WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₄H₁₂
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-540.688035822 Hartree
Dipole Moment	0.0000 Debye
Server	default (2770079)
CPU time	78.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.5953670	0.08657212451
b	0.2620468	0.00874094037
c	0.2380151	0.00793932915

Molecular Orbitals

Display Range		- / 234
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.20732 Hartree
2	BU	2	-10.20732 Hartree
3	BU	2	-10.19758 Hartree
4	AG	2	-10.19758 Hartree
5	BU	2	-10.19674 Hartree
6	AG	2	-10.19674 Hartree
7	BU	2	-10.19528 Hartree
8	AG	2	-10.19528 Hartree
9	BU	2	-10.19525 Hartree
10	AG	2	-10.19525 Hartree
11	BU	2	-10.19518 Hartree
12	AG	2	-10.19518 Hartree
13	AG	2	-10.19252 Hartree
14	BU	2	-10.19146 Hartree
15	AG	2	-0.84730 Hartree
16	BU	2	-0.83834 Hartree
17	AG	2	-0.79321 Hartree
18	BU	2	-0.74425 Hartree
19	BU	2	-0.73707 Hartree
20	AG	2	-0.73643 Hartree
21	AG	2	-0.70572 Hartree
22	BU	2	-0.62187 Hartree
23	BU	2	-0.60415 Hartree
24	AG	2	-0.60118 Hartree
25	AG	2	-0.58144 Hartree
26	BU	2	-0.54496 Hartree
27	BU	2	-0.51784 Hartree
28	AG	2	-0.50530 Hartree
29	BU	2	-0.46760 Hartree
30	AG	2	-0.46080 Hartree
31	AG	2	-0.44940 Hartree
32	BU	2	-0.43294 Hartree
33	BU	2	-0.42595 Hartree
34	AG	2	-0.41926 Hartree
35	BU	2	-0.41267 Hartree
36	AG	2	-0.40746 Hartree
37	AG	2	-0.37614 Hartree
38	AU	2	-0.36786 Hartree
39	BG	2	-0.35595 Hartree
40	BU	2	-0.34911 Hartree
41	BU	2	-0.34571 Hartree
42	AG	2	-0.33678 Hartree
43	AG	2	-0.32879 Hartree
44	AU	2	-0.30417 Hartree
45	BG	2	-0.25419 Hartree
46	BG	2	-0.24559 Hartree
47	AU	2	-0.24544 Hartree
48	AU	2	-0.20724 Hartree
49	BG	0	-0.04301 Hartree
50	BG	0	-0.00584 Hartree
51	AU	0	-0.00524 Hartree
52	AU	0	0.01179 Hartree
53	BG	0	0.06890 Hartree
54	BU	0	0.08804 Hartree
55	AG	0	0.09721 Hartree
56	BU	0	0.09977 Hartree
57	AG	0	0.13195 Hartree
58	AG	0	0.14453 Hartree
59	BU	0	0.15282 Hartree
60	AU	0	0.15409 Hartree
61	BU	0	0.16166 Hartree
62	AG	0	0.16203 Hartree
63	BG	0	0.17089 Hartree
64	AG	0	0.17706 Hartree
65	BU	0	0.17800 Hartree
66	BU	0	0.21189 Hartree
67	AG	0	0.23048 Hartree
68	BU	0	0.25338 Hartree
69	AG	0	0.26700 Hartree
70	BU	0	0.27342 Hartree
71	AG	0	0.28839 Hartree
72	BU	0	0.29208 Hartree
73	AG	0	0.31796 Hartree
74	BU	0	0.32938 Hartree
75	BU	0	0.33267 Hartree
76	AG	0	0.35299 Hartree
77	AG	0	0.38327 Hartree
78	AG	0	0.45147 Hartree
79	BU	0	0.45649 Hartree
80	BU	0	0.49817 Hartree
81	AU	0	0.50958 Hartree
82	BU	0	0.52423 Hartree
83	AG	0	0.52651 Hartree
84	BG	0	0.52894 Hartree
85	AG	0	0.55065 Hartree
86	AU	0	0.55287 Hartree
87	BU	0	0.55292 Hartree
88	AG	0	0.55793 Hartree
89	BU	0	0.56075 Hartree
90	BG	0	0.58420 Hartree
91	AG	0	0.58430 Hartree
92	AG	0	0.58825 Hartree
93	BU	0	0.58931 Hartree
94	AG	0	0.59192 Hartree
95	BU	0	0.59992 Hartree
96	AU	0	0.60257 Hartree
97	BG	0	0.60739 Hartree
98	AG	0	0.61123 Hartree
99	BU	0	0.61232 Hartree
100	AG	0	0.62374 Hartree
101	BU	0	0.62702 Hartree
102	BG	0	0.63178 Hartree
103	AU	0	0.64520 Hartree
104	AU	0	0.66431 Hartree
105	BU	0	0.67408 Hartree
106	BG	0	0.67735 Hartree
107	AU	0	0.72604 Hartree
108	BG	0	0.74120 Hartree
109	BG	0	0.76874 Hartree
110	AU	0	0.78073 Hartree
111	AG	0	0.80611 Hartree
112	BU	0	0.81317 Hartree
113	BU	0	0.82869 Hartree
114	AG	0	0.83679 Hartree
115	BU	0	0.83866 Hartree
116	AG	0	0.84150 Hartree
117	BU	0	0.85600 Hartree
118	AG	0	0.86083 Hartree
119	AG	0	0.88371 Hartree
120	BU	0	0.90442 Hartree
121	AG	0	0.91075 Hartree
122	BU	0	0.92283 Hartree
123	AG	0	0.92304 Hartree
124	BU	0	0.93412 Hartree
125	AG	0	0.95084 Hartree
126	BU	0	0.95231 Hartree
127	AG	0	0.96383 Hartree
128	BU	0	0.99274 Hartree
129	AG	0	1.02243 Hartree
130	AG	0	1.04511 Hartree
131	BU	0	1.04774 Hartree
132	BU	0	1.07365 Hartree
133	AG	0	1.08542 Hartree
134	BU	0	1.11383 Hartree
135	AG	0	1.12846 Hartree
136	BU	0	1.14203 Hartree
137	AG	0	1.17335 Hartree
138	BU	0	1.17442 Hartree
139	BU	0	1.19419 Hartree
140	AG	0	1.22587 Hartree
141	AU	0	1.25619 Hartree
142	BG	0	1.25997 Hartree
143	AG	0	1.29829 Hartree
144	AU	0	1.32871 Hartree
145	BG	0	1.33349 Hartree
146	BU	0	1.33671 Hartree
147	BU	0	1.41395 Hartree
148	AG	0	1.43417 Hartree
149	AU	0	1.43609 Hartree
150	BG	0	1.44025 Hartree
151	AG	0	1.44628 Hartree
152	BU	0	1.45029 Hartree
153	AU	0	1.46851 Hartree
154	BG	0	1.47368 Hartree
155	AU	0	1.48874 Hartree
156	BG	0	1.49017 Hartree
157	AU	0	1.50930 Hartree
158	BG	0	1.50994 Hartree
159	AG	0	1.53495 Hartree
160	AU	0	1.55998 Hartree
161	BU	0	1.60390 Hartree
162	AG	0	1.71825 Hartree
163	BU	0	1.72543 Hartree
164	AG	0	1.76651 Hartree
165	BU	0	1.78607 Hartree
166	AG	0	1.79992 Hartree
167	BU	0	1.80137 Hartree
168	BG	0	1.84315 Hartree
169	AG	0	1.86808 Hartree
170	BU	0	1.86974 Hartree
171	BU	0	1.90982 Hartree
172	AG	0	1.91307 Hartree
173	BU	0	1.96322 Hartree
174	AU	0	1.96415 Hartree
175	AG	0	1.96431 Hartree
176	AG	0	1.97936 Hartree
177	BU	0	2.00194 Hartree
178	AG	0	2.01859 Hartree
179	BU	0	2.02056 Hartree
180	AG	0	2.09932 Hartree
181	BU	0	2.10318 Hartree
182	AG	0	2.11238 Hartree
183	BU	0	2.11927 Hartree
184	BG	0	2.12297 Hartree
185	AU	0	2.12812 Hartree
186	BG	0	2.14843 Hartree
187	AU	0	2.20471 Hartree
188	BU	0	2.22937 Hartree
189	AG	0	2.23273 Hartree
190	BG	0	2.24625 Hartree
191	BG	0	2.27906 Hartree
192	AU	0	2.27909 Hartree
193	AU	0	2.28125 Hartree
194	BG	0	2.29776 Hartree
195	AG	0	2.32318 Hartree
196	AU	0	2.38246 Hartree
197	BU	0	2.43364 Hartree
198	BG	0	2.47731 Hartree
199	AG	0	2.49066 Hartree
200	BU	0	2.55635 Hartree
201	BU	0	2.57378 Hartree
202	AG	0	2.57436 Hartree
203	AG	0	2.59842 Hartree
204	AU	0	2.60136 Hartree
205	BG	0	2.61681 Hartree
206	BU	0	2.67227 Hartree
207	BU	0	2.68491 Hartree
208	AG	0	2.68829 Hartree
209	AG	0	2.71592 Hartree
210	BU	0	2.72182 Hartree
211	AG	0	2.72589 Hartree
212	BU	0	2.73808 Hartree
213	AG	0	2.78427 Hartree
214	BU	0	2.89479 Hartree
215	AG	0	2.92601 Hartree
216	BU	0	2.94479 Hartree
217	BU	0	3.10710 Hartree
218	AG	0	3.13849 Hartree
219	BU	0	3.33296 Hartree
220	AG	0	3.35161 Hartree
221	AG	0	4.04693 Hartree
222	BU	0	4.05184 Hartree
223	AG	0	4.08759 Hartree
224	BU	0	4.09206 Hartree
225	AG	0	4.11002 Hartree
226	BU	0	4.11364 Hartree
227	AG	0	4.18567 Hartree
228	BU	0	4.23724 Hartree
229	AG	0	4.32382 Hartree
230	BU	0	4.32634 Hartree
231	AG	0	4.37214 Hartree
232	BU	0	4.45157 Hartree
233	AG	0	4.66041 Hartree
234	BU	0	4.69944 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.20251
2	C	-0.20251
3	C	-0.05831
4	C	-0.22080
5	C	-0.22674
6	C	-0.24082
7	C	-0.22873
8	C	-0.22402
9	H	0.23625
10	H	0.23811
11	H	0.23759
12	H	0.23829
13	H	0.22820
14	H	0.22349
15	C	-0.05831
16	C	-0.22402
17	C	-0.22873
18	C	-0.24082
19	C	-0.22674
20	C	-0.22080
21	H	0.22820
22	H	0.23829
23	H	0.23759
24	H	0.23811
25	H	0.23625
26	H	0.22349

Natural Atomic Orbitals

Display Range		- / 234
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998895285	-10.041368257 Hartree
2	C1 Val(2S)	0.956635716	-0.160302258 Hartree
3	C1 Ryd(3S)	0.001028390	1.157119184 Hartree
4	C1 Ryd(4S)	0.000037857	4.084420817 Hartree
5	C1 Val(2p)	1.185245085	-0.052599568 Hartree
6	C1 Ryd(3p)	0.004671359	1.029854776 Hartree
7	C1 Val(2p)	1.054315789	-0.035011042 Hartree
8	C1 Ryd(3p)	0.003372398	0.962504149 Hartree
9	C1 Val(2p)	0.994885881	-0.102279410 Hartree
10	C1 Ryd(3p)	0.000406540	0.624993287 Hartree
11	C1 Ryd(3d)	0.000834816	2.443262440 Hartree
12	C1 Ryd(3d)	0.000611501	1.880209569 Hartree
13	C1 Ryd(3d)	0.000462236	1.870258036 Hartree
14	C1 Ryd(3d)	0.000656215	2.410805391 Hartree
15	C1 Ryd(3d)	0.000449882	2.306969140 Hartree
16	C2 Cor(1S)	1.998895285	-10.041368257 Hartree
17	C2 Val(2S)	0.956635716	-0.160302258 Hartree
18	C2 Ryd(3S)	0.001028390	1.157119184 Hartree
19	C2 Ryd(4S)	0.000037857	4.084420817 Hartree
20	C2 Val(2p)	1.185245085	-0.052599568 Hartree
21	C2 Ryd(3p)	0.004671359	1.029854776 Hartree
22	C2 Val(2p)	1.054315789	-0.035011042 Hartree
23	C2 Ryd(3p)	0.003372398	0.962504149 Hartree
24	C2 Val(2p)	0.994885881	-0.102279410 Hartree
25	C2 Ryd(3p)	0.000406540	0.624993287 Hartree
26	C2 Ryd(3d)	0.000834816	2.443262440 Hartree
27	C2 Ryd(3d)	0.000611501	1.880209569 Hartree
28	C2 Ryd(3d)	0.000462236	1.870258036 Hartree
29	C2 Ryd(3d)	0.000656215	2.410805391 Hartree
30	C2 Ryd(3d)	0.000449882	2.306969140 Hartree
31	C3 Cor(1S)	1.999045647	-10.063947115 Hartree
32	C3 Val(2S)	0.902575054	-0.155408375 Hartree
33	C3 Ryd(3S)	0.000520708	1.064301972 Hartree
34	C3 Ryd(4S)	0.000041436	4.209176229 Hartree
35	C3 Val(2p)	1.089735229	-0.049023159 Hartree
36	C3 Ryd(3p)	0.006181681	1.103558669 Hartree
37	C3 Val(2p)	1.054684761	-0.043086720 Hartree
38	C3 Ryd(3p)	0.005199039	1.184239333 Hartree
39	C3 Val(2p)	0.997054725	-0.096193490 Hartree
40	C3 Ryd(3p)	0.000316124	0.695076012 Hartree
41	C3 Ryd(3d)	0.000704264	2.475809523 Hartree
42	C3 Ryd(3d)	0.000544324	1.920351354 Hartree
43	C3 Ryd(3d)	0.000601534	1.874144731 Hartree
44	C3 Ryd(3d)	0.000740069	2.416017173 Hartree
45	C3 Ryd(3d)	0.000364986	2.313007585 Hartree
46	C4 Cor(1S)	1.999072993	-10.051188772 Hartree
47	C4 Val(2S)	0.961268193	-0.173559731 Hartree
48	C4 Ryd(3S)	0.000483915	1.145366470 Hartree
49	C4 Ryd(4S)	0.000040851	4.104761261 Hartree
50	C4 Val(2p)	1.153245251	-0.045745656 Hartree
51	C4 Ryd(3p)	0.004389159	1.034313311 Hartree
52	C4 Val(2p)	1.091854065	-0.045181591 Hartree
53	C4 Ryd(3p)	0.003285586	0.923639917 Hartree
54	C4 Val(2p)	1.004045986	-0.103793410 Hartree
55	C4 Ryd(3p)	0.000402779	0.633672115 Hartree
56	C4 Ryd(3d)	0.000873877	2.369054824 Hartree
57	C4 Ryd(3d)	0.000315603	1.838712532 Hartree
58	C4 Ryd(3d)	0.000440791	1.891150532 Hartree
59	C4 Ryd(3d)	0.000635607	2.425800022 Hartree
60	C4 Ryd(3d)	0.000442574	2.293223555 Hartree
61	C5 Cor(1S)	1.999153780	-10.057409113 Hartree
62	C5 Val(2S)	0.976953318	-0.185113023 Hartree
63	C5 Ryd(3S)	0.000518186	1.209473985 Hartree
64	C5 Ryd(4S)	0.000026584	4.015584864 Hartree
65	C5 Val(2p)	1.158537727	-0.050700604 Hartree
66	C5 Ryd(3p)	0.004932888	1.010725304 Hartree
67	C5 Val(2p)	1.085949040	-0.039402225 Hartree
68	C5 Ryd(3p)	0.004381522	0.796564830 Hartree
69	C5 Val(2p)	0.992968066	-0.102236197 Hartree
70	C5 Ryd(3p)	0.000537886	0.625452460 Hartree
71	C5 Ryd(3d)	0.000845535	2.345717613 Hartree
72	C5 Ryd(3d)	0.000332269	1.823929743 Hartree
73	C5 Ryd(3d)	0.000483330	1.893771377 Hartree
74	C5 Ryd(3d)	0.000682780	2.361528313 Hartree
75	C5 Ryd(3d)	0.000439699	2.262198252 Hartree
76	C6 Cor(1S)	1.999148600	-10.055493448 Hartree
77	C6 Val(2S)	0.978817497	-0.186344073 Hartree
78	C6 Ryd(3S)	0.000465676	1.164004602 Hartree
79	C6 Ryd(4S)	0.000028677	4.048395770 Hartree
80	C6 Val(2p)	1.053733334	-0.037404728 Hartree
81	C6 Ryd(3p)	0.004059935	0.693784354 Hartree
82	C6 Val(2p)	1.191670999	-0.052802468 Hartree
83	C6 Ryd(3p)	0.004862000	1.111505207 Hartree
84	C6 Val(2p)	1.004580371	-0.101788199 Hartree
85	C6 Ryd(3p)	0.000723848	0.626905761 Hartree
86	C6 Ryd(3d)	0.000603935	2.366887445 Hartree
87	C6 Ryd(3d)	0.000495484	1.928029515 Hartree
88	C6 Ryd(3d)	0.000270185	1.791049548 Hartree
89	C6 Ryd(3d)	0.000921983	2.337501599 Hartree
90	C6 Ryd(3d)	0.000438911	2.255622633 Hartree
91	C7 Cor(1S)	1.999154664	-10.056744650 Hartree
92	C7 Val(2S)	0.977883129	-0.185638872 Hartree
93	C7 Ryd(3S)	0.000474305	1.194289099 Hartree
94	C7 Ryd(4S)	0.000028650	4.025037581 Hartree
95	C7 Val(2p)	1.158333927	-0.049986526 Hartree
96	C7 Ryd(3p)	0.004891356	1.010657246 Hartree
97	C7 Val(2p)	1.086753672	-0.039823489 Hartree
98	C7 Ryd(3p)	0.004371071	0.797893195 Hartree
99	C7 Val(2p)	0.993522031	-0.101744256 Hartree
100	C7 Ryd(3p)	0.000554208	0.625563902 Hartree
101	C7 Ryd(3d)	0.000839240	2.343793205 Hartree
102	C7 Ryd(3d)	0.000332820	1.824468358 Hartree
103	C7 Ryd(3d)	0.000464628	1.893644767 Hartree
104	C7 Ryd(3d)	0.000687495	2.360457586 Hartree
105	C7 Ryd(3d)	0.000441106	2.258897568 Hartree
106	C8 Cor(1S)	1.999079747	-10.051640917 Hartree
107	C8 Val(2S)	0.966033409	-0.175967161 Hartree
108	C8 Ryd(3S)	0.000464028	1.206337246 Hartree
109	C8 Ryd(4S)	0.000037054	4.037934059 Hartree
110	C8 Val(2p)	1.153392309	-0.047842417 Hartree
111	C8 Ryd(3p)	0.004593426	1.004748590 Hartree
112	C8 Val(2p)	1.090334127	-0.042892553 Hartree
113	C8 Ryd(3p)	0.003470338	0.853360000 Hartree
114	C8 Val(2p)	1.003339460	-0.102573675 Hartree
115	C8 Ryd(3p)	0.000549850	0.628447782 Hartree
116	C8 Ryd(3d)	0.000862527	2.353376031 Hartree
117	C8 Ryd(3d)	0.000317039	1.838434202 Hartree
118	C8 Ryd(3d)	0.000440501	1.892312601 Hartree
119	C8 Ryd(3d)	0.000667030	2.401638682 Hartree
120	C8 Ryd(3d)	0.000437746	2.289340585 Hartree
121	H9 Val(1S)	0.762826086	0.090145219 Hartree
122	H9 Ryd(2S)	0.000928471	0.575407117 Hartree
123	H10 Val(1S)	0.761109380	0.094267823 Hartree
124	H10 Ryd(2S)	0.000781315	0.565652763 Hartree
125	H11 Val(1S)	0.761638048	0.094593370 Hartree
126	H11 Ryd(2S)	0.000767934	0.567026327 Hartree
127	H12 Val(1S)	0.760929561	0.093776237 Hartree
128	H12 Ryd(2S)	0.000783431	0.564415218 Hartree
129	H13 Val(1S)	0.770906297	0.089061303 Hartree
130	H13 Ryd(2S)	0.000892513	0.667875914 Hartree
131	H14 Val(1S)	0.775430309	0.084500232 Hartree
132	H14 Ryd(2S)	0.001075955	0.700959970 Hartree
133	C15 Cor(1S)	1.999045647	-10.063947115 Hartree
134	C15 Val(2S)	0.902575054	-0.155408375 Hartree
135	C15 Ryd(3S)	0.000520708	1.064301972 Hartree
136	C15 Ryd(4S)	0.000041436	4.209176229 Hartree
137	C15 Val(2p)	1.089735229	-0.049023159 Hartree
138	C15 Ryd(3p)	0.006181681	1.103558669 Hartree
139	C15 Val(2p)	1.054684761	-0.043086720 Hartree
140	C15 Ryd(3p)	0.005199039	1.184239333 Hartree
141	C15 Val(2p)	0.997054725	-0.096193490 Hartree
142	C15 Ryd(3p)	0.000316124	0.695076012 Hartree
143	C15 Ryd(3d)	0.000704264	2.475809523 Hartree
144	C15 Ryd(3d)	0.000544324	1.920351354 Hartree
145	C15 Ryd(3d)	0.000601534	1.874144731 Hartree
146	C15 Ryd(3d)	0.000740069	2.416017173 Hartree
147	C15 Ryd(3d)	0.000364986	2.313007585 Hartree
148	C16 Cor(1S)	1.999079747	-10.051640917 Hartree
149	C16 Val(2S)	0.966033409	-0.175967161 Hartree
150	C16 Ryd(3S)	0.000464028	1.206337246 Hartree
151	C16 Ryd(4S)	0.000037054	4.037934059 Hartree
152	C16 Val(2p)	1.153392309	-0.047842417 Hartree
153	C16 Ryd(3p)	0.004593426	1.004748590 Hartree
154	C16 Val(2p)	1.090334127	-0.042892553 Hartree
155	C16 Ryd(3p)	0.003470338	0.853360000 Hartree
156	C16 Val(2p)	1.003339460	-0.102573675 Hartree
157	C16 Ryd(3p)	0.000549850	0.628447782 Hartree
158	C16 Ryd(3d)	0.000862527	2.353376031 Hartree
159	C16 Ryd(3d)	0.000317039	1.838434202 Hartree
160	C16 Ryd(3d)	0.000440501	1.892312601 Hartree
161	C16 Ryd(3d)	0.000667030	2.401638682 Hartree
162	C16 Ryd(3d)	0.000437746	2.289340585 Hartree
163	C17 Cor(1S)	1.999154664	-10.056744650 Hartree
164	C17 Val(2S)	0.977883129	-0.185638872 Hartree
165	C17 Ryd(3S)	0.000474305	1.194289099 Hartree
166	C17 Ryd(4S)	0.000028650	4.025037581 Hartree
167	C17 Val(2p)	1.158333927	-0.049986526 Hartree
168	C17 Ryd(3p)	0.004891356	1.010657246 Hartree
169	C17 Val(2p)	1.086753672	-0.039823489 Hartree
170	C17 Ryd(3p)	0.004371071	0.797893195 Hartree
171	C17 Val(2p)	0.993522031	-0.101744256 Hartree
172	C17 Ryd(3p)	0.000554208	0.625563902 Hartree
173	C17 Ryd(3d)	0.000839240	2.343793205 Hartree
174	C17 Ryd(3d)	0.000332820	1.824468358 Hartree
175	C17 Ryd(3d)	0.000464628	1.893644767 Hartree
176	C17 Ryd(3d)	0.000687495	2.360457586 Hartree
177	C17 Ryd(3d)	0.000441106	2.258897568 Hartree
178	C18 Cor(1S)	1.999148600	-10.055493448 Hartree
179	C18 Val(2S)	0.978817497	-0.186344073 Hartree
180	C18 Ryd(3S)	0.000465676	1.164004602 Hartree
181	C18 Ryd(4S)	0.000028677	4.048395770 Hartree
182	C18 Val(2p)	1.053733334	-0.037404728 Hartree
183	C18 Ryd(3p)	0.004059935	0.693784354 Hartree
184	C18 Val(2p)	1.191670999	-0.052802468 Hartree
185	C18 Ryd(3p)	0.004862000	1.111505207 Hartree
186	C18 Val(2p)	1.004580371	-0.101788199 Hartree
187	C18 Ryd(3p)	0.000723848	0.626905761 Hartree
188	C18 Ryd(3d)	0.000603935	2.366887445 Hartree
189	C18 Ryd(3d)	0.000495484	1.928029515 Hartree
190	C18 Ryd(3d)	0.000270185	1.791049548 Hartree
191	C18 Ryd(3d)	0.000921983	2.337501599 Hartree
192	C18 Ryd(3d)	0.000438911	2.255622633 Hartree
193	C19 Cor(1S)	1.999153780	-10.057409113 Hartree
194	C19 Val(2S)	0.976953318	-0.185113023 Hartree
195	C19 Ryd(3S)	0.000518186	1.209473985 Hartree
196	C19 Ryd(4S)	0.000026584	4.015584864 Hartree
197	C19 Val(2p)	1.158537727	-0.050700604 Hartree
198	C19 Ryd(3p)	0.004932888	1.010725304 Hartree
199	C19 Val(2p)	1.085949040	-0.039402225 Hartree
200	C19 Ryd(3p)	0.004381522	0.796564830 Hartree
201	C19 Val(2p)	0.992968066	-0.102236197 Hartree
202	C19 Ryd(3p)	0.000537886	0.625452460 Hartree
203	C19 Ryd(3d)	0.000845535	2.345717613 Hartree
204	C19 Ryd(3d)	0.000332269	1.823929743 Hartree
205	C19 Ryd(3d)	0.000483330	1.893771377 Hartree
206	C19 Ryd(3d)	0.000682780	2.361528313 Hartree
207	C19 Ryd(3d)	0.000439699	2.262198252 Hartree
208	C20 Cor(1S)	1.999072993	-10.051188772 Hartree
209	C20 Val(2S)	0.961268193	-0.173559731 Hartree
210	C20 Ryd(3S)	0.000483915	1.145366470 Hartree
211	C20 Ryd(4S)	0.000040851	4.104761261 Hartree
212	C20 Val(2p)	1.153245251	-0.045745656 Hartree
213	C20 Ryd(3p)	0.004389159	1.034313311 Hartree
214	C20 Val(2p)	1.091854065	-0.045181591 Hartree
215	C20 Ryd(3p)	0.003285586	0.923639917 Hartree
216	C20 Val(2p)	1.004045986	-0.103793410 Hartree
217	C20 Ryd(3p)	0.000402779	0.633672115 Hartree
218	C20 Ryd(3d)	0.000873877	2.369054824 Hartree
219	C20 Ryd(3d)	0.000315603	1.838712532 Hartree
220	C20 Ryd(3d)	0.000440791	1.891150532 Hartree
221	C20 Ryd(3d)	0.000635607	2.425800022 Hartree
222	C20 Ryd(3d)	0.000442574	2.293223555 Hartree
223	H21 Val(1S)	0.770906297	0.089061303 Hartree
224	H21 Ryd(2S)	0.000892513	0.667875914 Hartree
225	H22 Val(1S)	0.760929561	0.093776237 Hartree
226	H22 Ryd(2S)	0.000783431	0.564415218 Hartree
227	H23 Val(1S)	0.761638048	0.094593370 Hartree
228	H23 Ryd(2S)	0.000767934	0.567026327 Hartree
229	H24 Val(1S)	0.761109380	0.094267823 Hartree
230	H24 Ryd(2S)	0.000781315	0.565652763 Hartree
231	H25 Val(1S)	0.762826086	0.090145219 Hartree
232	H25 Ryd(2S)	0.000928471	0.575407117 Hartree
233	H26 Val(1S)	0.775430309	0.084500232 Hartree
234	H26 Ryd(2S)	0.001075955	0.700959970 Hartree

Natural Hybrid Orbitals

Display Range		- / 234
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(38.66%)p1.59(61.30%)d0.00(0.04%)	0.996738390	-0.013897835 Hartree
2	BD(1)C2(C1) 2s(38.66%)p1.59(61.30%)d0.00(0.04%)	0.996738390	-0.013897835 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.995518405	-0.101129972 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.995518405	-0.101129972 Hartree
5	BD(1)C1(C15) 1s(30.97%)p2.23(68.99%)d0.00(0.04%)	0.982391145	-0.080464152 Hartree
6	BD(1)C15(C1) 15s(30.46%)p2.28(69.51%)d0.00(0.04%)	1.016511649	-0.098420101 Hartree
7	BD(1)C1(H26) 1s(30.37%)p2.29(69.57%)d0.00(0.06%)	1.220100756	-0.137051820 Hartree
8	BD(1)H26(C1) 26s(100.00%)	0.775427354	0.085533961 Hartree
9	BD(1)C2(C3) 2s(30.97%)p2.23(68.99%)d0.00(0.04%)	0.982391145	-0.080464152 Hartree
10	BD(1)C3(C2) 3s(30.46%)p2.28(69.51%)d0.00(0.04%)	1.016511649	-0.098420101 Hartree
11	BD(1)C2(H14) 2s(30.37%)p2.29(69.57%)d0.00(0.06%)	1.220100756	-0.137051820 Hartree
12	BD(1)H14(C2) 14s(100.00%)	0.775427354	0.085533961 Hartree
13	BD(1)C3(C4) 3s(34.73%)p1.88(65.23%)d0.00(0.04%)	1.014635890	-0.070838323 Hartree
14	BD(1)C4(C3) 4s(34.53%)p1.89(65.42%)d0.00(0.04%)	0.982931276	-0.051125850 Hartree
15	BD(1)C3(C8) 3s(34.78%)p1.87(65.18%)d0.00(0.04%)	1.017473587	-0.071994132 Hartree
16	BD(1)C8(C3) 8s(34.94%)p1.86(65.02%)d0.00(0.04%)	0.979970098	-0.049608196 Hartree
17	BD(2)C3(C8) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.997038462	-0.095663943 Hartree
18	BD(2)C8(C3) 8s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.003619521	-0.102645940 Hartree
19	BD(1)C4(C5) 4s(35.16%)p1.84(64.80%)d0.00(0.04%)	1.003227881	-0.061595447 Hartree
20	BD(1)C5(C4) 5s(34.85%)p1.87(65.11%)d0.00(0.04%)	0.991408844	-0.056755270 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.004271158	-0.103619364 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.993354284	-0.102905778 Hartree
23	BD(1)C4(H13) 4s(30.25%)p2.30(69.69%)d0.00(0.06%)	1.223446425	-0.137064951 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.770904857	0.089786356 Hartree
25	BD(1)C5(C6) 5s(34.89%)p1.86(65.07%)d0.00(0.04%)	0.999746449	-0.062724738 Hartree
26	BD(1)C6(C5) 6s(34.86%)p1.87(65.10%)d0.00(0.04%)	0.997090881	-0.061258585 Hartree
27	BD(1)C5(H12) 5s(30.22%)p2.31(69.72%)d0.00(0.06%)	1.234243982	-0.138514699 Hartree
28	BD(1)H12(C5) 12s(100.00%)	0.760928381	0.094444552 Hartree
29	BD(1)C6(C7) 6s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.997660946	-0.061150429 Hartree
30	BD(1)C7(C6) 7s(34.89%)p1.87(65.07%)d0.00(0.04%)	0.999259760	-0.062056762 Hartree
31	BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.005029113	-0.102605074 Hartree
32	BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.993912605	-0.102434601 Hartree
33	BD(1)C6(H11) 6s(30.23%)p2.31(69.71%)d0.00(0.06%)	1.233446228	-0.136754695 Hartree
34	BD(1)H11(C6) 11s(100.00%)	0.761636936	0.095243423 Hartree
35	BD(1)C7(C8) 7s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.993750433	-0.058599783 Hartree
36	BD(1)C8(C7) 8s(34.87%)p1.87(65.09%)d0.00(0.04%)	1.001159779	-0.062411962 Hartree
37	BD(1)C7(H10) 7s(30.20%)p2.31(69.75%)d0.00(0.06%)	1.233950549	-0.137654608 Hartree
38	BD(1)H10(C7) 10s(100.00%)	0.761108217	0.094932038 Hartree
39	BD(1)C8(H9) 8s(30.15%)p2.31(69.79%)d0.00(0.06%)	1.231989373	-0.138824535 Hartree
40	BD(1)H9(C8) 9s(100.00%)	0.762824155	0.090992198 Hartree
41	BD(1)C15(C16) 15s(34.78%)p1.87(65.18%)d0.00(0.04%)	1.017473587	-0.071994132 Hartree
42	BD(1)C16(C15) 16s(34.94%)p1.86(65.02%)d0.00(0.04%)	0.979970098	-0.049608196 Hartree
43	BD(2)C15(C16) 15s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.997038462	-0.095663943 Hartree
44	BD(2)C16(C15) 16s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.003619521	-0.102645940 Hartree
45	BD(1)C15(C20) 15s(34.73%)p1.88(65.23%)d0.00(0.04%)	1.014635890	-0.070838323 Hartree
46	BD(1)C20(C15) 20s(34.53%)p1.89(65.42%)d0.00(0.04%)	0.982931276	-0.051125850 Hartree
47	BD(1)C16(C17) 16s(34.87%)p1.87(65.09%)d0.00(0.04%)	1.001159779	-0.062411962 Hartree
48	BD(1)C17(C16) 17s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.993750433	-0.058599783 Hartree
49	BD(1)C16(H25) 16s(30.15%)p2.31(69.79%)d0.00(0.06%)	1.231989373	-0.138824535 Hartree
50	BD(1)H25(C16) 25s(100.00%)	0.762824155	0.090992198 Hartree
51	BD(1)C17(C18) 17s(34.89%)p1.87(65.07%)d0.00(0.04%)	0.999259760	-0.062056762 Hartree
52	BD(1)C18(C17) 18s(34.87%)p1.87(65.09%)d0.00(0.04%)	0.997660946	-0.061150429 Hartree
53	BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.993912605	-0.102434601 Hartree
54	BD(2)C18(C17) 18s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.005029113	-0.102605074 Hartree
55	BD(1)C17(H24) 17s(30.20%)p2.31(69.75%)d0.00(0.06%)	1.233950549	-0.137654608 Hartree
56	BD(1)H24(C17) 24s(100.00%)	0.761108217	0.094932038 Hartree
57	BD(1)C18(C19) 18s(34.86%)p1.87(65.10%)d0.00(0.04%)	0.997090881	-0.061258585 Hartree
58	BD(1)C19(C18) 19s(34.89%)p1.86(65.07%)d0.00(0.04%)	0.999746449	-0.062724738 Hartree
59	BD(1)C18(H23) 18s(30.23%)p2.31(69.71%)d0.00(0.06%)	1.233446228	-0.136754695 Hartree
60	BD(1)H23(C18) 23s(100.00%)	0.761636936	0.095243423 Hartree
61	BD(1)C19(C20) 19s(34.85%)p1.87(65.11%)d0.00(0.04%)	0.991408844	-0.056755270 Hartree
62	BD(1)C20(C19) 20s(35.16%)p1.84(64.80%)d0.00(0.04%)	1.003227881	-0.061595447 Hartree
63	BD(2)C19(C20) 19s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.993354284	-0.102905778 Hartree
64	BD(2)C20(C19) 20s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.004271158	-0.103619364 Hartree
65	BD(1)C19(H22) 19s(30.22%)p2.31(69.72%)d0.00(0.06%)	1.234243982	-0.138514699 Hartree
66	BD(1)H22(C19) 22s(100.00%)	0.760928381	0.094444552 Hartree
67	BD(1)C20(H21) 20s(30.25%)p2.30(69.69%)d0.00(0.06%)	1.223446425	-0.137064951 Hartree
68	BD(1)H21(C20) 21s(100.00%)	0.770904857	0.089786356 Hartree
69	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998900054	-10.041659283 Hartree
70	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998900054	-10.041659283 Hartree
71	CR(1)C3 s(100.00%)	1.999044507	-10.064210481 Hartree
72	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999075403	-10.051553190 Hartree
73	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999156365	-10.057727599 Hartree
74	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999151092	-10.055845307 Hartree
75	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999157197	-10.057068024 Hartree
76	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999083104	-10.052028484 Hartree
77	CR(1)C15 s(100.00%)	1.999044507	-10.064210481 Hartree
78	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999083104	-10.052028484 Hartree
79	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999157197	-10.057068024 Hartree
80	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999151092	-10.055845307 Hartree
81	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999156365	-10.057727599 Hartree
82	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999075403	-10.051553190 Hartree
83	RY*(1)C1 s(0.20%)p99.99(94.15%)d28.71(5.65%)	0.004482212	1.199731982 Hartree
84	RY*(2)C1 s(5.51%)p16.45(90.64%)d0.70(3.85%)	0.003071850	0.960178699 Hartree
85	RY*(3)C1 s(0.00%)p1.00(36.26%)d1.76(63.74%)	0.000601986	1.447432267 Hartree
86	RY*(4)C1 s(88.37%)p0.06(5.45%)d0.07(6.18%)	0.000300183	1.247728893 Hartree
87	RY*(5)C1 s(0.00%)p1.00(63.67%)d0.57(36.33%)	0.000236822	1.104775612 Hartree
88	RY*(6)C1 s(47.39%)p0.03(1.40%)d1.08(51.21%)	0.000066223	2.841188929 Hartree
89	RY*(7)C1 s(0.20%)p32.99(6.48%)d99.99(93.32%)	0.000069749	2.266367200 Hartree
90	RY*(8)C1 s(54.42%)p0.03(1.87%)d0.80(43.71%)	0.000009598	3.444012795 Hartree
91	RY*(9)C1 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000008945	1.822103575 Hartree
92	RY*(10)C1 s(3.90%)p0.04(0.16%)d24.59(95.94%)	0.000012633	2.419519366 Hartree
93	RY*(1)C2 s(0.20%)p99.99(94.15%)d28.71(5.65%)	0.004482212	1.199731982 Hartree
94	RY*(2)C2 s(5.51%)p16.45(90.64%)d0.70(3.85%)	0.003071850	0.960178699 Hartree
95	RY*(3)C2 s(0.00%)p1.00(36.26%)d1.76(63.74%)	0.000601986	1.447432267 Hartree
96	RY*(4)C2 s(88.37%)p0.06(5.45%)d0.07(6.18%)	0.000300183	1.247728893 Hartree
97	RY*(5)C2 s(0.00%)p1.00(63.67%)d0.57(36.33%)	0.000236822	1.104775612 Hartree
98	RY*(6)C2 s(47.39%)p0.03(1.40%)d1.08(51.21%)	0.000066223	2.841188929 Hartree
99	RY*(7)C2 s(0.20%)p32.99(6.48%)d99.99(93.32%)	0.000069749	2.266367200 Hartree
100	RY*(8)C2 s(54.42%)p0.03(1.87%)d0.80(43.71%)	0.000009598	3.444012795 Hartree
101	RY*(9)C2 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000008945	1.822103575 Hartree
102	RY*(10)C2 s(3.90%)p0.04(0.16%)d24.59(95.94%)	0.000012633	2.419519366 Hartree
103	RY*(1)C3 s(0.14%)p99.99(96.58%)d22.77(3.28%)	0.006238417	1.190299122 Hartree
104	RY*(2)C3 s(1.84%)p50.24(92.50%)d3.07(5.66%)	0.005270723	1.277364057 Hartree
105	RY*(3)C3 s(0.00%)p1.00(4.69%)d20.31(95.31%)	0.000700358	1.852007431 Hartree
106	RY*(4)C3 s(0.00%)p1.00(16.86%)d4.93(83.14%)	0.000532445	1.692145832 Hartree
107	RY*(5)C3 s(95.16%)p0.03(2.68%)d0.02(2.16%)	0.000373572	1.067755551 Hartree
108	RY*(6)C3 s(0.00%)p1.00(78.48%)d0.27(21.52%)	0.000245441	0.944889289 Hartree
109	RY*(7)C3 s(4.71%)p0.55(2.58%)d19.67(92.70%)	0.000115718	2.409327657 Hartree
110	RY*(8)C3 s(0.39%)p14.18(5.47%)d99.99(94.15%)	0.000068224	2.315868488 Hartree
111	RY*(9)C3 s(61.61%)p0.00(0.24%)d0.62(38.14%)	0.000053133	3.541502549 Hartree
112	RY*(10)C3 s(36.17%)p0.00(0.03%)d1.76(63.80%)	0.000007454	2.957990727 Hartree
113	RY*(1)C4 s(0.12%)p99.99(92.45%)d62.06(7.43%)	0.004187091	1.278193992 Hartree
114	RY*(2)C4 s(0.30%)p99.99(97.31%)d8.07(2.40%)	0.002314342	0.862357076 Hartree
115	RY*(3)C4 s(0.00%)p1.00(4.51%)d21.17(95.49%)	0.000572742	1.871641867 Hartree
116	RY*(4)C4 s(0.00%)p1.00(85.48%)d0.17(14.52%)	0.000352614	0.780680120 Hartree
117	RY*(5)C4 s(97.60%)p0.00(0.47%)d0.02(1.93%)	0.000235033	1.051246418 Hartree
118	RY*(6)C4 s(3.30%)p0.72(2.39%)d28.57(94.31%)	0.000085846	2.396916907 Hartree
119	RY*(7)C4 s(66.18%)p0.00(0.14%)d0.51(33.68%)	0.000038950	3.617279892 Hartree
120	RY*(8)C4 s(1.46%)p4.88(7.14%)d62.39(91.39%)	0.000042103	2.231436767 Hartree
121	RY*(9)C4 s(0.00%)p1.00(10.04%)d8.96(89.96%)	0.000008644	1.711039147 Hartree
122	RY*(10)C4 s(31.09%)p0.01(0.19%)d2.21(68.72%)	0.000007721	2.844391997 Hartree
123	RY*(1)C5 s(0.41%)p99.99(92.67%)d16.93(6.92%)	0.004773874	1.252592780 Hartree
124	RY*(2)C5 s(0.17%)p99.99(98.28%)d8.92(1.54%)	0.002714691	0.714691146 Hartree
125	RY*(3)C5 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000638164	1.927740536 Hartree
126	RY*(4)C5 s(0.00%)p1.00(88.48%)d0.13(11.52%)	0.000326034	0.732787637 Hartree
127	RY*(5)C5 s(95.55%)p0.00(0.13%)d0.05(4.32%)	0.000229710	1.146561698 Hartree
128	RY*(6)C5 s(1.06%)p1.56(1.66%)d91.35(97.27%)	0.000088602	2.320294661 Hartree
129	RY*(7)C5 s(53.11%)p0.01(0.28%)d0.88(46.62%)	0.000040454	3.365192654 Hartree
130	RY*(8)C5 s(6.11%)p1.16(7.07%)d14.21(86.82%)	0.000012483	2.139085359 Hartree
131	RY*(9)C5 s(0.00%)p1.00(11.54%)d7.66(88.46%)	0.000003069	1.683294988 Hartree
132	RY*(10)C5 s(43.62%)p0.00(0.01%)d1.29(56.36%)	0.000005606	3.046472204 Hartree
133	RY*(1)C6 s(0.38%)p99.99(92.30%)d19.52(7.32%)	0.004569584	1.257283226 Hartree
134	RY*(2)C6 s(0.00%)p1.00(98.37%)d0.02(1.63%)	0.002493730	0.714264252 Hartree
135	RY*(3)C6 s(0.00%)p1.00(1.79%)d54.74(98.21%)	0.000584063	1.903679139 Hartree
136	RY*(4)C6 s(0.00%)p1.00(88.42%)d0.13(11.58%)	0.000455912	0.740261106 Hartree
137	RY*(5)C6 s(94.91%)p0.00(0.04%)d0.05(5.05%)	0.000190123	1.080725301 Hartree
138	RY*(6)C6 s(0.02%)p99.99(1.68%)d99.99(98.30%)	0.000091345	2.332807337 Hartree
139	RY*(7)C6 s(56.52%)p0.00(0.10%)d0.77(43.39%)	0.000041840	3.440375126 Hartree
140	RY*(8)C6 s(0.00%)p1.00(9.82%)d9.18(90.18%)	0.000000800	1.702861453 Hartree
141	RY*(9)C6 s(10.62%)p0.67(7.15%)d7.74(82.23%)	0.000010302	2.204242337 Hartree
142	RY*(10)C6 s(37.60%)p0.01(0.46%)d1.65(61.93%)	0.000005475	2.930968328 Hartree
143	RY*(1)C7 s(0.34%)p99.99(92.63%)d20.65(7.03%)	0.004692396	1.253701120 Hartree
144	RY*(2)C7 s(0.07%)p99.99(98.36%)d22.63(1.57%)	0.002695944	0.715476457 Hartree
145	RY*(3)C7 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000623710	1.927003213 Hartree
146	RY*(4)C7 s(0.00%)p1.00(88.15%)d0.13(11.85%)	0.000336439	0.736787172 Hartree
147	RY*(5)C7 s(95.97%)p0.00(0.07%)d0.04(3.96%)	0.000205004	1.103819060 Hartree
148	RY*(6)C7 s(0.17%)p9.49(1.62%)d99.99(98.21%)	0.000088410	2.331811255 Hartree
149	RY*(7)C7 s(55.19%)p0.01(0.32%)d0.81(44.49%)	0.000041393	3.423615121 Hartree
150	RY*(8)C7 s(7.05%)p1.00(7.07%)d12.18(85.88%)	0.000011876	2.141531550 Hartree
151	RY*(9)C7 s(0.00%)p1.00(11.82%)d7.46(88.18%)	0.000000933	1.680576988 Hartree
152	RY*(10)C7 s(41.26%)p0.00(0.02%)d1.42(58.73%)	0.000005652	3.004256558 Hartree
153	RY*(1)C8 s(0.12%)p99.99(92.75%)d60.21(7.13%)	0.004575977	1.272130772 Hartree
154	RY*(2)C8 s(0.06%)p99.99(97.13%)d46.26(2.81%)	0.002251998	0.770856961 Hartree
155	RY*(3)C8 s(0.00%)p1.00(8.91%)d10.23(91.09%)	0.000595501	1.813816291 Hartree
156	RY*(4)C8 s(0.00%)p1.00(84.40%)d0.18(15.60%)	0.000419481	0.802261328 Hartree
157	RY*(5)C8 s(95.53%)p0.00(0.20%)d0.04(4.27%)	0.000195375	1.119449118 Hartree
158	RY*(6)C8 s(1.33%)p1.94(2.57%)d72.52(96.10%)	0.000080901	2.353615079 Hartree
159	RY*(7)C8 s(64.19%)p0.01(0.43%)d0.55(35.38%)	0.000040871	3.486969435 Hartree
160	RY*(8)C8 s(5.36%)p1.30(6.98%)d16.36(87.67%)	0.000016161	2.251933067 Hartree
161	RY*(9)C8 s(0.00%)p1.00(6.73%)d13.87(93.27%)	0.000012348	1.743189231 Hartree
162	RY*(10)C8 s(33.47%)p0.00(0.03%)d1.99(66.50%)	0.000008104	2.876310892 Hartree
163	RY*(1)H9 s(100.00%)	0.000930403	0.574560137 Hartree
164	RY*(1)H10 s(100.00%)	0.000782478	0.564988549 Hartree
165	RY*(1)H11 s(100.00%)	0.000769046	0.566376274 Hartree
166	RY*(1)H12 s(100.00%)	0.000784611	0.563746903 Hartree
167	RY*(1)H13 s(100.00%)	0.000893952	0.667150861 Hartree
168	RY*(1)H14 s(100.00%)	0.001078911	0.699926241 Hartree
169	RY*(1)C15 s(0.14%)p99.99(96.58%)d22.77(3.28%)	0.006238417	1.190299122 Hartree
170	RY*(2)C15 s(1.84%)p50.24(92.50%)d3.07(5.66%)	0.005270723	1.277364057 Hartree
171	RY*(3)C15 s(0.00%)p1.00(4.69%)d20.31(95.31%)	0.000700358	1.852007431 Hartree
172	RY*(4)C15 s(0.00%)p1.00(16.86%)d4.93(83.14%)	0.000532445	1.692145832 Hartree
173	RY*(5)C15 s(95.16%)p0.03(2.68%)d0.02(2.16%)	0.000373572	1.067755551 Hartree
174	RY*(6)C15 s(0.00%)p1.00(78.48%)d0.27(21.52%)	0.000245441	0.944889289 Hartree
175	RY*(7)C15 s(4.71%)p0.55(2.58%)d19.67(92.70%)	0.000115718	2.409327657 Hartree
176	RY*(8)C15 s(0.39%)p14.18(5.47%)d99.99(94.15%)	0.000068224	2.315868488 Hartree
177	RY*(9)C15 s(61.61%)p0.00(0.24%)d0.62(38.14%)	0.000053133	3.541502549 Hartree
178	RY*(10)C15 s(36.17%)p0.00(0.03%)d1.76(63.80%)	0.000007454	2.957990727 Hartree
179	RY*(1)C16 s(0.12%)p99.99(92.75%)d60.21(7.13%)	0.004575977	1.272130772 Hartree
180	RY*(2)C16 s(0.06%)p99.99(97.13%)d46.26(2.81%)	0.002251998	0.770856961 Hartree
181	RY*(3)C16 s(0.00%)p1.00(8.91%)d10.23(91.09%)	0.000595501	1.813816291 Hartree
182	RY*(4)C16 s(0.00%)p1.00(84.40%)d0.18(15.60%)	0.000419481	0.802261328 Hartree
183	RY*(5)C16 s(95.53%)p0.00(0.20%)d0.04(4.27%)	0.000195375	1.119449118 Hartree
184	RY*(6)C16 s(1.33%)p1.94(2.57%)d72.52(96.10%)	0.000080901	2.353615079 Hartree
185	RY*(7)C16 s(64.19%)p0.01(0.43%)d0.55(35.38%)	0.000040871	3.486969436 Hartree
186	RY*(8)C16 s(5.36%)p1.30(6.98%)d16.36(87.67%)	0.000016161	2.251933067 Hartree
187	RY*(9)C16 s(0.00%)p1.00(6.73%)d13.87(93.27%)	0.000012348	1.743189231 Hartree
188	RY*(10)C16 s(33.47%)p0.00(0.03%)d1.99(66.50%)	0.000008104	2.876310890 Hartree
189	RY*(1)C17 s(0.34%)p99.99(92.63%)d20.65(7.03%)	0.004692396	1.253701120 Hartree
190	RY*(2)C17 s(0.07%)p99.99(98.36%)d22.63(1.57%)	0.002695944	0.715476457 Hartree
191	RY*(3)C17 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000623710	1.927003213 Hartree
192	RY*(4)C17 s(0.00%)p1.00(88.15%)d0.13(11.85%)	0.000336439	0.736787172 Hartree
193	RY*(5)C17 s(95.97%)p0.00(0.07%)d0.04(3.96%)	0.000205004	1.103819060 Hartree
194	RY*(6)C17 s(0.17%)p9.49(1.62%)d99.99(98.21%)	0.000088410	2.331811255 Hartree
195	RY*(7)C17 s(55.19%)p0.01(0.32%)d0.81(44.49%)	0.000041393	3.423615121 Hartree
196	RY*(8)C17 s(7.05%)p1.00(7.07%)d12.18(85.88%)	0.000011876	2.141531550 Hartree
197	RY*(9)C17 s(0.00%)p1.00(11.82%)d7.46(88.18%)	0.000000933	1.680576988 Hartree
198	RY*(10)C17 s(41.26%)p0.00(0.02%)d1.42(58.73%)	0.000005652	3.004256558 Hartree
199	RY*(1)C18 s(0.38%)p99.99(92.30%)d19.52(7.32%)	0.004569584	1.257283226 Hartree
200	RY*(2)C18 s(0.00%)p1.00(98.37%)d0.02(1.63%)	0.002493730	0.714264252 Hartree
201	RY*(3)C18 s(0.00%)p1.00(1.79%)d54.74(98.21%)	0.000584063	1.903679139 Hartree
202	RY*(4)C18 s(0.00%)p1.00(88.42%)d0.13(11.58%)	0.000455912	0.740261106 Hartree
203	RY*(5)C18 s(94.91%)p0.00(0.04%)d0.05(5.05%)	0.000190123	1.080725301 Hartree
204	RY*(6)C18 s(0.02%)p99.99(1.68%)d99.99(98.30%)	0.000091345	2.332807337 Hartree
205	RY*(7)C18 s(56.52%)p0.00(0.10%)d0.77(43.39%)	0.000041840	3.440375126 Hartree
206	RY*(8)C18 s(0.00%)p1.00(9.82%)d9.18(90.18%)	0.000000800	1.702861453 Hartree
207	RY*(9)C18 s(10.62%)p0.67(7.15%)d7.74(82.23%)	0.000010302	2.204242338 Hartree
208	RY*(10)C18 s(37.60%)p0.01(0.46%)d1.65(61.93%)	0.000005475	2.930968329 Hartree
209	RY*(1)C19 s(0.41%)p99.99(92.67%)d16.93(6.92%)	0.004773874	1.252592780 Hartree
210	RY*(2)C19 s(0.17%)p99.99(98.28%)d8.92(1.54%)	0.002714691	0.714691146 Hartree
211	RY*(3)C19 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000638164	1.927740536 Hartree
212	RY*(4)C19 s(0.00%)p1.00(88.48%)d0.13(11.52%)	0.000326034	0.732787637 Hartree
213	RY*(5)C19 s(95.55%)p0.00(0.13%)d0.05(4.32%)	0.000229710	1.146561698 Hartree
214	RY*(6)C19 s(1.06%)p1.56(1.66%)d91.35(97.27%)	0.000088602	2.320294661 Hartree
215	RY*(7)C19 s(53.11%)p0.01(0.28%)d0.88(46.62%)	0.000040454	3.365192656 Hartree
216	RY*(8)C19 s(6.11%)p1.16(7.07%)d14.21(86.82%)	0.000012483	2.139085359 Hartree
217	RY*(9)C19 s(0.00%)p1.00(11.54%)d7.66(88.46%)	0.000003069	1.683294988 Hartree
218	RY*(10)C19 s(43.62%)p0.00(0.01%)d1.29(56.36%)	0.000005606	3.046472202 Hartree
219	RY*(1)C20 s(0.12%)p99.99(92.45%)d62.06(7.43%)	0.004187091	1.278193992 Hartree
220	RY*(2)C20 s(0.30%)p99.99(97.31%)d8.07(2.40%)	0.002314342	0.862357076 Hartree
221	RY*(3)C20 s(0.00%)p1.00(4.51%)d21.17(95.49%)	0.000572742	1.871641867 Hartree
222	RY*(4)C20 s(0.00%)p1.00(85.48%)d0.17(14.52%)	0.000352614	0.780680120 Hartree
223	RY*(5)C20 s(97.60%)p0.00(0.47%)d0.02(1.93%)	0.000235033	1.051246418 Hartree
224	RY*(6)C20 s(3.30%)p0.72(2.39%)d28.57(94.31%)	0.000085846	2.396916906 Hartree
225	RY*(7)C20 s(66.18%)p0.00(0.14%)d0.51(33.68%)	0.000038950	3.617279892 Hartree
226	RY*(8)C20 s(1.46%)p4.88(7.14%)d62.39(91.39%)	0.000042103	2.231436767 Hartree
227	RY*(9)C20 s(0.00%)p1.00(10.04%)d8.96(89.96%)	0.000008644	1.711039147 Hartree
228	RY*(10)C20 s(31.09%)p0.01(0.19%)d2.21(68.72%)	0.000007721	2.844391996 Hartree
229	RY*(1)H21 s(100.00%)	0.000893952	0.667150861 Hartree
230	RY*(1)H22 s(100.00%)	0.000784611	0.563746903 Hartree
231	RY*(1)H23 s(100.00%)	0.000769046	0.566376274 Hartree
232	RY*(1)H24 s(100.00%)	0.000782478	0.564988549 Hartree
233	RY*(1)H25 s(100.00%)	0.000930403	0.574560137 Hartree
234	RY*(1)H26 s(100.00%)	0.001078911	0.699926241 Hartree

Natural Bond Orbitals

Display Range		- / 234
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	6187, 6188	1.982517603	-0.749299322 Hartree
2	BD(2)C1-C2	6189, 6190	1.897393473	-0.267630453 Hartree
3	BD(1)C1-C15	6191, 6192	1.974224938	-0.599168738 Hartree
4	BD(1)C1-H26	6193, 6194	1.977539551	-0.521957082 Hartree
5	BD(1)C2-C3	6195, 6196	1.974224938	-0.599168738 Hartree
6	BD(1)C2-H14	6197, 6198	1.977539551	-0.521957082 Hartree
7	BD(1)C3-C4	6199, 6200	1.978016517	-0.672613700 Hartree
8	BD(1)C3-C8	6201, 6202	1.979738953	-0.672735401 Hartree
9	BD(2)C3-C8	6203, 6204	1.636445238	-0.233776458 Hartree
10	BD(1)C4-C5	6205, 6206	1.981564504	-0.668416860 Hartree
11	BD(2)C4-C5	6207, 6208	1.680371446	-0.237093764 Hartree
12	BD(1)C4-H13	6209, 6210	1.980672700	-0.520845471 Hartree
13	BD(1)C5-C6	6211, 6212	1.983302924	-0.669236202 Hartree
14	BD(1)C5-H12	6213, 6214	1.984817782	-0.518159663 Hartree
15	BD(1)C6-C7	6215, 6216	1.983375502	-0.668799877 Hartree
16	BD(2)C6-C7	6217, 6218	1.665635712	-0.235917793 Hartree
17	BD(1)C6-H11	6219, 6220	1.984627353	-0.516897089 Hartree
18	BD(1)C7-C8	6221, 6222	1.982243597	-0.667910372 Hartree
19	BD(1)C7-H10	6223, 6224	1.984763342	-0.517593634 Hartree
20	BD(1)C8-H9	6225, 6226	1.983721148	-0.517555561 Hartree
21	BD(1)C15-C16	6227, 6228	1.979738953	-0.672735401 Hartree
22	BD(2)C15-C16	6229, 6230	1.636445238	-0.233776458 Hartree
23	BD(1)C15-C20	6231, 6232	1.978016517	-0.672613700 Hartree
24	BD(1)C16-C17	6233, 6234	1.982243597	-0.667910372 Hartree
25	BD(1)C16-H25	6235, 6236	1.983721149	-0.517555562 Hartree
26	BD(1)C17-C18	6237, 6238	1.983375501	-0.668799877 Hartree
27	BD(2)C17-C18	6239, 6240	1.665635712	-0.235917793 Hartree
28	BD(1)C17-H24	6241, 6242	1.984763343	-0.517593634 Hartree
29	BD(1)C18-C19	6243, 6244	1.983302924	-0.669236202 Hartree
30	BD(1)C18-H23	6245, 6246	1.984627353	-0.516897089 Hartree
31	BD(1)C19-C20	6247, 6248	1.981564505	-0.668416860 Hartree
32	BD(2)C19-C20	6249, 6250	1.680371446	-0.237093764 Hartree
33	BD(1)C19-H22	6251, 6252	1.984817782	-0.518159663 Hartree
34	BD(1)C20-H21	6253, 6254	1.980672700	-0.520845470 Hartree
35	CR(1)C1	6255	1.998900054	-10.041659283 Hartree
36	CR(1)C2	6256	1.998900054	-10.041659283 Hartree
37	CR(1)C3	6257	1.999044507	-10.064210481 Hartree
38	CR(1)C4	6258	1.999075403	-10.051553190 Hartree
39	CR(1)C5	6259	1.999156365	-10.057727599 Hartree
40	CR(1)C6	6260	1.999151092	-10.055845307 Hartree
41	CR(1)C7	6261	1.999157197	-10.057068024 Hartree
42	CR(1)C8	6262	1.999083104	-10.052028484 Hartree
43	CR(1)C15	6263	1.999044507	-10.064210481 Hartree
44	CR(1)C16	6264	1.999083104	-10.052028484 Hartree
45	CR(1)C17	6265	1.999157197	-10.057068024 Hartree
46	CR(1)C18	6266	1.999151092	-10.055845307 Hartree
47	CR(1)C19	6267	1.999156365	-10.057727599 Hartree
48	CR(1)C20	6268	1.999075403	-10.051553190 Hartree
49	RY*(1)C1	6269	0.004482212	1.199731982 Hartree
50	RY*(2)C1	6270	0.003071850	0.960178699 Hartree
51	RY*(3)C1	6271	0.000601986	1.447432267 Hartree
52	RY*(4)C1	6272	0.000300183	1.247728893 Hartree
53	RY*(5)C1	6273	0.000236822	1.104775612 Hartree
54	RY*(6)C1	6274	0.000066223	2.841188929 Hartree
55	RY*(7)C1	6275	0.000069749	2.266367200 Hartree
56	RY*(8)C1	6276	0.000009598	3.444012795 Hartree
57	RY*(9)C1	6277	0.000008945	1.822103575 Hartree
58	RY*(10)C1	6278	0.000012633	2.419519366 Hartree
59	RY*(1)C2	6279	0.004482212	1.199731982 Hartree
60	RY*(2)C2	6280	0.003071850	0.960178699 Hartree
61	RY*(3)C2	6281	0.000601986	1.447432267 Hartree
62	RY*(4)C2	6282	0.000300183	1.247728893 Hartree
63	RY*(5)C2	6283	0.000236822	1.104775612 Hartree
64	RY*(6)C2	6284	0.000066223	2.841188929 Hartree
65	RY*(7)C2	6285	0.000069749	2.266367200 Hartree
66	RY*(8)C2	6286	0.000009598	3.444012795 Hartree
67	RY*(9)C2	6287	0.000008945	1.822103575 Hartree
68	RY*(10)C2	6288	0.000012633	2.419519366 Hartree
69	RY*(1)C3	6289	0.006238417	1.190299122 Hartree
70	RY*(2)C3	6290	0.005270723	1.277364057 Hartree
71	RY*(3)C3	6291	0.000700358	1.852007431 Hartree
72	RY*(4)C3	6292	0.000532445	1.692145832 Hartree
73	RY*(5)C3	6293	0.000373572	1.067755551 Hartree
74	RY*(6)C3	6294	0.000245441	0.944889289 Hartree
75	RY*(7)C3	6295	0.000115718	2.409327657 Hartree
76	RY*(8)C3	6296	0.000068224	2.315868488 Hartree
77	RY*(9)C3	6297	0.000053133	3.541502549 Hartree
78	RY*(10)C3	6298	0.000007454	2.957990727 Hartree
79	RY*(1)C4	6299	0.004187091	1.278193992 Hartree
80	RY*(2)C4	6300	0.002314342	0.862357076 Hartree
81	RY*(3)C4	6301	0.000572742	1.871641867 Hartree
82	RY*(4)C4	6302	0.000352614	0.780680120 Hartree
83	RY*(5)C4	6303	0.000235033	1.051246418 Hartree
84	RY*(6)C4	6304	0.000085846	2.396916907 Hartree
85	RY*(7)C4	6305	0.000038950	3.617279892 Hartree
86	RY*(8)C4	6306	0.000042103	2.231436767 Hartree
87	RY*(9)C4	6307	0.000008644	1.711039147 Hartree
88	RY*(10)C4	6308	0.000007721	2.844391997 Hartree
89	RY*(1)C5	6309	0.004773874	1.252592780 Hartree
90	RY*(2)C5	6310	0.002714691	0.714691146 Hartree
91	RY*(3)C5	6311	0.000638164	1.927740536 Hartree
92	RY*(4)C5	6312	0.000326034	0.732787637 Hartree
93	RY*(5)C5	6313	0.000229710	1.146561698 Hartree
94	RY*(6)C5	6314	0.000088602	2.320294661 Hartree
95	RY*(7)C5	6315	0.000040454	3.365192654 Hartree
96	RY*(8)C5	6316	0.000012483	2.139085359 Hartree
97	RY*(9)C5	6317	0.000003069	1.683294988 Hartree
98	RY*(10)C5	6318	0.000005606	3.046472204 Hartree
99	RY*(1)C6	6319	0.004569584	1.257283226 Hartree
100	RY*(2)C6	6320	0.002493730	0.714264252 Hartree
101	RY*(3)C6	6321	0.000584063	1.903679139 Hartree
102	RY*(4)C6	6322	0.000455912	0.740261106 Hartree
103	RY*(5)C6	6323	0.000190123	1.080725301 Hartree
104	RY*(6)C6	6324	0.000091345	2.332807337 Hartree
105	RY*(7)C6	6325	0.000041840	3.440375126 Hartree
106	RY*(8)C6	6326	0.000000800	1.702861453 Hartree
107	RY*(9)C6	6327	0.000010302	2.204242337 Hartree
108	RY*(10)C6	6328	0.000005475	2.930968328 Hartree
109	RY*(1)C7	6329	0.004692396	1.253701120 Hartree
110	RY*(2)C7	6330	0.002695944	0.715476457 Hartree
111	RY*(3)C7	6331	0.000623710	1.927003213 Hartree
112	RY*(4)C7	6332	0.000336439	0.736787172 Hartree
113	RY*(5)C7	6333	0.000205004	1.103819060 Hartree
114	RY*(6)C7	6334	0.000088410	2.331811255 Hartree
115	RY*(7)C7	6335	0.000041393	3.423615121 Hartree
116	RY*(8)C7	6336	0.000011876	2.141531550 Hartree
117	RY*(9)C7	6337	0.000000933	1.680576988 Hartree
118	RY*(10)C7	6338	0.000005652	3.004256558 Hartree
119	RY*(1)C8	6339	0.004575977	1.272130772 Hartree
120	RY*(2)C8	6340	0.002251998	0.770856961 Hartree
121	RY*(3)C8	6341	0.000595501	1.813816291 Hartree
122	RY*(4)C8	6342	0.000419481	0.802261328 Hartree
123	RY*(5)C8	6343	0.000195375	1.119449118 Hartree
124	RY*(6)C8	6344	0.000080901	2.353615079 Hartree
125	RY*(7)C8	6345	0.000040871	3.486969435 Hartree
126	RY*(8)C8	6346	0.000016161	2.251933067 Hartree
127	RY*(9)C8	6347	0.000012348	1.743189231 Hartree
128	RY*(10)C8	6348	0.000008104	2.876310892 Hartree
129	RY*(1)H9	6349	0.000930403	0.574560137 Hartree
130	RY*(1)H10	6350	0.000782478	0.564988549 Hartree
131	RY*(1)H11	6351	0.000769046	0.566376274 Hartree
132	RY*(1)H12	6352	0.000784611	0.563746903 Hartree
133	RY*(1)H13	6353	0.000893952	0.667150861 Hartree
134	RY*(1)H14	6354	0.001078911	0.699926241 Hartree
135	RY*(1)C15	6355	0.006238417	1.190299122 Hartree
136	RY*(2)C15	6356	0.005270723	1.277364057 Hartree
137	RY*(3)C15	6357	0.000700358	1.852007431 Hartree
138	RY*(4)C15	6358	0.000532445	1.692145832 Hartree
139	RY*(5)C15	6359	0.000373572	1.067755551 Hartree
140	RY*(6)C15	6360	0.000245441	0.944889289 Hartree
141	RY*(7)C15	6361	0.000115718	2.409327657 Hartree
142	RY*(8)C15	6362	0.000068224	2.315868488 Hartree
143	RY*(9)C15	6363	0.000053133	3.541502549 Hartree
144	RY*(10)C15	6364	0.000007454	2.957990727 Hartree
145	RY*(1)C16	6365	0.004575977	1.272130772 Hartree
146	RY*(2)C16	6366	0.002251998	0.770856961 Hartree
147	RY*(3)C16	6367	0.000595501	1.813816291 Hartree
148	RY*(4)C16	6368	0.000419481	0.802261328 Hartree
149	RY*(5)C16	6369	0.000195375	1.119449118 Hartree
150	RY*(6)C16	6370	0.000080901	2.353615079 Hartree
151	RY*(7)C16	6371	0.000040871	3.486969436 Hartree
152	RY*(8)C16	6372	0.000016161	2.251933067 Hartree
153	RY*(9)C16	6373	0.000012348	1.743189231 Hartree
154	RY*(10)C16	6374	0.000008104	2.876310890 Hartree
155	RY*(1)C17	6375	0.004692396	1.253701120 Hartree
156	RY*(2)C17	6376	0.002695944	0.715476457 Hartree
157	RY*(3)C17	6377	0.000623710	1.927003213 Hartree
158	RY*(4)C17	6378	0.000336439	0.736787172 Hartree
159	RY*(5)C17	6379	0.000205004	1.103819060 Hartree
160	RY*(6)C17	6380	0.000088410	2.331811255 Hartree
161	RY*(7)C17	6381	0.000041393	3.423615121 Hartree
162	RY*(8)C17	6382	0.000011876	2.141531550 Hartree
163	RY*(9)C17	6383	0.000000933	1.680576988 Hartree
164	RY*(10)C17	6384	0.000005652	3.004256558 Hartree
165	RY*(1)C18	6385	0.004569584	1.257283226 Hartree
166	RY*(2)C18	6386	0.002493730	0.714264252 Hartree
167	RY*(3)C18	6387	0.000584063	1.903679139 Hartree
168	RY*(4)C18	6388	0.000455912	0.740261106 Hartree
169	RY*(5)C18	6389	0.000190123	1.080725301 Hartree
170	RY*(6)C18	6390	0.000091345	2.332807337 Hartree
171	RY*(7)C18	6391	0.000041840	3.440375126 Hartree
172	RY*(8)C18	6392	0.000000800	1.702861453 Hartree
173	RY*(9)C18	6393	0.000010302	2.204242338 Hartree
174	RY*(10)C18	6394	0.000005475	2.930968329 Hartree
175	RY*(1)C19	6395	0.004773874	1.252592780 Hartree
176	RY*(2)C19	6396	0.002714691	0.714691146 Hartree
177	RY*(3)C19	6397	0.000638164	1.927740536 Hartree
178	RY*(4)C19	6398	0.000326034	0.732787637 Hartree
179	RY*(5)C19	6399	0.000229710	1.146561698 Hartree
180	RY*(6)C19	6400	0.000088602	2.320294661 Hartree
181	RY*(7)C19	6401	0.000040454	3.365192656 Hartree
182	RY*(8)C19	6402	0.000012483	2.139085359 Hartree
183	RY*(9)C19	6403	0.000003069	1.683294988 Hartree
184	RY*(10)C19	6404	0.000005606	3.046472202 Hartree
185	RY*(1)C20	6405	0.004187091	1.278193992 Hartree
186	RY*(2)C20	6406	0.002314342	0.862357076 Hartree
187	RY*(3)C20	6407	0.000572742	1.871641867 Hartree
188	RY*(4)C20	6408	0.000352614	0.780680120 Hartree
189	RY*(5)C20	6409	0.000235033	1.051246418 Hartree
190	RY*(6)C20	6410	0.000085846	2.396916906 Hartree
191	RY*(7)C20	6411	0.000038950	3.617279892 Hartree
192	RY*(8)C20	6412	0.000042103	2.231436767 Hartree
193	RY*(9)C20	6413	0.000008644	1.711039147 Hartree
194	RY*(10)C20	6414	0.000007721	2.844391996 Hartree
195	RY*(1)H21	6415	0.000893952	0.667150861 Hartree
196	RY*(1)H22	6416	0.000784611	0.563746903 Hartree
197	RY*(1)H23	6417	0.000769046	0.566376274 Hartree
198	RY*(1)H24	6418	0.000782478	0.564988549 Hartree
199	RY*(1)H25	6419	0.000930403	0.574560137 Hartree
200	RY*(1)H26	6420	0.001078911	0.699926241 Hartree
201	BD*(1)C1-C2		0.010959176	0.721503652 Hartree
202	BD*(2)C1-C2		0.093643336	0.065370510 Hartree
203	BD*(1)C1-C15		0.024677855	0.420284485 Hartree
204	BD*(1)C1-H26		0.017988559	0.470439222 Hartree
205	BD*(1)C2-C3		0.024677855	0.420284485 Hartree
206	BD*(1)C2-H14		0.017988559	0.470439222 Hartree
207	BD*(1)C3-C4		0.019550649	0.550649528 Hartree
208	BD*(1)C3-C8		0.017704730	0.551133073 Hartree
209	BD*(2)C3-C8		0.364212745	0.035466575 Hartree
210	BD*(1)C4-C5		0.013072220	0.550066143 Hartree
211	BD*(2)C4-C5		0.317253996	0.030568622 Hartree
212	BD*(1)C4-H13		0.013678582	0.473566875 Hartree
213	BD*(1)C5-C6		0.013534405	0.545252880 Hartree
214	BD*(1)C5-H12		0.010354581	0.474089516 Hartree
215	BD*(1)C6-C7		0.013545204	0.545592686 Hartree
216	BD*(2)C6-C7		0.333306006	0.030878118 Hartree
217	BD*(1)C6-H11		0.010455811	0.475385818 Hartree
218	BD*(1)C7-C8		0.012666615	0.546898627 Hartree
219	BD*(1)C7-H10		0.010295423	0.474871064 Hartree
220	BD*(1)C8-H9		0.011092379	0.469723225 Hartree
221	BD*(1)C15-C16		0.017704730	0.551133073 Hartree
222	BD*(2)C15-C16		0.364212745	0.035466575 Hartree
223	BD*(1)C15-C20		0.019550649	0.550649528 Hartree
224	BD*(1)C16-C17		0.012666615	0.546898627 Hartree
225	BD*(1)C16-H25		0.011092379	0.469723225 Hartree
226	BD*(1)C17-C18		0.013545204	0.545592686 Hartree
227	BD*(2)C17-C18		0.333306006	0.030878118 Hartree
228	BD*(1)C17-H24		0.010295423	0.474871064 Hartree
229	BD*(1)C18-C19		0.013534405	0.545252879 Hartree
230	BD*(1)C18-H23		0.010455811	0.475385818 Hartree
231	BD*(1)C19-C20		0.013072220	0.550066143 Hartree
232	BD*(2)C19-C20		0.317253996	0.030568622 Hartree
233	BD*(1)C19-H22		0.010354581	0.474089516 Hartree
234	BD*(1)C20-H21		0.013678582	0.473566875 Hartree

Quote

THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885

WebMO Job Summary

610675: C14H12, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote