WebMO Job Summary

611585: C9H11O2N benzocaine, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C9H11NO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -554.980892983 Hartree
Dipole Moment 3.5062 Debye
Server batch (624866)
CPU time 3556.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.6045769 0.08687933370
b 0.4408082 0.01470377884
c 0.3788805 0.01263809312

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.15975 Ha
2 - 2 - -19.09856 Ha
3 - 2 - -14.33721 Ha
4 - 2 - -10.29177 Ha
5 - 2 - -10.22949 Ha
6 - 2 - -10.22414 Ha
7 - 2 - -10.18306 Ha
8 - 2 - -10.18058 Ha
9 - 2 - -10.17849 Ha
10 - 2 - -10.17686 Ha
11 - 2 - -10.17633 Ha
12 - 2 - -10.16746 Ha
13 - 2 - -1.09852 Ha
14 - 2 - -1.01049 Ha
15 - 2 - -0.93969 Ha
16 - 2 - -0.85589 Ha
17 - 2 - -0.78221 Ha
18 - 2 - -0.75829 Ha
19 - 2 - -0.7474 Ha
20 - 2 - -0.66109 Ha
21 - 2 - -0.62861 Ha
22 - 2 - -0.61455 Ha
23 - 2 - -0.56928 Ha
24 - 2 - -0.54382 Ha
25 - 2 - -0.53005 Ha
26 - 2 - -0.51383 Ha
27 - 2 - -0.49184 Ha
28 - 2 - -0.46809 Ha
29 - 2 - -0.45205 Ha
30 - 2 - -0.43991 Ha
31 - 2 - -0.43128 Ha
32 - 2 - -0.42663 Ha
33 - 2 - -0.4161 Ha
34 - 2 - -0.40091 Ha
35 - 2 - -0.39661 Ha
36 - 2 - -0.38191 Ha
37 - 2 - -0.36501 Ha
38 - 2 - -0.35757 Ha
39 - 2 - -0.34674 Ha
40 - 2 - -0.32306 Ha
41 - 2 - -0.30144 Ha
42 - 2 - -0.27415 Ha
43 - 2 - -0.265 Ha
44 - 2 - -0.22371 Ha
45 - 0 - -0.04111 Ha
46 - 0 - -0.01984 Ha
47 - 0 - -0.0093 Ha
48 - 0 - 0.00735 Ha
49 - 0 - 0.01718 Ha
50 - 0 - 0.02336 Ha
51 - 0 - 0.03378 Ha
52 - 0 - 0.03771 Ha
53 - 0 - 0.04542 Ha
54 - 0 - 0.04853 Ha
55 - 0 - 0.0525 Ha
56 - 0 - 0.0644 Ha
57 - 0 - 0.06874 Ha
58 - 0 - 0.07204 Ha
59 - 0 - 0.07847 Ha
60 - 0 - 0.08285 Ha
61 - 0 - 0.08458 Ha
62 - 0 - 0.08884 Ha
63 - 0 - 0.09851 Ha
64 - 0 - 0.10541 Ha
65 - 0 - 0.11164 Ha
66 - 0 - 0.11909 Ha
67 - 0 - 0.13258 Ha
68 - 0 - 0.13661 Ha
69 - 0 - 0.1399 Ha
70 - 0 - 0.14259 Ha
71 - 0 - 0.14703 Ha
72 - 0 - 0.14909 Ha
73 - 0 - 0.15656 Ha
74 - 0 - 0.16167 Ha
75 - 0 - 0.16617 Ha
76 - 0 - 0.16869 Ha
77 - 0 - 0.17128 Ha
78 - 0 - 0.18352 Ha
79 - 0 - 0.18872 Ha
80 - 0 - 0.19353 Ha
81 - 0 - 0.19655 Ha
82 - 0 - 0.19784 Ha
83 - 0 - 0.20413 Ha
84 - 0 - 0.20624 Ha
85 - 0 - 0.21081 Ha
86 - 0 - 0.21284 Ha
87 - 0 - 0.21902 Ha
88 - 0 - 0.22207 Ha
89 - 0 - 0.22648 Ha
90 - 0 - 0.22976 Ha
91 - 0 - 0.23226 Ha
92 - 0 - 0.24444 Ha
93 - 0 - 0.24535 Ha
94 - 0 - 0.24787 Ha
95 - 0 - 0.25563 Ha
96 - 0 - 0.26619 Ha
97 - 0 - 0.27278 Ha
98 - 0 - 0.2751 Ha
99 - 0 - 0.28201 Ha
100 - 0 - 0.28648 Ha
101 - 0 - 0.28965 Ha
102 - 0 - 0.29625 Ha
103 - 0 - 0.30209 Ha
104 - 0 - 0.31162 Ha
105 - 0 - 0.31805 Ha
106 - 0 - 0.32032 Ha
107 - 0 - 0.32592 Ha
108 - 0 - 0.33218 Ha
109 - 0 - 0.34994 Ha
110 - 0 - 0.36211 Ha
111 - 0 - 0.37672 Ha
112 - 0 - 0.37884 Ha
113 - 0 - 0.39484 Ha
114 - 0 - 0.39978 Ha
115 - 0 - 0.41018 Ha
116 - 0 - 0.45026 Ha
117 - 0 - 0.45868 Ha
118 - 0 - 0.4724 Ha
119 - 0 - 0.47754 Ha
120 - 0 - 0.4874 Ha
121 - 0 - 0.50326 Ha
122 - 0 - 0.50552 Ha
123 - 0 - 0.51025 Ha
124 - 0 - 0.52029 Ha
125 - 0 - 0.52208 Ha
126 - 0 - 0.5297 Ha
127 - 0 - 0.53191 Ha
128 - 0 - 0.53956 Ha
129 - 0 - 0.54227 Ha
130 - 0 - 0.55751 Ha
131 - 0 - 0.57082 Ha
132 - 0 - 0.58544 Ha
133 - 0 - 0.58825 Ha
134 - 0 - 0.5905 Ha
135 - 0 - 0.6065 Ha
136 - 0 - 0.61284 Ha
137 - 0 - 0.61672 Ha
138 - 0 - 0.62195 Ha
139 - 0 - 0.62414 Ha
140 - 0 - 0.6375 Ha
141 - 0 - 0.64545 Ha
142 - 0 - 0.65446 Ha
143 - 0 - 0.66141 Ha
144 - 0 - 0.66898 Ha
145 - 0 - 0.67483 Ha
146 - 0 - 0.67877 Ha
147 - 0 - 0.68482 Ha
148 - 0 - 0.69266 Ha
149 - 0 - 0.71 Ha
150 - 0 - 0.71647 Ha
151 - 0 - 0.72586 Ha
152 - 0 - 0.72769 Ha
153 - 0 - 0.73422 Ha
154 - 0 - 0.75104 Ha
155 - 0 - 0.75372 Ha
156 - 0 - 0.76348 Ha
157 - 0 - 0.7692 Ha
158 - 0 - 0.78082 Ha
159 - 0 - 0.7982 Ha
160 - 0 - 0.80713 Ha
161 - 0 - 0.81854 Ha
162 - 0 - 0.82119 Ha
163 - 0 - 0.82913 Ha
164 - 0 - 0.83765 Ha
165 - 0 - 0.83899 Ha
166 - 0 - 0.84478 Ha
167 - 0 - 0.8575 Ha
168 - 0 - 0.86502 Ha
169 - 0 - 0.8703 Ha
170 - 0 - 0.87992 Ha
171 - 0 - 0.90793 Ha
172 - 0 - 0.91143 Ha
173 - 0 - 0.93413 Ha
174 - 0 - 0.94146 Ha
175 - 0 - 0.94838 Ha
176 - 0 - 0.9795 Ha
177 - 0 - 0.99959 Ha
178 - 0 - 1.01832 Ha
179 - 0 - 1.02249 Ha
180 - 0 - 1.04642 Ha
181 - 0 - 1.05099 Ha
182 - 0 - 1.0901 Ha
183 - 0 - 1.11282 Ha
184 - 0 - 1.12754 Ha
185 - 0 - 1.13547 Ha
186 - 0 - 1.1403 Ha
187 - 0 - 1.15145 Ha
188 - 0 - 1.15943 Ha
189 - 0 - 1.17244 Ha
190 - 0 - 1.18024 Ha
191 - 0 - 1.19304 Ha
192 - 0 - 1.20257 Ha
193 - 0 - 1.21978 Ha
194 - 0 - 1.22971 Ha
195 - 0 - 1.23734 Ha
196 - 0 - 1.24901 Ha
197 - 0 - 1.25513 Ha
198 - 0 - 1.26828 Ha
199 - 0 - 1.28091 Ha
200 - 0 - 1.29693 Ha
201 - 0 - 1.31874 Ha
202 - 0 - 1.33365 Ha
203 - 0 - 1.33478 Ha
204 - 0 - 1.34339 Ha
205 - 0 - 1.34696 Ha
206 - 0 - 1.37474 Ha
207 - 0 - 1.38957 Ha
208 - 0 - 1.39458 Ha
209 - 0 - 1.43274 Ha
210 - 0 - 1.44492 Ha
211 - 0 - 1.45388 Ha
212 - 0 - 1.46862 Ha
213 - 0 - 1.48232 Ha
214 - 0 - 1.49693 Ha
215 - 0 - 1.51142 Ha
216 - 0 - 1.52788 Ha
217 - 0 - 1.55445 Ha
218 - 0 - 1.56018 Ha
219 - 0 - 1.59729 Ha
220 - 0 - 1.61781 Ha
221 - 0 - 1.63164 Ha
222 - 0 - 1.65657 Ha
223 - 0 - 1.67006 Ha
224 - 0 - 1.71592 Ha
225 - 0 - 1.72078 Ha
226 - 0 - 1.72488 Ha
227 - 0 - 1.73954 Ha
228 - 0 - 1.75711 Ha
229 - 0 - 1.77267 Ha
230 - 0 - 1.78153 Ha
231 - 0 - 1.79564 Ha
232 - 0 - 1.80429 Ha
233 - 0 - 1.81254 Ha
234 - 0 - 1.84589 Ha
235 - 0 - 1.86142 Ha
236 - 0 - 1.8807 Ha
237 - 0 - 1.91823 Ha
238 - 0 - 1.92553 Ha
239 - 0 - 1.96212 Ha
240 - 0 - 1.98839 Ha
241 - 0 - 2.00486 Ha
242 - 0 - 2.02928 Ha
243 - 0 - 2.08599 Ha
244 - 0 - 2.11874 Ha
245 - 0 - 2.12861 Ha
246 - 0 - 2.14043 Ha
247 - 0 - 2.16416 Ha
248 - 0 - 2.19544 Ha
249 - 0 - 2.21704 Ha
250 - 0 - 2.22122 Ha
251 - 0 - 2.24661 Ha
252 - 0 - 2.27623 Ha
253 - 0 - 2.30129 Ha
254 - 0 - 2.31063 Ha
255 - 0 - 2.31986 Ha
256 - 0 - 2.36768 Ha
257 - 0 - 2.39085 Ha
258 - 0 - 2.39195 Ha
259 - 0 - 2.4644 Ha
260 - 0 - 2.49433 Ha
261 - 0 - 2.49538 Ha
262 - 0 - 2.53376 Ha
263 - 0 - 2.55506 Ha
264 - 0 - 2.57192 Ha
265 - 0 - 2.58807 Ha
266 - 0 - 2.59701 Ha
267 - 0 - 2.64394 Ha
268 - 0 - 2.64863 Ha
269 - 0 - 2.66758 Ha
270 - 0 - 2.68538 Ha
271 - 0 - 2.69941 Ha
272 - 0 - 2.73178 Ha
273 - 0 - 2.73815 Ha
274 - 0 - 2.76408 Ha
275 - 0 - 2.77101 Ha
276 - 0 - 2.78532 Ha
277 - 0 - 2.78848 Ha
278 - 0 - 2.79905 Ha
279 - 0 - 2.81765 Ha
280 - 0 - 2.82228 Ha
281 - 0 - 2.83315 Ha
282 - 0 - 2.85225 Ha
283 - 0 - 2.89384 Ha
284 - 0 - 2.91397 Ha
285 - 0 - 2.94408 Ha
286 - 0 - 2.95012 Ha
287 - 0 - 3.05725 Ha
288 - 0 - 3.06511 Ha
289 - 0 - 3.10843 Ha
290 - 0 - 3.11421 Ha
291 - 0 - 3.11933 Ha
292 - 0 - 3.13832 Ha
293 - 0 - 3.14194 Ha
294 - 0 - 3.17293 Ha
295 - 0 - 3.19921 Ha
296 - 0 - 3.223 Ha
297 - 0 - 3.23236 Ha
298 - 0 - 3.24278 Ha
299 - 0 - 3.30589 Ha
300 - 0 - 3.30896 Ha
301 - 0 - 3.31492 Ha
302 - 0 - 3.3386 Ha
303 - 0 - 3.35966 Ha
304 - 0 - 3.36428 Ha
305 - 0 - 3.37602 Ha
306 - 0 - 3.38064 Ha
307 - 0 - 3.40512 Ha
308 - 0 - 3.40829 Ha
309 - 0 - 3.42463 Ha
310 - 0 - 3.42573 Ha
311 - 0 - 3.44335 Ha
312 - 0 - 3.45567 Ha
313 - 0 - 3.46579 Ha
314 - 0 - 3.47511 Ha
315 - 0 - 3.51835 Ha
316 - 0 - 3.5368 Ha
317 - 0 - 3.55351 Ha
318 - 0 - 3.55943 Ha
319 - 0 - 3.57535 Ha
320 - 0 - 3.58561 Ha
321 - 0 - 3.59564 Ha
322 - 0 - 3.60211 Ha
323 - 0 - 3.6246 Ha
324 - 0 - 3.64603 Ha
325 - 0 - 3.64938 Ha
326 - 0 - 3.65187 Ha
327 - 0 - 3.67817 Ha
328 - 0 - 3.71411 Ha
329 - 0 - 3.74178 Ha
330 - 0 - 3.78789 Ha
331 - 0 - 3.79277 Ha
332 - 0 - 3.79939 Ha
333 - 0 - 3.82793 Ha
334 - 0 - 3.87758 Ha
335 - 0 - 3.91814 Ha
336 - 0 - 3.92707 Ha
337 - 0 - 3.94677 Ha
338 - 0 - 3.97248 Ha
339 - 0 - 3.97737 Ha
340 - 0 - 4.03448 Ha
341 - 0 - 4.04279 Ha
342 - 0 - 4.08293 Ha
343 - 0 - 4.11359 Ha
344 - 0 - 4.16601 Ha
345 - 0 - 4.20349 Ha
346 - 0 - 4.20812 Ha
347 - 0 - 4.23039 Ha
348 - 0 - 4.23742 Ha
349 - 0 - 4.36233 Ha
350 - 0 - 4.50816 Ha
351 - 0 - 4.54073 Ha
352 - 0 - 4.66163 Ha
353 - 0 - 4.80641 Ha
354 - 0 - 4.8295 Ha
355 - 0 - 4.86396 Ha
356 - 0 - 4.97544 Ha
357 - 0 - 5.01341 Ha
358 - 0 - 5.01999 Ha
359 - 0 - 5.05189 Ha
360 - 0 - 5.08667 Ha
361 - 0 - 5.11739 Ha
362 - 0 - 5.29971 Ha
363 - 0 - 5.34746 Ha
364 - 0 - 5.38117 Ha
365 - 0 - 5.40718 Ha
366 - 0 - 5.47018 Ha
367 - 0 - 5.87567 Ha
368 - 0 - 6.14376 Ha
369 - 0 - 6.78798 Ha
370 - 0 - 6.923 Ha
371 - 0 - 6.95384 Ha
372 - 0 - 7.0245 Ha
373 - 0 - 7.07725 Ha
374 - 0 - 7.13211 Ha
375 - 0 - 7.24956 Ha
376 - 0 - 7.30098 Ha
377 - 0 - 7.48978 Ha
378 - 0 - 7.54892 Ha
379 - 0 - 23.71194 Ha
380 - 0 - 23.92851 Ha
381 - 0 - 23.97827 Ha
382 - 0 - 24.03501 Ha
383 - 0 - 24.05096 Ha
384 - 0 - 24.05986 Ha
385 - 0 - 24.17089 Ha
386 - 0 - 24.18202 Ha
387 - 0 - 24.24676 Ha
388 - 0 - 35.70274 Ha
389 - 0 - 50.03011 Ha
390 - 0 - 50.08703 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.03341  
2 C -0.59207  
3 H 0.20691  
4 H 0.20367  
5 H 0.20342  
6 O -0.57819  
7 C 0.81277  
8 C -0.20048  
9 C -0.13082  
10 C -0.25791  
11 C 0.19276  
12 C -0.25976  
13 C -0.13926  
14 H 0.22298  
15 H 0.20283  
16 N -0.78966  
17 H 0.37892  
18 H 0.37924  
19 H 0.20367  
20 H 0.22974  
21 O -0.62552  
22 H 0.18495  
23 H 0.18522  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999984723 - -10.224028502 Hartree
2 C1 Val(2s) 1.028067572 - -0.180617731 Hartree
3 C1 Ryd(3s) 0.004031977 - 1.120496774 Hartree
4 C1 Ryd(4s) 0.000115515 - 7.270197753 Hartree
5 C1 Ryd(5s) 0.000012822 - 15.904155300 Hartree
6 C1 Val(2p) 0.704652395 - -0.049464885 Hartree
7 C1 Ryd(3p) 0.001894776 - 0.832982218 Hartree
8 C1 Ryd(4p) 0.000401419 - 1.564939220 Hartree
9 C1 Ryd(5p) 0.000128125 - 2.769800345 Hartree
10 C1 Val(2p) 1.090154774 - -0.086129335 Hartree
11 C1 Ryd(3p) 0.002718655 - 0.843052104 Hartree
12 C1 Ryd(4p) 0.000151051 - 1.168030158 Hartree
13 C1 Ryd(5p) 0.000111587 - 2.763808656 Hartree
14 C1 Val(2p) 1.193060544 - -0.099663702 Hartree
15 C1 Ryd(3p) 0.001510932 - 0.732842271 Hartree
16 C1 Ryd(4p) 0.000096981 - 0.538598429 Hartree
17 C1 Ryd(5p) 0.000089813 - 2.879980082 Hartree
18 C1 Ryd(3d) 0.000834628 - 2.087547787 Hartree
19 C1 Ryd(4d) 0.000179087 - 3.128688706 Hartree
20 C1 Ryd(3d) 0.000813368 - 1.864071050 Hartree
21 C1 Ryd(4d) 0.000070739 - 2.705415194 Hartree
22 C1 Ryd(3d) 0.001303395 - 2.074663736 Hartree
23 C1 Ryd(4d) 0.000080882 - 3.021036519 Hartree
24 C1 Ryd(3d) 0.001316412 - 2.142774797 Hartree
25 C1 Ryd(4d) 0.000148057 - 3.157953816 Hartree
26 C1 Ryd(3d) 0.001400750 - 2.092896515 Hartree
27 C1 Ryd(4d) 0.000082686 - 3.074852432 Hartree
28 C2 Cor(1s) 1.999986063 - -10.167346801 Hartree
29 C2 Val(2s) 1.101730943 - -0.178266195 Hartree
30 C2 Ryd(3s) 0.000795711 - 2.554189393 Hartree
31 C2 Ryd(5s) 0.000126839 - 13.627716088 Hartree
32 C2 Ryd(4s) 0.000003503 - 4.323048691 Hartree
33 C2 Val(2p) 1.166559272 - -0.093652760 Hartree
34 C2 Ryd(3p) 0.001857866 - 0.699164331 Hartree
35 C2 Ryd(4p) 0.000066804 - 1.034911681 Hartree
36 C2 Ryd(5p) 0.000015799 - 3.078830808 Hartree
37 C2 Val(2p) 1.104003205 - -0.083253986 Hartree
38 C2 Ryd(3p) 0.000758835 - 0.659199753 Hartree
39 C2 Ryd(4p) 0.000101004 - 1.972950004 Hartree
40 C2 Ryd(5p) 0.000054322 - 2.935216386 Hartree
41 C2 Val(2p) 1.210098411 - -0.097307130 Hartree
42 C2 Ryd(3p) 0.000738563 - 0.603172272 Hartree
43 C2 Ryd(4p) 0.000005403 - 0.516383432 Hartree
44 C2 Ryd(5p) 0.000012170 - 3.016716673 Hartree
45 C2 Ryd(3d) 0.001133684 - 1.866513749 Hartree
46 C2 Ryd(4d) 0.000023568 - 3.051408177 Hartree
47 C2 Ryd(3d) 0.000374642 - 1.652107971 Hartree
48 C2 Ryd(4d) 0.000019158 - 2.844922662 Hartree
49 C2 Ryd(3d) 0.001271252 - 1.858828680 Hartree
50 C2 Ryd(4d) 0.000035452 - 3.097166821 Hartree
51 C2 Ryd(3d) 0.000810566 - 1.839695369 Hartree
52 C2 Ryd(4d) 0.000083897 - 3.074865123 Hartree
53 C2 Ryd(3d) 0.001386289 - 1.839652399 Hartree
54 C2 Ryd(4d) 0.000020261 - 3.067889373 Hartree
55 H3 Val(1s) 0.791924441 - 0.041040095 Hartree
56 H3 Ryd(2s) 0.000587363 - 0.428353066 Hartree
57 H3 Ryd(3s) 0.000054474 - 2.353274791 Hartree
58 H3 Ryd(2p) 0.000409375 - 2.520339701 Hartree
59 H3 Ryd(2p) 0.000075728 - 1.942735128 Hartree
60 H3 Ryd(2p) 0.000037825 - 1.883802325 Hartree
61 H4 Val(1s) 0.794611493 - 0.047952249 Hartree
62 H4 Ryd(2s) 0.001134777 - 0.543645623 Hartree
63 H4 Ryd(3s) 0.000076933 - 2.250111451 Hartree
64 H4 Ryd(2p) 0.000083175 - 1.946950366 Hartree
65 H4 Ryd(2p) 0.000152158 - 2.114403806 Hartree
66 H4 Ryd(2p) 0.000271715 - 2.303428063 Hartree
67 H5 Val(1s) 0.794857421 - 0.047737617 Hartree
68 H5 Ryd(2s) 0.001136399 - 0.543181669 Hartree
69 H5 Ryd(3s) 0.000076770 - 2.250456269 Hartree
70 H5 Ryd(2p) 0.000083438 - 1.947291470 Hartree
71 H5 Ryd(2p) 0.000154702 - 2.118518665 Hartree
72 H5 Ryd(2p) 0.000269235 - 2.298876128 Hartree
73 O6 Cor(1s) 1.999993918 - -19.159667919 Hartree
74 O6 Val(2s) 1.628792677 - -0.724542631 Hartree
75 O6 Ryd(3s) 0.001895145 - 1.819014499 Hartree
76 O6 Ryd(4s) 0.000355198 - 1.838251693 Hartree
77 O6 Ryd(5s) 0.000000202 - 48.603408579 Hartree
78 O6 Val(2p) 1.413017022 - -0.296883566 Hartree
79 O6 Ryd(3p) 0.001283817 - 1.687628298 Hartree
80 O6 Ryd(4p) 0.000423451 - 1.190849454 Hartree
81 O6 Ryd(5p) 0.000002639 - 4.986868735 Hartree
82 O6 Val(2p) 1.712784011 - -0.328490747 Hartree
83 O6 Ryd(3p) 0.003611541 - 0.803168136 Hartree
84 O6 Ryd(4p) 0.000330477 - 1.127698208 Hartree
85 O6 Ryd(5p) 0.000025970 - 5.317869843 Hartree
86 O6 Val(2p) 1.801590103 - -0.320066433 Hartree
87 O6 Ryd(3p) 0.003059436 - 0.513706781 Hartree
88 O6 Ryd(4p) 0.000287256 - 0.945322417 Hartree
89 O6 Ryd(5p) 0.000000984 - 4.932909027 Hartree
90 O6 Ryd(3d) 0.003411986 - 2.318725041 Hartree
91 O6 Ryd(4d) 0.000046848 - 7.195884076 Hartree
92 O6 Ryd(3d) 0.000114363 - 1.821672700 Hartree
93 O6 Ryd(4d) 0.000037584 - 6.963925340 Hartree
94 O6 Ryd(3d) 0.002427766 - 1.759141044 Hartree
95 O6 Ryd(4d) 0.000010520 - 6.914254166 Hartree
96 O6 Ryd(3d) 0.002567947 - 2.198080233 Hartree
97 O6 Ryd(4d) 0.000048137 - 7.194222193 Hartree
98 O6 Ryd(3d) 0.002068286 - 1.925354381 Hartree
99 O6 Ryd(4d) 0.000004615 - 6.972151034 Hartree
100 C7 Cor(1s) 1.999983654 - -10.291648435 Hartree
101 C7 Val(2s) 0.758919760 - -0.061278240 Hartree
102 C7 Ryd(3s) 0.003159219 - 1.079593521 Hartree
103 C7 Ryd(5s) 0.000238462 - 10.542254321 Hartree
104 C7 Ryd(4s) 0.000011756 - 4.482749841 Hartree
105 C7 Val(2p) 0.892669961 - -0.010049281 Hartree
106 C7 Ryd(4p) 0.004964248 - 1.559702663 Hartree
107 C7 Ryd(3p) 0.000347545 - 2.186931540 Hartree
108 C7 Ryd(5p) 0.000221403 - 2.774697171 Hartree
109 C7 Val(2p) 0.723952336 - 0.052868013 Hartree
110 C7 Ryd(4p) 0.019351873 - 1.242382514 Hartree
111 C7 Ryd(3p) 0.000119180 - 0.971838364 Hartree
112 C7 Ryd(5p) 0.000141571 - 3.062360658 Hartree
113 C7 Val(2p) 0.772582622 - -0.117433394 Hartree
114 C7 Ryd(4p) 0.000594968 - 0.800327870 Hartree
115 C7 Ryd(3p) 0.000229361 - 0.307737124 Hartree
116 C7 Ryd(5p) 0.000117134 - 2.537910753 Hartree
117 C7 Ryd(3d) 0.002943681 - 2.986517984 Hartree
118 C7 Ryd(4d) 0.000177549 - 3.429552011 Hartree
119 C7 Ryd(3d) 0.001111580 - 2.283639018 Hartree
120 C7 Ryd(4d) 0.000140765 - 2.360584662 Hartree
121 C7 Ryd(3d) 0.002304466 - 2.431514636 Hartree
122 C7 Ryd(4d) 0.000066218 - 2.382332026 Hartree
123 C7 Ryd(3d) 0.001982632 - 2.944456063 Hartree
124 C7 Ryd(4d) 0.000236831 - 3.550590969 Hartree
125 C7 Ryd(3d) 0.000487822 - 2.797999712 Hartree
126 C7 Ryd(4d) 0.000170571 - 3.235776841 Hartree
127 C8 Cor(1s) 1.999985333 - -10.178429612 Hartree
128 C8 Val(2s) 0.906124259 - -0.063453277 Hartree
129 C8 Ryd(3s) 0.001068966 - 1.387384809 Hartree
130 C8 Ryd(4s) 0.000141827 - 5.648334404 Hartree
131 C8 Ryd(5s) 0.000003546 - 19.739010933 Hartree
132 C8 Val(2p) 1.076119850 - -0.034101360 Hartree
133 C8 Ryd(3p) 0.005852672 - 1.296044666 Hartree
134 C8 Ryd(4p) 0.000280807 - 2.833610109 Hartree
135 C8 Ryd(5p) 0.000070397 - 3.861449452 Hartree
136 C8 Val(2p) 1.100423353 - -0.022867577 Hartree
137 C8 Ryd(3p) 0.005331310 - 1.321941858 Hartree
138 C8 Ryd(4p) 0.000439848 - 1.199247195 Hartree
139 C8 Ryd(5p) 0.000117677 - 3.409684700 Hartree
140 C8 Val(2p) 1.098379285 - -0.109728919 Hartree
141 C8 Ryd(3p) 0.001191945 - 0.542287409 Hartree
142 C8 Ryd(4p) 0.000132720 - 0.550075604 Hartree
143 C8 Ryd(5p) 0.000004639 - 2.678363105 Hartree
144 C8 Ryd(3d) 0.000547536 - 2.877146591 Hartree
145 C8 Ryd(4d) 0.000564107 - 3.918567713 Hartree
146 C8 Ryd(3d) 0.000377751 - 1.488866250 Hartree
147 C8 Ryd(4d) 0.000101085 - 3.155214301 Hartree
148 C8 Ryd(3d) 0.000390929 - 1.492989580 Hartree
149 C8 Ryd(4d) 0.000108678 - 3.162817618 Hartree
150 C8 Ryd(3d) 0.000864750 - 2.856504942 Hartree
151 C8 Ryd(4d) 0.000577373 - 3.833794653 Hartree
152 C8 Ryd(3d) 0.001178952 - 2.498050624 Hartree
153 C8 Ryd(4d) 0.000095670 - 3.572873261 Hartree
154 C9 Cor(1s) 1.999984811 - -10.180405398 Hartree
155 C9 Val(2s) 0.947002017 - -0.079098085 Hartree
156 C9 Ryd(3s) 0.001229244 - 1.353935916 Hartree
157 C9 Ryd(5s) 0.000030360 - 13.978388342 Hartree
158 C9 Ryd(4s) 0.000008084 - 6.319604753 Hartree
159 C9 Val(2p) 1.059759613 - -0.006310408 Hartree
160 C9 Ryd(3p) 0.003446589 - 1.029379402 Hartree
161 C9 Ryd(4p) 0.000205261 - 2.229835144 Hartree
162 C9 Ryd(5p) 0.000128208 - 3.384341697 Hartree
163 C9 Val(2p) 1.172621393 - -0.038399569 Hartree
164 C9 Ryd(3p) 0.006113154 - 1.255527795 Hartree
165 C9 Ryd(4p) 0.000152428 - 0.649724624 Hartree
166 C9 Ryd(5p) 0.000047444 - 3.578871893 Hartree
167 C9 Val(2p) 0.934127852 - -0.105990980 Hartree
168 C9 Ryd(3p) 0.000783816 - 0.535941661 Hartree
169 C9 Ryd(4p) 0.000380608 - 0.364985445 Hartree
170 C9 Ryd(5p) 0.000005017 - 2.758989055 Hartree
171 C9 Ryd(3d) 0.000945703 - 2.448911599 Hartree
172 C9 Ryd(4d) 0.000310724 - 3.749676615 Hartree
173 C9 Ryd(3d) 0.000505619 - 1.544586515 Hartree
174 C9 Ryd(4d) 0.000086181 - 2.984819406 Hartree
175 C9 Ryd(3d) 0.000422227 - 1.510417095 Hartree
176 C9 Ryd(4d) 0.000048408 - 2.919052134 Hartree
177 C9 Ryd(3d) 0.000672463 - 2.509838901 Hartree
178 C9 Ryd(4d) 0.000423230 - 3.780225250 Hartree
179 C9 Ryd(3d) 0.001301293 - 2.096461887 Hartree
180 C9 Ryd(4d) 0.000082351 - 3.366091797 Hartree
181 C10 Cor(1s) 1.999985092 - -10.176243699 Hartree
182 C10 Val(2s) 0.943060098 - -0.085018533 Hartree
183 C10 Ryd(3s) 0.001241119 - 1.232096777 Hartree
184 C10 Ryd(5s) 0.000052337 - 13.667415830 Hartree
185 C10 Ryd(4s) 0.000009047 - 5.866228002 Hartree
186 C10 Val(2p) 1.126379880 - -0.036230390 Hartree
187 C10 Ryd(3p) 0.004709731 - 1.089687444 Hartree
188 C10 Ryd(4p) 0.000217802 - 1.497046497 Hartree
189 C10 Ryd(5p) 0.000054205 - 3.241294480 Hartree
190 C10 Val(2p) 1.100729820 - -0.033759156 Hartree
191 C10 Ryd(3p) 0.004160404 - 1.027589668 Hartree
192 C10 Ryd(4p) 0.000259819 - 1.527856460 Hartree
193 C10 Ryd(5p) 0.000060688 - 3.304587764 Hartree
194 C10 Val(2p) 1.070486573 - -0.116793245 Hartree
195 C10 Ryd(3p) 0.001398377 - 0.498366403 Hartree
196 C10 Ryd(4p) 0.000407078 - 0.579850233 Hartree
197 C10 Ryd(5p) 0.000003868 - 2.532187242 Hartree
198 C10 Ryd(3d) 0.000616634 - 2.467656099 Hartree
199 C10 Ryd(4d) 0.000521647 - 3.757746755 Hartree
200 C10 Ryd(3d) 0.000409794 - 1.461928844 Hartree
201 C10 Ryd(4d) 0.000086684 - 2.990951424 Hartree
202 C10 Ryd(3d) 0.000429049 - 1.472316822 Hartree
203 C10 Ryd(4d) 0.000030168 - 2.995484946 Hartree
204 C10 Ryd(3d) 0.001003437 - 2.400554498 Hartree
205 C10 Ryd(4d) 0.000171927 - 3.731426779 Hartree
206 C10 Ryd(3d) 0.001358215 - 2.054347047 Hartree
207 C10 Ryd(4d) 0.000062965 - 3.382649940 Hartree
208 C11 Cor(1s) 1.999986020 - -10.229378221 Hartree
209 C11 Val(2s) 0.849390734 - -0.065549476 Hartree
210 C11 Ryd(3s) 0.001240426 - 1.483173429 Hartree
211 C11 Ryd(4s) 0.000055634 - 6.945842254 Hartree
212 C11 Ryd(5s) 0.000004281 - 8.669259933 Hartree
213 C11 Val(2p) 0.910381544 - -0.012692889 Hartree
214 C11 Ryd(3p) 0.005958301 - 1.078556518 Hartree
215 C11 Ryd(4p) 0.000095847 - 1.261536351 Hartree
216 C11 Ryd(5p) 0.000109133 - 3.468705091 Hartree
217 C11 Val(2p) 1.087113086 - -0.031042329 Hartree
218 C11 Ryd(3p) 0.003752292 - 1.102391247 Hartree
219 C11 Ryd(4p) 0.000169571 - 1.535386851 Hartree
220 C11 Ryd(5p) 0.000098740 - 3.092475130 Hartree
221 C11 Val(2p) 0.942688923 - -0.116698478 Hartree
222 C11 Ryd(3p) 0.000885492 - 0.580074523 Hartree
223 C11 Ryd(4p) 0.000171831 - 0.628440373 Hartree
224 C11 Ryd(5p) 0.000007217 - 2.445515566 Hartree
225 C11 Ryd(3d) 0.000689826 - 2.869520519 Hartree
226 C11 Ryd(4d) 0.000387745 - 3.437436536 Hartree
227 C11 Ryd(3d) 0.001119794 - 2.322989941 Hartree
228 C11 Ryd(4d) 0.000106840 - 2.335795256 Hartree
229 C11 Ryd(3d) 0.000503838 - 2.293313928 Hartree
230 C11 Ryd(4d) 0.000023043 - 2.339005358 Hartree
231 C11 Ryd(3d) 0.000726002 - 2.806852841 Hartree
232 C11 Ryd(4d) 0.000527763 - 3.387455475 Hartree
233 C11 Ryd(3d) 0.000741109 - 2.732363406 Hartree
234 C11 Ryd(4d) 0.000303206 - 2.949461988 Hartree
235 C12 Cor(1s) 1.999985140 - -10.176770696 Hartree
236 C12 Val(2s) 0.942686769 - -0.086382264 Hartree
237 C12 Ryd(3s) 0.001251341 - 1.305671194 Hartree
238 C12 Ryd(5s) 0.000054635 - 12.944452159 Hartree
239 C12 Ryd(4s) 0.000018587 - 6.314246058 Hartree
240 C12 Val(2p) 1.073915684 - -0.022664082 Hartree
241 C12 Ryd(3p) 0.003903878 - 0.891766352 Hartree
242 C12 Ryd(4p) 0.000254945 - 1.991530152 Hartree
243 C12 Ryd(5p) 0.000066570 - 3.217629314 Hartree
244 C12 Val(2p) 1.152220525 - -0.048686497 Hartree
245 C12 Ryd(3p) 0.005000923 - 1.274883994 Hartree
246 C12 Ryd(4p) 0.000260555 - 0.984056751 Hartree
247 C12 Ryd(5p) 0.000046039 - 3.428958735 Hartree
248 C12 Val(2p) 1.073465928 - -0.117660163 Hartree
249 C12 Ryd(3p) 0.001455232 - 0.505129616 Hartree
250 C12 Ryd(4p) 0.000442794 - 0.580077023 Hartree
251 C12 Ryd(5p) 0.000004105 - 2.552442315 Hartree
252 C12 Ryd(3d) 0.000977311 - 2.403408448 Hartree
253 C12 Ryd(4d) 0.000296810 - 3.738354147 Hartree
254 C12 Ryd(3d) 0.000323246 - 1.479810710 Hartree
255 C12 Ryd(4d) 0.000087811 - 3.031179728 Hartree
256 C12 Ryd(3d) 0.000507492 - 1.440996595 Hartree
257 C12 Ryd(4d) 0.000039114 - 2.966140882 Hartree
258 C12 Ryd(3d) 0.000658625 - 2.500874787 Hartree
259 C12 Ryd(4d) 0.000397965 - 3.761792563 Hartree
260 C12 Ryd(3d) 0.001376437 - 2.064377071 Hartree
261 C12 Ryd(4d) 0.000061799 - 3.390788194 Hartree
262 C13 Cor(1s) 1.999984656 - -10.182911461 Hartree
263 C13 Val(2s) 0.945282101 - -0.081582555 Hartree
264 C13 Ryd(3s) 0.001068338 - 1.672289417 Hartree
265 C13 Ryd(4s) 0.000037233 - 5.452136516 Hartree
266 C13 Ryd(5s) 0.000006785 - 17.796591036 Hartree
267 C13 Val(2p) 1.114751251 - -0.025293687 Hartree
268 C13 Ryd(4p) 0.004036125 - 1.331761280 Hartree
269 C13 Ryd(3p) 0.000417087 - 1.278262200 Hartree
270 C13 Ryd(5p) 0.000098701 - 3.577266683 Hartree
271 C13 Val(2p) 1.116573077 - -0.023426683 Hartree
272 C13 Ryd(4p) 0.005108340 - 1.122750846 Hartree
273 C13 Ryd(3p) 0.000199349 - 0.768894005 Hartree
274 C13 Ryd(5p) 0.000084378 - 3.454010423 Hartree
275 C13 Val(2p) 0.945404173 - -0.108925574 Hartree
276 C13 Ryd(4p) 0.001014393 - 0.540809813 Hartree
277 C13 Ryd(3p) 0.000463377 - 0.332526940 Hartree
278 C13 Ryd(5p) 0.000012317 - 2.753926718 Hartree
279 C13 Ryd(3d) 0.000578403 - 2.540573125 Hartree
280 C13 Ryd(4d) 0.000501784 - 3.783962461 Hartree
281 C13 Ryd(3d) 0.000542840 - 1.529616239 Hartree
282 C13 Ryd(4d) 0.000076639 - 2.938314065 Hartree
283 C13 Ryd(3d) 0.000381736 - 1.543274009 Hartree
284 C13 Ryd(4d) 0.000056216 - 2.951947377 Hartree
285 C13 Ryd(3d) 0.000931688 - 2.567976508 Hartree
286 C13 Ryd(4d) 0.000206638 - 3.762768231 Hartree
287 C13 Ryd(3d) 0.001339598 - 2.105235264 Hartree
288 C13 Ryd(4d) 0.000107006 - 3.369934178 Hartree
289 H14 Val(1s) 0.774865294 - 0.073444907 Hartree
290 H14 Ryd(2s) 0.001011539 - 0.882579761 Hartree
291 H14 Ryd(3s) 0.000220375 - 2.341768760 Hartree
292 H14 Ryd(2p) 0.000413523 - 2.435354126 Hartree
293 H14 Ryd(2p) 0.000386782 - 2.458250656 Hartree
294 H14 Ryd(2p) 0.000124577 - 1.819896929 Hartree
295 H15 Val(1s) 0.794828607 - 0.047539258 Hartree
296 H15 Ryd(2s) 0.001297216 - 0.611381745 Hartree
297 H15 Ryd(3s) 0.000141905 - 2.372283360 Hartree
298 H15 Ryd(2p) 0.000074853 - 2.239188501 Hartree
299 H15 Ryd(2p) 0.000661114 - 2.575585223 Hartree
300 H15 Ryd(2p) 0.000165772 - 1.810847431 Hartree
301 N16 Cor(1s) 1.999990777 - -14.337124845 Hartree
302 N16 Val(2s) 1.332888139 - -0.458795481 Hartree
303 N16 Ryd(4s) 0.000091151 - 1.528755425 Hartree
304 N16 Ryd(3s) 0.000053228 - 1.093841533 Hartree
305 N16 Ryd(5s) 0.000000582 - 34.858405960 Hartree
306 N16 Val(2p) 1.308599891 - -0.217198784 Hartree
307 N16 Ryd(3p) 0.002399952 - 0.466908208 Hartree
308 N16 Ryd(4p) 0.000419993 - 0.908574767 Hartree
309 N16 Ryd(5p) 0.000018222 - 4.393291534 Hartree
310 N16 Val(2p) 1.366962898 - -0.220925055 Hartree
311 N16 Ryd(3p) 0.003011261 - 0.616693822 Hartree
312 N16 Ryd(4p) 0.000042467 - 1.139004905 Hartree
313 N16 Ryd(5p) 0.000012555 - 4.027160582 Hartree
314 N16 Val(2p) 1.758957571 - -0.260013024 Hartree
315 N16 Ryd(3p) 0.006285750 - 0.369097248 Hartree
316 N16 Ryd(4p) 0.000035570 - 0.849159336 Hartree
317 N16 Ryd(5p) 0.000004636 - 3.671116291 Hartree
318 N16 Ryd(3d) 0.000888617 - 1.750700453 Hartree
319 N16 Ryd(4d) 0.000110690 - 5.150714844 Hartree
320 N16 Ryd(3d) 0.001457324 - 1.382058777 Hartree
321 N16 Ryd(4d) 0.000024652 - 4.896887245 Hartree
322 N16 Ryd(3d) 0.002752061 - 1.426072341 Hartree
323 N16 Ryd(4d) 0.000011882 - 4.912325920 Hartree
324 N16 Ryd(3d) 0.001968486 - 1.746602188 Hartree
325 N16 Ryd(4d) 0.000045459 - 5.121600243 Hartree
326 N16 Ryd(3d) 0.002596425 - 1.468011468 Hartree
327 N16 Ryd(4d) 0.000024984 - 4.913242123 Hartree
328 H17 Val(1s) 0.619163022 - 0.084250462 Hartree
329 H17 Ryd(2s) 0.000669012 - 0.912801250 Hartree
330 H17 Ryd(3s) 0.000144782 - 2.060151704 Hartree
331 H17 Ryd(2p) 0.000119618 - 2.012707781 Hartree
332 H17 Ryd(2p) 0.000384507 - 2.534666785 Hartree
333 H17 Ryd(2p) 0.000601630 - 1.914843974 Hartree
334 H18 Val(1s) 0.618843132 - 0.084575494 Hartree
335 H18 Ryd(2s) 0.000670409 - 0.919144641 Hartree
336 H18 Ryd(3s) 0.000143986 - 2.055651243 Hartree
337 H18 Ryd(2p) 0.000246182 - 2.233914935 Hartree
338 H18 Ryd(2p) 0.000258324 - 2.315141492 Hartree
339 H18 Ryd(2p) 0.000599792 - 1.913467037 Hartree
340 H19 Val(1s) 0.793992106 - 0.049132397 Hartree
341 H19 Ryd(2s) 0.001283964 - 0.601397101 Hartree
342 H19 Ryd(3s) 0.000146336 - 2.367894295 Hartree
343 H19 Ryd(2p) 0.000322127 - 2.401789364 Hartree
344 H19 Ryd(2p) 0.000416436 - 2.419306302 Hartree
345 H19 Ryd(2p) 0.000164390 - 1.812456602 Hartree
346 H20 Val(1s) 0.768159651 - 0.080455644 Hartree
347 H20 Ryd(2s) 0.000970572 - 0.755210627 Hartree
348 H20 Ryd(3s) 0.000209787 - 2.356411139 Hartree
349 H20 Ryd(2p) 0.000153252 - 2.272967871 Hartree
350 H20 Ryd(2p) 0.000656684 - 2.612048087 Hartree
351 H20 Ryd(2p) 0.000113492 - 1.823622365 Hartree
352 O21 Cor(1s) 1.999994224 - -19.097811466 Hartree
353 O21 Val(2s) 1.703973668 - -0.657691679 Hartree
354 O21 Ryd(4s) 0.000239757 - 3.601382643 Hartree
355 O21 Ryd(3s) 0.000043298 - 1.631230240 Hartree
356 O21 Ryd(5s) 0.000002023 - 46.434837278 Hartree
357 O21 Val(2p) 1.819542626 - -0.253666387 Hartree
358 O21 Ryd(3p) 0.002079934 - 0.848789383 Hartree
359 O21 Ryd(4p) 0.000101311 - 1.198257014 Hartree
360 O21 Ryd(5p) 0.000006102 - 5.338179264 Hartree
361 O21 Val(2p) 1.600228408 - -0.265221879 Hartree
362 O21 Ryd(3p) 0.000509057 - 0.843793314 Hartree
363 O21 Ryd(4p) 0.000211197 - 1.273127635 Hartree
364 O21 Ryd(5p) 0.000019896 - 5.977675975 Hartree
365 O21 Val(2p) 1.478679401 - -0.243252644 Hartree
366 O21 Ryd(3p) 0.001161826 - 0.531746959 Hartree
367 O21 Ryd(4p) 0.000041306 - 1.055227185 Hartree
368 O21 Ryd(5p) 0.000005922 - 4.932056934 Hartree
369 O21 Ryd(3d) 0.005391566 - 2.076036229 Hartree
370 O21 Ryd(4d) 0.000036732 - 7.146134767 Hartree
371 O21 Ryd(3d) 0.000562042 - 1.617568299 Hartree
372 O21 Ryd(4d) 0.000003393 - 6.816985541 Hartree
373 O21 Ryd(3d) 0.004695556 - 1.795728286 Hartree
374 O21 Ryd(4d) 0.000016460 - 6.991300758 Hartree
375 O21 Ryd(3d) 0.005890836 - 2.087244736 Hartree
376 O21 Ryd(4d) 0.000032286 - 7.113237875 Hartree
377 O21 Ryd(3d) 0.002043641 - 1.853292968 Hartree
378 O21 Ryd(4d) 0.000002835 - 6.971111559 Hartree
379 H22 Val(1s) 0.812640623 - 0.038750614 Hartree
380 H22 Ryd(2s) 0.001426570 - 0.489620310 Hartree
381 H22 Ryd(3s) 0.000075217 - 2.382077460 Hartree
382 H22 Ryd(2p) 0.000111674 - 2.065169900 Hartree
383 H22 Ryd(2p) 0.000337251 - 2.186320188 Hartree
384 H22 Ryd(2p) 0.000456915 - 2.353326337 Hartree
385 H23 Val(1s) 0.812378537 - 0.038966997 Hartree
386 H23 Ryd(2s) 0.001424603 - 0.489906730 Hartree
387 H23 Ryd(3s) 0.000075409 - 2.382005078 Hartree
388 H23 Ryd(2p) 0.000112128 - 2.065860300 Hartree
389 H23 Ryd(2p) 0.000341559 - 2.190536826 Hartree
390 H23 Ryd(2p) 0.000452053 - 2.348629298 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999984723 - -10.224028502 Hartree
2 CR(1)C2 s(100.00%) 1.999986063 - -10.167346801 Hartree
3 CR(1)O6 s(100.00%) 1.999993918 - -19.159667919 Hartree
4 CR(1)C7 s(100.00%) 1.999983654 - -10.291648435 Hartree
5 CR(1)C8 s(100.00%) 1.999985333 - -10.178429612 Hartree
6 CR(1)C9 s(100.00%) 1.999984811 - -10.180405398 Hartree
7 CR(1)C10 s(100.00%) 1.999985092 - -10.176243699 Hartree
8 CR(1)C11 s(100.00%) 1.999986020 - -10.229378221 Hartree
9 CR(1)C12 s(100.00%) 1.999985140 - -10.176770696 Hartree
10 CR(1)C13 s(100.00%) 1.999984656 - -10.182911461 Hartree
11 CR(1)N16 s(100.00%) 1.999990777 - -14.337124845 Hartree
12 CR(1)O21 s(100.00%) 1.999994224 - -19.097811466 Hartree
13 LP(1)O6 s(39.57%)p1.52(60.34%)d0.00(0.10%) 1.966167266 - -0.502017984 Hartree
14 LP(2)O6 s(0.00%)p1.00(99.87%)d0.00(0.13%) 1.804189315 - -0.321552904 Hartree
15 LP(1)N16 s(10.04%)p8.95(89.86%)d0.01(0.10%) 1.831393804 - -0.293865798 Hartree
16 LP(1)O21 s(59.23%)p0.69(40.69%)d0.00(0.09%) 1.980059032 - -0.550384176 Hartree
17 LP(2)O21 s(0.00%)p1.00(99.71%)d0.00(0.29%) 1.852980771 - -0.255986632 Hartree
18 BD(1)C1(C2) 1s(30.99%)p2.22(68.91%)d0.00(0.10%) 1.007395325 - -0.087032661 Hartree
19 BD(1)C2(C1) 2s(29.42%)p2.39(70.44%)d0.00(0.14%) 0.990690341 - -0.076357422 Hartree
20 BD(1)C1(O6) 1s(19.09%)p4.23(80.73%)d0.01(0.18%) 0.628198398 - -0.042316791 Hartree
21 BD(1)O6(C1) 6s(28.31%)p2.53(71.51%)d0.01(0.18%) 1.392093716 - -0.417075099 Hartree
22 BD(1)C1(H22) 1s(25.09%)p2.98(74.82%)d0.00(0.10%) 1.193894132 - -0.132103572 Hartree
23 BD(1)H22(C1) 22s(99.92%)p0.00(0.08%) 0.813296225 - 0.040451525 Hartree
24 BD(1)C1(H23) 1s(25.09%)p2.98(74.81%)d0.00(0.10%) 1.194128018 - -0.132109682 Hartree
25 BD(1)H23(C1) 23s(99.92%)p0.00(0.08%) 0.813033985 - 0.040665500 Hartree
26 BD(1)C2(H3) 2s(23.12%)p3.32(76.78%)d0.00(0.09%) 1.194190472 - -0.120372749 Hartree
27 BD(1)H3(C2) 3s(99.95%)p0.00(0.05%) 0.792302285 - 0.041683957 Hartree
28 BD(1)C2(H4) 2s(23.75%)p3.21(76.16%)d0.00(0.09%) 1.202025434 - -0.122363591 Hartree
29 BD(1)H4(C2) 4s(99.96%)p0.00(0.04%) 0.794948553 - 0.049036875 Hartree
30 BD(1)C2(H5) 2s(23.75%)p3.21(76.16%)d0.00(0.09%) 1.201795287 - -0.122356065 Hartree
31 BD(1)H5(C2) 5s(99.96%)p0.00(0.04%) 0.795194649 - 0.048823823 Hartree
32 BD(1)O6(C7) 6s(32.09%)p2.11(67.68%)d0.01(0.23%) 1.405436440 - -0.430135531 Hartree
33 BD(1)C7(O6) 7s(26.95%)p2.70(72.88%)d0.01(0.17%) 0.685961589 - -0.005504657 Hartree
34 BD(1)C7(C8) 7s(38.68%)p1.58(61.26%)d0.00(0.06%) 0.987718867 - -0.064434152 Hartree
35 BD(1)C8(C7) 8s(30.11%)p2.32(69.82%)d0.00(0.07%) 1.048527553 - -0.073623528 Hartree
36 BD(1)C7(O21) 7s(34.31%)p1.91(65.56%)d0.00(0.13%) 0.707828069 - 0.083549442 Hartree
37 BD(1)O21(C7) 21s(40.72%)p1.44(58.81%)d0.01(0.47%) 1.304651362 - -0.368891707 Hartree
38 BD(2)C7(O21) 7s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.772743049 - -0.114079514 Hartree
39 BD(2)O21(C7) 21s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.483805659 - -0.245272315 Hartree
40 BD(1)C8(C9) 8s(34.54%)p1.89(65.38%)d0.00(0.08%) 1.018209202 - -0.017140607 Hartree
41 BD(1)C9(C8) 9s(35.44%)p1.82(64.44%)d0.00(0.12%) 0.974316207 - 0.004392854 Hartree
42 BD(1)C8(C13) 8s(35.25%)p1.84(64.68%)d0.00(0.08%) 1.019170189 - -0.019007379 Hartree
43 BD(1)C13(C8) 13s(35.60%)p1.81(64.29%)d0.00(0.12%) 0.976605166 - 0.001572375 Hartree
44 BD(2)C8(C13) 8s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.098559003 - -0.109832319 Hartree
45 BD(2)C13(C8) 13s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.945928716 - -0.108651223 Hartree
46 BD(1)C9(C10) 9s(36.36%)p1.75(63.53%)d0.00(0.11%) 0.987492573 - 0.000535859 Hartree
47 BD(1)C10(C9) 10s(36.95%)p1.70(62.94%)d0.00(0.11%) 1.001158381 - -0.005313013 Hartree
48 BD(2)C9(C10) 9s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.934676399 - -0.106217265 Hartree
49 BD(2)C10(C9) 10s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.071713870 - -0.118035938 Hartree
50 BD(1)C9(H20) 9s(28.08%)p2.56(71.88%)d0.00(0.04%) 1.223487445 - -0.111505833 Hartree
51 BD(1)H20(C9) 20s(99.92%)p0.00(0.08%) 0.768774867 - 0.082465896 Hartree
52 BD(1)C10(C11) 10s(34.93%)p1.86(64.95%)d0.00(0.13%) 0.975616995 - -0.012400789 Hartree
53 BD(1)C11(C10) 11s(35.48%)p1.82(64.45%)d0.00(0.06%) 1.020619194 - -0.035880401 Hartree
54 BD(1)C10(H19) 10s(27.99%)p2.57(71.96%)d0.00(0.05%) 1.199732394 - -0.118114193 Hartree
55 BD(1)H19(C10) 19s(99.93%)p0.00(0.07%) 0.794555031 - 0.051134321 Hartree
56 BD(1)C11(C12) 11s(35.51%)p1.81(64.42%)d0.00(0.07%) 1.019918629 - -0.035570821 Hartree
57 BD(1)C12(C11) 12s(34.99%)p1.85(64.89%)d0.00(0.13%) 0.976227240 - -0.012922786 Hartree
58 BD(2)C11(C12) 11s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.943315413 - -0.117620602 Hartree
59 BD(2)C12(C11) 12s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.074653336 - -0.118817482 Hartree
60 BD(1)C11(N16) 11s(28.74%)p2.48(71.17%)d0.00(0.09%) 0.810797104 - -0.027559189 Hartree
61 BD(1)N16(C11) 16s(38.41%)p1.60(61.38%)d0.01(0.21%) 1.199118195 - -0.257662568 Hartree
62 BD(1)C12(C13) 12s(36.91%)p1.71(62.97%)d0.00(0.12%) 1.000223686 - -0.007236437 Hartree
63 BD(1)C13(C12) 13s(36.32%)p1.75(63.57%)d0.00(0.11%) 0.989052387 - -0.002738188 Hartree
64 BD(1)C12(H15) 12s(27.96%)p2.57(71.99%)d0.00(0.05%) 1.198734558 - -0.118615077 Hartree
65 BD(1)H15(C12) 15s(99.93%)p0.00(0.07%) 0.795388561 - 0.049528897 Hartree
66 BD(1)C13(H14) 13s(27.96%)p2.57(72.00%)d0.00(0.04%) 1.216871317 - -0.111069348 Hartree
67 BD(1)H14(C13) 14s(99.92%)p0.00(0.08%) 0.775490067 - 0.075418465 Hartree
68 BD(1)N16(H17) 16s(25.67%)p2.89(74.16%)d0.01(0.17%) 1.376156196 - -0.298289980 Hartree
69 BD(1)H17(N16) 17s(99.94%)p0.00(0.06%) 0.619572051 - 0.088232209 Hartree
70 BD(1)N16(H18) 16s(25.68%)p2.89(74.15%)d0.01(0.17%) 1.376485566 - -0.298308088 Hartree
71 BD(1)H18(N16) 18s(99.94%)p0.00(0.06%) 0.619252055 - 0.088558561 Hartree
72 RY(1)C1 s(30.04%)p2.15(64.55%)d0.18(5.41%) 0.003633829 - 1.104752813 Hartree
73 RY(2)C1 s(21.81%)p2.99(65.26%)d0.59(12.92%) 0.001772128 - 1.326011974 Hartree
74 RY(3)C1 s(0.00%)p1.00(78.03%)d0.28(21.97%) 0.001552985 - 1.004649789 Hartree
75 RY(4)C1 s(12.21%)p3.76(45.84%)d3.44(41.95%) 0.000984393 - 1.590666238 Hartree
76 RY(5)C1 s(5.01%)p10.55(52.85%)d8.41(42.14%) 0.000711225 - 1.578694389 Hartree
77 RY(6)C1 s(0.02%)p99.99(18.15%)d99.99(81.83%) 0.000662946 - 1.827611012 Hartree
78 RY(7)C1 s(24.09%)p1.40(33.84%)d1.75(42.07%) 0.000266480 - 4.401949558 Hartree
79 RY(8)C1 s(35.53%)p0.28(10.12%)d1.53(54.35%) 0.000082553 - 4.237701256 Hartree
80 RY(9)C1 s(0.04%)p99.99(5.35%)d99.99(94.61%) 0.000069945 - 1.948986734 Hartree
81 RY(10)C1 s(0.07%)p99.99(24.16%)d99.99(75.77%) 0.000039035 - 2.257453419 Hartree
82 RY(11)C1 s(2.48%)p23.13(57.35%)d16.20(40.17%) 0.000019548 - 3.106483300 Hartree
83 RY(12)C1 s(7.04%)p6.93(48.78%)d6.28(44.18%) 0.000007893 - 1.127046483 Hartree
84 RY(13)C1 s(37.31%)p0.44(16.59%)d1.24(46.10%) 0.000004402 - 2.623354195 Hartree
85 RY(14)C1 s(4.77%)p11.57(55.19%)d8.39(40.04%) 0.000002062 - 2.037412637 Hartree
86 RY(15)C1 s(1.40%)p61.79(86.29%)d8.82(12.31%) 0.000000250 - 3.658409969 Hartree
87 RY(16)C1 s(14.39%)p2.82(40.51%)d3.14(45.10%) 0.000001067 - 2.989344926 Hartree
88 RY(17)C1 s(22.07%)p2.53(55.77%)d1.00(22.16%) 0.000000341 - 5.164695880 Hartree
89 RY(18)C1 s(42.58%)p0.93(39.55%)d0.42(17.87%) 0.000000779 - 7.335378270 Hartree
90 RY(19)C1 s(28.41%)p1.48(42.01%)d1.04(29.58%) 0.000000221 - 5.083241774 Hartree
91 RY(20)C1 s(0.01%)p1.00(1.88%)d52.10(98.11%) 0.000000002 - 2.559292701 Hartree
92 RY(21)C1 s(7.76%)p6.59(51.13%)d5.30(41.11%) 0.000000948 - 3.273847963 Hartree
93 RY(22)C1 s(2.72%)p2.76(7.51%)d33.02(89.77%) 0.000000036 - 3.479485635 Hartree
94 RY(1)C2 s(6.49%)p13.78(89.45%)d0.63(4.06%) 0.002081779 - 0.846640901 Hartree
95 RY(2)C2 s(0.00%)p1.00(80.27%)d0.25(19.73%) 0.000746797 - 0.898013637 Hartree
96 RY(3)C2 s(36.38%)p1.47(53.54%)d0.28(10.08%) 0.000264357 - 5.898693067 Hartree
97 RY(4)C2 s(59.32%)p0.26(15.51%)d0.42(25.17%) 0.000097958 - 3.610814038 Hartree
98 RY(5)C2 s(3.58%)p12.11(43.35%)d14.83(53.07%) 0.000082341 - 1.934816236 Hartree
99 RY(6)C2 s(0.01%)p1.00(6.81%)d13.67(93.18%) 0.000060058 - 1.487175637 Hartree
100 RY(7)C2 s(13.71%)p1.04(14.20%)d5.26(72.09%) 0.000018866 - 1.853606923 Hartree
101 RY(8)C2 s(0.19%)p73.72(14.07%)d99.99(85.73%) 0.000011937 - 1.228217317 Hartree
102 RY(9)C2 s(23.00%)p1.67(38.49%)d1.67(38.50%) 0.000009182 - 1.035323967 Hartree
103 RY(10)C2 s(0.16%)p65.78(10.26%)d99.99(89.59%) 0.000004047 - 2.705820751 Hartree
104 RY(11)C2 s(50.88%)p0.83(42.42%)d0.13(6.71%) 0.000002449 - 0.936542671 Hartree
105 RY(12)C2 s(9.92%)p6.90(68.49%)d2.17(21.58%) 0.000000091 - 3.817355258 Hartree
106 RY(13)C2 s(0.47%)p99.99(92.41%)d15.07(7.11%) 0.000000765 - 0.874575248 Hartree
107 RY(14)C2 s(22.58%)p2.79(62.95%)d0.64(14.47%) 0.000001541 - 4.821480923 Hartree
108 RY(15)C2 s(35.30%)p0.30(10.70%)d1.53(54.00%) 0.000001998 - 3.979844086 Hartree
109 RY(16)C2 s(0.00%)p1.00(54.34%)d0.84(45.66%) 0.000000001 - 3.147304926 Hartree
110 RY(17)C2 s(2.09%)p2.32(4.85%)d44.52(93.05%) 0.000000024 - 3.689371688 Hartree
111 RY(18)C2 s(14.85%)p3.48(51.72%)d2.25(33.43%) 0.000000115 - 5.676625049 Hartree
112 RY(19)C2 s(0.01%)p1.00(38.84%)d1.57(61.15%) 0.000000007 - 3.448108402 Hartree
113 RY(20)C2 s(17.78%)p2.97(52.90%)d1.65(29.32%) 0.000000601 - 1.141197727 Hartree
114 RY(21)C2 s(2.86%)p18.66(53.31%)d15.34(43.83%) 0.000000965 - 2.572080449 Hartree
115 RY(22)C2 s(0.39%)p4.08(1.57%)d99.99(98.04%) 0.000000005 - 3.599910687 Hartree
116 RY(1)H3 s(95.97%)p0.04(4.03%) 0.000611279 - 0.512792672 Hartree
117 RY(2)H3 s(38.55%)p1.59(61.45%) 0.000090613 - 2.171156700 Hartree
118 RY(3)H3 s(0.01%)p1.00(99.99%) 0.000037825 - 1.883882376 Hartree
119 RY(4)H3 s(52.69%)p0.90(47.31%) 0.000035652 - 2.259935019 Hartree
120 RY(5)H3 s(12.82%)p6.80(87.18%) 0.000011552 - 2.300094382 Hartree
121 RY(1)H4 s(98.64%)p0.01(1.36%) 0.001151787 - 0.557840936 Hartree
122 RY(2)H4 s(66.44%)p0.51(33.56%) 0.000107988 - 2.470365560 Hartree
123 RY(3)H4 s(0.28%)p99.99(99.72%) 0.000075418 - 1.957255327 Hartree
124 RY(4)H4 s(2.09%)p46.85(97.91%) 0.000031420 - 2.018366676 Hartree
125 RY(5)H4 s(32.59%)p2.07(67.41%) 0.000015086 - 2.153626183 Hartree
126 RY(1)H5 s(98.64%)p0.01(1.36%) 0.001153402 - 0.557385447 Hartree
127 RY(2)H5 s(66.35%)p0.51(33.65%) 0.000107842 - 2.470435786 Hartree
128 RY(3)H5 s(0.30%)p99.99(99.70%) 0.000075489 - 1.957219604 Hartree
129 RY(4)H5 s(2.09%)p46.95(97.91%) 0.000031474 - 2.018848878 Hartree
130 RY(5)H5 s(32.67%)p2.06(67.33%) 0.000015108 - 2.153348279 Hartree
131 RY(1)O6 s(21.96%)p3.25(71.41%)d0.30(6.63%) 0.004524633 - 0.830864467 Hartree
132 RY(2)O6 s(0.00%)p1.00(97.02%)d0.03(2.98%) 0.003089532 - 0.617985866 Hartree
133 RY(3)O6 s(3.24%)p28.76(93.22%)d1.09(3.54%) 0.001010363 - 1.705497610 Hartree
134 RY(4)O6 s(42.67%)p1.25(53.24%)d0.10(4.09%) 0.000537446 - 1.879362583 Hartree
135 RY(5)O6 s(44.55%)p0.83(36.88%)d0.42(18.57%) 0.000431821 - 1.574815131 Hartree
136 RY(6)O6 s(25.69%)p1.75(44.88%)d1.15(29.44%) 0.000248473 - 2.073147214 Hartree
137 RY(7)O6 s(0.02%)p99.99(62.70%)d99.99(37.28%) 0.000117658 - 2.168956426 Hartree
138 RY(8)O6 s(14.13%)p1.77(25.00%)d4.31(60.86%) 0.000099921 - 2.281126110 Hartree
139 RY(9)O6 s(0.16%)p62.26(10.24%)d99.99(89.60%) 0.000098762 - 2.225852888 Hartree
140 RY(10)O6 s(37.32%)p0.73(27.14%)d0.95(35.54%) 0.000077268 - 2.140547164 Hartree
141 RY(11)O6 s(1.71%)p18.24(31.20%)d39.21(67.09%) 0.000023374 - 2.395343832 Hartree
142 RY(12)O6 s(0.00%)p1.00(13.76%)d6.27(86.24%) 0.000020869 - 2.090957693 Hartree
143 RY(13)O6 s(0.00%)p1.00(16.14%)d5.20(83.86%) 0.000012142 - 5.050504385 Hartree
144 RY(14)O6 s(1.06%)p22.87(24.21%)d70.60(74.73%) 0.000009257 - 6.165985820 Hartree
145 RY(15)O6 s(1.56%)p29.59(46.28%)d33.34(52.15%) 0.000004390 - 5.627157221 Hartree
146 RY(16)O6 s(0.31%)p41.82(12.99%)d99.99(86.70%) 0.000003316 - 2.004965429 Hartree
147 RY(17)O6 s(68.17%)p0.02(1.13%)d0.45(30.70%) 0.000000006 - 35.672767772 Hartree
148 RY(18)O6 s(1.53%)p54.22(82.75%)d10.30(15.73%) 0.000000770 - 6.087649694 Hartree
149 RY(19)O6 s(4.99%)p8.66(43.20%)d10.39(51.82%) 0.000001127 - 5.899877324 Hartree
150 RY(20)O6 s(0.03%)p99.99(87.10%)d99.99(12.87%) 0.000000004 - 5.199531190 Hartree
151 RY(21)O6 s(0.14%)p93.25(13.27%)d99.99(86.59%) 0.000000000 - 6.575334335 Hartree
152 RY(22)O6 s(30.78%)p0.22(6.84%)d2.03(62.38%) 0.000000112 - 18.762673863 Hartree
153 RY(1)C7 s(5.36%)p17.61(94.37%)d0.05(0.28%) 0.018081307 - 1.196649724 Hartree
154 RY(2)C7 s(7.96%)p7.21(57.42%)d4.35(34.62%) 0.005199380 - 1.848267778 Hartree
155 RY(3)C7 s(10.47%)p2.25(23.56%)d6.30(65.96%) 0.003197739 - 2.405345963 Hartree
156 RY(4)C7 s(0.00%)p1.00(0.78%)d99.99(99.21%) 0.002896994 - 2.152625144 Hartree
157 RY(5)C7 s(0.01%)p99.99(4.12%)d99.99(95.87%) 0.001193375 - 1.609072591 Hartree
158 RY(6)C7 s(11.94%)p1.21(14.48%)d6.16(73.58%) 0.000763828 - 3.714414071 Hartree
159 RY(7)C7 s(53.04%)p0.74(39.08%)d0.15(7.88%) 0.000559834 - 2.722222877 Hartree
160 RY(8)C7 s(13.93%)p2.56(35.70%)d3.62(50.37%) 0.000383825 - 3.305025911 Hartree
161 RY(9)C7 s(0.04%)p99.99(91.40%)d99.99(8.56%) 0.000234628 - 0.692205847 Hartree
162 RY(10)C7 s(13.45%)p4.72(63.47%)d1.72(23.07%) 0.000188016 - 1.864781833 Hartree
163 RY(11)C7 s(6.27%)p3.41(21.34%)d11.55(72.39%) 0.000119652 - 2.950738271 Hartree
164 RY(12)C7 s(13.87%)p2.41(33.38%)d3.80(52.75%) 0.000057109 - 5.197300971 Hartree
165 RY(13)C7 s(0.09%)p99.99(84.05%)d99.99(15.87%) 0.000053982 - 0.913510897 Hartree
166 RY(14)C7 s(0.08%)p69.33(5.48%)d99.99(94.45%) 0.000022639 - 2.570621904 Hartree
167 RY(15)C7 s(43.03%)p0.97(41.83%)d0.35(15.14%) 0.000012236 - 3.594386132 Hartree
168 RY(16)C7 s(26.84%)p1.25(33.69%)d1.47(39.47%) 0.000009196 - 2.512732072 Hartree
169 RY(17)C7 s(1.06%)p62.57(66.63%)d30.34(32.31%) 0.000006664 - 2.892515744 Hartree
170 RY(18)C7 s(10.35%)p5.94(61.48%)d2.72(28.17%) 0.000006925 - 2.548086905 Hartree
171 RY(19)C7 s(49.94%)p0.60(29.81%)d0.41(20.25%) 0.000000719 - 5.118623171 Hartree
172 RY(20)C7 s(20.64%)p3.11(64.28%)d0.73(15.07%) 0.000001655 - 4.007600802 Hartree
173 RY(21)C7 s(8.45%)p1.17(9.88%)d9.66(81.67%) 0.000002159 - 3.312699292 Hartree
174 RY(22)C7 s(3.22%)p7.55(24.30%)d22.52(72.48%) 0.000000077 - 2.786598341 Hartree
175 RY(1)C8 s(1.77%)p51.95(91.90%)d3.58(6.33%) 0.006218361 - 1.558270952 Hartree
176 RY(2)C8 s(0.27%)p99.99(94.90%)d18.06(4.83%) 0.005061788 - 1.314355786 Hartree
177 RY(3)C8 s(0.26%)p99.99(86.58%)d51.44(13.17%) 0.001240515 - 0.620616969 Hartree
178 RY(4)C8 s(78.59%)p0.06(4.96%)d0.21(16.45%) 0.000850516 - 1.347339497 Hartree
179 RY(5)C8 s(6.25%)p11.28(70.52%)d3.71(23.23%) 0.000577242 - 2.176065947 Hartree
180 RY(6)C8 s(0.15%)p20.17(3.11%)d99.99(96.73%) 0.000494786 - 2.220876400 Hartree
181 RY(7)C8 s(8.80%)p1.16(10.18%)d9.21(81.02%) 0.000394317 - 3.202983018 Hartree
182 RY(8)C8 s(0.07%)p96.84(7.00%)d99.99(92.93%) 0.000306810 - 1.764183873 Hartree
183 RY(9)C8 s(4.17%)p9.43(39.34%)d13.54(56.49%) 0.000293098 - 3.787017956 Hartree
184 RY(10)C8 s(32.24%)p1.47(47.55%)d0.63(20.21%) 0.000199894 - 5.086568368 Hartree
185 RY(11)C8 s(1.07%)p20.88(22.43%)d71.21(76.50%) 0.000170414 - 3.024425546 Hartree
186 RY(12)C8 s(0.62%)p45.58(28.23%)d99.99(71.15%) 0.000082311 - 1.885983362 Hartree
187 RY(13)C8 s(4.95%)p6.47(32.01%)d12.74(63.04%) 0.000043469 - 2.874112543 Hartree
188 RY(14)C8 s(11.82%)p2.88(34.07%)d4.58(54.10%) 0.000038336 - 2.943150834 Hartree
189 RY(15)C8 s(39.97%)p0.62(24.78%)d0.88(35.25%) 0.000021379 - 3.024143556 Hartree
190 RY(16)C8 s(3.63%)p15.70(57.05%)d10.82(39.32%) 0.000010325 - 3.835813481 Hartree
191 RY(17)C8 s(0.27%)p99.99(40.47%)d99.99(59.27%) 0.000006244 - 1.940440116 Hartree
192 RY(18)C8 s(10.53%)p6.00(63.14%)d2.50(26.32%) 0.000006907 - 4.420059194 Hartree
193 RY(19)C8 s(0.53%)p78.59(41.79%)d99.99(57.68%) 0.000002989 - 1.965620197 Hartree
194 RY(20)C8 s(3.43%)p0.59(2.02%)d27.60(94.55%) 0.000003754 - 4.423279304 Hartree
195 RY(21)C8 s(0.07%)p99.99(96.10%)d53.86(3.83%) 0.000000018 - 2.783818432 Hartree
196 RY(22)C8 s(90.64%)p0.02(2.01%)d0.08(7.34%) 0.000000511 - 17.114587150 Hartree
197 RY(1)C9 s(0.14%)p99.99(93.86%)d43.73(6.01%) 0.005661883 - 1.399515300 Hartree
198 RY(2)C9 s(0.77%)p99.99(96.39%)d3.68(2.84%) 0.002255700 - 1.110913712 Hartree
199 RY(3)C9 s(0.07%)p99.99(68.27%)d99.99(31.66%) 0.000955233 - 0.959795857 Hartree
200 RY(4)C9 s(2.09%)p7.79(16.25%)d39.12(81.66%) 0.000579220 - 1.584653124 Hartree
201 RY(5)C9 s(59.77%)p0.09(5.29%)d0.58(34.94%) 0.000474645 - 2.005400971 Hartree
202 RY(6)C9 s(4.26%)p5.75(24.49%)d16.74(71.25%) 0.000276017 - 3.893786546 Hartree
203 RY(7)C9 s(17.36%)p1.25(21.74%)d3.51(60.89%) 0.000182756 - 2.534739301 Hartree
204 RY(8)C9 s(0.67%)p99.99(80.83%)d27.76(18.51%) 0.000137395 - 1.989494467 Hartree
205 RY(9)C9 s(0.38%)p92.72(35.05%)d99.99(64.57%) 0.000121814 - 1.136462879 Hartree
206 RY(10)C9 s(1.59%)p7.28(11.59%)d54.52(86.82%) 0.000105896 - 2.963399250 Hartree
207 RY(11)C9 s(0.47%)p17.02(8.04%)d99.99(91.49%) 0.000030192 - 1.963809049 Hartree
208 RY(12)C9 s(27.54%)p0.41(11.33%)d2.22(61.12%) 0.000027655 - 4.645501359 Hartree
209 RY(13)C9 s(5.87%)p10.18(59.75%)d5.86(34.38%) 0.000020337 - 2.849513235 Hartree
210 RY(14)C9 s(27.48%)p0.93(25.54%)d1.71(46.98%) 0.000014207 - 3.558571640 Hartree
211 RY(15)C9 s(44.14%)p0.81(35.74%)d0.46(20.12%) 0.000011054 - 7.748047065 Hartree
212 RY(16)C9 s(3.58%)p19.80(70.80%)d7.16(25.62%) 0.000006767 - 3.961102353 Hartree
213 RY(17)C9 s(12.27%)p2.05(25.11%)d5.10(62.62%) 0.000002418 - 3.434203153 Hartree
214 RY(18)C9 s(25.61%)p1.22(31.21%)d1.69(43.18%) 0.000001148 - 3.904903271 Hartree
215 RY(19)C9 s(38.41%)p0.73(28.08%)d0.87(33.51%) 0.000001303 - 4.302462381 Hartree
216 RY(20)C9 s(3.17%)p21.31(67.62%)d9.20(29.21%) 0.000000195 - 2.509328434 Hartree
217 RY(21)C9 s(0.03%)p99.99(55.17%)d99.99(44.80%) 0.000000024 - 2.911775246 Hartree
218 RY(22)C9 s(24.46%)p1.15(28.05%)d1.94(47.49%) 0.000000805 - 2.965223676 Hartree
219 RY(1)C10 s(1.35%)p67.86(91.66%)d5.18(6.99%) 0.005111156 - 1.314578635 Hartree
220 RY(2)C10 s(0.91%)p99.99(96.00%)d3.41(3.09%) 0.001933581 - 1.220926089 Hartree
221 RY(3)C10 s(0.08%)p99.99(86.41%)d99.99(13.51%) 0.000964556 - 0.437837291 Hartree
222 RY(4)C10 s(53.03%)p0.13(6.84%)d0.76(40.13%) 0.000624658 - 2.125397121 Hartree
223 RY(5)C10 s(0.60%)p4.06(2.45%)d99.99(96.94%) 0.000381199 - 2.255797866 Hartree
224 RY(6)C10 s(1.33%)p26.87(35.63%)d47.54(63.04%) 0.000224948 - 2.009311631 Hartree
225 RY(7)C10 s(11.99%)p2.06(24.73%)d5.28(63.27%) 0.000162307 - 2.988933432 Hartree
226 RY(8)C10 s(0.79%)p54.84(43.17%)d71.21(56.05%) 0.000110436 - 2.473988381 Hartree
227 RY(9)C10 s(16.89%)p0.92(15.52%)d4.00(67.59%) 0.000087859 - 2.727375716 Hartree
228 RY(10)C10 s(11.32%)p5.21(58.93%)d2.63(29.75%) 0.000034534 - 2.471539028 Hartree
229 RY(11)C10 s(20.82%)p1.60(33.36%)d2.20(45.82%) 0.000019962 - 5.884796801 Hartree
230 RY(12)C10 s(19.39%)p1.49(28.95%)d2.66(51.66%) 0.000014299 - 2.460018370 Hartree
231 RY(13)C10 s(30.48%)p1.38(42.03%)d0.90(27.49%) 0.000008217 - 2.742520567 Hartree
232 RY(14)C10 s(22.55%)p1.16(26.06%)d2.28(51.39%) 0.000007047 - 5.746831601 Hartree
233 RY(15)C10 s(20.53%)p0.91(18.61%)d2.97(60.87%) 0.000005126 - 4.076525436 Hartree
234 RY(16)C10 s(31.51%)p0.86(27.19%)d1.31(41.30%) 0.000003409 - 4.502284239 Hartree
235 RY(17)C10 s(22.66%)p1.75(39.77%)d1.66(37.57%) 0.000002648 - 1.864721613 Hartree
236 RY(18)C10 s(2.78%)p18.12(50.41%)d16.83(46.81%) 0.000001400 - 1.634769861 Hartree
237 RY(19)C10 s(28.52%)p1.47(42.03%)d1.03(29.46%) 0.000001800 - 4.601850106 Hartree
238 RY(20)C10 s(0.29%)p53.22(15.39%)d99.99(84.32%) 0.000000069 - 3.253496164 Hartree
239 RY(21)C10 s(0.08%)p99.99(83.87%)d99.99(16.05%) 0.000000018 - 2.579335077 Hartree
240 RY(22)C10 s(2.25%)p13.87(31.17%)d29.62(66.58%) 0.000000499 - 3.388497534 Hartree
241 RY(1)C11 s(2.12%)p42.06(89.07%)d4.16(8.82%) 0.004364409 - 1.312727470 Hartree
242 RY(2)C11 s(0.00%)p1.00(93.82%)d0.07(6.18%) 0.003859578 - 1.433412262 Hartree
243 RY(3)C11 s(7.82%)p0.97(7.62%)d10.81(84.55%) 0.001302941 - 1.955706423 Hartree
244 RY(4)C11 s(35.06%)p0.97(33.91%)d0.89(31.03%) 0.001168492 - 1.664813258 Hartree
245 RY(5)C11 s(0.29%)p9.78(2.85%)d99.99(96.86%) 0.000574621 - 2.302059310 Hartree
246 RY(6)C11 s(23.88%)p0.61(14.52%)d2.58(61.60%) 0.000458620 - 2.500970329 Hartree
247 RY(7)C11 s(0.01%)p1.00(32.40%)d2.09(67.59%) 0.000355921 - 3.624942162 Hartree
248 RY(8)C11 s(7.78%)p6.78(52.72%)d5.08(39.50%) 0.000255461 - 1.727734663 Hartree
249 RY(9)C11 s(16.43%)p1.50(24.60%)d3.59(58.97%) 0.000129308 - 3.424185517 Hartree
250 RY(10)C11 s(0.42%)p99.99(43.96%)d99.99(55.62%) 0.000065986 - 1.503128774 Hartree
251 RY(11)C11 s(25.52%)p1.20(30.64%)d1.72(43.84%) 0.000020949 - 3.587490612 Hartree
252 RY(12)C11 s(13.59%)p4.25(57.75%)d2.11(28.67%) 0.000014295 - 2.189676328 Hartree
253 RY(13)C11 s(0.81%)p56.36(45.58%)d66.29(53.61%) 0.000012033 - 2.788773011 Hartree
254 RY(14)C11 s(50.68%)p0.42(21.10%)d0.56(28.22%) 0.000008615 - 1.804660102 Hartree
255 RY(15)C11 s(8.56%)p2.03(17.41%)d8.65(74.03%) 0.000004116 - 2.494371447 Hartree
256 RY(16)C11 s(38.27%)p0.39(14.87%)d1.22(46.86%) 0.000002732 - 5.301182916 Hartree
257 RY(17)C11 s(41.33%)p0.27(11.11%)d1.15(47.56%) 0.000001551 - 7.968283774 Hartree
258 RY(18)C11 s(0.22%)p79.86(17.75%)d99.99(82.03%) 0.000000096 - 2.315017423 Hartree
259 RY(19)C11 s(12.16%)p6.07(73.77%)d1.16(14.07%) 0.000000827 - 1.579268771 Hartree
260 RY(20)C11 s(0.09%)p99.99(97.92%)d22.08(1.99%) 0.000000014 - 2.786538721 Hartree
261 RY(21)C11 s(9.42%)p6.61(62.26%)d3.01(28.32%) 0.000000413 - 3.017634058 Hartree
262 RY(22)C11 s(5.80%)p9.37(54.37%)d6.87(39.83%) 0.000000899 - 2.473623027 Hartree
263 RY(1)C12 s(1.32%)p69.27(91.75%)d5.23(6.93%) 0.005153274 - 1.326631618 Hartree
264 RY(2)C12 s(1.09%)p88.12(96.00%)d2.68(2.91%) 0.001951465 - 1.248361441 Hartree
265 RY(3)C12 s(0.10%)p99.99(86.01%)d99.99(13.90%) 0.001041375 - 0.464048073 Hartree
266 RY(4)C12 s(54.28%)p0.13(7.03%)d0.71(38.69%) 0.000659501 - 2.266493884 Hartree
267 RY(5)C12 s(0.76%)p7.08(5.37%)d99.99(93.87%) 0.000398214 - 2.225062145 Hartree
268 RY(6)C12 s(1.01%)p30.49(30.92%)d67.11(68.06%) 0.000249248 - 1.568099299 Hartree
269 RY(7)C12 s(11.29%)p2.40(27.13%)d5.45(61.58%) 0.000167279 - 3.160351601 Hartree
270 RY(8)C12 s(1.49%)p32.59(48.53%)d33.57(49.98%) 0.000121405 - 2.410834060 Hartree
271 RY(9)C12 s(14.64%)p0.97(14.20%)d4.86(71.16%) 0.000090430 - 2.110041789 Hartree
272 RY(10)C12 s(10.02%)p7.45(74.67%)d1.53(15.30%) 0.000033432 - 2.468129516 Hartree
273 RY(11)C12 s(28.01%)p0.93(26.00%)d1.64(45.99%) 0.000018794 - 2.006823839 Hartree
274 RY(12)C12 s(41.38%)p0.54(22.32%)d0.88(36.30%) 0.000015414 - 6.975922552 Hartree
275 RY(13)C12 s(46.94%)p0.38(17.89%)d0.75(35.17%) 0.000010449 - 1.849097950 Hartree
276 RY(14)C12 s(8.96%)p6.04(54.11%)d4.12(36.92%) 0.000007785 - 3.446576450 Hartree
277 RY(15)C12 s(55.46%)p0.14(7.67%)d0.66(36.87%) 0.000006573 - 9.399512476 Hartree
278 RY(16)C12 s(3.00%)p7.10(21.28%)d25.27(75.72%) 0.000005145 - 3.013429349 Hartree
279 RY(17)C12 s(5.68%)p9.82(55.81%)d6.78(38.51%) 0.000002990 - 2.413501915 Hartree
280 RY(18)C12 s(11.35%)p1.35(15.34%)d6.46(73.31%) 0.000001855 - 3.722204526 Hartree
281 RY(19)C12 s(0.51%)p99.99(70.73%)d56.01(28.75%) 0.000000996 - 1.436903266 Hartree
282 RY(20)C12 s(0.29%)p38.25(10.91%)d99.99(88.80%) 0.000000140 - 3.250321572 Hartree
283 RY(21)C12 s(0.04%)p99.99(86.70%)d99.99(13.26%) 0.000000066 - 2.638130773 Hartree
284 RY(22)C12 s(2.50%)p11.95(29.83%)d27.10(67.68%) 0.000000471 - 3.350287470 Hartree
285 RY(1)C13 s(0.16%)p99.99(93.57%)d38.50(6.27%) 0.005464171 - 1.405872690 Hartree
286 RY(2)C13 s(1.86%)p51.74(96.00%)d1.16(2.15%) 0.002037939 - 1.247526264 Hartree
287 RY(3)C13 s(0.01%)p99.99(76.85%)d99.99(23.14%) 0.001235447 - 0.750446943 Hartree
288 RY(4)C13 s(0.48%)p24.35(11.64%)d99.99(87.88%) 0.000644971 - 1.788741941 Hartree
289 RY(5)C13 s(28.03%)p0.52(14.45%)d2.05(57.52%) 0.000428355 - 2.184944944 Hartree
290 RY(6)C13 s(19.07%)p2.99(57.04%)d1.25(23.89%) 0.000357220 - 2.226710154 Hartree
291 RY(7)C13 s(0.96%)p48.61(46.74%)d54.39(52.30%) 0.000227098 - 3.378179222 Hartree
292 RY(8)C13 s(1.65%)p17.35(28.61%)d42.29(69.74%) 0.000123491 - 2.110433247 Hartree
293 RY(9)C13 s(0.86%)p34.76(29.87%)d80.62(69.27%) 0.000113099 - 1.219092601 Hartree
294 RY(10)C13 s(19.91%)p1.61(32.11%)d2.41(47.98%) 0.000048334 - 1.726286645 Hartree
295 RY(11)C13 s(13.90%)p1.47(20.46%)d4.72(65.64%) 0.000036627 - 3.152956071 Hartree
296 RY(12)C13 s(4.00%)p10.09(40.31%)d13.93(55.69%) 0.000029745 - 1.432819202 Hartree
297 RY(13)C13 s(15.71%)p1.52(23.91%)d3.85(60.39%) 0.000025307 - 2.165290930 Hartree
298 RY(14)C13 s(73.76%)p0.11(7.77%)d0.25(18.47%) 0.000020201 - 5.563658361 Hartree
299 RY(15)C13 s(8.75%)p7.41(64.89%)d3.01(26.35%) 0.000011426 - 2.631236805 Hartree
300 RY(16)C13 s(5.06%)p7.18(36.31%)d11.60(58.64%) 0.000005436 - 3.002986307 Hartree
301 RY(17)C13 s(23.11%)p1.48(34.11%)d1.85(42.78%) 0.000006242 - 3.477892422 Hartree
302 RY(18)C13 s(3.35%)p13.01(43.65%)d15.80(53.00%) 0.000004621 - 3.079650506 Hartree
303 RY(19)C13 s(1.81%)p50.90(92.10%)d3.37(6.10%) 0.000000280 - 2.781779786 Hartree
304 RY(20)C13 s(45.91%)p0.13(5.91%)d1.05(48.18%) 0.000001279 - 9.382312210 Hartree
305 RY(21)C13 s(0.01%)p99.99(14.91%)d99.99(85.08%) 0.000000095 - 3.190109695 Hartree
306 RY(22)C13 s(31.76%)p0.91(28.98%)d1.24(39.26%) 0.000000602 - 9.257558270 Hartree
307 RY(1)H14 s(95.32%)p0.05(4.68%) 0.001059541 - 0.971395721 Hartree
308 RY(2)H14 s(79.83%)p0.25(20.17%) 0.000270621 - 2.591755246 Hartree
309 RY(3)H14 s(0.00%)p1.00(100.00%) 0.000124575 - 1.819900864 Hartree
310 RY(4)H14 s(4.04%)p23.75(95.96%) 0.000046648 - 2.217553233 Hartree
311 RY(5)H14 s(20.89%)p3.79(79.11%) 0.000030636 - 2.335271610 Hartree
312 RY(1)H15 s(97.90%)p0.02(2.10%) 0.001323700 - 0.683051864 Hartree
313 RY(2)H15 s(58.86%)p0.70(41.14%) 0.000225308 - 2.673733654 Hartree
314 RY(3)H15 s(0.09%)p99.99(99.91%) 0.000164838 - 1.810589220 Hartree
315 RY(4)H15 s(0.09%)p99.99(99.91%) 0.000036975 - 2.210520582 Hartree
316 RY(5)H15 s(43.14%)p1.32(56.86%) 0.000030085 - 2.229401302 Hartree
317 RY(1)N16 s(1.75%)p51.48(90.14%)d4.63(8.11%) 0.003157670 - 0.503879850 Hartree
318 RY(2)N16 s(0.00%)p1.00(95.63%)d0.05(4.37%) 0.002597398 - 0.841172429 Hartree
319 RY(3)N16 s(8.17%)p7.89(64.45%)d3.35(27.38%) 0.000395000 - 1.311828171 Hartree
320 RY(4)N16 s(0.00%)p1.00(3.42%)d28.28(96.58%) 0.000158823 - 1.761747373 Hartree
321 RY(5)N16 s(0.00%)p1.00(7.26%)d12.78(92.74%) 0.000071300 - 1.607774687 Hartree
322 RY(6)N16 s(2.87%)p8.11(23.27%)d25.74(73.86%) 0.000044541 - 1.388950394 Hartree
323 RY(7)N16 s(15.43%)p4.09(63.06%)d1.39(21.51%) 0.000037323 - 1.433014992 Hartree
324 RY(8)N16 s(69.64%)p0.42(29.16%)d0.02(1.20%) 0.000022216 - 1.771115832 Hartree
325 RY(9)N16 s(0.08%)p99.99(85.62%)d99.99(14.30%) 0.000010393 - 1.412278803 Hartree
326 RY(10)N16 s(7.31%)p4.56(33.36%)d8.12(59.33%) 0.000006713 - 1.778243234 Hartree
327 RY(11)N16 s(15.96%)p2.75(43.85%)d2.52(40.19%) 0.000005426 - 2.382652013 Hartree
328 RY(12)N16 s(55.36%)p0.12(6.90%)d0.68(37.74%) 0.000000020 - 20.400458102 Hartree
329 RY(13)N16 s(16.60%)p3.04(50.40%)d1.99(33.00%) 0.000000096 - 7.634121220 Hartree
330 RY(14)N16 s(7.32%)p9.50(69.50%)d3.17(23.18%) 0.000000042 - 4.365059041 Hartree
331 RY(15)N16 s(31.04%)p1.31(40.66%)d0.91(28.29%) 0.000000743 - 2.943659370 Hartree
332 RY(16)N16 s(0.51%)p59.36(30.34%)d99.99(69.15%) 0.000001615 - 4.215002462 Hartree
333 RY(17)N16 s(0.78%)p4.83(3.77%)d99.99(95.45%) 0.000000004 - 5.038086114 Hartree
334 RY(18)N16 s(34.53%)p0.53(18.27%)d1.37(47.21%) 0.000000854 - 3.086641886 Hartree
335 RY(19)N16 s(0.20%)p53.17(10.38%)d99.99(89.42%) 0.000000004 - 4.764119974 Hartree
336 RY(20)N16 s(1.67%)p43.07(71.83%)d15.89(26.50%) 0.000000301 - 4.245975580 Hartree
337 RY(21)N16 s(0.69%)p25.45(17.45%)d99.99(81.87%) 0.000000009 - 4.507805412 Hartree
338 RY(22)N16 s(30.29%)p1.38(41.76%)d0.92(27.95%) 0.000000194 - 9.287832364 Hartree
339 RY(1)H17 s(81.02%)p0.23(18.98%) 0.000726537 - 1.207225318 Hartree
340 RY(2)H17 s(23.82%)p3.20(76.18%) 0.000603410 - 1.663636648 Hartree
341 RY(3)H17 s(69.19%)p0.45(30.81%) 0.000117789 - 2.191089020 Hartree
342 RY(4)H17 s(5.35%)p17.71(94.65%) 0.000056218 - 2.012686025 Hartree
343 RY(5)H17 s(20.69%)p3.83(79.31%) 0.000006564 - 2.356552737 Hartree
344 RY(1)H18 s(81.24%)p0.23(18.76%) 0.000727772 - 1.208784773 Hartree
345 RY(2)H18 s(23.58%)p3.24(76.42%) 0.000601396 - 1.666483840 Hartree
346 RY(3)H18 s(69.24%)p0.44(30.76%) 0.000117763 - 2.190757520 Hartree
347 RY(4)H18 s(5.24%)p18.07(94.76%) 0.000056410 - 2.012195129 Hartree
348 RY(5)H18 s(20.77%)p3.82(79.23%) 0.000006429 - 2.355115017 Hartree
349 RY(1)H19 s(97.91%)p0.02(2.09%) 0.001309959 - 0.672519915 Hartree
350 RY(2)H19 s(59.63%)p0.68(40.37%) 0.000230600 - 2.670210267 Hartree
351 RY(3)H19 s(0.08%)p99.99(99.92%) 0.000163499 - 1.812224661 Hartree
352 RY(4)H19 s(2.56%)p38.08(97.44%) 0.000037039 - 2.214988531 Hartree
353 RY(5)H19 s(39.90%)p1.51(60.10%) 0.000029233 - 2.230898366 Hartree
354 RY(1)H20 s(96.28%)p0.04(3.72%) 0.001006141 - 0.843827985 Hartree
355 RY(2)H20 s(73.68%)p0.36(26.32%) 0.000276116 - 2.623501225 Hartree
356 RY(3)H20 s(0.00%)p1.00(100.00%) 0.000113489 - 1.823622915 Hartree
357 RY(4)H20 s(2.14%)p45.83(97.86%) 0.000058677 - 2.242058333 Hartree
358 RY(5)H20 s(27.98%)p2.57(72.02%) 0.000034148 - 2.285239381 Hartree
359 RY(1)O21 s(4.00%)p23.46(93.86%)d0.53(2.13%) 0.002037792 - 1.013760006 Hartree
360 RY(2)O21 s(0.00%)p1.00(98.32%)d0.02(1.68%) 0.001218740 - 0.580049337 Hartree
361 RY(3)O21 s(9.62%)p7.59(73.07%)d1.80(17.30%) 0.000286537 - 0.718734558 Hartree
362 RY(4)O21 s(3.98%)p5.95(23.69%)d18.18(72.33%) 0.000127302 - 2.157863175 Hartree
363 RY(5)O21 s(0.88%)p1.06(0.94%)d99.99(98.18%) 0.000104836 - 1.669015289 Hartree
364 RY(6)O21 s(60.46%)p0.60(36.22%)d0.05(3.31%) 0.000099829 - 5.003272228 Hartree
365 RY(7)O21 s(5.00%)p11.54(57.75%)d7.45(37.25%) 0.000044027 - 2.015323960 Hartree
366 RY(8)O21 s(11.91%)p3.89(46.27%)d3.51(41.82%) 0.000035721 - 1.590332681 Hartree
367 RY(9)O21 s(0.13%)p99.99(94.51%)d41.86(5.36%) 0.000034362 - 1.279735898 Hartree
368 RY(10)O21 s(33.44%)p0.96(31.97%)d1.03(34.59%) 0.000015343 - 1.639773399 Hartree
369 RY(11)O21 s(4.62%)p5.31(24.54%)d15.32(70.84%) 0.000010285 - 2.695856849 Hartree
370 RY(12)O21 s(59.17%)p0.59(34.77%)d0.10(6.07%) 0.000004058 - 4.911385460 Hartree
371 RY(13)O21 s(16.53%)p3.69(61.00%)d1.36(22.47%) 0.000003162 - 9.103554471 Hartree
372 RY(14)O21 s(67.40%)p0.27(18.49%)d0.21(14.11%) 0.000000326 - 31.046762781 Hartree
373 RY(15)O21 s(3.41%)p2.53(8.62%)d25.78(87.96%) 0.000000108 - 7.787324986 Hartree
374 RY(16)O21 s(0.05%)p99.99(17.36%)d99.99(82.59%) 0.000000001 - 6.504500308 Hartree
375 RY(17)O21 s(0.06%)p85.16(5.02%)d99.99(94.92%) 0.000000651 - 3.248300585 Hartree
376 RY(18)O21 s(0.12%)p91.08(10.93%)d99.99(88.94%) 0.000000194 - 5.598443612 Hartree
377 RY(19)O21 s(4.50%)p14.95(67.34%)d6.25(28.16%) 0.000000396 - 6.053671919 Hartree
378 RY(20)O21 s(6.59%)p3.27(21.54%)d10.91(71.87%) 0.000000536 - 8.312438508 Hartree
379 RY(21)O21 s(0.00%)p1.00(73.12%)d0.37(26.88%) 0.000000032 - 5.032784308 Hartree
380 RY(22)O21 s(8.16%)p0.22(1.80%)d11.04(90.04%) 0.000000021 - 10.172762765 Hartree
381 RY(1)H22 s(98.47%)p0.02(1.53%) 0.001456486 - 0.511058243 Hartree
382 RY(2)H22 s(31.04%)p2.22(68.96%) 0.000161993 - 2.124229678 Hartree
383 RY(3)H22 s(11.51%)p7.69(88.49%) 0.000080567 - 2.428399184 Hartree
384 RY(4)H22 s(44.81%)p1.23(55.19%) 0.000032068 - 2.202295989 Hartree
385 RY(5)H22 s(14.25%)p6.02(85.75%) 0.000020911 - 2.208830190 Hartree
386 RY(1)H23 s(98.46%)p0.02(1.54%) 0.001454550 - 0.511416484 Hartree
387 RY(2)H23 s(31.13%)p2.21(68.87%) 0.000162298 - 2.124173446 Hartree
388 RY(3)H23 s(11.55%)p7.66(88.45%) 0.000080535 - 2.428867872 Hartree
389 RY(4)H23 s(44.72%)p1.24(55.28%) 0.000032019 - 2.201755560 Hartree
390 RY(5)H23 s(14.22%)p6.03(85.78%) 0.000020903 - 2.209026367 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999984723 - -10.224028502 Hartree
2 CR(1)C2 2 1.999986063 - -10.167346801 Hartree
3 CR(1)O6 3 1.999993918 - -19.159667919 Hartree
4 CR(1)C7 4 1.999983654 - -10.291648435 Hartree
5 CR(1)C8 5 1.999985333 - -10.178429612 Hartree
6 CR(1)C9 6 1.999984811 - -10.180405398 Hartree
7 CR(1)C10 7 1.999985092 - -10.176243699 Hartree
8 CR(1)C11 8 1.999986020 - -10.229378221 Hartree
9 CR(1)C12 9 1.999985140 - -10.176770696 Hartree
10 CR(1)C13 10 1.999984656 - -10.182911461 Hartree
11 CR(1)N16 11 1.999990777 - -14.337124845 Hartree
12 CR(1)O21 12 1.999994224 - -19.097811466 Hartree
13 LP(1)O6 13 1.966167266 - -0.502017984 Hartree
14 LP(2)O6 14 1.804189315 - -0.321552904 Hartree
15 LP(1)N16 15 1.831393804 - -0.293865798 Hartree
16 LP(1)O21 16 1.980059032 - -0.550384176 Hartree
17 LP(2)O21 17 1.852980771 - -0.255986632 Hartree
18 BD(1)C1-C2 18, 19 1.990907624 - -0.552065686 Hartree
19 BD(1)C1-O6 20, 21 1.988932053 - -0.720133201 Hartree
20 BD(1)C1-H22 22, 23 1.985778721 - -0.484375974 Hartree
21 BD(1)C1-H23 24, 25 1.985773009 - -0.484330893 Hartree
22 BD(1)C2-H3 26, 27 1.982195803 - -0.473074057 Hartree
23 BD(1)C2-H4 28, 29 1.988442803 - -0.471724633 Hartree
24 BD(1)C2-H5 30, 31 1.988451843 - -0.471781383 Hartree
25 BD(1)O6-C7 32, 33 1.991532891 - -0.804161843 Hartree
26 BD(1)C7-C8 34, 35 1.974054519 - -0.583911477 Hartree
27 BD(1)C7-O21 36, 37 1.994843718 - -0.907577951 Hartree
28 BD(2)C7-O21 38, 39 1.984190503 - -0.374393167 Hartree
29 BD(1)C8-C9 40, 41 1.972089707 - -0.586079166 Hartree
30 BD(1)C8-C13 42, 43 1.974009773 - -0.589956380 Hartree
31 BD(2)C8-C13 44, 45 1.642705676 - -0.248962558 Hartree
32 BD(1)C9-C10 46, 47 1.976899218 - -0.597182789 Hartree
33 BD(2)C9-C10 48, 49 1.707092284 - -0.255949111 Hartree
34 BD(1)C9-H20 50, 51 1.978574275 - -0.476785830 Hartree
35 BD(1)C10-C11 52, 53 1.972825637 - -0.602047340 Hartree
36 BD(1)C10-H19 54, 55 1.980110374 - -0.488279516 Hartree
37 BD(1)C11-C12 56, 57 1.972880583 - -0.602649431 Hartree
38 BD(2)C11-C12 58, 59 1.611694358 - -0.256689763 Hartree
39 BD(1)C11-N16 60, 61 1.991856712 - -0.716932410 Hartree
40 BD(1)C12-C13 62, 63 1.976886244 - -0.598194415 Hartree
41 BD(1)C12-H15 64, 65 1.980061688 - -0.489083760 Hartree
42 BD(1)C13-H14 66, 67 1.978995324 - -0.481754212 Hartree
43 BD(1)N16-H17 68, 69 1.987694974 - -0.616081004 Hartree
44 BD(1)N16-H18 70, 71 1.987708682 - -0.615945930 Hartree
45 BD*(1)C1-C2 0.007178042 - 0.388675604 Hartree
46 BD*(1)C1-O6 0.031360061 - 0.260741311 Hartree
47 BD*(1)C1-H22 0.021411636 - 0.392723927 Hartree
48 BD*(1)C1-H23 0.021388994 - 0.392886711 Hartree
49 BD*(1)C2-H3 0.004296954 - 0.394385265 Hartree
50 BD*(1)C2-H4 0.008531184 - 0.398397917 Hartree
51 BD*(1)C2-H5 0.008538093 - 0.398249141 Hartree
52 BD*(1)O6-C7 0.099865138 - 0.368521655 Hartree
53 BD*(1)C7-C8 0.062191901 - 0.445853797 Hartree
54 BD*(1)C7-O21 0.017635712 - 0.622235686 Hartree
55 BD*(2)C7-O21 0.272358205 β 0.015041338 Hartree
56 BD*(1)C8-C9 0.020435702 β 0.573331414 Hartree
57 BD*(1)C8-C13 0.021765582 β 0.572521376 Hartree
58 BD*(2)C8-C13 0.401782043 β 0.030479016 Hartree
59 BD*(1)C9-C10 0.011751735 β 0.592405635 Hartree
60 BD*(2)C9-C10 0.299297985 β 0.031695908 Hartree
61 BD*(1)C9-H20 0.013688037 β 0.447745893 Hartree
62 BD*(1)C10-C11 0.023410552 β 0.553766150 Hartree
63 BD*(1)C10-H19 0.014177051 β 0.421299644 Hartree
64 BD*(1)C11-C12 0.023265286 β 0.554155823 Hartree
65 BD*(2)C11-C12 0.406274391 β 0.020251680 Hartree
66 BD*(1)C11-N16 0.018058587 β 0.431710654 Hartree
67 BD*(1)C12-C13 0.012389829 β 0.588219789 Hartree
68 BD*(1)C12-H15 0.014061432 β 0.419997580 Hartree
69 BD*(1)C13-H14 0.013366061 β 0.446103329 Hartree
70 BD*(1)N16-H17 0.008033274 β 0.406023233 Hartree
71 BD*(1)N16-H18 0.008028940 β 0.406196403 Hartree
72 RY(1)C1 72 0.003633829 β 1.104752813 Hartree
73 RY(2)C1 73 0.001772128 β 1.326011974 Hartree
74 RY(3)C1 74 0.001552985 β 1.004649789 Hartree
75 RY(4)C1 75 0.000984393 β 1.590666238 Hartree
76 RY(5)C1 76 0.000711225 β 1.578694389 Hartree
77 RY(6)C1 77 0.000662946 β 1.827611012 Hartree
78 RY(7)C1 78 0.000266480 β 4.401949558 Hartree
79 RY(8)C1 79 0.000082553 β 4.237701256 Hartree
80 RY(9)C1 80 0.000069945 β 1.948986734 Hartree
81 RY(10)C1 81 0.000039035 β 2.257453419 Hartree
82 RY(11)C1 82 0.000019548 β 3.106483300 Hartree
83 RY(12)C1 83 0.000007893 β 1.127046483 Hartree
84 RY(13)C1 84 0.000004402 β 2.623354195 Hartree
85 RY(14)C1 85 0.000002062 β 2.037412637 Hartree
86 RY(15)C1 86 0.000000250 β 3.658409969 Hartree
87 RY(16)C1 87 0.000001067 β 2.989344926 Hartree
88 RY(17)C1 88 0.000000341 β 5.164695880 Hartree
89 RY(18)C1 89 0.000000779 β 7.335378270 Hartree
90 RY(19)C1 90 0.000000221 β 5.083241774 Hartree
91 RY(20)C1 91 0.000000002 β 2.559292701 Hartree
92 RY(21)C1 92 0.000000948 β 3.273847963 Hartree
93 RY(22)C1 93 0.000000036 β 3.479485635 Hartree
94 RY(1)C2 94 0.002081779 β 0.846640901 Hartree
95 RY(2)C2 95 0.000746797 β 0.898013637 Hartree
96 RY(3)C2 96 0.000264357 β 5.898693067 Hartree
97 RY(4)C2 97 0.000097958 β 3.610814038 Hartree
98 RY(5)C2 98 0.000082341 β 1.934816236 Hartree
99 RY(6)C2 99 0.000060058 β 1.487175637 Hartree
100 RY(7)C2 100 0.000018866 β 1.853606923 Hartree
101 RY(8)C2 101 0.000011937 β 1.228217317 Hartree
102 RY(9)C2 102 0.000009182 β 1.035323967 Hartree
103 RY(10)C2 103 0.000004047 β 2.705820751 Hartree
104 RY(11)C2 104 0.000002449 β 0.936542671 Hartree
105 RY(12)C2 105 0.000000091 β 3.817355258 Hartree
106 RY(13)C2 106 0.000000765 β 0.874575248 Hartree
107 RY(14)C2 107 0.000001541 β 4.821480923 Hartree
108 RY(15)C2 108 0.000001998 β 3.979844086 Hartree
109 RY(16)C2 109 0.000000001 β 3.147304926 Hartree
110 RY(17)C2 110 0.000000024 β 3.689371688 Hartree
111 RY(18)C2 111 0.000000115 β 5.676625049 Hartree
112 RY(19)C2 112 0.000000007 β 3.448108402 Hartree
113 RY(20)C2 113 0.000000601 β 1.141197727 Hartree
114 RY(21)C2 114 0.000000965 β 2.572080449 Hartree
115 RY(22)C2 115 0.000000005 β 3.599910687 Hartree
116 RY(1)H3 116 0.000611279 β 0.512792672 Hartree
117 RY(2)H3 117 0.000090613 β 2.171156700 Hartree
118 RY(3)H3 118 0.000037825 β 1.883882376 Hartree
119 RY(4)H3 119 0.000035652 β 2.259935019 Hartree
120 RY(5)H3 120 0.000011552 β 2.300094382 Hartree
121 RY(1)H4 121 0.001151787 β 0.557840936 Hartree
122 RY(2)H4 122 0.000107988 β 2.470365560 Hartree
123 RY(3)H4 123 0.000075418 β 1.957255327 Hartree
124 RY(4)H4 124 0.000031420 β 2.018366676 Hartree
125 RY(5)H4 125 0.000015086 β 2.153626183 Hartree
126 RY(1)H5 126 0.001153402 β 0.557385447 Hartree
127 RY(2)H5 127 0.000107842 β 2.470435786 Hartree
128 RY(3)H5 128 0.000075489 β 1.957219604 Hartree
129 RY(4)H5 129 0.000031474 β 2.018848878 Hartree
130 RY(5)H5 130 0.000015108 β 2.153348279 Hartree
131 RY(1)O6 131 0.004524633 β 0.830864467 Hartree
132 RY(2)O6 132 0.003089532 β 0.617985866 Hartree
133 RY(3)O6 133 0.001010363 β 1.705497610 Hartree
134 RY(4)O6 134 0.000537446 β 1.879362583 Hartree
135 RY(5)O6 135 0.000431821 β 1.574815131 Hartree
136 RY(6)O6 136 0.000248473 β 2.073147214 Hartree
137 RY(7)O6 137 0.000117658 β 2.168956426 Hartree
138 RY(8)O6 138 0.000099921 β 2.281126110 Hartree
139 RY(9)O6 139 0.000098762 β 2.225852888 Hartree
140 RY(10)O6 140 0.000077268 β 2.140547164 Hartree
141 RY(11)O6 141 0.000023374 β 2.395343832 Hartree
142 RY(12)O6 142 0.000020869 β 2.090957693 Hartree
143 RY(13)O6 143 0.000012142 β 5.050504385 Hartree
144 RY(14)O6 144 0.000009257 β 6.165985820 Hartree
145 RY(15)O6 145 0.000004390 β 5.627157221 Hartree
146 RY(16)O6 146 0.000003316 β 2.004965429 Hartree
147 RY(17)O6 147 0.000000006 β 35.672767772 Hartree
148 RY(18)O6 148 0.000000770 β 6.087649694 Hartree
149 RY(19)O6 149 0.000001127 β 5.899877324 Hartree
150 RY(20)O6 150 0.000000004 β 5.199531190 Hartree
151 RY(21)O6 151 0.000000000 β 6.575334335 Hartree
152 RY(22)O6 152 0.000000112 β 18.762673863 Hartree
153 RY(1)C7 153 0.018081307 β 1.196649724 Hartree
154 RY(2)C7 154 0.005199380 β 1.848267778 Hartree
155 RY(3)C7 155 0.003197739 β 2.405345963 Hartree
156 RY(4)C7 156 0.002896994 β 2.152625144 Hartree
157 RY(5)C7 157 0.001193375 β 1.609072591 Hartree
158 RY(6)C7 158 0.000763828 β 3.714414071 Hartree
159 RY(7)C7 159 0.000559834 β 2.722222877 Hartree
160 RY(8)C7 160 0.000383825 β 3.305025911 Hartree
161 RY(9)C7 161 0.000234628 β 0.692205847 Hartree
162 RY(10)C7 162 0.000188016 β 1.864781833 Hartree
163 RY(11)C7 163 0.000119652 β 2.950738271 Hartree
164 RY(12)C7 164 0.000057109 β 5.197300971 Hartree
165 RY(13)C7 165 0.000053982 β 0.913510897 Hartree
166 RY(14)C7 166 0.000022639 β 2.570621904 Hartree
167 RY(15)C7 167 0.000012236 β 3.594386132 Hartree
168 RY(16)C7 168 0.000009196 β 2.512732072 Hartree
169 RY(17)C7 169 0.000006664 β 2.892515744 Hartree
170 RY(18)C7 170 0.000006925 β 2.548086905 Hartree
171 RY(19)C7 171 0.000000719 β 5.118623171 Hartree
172 RY(20)C7 172 0.000001655 β 4.007600802 Hartree
173 RY(21)C7 173 0.000002159 β 3.312699292 Hartree
174 RY(22)C7 174 0.000000077 β 2.786598341 Hartree
175 RY(1)C8 175 0.006218361 β 1.558270952 Hartree
176 RY(2)C8 176 0.005061788 β 1.314355786 Hartree
177 RY(3)C8 177 0.001240515 β 0.620616969 Hartree
178 RY(4)C8 178 0.000850516 β 1.347339497 Hartree
179 RY(5)C8 179 0.000577242 β 2.176065947 Hartree
180 RY(6)C8 180 0.000494786 β 2.220876400 Hartree
181 RY(7)C8 181 0.000394317 β 3.202983018 Hartree
182 RY(8)C8 182 0.000306810 β 1.764183873 Hartree
183 RY(9)C8 183 0.000293098 β 3.787017956 Hartree
184 RY(10)C8 184 0.000199894 β 5.086568368 Hartree
185 RY(11)C8 185 0.000170414 β 3.024425546 Hartree
186 RY(12)C8 186 0.000082311 β 1.885983362 Hartree
187 RY(13)C8 187 0.000043469 β 2.874112543 Hartree
188 RY(14)C8 188 0.000038336 β 2.943150834 Hartree
189 RY(15)C8 189 0.000021379 β 3.024143556 Hartree
190 RY(16)C8 190 0.000010325 β 3.835813481 Hartree
191 RY(17)C8 191 0.000006244 β 1.940440116 Hartree
192 RY(18)C8 192 0.000006907 β 4.420059194 Hartree
193 RY(19)C8 193 0.000002989 β 1.965620197 Hartree
194 RY(20)C8 194 0.000003754 β 4.423279304 Hartree
195 RY(21)C8 195 0.000000018 β 2.783818432 Hartree
196 RY(22)C8 196 0.000000511 β 17.114587150 Hartree
197 RY(1)C9 197 0.005661883 β 1.399515300 Hartree
198 RY(2)C9 198 0.002255700 β 1.110913712 Hartree
199 RY(3)C9 199 0.000955233 β 0.959795857 Hartree
200 RY(4)C9 200 0.000579220 β 1.584653124 Hartree
201 RY(5)C9 201 0.000474645 β 2.005400971 Hartree
202 RY(6)C9 202 0.000276017 β 3.893786546 Hartree
203 RY(7)C9 203 0.000182756 β 2.534739301 Hartree
204 RY(8)C9 204 0.000137395 β 1.989494467 Hartree
205 RY(9)C9 205 0.000121814 β 1.136462879 Hartree
206 RY(10)C9 206 0.000105896 β 2.963399250 Hartree
207 RY(11)C9 207 0.000030192 β 1.963809049 Hartree
208 RY(12)C9 208 0.000027655 β 4.645501359 Hartree
209 RY(13)C9 209 0.000020337 β 2.849513235 Hartree
210 RY(14)C9 210 0.000014207 β 3.558571640 Hartree
211 RY(15)C9 211 0.000011054 β 7.748047065 Hartree
212 RY(16)C9 212 0.000006767 β 3.961102353 Hartree
213 RY(17)C9 213 0.000002418 β 3.434203153 Hartree
214 RY(18)C9 214 0.000001148 β 3.904903271 Hartree
215 RY(19)C9 215 0.000001303 β 4.302462381 Hartree
216 RY(20)C9 216 0.000000195 β 2.509328434 Hartree
217 RY(21)C9 217 0.000000024 β 2.911775246 Hartree
218 RY(22)C9 218 0.000000805 β 2.965223676 Hartree
219 RY(1)C10 219 0.005111156 β 1.314578635 Hartree
220 RY(2)C10 220 0.001933581 β 1.220926089 Hartree
221 RY(3)C10 221 0.000964556 β 0.437837291 Hartree
222 RY(4)C10 222 0.000624658 β 2.125397121 Hartree
223 RY(5)C10 223 0.000381199 β 2.255797866 Hartree
224 RY(6)C10 224 0.000224948 β 2.009311631 Hartree
225 RY(7)C10 225 0.000162307 β 2.988933432 Hartree
226 RY(8)C10 226 0.000110436 β 2.473988381 Hartree
227 RY(9)C10 227 0.000087859 β 2.727375716 Hartree
228 RY(10)C10 228 0.000034534 β 2.471539028 Hartree
229 RY(11)C10 229 0.000019962 β 5.884796801 Hartree
230 RY(12)C10 230 0.000014299 β 2.460018370 Hartree
231 RY(13)C10 231 0.000008217 β 2.742520567 Hartree
232 RY(14)C10 232 0.000007047 β 5.746831601 Hartree
233 RY(15)C10 233 0.000005126 β 4.076525436 Hartree
234 RY(16)C10 234 0.000003409 β 4.502284239 Hartree
235 RY(17)C10 235 0.000002648 β 1.864721613 Hartree
236 RY(18)C10 236 0.000001400 β 1.634769861 Hartree
237 RY(19)C10 237 0.000001800 β 4.601850106 Hartree
238 RY(20)C10 238 0.000000069 β 3.253496164 Hartree
239 RY(21)C10 239 0.000000018 β 2.579335077 Hartree
240 RY(22)C10 240 0.000000499 β 3.388497534 Hartree
241 RY(1)C11 241 0.004364409 β 1.312727470 Hartree
242 RY(2)C11 242 0.003859578 β 1.433412262 Hartree
243 RY(3)C11 243 0.001302941 β 1.955706423 Hartree
244 RY(4)C11 244 0.001168492 β 1.664813258 Hartree
245 RY(5)C11 245 0.000574621 β 2.302059310 Hartree
246 RY(6)C11 246 0.000458620 β 2.500970329 Hartree
247 RY(7)C11 247 0.000355921 β 3.624942162 Hartree
248 RY(8)C11 248 0.000255461 β 1.727734663 Hartree
249 RY(9)C11 249 0.000129308 β 3.424185517 Hartree
250 RY(10)C11 250 0.000065986 β 1.503128774 Hartree
251 RY(11)C11 251 0.000020949 β 3.587490612 Hartree
252 RY(12)C11 252 0.000014295 β 2.189676328 Hartree
253 RY(13)C11 253 0.000012033 β 2.788773011 Hartree
254 RY(14)C11 254 0.000008615 β 1.804660102 Hartree
255 RY(15)C11 255 0.000004116 β 2.494371447 Hartree
256 RY(16)C11 256 0.000002732 β 5.301182916 Hartree
257 RY(17)C11 257 0.000001551 β 7.968283774 Hartree
258 RY(18)C11 258 0.000000096 β 2.315017423 Hartree
259 RY(19)C11 259 0.000000827 β 1.579268771 Hartree
260 RY(20)C11 260 0.000000014 β 2.786538721 Hartree
261 RY(21)C11 261 0.000000413 β 3.017634058 Hartree
262 RY(22)C11 262 0.000000899 β 2.473623027 Hartree
263 RY(1)C12 263 0.005153274 β 1.326631618 Hartree
264 RY(2)C12 264 0.001951465 β 1.248361441 Hartree
265 RY(3)C12 265 0.001041375 β 0.464048073 Hartree
266 RY(4)C12 266 0.000659501 β 2.266493884 Hartree
267 RY(5)C12 267 0.000398214 β 2.225062145 Hartree
268 RY(6)C12 268 0.000249248 β 1.568099299 Hartree
269 RY(7)C12 269 0.000167279 β 3.160351601 Hartree
270 RY(8)C12 270 0.000121405 β 2.410834060 Hartree
271 RY(9)C12 271 0.000090430 β 2.110041789 Hartree
272 RY(10)C12 272 0.000033432 β 2.468129516 Hartree
273 RY(11)C12 273 0.000018794 β 2.006823839 Hartree
274 RY(12)C12 274 0.000015414 β 6.975922552 Hartree
275 RY(13)C12 275 0.000010449 β 1.849097950 Hartree
276 RY(14)C12 276 0.000007785 β 3.446576450 Hartree
277 RY(15)C12 277 0.000006573 β 9.399512476 Hartree
278 RY(16)C12 278 0.000005145 β 3.013429349 Hartree
279 RY(17)C12 279 0.000002990 β 2.413501915 Hartree
280 RY(18)C12 280 0.000001855 β 3.722204526 Hartree
281 RY(19)C12 281 0.000000996 β 1.436903266 Hartree
282 RY(20)C12 282 0.000000140 β 3.250321572 Hartree
283 RY(21)C12 283 0.000000066 β 2.638130773 Hartree
284 RY(22)C12 284 0.000000471 β 3.350287470 Hartree
285 RY(1)C13 285 0.005464171 β 1.405872690 Hartree
286 RY(2)C13 286 0.002037939 β 1.247526264 Hartree
287 RY(3)C13 287 0.001235447 β 0.750446943 Hartree
288 RY(4)C13 288 0.000644971 β 1.788741941 Hartree
289 RY(5)C13 289 0.000428355 β 2.184944944 Hartree
290 RY(6)C13 290 0.000357220 β 2.226710154 Hartree
291 RY(7)C13 291 0.000227098 β 3.378179222 Hartree
292 RY(8)C13 292 0.000123491 β 2.110433247 Hartree
293 RY(9)C13 293 0.000113099 β 1.219092601 Hartree
294 RY(10)C13 294 0.000048334 β 1.726286645 Hartree
295 RY(11)C13 295 0.000036627 β 3.152956071 Hartree
296 RY(12)C13 296 0.000029745 β 1.432819202 Hartree
297 RY(13)C13 297 0.000025307 β 2.165290930 Hartree
298 RY(14)C13 298 0.000020201 β 5.563658361 Hartree
299 RY(15)C13 299 0.000011426 β 2.631236805 Hartree
300 RY(16)C13 300 0.000005436 β 3.002986307 Hartree
301 RY(17)C13 301 0.000006242 β 3.477892422 Hartree
302 RY(18)C13 302 0.000004621 β 3.079650506 Hartree
303 RY(19)C13 303 0.000000280 β 2.781779786 Hartree
304 RY(20)C13 304 0.000001279 β 9.382312210 Hartree
305 RY(21)C13 305 0.000000095 β 3.190109695 Hartree
306 RY(22)C13 306 0.000000602 β 9.257558270 Hartree
307 RY(1)H14 307 0.001059541 β 0.971395721 Hartree
308 RY(2)H14 308 0.000270621 β 2.591755246 Hartree
309 RY(3)H14 309 0.000124575 β 1.819900864 Hartree
310 RY(4)H14 310 0.000046648 β 2.217553233 Hartree
311 RY(5)H14 311 0.000030636 β 2.335271610 Hartree
312 RY(1)H15 312 0.001323700 β 0.683051864 Hartree
313 RY(2)H15 313 0.000225308 β 2.673733654 Hartree
314 RY(3)H15 314 0.000164838 β 1.810589220 Hartree
315 RY(4)H15 315 0.000036975 β 2.210520582 Hartree
316 RY(5)H15 316 0.000030085 β 2.229401302 Hartree
317 RY(1)N16 317 0.003157670 β 0.503879850 Hartree
318 RY(2)N16 318 0.002597398 β 0.841172429 Hartree
319 RY(3)N16 319 0.000395000 β 1.311828171 Hartree
320 RY(4)N16 320 0.000158823 β 1.761747373 Hartree
321 RY(5)N16 321 0.000071300 β 1.607774687 Hartree
322 RY(6)N16 322 0.000044541 β 1.388950394 Hartree
323 RY(7)N16 323 0.000037323 β 1.433014992 Hartree
324 RY(8)N16 324 0.000022216 β 1.771115832 Hartree
325 RY(9)N16 325 0.000010393 β 1.412278803 Hartree
326 RY(10)N16 326 0.000006713 β 1.778243234 Hartree
327 RY(11)N16 327 0.000005426 β 2.382652013 Hartree
328 RY(12)N16 328 0.000000020 β 20.400458102 Hartree
329 RY(13)N16 329 0.000000096 β 7.634121220 Hartree
330 RY(14)N16 330 0.000000042 β 4.365059041 Hartree
331 RY(15)N16 331 0.000000743 β 2.943659370 Hartree
332 RY(16)N16 332 0.000001615 β 4.215002462 Hartree
333 RY(17)N16 333 0.000000004 β 5.038086114 Hartree
334 RY(18)N16 334 0.000000854 β 3.086641886 Hartree
335 RY(19)N16 335 0.000000004 β 4.764119974 Hartree
336 RY(20)N16 336 0.000000301 β 4.245975580 Hartree
337 RY(21)N16 337 0.000000009 β 4.507805412 Hartree
338 RY(22)N16 338 0.000000194 β 9.287832364 Hartree
339 RY(1)H17 339 0.000726537 β 1.207225318 Hartree
340 RY(2)H17 340 0.000603410 β 1.663636648 Hartree
341 RY(3)H17 341 0.000117789 β 2.191089020 Hartree
342 RY(4)H17 342 0.000056218 β 2.012686025 Hartree
343 RY(5)H17 343 0.000006564 β 2.356552737 Hartree
344 RY(1)H18 344 0.000727772 β 1.208784773 Hartree
345 RY(2)H18 345 0.000601396 β 1.666483840 Hartree
346 RY(3)H18 346 0.000117763 β 2.190757520 Hartree
347 RY(4)H18 347 0.000056410 β 2.012195129 Hartree
348 RY(5)H18 348 0.000006429 β 2.355115017 Hartree
349 RY(1)H19 349 0.001309959 β 0.672519915 Hartree
350 RY(2)H19 350 0.000230600 β 2.670210267 Hartree
351 RY(3)H19 351 0.000163499 β 1.812224661 Hartree
352 RY(4)H19 352 0.000037039 β 2.214988531 Hartree
353 RY(5)H19 353 0.000029233 β 2.230898366 Hartree
354 RY(1)H20 354 0.001006141 β 0.843827985 Hartree
355 RY(2)H20 355 0.000276116 β 2.623501225 Hartree
356 RY(3)H20 356 0.000113489 β 1.823622915 Hartree
357 RY(4)H20 357 0.000058677 β 2.242058333 Hartree
358 RY(5)H20 358 0.000034148 β 2.285239381 Hartree
359 RY(1)O21 359 0.002037792 β 1.013760006 Hartree
360 RY(2)O21 360 0.001218740 β 0.580049337 Hartree
361 RY(3)O21 361 0.000286537 β 0.718734558 Hartree
362 RY(4)O21 362 0.000127302 β 2.157863175 Hartree
363 RY(5)O21 363 0.000104836 β 1.669015289 Hartree
364 RY(6)O21 364 0.000099829 β 5.003272228 Hartree
365 RY(7)O21 365 0.000044027 β 2.015323960 Hartree
366 RY(8)O21 366 0.000035721 β 1.590332681 Hartree
367 RY(9)O21 367 0.000034362 β 1.279735898 Hartree
368 RY(10)O21 368 0.000015343 β 1.639773399 Hartree
369 RY(11)O21 369 0.000010285 β 2.695856849 Hartree
370 RY(12)O21 370 0.000004058 β 4.911385460 Hartree
371 RY(13)O21 371 0.000003162 β 9.103554471 Hartree
372 RY(14)O21 372 0.000000326 β 31.046762781 Hartree
373 RY(15)O21 373 0.000000108 β 7.787324986 Hartree
374 RY(16)O21 374 0.000000001 β 6.504500308 Hartree
375 RY(17)O21 375 0.000000651 β 3.248300585 Hartree
376 RY(18)O21 376 0.000000194 β 5.598443612 Hartree
377 RY(19)O21 377 0.000000396 β 6.053671919 Hartree
378 RY(20)O21 378 0.000000536 β 8.312438508 Hartree
379 RY(21)O21 379 0.000000032 β 5.032784308 Hartree
380 RY(22)O21 380 0.000000021 β 10.172762765 Hartree
381 RY(1)H22 381 0.001456486 β 0.511058243 Hartree
382 RY(2)H22 382 0.000161993 β 2.124229678 Hartree
383 RY(3)H22 383 0.000080567 β 2.428399184 Hartree
384 RY(4)H22 384 0.000032068 β 2.202295989 Hartree
385 RY(5)H22 385 0.000020911 β 2.208830190 Hartree
386 RY(1)H23 386 0.001454550 β 0.511416484 Hartree
387 RY(2)H23 387 0.000162298 β 2.124173446 Hartree
388 RY(3)H23 388 0.000080535 β 2.428867872 Hartree
389 RY(4)H23 389 0.000032019 β 2.201755560 Hartree
390 RY(5)H23 390 0.000020903 β 2.209026367 Hartree

Quote

The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman