062269496 - -0.039212758 Hartree
55 C4 Ryd(3p) 0.004965366 - 1.208327442 Hartree
56 C4 Ryd(3d) 0.000502443 - 2.154705109 Hartree
57 C4 Ryd(3d) 0.000499414 - 2.321870044 Hartree
58 C4 Ryd(3d) 0.000811556 - 2.390761871 Hartree
59 C4 Ryd(3d) 0.000484999 - 2.354847479 Hartree
60 C4 Ryd(3d) 0.000552491 - 2.319564879 Hartree
61 C5 Cor(1S) 1.998706435 - -10.101561357 Hartree
62 C5 Val(2S) 0.821285376 - -0.115793151 Hartree
63 C5 Ryd(3S) 0.001490145 - 1.232190356 Hartree
64 C5 Ryd(4S) 0.000128093 - 4.010610631 Hartree
65 C5 Val(2p) 0.932554793 - -0.070501784 Hartree
66 C5 Ryd(3p) 0.003802853 - 0.806968875 Hartree
67 C5 Val(2p) 0.908292208 - -0.021937951 Hartree
68 C5 Ryd(3p) 0.005633392 - 1.049355800 Hartree
69 C5 Val(2p) 0.974399844 - -0.036044555 Hartree
70 C5 Ryd(3p) 0.005701917 - 0.970509285 Hartree
71 C5 Ryd(3d) 0.001438028 - 2.156502974 Hartree
72 C5 Ryd(3d) 0.000859457 - 2.326165732 Hartree
73 C5 Ryd(3d) 0.001554943 - 2.353628606 Hartree
74 C5 Ryd(3d) 0.001038946 - 2.327174998 Hartree
75 C5 Ryd(3d) 0.001404990 - 2.235526791 Hartree
76 C6 Cor(1S) 1.999007086 - -10.028099808 Hartree
77 C6 Val(2S) 0.953240844 - -0.153381702 Hartree
78 C6 Ryd(3S) 0.000669841 - 1.236395501 Hartree
79 C6 Ryd(4S) 0.000053349 - 4.072638281 Hartree
80 C6 Val(2p) 1.083665674 - -0.080536822 Hartree
81 C6 Ryd(3p) 0.001781570 - 0.694489039 Hartree
82 C6 Val(2p) 1.183117739 - -0.048339157 Hartree
83 C6 Ryd(3p) 0.003973157 - 1.140922173 Hartree
84 C6 Val(2p) 1.087117179 - -0.047671012 Hartree
85 C6 Ryd(3p) 0.003663524 - 0.835791323 Hartree
86 C6 Ryd(3d) 0.000397074 - 2.052130605 Hartree
87 C6 Ryd(3d) 0.000446432 - 2.300014375 Hartree
88 C6 Ryd(3d) 0.000581741 - 2.320058928 Hartree
89 C6 Ryd(3d) 0.000654750 - 2.181262540 Hartree
90 C6 Ryd(3d) 0.000593488 - 2.191599372 Hartree
91 C7 Cor(1S) 1.999103055 - -10.037733255 Hartree
92 C7 Val(2S) 0.953627145 - -0.155035568 Hartree
93 C7 Ryd(3S) 0.000613457 - 1.344111150 Hartree
94 C7 Ryd(4S) 0.000040845 - 3.912180300 Hartree
95 C7 Val(2p) 1.034018263 - -0.078089828 Hartree
96 C7 Ryd(3p) 0.001719999 - 0.737377452 Hartree
97 C7 Val(2p) 1.060942788 - -0.025739604 Hartree
98 C7 Ryd(3p) 0.004479308 - 0.721466363 Hartree
99 C7 Val(2p) 1.148583094 - -0.055193711 Hartree
100 C7 Ryd(3p) 0.004294069 - 1.041856019 Hartree
101 C7 Ryd(3d) 0.000628776 - 2.125199622 Hartree
102 C7 Ryd(3d) 0.000552958 - 2.108902577 Hartree
103 C7 Ryd(3d) 0.000637882 - 2.289815351 Hartree
104 C7 Ryd(3d) 0.000495341 - 2.291091765 Hartree
105 C7 Ryd(3d) 0.000595528 - 2.069144561 Hartree
106 C8 Cor(1S) 1.998990602 - -10.024588593 Hartree
107 C8 Val(2S) 0.956479849 - -0.151031227 Hartree
108 C8 Ryd(3S) 0.000712394 - 1.215510347 Hartree
109 C8 Ryd(4S) 0.000056967 - 4.107662587 Hartree
110 C8 Val(2p) 1.097268470 - -0.081005040 Hartree
111 C8 Ryd(3p) 0.001948807 - 0.752706530 Hartree
112 C8 Val(2p) 1.145263660 - -0.039050918 Hartree
113 C8 Ryd(3p) 0.004117217 - 1.028190495 Hartree
114 C8 Val(2p) 1.096344462 - -0.044805930 Hartree
115 C8 Ryd(3p) 0.003703487 - 0.864701144 Hartree
116 C8 Ryd(3d) 0.000545500 - 2.024965527 Hartree
117 C8 Ryd(3d) 0.000499555 - 2.258944900 Hartree
118 C8 Ryd(3d) 0.000587665 - 2.343480070 Hartree
119 C8 Ryd(3d) 0.000473993 - 2.240722484 Hartree
120 C8 Ryd(3d) 0.000572010 - 2.191128287 Hartree
121 H9 Val(1S) 0.763026820 - 0.105479452 Hartree
122 H9 Ryd(2S) 0.000997346 - 0.693987158 Hartree
123 H10 Val(1S) 0.763211742 - 0.099913606 Hartree
124 H10 Ryd(2S) 0.000833617 - 0.572607854 Hartree
125 H11 Val(1S) 0.767316446 - 0.100325312 Hartree
126 H11 Ryd(2S) 0.000922452 - 0.723928318 Hartree
127 O12 Cor(1S) 1.999725136 - -18.949835209 Hartree
128 O12 Val(2S) 1.578699671 - -0.840455205 Hartree
129 O12 Ryd(3S) 0.001047994 - 2.331489614 Hartree
130 O12 Ryd(4S) 0.000083231 - 3.537238299 Hartree
131 O12 Val(2p) 1.751402994 - -0.298813071 Hartree
132 O12 Ryd(3p) 0.002059517 - 1.242688823 Hartree
133 O12 Val(2p) 1.414722247 - -0.284379116 Hartree
134 O12 Ryd(3p) 0.000802074 - 1.553873007 Hartree
135 O12 Val(2p) 1.797876349 - -0.294706030 Hartree
136 O12 Ryd(3p) 0.002586812 - 1.253643438 Hartree
137 O12 Ryd(3d) 0.000848167 - 2.379749927 Hartree
138 O12 Ryd(3d) 0.001110841 - 2.195726585 Hartree
139 O12 Ryd(3d) 0.000717461 - 2.320877386 Hartree
140 O12 Ryd(3d) 0.001126806 - 2.330004576 Hartree
141 O12 Ryd(3d) 0.001078972 - 2.145757591 Hartree
142 C13 Cor(1S) 1.999135399 - -10.125055619 Hartree
143 C13 Val(2S) 0.958267262 - -0.225927188 Hartree
144 C13 Ryd(3S) 0.001067780 - 1.394539707 Hartree
145 C13 Ryd(4S) 0.000053580 - 4.352027069 Hartree
146 C13 Val(2p) 1.065476053 - -0.081776303 Hartree
147 C13 Ryd(3p) 0.004029046 - 0.722419212 Hartree
148 C13 Val(2p) 0.721768935 - -0.051166590 Hartree
149 C13 Ryd(3p) 0.004114983 - 0.683537973 Hartree
150 C13 Val(2p) 1.144911781 - -0.089736414 Hartree
151 C13 Ryd(3p) 0.003619950 - 0.798759618 Hartree
152 C13 Ryd(3d) 0.001309366 - 2.096964986 Hartree
153 C13 Ryd(3d) 0.000984994 - 2.137405280 Hartree
154 C13 Ryd(3d) 0.001473680 - 2.095311822 Hartree
155 C13 Ryd(3d) 0.001750951 - 2.287377350 Hartree
156 C13 Ryd(3d) 0.001116214 - 2.147003434 Hartree
157 H14 Val(1S) 0.757739172 - 0.097069474 Hartree
158 H14 Ryd(2S) 0.001880352 - 0.624322224 Hartree
159 C15 Cor(1S) 1.999398610 - -10.049729782 Hartree
160 C15 Val(2S) 1.106881189 - -0.263791177 Hartree
161 C15 Ryd(3S) 0.000354467 - 1.285729300 Hartree
162 C15 Ryd(4S) 0.000014442 - 4.232546950 Hartree
163 C15 Val(2p) 1.102684427 - -0.080777689 Hartree
164 C15 Ryd(3p) 0.001198974 - 0.553838055 Hartree
165 C15 Val(2p) 1.240542750 - -0.087669300 Hartree
166 C15 Ryd(3p) 0.000983805 - 0.717933956 Hartree
167 C15 Val(2p) 1.248838368 - -0.087308430 Hartree
168 C15 Ryd(3p) 0.001528090 - 0.674371776 Hartree
169 C15 Ryd(3d) 0.000279125 - 1.920914628 Hartree
170 C15 Ryd(3d) 0.000893959 - 2.081185165 Hartree
171 C15 Ryd(3d) 0.000542467 - 2.024253728 Hartree
172 C15 Ryd(3d) 0.000928287 - 2.240286352 Hartree
173 C15 Ryd(3d) 0.000617771 - 2.064744924 Hartree
174 H16 Val(1S) 0.757215779 - 0.089815843 Hartree
175 H16 Ryd(2S) 0.001203590 - 0.683911521 Hartree
176 H17 Val(1S) 0.763909234 - 0.087340450 Hartree
177 H17 Ryd(2S) 0.001128699 - 0.714084929 Hartree
178 H18 Val(1S) 0.760533799 - 0.078671761 Hartree
179 H18 Ryd(2S) 0.000781045 - 0.652367226 Hartree
180 C19 Cor(1S) 1.999395689 - -10.050117805 Hartree
181 C19 Val(2S) 1.108654726 - -0.263201584 Hartree
182 C19 Ryd(3S) 0.000429906 - 1.275619341 Hartree
183 C19 Ryd(4S) 0.000014265 - 4.240866352 Hartree
184 C19 Val(2p) 1.226727822 - -0.086449666 Hartree
185 C19 Ryd(3p) 0.001796267 - 0.670850132 Hartree
186 C19 Val(2p) 1.200494948 - -0.086473592 Hartree
187 C19 Ryd(3p) 0.001252073 - 0.651949896 Hartree
188 C19 Val(2p) 1.155029440 - -0.080513089 Hartree
189 C19 Ryd(3p) 0.001116858 - 0.590152141 Hartree
190 C19 Ryd(3d) 0.000269397 - 1.935449022 Hartree
191 C19 Ryd(3d) 0.000721604 - 2.086207151 Hartree
192 C19 Ryd(3d) 0.000369320 - 2.028457952 Hartree
193 C19 Ryd(3d) 0.001078709 - 2.168843010 Hartree
194 C19 Ryd(3d) 0.000841960 - 2.101212798 Hartree
195 H20 Val(1S) 0.776047853 - 0.082021519 Hartree
196 H20 Ryd(2S) 0.000958234 - 0.733010654 Hartree
197 H21 Val(1S) 0.755433065 - 0.093584122 Hartree
198 H21 Ryd(2S) 0.001403011 - 0.739063604 Hartree
199 H22 Val(1S) 0.763476091 - 0.076592446 Hartree
200 H22 Ryd(2S) 0.000953091 - 0.651544325 Hartree
201 C23 Cor(1S) 1.998940323 - -10.033338127 Hartree
202 C23 Val(2S) 0.863197002 - -0.110088598 Hartree
203 C23 Ryd(3S) 0.001417454 - 1.139772132 Hartree
204 C23 Ryd(4S) 0.000062805 - 4.383886526 Hartree
205 C23 Val(2p) 1.075760763 - -0.042977259 Hartree
206 C23 Ryd(3p) 0.003727040 - 0.965695480 Hartree
207 C23 Val(2p) 0.997658000 - -0.072375103 Hartree
208 C23 Ryd(3p) 0.004722173 - 0.844219838 Hartree
209 C23 Val(2p) 1.061456911 - -0.026494146 Hartree
210 C23 Ryd(3p) 0.007712436 - 1.165284344 Hartree
211 C23 Ryd(3d) 0.000469663 - 2.225976127 Hartree
212 C23 Ryd(3d) 0.000809973 - 2.451940504 Hartree
213 C23 Ryd(3d) 0.000490203 - 2.176231027 Hartree
214 C23 Ryd(3d) 0.000501051 - 2.227656695 Hartree
215 C23 Ryd(3d) 0.000721555 - 2.470271540 Hartree
216 C24 Cor(1S) 1.998868429 - -10.034007368 Hartree
217 C24 Val(2S) 0.969173722 - -0.178653539 Hartree
218 C24 Ryd(3S) 0.002851901 - 1.194338669 Hartree
219 C24 Ryd(4S) 0.000046965 - 4.349165150 Hartree
220 C24 Val(2p) 1.117777549 - -0.071801427 Hartree
221 C24 Ryd(3p) 0.006919571 - 0.964086744 Hartree
222 C24 Val(2p) 1.032588004 - -0.089715640 Hartree
223 C24 Ryd(3p) 0.001884855 - 0.823289041 Hartree
224 C24 Val(2p) 1.176629396 - -0.093238711 Hartree
225 C24 Ryd(3p) 0.008583530 - 1.086014971 Hartree
226 C24 Ryd(3d) 0.000484254 - 2.187946572 Hartree
227 C24 Ryd(3d) 0.000759195 - 2.273296970 Hartree
228 C24 Ryd(3d) 0.000499631 - 1.973583637 Hartree
229 C24 Ryd(3d) 0.000495617 - 2.182644270 Hartree
230 C24 Ryd(3d) 0.000850593 - 2.423657230 Hartree
231 C25 Cor(1S) 1.999014695 - -10.027639724 Hartree
232 C25 Val(2S) 0.947582002 - -0.148439147 Hartree
233 C25 Ryd(3S) 0.001091372 - 1.138429357 Hartree
234 C25 Ryd(4S) 0.000055756 - 4.208496820 Hartree
235 C25 Val(2p) 1.162919808 - -0.051268188 Hartree
236 C25 Ryd(3p) 0.005297641 - 1.082596827 Hartree
237 C25 Val(2p) 1.029720866 - -0.083528551 Hartree
238 C25 Ryd(3p) 0.001532049 - 0.772879607 Hartree
239 C25 Val(2p) 1.076088951 - -0.027028572 Hartree
240 C25 Ryd(3p) 0.004531489 - 0.792873659 Hartree
241 C25 Ryd(3d) 0.000514762 - 2.037934171 Hartree
242 C25 Ryd(3d) 0.000626461 - 2.395823835 Hartree
243 C25 Ryd(3d) 0.000536190 - 2.053560983 Hartree
244 C25 Ryd(3d) 0.000478682 - 2.017723698 Hartree
245 C25 Ryd(3d) 0.000628464 - 2.477576231 Hartree
246 C26 Cor(1S) 1.999073246 - -10.031967355 Hartree
247 C26 Val(2S) 0.958192753 - -0.154764276 Hartree
248 C26 Ryd(3S) 0.000584089 - 1.287189494 Hartree
249 C26 Ryd(4S) 0.000031909 - 3.961663936 Hartree
250 C26 Val(2p) 1.069665558 - -0.035741959 Hartree
251 C26 Ryd(3p) 0.003910379 - 0.747762652 Hartree
252 C26 Val(2p) 1.017937548 - -0.080404708 Hartree
253 C26 Ryd(3p) 0.001302613 - 0.658377025 Hartree
254 C26 Val(2p) 1.175941376 - -0.039124850 Hartree
255 C26 Ryd(3p) 0.005215820 - 1.072343975 Hartree
256 C26 Ryd(3d) 0.000451253 - 2.181214757 Hartree
257 C26 Ryd(3d) 0.000680586 - 2.312962540 Hartree
258 C26 Ryd(3d) 0.000415854 - 1.929578540 Hartree
259 C26 Ryd(3d) 0.000449264 - 2.151615978 Hartree
260 C26 Ryd(3d) 0.000783045 - 2.305592843 Hartree
261 C27 Cor(1S) 1.999076669 - -10.033272700 Hartree
262 C27 Val(2S) 0.958890455 - -0.156092412 Hartree
263 C27 Ryd(3S) 0.000572510 - 1.273220733 Hartree
264 C27 Ryd(4S) 0.000037734 - 3.967179171 Hartree
265 C27 Val(2p) 1.097840525 - -0.041114575 Hartree
266 C27 Ryd(3p) 0.004200600 - 0.837996236 Hartree
267 C27 Val(2p) 1.014777448 - -0.081685529 Hartree
268 C27 Ryd(3p) 0.001403832 - 0.668817349 Hartree
269 C27 Val(2p) 1.144155787 - -0.034078633 Hartree
270 C27 Ryd(3p) 0.004882188 - 0.966618659 Hartree
271 C27 Ryd(3d) 0.000442879 - 2.140894050 Hartree
272 C27 Ryd(3d) 0.000806040 - 2.302619980 Hartree
273 C27 Ryd(3d) 0.000477073 - 1.955617086 Hartree
274 C27 Ryd(3d) 0.000446686 - 2.109545195 Hartree
275 C27 Ryd(3d) 0.000612407 - 2.362537669 Hartree
276 C28 Cor(1S) 1.998998691 - -10.028085271 Hartree
277 C28 Val(2S) 0.949940920 - -0.145303753 Hartree
278 C28 Ryd(3S) 0.000811015 - 1.155030197 Hartree
279 C28 Ryd(4S) 0.000051654 - 4.134985107 Hartree
280 C28 Val(2p) 1.162148478 - -0.050652563 Hartree
281 C28 Ryd(3p) 0.004583212 - 1.071217465 Hartree
282 C28 Val(2p) 1.031075784 - -0.082358897 Hartree
283 C28 Ryd(3p) 0.001492481 - 0.738860054 Hartree
284 C28 Val(2p) 1.062007606 - -0.021097808 Hartree
285 C28 Ryd(3p) 0.003531608 - 0.787049375 Hartree
286 C28 Ryd(3d) 0.000491251 - 2.090123696 Hartree
287 C28 Ryd(3d) 0.000626460 - 2.349979880 Hartree
288 C28 Ryd(3d) 0.000560208 - 2.046587937 Hartree
289 C28 Ryd(3d) 0.000482095 - 2.056535650 Hartree
290 C28 Ryd(3d) 0.000645714 - 2.498408279 Hartree
291 H29 Val(1S) 0.764616580 - 0.101084219 Hartree
292 H29 Ryd(2S) 0.001033874 - 0.624660323 Hartree
293 H30 Val(1S) 0.765487963 - 0.099768071 Hartree
294 H30 Ryd(2S) 0.000906261 - 0.570552270 Hartree
295 H31 Val(1S) 0.765308449 - 0.100986125 Hartree
296 H31 Ryd(2S) 0.000923454 - 0.571665922 Hartree
297 H32 Val(1S) 0.767762621 - 0.107009226 Hartree
298 H32 Ryd(2S) 0.001466758 - 0.711381811 Hartree
299 P33 Cor(1S) 1.999999076 - -76.080790267 Hartree
300 P33 Cor(2S) 1.999051098 - -7.297340996 Hartree
301 P33 Val(3S) 1.429601851 - -0.416256052 Hartree
302 P33 Ryd(4S) 0.003052598 - 1.060274677 Hartree
303 P33 Ryd(5S) 0.000012414 - 3.495288711 Hartree
304 P33 Cor(2p) 1.999855793 - -4.674076846 Hartree
305 P33 Val(3p) 0.835764299 - -0.038637091 Hartree
306 P33 Ryd(4p) 0.003612793 - 0.708767707 Hartree
307 P33 Cor(2p) 1.999838988 - -4.674400620 Hartree
308 P33 Val(3p) 0.686399003 - -0.020077803 Hartree
309 P33 Ryd(4p) 0.003021048 - 0.648646486 Hartree
310 P33 Cor(2p) 1.999863618 - -4.672668515 Hartree
311 P33 Val(3p) 1.150888216 - -0.062302501 Hartree
312 P33 Ryd(4p) 0.004712879 - 0.553577148 Hartree
313 P33 Ryd(3d) 0.007661721 - 1.178696859 Hartree
314 P33 Ryd(3d) 0.004871741 - 1.214540021 Hartree
315 P33 Ryd(3d) 0.003467979 - 0.998330023 Hartree
316 P33 Ryd(3d) 0.002521552 - 1.046052091 Hartree
317 P33 Ryd(3d) 0.004343589 - 1.170160486 Hartree
318 C34 Cor(1S) 1.999207607 - -10.040002498 Hartree
319 C34 Val(2S) 1.054776972 - -0.259725455 Hartree
320 C34 Ryd(3S) 0.002386216 - 1.575560490 Hartree
321 C34 Ryd(4S) 0.000031160 - 4.303987711 Hartree
322 C34 Val(2p) 1.166397431 - -0.090992170 Hartree
323 C34 Ryd(3p) 0.002654390 - 0.903258950 Hartree
324 C34 Val(2p) 1.255024829 - -0.118145445 Hartree
325 C34 Ryd(3p) 0.005761456 - 0.988488818 Hartree
326 C34 Val(2p) 1.056548244 - -0.066964177 Hartree
327 C34 Ryd(3p) 0.003381260 - 0.803359879 Hartree
328 C34 Ryd(3d) 0.001457502 - 2.171302746 Hartree
329 C34 Ryd(3d) 0.000767200 - 2.283833975 Hartree
330 C34 Ryd(3d) 0.000416680 - 1.948927805 Hartree
331 C34 Ryd(3d) 0.000317546 - 2.006639022 Hartree
332 C34 Ryd(3d) 0.001050972 - 2.218539379 Hartree
333 C35 Cor(1S) 1.999278550 - -10.027954221 Hartree
334 C35 Val(2S) 1.024538634 - -0.212664590 Hartree
335 C35 Ryd(3S) 0.001088092 - 1.535165456 Hartree
336 C35 Ryd(4S) 0.000022047 - 4.301831361 Hartree
337 C35 Val(2p) 1.134631725 - -0.057574626 Hartree
338 C35 Ryd(3p) 0.002816551 - 0.782497634 Hartree
339 C35 Val(2p) 1.114615549 - -0.057560994 Hartree
340 C35 Ryd(3p) 0.001973847 - 0.753022287 Hartree
341 C35 Val(2p) 1.176466983 - -0.060824916 Hartree
342 C35 Ryd(3p) 0.003666782 - 0.809734279 Hartree
343 C35 Ryd(3d) 0.001124592 - 2.261792527 Hartree
344 C35 Ryd(3d) 0.000771423 - 2.230852720 Hartree
345 C35 Ryd(3d) 0.000277070 - 1.942419209 Hartree
346 C35 Ryd(3d) 0.000381961 - 2.060727168 Hartree
347 C35 Ryd(3d) 0.001011102 - 2.213528550 Hartree
348 C36 Cor(1S) 1.999327313 - -10.033410770 Hartree
349 C36 Val(2S) 1.032737858 - -0.217605479 Hartree
350 C36 Ryd(3S) 0.000675933 - 1.496926120 Hartree
351 C36 Ryd(4S) 0.000020213 - 4.293180732 Hartree
352 C36 Val(2p) 1.184763375 - -0.061144396 Hartree
353 C36 Ryd(3p) 0.003711132 - 0.843024068 Hartree
354 C36 Val(2p) 1.108941299 - -0.054945324 Hartree
355 C36 Ryd(3p) 0.001457108 - 0.667346090 Hartree
356 C36 Val(2p) 1.115135401 - -0.056526385 Hartree
357 C36 Ryd(3p) 0.002501361 - 0.707430735 Hartree
358 C36 Ryd(3d) 0.001009098 - 2.214300227 Hartree
359 C36 Ryd(3d) 0.001045529 - 2.210465648 Hartree
360 C36 Ryd(3d) 0.000363491 - 1.960926554 Hartree
361 C36 Ryd(3d) 0.000456383 - 2.026671617 Hartree
362 C36 Ryd(3d) 0.000693936 - 2.202701441 Hartree
363 C37 Cor(1S) 1.999326208 - -10.033286345 Hartree
364 C37 Val(2S) 1.033193984 - -0.218710614 Hartree
365 C37 Ryd(3S) 0.000623813 - 1.478388856 Hartree
366 C37 Ryd(4S) 0.000020339 - 4.289993156 Hartree
367 C37 Val(2p) 1.140325333 - -0.058554779 Hartree
368 C37 Ryd(3p) 0.001390499 - 0.657262301 Hartree
369 C37 Val(2p) 1.236229616 - -0.065590427 Hartree
370 C37 Ryd(3p) 0.004289707 - 0.910385494 Hartree
371 C37 Val(2p) 1.038312133 - -0.051266561 Hartree
372 C37 Ryd(3p) 0.001482924 - 0.643062559 Hartree
373 C37 Ryd(3d) 0.001196122 - 2.183337521 Hartree
374 C37 Ryd(3d) 0.000676748 - 2.247329054 Hartree
375 C37 Ryd(3d) 0.000318045 - 1.925986204 Hartree
376 C37 Ryd(3d) 0.000411705 - 2.042998701 Hartree
377 C37 Ryd(3d) 0.000955564 - 2.211476189 Hartree
378 C38 Cor(1S) 1.999325589 - -10.033062434 Hartree
379 C38 Val(2S) 1.032308407 - -0.217215930 Hartree
380 C38 Ryd(3S) 0.000660272 - 1.505109838 Hartree
381 C38 Ryd(4S) 0.000020016 - 4.311121534 Hartree
382 C38 Val(2p) 1.129560666 - -0.057028798 Hartree
383 C38 Ryd(3p) 0.002444032 - 0.748972988 Hartree
384 C38 Val(2p) 1.112407858 - -0.055105429 Hartree
385 C38 Ryd(3p) 0.001423442 - 0.665189948 Hartree
386 C38 Val(2p) 1.168430749 - -0.060302851 Hartree
387 C38 Ryd(3p) 0.003757144 - 0.803743173 Hartree
388 C38 Ryd(3d) 0.001110429 - 2.235919810 Hartree
389 C38 Ryd(3d) 0.000780543 - 2.221697639 Hartree
390 C38 Ryd(3d) 0.000283409 - 1.933084685 Hartree
391 C38 Ryd(3d) 0.000399358 - 2.033225533 Hartree
392 C38 Ryd(3d) 0.001001443 - 2.188963686 Hartree
393 C39 Cor(1S) 1.999292815 - -10.027695364 Hartree
394 C39 Val(2S) 1.026212207 - -0.212095795 Hartree
395 C39 Ryd(3S) 0.000830433 - 1.531824288 Hartree
396 C39 Ryd(4S) 0.000021993 - 4.307033785 Hartree
397 C39 Val(2p) 1.192225271 - -0.059956464 Hartree
398 C39 Ryd(3p) 0.003846020 - 0.871458623 Hartree
399 C39 Val(2p) 1.110178924 - -0.055217071 Hartree
400 C39 Ryd(3p) 0.001938459 - 0.736025824 Hartree
401 C39 Val(2p) 1.116092530 - -0.056883208 Hartree
402 C39 Ryd(3p) 0.002435446 - 0.714388009 Hartree
403 C39 Ryd(3d) 0.001032138 - 2.229519174 Hartree
404 C39 Ryd(3d) 0.001036412 - 2.218701509 Hartree
405 C39 Ryd(3d) 0.000378521 - 1.974844486 Hartree
406 C39 Ryd(3d) 0.000443666 - 2.047215078 Hartree
407 C39 Ryd(3d) 0.000695428 - 2.222338845 Hartree
408 H40 Val(1S) 0.751837836 - 0.120281135 Hartree
409 H40 Ryd(2S) 0.001277848 - 0.699280898 Hartree
410 H41 Val(1S) 0.778721607 - 0.101972475 Hartree
411 H41 Ryd(2S) 0.001721920 - 0.791846713 Hartree
412 H42 Val(1S) 0.777873710 - 0.095716140 Hartree
413 H42 Ryd(2S) 0.001888043 - 0.770304734 Hartree
414 H43 Val(1S) 0.762405399 - 0.106639449 Hartree
415 H43 Ryd(2S) 0.001208028 - 0.662119618 Hartree
416 H44 Val(1S) 0.775398745 - 0.095008054 Hartree
417 H44 Ryd(2S) 0.001860743 - 0.686761047 Hartree
418 H45 Val(1S) 0.763644983 - 0.105613233 Hartree
419 H45 Ryd(2S) 0.001184579 - 0.660610763 Hartree
420 H46 Val(1S) 0.774221007 - 0.097250660 Hartree
421 H46 Ryd(2S) 0.001851906 - 0.688554375 Hartree
422 H47 Val(1S) 0.763450446 - 0.105828445 Hartree
423 H47 Ryd(2S) 0.001273112 - 0.662158351 Hartree
424 H48 Val(1S) 0.777546105 - 0.096945989 Hartree
425 H48 Ryd(2S) 0.001938866 - 0.777035308 Hartree
426 H49 Val(1S) 0.758308713 - 0.114573290 Hartree
427 H49 Ryd(2S) 0.001739494 - 0.774995450 Hartree
428 H50 Val(1S) 0.733908247 - 0.119659145 Hartree
429 H50 Ryd(2S) 0.003372524 - 0.838024219 Hartree
430 C51 Cor(1S) 1.999249432 - -10.043095228 Hartree
431 C51 Val(2S) 1.052692823 - -0.258757483 Hartree
432 C51 Ryd(3S) 0.002627321 - 1.539416917 Hartree
433 C51 Ryd(4S) 0.000021920 - 4.282277173 Hartree
434 C51 Val(2p) 1.146075655 - -0.095443291 Hartree
435 C51 Ryd(3p) 0.003338626 - 0.887659550 Hartree
436 C51 Val(2p) 1.154269538 - -0.108974551 Hartree
437 C51 Ryd(3p) 0.002154499 - 0.860165385 Hartree
438 C51 Val(2p) 1.180720234 - -0.082741309 Hartree
439 C51 Ryd(3p) 0.003307374 - 0.926795799 Hartree
440 C51 Ryd(3d) 0.001031804 - 2.214980305 Hartree
441 C51 Ryd(3d) 0.001073305 - 2.291140938 Hartree
442 C51 Ryd(3d) 0.000729422 - 2.038705944 Hartree
443 C51 Ryd(3d) 0.000446504 - 2.018954938 Hartree
444 C51 Ryd(3d) 0.000667215 - 2.068155929 Hartree
445 C52 Cor(1S) 1.999301019 - -10.031617069 Hartree
446 C52 Val(2S) 1.024314412 - -0.214980367 Hartree
447 C52 Ryd(3S) 0.000767115 - 1.546527315 Hartree
448 C52 Ryd(4S) 0.000020595 - 4.303897142 Hartree
449 C52 Val(2p) 1.138826840 - -0.061269199 Hartree
450 C52 Ryd(3p) 0.001952834 - 0.712736404 Hartree
451 C52 Val(2p) 1.202051605 - -0.064741740 Hartree
452 C52 Ryd(3p) 0.004465431 - 0.895751952 Hartree
453 C52 Val(2p) 1.079050527 - -0.055719949 Hartree
454 C52 Ryd(3p) 0.002690264 - 0.715722876 Hartree
455 C52 Ryd(3d) 0.001178069 - 2.209879293 Hartree
456 C52 Ryd(3d) 0.000864878 - 2.270501883 Hartree
457 C52 Ryd(3d) 0.000735570 - 2.149778229 Hartree
458 C52 Ryd(3d) 0.000272273 - 1.990216277 Hartree
459 C52 Ryd(3d) 0.000576075 - 2.035043274 Hartree
460 C53 Cor(1S) 1.999325555 - -10.027253053 Hartree
461 C53 Val(2S) 1.031288364 - -0.212257312 Hartree
462 C53 Ryd(3S) 0.000681436 - 1.489146795 Hartree
463 C53 Ryd(4S) 0.000021263 - 4.298533812 Hartree
464 C53 Val(2p) 1.183245758 - -0.056227112 Hartree
465 C53 Ryd(3p) 0.003516428 - 0.840975632 Hartree
466 C53 Val(2p) 1.104093828 - -0.050564369 Hartree
467 C53 Ryd(3p) 0.001894742 - 0.708642471 Hartree
468 C53 Val(2p) 1.130957803 - -0.052465014 Hartree
469 C53 Ryd(3p) 0.001981972 - 0.689073329 Hartree
470 C53 Ryd(3d) 0.000886140 - 2.208748999 Hartree
471 C53 Ryd(3d) 0.001108920 - 2.236052155 Hartree
472 C53 Ryd(3d) 0.000764904 - 2.181089836 Hartree
473 C53 Ryd(3d) 0.000454146 - 1.984987128 Hartree
474 C53 Ryd(3d) 0.000328039 - 2.040776939 Hartree
475 C54 Cor(1S) 1.999330875 - -10.028132435 Hartree
476 C54 Val(2S) 1.033236591 - -0.213174804 Hartree
477 C54 Ryd(3S) 0.000636021 - 1.483434871 Hartree
478 C54 Ryd(4S) 0.000020138 - 4.295148311 Hartree
479 C54 Val(2p) 1.119921929 - -0.051462138 Hartree
480 C54 Ryd(3p) 0.002325714 - 0.740945227 Hartree
481 C54 Val(2p) 1.126925768 - -0.052054327 Hartree
482 C54 Ryd(3p) 0.001469595 - 0.662509577 Hartree
483 C54 Val(2p) 1.166482922 - -0.054867589 Hartree
484 C54 Ryd(3p) 0.003605295 - 0.829176579 Hartree
485 C54 Ryd(3d) 0.000997978 - 2.240722640 Hartree
486 C54 Ryd(3d) 0.000882160 - 2.241582626 Hartree
487 C54 Ryd(3d) 0.000830808 - 2.119431199 Hartree
488 C54 Ryd(3d) 0.000331712 - 2.005821177 Hartree
489 C54 Ryd(3d) 0.000520588 - 2.034780135 Hartree
490 C55 Cor(1S) 1.999324679 - -10.023955609 Hartree
491 C55 Val(2S) 1.031925721 - -0.209300411 Hartree
492 C55 Ryd(3S) 0.000713222 - 1.505790835 Hartree
493 C55 Ryd(4S) 0.000022100 - 4.310703394 Hartree
494 C55 Val(2p) 1.144197394 - -0.049683301 Hartree
495 C55 Ryd(3p) 0.001666497 - 0.675565846 Hartree
496 C55 Val(2p) 1.200604788 - -0.054614313 Hartree
497 C55 Ryd(3p) 0.003880483 - 0.874484017 Hartree
498 C55 Val(2p) 1.075773200 - -0.045210052 Hartree
499 C55 Ryd(3p) 0.002077392 - 0.704228231 Hartree
500 C55 Ryd(3d) 0.001054796 - 2.183605806 Hartree
501 C55 Ryd(3d) 0.000858357 - 2.285035297 Hartree
502 C55 Ryd(3d) 0.000728180 - 2.145002973 Hartree
503 C55 Ryd(3d) 0.000362730 - 2.025921813 Hartree
504 C55 Ryd(3d) 0.000530202 - 2.028427104 Hartree
505 C56 Cor(1S) 1.999303617 - -10.027827497 Hartree
506 C56 Val(2S) 1.026360796 - -0.212979850 Hartree
507 C56 Ryd(3S) 0.000784196 - 1.544411309 Hartree
508 C56 Ryd(4S) 0.000021097 - 4.294125949 Hartree
509 C56 Val(2p) 1.188366933 - -0.058971870 Hartree
510 C56 Ryd(3p) 0.004371382 - 0.875053091 Hartree
511 C56 Val(2p) 1.092215741 - -0.055698966 Hartree
512 C56 Ryd(3p) 0.002374478 - 0.735400192 Hartree
513 C56 Val(2p) 1.141180258 - -0.056703689 Hartree
514 C56 Ryd(3p) 0.002384514 - 0.713197144 Hartree
515 C56 Ryd(3d) 0.000922099 - 2.213319990 Hartree
516 C56 Ryd(3d) 0.001169186 - 2.236982122 Hartree
517 C56 Ryd(3d) 0.000702268 - 2.174033230 Hartree
518 C56 Ryd(3d) 0.000451937 - 2.000383000 Hartree
519 C56 Ryd(3d) 0.000364971 - 2.046222242 Hartree
520 H57 Val(1S) 0.771506807 - 0.098864603 Hartree
521 H57 Ryd(2S) 0.002041464 - 0.690403973 Hartree
522 H58 Val(1S) 0.752989678 - 0.122793864 Hartree
523 H58 Ryd(2S) 0.001390064 - 0.759219798 Hartree
524 H59 Val(1S) 0.754047168 - 0.128060337 Hartree
525 H59 Ryd(2S) 0.001878524 - 0.810690190 Hartree
526 H60 Val(1S) 0.766337144 - 0.109152021 Hartree
527 H60 Ryd(2S) 0.001199793 - 0.671995727 Hartree
528 H61 Val(1S) 0.779203240 - 0.097775726 Hartree
529 H61 Ryd(2S) 0.001948207 - 0.689364909 Hartree
530 H62 Val(1S) 0.764002262 - 0.111071400 Hartree
531 H62 Ryd(2S) 0.001179834 - 0.665265661 Hartree
532 H63 Val(1S) 0.761548903 - 0.116532849 Hartree
533 H63 Ryd(2S) 0.001308518 - 0.753503546 Hartree
534 H64 Val(1S) 0.764703957 - 0.108503369 Hartree
535 H64 Ryd(2S) 0.001198158 - 0.667416297 Hartree
536 H65 Val(1S) 0.767149407 - 0.113192356 Hartree
537 H65 Ryd(2S) 0.001368967 - 0.821256326 Hartree
538 H66 Val(1S) 0.768407836 - 0.097664955 Hartree
539 H66 Ryd(2S) 0.002060006 - 0.688130284 Hartree
540 H67 Val(1S) 0.758529868 - 0.110380027 Hartree
541 H67 Ryd(2S) 0.002629095 - 0.810949441 Hartree
542 C68 Cor(1S) 1.999398053 - -10.043544788 Hartree
543 C68 Val(2S) 1.107259876 - -0.258360443 Hartree
544 C68 Ryd(3S) 0.000340152 - 1.315072677 Hartree
545 C68 Ryd(4S) 0.000014432 - 4.246543925 Hartree
546 C68 Val(2p) 1.151343344 - -0.077876669 Hartree
547 C68 Ryd(3p) 0.001155001 - 0.634540219 Hartree
548 C68 Val(2p) 1.211047315 - -0.079854947 Hartree
549 C68 Ryd(3p) 0.001030869 - 0.673379691 Hartree
550 C68 Val(2p) 1.231454167 - -0.081195000 Hartree
551 C68 Ryd(3p) 0.001548403 - 0.679581852 Hartree
552 C68 Ryd(3d) 0.000987660 - 2.238890531 Hartree
553 C68 Ryd(3d) 0.000566316 - 2.048271533 Hartree
554 C68 Ryd(3d) 0.001064655 - 2.195542631 Hartree
555 C68 Ryd(3d) 0.000198941 - 1.895449210 Hartree
556 C68 Ryd(3d) 0.000454159 - 1.983432504 Hartree
557 H69 Val(1S) 0.756257081 - 0.098580255 Hartree
558 H69 Ryd(2S) 0.001380707 - 0.739131158 Hartree
559 H70 Val(1S) 0.761572321 - 0.083625238 Hartree
560 H70 Ryd(2S) 0.000757013 - 0.657459201 Hartree
561 H71 Val(1S) 0.763693395 - 0.090347916 Hartree
562 H71 Ryd(2S) 0.001190103 - 0.714854104 Hartree
563 H72 Val(1S) 0.760337129 - 0.103116879 Hartree
564 H72 Ryd(2S) 0.001913377 - 0.633856393 Hartree
565 C73 Cor(1S) 1.999396897 - -10.044175103 Hartree
566 C73 Val(2S) 1.109675343 - -0.258539249 Hartree
567 C73 Ryd(3S) 0.000450761 - 1.270681876 Hartree
568 C73 Ryd(4S) 0.000014316 - 4.231963347 Hartree
569 C73 Val(2p) 1.240653611 - -0.079835757 Hartree
570 C73 Ryd(3p) 0.001797680 - 0.701312912 Hartree
571 C73 Val(2p) 1.189392266 - -0.081776461 Hartree
572 C73 Ryd(3p) 0.001456527 - 0.647065954 Hartree
573 C73 Val(2p) 1.153177294 - -0.077092792 Hartree
574 C73 Ryd(3p) 0.001156383 - 0.596226007 Hartree
575 C73 Ryd(3d) 0.000985083 - 2.157113855 Hartree
576 C73 Ryd(3d) 0.000767357 - 2.092130210 Hartree
577 C73 Ryd(3d) 0.000856661 - 2.207060217 Hartree
578 C73 Ryd(3d) 0.000239665 - 1.922698736 Hartree
579 C73 Ryd(3d) 0.000434497 - 1.968931159 Hartree
580 H74 Val(1S) 0.777576501 - 0.083191618 Hartree
581 H74 Ryd(2S) 0.001130134 - 0.736431375 Hartree
582 H75 Val(1S) 0.764863391 - 0.080909724 Hartree
583 H75 Ryd(2S) 0.000994241 - 0.655390515 Hartree
584 H76 Val(1S) 0.754343060 - 0.097915301 Hartree
585 H76 Ryd(2S) 0.001324972 - 0.672530771 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(O2) 1s(19.16%)p4.21(80.59%)d0.01(0.25%) 0.648740329 - -0.053697870 Hartree
2 BD(1)O2(C1) 2s(28.91%)p2.46(71.03%)d0.00(0.06%) 1.375636128 - -0.433731407 Hartree
3 BD(1)C1(C68) 1s(28.68%)p2.48(71.27%)d0.00(0.05%) 1.006119583 - -0.110546147 Hartree
4 BD(1)C68(C1) 68s(27.70%)p2.61(72.26%)d0.00(0.04%) 1.005421028 - -0.104304037 Hartree
5 BD(1)C1(H72) 1s(23.52%)p3.25(76.40%)d0.00(0.08%) 1.232810022 - -0.123721278 Hartree
6 BD(1)H72(C1) 72s(100.00%) 0.760324828 - 0.105482138 Hartree
7 BD(1)C1(C73) 1s(28.63%)p2.49(71.32%)d0.00(0.05%) 1.004804264 - -0.109695106 Hartree
8 BD(1)C73(C1) 73s(28.04%)p2.56(71.92%)d0.00(0.04%) 1.010387679 - -0.104966049 Hartree
9 BD(1)O2(C3) 2s(33.18%)p2.01(66.75%)d0.00(0.07%) 1.347061075 - -0.449988218 Hartree
10 BD(1)C3(O2) 3s(24.72%)p3.04(75.07%)d0.01(0.21%) 0.672123267 - -0.022932668 Hartree
11 BD(1)C3(C4) 3s(36.83%)p1.71(63.13%)d0.00(0.04%) 0.979208197 - -0.037271817 Hartree
12 BD(1)C4(C3) 4s(34.31%)p1.91(65.65%)d0.00(0.04%) 1.021195675 - -0.057095927 Hartree
13 BD(1)C3(C8) 3s(38.27%)p1.61(61.69%)d0.00(0.04%) 1.007708644 - -0.054347956 Hartree
14 BD(1)C8(C3) 8s(34.25%)p1.92(65.70%)d0.00(0.04%) 1.000341717 - -0.045294427 Hartree
15 BD(2)C3(C8) 3s(0.03%)p99.99(99.93%)d1.57(0.04%) 0.974719037 - -0.094693247 Hartree
16 BD(2)C8(C3) 8s(0.01%)p99.99(99.95%)d3.06(0.04%) 1.071534707 - -0.094074741 Hartree
17 BD(1)C4(C5) 4s(33.89%)p1.95(66.07%)d0.00(0.04%) 1.013701406 - -0.058269560 Hartree
18 BD(1)C5(C4) 5s(36.67%)p1.73(63.29%)d0.00(0.04%) 0.983398515 - -0.043041239 Hartree
19 BD(2)C4(C5) 4s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.072000839 - -0.086403847 Hartree
20 BD(2)C5(C4) 5s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.980332291 - -0.099654076 Hartree
21 BD(1)C4(C23) 4s(31.77%)p2.15(68.20%)d0.00(0.03%) 1.004168370 - -0.066836480 Hartree
22 BD(1)C23(C4) 23s(30.89%)p2.24(69.07%)d0.00(0.04%) 0.992113820 - -0.068720256 Hartree
23 BD(1)C5(C6) 5s(38.59%)p1.59(61.37%)d0.00(0.04%) 1.009300427 - -0.060065773 Hartree
24 BD(1)C6(C5) 6s(34.09%)p1.93(65.86%)d0.00(0.04%) 0.997864667 - -0.049651209 Hartree
25 BD(1)C5(O12) 5s(24.58%)p3.06(75.21%)d0.01(0.21%) 0.667765402 - -0.026900996 Hartree
26 BD(1)O12(C5) 12s(33.63%)p1.97(66.30%)d0.00(0.06%) 1.352638668 - -0.462726671 Hartree
27 BD(1)C6(C7) 6s(35.78%)p1.79(64.18%)d0.00(0.04%) 1.002411324 - -0.040565689 Hartree
28 BD(1)C7(C6) 7s(35.27%)p1.83(64.69%)d0.00(0.04%) 0.988476847 - -0.038510915 Hartree
29 BD(2)C6(C7) 6s(0.01%)p99.99(99.95%)d2.95(0.04%) 1.086036747 - -0.097962607 Hartree
30 BD(2)C7(C6) 7s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.990324647 - -0.092041926 Hartree
31 BD(1)C6(H11) 6s(30.07%)p2.32(69.88%)d0.00(0.05%) 1.224986296 - -0.124478683 Hartree
32 BD(1)H11(C6) 11s(100.00%) 0.767315151 - 0.101042890 Hartree
33 BD(1)C7(C8) 7s(35.44%)p1.82(64.52%)d0.00(0.04%) 0.992313274 - -0.038577162 Hartree
34 BD(1)C8(C7) 8s(35.60%)p1.81(64.36%)d0.00(0.04%) 0.999008993 - -0.036896085 Hartree
35 BD(1)C7(H10) 7s(29.23%)p2.42(70.71%)d0.00(0.05%) 1.230407783 - -0.126929417 Hartree
36 BD(1)H10(C7) 10s(100.00%) 0.763210422 - 0.100620418 Hartree
37 BD(1)C8(H9) 8s(30.09%)p2.32(69.86%)d0.00(0.05%) 1.228745289 - -0.122286098 Hartree
38 BD(1)H9(C8) 9s(100.00%) 0.763025643 - 0.106163675 Hartree
39 BD(1)O12(C13) 12s(30.19%)p2.31(69.75%)d0.00(0.06%) 1.382178187 - -0.452197471 Hartree
40 BD(1)C13(O12) 13s(19.13%)p4.21(80.61%)d0.01(0.26%) 0.646383302 - -0.058318242 Hartree
41 BD(1)C13(H14) 13s(23.30%)p3.29(76.62%)d0.00(0.08%) 1.234268405 - -0.130241816 Hartree
42 BD(1)H14(C13) 14s(100.00%) 0.757728130 - 0.099311572 Hartree
43 BD(1)C13(C15) 13s(28.81%)p2.47(71.14%)d0.00(0.05%) 1.008425280 - -0.118128551 Hartree
44 BD(1)C15(C13) 15s(27.67%)p2.61(72.29%)d0.00(0.04%) 1.003942924 - -0.109971177 Hartree
45 BD(1)C13(C19) 13s(28.76%)p2.48(71.19%)d0.00(0.05%) 1.007313913 - -0.117388511 Hartree
46 BD(1)C19(C13) 19s(27.93%)p2.58(72.03%)d0.00(0.04%) 1.007472704 - -0.110479252 Hartree
47 BD(1)C15(H16) 15s(24.11%)p3.14(75.83%)d0.00(0.06%) 1.236869515 - -0.130625612 Hartree
48 BD(1)H16(C15) 16s(100.00%) 0.757215006 - 0.090411216 Hartree
49 BD(1)C15(H17) 15s(24.45%)p3.09(75.49%)d0.00(0.06%) 1.235430936 - -0.132423244 Hartree
50 BD(1)H17(C15) 17s(100.00%) 0.763907114 - 0.088313169 Hartree
51 BD(1)C15(H18) 15s(23.74%)p3.21(76.20%)d0.00(0.06%) 1.226446900 - -0.131207002 Hartree
52 BD(1)H18(C15) 18s(100.00%) 0.760533723 - 0.078855520 Hartree
53 BD(1)C19(H20) 19s(24.31%)p3.11(75.63%)d0.00(0.06%) 1.223105540 - -0.130401534 Hartree
54 BD(1)H20(C19) 20s(100.00%) 0.776046819 - 0.082686996 Hartree
55 BD(1)C19(H21) 19s(24.15%)p3.14(75.79%)d0.00(0.06%) 1.238499605 - -0.129293539 Hartree
56 BD(1)H21(C19) 21s(100.00%) 0.755431919 - 0.094321536 Hartree
57 BD(1)C19(H22) 19s(23.59%)p3.24(76.35%)d0.00(0.06%) 1.225571586 - -0.131066279 Hartree
58 BD(1)H22(C19) 22s(100.00%) 0.763475864 - 0.076907822 Hartree
59 BD(1)C23(C24) 23s(35.06%)p1.85(64.91%)d0.00(0.03%) 1.012189152 - -0.049831631 Hartree
60 BD(1)C24(C23) 24s(34.84%)p1.87(65.12%)d0.00(0.04%) 0.990302140 - -0.036200606 Hartree
61 BD(2)C23(C24) 23s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.978409785 - -0.077426271 Hartree
62 BD(2)C24(C23) 24s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.017674644 - -0.091312895 Hartree
63 BD(1)C23(C28) 23s(34.03%)p1.94(65.93%)d0.00(0.04%) 1.017527979 - -0.049708421 Hartree
64 BD(1)C28(C23) 28s(35.29%)p1.83(64.67%)d0.00(0.04%) 0.977759836 - -0.027907793 Hartree
65 BD(1)C24(C25) 24s(35.44%)p1.82(64.52%)d0.00(0.04%) 1.010077789 - -0.050426670 Hartree
66 BD(1)C25(C24) 25s(35.31%)p1.83(64.65%)d0.00(0.04%) 0.992346987 - -0.038044113 Hartree
67 BD(1)C24(P33) 24s(29.63%)p2.37(70.33%)d0.00(0.04%) 1.287355028 - -0.238917898 Hartree
68 BD(1)P33(C24) 33s(16.32%)p5.07(82.80%)d0.05(0.88%) 0.703696179 - -0.027404491 Hartree
69 BD(1)C25(C26) 25s(35.48%)p1.82(64.48%)d0.00(0.04%) 1.002942215 - -0.041778162 Hartree
70 BD(1)C26(C25) 26s(35.30%)p1.83(64.66%)d0.00(0.04%) 0.993207372 - -0.034471289 Hartree
71 BD(2)C25(C26) 25s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.995672139 - -0.091197414 Hartree
72 BD(2)C26(C25) 26s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005385394 - -0.091276564 Hartree
73 BD(1)C25(H32) 25s(29.18%)p2.43(70.77%)d0.00(0.06%) 1.229401205 - -0.121454589 Hartree
74 BD(1)H32(C25) 32s(100.00%) 0.767757684 - 0.108408834 Hartree
75 BD(1)C26(C27) 26s(35.10%)p1.85(64.86%)d0.00(0.04%) 0.997466468 - -0.039785209 Hartree
76 BD(1)C27(C26) 27s(35.18%)p1.84(64.79%)d0.00(0.04%) 0.998920507 - -0.040031294 Hartree
77 BD(1)C26(H31) 26s(29.56%)p2.38(70.39%)d0.00(0.05%) 1.230237320 - -0.126421083 Hartree
78 BD(1)H31(C26) 31s(100.00%) 0.765306729 - 0.101787302 Hartree
79 BD(1)C27(C28) 27s(35.24%)p1.84(64.72%)d0.00(0.04%) 0.994474623 - -0.035664347 Hartree
80 BD(1)C28(C27) 28s(35.45%)p1.82(64.51%)d0.00(0.04%) 1.000063194 - -0.039994284 Hartree
81 BD(2)C27(C28) 27s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997228971 - -0.091793789 Hartree
82 BD(2)C28(C27) 28s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.001595054 - -0.089848039 Hartree
83 BD(1)C27(H30) 27s(29.54%)p2.38(70.41%)d0.00(0.05%) 1.229651084 - -0.127356551 Hartree
84 BD(1)H30(C27) 30s(100.00%) 0.765486376 - 0.100538440 Hartree
85 BD(1)C28(H29) 28s(29.22%)p2.42(70.73%)d0.00(0.05%) 1.229516510 - -0.124478566 Hartree
86 BD(1)H29(C28) 29s(100.00%) 0.764614374 - 0.101996310 Hartree
87 BD(1)P33(C34) 33s(16.00%)p5.20(83.24%)d0.05(0.76%) 0.735298118 - -0.042346659 Hartree
88 BD(1)C34(P33) 34s(23.15%)p3.32(76.80%)d0.00(0.05%) 1.253894603 - -0.220116131 Hartree
89 BD(1)P33(C51) 33s(15.90%)p5.24(83.32%)d0.05(0.78%) 0.742865609 - -0.046543162 Hartree
90 BD(1)C51(P33) 51s(23.00%)p3.35(76.95%)d0.00(0.05%) 1.259799420 - -0.226627576 Hartree
91 BD(1)C34(C35) 34s(27.84%)p2.59(72.12%)d0.00(0.04%) 1.015891240 - -0.093925417 Hartree
92 BD(1)C35(C34) 35s(26.87%)p2.72(73.09%)d0.00(0.04%) 0.994050430 - -0.079044536 Hartree
93 BD(1)C34(C39) 34s(26.98%)p2.70(72.97%)d0.00(0.04%) 1.014251906 - -0.093064225 Hartree
94 BD(1)C39(C34) 39s(26.82%)p2.73(73.14%)d0.00(0.04%) 0.987169041 - -0.079492805 Hartree
95 BD(1)C34(H50) 34s(22.08%)p3.53(77.84%)d0.00(0.08%) 1.255870643 - -0.114288315 Hartree
96 BD(1)H50(C34) 50s(100.00%) 0.733882510 - 0.123272923 Hartree
97 BD(1)C35(C36) 35s(26.94%)p2.71(73.02%)d0.00(0.04%) 1.003455493 - -0.081445153 Hartree
98 BD(1)C36(C35) 36s(26.88%)p2.72(73.08%)d0.00(0.04%) 0.994047921 - -0.078582608 Hartree
99 BD(1)C35(H48) 35s(22.51%)p3.44(77.42%)d0.00(0.07%) 1.220793428 - -0.107231383 Hartree
100 BD(1)H48(C35) 48s(100.00%) 0.777538074 - 0.098828962 Hartree
101 BD(1)C35(H49) 35s(23.65%)p3.22(76.28%)d0.00(0.07%) 1.236024424 - -0.105444750 Hartree
102 BD(1)H49(C35) 49s(100.00%) 0.758304314 - 0.116006295 Hartree
103 BD(1)C36(C37) 36s(26.97%)p2.71(72.99%)d0.00(0.04%) 0.999631384 - -0.081510379 Hartree
104 BD(1)C37(C36) 37s(26.94%)p2.71(73.02%)d0.00(0.04%) 1.000864716 - -0.081519662 Hartree
105 BD(1)C36(H46) 36s(22.62%)p3.42(77.31%)d0.00(0.07%) 1.223034154 - -0.108040734 Hartree
106 BD(1)H46(C36) 46s(100.00%) 0.774213436 - 0.099065158 Hartree
107 BD(1)C36(H47) 36s(23.48%)p3.26(76.45%)d0.00(0.07%) 1.229512576 - -0.106764309 Hartree
108 BD(1)H47(C36) 47s(100.00%) 0.763448418 - 0.106778273 Hartree
109 BD(1)C37(C38) 37s(26.94%)p2.71(73.02%)d0.00(0.04%) 1.000725312 - -0.081491432 Hartree
110 BD(1)C38(C37) 38s(26.97%)p2.71(72.99%)d0.00(0.04%) 0.999950663 - -0.081510554 Hartree
111 BD(1)C37(H44) 37s(22.55%)p3.43(77.38%)d0.00(0.07%) 1.221629941 - -0.108508926 Hartree
112 BD(1)H44(C37) 44s(100.00%) 0.775391114 - 0.096827958 Hartree
113 BD(1)C37(H45) 37s(23.53%)p3.25(76.41%)d0.00(0.07%) 1.229467237 - -0.107273411 Hartree
114 BD(1)H45(C37) 45s(100.00%) 0.763643357 - 0.106464303 Hartree
115 BD(1)C38(C39) 38s(26.97%)p2.71(72.99%)d0.00(0.04%) 0.997698071 - -0.078855687 Hartree
116 BD(1)C39(C38) 39s(26.94%)p2.71(73.02%)d0.00(0.04%) 1.001376286 - -0.080277564 Hartree
117 BD(1)C38(H42) 38s(22.52%)p3.44(77.41%)d0.00(0.07%) 1.219496555 - -0.107169815 Hartree
118 BD(1)H42(C38) 42s(100.00%) 0.777865566 - 0.097623130 Hartree
119 BD(1)C38(H43) 38s(23.49%)p3.25(76.45%)d0.00(0.07%) 1.230216859 - -0.106887642 Hartree
120 BD(1)H43(C38) 43s(100.00%) 0.762403682 - 0.107514792 Hartree
121 BD(1)C39(H40) 39s(23.65%)p3.23(76.28%)d0.00(0.07%) 1.241343144 - -0.105035513 Hartree
122 BD(1)H40(C39) 40s(100.00%) 0.751835166 - 0.121386410 Hartree
123 BD(1)C39(H41) 39s(22.55%)p3.43(77.38%)d0.00(0.07%) 1.219013393 - -0.104180780 Hartree
124 BD(1)H41(C39) 41s(100.00%) 0.778714944 - 0.103675926 Hartree
125 BD(1)C51(C52) 51s(26.66%)p2.75(73.30%)d0.00(0.04%) 1.016770616 - -0.096114483 Hartree
126 BD(1)C52(C51) 52s(26.74%)p2.74(73.22%)d0.00(0.04%) 0.983850007 - -0.083387098 Hartree
127 BD(1)C51(C56) 51s(26.73%)p2.74(73.23%)d0.00(0.04%) 1.021093888 - -0.097062815 Hartree
128 BD(1)C56(C51) 56s(26.57%)p2.76(73.38%)d0.00(0.04%) 0.979397280 - -0.079991953 Hartree
129 BD(1)C51(H67) 51s(23.59%)p3.24(76.34%)d0.00(0.07%) 1.242394027 - -0.113767380 Hartree
130 BD(1)H67(C51) 67s(100.00%) 0.758509344 - 0.113506031 Hartree
131 BD(1)C52(C53) 52s(27.03%)p2.70(72.93%)d0.00(0.04%) 1.009596873 - -0.084563019 Hartree
132 BD(1)C53(C52) 53s(26.57%)p2.76(73.39%)d0.00(0.04%) 0.992178121 - -0.075003839 Hartree
133 BD(1)C52(H65) 52s(23.76%)p3.21(76.17%)d0.00(0.07%) 1.228427214 - -0.104293423 Hartree
134 BD(1)H65(C52) 65s(100.00%) 0.767146633 - 0.114323016 Hartree
135 BD(1)C52(H66) 52s(22.41%)p3.46(77.52%)d0.00(0.07%) 1.227161085 - -0.109231149 Hartree
136 BD(1)H66(C52) 66s(100.00%) 0.768398471 - 0.099685970 Hartree
137 BD(1)C53(C54) 53s(26.90%)p2.72(73.06%)d0.00(0.04%) 1.000920221 - -0.076532380 Hartree
138 BD(1)C54(C53) 54s(26.91%)p2.71(73.04%)d0.00(0.04%) 0.999042762 - -0.075908789 Hartree
139 BD(1)C53(H63) 53s(23.11%)p3.32(76.82%)d0.00(0.07%) 1.233461382 - -0.102761042 Hartree
140 BD(1)H63(C53) 63s(100.00%) 0.761544353 - 0.117969606 Hartree
141 BD(1)C53(H64) 53s(23.37%)p3.28(76.57%)d0.00(0.07%) 1.227650375 - -0.101791223 Hartree
142 BD(1)H64(C53) 64s(100.00%) 0.764702461 - 0.109318666 Hartree
143 BD(1)C54(C55) 54s(27.04%)p2.70(72.92%)d0.00(0.04%) 1.003454712 - -0.076063684 Hartree
144 BD(1)C55(C54) 55s(26.83%)p2.73(73.13%)d0.00(0.04%) 0.996800352 - -0.073258357 Hartree
145 BD(1)C54(H61) 54s(22.45%)p3.45(77.48%)d0.00(0.07%) 1.219282046 - -0.102721792 Hartree
146 BD(1)H61(C54) 61s(100.00%) 0.779195041 - 0.099650442 Hartree
147 BD(1)C54(H62) 54s(23.54%)p3.25(76.39%)d0.00(0.07%) 1.229408705 - -0.101627566 Hartree
148 BD(1)H62(C54) 62s(100.00%) 0.764000695 - 0.111906234 Hartree
149 BD(1)C55(C56) 55s(26.54%)p2.77(73.42%)d0.00(0.04%) 0.993294646 - -0.072092537 Hartree
150 BD(1)C56(C55) 56s(27.00%)p2.70(72.96%)d0.00(0.04%) 1.007952556 - -0.080358336 Hartree
151 BD(1)C55(H59) 55s(23.39%)p3.27(76.54%)d0.00(0.07%) 1.241545777 - -0.099520472 Hartree
152 BD(1)H59(C55) 59s(100.00%) 0.754039084 - 0.130016819 Hartree
153 BD(1)C55(H60) 55s(23.19%)p3.31(76.74%)d0.00(0.07%) 1.225549359 - -0.098367685 Hartree
154 BD(1)H60(C55) 60s(100.00%) 0.766335781 - 0.109928965 Hartree
155 BD(1)C56(H57) 56s(22.42%)p3.46(77.51%)d0.00(0.07%) 1.223931057 - -0.105356470 Hartree
156 BD(1)H57(C56) 57s(100.00%) 0.771497961 - 0.100822049 Hartree
157 BD(1)C56(H58) 56s(23.95%)p3.17(75.99%)d0.00(0.07%) 1.241659056 - -0.103178238 Hartree
158 BD(1)H58(C56) 58s(100.00%) 0.752986609 - 0.123990076 Hartree
159 BD(1)C68(H69) 68s(24.31%)p3.11(75.63%)d0.00(0.06%) 1.238667874 - -0.124449832 Hartree
160 BD(1)H69(C68) 69s(100.00%) 0.756255750 - 0.099371627 Hartree
161 BD(1)C68(H70) 68s(23.79%)p3.20(76.15%)d0.00(0.06%) 1.225728845 - -0.125692734 Hartree
162 BD(1)H70(C68) 70s(100.00%) 0.761572252 - 0.083799735 Hartree
163 BD(1)C68(H71) 68s(24.18%)p3.13(75.76%)d0.00(0.06%) 1.235059813 - -0.127587165 Hartree
164 BD(1)H71(C68) 71s(100.00%) 0.763690662 - 0.091454085 Hartree
165 BD(1)C73(H74) 73s(24.15%)p3.14(75.79%)d0.00(0.06%) 1.221871829 - -0.125771714 Hartree
166 BD(1)H74(C73) 74s(100.00%) 0.777574955 - 0.084009457 Hartree
167 BD(1)C73(H75) 73s(23.59%)p3.24(76.35%)d0.00(0.06%) 1.224758766 - -0.125759017 Hartree
168 BD(1)H75(C73) 75s(100.00%) 0.764863065 - 0.081286620 Hartree
169 BD(1)C73(H76) 73s(24.20%)p3.13(75.74%)d0.00(0.06%) 1.239638990 - -0.125225204 Hartree
170 BD(1)H76(C73) 76s(100.00%) 0.754342315 - 0.098498276 Hartree
171 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999122340 - -10.118225073 Hartree
172 CR(1)O2 s(100.00%)p0.00(0.00%) 1.999725480 - -18.940258109 Hartree
173 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998701728 - -10.096663672 Hartree
174 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998845472 - -10.026836054 Hartree
175 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998710476 - -10.101955143 Hartree
176 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999008352 - -10.028630467 Hartree
177 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999107535 - -10.037955904 Hartree
178 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998992353 - -10.025112909 Hartree
179 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999724962 - -18.950466865 Hartree
180 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999134606 - -10.125073541 Hartree
181 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999398721 - -10.049609356 Hartree
182 CR(1)C19 s(100.00%)p0.00(0.00%) 1.999395629 - -10.049971966 Hartree
183 CR(1)C23 s(100.00%)p0.00(0.00%) 1.998938527 - -10.033684088 Hartree
184 CR(1)C24 s(100.00%) 1.998868709 - -10.034228918 Hartree
185 CR(1)C25 s(100.00%)p0.00(0.00%) 1.999017898 - -10.028118582 Hartree
186 CR(1)C26 s(100.00%)p0.00(0.00%) 1.999076850 - -10.032342192 Hartree
187 CR(1)C27 s(100.00%)p0.00(0.00%) 1.999080194 - -10.033636245 Hartree
188 CR(1)C28 s(100.00%)p0.00(0.00%) 1.999002955 - -10.028403613 Hartree
189 CR(1)P33 s(100.00%) 1.999999076 - -76.080789014 Hartree
190 CR(2)P33 s(100.00%)p0.00(0.00%) 1.999049668 - -7.296794264 Hartree
191 CR(3)P33 s(0.00%)p1.00(100.00%) 1.999855280 - -4.674035219 Hartree
192 CR(4)P33 s(0.00%)p1.00(100.00%) 1.999839039 - -4.674363043 Hartree
193 CR(5)P33 s(0.00%)p1.00(100.00%) 1.999864466 - -4.672619399 Hartree
194 CR(1)C34 s(100.00%)p0.00(0.00%) 1.999202962 - -10.039720558 Hartree
195 CR(1)C35 s(100.00%)p0.00(0.00%) 1.999279031 - -10.027894601 Hartree
196 CR(1)C36 s(100.00%)p0.00(0.00%) 1.999327417 - -10.033210491 Hartree
197 CR(1)C37 s(100.00%)p0.00(0.00%) 1.999326383 - -10.033124946 Hartree
198 CR(1)C38 s(100.00%)p0.00(0.00%) 1.999325718 - -10.032875201 Hartree
199 CR(1)C39 s(100.00%)p0.00(0.00%) 1.999293271 - -10.027585139 Hartree
200 CR(1)C51 s(100.00%)p0.00(0.00%) 1.999248509 - -10.042918910 Hartree
201 CR(1)C52 s(100.00%)p0.00(0.00%) 1.999301170 - -10.031492891 Hartree
202 CR(1)C53 s(100.00%)p0.00(0.00%) 1.999325670 - -10.027115899 Hartree
203 CR(1)C54 s(100.00%)p0.00(0.00%) 1.999331022 - -10.027961162 Hartree
204 CR(1)C55 s(100.00%)p0.00(0.00%) 1.999324718 - -10.023819192 Hartree
205 CR(1)C56 s(100.00%)p0.00(0.00%) 1.999303791 - -10.027713061 Hartree
206 CR(1)C68 s(100.00%)p0.00(0.00%) 1.999398289 - -10.043426763 Hartree
207 CR(1)C73 s(100.00%)p0.00(0.00%) 1.999396934 - -10.044024790 Hartree
208 LP(1)O2 s(29.54%)p2.38(70.40%)d0.00(0.06%) 1.949016092 - -0.459601468 Hartree
209 LP(2)O2 s(8.33%)p10.99(91.60%)d0.01(0.07%) 1.882823243 - -0.332650559 Hartree
210 LP(1)O12 s(33.39%)p1.99(66.55%)d0.00(0.05%) 1.953710699 - -0.492443769 Hartree
211 LP(2)O12 s(2.75%)p35.35(97.18%)d0.03(0.07%) 1.858614210 - -0.308004946 Hartree
212 LP(1)P33 s(51.88%)p0.93(48.12%)d0.00(0.01%) 1.941521961 - -0.356157784 Hartree
213 RY*(1)C1 s(4.13%)p22.21(91.66%)d1.02(4.21%) 0.004711344 - 0.752662129 Hartree
214 RY*(2)C1 s(1.00%)p71.14(71.50%)d27.36(27.50%) 0.002919845 - 1.194274002 Hartree
215 RY*(3)C1 s(0.90%)p93.12(83.45%)d17.47(15.66%) 0.002913471 - 0.986571812 Hartree
216 RY*(4)C1 s(5.95%)p2.92(17.41%)d12.87(76.63%) 0.001266609 - 1.882734291 Hartree
217 RY*(5)C1 s(4.52%)p0.79(3.56%)d20.35(91.92%) 0.000678168 - 2.205468607 Hartree
218 RY*(6)C1 s(15.14%)p0.76(11.45%)d4.85(73.41%) 0.000500785 - 1.771809361 Hartree
219 RY*(7)C1 s(43.10%)p0.14(6.17%)d1.18(50.73%) 0.000386972 - 1.720875462 Hartree
220 RY*(8)C1 s(8.40%)p0.30(2.54%)d10.60(89.06%) 0.000185199 - 2.037016658 Hartree
221 RY*(9)C1 s(98.13%)p0.00(0.19%)d0.02(1.68%) 0.000027981 - 4.276255108 Hartree
222 RY*(10)C1 s(18.73%)p0.67(12.49%)d3.67(68.78%) 0.000029039 - 1.888453196 Hartree
223 RY*(1)O2 s(2.33%)p40.94(95.45%)d0.95(2.22%) 0.003068965 - 1.252863077 Hartree
224 RY*(2)O2 s(23.79%)p2.80(66.61%)d0.40(9.60%) 0.002478282 - 1.301646730 Hartree
225 RY*(3)O2 s(21.54%)p2.95(63.46%)d0.70(15.00%) 0.000579978 - 1.684674785 Hartree
226 RY*(4)O2 s(42.90%)p0.43(18.36%)d0.90(38.74%) 0.000232957 - 2.479229621 Hartree
227 RY*(5)O2 s(0.60%)p14.72(8.88%)d99.99(90.51%) 0.000221485 - 2.194605371 Hartree
228 RY*(6)O2 s(24.07%)p1.16(27.90%)d2.00(48.04%) 0.000113137 - 2.543173503 Hartree
229 RY*(7)O2 s(60.13%)p0.11(6.79%)d0.55(33.08%) 0.000079605 - 2.899949549 Hartree
230 RY*(8)O2 s(4.56%)p1.79(8.14%)d19.15(87.30%) 0.000029697 - 2.209618306 Hartree
231 RY*(9)O2 s(1.43%)p1.54(2.20%)d67.52(96.37%) 0.000027062 - 2.037208253 Hartree
232 RY*(10)O2 s(18.68%)p0.13(2.42%)d4.22(78.90%) 0.000027942 - 2.675088385 Hartree
233 RY*(1)C3 s(1.33%)p71.36(94.66%)d3.03(4.01%) 0.006962018 - 1.155208532 Hartree
234 RY*(2)C3 s(0.12%)p99.99(92.62%)d60.98(7.26%) 0.005433576 - 1.097416506 Hartree
235 RY*(3)C3 s(9.37%)p8.27(77.55%)d1.39(13.07%) 0.002111694 - 1.055673344 Hartree
236 RY*(4)C3 s(18.79%)p0.21(3.99%)d4.11(77.21%) 0.001800940 - 1.949044354 Hartree
237 RY*(5)C3 s(18.27%)p1.00(18.28%)d3.47(63.45%) 0.001371905 - 2.001862579 Hartree
238 RY*(6)C3 s(0.70%)p0.16(0.11%)d99.99(99.19%) 0.000845824 - 1.965718610 Hartree
239 RY*(7)C3 s(39.08%)p0.14(5.37%)d1.42(55.55%) 0.000722689 - 1.754796007 Hartree
240 RY*(8)C3 s(13.54%)p0.51(6.94%)d5.87(79.52%) 0.000203313 - 2.256303952 Hartree
241 RY*(9)C3 s(74.02%)p0.00(0.15%)d0.35(25.83%) 0.000093750 - 3.703840677 Hartree
242 RY*(10)C3 s(24.93%)p0.02(0.49%)d2.99(74.57%) 0.000027533 - 2.722217125 Hartree
243 RY*(1)C4 s(1.63%)p58.66(95.87%)d1.53(2.50%) 0.005268507 - 1.339564414 Hartree
244 RY*(2)C4 s(0.42%)p99.99(95.49%)d9.66(4.09%) 0.004206378 - 0.910035829 Hartree
245 RY*(3)C4 s(0.08%)p99.99(99.29%)d8.07(0.63%) 0.003356678 - 0.989770263 Hartree
246 RY*(4)C4 s(95.56%)p0.02(2.09%)d0.02(2.35%) 0.000985229 - 1.292711754 Hartree
247 RY*(5)C4 s(0.22%)p0.30(0.07%)d99.99(99.71%) 0.000574696 - 2.106971849 Hartree
248 RY*(6)C4 s(0.97%)p0.58(0.56%)d99.99(98.47%) 0.000462817 - 2.321999972 Hartree
249 RY*(7)C4 s(1.60%)p2.14(3.42%)d59.50(94.98%) 0.000135043 - 2.121840273 Hartree
250 RY*(8)C4 s(12.43%)p0.21(2.61%)d6.84(84.97%) 0.000075779 - 2.592433681 Hartree
251 RY*(9)C4 s(0.25%)p1.66(0.42%)d99.99(99.33%) 0.000048506 - 2.460833721 Hartree
252 RY*(10)C4 s(86.85%)p0.00(0.31%)d0.15(12.84%) 0.000042916 - 4.134153198 Hartree
253 RY*(1)C5 s(1.76%)p54.13(95.43%)d1.59(2.81%) 0.007039639 - 1.084623226 Hartree
254 RY*(2)C5 s(0.18%)p99.99(91.56%)d45.73(8.26%) 0.005134187 - 1.154787855 Hartree
255 RY*(3)C5 s(0.67%)p18.48(12.31%)d99.99(87.03%) 0.002081927 - 1.908976932 Hartree
256 RY*(4)C5 s(49.80%)p0.30(15.00%)d0.71(35.21%) 0.001587443 - 1.654693869 Hartree
257 RY*(5)C5 s(1.70%)p42.11(71.60%)d15.70(26.70%) 0.001193074 - 1.201663698 Hartree
258 RY*(6)C5 s(0.10%)p1.92(0.19%)d99.99(99.72%) 0.000861304 - 1.966084253 Hartree
259 RY*(7)C5 s(29.76%)p0.25(7.30%)d2.11(62.94%) 0.000559666 - 1.902662402 Hartree
260 RY*(8)C5 s(17.26%)p0.36(6.23%)d4.43(76.50%) 0.000209373 - 2.184579604 Hartree
261 RY*(9)C5 s(81.56%)p0.00(0.16%)d0.22(18.28%) 0.000097525 - 3.832938414 Hartree
262 RY*(10)C5 s(17.36%)p0.02(0.41%)d4.74(82.23%) 0.000020170 - 2.563402224 Hartree
263 RY*(1)C6 s(0.10%)p99.99(92.88%)d71.79(7.03%) 0.003692091 - 1.325598917 Hartree
264 RY*(2)C6 s(0.08%)p99.99(98.90%)d12.99(1.02%) 0.002996074 - 0.807378599 Hartree
265 RY*(3)C6 s(0.23%)p99.99(90.24%)d42.25(9.54%) 0.000832024 - 0.781025432 Hartree
266 RY*(4)C6 s(1.49%)p2.76(4.11%)d63.40(94.40%) 0.000558759 - 1.904427496 Hartree
267 RY*(5)C6 s(87.34%)p0.02(1.33%)d0.13(11.34%) 0.000366270 - 1.308892529 Hartree
268 RY*(6)C6 s(9.46%)p0.05(0.50%)d9.52(90.05%) 0.000081544 - 2.321369068 Hartree
269 RY*(7)C6 s(33.87%)p0.07(2.49%)d1.88(63.64%) 0.000052345 - 3.051253022 Hartree
270 RY*(8)C6 s(31.33%)p0.09(2.89%)d2.10(65.78%) 0.000037039 - 2.602004812 Hartree
271 RY*(9)C6 s(5.17%)p1.25(6.45%)d17.08(88.38%) 0.000027309 - 2.040474516 Hartree
272 RY*(10)C6 s(30.98%)p0.01(0.36%)d2.22(68.66%) 0.000012609 - 2.866137902 Hartree
273 RY*(1)C7 s(0.52%)p99.99(92.44%)d13.49(7.04%) 0.004814818 - 1.298383710 Hartree
274 RY*(2)C7 s(0.00%)p1.00(98.80%)d0.01(1.20%) 0.003079710 - 0.721001678 Hartree
275 RY*(3)C7 s(0.02%)p99.99(2.62%)d99.99(97.36%) 0.000871931 - 1.933035162 Hartree
276 RY*(4)C7 s(4.30%)p19.64(84.49%)d2.60(11.20%) 0.000470316 - 0.778470954 Hartree
277 RY*(5)C7 s(93.88%)p0.04(3.63%)d0.03(2.49%) 0.000281215 - 1.209129886 Hartree
278 RY*(6)C7 s(0.10%)p11.98(1.21%)d99.99(98.69%) 0.000100295 - 2.384256880 Hartree
279 RY*(7)C7 s(58.49%)p0.01(0.42%)d0.70(41.09%) 0.000046300 - 3.458532002 Hartree
280 RY*(8)C7 s(13.78%)p0.32(4.37%)d5.94(81.85%) 0.000009260 - 2.317523737 Hartree
281 RY*(9)C7 s(26.86%)p0.17(4.66%)d2.55(68.48%) 0.000013433 - 2.571744396 Hartree
282 RY*(10)C7 s(2.07%)p3.62(7.51%)d43.66(90.42%) 0.000015145 - 1.951290115 Hartree
283 RY*(1)C8 s(0.23%)p99.99(93.46%)d26.95(6.30%) 0.003867402 - 1.300030713 Hartree
284 RY*(2)C8 s(0.03%)p99.99(98.64%)d48.50(1.33%) 0.003104882 - 0.805967474 Hartree
285 RY*(3)C8 s(1.64%)p54.18(89.08%)d5.64(9.27%) 0.000827264 - 0.777937649 Hartree
286 RY*(4)C8 s(4.43%)p0.76(3.35%)d20.83(92.23%) 0.000566772 - 1.904057988 Hartree
287 RY*(5)C8 s(81.91%)p0.02(1.59%)d0.20(16.50%) 0.000382717 - 1.350326975 Hartree
288 RY*(6)C8 s(12.38%)p0.04(0.55%)d7.03(87.07%) 0.000079238 - 2.359962305 Hartree
289 RY*(7)C8 s(44.31%)p0.04(1.92%)d1.21(53.77%) 0.000049998 - 3.291436931 Hartree
290 RY*(8)C8 s(20.27%)p0.21(4.17%)d3.73(75.55%) 0.000030395 - 2.398264913 Hartree
291 RY*(9)C8 s(10.56%)p0.28(2.98%)d8.19(86.46%) 0.000018647 - 2.333979188 Hartree
292 RY*(10)C8 s(24.28%)p0.18(4.39%)d2.94(71.33%) 0.000014264 - 2.489230787 Hartree
293 RY*(1)H9 s(100.00%) 0.000998524 - 0.693302934 Hartree
294 RY*(1)H10 s(100.00%) 0.000834937 - 0.571901043 Hartree
295 RY*(1)H11 s(100.00%) 0.000923747 - 0.723210740 Hartree
296 RY*(1)O12 s(13.13%)p6.24(81.98%)d0.37(4.89%) 0.003014835 - 1.274967177 Hartree
297 RY*(2)O12 s(13.33%)p6.06(80.74%)d0.44(5.93%) 0.002527517 - 1.264081136 Hartree
298 RY*(3)O12 s(19.19%)p3.36(64.45%)d0.85(16.36%) 0.000720767 - 1.781054502 Hartree
299 RY*(4)O12 s(38.08%)p0.67(25.64%)d0.95(36.28%) 0.000258645 - 2.418521116 Hartree
300 RY*(5)O12 s(12.23%)p0.21(2.62%)d6.96(85.15%) 0.000242445 - 2.182634826 Hartree
301 RY*(6)O12 s(32.56%)p0.75(24.31%)d1.32(43.13%) 0.000103855 - 2.719547023 Hartree
302 RY*(7)O12 s(47.48%)p0.19(9.08%)d0.91(43.44%) 0.000069406 - 2.737183765 Hartree
303 RY*(8)O12 s(17.32%)p0.19(3.33%)d4.58(79.35%) 0.000032455 - 2.453234199 Hartree
304 RY*(9)O12 s(5.81%)p1.31(7.62%)d14.91(86.57%) 0.000029704 - 2.301303843 Hartree
305 RY*(10)O12 s(0.90%)p0.49(0.44%)d99.99(98.66%) 0.000021917 - 2.156172752 Hartree
306 RY*(1)C13 s(3.85%)p23.90(92.00%)d1.08(4.15%) 0.004685169 - 0.759680536 Hartree
307 RY*(2)C13 s(0.13%)p99.99(78.99%)d99.99(20.88%) 0.003071262 - 1.183355326 Hartree
308 RY*(3)C13 s(1.09%)p73.37(80.17%)d17.15(18.74%) 0.002628912 - 0.936457046 Hartree
309 RY*(4)C13 s(4.12%)p3.94(16.25%)d19.32(79.63%) 0.001245805 - 1.910371187 Hartree
310 RY*(5)C13 s(11.03%)p0.34(3.74%)d7.73(85.23%) 0.000716329 - 2.152106767 Hartree
311 RY*(6)C13 s(33.62%)p0.26(8.72%)d1.72(57.66%) 0.000517610 - 1.690052555 Hartree
312 RY*(7)C13 s(24.47%)p0.30(7.43%)d2.78(68.10%) 0.000426166 - 1.825254823 Hartree
313 RY*(8)C13 s(2.63%)p0.62(1.64%)d36.35(95.73%) 0.000207167 - 2.032894629 Hartree
314 RY*(9)C13 s(20.31%)p0.56(11.35%)d3.36(68.33%) 0.000026509 - 1.904331148 Hartree
315 RY*(10)C13 s(98.74%)p0.00(0.14%)d0.01(1.12%) 0.000029540 - 4.296330982 Hartree
316 RY*(1)H14 s(100.00%) 0.001891393 - 0.622080126 Hartree
317 RY*(1)C15 s(3.25%)p25.63(83.40%)d4.10(13.34%) 0.001908907 - 0.928206839 Hartree
318 RY*(2)C15 s(7.89%)p9.69(76.45%)d1.98(15.65%) 0.000850059 - 0.983730140 Hartree
319 RY*(3)C15 s(18.80%)p3.99(74.94%)d0.33(6.26%) 0.000573423 - 0.818479666 Hartree
320 RY*(4)C15 s(42.13%)p0.60(25.30%)d0.77(32.57%) 0.000127426 - 1.446994698 Hartree
321 RY*(5)C15 s(14.59%)p1.30(18.90%)d4.56(66.51%) 0.000096145 - 1.736373561 Hartree
322 RY*(6)C15 s(15.64%)p1.11(17.36%)d4.28(66.99%) 0.000011923 - 1.686897517 Hartree
323 RY*(7)C15 s(1.89%)p0.20(0.39%)d51.59(97.72%) 0.000014781 - 2.187549717 Hartree
324 RY*(8)C15 s(0.25%)p4.12(1.02%)d99.99(98.74%) 0.000006300 - 1.979983562 Hartree
325 RY*(9)C15 s(95.54%)p0.02(2.00%)d0.03(2.47%) 0.000001465 - 3.990892943 Hartree
326 RY*(10)C15 s(0.04%)p10.55(0.44%)d99.99(99.52%) 0.000007304 - 2.021256205 Hartree
327 RY*(1)H16 s(100.00%) 0.001204363 - 0.683316148 Hartree
328 RY*(1)H17 s(100.00%) 0.001130819 - 0.713112211 Hartree
329 RY*(1)H18 s(100.00%) 0.000781121 - 0.652183467 Hartree
330 RY*(1)C19 s(3.37%)p25.33(85.32%)d3.36(11.32%) 0.001954478 - 0.899044184 Hartree
331 RY*(2)C19 s(2.56%)p33.98(87.03%)d4.06(10.41%) 0.001234074 - 0.860013769 Hartree
332 RY*(3)C19 s(32.52%)p1.90(61.94%)d0.17(5.53%) 0.000636947 - 0.875005273 Hartree
333 RY*(4)C19 s(7.85%)p2.02(15.86%)d9.72(76.29%) 0.000163524 - 1.751698958 Hartree
334 RY*(5)C19 s(41.39%)p0.74(30.47%)d0.68(28.13%) 0.000117896 - 1.501772604 Hartree
335 RY*(6)C19 s(1.13%)p0.86(0.98%)d86.59(97.89%) 0.000009595 - 1.950770589 Hartree
336 RY*(7)C19 s(8.85%)p0.94(8.30%)d9.36(82.86%) 0.000011529 - 1.928740050 Hartree
337 RY*(8)C19 s(0.02%)p24.78(0.48%)d99.99(99.50%) 0.000008950 - 2.070252619 Hartree
338 RY*(9)C19 s(5.42%)p1.42(7.69%)d16.03(86.89%) 0.000009889 - 1.921396473 Hartree
339 RY*(10)C19 s(96.91%)p0.02(2.14%)d0.01(0.95%) 0.000001037 - 3.975370110 Hartree
340 RY*(1)H20 s(100.00%) 0.000959268 - 0.732345177 Hartree
341 RY*(1)H21 s(100.00%) 0.001404158 - 0.738326189 Hartree
342 RY*(1)H22 s(100.00%) 0.000953318 - 0.651228948 Hartree
343 RY*(1)C23 s(0.36%)p99.99(95.12%)d12.38(4.51%) 0.007945180 - 1.303153299 Hartree
344 RY*(2)C23 s(0.03%)p99.99(98.40%)d62.75(1.58%) 0.004708968 - 0.837396850 Hartree
345 RY*(3)C23 s(0.14%)p99.99(97.29%)d18.76(2.57%) 0.003164422 - 1.007803157 Hartree
346 RY*(4)C23 s(98.52%)p0.01(0.68%)d0.01(0.79%) 0.001161323 - 1.142234334 Hartree
347 RY*(5)C23 s(0.33%)p0.24(0.08%)d99.99(99.59%) 0.000642307 - 1.965618092 Hartree
348 RY*(6)C23 s(0.05%)p55.27(2.62%)d99.99(97.33%) 0.000493719 - 2.418921214 Hartree
349 RY*(7)C23 s(0.01%)p1.00(1.51%)d65.32(98.48%) 0.000154565 - 2.122360445 Hartree
350 RY*(8)C23 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000060630 - 4.384695920 Hartree
351 RY*(9)C23 s(0.07%)p1.11(0.08%)d99.99(99.85%) 0.000069138 - 2.461901660 Hartree
352 RY*(10)C23 s(0.53%)p8.16(4.34%)d99.99(95.13%) 0.000067838 - 2.400946675 Hartree
353 RY*(1)C24 s(1.55%)p59.76(92.62%)d3.76(5.83%) 0.006742597 - 1.253918119 Hartree
354 RY*(2)C24 s(1.90%)p51.47(97.96%)d0.07(0.14%) 0.003493708 - 0.893018011 Hartree
355 RY*(3)C24 s(52.85%)p0.78(41.12%)d0.11(6.03%) 0.001674635 - 1.125641929 Hartree
356 RY*(4)C24 s(35.41%)p1.57(55.42%)d0.26(9.17%) 0.000973123 - 1.044735274 Hartree
357 RY*(5)C24 s(0.38%)p3.52(1.35%)d99.99(98.27%) 0.000611288 - 1.955256462 Hartree
358 RY*(6)C24 s(7.06%)p0.22(1.59%)d12.94(91.35%) 0.000311460 - 2.346317274 Hartree
359 RY*(7)C24 s(0.80%)p4.73(3.77%)d99.99(95.43%) 0.000167037 - 1.892918887 Hartree
360 RY*(8)C24 s(12.09%)p0.44(5.31%)d6.84(82.61%) 0.000100573 - 2.383679885 Hartree
361 RY*(9)C24 s(28.87%)p0.02(0.52%)d2.45(70.62%) 0.000044434 - 2.983362401 Hartree
362 RY*(10)C24 s(59.18%)p0.01(0.41%)d0.68(40.41%) 0.000016048 - 3.562845314 Hartree
363 RY*(1)C25 s(0.03%)p99.99(93.60%)d99.99(6.36%) 0.005777553 - 1.284777879 Hartree
364 RY*(2)C25 s(2.49%)p38.28(95.21%)d0.93(2.31%) 0.003212701 - 0.845543241 Hartree
365 RY*(3)C25 s(14.36%)p4.59(65.91%)d1.37(19.73%) 0.000791259 - 1.006595251 Hartree
366 RY*(4)C25 s(69.23%)p0.07(4.51%)d0.38(26.26%) 0.000653882 - 1.312858777 Hartree
367 RY*(5)C25 s(11.67%)p2.47(28.84%)d5.10(59.49%) 0.000561510 - 1.495453663 Hartree
368 RY*(6)C25 s(0.95%)p2.20(2.10%)d99.99(96.95%) 0.000099068 - 2.397966280 Hartree
369 RY*(7)C25 s(51.57%)p0.01(0.26%)d0.93(48.17%) 0.000052281 - 3.284928116 Hartree
370 RY*(8)C25 s(11.88%)p0.32(3.84%)d7.09(84.27%) 0.000048281 - 2.208564570 Hartree
371 RY*(9)C25 s(36.07%)p0.04(1.56%)d1.73(62.37%) 0.000016206 - 2.913965784 Hartree
372 RY*(10)C25 s(1.77%)p2.43(4.31%)d52.91(93.91%) 0.000026003 - 2.209930304 Hartree
373 RY*(1)C26 s(0.33%)p99.99(92.17%)d22.73(7.50%) 0.004905743 - 1.288020575 Hartree
374 RY*(2)C26 s(0.23%)p99.99(98.37%)d6.20(1.40%) 0.002789495 - 0.718179811 Hartree
375 RY*(3)C26 s(0.05%)p43.96(2.19%)d99.99(97.76%) 0.000629290 - 1.934590453 Hartree
376 RY*(4)C26 s(0.08%)p99.99(88.53%)d99.99(11.40%) 0.000501678 - 0.749246937 Hartree
377 RY*(5)C26 s(97.16%)p0.00(0.30%)d0.03(2.53%) 0.000255469 - 1.191050856 Hartree
378 RY*(6)C26 s(0.10%)p15.05(1.45%)d99.99(98.45%) 0.000109351 - 2.383202921 Hartree
379 RY*(7)C26 s(52.75%)p0.00(0.19%)d0.89(47.06%) 0.000045528 - 3.371360201 Hartree
380 RY*(8)C26 s(7.46%)p1.01(7.51%)d11.41(85.04%) 0.000016463 - 2.206038045 Hartree
381 RY*(9)C26 s(41.83%)p0.00(0.12%)d1.39(58.04%) 0.000007479 - 3.012186508 Hartree
382 RY*(10)C26 s(0.05%)p99.99(9.31%)d99.99(90.64%) 0.000001395 - 1.736718622 Hartree
383 RY*(1)C27 s(0.26%)p99.99(92.09%)d28.91(7.64%) 0.004683612 - 1.288529089 Hartree
384 RY*(2)C27 s(0.26%)p99.99(98.27%)d5.69(1.48%) 0.002951603 - 0.718207261 Hartree
385 RY*(3)C27 s(0.05%)p99.99(15.21%)d99.99(84.74%) 0.000656588 - 1.754970980 Hartree
386 RY*(4)C27 s(0.30%)p99.99(76.49%)d76.37(23.20%) 0.000522369 - 0.912726602 Hartree
387 RY*(5)C27 s(97.09%)p0.01(0.61%)d0.02(2.30%) 0.000279791 - 1.143678557 Hartree
388 RY*(6)C27 s(0.34%)p4.33(1.47%)d99.99(98.20%) 0.000101051 - 2.384997191 Hartree
389 RY*(7)C27 s(56.22%)p0.01(0.29%)d0.77(43.50%) 0.000045689 - 3.447555177 Hartree
390 RY*(8)C27 s(3.96%)p1.93(7.65%)d22.34(88.39%) 0.000014919 - 2.148039915 Hartree
391 RY*(9)C27 s(38.28%)p0.02(0.76%)d1.59(60.96%) 0.000008862 - 2.916345052 Hartree
392 RY*(10)C27 s(3.28%)p2.22(7.30%)d27.23(89.41%) 0.000002969 - 1.852234679 Hartree
393 RY*(1)C28 s(0.02%)p99.99(92.98%)d99.99(7.00%) 0.004860726 - 1.286318532 Hartree
394 RY*(2)C28 s(0.51%)p99.99(97.33%)d4.23(2.16%) 0.002479171 - 0.803571119 Hartree
395 RY*(3)C28 s(2.07%)p42.95(88.71%)d4.47(9.23%) 0.000806047 - 0.774719079 Hartree
396 RY*(4)C28 s(0.37%)p15.16(5.68%)d99.99(93.94%) 0.000644682 - 1.902934389 Hartree
397 RY*(5)C28 s(90.64%)p0.03(2.27%)d0.08(7.09%) 0.000492156 - 1.142022281 Hartree
398 RY*(6)C28 s(5.08%)p0.38(1.91%)d18.31(93.01%) 0.000115285 - 2.326933661 Hartree
399 RY*(7)C28 s(51.28%)p0.02(0.95%)d0.93(47.77%) 0.000049059 - 3.299606559 Hartree
400 RY*(8)C28 s(9.45%)p0.59(5.60%)d8.99(84.94%) 0.000034173 - 2.479007060 Hartree
401 RY*(9)C28 s(10.15%)p0.36(3.67%)d8.49(86.18%) 0.000016367 - 2.123052521 Hartree
402 RY*(10)C28 s(30.46%)p0.03(1.02%)d2.25(68.52%) 0.000011962 - 2.773746440 Hartree
403 RY*(1)H29 s(100.00%) 0.001036079 - 0.623748233 Hartree
404 RY*(1)H30 s(100.00%) 0.000907848 - 0.569781901 Hartree
405 RY*(1)H31 s(100.00%) 0.000925175 - 0.570864746 Hartree
406 RY*(1)H32 s(100.00%) 0.001471696 - 0.709982203 Hartree
407 RY*(1)P33 s(14.26%)p2.69(38.32%)d3.33(47.42%) 0.004257794 - 0.715867608 Hartree
408 RY*(2)P33 s(3.75%)p8.28(31.05%)d17.39(65.20%) 0.003742787 - 0.916561587 Hartree
409 RY*(3)P33 s(1.33%)p20.46(27.30%)d53.49(71.37%) 0.002576281 - 1.015570649 Hartree
410 RY*(4)P33 s(33.79%)p1.76(59.46%)d0.20(6.75%) 0.001820215 - 0.874530007 Hartree
411 RY*(5)P33 s(1.65%)p31.44(51.83%)d28.21(46.52%) 0.001256039 - 0.892458852 Hartree
412 RY*(6)P33 s(37.66%)p0.66(24.84%)d1.00(37.49%) 0.001119008 - 1.120990129 Hartree
413 RY*(7)P33 s(5.52%)p4.15(22.92%)d12.96(71.56%) 0.000875208 - 0.939942334 Hartree
414 RY*(8)P33 s(0.17%)p99.99(19.54%)d99.99(80.29%) 0.000589642 - 1.090231691 Hartree
415 RY*(9)P33 s(2.65%)p10.24(27.18%)d26.43(70.17%) 0.000309737 - 0.964002784 Hartree
416 RY*(10)P33 s(99.12%)p0.00(0.09%)d0.01(0.80%) 0.000004149 - 3.478680910 Hartree
417 RY*(1)C34 s(1.73%)p51.38(88.84%)d5.46(9.43%) 0.004380428 - 1.167571804 Hartree
418 RY*(2)C34 s(14.85%)p5.04(74.79%)d0.70(10.36%) 0.002456469 - 1.237651824 Hartree
419 RY*(3)C34 s(0.73%)p99.99(95.50%)d5.13(3.77%) 0.002138920 - 0.838036676 Hartree
420 RY*(4)C34 s(72.61%)p0.21(14.97%)d0.17(12.42%) 0.001181370 - 1.572844052 Hartree
421 RY*(5)C34 s(3.96%)p1.76(6.99%)d22.48(89.05%) 0.000265352 - 1.975382336 Hartree
422 RY*(6)C34 s(5.33%)p0.84(4.48%)d16.93(90.20%) 0.000263148 - 2.026474254 Hartree
423 RY*(7)C34 s(0.23%)p9.87(2.24%)d99.99(97.53%) 0.000192035 - 2.053932278 Hartree
424 RY*(8)C34 s(3.68%)p0.86(3.18%)d25.30(93.14%) 0.000095401 - 2.148059279 Hartree
425 RY*(9)C34 s(2.24%)p3.89(8.71%)d39.81(89.05%) 0.000086284 - 2.069888572 Hartree
426 RY*(10)C34 s(94.59%)p0.01(0.59%)d0.05(4.82%) 0.000008706 - 4.099342601 Hartree
427 RY*(1)C35 s(1.23%)p74.29(91.32%)d6.06(7.45%) 0.004429326 - 1.109810669 Hartree
428 RY*(2)C35 s(13.95%)p5.46(76.14%)d0.71(9.91%) 0.002427380 - 1.025612095 Hartree
429 RY*(3)C35 s(0.04%)p99.99(81.73%)d99.99(18.23%) 0.001145529 - 0.946775877 Hartree
430 RY*(4)C35 s(79.51%)p0.21(16.84%)d0.05(3.64%) 0.000603158 - 1.467220526 Hartree
431 RY*(5)C35 s(1.16%)p0.34(0.39%)d84.83(98.45%) 0.000237185 - 1.920963368 Hartree
432 RY*(6)C35 s(7.66%)p2.45(18.77%)d9.61(73.57%) 0.000106676 - 1.959831813 Hartree
433 RY*(7)C35 s(0.48%)p11.63(5.58%)d99.99(93.94%) 0.000076977 - 2.217172346 Hartree
434 RY*(8)C35 s(94.63%)p0.01(1.24%)d0.04(4.13%) 0.000006731 - 4.103952606 Hartree
435 RY*(9)C35 s(0.24%)p0.96(0.23%)d99.99(99.53%) 0.000014334 - 2.073703819 Hartree
436 RY*(10)C35 s(1.13%)p7.02(7.94%)d80.41(90.93%) 0.000014808 - 2.051009147 Hartree
437 RY*(1)C36 s(3.41%)p26.06(88.89%)d2.26(7.70%) 0.004091417 - 1.128788895 Hartree
438 RY*(2)C36 s(1.34%)p53.29(71.46%)d20.29(27.20%) 0.001392194 - 1.079476282 Hartree
439 RY*(3)C36 s(0.12%)p99.99(93.05%)d56.14(6.82%) 0.000991617 - 0.753296462 Hartree
440 RY*(4)C36 s(86.83%)p0.05(4.50%)d0.10(8.67%) 0.000385896 - 1.605961804 Hartree
441 RY*(5)C36 s(0.05%)p25.42(1.30%)d99.99(98.65%) 0.000247211 - 1.889258854 Hartree
442 RY*(6)C36 s(0.09%)p63.18(5.42%)d99.99(94.49%) 0.000098475 - 2.188079115 Hartree
443 RY*(7)C36 s(15.19%)p1.43(21.66%)d4.16(63.15%) 0.000052263 - 2.110698278 Hartree
444 RY*(8)C36 s(1.73%)p0.99(1.71%)d55.94(96.56%) 0.000015389 - 1.985375058 Hartree
445 RY*(9)C36 s(86.76%)p0.04(3.53%)d0.11(9.71%) 0.000002062 - 3.854497722 Hartree
446 RY*(10)C36 s(4.53%)p1.91(8.65%)d19.15(86.82%) 0.000009453 - 2.012016926 Hartree
447 RY*(1)C37 s(3.20%)p27.60(88.19%)d2.70(8.62%) 0.003722859 - 1.140926872 Hartree
448 RY*(2)C37 s(1.40%)p49.67(69.73%)d20.56(28.86%) 0.001330698 - 1.100252458 Hartree
449 RY*(3)C37 s(0.00%)p1.00(92.54%)d0.08(7.46%) 0.000916455 - 0.761184591 Hartree
450 RY*(4)C37 s(88.36%)p0.05(4.24%)d0.08(7.39%) 0.000353044 - 1.594116625 Hartree
451 RY*(5)C37 s(0.00%)p1.00(1.60%)d61.38(98.40%) 0.000243001 - 1.880874368 Hartree
452 RY*(6)C37 s(0.01%)p1.00(5.92%)d15.89(94.07%) 0.000097010 - 2.177151202 Hartree
453 RY*(7)C37 s(14.41%)p1.61(23.14%)d4.34(62.45%) 0.000052013 - 2.076966330 Hartree
454 RY*(8)C37 s(5.42%)p1.85(10.03%)d15.62(84.56%) 0.000013746 - 1.948878165 Hartree
455 RY*(9)C37 s(1.02%)p0.84(0.85%)d96.29(98.13%) 0.000008590 - 2.090555491 Hartree
456 RY*(10)C37 s(86.24%)p0.05(3.92%)d0.11(9.85%) 0.000001735 - 3.803823583 Hartree
457 RY*(1)C38 s(3.21%)p27.71(88.87%)d2.47(7.92%) 0.004040267 - 1.131825356 Hartree
458 RY*(2)C38 s(1.02%)p70.06(71.57%)d26.83(27.41%) 0.001386476 - 1.080872820 Hartree
459 RY*(3)C38 s(0.13%)p99.99(93.02%)d53.32(6.85%) 0.000978322 - 0.755843413 Hartree
460 RY*(4)C38 s(87.51%)p0.05(4.24%)d0.09(8.25%) 0.000395946 - 1.601599277 Hartree
461 RY*(5)C38 s(0.01%)p1.00(1.17%)d84.37(98.82%) 0.000251883 - 1.889928186 Hartree
462 RY*(6)C38 s(0.00%)p1.00(5.74%)d16.42(94.26%) 0.000098226 - 2.182893393 Hartree
463 RY*(7)C38 s(15.74%)p1.36(21.37%)d4.00(62.89%) 0.000052867 - 2.133031894 Hartree
464 RY*(8)C38 s(4.00%)p1.25(5.02%)d22.76(90.99%) 0.000013424 - 1.940264847 Hartree
465 RY*(9)C38 s(84.29%)p0.04(3.45%)d0.15(12.26%) 0.000002221 - 3.836970829 Hartree
466 RY*(10)C38 s(4.15%)p1.38(5.72%)d21.73(90.13%) 0.000005860 - 2.078382275 Hartree
467 RY*(1)C39 s(0.98%)p93.19(91.52%)d7.63(7.49%) 0.004320502 - 1.103165598 Hartree
468 RY*(2)C39 s(5.14%)p15.87(81.53%)d2.59(13.33%) 0.002129615 - 0.979328998 Hartree
469 RY*(3)C39 s(0.04%)p99.99(84.51%)d99.99(15.45%) 0.001040213 - 0.924738498 Hartree
470 RY*(4)C39 s(90.30%)p0.07(6.73%)d0.03(2.97%) 0.000513562 - 1.540931797 Hartree
471 RY*(5)C39 s(1.39%)p0.18(0.25%)d70.84(98.36%) 0.000242118 - 1.920725099 Hartree
472 RY*(6)C39 s(0.72%)p6.98(5.03%)d99.99(94.25%) 0.000106553 - 2.221856288 Hartree
473 RY*(7)C39 s(6.54%)p3.24(21.23%)d11.04(72.23%) 0.000081510 - 1.961589518 Hartree
474 RY*(8)C39 s(5.98%)p0.24(1.42%)d15.49(92.60%) 0.000017108 - 2.150477316 Hartree
475 RY*(9)C39 s(1.07%)p6.02(6.47%)d86.08(92.46%) 0.000009085 - 2.090721282 Hartree
476 RY*(10)C39 s(87.87%)p0.02(1.48%)d0.12(10.65%) 0.000004861 - 3.944539128 Hartree
477 RY*(1)H40 s(100.00%) 0.001280518 - 0.698175623 Hartree
478 RY*(1)H41 s(100.00%) 0.001728583 - 0.790143262 Hartree
479 RY*(1)H42 s(100.00%) 0.001896187 - 0.768397745 Hartree
480 RY*(1)H43 s(100.00%) 0.001209745 - 0.661244275 Hartree
481 RY*(1)H44 s(100.00%) 0.001868374 - 0.684941144 Hartree
482 RY*(1)H45 s(100.00%) 0.001186205 - 0.659759693 Hartree
483 RY*(1)H46 s(100.00%) 0.001859477 - 0.686739878 Hartree
484 RY*(1)H47 s(100.00%) 0.001275140 - 0.661208523 Hartree
485 RY*(1)H48 s(100.00%) 0.001946897 - 0.775152335 Hartree
486 RY*(1)H49 s(100.00%) 0.001743893 - 0.773562445 Hartree
487 RY*(1)H50 s(100.00%) 0.003398261 - 0.834410441 Hartree
488 RY*(1)C51 s(14.52%)p5.20(75.52%)d0.69(9.96%) 0.003345873 - 1.187099251 Hartree
489 RY*(2)C51 s(17.99%)p3.98(71.64%)d0.58(10.37%) 0.002224668 - 1.195920557 Hartree
490 RY*(3)C51 s(0.29%)p99.99(97.79%)d6.54(1.92%) 0.001648570 - 0.904226480 Hartree
491 RY*(4)C51 s(50.57%)p0.48(24.06%)d0.50(25.36%) 0.000911147 - 1.520395936 Hartree
492 RY*(5)C51 s(0.05%)p3.14(0.16%)d99.99(99.79%) 0.000335167 - 1.957779106 Hartree
493 RY*(6)C51 s(0.67%)p20.34(13.59%)d99.99(85.74%) 0.000228718 - 1.982650713 Hartree
494 RY*(7)C51 s(9.80%)p0.62(6.10%)d8.58(84.10%) 0.000156686 - 2.054568011 Hartree
495 RY*(8)C51 s(6.20%)p0.34(2.11%)d14.79(91.69%) 0.000150861 - 2.192929052 Hartree
496 RY*(9)C51 s(1.35%)p6.71(9.09%)d66.14(89.56%) 0.000088188 - 1.917525808 Hartree
497 RY*(10)C51 s(98.57%)p0.00(0.12%)d0.01(1.31%) 0.000009332 - 4.202637265 Hartree
498 RY*(1)C52 s(0.92%)p99.99(92.18%)d7.54(6.91%) 0.004688931 - 1.125638294 Hartree
499 RY*(2)C52 s(0.57%)p99.99(82.75%)d29.06(16.67%) 0.001863450 - 0.970648885 Hartree
500 RY*(3)C52 s(0.56%)p99.99(89.14%)d18.39(10.30%) 0.001104330 - 0.828087470 Hartree
501 RY*(4)C52 s(87.99%)p0.03(2.99%)d0.10(9.02%) 0.000592616 - 1.625954874 Hartree
502 RY*(5)C52 s(4.14%)p0.13(0.53%)d23.02(95.33%) 0.000253554 - 1.915707829 Hartree
503 RY*(6)C52 s(1.34%)p3.55(4.77%)d69.95(93.89%) 0.000134273 - 2.187162126 Hartree
504 RY*(7)C52 s(11.66%)p1.52(17.72%)d6.06(70.62%) 0.000036922 - 2.134461392 Hartree
505 RY*(8)C52 s(5.44%)p1.10(6.00%)d16.29(88.56%) 0.000039797 - 2.134547257 Hartree
506 RY*(9)C52 s(1.49%)p0.90(1.34%)d65.38(97.17%) 0.000011992 - 2.076892733 Hartree
507 RY*(10)C52 s(85.95%)p0.03(2.74%)d0.13(11.30%) 0.000005292 - 3.815593041 Hartree
508 RY*(1)C53 s(4.09%)p21.65(88.50%)d1.81(7.41%) 0.003747648 - 1.127842789 Hartree
509 RY*(2)C53 s(1.22%)p59.47(72.49%)d21.56(26.29%) 0.001421674 - 1.075135473 Hartree
510 RY*(3)C53 s(0.11%)p99.99(93.83%)d54.29(6.06%) 0.001014171 - 0.755968767 Hartree
511 RY*(4)C53 s(83.04%)p0.05(3.79%)d0.16(13.18%) 0.000398949 - 1.642514572 Hartree
512 RY*(5)C53 s(0.00%)p1.00(0.86%)d99.99(99.13%) 0.000243480 - 1.890539076 Hartree
513 RY*(6)C53 s(1.25%)p4.48(5.60%)d74.42(93.15%) 0.000095116 - 2.191426128 Hartree
514 RY*(7)C53 s(14.18%)p1.45(20.52%)d4.60(65.30%) 0.000055853 - 2.102440928 Hartree
515 RY*(8)C53 s(8.95%)p1.21(10.79%)d8.97(80.27%) 0.000021538 - 1.928335430 Hartree
516 RY*(9)C53 s(0.30%)p1.71(0.51%)d99.99(99.20%) 0.000012143 - 2.069897921 Hartree
517 RY*(10)C53 s(86.91%)p0.04(3.28%)d0.11(9.81%) 0.000002958 - 3.878363534 Hartree
518 RY*(1)C54 s(3.06%)p29.01(88.67%)d2.71(8.28%) 0.003904087 - 1.146428497 Hartree
519 RY*(2)C54 s(0.84%)p84.55(71.13%)d33.31(28.03%) 0.001380169 - 1.084011408 Hartree
520 RY*(3)C54 s(0.01%)p99.99(92.50%)d99.99(7.48%) 0.000933257 - 0.766242840 Hartree
521 RY*(4)C54 s(89.20%)p0.04(3.93%)d0.08(6.87%) 0.000369059 - 1.595517464 Hartree
522 RY*(5)C54 s(0.03%)p44.15(1.54%)d99.99(98.43%) 0.000242175 - 1.888031615 Hartree
523 RY*(6)C54 s(0.05%)p99.99(5.99%)d99.99(93.97%) 0.000097164 - 2.181867570 Hartree
524 RY*(7)C54 s(16.31%)p1.34(21.92%)d3.79(61.77%) 0.000050295 - 2.129859838 Hartree
525 RY*(8)C54 s(6.22%)p1.47(9.14%)d13.60(84.64%) 0.000012226 - 1.959032754 Hartree
526 RY*(9)C54 s(78.24%)p0.04(3.38%)d0.23(18.39%) 0.000001351 - 3.715513928 Hartree
527 RY*(10)C54 s(6.09%)p0.32(1.97%)d15.11(91.94%) 0.000009065 - 2.171638126 Hartree
528 RY*(1)C55 s(4.47%)p19.73(88.30%)d1.61(7.23%) 0.003789419 - 1.130737483 Hartree
529 RY*(2)C55 s(0.80%)p93.62(75.22%)d29.84(23.98%) 0.001499099 - 1.044182047 Hartree
530 RY*(3)C55 s(0.00%)p1.00(93.94%)d0.06(6.05%) 0.001070348 - 0.761227846 Hartree
531 RY*(4)C55 s(83.31%)p0.04(3.59%)d0.16(13.10%) 0.000411550 - 1.658730694 Hartree
532 RY*(5)C55 s(0.02%)p47.66(0.92%)d99.99(99.07%) 0.000238087 - 1.893017033 Hartree
533 RY*(6)C55 s(0.32%)p15.21(4.86%)d99.99(94.82%) 0.000094586 - 2.205268065 Hartree
534 RY*(7)C55 s(12.67%)p1.58(19.98%)d5.32(67.35%) 0.000063985 - 2.084957483 Hartree
535 RY*(8)C55 s(6.33%)p1.15(7.31%)d13.64(86.36%) 0.000026562 - 1.917296250 Hartree
536 RY*(9)C55 s(2.23%)p1.56(3.48%)d42.21(94.28%) 0.000007520 - 2.081086949 Hartree
537 RY*(10)C55 s(89.88%)p0.03(2.57%)d0.08(7.55%) 0.000003736 - 3.946556020 Hartree
538 RY*(1)C56 s(0.52%)p99.99(92.63%)d13.20(6.86%) 0.004703668 - 1.128820128 Hartree
539 RY*(2)C56 s(1.30%)p63.09(82.28%)d12.58(16.41%) 0.001848870 - 0.971596390 Hartree
540 RY*(3)C56 s(0.79%)p99.99(89.64%)d12.05(9.56%) 0.001074884 - 0.819321561 Hartree
541 RY*(4)C56 s(88.00%)p0.04(3.18%)d0.10(8.82%) 0.000629225 - 1.619501744 Hartree
542 RY*(5)C56 s(3.10%)p0.20(0.63%)d31.08(96.27%) 0.000251301 - 1.918592936 Hartree
543 RY*(6)C56 s(1.47%)p3.58(5.27%)d63.33(93.26%) 0.000129698 - 2.179715828 Hartree
544 RY*(7)C56 s(8.34%)p1.70(14.22%)d9.28(77.43%) 0.000043511 - 2.137831593 Hartree
545 RY*(8)C56 s(11.83%)p0.60(7.09%)d6.86(81.08%) 0.000032715 - 2.216918504 Hartree
546 RY*(9)C56 s(82.66%)p0.04(3.44%)d0.17(13.90%) 0.000003968 - 3.710283493 Hartree
547 RY*(10)C56 s(2.04%)p0.87(1.77%)d47.08(96.19%) 0.000011891 - 2.114962279 Hartree
548 RY*(1)H57 s(100.00%) 0.002050310 - 0.688446527 Hartree
549 RY*(1)H58 s(100.00%) 0.001393133 - 0.758023587 Hartree
550 RY*(1)H59 s(100.00%) 0.001886607 - 0.808733708 Hartree
551 RY*(1)H60 s(100.00%) 0.001201155 - 0.671218784 Hartree
552 RY*(1)H61 s(100.00%) 0.001956406 - 0.687490193 Hartree
553 RY*(1)H62 s(100.00%) 0.001181400 - 0.664430827 Hartree
554 RY*(1)H63 s(100.00%) 0.001313067 - 0.752066789 Hartree
555 RY*(1)H64 s(100.00%) 0.001199653 - 0.666601000 Hartree
556 RY*(1)H65 s(100.00%) 0.001371740 - 0.820125666 Hartree
557 RY*(1)H66 s(100.00%) 0.002069371 - 0.686109269 Hartree
558 RY*(1)H67 s(100.00%) 0.002649620 - 0.807823437 Hartree
559 RY*(1)C68 s(4.26%)p19.38(82.65%)d3.07(13.09%) 0.001958616 - 0.939149696 Hartree
560 RY*(2)C68 s(7.28%)p10.69(77.83%)d2.05(14.89%) 0.000860388 - 0.979852168 Hartree
561 RY*(3)C68 s(14.00%)p5.43(76.00%)d0.71(10.01%) 0.000500234 - 0.854378922 Hartree
562 RY*(4)C68 s(47.25%)p0.51(24.15%)d0.61(28.60%) 0.000138108 - 1.433738468 Hartree
563 RY*(5)C68 s(13.97%)p1.33(18.58%)d4.83(67.45%) 0.000082895 - 1.768209176 Hartree
564 RY*(6)C68 s(3.30%)p1.02(3.37%)d28.32(93.34%) 0.000012221 - 1.996849444 Hartree
565 RY*(7)C68 s(2.20%)p1.44(3.17%)d42.99(94.62%) 0.000017064 - 2.063924044 Hartree
566 RY*(8)C68 s(10.36%)p0.97(10.03%)d7.68(79.61%) 0.000008648 - 1.891069749 Hartree
567 RY*(9)C68 s(95.90%)p0.02(1.75%)d0.02(2.35%) 0.000001477 - 4.043559457 Hartree
568 RY*(10)C68 s(1.51%)p1.77(2.67%)d63.41(95.82%) 0.000007842 - 1.924602334 Hartree
569 RY*(1)H69 s(100.00%) 0.001382038 - 0.738339786 Hartree
570 RY*(1)H70 s(100.00%) 0.000757082 - 0.657284704 Hartree
571 RY*(1)H71 s(100.00%) 0.001192836 - 0.713747934 Hartree
572 RY*(1)H72 s(100.00%) 0.001925678 - 0.631491134 Hartree
573 RY*(1)C73 s(4.44%)p19.15(84.96%)d2.39(10.60%) 0.002007830 - 0.909260081 Hartree
574 RY*(2)C73 s(1.57%)p57.77(90.46%)d5.09(7.98%) 0.001404968 - 0.829382265 Hartree
575 RY*(3)C73 s(34.08%)p1.72(58.70%)d0.21(7.22%) 0.000641190 - 0.924450924 Hartree
576 RY*(4)C73 s(2.55%)p4.32(11.01%)d33.94(86.44%) 0.000178035 - 1.877662838 Hartree
577 RY*(5)C73 s(44.72%)p0.80(35.85%)d0.43(19.43%) 0.000126499 - 1.367521575 Hartree
578 RY*(6)C73 s(1.57%)p1.96(3.07%)d60.72(95.36%) 0.000007406 - 1.994025594 Hartree
579 RY*(7)C73 s(6.10%)p1.33(8.09%)d14.07(85.81%) 0.000014298 - 1.901976515 Hartree
580 RY*(8)C73 s(6.45%)p0.74(4.80%)d13.76(88.75%) 0.000009371 - 2.030590726 Hartree
581 RY*(9)C73 s(1.75%)p0.76(1.33%)d55.24(96.92%) 0.000009205 - 1.933041093 Hartree
582 RY*(10)C73 s(96.81%)p0.02(1.93%)d0.01(1.26%) 0.000001342 - 4.011600075 Hartree
583 RY*(1)H74 s(100.00%) 0.001131679 - 0.735613536 Hartree
584 RY*(1)H75 s(100.00%) 0.000994566 - 0.655013618 Hartree
585 RY*(1)H76 s(100.00%) 0.001325717 - 0.671947795 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-O2 1, 2 1.980892651 - -0.777394898 Hartree
2 BD(1)C1-C68 3, 4 1.989559598 - -0.602031713 Hartree
3 BD(1)C1-H72 5, 6 1.972413618 - -0.490559116 Hartree
4 BD(1)C1-C73 7, 8 1.989352922 - -0.599687973 Hartree
5 BD(1)O2-C3 9, 10 1.990221908 - -0.862920752 Hartree
6 BD(1)C3-C4 11, 12 1.965768406 - -0.676571335 Hartree
7 BD(1)C3-C8 13, 14 1.978843137 - -0.684074511 Hartree
8 BD(2)C3-C8 15, 16 1.653942281 - -0.235341107 Hartree
9 BD(1)C4-C5 17, 18 1.964831432 - -0.676368459 Hartree
10 BD(2)C4-C5 19, 20 1.649879780 - -0.233716123 Hartree
11 BD(1)C4-C23 21, 22 1.967097308 - -0.609493480 Hartree
12 BD(1)C5-C6 23, 24 1.978935485 - -0.688637897 Hartree
13 BD(1)C5-O12 25, 26 1.990729195 - -0.874243958 Hartree
14 BD(1)C6-C7 27, 28 1.975610665 - -0.677987844 Hartree
15 BD(2)C6-C7 29, 30 1.703566268 - -0.236043631 Hartree
16 BD(1)C6-H11 31, 32 1.978500279 - -0.514794548 Hartree
17 BD(1)C7-C8 33, 34 1.976069335 - -0.677739138 Hartree
18 BD(1)C7-H10 35, 36 1.981463380 - -0.508974241 Hartree
19 BD(1)C8-H9 37, 38 1.978677385 - -0.509789804 Hartree
20 BD(1)O12-C13 39, 40 1.986027120 - -0.796461538 Hartree
21 BD(1)C13-H14 41, 42 1.971936986 - -0.495892178 Hartree
22 BD(1)C13-C15 43, 44 1.989382865 - -0.608158066 Hartree
23 BD(1)C13-C19 45, 46 1.989088656 - -0.605989566 Hartree
24 BD(1)C15-H16 47, 48 1.988083229 - -0.495897233 Hartree
25 BD(1)C15-H17 49, 50 1.989704388 - -0.500341352 Hartree
26 BD(1)C15-H18 51, 52 1.981934981 - -0.498580050 Hartree
27 BD(1)C19-H20 53, 54 1.989951219 - -0.502305661 Hartree
28 BD(1)C19-H21 55, 56 1.987670231 - -0.495480718 Hartree
29 BD(1)C19-H22 57, 58 1.983185599 - -0.498018091 Hartree
30 BD(1)C23-C24 59, 60 1.970653392 - -0.669679836 Hartree
31 BD(2)C23-C24 61, 62 1.639901799 - -0.223501176 Hartree
32 BD(1)C23-C28 63, 64 1.969397252 - -0.668386421 Hartree
33 BD(1)C24-C25 65, 66 1.976777782 - -0.674597776 Hartree
34 BD(1)C24-P33 67, 68 1.961673584 - -0.511260743 Hartree
35 BD(1)C25-C26 69, 70 1.978331450 - -0.676094879 Hartree
36 BD(2)C25-C26 71, 72 1.670288428 - -0.232404310 Hartree
37 BD(1)C25-H32 73, 74 1.981171750 - -0.504915610 Hartree
38 BD(1)C26-C27 75, 76 1.980419612 - -0.675997717 Hartree
39 BD(1)C26-H31 77, 78 1.982843784 - -0.507694965 Hartree
40 BD(1)C27-C28 79, 80 1.979052588 - -0.676188111 Hartree
41 BD(2)C27-C28 81, 82 1.666662711 - -0.232047986 Hartree
42 BD(1)C27-H30 83, 84 1.982796374 - -0.509285837 Hartree
43 BD(1)C28-H29 85, 86 1.981618102 - -0.503737905 Hartree
44 BD(1)P33-C34 87, 88 1.951843379 - -0.476368582 Hartree
45 BD(1)P33-C51 89, 90 1.964621949 - -0.483778877 Hartree
46 BD(1)C34-C35 91, 92 1.983422461 - -0.571080157 Hartree
47 BD(1)C34-C39 93, 94 1.980217532 - -0.565278589 Hartree
48 BD(1)C34-H50 95, 96 1.969505267 - -0.463236319 Hartree
49 BD(1)C35-C36 97, 98 1.980892631 - -0.563072074 Hartree
50 BD(1)C35-H48 99, 100 1.981830609 - -0.470074024 Hartree
51 BD(1)C35-H49 101, 102 1.981642634 - -0.470793273 Hartree
52 BD(1)C36-C37 103, 104 1.985479884 - -0.566596642 Hartree
53 BD(1)C36-H46 105, 106 1.981889674 - -0.469228032 Hartree
54 BD(1)C36-H47 107, 108 1.982122131 - -0.471841266 Hartree
55 BD(1)C37-C38 109, 110 1.985448754 - -0.566721387 Hartree
56 BD(1)C37-H44 111, 112 1.981513810 - -0.469929477 Hartree
57 BD(1)C37-H45 113, 114 1.982397944 - -0.472783202 Hartree
58 BD(1)C38-C39 115, 116 1.982383414 - -0.563960331 Hartree
59 BD(1)C38-H42 117, 118 1.981385049 - -0.469521687 Hartree
60 BD(1)C38-H43 119, 120 1.982017071 - -0.471805366 Hartree
61 BD(1)C39-H40 121, 122 1.981964389 - -0.466903239 Hartree
62 BD(1)C39-H41 123, 124 1.980948253 - -0.469081525 Hartree
63 BD(1)C51-C52 125, 126 1.980542186 - -0.566188447 Hartree
64 BD(1)C51-C56 127, 128 1.980447373 - -0.563722651 Hartree
65 BD(1)C51-H67 129, 130 1.977860878 - -0.475948225 Hartree
66 BD(1)C52-C53 131, 132 1.985813130 - -0.563321393 Hartree
67 BD(1)C52-H65 133, 134 1.982257375 - -0.475664198 Hartree
68 BD(1)C52-H66 135, 136 1.979607616 - -0.467691428 Hartree
69 BD(1)C53-C54 137, 138 1.985095848 - -0.560783373 Hartree
70 BD(1)C53-H63 139, 140 1.980003652 - -0.464088015 Hartree
71 BD(1)C53-H64 141, 142 1.981796009 - -0.467307631 Hartree
72 BD(1)C54-C55 143, 144 1.985367869 - -0.559384401 Hartree
73 BD(1)C54-H61 145, 146 1.982785369 - -0.464439735 Hartree
74 BD(1)C54-H62 147, 148 1.982698541 - -0.467205575 Hartree
75 BD(1)C55-C56 149, 150 1.985689949 - -0.559061046 Hartree
76 BD(1)C55-H59 151, 152 1.979758440 - -0.459861830 Hartree
77 BD(1)C55-H60 153, 154 1.981423902 - -0.463958707 Hartree
78 BD(1)C56-H57 155, 156 1.979709895 - -0.464878986 Hartree
79 BD(1)C56-H58 157, 158 1.982574541 - -0.468607063 Hartree
80 BD(1)C68-H69 159, 160 1.988221034 - -0.490708170 Hartree
81 BD(1)C68-H70 161, 162 1.982187426 - -0.493568604 Hartree
82 BD(1)C68-H71 163, 164 1.989152722 - -0.493150812 Hartree
83 BD(1)C73-H74 165, 166 1.990130518 - -0.496366813 Hartree
84 BD(1)C73-H75 167, 168 1.983326631 - -0.492952189 Hartree
85 BD(1)C73-H76 169, 170 1.988209718 - -0.490300628 Hartree
86 CR(1)C1 171 1.999122340 - -10.118225073 Hartree
87 CR(1)O2 172 1.999725480 - -18.940258109 Hartree
88 CR(1)C3 173 1.998701728 - -10.096663672 Hartree
89 CR(1)C4 174 1.998845472 - -10.026836054 Hartree
90 CR(1)C5 175 1.998710476 - -10.101955143 Hartree
91 CR(1)C6 176 1.999008352 - -10.028630467 Hartree
92 CR(1)C7 177 1.999107535 - -10.037955904 Hartree
93 CR(1)C8 178 1.998992353 - -10.025112909 Hartree
94 CR(1)O12 179 1.999724962 - -18.950466865 Hartree
95 CR(1)C13 180 1.999134606 - -10.125073541 Hartree
96 CR(1)C15 181 1.999398721 - -10.049609356 Hartree
97 CR(1)C19 182 1.999395629 - -10.049971966 Hartree
98 CR(1)C23 183 1.998938527 - -10.033684088 Hartree
99 CR(1)C24 184 1.998868709 - -10.034228918 Hartree
100 CR(1)C25 185 1.999017898 - -10.028118582 Hartree
101 CR(1)C26 186 1.999076850 - -10.032342192 Hartree
102 CR(1)C27 187 1.999080194 - -10.033636245 Hartree
103 CR(1)C28 188 1.999002955 - -10.028403613 Hartree
104 CR(1)P33 189 1.999999076 - -76.080789014 Hartree
105 CR(2)P33 190 1.999049668 - -7.296794264 Hartree
106 CR(3)P33 191 1.999855280 - -4.674035219 Hartree
107 CR(4)P33 192 1.999839039 - -4.674363043 Hartree
108 CR(5)P33 193 1.999864466 - -4.672619399 Hartree
109 CR(1)C34 194 1.999202962 - -10.039720558 Hartree
110 CR(1)C35 195 1.999279031 - -10.027894601 Hartree
111 CR(1)C36 196 1.999327417 - -10.033210491 Hartree
112 CR(1)C37 197 1.999326383 - -10.033124946 Hartree
113 CR(1)C38 198 1.999325718 - -10.032875201 Hartree
114 CR(1)C39 199 1.999293271 - -10.027585139 Hartree
115 CR(1)C51 200 1.999248509 - -10.042918910 Hartree
116 CR(1)C52 201 1.999301170 - -10.031492891 Hartree
117 CR(1)C53 202 1.999325670 - -10.027115899 Hartree
118 CR(1)C54 203 1.999331022 - -10.027961162 Hartree
119 CR(1)C55 204 1.999324718 - -10.023819192 Hartree
120 CR(1)C56 205 1.999303791 - -10.027713061 Hartree
121 CR(1)C68 206 1.999398289 - -10.043426763 Hartree
122 CR(1)C73 207 1.999396934 - -10.044024790 Hartree
123 LP(1)O2 208 1.949016091 - -0.459601468 Hartree
124 LP(2)O2 209 1.882823243 - -0.332650559 Hartree
125 LP(1)O12 210 1.953710698 - -0.492443768 Hartree
126 LP(2)O12 211 1.858614210 - -0.308004946 Hartree
127 LP(1)P33 212 1.941521961 - -0.356157784 Hartree
128 RY*(1)C1 213 0.004711344 - 0.752662129 Hartree
129 RY*(2)C1 214 0.002919845 - 1.194274002 Hartree
130 RY*(3)C1 215 0.002913471 - 0.986571812 Hartree
131 RY*(4)C1 216 0.001266609 - 1.882734291 Hartree
132 RY*(5)C1 217 0.000678168 - 2.205468607 Hartree
133 RY*(6)C1 218 0.000500785 - 1.771809361 Hartree
134 RY*(7)C1 219 0.000386972 - 1.720875462 Hartree
135 RY*(8)C1 220 0.000185199 - 2.037016658 Hartree
136 RY*(9)C1 221 0.000027981 - 4.276255108 Hartree
137 RY*(10)C1 222 0.000029039 - 1.888453196 Hartree
138 RY*(1)O2 223 0.003068965 - 1.252863077 Hartree
139 RY*(2)O2 224 0.002478282 - 1.301646730 Hartree
140 RY*(3)O2 225 0.000579978 - 1.684674785 Hartree
141 RY*(4)O2 226 0.000232957 - 2.479229621 Hartree
142 RY*(5)O2 227 0.000221485 - 2.194605371 Hartree
143 RY*(6)O2 228 0.000113137 - 2.543173503 Hartree
144 RY*(7)O2 229 0.000079605 - 2.899949549 Hartree
145 RY*(8)O2 230 0.000029697 - 2.209618306 Hartree
146 RY*(9)O2 231 0.000027062 - 2.037208253 Hartree
147 RY*(10)O2 232 0.000027942 - 2.675088385 Hartree
148 RY*(1)C3 233 0.006962018 - 1.155208532 Hartree
149 RY*(2)C3 234 0.005433576 - 1.097416506 Hartree
150 RY*(3)C3 235 0.002111694 - 1.055673344 Hartree
151 RY*(4)C3 236 0.001800940 - 1.949044354 Hartree
152 RY*(5)C3 237 0.001371905 - 2.001862579 Hartree
153 RY*(6)C3 238 0.000845824 - 1.965718610 Hartree
154 RY*(7)C3 239 0.000722689 - 1.754796007 Hartree
155 RY*(8)C3 240 0.000203313 - 2.256303952 Hartree
156 RY*(9)C3 241 0.000093750 - 3.703840677 Hartree
157 RY*(10)C3 242 0.000027533 - 2.722217125 Hartree
158 RY*(1)C4 243 0.005268507 - 1.339564414 Hartree
159 RY*(2)C4 244 0.004206378 - 0.910035829 Hartree
160 RY*(3)C4 245 0.003356678 - 0.989770263 Hartree
161 RY*(4)C4 246 0.000985229 - 1.292711754 Hartree
162 RY*(5)C4 247 0.000574696 - 2.106971849 Hartree
163 RY*(6)C4 248 0.000462817 - 2.321999972 Hartree
164 RY*(7)C4 249 0.000135043 - 2.121840273 Hartree
165 RY*(8)C4 250 0.000075779 - 2.592433681 Hartree
166 RY*(9)C4 251 0.000048506 - 2.460833721 Hartree
167 RY*(10)C4 252 0.000042916 - 4.134153198 Hartree
168 RY*(1)C5 253 0.007039639 - 1.084623226 Hartree
169 RY*(2)C5 254 0.005134187 - 1.154787855 Hartree
170 RY*(3)C5 255 0.002081927 - 1.908976932 Hartree
171 RY*(4)C5 256 0.001587443 - 1.654693869 Hartree
172 RY*(5)C5 257 0.001193074 - 1.201663698 Hartree
173 RY*(6)C5 258 0.000861304 - 1.966084253 Hartree
174 RY*(7)C5 259 0.000559666 - 1.902662402 Hartree
175 RY*(8)C5 260 0.000209373 - 2.184579604 Hartree
176 RY*(9)C5 261 0.000097525 - 3.832938414 Hartree
177 RY*(10)C5 262 0.000020170 - 2.563402224 Hartree
178 RY*(1)C6 263 0.003692091 - 1.325598917 Hartree
179 RY*(2)C6 264 0.002996074 - 0.807378599 Hartree
180 RY*(3)C6 265 0.000832024 - 0.781025432 Hartree
181 RY*(4)C6 266 0.000558759 - 1.904427496 Hartree
182 RY*(5)C6 267 0.000366270 - 1.308892529 Hartree
183 RY*(6)C6 268 0.000081544 - 2.321369068 Hartree
184 RY*(7)C6 269 0.000052345 - 3.051253022 Hartree
185 RY*(8)C6 270 0.000037039 - 2.602004812 Hartree
186 RY*(9)C6 271 0.000027309 - 2.040474516 Hartree
187 RY*(10)C6 272 0.000012609 - 2.866137902 Hartree
188 RY*(1)C7 273 0.004814818 - 1.298383710 Hartree
189 RY*(2)C7 274 0.003079710 - 0.721001678 Hartree
190 RY*(3)C7 275 0.000871931 - 1.933035162 Hartree
191 RY*(4)C7 276 0.000470316 - 0.778470954 Hartree
192 RY*(5)C7 277 0.000281215 - 1.209129886 Hartree
193 RY*(6)C7 278 0.000100295 - 2.384256880 Hartree
194 RY*(7)C7 279 0.000046300 - 3.458532002 Hartree
195 RY*(8)C7 280 0.000009260 - 2.317523737 Hartree
196 RY*(9)C7 281 0.000013433 - 2.571744396 Hartree
197 RY*(10)C7 282 0.000015145 - 1.951290115 Hartree
198 RY*(1)C8 283 0.003867402 - 1.300030713 Hartree
199 RY*(2)C8 284 0.003104882 - 0.805967474 Hartree
200 RY*(3)C8 285 0.000827264 - 0.777937649 Hartree
201 RY*(4)C8 286 0.000566772 - 1.904057988 Hartree
202 RY*(5)C8 287 0.000382717 - 1.350326975 Hartree
203 RY*(6)C8 288 0.000079238 - 2.359962305 Hartree
204 RY*(7)C8 289 0.000049998 - 3.291436931 Hartree
205 RY*(8)C8 290 0.000030395 - 2.398264913 Hartree
206 RY*(9)C8 291 0.000018647 - 2.333979188 Hartree
207 RY*(10)C8 292 0.000014264 - 2.489230787 Hartree
208 RY*(1)H9 293 0.000998524 - 0.693302934 Hartree
209 RY*(1)H10 294 0.000834937 - 0.571901043 Hartree
210 RY*(1)H11 295 0.000923747 - 0.723210740 Hartree
211 RY*(1)O12 296 0.003014835 - 1.274967177 Hartree
212 RY*(2)O12 297 0.002527517 - 1.264081136 Hartree
213 RY*(3)O12 298 0.000720767 - 1.781054502 Hartree
214 RY*(4)O12 299 0.000258645 - 2.418521116 Hartree
215 RY*(5)O12 300 0.000242445 - 2.182634826 Hartree
216 RY*(6)O12 301 0.000103855 - 2.719547023 Hartree
217 RY*(7)O12 302 0.000069406 - 2.737183765 Hartree
218 RY*(8)O12 303 0.000032455 - 2.453234199 Hartree
219 RY*(9)O12 304 0.000029704 - 2.301303843 Hartree
220 RY*(10)O12 305 0.000021917 - 2.156172752 Hartree
221 RY*(1)C13 306 0.004685169 - 0.759680536 Hartree
222 RY*(2)C13 307 0.003071262 - 1.183355326 Hartree
223 RY*(3)C13 308 0.002628912 - 0.936457046 Hartree
224 RY*(4)C13 309 0.001245805 - 1.910371187 Hartree
225 RY*(5)C13 310 0.000716329 - 2.152106767 Hartree
226 RY*(6)C13 311 0.000517610 - 1.690052555 Hartree
227 RY*(7)C13 312 0.000426166 - 1.825254823 Hartree
228 RY*(8)C13 313 0.000207167 - 2.032894629 Hartree
229 RY*(9)C13 314 0.000026509 - 1.904331148 Hartree
230 RY*(10)C13 315 0.000029540 - 4.296330982 Hartree
231 RY*(1)H14 316 0.001891393 - 0.622080126 Hartree
232 RY*(1)C15 317 0.001908907 - 0.928206839 Hartree
233 RY*(2)C15 318 0.000850059 - 0.983730140 Hartree
234 RY*(3)C15 319 0.000573423 - 0.818479666 Hartree
235 RY*(4)C15 320 0.000127426 - 1.446994698 Hartree
236 RY*(5)C15 321 0.000096145 - 1.736373561 Hartree
237 RY*(6)C15 322 0.000011923 - 1.686897517 Hartree
238 RY*(7)C15 323 0.000014781 - 2.187549717 Hartree
239 RY*(8)C15 324 0.000006300 - 1.979983562 Hartree
240 RY*(9)C15 325 0.000001465 - 3.990892943 Hartree
241 RY*(10)C15 326 0.000007304 - 2.021256205 Hartree
242 RY*(1)H16 327 0.001204363 - 0.683316148 Hartree
243 RY*(1)H17 328 0.001130819 - 0.713112211 Hartree
244 RY*(1)H18 329 0.000781121 - 0.652183467 Hartree
245 RY*(1)C19 330 0.001954478 - 0.899044184 Hartree
246 RY*(2)C19 331 0.001234074 - 0.860013769 Hartree
247 RY*(3)C19 332 0.000636947 - 0.875005273 Hartree
248 RY*(4)C19 333 0.000163524 - 1.751698958 Hartree
249 RY*(5)C19 334 0.000117896 - 1.501772604 Hartree
250 RY*(6)C19 335 0.000009595 - 1.950770589 Hartree
251 RY*(7)C19 336 0.000011529 - 1.928740050 Hartree
252 RY*(8)C19 337 0.000008950 - 2.070252619 Hartree
253 RY*(9)C19 338 0.000009889 - 1.921396473 Hartree
254 RY*(10)C19 339 0.000001037 - 3.975370110 Hartree
255 RY*(1)H20 340 0.000959268 - 0.732345177 Hartree
256 RY*(1)H21 341 0.001404158 - 0.738326189 Hartree
257 RY*(1)H22 342 0.000953318 - 0.651228948 Hartree
258 RY*(1)C23 343 0.007945180 - 1.303153299 Hartree
259 RY*(2)C23 344 0.004708968 - 0.837396850 Hartree
260 RY*(3)C23 345 0.003164422 - 1.007803157 Hartree
261 RY*(4)C23 346 0.001161323 - 1.142234334 Hartree
262 RY*(5)C23 347 0.000642307 - 1.965618092 Hartree
263 RY*(6)C23 348 0.000493719 - 2.418921214 Hartree
264 RY*(7)C23 349 0.000154565 - 2.122360445 Hartree
265 RY*(8)C23 350 0.000060630 - 4.384695920 Hartree
266 RY*(9)C23 351 0.000069138 - 2.461901660 Hartree
267 RY*(10)C23 352 0.000067838 - 2.400946675 Hartree
268 RY*(1)C24 353 0.006742597 - 1.253918119 Hartree
269 RY*(2)C24 354 0.003493708 - 0.893018011 Hartree
270 RY*(3)C24 355 0.001674635 - 1.125641929 Hartree
271 RY*(4)C24 356 0.000973123 - 1.044735274 Hartree
272 RY*(5)C24 357 0.000611288 - 1.955256462 Hartree
273 RY*(6)C24 358 0.000311460 - 2.346317274 Hartree
274 RY*(7)C24 359 0.000167037 - 1.892918887 Hartree
275 RY*(8)C24 360 0.000100573 - 2.383679885 Hartree
276 RY*(9)C24 361 0.000044434 - 2.983362401 Hartree
277 RY*(10)C24 362 0.000016048 - 3.562845314 Hartree
278 RY*(1)C25 363 0.005777553 - 1.284777879 Hartree
279 RY*(2)C25 364 0.003212701 - 0.845543241 Hartree
280 RY*(3)C25 365 0.000791259 - 1.006595251 Hartree
281 RY*(4)C25 366 0.000653882 - 1.312858777 Hartree
282 RY*(5)C25 367 0.000561510 - 1.495453663 Hartree
283 RY*(6)C25 368 0.000099068 - 2.397966280 Hartree
284 RY*(7)C25 369 0.000052281 - 3.284928116 Hartree
285 RY*(8)C25 370 0.000048281 - 2.208564570 Hartree
286 RY*(9)C25 371 0.000016206 - 2.913965784 Hartree
287 RY*(10)C25 372 0.000026003 - 2.209930304 Hartree
288 RY*(1)C26 373 0.004905743 - 1.288020575 Hartree
289 RY*(2)C26 374 0.002789495 - 0.718179811 Hartree
290 RY*(3)C26 375 0.000629290 - 1.934590453 Hartree
291 RY*(4)C26 376 0.000501678 - 0.749246937 Hartree
292 RY*(5)C26 377 0.000255469 - 1.191050856 Hartree
293 RY*(6)C26 378 0.000109351 - 2.383202921 Hartree
294 RY*(7)C26 379 0.000045528 - 3.371360201 Hartree
295 RY*(8)C26 380 0.000016463 - 2.206038045 Hartree
296 RY*(9)C26 381 0.000007479 - 3.012186508 Hartree
297 RY*(10)C26 382 0.000001395 - 1.736718622 Hartree
298 RY*(1)C27 383 0.004683612 - 1.288529089 Hartree
299 RY*(2)C27 384 0.002951603 - 0.718207261 Hartree
300 RY*(3)C27 385 0.000656588 - 1.754970980 Hartree
301 RY*(4)C27 386 0.000522369 - 0.912726602 Hartree
302 RY*(5)C27 387 0.000279791 - 1.143678557 Hartree
303 RY*(6)C27 388 0.000101051 - 2.384997191 Hartree
304 RY*(7)C27 389 0.000045689 - 3.447555177 Hartree
305 RY*(8)C27 390 0.000014919 - 2.148039915 Hartree
306 RY*(9)C27 391 0.000008862 - 2.916345052 Hartree
307 RY*(10)C27 392 0.000002969 - 1.852234679 Hartree
308 RY*(1)C28 393 0.004860726 - 1.286318532 Hartree
309 RY*(2)C28 394 0.002479171 - 0.803571119 Hartree
310 RY*(3)C28 395 0.000806047 - 0.774719079 Hartree
311 RY*(4)C28 396 0.000644682 - 1.902934389 Hartree
312 RY*(5)C28 397 0.000492156 - 1.142022281 Hartree
313 RY*(6)C28 398 0.000115285 - 2.326933661 Hartree
314 RY*(7)C28 399 0.000049059 - 3.299606559 Hartree
315 RY*(8)C28 400 0.000034173 - 2.479007060 Hartree
316 RY*(9)C28 401 0.000016367 - 2.123052521 Hartree
317 RY*(10)C28 402 0.000011962 - 2.773746440 Hartree
318 RY*(1)H29 403 0.001036079 - 0.623748233 Hartree
319 RY*(1)H30 404 0.000907848 - 0.569781901 Hartree
320 RY*(1)H31 405 0.000925175 - 0.570864746 Hartree
321 RY*(1)H32 406 0.001471696 - 0.709982203 Hartree
322 RY*(1)P33 407 0.004257794 - 0.715867608 Hartree
323 RY*(2)P33 408 0.003742787 - 0.916561587 Hartree
324 RY*(3)P33 409 0.002576281 - 1.015570649 Hartree
325 RY*(4)P33 410 0.001820215 - 0.874530007 Hartree
326 RY*(5)P33 411 0.001256039 - 0.892458852 Hartree
327 RY*(6)P33 412 0.001119008 - 1.120990129 Hartree
328 RY*(7)P33 413 0.000875208 - 0.939942334 Hartree
329 RY*(8)P33 414 0.000589642 - 1.090231691 Hartree
330 RY*(9)P33 415 0.000309737 - 0.964002784 Hartree
331 RY*(10)P33 416 0.000004149 - 3.478680910 Hartree
332 RY*(1)C34 417 0.004380428 - 1.167571804 Hartree
333 RY*(2)C34 418 0.002456469 - 1.237651824 Hartree
334 RY*(3)C34 419 0.002138920 - 0.838036676 Hartree
335 RY*(4)C34 420 0.001181370 - 1.572844052 Hartree
336 RY*(5)C34 421 0.000265352 - 1.975382336 Hartree
337 RY*(6)C34 422 0.000263148 - 2.026474254 Hartree
338 RY*(7)C34 423 0.000192035 - 2.053932278 Hartree
339 RY*(8)C34 424 0.000095401 - 2.148059279 Hartree
340 RY*(9)C34 425 0.000086284 - 2.069888572 Hartree
341 RY*(10)C34 426 0.000008706 - 4.099342601 Hartree
342 RY*(1)C35 427 0.004429326 - 1.109810669 Hartree
343 RY*(2)C35 428 0.002427380 - 1.025612095 Hartree
344 RY*(3)C35 429 0.001145529 - 0.946775877 Hartree
345 RY*(4)C35 430 0.000603158 - 1.467220526 Hartree
346 RY*(5)C35 431 0.000237185 - 1.920963368 Hartree
347 RY*(6)C35 432 0.000106676 - 1.959831813 Hartree
348 RY*(7)C35 433 0.000076977 - 2.217172346 Hartree
349 RY*(8)C35 434 0.000006731 - 4.103952606 Hartree
350 RY*(9)C35 435 0.000014334 - 2.073703819 Hartree
351 RY*(10)C35 436 0.000014808 - 2.051009147 Hartree
352 RY*(1)C36 437 0.004091417 - 1.128788895 Hartree
353 RY*(2)C36 438 0.001392194 - 1.079476282 Hartree
354 RY*(3)C36 439 0.000991617 - 0.753296462 Hartree
355 RY*(4)C36 440 0.000385896 - 1.605961804 Hartree
356 RY*(5)C36 441 0.000247211 - 1.889258854 Hartree
357 RY*(6)C36 442 0.000098475 - 2.188079115 Hartree
358 RY*(7)C36 443 0.000052263 - 2.110698278 Hartree
359 RY*(8)C36 444 0.000015389 - 1.985375058 Hartree
360 RY*(9)C36 445 0.000002062 - 3.854497722 Hartree
361 RY*(10)C36 446 0.000009453 - 2.012016926 Hartree
362 RY*(1)C37 447 0.003722859 - 1.140926872 Hartree
363 RY*(2)C37 448 0.001330698 - 1.100252458 Hartree
364 RY*(3)C37 449 0.000916455 - 0.761184591 Hartree
365 RY*(4)C37 450 0.000353044 - 1.594116625 Hartree
366 RY*(5)C37 451 0.000243001 - 1.880874368 Hartree
367 RY*(6)C37 452 0.000097010 - 2.177151202 Hartree
368 RY*(7)C37 453 0.000052013 - 2.076966330 Hartree
369 RY*(8)C37 454 0.000013746 - 1.948878165 Hartree
370 RY*(9)C37 455 0.000008590 - 2.090555491 Hartree
371 RY*(10)C37 456 0.000001735 - 3.803823583 Hartree
372 RY*(1)C38 457 0.004040267 - 1.131825356 Hartree
373 RY*(2)C38 458 0.001386476 - 1.080872820 Hartree
374 RY*(3)C38 459 0.000978322 - 0.755843413 Hartree
375 RY*(4)C38 460 0.000395946 - 1.601599277 Hartree
376 RY*(5)C38 461 0.000251883 - 1.889928186 Hartree
377 RY*(6)C38 462 0.000098226 - 2.182893393 Hartree
378 RY*(7)C38 463 0.000052867 - 2.133031894 Hartree
379 RY*(8)C38 464 0.000013424 - 1.940264847 Hartree
380 RY*(9)C38 465 0.000002221 - 3.836970829 Hartree
381 RY*(10)C38 466 0.000005860 - 2.078382275 Hartree
382 RY*(1)C39 467 0.004320502 - 1.103165598 Hartree
383 RY*(2)C39 468 0.002129615 - 0.979328998 Hartree
384 RY*(3)C39 469 0.001040213 - 0.924738498 Hartree
385 RY*(4)C39 470 0.000513562 - 1.540931797 Hartree
386 RY*(5)C39 471 0.000242118 - 1.920725099 Hartree
387 RY*(6)C39 472 0.000106553 - 2.221856288 Hartree
388 RY*(7)C39 473 0.000081510 - 1.961589518 Hartree
389 RY*(8)C39 474 0.000017108 - 2.150477316 Hartree
390 RY*(9)C39 475 0.000009085 - 2.090721282 Hartree
391 RY*(10)C39 476 0.000004861 - 3.944539128 Hartree
392 RY*(1)H40 477 0.001280518 - 0.698175623 Hartree
393 RY*(1)H41 478 0.001728583 - 0.790143262 Hartree
394 RY*(1)H42 479 0.001896187 - 0.768397745 Hartree
395 RY*(1)H43 480 0.001209745 - 0.661244275 Hartree
396 RY*(1)H44 481 0.001868374 - 0.684941144 Hartree
397 RY*(1)H45 482 0.001186205 - 0.659759693 Hartree
398 RY*(1)H46 483 0.001859477 - 0.686739878 Hartree
399 RY*(1)H47 484 0.001275140 - 0.661208523 Hartree
400 RY*(1)H48 485 0.001946897 - 0.775152335 Hartree
401 RY*(1)H49 486 0.001743893 - 0.773562445 Hartree
402 RY*(1)H50 487 0.003398261 - 0.834410441 Hartree
403 RY*(1)C51 488 0.003345873 - 1.187099251 Hartree
404 RY*(2)C51 489 0.002224668 - 1.195920557 Hartree
405 RY*(3)C51 490 0.001648570 - 0.904226480 Hartree
406 RY*(4)C51 491 0.000911147 - 1.520395936 Hartree
407 RY*(5)C51 492 0.000335167 - 1.957779106 Hartree
408 RY*(6)C51 493 0.000228718 - 1.982650713 Hartree
409 RY*(7)C51 494 0.000156686 - 2.054568011 Hartree
410 RY*(8)C51 495 0.000150861 - 2.192929052 Hartree
411 RY*(9)C51 496 0.000088188 - 1.917525808 Hartree
412 RY*(10)C51 497 0.000009332 - 4.202637265 Hartree
413 RY*(1)C52 498 0.004688931 - 1.125638294 Hartree
414 RY*(2)C52 499 0.001863450 - 0.970648885 Hartree
415 RY*(3)C52 500 0.001104330 - 0.828087470 Hartree
416 RY*(4)C52 501 0.000592616 - 1.625954874 Hartree
417 RY*(5)C52 502 0.000253554 - 1.915707829 Hartree
418 RY*(6)C52 503 0.000134273 - 2.187162126 Hartree
419 RY*(7)C52 504 0.000036922 - 2.134461392 Hartree
420 RY*(8)C52 505 0.000039797 - 2.134547257 Hartree
421 RY*(9)C52 506 0.000011992 - 2.076892733 Hartree
422 RY*(10)C52 507 0.000005292 - 3.815593041 Hartree
423 RY*(1)C53 508 0.003747648 - 1.127842789 Hartree
424 RY*(2)C53 509 0.001421674 - 1.075135473 Hartree
425 RY*(3)C53 510 0.001014171 - 0.755968767 Hartree
426 RY*(4)C53 511 0.000398949 - 1.642514572 Hartree
427 RY*(5)C53 512 0.000243480 - 1.890539076 Hartree
428 RY*(6)C53 513 0.000095116 - 2.191426128 Hartree
429 RY*(7)C53 514 0.000055853 - 2.102440928 Hartree
430 RY*(8)C53 515 0.000021538 - 1.928335430 Hartree
431 RY*(9)C53 516 0.000012143 - 2.069897921 Hartree
432 RY*(10)C53 517 0.000002958 - 3.878363534 Hartree
433 RY*(1)C54 518 0.003904087 - 1.146428497 Hartree
434 RY*(2)C54 519 0.001380169 - 1.084011408 Hartree
435 RY*(3)C54 520 0.000933257 - 0.766242840 Hartree
436 RY*(4)C54 521 0.000369059 - 1.595517464 Hartree
437 RY*(5)C54 522 0.000242175 - 1.888031615 Hartree
438 RY*(6)C54 523 0.000097164 - 2.181867570 Hartree
439 RY*(7)C54 524 0.000050295 - 2.129859838 Hartree
440 RY*(8)C54 525 0.000012226 - 1.959032754 Hartree
441 RY*(9)C54 526 0.000001351 - 3.715513928 Hartree
442 RY*(10)C54 527 0.000009065 - 2.171638126 Hartree
443 RY*(1)C55 528 0.003789419 - 1.130737483 Hartree
444 RY*(2)C55 529 0.001499099 - 1.044182047 Hartree
445 RY*(3)C55 530 0.001070348 - 0.761227846 Hartree
446 RY*(4)C55 531 0.000411550 - 1.658730694 Hartree
447 RY*(5)C55 532 0.000238087 - 1.893017033 Hartree
448 RY*(6)C55 533 0.000094586 - 2.205268065 Hartree
449 RY*(7)C55 534 0.000063985 - 2.084957483 Hartree
450 RY*(8)C55 535 0.000026562 - 1.917296250 Hartree
451 RY*(9)C55 536 0.000007520 - 2.081086949 Hartree
452 RY*(10)C55 537 0.000003736 - 3.946556020 Hartree
453 RY*(1)C56 538 0.004703668 - 1.128820128 Hartree
454 RY*(2)C56 539 0.001848870 - 0.971596390 Hartree
455 RY*(3)C56 540 0.001074884 - 0.819321561 Hartree
456 RY*(4)C56 541 0.000629225 - 1.619501744 Hartree
457 RY*(5)C56 542 0.000251301 - 1.918592936 Hartree
458 RY*(6)C56 543 0.000129698 - 2.179715828 Hartree
459 RY*(7)C56 544 0.000043511 - 2.137831593 Hartree
460 RY*(8)C56 545 0.000032715 - 2.216918504 Hartree
461 RY*(9)C56 546 0.000003968 - 3.710283493 Hartree
462 RY*(10)C56 547 0.000011891 - 2.114962279 Hartree
463 RY*(1)H57 548 0.002050310 - 0.688446527 Hartree
464 RY*(1)H58 549 0.001393133 - 0.758023587 Hartree
465 RY*(1)H59 550 0.001886607 - 0.808733708 Hartree
466 RY*(1)H60 551 0.001201155 - 0.671218784 Hartree
467 RY*(1)H61 552 0.001956406 - 0.687490193 Hartree
468 RY*(1)H62 553 0.001181400 - 0.664430827 Hartree
469 RY*(1)H63 554 0.001313067 - 0.752066789 Hartree
470 RY*(1)H64 555 0.001199653 - 0.666601000 Hartree
471 RY*(1)H65 556 0.001371740 - 0.820125666 Hartree
472 RY*(1)H66 557 0.002069371 - 0.686109269 Hartree
473 RY*(1)H67 558 0.002649620 - 0.807823437 Hartree
474 RY*(1)C68 559 0.001958616 - 0.939149696 Hartree
475 RY*(2)C68 560 0.000860388 - 0.979852168 Hartree
476 RY*(3)C68 561 0.000500234 - 0.854378922 Hartree
477 RY*(4)C68 562 0.000138108 - 1.433738468 Hartree
478 RY*(5)C68 563 0.000082895 - 1.768209176 Hartree
479 RY*(6)C68 564 0.000012221 - 1.996849444 Hartree
480 RY*(7)C68 565 0.000017064 - 2.063924044 Hartree
481 RY*(8)C68 566 0.000008648 - 1.891069749 Hartree
482 RY*(9)C68 567 0.000001477 - 4.043559457 Hartree
483 RY*(10)C68 568 0.000007842 - 1.924602334 Hartree
484 RY*(1)H69 569 0.001382038 - 0.738339786 Hartree
485 RY*(1)H70 570 0.000757082 - 0.657284704 Hartree
486 RY*(1)H71 571 0.001192836 - 0.713747934 Hartree
487 RY*(1)H72 572 0.001925678 - 0.631491134 Hartree
488 RY*(1)C73 573 0.002007830 - 0.909260081 Hartree
489 RY*(2)C73 574 0.001404968 - 0.829382265 Hartree
490 RY*(3)C73 575 0.000641190 - 0.924450924 Hartree
491 RY*(4)C73 576 0.000178035 - 1.877662838 Hartree
492 RY*(5)C73 577 0.000126499 - 1.367521575 Hartree
493 RY*(6)C73 578 0.000007406 - 1.994025594 Hartree
494 RY*(7)C73 579 0.000014298 - 1.901976515 Hartree
495 RY*(8)C73 580 0.000009371 - 2.030590726 Hartree
496 RY*(9)C73 581 0.000009205 - 1.933041093 Hartree
497 RY*(10)C73 582 0.000001342 - 4.011600075 Hartree
498 RY*(1)H74 583 0.001131679 - 0.735613536 Hartree
499 RY*(1)H75 584 0.000994566 - 0.655013618 Hartree
500 RY*(1)H76 585 0.001325717 - 0.671947795 Hartree
501 BD*(1)C1-O2 0.043483805 - 0.289965622 Hartree
502 BD*(1)C1-C68 0.021981012 - 0.387181530 Hartree
503 BD*(1)C1-H72 0.020721232 - 0.472319976 Hartree
504 BD*(1)C1-C73 0.025839020 - 0.385026819 Hartree
505 BD*(1)O2-C3 0.028962434 - 0.389999865 Hartree
506 BD*(1)C3-C4 0.034635465 - 0.582203591 Hartree
507 BD*(1)C3-C8 0.029207223 - 0.584432128 Hartree
508 BD*(2)C3-C8 0.392311463 β 0.046573119 Hartree
509 BD*(1)C4-C5 0.032268489 β 0.575057660 Hartree
510 BD*(2)C4-C5 0.402453350 β 0.047658200 Hartree
511 BD*(1)C4-C23 0.029184882 β 0.473936744 Hartree
512 BD*(1)C5-C6 0.028229608 β 0.578920915 Hartree
513 BD*(1)C5-O12 0.029674875 β 0.384616290 Hartree
514 BD*(1)C6-C7 0.015277505 β 0.598911239 Hartree
515 BD*(2)C6-C7 0.372795126 β 0.046039099 Hartree
516 BD*(1)C6-H11 0.013801167 β 0.491358755 Hartree
517 BD*(1)C7-C8 0.015252932 β 0.602265890 Hartree
518 BD*(1)C7-H10 0.012154824 β 0.482665241 Hartree
519 BD*(1)C8-H9 0.013093546 β 0.493667382 Hartree
520 BD*(1)O12-C13 0.042534369 β 0.285945824 Hartree
521 BD*(1)C13-H14 0.020059549 β 0.464961933 Hartree
522 BD*(1)C13-C15 0.022985338 β 0.380058338 Hartree
523 BD*(1)C13-C19 0.025697959 β 0.378121803 Hartree
524 BD*(1)C15-H16 0.006001291 β 0.455682837 Hartree
525 BD*(1)C15-H17 0.009633662 β 0.456231277 Hartree
526 BD*(1)C15-H18 0.005045641 β 0.446228567 Hartree
527 BD*(1)C19-H20 0.009201140 β 0.454591124 Hartree
528 BD*(1)C19-H21 0.006261292 β 0.460508715 Hartree
529 BD*(1)C19-H22 0.005861852 β 0.443859634 Hartree
530 BD*(1)C23-C24 0.031837899 β 0.583647598 Hartree
531 BD*(2)C23-C24 0.356182630 β 0.054762010 Hartree
532 BD*(1)C23-C28 0.025890563 β 0.590770208 Hartree
533 BD*(1)C24-C25 0.025646993 β 0.586126993 Hartree
534 BD*(1)C24-P33 0.029377622 β 0.244938354 Hartree
535 BD*(1)C25-C26 0.017818135 β 0.599845427 Hartree
536 BD*(2)C25-C26 0.330769105 β 0.049930332 Hartree
537 BD*(1)C25-H32 0.015987138 β 0.491869855 Hartree
538 BD*(1)C26-C27 0.015967361 β 0.596181214 Hartree
539 BD*(1)C26-H31 0.012700265 β 0.483061184 Hartree
540 BD*(1)C27-C28 0.015485228 β 0.600529481 Hartree
541 BD*(2)C27-C28 0.332161314 β 0.050406158 Hartree
542 BD*(1)C27-H30 0.012341086 β 0.482467726 Hartree
543 BD*(1)C28-H29 0.012512782 β 0.481255648 Hartree
544 BD*(1)P33-C34 0.037349342 β 0.213905792 Hartree
545 BD*(1)P33-C51 0.038043080 β 0.210608139 Hartree
546 BD*(1)C34-C35 0.026519208 β 0.398110204 Hartree
547 BD*(1)C34-C39 0.021203414 β 0.392721560 Hartree
548 BD*(1)C34-H50 0.020247886 β 0.472220927 Hartree
549 BD*(1)C35-C36 0.016610781 β 0.403044313 Hartree
550 BD*(1)C35-H48 0.016500893 β 0.461671603 Hartree
551 BD*(1)C35-H49 0.012686104 β 0.481354818 Hartree
552 BD*(1)C36-C37 0.015016214 β 0.403566602 Hartree
553 BD*(1)C36-H46 0.015357916 β 0.460252456 Hartree
554 BD*(1)C36-H47 0.010838864 β 0.471855231 Hartree
555 BD*(1)C37-C38 0.015227220 β 0.403719401 Hartree
556 BD*(1)C37-H44 0.015507244 β 0.458248509 Hartree
557 BD*(1)C37-H45 0.010712650 β 0.471974094 Hartree
558 BD*(1)C38-C39 0.016690942 β 0.404827081 Hartree
559 BD*(1)C38-H42 0.015977073 β 0.459975001 Hartree
560 BD*(1)C38-H43 0.010603470 β 0.472432516 Hartree
561 BD*(1)C39-H40 0.011213920 β 0.483254136 Hartree
562 BD*(1)C39-H41 0.016780083 β 0.468576671 Hartree
563 BD*(1)C51-C52 0.020078436 β 0.386686866 Hartree
564 BD*(1)C51-C56 0.020043794 β 0.386667882 Hartree
565 BD*(1)C51-H67 0.023042493 β 0.475686876 Hartree
566 BD*(1)C52-C53 0.015961864 β 0.403754535 Hartree
567 BD*(1)C52-H65 0.013316472 β 0.485693792 Hartree
568 BD*(1)C52-H66 0.015951939 β 0.458146250 Hartree
569 BD*(1)C53-C54 0.014867133 β 0.408342204 Hartree
570 BD*(1)C53-H63 0.015002084 β 0.479296580 Hartree
571 BD*(1)C53-H64 0.010556827 β 0.474835073 Hartree
572 BD*(1)C54-C55 0.014887194 β 0.410062361 Hartree
573 BD*(1)C54-H61 0.015691718 β 0.461368385 Hartree
574 BD*(1)C54-H62 0.010710859 β 0.477484243 Hartree
575 BD*(1)C55-C56 0.015557252 β 0.406610173 Hartree
576 BD*(1)C55-H59 0.015826421 β 0.490358177 Hartree
577 BD*(1)C55-H60 0.010461238 β 0.475519987 Hartree
578 BD*(1)C56-H57 0.015719122 β 0.460344565 Hartree
579 BD*(1)C56-H58 0.012071124 β 0.489418900 Hartree
580 BD*(1)C68-H69 0.006702590 β 0.465629965 Hartree
581 BD*(1)C68-H70 0.005113670 β 0.451675604 Hartree
582 BD*(1)C68-H71 0.009597753 β 0.457017732 Hartree
583 BD*(1)C73-H74 0.009316266 β 0.454604556 Hartree
584 BD*(1)C73-H75 0.006295201 β 0.448479793 Hartree
585 BD*(1)C73-H76 0.005771587 β 0.463573700 Hartree

Quote

REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE.