WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₉H₁₃N
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-405.678986474 Hartree
Dipole Moment	1.4226 Debye
Server	batch (126960)
CPU time	841.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.7392059	0.05801366424
b	1.2579896	0.04196201627
c	0.7405590	0.02470238928

Partial Charges

Atom	Symbol	Charge
1	C	-0.448170
2	C	0.351509
3	C	-0.136550
4	C	0.351509
5	C	-0.350920
6	C	0.293696
7	C	-0.350920
8	H	0.067674
9	C	-0.451487
10	H	0.117014
11	H	0.117014
12	H	0.132845
13	H	0.067674
14	C	-0.448170
15	H	0.122062
16	H	0.146078
17	H	0.119485
18	N	-0.520173
19	H	0.216102
20	H	0.216102
21	H	0.146078
22	H	0.122062
23	H	0.119485

Molecular Orbitals

Display Range		- / 347
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.31808 Hartree
2	-	2	-10.20100 Hartree
3	-	2	-10.16972 Hartree
4	-	2	-10.16970 Hartree
5	-	2	-10.16759 Hartree
6	-	2	-10.16758 Hartree
7	-	2	-10.16341 Hartree
8	-	2	-10.15841 Hartree
9	-	2	-10.15729 Hartree
10	-	2	-10.15725 Hartree
11	-	2	-0.92097 Hartree
12	-	2	-0.84172 Hartree
13	-	2	-0.78188 Hartree
14	-	2	-0.76456 Hartree
15	-	2	-0.70166 Hartree
16	-	2	-0.67804 Hartree
17	-	2	-0.66858 Hartree
18	-	2	-0.58340 Hartree
19	-	2	-0.56789 Hartree
20	-	2	-0.51920 Hartree
21	-	2	-0.51126 Hartree
22	-	2	-0.44818 Hartree
23	-	2	-0.43996 Hartree
24	-	2	-0.43198 Hartree
25	-	2	-0.41740 Hartree
26	-	2	-0.41644 Hartree
27	-	2	-0.40882 Hartree
28	-	2	-0.40280 Hartree
29	-	2	-0.40257 Hartree
30	-	2	-0.38786 Hartree
31	-	2	-0.36644 Hartree
32	-	2	-0.35291 Hartree
33	-	2	-0.33959 Hartree
34	-	2	-0.33144 Hartree
35	-	2	-0.30267 Hartree
36	-	2	-0.23617 Hartree
37	-	2	-0.19968 Hartree
38	-	0	-0.00553 Hartree
39	-	0	-0.00282 Hartree
40	-	0	0.00846 Hartree
41	-	0	0.01379 Hartree
42	-	0	0.01396 Hartree
43	-	0	0.03280 Hartree
44	-	0	0.03456 Hartree
45	-	0	0.04250 Hartree
46	-	0	0.04987 Hartree
47	-	0	0.06080 Hartree
48	-	0	0.06096 Hartree
49	-	0	0.06337 Hartree
50	-	0	0.06566 Hartree
51	-	0	0.07916 Hartree
52	-	0	0.07978 Hartree
53	-	0	0.09410 Hartree
54	-	0	0.09441 Hartree
55	-	0	0.10196 Hartree
56	-	0	0.10600 Hartree
57	-	0	0.11594 Hartree
58	-	0	0.12360 Hartree
59	-	0	0.12981 Hartree
60	-	0	0.14186 Hartree
61	-	0	0.14225 Hartree
62	-	0	0.14730 Hartree
63	-	0	0.15198 Hartree
64	-	0	0.15913 Hartree
65	-	0	0.16669 Hartree
66	-	0	0.16690 Hartree
67	-	0	0.17429 Hartree
68	-	0	0.17464 Hartree
69	-	0	0.18422 Hartree
70	-	0	0.18652 Hartree
71	-	0	0.19568 Hartree
72	-	0	0.19626 Hartree
73	-	0	0.20433 Hartree
74	-	0	0.20872 Hartree
75	-	0	0.21741 Hartree
76	-	0	0.21882 Hartree
77	-	0	0.22555 Hartree
78	-	0	0.22821 Hartree
79	-	0	0.23002 Hartree
80	-	0	0.23561 Hartree
81	-	0	0.24324 Hartree
82	-	0	0.24597 Hartree
83	-	0	0.24832 Hartree
84	-	0	0.25336 Hartree
85	-	0	0.25909 Hartree
86	-	0	0.26975 Hartree
87	-	0	0.28030 Hartree
88	-	0	0.28088 Hartree
89	-	0	0.28681 Hartree
90	-	0	0.29106 Hartree
91	-	0	0.30079 Hartree
92	-	0	0.30228 Hartree
93	-	0	0.31543 Hartree
94	-	0	0.32014 Hartree
95	-	0	0.33188 Hartree
96	-	0	0.34071 Hartree
97	-	0	0.37114 Hartree
98	-	0	0.37881 Hartree
99	-	0	0.38479 Hartree
100	-	0	0.39166 Hartree
101	-	0	0.41656 Hartree
102	-	0	0.42433 Hartree
103	-	0	0.44925 Hartree
104	-	0	0.45587 Hartree
105	-	0	0.45784 Hartree
106	-	0	0.49190 Hartree
107	-	0	0.49271 Hartree
108	-	0	0.50888 Hartree
109	-	0	0.52750 Hartree
110	-	0	0.53147 Hartree
111	-	0	0.53543 Hartree
112	-	0	0.53954 Hartree
113	-	0	0.54932 Hartree
114	-	0	0.55945 Hartree
115	-	0	0.56350 Hartree
116	-	0	0.56822 Hartree
117	-	0	0.58135 Hartree
118	-	0	0.58454 Hartree
119	-	0	0.59059 Hartree
120	-	0	0.60038 Hartree
121	-	0	0.60933 Hartree
122	-	0	0.61610 Hartree
123	-	0	0.62648 Hartree
124	-	0	0.63371 Hartree
125	-	0	0.63866 Hartree
126	-	0	0.64270 Hartree
127	-	0	0.64716 Hartree
128	-	0	0.66395 Hartree
129	-	0	0.66820 Hartree
130	-	0	0.67044 Hartree
131	-	0	0.67296 Hartree
132	-	0	0.68020 Hartree
133	-	0	0.69447 Hartree
134	-	0	0.70682 Hartree
135	-	0	0.72164 Hartree
136	-	0	0.72965 Hartree
137	-	0	0.73911 Hartree
138	-	0	0.74468 Hartree
139	-	0	0.74602 Hartree
140	-	0	0.74823 Hartree
141	-	0	0.75189 Hartree
142	-	0	0.79323 Hartree
143	-	0	0.79587 Hartree
144	-	0	0.81904 Hartree
145	-	0	0.82869 Hartree
146	-	0	0.83007 Hartree
147	-	0	0.84917 Hartree
148	-	0	0.85602 Hartree
149	-	0	0.85827 Hartree
150	-	0	0.87283 Hartree
151	-	0	0.87692 Hartree
152	-	0	0.88387 Hartree
153	-	0	0.89762 Hartree
154	-	0	0.90754 Hartree
155	-	0	0.94723 Hartree
156	-	0	0.95274 Hartree
157	-	0	0.96248 Hartree
158	-	0	0.98023 Hartree
159	-	0	0.98787 Hartree
160	-	0	0.99738 Hartree
161	-	0	1.02350 Hartree
162	-	0	1.02819 Hartree
163	-	0	1.04461 Hartree
164	-	0	1.09391 Hartree
165	-	0	1.09692 Hartree
166	-	0	1.10710 Hartree
167	-	0	1.12119 Hartree
168	-	0	1.14593 Hartree
169	-	0	1.15315 Hartree
170	-	0	1.15967 Hartree
171	-	0	1.16967 Hartree
172	-	0	1.20069 Hartree
173	-	0	1.22129 Hartree
174	-	0	1.22240 Hartree
175	-	0	1.23327 Hartree
176	-	0	1.23919 Hartree
177	-	0	1.26537 Hartree
178	-	0	1.27626 Hartree
179	-	0	1.30598 Hartree
180	-	0	1.32511 Hartree
181	-	0	1.33666 Hartree
182	-	0	1.34200 Hartree
183	-	0	1.35743 Hartree
184	-	0	1.36621 Hartree
185	-	0	1.37173 Hartree
186	-	0	1.40034 Hartree
187	-	0	1.41516 Hartree
188	-	0	1.41614 Hartree
189	-	0	1.42631 Hartree
190	-	0	1.44950 Hartree
191	-	0	1.45898 Hartree
192	-	0	1.47592 Hartree
193	-	0	1.48501 Hartree
194	-	0	1.50793 Hartree
195	-	0	1.55684 Hartree
196	-	0	1.58122 Hartree
197	-	0	1.60546 Hartree
198	-	0	1.61607 Hartree
199	-	0	1.63755 Hartree
200	-	0	1.68322 Hartree
201	-	0	1.71775 Hartree
202	-	0	1.72019 Hartree
203	-	0	1.76635 Hartree
204	-	0	1.77332 Hartree
205	-	0	1.79284 Hartree
206	-	0	1.81004 Hartree
207	-	0	1.83212 Hartree
208	-	0	1.83224 Hartree
209	-	0	1.85739 Hartree
210	-	0	1.88035 Hartree
211	-	0	1.88754 Hartree
212	-	0	1.93241 Hartree
213	-	0	1.94676 Hartree
214	-	0	1.94721 Hartree
215	-	0	1.96850 Hartree
216	-	0	1.98413 Hartree
217	-	0	2.00534 Hartree
218	-	0	2.01524 Hartree
219	-	0	2.06188 Hartree
220	-	0	2.09205 Hartree
221	-	0	2.18063 Hartree
222	-	0	2.19085 Hartree
223	-	0	2.20326 Hartree
224	-	0	2.22809 Hartree
225	-	0	2.25019 Hartree
226	-	0	2.25265 Hartree
227	-	0	2.29628 Hartree
228	-	0	2.32314 Hartree
229	-	0	2.32729 Hartree
230	-	0	2.34465 Hartree
231	-	0	2.35477 Hartree
232	-	0	2.36474 Hartree
233	-	0	2.36761 Hartree
234	-	0	2.37449 Hartree
235	-	0	2.37591 Hartree
236	-	0	2.40241 Hartree
237	-	0	2.44281 Hartree
238	-	0	2.44877 Hartree
239	-	0	2.46839 Hartree
240	-	0	2.57878 Hartree
241	-	0	2.61078 Hartree
242	-	0	2.61443 Hartree
243	-	0	2.62250 Hartree
244	-	0	2.65008 Hartree
245	-	0	2.65449 Hartree
246	-	0	2.68813 Hartree
247	-	0	2.70700 Hartree
248	-	0	2.70757 Hartree
249	-	0	2.74155 Hartree
250	-	0	2.75990 Hartree
251	-	0	2.76500 Hartree
252	-	0	2.78535 Hartree
253	-	0	2.81133 Hartree
254	-	0	2.82248 Hartree
255	-	0	2.85075 Hartree
256	-	0	2.90357 Hartree
257	-	0	2.92204 Hartree
258	-	0	2.92906 Hartree
259	-	0	2.95047 Hartree
260	-	0	2.95153 Hartree
261	-	0	2.98029 Hartree
262	-	0	3.03704 Hartree
263	-	0	3.10332 Hartree
264	-	0	3.10612 Hartree
265	-	0	3.14374 Hartree
266	-	0	3.16643 Hartree
267	-	0	3.17797 Hartree
268	-	0	3.19637 Hartree
269	-	0	3.19852 Hartree
270	-	0	3.21623 Hartree
271	-	0	3.24863 Hartree
272	-	0	3.24918 Hartree
273	-	0	3.27319 Hartree
274	-	0	3.28175 Hartree
275	-	0	3.29925 Hartree
276	-	0	3.31682 Hartree
277	-	0	3.34380 Hartree
278	-	0	3.36412 Hartree
279	-	0	3.38797 Hartree
280	-	0	3.40668 Hartree
281	-	0	3.41498 Hartree
282	-	0	3.44516 Hartree
283	-	0	3.44717 Hartree
284	-	0	3.48977 Hartree
285	-	0	3.49361 Hartree
286	-	0	3.50421 Hartree
287	-	0	3.51039 Hartree
288	-	0	3.52767 Hartree
289	-	0	3.52836 Hartree
290	-	0	3.54597 Hartree
291	-	0	3.56125 Hartree
292	-	0	3.62079 Hartree
293	-	0	3.62263 Hartree
294	-	0	3.64685 Hartree
295	-	0	3.66378 Hartree
296	-	0	3.67914 Hartree
297	-	0	3.68586 Hartree
298	-	0	3.70111 Hartree
299	-	0	3.72923 Hartree
300	-	0	3.74760 Hartree
301	-	0	3.76001 Hartree
302	-	0	3.76789 Hartree
303	-	0	3.81319 Hartree
304	-	0	3.82196 Hartree
305	-	0	3.84687 Hartree
306	-	0	3.88232 Hartree
307	-	0	3.90837 Hartree
308	-	0	3.94029 Hartree
309	-	0	3.97775 Hartree
310	-	0	3.98796 Hartree
311	-	0	4.01224 Hartree
312	-	0	4.06091 Hartree
313	-	0	4.11919 Hartree
314	-	0	4.12612 Hartree
315	-	0	4.17289 Hartree
316	-	0	4.18582 Hartree
317	-	0	4.21103 Hartree
318	-	0	4.21647 Hartree
319	-	0	4.21767 Hartree
320	-	0	4.22556 Hartree
321	-	0	4.29130 Hartree
322	-	0	4.32005 Hartree
323	-	0	4.36735 Hartree
324	-	0	4.37794 Hartree
325	-	0	4.45325 Hartree
326	-	0	4.64538 Hartree
327	-	0	4.71117 Hartree
328	-	0	4.87027 Hartree
329	-	0	4.89527 Hartree
330	-	0	4.92597 Hartree
331	-	0	5.02479 Hartree
332	-	0	5.06861 Hartree
333	-	0	5.11754 Hartree
334	-	0	5.13222 Hartree
335	-	0	5.32912 Hartree
336	-	0	5.39827 Hartree
337	-	0	5.40481 Hartree
338	-	0	23.66098 Hartree
339	-	0	23.93934 Hartree
340	-	0	23.95825 Hartree
341	-	0	24.02009 Hartree
342	-	0	24.15936 Hartree
343	-	0	24.17776 Hartree
344	-	0	24.20517 Hartree
345	-	0	24.20886 Hartree
346	-	0	24.32227 Hartree
347	-	0	35.74536 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.58959
2	C	-0.06906
3	C	0.15994
4	C	-0.06906
5	C	-0.19485
6	C	-0.06246
7	C	-0.19485
8	H	0.19777
9	C	-0.57710
10	H	0.20324
11	H	0.20324
12	H	0.20532
13	H	0.19777
14	C	-0.58959
15	H	0.19781
16	H	0.20915
17	H	0.21169
18	N	-0.80741
19	H	0.37469
20	H	0.37469
21	H	0.20915
22	H	0.19781
23	H	0.21169

Natural Atomic Orbitals

Display Range		- / 348
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999986651	-10.167492323 Hartree
2	C1 Val(2s)	1.080110520	-0.165861325 Hartree
3	C1 Ryd(3s)	0.000360243	1.384284049 Hartree
4	C1 Ryd(4s)	0.000008313	1.629108274 Hartree
5	C1 Ryd(5s)	0.000004851	19.988247870 Hartree
6	C1 Val(2p)	1.198451259	-0.094333559 Hartree
7	C1 Ryd(3p)	0.000482558	0.535887174 Hartree
8	C1 Ryd(4p)	0.000113859	1.223876017 Hartree
9	C1 Ryd(5p)	0.000010269	2.267404150 Hartree
10	C1 Val(2p)	1.184800551	-0.089666508 Hartree
11	C1 Ryd(3p)	0.002445165	0.572391149 Hartree
12	C1 Ryd(4p)	0.000057097	1.582144788 Hartree
13	C1 Ryd(5p)	0.000016439	2.636399229 Hartree
14	C1 Val(2p)	1.114974642	-0.076598209 Hartree
15	C1 Ryd(3p)	0.001662767	0.599600787 Hartree
16	C1 Ryd(4p)	0.000171288	2.035566715 Hartree
17	C1 Ryd(5p)	0.000045879	2.735152646 Hartree
18	C1 Ryd(3d)	0.001739403	1.551920831 Hartree
19	C1 Ryd(4d)	0.000051999	3.499726890 Hartree
20	C1 Ryd(3d)	0.000340364	1.474640760 Hartree
21	C1 Ryd(4d)	0.000028768	2.923440729 Hartree
22	C1 Ryd(3d)	0.001530771	1.686418054 Hartree
23	C1 Ryd(4d)	0.000076306	3.604226771 Hartree
24	C1 Ryd(3d)	0.000605423	1.693227284 Hartree
25	C1 Ryd(4d)	0.000048433	3.264809316 Hartree
26	C1 Ryd(3d)	0.001372062	1.683046632 Hartree
27	C1 Ryd(4d)	0.000095848	3.547553574 Hartree
28	C2 Cor(1s)	1.999986845	-10.169604470 Hartree
29	C2 Val(2s)	0.874818477	-0.038925689 Hartree
30	C2 Ryd(3s)	0.000361444	3.568900230 Hartree
31	C2 Ryd(4s)	0.000106522	9.201012099 Hartree
32	C2 Ryd(5s)	0.000006902	5.560315307 Hartree
33	C2 Val(2p)	1.039263043	-0.089518403 Hartree
34	C2 Ryd(3p)	0.001531739	0.643116298 Hartree
35	C2 Ryd(4p)	0.000172076	1.979968643 Hartree
36	C2 Ryd(5p)	0.000069395	1.202167206 Hartree
37	C2 Val(2p)	1.084972797	-0.007809162 Hartree
38	C2 Ryd(3p)	0.003334778	1.044113531 Hartree
39	C2 Ryd(4p)	0.000238753	2.775006612 Hartree
40	C2 Ryd(5p)	0.000108518	2.624268617 Hartree
41	C2 Val(2p)	1.054772969	-0.009515839 Hartree
42	C2 Ryd(3p)	0.003969253	1.150700932 Hartree
43	C2 Ryd(4p)	0.000204943	2.751847908 Hartree
44	C2 Ryd(5p)	0.000083102	2.804335921 Hartree
45	C2 Ryd(3d)	0.000420410	1.367994024 Hartree
46	C2 Ryd(4d)	0.000136711	3.400979398 Hartree
47	C2 Ryd(3d)	0.000388531	1.363303353 Hartree
48	C2 Ryd(4d)	0.000161757	3.382792799 Hartree
49	C2 Ryd(4d)	0.000752653	2.477386079 Hartree
50	C2 Ryd(3d)	0.000834600	3.748760824 Hartree
51	C2 Ryd(3d)	0.000953966	2.392122242 Hartree
52	C2 Ryd(4d)	0.000204140	3.692793016 Hartree
53	C2 Ryd(3d)	0.000727457	2.071910974 Hartree
54	C2 Ryd(4d)	0.000479551	3.814689236 Hartree
55	C3 Cor(1s)	1.999986632	-10.200894346 Hartree
56	C3 Val(2s)	0.826854091	-0.027963956 Hartree
57	C3 Ryd(3s)	0.000753357	2.668977199 Hartree
58	C3 Ryd(4s)	0.000104215	11.863106975 Hartree
59	C3 Ryd(5s)	0.000009084	3.738656634 Hartree
60	C3 Val(2p)	0.994259957	-0.095482351 Hartree
61	C3 Ryd(3p)	0.000819634	0.678614722 Hartree
62	C3 Ryd(5p)	0.000039207	1.666677644 Hartree
63	C3 Ryd(4p)	0.000164150	1.435952650 Hartree
64	C3 Val(2p)	0.900093245	0.004018611 Hartree
65	C3 Ryd(3p)	0.005668156	1.178152285 Hartree
66	C3 Ryd(4p)	0.000171438	2.350749338 Hartree
67	C3 Ryd(5p)	0.000102235	2.656315242 Hartree
68	C3 Val(2p)	1.100968336	-0.016107990 Hartree
69	C3 Ryd(3p)	0.003606102	1.041351923 Hartree
70	C3 Ryd(4p)	0.000413899	2.917659372 Hartree
71	C3 Ryd(5p)	0.000143007	3.672759708 Hartree
72	C3 Ryd(3d)	0.001067929	1.827227772 Hartree
73	C3 Ryd(4d)	0.000155370	2.853642601 Hartree
74	C3 Ryd(3d)	0.000532997	1.791561776 Hartree
75	C3 Ryd(4d)	0.000078294	2.892760263 Hartree
76	C3 Ryd(3d)	0.000648053	2.453256770 Hartree
77	C3 Ryd(4d)	0.000583127	3.749836062 Hartree
78	C3 Ryd(3d)	0.000843907	2.157082103 Hartree
79	C3 Ryd(4d)	0.000299460	3.417989607 Hartree
80	C3 Ryd(3d)	0.000971103	2.529749335 Hartree
81	C3 Ryd(4d)	0.000718664	3.635451791 Hartree
82	C4 Cor(1s)	1.999986845	-10.169604470 Hartree
83	C4 Val(2s)	0.874818477	-0.038925689 Hartree
84	C4 Ryd(3s)	0.000361444	3.568900330 Hartree
85	C4 Ryd(4s)	0.000106522	9.201014224 Hartree
86	C4 Ryd(5s)	0.000006902	5.560328485 Hartree
87	C4 Val(2p)	1.039263043	-0.089518403 Hartree
88	C4 Ryd(3p)	0.001531739	0.643116298 Hartree
89	C4 Ryd(4p)	0.000172076	1.979968611 Hartree
90	C4 Ryd(5p)	0.000069395	1.202167238 Hartree
91	C4 Val(2p)	1.084972797	-0.007809162 Hartree
92	C4 Ryd(3p)	0.003334778	1.044113521 Hartree
93	C4 Ryd(4p)	0.000238753	2.775006790 Hartree
94	C4 Ryd(5p)	0.000108518	2.624268899 Hartree
95	C4 Val(2p)	1.054772969	-0.009515839 Hartree
96	C4 Ryd(3p)	0.003969253	1.150700914 Hartree
97	C4 Ryd(4p)	0.000204943	2.751847860 Hartree
98	C4 Ryd(5p)	0.000083102	2.804335968 Hartree
99	C4 Ryd(3d)	0.000420410	1.367994024 Hartree
100	C4 Ryd(4d)	0.000136711	3.400979398 Hartree
101	C4 Ryd(3d)	0.000388531	1.363303353 Hartree
102	C4 Ryd(4d)	0.000161757	3.382792801 Hartree
103	C4 Ryd(4d)	0.000752653	2.477386072 Hartree
104	C4 Ryd(3d)	0.000834600	3.748760823 Hartree
105	C4 Ryd(3d)	0.000953966	2.392122233 Hartree
106	C4 Ryd(4d)	0.000204140	3.692793016 Hartree
107	C4 Ryd(3d)	0.000727457	2.071910965 Hartree
108	C4 Ryd(4d)	0.000479551	3.814689235 Hartree
109	C5 Cor(1s)	1.999986923	-10.157189573 Hartree
110	C5 Val(2s)	0.924543288	-0.046868074 Hartree
111	C5 Ryd(3s)	0.000774114	1.789378906 Hartree
112	C5 Ryd(4s)	0.000030406	16.610391187 Hartree
113	C5 Ryd(5s)	0.000018755	6.041043235 Hartree
114	C5 Val(2p)	1.023292009	-0.093490426 Hartree
115	C5 Ryd(3p)	0.000999236	0.582197777 Hartree
116	C5 Ryd(4p)	0.000453650	0.317037182 Hartree
117	C5 Ryd(5p)	0.000027275	2.845446194 Hartree
118	C5 Val(2p)	1.085149041	-0.003420110 Hartree
119	C5 Ryd(3p)	0.003547802	0.894644997 Hartree
120	C5 Ryd(4p)	0.000258773	0.932959189 Hartree
121	C5 Ryd(5p)	0.000144468	3.647594428 Hartree
122	C5 Val(2p)	1.144645799	-0.020965176 Hartree
123	C5 Ryd(3p)	0.005166079	1.289916795 Hartree
124	C5 Ryd(4p)	0.000238237	0.774760000 Hartree
125	C5 Ryd(5p)	0.000062310	3.755777122 Hartree
126	C5 Ryd(3d)	0.000525270	1.349394016 Hartree
127	C5 Ryd(4d)	0.000073254	3.210338201 Hartree
128	C5 Ryd(3d)	0.000375920	1.360254268 Hartree
129	C5 Ryd(4d)	0.000036704	3.131338674 Hartree
130	C5 Ryd(3d)	0.000980597	2.307790588 Hartree
131	C5 Ryd(4d)	0.000572581	3.924532837 Hartree
132	C5 Ryd(3d)	0.001336852	2.198474354 Hartree
133	C5 Ryd(4d)	0.000125089	3.639660266 Hartree
134	C5 Ryd(3d)	0.001186943	1.954265395 Hartree
135	C5 Ryd(4d)	0.000299784	3.783433387 Hartree
136	C6 Cor(1s)	1.999986969	-10.163282059 Hartree
137	C6 Val(2s)	0.882362049	-0.037056960 Hartree
138	C6 Ryd(3s)	0.000206248	2.463100808 Hartree
139	C6 Ryd(4s)	0.000080949	10.808675972 Hartree
140	C6 Ryd(5s)	0.000011898	10.214005110 Hartree
141	C6 Val(2p)	1.021111894	-0.081687415 Hartree
142	C6 Ryd(3p)	0.001522481	0.621246226 Hartree
143	C6 Ryd(4p)	0.000168972	2.268443273 Hartree
144	C6 Ryd(5p)	0.000033558	0.839247760 Hartree
145	C6 Val(2p)	1.060599794	-0.007756199 Hartree
146	C6 Ryd(3p)	0.005343115	1.220010416 Hartree
147	C6 Ryd(4p)	0.000251840	2.886605022 Hartree
148	C6 Ryd(5p)	0.000073107	1.941261001 Hartree
149	C6 Val(2p)	1.082986692	0.007874584 Hartree
150	C6 Ryd(3p)	0.002681587	0.959874695 Hartree
151	C6 Ryd(4p)	0.000216467	2.710374965 Hartree
152	C6 Ryd(5p)	0.000098823	1.955957044 Hartree
153	C6 Ryd(3d)	0.000321013	1.684785458 Hartree
154	C6 Ryd(4d)	0.000146053	3.066376516 Hartree
155	C6 Ryd(3d)	0.000347122	1.664272806 Hartree
156	C6 Ryd(4d)	0.000080324	3.060339907 Hartree
157	C6 Ryd(4d)	0.000584637	2.242655986 Hartree
158	C6 Ryd(3d)	0.000666710	3.816687488 Hartree
159	C6 Ryd(3d)	0.000835771	2.113954569 Hartree
160	C6 Ryd(4d)	0.000219289	3.508175453 Hartree
161	C6 Ryd(3d)	0.000788948	2.720921083 Hartree
162	C6 Ryd(4d)	0.000731969	3.584493986 Hartree
163	C7 Cor(1s)	1.999986923	-10.157189573 Hartree
164	C7 Val(2s)	0.924543288	-0.046868073 Hartree
165	C7 Ryd(3s)	0.000774114	1.789378856 Hartree
166	C7 Ryd(4s)	0.000030406	16.610425784 Hartree
167	C7 Ryd(5s)	0.000018754	6.041003121 Hartree
168	C7 Val(2p)	1.023292009	-0.093490426 Hartree
169	C7 Ryd(3p)	0.000999236	0.582197777 Hartree
170	C7 Ryd(4p)	0.000453650	0.317037187 Hartree
171	C7 Ryd(5p)	0.000027275	2.845446190 Hartree
172	C7 Val(2p)	1.085149041	-0.003420110 Hartree
173	C7 Ryd(3p)	0.003547802	0.894644995 Hartree
174	C7 Ryd(4p)	0.000258773	0.932959207 Hartree
175	C7 Ryd(5p)	0.000144468	3.647594411 Hartree
176	C7 Val(2p)	1.144645799	-0.020965176 Hartree
177	C7 Ryd(3p)	0.005166079	1.289916792 Hartree
178	C7 Ryd(4p)	0.000238237	0.774759843 Hartree
179	C7 Ryd(5p)	0.000062310	3.755777109 Hartree
180	C7 Ryd(3d)	0.000525270	1.349394016 Hartree
181	C7 Ryd(4d)	0.000073254	3.210338201 Hartree
182	C7 Ryd(3d)	0.000375920	1.360254268 Hartree
183	C7 Ryd(4d)	0.000036704	3.131338674 Hartree
184	C7 Ryd(3d)	0.000980597	2.307790591 Hartree
185	C7 Ryd(4d)	0.000572581	3.924532839 Hartree
186	C7 Ryd(3d)	0.001336852	2.198474362 Hartree
187	C7 Ryd(4d)	0.000125089	3.639660267 Hartree
188	C7 Ryd(3d)	0.001186943	1.954265396 Hartree
189	C7 Ryd(4d)	0.000299784	3.783433388 Hartree
190	H8 Val(1s)	0.800392897	0.067782344 Hartree
191	H8 Ryd(2s)	0.000691304	1.016898205 Hartree
192	H8 Ryd(3s)	0.000142414	2.311623229 Hartree
193	H8 Ryd(2p)	0.000182408	1.834278625 Hartree
194	H8 Ryd(2p)	0.000213325	2.378951597 Hartree
195	H8 Ryd(2p)	0.000603503	2.513607937 Hartree
196	C9 Cor(1s)	1.999986313	-10.158307412 Hartree
197	C9 Val(2s)	1.079819062	-0.156092844 Hartree
198	C9 Ryd(3s)	0.000151101	1.196572064 Hartree
199	C9 Ryd(4s)	0.000011890	2.017078768 Hartree
200	C9 Ryd(5s)	0.000006190	21.464346121 Hartree
201	C9 Val(2p)	1.202687981	-0.084936702 Hartree
202	C9 Ryd(3p)	0.000432581	0.560588232 Hartree
203	C9 Ryd(4p)	0.000107308	1.162936476 Hartree
204	C9 Ryd(5p)	0.000010206	2.357028251 Hartree
205	C9 Val(2p)	1.075289271	-0.061100691 Hartree
206	C9 Ryd(3p)	0.000907507	0.528654782 Hartree
207	C9 Ryd(4p)	0.000192767	1.523751638 Hartree
208	C9 Ryd(5p)	0.000080249	2.653880084 Hartree
209	C9 Val(2p)	1.209530431	-0.083637210 Hartree
210	C9 Ryd(3p)	0.002878284	0.595905269 Hartree
211	C9 Ryd(4p)	0.000031678	1.262999891 Hartree
212	C9 Ryd(5p)	0.000007158	2.593656164 Hartree
213	C9 Ryd(3d)	0.000766806	1.639333096 Hartree
214	C9 Ryd(4d)	0.000011666	3.015255163 Hartree
215	C9 Ryd(3d)	0.000958514	1.733863846 Hartree
216	C9 Ryd(4d)	0.000022965	3.161351693 Hartree
217	C9 Ryd(3d)	0.000382089	1.757600185 Hartree
218	C9 Ryd(4d)	0.000124871	3.296359823 Hartree
219	C9 Ryd(3d)	0.001468795	1.873035064 Hartree
220	C9 Ryd(4d)	0.000058755	3.419121993 Hartree
221	C9 Ryd(3d)	0.001132756	1.813016572 Hartree
222	C9 Ryd(4d)	0.000039412	3.310877403 Hartree
223	H10 Val(1s)	0.795418488	0.056495244 Hartree
224	H10 Ryd(2s)	0.000653367	0.497950934 Hartree
225	H10 Ryd(3s)	0.000048600	2.333187591 Hartree
226	H10 Ryd(2p)	0.000146719	2.062186461 Hartree
227	H10 Ryd(2p)	0.000147496	2.094034752 Hartree
228	H10 Ryd(2p)	0.000341138	2.330463857 Hartree
229	H11 Val(1s)	0.795418488	0.056495244 Hartree
230	H11 Ryd(2s)	0.000653367	0.497950935 Hartree
231	H11 Ryd(3s)	0.000048600	2.333187591 Hartree
232	H11 Ryd(2p)	0.000146719	2.062186461 Hartree
233	H11 Ryd(2p)	0.000147496	2.094034752 Hartree
234	H11 Ryd(2p)	0.000341138	2.330463857 Hartree
235	H12 Val(1s)	0.792995342	0.054991295 Hartree
236	H12 Ryd(2s)	0.000923557	0.528103739 Hartree
237	H12 Ryd(3s)	0.000044957	2.375727747 Hartree
238	H12 Ryd(2p)	0.000530896	2.455574701 Hartree
239	H12 Ryd(2p)	0.000139174	2.027662294 Hartree
240	H12 Ryd(2p)	0.000046839	1.900765429 Hartree
241	H13 Val(1s)	0.800392897	0.067782344 Hartree
242	H13 Ryd(2s)	0.000691304	1.016898199 Hartree
243	H13 Ryd(3s)	0.000142414	2.311623228 Hartree
244	H13 Ryd(2p)	0.000182408	1.834278625 Hartree
245	H13 Ryd(2p)	0.000213325	2.378951597 Hartree
246	H13 Ryd(2p)	0.000603503	2.513607936 Hartree
247	C14 Cor(1s)	1.999986651	-10.167492323 Hartree
248	C14 Val(2s)	1.080110520	-0.165861325 Hartree
249	C14 Ryd(3s)	0.000360243	1.384283967 Hartree
250	C14 Ryd(4s)	0.000008313	1.629109944 Hartree
251	C14 Ryd(5s)	0.000004851	19.988243815 Hartree
252	C14 Val(2p)	1.198451259	-0.094333559 Hartree
253	C14 Ryd(3p)	0.000482558	0.535887174 Hartree
254	C14 Ryd(4p)	0.000113859	1.223876021 Hartree
255	C14 Ryd(5p)	0.000010269	2.267404146 Hartree
256	C14 Val(2p)	1.184800551	-0.089666508 Hartree
257	C14 Ryd(3p)	0.002445165	0.572391148 Hartree
258	C14 Ryd(4p)	0.000057097	1.582144795 Hartree
259	C14 Ryd(5p)	0.000016439	2.636399223 Hartree
260	C14 Val(2p)	1.114974642	-0.076598209 Hartree
261	C14 Ryd(3p)	0.001662767	0.599600782 Hartree
262	C14 Ryd(4p)	0.000171288	2.035566739 Hartree
263	C14 Ryd(5p)	0.000045879	2.735152659 Hartree
264	C14 Ryd(3d)	0.001739403	1.551920831 Hartree
265	C14 Ryd(4d)	0.000051999	3.499726890 Hartree
266	C14 Ryd(3d)	0.000340364	1.474640760 Hartree
267	C14 Ryd(4d)	0.000028768	2.923440729 Hartree
268	C14 Ryd(3d)	0.001530771	1.686418052 Hartree
269	C14 Ryd(4d)	0.000076306	3.604226771 Hartree
270	C14 Ryd(3d)	0.000605423	1.693227284 Hartree
271	C14 Ryd(4d)	0.000048433	3.264809316 Hartree
272	C14 Ryd(3d)	0.001372062	1.683046629 Hartree
273	C14 Ryd(4d)	0.000095848	3.547553573 Hartree
274	H15 Val(1s)	0.800188204	0.038370820 Hartree
275	H15 Ryd(2s)	0.001264960	0.519688124 Hartree
276	H15 Ryd(3s)	0.000051940	2.356976418 Hartree
277	H15 Ryd(2p)	0.000395041	2.340087334 Hartree
278	H15 Ryd(2p)	0.000187508	2.150908587 Hartree
279	H15 Ryd(2p)	0.000102851	1.991740046 Hartree
280	H16 Val(1s)	0.788774066	0.050086329 Hartree
281	H16 Ryd(2s)	0.001386239	0.491197519 Hartree
282	H16 Ryd(3s)	0.000049448	2.373884594 Hartree
283	H16 Ryd(2p)	0.000358567	2.335056400 Hartree
284	H16 Ryd(2p)	0.000208588	2.179678618 Hartree
285	H16 Ryd(2p)	0.000076319	1.993131734 Hartree
286	H17 Val(1s)	0.786999475	0.055959203 Hartree
287	H17 Ryd(2s)	0.000660833	0.565280330 Hartree
288	H17 Ryd(3s)	0.000058420	2.264808634 Hartree
289	H17 Ryd(2p)	0.000054031	1.890877172 Hartree
290	H17 Ryd(2p)	0.000208545	2.217638507 Hartree
291	H17 Ryd(2p)	0.000330448	2.350067749 Hartree
292	N18 Cor(1s)	1.999992892	-14.318017818 Hartree
293	N18 Val(2s)	1.346421572	-0.441481305 Hartree
294	N18 Ryd(3s)	0.000189009	1.620167410 Hartree
295	N18 Ryd(4s)	0.000032570	1.156657321 Hartree
296	N18 Ryd(5s)	0.000004238	33.982952081 Hartree
297	N18 Val(2p)	1.760985965	-0.240342683 Hartree
298	N18 Ryd(3p)	0.008023336	0.395445050 Hartree
299	N18 Ryd(4p)	0.000070680	1.088532756 Hartree
300	N18 Ryd(5p)	0.000016594	3.605726912 Hartree
301	N18 Val(2p)	1.309357591	-0.195773312 Hartree
302	N18 Ryd(3p)	0.002643749	0.515197883 Hartree
303	N18 Ryd(4p)	0.000503749	1.005871482 Hartree
304	N18 Ryd(5p)	0.000029115	4.342088151 Hartree
305	N18 Val(2p)	1.366564476	-0.202656667 Hartree
306	N18 Ryd(3p)	0.002350490	0.564973114 Hartree
307	N18 Ryd(4p)	0.000118406	1.187621977 Hartree
308	N18 Ryd(5p)	0.000029901	4.204874227 Hartree
309	N18 Ryd(3d)	0.001637758	1.456229322 Hartree
310	N18 Ryd(4d)	0.000026114	4.947199694 Hartree
311	N18 Ryd(3d)	0.003231291	1.544131789 Hartree
312	N18 Ryd(4d)	0.000006622	4.995531036 Hartree
313	N18 Ryd(3d)	0.000286091	1.824281908 Hartree
314	N18 Ryd(4d)	0.000157524	5.163372545 Hartree
315	N18 Ryd(3d)	0.002919165	1.688847151 Hartree
316	N18 Ryd(4d)	0.000032280	5.049444870 Hartree
317	N18 Ryd(3d)	0.001744785	1.596815399 Hartree
318	N18 Ryd(4d)	0.000030665	5.056167397 Hartree
319	H19 Val(1s)	0.623396277	0.102251204 Hartree
320	H19 Ryd(2s)	0.000607565	1.019757905 Hartree
321	H19 Ryd(3s)	0.000131667	2.173578005 Hartree
322	H19 Ryd(2p)	0.000608920	2.002097087 Hartree
323	H19 Ryd(2p)	0.000212879	2.155511451 Hartree
324	H19 Ryd(2p)	0.000352371	2.446041066 Hartree
325	H20 Val(1s)	0.623396277	0.102251204 Hartree
326	H20 Ryd(2s)	0.000607565	1.019757907 Hartree
327	H20 Ryd(3s)	0.000131667	2.173578005 Hartree
328	H20 Ryd(2p)	0.000608920	2.002097087 Hartree
329	H20 Ryd(2p)	0.000212879	2.155511451 Hartree
330	H20 Ryd(2p)	0.000352371	2.446041066 Hartree
331	H21 Val(1s)	0.788774066	0.050086329 Hartree
332	H21 Ryd(2s)	0.001386239	0.491197519 Hartree
333	H21 Ryd(3s)	0.000049448	2.373884594 Hartree
334	H21 Ryd(2p)	0.000358567	2.335056401 Hartree
335	H21 Ryd(2p)	0.000208588	2.179678618 Hartree
336	H21 Ryd(2p)	0.000076319	1.993131734 Hartree
337	H22 Val(1s)	0.800188204	0.038370820 Hartree
338	H22 Ryd(2s)	0.001264960	0.519688122 Hartree
339	H22 Ryd(3s)	0.000051940	2.356976417 Hartree
340	H22 Ryd(2p)	0.000395041	2.340087334 Hartree
341	H22 Ryd(2p)	0.000187508	2.150908587 Hartree
342	H22 Ryd(2p)	0.000102851	1.991740046 Hartree
343	H23 Val(1s)	0.786999475	0.055959203 Hartree
344	H23 Ryd(2s)	0.000660833	0.565280330 Hartree
345	H23 Ryd(3s)	0.000058420	2.264808634 Hartree
346	H23 Ryd(2p)	0.000054031	1.890877172 Hartree
347	H23 Ryd(2p)	0.000208545	2.217638507 Hartree
348	H23 Ryd(2p)	0.000330448	2.350067749 Hartree

Natural Hybrid Orbitals

Display Range		- / 348
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999986651	-10.167492323 Hartree
2	CR(1)C2 s(100.00%)	1.999986845	-10.169604470 Hartree
3	CR(1)C3 s(100.00%)	1.999986632	-10.200894346 Hartree
4	CR(1)C4 s(100.00%)	1.999986845	-10.169604470 Hartree
5	CR(1)C5 s(100.00%)	1.999986923	-10.157189573 Hartree
6	CR(1)C6 s(100.00%)	1.999986969	-10.163282059 Hartree
7	CR(1)C7 s(100.00%)	1.999986923	-10.157189573 Hartree
8	CR(1)C9 s(100.00%)	1.999986313	-10.158307412 Hartree
9	CR(1)C14 s(100.00%)	1.999986651	-10.167492323 Hartree
10	CR(1)N18 s(100.00%)	1.999992892	-14.318017818 Hartree
11	LP(1)N18 s(12.97%)p6.70(86.91%)d0.01(0.12%)	1.860251679	-0.284261562 Hartree
12	BD(1)C1(C2) 1s(30.93%)p2.23(68.93%)d0.00(0.14%)	0.982253316	-0.051975712 Hartree
13	BD(1)C2(C1) 2s(30.72%)p2.25(69.22%)d0.00(0.06%)	1.015275618	-0.057841449 Hartree
14	BD(1)C1(H21) 1s(22.95%)p3.35(76.95%)d0.00(0.10%)	1.203769962	-0.121227038 Hartree
15	BD(1)H21(C1) 21s(99.94%)p0.00(0.06%)	0.789252602	0.051691084 Hartree
16	BD(1)C1(H22) 1s(22.65%)p3.41(77.25%)d0.00(0.10%)	1.191788566	-0.121948346 Hartree
17	BD(1)H22(C1) 22s(99.94%)p0.00(0.06%)	0.800685057	0.039989647 Hartree
18	BD(1)C1(H23) 1s(23.44%)p3.26(76.48%)d0.00(0.08%)	1.206876854	-0.117138030 Hartree
19	BD(1)H23(C1) 23s(99.95%)p0.00(0.05%)	0.787434984	0.056857663 Hartree
20	BD(1)C2(C3) 2s(33.61%)p1.97(66.30%)d0.00(0.09%)	0.987462575	0.004742799 Hartree
21	BD(1)C3(C2) 3s(36.15%)p1.76(63.78%)d0.00(0.07%)	1.009972698	-0.007481400 Hartree
22	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.039603888	-0.090025678 Hartree
23	BD(2)C3(C2) 3s(0.01%)p1.00(99.95%)d0.00(0.04%)	0.994884060	-0.096349378 Hartree
24	BD(1)C2(C7) 2s(35.50%)p1.81(64.43%)d0.00(0.07%)	1.014722142	0.005201529 Hartree
25	BD(1)C7(C2) 7s(36.20%)p1.76(63.69%)d0.00(0.12%)	0.975596957	0.020693308 Hartree
26	BD(1)C3(C4) 3s(36.15%)p1.76(63.78%)d0.00(0.07%)	1.009956852	-0.007467188 Hartree
27	BD(1)C4(C3) 4s(33.61%)p1.97(66.30%)d0.00(0.09%)	0.987451323	0.004750670 Hartree
28	BD(1)C3(N18) 3s(27.41%)p2.65(72.49%)d0.00(0.10%)	0.812219251	-0.015350056 Hartree
29	BD(1)N18(C3) 18s(37.02%)p1.70(62.80%)d0.00(0.17%)	1.196614927	-0.236863180 Hartree
30	BD(1)C4(C5) 4s(35.50%)p1.81(64.43%)d0.00(0.07%)	1.014720481	0.005202631 Hartree
31	BD(1)C5(C4) 5s(36.20%)p1.76(63.69%)d0.00(0.12%)	0.975596247	0.020692983 Hartree
32	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.039624985	-0.089764226 Hartree
33	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.023995674	-0.094322873 Hartree
34	BD(1)C4(C14) 4s(30.72%)p2.25(69.22%)d0.00(0.06%)	1.015278154	-0.057845828 Hartree
35	BD(1)C14(C4) 14s(30.93%)p2.23(68.93%)d0.00(0.14%)	0.982253316	-0.051975712 Hartree
36	BD(1)C5(C6) 5s(36.51%)p1.74(63.36%)d0.00(0.13%)	0.989546938	0.019975310 Hartree
37	BD(1)C6(C5) 6s(34.28%)p1.91(65.63%)d0.00(0.09%)	1.005334149	0.013230352 Hartree
38	BD(1)C5(H13) 5s(27.12%)p2.69(72.83%)d0.00(0.04%)	1.194866671	-0.095110324 Hartree
39	BD(1)H13(C5) 13s(99.93%)p0.00(0.07%)	0.801001884	0.070035634 Hartree
40	BD(1)C6(C7) 6s(34.28%)p1.91(65.63%)d0.00(0.09%)	1.005334738	0.013230718 Hartree
41	BD(1)C7(C6) 7s(36.51%)p1.74(63.36%)d0.00(0.13%)	0.989547584	0.019974631 Hartree
42	BD(2)C6(C7) 6s(0.01%)p1.00(99.96%)d0.00(0.03%)	1.021508500	-0.082544644 Hartree
43	BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.023967300	-0.093943031 Hartree
44	BD(1)C6(C9) 6s(31.26%)p2.20(68.69%)d0.00(0.05%)	1.018387493	-0.054621499 Hartree
45	BD(1)C9(C6) 9s(31.08%)p2.21(68.82%)d0.00(0.10%)	0.980066576	-0.044365251 Hartree
46	BD(1)C7(H8) 7s(27.12%)p2.69(72.83%)d0.00(0.04%)	1.194859625	-0.095110143 Hartree
47	BD(1)H8(C7) 8s(99.93%)p0.00(0.07%)	0.801001884	0.070035634 Hartree
48	BD(1)C9(H10) 9s(23.08%)p3.33(76.84%)d0.00(0.08%)	1.197373825	-0.108752142 Hartree
49	BD(1)H10(C9) 10s(99.94%)p0.00(0.06%)	0.795887246	0.057534862 Hartree
50	BD(1)C9(H11) 9s(23.08%)p3.33(76.84%)d0.00(0.08%)	1.197373825	-0.108752142 Hartree
51	BD(1)H11(C9) 11s(99.94%)p0.00(0.06%)	0.795887246	0.057534862 Hartree
52	BD(1)C9(H12) 9s(22.72%)p3.40(77.20%)d0.00(0.08%)	1.197566833	-0.111086977 Hartree
53	BD(1)H12(C9) 12s(99.94%)p0.00(0.06%)	0.793519031	0.056587172 Hartree
54	BD(1)C14(H15) 14s(22.65%)p3.41(77.25%)d0.00(0.10%)	1.191788566	-0.121948346 Hartree
55	BD(1)H15(C14) 15s(99.94%)p0.00(0.06%)	0.800685057	0.039989647 Hartree
56	BD(1)C14(H16) 14s(22.95%)p3.35(76.95%)d0.00(0.10%)	1.203769962	-0.121227038 Hartree
57	BD(1)H16(C14) 16s(99.94%)p0.00(0.06%)	0.789252602	0.051691084 Hartree
58	BD(1)C14(H17) 14s(23.44%)p3.26(76.48%)d0.00(0.08%)	1.206876854	-0.117138030 Hartree
59	BD(1)H17(C14) 17s(99.95%)p0.00(0.05%)	0.787434984	0.056857663 Hartree
60	BD(1)N18(H19) 18s(24.91%)p3.01(74.91%)d0.01(0.18%)	1.371492795	-0.275356188 Hartree
61	BD(1)H19(N18) 19s(99.94%)p0.00(0.06%)	0.623797586	0.106028341 Hartree
62	BD(1)N18(H20) 18s(24.91%)p3.01(74.91%)d0.01(0.18%)	1.371492795	-0.275356188 Hartree
63	BD(1)H20(N18) 20s(99.94%)p0.00(0.06%)	0.623797586	0.106028341 Hartree
64	RY(1)C1 s(0.85%)p99.99(95.79%)d3.97(3.37%)	0.002559309	0.772275067 Hartree
65	RY(2)C1 s(3.45%)p17.46(60.31%)d10.49(36.24%)	0.000972865	0.968198301 Hartree
66	RY(3)C1 s(28.45%)p2.03(57.73%)d0.49(13.82%)	0.000622623	1.244563038 Hartree
67	RY(4)C1 s(7.39%)p4.55(33.60%)d7.99(59.01%)	0.000289603	2.312228484 Hartree
68	RY(5)C1 s(4.04%)p2.34(9.45%)d21.41(86.51%)	0.000203391	1.710200370 Hartree
69	RY(6)C1 s(3.17%)p11.46(36.37%)d19.04(60.46%)	0.000087373	1.132592628 Hartree
70	RY(7)C1 s(24.01%)p1.38(33.20%)d1.78(42.79%)	0.000074001	1.305401551 Hartree
71	RY(8)C1 s(10.75%)p1.37(14.75%)d6.93(74.50%)	0.000044824	1.288258156 Hartree
72	RY(9)C1 s(8.33%)p4.38(36.46%)d6.63(55.21%)	0.000019512	1.212697034 Hartree
73	RY(10)C1 s(4.66%)p15.05(70.05%)d5.43(25.29%)	0.000016162	1.197520850 Hartree
74	RY(11)C1 s(4.60%)p9.28(42.67%)d11.47(52.74%)	0.000007816	2.552026192 Hartree
75	RY(12)C1 s(5.95%)p10.71(63.71%)d5.10(30.34%)	0.000005137	2.670738402 Hartree
76	RY(13)C1 s(43.41%)p0.55(23.67%)d0.76(32.92%)	0.000006072	3.155569683 Hartree
77	RY(14)C1 s(48.12%)p0.68(32.93%)d0.39(18.94%)	0.000003330	5.632415160 Hartree
78	RY(15)C1 s(24.12%)p2.70(65.18%)d0.44(10.70%)	0.000001293	2.571539197 Hartree
79	RY(16)C1 s(55.79%)p0.72(40.20%)d0.07(4.01%)	0.000001767	11.503696218 Hartree
80	RY(17)C1 s(1.03%)p54.76(56.25%)d41.59(42.72%)	0.000000036	3.316455837 Hartree
81	RY(18)C1 s(1.13%)p17.87(20.22%)d69.48(78.64%)	0.000000098	2.934541851 Hartree
82	RY(19)C1 s(0.09%)p22.61(2.06%)d99.99(97.85%)	0.000000001	3.473658657 Hartree
83	RY(20)C1 s(1.69%)p9.37(15.84%)d48.80(82.47%)	0.000000377	3.584690481 Hartree
84	RY(21)C1 s(18.18%)p1.95(35.53%)d2.55(46.29%)	0.000000708	4.206639939 Hartree
85	RY(22)C1 s(0.84%)p64.43(54.41%)d52.99(44.75%)	0.000000081	3.358996118 Hartree
86	RY(1)C2 s(0.87%)p94.68(82.66%)d18.87(16.47%)	0.004713439	1.597568906 Hartree
87	RY(2)C2 s(0.37%)p99.99(89.01%)d28.99(10.62%)	0.002964952	1.183156238 Hartree
88	RY(3)C2 s(0.27%)p99.99(91.67%)d29.99(8.06%)	0.001633292	0.751481685 Hartree
89	RY(4)C2 s(20.11%)p0.78(15.66%)d3.19(64.22%)	0.000731788	2.423340193 Hartree
90	RY(5)C2 s(5.35%)p1.83(9.78%)d15.86(84.86%)	0.000596842	2.490561021 Hartree
91	RY(6)C2 s(1.05%)p42.39(44.57%)d51.71(54.37%)	0.000414150	3.112611747 Hartree
92	RY(7)C2 s(33.18%)p1.15(38.22%)d0.86(28.60%)	0.000261058	5.413890910 Hartree
93	RY(8)C2 s(0.37%)p45.20(16.71%)d99.99(82.92%)	0.000179887	1.615319384 Hartree
94	RY(9)C2 s(8.23%)p8.56(70.52%)d2.58(21.25%)	0.000120158	3.198978516 Hartree
95	RY(10)C2 s(16.43%)p1.51(24.80%)d3.58(58.77%)	0.000114100	2.601208935 Hartree
96	RY(11)C2 s(0.65%)p45.54(29.51%)d99.99(69.85%)	0.000095281	2.853859613 Hartree
97	RY(12)C2 s(12.87%)p1.50(19.35%)d5.27(67.78%)	0.000065114	2.841513975 Hartree
98	RY(13)C2 s(65.15%)p0.31(20.46%)d0.22(14.38%)	0.000044559	7.163668570 Hartree
99	RY(14)C2 s(4.12%)p11.84(48.85%)d11.40(47.02%)	0.000026232	2.404934505 Hartree
100	RY(15)C2 s(30.13%)p0.83(24.96%)d1.49(44.91%)	0.000021072	2.256143778 Hartree
101	RY(16)C2 s(3.41%)p12.82(43.70%)d15.52(52.89%)	0.000010470	2.700185063 Hartree
102	RY(17)C2 s(5.06%)p9.83(49.70%)d8.95(45.25%)	0.000006510	2.507392518 Hartree
103	RY(18)C2 s(5.67%)p3.21(18.21%)d13.42(76.12%)	0.000006803	2.327634412 Hartree
104	RY(19)C2 s(3.28%)p13.40(43.87%)d16.14(52.85%)	0.000002557	2.207298395 Hartree
105	RY(20)C2 s(3.06%)p2.80(8.58%)d28.84(88.36%)	0.000001366	3.717475207 Hartree
106	RY(21)C2 s(80.42%)p0.14(10.97%)d0.11(8.60%)	0.000000573	4.763228187 Hartree
107	RY(22)C2 s(0.10%)p99.99(98.33%)d15.04(1.56%)	0.000000063	2.879187201 Hartree
108	RY(1)C3 s(0.00%)p1.00(87.60%)d0.14(12.40%)	0.004077553	1.247547025 Hartree
109	RY(2)C3 s(1.04%)p86.36(90.16%)d8.42(8.79%)	0.004053899	1.420813396 Hartree
110	RY(3)C3 s(10.15%)p2.62(26.61%)d6.23(63.24%)	0.001368050	1.621697528 Hartree
111	RY(4)C3 s(7.18%)p4.90(35.20%)d8.02(57.62%)	0.001007218	2.045314760 Hartree
112	RY(5)C3 s(0.00%)p1.00(2.37%)d41.25(97.63%)	0.000623834	1.992775761 Hartree
113	RY(6)C3 s(6.99%)p1.15(8.04%)d12.16(84.98%)	0.000547033	2.775753100 Hartree
114	RY(7)C3 s(0.00%)p1.00(78.11%)d0.28(21.88%)	0.000496699	3.484967705 Hartree
115	RY(8)C3 s(24.27%)p1.15(27.89%)d1.97(47.84%)	0.000422873	4.062436694 Hartree
116	RY(9)C3 s(67.67%)p0.14(9.71%)d0.33(22.62%)	0.000119897	3.509520512 Hartree
117	RY(10)C3 s(4.25%)p3.56(15.12%)d18.99(80.63%)	0.000117948	2.658981439 Hartree
118	RY(11)C3 s(0.00%)p1.00(20.26%)d3.94(79.73%)	0.000065418	3.040458583 Hartree
119	RY(12)C3 s(4.43%)p11.72(51.87%)d9.87(43.70%)	0.000052335	3.140926882 Hartree
120	RY(13)C3 s(0.00%)p1.00(39.93%)d1.50(60.07%)	0.000032170	3.483954466 Hartree
121	RY(14)C3 s(36.47%)p1.39(50.60%)d0.35(12.93%)	0.000022169	3.984724580 Hartree
122	RY(15)C3 s(29.23%)p1.54(44.97%)d0.88(25.80%)	0.000009416	6.393650447 Hartree
123	RY(16)C3 s(6.47%)p4.95(32.06%)d9.50(61.47%)	0.000006889	3.171592000 Hartree
124	RY(17)C3 s(1.31%)p65.07(85.27%)d10.24(13.42%)	0.000005552	1.128626046 Hartree
125	RY(18)C3 s(0.00%)p1.00(56.91%)d0.76(43.09%)	0.000002756	2.672315534 Hartree
126	RY(19)C3 s(1.94%)p22.36(43.28%)d28.31(54.79%)	0.000002705	1.789877576 Hartree
127	RY(20)C3 s(5.81%)p1.02(5.91%)d15.19(88.28%)	0.000001449	3.967663983 Hartree
128	RY(21)C3 s(0.54%)p99.99(86.59%)d23.83(12.87%)	0.000000020	2.597936516 Hartree
129	RY(22)C3 s(92.51%)p0.02(1.55%)d0.06(5.94%)	0.000000271	2.977109572 Hartree
130	RY(1)C4 s(0.88%)p94.03(82.65%)d18.74(16.47%)	0.004710193	1.598576368 Hartree
131	RY(2)C4 s(0.37%)p99.99(89.00%)d28.74(10.63%)	0.002966772	1.183140676 Hartree
132	RY(3)C4 s(0.28%)p99.99(91.82%)d27.84(7.89%)	0.001633720	0.751602678 Hartree
133	RY(4)C4 s(20.43%)p0.77(15.71%)d3.13(63.87%)	0.000730740	2.457348077 Hartree
134	RY(5)C4 s(5.10%)p1.72(8.77%)d16.90(86.14%)	0.000589168	2.522491297 Hartree
135	RY(6)C4 s(1.08%)p41.11(44.49%)d50.30(54.43%)	0.000414606	3.110559274 Hartree
136	RY(7)C4 s(33.18%)p1.15(38.08%)d0.87(28.73%)	0.000260924	5.375516597 Hartree
137	RY(8)C4 s(0.42%)p42.75(17.89%)d99.99(81.69%)	0.000178913	1.605399880 Hartree
138	RY(9)C4 s(7.29%)p10.20(74.40%)d2.51(18.30%)	0.000119630	3.283369030 Hartree
139	RY(10)C4 s(17.28%)p1.23(21.28%)d3.55(61.43%)	0.000113671	2.534790677 Hartree
140	RY(11)C4 s(0.63%)p46.17(28.99%)d99.99(70.38%)	0.000095560	2.841059160 Hartree
141	RY(12)C4 s(12.46%)p1.55(19.34%)d5.48(68.21%)	0.000065388	2.795359265 Hartree
142	RY(13)C4 s(65.50%)p0.31(20.46%)d0.21(14.04%)	0.000044606	7.188480143 Hartree
143	RY(14)C4 s(4.12%)p11.88(48.93%)d11.40(46.95%)	0.000026240	2.403043147 Hartree
144	RY(15)C4 s(30.14%)p0.83(24.95%)d1.49(44.91%)	0.000021072	2.256702574 Hartree
145	RY(16)C4 s(3.41%)p12.79(43.65%)d15.50(52.93%)	0.000010466	2.700690859 Hartree
146	RY(17)C4 s(5.00%)p10.02(50.15%)d8.96(44.84%)	0.000006512	2.502643063 Hartree
147	RY(18)C4 s(5.72%)p3.11(17.77%)d13.38(76.51%)	0.000006806	2.331901924 Hartree
148	RY(19)C4 s(3.28%)p13.39(43.86%)d16.13(52.86%)	0.000002556	2.207862012 Hartree
149	RY(20)C4 s(80.42%)p0.14(10.97%)d0.11(8.61%)	0.000000574	4.763116495 Hartree
150	RY(21)C4 s(3.06%)p2.80(8.58%)d28.84(88.36%)	0.000001366	3.717552004 Hartree
151	RY(22)C4 s(0.10%)p99.99(98.33%)d15.04(1.56%)	0.000000063	2.879183517 Hartree
152	RY(1)C5 s(2.08%)p42.05(87.64%)d4.93(10.28%)	0.005722053	1.441707468 Hartree
153	RY(2)C5 s(0.21%)p99.99(87.63%)d56.90(12.16%)	0.001954393	0.963388571 Hartree
154	RY(3)C5 s(0.06%)p99.99(83.09%)d99.99(16.85%)	0.000984231	0.546721759 Hartree
155	RY(4)C5 s(1.77%)p0.79(1.41%)d54.55(96.82%)	0.000685594	2.068720456 Hartree
156	RY(5)C5 s(2.03%)p8.28(16.85%)d39.88(81.12%)	0.000577706	2.839881290 Hartree
157	RY(6)C5 s(3.27%)p17.84(58.39%)d11.71(38.34%)	0.000329053	2.927747191 Hartree
158	RY(7)C5 s(43.35%)p0.20(8.64%)d1.11(48.00%)	0.000192187	1.648796794 Hartree
159	RY(8)C5 s(5.20%)p9.53(49.51%)d8.72(45.30%)	0.000122286	2.495540719 Hartree
160	RY(9)C5 s(24.54%)p1.17(28.72%)d1.91(46.74%)	0.000084540	2.822802896 Hartree
161	RY(10)C5 s(6.06%)p3.93(23.82%)d11.57(70.12%)	0.000079412	1.505446142 Hartree
162	RY(11)C5 s(3.28%)p25.54(83.69%)d3.98(13.03%)	0.000047265	2.832085111 Hartree
163	RY(12)C5 s(8.00%)p4.73(37.82%)d6.77(54.19%)	0.000025875	2.977872784 Hartree
164	RY(13)C5 s(49.67%)p0.79(39.47%)d0.22(10.86%)	0.000014749	9.153883581 Hartree
165	RY(14)C5 s(8.93%)p6.61(58.99%)d3.59(32.08%)	0.000010869	2.599578596 Hartree
166	RY(15)C5 s(82.31%)p0.11(9.01%)d0.11(8.68%)	0.000010395	3.252228207 Hartree
167	RY(16)C5 s(23.95%)p2.10(50.34%)d1.07(25.71%)	0.000007883	2.882535550 Hartree
168	RY(17)C5 s(27.58%)p0.89(24.63%)d1.73(47.79%)	0.000005436	7.334937011 Hartree
169	RY(18)C5 s(4.37%)p6.19(27.04%)d15.70(68.59%)	0.000001284	2.787079290 Hartree
170	RY(19)C5 s(2.34%)p6.49(15.17%)d35.29(82.49%)	0.000001981	3.448208684 Hartree
171	RY(20)C5 s(0.89%)p10.41(9.27%)d99.99(89.84%)	0.000001425	3.505940855 Hartree
172	RY(21)C5 s(0.11%)p99.99(97.30%)d24.38(2.59%)	0.000000080	2.900409173 Hartree
173	RY(22)C5 s(0.17%)p10.45(1.73%)d99.99(98.11%)	0.000000008	3.389137990 Hartree
174	RY(1)C6 s(0.52%)p99.99(87.25%)d23.50(12.23%)	0.005662304	1.339399536 Hartree
175	RY(2)C6 s(0.00%)p1.00(88.73%)d0.13(11.27%)	0.002478429	1.302581380 Hartree
176	RY(3)C6 s(3.74%)p23.14(86.51%)d2.61(9.75%)	0.001633837	0.890776677 Hartree
177	RY(4)C6 s(0.00%)p1.00(39.42%)d1.54(60.58%)	0.000520206	3.451317106 Hartree
178	RY(5)C6 s(0.03%)p99.99(3.33%)d99.99(96.65%)	0.000491478	2.643177962 Hartree
179	RY(6)C6 s(19.99%)p0.82(16.33%)d3.19(63.69%)	0.000400620	3.178090968 Hartree
180	RY(7)C6 s(16.41%)p2.18(35.70%)d2.92(47.89%)	0.000219359	2.258854897 Hartree
181	RY(8)C6 s(14.34%)p2.39(34.34%)d3.58(51.32%)	0.000158823	3.583272659 Hartree
182	RY(9)C6 s(19.00%)p2.04(38.76%)d2.22(42.24%)	0.000138028	4.912015276 Hartree
183	RY(10)C6 s(0.00%)p1.00(66.66%)d0.50(33.34%)	0.000061428	2.013499146 Hartree
184	RY(11)C6 s(30.14%)p0.28(8.34%)d2.04(61.52%)	0.000047942	1.374104254 Hartree
185	RY(12)C6 s(54.80%)p0.28(15.18%)d0.55(30.02%)	0.000032098	7.536706900 Hartree
186	RY(13)C6 s(0.00%)p1.00(55.76%)d0.79(44.24%)	0.000021476	1.380745852 Hartree
187	RY(14)C6 s(16.85%)p3.81(64.26%)d1.12(18.89%)	0.000013792	2.961936412 Hartree
188	RY(15)C6 s(0.00%)p1.00(40.25%)d1.48(59.75%)	0.000010577	3.452794903 Hartree
189	RY(16)C6 s(12.50%)p4.56(56.95%)d2.45(30.56%)	0.000008281	3.307569085 Hartree
190	RY(17)C6 s(55.94%)p0.20(11.43%)d0.58(32.63%)	0.000003748	3.955272615 Hartree
191	RY(18)C6 s(0.00%)p1.00(6.02%)d15.62(93.98%)	0.000001680	2.153995745 Hartree
192	RY(19)C6 s(8.82%)p2.45(21.61%)d7.89(69.57%)	0.000000832	2.875960014 Hartree
193	RY(20)C6 s(42.83%)p0.16(6.77%)d1.18(50.40%)	0.000001374	7.008819522 Hartree
194	RY(21)C6 s(3.92%)p9.56(37.48%)d14.95(58.60%)	0.000000096	1.946733460 Hartree
195	RY(22)C6 s(0.34%)p99.99(79.02%)d60.63(20.64%)	0.000000019	2.815920258 Hartree
196	RY(1)C7 s(2.09%)p42.00(87.63%)d4.93(10.28%)	0.005721815	1.441699520 Hartree
197	RY(2)C7 s(0.20%)p99.99(87.68%)d59.23(12.12%)	0.001952789	0.963008617 Hartree
198	RY(3)C7 s(0.19%)p99.99(75.76%)d99.99(24.05%)	0.001068361	0.703402723 Hartree
199	RY(4)C7 s(2.02%)p3.82(7.72%)d44.63(90.25%)	0.000647696	2.049588081 Hartree
200	RY(5)C7 s(1.50%)p11.61(17.46%)d53.89(81.04%)	0.000567953	2.688698843 Hartree
201	RY(6)C7 s(3.29%)p17.72(58.39%)d11.63(38.31%)	0.000329071	2.927168701 Hartree
202	RY(7)C7 s(43.50%)p0.20(8.65%)d1.10(47.85%)	0.000192393	1.648656004 Hartree
203	RY(8)C7 s(5.16%)p9.60(49.50%)d8.79(45.34%)	0.000122243	2.493139017 Hartree
204	RY(9)C7 s(25.15%)p1.17(29.38%)d1.81(45.47%)	0.000084516	2.856371248 Hartree
205	RY(10)C7 s(5.46%)p4.32(23.55%)d13.01(70.99%)	0.000078661	1.480209711 Hartree
206	RY(11)C7 s(3.29%)p25.45(83.68%)d3.96(13.04%)	0.000047266	2.832464420 Hartree
207	RY(12)C7 s(8.00%)p4.73(37.81%)d6.78(54.20%)	0.000025854	2.984029196 Hartree
208	RY(13)C7 s(49.45%)p0.80(39.72%)d0.22(10.83%)	0.000014782	9.109851803 Hartree
209	RY(14)C7 s(9.20%)p6.39(58.76%)d3.48(32.04%)	0.000010876	2.638639137 Hartree
210	RY(15)C7 s(82.21%)p0.11(9.07%)d0.11(8.72%)	0.000010392	3.247759519 Hartree
211	RY(16)C7 s(23.98%)p2.10(50.30%)d1.07(25.72%)	0.000007884	2.887907461 Hartree
212	RY(17)C7 s(27.61%)p0.89(24.60%)d1.73(47.79%)	0.000005438	7.340394929 Hartree
213	RY(18)C7 s(4.37%)p6.19(27.04%)d15.70(68.59%)	0.000001284	2.787296466 Hartree
214	RY(19)C7 s(2.34%)p6.49(15.16%)d35.33(82.51%)	0.000001981	3.448547300 Hartree
215	RY(20)C7 s(0.89%)p10.41(9.27%)d99.99(89.84%)	0.000001425	3.505830645 Hartree
216	RY(21)C7 s(0.11%)p99.99(97.31%)d24.35(2.59%)	0.000000080	2.900455909 Hartree
217	RY(22)C7 s(0.17%)p10.43(1.72%)d99.99(98.11%)	0.000000008	3.389145470 Hartree
218	RY(1)H8 s(97.99%)p0.02(2.01%)	0.000704694	1.055397776 Hartree
219	RY(2)H8 s(50.75%)p0.97(49.25%)	0.000262336	2.768866843 Hartree
220	RY(3)H8 s(0.47%)p99.99(99.53%)	0.000181283	1.841336912 Hartree
221	RY(4)H8 s(0.31%)p99.99(99.69%)	0.000050662	2.287084614 Hartree
222	RY(5)H8 s(50.55%)p0.98(49.45%)	0.000024992	2.100420158 Hartree
223	RY(1)C9 s(0.00%)p1.00(96.87%)d0.03(3.13%)	0.002775801	0.700500585 Hartree
224	RY(2)C9 s(0.09%)p99.99(46.85%)d99.99(53.05%)	0.001020764	1.002079797 Hartree
225	RY(3)C9 s(3.21%)p17.46(56.01%)d12.71(40.78%)	0.000424362	1.506845970 Hartree
226	RY(4)C9 s(0.00%)p1.00(6.98%)d13.32(93.02%)	0.000188892	1.481569421 Hartree
227	RY(5)C9 s(6.31%)p8.83(55.73%)d6.01(37.96%)	0.000159733	2.251170795 Hartree
228	RY(6)C9 s(1.80%)p31.77(57.19%)d22.78(41.01%)	0.000056767	1.020215823 Hartree
229	RY(7)C9 s(0.00%)p1.00(8.55%)d10.70(91.45%)	0.000036313	1.388100932 Hartree
230	RY(8)C9 s(25.74%)p0.84(21.54%)d2.05(52.72%)	0.000025604	1.746971048 Hartree
231	RY(9)C9 s(47.12%)p0.73(34.21%)d0.40(18.68%)	0.000020153	1.927529933 Hartree
232	RY(10)C9 s(0.00%)p1.00(87.35%)d0.14(12.65%)	0.000007112	0.765648700 Hartree
233	RY(11)C9 s(46.04%)p0.82(37.98%)d0.35(15.98%)	0.000005265	1.393440146 Hartree
234	RY(12)C9 s(0.00%)p1.00(34.66%)d1.89(65.34%)	0.000003125	3.170830993 Hartree
235	RY(13)C9 s(58.96%)p0.34(19.89%)d0.36(21.15%)	0.000002085	2.888730375 Hartree
236	RY(14)C9 s(10.38%)p4.00(41.53%)d4.63(48.09%)	0.000000388	3.938432737 Hartree
237	RY(15)C9 s(0.00%)p1.00(62.25%)d0.61(37.75%)	0.000000573	3.439855486 Hartree
238	RY(16)C9 s(14.60%)p0.82(12.00%)d5.03(73.39%)	0.000000106	5.231664306 Hartree
239	RY(17)C9 s(2.94%)p23.55(69.15%)d9.51(27.91%)	0.000000033	3.224803196 Hartree
240	RY(18)C9 s(0.00%)p1.00(3.44%)d28.06(96.56%)	0.000000003	3.453575055 Hartree
241	RY(19)C9 s(43.51%)p0.93(40.65%)d0.36(15.84%)	0.000000929	6.027616661 Hartree
242	RY(20)C9 s(23.24%)p2.84(66.10%)d0.46(10.66%)	0.000001214	7.798432501 Hartree
243	RY(21)C9 s(15.08%)p2.59(39.09%)d3.04(45.82%)	0.000000010	5.163022649 Hartree
244	RY(22)C9 s(1.01%)p2.25(2.27%)d95.86(96.72%)	0.000000003	3.403364533 Hartree
245	RY(1)H10 s(97.39%)p0.03(2.61%)	0.000669867	0.553468619 Hartree
246	RY(2)H10 s(39.66%)p1.52(60.34%)	0.000087960	2.022446650 Hartree
247	RY(3)H10 s(3.10%)p31.27(96.90%)	0.000053779	1.943230591 Hartree
248	RY(4)H10 s(14.32%)p5.98(85.68%)	0.000039204	2.671215009 Hartree
249	RY(5)H10 s(45.59%)p1.19(54.41%)	0.000017752	2.126423106 Hartree
250	RY(1)H11 s(97.39%)p0.03(2.61%)	0.000669867	0.553468620 Hartree
251	RY(2)H11 s(39.66%)p1.52(60.34%)	0.000087960	2.022446651 Hartree
252	RY(3)H11 s(3.10%)p31.27(96.90%)	0.000053779	1.943230591 Hartree
253	RY(4)H11 s(14.32%)p5.98(85.68%)	0.000039204	2.671215009 Hartree
254	RY(5)H11 s(45.59%)p1.19(54.41%)	0.000017752	2.126423107 Hartree
255	RY(1)H12 s(96.95%)p0.03(3.05%)	0.000955106	0.561594487 Hartree
256	RY(2)H12 s(40.21%)p1.49(59.79%)	0.000100497	1.984099152 Hartree
257	RY(3)H12 s(3.61%)p26.68(96.39%)	0.000051494	2.615035099 Hartree
258	RY(4)H12 s(0.00%)p1.00(100.00%)	0.000046839	1.900765429 Hartree
259	RY(5)H12 s(59.30%)p0.69(40.70%)	0.000007797	2.224743866 Hartree
260	RY(1)H13 s(97.99%)p0.02(2.01%)	0.000704694	1.055397771 Hartree
261	RY(2)H13 s(50.75%)p0.97(49.25%)	0.000262336	2.768866842 Hartree
262	RY(3)H13 s(0.47%)p99.99(99.53%)	0.000181283	1.841336912 Hartree
263	RY(4)H13 s(0.31%)p99.99(99.69%)	0.000050662	2.287084613 Hartree
264	RY(5)H13 s(50.55%)p0.98(49.45%)	0.000024992	2.100420158 Hartree
265	RY(1)C14 s(0.85%)p99.99(95.79%)d3.97(3.37%)	0.002559309	0.772275065 Hartree
266	RY(2)C14 s(3.45%)p17.46(60.31%)d10.49(36.24%)	0.000972865	0.968198284 Hartree
267	RY(3)C14 s(28.45%)p2.03(57.73%)d0.49(13.82%)	0.000622623	1.244562967 Hartree
268	RY(4)C14 s(7.39%)p4.55(33.60%)d7.99(59.01%)	0.000289603	2.312228490 Hartree
269	RY(5)C14 s(4.04%)p2.34(9.45%)d21.41(86.51%)	0.000203391	1.710200381 Hartree
270	RY(6)C14 s(3.17%)p11.46(36.37%)d19.04(60.46%)	0.000087373	1.132592623 Hartree
271	RY(7)C14 s(24.01%)p1.38(33.20%)d1.78(42.79%)	0.000074001	1.305401529 Hartree
272	RY(8)C14 s(10.75%)p1.37(14.75%)d6.93(74.50%)	0.000044824	1.288258109 Hartree
273	RY(9)C14 s(8.33%)p4.38(36.46%)d6.63(55.21%)	0.000019512	1.212696255 Hartree
274	RY(10)C14 s(4.66%)p15.05(70.05%)d5.43(25.29%)	0.000016162	1.197521870 Hartree
275	RY(11)C14 s(4.60%)p9.28(42.67%)d11.47(52.74%)	0.000007816	2.552025799 Hartree
276	RY(12)C14 s(5.95%)p10.71(63.71%)d5.10(30.34%)	0.000005137	2.670739803 Hartree
277	RY(13)C14 s(43.41%)p0.55(23.67%)d0.76(32.92%)	0.000006072	3.155564312 Hartree
278	RY(14)C14 s(48.12%)p0.68(32.93%)d0.39(18.94%)	0.000003330	5.632533015 Hartree
279	RY(15)C14 s(24.12%)p2.70(65.18%)d0.44(10.70%)	0.000001293	2.571550952 Hartree
280	RY(16)C14 s(55.79%)p0.72(40.20%)d0.07(4.01%)	0.000001767	11.503579456 Hartree
281	RY(17)C14 s(1.03%)p54.75(56.25%)d41.59(42.72%)	0.000000036	3.316449161 Hartree
282	RY(18)C14 s(1.13%)p17.87(20.22%)d69.48(78.64%)	0.000000098	2.934534364 Hartree
283	RY(19)C14 s(0.09%)p22.61(2.06%)d99.99(97.85%)	0.000000001	3.473658736 Hartree
284	RY(20)C14 s(1.69%)p9.37(15.84%)d48.80(82.47%)	0.000000377	3.584690486 Hartree
285	RY(21)C14 s(18.18%)p1.95(35.53%)d2.55(46.29%)	0.000000708	4.206633664 Hartree
286	RY(22)C14 s(0.84%)p64.43(54.41%)d52.99(44.75%)	0.000000081	3.359005453 Hartree
287	RY(1)H15 s(99.42%)p0.01(0.58%)	0.001277495	0.525941739 Hartree
288	RY(2)H15 s(0.40%)p99.99(99.60%)	0.000087830	1.968398710 Hartree
289	RY(3)H15 s(48.90%)p1.05(51.10%)	0.000081389	2.059037997 Hartree
290	RY(4)H15 s(11.21%)p7.92(88.79%)	0.000039586	2.730696398 Hartree
291	RY(5)H15 s(40.13%)p1.49(59.87%)	0.000019147	2.073706836 Hartree
292	RY(1)H16 s(99.58%)p0.00(0.42%)	0.001397909	0.494493543 Hartree
293	RY(2)H16 s(32.93%)p2.04(67.07%)	0.000084351	2.021014729 Hartree
294	RY(3)H16 s(14.55%)p5.87(85.45%)	0.000058960	2.010763462 Hartree
295	RY(4)H16 s(15.69%)p5.37(84.31%)	0.000040576	2.773962560 Hartree
296	RY(5)H16 s(37.31%)p1.68(62.69%)	0.000018829	2.071109816 Hartree
297	RY(1)H17 s(95.59%)p0.05(4.41%)	0.000689845	0.637890024 Hartree
298	RY(2)H17 s(64.43%)p0.55(35.57%)	0.000079198	2.325795415 Hartree
299	RY(3)H17 s(0.23%)p99.99(99.77%)	0.000053548	1.891458785 Hartree
300	RY(4)H17 s(12.39%)p7.07(87.61%)	0.000038581	2.263413122 Hartree
301	RY(5)H17 s(27.41%)p2.65(72.59%)	0.000015595	2.169216586 Hartree
302	RY(1)N18 s(2.40%)p37.86(90.68%)d2.89(6.92%)	0.004894777	0.446372636 Hartree
303	RY(2)N18 s(0.00%)p1.00(94.09%)d0.06(5.91%)	0.001697365	0.848686074 Hartree
304	RY(3)N18 s(2.45%)p29.62(72.44%)d10.27(25.12%)	0.000388909	1.088263035 Hartree
305	RY(4)N18 s(7.31%)p10.17(74.33%)d2.51(18.36%)	0.000206730	1.869010650 Hartree
306	RY(5)N18 s(0.00%)p1.00(7.33%)d12.65(92.67%)	0.000137567	2.427480306 Hartree
307	RY(6)N18 s(0.00%)p1.00(85.46%)d0.17(14.54%)	0.000108814	1.414795385 Hartree
308	RY(7)N18 s(0.00%)p1.00(13.67%)d6.32(86.33%)	0.000038243	1.863921071 Hartree
309	RY(8)N18 s(12.92%)p0.71(9.14%)d6.03(77.94%)	0.000037809	1.420356336 Hartree
310	RY(9)N18 s(2.15%)p25.55(54.99%)d19.92(42.86%)	0.000018986	1.746651889 Hartree
311	RY(10)N18 s(42.81%)p0.79(33.97%)d0.54(23.21%)	0.000014214	1.803788764 Hartree
312	RY(11)N18 s(36.61%)p0.89(32.47%)d0.84(30.92%)	0.000007203	1.993321742 Hartree
313	RY(12)N18 s(37.41%)p0.85(31.78%)d0.82(30.81%)	0.000004028	3.795350140 Hartree
314	RY(13)N18 s(0.00%)p1.00(6.20%)d15.12(93.80%)	0.000002901	4.367009875 Hartree
315	RY(14)N18 s(0.00%)p1.00(90.94%)d0.10(9.06%)	0.000001305	3.708530427 Hartree
316	RY(15)N18 s(28.11%)p1.63(45.81%)d0.93(26.08%)	0.000000300	4.314867569 Hartree
317	RY(16)N18 s(23.09%)p1.11(25.67%)d2.22(51.24%)	0.000001237	5.749440137 Hartree
318	RY(17)N18 s(5.76%)p2.89(16.64%)d13.47(77.60%)	0.000000019	5.968271225 Hartree
319	RY(18)N18 s(0.00%)p1.00(2.57%)d37.96(97.43%)	0.000000035	4.851016781 Hartree
320	RY(19)N18 s(13.79%)p2.02(27.88%)d4.23(58.33%)	0.000000686	6.247949227 Hartree
321	RY(20)N18 s(5.71%)p9.20(52.52%)d7.32(41.77%)	0.000000275	4.322457455 Hartree
322	RY(21)N18 s(28.90%)p0.87(25.11%)d1.59(46.00%)	0.000000041	12.460629490 Hartree
323	RY(22)N18 s(50.78%)p0.13(6.79%)d0.84(42.42%)	0.000000096	14.275542413 Hartree
324	RY(1)H19 s(46.81%)p1.14(53.19%)	0.000699483	1.462727219 Hartree
325	RY(2)H19 s(59.27%)p0.69(40.73%)	0.000598893	1.627388790 Hartree
326	RY(3)H19 s(5.92%)p15.89(94.08%)	0.000114815	2.058288463 Hartree
327	RY(4)H19 s(59.45%)p0.68(40.55%)	0.000083654	2.377893877 Hartree
328	RY(5)H19 s(28.62%)p2.49(71.38%)	0.000015248	2.266910028 Hartree
329	RY(1)H20 s(46.81%)p1.14(53.19%)	0.000699483	1.462727222 Hartree
330	RY(2)H20 s(59.27%)p0.69(40.73%)	0.000598893	1.627388788 Hartree
331	RY(3)H20 s(5.92%)p15.89(94.08%)	0.000114815	2.058288463 Hartree
332	RY(4)H20 s(59.45%)p0.68(40.55%)	0.000083654	2.377893878 Hartree
333	RY(5)H20 s(28.62%)p2.49(71.38%)	0.000015248	2.266910028 Hartree
334	RY(1)H21 s(99.58%)p0.00(0.42%)	0.001397909	0.494493543 Hartree
335	RY(2)H21 s(32.93%)p2.04(67.07%)	0.000084351	2.021014729 Hartree
336	RY(3)H21 s(14.55%)p5.87(85.45%)	0.000058960	2.010763462 Hartree
337	RY(4)H21 s(15.69%)p5.37(84.31%)	0.000040576	2.773962561 Hartree
338	RY(5)H21 s(37.31%)p1.68(62.69%)	0.000018829	2.071109816 Hartree
339	RY(1)H22 s(99.42%)p0.01(0.58%)	0.001277495	0.525941737 Hartree
340	RY(2)H22 s(0.40%)p99.99(99.60%)	0.000087830	1.968398710 Hartree
341	RY(3)H22 s(48.90%)p1.05(51.10%)	0.000081389	2.059037997 Hartree
342	RY(4)H22 s(11.21%)p7.92(88.79%)	0.000039586	2.730696400 Hartree
343	RY(5)H22 s(40.13%)p1.49(59.87%)	0.000019147	2.073706836 Hartree
344	RY(1)H23 s(95.59%)p0.05(4.41%)	0.000689845	0.637890024 Hartree
345	RY(2)H23 s(64.43%)p0.55(35.57%)	0.000079198	2.325795415 Hartree
346	RY(3)H23 s(0.23%)p99.99(99.77%)	0.000053548	1.891458785 Hartree
347	RY(4)H23 s(12.39%)p7.07(87.61%)	0.000038581	2.263413122 Hartree
348	RY(5)H23 s(27.41%)p2.65(72.59%)	0.000015595	2.169216586 Hartree

Natural Bond Orbitals

Display Range		- / 348
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	121	1.999986651	-10.167492323 Hartree
2	CR(1)C2	122	1.999986845	-10.169604470 Hartree
3	CR(1)C3	123	1.999986632	-10.200894346 Hartree
4	CR(1)C4	124	1.999986845	-10.169604470 Hartree
5	CR(1)C5	125	1.999986923	-10.157189573 Hartree
6	CR(1)C6	126	1.999986969	-10.163282059 Hartree
7	CR(1)C7	127	1.999986923	-10.157189573 Hartree
8	CR(1)C9	128	1.999986313	-10.158307412 Hartree
9	CR(1)C14	129	1.999986651	-10.167492323 Hartree
10	CR(1)N18	130	1.999992892	-14.318017818 Hartree
11	LP(1)N18	131	1.860251679	-0.284261562 Hartree
12	BD(1)C1-C2	132, 133	1.982039064	-0.532779601 Hartree
13	BD(1)C1-H21	134, 135	1.981330254	-0.466773616 Hartree
14	BD(1)C1-H22	136, 137	1.980317317	-0.469577476 Hartree
15	BD(1)C1-H23	138, 139	1.989392402	-0.468107829 Hartree
16	BD(1)C2-C3	140, 141	1.967144132	-0.577431196 Hartree
17	BD(2)C2-C3	142, 143	1.621629870	-0.235227927 Hartree
18	BD(1)C2-C7	144, 145	1.970582126	-0.571618687 Hartree
19	BD(1)C3-C4	146, 147	1.967136409	-0.577429540 Hartree
20	BD(1)C3-N18	148, 149	1.989925616	-0.679946435 Hartree
21	BD(1)C4-C5	150, 151	1.970581970	-0.571619523 Hartree
22	BD(2)C4-C5	152, 153	1.693082435	-0.234949121 Hartree
23	BD(1)C4-C14	154, 155	1.982040929	-0.532779972 Hartree
24	BD(1)C5-C6	156, 157	1.971792348	-0.568670275 Hartree
25	BD(1)C5-H13	158, 159	1.980292777	-0.464460580 Hartree
26	BD(1)C6-C7	160, 161	1.971793159	-0.568670790 Hartree
27	BD(2)C6-C7	162, 163	1.667951929	-0.230957238 Hartree
28	BD(1)C6-C9	164, 165	1.982862125	-0.525391955 Hartree
29	BD(1)C7-H8	166, 167	1.980286553	-0.464458226 Hartree
30	BD(1)C9-H10	168, 169	1.987448693	-0.458957756 Hartree
31	BD(1)C9-H11	170, 171	1.987448693	-0.458957756 Hartree
32	BD(1)C9-H12	172, 173	1.978728329	-0.456739101 Hartree
33	BD(1)C14-H15	174, 175	1.980317317	-0.469577476 Hartree
34	BD(1)C14-H16	176, 177	1.981330254	-0.466773616 Hartree
35	BD(1)C14-H17	178, 179	1.989392402	-0.468107829 Hartree
36	BD(1)N18-H19	180, 181	1.986946847	-0.594960803 Hartree
37	BD(1)N18-H20	182, 183	1.986946847	-0.594960803 Hartree
38	BD*(1)C1-C2		0.015489870	0.422962440 Hartree
39	BD*(1)C1-H21		0.011692310	0.397237661 Hartree
40	BD*(1)C1-H22		0.012156306	0.387618777 Hartree
41	BD*(1)C1-H23		0.004919436	0.407827462 Hartree
42	BD*(1)C2-C3		0.030291141	0.574692595 Hartree
43	BD*(2)C2-C3		0.412858078	0.048852871 Hartree
44	BD*(1)C2-C7		0.019736973	0.597513524 Hartree
45	BD*(1)C3-C4		0.030271767	0.574713021 Hartree
46	BD*(1)C3-N18		0.018908562	0.427733199 Hartree
47	BD*(1)C4-C5		0.019734758	0.597515137 Hartree
48	BD*(2)C4-C5		0.370538223	0.050862021 Hartree
49	BD*(1)C4-C14		0.015490541	0.422958432 Hartree
50	BD*(1)C5-C6		0.023088739	0.601875937 Hartree
51	BD*(1)C5-H13		0.015575778	0.439385890 Hartree
52	BD*(1)C6-C7		0.023089163	0.601876139 Hartree
53	BD*(2)C6-C7		0.377523871	0.054469564 Hartree
54	BD*(1)C6-C9		0.015591943	0.426405205 Hartree
55	BD*(1)C7-H8		0.015574956	0.439383717 Hartree
56	BD*(1)C9-H10		0.005812378	0.407740475 Hartree
57	BD*(1)C9-H11		0.005812378	0.407740475 Hartree
58	BD*(1)C9-H12		0.012357535	0.402239296 Hartree
59	BD*(1)C14-H15		0.012156306	0.387618777 Hartree
60	BD*(1)C14-H16		0.011692310	0.397237661 Hartree
61	BD*(1)C14-H17		0.004919436	0.407827462 Hartree
62	BD*(1)N18-H19		0.008343534	0.425632956 Hartree
63	BD*(1)N18-H20		0.008343534	0.425632956 Hartree
64	RY(1)C1	184	0.002559309	0.772275067 Hartree
65	RY(2)C1	185	0.000972865	0.968198301 Hartree
66	RY(3)C1	186	0.000622623	1.244563038 Hartree
67	RY(4)C1	187	0.000289603	2.312228484 Hartree
68	RY(5)C1	188	0.000203391	1.710200370 Hartree
69	RY(6)C1	189	0.000087373	1.132592628 Hartree
70	RY(7)C1	190	0.000074001	1.305401551 Hartree
71	RY(8)C1	191	0.000044824	1.288258156 Hartree
72	RY(9)C1	192	0.000019512	1.212697034 Hartree
73	RY(10)C1	193	0.000016162	1.197520850 Hartree
74	RY(11)C1	194	0.000007816	2.552026192 Hartree
75	RY(12)C1	195	0.000005137	2.670738402 Hartree
76	RY(13)C1	196	0.000006072	3.155569683 Hartree
77	RY(14)C1	197	0.000003330	5.632415160 Hartree
78	RY(15)C1	198	0.000001293	2.571539197 Hartree
79	RY(16)C1	199	0.000001767	11.503696218 Hartree
80	RY(17)C1	200	0.000000036	3.316455837 Hartree
81	RY(18)C1	201	0.000000098	2.934541851 Hartree
82	RY(19)C1	202	0.000000001	3.473658657 Hartree
83	RY(20)C1	203	0.000000377	3.584690481 Hartree
84	RY(21)C1	204	0.000000708	4.206639939 Hartree
85	RY(22)C1	205	0.000000081	3.358996118 Hartree
86	RY(1)C2	206	0.004713439	1.597568906 Hartree
87	RY(2)C2	207	0.002964952	1.183156238 Hartree
88	RY(3)C2	208	0.001633292	0.751481685 Hartree
89	RY(4)C2	209	0.000731788	2.423340193 Hartree
90	RY(5)C2	210	0.000596842	2.490561021 Hartree
91	RY(6)C2	211	0.000414150	3.112611747 Hartree
92	RY(7)C2	212	0.000261058	5.413890910 Hartree
93	RY(8)C2	213	0.000179887	1.615319384 Hartree
94	RY(9)C2	214	0.000120158	3.198978516 Hartree
95	RY(10)C2	215	0.000114100	2.601208935 Hartree
96	RY(11)C2	216	0.000095281	2.853859613 Hartree
97	RY(12)C2	217	0.000065114	2.841513975 Hartree
98	RY(13)C2	218	0.000044559	7.163668570 Hartree
99	RY(14)C2	219	0.000026232	2.404934505 Hartree
100	RY(15)C2	220	0.000021072	2.256143778 Hartree
101	RY(16)C2	221	0.000010470	2.700185063 Hartree
102	RY(17)C2	222	0.000006510	2.507392518 Hartree
103	RY(18)C2	223	0.000006803	2.327634412 Hartree
104	RY(19)C2	224	0.000002557	2.207298395 Hartree
105	RY(20)C2	225	0.000001366	3.717475207 Hartree
106	RY(21)C2	226	0.000000573	4.763228187 Hartree
107	RY(22)C2	227	0.000000063	2.879187201 Hartree
108	RY(1)C3	228	0.004077553	1.247547025 Hartree
109	RY(2)C3	229	0.004053899	1.420813396 Hartree
110	RY(3)C3	230	0.001368050	1.621697528 Hartree
111	RY(4)C3	231	0.001007218	2.045314760 Hartree
112	RY(5)C3	232	0.000623834	1.992775761 Hartree
113	RY(6)C3	233	0.000547033	2.775753100 Hartree
114	RY(7)C3	234	0.000496699	3.484967705 Hartree
115	RY(8)C3	235	0.000422873	4.062436694 Hartree
116	RY(9)C3	236	0.000119897	3.509520512 Hartree
117	RY(10)C3	237	0.000117948	2.658981439 Hartree
118	RY(11)C3	238	0.000065418	3.040458583 Hartree
119	RY(12)C3	239	0.000052335	3.140926882 Hartree
120	RY(13)C3	240	0.000032170	3.483954466 Hartree
121	RY(14)C3	241	0.000022169	3.984724580 Hartree
122	RY(15)C3	242	0.000009416	6.393650447 Hartree
123	RY(16)C3	243	0.000006889	3.171592000 Hartree
124	RY(17)C3	244	0.000005552	1.128626046 Hartree
125	RY(18)C3	245	0.000002756	2.672315534 Hartree
126	RY(19)C3	246	0.000002705	1.789877576 Hartree
127	RY(20)C3	247	0.000001449	3.967663983 Hartree
128	RY(21)C3	248	0.000000020	2.597936516 Hartree
129	RY(22)C3	249	0.000000271	2.977109572 Hartree
130	RY(1)C4	250	0.004710193	1.598576368 Hartree
131	RY(2)C4	251	0.002966772	1.183140676 Hartree
132	RY(3)C4	252	0.001633720	0.751602678 Hartree
133	RY(4)C4	253	0.000730740	2.457348077 Hartree
134	RY(5)C4	254	0.000589168	2.522491297 Hartree
135	RY(6)C4	255	0.000414606	3.110559274 Hartree
136	RY(7)C4	256	0.000260924	5.375516597 Hartree
137	RY(8)C4	257	0.000178913	1.605399880 Hartree
138	RY(9)C4	258	0.000119630	3.283369030 Hartree
139	RY(10)C4	259	0.000113671	2.534790677 Hartree
140	RY(11)C4	260	0.000095560	2.841059160 Hartree
141	RY(12)C4	261	0.000065388	2.795359265 Hartree
142	RY(13)C4	262	0.000044606	7.188480143 Hartree
143	RY(14)C4	263	0.000026240	2.403043147 Hartree
144	RY(15)C4	264	0.000021072	2.256702574 Hartree
145	RY(16)C4	265	0.000010466	2.700690859 Hartree
146	RY(17)C4	266	0.000006512	2.502643063 Hartree
147	RY(18)C4	267	0.000006806	2.331901924 Hartree
148	RY(19)C4	268	0.000002556	2.207862012 Hartree
149	RY(20)C4	269	0.000000574	4.763116495 Hartree
150	RY(21)C4	270	0.000001366	3.717552004 Hartree
151	RY(22)C4	271	0.000000063	2.879183517 Hartree
152	RY(1)C5	272	0.005722053	1.441707468 Hartree
153	RY(2)C5	273	0.001954393	0.963388571 Hartree
154	RY(3)C5	274	0.000984231	0.546721759 Hartree
155	RY(4)C5	275	0.000685594	2.068720456 Hartree
156	RY(5)C5	276	0.000577706	2.839881290 Hartree
157	RY(6)C5	277	0.000329053	2.927747191 Hartree
158	RY(7)C5	278	0.000192187	1.648796794 Hartree
159	RY(8)C5	279	0.000122286	2.495540719 Hartree
160	RY(9)C5	280	0.000084540	2.822802896 Hartree
161	RY(10)C5	281	0.000079412	1.505446142 Hartree
162	RY(11)C5	282	0.000047265	2.832085111 Hartree
163	RY(12)C5	283	0.000025875	2.977872784 Hartree
164	RY(13)C5	284	0.000014749	9.153883581 Hartree
165	RY(14)C5	285	0.000010869	2.599578596 Hartree
166	RY(15)C5	286	0.000010395	3.252228207 Hartree
167	RY(16)C5	287	0.000007883	2.882535550 Hartree
168	RY(17)C5	288	0.000005436	7.334937011 Hartree
169	RY(18)C5	289	0.000001284	2.787079290 Hartree
170	RY(19)C5	290	0.000001981	3.448208684 Hartree
171	RY(20)C5	291	0.000001425	3.505940855 Hartree
172	RY(21)C5	292	0.000000080	2.900409173 Hartree
173	RY(22)C5	293	0.000000008	3.389137990 Hartree
174	RY(1)C6	294	0.005662304	1.339399536 Hartree
175	RY(2)C6	295	0.002478429	1.302581380 Hartree
176	RY(3)C6	296	0.001633837	0.890776677 Hartree
177	RY(4)C6	297	0.000520206	3.451317106 Hartree
178	RY(5)C6	298	0.000491478	2.643177962 Hartree
179	RY(6)C6	299	0.000400620	3.178090968 Hartree
180	RY(7)C6	300	0.000219359	2.258854897 Hartree
181	RY(8)C6	301	0.000158823	3.583272659 Hartree
182	RY(9)C6	302	0.000138028	4.912015276 Hartree
183	RY(10)C6	303	0.000061428	2.013499146 Hartree
184	RY(11)C6	304	0.000047942	1.374104254 Hartree
185	RY(12)C6	305	0.000032098	7.536706900 Hartree
186	RY(13)C6	306	0.000021476	1.380745852 Hartree
187	RY(14)C6	307	0.000013792	2.961936412 Hartree
188	RY(15)C6	308	0.000010577	3.452794903 Hartree
189	RY(16)C6	309	0.000008281	3.307569085 Hartree
190	RY(17)C6	310	0.000003748	3.955272615 Hartree
191	RY(18)C6	311	0.000001680	2.153995745 Hartree
192	RY(19)C6	312	0.000000832	2.875960014 Hartree
193	RY(20)C6	313	0.000001374	7.008819522 Hartree
194	RY(21)C6	314	0.000000096	1.946733460 Hartree
195	RY(22)C6	315	0.000000019	2.815920258 Hartree
196	RY(1)C7	316	0.005721815	1.441699520 Hartree
197	RY(2)C7	317	0.001952789	0.963008617 Hartree
198	RY(3)C7	318	0.001068361	0.703402723 Hartree
199	RY(4)C7	319	0.000647696	2.049588081 Hartree
200	RY(5)C7	320	0.000567953	2.688698843 Hartree
201	RY(6)C7	321	0.000329071	2.927168701 Hartree
202	RY(7)C7	322	0.000192393	1.648656004 Hartree
203	RY(8)C7	323	0.000122243	2.493139017 Hartree
204	RY(9)C7	324	0.000084516	2.856371248 Hartree
205	RY(10)C7	325	0.000078661	1.480209711 Hartree
206	RY(11)C7	326	0.000047266	2.832464420 Hartree
207	RY(12)C7	327	0.000025854	2.984029196 Hartree
208	RY(13)C7	328	0.000014782	9.109851803 Hartree
209	RY(14)C7	329	0.000010876	2.638639137 Hartree
210	RY(15)C7	330	0.000010392	3.247759519 Hartree
211	RY(16)C7	331	0.000007884	2.887907461 Hartree
212	RY(17)C7	332	0.000005438	7.340394929 Hartree
213	RY(18)C7	333	0.000001284	2.787296466 Hartree
214	RY(19)C7	334	0.000001981	3.448547300 Hartree
215	RY(20)C7	335	0.000001425	3.505830645 Hartree
216	RY(21)C7	336	0.000000080	2.900455909 Hartree
217	RY(22)C7	337	0.000000008	3.389145470 Hartree
218	RY(1)H8	338	0.000704694	1.055397776 Hartree
219	RY(2)H8	339	0.000262336	2.768866843 Hartree
220	RY(3)H8	340	0.000181283	1.841336912 Hartree
221	RY(4)H8	341	0.000050662	2.287084614 Hartree
222	RY(5)H8	342	0.000024992	2.100420158 Hartree
223	RY(1)C9	343	0.002775801	0.700500585 Hartree
224	RY(2)C9	344	0.001020764	1.002079797 Hartree
225	RY(3)C9	345	0.000424362	1.506845970 Hartree
226	RY(4)C9	346	0.000188892	1.481569421 Hartree
227	RY(5)C9	347	0.000159733	2.251170795 Hartree
228	RY(6)C9	348	0.000056767	1.020215823 Hartree
229	RY(7)C9	349	0.000036313	1.388100932 Hartree
230	RY(8)C9	350	0.000025604	1.746971048 Hartree
231	RY(9)C9	351	0.000020153	1.927529933 Hartree
232	RY(10)C9	352	0.000007112	0.765648700 Hartree
233	RY(11)C9	353	0.000005265	1.393440146 Hartree
234	RY(12)C9	354	0.000003125	3.170830993 Hartree
235	RY(13)C9	355	0.000002085	2.888730375 Hartree
236	RY(14)C9	356	0.000000388	3.938432737 Hartree
237	RY(15)C9	357	0.000000573	3.439855486 Hartree
238	RY(16)C9	358	0.000000106	5.231664306 Hartree
239	RY(17)C9	359	0.000000033	3.224803196 Hartree
240	RY(18)C9	360	0.000000003	3.453575055 Hartree
241	RY(19)C9	361	0.000000929	6.027616661 Hartree
242	RY(20)C9	362	0.000001214	7.798432501 Hartree
243	RY(21)C9	363	0.000000010	5.163022649 Hartree
244	RY(22)C9	364	0.000000003	3.403364533 Hartree
245	RY(1)H10	365	0.000669867	0.553468619 Hartree
246	RY(2)H10	366	0.000087960	2.022446650 Hartree
247	RY(3)H10	367	0.000053779	1.943230591 Hartree
248	RY(4)H10	368	0.000039204	2.671215009 Hartree
249	RY(5)H10	369	0.000017752	2.126423106 Hartree
250	RY(1)H11	370	0.000669867	0.553468620 Hartree
251	RY(2)H11	371	0.000087960	2.022446651 Hartree
252	RY(3)H11	372	0.000053779	1.943230591 Hartree
253	RY(4)H11	373	0.000039204	2.671215009 Hartree
254	RY(5)H11	374	0.000017752	2.126423107 Hartree
255	RY(1)H12	375	0.000955106	0.561594487 Hartree
256	RY(2)H12	376	0.000100497	1.984099152 Hartree
257	RY(3)H12	377	0.000051494	2.615035099 Hartree
258	RY(4)H12	378	0.000046839	1.900765429 Hartree
259	RY(5)H12	379	0.000007797	2.224743866 Hartree
260	RY(1)H13	380	0.000704694	1.055397771 Hartree
261	RY(2)H13	381	0.000262336	2.768866842 Hartree
262	RY(3)H13	382	0.000181283	1.841336912 Hartree
263	RY(4)H13	383	0.000050662	2.287084613 Hartree
264	RY(5)H13	384	0.000024992	2.100420158 Hartree
265	RY(1)C14	385	0.002559309	0.772275065 Hartree
266	RY(2)C14	386	0.000972865	0.968198284 Hartree
267	RY(3)C14	387	0.000622623	1.244562967 Hartree
268	RY(4)C14	388	0.000289603	2.312228490 Hartree
269	RY(5)C14	389	0.000203391	1.710200381 Hartree
270	RY(6)C14	390	0.000087373	1.132592623 Hartree
271	RY(7)C14	391	0.000074001	1.305401529 Hartree
272	RY(8)C14	392	0.000044824	1.288258109 Hartree
273	RY(9)C14	393	0.000019512	1.212696255 Hartree
274	RY(10)C14	394	0.000016162	1.197521870 Hartree
275	RY(11)C14	395	0.000007816	2.552025799 Hartree
276	RY(12)C14	396	0.000005137	2.670739803 Hartree
277	RY(13)C14	397	0.000006072	3.155564312 Hartree
278	RY(14)C14	398	0.000003330	5.632533015 Hartree
279	RY(15)C14	399	0.000001293	2.571550952 Hartree
280	RY(16)C14	400	0.000001767	11.503579456 Hartree
281	RY(17)C14	401	0.000000036	3.316449161 Hartree
282	RY(18)C14	402	0.000000098	2.934534364 Hartree
283	RY(19)C14	403	0.000000001	3.473658736 Hartree
284	RY(20)C14	404	0.000000377	3.584690486 Hartree
285	RY(21)C14	405	0.000000708	4.206633664 Hartree
286	RY(22)C14	406	0.000000081	3.359005453 Hartree
287	RY(1)H15	407	0.001277495	0.525941739 Hartree
288	RY(2)H15	408	0.000087830	1.968398710 Hartree
289	RY(3)H15	409	0.000081389	2.059037997 Hartree
290	RY(4)H15	410	0.000039586	2.730696398 Hartree
291	RY(5)H15	411	0.000019147	2.073706836 Hartree
292	RY(1)H16	412	0.001397909	0.494493543 Hartree
293	RY(2)H16	413	0.000084351	2.021014729 Hartree
294	RY(3)H16	414	0.000058960	2.010763462 Hartree
295	RY(4)H16	415	0.000040576	2.773962560 Hartree
296	RY(5)H16	416	0.000018829	2.071109816 Hartree
297	RY(1)H17	417	0.000689845	0.637890024 Hartree
298	RY(2)H17	418	0.000079198	2.325795415 Hartree
299	RY(3)H17	419	0.000053548	1.891458785 Hartree
300	RY(4)H17	420	0.000038581	2.263413122 Hartree
301	RY(5)H17	421	0.000015595	2.169216586 Hartree
302	RY(1)N18	422	0.004894777	0.446372636 Hartree
303	RY(2)N18	423	0.001697365	0.848686074 Hartree
304	RY(3)N18	424	0.000388909	1.088263035 Hartree
305	RY(4)N18	425	0.000206730	1.869010650 Hartree
306	RY(5)N18	426	0.000137567	2.427480306 Hartree
307	RY(6)N18	427	0.000108814	1.414795385 Hartree
308	RY(7)N18	428	0.000038243	1.863921071 Hartree
309	RY(8)N18	429	0.000037809	1.420356336 Hartree
310	RY(9)N18	430	0.000018986	1.746651889 Hartree
311	RY(10)N18	431	0.000014214	1.803788764 Hartree
312	RY(11)N18	432	0.000007203	1.993321742 Hartree
313	RY(12)N18	433	0.000004028	3.795350140 Hartree
314	RY(13)N18	434	0.000002901	4.367009875 Hartree
315	RY(14)N18	435	0.000001305	3.708530427 Hartree
316	RY(15)N18	436	0.000000300	4.314867569 Hartree
317	RY(16)N18	437	0.000001237	5.749440137 Hartree
318	RY(17)N18	438	0.000000019	5.968271225 Hartree
319	RY(18)N18	439	0.000000035	4.851016781 Hartree
320	RY(19)N18	440	0.000000686	6.247949227 Hartree
321	RY(20)N18	441	0.000000275	4.322457455 Hartree
322	RY(21)N18	442	0.000000041	12.460629490 Hartree
323	RY(22)N18	443	0.000000096	14.275542413 Hartree
324	RY(1)H19	444	0.000699483	1.462727219 Hartree
325	RY(2)H19	445	0.000598893	1.627388790 Hartree
326	RY(3)H19	446	0.000114815	2.058288463 Hartree
327	RY(4)H19	447	0.000083654	2.377893877 Hartree
328	RY(5)H19	448	0.000015248	2.266910028 Hartree
329	RY(1)H20	449	0.000699483	1.462727222 Hartree
330	RY(2)H20	450	0.000598893	1.627388788 Hartree
331	RY(3)H20	451	0.000114815	2.058288463 Hartree
332	RY(4)H20	452	0.000083654	2.377893878 Hartree
333	RY(5)H20	453	0.000015248	2.266910028 Hartree
334	RY(1)H21	454	0.001397909	0.494493543 Hartree
335	RY(2)H21	455	0.000084351	2.021014729 Hartree
336	RY(3)H21	456	0.000058960	2.010763462 Hartree
337	RY(4)H21	457	0.000040576	2.773962561 Hartree
338	RY(5)H21	458	0.000018829	2.071109816 Hartree
339	RY(1)H22	459	0.001277495	0.525941737 Hartree
340	RY(2)H22	460	0.000087830	1.968398710 Hartree
341	RY(3)H22	461	0.000081389	2.059037997 Hartree
342	RY(4)H22	462	0.000039586	2.730696400 Hartree
343	RY(5)H22	463	0.000019147	2.073706836 Hartree
344	RY(1)H23	464	0.000689845	0.637890024 Hartree
345	RY(2)H23	465	0.000079198	2.325795415 Hartree
346	RY(3)H23	466	0.000053548	1.891458785 Hartree
347	RY(4)H23	467	0.000038581	2.263413122 Hartree
348	RY(5)H23	468	0.000015595	2.169216586 Hartree

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WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL

WebMO Job Summary

124521: Mesitylamine, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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