WebMO Job Summary

495807: C14H15O5N3 Biginelli product A Conformer 1, Natural Bond Orbitals - Gaussian

Raw Output

Save Notes

Calculated Quantities

Expand all

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C14H15N3O5
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1082.84000825 Hartree
Dipole Moment	6.2706 Debye
Server	batch (508836)
CPU time	845.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.3670633	0.01224391375
b	0.1902756	0.00634691084
c	0.1557165	0.00519414334

Molecular Orbitals

Display Range		- / 360
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19549 Hartree
2	-	2	-19.17783 Hartree
3	-	2	-19.17777 Hartree
4	-	2	-19.13550 Hartree
5	-	2	-19.12188 Hartree
6	-	2	-14.56884 Hartree
7	-	2	-14.39298 Hartree
8	-	2	-14.37355 Hartree
9	-	2	-10.32821 Hartree
10	-	2	-10.32064 Hartree
11	-	2	-10.27543 Hartree
12	-	2	-10.25702 Hartree
13	-	2	-10.25117 Hartree
14	-	2	-10.25113 Hartree
15	-	2	-10.21924 Hartree
16	-	2	-10.21708 Hartree
17	-	2	-10.21692 Hartree
18	-	2	-10.21310 Hartree
19	-	2	-10.21243 Hartree
20	-	2	-10.21227 Hartree
21	-	2	-10.21009 Hartree
22	-	2	-10.19534 Hartree
23	-	2	-1.22072 Hartree
24	-	2	-1.10377 Hartree
25	-	2	-1.06303 Hartree
26	-	2	-1.04775 Hartree
27	-	2	-1.01351 Hartree
28	-	2	-0.97379 Hartree
29	-	2	-0.93344 Hartree
30	-	2	-0.88810 Hartree
31	-	2	-0.82764 Hartree
32	-	2	-0.80520 Hartree
33	-	2	-0.78278 Hartree
34	-	2	-0.77638 Hartree
35	-	2	-0.74993 Hartree
36	-	2	-0.70530 Hartree
37	-	2	-0.69420 Hartree
38	-	2	-0.66751 Hartree
39	-	2	-0.64717 Hartree
40	-	2	-0.62331 Hartree
41	-	2	-0.61019 Hartree
42	-	2	-0.59018 Hartree
43	-	2	-0.56292 Hartree
44	-	2	-0.55821 Hartree
45	-	2	-0.54970 Hartree
46	-	2	-0.52821 Hartree
47	-	2	-0.51607 Hartree
48	-	2	-0.50728 Hartree
49	-	2	-0.50246 Hartree
50	-	2	-0.49942 Hartree
51	-	2	-0.49081 Hartree
52	-	2	-0.48100 Hartree
53	-	2	-0.47510 Hartree
54	-	2	-0.46637 Hartree
55	-	2	-0.46299 Hartree
56	-	2	-0.45263 Hartree
57	-	2	-0.44303 Hartree
58	-	2	-0.43213 Hartree
59	-	2	-0.42936 Hartree
60	-	2	-0.42109 Hartree
61	-	2	-0.41673 Hartree
62	-	2	-0.40965 Hartree
63	-	2	-0.40327 Hartree
64	-	2	-0.39619 Hartree
65	-	2	-0.38499 Hartree
66	-	2	-0.37808 Hartree
67	-	2	-0.37043 Hartree
68	-	2	-0.36923 Hartree
69	-	2	-0.35434 Hartree
70	-	2	-0.34236 Hartree
71	-	2	-0.30675 Hartree
72	-	2	-0.30569 Hartree
73	-	2	-0.30440 Hartree
74	-	2	-0.28784 Hartree
75	-	2	-0.28445 Hartree
76	-	2	-0.28052 Hartree
77	-	2	-0.27537 Hartree
78	-	2	-0.27449 Hartree
79	-	2	-0.25868 Hartree
80	-	2	-0.23504 Hartree
81	-	0	-0.08545 Hartree
82	-	0	-0.05041 Hartree
83	-	0	-0.02333 Hartree
84	-	0	0.00533 Hartree
85	-	0	0.04954 Hartree
86	-	0	0.06213 Hartree
87	-	0	0.07425 Hartree
88	-	0	0.08503 Hartree
89	-	0	0.08865 Hartree
90	-	0	0.09445 Hartree
91	-	0	0.11368 Hartree
92	-	0	0.11901 Hartree
93	-	0	0.12878 Hartree
94	-	0	0.12926 Hartree
95	-	0	0.13384 Hartree
96	-	0	0.14166 Hartree
97	-	0	0.15070 Hartree
98	-	0	0.15341 Hartree
99	-	0	0.16009 Hartree
100	-	0	0.16469 Hartree
101	-	0	0.17311 Hartree
102	-	0	0.17656 Hartree
103	-	0	0.18906 Hartree
104	-	0	0.19234 Hartree
105	-	0	0.20307 Hartree
106	-	0	0.21413 Hartree
107	-	0	0.22085 Hartree
108	-	0	0.22777 Hartree
109	-	0	0.24042 Hartree
110	-	0	0.24582 Hartree
111	-	0	0.26734 Hartree
112	-	0	0.27354 Hartree
113	-	0	0.28096 Hartree
114	-	0	0.29073 Hartree
115	-	0	0.30224 Hartree
116	-	0	0.31004 Hartree
117	-	0	0.32457 Hartree
118	-	0	0.34641 Hartree
119	-	0	0.34701 Hartree
120	-	0	0.39027 Hartree
121	-	0	0.40140 Hartree
122	-	0	0.43478 Hartree
123	-	0	0.44618 Hartree
124	-	0	0.45321 Hartree
125	-	0	0.47191 Hartree
126	-	0	0.48634 Hartree
127	-	0	0.49767 Hartree
128	-	0	0.50680 Hartree
129	-	0	0.51460 Hartree
130	-	0	0.51960 Hartree
131	-	0	0.52077 Hartree
132	-	0	0.52990 Hartree
133	-	0	0.53142 Hartree
134	-	0	0.54294 Hartree
135	-	0	0.54512 Hartree
136	-	0	0.55023 Hartree
137	-	0	0.55347 Hartree
138	-	0	0.56595 Hartree
139	-	0	0.57356 Hartree
140	-	0	0.58080 Hartree
141	-	0	0.58713 Hartree
142	-	0	0.58761 Hartree
143	-	0	0.59037 Hartree
144	-	0	0.60524 Hartree
145	-	0	0.62173 Hartree
146	-	0	0.62519 Hartree
147	-	0	0.63101 Hartree
148	-	0	0.64000 Hartree
149	-	0	0.65373 Hartree
150	-	0	0.65952 Hartree
151	-	0	0.66325 Hartree
152	-	0	0.67097 Hartree
153	-	0	0.68146 Hartree
154	-	0	0.70004 Hartree
155	-	0	0.71058 Hartree
156	-	0	0.71423 Hartree
157	-	0	0.71705 Hartree
158	-	0	0.73932 Hartree
159	-	0	0.74476 Hartree
160	-	0	0.75730 Hartree
161	-	0	0.76995 Hartree
162	-	0	0.77275 Hartree
163	-	0	0.78357 Hartree
164	-	0	0.80204 Hartree
165	-	0	0.80846 Hartree
166	-	0	0.81554 Hartree
167	-	0	0.82311 Hartree
168	-	0	0.83024 Hartree
169	-	0	0.83373 Hartree
170	-	0	0.84010 Hartree
171	-	0	0.84513 Hartree
172	-	0	0.85177 Hartree
173	-	0	0.85751 Hartree
174	-	0	0.86720 Hartree
175	-	0	0.87033 Hartree
176	-	0	0.87171 Hartree
177	-	0	0.87991 Hartree
178	-	0	0.89465 Hartree
179	-	0	0.90566 Hartree
180	-	0	0.90870 Hartree
181	-	0	0.91787 Hartree
182	-	0	0.93101 Hartree
183	-	0	0.93448 Hartree
184	-	0	0.93944 Hartree
185	-	0	0.94661 Hartree
186	-	0	0.95307 Hartree
187	-	0	0.96907 Hartree
188	-	0	0.97527 Hartree
189	-	0	0.98041 Hartree
190	-	0	0.98677 Hartree
191	-	0	0.99776 Hartree
192	-	0	1.00627 Hartree
193	-	0	1.01112 Hartree
194	-	0	1.02035 Hartree
195	-	0	1.02640 Hartree
196	-	0	1.05583 Hartree
197	-	0	1.05966 Hartree
198	-	0	1.07894 Hartree
199	-	0	1.09081 Hartree
200	-	0	1.09756 Hartree
201	-	0	1.11498 Hartree
202	-	0	1.13526 Hartree
203	-	0	1.14873 Hartree
204	-	0	1.15839 Hartree
205	-	0	1.17822 Hartree
206	-	0	1.19938 Hartree
207	-	0	1.21416 Hartree
208	-	0	1.22742 Hartree
209	-	0	1.24475 Hartree
210	-	0	1.26837 Hartree
211	-	0	1.28096 Hartree
212	-	0	1.28503 Hartree
213	-	0	1.29291 Hartree
214	-	0	1.30784 Hartree
215	-	0	1.32362 Hartree
216	-	0	1.33512 Hartree
217	-	0	1.35968 Hartree
218	-	0	1.36578 Hartree
219	-	0	1.37892 Hartree
220	-	0	1.38411 Hartree
221	-	0	1.40393 Hartree
222	-	0	1.41318 Hartree
223	-	0	1.43104 Hartree
224	-	0	1.44024 Hartree
225	-	0	1.44591 Hartree
226	-	0	1.46744 Hartree
227	-	0	1.47279 Hartree
228	-	0	1.47475 Hartree
229	-	0	1.48108 Hartree
230	-	0	1.48555 Hartree
231	-	0	1.50038 Hartree
232	-	0	1.52253 Hartree
233	-	0	1.54780 Hartree
234	-	0	1.56551 Hartree
235	-	0	1.59735 Hartree
236	-	0	1.62399 Hartree
237	-	0	1.64139 Hartree
238	-	0	1.68216 Hartree
239	-	0	1.69142 Hartree
240	-	0	1.69374 Hartree
241	-	0	1.71546 Hartree
242	-	0	1.72972 Hartree
243	-	0	1.74111 Hartree
244	-	0	1.74552 Hartree
245	-	0	1.75630 Hartree
246	-	0	1.77209 Hartree
247	-	0	1.78405 Hartree
248	-	0	1.78594 Hartree
249	-	0	1.79536 Hartree
250	-	0	1.79983 Hartree
251	-	0	1.80883 Hartree
252	-	0	1.81236 Hartree
253	-	0	1.82712 Hartree
254	-	0	1.84454 Hartree
255	-	0	1.85073 Hartree
256	-	0	1.86018 Hartree
257	-	0	1.87828 Hartree
258	-	0	1.88466 Hartree
259	-	0	1.88723 Hartree
260	-	0	1.89759 Hartree
261	-	0	1.90622 Hartree
262	-	0	1.92046 Hartree
263	-	0	1.92476 Hartree
264	-	0	1.93458 Hartree
265	-	0	1.95013 Hartree
266	-	0	1.95336 Hartree
267	-	0	1.97650 Hartree
268	-	0	1.99517 Hartree
269	-	0	2.00154 Hartree
270	-	0	2.02167 Hartree
271	-	0	2.02926 Hartree
272	-	0	2.05065 Hartree
273	-	0	2.05668 Hartree
274	-	0	2.06850 Hartree
275	-	0	2.08539 Hartree
276	-	0	2.10280 Hartree
277	-	0	2.12343 Hartree
278	-	0	2.12741 Hartree
279	-	0	2.12851 Hartree
280	-	0	2.13594 Hartree
281	-	0	2.14418 Hartree
282	-	0	2.14750 Hartree
283	-	0	2.16841 Hartree
284	-	0	2.18122 Hartree
285	-	0	2.18247 Hartree
286	-	0	2.19101 Hartree
287	-	0	2.21194 Hartree
288	-	0	2.23408 Hartree
289	-	0	2.25115 Hartree
290	-	0	2.27099 Hartree
291	-	0	2.27489 Hartree
292	-	0	2.28217 Hartree
293	-	0	2.28984 Hartree
294	-	0	2.30844 Hartree
295	-	0	2.32142 Hartree
296	-	0	2.34007 Hartree
297	-	0	2.35598 Hartree
298	-	0	2.35997 Hartree
299	-	0	2.37848 Hartree
300	-	0	2.40793 Hartree
301	-	0	2.43584 Hartree
302	-	0	2.44619 Hartree
303	-	0	2.49729 Hartree
304	-	0	2.51592 Hartree
305	-	0	2.52310 Hartree
306	-	0	2.54348 Hartree
307	-	0	2.56938 Hartree
308	-	0	2.59451 Hartree
309	-	0	2.59796 Hartree
310	-	0	2.62146 Hartree
311	-	0	2.62834 Hartree
312	-	0	2.63308 Hartree
313	-	0	2.64698 Hartree
314	-	0	2.65984 Hartree
315	-	0	2.67854 Hartree
316	-	0	2.68616 Hartree
317	-	0	2.70614 Hartree
318	-	0	2.71374 Hartree
319	-	0	2.72255 Hartree
320	-	0	2.72957 Hartree
321	-	0	2.77014 Hartree
322	-	0	2.78704 Hartree
323	-	0	2.80873 Hartree
324	-	0	2.84443 Hartree
325	-	0	2.86523 Hartree
326	-	0	2.89103 Hartree
327	-	0	2.90017 Hartree
328	-	0	2.92865 Hartree
329	-	0	2.96440 Hartree
330	-	0	2.98330 Hartree
331	-	0	2.99954 Hartree
332	-	0	3.06795 Hartree
333	-	0	3.12005 Hartree
334	-	0	3.14903 Hartree
335	-	0	3.18280 Hartree
336	-	0	3.22390 Hartree
337	-	0	3.33468 Hartree
338	-	0	3.40996 Hartree
339	-	0	3.72929 Hartree
340	-	0	3.90104 Hartree
341	-	0	3.93865 Hartree
342	-	0	3.98368 Hartree
343	-	0	3.98755 Hartree
344	-	0	4.02275 Hartree
345	-	0	4.07727 Hartree
346	-	0	4.08253 Hartree
347	-	0	4.12195 Hartree
348	-	0	4.14060 Hartree
349	-	0	4.17247 Hartree
350	-	0	4.18192 Hartree
351	-	0	4.24715 Hartree
352	-	0	4.32312 Hartree
353	-	0	4.37367 Hartree
354	-	0	4.38877 Hartree
355	-	0	4.41657 Hartree
356	-	0	4.51173 Hartree
357	-	0	4.55452 Hartree
358	-	0	4.61481 Hartree
359	-	0	4.68993 Hartree
360	-	0	4.74179 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.07202
2	N	-0.66807
3	C	0.82506
4	N	-0.64585
5	C	0.27143
6	C	-0.23093
7	C	0.80481
8	O	-0.63178
9	O	-0.56703
10	C	-0.11279
11	C	-0.70022
12	H	0.24177
13	H	0.23526
14	H	0.23555
15	H	0.22682
16	H	0.22654
17	C	-0.70627
18	H	0.27153
19	H	0.26833
20	H	0.23365
21	H	0.43941
22	O	-0.62798
23	H	0.43506
24	C	-0.04794
25	C	-0.19073
26	C	-0.22479
27	C	-0.21264
28	C	0.05857
29	C	-0.20489
30	H	0.27085
31	N	0.51393
32	O	-0.38452
33	O	-0.38403
34	H	0.27063
35	H	0.24779
36	H	0.25950
37	H	0.27601

Natural Atomic Orbitals

Display Range		- / 360
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999099934	-10.119537653 Hartree
2	C1 Val(2S)	0.936709385	-0.216827571 Hartree
3	C1 Ryd(3S)	0.001297247	1.535623808 Hartree
4	C1 Ryd(4S)	0.000034810	4.398543611 Hartree
5	C1 Val(2p)	1.040208848	-0.101175082 Hartree
6	C1 Ryd(3p)	0.002000507	0.712215809 Hartree
7	C1 Val(2p)	0.885103522	-0.084861215 Hartree
8	C1 Ryd(3p)	0.006717307	0.872612479 Hartree
9	C1 Val(2p)	1.188997371	-0.120079053 Hartree
10	C1 Ryd(3p)	0.006625720	0.885495682 Hartree
11	C1 Ryd(3d)	0.001321633	2.272548080 Hartree
12	C1 Ryd(3d)	0.000870415	2.273029610 Hartree
13	C1 Ryd(3d)	0.000832751	2.070854480 Hartree
14	C1 Ryd(3d)	0.001171194	2.224780104 Hartree
15	C1 Ryd(3d)	0.001029754	2.161561823 Hartree
16	N2 Cor(1S)	1.999370267	-14.209992780 Hartree
17	N2 Val(2S)	1.266968656	-0.544198857 Hartree
18	N2 Ryd(3S)	0.001281655	1.480573775 Hartree
19	N2 Ryd(4S)	0.000038013	3.874406747 Hartree
20	N2 Val(2p)	1.624459488	-0.255220997 Hartree
21	N2 Ryd(3p)	0.003599489	1.064629779 Hartree
22	N2 Val(2p)	1.308063740	-0.238957844 Hartree
23	N2 Ryd(3p)	0.001423383	1.120200309 Hartree
24	N2 Val(2p)	1.457771915	-0.253776588 Hartree
25	N2 Ryd(3p)	0.002133694	1.068638091 Hartree
26	N2 Ryd(3d)	0.000393422	2.093084932 Hartree
27	N2 Ryd(3d)	0.001014962	2.164759882 Hartree
28	N2 Ryd(3d)	0.000644342	2.391437912 Hartree
29	N2 Ryd(3d)	0.000610968	2.310596659 Hartree
30	N2 Ryd(3d)	0.000296426	2.077603613 Hartree
31	C3 Cor(1S)	1.999409168	-10.204535133 Hartree
32	C3 Val(2S)	0.708652549	-0.111184357 Hartree
33	C3 Ryd(3S)	0.003204713	1.704504316 Hartree
34	C3 Ryd(4S)	0.000379611	2.797998196 Hartree
35	C3 Val(2p)	0.815115264	-0.083988779 Hartree
36	C3 Ryd(3p)	0.005787374	0.639482786 Hartree
37	C3 Val(2p)	0.790436709	-0.013415921 Hartree
38	C3 Ryd(3p)	0.014916208	0.752749779 Hartree
39	C3 Val(2p)	0.818617397	-0.039241073 Hartree
40	C3 Ryd(3p)	0.008412349	0.649532179 Hartree
41	C3 Ryd(3d)	0.001752532	2.459298313 Hartree
42	C3 Ryd(3d)	0.001742200	2.260581972 Hartree
43	C3 Ryd(3d)	0.002792490	2.499313067 Hartree
44	C3 Ryd(3d)	0.002235728	2.414071075 Hartree
45	C3 Ryd(3d)	0.001485712	2.218513905 Hartree
46	N4 Cor(1S)	1.999301993	-14.224338420 Hartree
47	N4 Val(2S)	1.265115867	-0.555409029 Hartree
48	N4 Ryd(3S)	0.001046376	1.507534045 Hartree
49	N4 Ryd(4S)	0.000023074	3.939456294 Hartree
50	N4 Val(2p)	1.502631676	-0.271018533 Hartree
51	N4 Ryd(3p)	0.001880445	0.977700977 Hartree
52	N4 Val(2p)	1.423280309	-0.264343391 Hartree
53	N4 Ryd(3p)	0.002213455	1.225085767 Hartree
54	N4 Val(2p)	1.445570149	-0.271114591 Hartree
55	N4 Ryd(3p)	0.002024709	1.160384735 Hartree
56	N4 Ryd(3d)	0.000458266	2.332364363 Hartree
57	N4 Ryd(3d)	0.000588719	2.231665893 Hartree
58	N4 Ryd(3d)	0.000714840	2.233826113 Hartree
59	N4 Ryd(3d)	0.000617543	2.062670735 Hartree
60	N4 Ryd(3d)	0.000380494	2.104316789 Hartree
61	C5 Cor(1S)	1.998962933	-10.129468155 Hartree
62	C5 Val(2S)	0.842792826	-0.163417075 Hartree
63	C5 Ryd(3S)	0.000823570	0.953705081 Hartree
64	C5 Ryd(4S)	0.000127164	4.070333051 Hartree
65	C5 Val(2p)	0.915145923	-0.090142002 Hartree
66	C5 Ryd(3p)	0.003917690	0.878827163 Hartree
67	C5 Val(2p)	0.932784780	-0.067309670 Hartree
68	C5 Ryd(3p)	0.003735900	0.752313478 Hartree
69	C5 Val(2p)	1.020983137	-0.101625312 Hartree
70	C5 Ryd(3p)	0.004446669	0.931810082 Hartree
71	C5 Ryd(3d)	0.001166153	2.233975742 Hartree
72	C5 Ryd(3d)	0.000617118	2.251227942 Hartree
73	C5 Ryd(3d)	0.000819618	2.291906506 Hartree
74	C5 Ryd(3d)	0.001258208	2.119186861 Hartree
75	C5 Ryd(3d)	0.000988729	2.063558365 Hartree
76	C6 Cor(1S)	1.998783499	-10.062788455 Hartree
77	C6 Val(2S)	0.888378433	-0.166263786 Hartree
78	C6 Ryd(3S)	0.001394012	1.127517669 Hartree
79	C6 Ryd(4S)	0.000044784	4.263886463 Hartree
80	C6 Val(2p)	1.095387059	-0.097390876 Hartree
81	C6 Ryd(3p)	0.004354582	1.040145226 Hartree
82	C6 Val(2p)	1.121528180	-0.095440218 Hartree
83	C6 Ryd(3p)	0.003576645	1.125907309 Hartree
84	C6 Val(2p)	1.110617315	-0.092215513 Hartree
85	C6 Ryd(3p)	0.004227560	0.983059854 Hartree
86	C6 Ryd(3d)	0.000706628	2.336991001 Hartree
87	C6 Ryd(3d)	0.000447486	2.222041951 Hartree
88	C6 Ryd(3d)	0.000416394	2.364692754 Hartree
89	C6 Ryd(3d)	0.000371564	2.168932568 Hartree
90	C6 Ryd(3d)	0.000700536	2.111139014 Hartree
91	C7 Cor(1S)	1.999282341	-10.198903013 Hartree
92	C7 Val(2S)	0.758451162	-0.143003751 Hartree
93	C7 Ryd(3S)	0.003373978	1.619471641 Hartree
94	C7 Ryd(4S)	0.000320208	2.931041947 Hartree
95	C7 Val(2p)	0.800594938	-0.059473594 Hartree
96	C7 Ryd(3p)	0.005157610	0.824562674 Hartree
97	C7 Val(2p)	0.860336572	-0.048205509 Hartree
98	C7 Ryd(3p)	0.010191888	0.834186980 Hartree
99	C7 Val(2p)	0.734385568	-0.040693685 Hartree
100	C7 Ryd(3p)	0.013123030	0.777296644 Hartree
101	C7 Ryd(3d)	0.001664088	2.444201061 Hartree
102	C7 Ryd(3d)	0.002470295	2.409561999 Hartree
103	C7 Ryd(3d)	0.001309211	2.449884619 Hartree
104	C7 Ryd(3d)	0.001894176	2.211421326 Hartree
105	C7 Ryd(3d)	0.002634050	2.347736941 Hartree
106	O8 Cor(1S)	1.999785319	-18.873385770 Hartree
107	O8 Val(2S)	1.702642631	-0.889002695 Hartree
108	O8 Ryd(3S)	0.000429964	2.186665783 Hartree
109	O8 Ryd(4S)	0.000131229	3.419559595 Hartree
110	O8 Val(2p)	1.714327389	-0.253296673 Hartree
111	O8 Ryd(3p)	0.001276414	1.213283701 Hartree
112	O8 Val(2p)	1.618101216	-0.275886360 Hartree
113	O8 Ryd(3p)	0.000563984	1.318534149 Hartree
114	O8 Val(2p)	1.578654499	-0.276801642 Hartree
115	O8 Ryd(3p)	0.000771579	1.270608993 Hartree
116	O8 Ryd(3d)	0.002358753	1.932050062 Hartree
117	O8 Ryd(3d)	0.002328717	1.943939063 Hartree
118	O8 Ryd(3d)	0.004260516	2.357741641 Hartree
119	O8 Ryd(3d)	0.002300690	1.984227678 Hartree
120	O8 Ryd(3d)	0.003847068	1.944299638 Hartree
121	O9 Cor(1S)	1.999736982	-18.986376806 Hartree
122	O9 Val(2S)	1.621547109	-0.892751152 Hartree
123	O9 Ryd(3S)	0.001532917	2.039263296 Hartree
124	O9 Ryd(4S)	0.000143699	3.601462317 Hartree
125	O9 Val(2p)	1.545459689	-0.323154265 Hartree
126	O9 Ryd(3p)	0.001288725	1.310449897 Hartree
127	O9 Val(2p)	1.662431794	-0.328330418 Hartree
128	O9 Ryd(3p)	0.001552257	1.367258737 Hartree
129	O9 Val(2p)	1.726276987	-0.336318251 Hartree
130	O9 Ryd(3p)	0.001929321	1.245948207 Hartree
131	O9 Ryd(3d)	0.000941965	2.327020858 Hartree
132	O9 Ryd(3d)	0.000904273	2.501454947 Hartree
133	O9 Ryd(3d)	0.001150939	2.062231622 Hartree
134	O9 Ryd(3d)	0.000679022	2.157007071 Hartree
135	O9 Ryd(3d)	0.001455564	2.106510969 Hartree
136	C10 Cor(1S)	1.999271542	-10.133922493 Hartree
137	C10 Val(2S)	1.038175211	-0.265882557 Hartree
138	C10 Ryd(3S)	0.002526282	1.240950674 Hartree
139	C10 Ryd(4S)	0.000040015	4.241517701 Hartree
140	C10 Val(2p)	0.977948403	-0.087404394 Hartree
141	C10 Ryd(3p)	0.002693056	0.710735757 Hartree
142	C10 Val(2p)	0.919238676	-0.081643548 Hartree
143	C10 Ryd(3p)	0.002058667	0.613275800 Hartree
144	C10 Val(2p)	1.161753892	-0.098601304 Hartree
145	C10 Ryd(3p)	0.002824450	0.687299209 Hartree
146	C10 Ryd(3d)	0.002023343	2.227098364 Hartree
147	C10 Ryd(3d)	0.001106769	2.235609153 Hartree
148	C10 Ryd(3d)	0.000590853	1.922718721 Hartree
149	C10 Ryd(3d)	0.001114577	1.984242494 Hartree
150	C10 Ryd(3d)	0.001423103	2.142884732 Hartree
151	C11 Cor(1S)	1.999445795	-10.066887625 Hartree
152	C11 Val(2S)	1.112065251	-0.279361443 Hartree
153	C11 Ryd(3S)	0.000449795	1.228871144 Hartree
154	C11 Ryd(4S)	0.000011700	4.218591390 Hartree
155	C11 Val(2p)	1.172301492	-0.096124436 Hartree
156	C11 Ryd(3p)	0.001479251	0.586255273 Hartree
157	C11 Val(2p)	1.247739941	-0.098349482 Hartree
158	C11 Ryd(3p)	0.001684105	0.639610682 Hartree
159	C11 Val(2p)	1.160779583	-0.094719528 Hartree
160	C11 Ryd(3p)	0.001081445	0.564110905 Hartree
161	C11 Ryd(3d)	0.001090935	2.179396759 Hartree
162	C11 Ryd(3d)	0.000771803	2.197246270 Hartree
163	C11 Ryd(3d)	0.000089459	1.786259442 Hartree
164	C11 Ryd(3d)	0.000277210	1.895280379 Hartree
165	C11 Ryd(3d)	0.000956323	2.113441568 Hartree
166	H12 Val(1S)	0.757548982	0.070217370 Hartree
167	H12 Ryd(2S)	0.000684912	0.633017801 Hartree
168	H13 Val(1S)	0.763437802	0.073357201 Hartree
169	H13 Ryd(2S)	0.001306958	0.638591878 Hartree
170	H14 Val(1S)	0.763151623	0.073682105 Hartree
171	H14 Ryd(2S)	0.001299147	0.640236573 Hartree
172	H15 Val(1S)	0.771189606	0.074305222 Hartree
173	H15 Ryd(2S)	0.001994002	0.631460480 Hartree
174	H16 Val(1S)	0.771463747	0.074031939 Hartree
175	H16 Ryd(2S)	0.001994193	0.630840335 Hartree
176	C17 Cor(1S)	1.999363562	-10.079894937 Hartree
177	C17 Val(2S)	1.103690685	-0.286394738 Hartree
178	C17 Ryd(3S)	0.000449347	1.318873939 Hartree
179	C17 Ryd(4S)	0.000016415	4.226143958 Hartree
180	C17 Val(2p)	1.185813772	-0.112644372 Hartree
181	C17 Ryd(3p)	0.001218617	0.566237901 Hartree
182	C17 Val(2p)	1.262394806	-0.117585208 Hartree
183	C17 Ryd(3p)	0.002041738	0.689846010 Hartree
184	C17 Val(2p)	1.147059067	-0.107455355 Hartree
185	C17 Ryd(3p)	0.001011745	0.587716906 Hartree
186	C17 Ryd(3d)	0.000246472	1.946719990 Hartree
187	C17 Ryd(3d)	0.000749714	2.160112728 Hartree
188	C17 Ryd(3d)	0.001002900	2.225282737 Hartree
189	C17 Ryd(3d)	0.000907489	2.176615206 Hartree
190	C17 Ryd(3d)	0.000302705	1.862986617 Hartree
191	H18 Val(1S)	0.727596508	0.079858999 Hartree
192	H18 Ryd(2S)	0.000876244	0.666159613 Hartree
193	H19 Val(1S)	0.730797464	0.071015153 Hartree
194	H19 Ryd(2S)	0.000877299	0.647785854 Hartree
195	H20 Val(1S)	0.765461877	0.051487195 Hartree
196	H20 Ryd(2S)	0.000884386	0.645935134 Hartree
197	H21 Val(1S)	0.558127567	0.118733141 Hartree
198	H21 Ryd(2S)	0.002464946	0.601011969 Hartree
199	O22 Cor(1S)	1.999802015	-18.859395927 Hartree
200	O22 Val(2S)	1.699668451	-0.870714308 Hartree
201	O22 Ryd(3S)	0.000504803	2.278773949 Hartree
202	O22 Ryd(4S)	0.000062823	3.444270665 Hartree
203	O22 Val(2p)	1.572493530	-0.245059661 Hartree
204	O22 Ryd(3p)	0.000947052	1.140428888 Hartree
205	O22 Val(2p)	1.577194185	-0.274592771 Hartree
206	O22 Ryd(3p)	0.000531345	1.320124189 Hartree
207	O22 Val(2p)	1.760284884	-0.239288825 Hartree
208	O22 Ryd(3p)	0.001105924	1.166768923 Hartree
209	O22 Ryd(3d)	0.004299934	2.229547456 Hartree
210	O22 Ryd(3d)	0.001111699	1.885405293 Hartree
211	O22 Ryd(3d)	0.003808425	1.989669809 Hartree
212	O22 Ryd(3d)	0.004639117	2.066830679 Hartree
213	O22 Ryd(3d)	0.001528875	2.011116377 Hartree
214	H23 Val(1S)	0.562555819	0.131413978 Hartree
215	H23 Ryd(2S)	0.002382699	0.593511807 Hartree
216	C24 Cor(1S)	1.998993796	-10.068608380 Hartree
217	C24 Val(2S)	0.888628720	-0.162933621 Hartree
218	C24 Ryd(3S)	0.001293124	1.088260997 Hartree
219	C24 Ryd(4S)	0.000056383	4.295529957 Hartree
220	C24 Val(2p)	1.037483681	-0.080054686 Hartree
221	C24 Ryd(3p)	0.004361932	1.033668407 Hartree
222	C24 Val(2p)	1.070924815	-0.075625345 Hartree
223	C24 Ryd(3p)	0.004773513	1.040483727 Hartree
224	C24 Val(2p)	1.034919595	-0.093101490 Hartree
225	C24 Ryd(3p)	0.003586718	0.874316541 Hartree
226	C24 Ryd(3d)	0.000612332	2.237625734 Hartree
227	C24 Ryd(3d)	0.000588691	2.306654030 Hartree
228	C24 Ryd(3d)	0.000519192	2.229246716 Hartree
229	C24 Ryd(3d)	0.000649434	2.281398873 Hartree
230	C24 Ryd(3d)	0.000544776	2.042025041 Hartree
231	C25 Cor(1S)	1.999030332	-10.061428427 Hartree
232	C25 Val(2S)	0.959207403	-0.182230420 Hartree
233	C25 Ryd(3S)	0.000626646	1.220957992 Hartree
234	C25 Ryd(4S)	0.000043155	4.012175204 Hartree
235	C25 Val(2p)	1.095792162	-0.083218004 Hartree
236	C25 Ryd(3p)	0.003481086	0.939260698 Hartree
237	C25 Val(2p)	1.053582279	-0.059580594 Hartree
238	C25 Ryd(3p)	0.003448661	0.732794955 Hartree
239	C25 Val(2p)	1.069804743	-0.099416184 Hartree
240	C25 Ryd(3p)	0.002886212	0.838433634 Hartree
241	C25 Ryd(3d)	0.000553329	2.297076547 Hartree
242	C25 Ryd(3d)	0.000699478	2.165662670 Hartree
243	C25 Ryd(3d)	0.000550192	2.201267546 Hartree
244	C25 Ryd(3d)	0.000616882	2.194278535 Hartree
245	C25 Ryd(3d)	0.000407470	1.972053800 Hartree
246	C26 Cor(1S)	1.999105785	-10.066529067 Hartree
247	C26 Val(2S)	0.962106060	-0.188019851 Hartree
248	C26 Ryd(3S)	0.000624445	1.255154155 Hartree
249	C26 Ryd(4S)	0.000041385	3.939903920 Hartree
250	C26 Val(2p)	1.035830153	-0.074115442 Hartree
251	C26 Ryd(3p)	0.003264885	0.662852904 Hartree
252	C26 Val(2p)	1.167750628	-0.079290837 Hartree
253	C26 Ryd(3p)	0.004666900	1.035415208 Hartree
254	C26 Val(2p)	1.046065541	-0.093196866 Hartree
255	C26 Ryd(3p)	0.002532270	0.720574088 Hartree
256	C26 Ryd(3d)	0.000531645	2.209887010 Hartree
257	C26 Ryd(3d)	0.000432345	2.311613877 Hartree
258	C26 Ryd(3d)	0.000638895	2.090425217 Hartree
259	C26 Ryd(3d)	0.000707952	2.128138382 Hartree
260	C26 Ryd(3d)	0.000489454	1.983884209 Hartree
261	C27 Cor(1S)	1.999010637	-10.066471285 Hartree
262	C27 Val(2S)	0.964688183	-0.188323518 Hartree
263	C27 Ryd(3S)	0.000710440	1.228733578 Hartree
264	C27 Ryd(4S)	0.000046092	3.975010348 Hartree
265	C27 Val(2p)	1.121634409	-0.091958991 Hartree
266	C27 Ryd(3p)	0.003773421	0.937803372 Hartree
267	C27 Val(2p)	1.095846619	-0.074886435 Hartree
268	C27 Ryd(3p)	0.004164210	0.826620442 Hartree
269	C27 Val(2p)	1.017240528	-0.095084501 Hartree
270	C27 Ryd(3p)	0.002767588	0.702883274 Hartree
271	C27 Ryd(3d)	0.000657688	2.196638899 Hartree
272	C27 Ryd(3d)	0.000478072	2.259619185 Hartree
273	C27 Ryd(3d)	0.000493217	2.218232567 Hartree
274	C27 Ryd(3d)	0.000584191	2.154696964 Hartree
275	C27 Ryd(3d)	0.000540400	2.002026748 Hartree
276	C28 Cor(1S)	1.998746609	-10.110648361 Hartree
277	C28 Val(2S)	0.879243856	-0.176118332 Hartree
278	C28 Ryd(3S)	0.001103890	1.019441065 Hartree
279	C28 Ryd(4S)	0.000067856	4.055852837 Hartree
280	C28 Val(2p)	0.982103215	-0.094016682 Hartree
281	C28 Ryd(3p)	0.004758681	0.918011770 Hartree
282	C28 Val(2p)	1.083848802	-0.087261884 Hartree
283	C28 Ryd(3p)	0.007049270	1.034977340 Hartree
284	C28 Val(2p)	0.977638854	-0.108882978 Hartree
285	C28 Ryd(3p)	0.003159526	0.816830758 Hartree
286	C28 Ryd(3d)	0.000748314	2.299684402 Hartree
287	C28 Ryd(3d)	0.001023707	2.267690448 Hartree
288	C28 Ryd(3d)	0.000661706	2.233098404 Hartree
289	C28 Ryd(3d)	0.000786618	2.225837611 Hartree
290	C28 Ryd(3d)	0.000487364	2.020116766 Hartree
291	C29 Cor(1S)	1.998937739	-10.062423014 Hartree
292	C29 Val(2S)	0.951266409	-0.177406859 Hartree
293	C29 Ryd(3S)	0.000750534	1.278372678 Hartree
294	C29 Ryd(4S)	0.000051915	3.997366765 Hartree
295	C29 Val(2p)	1.029500268	-0.080144896 Hartree
296	C29 Ryd(3p)	0.003237348	0.748492532 Hartree
297	C29 Val(2p)	1.178601910	-0.088450031 Hartree
298	C29 Ryd(3p)	0.004290204	1.077962979 Hartree
299	C29 Val(2p)	1.032775234	-0.097823251 Hartree
300	C29 Ryd(3p)	0.002735973	0.783855833 Hartree
301	C29 Ryd(3d)	0.000553391	2.285057717 Hartree
302	C29 Ryd(3d)	0.000388705	2.377827153 Hartree
303	C29 Ryd(3d)	0.000665265	2.142193646 Hartree
304	C29 Ryd(3d)	0.000644502	2.160088730 Hartree
305	C29 Ryd(3d)	0.000494467	2.018901686 Hartree
306	H30 Val(1S)	0.727536404	0.095283964 Hartree
307	H30 Ryd(2S)	0.001612552	0.685958201 Hartree
308	N31 Cor(1S)	1.999546005	-14.422241003 Hartree
309	N31 Val(2S)	1.092155723	-0.531469059 Hartree
310	N31 Ryd(3S)	0.004994276	1.521413385 Hartree
311	N31 Ryd(4S)	0.000492081	3.467816650 Hartree
312	N31 Val(2p)	1.136432733	-0.282355899 Hartree
313	N31 Ryd(3p)	0.009117646	0.916307353 Hartree
314	N31 Val(2p)	1.031020802	-0.260010767 Hartree
315	N31 Ryd(3p)	0.014302231	1.075318157 Hartree
316	N31 Val(2p)	1.175589093	-0.295825029 Hartree
317	N31 Ryd(3p)	0.005629751	0.828622339 Hartree
318	N31 Ryd(3d)	0.003771068	2.339949780 Hartree
319	N31 Ryd(3d)	0.002522844	2.268703757 Hartree
320	N31 Ryd(3d)	0.003683475	2.266107379 Hartree
321	N31 Ryd(3d)	0.004728289	2.265706286 Hartree
322	N31 Ryd(3d)	0.002083743	2.019449386 Hartree
323	O32 Cor(1S)	1.999827079	-18.966912975 Hartree
324	O32 Val(2S)	1.749303031	-0.894150204 Hartree
325	O32 Ryd(3S)	0.002440443	1.547693374 Hartree
326	O32 Ryd(4S)	0.000099947	3.274346274 Hartree
327	O32 Val(2p)	1.424142398	-0.266083045 Hartree
328	O32 Ryd(3p)	0.001090209	1.075449126 Hartree
329	O32 Val(2p)	1.567484708	-0.271202879 Hartree
330	O32 Ryd(3p)	0.001935529	1.076435512 Hartree
331	O32 Val(2p)	1.629262591	-0.276427744 Hartree
332	O32 Ryd(3p)	0.001929298	1.028705752 Hartree
333	O32 Ryd(3d)	0.001316350	2.553922649 Hartree
334	O32 Ryd(3d)	0.001341833	2.174826787 Hartree
335	O32 Ryd(3d)	0.001193787	2.038474232 Hartree
336	O32 Ryd(3d)	0.002334066	2.243127585 Hartree
337	O32 Ryd(3d)	0.000814701	2.053740821 Hartree
338	O33 Cor(1S)	1.999826797	-18.966929136 Hartree
339	O33 Val(2S)	1.749208041	-0.894087907 Hartree
340	O33 Ryd(3S)	0.002439653	1.557477449 Hartree
341	O33 Ryd(4S)	0.000104253	3.277994878 Hartree
342	O33 Val(2p)	1.746136182	-0.280353773 Hartree
343	O33 Ryd(3p)	0.002299101	1.055779785 Hartree
344	O33 Val(2p)	1.321096233	-0.260148313 Hartree
345	O33 Ryd(3p)	0.001029941	1.098813882 Hartree
346	O33 Val(2p)	1.553239736	-0.273107780 Hartree
347	O33 Ryd(3p)	0.001643681	1.040261398 Hartree
348	O33 Ryd(3d)	0.001845220	2.218545327 Hartree
349	O33 Ryd(3d)	0.000572357	1.942416800 Hartree
350	O33 Ryd(3d)	0.001760644	2.486074279 Hartree
351	O33 Ryd(3d)	0.001395237	2.398663151 Hartree
352	O33 Ryd(3d)	0.001433393	2.028250198 Hartree
353	H34 Val(1S)	0.728015722	0.097340781 Hartree
354	H34 Ryd(2S)	0.001353917	0.582130145 Hartree
355	H35 Val(1S)	0.751452575	0.085130339 Hartree
356	H35 Ryd(2S)	0.000761041	0.550674451 Hartree
357	H36 Val(1S)	0.739276416	0.098051965 Hartree
358	H36 Ryd(2S)	0.001223233	0.611090564 Hartree
359	H37 Val(1S)	0.721671442	0.089995702 Hartree
360	H37 Ryd(2S)	0.002322636	0.653586879 Hartree

Natural Hybrid Orbitals

Display Range		- / 360
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(N2) 1s(21.77%)p3.59(78.10%)d0.01(0.13%)	0.783813039	-0.086873577 Hartree
2	BD(1)N2(C1) 2s(35.33%)p1.83(64.63%)d0.00(0.03%)	1.227667775	-0.329218717 Hartree
3	BD(1)C1(C6) 1s(26.71%)p2.74(73.24%)d0.00(0.05%)	1.000901548	-0.127329978 Hartree
4	BD(1)C6(C1) 6s(30.06%)p2.33(69.91%)d0.00(0.03%)	0.984251355	-0.112331417 Hartree
5	BD(1)C1(C24) 1s(27.37%)p2.65(72.58%)d0.00(0.05%)	1.000272870	-0.123977129 Hartree
6	BD(1)C24(C1) 24s(31.17%)p2.21(68.80%)d0.00(0.03%)	1.017240839	-0.125865329 Hartree
7	BD(1)C1(H37) 1s(24.11%)p3.15(75.83%)d0.00(0.06%)	1.271999959	-0.164407854 Hartree
8	BD(1)H37(C1) 37s(100.00%)	0.721647485	0.093353548 Hartree
9	BD(1)N2(C3) 2s(35.57%)p1.81(64.40%)d0.00(0.04%)	1.262821962	-0.338297003 Hartree
10	BD(1)C3(N2) 3s(33.77%)p1.96(66.11%)d0.00(0.12%)	0.800372698	-0.040469995 Hartree
11	BD(1)N2(H23) 2s(26.98%)p2.71(72.98%)d0.00(0.05%)	1.432940831	-0.348016963 Hartree
12	BD(1)H23(N2) 23s(100.00%)	0.562530679	0.135817064 Hartree
13	BD(1)C3(N4) 3s(30.92%)p2.23(68.95%)d0.00(0.13%)	0.785270604	-0.055867772 Hartree
14	BD(1)N4(C3) 4s(33.84%)p1.95(66.12%)d0.00(0.03%)	1.290004201	-0.358920038 Hartree
15	BD(1)C3(O22) 3s(33.28%)p2.00(66.63%)d0.00(0.09%)	0.722817967	0.003920860 Hartree
16	BD(1)O22(C3) 22s(37.98%)p1.62(61.67%)d0.01(0.36%)	1.302558128	-0.461142393 Hartree
17	BD(2)C3(O22) 3s(1.83%)p53.43(97.97%)d0.11(0.20%)	0.827377320	-0.118563848 Hartree
18	BD(2)O22(C3) 22s(2.16%)p45.08(97.51%)d0.15(0.32%)	1.504052340	-0.246081585 Hartree
19	BD(1)N4(C5) 4s(37.62%)p1.66(62.34%)d0.00(0.03%)	1.231877929	-0.343069587 Hartree
20	BD(1)C5(N4) 5s(26.95%)p2.71(72.94%)d0.00(0.12%)	0.781000582	-0.055124245 Hartree
21	BD(1)N4(H21) 4s(27.39%)p2.65(72.56%)d0.00(0.04%)	1.440369539	-0.370355946 Hartree
22	BD(1)H21(N4) 21s(100.00%)	0.558098400	0.123438738 Hartree
23	BD(1)C5(C6) 5s(39.44%)p1.53(60.53%)d0.00(0.04%)	1.002222869	-0.074002149 Hartree
24	BD(1)C6(C5) 6s(37.48%)p1.67(62.48%)d0.00(0.04%)	0.997071213	-0.068563148 Hartree
25	BD(2)C5(C6) 5s(0.01%)p1.00(99.91%)d0.00(0.08%)	0.901850072	-0.133373078 Hartree
26	BD(2)C6(C5) 6s(0.01%)p1.00(99.96%)d0.00(0.04%)	1.177640233	-0.126210122 Hartree
27	BD(1)C5(C17) 5s(33.56%)p1.98(66.41%)d0.00(0.03%)	1.030039259	-0.149244262 Hartree
28	BD(1)C17(C5) 17s(27.21%)p2.67(72.73%)d0.00(0.05%)	0.966407179	-0.120388149 Hartree
29	BD(1)C6(C7) 6s(32.40%)p2.08(67.55%)d0.00(0.04%)	1.059153411	-0.135935953 Hartree
30	BD(1)C7(C6) 7s(39.38%)p1.54(60.57%)d0.00(0.05%)	0.969152779	-0.096631779 Hartree
31	BD(1)C7(O8) 7s(33.06%)p2.02(66.83%)d0.00(0.11%)	0.698925919	0.012064468 Hartree
32	BD(1)O8(C7) 8s(41.24%)p1.42(58.40%)d0.01(0.36%)	1.315156570	-0.499384829 Hartree
33	BD(2)C7(O8) 7s(0.02%)p99.99(99.79%)d12.42(0.20%)	0.803708434	-0.125827384 Hartree
34	BD(2)O8(C7) 8s(0.02%)p99.99(99.67%)d15.78(0.31%)	1.487119671	-0.247583544 Hartree
35	BD(1)C7(O9) 7s(27.52%)p2.63(72.23%)d0.01(0.25%)	0.687215349	-0.044511448 Hartree
36	BD(1)O9(C7) 9s(32.62%)p2.06(67.31%)d0.00(0.06%)	1.403101353	-0.503152541 Hartree
37	BD(1)O9(C10) 9s(28.46%)p2.51(71.48%)d0.00(0.06%)	1.390784009	-0.476956797 Hartree
38	BD(1)C10(O9) 10s(18.79%)p4.31(80.94%)d0.01(0.27%)	0.628959109	-0.077535215 Hartree
39	BD(1)C10(C11) 10s(29.38%)p2.40(70.57%)d0.00(0.05%)	1.002400926	-0.120103449 Hartree
40	BD(1)C11(C10) 11s(27.79%)p2.60(72.16%)d0.00(0.04%)	0.998396680	-0.119369759 Hartree
41	BD(1)C10(H15) 10s(26.00%)p2.84(73.92%)d0.00(0.07%)	1.236058226	-0.153235171 Hartree
42	BD(1)H15(C10) 15s(100.00%)	0.771173560	0.076957863 Hartree
43	BD(1)C10(H16) 10s(25.98%)p2.85(73.95%)d0.00(0.07%)	1.235677423	-0.153162412 Hartree
44	BD(1)H16(C10) 16s(100.00%)	0.771447718	0.076682076 Hartree
45	BD(1)C11(H12) 11s(23.81%)p3.20(76.13%)d0.00(0.06%)	1.229833089	-0.143047624 Hartree
46	BD(1)H12(C11) 12s(100.00%)	0.757548972	0.070152311 Hartree
47	BD(1)C11(H13) 11s(24.20%)p3.13(75.74%)d0.00(0.06%)	1.234106686	-0.144021139 Hartree
48	BD(1)H13(C11) 13s(100.00%)	0.763436085	0.074232092 Hartree
49	BD(1)C11(H14) 11s(24.21%)p3.13(75.73%)d0.00(0.06%)	1.234382001	-0.144047072 Hartree
50	BD(1)H14(C11) 14s(100.00%)	0.763149923	0.074553200 Hartree
51	BD(1)C17(H18) 17s(24.65%)p3.05(75.30%)d0.00(0.05%)	1.257987122	-0.162554945 Hartree
52	BD(1)H18(C17) 18s(100.00%)	0.727595565	0.080539391 Hartree
53	BD(1)C17(H19) 17s(24.05%)p3.16(75.90%)d0.00(0.06%)	1.250046355	-0.163369428 Hartree
54	BD(1)H19(C17) 19s(100.00%)	0.730796742	0.071602898 Hartree
55	BD(1)C17(H20) 17s(24.08%)p3.15(75.86%)d0.00(0.06%)	1.228466585	-0.159898161 Hartree
56	BD(1)H20(C17) 20s(100.00%)	0.765461533	0.051870157 Hartree
57	BD(1)C24(C25) 24s(34.81%)p1.87(65.15%)d0.00(0.04%)	1.017179931	-0.083139128 Hartree
58	BD(1)C25(C24) 25s(34.86%)p1.87(65.10%)d0.00(0.04%)	0.979910969	-0.061528869 Hartree
59	BD(1)C24(C29) 24s(34.00%)p1.94(65.96%)d0.00(0.04%)	1.001018115	-0.077218456 Hartree
60	BD(1)C29(C24) 29s(35.59%)p1.81(64.37%)d0.00(0.04%)	0.993319023	-0.065896007 Hartree
61	BD(2)C24(C29) 24s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.999040718	-0.117971857 Hartree
62	BD(2)C29(C24) 29s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.954537537	-0.123485272 Hartree
63	BD(1)C25(C26) 25s(35.16%)p1.84(64.80%)d0.00(0.04%)	0.999817709	-0.072272834 Hartree
64	BD(1)C26(C25) 26s(35.19%)p1.84(64.77%)d0.00(0.04%)	0.995155222	-0.069542339 Hartree
65	BD(2)C25(C26) 25s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.947396272	-0.117779905 Hartree
66	BD(2)C26(C25) 26s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.991742774	-0.121790774 Hartree
67	BD(1)C25(H36) 25s(29.94%)p2.34(70.01%)d0.00(0.05%)	1.255174233	-0.155691450 Hartree
68	BD(1)H36(C25) 36s(100.00%)	0.739271143	0.099507662 Hartree
69	BD(1)C26(C27) 26s(34.89%)p1.86(65.07%)d0.00(0.04%)	0.986953660	-0.068815500 Hartree
70	BD(1)C27(C26) 27s(35.55%)p1.81(64.42%)d0.00(0.04%)	1.005016733	-0.073194615 Hartree
71	BD(1)C26(H35) 26s(29.87%)p2.35(70.08%)d0.00(0.05%)	1.242564154	-0.156510007 Hartree
72	BD(1)H35(C26) 35s(100.00%)	0.751450944	0.085922813 Hartree
73	BD(1)C27(C28) 27s(33.53%)p1.98(66.43%)d0.00(0.05%)	0.976432590	-0.070827666 Hartree
74	BD(1)C28(C27) 28s(37.83%)p1.64(62.13%)d0.00(0.03%)	1.022090490	-0.098639874 Hartree
75	BD(2)C27(C28) 27s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.957149596	-0.121978382 Hartree
76	BD(2)C28(C27) 28s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.073952860	-0.141795142 Hartree
77	BD(1)C27(H34) 27s(30.89%)p2.24(69.06%)d0.00(0.05%)	1.264645860	-0.165733757 Hartree
78	BD(1)H34(C27) 34s(100.00%)	0.728009402	0.098951766 Hartree
79	BD(1)C28(C29) 28s(37.89%)p1.64(62.07%)d0.00(0.03%)	1.013639318	-0.091914373 Hartree
80	BD(1)C29(C28) 29s(33.90%)p1.95(66.05%)d0.00(0.05%)	0.982525334	-0.072330049 Hartree
81	BD(1)C28(N31) 28s(24.20%)p3.13(75.66%)d0.01(0.14%)	0.814995293	-0.122372578 Hartree
82	BD(1)N31(C28) 31s(36.30%)p1.75(63.67%)d0.00(0.03%)	1.279180936	-0.406285505 Hartree
83	BD(1)C29(H30) 29s(30.49%)p2.28(69.47%)d0.00(0.05%)	1.264737784	-0.165719290 Hartree
84	BD(1)H30(C29) 30s(100.00%)	0.727526759	0.097320851 Hartree
85	BD(1)N31(O32) 31s(31.79%)p2.14(68.11%)d0.00(0.10%)	0.998466980	-0.319016162 Hartree
86	BD(1)O32(N31) 32s(25.12%)p2.97(74.74%)d0.01(0.14%)	1.053842887	-0.342489379 Hartree
87	BD(1)N31(O33) 31s(31.80%)p2.14(68.09%)d0.00(0.10%)	0.998473639	-0.319034566 Hartree
88	BD(1)O33(N31) 33s(25.13%)p2.97(74.73%)d0.01(0.14%)	1.053984387	-0.342538971 Hartree
89	BD(2)N31(O33) 31s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.167558751	-0.306456531 Hartree
90	BD(2)O33(N31) 33s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.444616557	-0.269162983 Hartree
91	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999100394	-10.119481921 Hartree
92	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999370357	-14.210445462 Hartree
93	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999409439	-10.204932714 Hartree
94	CR(1)N4 s(100.00%)p0.00(0.00%)	1.999301841	-14.224916932 Hartree
95	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998964630	-10.129900268 Hartree
96	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998784190	-10.063137589 Hartree
97	CR(1)C7 s(100.00%)	1.999284174	-10.199101069 Hartree
98	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999784039	-18.874592754 Hartree
99	CR(1)O9 s(100.00%)	1.999736825	-18.986981767 Hartree
100	CR(1)C10 s(100.00%)	1.999269443	-10.133889684 Hartree
101	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999445562	-10.066655293 Hartree
102	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999363342	-10.079747729 Hartree
103	CR(1)O22 s(100.00%)p0.00(0.00%)	1.999800278	-18.860724298 Hartree
104	CR(1)C24 s(100.00%)p0.00(0.00%)	1.998991740	-10.068755847 Hartree
105	CR(1)C25 s(100.00%)p0.00(0.00%)	1.999033875	-10.061835924 Hartree
106	CR(1)C26 s(100.00%)p0.00(0.00%)	1.999109456	-10.066808093 Hartree
107	CR(1)C27 s(100.00%)p0.00(0.00%)	1.999012762	-10.066893922 Hartree
108	CR(1)C28 s(100.00%)	1.998744558	-10.111115934 Hartree
109	CR(1)C29 s(100.00%)p0.00(0.00%)	1.998940037	-10.062869690 Hartree
110	CR(1)N31 s(100.00%)	1.999546777	-14.422212001 Hartree
111	CR(1)O32 s(100.00%)p0.00(0.00%)	1.999825936	-18.967966410 Hartree
112	CR(1)O33 s(100.00%)p0.00(0.00%)	1.999825667	-18.967980683 Hartree
113	LP(1)N2 s(2.04%)p48.13(97.94%)d0.01(0.02%)	1.737294290	-0.269738873 Hartree
114	LP(1)N4 s(1.06%)p93.22(98.93%)d0.01(0.01%)	1.676913235	-0.282278521 Hartree
115	LP(1)O8 s(58.67%)p0.70(41.28%)d0.00(0.05%)	1.975642930	-0.688390422 Hartree
116	LP(2)O8 s(0.02%)p99.99(99.74%)d10.42(0.24%)	1.851114559	-0.259345375 Hartree
117	LP(1)O9 s(38.89%)p1.57(61.05%)d0.00(0.05%)	1.961994528	-0.571555717 Hartree
118	LP(2)O9 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.804619254	-0.324805165 Hartree
119	LP(1)O22 s(59.82%)p0.67(40.14%)d0.00(0.04%)	1.975610146	-0.678026642 Hartree
120	LP(2)O22 s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.843057709	-0.244208737 Hartree
121	LP(1)O32 s(74.85%)p0.34(25.14%)d0.00(0.00%)	1.981293835	-0.793358070 Hartree
122	LP(2)O32 s(0.14%)p99.99(99.76%)d0.69(0.10%)	1.898683629	-0.287683066 Hartree
123	LP(3)O32 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.444934443	-0.270765004 Hartree
124	LP(1)O33 s(74.83%)p0.34(25.16%)d0.00(0.00%)	1.981224071	-0.793097383 Hartree
125	LP(2)O33 s(0.15%)p99.99(99.75%)d0.64(0.10%)	1.898038747	-0.287715739 Hartree
126	RY*(1)C1 s(0.40%)p99.99(96.96%)d6.54(2.64%)	0.008289753	1.161946651 Hartree
127	RY*(2)C1 s(0.10%)p99.99(98.36%)d14.66(1.54%)	0.003405838	0.733279815 Hartree
128	RY*(3)C1 s(9.72%)p2.16(21.00%)d7.13(69.28%)	0.001250143	1.726066707 Hartree
129	RY*(4)C1 s(2.17%)p31.49(68.42%)d13.54(29.41%)	0.001209090	1.181810353 Hartree
130	RY*(5)C1 s(9.73%)p0.63(6.13%)d8.65(84.14%)	0.000824301	1.939805667 Hartree
131	RY*(6)C1 s(69.60%)p0.01(0.44%)d0.43(29.96%)	0.000386671	1.784533498 Hartree
132	RY*(7)C1 s(5.40%)p0.86(4.62%)d16.66(89.98%)	0.000280819	2.047657245 Hartree
133	RY*(8)C1 s(1.38%)p1.13(1.56%)d70.14(97.05%)	0.000215705	2.161706872 Hartree
134	RY*(9)C1 s(25.40%)p0.07(1.83%)d2.87(72.77%)	0.000050782	2.743850597 Hartree
135	RY*(10)C1 s(76.13%)p0.01(0.93%)d0.30(22.95%)	0.000019487	3.906197963 Hartree
136	RY*(1)N2 s(1.07%)p90.09(96.11%)d2.64(2.82%)	0.003638150	0.937484375 Hartree
137	RY*(2)N2 s(15.46%)p4.79(74.07%)d0.68(10.47%)	0.001748093	1.472670950 Hartree
138	RY*(3)N2 s(64.77%)p0.35(22.94%)d0.19(12.29%)	0.001386766	1.452548268 Hartree
139	RY*(4)N2 s(9.97%)p7.56(75.35%)d1.47(14.68%)	0.000688554	1.482921833 Hartree
140	RY*(5)N2 s(0.12%)p19.39(2.24%)d99.99(97.65%)	0.000275141	1.975334570 Hartree
141	RY*(6)N2 s(2.38%)p7.01(16.70%)d33.97(80.92%)	0.000104682	2.127389773 Hartree
142	RY*(7)N2 s(9.41%)p0.61(5.78%)d9.02(84.81%)	0.000054160	2.391663244 Hartree
143	RY*(8)N2 s(41.18%)p0.02(0.77%)d1.41(58.06%)	0.000040970	2.712687250 Hartree
144	RY*(9)N2 s(46.08%)p0.03(1.25%)d1.14(52.67%)	0.000016551	3.022370795 Hartree
145	RY*(10)N2 s(9.66%)p0.50(4.84%)d8.85(85.50%)	0.000022139	2.064430595 Hartree
146	RY*(1)C3 s(9.90%)p8.97(88.79%)d0.13(1.31%)	0.017693678	0.783796288 Hartree
147	RY*(2)C3 s(0.48%)p99.99(78.53%)d43.38(20.98%)	0.011708924	1.106282649 Hartree
148	RY*(3)C3 s(0.20%)p57.33(11.72%)d99.99(88.07%)	0.004428576	2.043583184 Hartree
149	RY*(4)C3 s(5.98%)p1.54(9.21%)d14.19(84.81%)	0.001888483	1.805934308 Hartree
150	RY*(5)C3 s(0.50%)p41.75(20.96%)d99.99(78.54%)	0.001814680	2.167883256 Hartree
151	RY*(6)C3 s(62.93%)p0.10(6.38%)d0.49(30.69%)	0.001202467	1.820324901 Hartree
152	RY*(7)C3 s(61.10%)p0.04(2.74%)d0.59(36.16%)	0.000449584	2.020817008 Hartree
153	RY*(8)C3 s(8.03%)p8.72(70.03%)d2.73(21.93%)	0.000280674	1.221004237 Hartree
154	RY*(9)C3 s(46.08%)p0.26(11.97%)d0.91(41.95%)	0.000212968	3.061284945 Hartree
155	RY*(10)C3 s(4.99%)p0.00(0.00%)d19.05(95.01%)	0.000011941	2.328683017 Hartree
156	RY*(1)N4 s(1.04%)p86.00(89.80%)d8.76(9.15%)	0.002757680	1.513556788 Hartree
157	RY*(2)N4 s(0.32%)p99.99(89.61%)d31.51(10.07%)	0.001911342	0.940807960 Hartree
158	RY*(3)N4 s(55.95%)p0.72(40.44%)d0.06(3.60%)	0.001284561	1.350643166 Hartree
159	RY*(4)N4 s(28.75%)p1.86(53.43%)d0.62(17.82%)	0.000844548	1.540053230 Hartree
160	RY*(5)N4 s(0.20%)p24.71(4.98%)d99.99(94.82%)	0.000355237	1.922912139 Hartree
161	RY*(6)N4 s(2.00%)p3.63(7.27%)d45.36(90.73%)	0.000106815	2.251026070 Hartree
162	RY*(7)N4 s(0.34%)p9.17(3.13%)d99.99(96.53%)	0.000057452	1.808300685 Hartree
163	RY*(8)N4 s(19.68%)p0.24(4.66%)d3.84(75.66%)	0.000024308	2.537541349 Hartree
164	RY*(9)N4 s(8.16%)p0.82(6.67%)d10.43(85.17%)	0.000030226	2.100003658 Hartree
165	RY*(10)N4 s(83.62%)p0.00(0.05%)d0.20(16.33%)	0.000009001	3.803477726 Hartree
166	RY*(1)C5 s(1.02%)p91.02(92.91%)d5.94(6.07%)	0.005425783	1.239523086 Hartree
167	RY*(2)C5 s(0.09%)p99.99(95.40%)d49.49(4.51%)	0.003817075	0.837743636 Hartree
168	RY*(3)C5 s(0.19%)p99.99(52.65%)d99.99(47.16%)	0.002612192	1.270308670 Hartree
169	RY*(4)C5 s(1.58%)p18.92(29.95%)d43.25(68.46%)	0.001372833	1.530523582 Hartree
170	RY*(5)C5 s(90.81%)p0.01(0.70%)d0.09(8.49%)	0.000432977	1.073058117 Hartree
171	RY*(6)C5 s(2.35%)p1.56(3.65%)d40.07(94.01%)	0.000412115	2.345606728 Hartree
172	RY*(7)C5 s(7.19%)p1.04(7.50%)d11.86(85.30%)	0.000150161	2.138195174 Hartree
173	RY*(8)C5 s(9.64%)p1.60(15.37%)d7.78(74.99%)	0.000157036	1.964626150 Hartree
174	RY*(9)C5 s(86.76%)p0.02(1.85%)d0.13(11.38%)	0.000097194	3.809819773 Hartree
175	RY*(10)C5 s(0.42%)p0.53(0.22%)d99.99(99.36%)	0.000015638	2.327121144 Hartree
176	RY*(1)C6 s(0.62%)p99.99(97.39%)d3.22(1.99%)	0.005288099	1.221542038 Hartree
177	RY*(2)C6 s(0.31%)p99.99(95.92%)d12.22(3.77%)	0.003644614	1.088737108 Hartree
178	RY*(3)C6 s(4.03%)p22.29(89.88%)d1.51(6.08%)	0.003261838	1.035112859 Hartree
179	RY*(4)C6 s(86.41%)p0.03(2.98%)d0.12(10.61%)	0.001089776	1.317358251 Hartree
180	RY*(5)C6 s(0.15%)p6.48(0.99%)d99.99(98.86%)	0.000274882	1.954502493 Hartree
181	RY*(6)C6 s(0.54%)p7.16(3.89%)d99.99(95.56%)	0.000163592	2.085210773 Hartree
182	RY*(7)C6 s(7.85%)p0.32(2.52%)d11.41(89.63%)	0.000122133	2.232268582 Hartree
183	RY*(8)C6 s(1.99%)p3.06(6.09%)d46.22(91.92%)	0.000122577	2.257327901 Hartree
184	RY*(9)C6 s(59.70%)p0.00(0.17%)d0.67(40.13%)	0.000044392	3.552749124 Hartree
185	RY*(10)C6 s(38.43%)p0.01(0.27%)d1.59(61.29%)	0.000022370	2.991584060 Hartree
186	RY*(1)C7 s(4.09%)p23.36(95.60%)d0.08(0.31%)	0.019946477	0.880108417 Hartree
187	RY*(2)C7 s(9.78%)p6.57(64.24%)d2.66(25.98%)	0.006688687	1.291445070 Hartree
188	RY*(3)C7 s(0.01%)p99.99(2.03%)d99.99(97.96%)	0.003349572	2.185823560 Hartree
189	RY*(4)C7 s(6.45%)p1.99(12.83%)d12.52(80.72%)	0.003142151	2.372388569 Hartree
190	RY*(5)C7 s(0.47%)p35.98(16.74%)d99.99(82.79%)	0.001394444	1.714441279 Hartree
191	RY*(6)C7 s(36.22%)p0.70(25.39%)d1.06(38.39%)	0.001055300	2.126112734 Hartree
192	RY*(7)C7 s(45.74%)p0.05(2.43%)d1.13(51.83%)	0.000724626	2.727813147 Hartree
193	RY*(8)C7 s(0.24%)p99.99(80.56%)d79.48(19.20%)	0.000407983	0.898543571 Hartree
194	RY*(9)C7 s(89.24%)p0.01(0.63%)d0.11(10.12%)	0.000168660	2.281903674 Hartree
195	RY*(10)C7 s(7.79%)p0.01(0.12%)d11.82(92.09%)	0.000024560	2.334513474 Hartree
196	RY*(1)O8 s(7.23%)p12.66(91.61%)d0.16(1.16%)	0.001427360	1.449511912 Hartree
197	RY*(2)O8 s(0.14%)p99.99(99.75%)d0.84(0.12%)	0.000846315	1.055769946 Hartree
198	RY*(3)O8 s(73.40%)p0.12(8.50%)d0.25(18.10%)	0.000234965	2.275910214 Hartree
199	RY*(4)O8 s(10.28%)p6.00(61.66%)d2.73(28.06%)	0.000184682	1.697417190 Hartree
200	RY*(5)O8 s(60.74%)p0.18(11.10%)d0.46(28.16%)	0.000113478	2.334822960 Hartree
201	RY*(6)O8 s(31.80%)p0.20(6.39%)d1.94(61.81%)	0.000086792	2.109740065 Hartree
202	RY*(7)O8 s(0.71%)p0.30(0.21%)d99.99(99.08%)	0.000045440	1.831639784 Hartree
203	RY*(8)O8 s(13.44%)p1.44(19.39%)d5.00(67.17%)	0.000011711	2.956650255 Hartree
204	RY*(9)O8 s(0.53%)p0.14(0.07%)d99.99(99.40%)	0.000008367	1.881234750 Hartree
205	RY*(10)O8 s(1.76%)p1.28(2.26%)d54.49(95.98%)	0.000003090	1.979137011 Hartree
206	RY*(1)O9 s(40.70%)p1.33(54.22%)d0.12(5.08%)	0.003094749	1.286586969 Hartree
207	RY*(2)O9 s(0.03%)p99.99(93.20%)d99.99(6.77%)	0.001969565	1.100403122 Hartree
208	RY*(3)O9 s(5.57%)p14.73(82.03%)d2.23(12.40%)	0.000881601	1.780490628 Hartree
209	RY*(4)O9 s(63.92%)p0.51(32.58%)d0.05(3.51%)	0.000404921	1.938880727 Hartree
210	RY*(5)O9 s(0.15%)p15.30(2.37%)d99.99(97.48%)	0.000150881	1.974147555 Hartree
211	RY*(6)O9 s(4.07%)p1.43(5.82%)d22.15(90.11%)	0.000122753	2.317966207 Hartree
212	RY*(7)O9 s(3.30%)p2.79(9.23%)d26.48(87.47%)	0.000090095	2.569597906 Hartree
213	RY*(8)O9 s(82.12%)p0.19(15.77%)d0.03(2.11%)	0.000048252	3.640586698 Hartree
214	RY*(9)O9 s(0.00%)p1.00(4.56%)d20.93(95.44%)	0.000023499	1.902426418 Hartree
215	RY*(10)O9 s(0.16%)p2.99(0.47%)d99.99(99.37%)	0.000008961	2.204042784 Hartree
216	RY*(1)C10 s(13.63%)p5.88(80.20%)d0.45(6.17%)	0.004181052	0.921239897 Hartree
217	RY*(2)C10 s(22.53%)p2.96(66.76%)d0.48(10.71%)	0.001907985	0.872407353 Hartree
218	RY*(3)C10 s(0.03%)p99.99(70.24%)d99.99(29.73%)	0.001727275	1.245615474 Hartree
219	RY*(4)C10 s(0.28%)p36.34(10.02%)d99.99(89.70%)	0.001018705	1.738967066 Hartree
220	RY*(5)C10 s(10.35%)p3.72(38.46%)d4.95(51.19%)	0.000993204	1.426623014 Hartree
221	RY*(6)C10 s(5.75%)p1.45(8.32%)d14.96(85.94%)	0.000403477	2.118456691 Hartree
222	RY*(7)C10 s(45.41%)p0.07(2.99%)d1.14(51.60%)	0.000120264	1.768530463 Hartree
223	RY*(8)C10 s(0.00%)p1.00(20.63%)d3.85(79.37%)	0.000057901	1.717714865 Hartree
224	RY*(9)C10 s(5.89%)p0.16(0.95%)d15.82(93.16%)	0.000003261	2.085718528 Hartree
225	RY*(10)C10 s(95.98%)p0.02(2.03%)d0.02(1.98%)	0.000010588	4.081530888 Hartree
226	RY*(1)C11 s(1.52%)p61.91(93.98%)d2.97(4.51%)	0.002018104	0.734643676 Hartree
227	RY*(2)C11 s(0.00%)p1.00(79.51%)d0.26(20.49%)	0.001384545	0.942601861 Hartree
228	RY*(3)C11 s(12.22%)p7.06(86.22%)d0.13(1.56%)	0.000392042	0.649346860 Hartree
229	RY*(4)C11 s(82.55%)p0.13(10.50%)d0.08(6.94%)	0.000152769	1.316019298 Hartree
230	RY*(5)C11 s(1.98%)p2.82(5.60%)d46.56(92.41%)	0.000074359	2.021608898 Hartree
231	RY*(6)C11 s(0.00%)p1.00(16.64%)d5.01(83.36%)	0.000025172	1.851220652 Hartree
232	RY*(7)C11 s(2.63%)p0.66(1.73%)d36.40(95.64%)	0.000007067	2.109298074 Hartree
233	RY*(8)C11 s(0.56%)p2.07(1.16%)d99.99(98.28%)	0.000001054	1.859240838 Hartree
234	RY*(9)C11 s(1.60%)p1.82(2.90%)d59.81(95.50%)	0.000003286	1.851216065 Hartree
235	RY*(10)C11 s(96.92%)p0.02(2.00%)d0.01(1.08%)	0.000001673	4.055565963 Hartree
236	RY*(1)H12 s(100.00%)	0.000684922	0.633082859 Hartree
237	RY*(1)H13 s(100.00%)	0.001308675	0.637716987 Hartree
238	RY*(1)H14 s(100.00%)	0.001300847	0.639365478 Hartree
239	RY*(1)H15 s(100.00%)	0.002010048	0.628807839 Hartree
240	RY*(1)H16 s(100.00%)	0.002010221	0.628190198 Hartree
241	RY*(1)C17 s(0.33%)p99.99(95.07%)d13.88(4.60%)	0.002283568	0.793072157 Hartree
242	RY*(2)C17 s(1.20%)p54.04(64.69%)d28.50(34.11%)	0.000745559	1.075854045 Hartree
243	RY*(3)C17 s(27.40%)p2.56(70.24%)d0.09(2.35%)	0.000630069	0.811780615 Hartree
244	RY*(4)C17 s(42.65%)p0.42(17.85%)d0.93(39.50%)	0.000183852	1.645666084 Hartree
245	RY*(5)C17 s(5.81%)p1.98(11.50%)d14.23(82.69%)	0.000058711	1.920016049 Hartree
246	RY*(6)C17 s(1.74%)p14.76(25.75%)d41.57(72.51%)	0.000057979	1.676365384 Hartree
247	RY*(7)C17 s(0.31%)p3.58(1.12%)d99.99(98.57%)	0.000009764	2.129399957 Hartree
248	RY*(8)C17 s(97.20%)p0.01(1.25%)d0.02(1.55%)	0.000005417	4.089676694 Hartree
249	RY*(9)C17 s(16.85%)p0.32(5.35%)d4.62(77.80%)	0.000012523	1.787266752 Hartree
250	RY*(10)C17 s(6.50%)p1.14(7.40%)d13.25(86.10%)	0.000011009	1.813422058 Hartree
251	RY*(1)H18 s(100.00%)	0.000877187	0.665479221 Hartree
252	RY*(1)H19 s(100.00%)	0.000878021	0.647198109 Hartree
253	RY*(1)H20 s(100.00%)	0.000884730	0.645552172 Hartree
254	RY*(1)H21 s(100.00%)	0.002494113	0.596306372 Hartree
255	RY*(1)O22 s(0.08%)p99.99(97.53%)d30.47(2.40%)	0.001363687	1.265810662 Hartree
256	RY*(2)O22 s(0.27%)p99.99(98.12%)d6.09(1.62%)	0.000878383	1.117295454 Hartree
257	RY*(3)O22 s(55.29%)p0.65(35.78%)d0.16(8.93%)	0.000373086	2.495663763 Hartree
258	RY*(4)O22 s(37.89%)p1.28(48.50%)d0.36(13.62%)	0.000126364	1.661678791 Hartree
259	RY*(5)O22 s(18.03%)p0.37(6.62%)d4.18(75.35%)	0.000047363	2.040632020 Hartree
260	RY*(6)O22 s(14.99%)p0.37(5.55%)d5.30(79.46%)	0.000045028	1.958903423 Hartree
261	RY*(7)O22 s(7.81%)p0.13(1.01%)d11.67(91.17%)	0.000050616	2.029170217 Hartree
262	RY*(8)O22 s(63.03%)p0.11(6.78%)d0.48(30.19%)	0.000011419	3.205579145 Hartree
263	RY*(9)O22 s(0.60%)p0.94(0.56%)d99.99(98.84%)	0.000004902	1.895596750 Hartree
264	RY*(10)O22 s(2.06%)p0.24(0.50%)d47.38(97.44%)	0.000003613	1.863738168 Hartree
265	RY*(1)H23 s(100.00%)	0.002407839	0.589108721 Hartree
266	RY*(1)C24 s(0.97%)p95.57(92.89%)d6.31(6.14%)	0.005463580	1.279156931 Hartree
267	RY*(2)C24 s(0.81%)p99.99(95.78%)d4.18(3.40%)	0.004650188	1.121740123 Hartree
268	RY*(3)C24 s(3.29%)p27.42(90.18%)d1.99(6.53%)	0.002238338	0.818646520 Hartree
269	RY*(4)C24 s(93.94%)p0.04(3.94%)d0.02(2.13%)	0.000976638	1.104914776 Hartree
270	RY*(5)C24 s(0.01%)p1.00(0.11%)d99.99(99.88%)	0.000587353	1.932735240 Hartree
271	RY*(6)C24 s(0.59%)p5.18(3.08%)d99.99(96.33%)	0.000213581	2.286466441 Hartree
272	RY*(7)C24 s(0.83%)p9.31(7.69%)d99.99(91.49%)	0.000192771	2.015528321 Hartree
273	RY*(8)C24 s(27.68%)p0.14(3.79%)d2.48(68.53%)	0.000071890	2.930457519 Hartree
274	RY*(9)C24 s(49.39%)p0.05(2.51%)d0.97(48.10%)	0.000049065	3.262423272 Hartree
275	RY*(10)C24 s(22.50%)p0.01(0.16%)d3.44(77.34%)	0.000021954	2.669767975 Hartree
276	RY*(1)C25 s(0.12%)p99.99(92.93%)d57.93(6.95%)	0.004990460	1.278321419 Hartree
277	RY*(2)C25 s(0.24%)p99.99(97.92%)d7.82(1.84%)	0.002674124	0.765940015 Hartree
278	RY*(3)C25 s(4.21%)p20.51(86.43%)d2.22(9.36%)	0.000678704	0.750465438 Hartree
279	RY*(4)C25 s(0.11%)p28.10(3.22%)d99.99(96.67%)	0.000606979	1.893466352 Hartree
280	RY*(5)C25 s(94.90%)p0.04(4.01%)d0.01(1.09%)	0.000248006	1.067358187 Hartree
281	RY*(6)C25 s(1.36%)p1.74(2.37%)d70.66(96.27%)	0.000097828	2.382124689 Hartree
282	RY*(7)C25 s(58.59%)p0.01(0.77%)d0.69(40.64%)	0.000046440	3.364949461 Hartree
283	RY*(8)C25 s(1.59%)p3.60(5.73%)d58.26(92.68%)	0.000030834	2.308413018 Hartree
284	RY*(9)C25 s(37.95%)p0.01(0.56%)d1.62(61.49%)	0.000010985	2.912266914 Hartree
285	RY*(10)C25 s(0.97%)p6.41(6.20%)d95.98(92.83%)	0.000012612	1.833891440 Hartree
286	RY*(1)C26 s(0.38%)p99.99(92.26%)d19.56(7.37%)	0.004848587	1.271528446 Hartree
287	RY*(2)C26 s(0.06%)p99.99(98.80%)d19.46(1.14%)	0.002953634	0.696923322 Hartree
288	RY*(3)C26 s(0.06%)p29.43(1.84%)d99.99(98.10%)	0.000573742	1.905640457 Hartree
289	RY*(4)C26 s(3.14%)p27.16(85.30%)d3.68(11.56%)	0.000393667	0.734465889 Hartree
290	RY*(5)C26 s(95.16%)p0.03(2.73%)d0.02(2.11%)	0.000307621	1.107848536 Hartree
291	RY*(6)C26 s(0.21%)p5.44(1.16%)d99.99(98.63%)	0.000106660	2.351039266 Hartree
292	RY*(7)C26 s(61.27%)p0.01(0.66%)d0.62(38.07%)	0.000047883	3.528072711 Hartree
293	RY*(8)C26 s(1.36%)p5.71(7.76%)d66.88(90.88%)	0.000010039	1.902947565 Hartree
294	RY*(9)C26 s(0.79%)p9.97(7.89%)d99.99(91.32%)	0.000009541	1.922299928 Hartree
295	RY*(10)C26 s(37.61%)p0.05(1.75%)d1.61(60.65%)	0.000011704	2.899397498 Hartree
296	RY*(1)C27 s(0.13%)p99.99(96.76%)d24.23(3.11%)	0.004812489	1.141073220 Hartree
297	RY*(2)C27 s(0.08%)p99.99(96.36%)d43.66(3.56%)	0.003582837	0.842071931 Hartree
298	RY*(3)C27 s(0.01%)p1.00(61.97%)d0.61(38.03%)	0.000944036	1.093299982 Hartree
299	RY*(4)C27 s(0.00%)p1.00(32.61%)d2.07(67.38%)	0.000481667	1.477371276 Hartree
300	RY*(5)C27 s(95.46%)p0.00(0.06%)d0.05(4.48%)	0.000343201	1.167813644 Hartree
301	RY*(6)C27 s(2.71%)p0.34(0.92%)d35.54(96.37%)	0.000094545	2.387760359 Hartree
302	RY*(7)C27 s(2.95%)p1.92(5.68%)d30.92(91.36%)	0.000057457	2.250028778 Hartree
303	RY*(8)C27 s(64.12%)p0.00(0.30%)d0.55(35.58%)	0.000043601	3.491926454 Hartree
304	RY*(9)C27 s(0.77%)p6.90(5.31%)d99.99(93.92%)	0.000006598	1.782409613 Hartree
305	RY*(10)C27 s(33.80%)p0.01(0.18%)d1.95(66.02%)	0.000011723	2.850413732 Hartree
306	RY*(1)C28 s(0.02%)p99.99(99.50%)d28.17(0.49%)	0.008295154	1.122565076 Hartree
307	RY*(2)C28 s(2.02%)p44.80(90.36%)d3.78(7.62%)	0.005990657	1.179944284 Hartree
308	RY*(3)C28 s(96.79%)p0.03(2.42%)d0.01(0.78%)	0.001060504	0.965146487 Hartree
309	RY*(4)C28 s(0.89%)p83.43(74.56%)d27.47(24.55%)	0.000984468	0.956102401 Hartree
310	RY*(5)C28 s(0.26%)p37.35(9.62%)d99.99(90.12%)	0.000848639	1.782720509 Hartree
311	RY*(6)C28 s(0.01%)p45.48(0.51%)d99.99(99.47%)	0.000292064	2.486367833 Hartree
312	RY*(7)C28 s(0.02%)p99.99(15.37%)d99.99(84.62%)	0.000256190	1.695943816 Hartree
313	RY*(8)C28 s(1.20%)p6.38(7.64%)d76.06(91.16%)	0.000199784	2.277233696 Hartree
314	RY*(9)C28 s(78.15%)p0.00(0.01%)d0.28(21.84%)	0.000060103	3.842382946 Hartree
315	RY*(10)C28 s(20.72%)p0.01(0.15%)d3.82(79.13%)	0.000018186	2.572044016 Hartree
316	RY*(1)C29 s(0.11%)p99.99(96.09%)d35.30(3.80%)	0.004949403	1.214303925 Hartree
317	RY*(2)C29 s(0.17%)p99.99(97.23%)d15.38(2.60%)	0.003872377	0.889145972 Hartree
318	RY*(3)C29 s(0.01%)p99.99(82.72%)d99.99(17.27%)	0.000801284	0.833336004 Hartree
319	RY*(4)C29 s(0.00%)p1.00(13.84%)d6.22(86.15%)	0.000595346	1.746719962 Hartree
320	RY*(5)C29 s(97.40%)p0.00(0.41%)d0.02(2.19%)	0.000374389	1.184069878 Hartree
321	RY*(6)C29 s(0.97%)p0.69(0.67%)d99.99(98.36%)	0.000104712	2.423927427 Hartree
322	RY*(7)C29 s(32.70%)p0.11(3.60%)d1.95(63.70%)	0.000062117	2.742757627 Hartree
323	RY*(8)C29 s(2.31%)p1.17(2.71%)d41.12(94.98%)	0.000025397	1.962349872 Hartree
324	RY*(9)C29 s(65.93%)p0.02(1.62%)d0.49(32.44%)	0.000026959	3.516836901 Hartree
325	RY*(10)C29 s(0.41%)p3.05(1.26%)d99.99(98.33%)	0.000022165	2.340724409 Hartree
326	RY*(1)H30 s(100.00%)	0.001622198	0.683921315 Hartree
327	RY*(1)N31 s(0.00%)p1.00(97.42%)d0.03(2.58%)	0.016568470	1.144585033 Hartree
328	RY*(2)N31 s(8.98%)p6.47(58.09%)d3.67(32.93%)	0.009697206	1.355179400 Hartree
329	RY*(3)N31 s(0.00%)p1.00(0.28%)d99.99(99.72%)	0.008557667	1.994609890 Hartree
330	RY*(4)N31 s(18.74%)p0.97(18.25%)d3.36(63.01%)	0.003271094	2.272107584 Hartree
331	RY*(5)N31 s(0.00%)p1.00(2.71%)d35.85(97.28%)	0.002959067	2.481109927 Hartree
332	RY*(6)N31 s(0.01%)p1.00(18.79%)d4.32(81.20%)	0.001315918	1.643787698 Hartree
333	RY*(7)N31 s(75.42%)p0.06(4.74%)d0.26(19.83%)	0.000267259	3.048971437 Hartree
334	RY*(8)N31 s(78.20%)p0.24(18.89%)d0.04(2.90%)	0.000159511	1.497819393 Hartree
335	RY*(9)N31 s(0.00%)p1.00(81.20%)d0.23(18.80%)	0.000033061	0.948075444 Hartree
336	RY*(10)N31 s(18.75%)p0.00(0.03%)d4.33(81.22%)	0.000013421	2.564251675 Hartree
337	RY*(1)O32 s(5.67%)p15.90(90.23%)d0.72(4.09%)	0.002445666	1.142353198 Hartree
338	RY*(2)O32 s(0.00%)p1.00(96.36%)d0.04(3.64%)	0.001894744	0.988434205 Hartree
339	RY*(3)O32 s(72.09%)p0.29(20.65%)d0.10(7.26%)	0.001406842	1.763117642 Hartree
340	RY*(4)O32 s(15.26%)p4.31(65.77%)d1.24(18.97%)	0.000091658	1.178703762 Hartree
341	RY*(5)O32 s(73.77%)p0.08(5.78%)d0.28(20.45%)	0.000039081	2.958874127 Hartree
342	RY*(6)O32 s(3.15%)p0.12(0.37%)d30.61(96.48%)	0.000035912	1.880135467 Hartree
343	RY*(7)O32 s(0.83%)p4.46(3.69%)d99.99(95.48%)	0.000003971	2.187718062 Hartree
344	RY*(8)O32 s(7.31%)p0.96(7.03%)d11.72(85.66%)	0.000002293	1.879813980 Hartree
345	RY*(9)O32 s(3.00%)p3.13(9.40%)d29.20(87.60%)	0.000005553	2.081258366 Hartree
346	RY*(10)O32 s(18.79%)p0.07(1.29%)d4.25(79.91%)	0.000009518	2.993798385 Hartree
347	RY*(1)O33 s(5.18%)p17.53(90.74%)d0.79(4.08%)	0.002443421	1.145789080 Hartree
348	RY*(2)O33 s(0.01%)p99.99(96.36%)d99.99(3.63%)	0.002288631	0.987804784 Hartree
349	RY*(3)O33 s(72.52%)p0.28(20.22%)d0.10(7.27%)	0.001412001	1.779308368 Hartree
350	RY*(4)O33 s(17.21%)p3.76(64.74%)d1.05(18.05%)	0.000097315	1.170969042 Hartree
351	RY*(5)O33 s(74.73%)p0.09(7.05%)d0.24(18.22%)	0.000041830	3.001265642 Hartree
352	RY*(6)O33 s(0.80%)p0.30(0.24%)d99.99(98.96%)	0.000035880	1.844635794 Hartree
353	RY*(7)O33 s(3.33%)p0.70(2.33%)d28.34(94.34%)	0.000002270	1.948502197 Hartree
354	RY*(8)O33 s(10.23%)p0.59(6.07%)d8.19(83.71%)	0.000005362	2.619518026 Hartree
355	RY*(9)O33 s(10.64%)p0.24(2.51%)d8.16(86.84%)	0.000005823	2.549064839 Hartree
356	RY*(10)O33 s(5.24%)p1.97(10.35%)d16.11(84.41%)	0.000008508	2.043288224 Hartree
357	RY*(1)H34 s(100.00%)	0.001360236	0.580519160 Hartree
358	RY*(1)H35 s(100.00%)	0.000762672	0.549881978 Hartree
359	RY*(1)H36 s(100.00%)	0.001228506	0.609634867 Hartree
360	RY*(1)H37 s(100.00%)	0.002346593	0.650229033 Hartree

Natural Bond Orbitals

Display Range		- / 360
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-N2	361, 362	1.982876050	-0.755061021 Hartree
2	BD(1)C1-C6	363, 364	1.957857017	-0.623037108 Hartree
3	BD(1)C1-C24	365, 366	1.970330857	-0.626427159 Hartree
4	BD(1)C1-H37	367, 368	1.971318143	-0.515920576 Hartree
5	BD(1)N2-C3	369, 370	1.988616063	-0.840592139 Hartree
6	BD(1)N2-H23	371, 372	1.981553206	-0.658243664 Hartree
7	BD(1)C3-N4	373, 374	1.985739375	-0.814339795 Hartree
8	BD(1)C3-O22	375, 376	1.993863602	-1.021834139 Hartree
9	BD(2)C3-O22	377, 378	1.988421838	-0.404201888 Hartree
10	BD(1)N4-C5	379, 380	1.985041595	-0.836394377 Hartree
11	BD(1)N4-H21	381, 382	1.984005986	-0.677548369 Hartree
12	BD(1)C5-C6	383, 384	1.973948763	-0.756481625 Hartree
13	BD(2)C5-C6	385, 386	1.844544836	-0.284957463 Hartree
14	BD(1)C5-C17	387, 388	1.979843840	-0.656859823 Hartree
15	BD(1)C6-C7	389, 390	1.971230056	-0.687369804 Hartree
16	BD(1)C7-O8	391, 392	1.996042384	-1.067726382 Hartree
17	BD(2)C7-O8	393, 394	1.980982774	-0.376202266 Hartree
18	BD(1)C7-O9	395, 396	1.991658554	-0.915458858 Hartree
19	BD(1)O9-C10	397, 398	1.988535003	-0.808837548 Hartree
20	BD(1)C10-C11	399, 400	1.991846620	-0.627041023 Hartree
21	BD(1)C10-H15	401, 402	1.987200727	-0.523433361 Hartree
22	BD(1)C10-H16	403, 404	1.987092866	-0.523421130 Hartree
23	BD(1)C11-H12	405, 406	1.983100923	-0.510589105 Hartree
24	BD(1)C11-H13	407, 408	1.989731465	-0.510007533 Hartree
25	BD(1)C11-H14	409, 410	1.989731678	-0.509940779 Hartree
26	BD(1)C17-H18	411, 412	1.978463346	-0.522005301 Hartree
27	BD(1)C17-H19	413, 414	1.973555949	-0.521601926 Hartree
28	BD(1)C17-H20	415, 416	1.987590454	-0.530153966 Hartree
29	BD(1)C24-C25	417, 418	1.975945487	-0.705909432 Hartree
30	BD(1)C24-C29	419, 420	1.971341876	-0.709828499 Hartree
31	BD(2)C24-C29	421, 422	1.635199216	-0.262888670 Hartree
32	BD(1)C25-C26	423, 424	1.980174314	-0.706447267 Hartree
33	BD(2)C25-C26	425, 426	1.628428447	-0.260507936 Hartree
34	BD(1)C25-H36	427, 428	1.980670544	-0.529363964 Hartree
35	BD(1)C26-C27	429, 430	1.976458544	-0.710651498 Hartree
36	BD(1)C26-H35	431, 432	1.982020339	-0.534631335 Hartree
37	BD(1)C27-C28	433, 434	1.976431936	-0.723989901 Hartree
38	BD(2)C27-C28	435, 436	1.643665740	-0.274556888 Hartree
39	BD(1)C27-H34	437, 438	1.978846921	-0.538300843 Hartree
40	BD(1)C28-C29	439, 440	1.975012439	-0.725162658 Hartree
41	BD(1)C28-N31	441, 442	1.989792406	-0.810052076 Hartree
42	BD(1)C29-H30	443, 444	1.976769407	-0.537581074 Hartree
43	BD(1)N31-O32	445, 446	1.995749042	-1.080234899 Hartree
44	BD(1)N31-O33	447, 448	1.995789903	-1.080563935 Hartree
45	BD(2)N31-O33	449, 450	1.986326320	-0.447360452 Hartree
46	CR(1)C1	451	1.999100394	-10.119481921 Hartree
47	CR(1)N2	452	1.999370357	-14.210445462 Hartree
48	CR(1)C3	453	1.999409439	-10.204932714 Hartree
49	CR(1)N4	454	1.999301841	-14.224916932 Hartree
50	CR(1)C5	455	1.998964630	-10.129900268 Hartree
51	CR(1)C6	456	1.998784190	-10.063137589 Hartree
52	CR(1)C7	457	1.999284174	-10.199101069 Hartree
53	CR(1)O8	458	1.999784038	-18.874592744 Hartree
54	CR(1)O9	459	1.999736825	-18.986981767 Hartree
55	CR(1)C10	460	1.999269443	-10.133889684 Hartree
56	CR(1)C11	461	1.999445562	-10.066655293 Hartree
57	CR(1)C17	462	1.999363342	-10.079747729 Hartree
58	CR(1)O22	463	1.999800278	-18.860724298 Hartree
59	CR(1)C24	464	1.998991740	-10.068755847 Hartree
60	CR(1)C25	465	1.999033875	-10.061835924 Hartree
61	CR(1)C26	466	1.999109456	-10.066808093 Hartree
62	CR(1)C27	467	1.999012762	-10.066893922 Hartree
63	CR(1)C28	468	1.998744558	-10.111115934 Hartree
64	CR(1)C29	469	1.998940037	-10.062869690 Hartree
65	CR(1)N31	470	1.999546777	-14.422212001 Hartree
66	CR(1)O32	471	1.999825935	-18.967966400 Hartree
67	CR(1)O33	472	1.999825666	-18.967980673 Hartree
68	LP(1)N2	473	1.737294290	-0.269738873 Hartree
69	LP(1)N4	474	1.676913235	-0.282278521 Hartree
70	LP(1)O8	475	1.975642929	-0.688390421 Hartree
71	LP(2)O8	476	1.851114559	-0.259345375 Hartree
72	LP(1)O9	477	1.961994528	-0.571555717 Hartree
73	LP(2)O9	478	1.804619254	-0.324805165 Hartree
74	LP(1)O22	479	1.975610146	-0.678026642 Hartree
75	LP(2)O22	480	1.843057709	-0.244208737 Hartree
76	LP(1)O32	481	1.981293834	-0.793358070 Hartree
77	LP(2)O32	482	1.898683629	-0.287683066 Hartree
78	LP(3)O32	483	1.444934443	-0.270765004 Hartree
79	LP(1)O33	484	1.981224070	-0.793097383 Hartree
80	LP(2)O33	485	1.898038747	-0.287715739 Hartree
81	RY*(1)C1	486	0.008289753	1.161946651 Hartree
82	RY*(2)C1	487	0.003405838	0.733279815 Hartree
83	RY*(3)C1	488	0.001250143	1.726066707 Hartree
84	RY*(4)C1	489	0.001209090	1.181810353 Hartree
85	RY*(5)C1	490	0.000824301	1.939805667 Hartree
86	RY*(6)C1	491	0.000386671	1.784533498 Hartree
87	RY*(7)C1	492	0.000280819	2.047657245 Hartree
88	RY*(8)C1	493	0.000215705	2.161706872 Hartree
89	RY*(9)C1	494	0.000050782	2.743850597 Hartree
90	RY*(10)C1	495	0.000019487	3.906197963 Hartree
91	RY*(1)N2	496	0.003638150	0.937484375 Hartree
92	RY*(2)N2	497	0.001748093	1.472670950 Hartree
93	RY*(3)N2	498	0.001386766	1.452548268 Hartree
94	RY*(4)N2	499	0.000688554	1.482921833 Hartree
95	RY*(5)N2	500	0.000275141	1.975334570 Hartree
96	RY*(6)N2	501	0.000104682	2.127389773 Hartree
97	RY*(7)N2	502	0.000054160	2.391663244 Hartree
98	RY*(8)N2	503	0.000040970	2.712687250 Hartree
99	RY*(9)N2	504	0.000016551	3.022370795 Hartree
100	RY*(10)N2	505	0.000022139	2.064430595 Hartree
101	RY*(1)C3	506	0.017693678	0.783796288 Hartree
102	RY*(2)C3	507	0.011708924	1.106282649 Hartree
103	RY*(3)C3	508	0.004428576	2.043583184 Hartree
104	RY*(4)C3	509	0.001888483	1.805934308 Hartree
105	RY*(5)C3	510	0.001814680	2.167883256 Hartree
106	RY*(6)C3	511	0.001202467	1.820324901 Hartree
107	RY*(7)C3	512	0.000449584	2.020817008 Hartree
108	RY*(8)C3	513	0.000280674	1.221004237 Hartree
109	RY*(9)C3	514	0.000212968	3.061284945 Hartree
110	RY*(10)C3	515	0.000011941	2.328683017 Hartree
111	RY*(1)N4	516	0.002757680	1.513556788 Hartree
112	RY*(2)N4	517	0.001911342	0.940807960 Hartree
113	RY*(3)N4	518	0.001284561	1.350643166 Hartree
114	RY*(4)N4	519	0.000844548	1.540053230 Hartree
115	RY*(5)N4	520	0.000355237	1.922912139 Hartree
116	RY*(6)N4	521	0.000106815	2.251026070 Hartree
117	RY*(7)N4	522	0.000057452	1.808300685 Hartree
118	RY*(8)N4	523	0.000024308	2.537541349 Hartree
119	RY*(9)N4	524	0.000030226	2.100003658 Hartree
120	RY*(10)N4	525	0.000009001	3.803477726 Hartree
121	RY*(1)C5	526	0.005425783	1.239523086 Hartree
122	RY*(2)C5	527	0.003817075	0.837743636 Hartree
123	RY*(3)C5	528	0.002612192	1.270308670 Hartree
124	RY*(4)C5	529	0.001372833	1.530523582 Hartree
125	RY*(5)C5	530	0.000432977	1.073058117 Hartree
126	RY*(6)C5	531	0.000412115	2.345606728 Hartree
127	RY*(7)C5	532	0.000150161	2.138195174 Hartree
128	RY*(8)C5	533	0.000157036	1.964626150 Hartree
129	RY*(9)C5	534	0.000097194	3.809819773 Hartree
130	RY*(10)C5	535	0.000015638	2.327121144 Hartree
131	RY*(1)C6	536	0.005288099	1.221542038 Hartree
132	RY*(2)C6	537	0.003644614	1.088737108 Hartree
133	RY*(3)C6	538	0.003261838	1.035112859 Hartree
134	RY*(4)C6	539	0.001089776	1.317358251 Hartree
135	RY*(5)C6	540	0.000274882	1.954502493 Hartree
136	RY*(6)C6	541	0.000163592	2.085210773 Hartree
137	RY*(7)C6	542	0.000122133	2.232268582 Hartree
138	RY*(8)C6	543	0.000122577	2.257327901 Hartree
139	RY*(9)C6	544	0.000044392	3.552749124 Hartree
140	RY*(10)C6	545	0.000022370	2.991584060 Hartree
141	RY*(1)C7	546	0.019946477	0.880108417 Hartree
142	RY*(2)C7	547	0.006688687	1.291445070 Hartree
143	RY*(3)C7	548	0.003349572	2.185823560 Hartree
144	RY*(4)C7	549	0.003142151	2.372388569 Hartree
145	RY*(5)C7	550	0.001394444	1.714441279 Hartree
146	RY*(6)C7	551	0.001055300	2.126112734 Hartree
147	RY*(7)C7	552	0.000724626	2.727813147 Hartree
148	RY*(8)C7	553	0.000407983	0.898543571 Hartree
149	RY*(9)C7	554	0.000168660	2.281903674 Hartree
150	RY*(10)C7	555	0.000024560	2.334513474 Hartree
151	RY*(1)O8	556	0.001427360	1.449511912 Hartree
152	RY*(2)O8	557	0.000846315	1.055769946 Hartree
153	RY*(3)O8	558	0.000234965	2.275910214 Hartree
154	RY*(4)O8	559	0.000184682	1.697417190 Hartree
155	RY*(5)O8	560	0.000113478	2.334822960 Hartree
156	RY*(6)O8	561	0.000086792	2.109740065 Hartree
157	RY*(7)O8	562	0.000045440	1.831639784 Hartree
158	RY*(8)O8	563	0.000011711	2.956650255 Hartree
159	RY*(9)O8	564	0.000008367	1.881234750 Hartree
160	RY*(10)O8	565	0.000003090	1.979137011 Hartree
161	RY*(1)O9	566	0.003094749	1.286586969 Hartree
162	RY*(2)O9	567	0.001969565	1.100403122 Hartree
163	RY*(3)O9	568	0.000881601	1.780490628 Hartree
164	RY*(4)O9	569	0.000404921	1.938880727 Hartree
165	RY*(5)O9	570	0.000150881	1.974147555 Hartree
166	RY*(6)O9	571	0.000122753	2.317966207 Hartree
167	RY*(7)O9	572	0.000090095	2.569597906 Hartree
168	RY*(8)O9	573	0.000048252	3.640586698 Hartree
169	RY*(9)O9	574	0.000023499	1.902426418 Hartree
170	RY*(10)O9	575	0.000008961	2.204042784 Hartree
171	RY*(1)C10	576	0.004181052	0.921239897 Hartree
172	RY*(2)C10	577	0.001907985	0.872407353 Hartree
173	RY*(3)C10	578	0.001727275	1.245615474 Hartree
174	RY*(4)C10	579	0.001018705	1.738967066 Hartree
175	RY*(5)C10	580	0.000993204	1.426623014 Hartree
176	RY*(6)C10	581	0.000403477	2.118456691 Hartree
177	RY*(7)C10	582	0.000120264	1.768530463 Hartree
178	RY*(8)C10	583	0.000057901	1.717714865 Hartree
179	RY*(9)C10	584	0.000003261	2.085718528 Hartree
180	RY*(10)C10	585	0.000010588	4.081530888 Hartree
181	RY*(1)C11	586	0.002018104	0.734643676 Hartree
182	RY*(2)C11	587	0.001384545	0.942601861 Hartree
183	RY*(3)C11	588	0.000392042	0.649346860 Hartree
184	RY*(4)C11	589	0.000152769	1.316019298 Hartree
185	RY*(5)C11	590	0.000074359	2.021608898 Hartree
186	RY*(6)C11	591	0.000025172	1.851220652 Hartree
187	RY*(7)C11	592	0.000007067	2.109298074 Hartree
188	RY*(8)C11	593	0.000001054	1.859240838 Hartree
189	RY*(9)C11	594	0.000003286	1.851216065 Hartree
190	RY*(10)C11	595	0.000001673	4.055565963 Hartree
191	RY*(1)H12	596	0.000684922	0.633082859 Hartree
192	RY*(1)H13	597	0.001308675	0.637716987 Hartree
193	RY*(1)H14	598	0.001300847	0.639365478 Hartree
194	RY*(1)H15	599	0.002010048	0.628807839 Hartree
195	RY*(1)H16	600	0.002010221	0.628190198 Hartree
196	RY*(1)C17	601	0.002283568	0.793072157 Hartree
197	RY*(2)C17	602	0.000745559	1.075854045 Hartree
198	RY*(3)C17	603	0.000630069	0.811780615 Hartree
199	RY*(4)C17	604	0.000183852	1.645666084 Hartree
200	RY*(5)C17	605	0.000058711	1.920016049 Hartree
201	RY*(6)C17	606	0.000057979	1.676365384 Hartree
202	RY*(7)C17	607	0.000009764	2.129399957 Hartree
203	RY*(8)C17	608	0.000005417	4.089676694 Hartree
204	RY*(9)C17	609	0.000012523	1.787266752 Hartree
205	RY*(10)C17	610	0.000011009	1.813422058 Hartree
206	RY*(1)H18	611	0.000877187	0.665479221 Hartree
207	RY*(1)H19	612	0.000878021	0.647198109 Hartree
208	RY*(1)H20	613	0.000884730	0.645552172 Hartree
209	RY*(1)H21	614	0.002494113	0.596306372 Hartree
210	RY*(1)O22	615	0.001363687	1.265810662 Hartree
211	RY*(2)O22	616	0.000878383	1.117295454 Hartree
212	RY*(3)O22	617	0.000373086	2.495663763 Hartree
213	RY*(4)O22	618	0.000126364	1.661678791 Hartree
214	RY*(5)O22	619	0.000047363	2.040632020 Hartree
215	RY*(6)O22	620	0.000045028	1.958903423 Hartree
216	RY*(7)O22	621	0.000050616	2.029170217 Hartree
217	RY*(8)O22	622	0.000011419	3.205579145 Hartree
218	RY*(9)O22	623	0.000004902	1.895596750 Hartree
219	RY*(10)O22	624	0.000003613	1.863738168 Hartree
220	RY*(1)H23	625	0.002407839	0.589108721 Hartree
221	RY*(1)C24	626	0.005463580	1.279156931 Hartree
222	RY*(2)C24	627	0.004650188	1.121740123 Hartree
223	RY*(3)C24	628	0.002238338	0.818646520 Hartree
224	RY*(4)C24	629	0.000976638	1.104914776 Hartree
225	RY*(5)C24	630	0.000587353	1.932735240 Hartree
226	RY*(6)C24	631	0.000213581	2.286466441 Hartree
227	RY*(7)C24	632	0.000192771	2.015528321 Hartree
228	RY*(8)C24	633	0.000071890	2.930457519 Hartree
229	RY*(9)C24	634	0.000049065	3.262423272 Hartree
230	RY*(10)C24	635	0.000021954	2.669767975 Hartree
231	RY*(1)C25	636	0.004990460	1.278321419 Hartree
232	RY*(2)C25	637	0.002674124	0.765940015 Hartree
233	RY*(3)C25	638	0.000678704	0.750465438 Hartree
234	RY*(4)C25	639	0.000606979	1.893466352 Hartree
235	RY*(5)C25	640	0.000248006	1.067358187 Hartree
236	RY*(6)C25	641	0.000097828	2.382124689 Hartree
237	RY*(7)C25	642	0.000046440	3.364949461 Hartree
238	RY*(8)C25	643	0.000030834	2.308413018 Hartree
239	RY*(9)C25	644	0.000010985	2.912266914 Hartree
240	RY*(10)C25	645	0.000012612	1.833891440 Hartree
241	RY*(1)C26	646	0.004848587	1.271528446 Hartree
242	RY*(2)C26	647	0.002953634	0.696923322 Hartree
243	RY*(3)C26	648	0.000573742	1.905640457 Hartree
244	RY*(4)C26	649	0.000393667	0.734465889 Hartree
245	RY*(5)C26	650	0.000307621	1.107848536 Hartree
246	RY*(6)C26	651	0.000106660	2.351039266 Hartree
247	RY*(7)C26	652	0.000047883	3.528072711 Hartree
248	RY*(8)C26	653	0.000010039	1.902947565 Hartree
249	RY*(9)C26	654	0.000009541	1.922299928 Hartree
250	RY*(10)C26	655	0.000011704	2.899397498 Hartree
251	RY*(1)C27	656	0.004812489	1.141073220 Hartree
252	RY*(2)C27	657	0.003582837	0.842071931 Hartree
253	RY*(3)C27	658	0.000944036	1.093299982 Hartree
254	RY*(4)C27	659	0.000481667	1.477371276 Hartree
255	RY*(5)C27	660	0.000343201	1.167813644 Hartree
256	RY*(6)C27	661	0.000094545	2.387760359 Hartree
257	RY*(7)C27	662	0.000057457	2.250028778 Hartree
258	RY*(8)C27	663	0.000043601	3.491926454 Hartree
259	RY*(9)C27	664	0.000006598	1.782409613 Hartree
260	RY*(10)C27	665	0.000011723	2.850413732 Hartree
261	RY*(1)C28	666	0.008295154	1.122565076 Hartree
262	RY*(2)C28	667	0.005990657	1.179944284 Hartree
263	RY*(3)C28	668	0.001060504	0.965146487 Hartree
264	RY*(4)C28	669	0.000984468	0.956102401 Hartree
265	RY*(5)C28	670	0.000848639	1.782720509 Hartree
266	RY*(6)C28	671	0.000292064	2.486367833 Hartree
267	RY*(7)C28	672	0.000256190	1.695943816 Hartree
268	RY*(8)C28	673	0.000199784	2.277233696 Hartree
269	RY*(9)C28	674	0.000060103	3.842382946 Hartree
270	RY*(10)C28	675	0.000018186	2.572044016 Hartree
271	RY*(1)C29	676	0.004949403	1.214303925 Hartree
272	RY*(2)C29	677	0.003872377	0.889145972 Hartree
273	RY*(3)C29	678	0.000801284	0.833336004 Hartree
274	RY*(4)C29	679	0.000595346	1.746719962 Hartree
275	RY*(5)C29	680	0.000374389	1.184069878 Hartree
276	RY*(6)C29	681	0.000104712	2.423927427 Hartree
277	RY*(7)C29	682	0.000062117	2.742757627 Hartree
278	RY*(8)C29	683	0.000025397	1.962349872 Hartree
279	RY*(9)C29	684	0.000026959	3.516836901 Hartree
280	RY*(10)C29	685	0.000022165	2.340724409 Hartree
281	RY*(1)H30	686	0.001622198	0.683921315 Hartree
282	RY*(1)N31	687	0.016568470	1.144585033 Hartree
283	RY*(2)N31	688	0.009697206	1.355179400 Hartree
284	RY*(3)N31	689	0.008557667	1.994609890 Hartree
285	RY*(4)N31	690	0.003271094	2.272107584 Hartree
286	RY*(5)N31	691	0.002959067	2.481109927 Hartree
287	RY*(6)N31	692	0.001315918	1.643787698 Hartree
288	RY*(7)N31	693	0.000267259	3.048971437 Hartree
289	RY*(8)N31	694	0.000159511	1.497819393 Hartree
290	RY*(9)N31	695	0.000033061	0.948075444 Hartree
291	RY*(10)N31	696	0.000013421	2.564251675 Hartree
292	RY*(1)O32	697	0.002445666	1.142353198 Hartree
293	RY*(2)O32	698	0.001894744	0.988434205 Hartree
294	RY*(3)O32	699	0.001406842	1.763117642 Hartree
295	RY*(4)O32	700	0.000091658	1.178703762 Hartree
296	RY*(5)O32	701	0.000039081	2.958874127 Hartree
297	RY*(6)O32	702	0.000035912	1.880135467 Hartree
298	RY*(7)O32	703	0.000003971	2.187718062 Hartree
299	RY*(8)O32	704	0.000002293	1.879813980 Hartree
300	RY*(9)O32	705	0.000005553	2.081258366 Hartree
301	RY*(10)O32	706	0.000009518	2.993798385 Hartree
302	RY*(1)O33	707	0.002443421	1.145789080 Hartree
303	RY*(2)O33	708	0.002288631	0.987804784 Hartree
304	RY*(3)O33	709	0.001412001	1.779308368 Hartree
305	RY*(4)O33	710	0.000097315	1.170969042 Hartree
306	RY*(5)O33	711	0.000041830	3.001265642 Hartree
307	RY*(6)O33	712	0.000035880	1.844635794 Hartree
308	RY*(7)O33	713	0.000002270	1.948502197 Hartree
309	RY*(8)O33	714	0.000005362	2.619518026 Hartree
310	RY*(9)O33	715	0.000005823	2.549064839 Hartree
311	RY*(10)O33	716	0.000008508	2.043288224 Hartree
312	RY*(1)H34	717	0.001360236	0.580519160 Hartree
313	RY*(1)H35	718	0.000762672	0.549881978 Hartree
314	RY*(1)H36	719	0.001228506	0.609634867 Hartree
315	RY*(1)H37	720	0.002346593	0.650229033 Hartree
316	BD*(1)C1-N2		0.028604764	0.338968728 Hartree
317	BD*(1)C1-C6		0.027295884	0.383375714 Hartree
318	BD*(1)C1-C24		0.047182852	0.376584702 Hartree
319	BD*(1)C1-H37		0.022329301	0.444866269 Hartree
320	BD*(1)N2-C3		0.074578596	0.461825141 Hartree
321	BD*(1)N2-H23		0.013918305	0.446043765 Hartree
322	BD*(1)C3-N4		0.089535430	0.399551985 Hartree
323	BD*(1)C3-O22		0.031512492	0.564612606 Hartree
324	BD*(2)C3-O22		0.343007821	0.039556455 Hartree
325	BD*(1)N4-C5		0.027836915	0.438200545 Hartree
326	BD*(1)N4-H21		0.014461953	0.430631161 Hartree
327	BD*(1)C5-C6		0.025345318	0.613916328 Hartree
328	BD*(2)C5-C6		0.234945469	0.025374263 Hartree
329	BD*(1)C5-C17		0.016602597	0.387227412 Hartree
330	BD*(1)C6-C7		0.057076133	0.454802071 Hartree
331	BD*(1)C7-O8		0.018040105	0.580406021 Hartree
332	BD*(2)C7-O8		0.309845331	0.002791339 Hartree
333	BD*(1)C7-O9		0.098658148	0.367794868 Hartree
334	BD*(1)O9-C10		0.031208113	0.254345537 Hartree
335	BD*(1)C10-C11		0.008950985	0.387567815 Hartree
336	BD*(1)C10-H15		0.020031059	0.447156052 Hartree
337	BD*(1)C10-H16		0.020032275	0.446940794 Hartree
338	BD*(1)C11-H12		0.004281138	0.437693792 Hartree
339	BD*(1)C11-H13		0.007811305	0.440218486 Hartree
340	BD*(1)C11-H14		0.007800247	0.440446906 Hartree
341	BD*(1)C17-H18		0.007119339	0.439989747 Hartree
342	BD*(1)C17-H19		0.007287147	0.429835395 Hartree
343	BD*(1)C17-H20		0.006337664	0.422125962 Hartree
344	BD*(1)C24-C25		0.021145412	0.561241435 Hartree
345	BD*(1)C24-C29		0.022995261	0.566714037 Hartree
346	BD*(2)C24-C29		0.318379039	0.021431540 Hartree
347	BD*(1)C25-C26		0.014798617	0.564632095 Hartree
348	BD*(2)C25-C26		0.310710598	0.020937257 Hartree
349	BD*(1)C25-H36		0.013774832	0.473180176 Hartree
350	BD*(1)C26-C27		0.015511848	0.568641383 Hartree
351	BD*(1)C26-H35		0.011994759	0.464044141 Hartree
352	BD*(1)C27-C28		0.022091143	0.554522361 Hartree
353	BD*(2)C27-C28		0.387436716	0.010783364 Hartree
354	BD*(1)C27-H34		0.013808341	0.471518852 Hartree
355	BD*(1)C28-C29		0.021152213	0.560918236 Hartree
356	BD*(1)C28-N31		0.104383824	0.281393992 Hartree
357	BD*(1)C29-H30		0.015495136	0.469182635 Hartree
358	BD*(1)N31-O32		0.056560824	0.418729358 Hartree
359	BD*(1)N31-O33		0.056668123	0.418990398 Hartree
360	BD*(2)N31-O33		0.625848988	-0.128259062 Hartree

Quote

WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978