WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₆H₁₅N₃O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-858.084672912 Hartree
Dipole Moment	4.1737 Debye
Server	default (2770152)
CPU time	516.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.5787761	0.01930589261
b	0.2159038	0.00720177557
c	0.1841975	0.00614416724

Molecular Orbitals

Display Range		- / 330
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.18319 Hartree
2	-	2	-14.41064 Hartree
3	-	2	-14.37618 Hartree
4	-	2	-14.34637 Hartree
5	-	2	-10.26744 Hartree
6	-	2	-10.25044 Hartree
7	-	2	-10.23894 Hartree
8	-	2	-10.22874 Hartree
9	-	2	-10.20168 Hartree
10	-	2	-10.19786 Hartree
11	-	2	-10.19510 Hartree
12	-	2	-10.19370 Hartree
13	-	2	-10.19341 Hartree
14	-	2	-10.19248 Hartree
15	-	2	-10.19210 Hartree
16	-	2	-10.18052 Hartree
17	-	2	-10.17943 Hartree
18	-	2	-10.17912 Hartree
19	-	2	-10.17567 Hartree
20	-	2	-10.17288 Hartree
21	-	2	-1.11165 Hartree
22	-	2	-1.06881 Hartree
23	-	2	-0.94148 Hartree
24	-	2	-0.89588 Hartree
25	-	2	-0.87798 Hartree
26	-	2	-0.81840 Hartree
27	-	2	-0.79657 Hartree
28	-	2	-0.77201 Hartree
29	-	2	-0.76603 Hartree
30	-	2	-0.75621 Hartree
31	-	2	-0.72561 Hartree
32	-	2	-0.70606 Hartree
33	-	2	-0.63065 Hartree
34	-	2	-0.62450 Hartree
35	-	2	-0.61638 Hartree
36	-	2	-0.61250 Hartree
37	-	2	-0.60134 Hartree
38	-	2	-0.58603 Hartree
39	-	2	-0.54823 Hartree
40	-	2	-0.54146 Hartree
41	-	2	-0.52503 Hartree
42	-	2	-0.50120 Hartree
43	-	2	-0.48974 Hartree
44	-	2	-0.48651 Hartree
45	-	2	-0.47642 Hartree
46	-	2	-0.46006 Hartree
47	-	2	-0.45372 Hartree
48	-	2	-0.44618 Hartree
49	-	2	-0.44245 Hartree
50	-	2	-0.43522 Hartree
51	-	2	-0.43144 Hartree
52	-	2	-0.42230 Hartree
53	-	2	-0.41701 Hartree
54	-	2	-0.41588 Hartree
55	-	2	-0.39975 Hartree
56	-	2	-0.38952 Hartree
57	-	2	-0.36607 Hartree
58	-	2	-0.35751 Hartree
59	-	2	-0.35621 Hartree
60	-	2	-0.35276 Hartree
61	-	2	-0.34282 Hartree
62	-	2	-0.32376 Hartree
63	-	2	-0.31713 Hartree
64	-	2	-0.29834 Hartree
65	-	2	-0.27431 Hartree
66	-	2	-0.26942 Hartree
67	-	2	-0.26125 Hartree
68	-	2	-0.25416 Hartree
69	-	2	-0.25121 Hartree
70	-	2	-0.23039 Hartree
71	-	0	-0.03045 Hartree
72	-	0	-0.00955 Hartree
73	-	0	-0.00404 Hartree
74	-	0	0.01155 Hartree
75	-	0	0.02030 Hartree
76	-	0	0.06594 Hartree
77	-	0	0.07195 Hartree
78	-	0	0.07908 Hartree
79	-	0	0.09510 Hartree
80	-	0	0.10557 Hartree
81	-	0	0.11642 Hartree
82	-	0	0.12555 Hartree
83	-	0	0.13313 Hartree
84	-	0	0.13986 Hartree
85	-	0	0.14335 Hartree
86	-	0	0.15113 Hartree
87	-	0	0.16168 Hartree
88	-	0	0.16535 Hartree
89	-	0	0.17873 Hartree
90	-	0	0.17933 Hartree
91	-	0	0.18560 Hartree
92	-	0	0.19275 Hartree
93	-	0	0.19485 Hartree
94	-	0	0.20433 Hartree
95	-	0	0.21997 Hartree
96	-	0	0.22665 Hartree
97	-	0	0.23824 Hartree
98	-	0	0.25368 Hartree
99	-	0	0.26494 Hartree
100	-	0	0.29395 Hartree
101	-	0	0.30143 Hartree
102	-	0	0.31540 Hartree
103	-	0	0.32566 Hartree
104	-	0	0.33077 Hartree
105	-	0	0.33286 Hartree
106	-	0	0.33795 Hartree
107	-	0	0.35765 Hartree
108	-	0	0.37435 Hartree
109	-	0	0.37946 Hartree
110	-	0	0.43514 Hartree
111	-	0	0.43989 Hartree
112	-	0	0.44369 Hartree
113	-	0	0.46186 Hartree
114	-	0	0.47574 Hartree
115	-	0	0.49484 Hartree
116	-	0	0.51242 Hartree
117	-	0	0.51799 Hartree
118	-	0	0.52138 Hartree
119	-	0	0.52971 Hartree
120	-	0	0.54703 Hartree
121	-	0	0.55723 Hartree
122	-	0	0.56467 Hartree
123	-	0	0.57310 Hartree
124	-	0	0.57661 Hartree
125	-	0	0.58131 Hartree
126	-	0	0.59314 Hartree
127	-	0	0.59689 Hartree
128	-	0	0.59817 Hartree
129	-	0	0.60529 Hartree
130	-	0	0.60715 Hartree
131	-	0	0.61324 Hartree
132	-	0	0.61491 Hartree
133	-	0	0.62034 Hartree
134	-	0	0.62694 Hartree
135	-	0	0.62991 Hartree
136	-	0	0.63132 Hartree
137	-	0	0.63573 Hartree
138	-	0	0.63850 Hartree
139	-	0	0.64648 Hartree
140	-	0	0.65264 Hartree
141	-	0	0.65981 Hartree
142	-	0	0.66368 Hartree
143	-	0	0.67112 Hartree
144	-	0	0.67629 Hartree
145	-	0	0.68210 Hartree
146	-	0	0.69330 Hartree
147	-	0	0.70861 Hartree
148	-	0	0.72312 Hartree
149	-	0	0.74604 Hartree
150	-	0	0.75419 Hartree
151	-	0	0.76407 Hartree
152	-	0	0.77575 Hartree
153	-	0	0.78679 Hartree
154	-	0	0.79835 Hartree
155	-	0	0.80757 Hartree
156	-	0	0.80894 Hartree
157	-	0	0.81549 Hartree
158	-	0	0.82068 Hartree
159	-	0	0.82527 Hartree
160	-	0	0.83084 Hartree
161	-	0	0.83829 Hartree
162	-	0	0.84108 Hartree
163	-	0	0.85228 Hartree
164	-	0	0.85653 Hartree
165	-	0	0.86773 Hartree
166	-	0	0.87326 Hartree
167	-	0	0.88264 Hartree
168	-	0	0.88325 Hartree
169	-	0	0.90192 Hartree
170	-	0	0.91595 Hartree
171	-	0	0.92042 Hartree
172	-	0	0.93666 Hartree
173	-	0	0.95261 Hartree
174	-	0	0.96288 Hartree
175	-	0	0.96998 Hartree
176	-	0	0.97636 Hartree
177	-	0	0.99090 Hartree
178	-	0	1.00283 Hartree
179	-	0	1.00871 Hartree
180	-	0	1.02182 Hartree
181	-	0	1.03792 Hartree
182	-	0	1.05364 Hartree
183	-	0	1.06570 Hartree
184	-	0	1.07424 Hartree
185	-	0	1.09885 Hartree
186	-	0	1.10447 Hartree
187	-	0	1.11714 Hartree
188	-	0	1.13910 Hartree
189	-	0	1.16267 Hartree
190	-	0	1.17669 Hartree
191	-	0	1.18593 Hartree
192	-	0	1.19150 Hartree
193	-	0	1.19592 Hartree
194	-	0	1.21797 Hartree
195	-	0	1.22878 Hartree
196	-	0	1.24734 Hartree
197	-	0	1.26147 Hartree
198	-	0	1.27137 Hartree
199	-	0	1.28498 Hartree
200	-	0	1.30073 Hartree
201	-	0	1.32919 Hartree
202	-	0	1.34513 Hartree
203	-	0	1.38364 Hartree
204	-	0	1.40811 Hartree
205	-	0	1.41202 Hartree
206	-	0	1.42296 Hartree
207	-	0	1.43559 Hartree
208	-	0	1.44828 Hartree
209	-	0	1.46199 Hartree
210	-	0	1.46652 Hartree
211	-	0	1.47393 Hartree
212	-	0	1.48307 Hartree
213	-	0	1.49866 Hartree
214	-	0	1.50335 Hartree
215	-	0	1.50772 Hartree
216	-	0	1.51070 Hartree
217	-	0	1.52101 Hartree
218	-	0	1.52663 Hartree
219	-	0	1.53118 Hartree
220	-	0	1.55874 Hartree
221	-	0	1.58476 Hartree
222	-	0	1.63533 Hartree
223	-	0	1.65896 Hartree
224	-	0	1.68826 Hartree
225	-	0	1.71267 Hartree
226	-	0	1.75281 Hartree
227	-	0	1.77035 Hartree
228	-	0	1.81712 Hartree
229	-	0	1.83355 Hartree
230	-	0	1.84404 Hartree
231	-	0	1.84978 Hartree
232	-	0	1.86172 Hartree
233	-	0	1.86596 Hartree
234	-	0	1.88708 Hartree
235	-	0	1.89763 Hartree
236	-	0	1.90483 Hartree
237	-	0	1.91976 Hartree
238	-	0	1.92278 Hartree
239	-	0	1.93566 Hartree
240	-	0	1.93854 Hartree
241	-	0	1.96240 Hartree
242	-	0	1.97339 Hartree
243	-	0	1.99393 Hartree
244	-	0	2.00925 Hartree
245	-	0	2.01734 Hartree
246	-	0	2.04563 Hartree
247	-	0	2.05366 Hartree
248	-	0	2.07255 Hartree
249	-	0	2.09608 Hartree
250	-	0	2.11095 Hartree
251	-	0	2.13134 Hartree
252	-	0	2.13779 Hartree
253	-	0	2.14977 Hartree
254	-	0	2.16961 Hartree
255	-	0	2.17760 Hartree
256	-	0	2.18652 Hartree
257	-	0	2.20670 Hartree
258	-	0	2.21411 Hartree
259	-	0	2.22242 Hartree
260	-	0	2.24187 Hartree
261	-	0	2.25165 Hartree
262	-	0	2.26224 Hartree
263	-	0	2.28766 Hartree
264	-	0	2.29600 Hartree
265	-	0	2.30544 Hartree
266	-	0	2.31992 Hartree
267	-	0	2.32800 Hartree
268	-	0	2.34791 Hartree
269	-	0	2.35143 Hartree
270	-	0	2.35582 Hartree
271	-	0	2.36851 Hartree
272	-	0	2.37397 Hartree
273	-	0	2.39358 Hartree
274	-	0	2.41543 Hartree
275	-	0	2.43040 Hartree
276	-	0	2.47696 Hartree
277	-	0	2.49087 Hartree
278	-	0	2.51624 Hartree
279	-	0	2.54505 Hartree
280	-	0	2.57017 Hartree
281	-	0	2.59206 Hartree
282	-	0	2.60208 Hartree
283	-	0	2.61228 Hartree
284	-	0	2.62380 Hartree
285	-	0	2.68620 Hartree
286	-	0	2.70111 Hartree
287	-	0	2.71839 Hartree
288	-	0	2.72787 Hartree
289	-	0	2.74417 Hartree
290	-	0	2.75329 Hartree
291	-	0	2.77292 Hartree
292	-	0	2.78226 Hartree
293	-	0	2.80418 Hartree
294	-	0	2.81673 Hartree
295	-	0	2.82061 Hartree
296	-	0	2.82747 Hartree
297	-	0	2.83685 Hartree
298	-	0	2.85465 Hartree
299	-	0	2.86567 Hartree
300	-	0	2.89565 Hartree
301	-	0	2.91984 Hartree
302	-	0	2.97455 Hartree
303	-	0	3.04398 Hartree
304	-	0	3.06741 Hartree
305	-	0	3.11023 Hartree
306	-	0	3.13170 Hartree
307	-	0	3.19484 Hartree
308	-	0	3.25230 Hartree
309	-	0	3.55345 Hartree
310	-	0	3.56744 Hartree
311	-	0	3.67083 Hartree
312	-	0	4.04107 Hartree
313	-	0	4.09088 Hartree
314	-	0	4.11886 Hartree
315	-	0	4.12238 Hartree
316	-	0	4.13137 Hartree
317	-	0	4.13730 Hartree
318	-	0	4.16101 Hartree
319	-	0	4.19953 Hartree
320	-	0	4.22819 Hartree
321	-	0	4.28326 Hartree
322	-	0	4.32908 Hartree
323	-	0	4.34714 Hartree
324	-	0	4.35362 Hartree
325	-	0	4.37873 Hartree
326	-	0	4.44531 Hartree
327	-	0	4.49441 Hartree
328	-	0	4.58477 Hartree
329	-	0	4.74191 Hartree
330	-	0	4.82396 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.13244
2	C	0.10604
3	N	-0.24028
4	N	-0.06422
5	N	-0.22349
6	C	-0.10978
7	H	0.24443
8	C	-0.27049
9	C	-0.07215
10	C	-0.22140
11	C	-0.22260
12	C	-0.22904
13	C	-0.22368
14	C	-0.22990
15	H	0.23293
16	H	0.23895
17	H	0.23828
18	H	0.23961
19	H	0.24301
20	H	0.27367
21	H	0.24115
22	O	-0.52902
23	C	0.30028
24	C	-0.29610
25	C	-0.21861
26	C	-0.24859
27	C	-0.22339
28	C	-0.26876
29	H	0.24126
30	H	0.23770
31	H	0.23383
32	H	0.23727
33	H	0.23437
34	H	0.24829
35	H	0.23287

Natural Atomic Orbitals

Display Range		- / 330
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999148767	-10.147724962 Hartree
2	C1 Val(2S)	1.015707574	-0.262338024 Hartree
3	C1 Ryd(3S)	0.001878176	1.390382624 Hartree
4	C1 Ryd(4S)	0.000043346	4.290456696 Hartree
5	C1 Val(2p)	0.830467333	-0.086826687 Hartree
6	C1 Ryd(3p)	0.003935946	0.761789518 Hartree
7	C1 Val(2p)	1.100606592	-0.102557610 Hartree
8	C1 Ryd(3p)	0.002106922	0.604438554 Hartree
9	C1 Val(2p)	1.166832617	-0.117637367 Hartree
10	C1 Ryd(3p)	0.004996928	0.788541342 Hartree
11	C1 Ryd(3d)	0.001465955	2.059284643 Hartree
12	C1 Ryd(3d)	0.001806508	2.183071236 Hartree
13	C1 Ryd(3d)	0.001055143	2.161682202 Hartree
14	C1 Ryd(3d)	0.001602324	2.236394717 Hartree
15	C1 Ryd(3d)	0.000786389	2.052222386 Hartree
16	C2 Cor(1S)	1.998944683	-10.082293257 Hartree
17	C2 Val(2S)	0.866815490	-0.149889128 Hartree
18	C2 Ryd(3S)	0.002339839	0.992651763 Hartree
19	C2 Ryd(4S)	0.000100671	4.162266735 Hartree
20	C2 Val(2p)	0.965162616	-0.058536360 Hartree
21	C2 Ryd(3p)	0.004510494	0.867726829 Hartree
22	C2 Val(2p)	1.070408283	-0.078099339 Hartree
23	C2 Ryd(3p)	0.003051224	0.994645625 Hartree
24	C2 Val(2p)	0.973697928	-0.093816048 Hartree
25	C2 Ryd(3p)	0.004322502	0.788031578 Hartree
26	C2 Ryd(3d)	0.000876898	2.431155172 Hartree
27	C2 Ryd(3d)	0.001006476	2.192487150 Hartree
28	C2 Ryd(3d)	0.000883439	2.241454034 Hartree
29	C2 Ryd(3d)	0.001083222	2.255889032 Hartree
30	C2 Ryd(3d)	0.000757642	2.133385151 Hartree
31	N3 Cor(1S)	1.999242521	-14.235924972 Hartree
32	N3 Val(2S)	1.231589075	-0.530094980 Hartree
33	N3 Ryd(3S)	0.001695811	1.631532422 Hartree
34	N3 Ryd(4S)	0.000027840	3.974459058 Hartree
35	N3 Val(2p)	1.272599277	-0.249701611 Hartree
36	N3 Ryd(3p)	0.001914208	1.129465910 Hartree
37	N3 Val(2p)	1.259216771	-0.236064056 Hartree
38	N3 Ryd(3p)	0.004372251	1.082930188 Hartree
39	N3 Val(2p)	1.459103348	-0.263743420 Hartree
40	N3 Ryd(3p)	0.003905040	0.919446898 Hartree
41	N3 Ryd(3d)	0.001411524	2.232221875 Hartree
42	N3 Ryd(3d)	0.001030600	2.437910932 Hartree
43	N3 Ryd(3d)	0.001272988	2.119944734 Hartree
44	N3 Ryd(3d)	0.001355800	2.418743032 Hartree
45	N3 Ryd(3d)	0.001543588	2.113310214 Hartree
46	N4 Cor(1S)	1.999650471	-14.207436467 Hartree
47	N4 Val(2S)	1.432819429	-0.525956981 Hartree
48	N4 Ryd(3S)	0.004495056	1.290126715 Hartree
49	N4 Ryd(4S)	0.000042644	3.709185033 Hartree
50	N4 Val(2p)	1.192152074	-0.144953359 Hartree
51	N4 Ryd(3p)	0.008842150	0.876671652 Hartree
52	N4 Val(2p)	1.136380865	-0.145887997 Hartree
53	N4 Ryd(3p)	0.006302212	0.822729348 Hartree
54	N4 Val(2p)	1.272074627	-0.190043776 Hartree
55	N4 Ryd(3p)	0.003534330	0.787967374 Hartree
56	N4 Ryd(3d)	0.001532373	2.432737728 Hartree
57	N4 Ryd(3d)	0.001465563	2.387293570 Hartree
58	N4 Ryd(3d)	0.001744252	2.212017030 Hartree
59	N4 Ryd(3d)	0.001463306	2.482168193 Hartree
60	N4 Ryd(3d)	0.001716666	2.202793474 Hartree
61	N5 Cor(1S)	1.999452615	-14.143040009 Hartree
62	N5 Val(2S)	1.341473468	-0.485792274 Hartree
63	N5 Ryd(3S)	0.001458589	1.617877416 Hartree
64	N5 Ryd(4S)	0.000033850	3.969493470 Hartree
65	N5 Val(2p)	1.192960263	-0.144488047 Hartree
66	N5 Ryd(3p)	0.008078715	0.932065719 Hartree
67	N5 Val(2p)	1.520080882	-0.204033880 Hartree
68	N5 Ryd(3p)	0.005590837	0.810611191 Hartree
69	N5 Val(2p)	1.132617628	-0.161737734 Hartree
70	N5 Ryd(3p)	0.003154939	0.857576967 Hartree
71	N5 Ryd(3d)	0.005015718	1.981799623 Hartree
72	N5 Ryd(3d)	0.002622846	2.037486034 Hartree
73	N5 Ryd(3d)	0.003934395	2.087434437 Hartree
74	N5 Ryd(3d)	0.004425687	2.163921457 Hartree
75	N5 Ryd(3d)	0.002591757	1.879409499 Hartree
76	C6 Cor(1S)	1.998884160	-10.043078757 Hartree
77	C6 Val(2S)	0.916341071	-0.129796376 Hartree
78	C6 Ryd(3S)	0.003000179	1.028964882 Hartree
79	C6 Ryd(4S)	0.000145487	3.844463010 Hartree
80	C6 Val(2p)	1.181050999	-0.070714586 Hartree
81	C6 Ryd(3p)	0.005125437	0.944595832 Hartree
82	C6 Val(2p)	0.943211365	-0.028029563 Hartree
83	C6 Ryd(3p)	0.009171312	0.651429554 Hartree
84	C6 Val(2p)	1.044881770	-0.084397845 Hartree
85	C6 Ryd(3p)	0.003797271	0.691751310 Hartree
86	C6 Ryd(3d)	0.000881679	2.470269653 Hartree
87	C6 Ryd(3d)	0.000942748	2.212448471 Hartree
88	C6 Ryd(3d)	0.000639753	2.361382298 Hartree
89	C6 Ryd(3d)	0.001040978	2.388517886 Hartree
90	C6 Ryd(3d)	0.000668184	2.229206871 Hartree
91	H7 Val(1S)	0.754885293	0.080669316 Hartree
92	H7 Ryd(2S)	0.000688092	0.611851012 Hartree
93	C8 Cor(1S)	1.999213189	-10.118391669 Hartree
94	C8 Val(2S)	1.009236054	-0.250355731 Hartree
95	C8 Ryd(3S)	0.001733793	1.384156978 Hartree
96	C8 Ryd(4S)	0.000027171	4.281593788 Hartree
97	C8 Val(2p)	0.906522057	-0.091829286 Hartree
98	C8 Ryd(3p)	0.002471702	0.622038274 Hartree
99	C8 Val(2p)	1.127348444	-0.108055982 Hartree
100	C8 Ryd(3p)	0.003711945	0.634356443 Hartree
101	C8 Val(2p)	1.207368874	-0.124591082 Hartree
102	C8 Ryd(3p)	0.007747026	0.886642484 Hartree
103	C8 Ryd(3d)	0.000851110	2.150592882 Hartree
104	C8 Ryd(3d)	0.001279301	2.102722947 Hartree
105	C8 Ryd(3d)	0.000814236	2.108632264 Hartree
106	C8 Ryd(3d)	0.001169771	2.162328656 Hartree
107	C8 Ryd(3d)	0.000999736	2.140541241 Hartree
108	C9 Cor(1S)	1.998873490	-10.035404898 Hartree
109	C9 Val(2S)	0.856663525	-0.117302960 Hartree
110	C9 Ryd(3S)	0.001222958	1.097285090 Hartree
111	C9 Ryd(4S)	0.000084982	4.257729988 Hartree
112	C9 Val(2p)	1.030938325	-0.102754874 Hartree
113	C9 Ryd(3p)	0.003420483	0.824743578 Hartree
114	C9 Val(2p)	1.054538402	-0.067450189 Hartree
115	C9 Ryd(3p)	0.004360351	1.141969835 Hartree
116	C9 Val(2p)	1.113783943	-0.054207103 Hartree
117	C9 Ryd(3p)	0.005281146	0.991804524 Hartree
118	C9 Ryd(3d)	0.000523845	2.153983558 Hartree
119	C9 Ryd(3d)	0.000624804	2.065910680 Hartree
120	C9 Ryd(3d)	0.000750136	2.459209408 Hartree
121	C9 Ryd(3d)	0.000520497	2.134359621 Hartree
122	C9 Ryd(3d)	0.000561251	2.501310361 Hartree
123	C10 Cor(1S)	1.998851413	-10.027180185 Hartree
124	C10 Val(2S)	0.923496894	-0.134282351 Hartree
125	C10 Ryd(3S)	0.000898083	1.335327178 Hartree
126	C10 Ryd(4S)	0.000065995	3.890051542 Hartree
127	C10 Val(2p)	1.016771775	-0.100653155 Hartree
128	C10 Ryd(3p)	0.001370222	0.690680193 Hartree
129	C10 Val(2p)	1.103214813	-0.055689410 Hartree
130	C10 Ryd(3p)	0.004235190	0.850555006 Hartree
131	C10 Val(2p)	1.164385448	-0.056690000 Hartree
132	C10 Ryd(3p)	0.005216534	1.002456049 Hartree
133	C10 Ryd(3d)	0.000495054	2.163890633 Hartree
134	C10 Ryd(3d)	0.000550632	1.980223012 Hartree
135	C10 Ryd(3d)	0.000731709	2.366740479 Hartree
136	C10 Ryd(3d)	0.000457794	2.182188201 Hartree
137	C10 Ryd(3d)	0.000660956	2.402473346 Hartree
138	C11 Cor(1S)	1.998926983	-10.031164257 Hartree
139	C11 Val(2S)	0.933039804	-0.143457430 Hartree
140	C11 Ryd(3S)	0.000883341	1.374383706 Hartree
141	C11 Ryd(4S)	0.000044128	3.812522206 Hartree
142	C11 Val(2p)	1.002382198	-0.095758704 Hartree
143	C11 Ryd(3p)	0.001276587	0.623203080 Hartree
144	C11 Val(2p)	1.087781618	-0.048102885 Hartree
145	C11 Ryd(3p)	0.004853527	0.761658136 Hartree
146	C11 Val(2p)	1.184479793	-0.062488079 Hartree
147	C11 Ryd(3p)	0.005978154	1.063596170 Hartree
148	C11 Ryd(3d)	0.000464628	2.189391984 Hartree
149	C11 Ryd(3d)	0.000504494	1.945675537 Hartree
150	C11 Ryd(3d)	0.000746668	2.341720834 Hartree
151	C11 Ryd(3d)	0.000488256	2.194543237 Hartree
152	C11 Ryd(3d)	0.000747642	2.316172508 Hartree
153	C12 Cor(1S)	1.998924672	-10.030559365 Hartree
154	C12 Val(2S)	0.935019681	-0.144648686 Hartree
155	C12 Ryd(3S)	0.000798512	1.367569736 Hartree
156	C12 Ryd(4S)	0.000041814	3.814750359 Hartree
157	C12 Val(2p)	1.021453370	-0.100339655 Hartree
158	C12 Ryd(3p)	0.001370943	0.679532185 Hartree
159	C12 Val(2p)	1.178490508	-0.072066295 Hartree
160	C12 Ryd(3p)	0.005154617	1.073307942 Hartree
161	C12 Val(2p)	1.079712012	-0.033920378 Hartree
162	C12 Ryd(3p)	0.005137981	0.691493926 Hartree
163	C12 Ryd(3d)	0.000551550	2.007199970 Hartree
164	C12 Ryd(3d)	0.000557930	2.062220076 Hartree
165	C12 Ryd(3d)	0.000670045	2.376513969 Hartree
166	C12 Ryd(3d)	0.000581346	2.024028770 Hartree
167	C12 Ryd(3d)	0.000573521	2.508066118 Hartree
168	C13 Cor(1S)	1.998923882	-10.031105392 Hartree
169	C13 Val(2S)	0.931818923	-0.143619045 Hartree
170	C13 Ryd(3S)	0.000862598	1.372951122 Hartree
171	C13 Ryd(4S)	0.000045654	3.809620030 Hartree
172	C13 Val(2p)	1.013090254	-0.099089355 Hartree
173	C13 Ryd(3p)	0.001315221	0.653965205 Hartree
174	C13 Val(2p)	1.096849247	-0.050698998 Hartree
175	C13 Ryd(3p)	0.004874319	0.789325689 Hartree
176	C13 Val(2p)	1.167014771	-0.057999153 Hartree
177	C13 Ryd(3p)	0.005967327	1.004022425 Hartree
178	C13 Ryd(3d)	0.000490553	2.148650382 Hartree
179	C13 Ryd(3d)	0.000549945	1.943288943 Hartree
180	C13 Ryd(3d)	0.000727632	2.361159823 Hartree
181	C13 Ryd(3d)	0.000466812	2.175974482 Hartree
182	C13 Ryd(3d)	0.000687790	2.357052458 Hartree
183	C14 Cor(1S)	1.998853454	-10.029347640 Hartree
184	C14 Val(2S)	0.922584459	-0.136849182 Hartree
185	C14 Ryd(3S)	0.000925495	1.355786403 Hartree
186	C14 Ryd(4S)	0.000064118	3.904657403 Hartree
187	C14 Val(2p)	1.020334538	-0.101465268 Hartree
188	C14 Ryd(3p)	0.001443982	0.670828316 Hartree
189	C14 Val(2p)	1.094764445	-0.056646608 Hartree
190	C14 Ryd(3p)	0.003973884	0.796882019 Hartree
191	C14 Val(2p)	1.178562118	-0.064761597 Hartree
192	C14 Ryd(3p)	0.005484117	1.066379358 Hartree
193	C14 Ryd(3d)	0.000461642	2.191339592 Hartree
194	C14 Ryd(3d)	0.000479991	1.967269618 Hartree
195	C14 Ryd(3d)	0.000753608	2.339765259 Hartree
196	C14 Ryd(3d)	0.000486201	2.207616127 Hartree
197	C14 Ryd(3d)	0.000728922	2.369284579 Hartree
198	H15 Val(1S)	0.765884388	0.061507850 Hartree
199	H15 Ryd(2S)	0.001182242	0.594789341 Hartree
200	H16 Val(1S)	0.760085469	0.071710337 Hartree
201	H16 Ryd(2S)	0.000960302	0.567744265 Hartree
202	H17 Val(1S)	0.760778921	0.072976127 Hartree
203	H17 Ryd(2S)	0.000941495	0.569532456 Hartree
204	H18 Val(1S)	0.759429015	0.072334040 Hartree
205	H18 Ryd(2S)	0.000956239	0.568787884 Hartree
206	H19 Val(1S)	0.755709396	0.073161779 Hartree
207	H19 Ryd(2S)	0.001279136	0.587578751 Hartree
208	H20 Val(1S)	0.724359644	0.063581881 Hartree
209	H20 Ryd(2S)	0.001972235	0.645426795 Hartree
210	H21 Val(1S)	0.757073086	0.049252456 Hartree
211	H21 Ryd(2S)	0.001779144	0.646061173 Hartree
212	O22 Cor(1S)	1.999747024	-18.974597435 Hartree
213	O22 Val(2S)	1.581846743	-0.858728626 Hartree
214	O22 Ryd(3S)	0.000765629	2.166284559 Hartree
215	O22 Ryd(4S)	0.000096197	3.632763110 Hartree
216	O22 Val(2p)	1.389782161	-0.296568944 Hartree
217	O22 Ryd(3p)	0.000862616	1.517862830 Hartree
218	O22 Val(2p)	1.826976204	-0.308899382 Hartree
219	O22 Ryd(3p)	0.002249363	1.124347111 Hartree
220	O22 Val(2p)	1.719050437	-0.324588539 Hartree
221	O22 Ryd(3p)	0.002399041	1.226015895 Hartree
222	O22 Ryd(3d)	0.000342940	2.137411956 Hartree
223	O22 Ryd(3d)	0.001284840	2.632217209 Hartree
224	O22 Ryd(3d)	0.001607176	1.978179281 Hartree
225	O22 Ryd(3d)	0.000469218	2.384669882 Hartree
226	O22 Ryd(3d)	0.001536153	2.153835549 Hartree
227	C23 Cor(1S)	1.998461007	-10.089519545 Hartree
228	C23 Val(2S)	0.806459953	-0.096234849 Hartree
229	C23 Ryd(3S)	0.001212411	1.322117085 Hartree
230	C23 Ryd(4S)	0.000156879	3.805889492 Hartree
231	C23 Val(2p)	0.911290502	-0.029096662 Hartree
232	C23 Ryd(3p)	0.004723766	1.024652518 Hartree
233	C23 Val(2p)	0.992506088	-0.101872474 Hartree
234	C23 Ryd(3p)	0.001539140	0.719298331 Hartree
235	C23 Val(2p)	0.968172484	-0.024238541 Hartree
236	C23 Ryd(3p)	0.008951689	0.952714945 Hartree
237	C23 Ryd(3d)	0.001528566	1.983389526 Hartree
238	C23 Ryd(3d)	0.001662222	2.462572765 Hartree
239	C23 Ryd(3d)	0.001238543	2.041766543 Hartree
240	C23 Ryd(3d)	0.000794860	2.440157676 Hartree
241	C23 Ryd(3d)	0.001023024	2.510118748 Hartree
242	C24 Cor(1S)	1.998871107	-10.018143503 Hartree
243	C24 Val(2S)	0.930301300	-0.133645385 Hartree
244	C24 Ryd(3S)	0.000879773	1.316699672 Hartree
245	C24 Ryd(4S)	0.000086164	3.955332474 Hartree
246	C24 Val(2p)	1.191674287	-0.056344761 Hartree
247	C24 Ryd(3p)	0.004551461	1.130723430 Hartree
248	C24 Val(2p)	1.053027584	-0.098766472 Hartree
249	C24 Ryd(3p)	0.000917473	0.665401169 Hartree
250	C24 Val(2p)	1.108777874	-0.038803695 Hartree
251	C24 Ryd(3p)	0.004156285	0.897436745 Hartree
252	C24 Ryd(3d)	0.000461115	1.873163754 Hartree
253	C24 Ryd(3d)	0.000595589	2.496389978 Hartree
254	C24 Ryd(3d)	0.000555258	2.039621260 Hartree
255	C24 Ryd(3d)	0.000616396	2.262932931 Hartree
256	C24 Ryd(3d)	0.000626397	2.499335129 Hartree
257	C25 Cor(1S)	1.998934368	-10.018875507 Hartree
258	C25 Val(2S)	0.930869330	-0.128452596 Hartree
259	C25 Ryd(3S)	0.000951191	1.373960008 Hartree
260	C25 Ryd(4S)	0.000051706	3.849924002 Hartree
261	C25 Val(2p)	1.078730205	-0.019120945 Hartree
262	C25 Ryd(3p)	0.005486134	0.718237943 Hartree
263	C25 Val(2p)	1.000107872	-0.090353006 Hartree
264	C25 Ryd(3p)	0.000756317	0.640783823 Hartree
265	C25 Val(2p)	1.193960816	-0.053436329 Hartree
266	C25 Ryd(3p)	0.005793699	1.138545665 Hartree
267	C25 Ryd(3d)	0.000624959	2.016138383 Hartree
268	C25 Ryd(3d)	0.000695878	2.440126217 Hartree
269	C25 Ryd(3d)	0.000466656	1.886202467 Hartree
270	C25 Ryd(3d)	0.000383796	2.462520718 Hartree
271	C25 Ryd(3d)	0.000801764	2.254746409 Hartree
272	C26 Cor(1S)	1.998908088	-10.011041804 Hartree
273	C26 Val(2S)	0.931848325	-0.125577288 Hartree
274	C26 Ryd(3S)	0.000776018	1.411452676 Hartree
275	C26 Ryd(4S)	0.000032200	3.810890020 Hartree
276	C26 Val(2p)	1.157848705	-0.037726940 Hartree
277	C26 Ryd(3p)	0.005546472	0.987027734 Hartree
278	C26 Val(2p)	1.023037593	-0.087863728 Hartree
279	C26 Ryd(3p)	0.001007039	0.636437688 Hartree
280	C26 Val(2p)	1.121388724	-0.031810985 Hartree
281	C26 Ryd(3p)	0.005291003	0.855756795 Hartree
282	C26 Ryd(3d)	0.000508918	1.915379816 Hartree
283	C26 Ryd(3d)	0.000777317	2.421885014 Hartree
284	C26 Ryd(3d)	0.000507097	2.001008047 Hartree
285	C26 Ryd(3d)	0.000526000	2.319622919 Hartree
286	C26 Ryd(3d)	0.000588542	2.407241833 Hartree
287	C27 Cor(1S)	1.998920065	-10.017496342 Hartree
288	C27 Val(2S)	0.932228743	-0.128129834 Hartree
289	C27 Ryd(3S)	0.000824445	1.379979328 Hartree
290	C27 Ryd(4S)	0.000055971	3.832003107 Hartree
291	C27 Val(2p)	1.184544323	-0.046860189 Hartree
292	C27 Ryd(3p)	0.005700797	1.095149710 Hartree
293	C27 Val(2p)	0.997078776	-0.088949235 Hartree
294	C27 Ryd(3p)	0.000729461	0.626119156 Hartree
295	C27 Val(2p)	1.094992397	-0.026737651 Hartree
296	C27 Ryd(3p)	0.005317479	0.772388326 Hartree
297	C27 Ryd(3d)	0.000488707	1.877562531 Hartree
298	C27 Ryd(3d)	0.000750761	2.429387726 Hartree
299	C27 Ryd(3d)	0.000569833	2.041447231 Hartree
300	C27 Ryd(3d)	0.000619815	2.266992370 Hartree
301	C27 Ryd(3d)	0.000573381	2.448607477 Hartree
302	C28 Cor(1S)	1.998890549	-10.014748413 Hartree
303	C28 Val(2S)	0.932852976	-0.132319866 Hartree
304	C28 Ryd(3S)	0.001086896	1.300053509 Hartree
305	C28 Ryd(4S)	0.000084797	3.958203454 Hartree
306	C28 Val(2p)	1.080334742	-0.026206984 Hartree
307	C28 Ryd(3p)	0.004797739	0.776249059 Hartree
308	C28 Val(2p)	1.040378222	-0.093964688 Hartree
309	C28 Ryd(3p)	0.001002374	0.655267526 Hartree
310	C28 Val(2p)	1.201043333	-0.056843005 Hartree
311	C28 Ryd(3p)	0.005432785	1.163138718 Hartree
312	C28 Ryd(3d)	0.000542476	2.028074147 Hartree
313	C28 Ryd(3d)	0.000568866	2.446461591 Hartree
314	C28 Ryd(3d)	0.000502436	1.891012026 Hartree
315	C28 Ryd(3d)	0.000431722	2.500255840 Hartree
316	C28 Ryd(3d)	0.000805332	2.265772289 Hartree
317	H29 Val(1S)	0.757305886	0.084065983 Hartree
318	H29 Ryd(2S)	0.001430910	0.600267210 Hartree
319	H30 Val(1S)	0.761363853	0.084110123 Hartree
320	H30 Ryd(2S)	0.000932546	0.581458337 Hartree
321	H31 Val(1S)	0.765248789	0.084427891 Hartree
322	H31 Ryd(2S)	0.000924204	0.582484802 Hartree
323	H32 Val(1S)	0.761779820	0.083141780 Hartree
324	H32 Ryd(2S)	0.000945286	0.582431410 Hartree
325	H33 Val(1S)	0.764516534	0.075490480 Hartree
326	H33 Ryd(2S)	0.001115344	0.670330457 Hartree
327	H34 Val(1S)	0.750439898	0.050921784 Hartree
328	H34 Ryd(2S)	0.001271862	0.686855778 Hartree
329	H35 Val(1S)	0.765179328	0.047739159 Hartree
330	H35 Ryd(2S)	0.001949315	0.736346269 Hartree

Natural Hybrid Orbitals

Display Range		- / 330
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.07%)p2.44(70.87%)d0.00(0.06%)	0.982467676	-0.117233060 Hartree
2	BD(1)C2(C1) 2s(35.32%)p1.83(64.65%)d0.00(0.03%)	1.036982570	-0.145910748 Hartree
3	BD(1)C1(O22) 1s(21.03%)p3.74(78.73%)d0.01(0.24%)	0.659431830	-0.076946246 Hartree
4	BD(1)O22(C1) 22s(29.61%)p2.38(70.33%)d0.00(0.07%)	1.347951972	-0.465626734 Hartree
5	BD(1)C1(H34) 1s(24.17%)p3.14(75.76%)d0.00(0.07%)	1.237053372	-0.169747088 Hartree
6	BD(1)H34(C1) 34s(100.00%)	0.750431675	0.052821597 Hartree
7	BD(1)C1(H35) 1s(25.76%)p2.88(74.18%)d0.00(0.07%)	1.242975766	-0.176015127 Hartree
8	BD(1)H35(C1) 35s(100.00%)	0.765154475	0.050988645 Hartree
9	BD(1)C2(N3) 2s(28.01%)p2.57(71.88%)d0.00(0.11%)	0.792213102	-0.034426007 Hartree
10	BD(1)N3(C2) 3s(31.99%)p2.12(67.96%)d0.00(0.05%)	1.227720429	-0.320282259 Hartree
11	BD(1)C2(C6) 2s(36.58%)p1.73(63.38%)d0.00(0.04%)	1.032305206	-0.058093802 Hartree
12	BD(1)C6(C2) 6s(36.69%)p1.72(63.26%)d0.00(0.05%)	0.975412381	-0.033020290 Hartree
13	BD(2)C2(C6) 2s(0.05%)p99.99(99.87%)d1.43(0.07%)	1.018113464	-0.125894564 Hartree
14	BD(2)C6(C2) 6s(0.01%)p99.99(99.91%)d6.75(0.08%)	1.039745441	-0.108320536 Hartree
15	BD(1)N3(N4) 3s(24.60%)p3.06(75.30%)d0.00(0.10%)	1.135124445	-0.286201389 Hartree
16	BD(1)N4(N3) 4s(22.33%)p3.47(77.50%)d0.01(0.17%)	0.914816056	-0.180232868 Hartree
17	BD(1)N3(C8) 3s(29.79%)p2.36(70.18%)d0.00(0.03%)	1.241956174	-0.340422742 Hartree
18	BD(1)C8(N3) 8s(23.24%)p3.30(76.61%)d0.01(0.15%)	0.750268673	-0.081093255 Hartree
19	BD(1)N4(N5) 4s(32.46%)p2.08(67.46%)d0.00(0.08%)	0.994604922	-0.181935690 Hartree
20	BD(1)N5(N4) 5s(29.23%)p2.41(70.42%)d0.01(0.35%)	1.004930139	-0.186660972 Hartree
21	BD(2)N4(N5) 4s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.184660018	-0.187830757 Hartree
22	BD(2)N5(N4) 5s(0.06%)p99.99(99.42%)d8.53(0.52%)	1.126086612	-0.173394350 Hartree
23	BD(1)N5(C6) 5s(39.61%)p1.52(60.12%)d0.01(0.27%)	1.173032544	-0.255185408 Hartree
24	BD(1)C6(N5) 6s(30.57%)p2.27(69.37%)d0.00(0.06%)	0.834223805	0.022413696 Hartree
25	BD(1)C6(H7) 6s(32.69%)p2.06(67.27%)d0.00(0.04%)	1.245314970	-0.162513397 Hartree
26	BD(1)H7(C6) 7s(100.00%)	0.754882152	0.081736835 Hartree
27	BD(1)C8(C9) 8s(28.87%)p2.46(71.08%)d0.00(0.05%)	0.995866363	-0.112835312 Hartree
28	BD(1)C9(C8) 9s(29.39%)p2.40(70.58%)d0.00(0.03%)	1.006634120	-0.118543588 Hartree
29	BD(1)C8(H20) 8s(23.06%)p3.33(76.88%)d0.00(0.06%)	1.264165312	-0.173395497 Hartree
30	BD(1)H20(C8) 20s(100.00%)	0.724346648	0.065989571 Hartree
31	BD(1)C8(H21) 8s(24.90%)p3.01(75.04%)d0.00(0.06%)	1.246920427	-0.178246728 Hartree
32	BD(1)H21(C8) 21s(100.00%)	0.757056201	0.051858030 Hartree
33	BD(1)C9(C10) 9s(35.08%)p1.85(64.89%)d0.00(0.04%)	1.016249725	-0.052777756 Hartree
34	BD(1)C10(C9) 10s(35.98%)p1.78(63.98%)d0.00(0.04%)	0.979288261	-0.028415490 Hartree
35	BD(1)C9(C14) 9s(35.50%)p1.82(64.47%)d0.00(0.03%)	1.015393128	-0.051673710 Hartree
36	BD(1)C14(C9) 14s(36.15%)p1.76(63.81%)d0.00(0.04%)	0.980880374	-0.029722113 Hartree
37	BD(2)C9(C14) 9s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.020122491	-0.110526471 Hartree
38	BD(2)C14(C9) 14s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.005975838	-0.111394222 Hartree
39	BD(1)C10(C11) 10s(36.35%)p1.75(63.61%)d0.00(0.04%)	1.001907482	-0.038661752 Hartree
40	BD(1)C11(C10) 11s(36.06%)p1.77(63.90%)d0.00(0.04%)	0.990579412	-0.032443577 Hartree
41	BD(2)C10(C11) 10s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.991878542	-0.107953049 Hartree
42	BD(2)C11(C10) 11s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.988553690	-0.106467615 Hartree
43	BD(1)C10(H19) 10s(27.65%)p2.62(72.31%)d0.00(0.04%)	1.239158655	-0.151765971 Hartree
44	BD(1)H19(C10) 19s(100.00%)	0.755704170	0.074526203 Hartree
45	BD(1)C11(C12) 11s(36.04%)p1.77(63.92%)d0.00(0.04%)	0.998195756	-0.037643362 Hartree
46	BD(1)C12(C11) 12s(36.10%)p1.77(63.86%)d0.00(0.04%)	0.997118785	-0.036728814 Hartree
47	BD(1)C11(H18) 11s(27.89%)p2.58(72.06%)d0.00(0.04%)	1.235884282	-0.151255708 Hartree
48	BD(1)H18(C11) 18s(100.00%)	0.759426471	0.073290144 Hartree
49	BD(1)C12(C13) 12s(36.08%)p1.77(63.88%)d0.00(0.04%)	0.996069108	-0.036303036 Hartree
50	BD(1)C13(C12) 13s(36.14%)p1.77(63.82%)d0.00(0.04%)	0.998866411	-0.038263729 Hartree
51	BD(2)C12(C13) 12s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.992263507	-0.106436944 Hartree
52	BD(2)C13(C12) 13s(0.00%)p1.00(99.94%)d0.00(0.05%)	0.991142365	-0.107030684 Hartree
53	BD(1)C12(H17) 12s(27.81%)p2.59(72.15%)d0.00(0.04%)	1.234689927	-0.149734533 Hartree
54	BD(1)H17(C12) 17s(100.00%)	0.760776436	0.073922705 Hartree
55	BD(1)C13(C14) 13s(36.04%)p1.77(63.92%)d0.00(0.04%)	0.989288412	-0.033457165 Hartree
56	BD(1)C14(C13) 14s(36.33%)p1.75(63.63%)d0.00(0.04%)	1.003545127	-0.042329158 Hartree
57	BD(1)C13(H16) 13s(27.80%)p2.60(72.16%)d0.00(0.04%)	1.234955075	-0.150951792 Hartree
58	BD(1)H16(C13) 16s(100.00%)	0.760083040	0.072645011 Hartree
59	BD(1)C14(H15) 14s(27.50%)p2.64(72.46%)d0.00(0.04%)	1.230373769	-0.155305637 Hartree
60	BD(1)H15(C14) 15s(100.00%)	0.765879720	0.062793470 Hartree
61	BD(1)O22(C23) 22s(32.77%)p2.05(67.17%)d0.00(0.07%)	1.349992096	-0.470868907 Hartree
62	BD(1)C23(O22) 23s(24.74%)p3.03(75.07%)d0.01(0.19%)	0.676092454	-0.048122110 Hartree
63	BD(1)C23(C24) 23s(37.86%)p1.64(62.11%)d0.00(0.03%)	1.002750197	-0.041674096 Hartree
64	BD(1)C24(C23) 24s(35.66%)p1.80(64.30%)d0.00(0.04%)	1.003597221	-0.044784626 Hartree
65	BD(2)C23(C24) 23s(0.02%)p99.99(99.92%)d2.71(0.06%)	0.997851117	-0.106212199 Hartree
66	BD(2)C24(C23) 24s(0.00%)p1.00(99.94%)d0.00(0.05%)	1.052586766	-0.100139292 Hartree
67	BD(1)C23(C28) 23s(37.19%)p1.69(62.78%)d0.00(0.03%)	1.006229755	-0.039518791 Hartree
68	BD(1)C28(C23) 28s(35.82%)p1.79(64.14%)d0.00(0.04%)	0.989440705	-0.037071353 Hartree
69	BD(1)C24(C25) 24s(37.47%)p1.67(62.49%)d0.00(0.04%)	1.005426329	-0.027586510 Hartree
70	BD(1)C25(C24) 25s(35.92%)p1.78(64.03%)d0.00(0.04%)	0.983451317	-0.019154547 Hartree
71	BD(1)C24(H33) 24s(26.84%)p2.72(73.12%)d0.00(0.04%)	1.226336937	-0.135357109 Hartree
72	BD(1)H33(C24) 33s(100.00%)	0.764513962	0.076468323 Hartree
73	BD(1)C25(C26) 25s(36.16%)p1.76(63.80%)d0.00(0.04%)	0.999530267	-0.022081053 Hartree
74	BD(1)C26(C25) 26s(36.01%)p1.78(63.95%)d0.00(0.04%)	0.995538104	-0.018970735 Hartree
75	BD(2)C25(C26) 25s(0.00%)p1.00(99.94%)d0.00(0.05%)	0.993468623	-0.091734404 Hartree
76	BD(2)C26(C25) 26s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.017966131	-0.089931769 Hartree
77	BD(1)C25(H32) 25s(27.91%)p2.58(72.05%)d0.00(0.04%)	1.232562426	-0.136558243 Hartree
78	BD(1)H32(C25) 32s(100.00%)	0.761777655	0.084025223 Hartree
79	BD(1)C26(C27) 26s(35.91%)p1.78(64.05%)d0.00(0.04%)	0.995486012	-0.018117801 Hartree
80	BD(1)C27(C26) 27s(36.12%)p1.77(63.84%)d0.00(0.04%)	0.999733396	-0.021321136 Hartree
81	BD(1)C26(H31) 26s(28.06%)p2.56(71.89%)d0.00(0.04%)	1.230727238	-0.134056000 Hartree
82	BD(1)H31(C26) 31s(100.00%)	0.765246635	0.085303682 Hartree
83	BD(1)C27(C28) 27s(35.81%)p1.79(64.15%)d0.00(0.04%)	0.987786804	-0.019666345 Hartree
84	BD(1)C28(C27) 28s(37.44%)p1.67(62.52%)d0.00(0.04%)	1.001219512	-0.024948513 Hartree
85	BD(2)C27(C28) 27s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.993798458	-0.091494452 Hartree
86	BD(2)C28(C27) 28s(0.01%)p1.00(99.94%)d0.00(0.05%)	1.034627042	-0.095312988 Hartree
87	BD(1)C27(H30) 27s(28.06%)p2.56(71.90%)d0.00(0.04%)	1.232887474	-0.136651979 Hartree
88	BD(1)H30(C27) 30s(100.00%)	0.761361644	0.085002825 Hartree
89	BD(1)C28(H29) 28s(26.72%)p2.74(73.24%)d0.00(0.04%)	1.233977933	-0.131356162 Hartree
90	BD(1)H29(C28) 29s(100.00%)	0.757301249	0.085375263 Hartree
91	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999152072	-10.147799303 Hartree
92	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998945410	-10.082742070 Hartree
93	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999229392	-14.235494286 Hartree
94	CR(1)N4 s(100.00%)p0.00(0.00%)	1.999648983	-14.207926781 Hartree
95	CR(1)N5 s(100.00%)	1.999453160	-14.143480911 Hartree
96	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998896439	-10.043497591 Hartree
97	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999207706	-10.118118241 Hartree
98	CR(1)C9 s(100.00%)p0.00(0.00%)	1.998870722	-10.035669183 Hartree
99	CR(1)C10 s(100.00%)p0.00(0.00%)	1.998857645	-10.027612325 Hartree
100	CR(1)C11 s(100.00%)p0.00(0.00%)	1.998932430	-10.031562918 Hartree
101	CR(1)C12 s(100.00%)p0.00(0.00%)	1.998929749	-10.030987959 Hartree
102	CR(1)C13 s(100.00%)p0.00(0.00%)	1.998929159	-10.031515010 Hartree
103	CR(1)C14 s(100.00%)p0.00(0.00%)	1.998859864	-10.029787815 Hartree
104	CR(1)O22 s(100.00%)	1.999746863	-18.975177570 Hartree
105	CR(1)C23 s(100.00%)p0.00(0.00%)	1.998461663	-10.089991261 Hartree
106	CR(1)C24 s(100.00%)p0.00(0.00%)	1.998872167	-10.018720674 Hartree
107	CR(1)C25 s(100.00%)p0.00(0.00%)	1.998940954	-10.019216586 Hartree
108	CR(1)C26 s(100.00%)p0.00(0.00%)	1.998913567	-10.011471795 Hartree
109	CR(1)C27 s(100.00%)p0.00(0.00%)	1.998926535	-10.017861749 Hartree
110	CR(1)C28 s(100.00%)p0.00(0.00%)	1.998892832	-10.015136758 Hartree
111	LP(1)N3 s(13.52%)p6.39(86.42%)d0.00(0.06%)	1.623772567	-0.325928741 Hartree
112	LP(1)N4 s(45.44%)p1.20(54.50%)d0.00(0.05%)	1.956137100	-0.421968129 Hartree
113	LP(1)N5 s(31.05%)p2.21(68.73%)d0.01(0.22%)	1.908301601	-0.360586654 Hartree
114	LP(1)O22 s(36.98%)p1.70(62.96%)d0.00(0.06%)	1.962566988	-0.535041204 Hartree
115	LP(2)O22 s(0.61%)p99.99(99.30%)d0.14(0.08%)	1.862206782	-0.314013553 Hartree
116	RY*(1)C1 s(0.71%)p99.99(89.28%)d14.06(10.01%)	0.004319729	0.801685036 Hartree
117	RY*(2)C1 s(3.46%)p22.83(78.89%)d5.11(17.65%)	0.002670189	1.219229860 Hartree
118	RY*(3)C1 s(19.52%)p0.52(10.19%)d3.60(70.30%)	0.001702661	1.774364988 Hartree
119	RY*(4)C1 s(0.10%)p99.99(85.05%)d99.99(14.85%)	0.001154538	0.822557757 Hartree
120	RY*(5)C1 s(1.02%)p13.25(13.51%)d83.80(85.47%)	0.000537237	1.905295846 Hartree
121	RY*(6)C1 s(54.74%)p0.02(1.02%)d0.81(44.23%)	0.000514339	1.752568456 Hartree
122	RY*(7)C1 s(9.94%)p1.24(12.37%)d7.82(77.69%)	0.000339510	1.882131897 Hartree
123	RY*(8)C1 s(12.26%)p0.61(7.50%)d6.55(80.25%)	0.000091769	2.135415388 Hartree
124	RY*(9)C1 s(96.56%)p0.01(0.74%)d0.03(2.70%)	0.000013311	4.134325261 Hartree
125	RY*(10)C1 s(1.67%)p1.15(1.92%)d57.86(96.41%)	0.000016523	2.071345601 Hartree
126	RY*(1)C2 s(3.13%)p27.01(84.64%)d3.90(12.23%)	0.004524974	1.132715662 Hartree
127	RY*(2)C2 s(22.05%)p3.14(69.30%)d0.39(8.64%)	0.004454190	0.981868462 Hartree
128	RY*(3)C2 s(4.71%)p18.06(84.96%)d2.20(10.33%)	0.003124638	0.930820035 Hartree
129	RY*(4)C2 s(61.65%)p0.58(35.65%)d0.04(2.69%)	0.001360692	1.052233038 Hartree
130	RY*(5)C2 s(3.69%)p1.81(6.68%)d24.30(89.64%)	0.000851359	1.928869028 Hartree
131	RY*(6)C2 s(0.54%)p8.32(4.51%)d99.99(94.95%)	0.000421592	1.995226454 Hartree
132	RY*(7)C2 s(1.69%)p1.85(3.13%)d56.27(95.18%)	0.000332821	2.439863123 Hartree
133	RY*(8)C2 s(6.99%)p1.49(10.40%)d11.81(82.60%)	0.000225813	2.197746502 Hartree
134	RY*(9)C2 s(92.22%)p0.01(0.65%)d0.08(7.13%)	0.000068968	4.043247427 Hartree
135	RY*(10)C2 s(3.35%)p0.09(0.29%)d28.74(96.35%)	0.000036609	2.341536396 Hartree
136	RY*(1)N3 s(0.06%)p99.99(90.55%)d99.99(9.39%)	0.004545719	1.153093124 Hartree
137	RY*(2)N3 s(16.90%)p3.35(56.56%)d1.57(26.54%)	0.003361939	1.273479349 Hartree
138	RY*(3)N3 s(43.97%)p0.66(28.80%)d0.62(27.23%)	0.001712495	1.623030516 Hartree
139	RY*(4)N3 s(1.49%)p23.63(35.21%)d42.47(63.30%)	0.001373237	1.675308141 Hartree
140	RY*(5)N3 s(14.99%)p0.31(4.68%)d5.36(80.33%)	0.000598652	2.173500592 Hartree
141	RY*(6)N3 s(17.38%)p2.37(41.20%)d2.38(41.42%)	0.000387634	1.695133657 Hartree
142	RY*(7)N3 s(2.35%)p0.64(1.51%)d40.94(96.14%)	0.000278393	2.363507821 Hartree
143	RY*(8)N3 s(2.82%)p10.20(28.77%)d24.25(68.41%)	0.000171322	1.947983762 Hartree
144	RY*(9)N3 s(1.82%)p6.95(12.63%)d47.10(85.55%)	0.000036441	2.149388671 Hartree
145	RY*(10)N3 s(98.33%)p0.00(0.23%)d0.01(1.45%)	0.000011802	3.998340008 Hartree
146	RY*(1)N4 s(2.85%)p29.05(82.75%)d5.06(14.41%)	0.006872873	1.056246420 Hartree
147	RY*(2)N4 s(0.61%)p99.99(86.08%)d21.66(13.30%)	0.002923518	1.021500918 Hartree
148	RY*(3)N4 s(3.34%)p26.08(87.13%)d2.85(9.53%)	0.002597303	0.934042246 Hartree
149	RY*(4)N4 s(1.65%)p6.54(10.78%)d53.13(87.57%)	0.001051570	2.048890854 Hartree
150	RY*(5)N4 s(86.52%)p0.07(5.66%)d0.09(7.82%)	0.000530714	1.273842159 Hartree
151	RY*(6)N4 s(1.48%)p2.19(3.24%)d64.35(95.27%)	0.000287272	2.489707660 Hartree
152	RY*(7)N4 s(11.62%)p0.94(10.91%)d6.66(77.46%)	0.000038965	2.221573420 Hartree
153	RY*(8)N4 s(1.05%)p7.52(7.93%)d86.39(91.02%)	0.000032411	2.415115350 Hartree
154	RY*(9)N4 s(76.50%)p0.02(1.73%)d0.28(21.76%)	0.000002791	3.382633469 Hartree
155	RY*(10)N4 s(14.13%)p0.32(4.54%)d5.76(81.33%)	0.000011520	2.325753268 Hartree
156	RY*(1)N5 s(0.64%)p99.99(81.33%)d28.05(18.03%)	0.006391288	0.996409269 Hartree
157	RY*(2)N5 s(1.74%)p52.26(90.68%)d4.37(7.59%)	0.002502129	0.969209424 Hartree
158	RY*(3)N5 s(0.56%)p6.11(3.42%)d99.99(96.02%)	0.001439917	1.764014093 Hartree
159	RY*(4)N5 s(1.86%)p41.41(76.83%)d11.49(21.31%)	0.000697549	0.989152540 Hartree
160	RY*(5)N5 s(4.50%)p4.50(20.23%)d16.73(75.27%)	0.000481137	1.921387076 Hartree
161	RY*(6)N5 s(86.15%)p0.05(4.45%)d0.11(9.41%)	0.000099812	1.528978195 Hartree
162	RY*(7)N5 s(8.25%)p0.16(1.29%)d10.96(90.46%)	0.000050178	2.476392165 Hartree
163	RY*(8)N5 s(87.75%)p0.01(0.64%)d0.13(11.61%)	0.000003896	3.667150106 Hartree
164	RY*(9)N5 s(6.21%)p1.66(10.29%)d13.43(83.49%)	0.000010258	2.094196528 Hartree
165	RY*(10)N5 s(2.39%)p5.08(12.15%)d35.76(85.46%)	0.000011969	1.911002767 Hartree
166	RY*(1)C6 s(12.24%)p6.36(77.88%)d0.81(9.88%)	0.008272197	0.996868237 Hartree
167	RY*(2)C6 s(4.90%)p18.84(92.25%)d0.58(2.86%)	0.004467642	0.882203205 Hartree
168	RY*(3)C6 s(0.09%)p99.99(69.49%)d99.99(30.43%)	0.001507056	1.083898062 Hartree
169	RY*(4)C6 s(67.62%)p0.32(21.42%)d0.16(10.96%)	0.000928843	1.088279470 Hartree
170	RY*(5)C6 s(0.70%)p35.37(24.75%)d99.99(74.55%)	0.000682519	1.753862631 Hartree
171	RY*(6)C6 s(16.22%)p0.18(2.95%)d4.98(80.83%)	0.000145845	2.354554093 Hartree
172	RY*(7)C6 s(52.55%)p0.06(3.05%)d0.84(44.40%)	0.000094622	3.439660616 Hartree
173	RY*(8)C6 s(14.35%)p0.22(3.09%)d5.75(82.57%)	0.000049768	2.687678665 Hartree
174	RY*(9)C6 s(25.72%)p0.06(1.60%)d2.83(72.68%)	0.000019121	2.474651832 Hartree
175	RY*(10)C6 s(5.66%)p0.66(3.71%)d16.02(90.64%)	0.000021741	2.030293947 Hartree
176	RY*(1)H7 s(100.00%)	0.000691233	0.610783494 Hartree
177	RY*(1)C8 s(0.02%)p99.99(95.74%)d99.99(4.24%)	0.006883634	1.009036804 Hartree
178	RY*(2)C8 s(5.93%)p14.49(85.91%)d1.38(8.16%)	0.003799912	0.779374129 Hartree
179	RY*(3)C8 s(30.48%)p1.12(34.23%)d1.16(35.29%)	0.001530538	1.351326853 Hartree
180	RY*(4)C8 s(16.63%)p3.13(52.12%)d1.88(31.25%)	0.000837952	1.205472582 Hartree
181	RY*(5)C8 s(2.82%)p4.27(12.04%)d30.17(85.14%)	0.000425651	1.981892254 Hartree
182	RY*(6)C8 s(16.98%)p0.39(6.56%)d4.50(76.46%)	0.000378978	1.788496345 Hartree
183	RY*(7)C8 s(25.08%)p0.32(8.03%)d2.67(66.89%)	0.000126431	2.032399179 Hartree
184	RY*(8)C8 s(9.43%)p0.34(3.19%)d9.27(87.38%)	0.000057576	2.315004101 Hartree
185	RY*(9)C8 s(87.95%)p0.01(0.69%)d0.13(11.36%)	0.000011090	4.012599491 Hartree
186	RY*(10)C8 s(4.59%)p0.41(1.90%)d20.37(93.51%)	0.000014167	1.968469500 Hartree
187	RY*(1)C9 s(2.23%)p40.81(91.19%)d2.94(6.57%)	0.005484148	1.294208913 Hartree
188	RY*(2)C9 s(1.60%)p59.21(94.62%)d2.37(3.78%)	0.004800458	1.101297819 Hartree
189	RY*(3)C9 s(8.25%)p10.67(87.96%)d0.46(3.80%)	0.002507424	0.844668639 Hartree
190	RY*(4)C9 s(10.17%)p0.06(0.58%)d8.77(89.24%)	0.000766538	1.891323249 Hartree
191	RY*(5)C9 s(75.62%)p0.12(9.24%)d0.20(15.13%)	0.000690583	1.199490529 Hartree
192	RY*(6)C9 s(1.36%)p4.10(5.56%)d68.66(93.08%)	0.000257364	2.089620235 Hartree
193	RY*(7)C9 s(1.88%)p1.39(2.62%)d50.81(95.50%)	0.000189445	2.274979300 Hartree
194	RY*(8)C9 s(48.18%)p0.06(2.77%)d1.02(49.05%)	0.000099366	3.415435484 Hartree
195	RY*(9)C9 s(30.97%)p0.18(5.45%)d2.05(63.59%)	0.000058906	2.870729050 Hartree
196	RY*(10)C9 s(19.77%)p0.01(0.12%)d4.05(80.11%)	0.000023717	2.638624110 Hartree
197	RY*(1)C10 s(0.01%)p99.99(92.54%)d99.99(7.45%)	0.005358831	1.302540559 Hartree
198	RY*(2)C10 s(0.46%)p99.99(97.04%)d5.40(2.49%)	0.003069673	0.784835367 Hartree
199	RY*(3)C10 s(0.02%)p99.99(44.05%)d99.99(55.93%)	0.000727138	1.376813736 Hartree
200	RY*(4)C10 s(4.08%)p11.32(46.13%)d12.21(49.79%)	0.000542468	1.293964284 Hartree
201	RY*(5)C10 s(94.45%)p0.02(2.20%)d0.04(3.36%)	0.000381306	1.162198843 Hartree
202	RY*(6)C10 s(2.18%)p0.94(2.06%)d43.84(95.76%)	0.000113138	2.440581061 Hartree
203	RY*(7)C10 s(58.95%)p0.03(1.52%)d0.67(39.52%)	0.000059930	3.348280323 Hartree
204	RY*(8)C10 s(18.53%)p0.34(6.31%)d4.06(75.15%)	0.000023324	2.588452793 Hartree
205	RY*(9)C10 s(17.76%)p0.04(0.70%)d4.59(81.53%)	0.000018097	2.649092155 Hartree
206	RY*(10)C10 s(3.57%)p2.13(7.60%)d24.91(88.83%)	0.000018021	1.897740006 Hartree
207	RY*(1)C11 s(0.34%)p99.99(91.58%)d23.53(8.08%)	0.005241505	1.297619094 Hartree
208	RY*(2)C11 s(0.25%)p99.99(98.70%)d4.23(1.05%)	0.003443997	0.697452572 Hartree
209	RY*(3)C11 s(0.00%)p1.00(6.65%)d14.04(93.35%)	0.000675615	1.887616255 Hartree
210	RY*(4)C11 s(0.33%)p99.99(82.62%)d50.98(17.04%)	0.000500019	0.801941784 Hartree
211	RY*(5)C11 s(98.42%)p0.01(0.60%)d0.01(0.99%)	0.000373361	1.199868823 Hartree
212	RY*(6)C11 s(0.08%)p13.44(1.10%)d99.99(98.82%)	0.000136204	2.425739421 Hartree
213	RY*(7)C11 s(51.67%)p0.01(0.28%)d0.93(48.05%)	0.000054842	3.380166821 Hartree
214	RY*(8)C11 s(7.12%)p1.13(8.05%)d11.92(84.83%)	0.000016340	2.246869544 Hartree
215	RY*(9)C11 s(41.06%)p0.01(0.22%)d1.43(58.73%)	0.000008346	2.929374086 Hartree
216	RY*(10)C11 s(0.74%)p13.98(10.38%)d99.99(88.88%)	0.000002020	1.734620824 Hartree
217	RY*(1)C12 s(0.64%)p99.99(90.84%)d13.40(8.53%)	0.005118436	1.307511557 Hartree
218	RY*(2)C12 s(0.00%)p1.00(98.91%)d0.01(1.09%)	0.003128889	0.693783222 Hartree
219	RY*(3)C12 s(0.01%)p1.00(7.28%)d12.74(92.72%)	0.000646082	1.877638194 Hartree
220	RY*(4)C12 s(0.00%)p1.00(82.95%)d0.21(17.04%)	0.000553685	0.802477480 Hartree
221	RY*(5)C12 s(98.30%)p0.00(0.23%)d0.01(1.47%)	0.000305254	1.195338222 Hartree
222	RY*(6)C12 s(0.00%)p1.00(1.15%)d86.12(98.85%)	0.000136630	2.424804057 Hartree
223	RY*(7)C12 s(50.40%)p0.00(0.15%)d0.98(49.46%)	0.000054995	3.368188532 Hartree
224	RY*(8)C12 s(4.47%)p1.70(7.62%)d19.65(87.91%)	0.000005802	2.002670685 Hartree
225	RY*(9)C12 s(5.24%)p1.45(7.60%)d16.65(87.17%)	0.000006657	2.033521433 Hartree
226	RY*(10)C12 s(40.96%)p0.08(3.45%)d1.36(55.60%)	0.000010998	2.877406575 Hartree
227	RY*(1)C13 s(0.38%)p99.99(91.72%)d20.62(7.90%)	0.005302997	1.296117305 Hartree
228	RY*(2)C13 s(0.18%)p99.99(98.70%)d6.22(1.12%)	0.003419896	0.697319690 Hartree
229	RY*(3)C13 s(0.02%)p99.99(15.82%)d99.99(84.16%)	0.000674963	1.762513570 Hartree
230	RY*(4)C13 s(0.33%)p99.99(73.74%)d78.67(25.94%)	0.000532214	0.925636125 Hartree
231	RY*(5)C13 s(98.46%)p0.01(0.60%)d0.01(0.95%)	0.000358200	1.189599788 Hartree
232	RY*(6)C13 s(0.28%)p4.15(1.17%)d99.99(98.54%)	0.000132983	2.422274223 Hartree
233	RY*(7)C13 s(52.65%)p0.00(0.16%)d0.90(47.19%)	0.000054296	3.384082593 Hartree
234	RY*(8)C13 s(2.34%)p3.43(8.03%)d38.26(89.63%)	0.000016825	2.182776772 Hartree
235	RY*(9)C13 s(45.31%)p0.00(0.07%)d1.21(54.62%)	0.000009976	3.010919739 Hartree
236	RY*(10)C13 s(0.06%)p99.99(10.16%)d99.99(89.78%)	0.000001158	1.723477193 Hartree
237	RY*(1)C14 s(0.20%)p99.99(91.92%)d38.75(7.87%)	0.005299033	1.309797850 Hartree
238	RY*(2)C14 s(0.06%)p99.99(97.96%)d32.63(1.98%)	0.002805180	0.751525053 Hartree
239	RY*(3)C14 s(3.45%)p23.52(81.08%)d4.49(15.47%)	0.000865217	0.858094997 Hartree
240	RY*(4)C14 s(6.12%)p1.51(9.22%)d13.84(84.67%)	0.000669311	1.812509528 Hartree
241	RY*(5)C14 s(88.32%)p0.06(5.44%)d0.07(6.24%)	0.000379969	1.215268979 Hartree
242	RY*(6)C14 s(0.53%)p3.67(1.96%)d99.99(97.51%)	0.000120551	2.429792038 Hartree
243	RY*(7)C14 s(59.97%)p0.01(0.59%)d0.66(39.44%)	0.000060888	3.377631629 Hartree
244	RY*(8)C14 s(1.00%)p3.24(3.25%)d95.44(95.75%)	0.000031675	1.897846742 Hartree
245	RY*(9)C14 s(3.01%)p2.64(7.94%)d29.56(89.05%)	0.000023539	2.331706074 Hartree
246	RY*(10)C14 s(37.35%)p0.02(0.79%)d1.66(61.86%)	0.000010639	2.865104431 Hartree
247	RY*(1)H15 s(100.00%)	0.001186911	0.593503721 Hartree
248	RY*(1)H16 s(100.00%)	0.000962732	0.566809592 Hartree
249	RY*(1)H17 s(100.00%)	0.000943980	0.568585878 Hartree
250	RY*(1)H18 s(100.00%)	0.000958784	0.567831780 Hartree
251	RY*(1)H19 s(100.00%)	0.001284362	0.586214326 Hartree
252	RY*(1)H20 s(100.00%)	0.001985230	0.643019106 Hartree
253	RY*(1)H21 s(100.00%)	0.001796028	0.643455599 Hartree
254	RY*(1)O22 s(12.24%)p6.70(82.02%)d0.47(5.75%)	0.003117989	1.152070741 Hartree
255	RY*(2)O22 s(5.31%)p16.88(89.55%)d0.97(5.15%)	0.002141882	1.137624296 Hartree
256	RY*(3)O22 s(8.47%)p9.04(76.52%)d1.77(15.01%)	0.000591235	1.804505915 Hartree
257	RY*(4)O22 s(46.59%)p0.25(11.73%)d0.89(41.68%)	0.000274049	2.084400240 Hartree
258	RY*(5)O22 s(28.57%)p0.23(6.44%)d2.28(64.99%)	0.000219981	2.096209773 Hartree
259	RY*(6)O22 s(49.27%)p0.23(11.55%)d0.80(39.18%)	0.000089105	3.111355936 Hartree
260	RY*(7)O22 s(44.25%)p0.23(10.14%)d1.03(45.61%)	0.000052067	3.015223004 Hartree
261	RY*(8)O22 s(0.01%)p1.00(3.39%)d28.54(96.61%)	0.000024646	1.977543579 Hartree
262	RY*(9)O22 s(0.03%)p99.99(5.30%)d99.99(94.67%)	0.000024143	2.376126959 Hartree
263	RY*(10)O22 s(5.30%)p0.68(3.61%)d17.19(91.09%)	0.000015946	2.195871982 Hartree
264	RY*(1)C23 s(0.69%)p99.99(98.17%)d1.67(1.15%)	0.007256645	0.967520681 Hartree
265	RY*(2)C23 s(0.07%)p99.99(87.30%)d99.99(12.63%)	0.004920711	1.231115839 Hartree
266	RY*(3)C23 s(0.40%)p9.00(3.57%)d99.99(96.04%)	0.002179993	1.955308494 Hartree
267	RY*(4)C23 s(56.51%)p0.07(3.76%)d0.70(39.74%)	0.001555064	1.845066991 Hartree
268	RY*(5)C23 s(0.75%)p99.99(79.82%)d25.83(19.43%)	0.000968208	1.072027577 Hartree
269	RY*(6)C23 s(0.78%)p0.15(0.12%)d99.99(99.11%)	0.000772538	1.946679875 Hartree
270	RY*(7)C23 s(18.90%)p0.99(18.66%)d3.30(62.43%)	0.000353555	1.902574813 Hartree
271	RY*(8)C23 s(24.86%)p0.30(7.44%)d2.72(67.70%)	0.000209268	2.066209286 Hartree
272	RY*(9)C23 s(80.08%)p0.01(0.47%)d0.24(19.45%)	0.000101326	3.750142389 Hartree
273	RY*(10)C23 s(17.17%)p0.05(0.82%)d4.78(82.01%)	0.000018641	2.510588071 Hartree
274	RY*(1)C24 s(0.55%)p99.99(91.24%)d14.82(8.21%)	0.004257981	1.342760673 Hartree
275	RY*(2)C24 s(0.03%)p99.99(98.60%)d54.74(1.38%)	0.002902327	0.865052180 Hartree
276	RY*(3)C24 s(1.98%)p45.01(89.12%)d4.50(8.90%)	0.000778911	0.760007797 Hartree
277	RY*(4)C24 s(0.08%)p53.66(4.37%)d99.99(95.55%)	0.000657111	1.941392225 Hartree
278	RY*(5)C24 s(96.21%)p0.02(1.64%)d0.02(2.15%)	0.000408711	1.143100483 Hartree
279	RY*(6)C24 s(2.18%)p0.78(1.71%)d44.03(96.11%)	0.000119229	2.450979017 Hartree
280	RY*(7)C24 s(61.22%)p0.05(3.06%)d0.58(35.72%)	0.000045655	3.362315888 Hartree
281	RY*(8)C24 s(0.60%)p7.72(4.64%)d99.99(94.76%)	0.000046632	1.801209990 Hartree
282	RY*(9)C24 s(15.22%)p0.37(5.56%)d5.21(79.22%)	0.000048916	2.771584656 Hartree
283	RY*(10)C24 s(21.95%)p0.01(0.22%)d3.54(77.82%)	0.000013172	2.679518029 Hartree
284	RY*(1)C25 s(0.42%)p99.99(91.95%)d17.94(7.63%)	0.005243497	1.304149555 Hartree
285	RY*(2)C25 s(0.71%)p99.99(98.19%)d1.55(1.10%)	0.003492804	0.721926686 Hartree
286	RY*(3)C25 s(0.23%)p3.91(0.91%)d99.99(98.86%)	0.000753996	1.983056434 Hartree
287	RY*(4)C25 s(0.33%)p99.99(88.52%)d33.34(11.15%)	0.000534870	0.734437274 Hartree
288	RY*(5)C25 s(97.98%)p0.01(1.19%)d0.01(0.83%)	0.000405253	1.199274916 Hartree
289	RY*(6)C25 s(0.09%)p13.44(1.19%)d99.99(98.72%)	0.000136735	2.434571364 Hartree
290	RY*(7)C25 s(57.18%)p0.00(0.23%)d0.74(42.59%)	0.000056934	3.484007299 Hartree
291	RY*(8)C25 s(42.52%)p0.03(1.16%)d1.32(56.33%)	0.000014560	2.995989494 Hartree
292	RY*(9)C25 s(0.39%)p16.95(6.68%)d99.99(92.93%)	0.000019080	2.166230034 Hartree
293	RY*(10)C25 s(0.15%)p67.90(10.17%)d99.99(89.68%)	0.000003373	1.736049030 Hartree
294	RY*(1)C26 s(0.62%)p99.99(90.62%)d14.08(8.76%)	0.004994323	1.321845789 Hartree
295	RY*(2)C26 s(0.00%)p1.00(98.95%)d0.01(1.05%)	0.003149849	0.701132994 Hartree
296	RY*(3)C26 s(0.01%)p99.99(87.96%)d99.99(12.03%)	0.000737622	0.750271140 Hartree
297	RY*(4)C26 s(0.02%)p99.99(3.44%)d99.99(96.54%)	0.000616447	1.948512209 Hartree
298	RY*(5)C26 s(98.40%)p0.00(0.23%)d0.01(1.37%)	0.000261205	1.306829775 Hartree
299	RY*(6)C26 s(0.02%)p66.97(1.10%)d99.99(98.88%)	0.000128390	2.448732049 Hartree
300	RY*(7)C26 s(44.48%)p0.00(0.12%)d1.25(55.40%)	0.000051511	3.220638698 Hartree
301	RY*(8)C26 s(54.69%)p0.01(0.56%)d0.82(44.75%)	0.000006161	3.121464048 Hartree
302	RY*(9)C26 s(0.91%)p9.55(8.67%)d99.60(90.42%)	0.000015001	2.148948245 Hartree
303	RY*(10)C26 s(0.86%)p9.87(8.52%)d99.99(90.62%)	0.000000479	1.776854951 Hartree
304	RY*(1)C27 s(0.33%)p99.99(91.72%)d24.01(7.95%)	0.005061923	1.312869409 Hartree
305	RY*(2)C27 s(0.22%)p99.99(98.70%)d4.83(1.07%)	0.003376271	0.710736843 Hartree
306	RY*(3)C27 s(0.14%)p1.23(0.17%)d99.99(99.70%)	0.000759314	1.994912326 Hartree
307	RY*(4)C27 s(0.22%)p99.99(88.56%)d50.84(11.22%)	0.000475350	0.728936597 Hartree
308	RY*(5)C27 s(98.18%)p0.01(0.55%)d0.01(1.28%)	0.000350478	1.176737802 Hartree
309	RY*(6)C27 s(0.55%)p1.75(0.97%)d99.99(98.48%)	0.000140846	2.452183830 Hartree
310	RY*(7)C27 s(60.58%)p0.01(0.56%)d0.64(38.86%)	0.000060823	3.577310752 Hartree
311	RY*(8)C27 s(1.72%)p3.00(5.16%)d54.11(93.12%)	0.000019136	2.169924886 Hartree
312	RY*(9)C27 s(37.27%)p0.08(2.88%)d1.61(59.85%)	0.000015031	2.878201429 Hartree
313	RY*(10)C27 s(0.81%)p13.43(10.91%)d99.99(88.28%)	0.000003115	1.746645498 Hartree
314	RY*(1)C28 s(1.20%)p76.72(92.32%)d5.39(6.48%)	0.005132561	1.307974183 Hartree
315	RY*(2)C28 s(0.03%)p99.99(98.13%)d69.37(1.85%)	0.003290245	0.806528835 Hartree
316	RY*(3)C28 s(1.42%)p63.05(89.37%)d6.50(9.21%)	0.000784868	0.745689549 Hartree
317	RY*(4)C28 s(0.21%)p23.88(5.02%)d99.99(94.77%)	0.000628035	1.936802116 Hartree
318	RY*(5)C28 s(96.80%)p0.02(2.40%)d0.01(0.80%)	0.000502481	1.129289163 Hartree
319	RY*(6)C28 s(0.11%)p17.42(2.00%)d99.99(97.89%)	0.000118451	2.426984736 Hartree
320	RY*(7)C28 s(67.12%)p0.00(0.18%)d0.49(32.70%)	0.000043958	3.717460666 Hartree
321	RY*(8)C28 s(1.67%)p2.33(3.87%)d56.73(94.46%)	0.000041745	1.859107638 Hartree
322	RY*(9)C28 s(4.59%)p1.42(6.53%)d19.36(88.87%)	0.000035947	2.294399271 Hartree
323	RY*(10)C28 s(26.86%)p0.01(0.34%)d2.71(72.80%)	0.000018930	2.739994818 Hartree
324	RY*(1)H29 s(100.00%)	0.001435547	0.598957931 Hartree
325	RY*(1)H30 s(100.00%)	0.000934755	0.580565636 Hartree
326	RY*(1)H31 s(100.00%)	0.000926357	0.581609010 Hartree
327	RY*(1)H32 s(100.00%)	0.000947452	0.581547967 Hartree
328	RY*(1)H33 s(100.00%)	0.001117915	0.669352615 Hartree
329	RY*(1)H34 s(100.00%)	0.001280086	0.684955965 Hartree
330	RY*(1)H35 s(100.00%)	0.001974168	0.733096783 Hartree

Natural Bond Orbitals

Display Range		- / 330
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	8545, 8546	1.983808967	-0.666131475 Hartree
2	BD(1)C1-O22	8547, 8548	1.989421320	-0.833657710 Hartree
3	BD(1)C1-H34	8549, 8550	1.968466079	-0.520377880 Hartree
4	BD(1)C1-H35	8551, 8552	1.981247190	-0.526035753 Hartree
5	BD(1)C2-N3	8553, 8554	1.980295471	-0.809986108 Hartree
6	BD(1)C2-C6	8555, 8556	1.976764718	-0.739303309 Hartree
7	BD(2)C2-C6	8557, 8558	1.771164434	-0.277666579 Hartree
8	BD(1)N3-N4	8559, 8560	1.982018555	-0.809605224 Hartree
9	BD(1)N3-C8	8561, 8562	1.961700905	-0.763796842 Hartree
10	BD(1)N4-N5	8563, 8564	1.986291244	-0.945427729 Hartree
11	BD(2)N4-N5	8565, 8566	1.897394206	-0.352554941 Hartree
12	BD(1)N5-C6	8567, 8568	1.986740835	-0.888067006 Hartree
13	BD(1)C6-H7	8569, 8570	1.978128127	-0.526211242 Hartree
14	BD(1)C8-C9	8571, 8572	1.972507756	-0.636723890 Hartree
15	BD(1)C8-H20	8573, 8574	1.972328912	-0.511900203 Hartree
16	BD(1)C8-H21	8575, 8576	1.984622879	-0.525452831 Hartree
17	BD(1)C9-C10	8577, 8578	1.967889270	-0.730849239 Hartree
18	BD(1)C9-C14	8579, 8580	1.969269657	-0.734170591 Hartree
19	BD(2)C9-C14	8581, 8582	1.670953624	-0.267541572 Hartree
20	BD(1)C10-C11	8583, 8584	1.973855044	-0.730157450 Hartree
21	BD(2)C10-C11	8585, 8586	1.664415231	-0.263271309 Hartree
22	BD(1)C10-H19	8587, 8588	1.977394210	-0.513542645 Hartree
23	BD(1)C11-C12	8589, 8590	1.975405483	-0.730539608 Hartree
24	BD(1)C11-H18	8591, 8592	1.978838181	-0.515353412 Hartree
25	BD(1)C12-C13	8593, 8594	1.975078935	-0.730410515 Hartree
26	BD(2)C12-C13	8595, 8596	1.661223966	-0.262418237 Hartree
27	BD(1)C12-H17	8597, 8598	1.978790689	-0.515098808 Hartree
28	BD(1)C13-C14	8599, 8600	1.973919359	-0.731371178 Hartree
29	BD(1)C13-H16	8601, 8602	1.978693675	-0.515900789 Hartree
30	BD(1)C14-H15	8603, 8604	1.978043263	-0.519478297 Hartree
31	BD(1)O22-C23	8605, 8606	1.989500519	-0.881109526 Hartree
32	BD(1)C23-C24	8607, 8608	1.974378037	-0.727814829 Hartree
33	BD(2)C23-C24	8609, 8610	1.660610720	-0.258624912 Hartree
34	BD(1)C23-C28	8611, 8612	1.969829382	-0.721806765 Hartree
35	BD(1)C24-C25	8613, 8614	1.970260022	-0.717682655 Hartree
36	BD(1)C24-H33	8615, 8616	1.973341108	-0.504746707 Hartree
37	BD(1)C25-C26	8617, 8618	1.975191010	-0.713100671 Hartree
38	BD(2)C25-C26	8619, 8620	1.672014124	-0.246221568 Hartree
39	BD(1)C25-H32	8621, 8622	1.978220268	-0.502161601 Hartree
40	BD(1)C26-C27	8623, 8624	1.975171715	-0.713920994 Hartree
41	BD(1)C26-H31	8625, 8626	1.979048358	-0.500012644 Hartree
42	BD(1)C27-C28	8627, 8628	1.971490863	-0.717506323 Hartree
43	BD(2)C27-C28	8629, 8630	1.692336268	-0.249622935 Hartree
44	BD(1)C27-H30	8631, 8632	1.978051921	-0.502854576 Hartree
45	BD(1)C28-H29	8633, 8634	1.974478085	-0.495065869 Hartree
46	CR(1)C1	8635	1.999152072	-10.147799303 Hartree
47	CR(1)C2	8636	1.998945410	-10.082742070 Hartree
48	CR(1)N3	8637	1.999229392	-14.235494286 Hartree
49	CR(1)N4	8638	1.999648983	-14.207926781 Hartree
50	CR(1)N5	8639	1.999453160	-14.143480911 Hartree
51	CR(1)C6	8640	1.998896439	-10.043497591 Hartree
52	CR(1)C8	8641	1.999207706	-10.118118241 Hartree
53	CR(1)C9	8642	1.998870722	-10.035669183 Hartree
54	CR(1)C10	8643	1.998857645	-10.027612325 Hartree
55	CR(1)C11	8644	1.998932430	-10.031562918 Hartree
56	CR(1)C12	8645	1.998929749	-10.030987959 Hartree
57	CR(1)C13	8646	1.998929159	-10.031515010 Hartree
58	CR(1)C14	8647	1.998859864	-10.029787815 Hartree
59	CR(1)O22	8648	1.999746863	-18.975177570 Hartree
60	CR(1)C23	8649	1.998461663	-10.089991261 Hartree
61	CR(1)C24	8650	1.998872167	-10.018720674 Hartree
62	CR(1)C25	8651	1.998940954	-10.019216586 Hartree
63	CR(1)C26	8652	1.998913567	-10.011471795 Hartree
64	CR(1)C27	8653	1.998926535	-10.017861749 Hartree
65	CR(1)C28	8654	1.998892832	-10.015136758 Hartree
66	LP(1)N3	8655	1.623772566	-0.325928740 Hartree
67	LP(1)N4	8656	1.956137100	-0.421968129 Hartree
68	LP(1)N5	8657	1.908301601	-0.360586654 Hartree
69	LP(1)O22	8658	1.962566987	-0.535041204 Hartree
70	LP(2)O22	8659	1.862206782	-0.314013553 Hartree
71	RY*(1)C1	8660	0.004319729	0.801685036 Hartree
72	RY*(2)C1	8661	0.002670189	1.219229860 Hartree
73	RY*(3)C1	8662	0.001702661	1.774364988 Hartree
74	RY*(4)C1	8663	0.001154538	0.822557757 Hartree
75	RY*(5)C1	8664	0.000537237	1.905295846 Hartree
76	RY*(6)C1	8665	0.000514339	1.752568456 Hartree
77	RY*(7)C1	8666	0.000339510	1.882131897 Hartree
78	RY*(8)C1	8667	0.000091769	2.135415388 Hartree
79	RY*(9)C1	8668	0.000013311	4.134325261 Hartree
80	RY*(10)C1	8669	0.000016523	2.071345601 Hartree
81	RY*(1)C2	8670	0.004524974	1.132715662 Hartree
82	RY*(2)C2	8671	0.004454190	0.981868462 Hartree
83	RY*(3)C2	8672	0.003124638	0.930820035 Hartree
84	RY*(4)C2	8673	0.001360692	1.052233038 Hartree
85	RY*(5)C2	8674	0.000851359	1.928869028 Hartree
86	RY*(6)C2	8675	0.000421592	1.995226454 Hartree
87	RY*(7)C2	8676	0.000332821	2.439863123 Hartree
88	RY*(8)C2	8677	0.000225813	2.197746502 Hartree
89	RY*(9)C2	8678	0.000068968	4.043247427 Hartree
90	RY*(10)C2	8679	0.000036609	2.341536396 Hartree
91	RY*(1)N3	8680	0.004545719	1.153093124 Hartree
92	RY*(2)N3	8681	0.003361939	1.273479349 Hartree
93	RY*(3)N3	8682	0.001712495	1.623030516 Hartree
94	RY*(4)N3	8683	0.001373237	1.675308141 Hartree
95	RY*(5)N3	8684	0.000598652	2.173500592 Hartree
96	RY*(6)N3	8685	0.000387634	1.695133657 Hartree
97	RY*(7)N3	8686	0.000278393	2.363507821 Hartree
98	RY*(8)N3	8687	0.000171322	1.947983762 Hartree
99	RY*(9)N3	8688	0.000036441	2.149388671 Hartree
100	RY*(10)N3	8689	0.000011802	3.998340008 Hartree
101	RY*(1)N4	8690	0.006872873	1.056246420 Hartree
102	RY*(2)N4	8691	0.002923518	1.021500918 Hartree
103	RY*(3)N4	8692	0.002597303	0.934042246 Hartree
104	RY*(4)N4	8693	0.001051570	2.048890854 Hartree
105	RY*(5)N4	8694	0.000530714	1.273842159 Hartree
106	RY*(6)N4	8695	0.000287272	2.489707660 Hartree
107	RY*(7)N4	8696	0.000038965	2.221573420 Hartree
108	RY*(8)N4	8697	0.000032411	2.415115350 Hartree
109	RY*(9)N4	8698	0.000002791	3.382633469 Hartree
110	RY*(10)N4	8699	0.000011520	2.325753268 Hartree
111	RY*(1)N5	8700	0.006391288	0.996409269 Hartree
112	RY*(2)N5	8701	0.002502129	0.969209424 Hartree
113	RY*(3)N5	8702	0.001439917	1.764014093 Hartree
114	RY*(4)N5	8703	0.000697549	0.989152540 Hartree
115	RY*(5)N5	8704	0.000481137	1.921387076 Hartree
116	RY*(6)N5	8705	0.000099812	1.528978195 Hartree
117	RY*(7)N5	8706	0.000050178	2.476392165 Hartree
118	RY*(8)N5	8707	0.000003896	3.667150106 Hartree
119	RY*(9)N5	8708	0.000010258	2.094196528 Hartree
120	RY*(10)N5	8709	0.000011969	1.911002767 Hartree
121	RY*(1)C6	8710	0.008272197	0.996868237 Hartree
122	RY*(2)C6	8711	0.004467642	0.882203205 Hartree
123	RY*(3)C6	8712	0.001507056	1.083898062 Hartree
124	RY*(4)C6	8713	0.000928843	1.088279470 Hartree
125	RY*(5)C6	8714	0.000682519	1.753862631 Hartree
126	RY*(6)C6	8715	0.000145845	2.354554093 Hartree
127	RY*(7)C6	8716	0.000094622	3.439660616 Hartree
128	RY*(8)C6	8717	0.000049768	2.687678665 Hartree
129	RY*(9)C6	8718	0.000019121	2.474651832 Hartree
130	RY*(10)C6	8719	0.000021741	2.030293947 Hartree
131	RY*(1)H7	8720	0.000691233	0.610783494 Hartree
132	RY*(1)C8	8721	0.006883634	1.009036804 Hartree
133	RY*(2)C8	8722	0.003799912	0.779374129 Hartree
134	RY*(3)C8	8723	0.001530538	1.351326853 Hartree
135	RY*(4)C8	8724	0.000837952	1.205472582 Hartree
136	RY*(5)C8	8725	0.000425651	1.981892254 Hartree
137	RY*(6)C8	8726	0.000378978	1.788496345 Hartree
138	RY*(7)C8	8727	0.000126431	2.032399179 Hartree
139	RY*(8)C8	8728	0.000057576	2.315004101 Hartree
140	RY*(9)C8	8729	0.000011090	4.012599491 Hartree
141	RY*(10)C8	8730	0.000014167	1.968469500 Hartree
142	RY*(1)C9	8731	0.005484148	1.294208913 Hartree
143	RY*(2)C9	8732	0.004800458	1.101297819 Hartree
144	RY*(3)C9	8733	0.002507424	0.844668639 Hartree
145	RY*(4)C9	8734	0.000766538	1.891323249 Hartree
146	RY*(5)C9	8735	0.000690583	1.199490529 Hartree
147	RY*(6)C9	8736	0.000257364	2.089620235 Hartree
148	RY*(7)C9	8737	0.000189445	2.274979300 Hartree
149	RY*(8)C9	8738	0.000099366	3.415435484 Hartree
150	RY*(9)C9	8739	0.000058906	2.870729050 Hartree
151	RY*(10)C9	8740	0.000023717	2.638624110 Hartree
152	RY*(1)C10	8741	0.005358831	1.302540559 Hartree
153	RY*(2)C10	8742	0.003069673	0.784835367 Hartree
154	RY*(3)C10	8743	0.000727138	1.376813736 Hartree
155	RY*(4)C10	8744	0.000542468	1.293964284 Hartree
156	RY*(5)C10	8745	0.000381306	1.162198843 Hartree
157	RY*(6)C10	8746	0.000113138	2.440581061 Hartree
158	RY*(7)C10	8747	0.000059930	3.348280323 Hartree
159	RY*(8)C10	8748	0.000023324	2.588452793 Hartree
160	RY*(9)C10	8749	0.000018097	2.649092155 Hartree
161	RY*(10)C10	8750	0.000018021	1.897740006 Hartree
162	RY*(1)C11	8751	0.005241505	1.297619094 Hartree
163	RY*(2)C11	8752	0.003443997	0.697452572 Hartree
164	RY*(3)C11	8753	0.000675615	1.887616255 Hartree
165	RY*(4)C11	8754	0.000500019	0.801941784 Hartree
166	RY*(5)C11	8755	0.000373361	1.199868823 Hartree
167	RY*(6)C11	8756	0.000136204	2.425739421 Hartree
168	RY*(7)C11	8757	0.000054842	3.380166821 Hartree
169	RY*(8)C11	8758	0.000016340	2.246869544 Hartree
170	RY*(9)C11	8759	0.000008346	2.929374086 Hartree
171	RY*(10)C11	8760	0.000002020	1.734620824 Hartree
172	RY*(1)C12	8761	0.005118436	1.307511557 Hartree
173	RY*(2)C12	8762	0.003128889	0.693783222 Hartree
174	RY*(3)C12	8763	0.000646082	1.877638194 Hartree
175	RY*(4)C12	8764	0.000553685	0.802477480 Hartree
176	RY*(5)C12	8765	0.000305254	1.195338222 Hartree
177	RY*(6)C12	8766	0.000136630	2.424804057 Hartree
178	RY*(7)C12	8767	0.000054995	3.368188532 Hartree
179	RY*(8)C12	8768	0.000005802	2.002670685 Hartree
180	RY*(9)C12	8769	0.000006657	2.033521433 Hartree
181	RY*(10)C12	8770	0.000010998	2.877406575 Hartree
182	RY*(1)C13	8771	0.005302997	1.296117305 Hartree
183	RY*(2)C13	8772	0.003419896	0.697319690 Hartree
184	RY*(3)C13	8773	0.000674963	1.762513570 Hartree
185	RY*(4)C13	8774	0.000532214	0.925636125 Hartree
186	RY*(5)C13	8775	0.000358200	1.189599788 Hartree
187	RY*(6)C13	8776	0.000132983	2.422274223 Hartree
188	RY*(7)C13	8777	0.000054296	3.384082593 Hartree
189	RY*(8)C13	8778	0.000016825	2.182776772 Hartree
190	RY*(9)C13	8779	0.000009976	3.010919739 Hartree
191	RY*(10)C13	8780	0.000001158	1.723477193 Hartree
192	RY*(1)C14	8781	0.005299033	1.309797850 Hartree
193	RY*(2)C14	8782	0.002805180	0.751525053 Hartree
194	RY*(3)C14	8783	0.000865217	0.858094997 Hartree
195	RY*(4)C14	8784	0.000669311	1.812509528 Hartree
196	RY*(5)C14	8785	0.000379969	1.215268979 Hartree
197	RY*(6)C14	8786	0.000120551	2.429792038 Hartree
198	RY*(7)C14	8787	0.000060888	3.377631629 Hartree
199	RY*(8)C14	8788	0.000031675	1.897846742 Hartree
200	RY*(9)C14	8789	0.000023539	2.331706074 Hartree
201	RY*(10)C14	8790	0.000010639	2.865104431 Hartree
202	RY*(1)H15	8791	0.001186911	0.593503721 Hartree
203	RY*(1)H16	8792	0.000962732	0.566809592 Hartree
204	RY*(1)H17	8793	0.000943980	0.568585878 Hartree
205	RY*(1)H18	8794	0.000958784	0.567831780 Hartree
206	RY*(1)H19	8795	0.001284362	0.586214326 Hartree
207	RY*(1)H20	8796	0.001985230	0.643019106 Hartree
208	RY*(1)H21	8797	0.001796028	0.643455599 Hartree
209	RY*(1)O22	8798	0.003117989	1.152070741 Hartree
210	RY*(2)O22	8799	0.002141882	1.137624296 Hartree
211	RY*(3)O22	8800	0.000591235	1.804505915 Hartree
212	RY*(4)O22	8801	0.000274049	2.084400240 Hartree
213	RY*(5)O22	8802	0.000219981	2.096209773 Hartree
214	RY*(6)O22	8803	0.000089105	3.111355936 Hartree
215	RY*(7)O22	8804	0.000052067	3.015223004 Hartree
216	RY*(8)O22	8805	0.000024646	1.977543579 Hartree
217	RY*(9)O22	8806	0.000024143	2.376126959 Hartree
218	RY*(10)O22	8807	0.000015946	2.195871982 Hartree
219	RY*(1)C23	8808	0.007256645	0.967520681 Hartree
220	RY*(2)C23	8809	0.004920711	1.231115839 Hartree
221	RY*(3)C23	8810	0.002179993	1.955308494 Hartree
222	RY*(4)C23	8811	0.001555064	1.845066991 Hartree
223	RY*(5)C23	8812	0.000968208	1.072027577 Hartree
224	RY*(6)C23	8813	0.000772538	1.946679875 Hartree
225	RY*(7)C23	8814	0.000353555	1.902574813 Hartree
226	RY*(8)C23	8815	0.000209268	2.066209286 Hartree
227	RY*(9)C23	8816	0.000101326	3.750142389 Hartree
228	RY*(10)C23	8817	0.000018641	2.510588071 Hartree
229	RY*(1)C24	8818	0.004257981	1.342760673 Hartree
230	RY*(2)C24	8819	0.002902327	0.865052180 Hartree
231	RY*(3)C24	8820	0.000778911	0.760007797 Hartree
232	RY*(4)C24	8821	0.000657111	1.941392225 Hartree
233	RY*(5)C24	8822	0.000408711	1.143100483 Hartree
234	RY*(6)C24	8823	0.000119229	2.450979017 Hartree
235	RY*(7)C24	8824	0.000045655	3.362315888 Hartree
236	RY*(8)C24	8825	0.000046632	1.801209990 Hartree
237	RY*(9)C24	8826	0.000048916	2.771584656 Hartree
238	RY*(10)C24	8827	0.000013172	2.679518029 Hartree
239	RY*(1)C25	8828	0.005243497	1.304149555 Hartree
240	RY*(2)C25	8829	0.003492804	0.721926686 Hartree
241	RY*(3)C25	8830	0.000753996	1.983056434 Hartree
242	RY*(4)C25	8831	0.000534870	0.734437274 Hartree
243	RY*(5)C25	8832	0.000405253	1.199274916 Hartree
244	RY*(6)C25	8833	0.000136735	2.434571364 Hartree
245	RY*(7)C25	8834	0.000056934	3.484007299 Hartree
246	RY*(8)C25	8835	0.000014560	2.995989494 Hartree
247	RY*(9)C25	8836	0.000019080	2.166230034 Hartree
248	RY*(10)C25	8837	0.000003373	1.736049030 Hartree
249	RY*(1)C26	8838	0.004994323	1.321845789 Hartree
250	RY*(2)C26	8839	0.003149849	0.701132994 Hartree
251	RY*(3)C26	8840	0.000737622	0.750271140 Hartree
252	RY*(4)C26	8841	0.000616447	1.948512209 Hartree
253	RY*(5)C26	8842	0.000261205	1.306829775 Hartree
254	RY*(6)C26	8843	0.000128390	2.448732049 Hartree
255	RY*(7)C26	8844	0.000051511	3.220638698 Hartree
256	RY*(8)C26	8845	0.000006161	3.121464048 Hartree
257	RY*(9)C26	8846	0.000015001	2.148948245 Hartree
258	RY*(10)C26	8847	0.000000479	1.776854951 Hartree
259	RY*(1)C27	8848	0.005061923	1.312869409 Hartree
260	RY*(2)C27	8849	0.003376271	0.710736843 Hartree
261	RY*(3)C27	8850	0.000759314	1.994912326 Hartree
262	RY*(4)C27	8851	0.000475350	0.728936597 Hartree
263	RY*(5)C27	8852	0.000350478	1.176737802 Hartree
264	RY*(6)C27	8853	0.000140846	2.452183830 Hartree
265	RY*(7)C27	8854	0.000060823	3.577310752 Hartree
266	RY*(8)C27	8855	0.000019136	2.169924886 Hartree
267	RY*(9)C27	8856	0.000015031	2.878201429 Hartree
268	RY*(10)C27	8857	0.000003115	1.746645498 Hartree
269	RY*(1)C28	8858	0.005132561	1.307974183 Hartree
270	RY*(2)C28	8859	0.003290245	0.806528835 Hartree
271	RY*(3)C28	8860	0.000784868	0.745689549 Hartree
272	RY*(4)C28	8861	0.000628035	1.936802116 Hartree
273	RY*(5)C28	8862	0.000502481	1.129289163 Hartree
274	RY*(6)C28	8863	0.000118451	2.426984736 Hartree
275	RY*(7)C28	8864	0.000043958	3.717460666 Hartree
276	RY*(8)C28	8865	0.000041745	1.859107638 Hartree
277	RY*(9)C28	8866	0.000035947	2.294399271 Hartree
278	RY*(10)C28	8867	0.000018930	2.739994818 Hartree
279	RY*(1)H29	8868	0.001435547	0.598957931 Hartree
280	RY*(1)H30	8869	0.000934755	0.580565636 Hartree
281	RY*(1)H31	8870	0.000926357	0.581609010 Hartree
282	RY*(1)H32	8871	0.000947452	0.581547967 Hartree
283	RY*(1)H33	8872	0.001117915	0.669352615 Hartree
284	RY*(1)H34	8873	0.001280086	0.684955965 Hartree
285	RY*(1)H35	8874	0.001974168	0.733096783 Hartree
286	BD*(1)C1-C2		0.035641279	0.402987667 Hartree
287	BD*(1)C1-O22		0.017962482	0.291084730 Hartree
288	BD*(1)C1-H34		0.019018967	0.403452388 Hartree
289	BD*(1)C1-H35		0.026883050	0.401009272 Hartree
290	BD*(1)C2-N3		0.039638060	0.455277842 Hartree
291	BD*(1)C2-C6		0.030952868	0.648189218 Hartree
292	BD*(2)C2-C6		0.286694471	0.043451478 Hartree
293	BD*(1)N3-N4		0.067921945	0.343170967 Hartree
294	BD*(1)N3-C8		0.030523941	0.342280845 Hartree
295	BD*(1)N4-N5		0.013243816	0.576831067 Hartree
296	BD*(2)N4-N5		0.413352423	-0.008670166 Hartree
297	BD*(1)N5-C6		0.020515514	0.655295294 Hartree
298	BD*(1)C6-H7		0.022068995	0.445434680 Hartree
299	BD*(1)C8-C9		0.029992727	0.405344989 Hartree
300	BD*(1)C8-H20		0.016183048	0.404494277 Hartree
301	BD*(1)C8-H21		0.019353749	0.399064133 Hartree
302	BD*(1)C9-C10		0.027648716	0.649655994 Hartree
303	BD*(1)C9-C14		0.027003844	0.652774768 Hartree
304	BD*(2)C9-C14		0.355144705	0.045620879 Hartree
305	BD*(1)C10-C11		0.018631849	0.659052121 Hartree
306	BD*(2)C10-C11		0.316017000	0.048850645 Hartree
307	BD*(1)C10-H19		0.017468615	0.436302878 Hartree
308	BD*(1)C11-C12		0.019909057	0.656167432 Hartree
309	BD*(1)C11-H18		0.016472572	0.437387848 Hartree
310	BD*(1)C12-C13		0.019856583	0.655843749 Hartree
311	BD*(2)C12-C13		0.322181906	0.048950609 Hartree
312	BD*(1)C12-H17		0.016675673	0.439286980 Hartree
313	BD*(1)C13-C14		0.018914179	0.655584856 Hartree
314	BD*(1)C13-H16		0.016344439	0.437594008 Hartree
315	BD*(1)C14-H15		0.018210226	0.426966131 Hartree
316	BD*(1)O22-C23		0.036584031	0.362118509 Hartree
317	BD*(1)C23-C24		0.031969380	0.641356107 Hartree
318	BD*(2)C23-C24		0.389827163	0.052273421 Hartree
319	BD*(1)C23-C28		0.025841077	0.645216622 Hartree
320	BD*(1)C24-C25		0.018617623	0.670941597 Hartree
321	BD*(1)C24-H33		0.017509792	0.445857921 Hartree
322	BD*(1)C25-C26		0.019877360	0.672048882 Hartree
323	BD*(2)C25-C26		0.339420630	0.064555396 Hartree
324	BD*(1)C25-H32		0.016119813	0.449628581 Hartree
325	BD*(1)C26-C27		0.020047692	0.674482057 Hartree
326	BD*(1)C26-H31		0.016925515	0.451260325 Hartree
327	BD*(1)C27-C28		0.017515453	0.672891466 Hartree
328	BD*(2)C27-C28		0.336089231	0.062815495 Hartree
329	BD*(1)C27-H30		0.016197197	0.451205422 Hartree
330	BD*(1)C28-H29		0.016801097	0.449084969 Hartree

Quote

THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE.

WebMO Job Summary

610688: C16H15ON3, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote