WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₀H₁₁NO₂
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-593.093536133 Hartree
Dipole Moment	3.1508 Debye
Server	batch (413172)
CPU time	1194.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.9538431	0.06517319058
b	0.3991794	0.01331519154
c	0.3368343	0.01123558285

Partial Charges

Atom	Symbol	Charge
1	C	-0.532351
2	C	0.514577
3	O	-0.442851
4	C	-0.512943
5	C	0.520550
6	O	-0.484765
7	N	-0.363295
8	C	0.788422
9	C	0.000054
10	C	-0.376760
11	C	-0.095480
12	C	-0.170925
13	C	-0.371853
14	H	0.085034
15	H	0.083330
16	H	0.081960
17	H	0.085133
18	H	0.146683
19	H	0.282072
20	H	0.150342
21	H	0.165323
22	H	0.143820
23	H	0.154884
24	H	0.149038

Molecular Orbitals

Display Range		- / 417
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14646 Hartree
2	-	2	-19.10093 Hartree
3	-	2	-14.35450 Hartree
4	-	2	-10.29569 Hartree
5	-	2	-10.28999 Hartree
6	-	2	-10.22307 Hartree
7	-	2	-10.20694 Hartree
8	-	2	-10.19729 Hartree
9	-	2	-10.17710 Hartree
10	-	2	-10.17633 Hartree
11	-	2	-10.17368 Hartree
12	-	2	-10.17019 Hartree
13	-	2	-10.16818 Hartree
14	-	2	-1.08183 Hartree
15	-	2	-1.05373 Hartree
16	-	2	-0.95056 Hartree
17	-	2	-0.85545 Hartree
18	-	2	-0.80692 Hartree
19	-	2	-0.76403 Hartree
20	-	2	-0.75240 Hartree
21	-	2	-0.73489 Hartree
22	-	2	-0.64361 Hartree
23	-	2	-0.62166 Hartree
24	-	2	-0.58246 Hartree
25	-	2	-0.56993 Hartree
26	-	2	-0.54304 Hartree
27	-	2	-0.50935 Hartree
28	-	2	-0.50063 Hartree
29	-	2	-0.49694 Hartree
30	-	2	-0.47767 Hartree
31	-	2	-0.46010 Hartree
32	-	2	-0.44970 Hartree
33	-	2	-0.44379 Hartree
34	-	2	-0.43921 Hartree
35	-	2	-0.42588 Hartree
36	-	2	-0.42235 Hartree
37	-	2	-0.41575 Hartree
38	-	2	-0.40651 Hartree
39	-	2	-0.38838 Hartree
40	-	2	-0.36894 Hartree
41	-	2	-0.36752 Hartree
42	-	2	-0.35127 Hartree
43	-	2	-0.31559 Hartree
44	-	2	-0.29108 Hartree
45	-	2	-0.26748 Hartree
46	-	2	-0.25866 Hartree
47	-	2	-0.22938 Hartree
48	-	0	-0.05431 Hartree
49	-	0	-0.02771 Hartree
50	-	0	-0.01549 Hartree
51	-	0	-0.01023 Hartree
52	-	0	0.00798 Hartree
53	-	0	0.01780 Hartree
54	-	0	0.02494 Hartree
55	-	0	0.02865 Hartree
56	-	0	0.03326 Hartree
57	-	0	0.03639 Hartree
58	-	0	0.04462 Hartree
59	-	0	0.04884 Hartree
60	-	0	0.05386 Hartree
61	-	0	0.05849 Hartree
62	-	0	0.06489 Hartree
63	-	0	0.06707 Hartree
64	-	0	0.06845 Hartree
65	-	0	0.07717 Hartree
66	-	0	0.08406 Hartree
67	-	0	0.09047 Hartree
68	-	0	0.09775 Hartree
69	-	0	0.10238 Hartree
70	-	0	0.10686 Hartree
71	-	0	0.11401 Hartree
72	-	0	0.11993 Hartree
73	-	0	0.13092 Hartree
74	-	0	0.13477 Hartree
75	-	0	0.13496 Hartree
76	-	0	0.13848 Hartree
77	-	0	0.14184 Hartree
78	-	0	0.14859 Hartree
79	-	0	0.15575 Hartree
80	-	0	0.15706 Hartree
81	-	0	0.16313 Hartree
82	-	0	0.16843 Hartree
83	-	0	0.17541 Hartree
84	-	0	0.17731 Hartree
85	-	0	0.18325 Hartree
86	-	0	0.19247 Hartree
87	-	0	0.19551 Hartree
88	-	0	0.20237 Hartree
89	-	0	0.20303 Hartree
90	-	0	0.20718 Hartree
91	-	0	0.20893 Hartree
92	-	0	0.21339 Hartree
93	-	0	0.22007 Hartree
94	-	0	0.22625 Hartree
95	-	0	0.22748 Hartree
96	-	0	0.22888 Hartree
97	-	0	0.23441 Hartree
98	-	0	0.23681 Hartree
99	-	0	0.24312 Hartree
100	-	0	0.24632 Hartree
101	-	0	0.25004 Hartree
102	-	0	0.25452 Hartree
103	-	0	0.26345 Hartree
104	-	0	0.26758 Hartree
105	-	0	0.27311 Hartree
106	-	0	0.28010 Hartree
107	-	0	0.28316 Hartree
108	-	0	0.29011 Hartree
109	-	0	0.29975 Hartree
110	-	0	0.30431 Hartree
111	-	0	0.31086 Hartree
112	-	0	0.31439 Hartree
113	-	0	0.32236 Hartree
114	-	0	0.32454 Hartree
115	-	0	0.32886 Hartree
116	-	0	0.33555 Hartree
117	-	0	0.34207 Hartree
118	-	0	0.34852 Hartree
119	-	0	0.35805 Hartree
120	-	0	0.37809 Hartree
121	-	0	0.39181 Hartree
122	-	0	0.39387 Hartree
123	-	0	0.40808 Hartree
124	-	0	0.40906 Hartree
125	-	0	0.41854 Hartree
126	-	0	0.43894 Hartree
127	-	0	0.45202 Hartree
128	-	0	0.45976 Hartree
129	-	0	0.46914 Hartree
130	-	0	0.48369 Hartree
131	-	0	0.48851 Hartree
132	-	0	0.49863 Hartree
133	-	0	0.50519 Hartree
134	-	0	0.51839 Hartree
135	-	0	0.51943 Hartree
136	-	0	0.53280 Hartree
137	-	0	0.53566 Hartree
138	-	0	0.53729 Hartree
139	-	0	0.54272 Hartree
140	-	0	0.55081 Hartree
141	-	0	0.55816 Hartree
142	-	0	0.57088 Hartree
143	-	0	0.57538 Hartree
144	-	0	0.58088 Hartree
145	-	0	0.58770 Hartree
146	-	0	0.60832 Hartree
147	-	0	0.61501 Hartree
148	-	0	0.61812 Hartree
149	-	0	0.62352 Hartree
150	-	0	0.63225 Hartree
151	-	0	0.63602 Hartree
152	-	0	0.64149 Hartree
153	-	0	0.64674 Hartree
154	-	0	0.65934 Hartree
155	-	0	0.66251 Hartree
156	-	0	0.66639 Hartree
157	-	0	0.67800 Hartree
158	-	0	0.68032 Hartree
159	-	0	0.69109 Hartree
160	-	0	0.69876 Hartree
161	-	0	0.70167 Hartree
162	-	0	0.70921 Hartree
163	-	0	0.72240 Hartree
164	-	0	0.73257 Hartree
165	-	0	0.73959 Hartree
166	-	0	0.76360 Hartree
167	-	0	0.76861 Hartree
168	-	0	0.77327 Hartree
169	-	0	0.77703 Hartree
170	-	0	0.78010 Hartree
171	-	0	0.78889 Hartree
172	-	0	0.80357 Hartree
173	-	0	0.80726 Hartree
174	-	0	0.81292 Hartree
175	-	0	0.82030 Hartree
176	-	0	0.82318 Hartree
177	-	0	0.82913 Hartree
178	-	0	0.85022 Hartree
179	-	0	0.85679 Hartree
180	-	0	0.86240 Hartree
181	-	0	0.87167 Hartree
182	-	0	0.87838 Hartree
183	-	0	0.88397 Hartree
184	-	0	0.90130 Hartree
185	-	0	0.91720 Hartree
186	-	0	0.92909 Hartree
187	-	0	0.93580 Hartree
188	-	0	0.95550 Hartree
189	-	0	0.99520 Hartree
190	-	0	1.00892 Hartree
191	-	0	1.01822 Hartree
192	-	0	1.03341 Hartree
193	-	0	1.04063 Hartree
194	-	0	1.05509 Hartree
195	-	0	1.07820 Hartree
196	-	0	1.08500 Hartree
197	-	0	1.10005 Hartree
198	-	0	1.11576 Hartree
199	-	0	1.12130 Hartree
200	-	0	1.13255 Hartree
201	-	0	1.14368 Hartree
202	-	0	1.15110 Hartree
203	-	0	1.15663 Hartree
204	-	0	1.17841 Hartree
205	-	0	1.18596 Hartree
206	-	0	1.19342 Hartree
207	-	0	1.21446 Hartree
208	-	0	1.22000 Hartree
209	-	0	1.23191 Hartree
210	-	0	1.23757 Hartree
211	-	0	1.24134 Hartree
212	-	0	1.24589 Hartree
213	-	0	1.26298 Hartree
214	-	0	1.27569 Hartree
215	-	0	1.28701 Hartree
216	-	0	1.29818 Hartree
217	-	0	1.30193 Hartree
218	-	0	1.33098 Hartree
219	-	0	1.33808 Hartree
220	-	0	1.34231 Hartree
221	-	0	1.35958 Hartree
222	-	0	1.36771 Hartree
223	-	0	1.37318 Hartree
224	-	0	1.40765 Hartree
225	-	0	1.42106 Hartree
226	-	0	1.42430 Hartree
227	-	0	1.43985 Hartree
228	-	0	1.45635 Hartree
229	-	0	1.48826 Hartree
230	-	0	1.49457 Hartree
231	-	0	1.50431 Hartree
232	-	0	1.53764 Hartree
233	-	0	1.54272 Hartree
234	-	0	1.56316 Hartree
235	-	0	1.57428 Hartree
236	-	0	1.58190 Hartree
237	-	0	1.59129 Hartree
238	-	0	1.60538 Hartree
239	-	0	1.63470 Hartree
240	-	0	1.63871 Hartree
241	-	0	1.65690 Hartree
242	-	0	1.67705 Hartree
243	-	0	1.69353 Hartree
244	-	0	1.70548 Hartree
245	-	0	1.75914 Hartree
246	-	0	1.76729 Hartree
247	-	0	1.77182 Hartree
248	-	0	1.78395 Hartree
249	-	0	1.78771 Hartree
250	-	0	1.82119 Hartree
251	-	0	1.83503 Hartree
252	-	0	1.86884 Hartree
253	-	0	1.89360 Hartree
254	-	0	1.92936 Hartree
255	-	0	1.94097 Hartree
256	-	0	1.96014 Hartree
257	-	0	1.97177 Hartree
258	-	0	1.99613 Hartree
259	-	0	1.99935 Hartree
260	-	0	2.03414 Hartree
261	-	0	2.05244 Hartree
262	-	0	2.09619 Hartree
263	-	0	2.12323 Hartree
264	-	0	2.15393 Hartree
265	-	0	2.18288 Hartree
266	-	0	2.19820 Hartree
267	-	0	2.21055 Hartree
268	-	0	2.24575 Hartree
269	-	0	2.26209 Hartree
270	-	0	2.30223 Hartree
271	-	0	2.30265 Hartree
272	-	0	2.32453 Hartree
273	-	0	2.33742 Hartree
274	-	0	2.34905 Hartree
275	-	0	2.35823 Hartree
276	-	0	2.38496 Hartree
277	-	0	2.41610 Hartree
278	-	0	2.43883 Hartree
279	-	0	2.46455 Hartree
280	-	0	2.50525 Hartree
281	-	0	2.53317 Hartree
282	-	0	2.57031 Hartree
283	-	0	2.62615 Hartree
284	-	0	2.64001 Hartree
285	-	0	2.64143 Hartree
286	-	0	2.65067 Hartree
287	-	0	2.66410 Hartree
288	-	0	2.67731 Hartree
289	-	0	2.72338 Hartree
290	-	0	2.73981 Hartree
291	-	0	2.75075 Hartree
292	-	0	2.75474 Hartree
293	-	0	2.76837 Hartree
294	-	0	2.78928 Hartree
295	-	0	2.80999 Hartree
296	-	0	2.81471 Hartree
297	-	0	2.84060 Hartree
298	-	0	2.84568 Hartree
299	-	0	2.85394 Hartree
300	-	0	2.86778 Hartree
301	-	0	2.87650 Hartree
302	-	0	2.89158 Hartree
303	-	0	2.90703 Hartree
304	-	0	2.92298 Hartree
305	-	0	2.96392 Hartree
306	-	0	2.99180 Hartree
307	-	0	3.02177 Hartree
308	-	0	3.08114 Hartree
309	-	0	3.10215 Hartree
310	-	0	3.11071 Hartree
311	-	0	3.13349 Hartree
312	-	0	3.14253 Hartree
313	-	0	3.15102 Hartree
314	-	0	3.17922 Hartree
315	-	0	3.20653 Hartree
316	-	0	3.21813 Hartree
317	-	0	3.23077 Hartree
318	-	0	3.27022 Hartree
319	-	0	3.29044 Hartree
320	-	0	3.29203 Hartree
321	-	0	3.29800 Hartree
322	-	0	3.30539 Hartree
323	-	0	3.31084 Hartree
324	-	0	3.32191 Hartree
325	-	0	3.33171 Hartree
326	-	0	3.35581 Hartree
327	-	0	3.36915 Hartree
328	-	0	3.38848 Hartree
329	-	0	3.40584 Hartree
330	-	0	3.41986 Hartree
331	-	0	3.42610 Hartree
332	-	0	3.44109 Hartree
333	-	0	3.44223 Hartree
334	-	0	3.45874 Hartree
335	-	0	3.48005 Hartree
336	-	0	3.48397 Hartree
337	-	0	3.49975 Hartree
338	-	0	3.51786 Hartree
339	-	0	3.53142 Hartree
340	-	0	3.57539 Hartree
341	-	0	3.57795 Hartree
342	-	0	3.57975 Hartree
343	-	0	3.59345 Hartree
344	-	0	3.60320 Hartree
345	-	0	3.60831 Hartree
346	-	0	3.61250 Hartree
347	-	0	3.61788 Hartree
348	-	0	3.63807 Hartree
349	-	0	3.64704 Hartree
350	-	0	3.67155 Hartree
351	-	0	3.69635 Hartree
352	-	0	3.75513 Hartree
353	-	0	3.76024 Hartree
354	-	0	3.76200 Hartree
355	-	0	3.76844 Hartree
356	-	0	3.77307 Hartree
357	-	0	3.80337 Hartree
358	-	0	3.83693 Hartree
359	-	0	3.85228 Hartree
360	-	0	3.88397 Hartree
361	-	0	3.89990 Hartree
362	-	0	3.93575 Hartree
363	-	0	3.95203 Hartree
364	-	0	3.95469 Hartree
365	-	0	3.95876 Hartree
366	-	0	3.97056 Hartree
367	-	0	3.98884 Hartree
368	-	0	4.11385 Hartree
369	-	0	4.15501 Hartree
370	-	0	4.17503 Hartree
371	-	0	4.19855 Hartree
372	-	0	4.23745 Hartree
373	-	0	4.25062 Hartree
374	-	0	4.34513 Hartree
375	-	0	4.38614 Hartree
376	-	0	4.53679 Hartree
377	-	0	4.54777 Hartree
378	-	0	4.62216 Hartree
379	-	0	4.78808 Hartree
380	-	0	4.82650 Hartree
381	-	0	4.99301 Hartree
382	-	0	5.05050 Hartree
383	-	0	5.06595 Hartree
384	-	0	5.06723 Hartree
385	-	0	5.11340 Hartree
386	-	0	5.15829 Hartree
387	-	0	5.30467 Hartree
388	-	0	5.31163 Hartree
389	-	0	5.36426 Hartree
390	-	0	5.47301 Hartree
391	-	0	5.57624 Hartree
392	-	0	5.75302 Hartree
393	-	0	5.97316 Hartree
394	-	0	6.14707 Hartree
395	-	0	6.79980 Hartree
396	-	0	6.83981 Hartree
397	-	0	6.90877 Hartree
398	-	0	6.92156 Hartree
399	-	0	7.03459 Hartree
400	-	0	7.07685 Hartree
401	-	0	7.20795 Hartree
402	-	0	7.22861 Hartree
403	-	0	7.26323 Hartree
404	-	0	7.30833 Hartree
405	-	0	23.68984 Hartree
406	-	0	23.89161 Hartree
407	-	0	23.96629 Hartree
408	-	0	23.99767 Hartree
409	-	0	24.01221 Hartree
410	-	0	24.02502 Hartree
411	-	0	24.10399 Hartree
412	-	0	24.11066 Hartree
413	-	0	24.13611 Hartree
414	-	0	24.19644 Hartree
415	-	0	35.71813 Hartree
416	-	0	49.98568 Hartree
417	-	0	50.05624 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66484
2	C	0.60069
3	O	-0.58735
4	C	-0.56121
5	C	0.69441
6	O	-0.63043
7	N	-0.61868
8	C	0.15403
9	C	-0.22925
10	C	-0.18451
11	C	-0.22190
12	C	-0.19138
13	C	-0.22739
14	H	0.20577
15	H	0.20584
16	H	0.20512
17	H	0.20541
18	H	0.24587
19	H	0.42291
20	H	0.23837
21	H	0.25540
22	H	0.22361
23	H	0.23130
24	H	0.22822

Natural Atomic Orbitals

Display Range		- / 417
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999261006	-10.056160878 Hartree
2	C1 Val(2S)	1.114982289	-0.293492972 Hartree
3	C1 Ryd(4S)	0.000374933	0.924288463 Hartree
4	C1 Ryd(3S)	0.000301940	0.726785015 Hartree
5	C1 Ryd(5S)	0.000001592	23.312870339 Hartree
6	C1 Val(2p)	1.107721651	-0.135184768 Hartree
7	C1 Ryd(4p)	0.001190840	0.584975484 Hartree
8	C1 Ryd(3p)	0.000273233	0.326103525 Hartree
9	C1 Ryd(5p)	0.000060487	2.814028269 Hartree
10	C1 Val(2p)	1.234593337	-0.130851413 Hartree
11	C1 Ryd(4p)	0.002733127	0.641246352 Hartree
12	C1 Ryd(3p)	0.000100149	0.349838963 Hartree
13	C1 Ryd(5p)	0.000033394	3.026753906 Hartree
14	C1 Val(2p)	1.196571473	-0.136180787 Hartree
15	C1 Ryd(4p)	0.000380334	0.553530561 Hartree
16	C1 Ryd(3p)	0.000055033	0.284723284 Hartree
17	C1 Ryd(5p)	0.000028642	2.922349453 Hartree
18	C1 Ryd(3d)	0.000896629	1.537895774 Hartree
19	C1 Ryd(4d)	0.000151710	3.017550587 Hartree
20	C1 Ryd(3d)	0.000783118	1.527432062 Hartree
21	C1 Ryd(4d)	0.000079697	2.969128959 Hartree
22	C1 Ryd(3d)	0.001621224	1.530629837 Hartree
23	C1 Ryd(4d)	0.000040736	3.005138915 Hartree
24	C1 Ryd(3d)	0.001596504	1.719314968 Hartree
25	C1 Ryd(4d)	0.000071607	3.111356595 Hartree
26	C1 Ryd(3d)	0.000875135	1.560061075 Hartree
27	C1 Ryd(4d)	0.000058313	3.023466318 Hartree
28	C2 Cor(1S)	1.999389855	-10.172248119 Hartree
29	C2 Val(2S)	0.863770878	-0.203569326 Hartree
30	C2 Ryd(3S)	0.004999742	0.703652605 Hartree
31	C2 Ryd(4S)	0.000203897	1.021669679 Hartree
32	C2 Ryd(5S)	0.000032014	22.436861663 Hartree
33	C2 Val(2p)	0.928217097	-0.088296308 Hartree
34	C2 Ryd(4p)	0.006186415	1.178591979 Hartree
35	C2 Ryd(3p)	0.000336315	0.662683124 Hartree
36	C2 Ryd(5p)	0.000117126	2.426145195 Hartree
37	C2 Val(2p)	0.850100043	-0.044382987 Hartree
38	C2 Ryd(4p)	0.013010674	1.030809115 Hartree
39	C2 Ryd(3p)	0.000799504	0.630393623 Hartree
40	C2 Ryd(5p)	0.000104320	2.434478250 Hartree
41	C2 Val(2p)	0.725143274	-0.137214556 Hartree
42	C2 Ryd(4p)	0.001179837	0.770168685 Hartree
43	C2 Ryd(3p)	0.000394110	0.520947786 Hartree
44	C2 Ryd(5p)	0.000140343	2.367113780 Hartree
45	C2 Ryd(4d)	0.001296746	3.162175592 Hartree
46	C2 Ryd(3d)	0.000041917	2.898624036 Hartree
47	C2 Ryd(4d)	0.000582559	2.744412091 Hartree
48	C2 Ryd(3d)	0.000037961	2.501594729 Hartree
49	C2 Ryd(4d)	0.000970727	2.844586137 Hartree
50	C2 Ryd(3d)	0.000042214	2.555347419 Hartree
51	C2 Ryd(4d)	0.001745425	3.118754387 Hartree
52	C2 Ryd(3d)	0.000029025	3.084066841 Hartree
53	C2 Ryd(4d)	0.000342185	2.829612860 Hartree
54	C2 Ryd(3d)	0.000097837	2.492672921 Hartree
55	O3 Cor(1S)	1.999728443	-18.879316568 Hartree
56	O3 Val(2S)	1.693006900	-0.925474562 Hartree
57	O3 Ryd(3S)	0.000355349	1.337247255 Hartree
58	O3 Ryd(4S)	0.000156680	1.568431672 Hartree
59	O3 Ryd(5S)	0.000000281	49.502467700 Hartree
60	O3 Val(2p)	1.750274855	-0.309102294 Hartree
61	O3 Ryd(3p)	0.003781611	0.869063611 Hartree
62	O3 Ryd(4p)	0.000240821	1.088539198 Hartree
63	O3 Ryd(5p)	0.000018335	5.258907374 Hartree
64	O3 Val(2p)	1.671109968	-0.333157446 Hartree
65	O3 Ryd(3p)	0.001955147	0.629360458 Hartree
66	O3 Ryd(4p)	0.000135261	1.115490142 Hartree
67	O3 Ryd(5p)	0.000058277	5.417454527 Hartree
68	O3 Val(2p)	1.445304237	-0.286866595 Hartree
69	O3 Ryd(3p)	0.001909465	0.574133717 Hartree
70	O3 Ryd(4p)	0.000107894	0.886300158 Hartree
71	O3 Ryd(5p)	0.000010266	4.998199199 Hartree
72	O3 Ryd(3d)	0.006270228	1.949428775 Hartree
73	O3 Ryd(4d)	0.000035453	6.989686283 Hartree
74	O3 Ryd(3d)	0.001198319	1.548950312 Hartree
75	O3 Ryd(4d)	0.000010562	6.770103245 Hartree
76	O3 Ryd(3d)	0.004403316	1.587428339 Hartree
77	O3 Ryd(4d)	0.000016462	6.825184113 Hartree
78	O3 Ryd(3d)	0.005079249	1.837733335 Hartree
79	O3 Ryd(4d)	0.000065359	6.968446692 Hartree
80	O3 Ryd(3d)	0.002112050	1.701044981 Hartree
81	O3 Ryd(4d)	0.000009888	6.839310941 Hartree
82	C4 Cor(1S)	1.999093902	-10.069949990 Hartree
83	C4 Val(2S)	1.077337077	-0.280429247 Hartree
84	C4 Ryd(4S)	0.001203169	1.267565962 Hartree
85	C4 Ryd(3S)	0.000184857	1.114934967 Hartree
86	C4 Ryd(5S)	0.000002898	22.957818382 Hartree
87	C4 Val(2p)	1.114579609	-0.133161690 Hartree
88	C4 Ryd(4p)	0.003007996	0.746190833 Hartree
89	C4 Ryd(3p)	0.000220756	0.473033555 Hartree
90	C4 Ryd(5p)	0.000122527	2.986939268 Hartree
91	C4 Val(2p)	1.140685204	-0.131604163 Hartree
92	C4 Ryd(4p)	0.004684637	0.738964807 Hartree
93	C4 Ryd(3p)	0.000210102	0.487391102 Hartree
94	C4 Ryd(5p)	0.000088177	3.013436772 Hartree
95	C4 Val(2p)	1.211502872	-0.140254802 Hartree
96	C4 Ryd(4p)	0.001200448	0.627778423 Hartree
97	C4 Ryd(3p)	0.000153788	0.343752610 Hartree
98	C4 Ryd(5p)	0.000048680	2.998940756 Hartree
99	C4 Ryd(3d)	0.001331509	1.490458083 Hartree
100	C4 Ryd(4d)	0.000268197	3.401414502 Hartree
101	C4 Ryd(3d)	0.000694464	1.293016437 Hartree
102	C4 Ryd(4d)	0.000099080	3.136137700 Hartree
103	C4 Ryd(3d)	0.000873344	1.358786766 Hartree
104	C4 Ryd(4d)	0.000148369	3.182041143 Hartree
105	C4 Ryd(3d)	0.001592399	1.656480943 Hartree
106	C4 Ryd(4d)	0.000117873	3.454015237 Hartree
107	C4 Ryd(3d)	0.001640662	1.466543495 Hartree
108	C4 Ryd(4d)	0.000121780	3.425475979 Hartree
109	C5 Cor(1S)	1.999379432	-10.166624767 Hartree
110	C5 Val(2S)	0.762545143	-0.127197826 Hartree
111	C5 Ryd(3S)	0.003935936	0.823156383 Hartree
112	C5 Ryd(4S)	0.000114424	1.567663864 Hartree
113	C5 Ryd(5S)	0.000041308	21.558581113 Hartree
114	C5 Val(2p)	0.922195768	-0.057771465 Hartree
115	C5 Ryd(4p)	0.006262893	1.403366392 Hartree
116	C5 Ryd(3p)	0.000282100	0.649300630 Hartree
117	C5 Ryd(5p)	0.000199669	2.395246651 Hartree
118	C5 Val(2p)	0.781709580	-0.006618528 Hartree
119	C5 Ryd(4p)	0.015664419	1.122575566 Hartree
120	C5 Ryd(3p)	0.000370344	0.513140072 Hartree
121	C5 Ryd(5p)	0.000143885	2.663288552 Hartree
122	C5 Val(2p)	0.803490383	-0.125070745 Hartree
123	C5 Ryd(4p)	0.002012369	0.778589720 Hartree
124	C5 Ryd(3p)	0.000508530	0.404504774 Hartree
125	C5 Ryd(5p)	0.000264929	2.551242175 Hartree
126	C5 Ryd(4d)	0.001945598	3.344983047 Hartree
127	C5 Ryd(3d)	0.000081504	3.163617115 Hartree
128	C5 Ryd(4d)	0.000654088	2.653482658 Hartree
129	C5 Ryd(3d)	0.000060387	2.547255844 Hartree
130	C5 Ryd(4d)	0.001729964	2.899613414 Hartree
131	C5 Ryd(3d)	0.000075755	2.634649859 Hartree
132	C5 Ryd(4d)	0.001391246	3.482574374 Hartree
133	C5 Ryd(3d)	0.000045067	3.339633482 Hartree
134	C5 Ryd(4d)	0.000393719	2.834867585 Hartree
135	C5 Ryd(3d)	0.000095367	2.822640184 Hartree
136	O6 Cor(1S)	1.999747671	-18.835493956 Hartree
137	O6 Val(2S)	1.696917970	-0.880761554 Hartree
138	O6 Ryd(4S)	0.000585787	1.875262586 Hartree
139	O6 Ryd(3S)	0.000134423	1.293381463 Hartree
140	O6 Ryd(5S)	0.000000350	49.443947711 Hartree
141	O6 Val(2p)	1.827907879	-0.258815713 Hartree
142	O6 Ryd(3p)	0.002716652	0.858409909 Hartree
143	O6 Ryd(4p)	0.000204964	1.141855812 Hartree
144	O6 Ryd(5p)	0.000010078	5.203105676 Hartree
145	O6 Val(2p)	1.590420964	-0.290692735 Hartree
146	O6 Ryd(3p)	0.000683633	0.703895257 Hartree
147	O6 Ryd(4p)	0.000107424	1.093655870 Hartree
148	O6 Ryd(5p)	0.000078829	5.560534440 Hartree
149	O6 Val(2p)	1.488957550	-0.248036819 Hartree
150	O6 Ryd(3p)	0.001886479	0.558397771 Hartree
151	O6 Ryd(4p)	0.000167732	0.952440698 Hartree
152	O6 Ryd(5p)	0.000009222	5.027624641 Hartree
153	O6 Ryd(3d)	0.005567942	1.899722537 Hartree
154	O6 Ryd(4d)	0.000061509	7.013373188 Hartree
155	O6 Ryd(3d)	0.000788757	1.533605056 Hartree
156	O6 Ryd(4d)	0.000016014	6.777174986 Hartree
157	O6 Ryd(3d)	0.005127814	1.668050723 Hartree
158	O6 Ryd(4d)	0.000037242	6.894861088 Hartree
159	O6 Ryd(3d)	0.005989786	1.988864518 Hartree
160	O6 Ryd(4d)	0.000043753	7.009493314 Hartree
161	O6 Ryd(3d)	0.002252079	1.729041427 Hartree
162	O6 Ryd(4d)	0.000011876	6.888307128 Hartree
163	N7 Cor(1S)	1.999227107	-14.178565713 Hartree
164	N7 Val(2S)	1.246304550	-0.536421306 Hartree
165	N7 Ryd(4S)	0.000840229	1.635054658 Hartree
166	N7 Ryd(3S)	0.000040500	1.135877021 Hartree
167	N7 Ryd(5S)	0.000001930	35.250260293 Hartree
168	N7 Val(2p)	1.320795014	-0.252711064 Hartree
169	N7 Ryd(4p)	0.002007593	1.079377865 Hartree
170	N7 Ryd(3p)	0.000750729	0.904769147 Hartree
171	N7 Ryd(5p)	0.000078027	4.424234095 Hartree
172	N7 Val(2p)	1.395936604	-0.258525409 Hartree
173	N7 Ryd(4p)	0.004223822	1.118582934 Hartree
174	N7 Ryd(3p)	0.000656081	0.825186645 Hartree
175	N7 Ryd(5p)	0.000040007	4.473303363 Hartree
176	N7 Val(2p)	1.636566320	-0.264524756 Hartree
177	N7 Ryd(3p)	0.002817867	0.473636168 Hartree
178	N7 Ryd(4p)	0.001006947	0.572885706 Hartree
179	N7 Ryd(5p)	0.000005295	3.876440052 Hartree
180	N7 Ryd(3d)	0.002137212	2.022510146 Hartree
181	N7 Ryd(4d)	0.000221340	5.213521798 Hartree
182	N7 Ryd(3d)	0.000840263	1.384801111 Hartree
183	N7 Ryd(4d)	0.000103745	4.837954081 Hartree
184	N7 Ryd(3d)	0.000473518	1.269488945 Hartree
185	N7 Ryd(4d)	0.000032674	4.719644295 Hartree
186	N7 Ryd(3d)	0.001311509	1.857723120 Hartree
187	N7 Ryd(4d)	0.000135343	5.119315631 Hartree
188	N7 Ryd(3d)	0.002091077	1.598811994 Hartree
189	N7 Ryd(4d)	0.000033061	4.940831819 Hartree
190	C8 Cor(1S)	1.998967503	-10.081519783 Hartree
191	C8 Val(2S)	0.836801701	-0.129517555 Hartree
192	C8 Ryd(3S)	0.000817617	1.225499707 Hartree
193	C8 Ryd(4S)	0.000060494	1.862022943 Hartree
194	C8 Ryd(5S)	0.000012876	19.933862703 Hartree
195	C8 Val(2p)	0.874400089	-0.030850529 Hartree
196	C8 Ryd(4p)	0.005869948	1.129865769 Hartree
197	C8 Ryd(3p)	0.000099978	0.676388312 Hartree
198	C8 Ryd(5p)	0.000098309	3.406912168 Hartree
199	C8 Val(2p)	1.107223342	-0.071269890 Hartree
200	C8 Ryd(4p)	0.006574212	1.313241827 Hartree
201	C8 Ryd(3p)	0.000127455	0.741863239 Hartree
202	C8 Ryd(5p)	0.000188177	3.273378667 Hartree
203	C8 Val(2p)	1.007639690	-0.115654260 Hartree
204	C8 Ryd(4p)	0.001196674	0.606261389 Hartree
205	C8 Ryd(3p)	0.000351893	0.455802135 Hartree
206	C8 Ryd(5p)	0.000012205	2.753173537 Hartree
207	C8 Ryd(3d)	0.000470294	2.820739138 Hartree
208	C8 Ryd(4d)	0.000855538	3.466415605 Hartree
209	C8 Ryd(4d)	0.000845938	2.381563274 Hartree
210	C8 Ryd(3d)	0.000143788	2.266898233 Hartree
211	C8 Ryd(4d)	0.000409917	2.339553829 Hartree
212	C8 Ryd(3d)	0.000079793	2.245936296 Hartree
213	C8 Ryd(3d)	0.000924864	2.702955728 Hartree
214	C8 Ryd(4d)	0.000777488	3.223985077 Hartree
215	C8 Ryd(3d)	0.000631835	2.663258203 Hartree
216	C8 Ryd(4d)	0.000392958	2.735549002 Hartree
217	C9 Cor(1S)	1.999049278	-10.019463377 Hartree
218	C9 Val(2S)	0.947144187	-0.155115637 Hartree
219	C9 Ryd(4S)	0.001411925	1.241371324 Hartree
220	C9 Ryd(3S)	0.000043873	1.184686987 Hartree
221	C9 Ryd(5S)	0.000016239	21.222066035 Hartree
222	C9 Val(2p)	1.086069489	-0.047915607 Hartree
223	C9 Ryd(4p)	0.003944581	1.169944893 Hartree
224	C9 Ryd(3p)	0.000330246	0.694631485 Hartree
225	C9 Ryd(5p)	0.000154219	3.333635077 Hartree
226	C9 Val(2p)	1.168700066	-0.049801126 Hartree
227	C9 Ryd(4p)	0.005439831	1.110377742 Hartree
228	C9 Ryd(3p)	0.000355133	0.557071176 Hartree
229	C9 Ryd(5p)	0.000110261	3.403591656 Hartree
230	C9 Val(2p)	1.009302256	-0.102481961 Hartree
231	C9 Ryd(4p)	0.001371060	0.547848338 Hartree
232	C9 Ryd(3p)	0.000619076	0.388056831 Hartree
233	C9 Ryd(5p)	0.000024652	2.790344730 Hartree
234	C9 Ryd(3d)	0.001027711	2.166199798 Hartree
235	C9 Ryd(4d)	0.000603026	3.641710580 Hartree
236	C9 Ryd(3d)	0.000250220	1.470930682 Hartree
237	C9 Ryd(4d)	0.000133012	3.064570720 Hartree
238	C9 Ryd(3d)	0.000508032	1.400496934 Hartree
239	C9 Ryd(4d)	0.000027587	3.012262412 Hartree
240	C9 Ryd(3d)	0.000741235	2.198258561 Hartree
241	C9 Ryd(4d)	0.000413588	3.589059981 Hartree
242	C9 Ryd(3d)	0.001400026	1.873797090 Hartree
243	C9 Ryd(4d)	0.000059133	3.326006273 Hartree
244	C10 Cor(1S)	1.999162348	-10.026738983 Hartree
245	C10 Val(2S)	0.948661641	-0.161274372 Hartree
246	C10 Ryd(3S)	0.001089056	1.422322612 Hartree
247	C10 Ryd(4S)	0.000102472	2.461735062 Hartree
248	C10 Ryd(5S)	0.000007251	19.602491969 Hartree
249	C10 Val(2p)	1.093834812	-0.044172613 Hartree
250	C10 Ryd(4p)	0.004963170	0.934768834 Hartree
251	C10 Ryd(3p)	0.000382279	0.474855529 Hartree
252	C10 Ryd(5p)	0.000146468	3.423336390 Hartree
253	C10 Val(2p)	1.133495523	-0.048881624 Hartree
254	C10 Ryd(4p)	0.006044088	1.012141227 Hartree
255	C10 Ryd(3p)	0.000293341	0.405467103 Hartree
256	C10 Ryd(5p)	0.000098309	3.471805904 Hartree
257	C10 Val(2p)	0.989892852	-0.104047592 Hartree
258	C10 Ryd(4p)	0.001047110	0.529793019 Hartree
259	C10 Ryd(3p)	0.000352299	0.325346385 Hartree
260	C10 Ryd(5p)	0.000018637	2.775884156 Hartree
261	C10 Ryd(3d)	0.000719450	2.278871096 Hartree
262	C10 Ryd(4d)	0.000772129	3.567419783 Hartree
263	C10 Ryd(3d)	0.000335563	1.492995840 Hartree
264	C10 Ryd(4d)	0.000104760	2.989595743 Hartree
265	C10 Ryd(3d)	0.000287341	1.446553224 Hartree
266	C10 Ryd(4d)	0.000106624	2.945013133 Hartree
267	C10 Ryd(3d)	0.000788221	2.154744842 Hartree
268	C10 Ryd(4d)	0.000437068	3.506451872 Hartree
269	C10 Ryd(3d)	0.001283642	1.892594162 Hartree
270	C10 Ryd(4d)	0.000082220	3.239745766 Hartree
271	C11 Cor(1S)	1.999141103	-10.023356559 Hartree
272	C11 Val(2S)	0.948467609	-0.159979946 Hartree
273	C11 Ryd(3S)	0.001230433	1.069179259 Hartree
274	C11 Ryd(4S)	0.000089638	1.949170511 Hartree
275	C11 Ryd(5S)	0.000006868	20.602363662 Hartree
276	C11 Val(2p)	1.168925406	-0.051858301 Hartree
277	C11 Ryd(4p)	0.006650484	1.094916791 Hartree
278	C11 Ryd(3p)	0.000302765	0.430004981 Hartree
279	C11 Ryd(5p)	0.000055254	3.408252298 Hartree
280	C11 Val(2p)	1.064099862	-0.046972427 Hartree
281	C11 Ryd(4p)	0.004790563	0.778427786 Hartree
282	C11 Ryd(3p)	0.000459636	0.570720107 Hartree
283	C11 Ryd(5p)	0.000205314	3.378664673 Hartree
284	C11 Val(2p)	1.020493693	-0.104678935 Hartree
285	C11 Ryd(4p)	0.001681723	0.511058236 Hartree
286	C11 Ryd(3p)	0.000364300	0.324029974 Hartree
287	C11 Ryd(5p)	0.000024176	2.774123419 Hartree
288	C11 Ryd(3d)	0.000782574	2.085165621 Hartree
289	C11 Ryd(4d)	0.000420564	3.480017466 Hartree
290	C11 Ryd(3d)	0.000369597	1.408374778 Hartree
291	C11 Ryd(4d)	0.000064658	2.920888181 Hartree
292	C11 Ryd(3d)	0.000195608	1.519779842 Hartree
293	C11 Ryd(4d)	0.000145118	3.012463643 Hartree
294	C11 Ryd(3d)	0.000697627	2.235589714 Hartree
295	C11 Ryd(4d)	0.000806982	3.542460465 Hartree
296	C11 Ryd(3d)	0.001331980	1.847383206 Hartree
297	C11 Ryd(4d)	0.000091603	3.218380027 Hartree
298	C12 Cor(1S)	1.999156168	-10.028860339 Hartree
299	C12 Val(2S)	0.946648163	-0.163044134 Hartree
300	C12 Ryd(3S)	0.001133054	1.416853078 Hartree
301	C12 Ryd(4S)	0.000084835	1.702276377 Hartree
302	C12 Ryd(5S)	0.000006618	20.391413938 Hartree
303	C12 Val(2p)	1.074941039	-0.048864886 Hartree
304	C12 Ryd(4p)	0.004630381	0.866858827 Hartree
305	C12 Ryd(3p)	0.000379959	0.509188173 Hartree
306	C12 Ryd(5p)	0.000161555	3.399499092 Hartree
307	C12 Val(2p)	1.155746675	-0.053802427 Hartree
308	C12 Ryd(4p)	0.006672245	1.067862384 Hartree
309	C12 Ryd(3p)	0.000267242	0.395140878 Hartree
310	C12 Ryd(5p)	0.000075440	3.432747729 Hartree
311	C12 Val(2p)	0.995053661	-0.107089764 Hartree
312	C12 Ryd(4p)	0.001077819	0.518507114 Hartree
313	C12 Ryd(3p)	0.000365599	0.323715176 Hartree
314	C12 Ryd(5p)	0.000013645	2.772929448 Hartree
315	C12 Ryd(3d)	0.000716841	2.174143626 Hartree
316	C12 Ryd(4d)	0.000565370	3.520854960 Hartree
317	C12 Ryd(3d)	0.000355178	1.519230159 Hartree
318	C12 Ryd(4d)	0.000133576	3.007739903 Hartree
319	C12 Ryd(3d)	0.000323533	1.425404735 Hartree
320	C12 Ryd(4d)	0.000080686	2.925708140 Hartree
321	C12 Ryd(3d)	0.000772530	2.188927228 Hartree
322	C12 Ryd(4d)	0.000622700	3.529923645 Hartree
323	C12 Ryd(3d)	0.001300958	1.856081609 Hartree
324	C12 Ryd(4d)	0.000090929	3.231684297 Hartree
325	C13 Cor(1S)	1.999063848	-10.028977502 Hartree
326	C13 Val(2S)	0.939559226	-0.163710028 Hartree
327	C13 Ryd(4S)	0.001337072	1.200813984 Hartree
328	C13 Ryd(3S)	0.000065463	0.797050139 Hartree
329	C13 Ryd(5S)	0.000017428	21.709562356 Hartree
330	C13 Val(2p)	1.113994046	-0.062101598 Hartree
331	C13 Ryd(4p)	0.004445125	1.095024597 Hartree
332	C13 Ryd(3p)	0.000359742	0.529363718 Hartree
333	C13 Ryd(5p)	0.000133275	3.406965509 Hartree
334	C13 Val(2p)	1.115870677	-0.056356230 Hartree
335	C13 Ryd(4p)	0.004870005	1.086569055 Hartree
336	C13 Ryd(3p)	0.000313208	0.480888031 Hartree
337	C13 Ryd(5p)	0.000124134	3.375113590 Hartree
338	C13 Val(2p)	1.040499240	-0.113630213 Hartree
339	C13 Ryd(4p)	0.001164987	0.554534388 Hartree
340	C13 Ryd(3p)	0.000494516	0.346538127 Hartree
341	C13 Ryd(5p)	0.000023742	2.775745721 Hartree
342	C13 Ryd(3d)	0.000844782	2.170789476 Hartree
343	C13 Ryd(4d)	0.000766956	3.652551851 Hartree
344	C13 Ryd(3d)	0.000291976	1.376562662 Hartree
345	C13 Ryd(4d)	0.000155735	3.079500805 Hartree
346	C13 Ryd(3d)	0.000400359	1.350449444 Hartree
347	C13 Ryd(4d)	0.000047046	3.069456512 Hartree
348	C13 Ryd(3d)	0.000701659	2.138822652 Hartree
349	C13 Ryd(4d)	0.000311204	3.620118760 Hartree
350	C13 Ryd(3d)	0.001484993	1.830535577 Hartree
351	C13 Ryd(4d)	0.000048423	3.360844730 Hartree
352	H14 Val(1S)	0.792858918	0.038776242 Hartree
353	H14 Ryd(2S)	0.000585967	1.350881511 Hartree
354	H14 Ryd(3S)	0.000119749	1.718173050 Hartree
355	H14 Ryd(2p)	0.000165462	2.715404630 Hartree
356	H14 Ryd(2p)	0.000292452	2.798496388 Hartree
357	H14 Ryd(2p)	0.000211836	1.961301358 Hartree
358	H15 Val(1S)	0.792837208	0.048434651 Hartree
359	H15 Ryd(2S)	0.000516259	1.048249785 Hartree
360	H15 Ryd(3S)	0.000149641	2.026269466 Hartree
361	H15 Ryd(2p)	0.000102938	2.615878601 Hartree
362	H15 Ryd(2p)	0.000352045	2.837417397 Hartree
363	H15 Ryd(2p)	0.000199707	1.929524794 Hartree
364	H16 Val(1S)	0.793568131	0.051659710 Hartree
365	H16 Ryd(2S)	0.000493608	1.040743986 Hartree
366	H16 Ryd(3S)	0.000148826	2.016866240 Hartree
367	H16 Ryd(2p)	0.000402927	2.892370850 Hartree
368	H16 Ryd(2p)	0.000053027	2.554843660 Hartree
369	H16 Ryd(2p)	0.000213175	1.937972194 Hartree
370	H17 Val(1S)	0.793280939	0.053160414 Hartree
371	H17 Ryd(2S)	0.000510713	1.076293177 Hartree
372	H17 Ryd(3S)	0.000149100	2.036566769 Hartree
373	H17 Ryd(2p)	0.000161174	2.687551830 Hartree
374	H17 Ryd(2p)	0.000283991	2.783657496 Hartree
375	H17 Ryd(2p)	0.000201198	1.935221908 Hartree
376	H18 Val(1S)	0.752464109	0.084947272 Hartree
377	H18 Ryd(3S)	0.000903733	1.556690818 Hartree
378	H18 Ryd(2S)	0.000136364	1.555616071 Hartree
379	H18 Ryd(2p)	0.000143816	2.700437548 Hartree
380	H18 Ryd(2p)	0.000300583	2.923125983 Hartree
381	H18 Ryd(2p)	0.000182351	1.996124531 Hartree
382	H19 Val(1S)	0.573364475	0.090986439 Hartree
383	H19 Ryd(2S)	0.002380805	1.256764024 Hartree
384	H19 Ryd(3S)	0.000251822	1.869616847 Hartree
385	H19 Ryd(2p)	0.000239985	2.635650110 Hartree
386	H19 Ryd(2p)	0.000303451	2.957697113 Hartree
387	H19 Ryd(2p)	0.000553247	1.980055040 Hartree
388	H20 Val(1S)	0.759832239	0.017721369 Hartree
389	H20 Ryd(2S)	0.001165648	0.852561201 Hartree
390	H20 Ryd(3S)	0.000115524	2.013949637 Hartree
391	H20 Ryd(2p)	0.000146740	2.292127860 Hartree
392	H20 Ryd(2p)	0.000253584	2.543769740 Hartree
393	H20 Ryd(2p)	0.000117036	2.155327850 Hartree
394	H21 Val(1S)	0.743093808	-0.001371332 Hartree
395	H21 Ryd(2S)	0.000831884	0.755013673 Hartree
396	H21 Ryd(3S)	0.000106608	2.038923455 Hartree
397	H21 Ryd(2p)	0.000169666	2.033420975 Hartree
398	H21 Ryd(2p)	0.000161336	2.002892058 Hartree
399	H21 Ryd(2p)	0.000232639	2.771131594 Hartree
400	H22 Val(1S)	0.775165897	-0.003056187 Hartree
401	H22 Ryd(2S)	0.000682153	0.563864328 Hartree
402	H22 Ryd(3S)	0.000074815	2.171118772 Hartree
403	H22 Ryd(2p)	0.000186192	2.278520046 Hartree
404	H22 Ryd(2p)	0.000137997	2.135113695 Hartree
405	H22 Ryd(2p)	0.000143674	2.234182095 Hartree
406	H23 Val(1S)	0.767447674	-0.001885334 Hartree
407	H23 Ryd(2S)	0.000689305	0.610457183 Hartree
408	H23 Ryd(3S)	0.000085267	2.134465599 Hartree
409	H23 Ryd(2p)	0.000128236	1.939033703 Hartree
410	H23 Ryd(2p)	0.000141213	2.080920740 Hartree
411	H23 Ryd(2p)	0.000206813	2.603172213 Hartree
412	H24 Val(1S)	0.769847077	0.017835575 Hartree
413	H24 Ryd(2S)	0.001356398	0.839145060 Hartree
414	H24 Ryd(3S)	0.000099555	1.898104885 Hartree
415	H24 Ryd(2p)	0.000116761	2.112303844 Hartree
416	H24 Ryd(2p)	0.000244487	2.668813478 Hartree
417	H24 Ryd(2p)	0.000116652	1.907852791 Hartree

Natural Hybrid Orbitals

Display Range		- / 417
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.35%)p2.52(71.50%)d0.01(0.15%)	1.034192679	-0.153726196 Hartree
2	BD(1)C2(C1) 2s(35.15%)p1.84(64.81%)d0.00(0.04%)	1.006162018	-0.158010027 Hartree
3	BD(1)C1(H22) 1s(23.55%)p3.24(76.34%)d0.00(0.11%)	1.201140859	-0.176181717 Hartree
4	BD(1)H22(C1) 22s(99.98%)p0.00(0.02%)	0.775348219	-0.001635142 Hartree
5	BD(1)C1(H23) 1s(23.15%)p3.32(76.74%)d0.00(0.11%)	1.202426281	-0.176802158 Hartree
6	BD(1)H23(C1) 23s(99.98%)p0.00(0.02%)	0.767621885	-0.000547944 Hartree
7	BD(1)C1(H24) 1s(24.92%)p3.01(75.00%)d0.00(0.08%)	1.222773038	-0.174594320 Hartree
8	BD(1)H24(C1) 24s(99.98%)p0.00(0.02%)	0.770044157	0.019624030 Hartree
9	BD(1)C2(O3) 2s(30.41%)p2.28(69.47%)d0.00(0.12%)	0.687635324	0.003841868 Hartree
10	BD(1)O3(C2) 3s(43.07%)p1.31(56.46%)d0.01(0.47%)	1.325439762	-0.542045648 Hartree
11	BD(2)C2(O3) 2s(0.04%)p99.99(99.81%)d3.88(0.15%)	0.692707441	-0.142859892 Hartree
12	BD(2)O3(C2) 3s(0.06%)p99.99(99.54%)d6.10(0.39%)	1.399057387	-0.287070654 Hartree
13	BD(1)C2(C4) 2s(34.43%)p1.90(65.53%)d0.00(0.04%)	0.988189146	-0.149485069 Hartree
14	BD(1)C4(C2) 4s(28.10%)p2.55(71.77%)d0.00(0.13%)	1.058463781	-0.163309753 Hartree
15	BD(1)C4(C5) 4s(27.19%)p2.67(72.70%)d0.00(0.11%)	1.065591457	-0.162528826 Hartree
16	BD(1)C5(C4) 5s(34.02%)p1.94(65.95%)d0.00(0.04%)	0.973200619	-0.136446281 Hartree
17	BD(1)C4(H20) 4s(23.42%)p3.27(76.51%)d0.00(0.07%)	1.221046309	-0.169260817 Hartree
18	BD(1)H20(C4) 20s(99.97%)p0.00(0.03%)	0.760035586	0.019373458 Hartree
19	BD(1)C4(H21) 4s(21.28%)p3.69(78.62%)d0.00(0.10%)	1.204998476	-0.175784557 Hartree
20	BD(1)H21(C4) 21s(99.98%)p0.00(0.02%)	0.743269201	-0.000035040 Hartree
21	BD(1)C5(O6) 5s(33.33%)p2.00(66.58%)d0.00(0.10%)	0.714073799	0.009186278 Hartree
22	BD(1)O6(C5) 6s(40.92%)p1.43(58.59%)d0.01(0.49%)	1.292737407	-0.477912391 Hartree
23	BD(2)C5(O6) 5s(0.03%)p99.99(99.81%)d5.57(0.16%)	0.802817611	-0.126830025 Hartree
24	BD(2)O6(C5) 6s(0.05%)p99.99(99.58%)d7.14(0.37%)	1.492056906	-0.249296203 Hartree
25	BD(1)C5(N7) 5s(32.58%)p2.07(67.33%)d0.00(0.09%)	0.786063293	-0.033779867 Hartree
26	BD(1)N7(C5) 7s(35.75%)p1.79(64.11%)d0.00(0.15%)	1.275475009	-0.346553330 Hartree
27	BD(1)N7(C8) 7s(36.84%)p1.71(63.07%)d0.00(0.09%)	1.244930159	-0.337781599 Hartree
28	BD(1)C8(N7) 8s(26.80%)p2.73(73.12%)d0.00(0.08%)	0.773672244	-0.050932988 Hartree
29	BD(1)N7(H19) 7s(27.09%)p2.69(72.80%)d0.00(0.11%)	1.443264382	-0.354311594 Hartree
30	BD(1)H19(N7) 19s(99.94%)p0.00(0.06%)	0.573564494	0.101384207 Hartree
31	BD(1)C8(C9) 8s(37.27%)p1.68(62.68%)d0.00(0.05%)	1.027658512	-0.084690658 Hartree
32	BD(1)C9(C8) 9s(34.02%)p1.94(65.84%)d0.00(0.14%)	0.968034110	-0.049964733 Hartree
33	BD(2)C8(C9) 8s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.008152009	-0.117495118 Hartree
34	BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.009416243	-0.103955441 Hartree
35	BD(1)C8(C13) 8s(35.75%)p1.80(64.18%)d0.00(0.06%)	1.019934549	-0.080504434 Hartree
36	BD(1)C13(C8) 13s(34.86%)p1.86(65.00%)d0.00(0.14%)	0.974109115	-0.061714884 Hartree
37	BD(1)C9(C10) 9s(36.05%)p1.77(63.85%)d0.00(0.10%)	1.002808942	-0.055614552 Hartree
38	BD(1)C10(C9) 10s(35.70%)p1.80(64.19%)d0.00(0.12%)	0.988804020	-0.053635419 Hartree
39	BD(1)C9(H18) 9s(29.81%)p2.35(70.14%)d0.00(0.05%)	1.238371455	-0.126967580 Hartree
40	BD(1)H18(C9) 18s(99.96%)p0.00(0.04%)	0.752786148	0.087786177 Hartree
41	BD(1)C10(C11) 10s(36.04%)p1.77(63.85%)d0.00(0.11%)	0.998124172	-0.057704651 Hartree
42	BD(1)C11(C10) 11s(35.71%)p1.80(64.18%)d0.00(0.12%)	0.997581299	-0.056346576 Hartree
43	BD(2)C10(C11) 10s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.987949675	-0.105473821 Hartree
44	BD(2)C11(C10) 11s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.020047588	-0.106753130 Hartree
45	BD(1)C10(H17) 10s(28.14%)p2.55(71.82%)d0.00(0.04%)	1.198993431	-0.123922077 Hartree
46	BD(1)H17(C10) 17s(99.96%)p0.00(0.04%)	0.793629665	0.055168470 Hartree
47	BD(1)C11(C12) 11s(35.47%)p1.82(64.42%)d0.00(0.12%)	0.993290011	-0.056674359 Hartree
48	BD(1)C12(C11) 12s(35.97%)p1.78(63.92%)d0.00(0.11%)	1.001433470	-0.061266757 Hartree
49	BD(1)C11(H16) 11s(28.70%)p2.48(71.25%)d0.00(0.04%)	1.199790816	-0.126071152 Hartree
50	BD(1)H16(C11) 16s(99.96%)p0.00(0.04%)	0.793927067	0.053681051 Hartree
51	BD(1)C12(C13) 12s(35.60%)p1.81(64.28%)d0.00(0.12%)	0.985091761	-0.056404332 Hartree
52	BD(1)C13(C12) 13s(36.74%)p1.72(63.16%)d0.00(0.10%)	1.005746877	-0.065478910 Hartree
53	BD(2)C12(C13) 12s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.994647411	-0.108785078 Hartree
54	BD(2)C13(C12) 13s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.039241726	-0.114959842 Hartree
55	BD(1)C12(H15) 12s(28.30%)p2.53(71.66%)d0.00(0.04%)	1.199394898	-0.128722806 Hartree
56	BD(1)H15(C12) 15s(99.96%)p0.00(0.04%)	0.793188576	0.050453849 Hartree
57	BD(1)C13(H14) 13s(28.25%)p2.54(71.70%)d0.00(0.05%)	1.198048504	-0.136064867 Hartree
58	BD(1)H14(C13) 14s(99.96%)p0.00(0.04%)	0.793216702	0.041125903 Hartree
59	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999257938	-10.056225257 Hartree
60	CR(1)C2 s(100.00%)	1.999390355	-10.172054974 Hartree
61	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999727182	-18.880527587 Hartree
62	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999087542	-10.070111162 Hartree
63	CR(1)C5 s(100.00%)	1.999379404	-10.166589846 Hartree
64	CR(1)O6 s(100.00%)p0.00(0.00%)	1.999746070	-18.836782503 Hartree
65	CR(1)N7 s(100.00%)p0.00(0.00%)	1.999225644	-14.179201681 Hartree
66	CR(1)C8 s(100.00%)	1.998969453	-10.081655706 Hartree
67	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999050787	-10.019748249 Hartree
68	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999164854	-10.026974645 Hartree
69	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999143972	-10.023616860 Hartree
70	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999158980	-10.029095494 Hartree
71	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999066250	-10.029242576 Hartree
72	LP(1)O3 s(56.25%)p0.78(43.64%)d0.00(0.10%)	1.973569299	-0.717096550 Hartree
73	LP(2)O3 s(0.57%)p99.99(99.17%)d0.45(0.26%)	1.882542910	-0.308409723 Hartree
74	LP(1)O6 s(58.96%)p0.69(40.95%)d0.00(0.09%)	1.978224589	-0.690842178 Hartree
75	LP(2)O6 s(0.05%)p99.99(99.65%)d6.69(0.30%)	1.861896962	-0.260268006 Hartree
76	LP(1)N7 s(0.17%)p99.99(99.81%)d0.17(0.03%)	1.642090711	-0.265568745 Hartree
77	RY*(1)C1 s(3.51%)p26.36(92.60%)d1.11(3.88%)	0.002728622	0.781723922 Hartree
78	RY*(2)C1 s(24.00%)p1.91(45.95%)d1.25(30.04%)	0.001166537	0.827646370 Hartree
79	RY*(3)C1 s(1.49%)p26.07(38.75%)d40.20(59.76%)	0.000355531	0.837138106 Hartree
80	RY*(4)C1 s(1.32%)p46.81(61.75%)d27.99(36.93%)	0.000323095	1.105609695 Hartree
81	RY*(5)C1 s(11.26%)p1.93(21.75%)d5.95(66.98%)	0.000153796	1.196785491 Hartree
82	RY*(6)C1 s(31.70%)p1.83(58.07%)d0.32(10.23%)	0.000113403	0.761290340 Hartree
83	RY*(7)C1 s(2.52%)p23.37(58.99%)d15.24(38.48%)	0.000075633	2.576293410 Hartree
84	RY*(8)C1 s(6.25%)p9.15(57.23%)d5.84(36.52%)	0.000042730	0.915340850 Hartree
85	RY*(9)C1 s(11.46%)p2.22(25.40%)d5.51(63.14%)	0.000044876	1.070606607 Hartree
86	RY*(10)C1 s(26.30%)p1.88(49.48%)d0.92(24.23%)	0.000006889	1.211267699 Hartree
87	RY*(11)C1 s(0.69%)p99.99(92.14%)d10.33(7.16%)	0.000002718	0.358975244 Hartree
88	RY*(12)C1 s(1.41%)p66.96(94.40%)d2.97(4.19%)	0.000003515	2.959780172 Hartree
89	RY*(13)C1 s(98.57%)p0.01(1.21%)d0.00(0.22%)	0.000000124	22.912684164 Hartree
90	RY*(14)C1 s(0.51%)p6.03(3.05%)d99.99(96.45%)	0.000000541	3.402713579 Hartree
91	RY*(15)C1 s(6.07%)p1.36(8.25%)d14.11(85.68%)	0.000003579	1.499295952 Hartree
92	RY*(16)C1 s(2.67%)p3.85(10.29%)d32.55(87.03%)	0.000003478	2.845738954 Hartree
93	RY*(17)C1 s(55.21%)p0.25(13.53%)d0.57(31.26%)	0.000007623	1.009053501 Hartree
94	RY*(18)C1 s(0.17%)p10.32(1.77%)d99.99(98.05%)	0.000000477	3.358057698 Hartree
95	RY*(19)C1 s(12.12%)p5.71(69.18%)d1.54(18.70%)	0.000009133	0.777658973 Hartree
96	RY*(20)C1 s(0.39%)p5.94(2.33%)d99.99(97.28%)	0.000002230	3.229115436 Hartree
97	RY*(21)C1 s(1.93%)p47.09(90.81%)d3.77(7.27%)	0.000001145	2.835803074 Hartree
98	RY*(22)C1 s(0.45%)p7.69(3.48%)d99.99(96.06%)	0.000001662	2.982548294 Hartree
99	RY*(1)C2 s(17.23%)p4.80(82.66%)d0.01(0.11%)	0.015743170	0.869554171 Hartree
100	RY*(2)C2 s(2.82%)p24.72(69.74%)d9.72(27.44%)	0.003765897	1.641111937 Hartree
101	RY*(3)C2 s(0.93%)p60.26(56.21%)d45.95(42.86%)	0.001862363	1.676184401 Hartree
102	RY*(4)C2 s(2.97%)p18.01(53.44%)d14.69(43.59%)	0.001465919	1.692036333 Hartree
103	RY*(5)C2 s(15.33%)p2.40(36.84%)d3.12(47.83%)	0.000966542	1.868352265 Hartree
104	RY*(6)C2 s(18.50%)p0.38(7.03%)d4.02(74.46%)	0.000466262	1.735353634 Hartree
105	RY*(7)C2 s(5.87%)p10.58(62.10%)d5.46(32.03%)	0.000356312	1.960892673 Hartree
106	RY*(8)C2 s(35.72%)p0.50(17.77%)d1.30(46.51%)	0.000232465	2.041369473 Hartree
107	RY*(9)C2 s(19.65%)p2.51(49.38%)d1.58(30.97%)	0.000149690	1.759362159 Hartree
108	RY*(10)C2 s(40.37%)p0.73(29.47%)d0.75(30.16%)	0.000091085	3.572104498 Hartree
109	RY*(11)C2 s(39.82%)p0.76(30.16%)d0.75(30.02%)	0.000039720	3.970590743 Hartree
110	RY*(12)C2 s(7.91%)p6.29(49.73%)d5.35(42.36%)	0.000025824	2.054866964 Hartree
111	RY*(13)C2 s(6.37%)p13.99(89.10%)d0.71(4.53%)	0.000006237	2.851254269 Hartree
112	RY*(14)C2 s(1.52%)p5.87(8.93%)d58.89(89.55%)	0.000002118	2.843342925 Hartree
113	RY*(15)C2 s(2.15%)p26.73(57.56%)d18.71(40.28%)	0.000006491	3.582101775 Hartree
114	RY*(16)C2 s(3.91%)p0.52(2.03%)d24.08(94.07%)	0.000003550	2.790961720 Hartree
115	RY*(17)C2 s(66.61%)p0.12(8.27%)d0.38(25.13%)	0.000002954	15.185542939 Hartree
116	RY*(18)C2 s(1.57%)p2.35(3.69%)d60.33(94.74%)	0.000007337	3.115616937 Hartree
117	RY*(19)C2 s(1.31%)p71.27(93.22%)d4.19(5.48%)	0.000012046	0.743623640 Hartree
118	RY*(20)C2 s(3.87%)p0.41(1.57%)d24.45(94.56%)	0.000003283	3.035127647 Hartree
119	RY*(21)C2 s(1.31%)p66.50(87.43%)d8.56(11.25%)	0.000008941	2.593895393 Hartree
120	RY*(22)C2 s(4.23%)p0.96(4.07%)d21.68(91.70%)	0.000009549	2.804972799 Hartree
121	RY*(1)O3 s(1.08%)p90.65(97.57%)d1.26(1.35%)	0.004971005	0.867050054 Hartree
122	RY*(2)O3 s(0.83%)p99.99(96.35%)d3.38(2.82%)	0.000922182	0.555654288 Hartree
123	RY*(3)O3 s(14.94%)p5.50(82.20%)d0.19(2.85%)	0.000432181	0.635238938 Hartree
124	RY*(4)O3 s(42.58%)p0.44(18.88%)d0.91(38.55%)	0.000227972	1.788639856 Hartree
125	RY*(5)O3 s(14.01%)p0.27(3.74%)d5.87(82.25%)	0.000187777	2.036003673 Hartree
126	RY*(6)O3 s(11.13%)p1.23(13.68%)d6.76(75.20%)	0.000081268	1.941598546 Hartree
127	RY*(7)O3 s(40.29%)p0.67(26.84%)d0.82(32.86%)	0.000052090	1.577693882 Hartree
128	RY*(8)O3 s(4.78%)p15.43(73.68%)d4.51(21.54%)	0.000051101	2.371289032 Hartree
129	RY*(9)O3 s(4.42%)p14.83(65.60%)d6.78(29.97%)	0.000021150	2.405206292 Hartree
130	RY*(10)O3 s(48.16%)p0.15(7.12%)d0.93(44.72%)	0.000020433	1.563646917 Hartree
131	RY*(11)O3 s(6.74%)p12.61(84.97%)d1.23(8.29%)	0.000020505	1.363228527 Hartree
132	RY*(12)O3 s(5.07%)p6.38(32.31%)d12.36(62.62%)	0.000019762	3.209934386 Hartree
133	RY*(13)O3 s(0.21%)p99.99(76.52%)d99.99(23.26%)	0.000001464	3.810489368 Hartree
134	RY*(14)O3 s(0.59%)p1.79(1.06%)d99.99(98.35%)	0.000000357	6.739264135 Hartree
135	RY*(15)O3 s(99.69%)p0.00(0.21%)d0.00(0.10%)	0.000000032	49.290899092 Hartree
136	RY*(16)O3 s(0.07%)p15.13(1.03%)d99.99(98.90%)	0.000000162	6.462151123 Hartree
137	RY*(17)O3 s(0.27%)p21.10(5.66%)d99.99(94.08%)	0.000002628	1.711388354 Hartree
138	RY*(18)O3 s(1.38%)p1.75(2.41%)d69.57(96.20%)	0.000001318	6.558084639 Hartree
139	RY*(19)O3 s(1.75%)p52.92(92.69%)d3.17(5.56%)	0.000002050	4.745662937 Hartree
140	RY*(20)O3 s(0.75%)p23.74(17.70%)d99.99(81.56%)	0.000002203	5.326707119 Hartree
141	RY*(21)O3 s(0.36%)p99.99(99.09%)d1.50(0.54%)	0.000000267	4.861137884 Hartree
142	RY*(22)O3 s(0.95%)p1.96(1.86%)d99.99(97.19%)	0.000000231	6.443175682 Hartree
143	RY*(1)C4 s(0.64%)p99.99(92.15%)d11.36(7.21%)	0.004981744	0.790903312 Hartree
144	RY*(2)C4 s(2.30%)p41.03(94.33%)d1.47(3.37%)	0.002737980	0.756098247 Hartree
145	RY*(3)C4 s(45.49%)p0.80(36.49%)d0.40(18.02%)	0.001604026	1.039101986 Hartree
146	RY*(4)C4 s(7.76%)p4.26(33.02%)d7.63(59.22%)	0.000806190	1.059326888 Hartree
147	RY*(5)C4 s(25.18%)p0.90(22.62%)d2.07(52.19%)	0.000490812	1.281533405 Hartree
148	RY*(6)C4 s(2.69%)p3.36(9.02%)d32.85(88.29%)	0.000404032	1.392364823 Hartree
149	RY*(7)C4 s(6.28%)p4.26(26.75%)d10.66(66.97%)	0.000277489	1.343649480 Hartree
150	RY*(8)C4 s(12.78%)p2.96(37.76%)d3.87(49.46%)	0.000276567	1.439100187 Hartree
151	RY*(9)C4 s(0.85%)p48.21(40.93%)d68.59(58.23%)	0.000140777	1.735736774 Hartree
152	RY*(10)C4 s(1.63%)p54.19(88.36%)d6.14(10.01%)	0.000102491	2.821727553 Hartree
153	RY*(11)C4 s(7.92%)p9.80(77.59%)d1.83(14.50%)	0.000060053	0.829698884 Hartree
154	RY*(12)C4 s(9.55%)p7.18(68.59%)d2.29(21.86%)	0.000038769	2.296063288 Hartree
155	RY*(13)C4 s(3.84%)p9.38(36.00%)d15.68(60.16%)	0.000037410	2.270965761 Hartree
156	RY*(14)C4 s(6.52%)p2.34(15.25%)d12.00(78.23%)	0.000020533	2.622281830 Hartree
157	RY*(15)C4 s(9.33%)p6.83(63.74%)d2.89(26.94%)	0.000012125	2.276733103 Hartree
158	RY*(16)C4 s(2.43%)p13.77(33.44%)d26.40(64.13%)	0.000012846	1.826070234 Hartree
159	RY*(17)C4 s(26.43%)p0.31(8.16%)d2.47(65.41%)	0.000008539	1.990225583 Hartree
160	RY*(18)C4 s(1.43%)p8.62(12.34%)d60.25(86.23%)	0.000004768	2.869526085 Hartree
161	RY*(19)C4 s(2.03%)p43.45(88.41%)d4.70(9.55%)	0.000000293	3.350778881 Hartree
162	RY*(20)C4 s(30.75%)p0.09(2.87%)d2.16(66.38%)	0.000005855	2.758292686 Hartree
163	RY*(21)C4 s(92.34%)p0.07(6.82%)d0.01(0.84%)	0.000000097	21.716963316 Hartree
164	RY*(22)C4 s(1.84%)p3.14(5.76%)d50.27(92.40%)	0.000003415	3.139570639 Hartree
165	RY*(1)C5 s(9.51%)p9.46(89.97%)d0.05(0.52%)	0.015374634	1.107506055 Hartree
166	RY*(2)C5 s(8.12%)p9.40(76.30%)d1.92(15.58%)	0.005814605	1.588631809 Hartree
167	RY*(3)C5 s(0.10%)p99.99(20.92%)d99.99(78.98%)	0.003187598	2.177624011 Hartree
168	RY*(4)C5 s(6.46%)p4.99(32.24%)d9.49(61.30%)	0.002039023	2.427939126 Hartree
169	RY*(5)C5 s(19.78%)p2.95(58.30%)d1.11(21.93%)	0.001736107	1.084591793 Hartree
170	RY*(6)C5 s(25.41%)p1.34(34.12%)d1.59(40.47%)	0.000948944	1.552559241 Hartree
171	RY*(7)C5 s(19.46%)p1.86(36.28%)d2.27(44.26%)	0.000359644	2.049099032 Hartree
172	RY*(8)C5 s(3.33%)p9.04(30.10%)d20.00(66.58%)	0.000195869	2.265560061 Hartree
173	RY*(9)C5 s(22.84%)p2.53(57.73%)d0.85(19.43%)	0.000112240	3.211141130 Hartree
174	RY*(10)C5 s(0.31%)p99.99(70.37%)d95.48(29.32%)	0.000085784	1.939183306 Hartree
175	RY*(11)C5 s(3.59%)p18.77(67.33%)d8.11(29.08%)	0.000053716	1.222125730 Hartree
176	RY*(12)C5 s(31.72%)p0.71(22.41%)d1.45(45.87%)	0.000053946	8.888490229 Hartree
177	RY*(13)C5 s(72.87%)p0.28(20.75%)d0.09(6.38%)	0.000025971	2.183296128 Hartree
178	RY*(14)C5 s(1.79%)p30.52(54.49%)d24.49(43.73%)	0.000020715	3.199385155 Hartree
179	RY*(15)C5 s(6.31%)p13.45(84.87%)d1.40(8.82%)	0.000013783	2.543378821 Hartree
180	RY*(16)C5 s(0.15%)p52.31(7.64%)d99.99(92.21%)	0.000004189	3.021303216 Hartree
181	RY*(17)C5 s(53.55%)p0.05(2.86%)d0.81(43.59%)	0.000004186	11.256596149 Hartree
182	RY*(18)C5 s(1.36%)p14.88(20.26%)d57.60(78.38%)	0.000004377	2.893590444 Hartree
183	RY*(19)C5 s(3.61%)p25.26(91.25%)d1.42(5.14%)	0.000002963	1.197738525 Hartree
184	RY*(20)C5 s(0.72%)p1.47(1.06%)d99.99(98.22%)	0.000004827	3.376309241 Hartree
185	RY*(21)C5 s(2.92%)p4.00(11.70%)d29.19(85.37%)	0.000004318	3.518489867 Hartree
186	RY*(22)C5 s(6.16%)p1.53(9.39%)d13.72(84.45%)	0.000011644	3.420610796 Hartree
187	RY*(1)O6 s(1.52%)p62.93(95.88%)d1.71(2.60%)	0.002563696	1.009044339 Hartree
188	RY*(2)O6 s(0.12%)p99.99(95.57%)d37.14(4.32%)	0.002090822	0.683882819 Hartree
189	RY*(3)O6 s(59.49%)p0.62(37.07%)d0.06(3.44%)	0.000414481	1.325153698 Hartree
190	RY*(4)O6 s(4.72%)p10.33(48.75%)d9.86(46.53%)	0.000207914	1.418613693 Hartree
191	RY*(5)O6 s(10.12%)p3.75(37.92%)d5.13(51.96%)	0.000123714	1.798603964 Hartree
192	RY*(6)O6 s(19.12%)p3.91(74.69%)d0.32(6.18%)	0.000092478	1.802169603 Hartree
193	RY*(7)O6 s(1.87%)p4.73(8.82%)d47.86(89.31%)	0.000089815	1.944704554 Hartree
194	RY*(8)O6 s(5.28%)p5.32(28.09%)d12.63(66.64%)	0.000069990	2.631337049 Hartree
195	RY*(9)O6 s(21.30%)p3.15(67.13%)d0.54(11.57%)	0.000036985	1.313243117 Hartree
196	RY*(10)O6 s(15.56%)p3.65(56.78%)d1.78(27.66%)	0.000029781	2.466982537 Hartree
197	RY*(11)O6 s(50.88%)p0.82(41.75%)d0.14(7.37%)	0.000015212	1.387314471 Hartree
198	RY*(12)O6 s(0.63%)p22.51(14.17%)d99.99(85.20%)	0.000012022	2.040696414 Hartree
199	RY*(13)O6 s(99.82%)p0.00(0.13%)d0.00(0.05%)	0.000000053	49.501700007 Hartree
200	RY*(14)O6 s(0.14%)p58.50(8.12%)d99.99(91.75%)	0.000002525	6.350417496 Hartree
201	RY*(15)O6 s(5.26%)p14.77(77.66%)d3.25(17.09%)	0.000008231	4.047911689 Hartree
202	RY*(16)O6 s(0.03%)p13.98(0.42%)d99.99(99.55%)	0.000000123	6.529074504 Hartree
203	RY*(17)O6 s(0.40%)p14.62(5.86%)d99.99(93.74%)	0.000006535	1.604340827 Hartree
204	RY*(18)O6 s(1.11%)p1.70(1.89%)d87.53(97.01%)	0.000002500	6.637792352 Hartree
205	RY*(19)O6 s(0.62%)p99.99(97.86%)d2.46(1.52%)	0.000002766	4.517399823 Hartree
206	RY*(20)O6 s(1.51%)p0.94(1.41%)d64.43(97.08%)	0.000001201	6.518974589 Hartree
207	RY*(21)O6 s(0.28%)p99.99(99.17%)d1.95(0.55%)	0.000000730	4.868259061 Hartree
208	RY*(22)O6 s(0.25%)p8.27(2.09%)d99.99(97.65%)	0.000000872	6.718689701 Hartree
209	RY*(1)N7 s(3.73%)p24.59(91.74%)d1.21(4.53%)	0.004778556	1.082606466 Hartree
210	RY*(2)N7 s(0.07%)p99.99(88.06%)d99.99(11.87%)	0.003465890	0.777345026 Hartree
211	RY*(3)N7 s(7.49%)p11.59(86.83%)d0.76(5.67%)	0.001831775	0.996420444 Hartree
212	RY*(4)N7 s(6.72%)p4.12(27.71%)d9.76(65.57%)	0.000880811	1.900337854 Hartree
213	RY*(5)N7 s(32.43%)p1.97(63.81%)d0.12(3.76%)	0.000750081	1.130254019 Hartree
214	RY*(6)N7 s(6.30%)p11.25(70.93%)d3.61(22.77%)	0.000559918	1.678928483 Hartree
215	RY*(7)N7 s(1.45%)p18.53(26.92%)d49.30(71.63%)	0.000386996	1.380661343 Hartree
216	RY*(8)N7 s(4.27%)p2.64(11.28%)d19.78(84.45%)	0.000343696	1.739060423 Hartree
217	RY*(9)N7 s(11.56%)p3.85(44.53%)d3.80(43.91%)	0.000183073	1.475195758 Hartree
218	RY*(10)N7 s(32.64%)p1.12(36.60%)d0.94(30.76%)	0.000118162	1.474872784 Hartree
219	RY*(11)N7 s(2.45%)p4.76(11.67%)d35.05(85.88%)	0.000119705	2.068530521 Hartree
220	RY*(12)N7 s(0.60%)p45.32(27.29%)d99.99(72.11%)	0.000082234	1.499668382 Hartree
221	RY*(13)N7 s(2.04%)p30.90(62.97%)d17.17(34.99%)	0.000067845	4.235093852 Hartree
222	RY*(14)N7 s(0.80%)p13.82(11.13%)d99.99(88.07%)	0.000034457	3.411644302 Hartree
223	RY*(15)N7 s(10.23%)p2.83(28.92%)d5.95(60.85%)	0.000036829	4.495322666 Hartree
224	RY*(16)N7 s(12.80%)p5.59(71.53%)d1.22(15.67%)	0.000030517	4.365075743 Hartree
225	RY*(17)N7 s(61.25%)p0.35(21.48%)d0.28(17.27%)	0.000012050	1.768304537 Hartree
226	RY*(18)N7 s(0.48%)p2.30(1.10%)d99.99(98.42%)	0.000000500	4.684186124 Hartree
227	RY*(19)N7 s(0.36%)p47.80(17.21%)d99.99(82.43%)	0.000008082	4.680041446 Hartree
228	RY*(20)N7 s(99.13%)p0.00(0.41%)d0.00(0.46%)	0.000000235	35.175828389 Hartree
229	RY*(21)N7 s(1.53%)p63.08(96.32%)d1.41(2.16%)	0.000000287	3.835957659 Hartree
230	RY*(22)N7 s(1.83%)p0.97(1.78%)d52.59(96.38%)	0.000000761	4.871543369 Hartree
231	RY*(1)C8 s(0.09%)p99.99(95.66%)d45.10(4.25%)	0.007095614	1.404555882 Hartree
232	RY*(2)C8 s(1.71%)p52.02(89.02%)d5.42(9.27%)	0.004999143	1.350212593 Hartree
233	RY*(3)C8 s(0.26%)p99.99(58.75%)d99.99(41.00%)	0.001704482	1.486092989 Hartree
234	RY*(4)C8 s(21.73%)p0.58(12.70%)d3.02(65.57%)	0.000826608	2.428683989 Hartree
235	RY*(5)C8 s(30.30%)p0.53(16.04%)d1.77(53.66%)	0.000696705	2.234760625 Hartree
236	RY*(6)C8 s(15.56%)p0.83(12.96%)d4.59(71.48%)	0.000645204	2.338118144 Hartree
237	RY*(7)C8 s(0.03%)p29.40(0.82%)d99.99(99.15%)	0.000482233	2.830956046 Hartree
238	RY*(8)C8 s(2.33%)p14.12(32.86%)d27.85(64.82%)	0.000439538	1.187891295 Hartree
239	RY*(9)C8 s(20.47%)p0.31(6.35%)d3.57(73.18%)	0.000216995	2.771792455 Hartree
240	RY*(10)C8 s(15.06%)p0.90(13.59%)d4.74(71.35%)	0.000122293	2.333137130 Hartree
241	RY*(11)C8 s(3.09%)p25.11(77.62%)d6.24(19.28%)	0.000072897	1.563242272 Hartree
242	RY*(12)C8 s(1.17%)p6.57(7.68%)d77.99(91.15%)	0.000082451	2.865975501 Hartree
243	RY*(13)C8 s(46.40%)p0.55(25.69%)d0.60(27.91%)	0.000056215	3.617017281 Hartree
244	RY*(14)C8 s(25.28%)p1.79(45.32%)d1.16(29.40%)	0.000034424	2.089105294 Hartree
245	RY*(15)C8 s(1.40%)p66.11(92.27%)d4.54(6.34%)	0.000033580	1.192311784 Hartree
246	RY*(16)C8 s(7.03%)p9.41(66.16%)d3.81(26.81%)	0.000029929	3.560004021 Hartree
247	RY*(17)C8 s(2.22%)p38.79(86.14%)d5.24(11.64%)	0.000035377	3.789985881 Hartree
248	RY*(18)C8 s(0.05%)p99.99(38.25%)d99.99(61.71%)	0.000006871	1.231675646 Hartree
249	RY*(19)C8 s(92.12%)p0.04(3.23%)d0.05(4.64%)	0.000003093	15.556489815 Hartree
250	RY*(20)C8 s(1.03%)p17.81(18.42%)d77.89(80.55%)	0.000000593	2.424289718 Hartree
251	RY*(21)C8 s(12.65%)p0.11(1.36%)d6.80(86.00%)	0.000001853	3.158733824 Hartree
252	RY*(22)C8 s(0.20%)p99.99(99.15%)d3.21(0.65%)	0.000001712	2.796561484 Hartree
253	RY*(1)C9 s(0.08%)p99.99(89.75%)d99.99(10.17%)	0.005400366	1.318826799 Hartree
254	RY*(2)C9 s(0.06%)p99.99(98.25%)d30.57(1.70%)	0.002541469	1.324837692 Hartree
255	RY*(3)C9 s(0.37%)p99.99(88.31%)d30.36(11.32%)	0.001275466	0.420071257 Hartree
256	RY*(4)C9 s(49.30%)p0.10(4.96%)d0.93(45.75%)	0.000862118	1.826711645 Hartree
257	RY*(5)C9 s(5.86%)p7.87(46.11%)d8.20(48.04%)	0.000391894	2.098546515 Hartree
258	RY*(6)C9 s(0.01%)p99.99(13.99%)d99.99(86.00%)	0.000382802	2.516791321 Hartree
259	RY*(7)C9 s(18.39%)p1.68(30.84%)d2.76(50.77%)	0.000194327	1.881270539 Hartree
260	RY*(8)C9 s(24.81%)p0.71(17.55%)d2.32(57.63%)	0.000143965	1.584378181 Hartree
261	RY*(9)C9 s(1.24%)p29.82(36.90%)d49.99(61.86%)	0.000104484	1.017817446 Hartree
262	RY*(10)C9 s(9.02%)p7.56(68.24%)d2.52(22.74%)	0.000066992	3.370365918 Hartree
263	RY*(11)C9 s(6.14%)p3.70(22.71%)d11.59(71.15%)	0.000066627	3.053524250 Hartree
264	RY*(12)C9 s(11.08%)p3.03(33.62%)d4.99(55.30%)	0.000040783	2.603115012 Hartree
265	RY*(13)C9 s(6.97%)p6.82(47.50%)d6.53(45.53%)	0.000035453	2.892887925 Hartree
266	RY*(14)C9 s(0.87%)p68.65(59.46%)d45.80(39.67%)	0.000012070	1.075255628 Hartree
267	RY*(15)C9 s(19.23%)p2.79(53.72%)d1.41(27.05%)	0.000017176	2.287442204 Hartree
268	RY*(16)C9 s(2.26%)p3.15(7.11%)d40.14(90.63%)	0.000006699	1.987656214 Hartree
269	RY*(17)C9 s(86.41%)p0.14(11.67%)d0.02(1.92%)	0.000002626	18.293333585 Hartree
270	RY*(18)C9 s(16.17%)p3.19(51.54%)d2.00(32.29%)	0.000012570	1.943499910 Hartree
271	RY*(19)C9 s(0.12%)p99.99(96.72%)d25.93(3.16%)	0.000000196	2.857009661 Hartree
272	RY*(20)C9 s(0.22%)p14.58(3.19%)d99.99(96.59%)	0.000002192	3.108078798 Hartree
273	RY*(21)C9 s(41.25%)p0.43(17.85%)d0.99(40.91%)	0.000006016	2.338992540 Hartree
274	RY*(22)C9 s(0.28%)p0.86(0.24%)d99.99(99.48%)	0.000002112	3.567979112 Hartree
275	RY*(1)C10 s(0.27%)p99.99(89.60%)d37.05(10.13%)	0.006347434	1.253339501 Hartree
276	RY*(2)C10 s(0.10%)p99.99(99.47%)d4.20(0.42%)	0.002166282	1.335100668 Hartree
277	RY*(3)C10 s(0.01%)p1.00(75.30%)d0.33(24.69%)	0.000817460	0.530960447 Hartree
278	RY*(4)C10 s(39.17%)p0.51(19.86%)d1.05(40.97%)	0.000702353	1.738927808 Hartree
279	RY*(5)C10 s(10.04%)p2.91(29.23%)d6.05(60.73%)	0.000551882	1.959531950 Hartree
280	RY*(6)C10 s(0.10%)p5.65(0.58%)d99.99(99.31%)	0.000427738	2.789810982 Hartree
281	RY*(7)C10 s(54.66%)p0.32(17.72%)d0.51(27.61%)	0.000161671	3.424169529 Hartree
282	RY*(8)C10 s(29.90%)p0.12(3.46%)d2.23(66.64%)	0.000129519	1.890628645 Hartree
283	RY*(9)C10 s(0.57%)p99.99(63.37%)d63.18(36.06%)	0.000040763	3.051931299 Hartree
284	RY*(10)C10 s(14.88%)p2.47(36.70%)d3.25(48.42%)	0.000048792	1.415639973 Hartree
285	RY*(11)C10 s(7.79%)p6.81(52.99%)d5.04(39.23%)	0.000026457	1.834739853 Hartree
286	RY*(12)C10 s(0.09%)p99.99(18.82%)d99.99(81.08%)	0.000015652	1.399790772 Hartree
287	RY*(13)C10 s(1.34%)p40.73(54.49%)d33.02(44.18%)	0.000004019	2.060578409 Hartree
288	RY*(14)C10 s(21.30%)p0.74(15.80%)d2.95(62.90%)	0.000008147	2.845221874 Hartree
289	RY*(15)C10 s(15.03%)p2.54(38.15%)d3.11(46.82%)	0.000006163	1.715778455 Hartree
290	RY*(16)C10 s(97.95%)p0.01(1.13%)d0.01(0.93%)	0.000001582	19.110107953 Hartree
291	RY*(17)C10 s(0.06%)p99.99(10.75%)d99.99(89.20%)	0.000000566	1.718167080 Hartree
292	RY*(18)C10 s(6.61%)p10.25(67.74%)d3.88(25.66%)	0.000010487	2.873842443 Hartree
293	RY*(19)C10 s(0.17%)p15.42(2.57%)d99.99(97.26%)	0.000000110	2.759842855 Hartree
294	RY*(20)C10 s(0.04%)p99.99(95.97%)d91.06(3.98%)	0.000001710	0.463401666 Hartree
295	RY*(21)C10 s(0.03%)p99.99(97.70%)d67.83(2.27%)	0.000002244	2.796753438 Hartree
296	RY*(22)C10 s(0.01%)p99.99(8.77%)d99.99(91.22%)	0.000001492	3.368263481 Hartree
297	RY*(1)C11 s(1.10%)p81.44(89.83%)d8.22(9.07%)	0.006390070	1.295123599 Hartree
298	RY*(2)C11 s(0.02%)p99.99(99.30%)d44.15(0.69%)	0.002217636	1.344566223 Hartree
299	RY*(3)C11 s(0.04%)p99.99(82.46%)d99.99(17.50%)	0.001264485	0.429605792 Hartree
300	RY*(4)C11 s(18.18%)p1.79(32.57%)d2.71(49.24%)	0.000707337	1.529421585 Hartree
301	RY*(5)C11 s(29.72%)p0.65(19.26%)d1.72(51.02%)	0.000669939	1.670744214 Hartree
302	RY*(6)C11 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000348064	3.097845435 Hartree
303	RY*(7)C11 s(53.96%)p0.26(14.04%)d0.59(31.99%)	0.000181100	2.169649987 Hartree
304	RY*(8)C11 s(29.64%)p0.11(3.28%)d2.26(67.09%)	0.000113486	1.482467852 Hartree
305	RY*(9)C11 s(13.64%)p5.51(75.20%)d0.82(11.15%)	0.000041461	3.303748694 Hartree
306	RY*(10)C11 s(0.36%)p99.99(78.50%)d59.39(21.14%)	0.000045526	2.888935809 Hartree
307	RY*(11)C11 s(0.51%)p36.42(18.68%)d99.99(80.81%)	0.000023463	2.768236470 Hartree
308	RY*(12)C11 s(22.89%)p0.78(17.76%)d2.59(59.35%)	0.000026897	2.109425140 Hartree
309	RY*(13)C11 s(5.61%)p8.35(46.81%)d8.49(47.58%)	0.000001736	2.004282716 Hartree
310	RY*(14)C11 s(85.39%)p0.16(13.48%)d0.01(1.13%)	0.000000863	18.357701935 Hartree
311	RY*(15)C11 s(0.01%)p1.00(15.87%)d5.30(84.13%)	0.000002424	1.283239953 Hartree
312	RY*(16)C11 s(0.08%)p24.92(2.09%)d99.99(97.83%)	0.000000701	2.969967040 Hartree
313	RY*(17)C11 s(5.75%)p12.32(70.81%)d4.08(23.44%)	0.000001664	2.754792684 Hartree
314	RY*(18)C11 s(0.58%)p1.00(0.58%)d99.99(98.83%)	0.000000232	1.421172642 Hartree
315	RY*(19)C11 s(32.26%)p0.42(13.63%)d1.68(54.11%)	0.000001395	2.563680175 Hartree
316	RY*(20)C11 s(0.04%)p99.99(99.83%)d3.47(0.13%)	0.000001635	0.432970744 Hartree
317	RY*(21)C11 s(0.03%)p99.99(99.58%)d14.83(0.40%)	0.000000529	2.790523297 Hartree
318	RY*(22)C11 s(0.32%)p20.41(6.45%)d99.99(93.24%)	0.000000810	3.475928566 Hartree
319	RY*(1)C12 s(0.23%)p99.99(89.68%)d44.38(10.09%)	0.006426667	1.255424831 Hartree
320	RY*(2)C12 s(0.23%)p99.99(99.52%)d1.14(0.26%)	0.002221678	1.291385666 Hartree
321	RY*(3)C12 s(0.03%)p99.99(74.93%)d99.99(25.03%)	0.000857442	0.451175482 Hartree
322	RY*(4)C12 s(47.61%)p0.24(11.39%)d0.86(41.01%)	0.000662187	1.798861250 Hartree
323	RY*(5)C12 s(5.08%)p7.38(37.44%)d11.33(57.48%)	0.000520748	1.836143879 Hartree
324	RY*(6)C12 s(0.05%)p18.95(0.93%)d99.99(99.02%)	0.000454713	2.796681397 Hartree
325	RY*(7)C12 s(43.82%)p0.39(17.23%)d0.89(38.95%)	0.000168116	2.883576009 Hartree
326	RY*(8)C12 s(21.88%)p0.33(7.32%)d3.24(70.80%)	0.000112739	2.277314600 Hartree
327	RY*(9)C12 s(10.77%)p2.47(26.62%)d5.82(62.61%)	0.000065017	1.291626127 Hartree
328	RY*(10)C12 s(22.64%)p0.79(17.83%)d2.63(59.53%)	0.000045099	1.603260529 Hartree
329	RY*(11)C12 s(2.77%)p23.51(65.05%)d11.63(32.18%)	0.000043517	2.893158401 Hartree
330	RY*(12)C12 s(2.92%)p20.47(59.79%)d12.77(37.29%)	0.000031941	1.770606507 Hartree
331	RY*(13)C12 s(96.88%)p0.02(1.85%)d0.01(1.27%)	0.000001165	19.360774561 Hartree
332	RY*(14)C12 s(29.31%)p0.25(7.32%)d2.16(63.37%)	0.000007009	2.864185426 Hartree
333	RY*(15)C12 s(3.76%)p13.77(51.77%)d11.82(44.47%)	0.000006124	1.178317875 Hartree
334	RY*(16)C12 s(10.55%)p7.40(78.00%)d1.09(11.45%)	0.000010940	3.067828828 Hartree
335	RY*(17)C12 s(0.11%)p99.99(16.31%)d99.99(83.58%)	0.000001510	1.430426709 Hartree
336	RY*(18)C12 s(0.00%)p1.00(1.24%)d79.78(98.76%)	0.000000093	2.980468264 Hartree
337	RY*(19)C12 s(1.20%)p42.83(51.61%)d39.16(47.19%)	0.000008389	2.245518787 Hartree
338	RY*(20)C12 s(0.01%)p1.00(79.57%)d0.26(20.43%)	0.000003255	0.675204769 Hartree
339	RY*(21)C12 s(0.01%)p1.00(99.60%)d0.00(0.39%)	0.000000264	2.805393502 Hartree
340	RY*(22)C12 s(0.29%)p17.79(5.17%)d99.99(94.53%)	0.000001271	3.401970032 Hartree
341	RY*(1)C13 s(0.05%)p99.99(90.26%)d99.99(9.69%)	0.005681217	1.303270522 Hartree
342	RY*(2)C13 s(0.12%)p99.99(97.88%)d17.25(2.00%)	0.002136133	1.284250957 Hartree
343	RY*(3)C13 s(0.03%)p99.99(80.05%)d99.99(19.92%)	0.000949255	0.473410188 Hartree
344	RY*(4)C13 s(50.76%)p0.13(6.49%)d0.84(42.75%)	0.000907372	1.831329573 Hartree
345	RY*(5)C13 s(0.45%)p29.02(12.94%)d99.99(86.62%)	0.000435200	2.415497685 Hartree
346	RY*(6)C13 s(7.40%)p6.35(46.99%)d6.16(45.61%)	0.000414427	1.886988920 Hartree
347	RY*(7)C13 s(30.69%)p0.50(15.34%)d1.76(53.98%)	0.000188516	1.953113250 Hartree
348	RY*(8)C13 s(20.00%)p1.10(22.07%)d2.90(57.94%)	0.000115422	2.257953894 Hartree
349	RY*(9)C13 s(3.06%)p10.85(33.20%)d20.83(63.74%)	0.000098042	1.198420469 Hartree
350	RY*(10)C13 s(5.94%)p7.91(46.99%)d7.93(47.08%)	0.000076624	1.871885361 Hartree
351	RY*(11)C13 s(20.79%)p2.88(59.77%)d0.93(19.44%)	0.000055199	2.931561006 Hartree
352	RY*(12)C13 s(19.80%)p2.06(40.73%)d1.99(39.47%)	0.000024585	1.422356579 Hartree
353	RY*(13)C13 s(0.69%)p53.89(36.98%)d90.84(62.33%)	0.000023031	2.944368030 Hartree
354	RY*(14)C13 s(21.92%)p1.89(41.40%)d1.67(36.68%)	0.000032029	2.090219899 Hartree
355	RY*(15)C13 s(7.87%)p6.05(47.67%)d5.65(44.46%)	0.000008604	2.884547531 Hartree
356	RY*(16)C13 s(3.74%)p17.11(64.05%)d8.61(32.21%)	0.000010997	1.222086017 Hartree
357	RY*(17)C13 s(0.57%)p12.61(7.21%)d99.99(92.22%)	0.000003368	2.078874758 Hartree
358	RY*(18)C13 s(0.06%)p40.26(2.41%)d99.99(97.53%)	0.000002756	2.855810009 Hartree
359	RY*(19)C13 s(0.22%)p99.99(96.01%)d17.02(3.77%)	0.000000303	2.688733971 Hartree
360	RY*(20)C13 s(15.98%)p2.48(39.59%)d2.78(44.43%)	0.000009404	2.751854732 Hartree
361	RY*(21)C13 s(87.36%)p0.13(11.19%)d0.02(1.45%)	0.000002275	19.182012362 Hartree
362	RY*(22)C13 s(2.67%)p0.36(0.95%)d36.10(96.38%)	0.000001640	3.461941477 Hartree
363	RY*(1)H14 s(99.84%)p0.00(0.16%)	0.000587826	1.369755538 Hartree
364	RY*(2)H14 s(0.00%)p1.00(100.00%)	0.000209266	1.946366966 Hartree
365	RY*(3)H14 s(85.53%)p0.17(14.47%)	0.000131599	2.042272783 Hartree
366	RY*(4)H14 s(14.65%)p5.82(85.35%)	0.000051840	2.543108011 Hartree
367	RY*(5)H14 s(0.02%)p99.99(99.98%)	0.000037152	2.640403978 Hartree
368	RY*(1)H15 s(98.51%)p0.02(1.49%)	0.000523569	1.140193091 Hartree
369	RY*(2)H15 s(0.02%)p99.99(99.98%)	0.000201731	1.918948026 Hartree
370	RY*(3)H15 s(94.61%)p0.06(5.39%)	0.000156815	2.145402180 Hartree
371	RY*(4)H15 s(6.04%)p15.54(93.96%)	0.000040043	2.662742405 Hartree
372	RY*(5)H15 s(0.87%)p99.99(99.13%)	0.000047064	2.588035141 Hartree
373	RY*(1)H16 s(97.73%)p0.02(2.27%)	0.000504215	1.167023557 Hartree
374	RY*(2)H16 s(0.00%)p1.00(100.00%)	0.000212756	1.925151496 Hartree
375	RY*(3)H16 s(95.58%)p0.05(4.42%)	0.000155174	2.128296851 Hartree
376	RY*(4)H16 s(0.01%)p1.00(99.99%)	0.000047765	2.554967773 Hartree
377	RY*(5)H16 s(6.73%)p13.87(93.27%)	0.000032716	2.665335912 Hartree
378	RY*(1)H17 s(98.52%)p0.02(1.48%)	0.000517987	1.167180783 Hartree
379	RY*(2)H17 s(0.01%)p99.99(99.99%)	0.000198417	1.919964621 Hartree
380	RY*(3)H17 s(94.85%)p0.05(5.15%)	0.000156022	2.157751204 Hartree
381	RY*(4)H17 s(4.07%)p23.59(95.93%)	0.000040226	2.657612967 Hartree
382	RY*(5)H17 s(2.59%)p37.55(97.41%)	0.000044797	2.614773550 Hartree
383	RY*(1)H18 s(99.70%)p0.00(0.30%)	0.000908810	1.575723384 Hartree
384	RY*(2)H18 s(0.57%)p99.99(99.43%)	0.000184662	1.984541536 Hartree
385	RY*(3)H18 s(81.51%)p0.23(18.49%)	0.000154804	2.008368539 Hartree
386	RY*(4)H18 s(12.54%)p6.98(87.46%)	0.000058802	2.530555655 Hartree
387	RY*(5)H18 s(5.73%)p16.45(94.27%)	0.000037731	2.629966932 Hartree
388	RY*(1)H19 s(98.42%)p0.02(1.58%)	0.002493779	1.285508292 Hartree
389	RY*(2)H19 s(1.49%)p66.07(98.51%)	0.000558612	1.979696658 Hartree
390	RY*(3)H19 s(96.94%)p0.03(3.06%)	0.000250535	1.864397058 Hartree
391	RY*(4)H19 s(2.38%)p41.05(97.62%)	0.000129513	2.593040516 Hartree
392	RY*(5)H19 s(0.82%)p99.99(99.18%)	0.000096853	2.966742842 Hartree
393	RY*(1)H20 s(97.77%)p0.02(2.23%)	0.001191790	0.895247953 Hartree
394	RY*(2)H20 s(35.93%)p1.78(64.07%)	0.000155076	2.207470038 Hartree
395	RY*(3)H20 s(32.95%)p2.03(67.05%)	0.000130510	2.158447538 Hartree
396	RY*(4)H20 s(12.95%)p6.72(87.05%)	0.000076696	2.183177556 Hartree
397	RY*(5)H20 s(20.43%)p3.90(79.57%)	0.000041113	2.411741115 Hartree
398	RY*(1)H21 s(95.71%)p0.04(4.29%)	0.000866147	0.861249924 Hartree
399	RY*(2)H21 s(3.51%)p27.47(96.49%)	0.000180386	2.026803279 Hartree
400	RY*(3)H21 s(22.82%)p3.38(77.18%)	0.000146068	1.874306741 Hartree
401	RY*(4)H21 s(74.55%)p0.34(25.45%)	0.000092128	2.191647180 Hartree
402	RY*(5)H21 s(3.42%)p28.20(96.58%)	0.000042012	2.646038340 Hartree
403	RY*(1)H22 s(94.28%)p0.06(5.72%)	0.000720529	0.722047644 Hartree
404	RY*(2)H22 s(1.45%)p67.97(98.55%)	0.000112850	1.926154787 Hartree
405	RY*(3)H22 s(17.16%)p4.83(82.84%)	0.000113039	1.925439404 Hartree
406	RY*(4)H22 s(82.41%)p0.21(17.59%)	0.000067529	2.223172133 Hartree
407	RY*(5)H22 s(4.72%)p20.19(95.28%)	0.000028562	2.584563924 Hartree
408	RY*(1)H23 s(91.78%)p0.09(8.22%)	0.000746328	0.800427934 Hartree
409	RY*(2)H23 s(30.65%)p2.26(69.35%)	0.000125227	1.923767416 Hartree
410	RY*(3)H23 s(1.35%)p73.26(98.65%)	0.000111113	1.913739088 Hartree
411	RY*(4)H23 s(70.18%)p0.42(29.82%)	0.000068971	2.183444163 Hartree
412	RY*(5)H23 s(6.07%)p15.48(93.93%)	0.000024986	2.545333447 Hartree
413	RY*(1)H24 s(97.94%)p0.02(2.06%)	0.001384933	0.889768588 Hartree
414	RY*(2)H24 s(63.69%)p0.57(36.31%)	0.000126363	2.157159097 Hartree
415	RY*(3)H24 s(0.02%)p99.99(99.98%)	0.000117863	1.888597602 Hartree
416	RY*(4)H24 s(18.51%)p4.40(81.49%)	0.000079175	2.136236317 Hartree
417	RY*(5)H24 s(19.86%)p4.03(80.14%)	0.000028440	2.352670000 Hartree

Natural Bond Orbitals

Display Range		- / 417
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	414, 415	1.989045182	-0.675666605 Hartree
2	BD(1)C1-H22	416, 417	1.971043881	-0.537051846 Hartree
3	BD(1)C1-H23	418, 419	1.964737836	-0.534756082 Hartree
4	BD(1)C1-H24	420, 421	1.988104462	-0.534106235 Hartree
5	BD(1)C2-O3	422, 423	1.996148509	-1.116474191 Hartree
6	BD(2)C2-O3	424, 425	1.985510524	-0.413758660 Hartree
7	BD(1)C2-C4	426, 427	1.983599048	-0.672045623 Hartree
8	BD(1)C4-C5	428, 429	1.973344193	-0.643754153 Hartree
9	BD(1)C4-H20	430, 431	1.972675668	-0.528475377 Hartree
10	BD(1)C4-H21	432, 433	1.937619895	-0.526723560 Hartree
11	BD(1)C5-O6	434, 435	1.993782098	-1.068189902 Hartree
12	BD(2)C5-O6	436, 437	1.987935035	-0.377412633 Hartree
13	BD(1)C5-N7	438, 439	1.989042321	-0.843063153 Hartree
14	BD(1)N7-C8	440, 441	1.986098721	-0.800600132 Hartree
15	BD(1)N7-H19	442, 443	1.980304666	-0.656107575 Hartree
16	BD(1)C8-C9	444, 445	1.972197226	-0.697510234 Hartree
17	BD(2)C8-C9	446, 447	1.637752642	-0.251994259 Hartree
18	BD(1)C8-C13	448, 449	1.972948735	-0.698892918 Hartree
19	BD(1)C9-C10	450, 451	1.976199645	-0.691776938 Hartree
20	BD(1)C9-H18	452, 453	1.976426263	-0.504735772 Hartree
21	BD(1)C10-C11	454, 455	1.979346178	-0.694507630 Hartree
22	BD(2)C10-C11	456, 457	1.668820612	-0.247083595 Hartree
23	BD(1)C10-H17	458, 459	1.978817254	-0.509550237 Hartree
24	BD(1)C11-C12	460, 461	1.978431815	-0.693857823 Hartree
25	BD(1)C11-H16	462, 463	1.979596262	-0.511931310 Hartree
26	BD(1)C12-C13	464, 465	1.976752262	-0.701030907 Hartree
27	BD(2)C12-C13	466, 467	1.697617989	-0.253740060 Hartree
28	BD(1)C12-H15	468, 469	1.978923667	-0.514514470 Hartree
29	BD(1)C13-H14	470, 471	1.977673973	-0.520060137 Hartree
30	CR(1)C1	472	1.999257938	-10.056225257 Hartree
31	CR(1)C2	473	1.999390355	-10.172054974 Hartree
32	CR(1)O3	474	1.999727181	-18.880527578 Hartree
33	CR(1)C4	475	1.999087542	-10.070111162 Hartree
34	CR(1)C5	476	1.999379404	-10.166589846 Hartree
35	CR(1)O6	477	1.999746070	-18.836782503 Hartree
36	CR(1)N7	478	1.999225644	-14.179201681 Hartree
37	CR(1)C8	479	1.998969453	-10.081655706 Hartree
38	CR(1)C9	480	1.999050787	-10.019748249 Hartree
39	CR(1)C10	481	1.999164854	-10.026974645 Hartree
40	CR(1)C11	482	1.999143972	-10.023616860 Hartree
41	CR(1)C12	483	1.999158980	-10.029095494 Hartree
42	CR(1)C13	484	1.999066250	-10.029242576 Hartree
43	LP(1)O3	485	1.973569298	-0.717096550 Hartree
44	LP(2)O3	486	1.882542910	-0.308409723 Hartree
45	LP(1)O6	487	1.978224589	-0.690842178 Hartree
46	LP(2)O6	488	1.861896962	-0.260268006 Hartree
47	LP(1)N7	489	1.642090711	-0.265568745 Hartree
48	RY*(1)C1	490	0.002728622	0.781723922 Hartree
49	RY*(2)C1	491	0.001166537	0.827646370 Hartree
50	RY*(3)C1	492	0.000355531	0.837138106 Hartree
51	RY*(4)C1	493	0.000323095	1.105609695 Hartree
52	RY*(5)C1	494	0.000153796	1.196785491 Hartree
53	RY*(6)C1	495	0.000113403	0.761290340 Hartree
54	RY*(7)C1	496	0.000075633	2.576293410 Hartree
55	RY*(8)C1	497	0.000042730	0.915340850 Hartree
56	RY*(9)C1	498	0.000044876	1.070606607 Hartree
57	RY*(10)C1	499	0.000006889	1.211267699 Hartree
58	RY*(11)C1	500	0.000002718	0.358975244 Hartree
59	RY*(12)C1	501	0.000003515	2.959780172 Hartree
60	RY*(13)C1	502	0.000000124	22.912684164 Hartree
61	RY*(14)C1	503	0.000000541	3.402713579 Hartree
62	RY*(15)C1	504	0.000003579	1.499295952 Hartree
63	RY*(16)C1	505	0.000003478	2.845738954 Hartree
64	RY*(17)C1	506	0.000007623	1.009053501 Hartree
65	RY*(18)C1	507	0.000000477	3.358057698 Hartree
66	RY*(19)C1	508	0.000009133	0.777658973 Hartree
67	RY*(20)C1	509	0.000002230	3.229115436 Hartree
68	RY*(21)C1	510	0.000001145	2.835803074 Hartree
69	RY*(22)C1	511	0.000001662	2.982548294 Hartree
70	RY*(1)C2	512	0.015743170	0.869554171 Hartree
71	RY*(2)C2	513	0.003765897	1.641111937 Hartree
72	RY*(3)C2	514	0.001862363	1.676184401 Hartree
73	RY*(4)C2	515	0.001465919	1.692036333 Hartree
74	RY*(5)C2	516	0.000966542	1.868352265 Hartree
75	RY*(6)C2	517	0.000466262	1.735353634 Hartree
76	RY*(7)C2	518	0.000356312	1.960892673 Hartree
77	RY*(8)C2	519	0.000232465	2.041369473 Hartree
78	RY*(9)C2	520	0.000149690	1.759362159 Hartree
79	RY*(10)C2	521	0.000091085	3.572104498 Hartree
80	RY*(11)C2	522	0.000039720	3.970590743 Hartree
81	RY*(12)C2	523	0.000025824	2.054866964 Hartree
82	RY*(13)C2	524	0.000006237	2.851254269 Hartree
83	RY*(14)C2	525	0.000002118	2.843342925 Hartree
84	RY*(15)C2	526	0.000006491	3.582101775 Hartree
85	RY*(16)C2	527	0.000003550	2.790961720 Hartree
86	RY*(17)C2	528	0.000002954	15.185542939 Hartree
87	RY*(18)C2	529	0.000007337	3.115616937 Hartree
88	RY*(19)C2	530	0.000012046	0.743623640 Hartree
89	RY*(20)C2	531	0.000003283	3.035127647 Hartree
90	RY*(21)C2	532	0.000008941	2.593895393 Hartree
91	RY*(22)C2	533	0.000009549	2.804972799 Hartree
92	RY*(1)O3	534	0.004971005	0.867050054 Hartree
93	RY*(2)O3	535	0.000922182	0.555654288 Hartree
94	RY*(3)O3	536	0.000432181	0.635238938 Hartree
95	RY*(4)O3	537	0.000227972	1.788639856 Hartree
96	RY*(5)O3	538	0.000187777	2.036003673 Hartree
97	RY*(6)O3	539	0.000081268	1.941598546 Hartree
98	RY*(7)O3	540	0.000052090	1.577693882 Hartree
99	RY*(8)O3	541	0.000051101	2.371289032 Hartree
100	RY*(9)O3	542	0.000021150	2.405206292 Hartree
101	RY*(10)O3	543	0.000020433	1.563646917 Hartree
102	RY*(11)O3	544	0.000020505	1.363228527 Hartree
103	RY*(12)O3	545	0.000019762	3.209934386 Hartree
104	RY*(13)O3	546	0.000001464	3.810489368 Hartree
105	RY*(14)O3	547	0.000000357	6.739264135 Hartree
106	RY*(15)O3	548	0.000000032	49.290899092 Hartree
107	RY*(16)O3	549	0.000000162	6.462151123 Hartree
108	RY*(17)O3	550	0.000002628	1.711388354 Hartree
109	RY*(18)O3	551	0.000001318	6.558084639 Hartree
110	RY*(19)O3	552	0.000002050	4.745662937 Hartree
111	RY*(20)O3	553	0.000002203	5.326707119 Hartree
112	RY*(21)O3	554	0.000000267	4.861137884 Hartree
113	RY*(22)O3	555	0.000000231	6.443175682 Hartree
114	RY*(1)C4	556	0.004981744	0.790903312 Hartree
115	RY*(2)C4	557	0.002737980	0.756098247 Hartree
116	RY*(3)C4	558	0.001604026	1.039101986 Hartree
117	RY*(4)C4	559	0.000806190	1.059326888 Hartree
118	RY*(5)C4	560	0.000490812	1.281533405 Hartree
119	RY*(6)C4	561	0.000404032	1.392364823 Hartree
120	RY*(7)C4	562	0.000277489	1.343649480 Hartree
121	RY*(8)C4	563	0.000276567	1.439100187 Hartree
122	RY*(9)C4	564	0.000140777	1.735736774 Hartree
123	RY*(10)C4	565	0.000102491	2.821727553 Hartree
124	RY*(11)C4	566	0.000060053	0.829698884 Hartree
125	RY*(12)C4	567	0.000038769	2.296063288 Hartree
126	RY*(13)C4	568	0.000037410	2.270965761 Hartree
127	RY*(14)C4	569	0.000020533	2.622281830 Hartree
128	RY*(15)C4	570	0.000012125	2.276733103 Hartree
129	RY*(16)C4	571	0.000012846	1.826070234 Hartree
130	RY*(17)C4	572	0.000008539	1.990225583 Hartree
131	RY*(18)C4	573	0.000004768	2.869526085 Hartree
132	RY*(19)C4	574	0.000000293	3.350778881 Hartree
133	RY*(20)C4	575	0.000005855	2.758292686 Hartree
134	RY*(21)C4	576	0.000000097	21.716963316 Hartree
135	RY*(22)C4	577	0.000003415	3.139570639 Hartree
136	RY*(1)C5	578	0.015374634	1.107506055 Hartree
137	RY*(2)C5	579	0.005814605	1.588631809 Hartree
138	RY*(3)C5	580	0.003187598	2.177624011 Hartree
139	RY*(4)C5	581	0.002039023	2.427939126 Hartree
140	RY*(5)C5	582	0.001736107	1.084591793 Hartree
141	RY*(6)C5	583	0.000948944	1.552559241 Hartree
142	RY*(7)C5	584	0.000359644	2.049099032 Hartree
143	RY*(8)C5	585	0.000195869	2.265560061 Hartree
144	RY*(9)C5	586	0.000112240	3.211141130 Hartree
145	RY*(10)C5	587	0.000085784	1.939183306 Hartree
146	RY*(11)C5	588	0.000053716	1.222125730 Hartree
147	RY*(12)C5	589	0.000053946	8.888490229 Hartree
148	RY*(13)C5	590	0.000025971	2.183296128 Hartree
149	RY*(14)C5	591	0.000020715	3.199385155 Hartree
150	RY*(15)C5	592	0.000013783	2.543378821 Hartree
151	RY*(16)C5	593	0.000004189	3.021303216 Hartree
152	RY*(17)C5	594	0.000004186	11.256596149 Hartree
153	RY*(18)C5	595	0.000004377	2.893590444 Hartree
154	RY*(19)C5	596	0.000002963	1.197738525 Hartree
155	RY*(20)C5	597	0.000004827	3.376309241 Hartree
156	RY*(21)C5	598	0.000004318	3.518489867 Hartree
157	RY*(22)C5	599	0.000011644	3.420610796 Hartree
158	RY*(1)O6	600	0.002563696	1.009044339 Hartree
159	RY*(2)O6	601	0.002090822	0.683882819 Hartree
160	RY*(3)O6	602	0.000414481	1.325153698 Hartree
161	RY*(4)O6	603	0.000207914	1.418613693 Hartree
162	RY*(5)O6	604	0.000123714	1.798603964 Hartree
163	RY*(6)O6	605	0.000092478	1.802169603 Hartree
164	RY*(7)O6	606	0.000089815	1.944704554 Hartree
165	RY*(8)O6	607	0.000069990	2.631337049 Hartree
166	RY*(9)O6	608	0.000036985	1.313243117 Hartree
167	RY*(10)O6	609	0.000029781	2.466982537 Hartree
168	RY*(11)O6	610	0.000015212	1.387314471 Hartree
169	RY*(12)O6	611	0.000012022	2.040696414 Hartree
170	RY*(13)O6	612	0.000000053	49.501700007 Hartree
171	RY*(14)O6	613	0.000002525	6.350417496 Hartree
172	RY*(15)O6	614	0.000008231	4.047911689 Hartree
173	RY*(16)O6	615	0.000000123	6.529074504 Hartree
174	RY*(17)O6	616	0.000006535	1.604340827 Hartree
175	RY*(18)O6	617	0.000002500	6.637792352 Hartree
176	RY*(19)O6	618	0.000002766	4.517399823 Hartree
177	RY*(20)O6	619	0.000001201	6.518974589 Hartree
178	RY*(21)O6	620	0.000000730	4.868259061 Hartree
179	RY*(22)O6	621	0.000000872	6.718689701 Hartree
180	RY*(1)N7	622	0.004778556	1.082606466 Hartree
181	RY*(2)N7	623	0.003465890	0.777345026 Hartree
182	RY*(3)N7	624	0.001831775	0.996420444 Hartree
183	RY*(4)N7	625	0.000880811	1.900337854 Hartree
184	RY*(5)N7	626	0.000750081	1.130254019 Hartree
185	RY*(6)N7	627	0.000559918	1.678928483 Hartree
186	RY*(7)N7	628	0.000386996	1.380661343 Hartree
187	RY*(8)N7	629	0.000343696	1.739060423 Hartree
188	RY*(9)N7	630	0.000183073	1.475195758 Hartree
189	RY*(10)N7	631	0.000118162	1.474872784 Hartree
190	RY*(11)N7	632	0.000119705	2.068530521 Hartree
191	RY*(12)N7	633	0.000082234	1.499668382 Hartree
192	RY*(13)N7	634	0.000067845	4.235093852 Hartree
193	RY*(14)N7	635	0.000034457	3.411644302 Hartree
194	RY*(15)N7	636	0.000036829	4.495322666 Hartree
195	RY*(16)N7	637	0.000030517	4.365075743 Hartree
196	RY*(17)N7	638	0.000012050	1.768304537 Hartree
197	RY*(18)N7	639	0.000000500	4.684186124 Hartree
198	RY*(19)N7	640	0.000008082	4.680041446 Hartree
199	RY*(20)N7	641	0.000000235	35.175828389 Hartree
200	RY*(21)N7	642	0.000000287	3.835957659 Hartree
201	RY*(22)N7	643	0.000000761	4.871543369 Hartree
202	RY*(1)C8	644	0.007095614	1.404555882 Hartree
203	RY*(2)C8	645	0.004999143	1.350212593 Hartree
204	RY*(3)C8	646	0.001704482	1.486092989 Hartree
205	RY*(4)C8	647	0.000826608	2.428683989 Hartree
206	RY*(5)C8	648	0.000696705	2.234760625 Hartree
207	RY*(6)C8	649	0.000645204	2.338118144 Hartree
208	RY*(7)C8	650	0.000482233	2.830956046 Hartree
209	RY*(8)C8	651	0.000439538	1.187891295 Hartree
210	RY*(9)C8	652	0.000216995	2.771792455 Hartree
211	RY*(10)C8	653	0.000122293	2.333137130 Hartree
212	RY*(11)C8	654	0.000072897	1.563242272 Hartree
213	RY*(12)C8	655	0.000082451	2.865975501 Hartree
214	RY*(13)C8	656	0.000056215	3.617017281 Hartree
215	RY*(14)C8	657	0.000034424	2.089105294 Hartree
216	RY*(15)C8	658	0.000033580	1.192311784 Hartree
217	RY*(16)C8	659	0.000029929	3.560004021 Hartree
218	RY*(17)C8	660	0.000035377	3.789985881 Hartree
219	RY*(18)C8	661	0.000006871	1.231675646 Hartree
220	RY*(19)C8	662	0.000003093	15.556489815 Hartree
221	RY*(20)C8	663	0.000000593	2.424289718 Hartree
222	RY*(21)C8	664	0.000001853	3.158733824 Hartree
223	RY*(22)C8	665	0.000001712	2.796561484 Hartree
224	RY*(1)C9	666	0.005400366	1.318826799 Hartree
225	RY*(2)C9	667	0.002541469	1.324837692 Hartree
226	RY*(3)C9	668	0.001275466	0.420071257 Hartree
227	RY*(4)C9	669	0.000862118	1.826711645 Hartree
228	RY*(5)C9	670	0.000391894	2.098546515 Hartree
229	RY*(6)C9	671	0.000382802	2.516791321 Hartree
230	RY*(7)C9	672	0.000194327	1.881270539 Hartree
231	RY*(8)C9	673	0.000143965	1.584378181 Hartree
232	RY*(9)C9	674	0.000104484	1.017817446 Hartree
233	RY*(10)C9	675	0.000066992	3.370365918 Hartree
234	RY*(11)C9	676	0.000066627	3.053524250 Hartree
235	RY*(12)C9	677	0.000040783	2.603115012 Hartree
236	RY*(13)C9	678	0.000035453	2.892887925 Hartree
237	RY*(14)C9	679	0.000012070	1.075255628 Hartree
238	RY*(15)C9	680	0.000017176	2.287442204 Hartree
239	RY*(16)C9	681	0.000006699	1.987656214 Hartree
240	RY*(17)C9	682	0.000002626	18.293333585 Hartree
241	RY*(18)C9	683	0.000012570	1.943499910 Hartree
242	RY*(19)C9	684	0.000000196	2.857009661 Hartree
243	RY*(20)C9	685	0.000002192	3.108078798 Hartree
244	RY*(21)C9	686	0.000006016	2.338992540 Hartree
245	RY*(22)C9	687	0.000002112	3.567979112 Hartree
246	RY*(1)C10	688	0.006347434	1.253339501 Hartree
247	RY*(2)C10	689	0.002166282	1.335100668 Hartree
248	RY*(3)C10	690	0.000817460	0.530960447 Hartree
249	RY*(4)C10	691	0.000702353	1.738927808 Hartree
250	RY*(5)C10	692	0.000551882	1.959531950 Hartree
251	RY*(6)C10	693	0.000427738	2.789810982 Hartree
252	RY*(7)C10	694	0.000161671	3.424169529 Hartree
253	RY*(8)C10	695	0.000129519	1.890628645 Hartree
254	RY*(9)C10	696	0.000040763	3.051931299 Hartree
255	RY*(10)C10	697	0.000048792	1.415639973 Hartree
256	RY*(11)C10	698	0.000026457	1.834739853 Hartree
257	RY*(12)C10	699	0.000015652	1.399790772 Hartree
258	RY*(13)C10	700	0.000004019	2.060578409 Hartree
259	RY*(14)C10	701	0.000008147	2.845221874 Hartree
260	RY*(15)C10	702	0.000006163	1.715778455 Hartree
261	RY*(16)C10	703	0.000001582	19.110107953 Hartree
262	RY*(17)C10	704	0.000000566	1.718167080 Hartree
263	RY*(18)C10	705	0.000010487	2.873842443 Hartree
264	RY*(19)C10	706	0.000000110	2.759842855 Hartree
265	RY*(20)C10	707	0.000001710	0.463401666 Hartree
266	RY*(21)C10	708	0.000002244	2.796753438 Hartree
267	RY*(22)C10	709	0.000001492	3.368263481 Hartree
268	RY*(1)C11	710	0.006390070	1.295123599 Hartree
269	RY*(2)C11	711	0.002217636	1.344566223 Hartree
270	RY*(3)C11	712	0.001264485	0.429605792 Hartree
271	RY*(4)C11	713	0.000707337	1.529421585 Hartree
272	RY*(5)C11	714	0.000669939	1.670744214 Hartree
273	RY*(6)C11	715	0.000348064	3.097845435 Hartree
274	RY*(7)C11	716	0.000181100	2.169649987 Hartree
275	RY*(8)C11	717	0.000113486	1.482467852 Hartree
276	RY*(9)C11	718	0.000041461	3.303748694 Hartree
277	RY*(10)C11	719	0.000045526	2.888935809 Hartree
278	RY*(11)C11	720	0.000023463	2.768236470 Hartree
279	RY*(12)C11	721	0.000026897	2.109425140 Hartree
280	RY*(13)C11	722	0.000001736	2.004282716 Hartree
281	RY*(14)C11	723	0.000000863	18.357701935 Hartree
282	RY*(15)C11	724	0.000002424	1.283239953 Hartree
283	RY*(16)C11	725	0.000000701	2.969967040 Hartree
284	RY*(17)C11	726	0.000001664	2.754792684 Hartree
285	RY*(18)C11	727	0.000000232	1.421172642 Hartree
286	RY*(19)C11	728	0.000001395	2.563680175 Hartree
287	RY*(20)C11	729	0.000001635	0.432970744 Hartree
288	RY*(21)C11	730	0.000000529	2.790523297 Hartree
289	RY*(22)C11	731	0.000000810	3.475928566 Hartree
290	RY*(1)C12	732	0.006426667	1.255424831 Hartree
291	RY*(2)C12	733	0.002221678	1.291385666 Hartree
292	RY*(3)C12	734	0.000857442	0.451175482 Hartree
293	RY*(4)C12	735	0.000662187	1.798861250 Hartree
294	RY*(5)C12	736	0.000520748	1.836143879 Hartree
295	RY*(6)C12	737	0.000454713	2.796681397 Hartree
296	RY*(7)C12	738	0.000168116	2.883576009 Hartree
297	RY*(8)C12	739	0.000112739	2.277314600 Hartree
298	RY*(9)C12	740	0.000065017	1.291626127 Hartree
299	RY*(10)C12	741	0.000045099	1.603260529 Hartree
300	RY*(11)C12	742	0.000043517	2.893158401 Hartree
301	RY*(12)C12	743	0.000031941	1.770606507 Hartree
302	RY*(13)C12	744	0.000001165	19.360774561 Hartree
303	RY*(14)C12	745	0.000007009	2.864185426 Hartree
304	RY*(15)C12	746	0.000006124	1.178317875 Hartree
305	RY*(16)C12	747	0.000010940	3.067828828 Hartree
306	RY*(17)C12	748	0.000001510	1.430426709 Hartree
307	RY*(18)C12	749	0.000000093	2.980468264 Hartree
308	RY*(19)C12	750	0.000008389	2.245518787 Hartree
309	RY*(20)C12	751	0.000003255	0.675204769 Hartree
310	RY*(21)C12	752	0.000000264	2.805393502 Hartree
311	RY*(22)C12	753	0.000001271	3.401970032 Hartree
312	RY*(1)C13	754	0.005681217	1.303270522 Hartree
313	RY*(2)C13	755	0.002136133	1.284250957 Hartree
314	RY*(3)C13	756	0.000949255	0.473410188 Hartree
315	RY*(4)C13	757	0.000907372	1.831329573 Hartree
316	RY*(5)C13	758	0.000435200	2.415497685 Hartree
317	RY*(6)C13	759	0.000414427	1.886988920 Hartree
318	RY*(7)C13	760	0.000188516	1.953113250 Hartree
319	RY*(8)C13	761	0.000115422	2.257953894 Hartree
320	RY*(9)C13	762	0.000098042	1.198420469 Hartree
321	RY*(10)C13	763	0.000076624	1.871885361 Hartree
322	RY*(11)C13	764	0.000055199	2.931561006 Hartree
323	RY*(12)C13	765	0.000024585	1.422356579 Hartree
324	RY*(13)C13	766	0.000023031	2.944368030 Hartree
325	RY*(14)C13	767	0.000032029	2.090219899 Hartree
326	RY*(15)C13	768	0.000008604	2.884547531 Hartree
327	RY*(16)C13	769	0.000010997	1.222086017 Hartree
328	RY*(17)C13	770	0.000003368	2.078874758 Hartree
329	RY*(18)C13	771	0.000002756	2.855810009 Hartree
330	RY*(19)C13	772	0.000000303	2.688733971 Hartree
331	RY*(20)C13	773	0.000009404	2.751854732 Hartree
332	RY*(21)C13	774	0.000002275	19.182012362 Hartree
333	RY*(22)C13	775	0.000001640	3.461941477 Hartree
334	RY*(1)H14	776	0.000587826	1.369755538 Hartree
335	RY*(2)H14	777	0.000209266	1.946366966 Hartree
336	RY*(3)H14	778	0.000131599	2.042272783 Hartree
337	RY*(4)H14	779	0.000051840	2.543108011 Hartree
338	RY*(5)H14	780	0.000037152	2.640403978 Hartree
339	RY*(1)H15	781	0.000523569	1.140193091 Hartree
340	RY*(2)H15	782	0.000201731	1.918948026 Hartree
341	RY*(3)H15	783	0.000156815	2.145402180 Hartree
342	RY*(4)H15	784	0.000040043	2.662742405 Hartree
343	RY*(5)H15	785	0.000047064	2.588035141 Hartree
344	RY*(1)H16	786	0.000504215	1.167023557 Hartree
345	RY*(2)H16	787	0.000212756	1.925151496 Hartree
346	RY*(3)H16	788	0.000155174	2.128296851 Hartree
347	RY*(4)H16	789	0.000047765	2.554967773 Hartree
348	RY*(5)H16	790	0.000032716	2.665335912 Hartree
349	RY*(1)H17	791	0.000517987	1.167180783 Hartree
350	RY*(2)H17	792	0.000198417	1.919964621 Hartree
351	RY*(3)H17	793	0.000156022	2.157751204 Hartree
352	RY*(4)H17	794	0.000040226	2.657612967 Hartree
353	RY*(5)H17	795	0.000044797	2.614773550 Hartree
354	RY*(1)H18	796	0.000908810	1.575723384 Hartree
355	RY*(2)H18	797	0.000184662	1.984541536 Hartree
356	RY*(3)H18	798	0.000154804	2.008368539 Hartree
357	RY*(4)H18	799	0.000058802	2.530555655 Hartree
358	RY*(5)H18	800	0.000037731	2.629966932 Hartree
359	RY*(1)H19	801	0.002493779	1.285508292 Hartree
360	RY*(2)H19	802	0.000558612	1.979696658 Hartree
361	RY*(3)H19	803	0.000250535	1.864397058 Hartree
362	RY*(4)H19	804	0.000129513	2.593040516 Hartree
363	RY*(5)H19	805	0.000096853	2.966742842 Hartree
364	RY*(1)H20	806	0.001191790	0.895247953 Hartree
365	RY*(2)H20	807	0.000155076	2.207470038 Hartree
366	RY*(3)H20	808	0.000130510	2.158447538 Hartree
367	RY*(4)H20	809	0.000076696	2.183177556 Hartree
368	RY*(5)H20	810	0.000041113	2.411741115 Hartree
369	RY*(1)H21	811	0.000866147	0.861249924 Hartree
370	RY*(2)H21	812	0.000180386	2.026803279 Hartree
371	RY*(3)H21	813	0.000146068	1.874306741 Hartree
372	RY*(4)H21	814	0.000092128	2.191647180 Hartree
373	RY*(5)H21	815	0.000042012	2.646038340 Hartree
374	RY*(1)H22	816	0.000720529	0.722047644 Hartree
375	RY*(2)H22	817	0.000112850	1.926154787 Hartree
376	RY*(3)H22	818	0.000113039	1.925439404 Hartree
377	RY*(4)H22	819	0.000067529	2.223172133 Hartree
378	RY*(5)H22	820	0.000028562	2.584563924 Hartree
379	RY*(1)H23	821	0.000746328	0.800427934 Hartree
380	RY*(2)H23	822	0.000125227	1.923767416 Hartree
381	RY*(3)H23	823	0.000111113	1.913739088 Hartree
382	RY*(4)H23	824	0.000068971	2.183444163 Hartree
383	RY*(5)H23	825	0.000024986	2.545333447 Hartree
384	RY*(1)H24	826	0.001384933	0.889768588 Hartree
385	RY*(2)H24	827	0.000126363	2.157159097 Hartree
386	RY*(3)H24	828	0.000117863	1.888597602 Hartree
387	RY*(4)H24	829	0.000079175	2.136236317 Hartree
388	RY*(5)H24	830	0.000028440	2.352670000 Hartree
389	BD*(1)C1-C2		0.051309514	0.363930382 Hartree
390	BD*(1)C1-H22		0.005445197	0.359234987 Hartree
391	BD*(1)C1-H23		0.005310331	0.357405980 Hartree
392	BD*(1)C1-H24		0.004712733	0.379135945 Hartree
393	BD*(1)C2-O3		0.016926577	0.578270411 Hartree
394	BD*(2)C2-O3		0.106254304	-0.016171887 Hartree
395	BD*(1)C2-C4		0.063053877	0.359250802 Hartree
396	BD*(1)C4-C5		0.065447882	0.344779047 Hartree
397	BD*(1)C4-H20		0.008406227	0.378588018 Hartree
398	BD*(1)C4-H21		0.010647781	0.350903963 Hartree
399	BD*(1)C5-O6		0.013029107	0.599463789 Hartree
400	BD*(2)C5-O6		0.306939482	0.001286405 Hartree
401	BD*(1)C5-N7		0.072495979	0.462729956 Hartree
402	BD*(1)N7-C8		0.032503680	0.411885546 Hartree
403	BD*(1)N7-H19		0.036524210	0.403180188 Hartree
404	BD*(1)C8-C9		0.023495395	0.562854842 Hartree
405	BD*(2)C8-C9		0.379815610	0.030543700 Hartree
406	BD*(1)C8-C13		0.021094929	0.556673600 Hartree
407	BD*(1)C9-C10		0.015413316	0.582526966 Hartree
408	BD*(1)C9-H18		0.014731340	0.465554370 Hartree
409	BD*(1)C10-C11		0.016359292	0.580456403 Hartree
410	BD*(2)C10-C11		0.339176651	0.034856645 Hartree
411	BD*(1)C10-H17		0.013805842	0.440796630 Hartree
412	BD*(1)C11-C12		0.016291664	0.575916708 Hartree
413	BD*(1)C11-H16		0.014121621	0.439541208 Hartree
414	BD*(1)C12-C13		0.014086374	0.579147664 Hartree
415	BD*(2)C12-C13		0.336271148	0.029995140 Hartree
416	BD*(1)C12-H15		0.013659806	0.436245513 Hartree
417	BD*(1)C13-H14		0.013591234	0.425121173 Hartree

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THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY

WebMO Job Summary

402002: C10H11O2N, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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