WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent
Stoichiometry	C₈H₆N₂
Symmetry	C2V
Basis	6-311+G(2d,p)
RB3LYP Energy	-418.087577641 Hartree
Dipole Moment	0.7160 Debye
Server	batch (413276)
CPU time	246.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.1922285	0.10648128113
b	1.3107804	0.04372292781
c	0.9292255	0.03099562631

Partial Charges

Atom	Symbol	Charge
1	C	-0.043907
2	C	-0.043907
3	C	-0.310000
4	C	0.290045
5	C	0.290045
6	C	-0.310000
7	H	0.115949
8	N	-0.355199
9	C	0.060920
10	C	0.060920
11	N	-0.355199
12	H	0.126621
13	H	0.126621
14	H	0.115949
15	H	0.115571
16	H	0.115571

Molecular Orbitals

Display Range		- / 305
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-14.33969 Hartree
2	A1	2	-14.33967 Hartree
3	A1	2	-10.22802 Hartree
4	B2	2	-10.22757 Hartree
5	A1	2	-10.22675 Hartree
6	B2	2	-10.22628 Hartree
7	A1	2	-10.19212 Hartree
8	B2	2	-10.19165 Hartree
9	B2	2	-10.18901 Hartree
10	A1	2	-10.18899 Hartree
11	A1	2	-0.99640 Hartree
12	B2	2	-0.92620 Hartree
13	A1	2	-0.86741 Hartree
14	A1	2	-0.77572 Hartree
15	B2	2	-0.76770 Hartree
16	A1	2	-0.68225 Hartree
17	B2	2	-0.66216 Hartree
18	A1	2	-0.62141 Hartree
19	A1	2	-0.55375 Hartree
20	B2	2	-0.55043 Hartree
21	A1	2	-0.52117 Hartree
22	A1	2	-0.48051 Hartree
23	B2	2	-0.45515 Hartree
24	B1	2	-0.44863 Hartree
25	A1	2	-0.44787 Hartree
26	B2	2	-0.43874 Hartree
27	B2	2	-0.37773 Hartree
28	A1	2	-0.37767 Hartree
29	B1	2	-0.36563 Hartree
30	A2	2	-0.35735 Hartree
31	B2	2	-0.32854 Hartree
32	B1	2	-0.27297 Hartree
33	A1	2	-0.26605 Hartree
34	A2	2	-0.26006 Hartree
35	B1	0	-0.08836 Hartree
36	A2	0	-0.04087 Hartree
37	B1	0	-0.01441 Hartree
38	A1	0	0.00436 Hartree
39	A1	0	0.01626 Hartree
40	B2	0	0.02353 Hartree
41	A1	0	0.03697 Hartree
42	B2	0	0.04155 Hartree
43	B1	0	0.04846 Hartree
44	A1	0	0.04945 Hartree
45	A2	0	0.05477 Hartree
46	B2	0	0.06768 Hartree
47	B1	0	0.07291 Hartree
48	A1	0	0.07356 Hartree
49	A2	0	0.07935 Hartree
50	A1	0	0.09161 Hartree
51	B2	0	0.10335 Hartree
52	A2	0	0.11390 Hartree
53	A1	0	0.11630 Hartree
54	B1	0	0.11801 Hartree
55	B2	0	0.12308 Hartree
56	A2	0	0.13907 Hartree
57	B1	0	0.14501 Hartree
58	B2	0	0.14965 Hartree
59	A1	0	0.15237 Hartree
60	B2	0	0.16232 Hartree
61	A1	0	0.16613 Hartree
62	A1	0	0.17650 Hartree
63	A1	0	0.18044 Hartree
64	A2	0	0.19273 Hartree
65	B2	0	0.19598 Hartree
66	A1	0	0.19724 Hartree
67	A2	0	0.20440 Hartree
68	B2	0	0.20471 Hartree
69	B1	0	0.20679 Hartree
70	A1	0	0.20878 Hartree
71	B2	0	0.21573 Hartree
72	B2	0	0.22441 Hartree
73	A1	0	0.22762 Hartree
74	B2	0	0.23477 Hartree
75	A1	0	0.23570 Hartree
76	B2	0	0.25170 Hartree
77	A1	0	0.25609 Hartree
78	B2	0	0.25838 Hartree
79	A1	0	0.25946 Hartree
80	A2	0	0.26578 Hartree
81	A1	0	0.28231 Hartree
82	B2	0	0.28894 Hartree
83	B2	0	0.29735 Hartree
84	A1	0	0.30073 Hartree
85	B2	0	0.30943 Hartree
86	A1	0	0.31911 Hartree
87	B2	0	0.32020 Hartree
88	A1	0	0.33858 Hartree
89	A1	0	0.35076 Hartree
90	B2	0	0.35550 Hartree
91	B2	0	0.37193 Hartree
92	B2	0	0.44566 Hartree
93	A1	0	0.45473 Hartree
94	B1	0	0.46007 Hartree
95	A1	0	0.48066 Hartree
96	B1	0	0.49540 Hartree
97	B2	0	0.49667 Hartree
98	B2	0	0.50922 Hartree
99	B1	0	0.51004 Hartree
100	A1	0	0.51296 Hartree
101	B1	0	0.52588 Hartree
102	A2	0	0.53240 Hartree
103	A1	0	0.53723 Hartree
104	B2	0	0.54122 Hartree
105	B1	0	0.56350 Hartree
106	B2	0	0.56552 Hartree
107	A1	0	0.57567 Hartree
108	A2	0	0.59645 Hartree
109	A1	0	0.61762 Hartree
110	A2	0	0.61956 Hartree
111	B2	0	0.62210 Hartree
112	B1	0	0.62300 Hartree
113	B2	0	0.64853 Hartree
114	A1	0	0.65532 Hartree
115	A1	0	0.67812 Hartree
116	B1	0	0.68681 Hartree
117	A2	0	0.68847 Hartree
118	B2	0	0.69869 Hartree
119	B2	0	0.71255 Hartree
120	B1	0	0.74006 Hartree
121	B2	0	0.74026 Hartree
122	A1	0	0.74443 Hartree
123	A1	0	0.75646 Hartree
124	B2	0	0.75696 Hartree
125	A2	0	0.76252 Hartree
126	A1	0	0.77193 Hartree
127	B2	0	0.77466 Hartree
128	A1	0	0.78400 Hartree
129	B2	0	0.79799 Hartree
130	A2	0	0.80306 Hartree
131	B2	0	0.82389 Hartree
132	B1	0	0.82584 Hartree
133	A1	0	0.82750 Hartree
134	A1	0	0.84121 Hartree
135	B2	0	0.84681 Hartree
136	B1	0	0.84793 Hartree
137	A1	0	0.86802 Hartree
138	B2	0	0.88548 Hartree
139	A1	0	0.90063 Hartree
140	A2	0	0.90416 Hartree
141	B2	0	0.90809 Hartree
142	B1	0	0.91220 Hartree
143	A2	0	0.93120 Hartree
144	A1	0	0.95861 Hartree
145	B2	0	0.96424 Hartree
146	A1	0	0.98985 Hartree
147	A1	0	1.04296 Hartree
148	B2	0	1.05883 Hartree
149	A2	0	1.09082 Hartree
150	B1	0	1.11589 Hartree
151	A1	0	1.14695 Hartree
152	B2	0	1.16362 Hartree
153	A1	0	1.20583 Hartree
154	A2	0	1.21177 Hartree
155	B1	0	1.22757 Hartree
156	A1	0	1.23166 Hartree
157	A2	0	1.23919 Hartree
158	B2	0	1.24015 Hartree
159	A1	0	1.27857 Hartree
160	B2	0	1.29270 Hartree
161	B2	0	1.31676 Hartree
162	A1	0	1.32544 Hartree
163	B2	0	1.33004 Hartree
164	A2	0	1.33132 Hartree
165	B2	0	1.37903 Hartree
166	A1	0	1.39923 Hartree
167	A1	0	1.42404 Hartree
168	B1	0	1.43611 Hartree
169	B2	0	1.47384 Hartree
170	B2	0	1.48477 Hartree
171	A2	0	1.49077 Hartree
172	B1	0	1.49966 Hartree
173	B2	0	1.51033 Hartree
174	B2	0	1.52559 Hartree
175	A1	0	1.52756 Hartree
176	A1	0	1.54628 Hartree
177	B2	0	1.57026 Hartree
178	A1	0	1.61714 Hartree
179	B2	0	1.62647 Hartree
180	A1	0	1.64593 Hartree
181	B1	0	1.68802 Hartree
182	A2	0	1.69710 Hartree
183	B2	0	1.74849 Hartree
184	B1	0	1.76689 Hartree
185	A2	0	1.77184 Hartree
186	A1	0	1.83118 Hartree
187	B2	0	1.86790 Hartree
188	A1	0	1.94283 Hartree
189	B2	0	1.95092 Hartree
190	A2	0	1.95398 Hartree
191	B1	0	1.96488 Hartree
192	A2	0	2.06817 Hartree
193	A1	0	2.06841 Hartree
194	B2	0	2.11240 Hartree
195	B2	0	2.15469 Hartree
196	A2	0	2.19413 Hartree
197	A1	0	2.23861 Hartree
198	A1	0	2.25566 Hartree
199	B2	0	2.34608 Hartree
200	A1	0	2.35642 Hartree
201	B2	0	2.40555 Hartree
202	A1	0	2.40575 Hartree
203	B2	0	2.56378 Hartree
204	A1	0	2.56485 Hartree
205	B1	0	2.61139 Hartree
206	B2	0	2.64401 Hartree
207	A1	0	2.64831 Hartree
208	B2	0	2.69855 Hartree
209	B1	0	2.71517 Hartree
210	B2	0	2.75573 Hartree
211	A1	0	2.75682 Hartree
212	A1	0	2.76951 Hartree
213	B2	0	2.77159 Hartree
214	B2	0	2.81859 Hartree
215	A2	0	2.82053 Hartree
216	B1	0	2.82947 Hartree
217	A2	0	2.83110 Hartree
218	B1	0	2.88277 Hartree
219	A1	0	2.90983 Hartree
220	A2	0	2.92617 Hartree
221	B2	0	2.97288 Hartree
222	A1	0	3.04110 Hartree
223	B1	0	3.04725 Hartree
224	A2	0	3.08916 Hartree
225	A1	0	3.09425 Hartree
226	B1	0	3.09752 Hartree
227	A1	0	3.12451 Hartree
228	B1	0	3.18046 Hartree
229	B2	0	3.21654 Hartree
230	A1	0	3.23045 Hartree
231	B1	0	3.25355 Hartree
232	A2	0	3.25771 Hartree
233	A1	0	3.26115 Hartree
234	B2	0	3.29051 Hartree
235	A1	0	3.31429 Hartree
236	B2	0	3.32285 Hartree
237	A2	0	3.34370 Hartree
238	A1	0	3.34657 Hartree
239	B1	0	3.35652 Hartree
240	B1	0	3.37552 Hartree
241	A2	0	3.41251 Hartree
242	A1	0	3.41632 Hartree
243	A1	0	3.47720 Hartree
244	B2	0	3.47771 Hartree
245	A1	0	3.50773 Hartree
246	A2	0	3.52091 Hartree
247	B2	0	3.54434 Hartree
248	A2	0	3.57147 Hartree
249	B1	0	3.57175 Hartree
250	B2	0	3.58903 Hartree
251	A2	0	3.59052 Hartree
252	A1	0	3.59393 Hartree
253	B1	0	3.60188 Hartree
254	A1	0	3.63105 Hartree
255	B2	0	3.64317 Hartree
256	A2	0	3.66548 Hartree
257	B2	0	3.67234 Hartree
258	A1	0	3.73420 Hartree
259	B2	0	3.73576 Hartree
260	B2	0	3.74291 Hartree
261	A2	0	3.75940 Hartree
262	A1	0	3.77690 Hartree
263	B2	0	3.84993 Hartree
264	A1	0	3.89551 Hartree
265	B1	0	3.91614 Hartree
266	A1	0	3.92386 Hartree
267	B2	0	3.92471 Hartree
268	B2	0	3.93457 Hartree
269	A1	0	3.96108 Hartree
270	B2	0	3.97768 Hartree
271	A1	0	4.01292 Hartree
272	A2	0	4.02042 Hartree
273	B2	0	4.07172 Hartree
274	B2	0	4.12627 Hartree
275	B2	0	4.27223 Hartree
276	A1	0	4.33763 Hartree
277	A1	0	4.47003 Hartree
278	B2	0	4.51035 Hartree
279	B2	0	4.59123 Hartree
280	B2	0	4.72950 Hartree
281	A1	0	4.75722 Hartree
282	B2	0	4.84982 Hartree
283	B1	0	4.94483 Hartree
284	B1	0	4.98950 Hartree
285	A2	0	5.04570 Hartree
286	A2	0	5.11512 Hartree
287	A1	0	5.13397 Hartree
288	B2	0	5.15346 Hartree
289	A1	0	5.16170 Hartree
290	B2	0	5.25788 Hartree
291	B2	0	5.35191 Hartree
292	A1	0	5.51843 Hartree
293	A1	0	5.58341 Hartree
294	B2	0	5.67998 Hartree
295	B2	0	5.79259 Hartree
296	A1	0	23.65582 Hartree
297	A1	0	23.93467 Hartree
298	B2	0	23.96405 Hartree
299	A1	0	24.00758 Hartree
300	B2	0	24.03954 Hartree
301	B2	0	24.09439 Hartree
302	A1	0	24.19689 Hartree
303	B2	0	24.22216 Hartree
304	A1	0	35.61061 Hartree
305	B2	0	35.79277 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.18812
2	C	-0.18812
3	C	-0.19176
4	C	0.12941
5	C	0.12941
6	C	-0.19176
7	H	0.22435
8	N	-0.43369
9	C	0.03855
10	C	0.03855
11	N	-0.43369
12	H	0.20143
13	H	0.20143
14	H	0.22435
15	H	0.21982
16	H	0.21982

Natural Atomic Orbitals

Display Range		- / 306
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999156120	-10.045361840 Hartree
2	C1 Val(2S)	0.956117182	-0.182896417 Hartree
3	C1 Ryd(4S)	0.000966068	1.351999760 Hartree
4	C1 Ryd(3S)	0.000107404	1.254349363 Hartree
5	C1 Ryd(5S)	0.000008430	20.874668634 Hartree
6	C1 Val(2p)	0.976576219	-0.123045213 Hartree
7	C1 Ryd(4p)	0.000983364	0.506611910 Hartree
8	C1 Ryd(3p)	0.000270224	0.309233292 Hartree
9	C1 Ryd(5p)	0.000025236	2.745412965 Hartree
10	C1 Val(2p)	1.082612861	-0.062679870 Hartree
11	C1 Ryd(4p)	0.005180361	0.865490630 Hartree
12	C1 Ryd(3p)	0.000395160	0.484851715 Hartree
13	C1 Ryd(5p)	0.000146003	3.428797194 Hartree
14	C1 Val(2p)	1.154103240	-0.066585760 Hartree
15	C1 Ryd(4p)	0.006149611	1.061198619 Hartree
16	C1 Ryd(3p)	0.000314239	0.380088451 Hartree
17	C1 Ryd(5p)	0.000106611	3.457411013 Hartree
18	C1 Ryd(3d)	0.000226853	1.476655125 Hartree
19	C1 Ryd(4d)	0.000098249	2.943301111 Hartree
20	C1 Ryd(3d)	0.000387975	1.423486532 Hartree
21	C1 Ryd(4d)	0.000062145	2.891058771 Hartree
22	C1 Ryd(3d)	0.000774229	2.313989305 Hartree
23	C1 Ryd(4d)	0.000688894	3.545930184 Hartree
24	C1 Ryd(3d)	0.001242389	2.038472120 Hartree
25	C1 Ryd(4d)	0.000141826	3.278057472 Hartree
26	C1 Ryd(3d)	0.000870176	1.949903216 Hartree
27	C1 Ryd(4d)	0.000407490	3.414503463 Hartree
28	C2 Cor(1S)	1.999156120	-10.045361840 Hartree
29	C2 Val(2S)	0.956117182	-0.182896417 Hartree
30	C2 Ryd(4S)	0.000966068	1.351999757 Hartree
31	C2 Ryd(3S)	0.000107404	1.254349033 Hartree
32	C2 Ryd(5S)	0.000008430	20.874668966 Hartree
33	C2 Val(2p)	0.976576219	-0.123045213 Hartree
34	C2 Ryd(4p)	0.000983364	0.506611910 Hartree
35	C2 Ryd(3p)	0.000270224	0.309233292 Hartree
36	C2 Ryd(5p)	0.000025236	2.745412966 Hartree
37	C2 Val(2p)	1.082612861	-0.062679870 Hartree
38	C2 Ryd(4p)	0.005180361	0.865490630 Hartree
39	C2 Ryd(3p)	0.000395160	0.484851716 Hartree
40	C2 Ryd(5p)	0.000146003	3.428797193 Hartree
41	C2 Val(2p)	1.154103240	-0.066585760 Hartree
42	C2 Ryd(4p)	0.006149611	1.061198619 Hartree
43	C2 Ryd(3p)	0.000314239	0.380088452 Hartree
44	C2 Ryd(5p)	0.000106611	3.457411012 Hartree
45	C2 Ryd(3d)	0.000226853	1.476655125 Hartree
46	C2 Ryd(4d)	0.000098249	2.943301111 Hartree
47	C2 Ryd(3d)	0.000387975	1.423486532 Hartree
48	C2 Ryd(4d)	0.000062145	2.891058771 Hartree
49	C2 Ryd(3d)	0.000774229	2.313989305 Hartree
50	C2 Ryd(4d)	0.000688894	3.545930184 Hartree
51	C2 Ryd(3d)	0.001242389	2.038472120 Hartree
52	C2 Ryd(4d)	0.000141826	3.278057472 Hartree
53	C2 Ryd(3d)	0.000870176	1.949903216 Hartree
54	C2 Ryd(4d)	0.000407490	3.414503463 Hartree
55	C3 Cor(1S)	1.999068942	-10.040223442 Hartree
56	C3 Val(2S)	0.951063379	-0.176987304 Hartree
57	C3 Ryd(4S)	0.001419503	1.363584453 Hartree
58	C3 Ryd(3S)	0.000046063	0.785950540 Hartree
59	C3 Ryd(5S)	0.000020163	21.344955106 Hartree
60	C3 Val(2p)	0.985464534	-0.122766525 Hartree
61	C3 Ryd(4p)	0.001079964	0.527281542 Hartree
62	C3 Ryd(3p)	0.000386023	0.317344175 Hartree
63	C3 Ryd(5p)	0.000023094	2.761057331 Hartree
64	C3 Val(2p)	1.183296495	-0.071423113 Hartree
65	C3 Ryd(4p)	0.006569435	1.228388927 Hartree
66	C3 Ryd(3p)	0.000303914	0.403558971 Hartree
67	C3 Ryd(5p)	0.000102886	3.442443582 Hartree
68	C3 Val(2p)	1.051924525	-0.059923956 Hartree
69	C3 Ryd(4p)	0.005324136	0.926092485 Hartree
70	C3 Ryd(3p)	0.000508423	0.489741105 Hartree
71	C3 Ryd(5p)	0.000179689	3.381521030 Hartree
72	C3 Ryd(3d)	0.000447988	1.309041805 Hartree
73	C3 Ryd(4d)	0.000025025	2.969913776 Hartree
74	C3 Ryd(3d)	0.000196495	1.413894885 Hartree
75	C3 Ryd(4d)	0.000120267	3.071591130 Hartree
76	C3 Ryd(3d)	0.000973030	2.106253955 Hartree
77	C3 Ryd(4d)	0.000272129	3.594447299 Hartree
78	C3 Ryd(3d)	0.001142818	1.661926425 Hartree
79	C3 Ryd(4d)	0.000334624	3.375962680 Hartree
80	C3 Ryd(3d)	0.000881519	2.443627060 Hartree
81	C3 Ryd(4d)	0.000582253	3.586206434 Hartree
82	C4 Cor(1S)	1.998933868	-10.085700535 Hartree
83	C4 Val(2S)	0.842450902	-0.136390094 Hartree
84	C4 Ryd(3S)	0.006003714	0.813228816 Hartree
85	C4 Ryd(4S)	0.000629631	0.922016352 Hartree
86	C4 Ryd(5S)	0.000015370	21.010055426 Hartree
87	C4 Val(2p)	0.972451293	-0.129346108 Hartree
88	C4 Ryd(4p)	0.000546672	0.620706597 Hartree
89	C4 Ryd(3p)	0.000397310	0.301331313 Hartree
90	C4 Ryd(5p)	0.000045998	2.769071520 Hartree
91	C4 Val(2p)	1.045388238	-0.063744122 Hartree
92	C4 Ryd(4p)	0.007495991	1.436540266 Hartree
93	C4 Ryd(3p)	0.000380935	0.493279255 Hartree
94	C4 Ryd(5p)	0.000180673	3.276221644 Hartree
95	C4 Val(2p)	0.983420552	-0.065986544 Hartree
96	C4 Ryd(4p)	0.006183146	1.325826360 Hartree
97	C4 Ryd(3p)	0.000238117	0.548270837 Hartree
98	C4 Ryd(5p)	0.000126967	3.426498953 Hartree
99	C4 Ryd(3d)	0.000249353	1.667515410 Hartree
100	C4 Ryd(4d)	0.000124322	2.938256959 Hartree
101	C4 Ryd(3d)	0.000736074	1.670153079 Hartree
102	C4 Ryd(4d)	0.000097129	2.939522152 Hartree
103	C4 Ryd(3d)	0.000973190	2.420103834 Hartree
104	C4 Ryd(4d)	0.000719816	3.709649121 Hartree
105	C4 Ryd(3d)	0.000894438	2.597573801 Hartree
106	C4 Ryd(4d)	0.000584247	3.456486719 Hartree
107	C4 Ryd(3d)	0.000711324	2.209617412 Hartree
108	C4 Ryd(4d)	0.000611485	3.704027882 Hartree
109	C5 Cor(1S)	1.998933868	-10.085700535 Hartree
110	C5 Val(2S)	0.842450902	-0.136390094 Hartree
111	C5 Ryd(3S)	0.006003714	0.813228816 Hartree
112	C5 Ryd(4S)	0.000629631	0.922016352 Hartree
113	C5 Ryd(5S)	0.000015370	21.010055426 Hartree
114	C5 Val(2p)	0.972451293	-0.129346108 Hartree
115	C5 Ryd(4p)	0.000546672	0.620706597 Hartree
116	C5 Ryd(3p)	0.000397310	0.301331318 Hartree
117	C5 Ryd(5p)	0.000045998	2.769071515 Hartree
118	C5 Val(2p)	1.045388238	-0.063744122 Hartree
119	C5 Ryd(4p)	0.007495991	1.436540267 Hartree
120	C5 Ryd(3p)	0.000380935	0.493279263 Hartree
121	C5 Ryd(5p)	0.000180673	3.276221636 Hartree
122	C5 Val(2p)	0.983420552	-0.065986544 Hartree
123	C5 Ryd(4p)	0.006183146	1.325826360 Hartree
124	C5 Ryd(3p)	0.000238117	0.548270839 Hartree
125	C5 Ryd(5p)	0.000126967	3.426498950 Hartree
126	C5 Ryd(3d)	0.000249353	1.667515410 Hartree
127	C5 Ryd(4d)	0.000124322	2.938256959 Hartree
128	C5 Ryd(3d)	0.000736074	1.670153079 Hartree
129	C5 Ryd(4d)	0.000097129	2.939522152 Hartree
130	C5 Ryd(3d)	0.000973190	2.420103834 Hartree
131	C5 Ryd(4d)	0.000719816	3.709649121 Hartree
132	C5 Ryd(3d)	0.000894438	2.597573801 Hartree
133	C5 Ryd(4d)	0.000584247	3.456486719 Hartree
134	C5 Ryd(3d)	0.000711324	2.209617412 Hartree
135	C5 Ryd(4d)	0.000611485	3.704027882 Hartree
136	C6 Cor(1S)	1.999068942	-10.040223442 Hartree
137	C6 Val(2S)	0.951063379	-0.176987304 Hartree
138	C6 Ryd(4S)	0.001419503	1.363584467 Hartree
139	C6 Ryd(3S)	0.000046063	0.785955429 Hartree
140	C6 Ryd(5S)	0.000020163	21.344950203 Hartree
141	C6 Val(2p)	0.985464534	-0.122766525 Hartree
142	C6 Ryd(4p)	0.001079964	0.527281542 Hartree
143	C6 Ryd(3p)	0.000386023	0.317344176 Hartree
144	C6 Ryd(5p)	0.000023094	2.761057330 Hartree
145	C6 Val(2p)	1.183296495	-0.071423113 Hartree
146	C6 Ryd(4p)	0.006569435	1.228388927 Hartree
147	C6 Ryd(3p)	0.000303914	0.403558974 Hartree
148	C6 Ryd(5p)	0.000102886	3.442443579 Hartree
149	C6 Val(2p)	1.051924525	-0.059923956 Hartree
150	C6 Ryd(4p)	0.005324136	0.926092485 Hartree
151	C6 Ryd(3p)	0.000508423	0.489741107 Hartree
152	C6 Ryd(5p)	0.000179689	3.381521028 Hartree
153	C6 Ryd(3d)	0.000447988	1.309041805 Hartree
154	C6 Ryd(4d)	0.000025025	2.969913776 Hartree
155	C6 Ryd(3d)	0.000196495	1.413894885 Hartree
156	C6 Ryd(4d)	0.000120267	3.071591130 Hartree
157	C6 Ryd(3d)	0.000973030	2.106253955 Hartree
158	C6 Ryd(4d)	0.000272129	3.594447299 Hartree
159	C6 Ryd(3d)	0.001142818	1.661926425 Hartree
160	C6 Ryd(4d)	0.000334624	3.375962680 Hartree
161	C6 Ryd(3d)	0.000881519	2.443627060 Hartree
162	C6 Ryd(4d)	0.000582253	3.586206434 Hartree
163	H7 Val(1S)	0.773840225	0.046091990 Hartree
164	H7 Ryd(2S)	0.000982408	1.518455087 Hartree
165	H7 Ryd(3S)	0.000173771	1.526417183 Hartree
166	H7 Ryd(2p)	0.000186170	1.953905344 Hartree
167	H7 Ryd(2p)	0.000419541	2.910356792 Hartree
168	H7 Ryd(2p)	0.000042891	2.608474602 Hartree
169	N8 Cor(1S)	1.999391903	-14.144983081 Hartree
170	N8 Val(2S)	1.370602041	-0.536043345 Hartree
171	N8 Ryd(4S)	0.002090994	1.925430997 Hartree
172	N8 Ryd(3S)	0.000098537	0.891789314 Hartree
173	N8 Ryd(5S)	0.000001403	35.244436314 Hartree
174	N8 Val(2p)	1.136023114	-0.203476255 Hartree
175	N8 Ryd(3p)	0.000783755	0.578626172 Hartree
176	N8 Ryd(4p)	0.000161534	0.689546008 Hartree
177	N8 Ryd(5p)	0.000005556	3.828044745 Hartree
178	N8 Val(2p)	1.686727012	-0.243926234 Hartree
179	N8 Ryd(3p)	0.009378957	0.719733189 Hartree
180	N8 Ryd(4p)	0.000119852	0.898251312 Hartree
181	N8 Ryd(5p)	0.000052282	4.312768282 Hartree
182	N8 Val(2p)	1.206231996	-0.184454348 Hartree
183	N8 Ryd(4p)	0.003410606	1.139756603 Hartree
184	N8 Ryd(3p)	0.000443348	0.932339016 Hartree
185	N8 Ryd(5p)	0.000100190	4.686605421 Hartree
186	N8 Ryd(3d)	0.003788205	1.296436174 Hartree
187	N8 Ryd(4d)	0.000004347	4.919338981 Hartree
188	N8 Ryd(3d)	0.000176599	1.384675022 Hartree
189	N8 Ryd(4d)	0.000143006	4.979100037 Hartree
190	N8 Ryd(3d)	0.004801809	2.097936388 Hartree
191	N8 Ryd(4d)	0.000227879	5.201938276 Hartree
192	N8 Ryd(3d)	0.006590534	1.449825837 Hartree
193	N8 Ryd(4d)	0.000101187	4.999001463 Hartree
194	N8 Ryd(3d)	0.001971286	1.800666559 Hartree
195	N8 Ryd(4d)	0.000260312	5.176257492 Hartree
196	C9 Cor(1S)	1.999251664	-10.091499599 Hartree
197	C9 Val(2S)	0.937781886	-0.195851070 Hartree
198	C9 Ryd(3S)	0.002372432	0.941284190 Hartree
199	C9 Ryd(4S)	0.000118213	1.883818899 Hartree
200	C9 Ryd(5S)	0.000007082	20.705376215 Hartree
201	C9 Val(2p)	0.914534991	-0.137154185 Hartree
202	C9 Ryd(4p)	0.001541183	0.566924199 Hartree
203	C9 Ryd(3p)	0.000222674	0.273578172 Hartree
204	C9 Ryd(5p)	0.000077823	2.639011946 Hartree
205	C9 Val(2p)	1.038811191	-0.068857879 Hartree
206	C9 Ryd(4p)	0.008728984	0.979738174 Hartree
207	C9 Ryd(3p)	0.000383609	0.454468348 Hartree
208	C9 Ryd(5p)	0.000174529	3.000262453 Hartree
209	C9 Val(2p)	1.045265827	-0.064629999 Hartree
210	C9 Ryd(4p)	0.006586936	1.088610868 Hartree
211	C9 Ryd(3p)	0.000226030	0.472759864 Hartree
212	C9 Ryd(5p)	0.000096948	3.055082609 Hartree
213	C9 Ryd(3d)	0.000305511	1.916492753 Hartree
214	C9 Ryd(4d)	0.000048919	2.481221850 Hartree
215	C9 Ryd(3d)	0.000573403	1.884207180 Hartree
216	C9 Ryd(4d)	0.000070582	2.409478560 Hartree
217	C9 Ryd(3d)	0.001269969	2.405864005 Hartree
218	C9 Ryd(4d)	0.000441129	3.184567271 Hartree
219	C9 Ryd(3d)	0.001021535	2.439997427 Hartree
220	C9 Ryd(4d)	0.000260580	2.950432032 Hartree
221	C9 Ryd(3d)	0.001078936	2.305489403 Hartree
222	C9 Ryd(4d)	0.000198365	2.984701842 Hartree
223	C10 Cor(1S)	1.999251664	-10.091499599 Hartree
224	C10 Val(2S)	0.937781886	-0.195851070 Hartree
225	C10 Ryd(3S)	0.002372432	0.941284190 Hartree
226	C10 Ryd(4S)	0.000118213	1.883818932 Hartree
227	C10 Ryd(5S)	0.000007082	20.705376182 Hartree
228	C10 Val(2p)	0.914534991	-0.137154185 Hartree
229	C10 Ryd(4p)	0.001541183	0.566924199 Hartree
230	C10 Ryd(3p)	0.000222674	0.273578172 Hartree
231	C10 Ryd(5p)	0.000077823	2.639011945 Hartree
232	C10 Val(2p)	1.038811191	-0.068857879 Hartree
233	C10 Ryd(4p)	0.008728984	0.979738174 Hartree
234	C10 Ryd(3p)	0.000383609	0.454468349 Hartree
235	C10 Ryd(5p)	0.000174529	3.000262453 Hartree
236	C10 Val(2p)	1.045265827	-0.064629999 Hartree
237	C10 Ryd(4p)	0.006586936	1.088610868 Hartree
238	C10 Ryd(3p)	0.000226030	0.472759865 Hartree
239	C10 Ryd(5p)	0.000096948	3.055082608 Hartree
240	C10 Ryd(3d)	0.000305511	1.916492753 Hartree
241	C10 Ryd(4d)	0.000048919	2.481221850 Hartree
242	C10 Ryd(3d)	0.000573403	1.884207180 Hartree
243	C10 Ryd(4d)	0.000070582	2.409478560 Hartree
244	C10 Ryd(3d)	0.001269969	2.405864005 Hartree
245	C10 Ryd(4d)	0.000441129	3.184567271 Hartree
246	C10 Ryd(3d)	0.001021535	2.439997427 Hartree
247	C10 Ryd(4d)	0.000260580	2.950432032 Hartree
248	C10 Ryd(3d)	0.001078936	2.305489403 Hartree
249	C10 Ryd(4d)	0.000198365	2.984701842 Hartree
250	N11 Cor(1S)	1.999391903	-14.144983081 Hartree
251	N11 Val(2S)	1.370602041	-0.536043345 Hartree
252	N11 Ryd(4S)	0.002090994	1.925430997 Hartree
253	N11 Ryd(3S)	0.000098537	0.891789313 Hartree
254	N11 Ryd(5S)	0.000001403	35.244436316 Hartree
255	N11 Val(2p)	1.136023114	-0.203476255 Hartree
256	N11 Ryd(3p)	0.000783755	0.578626172 Hartree
257	N11 Ryd(4p)	0.000161534	0.689546008 Hartree
258	N11 Ryd(5p)	0.000005556	3.828044744 Hartree
259	N11 Val(2p)	1.686727012	-0.243926234 Hartree
260	N11 Ryd(3p)	0.009378957	0.719733189 Hartree
261	N11 Ryd(4p)	0.000119852	0.898251313 Hartree
262	N11 Ryd(5p)	0.000052282	4.312768282 Hartree
263	N11 Val(2p)	1.206231996	-0.184454348 Hartree
264	N11 Ryd(4p)	0.003410606	1.139756603 Hartree
265	N11 Ryd(3p)	0.000443348	0.932339016 Hartree
266	N11 Ryd(5p)	0.000100190	4.686605421 Hartree
267	N11 Ryd(3d)	0.003788205	1.296436174 Hartree
268	N11 Ryd(4d)	0.000004347	4.919338981 Hartree
269	N11 Ryd(3d)	0.000176599	1.384675022 Hartree
270	N11 Ryd(4d)	0.000143006	4.979100037 Hartree
271	N11 Ryd(3d)	0.004801809	2.097936388 Hartree
272	N11 Ryd(4d)	0.000227879	5.201938276 Hartree
273	N11 Ryd(3d)	0.006590534	1.449825837 Hartree
274	N11 Ryd(4d)	0.000101187	4.999001463 Hartree
275	N11 Ryd(3d)	0.001971286	1.800666559 Hartree
276	N11 Ryd(4d)	0.000260312	5.176257492 Hartree
277	H12 Val(1S)	0.797246687	0.022294426 Hartree
278	H12 Ryd(2S)	0.000625881	0.909687694 Hartree
279	H12 Ryd(3S)	0.000141078	2.094346300 Hartree
280	H12 Ryd(2p)	0.000142782	1.888535291 Hartree
281	H12 Ryd(2p)	0.000144370	2.589456935 Hartree
282	H12 Ryd(2p)	0.000269021	2.842770125 Hartree
283	H13 Val(1S)	0.797246687	0.022294426 Hartree
284	H13 Ryd(2S)	0.000625881	0.909687694 Hartree
285	H13 Ryd(3S)	0.000141078	2.094346300 Hartree
286	H13 Ryd(2p)	0.000142782	1.888535291 Hartree
287	H13 Ryd(2p)	0.000144370	2.589456935 Hartree
288	H13 Ryd(2p)	0.000269021	2.842770125 Hartree
289	H14 Val(1S)	0.773840225	0.046091990 Hartree
290	H14 Ryd(2S)	0.000982408	1.518455087 Hartree
291	H14 Ryd(3S)	0.000173771	1.526417183 Hartree
292	H14 Ryd(2p)	0.000186170	1.953905344 Hartree
293	H14 Ryd(2p)	0.000419541	2.910356792 Hartree
294	H14 Ryd(2p)	0.000042891	2.608474602 Hartree
295	H15 Val(1S)	0.778938080	0.048329825 Hartree
296	H15 Ryd(2S)	0.000459746	1.083031981 Hartree
297	H15 Ryd(3S)	0.000156158	1.968209202 Hartree
298	H15 Ryd(2p)	0.000188040	1.910817397 Hartree
299	H15 Ryd(2p)	0.000144339	2.636304516 Hartree
300	H15 Ryd(2p)	0.000293003	2.823217246 Hartree
301	H16 Val(1S)	0.778938080	0.048329825 Hartree
302	H16 Ryd(2S)	0.000459746	1.083031981 Hartree
303	H16 Ryd(3S)	0.000156158	1.968209203 Hartree
304	H16 Ryd(2p)	0.000188040	1.910817397 Hartree
305	H16 Ryd(2p)	0.000144339	2.636304516 Hartree
306	H16 Ryd(2p)	0.000293003	2.823217246 Hartree

Natural Hybrid Orbitals

Display Range		- / 306
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.83%)p1.87(65.06%)d0.00(0.11%)	0.997574805	-0.084453923 Hartree
2	BD(1)C2(C1) 2s(34.83%)p1.87(65.06%)d0.00(0.11%)	0.997574805	-0.084453923 Hartree
3	BD(1)C1(C6) 1s(36.36%)p1.75(63.52%)d0.00(0.11%)	0.989499845	-0.066657474 Hartree
4	BD(1)C6(C1) 6s(36.76%)p1.72(63.13%)d0.00(0.11%)	1.003037110	-0.070523875 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.977550857	-0.124062383 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.986548389	-0.123523899 Hartree
7	BD(1)C1(H16) 1s(28.67%)p2.49(71.28%)d0.00(0.04%)	1.213213674	-0.143246368 Hartree
8	BD(1)H16(C1) 16s(99.96%)p0.00(0.04%)	0.779271799	0.050399869 Hartree
9	BD(1)C2(C3) 2s(36.36%)p1.75(63.52%)d0.00(0.11%)	0.989499845	-0.066657474 Hartree
10	BD(1)C3(C2) 3s(36.76%)p1.72(63.13%)d0.00(0.11%)	1.003037110	-0.070523875 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.977550857	-0.124062383 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.986548389	-0.123523899 Hartree
13	BD(1)C2(H15) 2s(28.67%)p2.49(71.28%)d0.00(0.04%)	1.213213674	-0.143246368 Hartree
14	BD(1)H15(C2) 15s(99.96%)p0.00(0.04%)	0.779271799	0.050399869 Hartree
15	BD(1)C3(C4) 3s(33.91%)p1.95(65.96%)d0.00(0.12%)	0.972363185	-0.072715513 Hartree
16	BD(1)C4(C3) 4s(35.63%)p1.81(64.32%)d0.00(0.05%)	1.027150955	-0.102040309 Hartree
17	BD(1)C3(H14) 3s(29.20%)p2.42(70.76%)d0.00(0.04%)	1.217668550	-0.147077304 Hartree
18	BD(1)H14(C3) 14s(99.96%)p0.00(0.04%)	0.774193454	0.048902308 Hartree
19	BD(1)C4(C5) 4s(34.62%)p1.89(65.32%)d0.00(0.06%)	1.012863646	-0.094502049 Hartree
20	BD(1)C5(C4) 5s(34.62%)p1.89(65.32%)d0.00(0.06%)	1.012863646	-0.094502049 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.972842086	-0.129964607 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.972842086	-0.129964607 Hartree
23	BD(1)C4(N11) 4s(29.56%)p2.38(70.35%)d0.00(0.09%)	0.836286672	-0.061121594 Hartree
24	BD(1)N11(C4) 11s(34.54%)p1.89(65.18%)d0.01(0.28%)	1.169793217	-0.283965513 Hartree
25	BD(1)C5(C6) 5s(35.63%)p1.81(64.32%)d0.00(0.05%)	1.027150955	-0.102040309 Hartree
26	BD(1)C6(C5) 6s(33.91%)p1.95(65.96%)d0.00(0.12%)	0.972363185	-0.072715513 Hartree
27	BD(1)C5(N8) 5s(29.56%)p2.38(70.35%)d0.00(0.09%)	0.836286672	-0.061121594 Hartree
28	BD(1)N8(C5) 8s(34.54%)p1.89(65.18%)d0.01(0.28%)	1.169793217	-0.283965513 Hartree
29	BD(1)C6(H7) 6s(29.20%)p2.42(70.76%)d0.00(0.04%)	1.217668550	-0.147077304 Hartree
30	BD(1)H7(C6) 7s(99.96%)p0.00(0.04%)	0.774193454	0.048902308 Hartree
31	BD(1)N8(C9) 8s(36.81%)p1.71(62.87%)d0.01(0.33%)	1.188469137	-0.296271235 Hartree
32	BD(1)C9(N8) 9s(32.68%)p2.06(67.18%)d0.00(0.14%)	0.810284398	-0.023272839 Hartree
33	BD(2)N8(C9) 8s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.140301382	-0.203615661 Hartree
34	BD(2)C9(N8) 9s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.915624039	-0.137455447 Hartree
35	BD(1)C9(C10) 9s(37.08%)p1.69(62.81%)d0.00(0.11%)	1.014538878	-0.114492753 Hartree
36	BD(1)C10(C9) 10s(37.08%)p1.69(62.81%)d0.00(0.11%)	1.014538878	-0.114492753 Hartree
37	BD(1)C9(H13) 9s(30.19%)p2.31(69.75%)d0.00(0.06%)	1.207618572	-0.162951810 Hartree
38	BD(1)H13(C9) 13s(99.96%)p0.00(0.04%)	0.797565453	0.024592994 Hartree
39	BD(1)C10(N11) 10s(32.68%)p2.06(67.18%)d0.00(0.14%)	0.810284398	-0.023272839 Hartree
40	BD(1)N11(C10) 11s(36.81%)p1.71(62.87%)d0.01(0.33%)	1.188469137	-0.296271235 Hartree
41	BD(2)C10(N11) 10s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.915624039	-0.137455447 Hartree
42	BD(2)N11(C10) 11s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.140301382	-0.203615661 Hartree
43	BD(1)C10(H12) 10s(30.19%)p2.31(69.75%)d0.00(0.06%)	1.207618572	-0.162951810 Hartree
44	BD(1)H12(C10) 12s(99.96%)p0.00(0.04%)	0.797565453	0.024592994 Hartree
45	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999158380	-10.045597414 Hartree
46	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999158380	-10.045597414 Hartree
47	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999071171	-10.040460079 Hartree
48	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998931925	-10.085866824 Hartree
49	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998931925	-10.085866824 Hartree
50	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999071171	-10.040460079 Hartree
51	CR(1)N8 s(100.00%)	1.999391767	-14.145519048 Hartree
52	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999252214	-10.091797499 Hartree
53	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999252214	-10.091797499 Hartree
54	CR(1)N11 s(100.00%)	1.999391767	-14.145519048 Hartree
55	LP(1)N8 s(28.63%)p2.48(71.07%)d0.01(0.30%)	1.924574368	-0.371702198 Hartree
56	LP(1)N11 s(28.63%)p2.48(71.07%)d0.01(0.30%)	1.924574368	-0.371702198 Hartree
57	RY*(1)C1 s(0.41%)p99.99(90.29%)d22.83(9.30%)	0.006195139	1.248172355 Hartree
58	RY*(2)C1 s(0.08%)p99.99(99.44%)d5.76(0.48%)	0.002226436	1.300926987 Hartree
59	RY*(3)C1 s(0.00%)p1.00(70.17%)d0.43(29.83%)	0.000773768	0.751409667 Hartree
60	RY*(4)C1 s(3.61%)p13.00(46.95%)d13.69(49.44%)	0.000604741	1.444122030 Hartree
61	RY*(5)C1 s(35.97%)p0.17(6.04%)d1.61(57.99%)	0.000488063	2.145348487 Hartree
62	RY*(6)C1 s(0.00%)p1.00(7.73%)d11.94(92.27%)	0.000287382	2.725144679 Hartree
63	RY*(7)C1 s(47.28%)p0.36(16.89%)d0.76(35.83%)	0.000156462	2.536900924 Hartree
64	RY*(8)C1 s(58.61%)p0.12(6.96%)d0.59(34.44%)	0.000115634	1.947666491 Hartree
65	RY*(9)C1 s(13.48%)p1.48(19.96%)d4.94(66.55%)	0.000108146	1.963327563 Hartree
66	RY*(10)C1 s(0.15%)p99.99(71.91%)d99.99(27.94%)	0.000056786	1.837549079 Hartree
67	RY*(11)C1 s(0.95%)p16.38(15.54%)d88.02(83.51%)	0.000033027	3.459361040 Hartree
68	RY*(12)C1 s(10.06%)p5.97(60.05%)d2.97(29.88%)	0.000026009	2.604319184 Hartree
69	RY*(13)C1 s(7.81%)p9.16(71.53%)d2.65(20.66%)	0.000018391	2.907116244 Hartree
70	RY*(14)C1 s(0.00%)p1.00(99.49%)d0.01(0.51%)	0.000000913	2.780133306 Hartree
71	RY*(15)C1 s(0.00%)p1.00(12.42%)d7.05(87.58%)	0.000009845	1.789657442 Hartree
72	RY*(16)C1 s(0.00%)p1.00(1.99%)d49.22(98.01%)	0.000006602	2.674794941 Hartree
73	RY*(17)C1 s(24.62%)p0.52(12.88%)d2.54(62.50%)	0.000010198	3.155509079 Hartree
74	RY*(18)C1 s(88.86%)p0.09(7.70%)d0.04(3.44%)	0.000000473	18.097378563 Hartree
75	RY*(19)C1 s(3.59%)p19.14(68.78%)d7.69(27.63%)	0.000001410	1.601199867 Hartree
76	RY*(20)C1 s(4.65%)p1.12(5.22%)d19.40(90.13%)	0.000000674	3.433244537 Hartree
77	RY*(21)C1 s(0.00%)p1.00(98.66%)d0.01(1.34%)	0.000000652	0.368467228 Hartree
78	RY*(22)C1 s(0.00%)p1.00(9.58%)d9.43(90.42%)	0.000000248	1.207169615 Hartree
79	RY*(1)C2 s(0.41%)p99.99(90.29%)d22.83(9.30%)	0.006195139	1.248172355 Hartree
80	RY*(2)C2 s(0.08%)p99.99(99.44%)d5.76(0.48%)	0.002226436	1.300926987 Hartree
81	RY*(3)C2 s(0.00%)p1.00(70.17%)d0.43(29.83%)	0.000773768	0.751409667 Hartree
82	RY*(4)C2 s(3.61%)p13.00(46.95%)d13.69(49.44%)	0.000604741	1.444122013 Hartree
83	RY*(5)C2 s(35.97%)p0.17(6.04%)d1.61(57.99%)	0.000488063	2.145348483 Hartree
84	RY*(6)C2 s(0.00%)p1.00(7.73%)d11.94(92.27%)	0.000287382	2.725144679 Hartree
85	RY*(7)C2 s(47.28%)p0.36(16.89%)d0.76(35.83%)	0.000156462	2.536900997 Hartree
86	RY*(8)C2 s(58.61%)p0.12(6.96%)d0.59(34.44%)	0.000115634	1.947665912 Hartree
87	RY*(9)C2 s(13.48%)p1.48(19.96%)d4.94(66.55%)	0.000108145	1.963327810 Hartree
88	RY*(10)C2 s(0.15%)p99.99(71.91%)d99.99(27.94%)	0.000056786	1.837549125 Hartree
89	RY*(11)C2 s(0.95%)p16.38(15.54%)d88.02(83.51%)	0.000033027	3.459361085 Hartree
90	RY*(12)C2 s(10.06%)p5.97(60.05%)d2.97(29.88%)	0.000026009	2.604319166 Hartree
91	RY*(13)C2 s(7.81%)p9.16(71.53%)d2.65(20.66%)	0.000018391	2.907115865 Hartree
92	RY*(14)C2 s(0.00%)p1.00(99.49%)d0.01(0.51%)	0.000000913	2.780133306 Hartree
93	RY*(15)C2 s(0.00%)p1.00(12.42%)d7.05(87.58%)	0.000009845	1.789657442 Hartree
94	RY*(16)C2 s(0.00%)p1.00(1.99%)d49.22(98.01%)	0.000006602	2.674794941 Hartree
95	RY*(17)C2 s(24.62%)p0.52(12.88%)d2.54(62.50%)	0.000010198	3.155509187 Hartree
96	RY*(18)C2 s(88.86%)p0.09(7.70%)d0.04(3.44%)	0.000000473	18.097379185 Hartree
97	RY*(19)C2 s(3.59%)p19.14(68.78%)d7.69(27.63%)	0.000001410	1.601199759 Hartree
98	RY*(20)C2 s(4.65%)p1.12(5.22%)d19.40(90.13%)	0.000000674	3.433244500 Hartree
99	RY*(21)C2 s(0.00%)p1.00(98.66%)d0.01(1.34%)	0.000000652	0.368467228 Hartree
100	RY*(22)C2 s(0.00%)p1.00(9.58%)d9.43(90.42%)	0.000000248	1.207169615 Hartree
101	RY*(1)C3 s(0.24%)p99.99(91.70%)d33.80(8.06%)	0.006900371	1.303481452 Hartree
102	RY*(2)C3 s(0.26%)p99.99(94.98%)d18.16(4.76%)	0.002986328	1.042732553 Hartree
103	RY*(3)C3 s(0.00%)p1.00(85.64%)d0.17(14.36%)	0.000778074	0.481992663 Hartree
104	RY*(4)C3 s(66.15%)p0.30(19.66%)d0.21(14.19%)	0.000759841	1.651517071 Hartree
105	RY*(5)C3 s(3.43%)p8.80(30.24%)d19.31(66.33%)	0.000569551	1.668226416 Hartree
106	RY*(6)C3 s(0.00%)p1.00(4.40%)d21.74(95.60%)	0.000338128	2.615760933 Hartree
107	RY*(7)C3 s(4.51%)p10.41(46.99%)d10.75(48.50%)	0.000272373	3.089682028 Hartree
108	RY*(8)C3 s(4.06%)p17.68(71.74%)d5.97(24.20%)	0.000145096	0.940044357 Hartree
109	RY*(9)C3 s(17.46%)p1.98(34.55%)d2.75(47.99%)	0.000108677	2.606773968 Hartree
110	RY*(10)C3 s(0.00%)p1.00(26.08%)d2.83(73.92%)	0.000062055	0.978598963 Hartree
111	RY*(11)C3 s(13.62%)p1.63(22.26%)d4.71(64.12%)	0.000044277	1.850923614 Hartree
112	RY*(12)C3 s(9.60%)p4.77(45.75%)d4.65(44.65%)	0.000039143	4.690182131 Hartree
113	RY*(13)C3 s(0.00%)p1.00(7.36%)d12.58(92.64%)	0.000016744	1.629665956 Hartree
114	RY*(14)C3 s(39.74%)p0.37(14.54%)d1.15(45.72%)	0.000019311	2.950190301 Hartree
115	RY*(15)C3 s(11.64%)p5.62(65.41%)d1.97(22.95%)	0.000009783	4.189287552 Hartree
116	RY*(16)C3 s(0.00%)p1.00(75.11%)d0.33(24.89%)	0.000000000	0.635880070 Hartree
117	RY*(17)C3 s(0.00%)p1.00(96.93%)d0.03(3.07%)	0.000000000	2.795160583 Hartree
118	RY*(18)C3 s(72.82%)p0.20(14.36%)d0.18(12.82%)	0.000004801	15.939012636 Hartree
119	RY*(19)C3 s(49.62%)p0.52(25.76%)d0.50(24.63%)	0.000005674	1.676544738 Hartree
120	RY*(20)C3 s(1.96%)p2.47(4.85%)d47.52(93.19%)	0.000002472	3.543974324 Hartree
121	RY*(21)C3 s(0.00%)p1.00(4.53%)d21.08(95.47%)	0.000000000	3.233822850 Hartree
122	RY*(22)C3 s(5.01%)p3.46(17.36%)d15.49(77.62%)	0.000006216	2.974305866 Hartree
123	RY*(1)C4 s(46.98%)p0.95(44.40%)d0.18(8.63%)	0.008559371	0.941122794 Hartree
124	RY*(2)C4 s(7.58%)p11.19(84.80%)d1.01(7.62%)	0.005836031	1.289267772 Hartree
125	RY*(3)C4 s(25.62%)p2.65(67.98%)d0.25(6.40%)	0.004034994	1.567248315 Hartree
126	RY*(4)C4 s(0.00%)p1.00(31.47%)d2.18(68.53%)	0.000916447	1.544358708 Hartree
127	RY*(5)C4 s(4.13%)p2.19(9.07%)d20.99(86.79%)	0.000831741	2.491234913 Hartree
128	RY*(6)C4 s(52.69%)p0.06(3.38%)d0.83(43.93%)	0.000677547	1.892603465 Hartree
129	RY*(7)C4 s(0.00%)p1.00(28.39%)d2.52(71.61%)	0.000479030	2.021873200 Hartree
130	RY*(8)C4 s(0.00%)p1.00(33.81%)d1.96(66.19%)	0.000317511	1.471129870 Hartree
131	RY*(9)C4 s(38.65%)p0.33(12.87%)d1.25(48.48%)	0.000233920	1.909240145 Hartree
132	RY*(10)C4 s(4.66%)p7.61(35.49%)d12.84(59.85%)	0.000175020	2.949207688 Hartree
133	RY*(11)C4 s(1.72%)p17.14(29.51%)d39.93(68.77%)	0.000141624	2.856981920 Hartree
134	RY*(12)C4 s(0.00%)p1.00(5.65%)d16.69(94.35%)	0.000093077	2.663697146 Hartree
135	RY*(13)C4 s(5.65%)p11.72(66.27%)d4.97(28.08%)	0.000055711	4.128786744 Hartree
136	RY*(14)C4 s(6.22%)p9.59(59.64%)d5.49(34.14%)	0.000063250	3.332838559 Hartree
137	RY*(15)C4 s(2.86%)p25.40(72.68%)d8.55(24.46%)	0.000039433	2.133381066 Hartree
138	RY*(16)C4 s(1.59%)p55.42(88.08%)d6.50(10.34%)	0.000031668	1.041322239 Hartree
139	RY*(17)C4 s(9.77%)p1.83(17.91%)d7.40(72.33%)	0.000022347	2.854975057 Hartree
140	RY*(18)C4 s(0.00%)p1.00(9.20%)d9.87(90.80%)	0.000000000	1.986238763 Hartree
141	RY*(19)C4 s(0.00%)p1.00(95.60%)d0.05(4.40%)	0.000000000	0.355769687 Hartree
142	RY*(20)C4 s(1.09%)p2.82(3.08%)d87.71(95.82%)	0.000003395	3.538290815 Hartree
143	RY*(21)C4 s(0.00%)p1.00(95.89%)d0.04(4.11%)	0.000000000	2.864108154 Hartree
144	RY*(22)C4 s(90.98%)p0.05(4.86%)d0.05(4.16%)	0.000003355	18.414604669 Hartree
145	RY*(1)C5 s(46.98%)p0.95(44.40%)d0.18(8.63%)	0.008559371	0.941122794 Hartree
146	RY*(2)C5 s(7.58%)p11.19(84.80%)d1.01(7.62%)	0.005836031	1.289267772 Hartree
147	RY*(3)C5 s(25.62%)p2.65(67.98%)d0.25(6.40%)	0.004034994	1.567248316 Hartree
148	RY*(4)C5 s(0.00%)p1.00(31.47%)d2.18(68.53%)	0.000916447	1.544358708 Hartree
149	RY*(5)C5 s(4.13%)p2.19(9.07%)d20.99(86.79%)	0.000831741	2.491234921 Hartree
150	RY*(6)C5 s(52.69%)p0.06(3.38%)d0.83(43.93%)	0.000677547	1.892603465 Hartree
151	RY*(7)C5 s(0.00%)p1.00(28.39%)d2.52(71.61%)	0.000479030	2.021873200 Hartree
152	RY*(8)C5 s(0.00%)p1.00(33.81%)d1.96(66.19%)	0.000317511	1.471129870 Hartree
153	RY*(9)C5 s(38.65%)p0.33(12.87%)d1.25(48.48%)	0.000233920	1.909240225 Hartree
154	RY*(10)C5 s(4.66%)p7.61(35.49%)d12.84(59.85%)	0.000175020	2.949207693 Hartree
155	RY*(11)C5 s(1.72%)p17.14(29.51%)d39.93(68.77%)	0.000141624	2.856982166 Hartree
156	RY*(12)C5 s(0.00%)p1.00(5.65%)d16.69(94.35%)	0.000093077	2.663697146 Hartree
157	RY*(13)C5 s(5.65%)p11.72(66.27%)d4.97(28.08%)	0.000055711	4.128785852 Hartree
158	RY*(14)C5 s(6.22%)p9.59(59.64%)d5.49(34.14%)	0.000063250	3.332840855 Hartree
159	RY*(15)C5 s(2.86%)p25.40(72.68%)d8.55(24.46%)	0.000039433	2.133380667 Hartree
160	RY*(16)C5 s(1.59%)p55.42(88.08%)d6.50(10.34%)	0.000031668	1.041321729 Hartree
161	RY*(17)C5 s(9.77%)p1.83(17.91%)d7.40(72.33%)	0.000022347	2.854974712 Hartree
162	RY*(18)C5 s(0.00%)p1.00(9.20%)d9.87(90.80%)	0.000000000	1.986238763 Hartree
163	RY*(19)C5 s(0.00%)p1.00(95.60%)d0.05(4.40%)	0.000000000	0.355769695 Hartree
164	RY*(20)C5 s(1.09%)p2.82(3.08%)d87.71(95.82%)	0.000003395	3.538290635 Hartree
165	RY*(21)C5 s(0.00%)p1.00(95.89%)d0.04(4.11%)	0.000000000	2.864108147 Hartree
166	RY*(22)C5 s(90.98%)p0.05(4.86%)d0.05(4.16%)	0.000003355	18.414604360 Hartree
167	RY*(1)C6 s(0.24%)p99.99(91.70%)d33.80(8.06%)	0.006900371	1.303481452 Hartree
168	RY*(2)C6 s(0.26%)p99.99(94.98%)d18.16(4.76%)	0.002986328	1.042732553 Hartree
169	RY*(3)C6 s(0.00%)p1.00(85.64%)d0.17(14.36%)	0.000778074	0.481992663 Hartree
170	RY*(4)C6 s(66.15%)p0.30(19.66%)d0.21(14.19%)	0.000759841	1.651517087 Hartree
171	RY*(5)C6 s(3.43%)p8.80(30.24%)d19.31(66.33%)	0.000569551	1.668226409 Hartree
172	RY*(6)C6 s(0.00%)p1.00(4.40%)d21.74(95.60%)	0.000338128	2.615760933 Hartree
173	RY*(7)C6 s(4.51%)p10.41(46.99%)d10.75(48.50%)	0.000272373	3.089682083 Hartree
174	RY*(8)C6 s(4.06%)p17.68(71.74%)d5.97(24.20%)	0.000145096	0.940044355 Hartree
175	RY*(9)C6 s(17.46%)p1.98(34.55%)d2.75(47.99%)	0.000108677	2.606773924 Hartree
176	RY*(10)C6 s(0.00%)p1.00(26.08%)d2.83(73.92%)	0.000062055	0.978598963 Hartree
177	RY*(11)C6 s(13.62%)p1.63(22.26%)d4.71(64.12%)	0.000044277	1.850923928 Hartree
178	RY*(12)C6 s(9.60%)p4.77(45.75%)d4.65(44.65%)	0.000039143	4.690182343 Hartree
179	RY*(13)C6 s(0.00%)p1.00(7.36%)d12.58(92.64%)	0.000016744	1.629665956 Hartree
180	RY*(14)C6 s(39.74%)p0.37(14.54%)d1.15(45.73%)	0.000019311	2.950219170 Hartree
181	RY*(15)C6 s(11.64%)p5.62(65.41%)d1.97(22.95%)	0.000009783	4.189287622 Hartree
182	RY*(16)C6 s(0.00%)p1.00(75.11%)d0.33(24.89%)	0.000000000	0.635880070 Hartree
183	RY*(17)C6 s(0.00%)p1.00(96.93%)d0.03(3.07%)	0.000000000	2.795160583 Hartree
184	RY*(18)C6 s(72.82%)p0.20(14.36%)d0.18(12.82%)	0.000004801	15.938997762 Hartree
185	RY*(19)C6 s(49.62%)p0.52(25.76%)d0.50(24.62%)	0.000005674	1.676527364 Hartree
186	RY*(20)C6 s(1.96%)p2.47(4.85%)d47.52(93.19%)	0.000002472	3.543975824 Hartree
187	RY*(21)C6 s(0.00%)p1.00(4.53%)d21.08(95.47%)	0.000000000	3.233822850 Hartree
188	RY*(22)C6 s(5.01%)p3.46(17.36%)d15.49(77.62%)	0.000006216	2.974307128 Hartree
189	RY*(1)H7 s(99.63%)p0.00(0.37%)	0.000989373	1.517402540 Hartree
190	RY*(2)H7 s(90.02%)p0.11(9.98%)	0.000187625	1.815454909 Hartree
191	RY*(3)H7 s(0.00%)p1.00(100.00%)	0.000186170	1.953905344 Hartree
192	RY*(4)H7 s(9.62%)p9.39(90.38%)	0.000052668	2.592982360 Hartree
193	RY*(5)H7 s(0.76%)p99.99(99.24%)	0.000035715	2.635053537 Hartree
194	RY*(1)N8 s(5.85%)p15.31(89.52%)d0.79(4.63%)	0.007585189	0.851953110 Hartree
195	RY*(2)N8 s(1.38%)p66.51(91.70%)d5.02(6.92%)	0.001408345	1.179786032 Hartree
196	RY*(3)N8 s(49.45%)p0.39(19.49%)d0.63(31.07%)	0.000600543	1.947254620 Hartree
197	RY*(4)N8 s(0.00%)p1.00(73.11%)d0.37(26.89%)	0.000446820	1.171365998 Hartree
198	RY*(5)N8 s(6.69%)p5.75(38.47%)d8.19(54.83%)	0.000346493	2.404550395 Hartree
199	RY*(6)N8 s(0.00%)p1.00(27.17%)d2.68(72.83%)	0.000274433	2.482503522 Hartree
200	RY*(7)N8 s(15.32%)p0.72(10.98%)d4.81(73.70%)	0.000162632	1.466797120 Hartree
201	RY*(8)N8 s(4.35%)p12.79(55.59%)d9.21(40.06%)	0.000138521	3.311002770 Hartree
202	RY*(9)N8 s(0.00%)p1.00(7.56%)d12.23(92.44%)	0.000050346	2.303238964 Hartree
203	RY*(10)N8 s(4.27%)p13.99(59.71%)d8.44(36.03%)	0.000053952	2.072982440 Hartree
204	RY*(11)N8 s(14.61%)p1.74(25.37%)d4.11(60.02%)	0.000034074	1.956952400 Hartree
205	RY*(12)N8 s(15.91%)p3.68(58.54%)d1.61(25.55%)	0.000007583	2.524302972 Hartree
206	RY*(13)N8 s(0.00%)p1.00(5.39%)d17.56(94.61%)	0.000013133	2.253870929 Hartree
207	RY*(14)N8 s(4.30%)p21.46(92.40%)d0.77(3.30%)	0.000015737	4.191082464 Hartree
208	RY*(15)N8 s(75.26%)p0.21(15.47%)d0.12(9.27%)	0.000009819	1.016187065 Hartree
209	RY*(16)N8 s(0.00%)p1.00(98.29%)d0.02(1.71%)	0.000000000	3.799186339 Hartree
210	RY*(17)N8 s(99.50%)p0.00(0.37%)d0.00(0.14%)	0.000000118	35.136166875 Hartree
211	RY*(18)N8 s(2.13%)p16.75(35.74%)d29.12(62.13%)	0.000007607	3.977044879 Hartree
212	RY*(19)N8 s(0.00%)p1.00(87.44%)d0.14(12.56%)	0.000000000	0.815493386 Hartree
213	RY*(20)N8 s(0.27%)p6.06(1.66%)d99.99(98.07%)	0.000000867	4.723157537 Hartree
214	RY*(21)N8 s(0.00%)p1.00(1.39%)d70.85(98.61%)	0.000000000	4.850247406 Hartree
215	RY*(22)N8 s(0.73%)p8.00(5.87%)d99.99(93.40%)	0.000002161	4.705566771 Hartree
216	RY*(1)C9 s(6.91%)p12.50(86.41%)d0.97(6.67%)	0.005960436	1.224500937 Hartree
217	RY*(2)C9 s(0.08%)p99.99(94.27%)d72.13(5.66%)	0.004712415	1.258033113 Hartree
218	RY*(3)C9 s(0.00%)p1.00(74.55%)d0.34(25.45%)	0.001290528	0.757426497 Hartree
219	RY*(4)C9 s(30.92%)p0.61(18.94%)d1.62(50.14%)	0.000856753	1.361888255 Hartree
220	RY*(5)C9 s(23.23%)p1.97(45.72%)d1.34(31.05%)	0.000409936	1.782709124 Hartree
221	RY*(6)C9 s(0.00%)p1.00(8.49%)d10.78(91.51%)	0.000389991	2.233755355 Hartree
222	RY*(7)C9 s(26.88%)p0.68(18.40%)d2.04(54.72%)	0.000185591	2.765141312 Hartree
223	RY*(8)C9 s(4.73%)p6.54(30.94%)d13.60(64.33%)	0.000099658	1.941474739 Hartree
224	RY*(9)C9 s(19.30%)p1.16(22.35%)d3.02(58.34%)	0.000072786	2.134126245 Hartree
225	RY*(10)C9 s(0.00%)p1.00(20.77%)d3.82(79.23%)	0.000067224	0.952874720 Hartree
226	RY*(11)C9 s(6.00%)p9.30(55.83%)d6.36(38.17%)	0.000038086	3.207597006 Hartree
227	RY*(12)C9 s(0.81%)p80.97(65.70%)d41.26(33.48%)	0.000012048	1.848140586 Hartree
228	RY*(13)C9 s(10.58%)p2.49(26.35%)d5.96(63.07%)	0.000013977	2.308539569 Hartree
229	RY*(14)C9 s(0.00%)p1.00(3.29%)d29.38(96.71%)	0.000000144	2.130716735 Hartree
230	RY*(15)C9 s(0.00%)p1.00(4.11%)d23.31(95.89%)	0.000000042	3.118082292 Hartree
231	RY*(16)C9 s(60.27%)p0.11(6.91%)d0.54(32.82%)	0.000007645	2.333849408 Hartree
232	RY*(17)C9 s(8.89%)p1.97(17.53%)d8.28(73.58%)	0.000000978	2.932737715 Hartree
233	RY*(18)C9 s(0.00%)p1.00(94.81%)d0.05(5.19%)	0.000003106	0.283428414 Hartree
234	RY*(19)C9 s(0.00%)p1.00(94.05%)d0.06(5.95%)	0.000000012	2.694931909 Hartree
235	RY*(20)C9 s(0.82%)p92.65(75.71%)d28.72(23.47%)	0.000000642	2.385296618 Hartree
236	RY*(21)C9 s(97.89%)p0.01(0.69%)d0.01(1.42%)	0.000001338	19.221763107 Hartree
237	RY*(22)C9 s(2.73%)p12.62(34.51%)d22.96(62.76%)	0.000009494	2.118332221 Hartree
238	RY*(1)C10 s(6.91%)p12.50(86.41%)d0.97(6.67%)	0.005960436	1.224500937 Hartree
239	RY*(2)C10 s(0.08%)p99.99(94.27%)d72.13(5.66%)	0.004712415	1.258033113 Hartree
240	RY*(3)C10 s(0.00%)p1.00(74.55%)d0.34(25.45%)	0.001290528	0.757426497 Hartree
241	RY*(4)C10 s(30.92%)p0.61(18.94%)d1.62(50.14%)	0.000856753	1.361888255 Hartree
242	RY*(5)C10 s(23.23%)p1.97(45.72%)d1.34(31.05%)	0.000409936	1.782709124 Hartree
243	RY*(6)C10 s(0.00%)p1.00(8.49%)d10.78(91.51%)	0.000389991	2.233755355 Hartree
244	RY*(7)C10 s(26.88%)p0.68(18.40%)d2.04(54.72%)	0.000185591	2.765141319 Hartree
245	RY*(8)C10 s(4.73%)p6.54(30.94%)d13.60(64.33%)	0.000099658	1.941474737 Hartree
246	RY*(9)C10 s(19.30%)p1.16(22.35%)d3.02(58.34%)	0.000072786	2.134126226 Hartree
247	RY*(10)C10 s(0.00%)p1.00(20.77%)d3.82(79.23%)	0.000067224	0.952874720 Hartree
248	RY*(11)C10 s(6.00%)p9.30(55.83%)d6.36(38.17%)	0.000038086	3.207597063 Hartree
249	RY*(12)C10 s(0.81%)p80.97(65.70%)d41.26(33.48%)	0.000012048	1.848140551 Hartree
250	RY*(13)C10 s(10.58%)p2.49(26.35%)d5.96(63.07%)	0.000013977	2.308539450 Hartree
251	RY*(14)C10 s(0.00%)p1.00(3.29%)d29.38(96.71%)	0.000000144	2.130716735 Hartree
252	RY*(15)C10 s(0.00%)p1.00(4.11%)d23.31(95.89%)	0.000000042	3.118082292 Hartree
253	RY*(16)C10 s(60.27%)p0.11(6.91%)d0.54(32.82%)	0.000007645	2.333849461 Hartree
254	RY*(17)C10 s(8.89%)p1.97(17.53%)d8.28(73.58%)	0.000000978	2.932737763 Hartree
255	RY*(18)C10 s(0.00%)p1.00(94.81%)d0.05(5.19%)	0.000003106	0.283428414 Hartree
256	RY*(19)C10 s(0.00%)p1.00(94.05%)d0.06(5.95%)	0.000000012	2.694931909 Hartree
257	RY*(20)C10 s(0.82%)p92.65(75.71%)d28.72(23.47%)	0.000000642	2.385296619 Hartree
258	RY*(21)C10 s(97.89%)p0.01(0.69%)d0.01(1.42%)	0.000001338	19.221763110 Hartree
259	RY*(22)C10 s(2.73%)p12.62(34.51%)d22.96(62.76%)	0.000009494	2.118332225 Hartree
260	RY*(1)N11 s(5.85%)p15.31(89.52%)d0.79(4.63%)	0.007585189	0.851953110 Hartree
261	RY*(2)N11 s(1.38%)p66.51(91.70%)d5.02(6.92%)	0.001408345	1.179786032 Hartree
262	RY*(3)N11 s(49.45%)p0.39(19.49%)d0.63(31.07%)	0.000600543	1.947254620 Hartree
263	RY*(4)N11 s(0.00%)p1.00(73.11%)d0.37(26.89%)	0.000446820	1.171365998 Hartree
264	RY*(5)N11 s(6.69%)p5.75(38.47%)d8.19(54.83%)	0.000346493	2.404550397 Hartree
265	RY*(6)N11 s(0.00%)p1.00(27.17%)d2.68(72.83%)	0.000274433	2.482503522 Hartree
266	RY*(7)N11 s(15.32%)p0.72(10.98%)d4.81(73.70%)	0.000162632	1.466797113 Hartree
267	RY*(8)N11 s(4.35%)p12.79(55.59%)d9.21(40.06%)	0.000138521	3.311002773 Hartree
268	RY*(9)N11 s(0.00%)p1.00(7.56%)d12.23(92.44%)	0.000050346	2.303238964 Hartree
269	RY*(10)N11 s(4.27%)p13.99(59.71%)d8.44(36.03%)	0.000053952	2.072982438 Hartree
270	RY*(11)N11 s(14.61%)p1.74(25.37%)d4.11(60.02%)	0.000034074	1.956952390 Hartree
271	RY*(12)N11 s(15.91%)p3.68(58.54%)d1.61(25.55%)	0.000007583	2.524302986 Hartree
272	RY*(13)N11 s(0.00%)p1.00(5.39%)d17.56(94.61%)	0.000013133	2.253870929 Hartree
273	RY*(14)N11 s(4.30%)p21.46(92.40%)d0.77(3.30%)	0.000015737	4.191082464 Hartree
274	RY*(15)N11 s(75.26%)p0.21(15.47%)d0.12(9.27%)	0.000009819	1.016187065 Hartree
275	RY*(16)N11 s(0.00%)p1.00(98.29%)d0.02(1.71%)	0.000000000	3.799186338 Hartree
276	RY*(17)N11 s(99.50%)p0.00(0.37%)d0.00(0.14%)	0.000000118	35.136166878 Hartree
277	RY*(18)N11 s(2.13%)p16.75(35.74%)d29.12(62.13%)	0.000007607	3.977044874 Hartree
278	RY*(19)N11 s(0.00%)p1.00(87.44%)d0.14(12.56%)	0.000000000	0.815493387 Hartree
279	RY*(20)N11 s(0.27%)p6.06(1.66%)d99.99(98.07%)	0.000000867	4.723157538 Hartree
280	RY*(21)N11 s(0.00%)p1.00(1.39%)d70.85(98.61%)	0.000000000	4.850247406 Hartree
281	RY*(22)N11 s(0.73%)p8.00(5.87%)d99.99(93.40%)	0.000002161	4.705566771 Hartree
282	RY*(1)H12 s(99.92%)p0.00(0.08%)	0.000629808	0.924806920 Hartree
283	RY*(2)H12 s(90.53%)p0.10(9.47%)	0.000149743	2.222523026 Hartree
284	RY*(3)H12 s(0.00%)p1.00(100.00%)	0.000142782	1.888535291 Hartree
285	RY*(4)H12 s(9.26%)p9.80(90.74%)	0.000063034	2.633823535 Hartree
286	RY*(5)H12 s(0.33%)p99.99(99.67%)	0.000019001	2.652809005 Hartree
287	RY*(1)H13 s(99.92%)p0.00(0.08%)	0.000629808	0.924806920 Hartree
288	RY*(2)H13 s(90.53%)p0.10(9.47%)	0.000149743	2.222523026 Hartree
289	RY*(3)H13 s(0.00%)p1.00(100.00%)	0.000142782	1.888535291 Hartree
290	RY*(4)H13 s(9.26%)p9.80(90.74%)	0.000063034	2.633823535 Hartree
291	RY*(5)H13 s(0.33%)p99.99(99.67%)	0.000019001	2.652809005 Hartree
292	RY*(1)H14 s(99.63%)p0.00(0.37%)	0.000989373	1.517402540 Hartree
293	RY*(2)H14 s(90.02%)p0.11(9.98%)	0.000187625	1.815454909 Hartree
294	RY*(3)H14 s(0.00%)p1.00(100.00%)	0.000186170	1.953905344 Hartree
295	RY*(4)H14 s(9.62%)p9.39(90.38%)	0.000052668	2.592982360 Hartree
296	RY*(5)H14 s(0.76%)p99.99(99.24%)	0.000035715	2.635053537 Hartree
297	RY*(1)H15 s(97.93%)p0.02(2.07%)	0.000468869	1.187793224 Hartree
298	RY*(2)H15 s(0.00%)p1.00(100.00%)	0.000188040	1.910817397 Hartree
299	RY*(3)H15 s(94.12%)p0.06(5.88%)	0.000164504	2.119902121 Hartree
300	RY*(4)H15 s(1.09%)p91.00(98.91%)	0.000050567	2.572889775 Hartree
301	RY*(5)H15 s(6.91%)p13.47(93.09%)	0.000035587	2.628107781 Hartree
302	RY*(1)H16 s(97.93%)p0.02(2.07%)	0.000468869	1.187793224 Hartree
303	RY*(2)H16 s(0.00%)p1.00(100.00%)	0.000188040	1.910817397 Hartree
304	RY*(3)H16 s(94.12%)p0.06(5.88%)	0.000164504	2.119902122 Hartree
305	RY*(4)H16 s(1.09%)p91.00(98.91%)	0.000050567	2.572889775 Hartree
306	RY*(5)H16 s(6.91%)p13.47(93.09%)	0.000035587	2.628107780 Hartree

Natural Bond Orbitals

Display Range		- / 306
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1, 2	1.978433832	-0.697517440 Hartree
2	BD(1)C1-C6	3, 4	1.979241834	-0.725897463 Hartree
3	BD(2)C1-C6	5, 6	1.728176871	-0.271422303 Hartree
4	BD(1)C1-H16	7, 8	1.979240173	-0.524795043 Hartree
5	BD(1)C2-C3	9, 10	1.979241834	-0.725897463 Hartree
6	BD(2)C2-C3	11, 12	1.728176871	-0.271422303 Hartree
7	BD(1)C2-H15	13, 14	1.979240173	-0.524795043 Hartree
8	BD(1)C3-C4	15, 16	1.974525595	-0.699783765 Hartree
9	BD(1)C3-H14	17, 18	1.977733481	-0.524710186 Hartree
10	BD(1)C4-C5	19, 20	1.975021380	-0.702343768 Hartree
11	BD(2)C4-C5	21, 22	1.500714974	-0.266032993 Hartree
12	BD(1)C4-N11	23, 24	1.982342540	-0.823564512 Hartree
13	BD(1)C5-C6	25, 26	1.974525596	-0.699783765 Hartree
14	BD(1)C5-N8	27, 28	1.982342540	-0.823564512 Hartree
15	BD(1)C6-H7	29, 30	1.977733480	-0.524710186 Hartree
16	BD(1)N8-C9	31, 32	1.986977068	-0.869874431 Hartree
17	BD(2)N8-C9	33, 34	1.783419641	-0.330452363 Hartree
18	BD(1)C9-C10	35, 36	1.991152697	-0.724245270 Hartree
19	BD(1)C9-H13	37, 38	1.981051038	-0.540344831 Hartree
20	BD(1)C10-N11	39, 40	1.986977068	-0.869874431 Hartree
21	BD(2)C10-N11	41, 42	1.783419641	-0.330452363 Hartree
22	BD(1)C10-H12	43, 44	1.981051038	-0.540344831 Hartree
23	CR(1)C1	45	1.999158380	-10.045597414 Hartree
24	CR(1)C2	46	1.999158380	-10.045597414 Hartree
25	CR(1)C3	47	1.999071171	-10.040460079 Hartree
26	CR(1)C4	48	1.998931925	-10.085866824 Hartree
27	CR(1)C5	49	1.998931925	-10.085866824 Hartree
28	CR(1)C6	50	1.999071171	-10.040460079 Hartree
29	CR(1)N8	51	1.999391767	-14.145519048 Hartree
30	CR(1)C9	52	1.999252214	-10.091797499 Hartree
31	CR(1)C10	53	1.999252214	-10.091797499 Hartree
32	CR(1)N11	54	1.999391767	-14.145519048 Hartree
33	LP(1)N8	55	1.924574368	-0.371702198 Hartree
34	LP(1)N11	56	1.924574368	-0.371702198 Hartree
35	RY*(1)C1	57	0.006195139	1.248172355 Hartree
36	RY*(2)C1	58	0.002226436	1.300926987 Hartree
37	RY*(3)C1	59	0.000773768	0.751409667 Hartree
38	RY*(4)C1	60	0.000604741	1.444122030 Hartree
39	RY*(5)C1	61	0.000488063	2.145348487 Hartree
40	RY*(6)C1	62	0.000287382	2.725144679 Hartree
41	RY*(7)C1	63	0.000156462	2.536900924 Hartree
42	RY*(8)C1	64	0.000115634	1.947666491 Hartree
43	RY*(9)C1	65	0.000108146	1.963327563 Hartree
44	RY*(10)C1	66	0.000056786	1.837549079 Hartree
45	RY*(11)C1	67	0.000033027	3.459361040 Hartree
46	RY*(12)C1	68	0.000026009	2.604319184 Hartree
47	RY*(13)C1	69	0.000018391	2.907116244 Hartree
48	RY*(14)C1	70	0.000000913	2.780133306 Hartree
49	RY*(15)C1	71	0.000009845	1.789657442 Hartree
50	RY*(16)C1	72	0.000006602	2.674794941 Hartree
51	RY*(17)C1	73	0.000010198	3.155509079 Hartree
52	RY*(18)C1	74	0.000000473	18.097378563 Hartree
53	RY*(19)C1	75	0.000001410	1.601199867 Hartree
54	RY*(20)C1	76	0.000000674	3.433244537 Hartree
55	RY*(21)C1	77	0.000000652	0.368467228 Hartree
56	RY*(22)C1	78	0.000000248	1.207169615 Hartree
57	RY*(1)C2	79	0.006195139	1.248172355 Hartree
58	RY*(2)C2	80	0.002226436	1.300926987 Hartree
59	RY*(3)C2	81	0.000773768	0.751409667 Hartree
60	RY*(4)C2	82	0.000604741	1.444122013 Hartree
61	RY*(5)C2	83	0.000488063	2.145348483 Hartree
62	RY*(6)C2	84	0.000287382	2.725144679 Hartree
63	RY*(7)C2	85	0.000156462	2.536900997 Hartree
64	RY*(8)C2	86	0.000115634	1.947665912 Hartree
65	RY*(9)C2	87	0.000108145	1.963327810 Hartree
66	RY*(10)C2	88	0.000056786	1.837549125 Hartree
67	RY*(11)C2	89	0.000033027	3.459361085 Hartree
68	RY*(12)C2	90	0.000026009	2.604319166 Hartree
69	RY*(13)C2	91	0.000018391	2.907115865 Hartree
70	RY*(14)C2	92	0.000000913	2.780133306 Hartree
71	RY*(15)C2	93	0.000009845	1.789657442 Hartree
72	RY*(16)C2	94	0.000006602	2.674794941 Hartree
73	RY*(17)C2	95	0.000010198	3.155509187 Hartree
74	RY*(18)C2	96	0.000000473	18.097379185 Hartree
75	RY*(19)C2	97	0.000001410	1.601199759 Hartree
76	RY*(20)C2	98	0.000000674	3.433244500 Hartree
77	RY*(21)C2	99	0.000000652	0.368467228 Hartree
78	RY*(22)C2	100	0.000000248	1.207169615 Hartree
79	RY*(1)C3	101	0.006900371	1.303481452 Hartree
80	RY*(2)C3	102	0.002986328	1.042732553 Hartree
81	RY*(3)C3	103	0.000778074	0.481992663 Hartree
82	RY*(4)C3	104	0.000759841	1.651517071 Hartree
83	RY*(5)C3	105	0.000569551	1.668226416 Hartree
84	RY*(6)C3	106	0.000338128	2.615760933 Hartree
85	RY*(7)C3	107	0.000272373	3.089682028 Hartree
86	RY*(8)C3	108	0.000145096	0.940044357 Hartree
87	RY*(9)C3	109	0.000108677	2.606773968 Hartree
88	RY*(10)C3	110	0.000062055	0.978598963 Hartree
89	RY*(11)C3	111	0.000044277	1.850923614 Hartree
90	RY*(12)C3	112	0.000039143	4.690182131 Hartree
91	RY*(13)C3	113	0.000016744	1.629665956 Hartree
92	RY*(14)C3	114	0.000019311	2.950190301 Hartree
93	RY*(15)C3	115	0.000009783	4.189287552 Hartree
94	RY*(16)C3	116	0.000000000	0.635880070 Hartree
95	RY*(17)C3	117	0.000000000	2.795160583 Hartree
96	RY*(18)C3	118	0.000004801	15.939012636 Hartree
97	RY*(19)C3	119	0.000005674	1.676544738 Hartree
98	RY*(20)C3	120	0.000002472	3.543974324 Hartree
99	RY*(21)C3	121	0.000000000	3.233822850 Hartree
100	RY*(22)C3	122	0.000006216	2.974305866 Hartree
101	RY*(1)C4	123	0.008559371	0.941122794 Hartree
102	RY*(2)C4	124	0.005836031	1.289267772 Hartree
103	RY*(3)C4	125	0.004034994	1.567248315 Hartree
104	RY*(4)C4	126	0.000916447	1.544358708 Hartree
105	RY*(5)C4	127	0.000831741	2.491234913 Hartree
106	RY*(6)C4	128	0.000677547	1.892603465 Hartree
107	RY*(7)C4	129	0.000479030	2.021873200 Hartree
108	RY*(8)C4	130	0.000317511	1.471129870 Hartree
109	RY*(9)C4	131	0.000233920	1.909240145 Hartree
110	RY*(10)C4	132	0.000175020	2.949207688 Hartree
111	RY*(11)C4	133	0.000141624	2.856981920 Hartree
112	RY*(12)C4	134	0.000093077	2.663697146 Hartree
113	RY*(13)C4	135	0.000055711	4.128786744 Hartree
114	RY*(14)C4	136	0.000063250	3.332838559 Hartree
115	RY*(15)C4	137	0.000039433	2.133381066 Hartree
116	RY*(16)C4	138	0.000031668	1.041322239 Hartree
117	RY*(17)C4	139	0.000022347	2.854975057 Hartree
118	RY*(18)C4	140	0.000000000	1.986238763 Hartree
119	RY*(19)C4	141	0.000000000	0.355769687 Hartree
120	RY*(20)C4	142	0.000003395	3.538290815 Hartree
121	RY*(21)C4	143	0.000000000	2.864108154 Hartree
122	RY*(22)C4	144	0.000003355	18.414604669 Hartree
123	RY*(1)C5	145	0.008559371	0.941122794 Hartree
124	RY*(2)C5	146	0.005836031	1.289267772 Hartree
125	RY*(3)C5	147	0.004034994	1.567248316 Hartree
126	RY*(4)C5	148	0.000916447	1.544358708 Hartree
127	RY*(5)C5	149	0.000831741	2.491234921 Hartree
128	RY*(6)C5	150	0.000677547	1.892603465 Hartree
129	RY*(7)C5	151	0.000479030	2.021873200 Hartree
130	RY*(8)C5	152	0.000317511	1.471129870 Hartree
131	RY*(9)C5	153	0.000233920	1.909240225 Hartree
132	RY*(10)C5	154	0.000175020	2.949207693 Hartree
133	RY*(11)C5	155	0.000141624	2.856982166 Hartree
134	RY*(12)C5	156	0.000093077	2.663697146 Hartree
135	RY*(13)C5	157	0.000055711	4.128785852 Hartree
136	RY*(14)C5	158	0.000063250	3.332840855 Hartree
137	RY*(15)C5	159	0.000039433	2.133380667 Hartree
138	RY*(16)C5	160	0.000031668	1.041321729 Hartree
139	RY*(17)C5	161	0.000022347	2.854974712 Hartree
140	RY*(18)C5	162	0.000000000	1.986238763 Hartree
141	RY*(19)C5	163	0.000000000	0.355769695 Hartree
142	RY*(20)C5	164	0.000003395	3.538290635 Hartree
143	RY*(21)C5	165	0.000000000	2.864108147 Hartree
144	RY*(22)C5	166	0.000003355	18.414604360 Hartree
145	RY*(1)C6	167	0.006900371	1.303481452 Hartree
146	RY*(2)C6	168	0.002986328	1.042732553 Hartree
147	RY*(3)C6	169	0.000778074	0.481992663 Hartree
148	RY*(4)C6	170	0.000759841	1.651517087 Hartree
149	RY*(5)C6	171	0.000569551	1.668226409 Hartree
150	RY*(6)C6	172	0.000338128	2.615760933 Hartree
151	RY*(7)C6	173	0.000272373	3.089682083 Hartree
152	RY*(8)C6	174	0.000145096	0.940044355 Hartree
153	RY*(9)C6	175	0.000108677	2.606773924 Hartree
154	RY*(10)C6	176	0.000062055	0.978598963 Hartree
155	RY*(11)C6	177	0.000044277	1.850923928 Hartree
156	RY*(12)C6	178	0.000039143	4.690182343 Hartree
157	RY*(13)C6	179	0.000016744	1.629665956 Hartree
158	RY*(14)C6	180	0.000019311	2.950219170 Hartree
159	RY*(15)C6	181	0.000009783	4.189287622 Hartree
160	RY*(16)C6	182	0.000000000	0.635880070 Hartree
161	RY*(17)C6	183	0.000000000	2.795160583 Hartree
162	RY*(18)C6	184	0.000004801	15.938997762 Hartree
163	RY*(19)C6	185	0.000005674	1.676527364 Hartree
164	RY*(20)C6	186	0.000002472	3.543975824 Hartree
165	RY*(21)C6	187	0.000000000	3.233822850 Hartree
166	RY*(22)C6	188	0.000006216	2.974307128 Hartree
167	RY*(1)H7	189	0.000989373	1.517402540 Hartree
168	RY*(2)H7	190	0.000187625	1.815454909 Hartree
169	RY*(3)H7	191	0.000186170	1.953905344 Hartree
170	RY*(4)H7	192	0.000052668	2.592982360 Hartree
171	RY*(5)H7	193	0.000035715	2.635053537 Hartree
172	RY*(1)N8	194	0.007585189	0.851953110 Hartree
173	RY*(2)N8	195	0.001408345	1.179786032 Hartree
174	RY*(3)N8	196	0.000600543	1.947254620 Hartree
175	RY*(4)N8	197	0.000446820	1.171365998 Hartree
176	RY*(5)N8	198	0.000346493	2.404550395 Hartree
177	RY*(6)N8	199	0.000274433	2.482503522 Hartree
178	RY*(7)N8	200	0.000162632	1.466797120 Hartree
179	RY*(8)N8	201	0.000138521	3.311002770 Hartree
180	RY*(9)N8	202	0.000050346	2.303238964 Hartree
181	RY*(10)N8	203	0.000053952	2.072982440 Hartree
182	RY*(11)N8	204	0.000034074	1.956952400 Hartree
183	RY*(12)N8	205	0.000007583	2.524302972 Hartree
184	RY*(13)N8	206	0.000013133	2.253870929 Hartree
185	RY*(14)N8	207	0.000015737	4.191082464 Hartree
186	RY*(15)N8	208	0.000009819	1.016187065 Hartree
187	RY*(16)N8	209	0.000000000	3.799186339 Hartree
188	RY*(17)N8	210	0.000000118	35.136166875 Hartree
189	RY*(18)N8	211	0.000007607	3.977044879 Hartree
190	RY*(19)N8	212	0.000000000	0.815493386 Hartree
191	RY*(20)N8	213	0.000000867	4.723157537 Hartree
192	RY*(21)N8	214	0.000000000	4.850247406 Hartree
193	RY*(22)N8	215	0.000002161	4.705566771 Hartree
194	RY*(1)C9	216	0.005960436	1.224500937 Hartree
195	RY*(2)C9	217	0.004712415	1.258033113 Hartree
196	RY*(3)C9	218	0.001290528	0.757426497 Hartree
197	RY*(4)C9	219	0.000856753	1.361888255 Hartree
198	RY*(5)C9	220	0.000409936	1.782709124 Hartree
199	RY*(6)C9	221	0.000389991	2.233755355 Hartree
200	RY*(7)C9	222	0.000185591	2.765141312 Hartree
201	RY*(8)C9	223	0.000099658	1.941474739 Hartree
202	RY*(9)C9	224	0.000072786	2.134126245 Hartree
203	RY*(10)C9	225	0.000067224	0.952874720 Hartree
204	RY*(11)C9	226	0.000038086	3.207597006 Hartree
205	RY*(12)C9	227	0.000012048	1.848140586 Hartree
206	RY*(13)C9	228	0.000013977	2.308539569 Hartree
207	RY*(14)C9	229	0.000000144	2.130716735 Hartree
208	RY*(15)C9	230	0.000000042	3.118082292 Hartree
209	RY*(16)C9	231	0.000007645	2.333849408 Hartree
210	RY*(17)C9	232	0.000000978	2.932737715 Hartree
211	RY*(18)C9	233	0.000003106	0.283428414 Hartree
212	RY*(19)C9	234	0.000000012	2.694931909 Hartree
213	RY*(20)C9	235	0.000000642	2.385296618 Hartree
214	RY*(21)C9	236	0.000001338	19.221763107 Hartree
215	RY*(22)C9	237	0.000009494	2.118332221 Hartree
216	RY*(1)C10	238	0.005960436	1.224500937 Hartree
217	RY*(2)C10	239	0.004712415	1.258033113 Hartree
218	RY*(3)C10	240	0.001290528	0.757426497 Hartree
219	RY*(4)C10	241	0.000856753	1.361888255 Hartree
220	RY*(5)C10	242	0.000409936	1.782709124 Hartree
221	RY*(6)C10	243	0.000389991	2.233755355 Hartree
222	RY*(7)C10	244	0.000185591	2.765141319 Hartree
223	RY*(8)C10	245	0.000099658	1.941474737 Hartree
224	RY*(9)C10	246	0.000072786	2.134126226 Hartree
225	RY*(10)C10	247	0.000067224	0.952874720 Hartree
226	RY*(11)C10	248	0.000038086	3.207597063 Hartree
227	RY*(12)C10	249	0.000012048	1.848140551 Hartree
228	RY*(13)C10	250	0.000013977	2.308539450 Hartree
229	RY*(14)C10	251	0.000000144	2.130716735 Hartree
230	RY*(15)C10	252	0.000000042	3.118082292 Hartree
231	RY*(16)C10	253	0.000007645	2.333849461 Hartree
232	RY*(17)C10	254	0.000000978	2.932737763 Hartree
233	RY*(18)C10	255	0.000003106	0.283428414 Hartree
234	RY*(19)C10	256	0.000000012	2.694931909 Hartree
235	RY*(20)C10	257	0.000000642	2.385296619 Hartree
236	RY*(21)C10	258	0.000001338	19.221763110 Hartree
237	RY*(22)C10	259	0.000009494	2.118332225 Hartree
238	RY*(1)N11	260	0.007585189	0.851953110 Hartree
239	RY*(2)N11	261	0.001408345	1.179786032 Hartree
240	RY*(3)N11	262	0.000600543	1.947254620 Hartree
241	RY*(4)N11	263	0.000446820	1.171365998 Hartree
242	RY*(5)N11	264	0.000346493	2.404550397 Hartree
243	RY*(6)N11	265	0.000274433	2.482503522 Hartree
244	RY*(7)N11	266	0.000162632	1.466797113 Hartree
245	RY*(8)N11	267	0.000138521	3.311002773 Hartree
246	RY*(9)N11	268	0.000050346	2.303238964 Hartree
247	RY*(10)N11	269	0.000053952	2.072982438 Hartree
248	RY*(11)N11	270	0.000034074	1.956952390 Hartree
249	RY*(12)N11	271	0.000007583	2.524302986 Hartree
250	RY*(13)N11	272	0.000013133	2.253870929 Hartree
251	RY*(14)N11	273	0.000015737	4.191082464 Hartree
252	RY*(15)N11	274	0.000009819	1.016187065 Hartree
253	RY*(16)N11	275	0.000000000	3.799186338 Hartree
254	RY*(17)N11	276	0.000000118	35.136166878 Hartree
255	RY*(18)N11	277	0.000007607	3.977044874 Hartree
256	RY*(19)N11	278	0.000000000	0.815493387 Hartree
257	RY*(20)N11	279	0.000000867	4.723157538 Hartree
258	RY*(21)N11	280	0.000000000	4.850247406 Hartree
259	RY*(22)N11	281	0.000002161	4.705566771 Hartree
260	RY*(1)H12	282	0.000629808	0.924806920 Hartree
261	RY*(2)H12	283	0.000149743	2.222523026 Hartree
262	RY*(3)H12	284	0.000142782	1.888535291 Hartree
263	RY*(4)H12	285	0.000063034	2.633823535 Hartree
264	RY*(5)H12	286	0.000019001	2.652809005 Hartree
265	RY*(1)H13	287	0.000629808	0.924806920 Hartree
266	RY*(2)H13	288	0.000149743	2.222523026 Hartree
267	RY*(3)H13	289	0.000142782	1.888535291 Hartree
268	RY*(4)H13	290	0.000063034	2.633823535 Hartree
269	RY*(5)H13	291	0.000019001	2.652809005 Hartree
270	RY*(1)H14	292	0.000989373	1.517402540 Hartree
271	RY*(2)H14	293	0.000187625	1.815454909 Hartree
272	RY*(3)H14	294	0.000186170	1.953905344 Hartree
273	RY*(4)H14	295	0.000052668	2.592982360 Hartree
274	RY*(5)H14	296	0.000035715	2.635053537 Hartree
275	RY*(1)H15	297	0.000468869	1.187793224 Hartree
276	RY*(2)H15	298	0.000188040	1.910817397 Hartree
277	RY*(3)H15	299	0.000164504	2.119902121 Hartree
278	RY*(4)H15	300	0.000050567	2.572889775 Hartree
279	RY*(5)H15	301	0.000035587	2.628107781 Hartree
280	RY*(1)H16	302	0.000468869	1.187793224 Hartree
281	RY*(2)H16	303	0.000188040	1.910817397 Hartree
282	RY*(3)H16	304	0.000164504	2.119902122 Hartree
283	RY*(4)H16	305	0.000050567	2.572889775 Hartree
284	RY*(5)H16	306	0.000035587	2.628107780 Hartree
285	BD*(1)C1-C2		0.016715776	0.528609595 Hartree
286	BD*(1)C1-C6		0.013295120	0.588716114 Hartree
287	BD*(2)C1-C6		0.235922375	0.023836021 Hartree
288	BD*(1)C1-H16		0.013245300	0.431948544 Hartree
289	BD*(1)C2-C3		0.013295120	0.588716114 Hartree
290	BD*(2)C2-C3		0.235922375	0.023836021 Hartree
291	BD*(1)C2-H15		0.013245300	0.431948544 Hartree
292	BD*(1)C3-C4		0.024988544	0.525027942 Hartree
293	BD*(1)C3-H14		0.014128523	0.426535191 Hartree
294	BD*(1)C4-C5		0.050705911	0.513339670 Hartree
295	BD*(2)C4-C5		0.444969196	0.006103778 Hartree
296	BD*(1)C4-N11		0.023737348	0.478477406 Hartree
297	BD*(1)C5-C6		0.024988544	0.525027942 Hartree
298	BD*(1)C5-N8		0.023737348	0.478477406 Hartree
299	BD*(1)C6-H7		0.014128523	0.426535190 Hartree
300	BD*(1)N8-C9		0.011776466	0.550330357 Hartree
301	BD*(2)N8-C9		0.272505780	-0.010618744 Hartree
302	BD*(1)C9-C10		0.037925057	0.495259764 Hartree
303	BD*(1)C9-H13		0.024132987	0.401986014 Hartree
304	BD*(1)C10-N11		0.011776466	0.550330357 Hartree
305	BD*(2)C10-N11		0.272505780	-0.010618744 Hartree
306	BD*(1)C10-H12		0.024132987	0.401986014 Hartree

Quote

We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark

WebMO Job Summary

402106: C8H6N2 342 diimine in MeOH, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote