WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₂H₁₄
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-465.665414072 Hartree
Dipole Moment	0.0463 Debye
Server	default (2770061)
CPU time	106.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.0393188	0.13473717207
b	0.2756874	0.00919594181
c	0.2588928	0.00863573426

Molecular Orbitals

Display Range		- / 208
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.19559 Hartree
2	-	2	-10.18977 Hartree
3	-	2	-10.18841 Hartree
4	-	2	-10.18771 Hartree
5	-	2	-10.18769 Hartree
6	-	2	-10.18752 Hartree
7	-	2	-10.18703 Hartree
8	-	2	-10.18624 Hartree
9	-	2	-10.18585 Hartree
10	-	2	-10.18566 Hartree
11	-	2	-10.18511 Hartree
12	-	2	-10.17530 Hartree
13	-	2	-0.85254 Hartree
14	-	2	-0.81133 Hartree
15	-	2	-0.78171 Hartree
16	-	2	-0.74617 Hartree
17	-	2	-0.74043 Hartree
18	-	2	-0.70227 Hartree
19	-	2	-0.63451 Hartree
20	-	2	-0.60606 Hartree
21	-	2	-0.58871 Hartree
22	-	2	-0.56113 Hartree
23	-	2	-0.54287 Hartree
24	-	2	-0.51042 Hartree
25	-	2	-0.46446 Hartree
26	-	2	-0.45814 Hartree
27	-	2	-0.45556 Hartree
28	-	2	-0.44654 Hartree
29	-	2	-0.43092 Hartree
30	-	2	-0.42000 Hartree
31	-	2	-0.41534 Hartree
32	-	2	-0.39239 Hartree
33	-	2	-0.37229 Hartree
34	-	2	-0.36212 Hartree
35	-	2	-0.36206 Hartree
36	-	2	-0.35110 Hartree
37	-	2	-0.34057 Hartree
38	-	2	-0.33271 Hartree
39	-	2	-0.33020 Hartree
40	-	2	-0.28798 Hartree
41	-	2	-0.25042 Hartree
42	-	2	-0.24699 Hartree
43	-	2	-0.21301 Hartree
44	-	0	-0.02906 Hartree
45	-	0	0.00436 Hartree
46	-	0	0.01834 Hartree
47	-	0	0.06204 Hartree
48	-	0	0.09594 Hartree
49	-	0	0.10352 Hartree
50	-	0	0.11713 Hartree
51	-	0	0.12197 Hartree
52	-	0	0.13382 Hartree
53	-	0	0.14145 Hartree
54	-	0	0.15434 Hartree
55	-	0	0.15766 Hartree
56	-	0	0.16684 Hartree
57	-	0	0.17645 Hartree
58	-	0	0.17821 Hartree
59	-	0	0.18985 Hartree
60	-	0	0.20077 Hartree
61	-	0	0.21123 Hartree
62	-	0	0.22775 Hartree
63	-	0	0.25426 Hartree
64	-	0	0.26631 Hartree
65	-	0	0.28841 Hartree
66	-	0	0.29305 Hartree
67	-	0	0.30782 Hartree
68	-	0	0.32186 Hartree
69	-	0	0.34347 Hartree
70	-	0	0.35602 Hartree
71	-	0	0.39482 Hartree
72	-	0	0.43200 Hartree
73	-	0	0.45455 Hartree
74	-	0	0.50742 Hartree
75	-	0	0.51997 Hartree
76	-	0	0.54053 Hartree
77	-	0	0.55020 Hartree
78	-	0	0.55484 Hartree
79	-	0	0.55531 Hartree
80	-	0	0.56626 Hartree
81	-	0	0.57477 Hartree
82	-	0	0.58536 Hartree
83	-	0	0.59284 Hartree
84	-	0	0.59824 Hartree
85	-	0	0.59888 Hartree
86	-	0	0.60240 Hartree
87	-	0	0.61641 Hartree
88	-	0	0.62175 Hartree
89	-	0	0.62611 Hartree
90	-	0	0.63224 Hartree
91	-	0	0.64923 Hartree
92	-	0	0.65213 Hartree
93	-	0	0.67023 Hartree
94	-	0	0.67400 Hartree
95	-	0	0.68323 Hartree
96	-	0	0.71364 Hartree
97	-	0	0.74604 Hartree
98	-	0	0.74900 Hartree
99	-	0	0.75866 Hartree
100	-	0	0.77412 Hartree
101	-	0	0.83237 Hartree
102	-	0	0.83301 Hartree
103	-	0	0.83581 Hartree
104	-	0	0.84228 Hartree
105	-	0	0.85386 Hartree
106	-	0	0.85817 Hartree
107	-	0	0.86670 Hartree
108	-	0	0.87681 Hartree
109	-	0	0.89117 Hartree
110	-	0	0.89591 Hartree
111	-	0	0.91313 Hartree
112	-	0	0.92629 Hartree
113	-	0	0.93336 Hartree
114	-	0	0.93829 Hartree
115	-	0	0.94614 Hartree
116	-	0	0.95016 Hartree
117	-	0	0.96746 Hartree
118	-	0	0.97741 Hartree
119	-	0	1.02285 Hartree
120	-	0	1.02748 Hartree
121	-	0	1.05381 Hartree
122	-	0	1.07614 Hartree
123	-	0	1.09161 Hartree
124	-	0	1.13834 Hartree
125	-	0	1.16079 Hartree
126	-	0	1.18049 Hartree
127	-	0	1.20661 Hartree
128	-	0	1.22467 Hartree
129	-	0	1.24903 Hartree
130	-	0	1.25894 Hartree
131	-	0	1.31018 Hartree
132	-	0	1.31644 Hartree
133	-	0	1.34086 Hartree
134	-	0	1.37260 Hartree
135	-	0	1.43602 Hartree
136	-	0	1.44766 Hartree
137	-	0	1.46555 Hartree
138	-	0	1.47567 Hartree
139	-	0	1.48249 Hartree
140	-	0	1.49631 Hartree
141	-	0	1.51665 Hartree
142	-	0	1.55407 Hartree
143	-	0	1.56563 Hartree
144	-	0	1.64803 Hartree
145	-	0	1.67974 Hartree
146	-	0	1.74966 Hartree
147	-	0	1.77549 Hartree
148	-	0	1.79662 Hartree
149	-	0	1.82167 Hartree
150	-	0	1.82703 Hartree
151	-	0	1.83459 Hartree
152	-	0	1.89766 Hartree
153	-	0	1.90714 Hartree
154	-	0	1.91029 Hartree
155	-	0	1.92276 Hartree
156	-	0	1.94776 Hartree
157	-	0	1.96643 Hartree
158	-	0	1.99322 Hartree
159	-	0	1.99623 Hartree
160	-	0	2.03137 Hartree
161	-	0	2.05250 Hartree
162	-	0	2.05573 Hartree
163	-	0	2.10697 Hartree
164	-	0	2.12095 Hartree
165	-	0	2.14580 Hartree
166	-	0	2.15629 Hartree
167	-	0	2.17265 Hartree
168	-	0	2.19567 Hartree
169	-	0	2.19718 Hartree
170	-	0	2.22758 Hartree
171	-	0	2.24326 Hartree
172	-	0	2.25270 Hartree
173	-	0	2.28255 Hartree
174	-	0	2.30881 Hartree
175	-	0	2.31587 Hartree
176	-	0	2.33525 Hartree
177	-	0	2.38995 Hartree
178	-	0	2.47472 Hartree
179	-	0	2.49079 Hartree
180	-	0	2.53465 Hartree
181	-	0	2.53913 Hartree
182	-	0	2.59326 Hartree
183	-	0	2.63032 Hartree
184	-	0	2.65302 Hartree
185	-	0	2.66502 Hartree
186	-	0	2.69647 Hartree
187	-	0	2.72423 Hartree
188	-	0	2.75556 Hartree
189	-	0	2.76989 Hartree
190	-	0	2.80872 Hartree
191	-	0	2.84746 Hartree
192	-	0	2.92513 Hartree
193	-	0	2.94837 Hartree
194	-	0	3.00769 Hartree
195	-	0	3.19317 Hartree
196	-	0	3.42437 Hartree
197	-	0	4.08264 Hartree
198	-	0	4.10351 Hartree
199	-	0	4.11186 Hartree
200	-	0	4.12061 Hartree
201	-	0	4.15687 Hartree
202	-	0	4.20541 Hartree
203	-	0	4.23777 Hartree
204	-	0	4.33205 Hartree
205	-	0	4.34414 Hartree
206	-	0	4.43742 Hartree
207	-	0	4.55913 Hartree
208	-	0	4.72408 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.48357
2	C	-0.48753
3	C	-0.21443
4	C	-0.42862
5	H	0.21809
6	H	0.20876
7	H	0.21901
8	H	0.24311
9	H	0.24311
10	C	-0.18458
11	C	-0.22710
12	C	-0.06873
13	C	-0.21568
14	C	-0.23132
15	C	-0.23627
16	C	-0.23026
17	C	-0.21235
18	H	0.22956
19	H	0.23570
20	H	0.23532
21	H	0.23608
22	H	0.23120
23	H	0.22147
24	H	0.21318
25	H	0.24292
26	H	0.24292

Natural Atomic Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999310109	-10.053544762 Hartree
2	C1 Val(2S)	1.035844426	-0.232537852 Hartree
3	C1 Ryd(3S)	0.000854975	1.403200652 Hartree
4	C1 Ryd(4S)	0.000018981	4.299806064 Hartree
5	C1 Val(2p)	1.145428755	-0.077347660 Hartree
6	C1 Ryd(3p)	0.002422817	0.660381817 Hartree
7	C1 Val(2p)	1.046134744	-0.068141069 Hartree
8	C1 Ryd(3p)	0.002574137	0.739056600 Hartree
9	C1 Val(2p)	1.245750411	-0.083414849 Hartree
10	C1 Ryd(3p)	0.001640128	0.776656186 Hartree
11	C1 Ryd(3d)	0.000616762	2.246920210 Hartree
12	C1 Ryd(3d)	0.001292379	2.177989361 Hartree
13	C1 Ryd(3d)	0.000470706	1.881667194 Hartree
14	C1 Ryd(3d)	0.000662310	2.138556877 Hartree
15	C1 Ryd(3d)	0.000550882	2.156108556 Hartree
16	C2 Cor(1S)	1.999299365	-10.052201302 Hartree
17	C2 Val(2S)	1.037346422	-0.232391666 Hartree
18	C2 Ryd(3S)	0.000774301	1.390724626 Hartree
19	C2 Ryd(4S)	0.000020499	4.296389997 Hartree
20	C2 Val(2p)	1.143823997	-0.075947475 Hartree
21	C2 Ryd(3p)	0.002410319	0.653559751 Hartree
22	C2 Val(2p)	1.048980660	-0.068664483 Hartree
23	C2 Ryd(3p)	0.002640751	0.731214020 Hartree
24	C2 Val(2p)	1.246998053	-0.082299928 Hartree
25	C2 Ryd(3p)	0.001684408	0.777458720 Hartree
26	C2 Ryd(3d)	0.000630219	2.242204076 Hartree
27	C2 Ryd(3d)	0.001277607	2.180439782 Hartree
28	C2 Ryd(3d)	0.000438069	1.880044120 Hartree
29	C2 Ryd(3d)	0.000651175	2.123059990 Hartree
30	C2 Ryd(3d)	0.000553650	2.151958600 Hartree
31	C3 Cor(1S)	1.999120639	-10.044838770 Hartree
32	C3 Val(2S)	0.977343390	-0.181057451 Hartree
33	C3 Ryd(3S)	0.001562937	1.011867997 Hartree
34	C3 Ryd(4S)	0.000035102	4.150542329 Hartree
35	C3 Val(2p)	1.185373212	-0.045168688 Hartree
36	C3 Ryd(3p)	0.003782379	0.969385015 Hartree
37	C3 Val(2p)	1.051307794	-0.030297693 Hartree
38	C3 Ryd(3p)	0.004183995	0.773616986 Hartree
39	C3 Val(2p)	0.986504934	-0.095545364 Hartree
40	C3 Ryd(3p)	0.002341109	0.632046821 Hartree
41	C3 Ryd(3d)	0.000565024	2.385337058 Hartree
42	C3 Ryd(3d)	0.000263507	1.820403677 Hartree
43	C3 Ryd(3d)	0.000645139	1.976264663 Hartree
44	C3 Ryd(3d)	0.000955523	2.372900355 Hartree
45	C3 Ryd(3d)	0.000440991	2.219766837 Hartree
46	C4 Cor(1S)	1.999103219	-10.035889239 Hartree
47	C4 Val(2S)	1.052318647	-0.204104785 Hartree
48	C4 Ryd(3S)	0.000824261	1.171563546 Hartree
49	C4 Ryd(4S)	0.000009365	3.898947255 Hartree
50	C4 Val(2p)	1.180568704	-0.035786056 Hartree
51	C4 Ryd(3p)	0.003260360	0.801225453 Hartree
52	C4 Val(2p)	1.163697642	-0.033688731 Hartree
53	C4 Ryd(3p)	0.002933700	0.698639979 Hartree
54	C4 Val(2p)	1.022058998	-0.102426131 Hartree
55	C4 Ryd(3p)	0.001063201	0.588464947 Hartree
56	C4 Ryd(3d)	0.000591269	2.308875748 Hartree
57	C4 Ryd(3d)	0.000246209	1.786854592 Hartree
58	C4 Ryd(3d)	0.000409214	1.848192314 Hartree
59	C4 Ryd(3d)	0.000972221	2.293995435 Hartree
60	C4 Ryd(3d)	0.000558713	2.148197196 Hartree
61	H5 Val(1S)	0.781202747	0.092231943 Hartree
62	H5 Ryd(2S)	0.000703798	0.609026659 Hartree
63	H6 Val(1S)	0.790317621	0.085564973 Hartree
64	H6 Ryd(2S)	0.000919966	0.615568900 Hartree
65	H7 Val(1S)	0.779795314	0.090247545 Hartree
66	H7 Ryd(2S)	0.001192091	0.621746109 Hartree
67	H8 Val(1S)	0.755346798	0.087978813 Hartree
68	H8 Ryd(2S)	0.001547834	0.662255331 Hartree
69	H9 Val(1S)	0.755346798	0.087978813 Hartree
70	H9 Ryd(2S)	0.001547834	0.662255331 Hartree
71	C10 Cor(1S)	1.999076855	-10.042285852 Hartree
72	C10 Val(2S)	0.960327487	-0.166552706 Hartree
73	C10 Ryd(3S)	0.001244577	1.096047743 Hartree
74	C10 Ryd(4S)	0.000040468	4.127050434 Hartree
75	C10 Val(2p)	1.178413542	-0.042147330 Hartree
76	C10 Ryd(3p)	0.003497334	0.990213921 Hartree
77	C10 Val(2p)	1.045205610	-0.026163036 Hartree
78	C10 Ryd(3p)	0.002976451	0.869078241 Hartree
79	C10 Val(2p)	0.988623804	-0.097570058 Hartree
80	C10 Ryd(3p)	0.002355217	0.636217915 Hartree
81	C10 Ryd(3d)	0.000593978	2.417009192 Hartree
82	C10 Ryd(3d)	0.000263405	1.829021899 Hartree
83	C10 Ryd(3d)	0.000607412	1.971155050 Hartree
84	C10 Ryd(3d)	0.000914925	2.406423812 Hartree
85	C10 Ryd(3d)	0.000442629	2.240904718 Hartree
86	C11 Cor(1S)	1.999029750	-10.035365838 Hartree
87	C11 Val(2S)	0.947933479	-0.151360458 Hartree
88	C11 Ryd(3S)	0.001238877	1.201869774 Hartree
89	C11 Ryd(4S)	0.000038998	4.029184300 Hartree
90	C11 Val(2p)	1.190908127	-0.051863644 Hartree
91	C11 Ryd(3p)	0.005543824	1.124772213 Hartree
92	C11 Val(2p)	1.060647838	-0.021224339 Hartree
93	C11 Ryd(3p)	0.003256383	0.819286711 Hartree
94	C11 Val(2p)	1.015254196	-0.096213358 Hartree
95	C11 Ryd(3p)	0.000383894	0.633289289 Hartree
96	C11 Ryd(3d)	0.000544248	2.427352859 Hartree
97	C11 Ryd(3d)	0.000298194	1.816265910 Hartree
98	C11 Ryd(3d)	0.000642075	1.955878885 Hartree
99	C11 Ryd(3d)	0.000930761	2.442626498 Hartree
100	C11 Ryd(3d)	0.000444529	2.298409034 Hartree
101	C12 Cor(1S)	1.999011713	-10.042690557 Hartree
102	C12 Val(2S)	0.880908403	-0.125629777 Hartree
103	C12 Ryd(3S)	0.000390227	1.108133461 Hartree
104	C12 Ryd(4S)	0.000058080	4.147134381 Hartree
105	C12 Val(2p)	1.097545264	-0.041487118 Hartree
106	C12 Ryd(3p)	0.005791957	1.127305814 Hartree
107	C12 Val(2p)	1.077769365	-0.036057692 Hartree
108	C12 Ryd(3p)	0.005425227	1.202899935 Hartree
109	C12 Val(2p)	0.998516949	-0.089288409 Hartree
110	C12 Ryd(3p)	0.000375522	0.702068123 Hartree
111	C12 Ryd(3d)	0.000710382	2.518009825 Hartree
112	C12 Ryd(3d)	0.000522747	1.932674604 Hartree
113	C12 Ryd(3d)	0.000661556	1.910911767 Hartree
114	C12 Ryd(3d)	0.000703099	2.467942353 Hartree
115	C12 Ryd(3d)	0.000338485	2.347337592 Hartree
116	C13 Cor(1S)	1.999062892	-10.036508643 Hartree
117	C13 Val(2S)	0.951095406	-0.155290875 Hartree
118	C13 Ryd(3S)	0.000553758	1.238630233 Hartree
119	C13 Ryd(4S)	0.000051751	4.014439016 Hartree
120	C13 Val(2p)	1.176234537	-0.045482157 Hartree
121	C13 Ryd(3p)	0.004986155	1.103482995 Hartree
122	C13 Val(2p)	1.074577605	-0.030006545 Hartree
123	C13 Ryd(3p)	0.003569970	0.806975765 Hartree
124	C13 Val(2p)	1.002234367	-0.097547735 Hartree
125	C13 Ryd(3p)	0.000571657	0.630207819 Hartree
126	C13 Ryd(3d)	0.000724337	2.392421875 Hartree
127	C13 Ryd(3d)	0.000299945	1.822933239 Hartree
128	C13 Ryd(3d)	0.000507769	1.940002377 Hartree
129	C13 Ryd(3d)	0.000781931	2.439109948 Hartree
130	C13 Ryd(3d)	0.000428489	2.308322583 Hartree
131	C14 Cor(1S)	1.999095258	-10.039152701 Hartree
132	C14 Val(2S)	0.959912326	-0.162323217 Hartree
133	C14 Ryd(3S)	0.000584552	1.288236101 Hartree
134	C14 Ryd(4S)	0.000033654	3.937350946 Hartree
135	C14 Val(2p)	1.138738378	-0.040485885 Hartree
136	C14 Ryd(3p)	0.004995680	0.945776075 Hartree
137	C14 Val(2p)	1.123130039	-0.036329661 Hartree
138	C14 Ryd(3p)	0.004824208	0.887825688 Hartree
139	C14 Val(2p)	0.996635241	-0.096191314 Hartree
140	C14 Ryd(3p)	0.000571009	0.626660501 Hartree
141	C14 Ryd(3d)	0.000879916	2.379264458 Hartree
142	C14 Ryd(3d)	0.000421502	1.869963392 Hartree
143	C14 Ryd(3d)	0.000444544	1.886246191 Hartree
144	C14 Ryd(3d)	0.000621049	2.401776421 Hartree
145	C14 Ryd(3d)	0.000428345	2.291833470 Hartree
146	C15 Cor(1S)	1.999093199	-10.039578043 Hartree
147	C15 Val(2S)	0.962725398	-0.164348278 Hartree
148	C15 Ryd(3S)	0.000522340	1.266450215 Hartree
149	C15 Ryd(4S)	0.000031407	3.953370652 Hartree
150	C15 Val(2p)	1.068440371	-0.029762173 Hartree
151	C15 Ryd(3p)	0.004430234	0.714493736 Hartree
152	C15 Val(2p)	1.189668022	-0.046933032 Hartree
153	C15 Ryd(3p)	0.005042957	1.109498895 Hartree
154	C15 Val(2p)	1.002753213	-0.096583896 Hartree
155	C15 Ryd(3p)	0.000798157	0.627173917 Hartree
156	C15 Ryd(3d)	0.000668343	2.396189546 Hartree
157	C15 Ryd(3d)	0.000504336	1.943395551 Hartree
158	C15 Ryd(3d)	0.000326580	1.811152491 Hartree
159	C15 Ryd(3d)	0.000839375	2.378725449 Hartree
160	C15 Ryd(3d)	0.000426653	2.283465305 Hartree
161	C16 Cor(1S)	1.999102755	-10.040035310 Hartree
162	C16 Val(2S)	0.960327947	-0.162951018 Hartree
163	C16 Ryd(3S)	0.000600604	1.279260690 Hartree
164	C16 Ryd(4S)	0.000034048	3.946568279 Hartree
165	C16 Val(2p)	1.185006956	-0.047442005 Hartree
166	C16 Ryd(3p)	0.005266273	1.098851901 Hartree
167	C16 Val(2p)	1.075623167	-0.029540713 Hartree
168	C16 Ryd(3p)	0.004560238	0.737417915 Hartree
169	C16 Val(2p)	0.996371389	-0.096560259 Hartree
170	C16 Ryd(3p)	0.000546830	0.626866603 Hartree
171	C16 Ryd(3d)	0.000699782	2.391008336 Hartree
172	C16 Ryd(3d)	0.000326921	1.813896701 Hartree
173	C16 Ryd(3d)	0.000559111	1.941610920 Hartree
174	C16 Ryd(3d)	0.000803280	2.390346211 Hartree
175	C16 Ryd(3d)	0.000428731	2.285780708 Hartree
176	C17 Cor(1S)	1.999049133	-10.036387195 Hartree
177	C17 Val(2S)	0.948181164	-0.152316706 Hartree
178	C17 Ryd(3S)	0.000548977	1.239990686 Hartree
179	C17 Ryd(4S)	0.000050596	4.016515730 Hartree
180	C17 Val(2p)	1.130039901	-0.032492326 Hartree
181	C17 Ryd(3p)	0.004467743	0.972020423 Hartree
182	C17 Val(2p)	1.123876869	-0.039765295 Hartree
183	C17 Ryd(3p)	0.003771731	0.968198024 Hartree
184	C17 Val(2p)	0.999162603	-0.096872277 Hartree
185	C17 Ryd(3p)	0.000468769	0.634828503 Hartree
186	C17 Ryd(3d)	0.000909667	2.403812238 Hartree
187	C17 Ryd(3d)	0.000359626	1.879260925 Hartree
188	C17 Ryd(3d)	0.000442437	1.886311013 Hartree
189	C17 Ryd(3d)	0.000599791	2.443307219 Hartree
190	C17 Ryd(3d)	0.000425267	2.318615233 Hartree
191	H18 Val(1S)	0.769458579	0.095113077 Hartree
192	H18 Ryd(2S)	0.000978793	0.634157692 Hartree
193	H19 Val(1S)	0.763433072	0.097684939 Hartree
194	H19 Ryd(2S)	0.000861929	0.568553739 Hartree
195	H20 Val(1S)	0.763858076	0.098129475 Hartree
196	H20 Ryd(2S)	0.000826637	0.567788749 Hartree
197	H21 Val(1S)	0.763063171	0.097895336 Hartree
198	H21 Ryd(2S)	0.000861095	0.568335708 Hartree
199	H22 Val(1S)	0.767704926	0.093124404 Hartree
200	H22 Ryd(2S)	0.001090553	0.586015998 Hartree
201	H23 Val(1S)	0.777115067	0.083991931 Hartree
202	H23 Ryd(2S)	0.001418172	0.619910467 Hartree
203	H24 Val(1S)	0.785666949	0.085142469 Hartree
204	H24 Ryd(2S)	0.001156941	0.688425054 Hartree
205	H25 Val(1S)	0.755493688	0.086706738 Hartree
206	H25 Ryd(2S)	0.001583721	0.663489381 Hartree
207	H26 Val(1S)	0.755493688	0.086706738 Hartree
208	H26 Ryd(2S)	0.001583721	0.663489381 Hartree

Natural Hybrid Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.17%)p2.68(72.80%)d0.00(0.04%)	0.998583414	-0.096913104 Hartree
2	BD(1)C2(C1) 2s(27.11%)p2.69(72.85%)d0.00(0.04%)	0.995339758	-0.095456930 Hartree
3	BD(1)C1(C10) 1s(27.46%)p2.64(72.49%)d0.00(0.05%)	1.009021794	-0.092210707 Hartree
4	BD(1)C10(C1) 10s(32.91%)p2.04(67.05%)d0.00(0.04%)	0.985608440	-0.080427546 Hartree
5	BD(1)C1(H25) 1s(22.71%)p3.40(77.23%)d0.00(0.06%)	1.234328376	-0.128070171 Hartree
6	BD(1)H25(C1) 25s(100.00%)	0.755487353	0.088388943 Hartree
7	BD(1)C1(H26) 1s(22.71%)p3.40(77.23%)d0.00(0.06%)	1.234328376	-0.128070171 Hartree
8	BD(1)H26(C1) 26s(100.00%)	0.755487353	0.088388943 Hartree
9	BD(1)C2(C3) 2s(27.43%)p2.64(72.52%)d0.00(0.05%)	1.015946395	-0.093992957 Hartree
10	BD(1)C3(C2) 3s(32.59%)p2.07(67.38%)d0.00(0.04%)	0.984082638	-0.081258839 Hartree
11	BD(1)C2(H8) 2s(22.75%)p3.39(77.19%)d0.00(0.06%)	1.234494442	-0.126904928 Hartree
12	BD(1)H8(C2) 8s(100.00%)	0.755341535	0.089515307 Hartree
13	BD(1)C2(H9) 2s(22.75%)p3.39(77.19%)d0.00(0.06%)	1.234494442	-0.126904928 Hartree
14	BD(1)H9(C2) 9s(100.00%)	0.755341535	0.089515307 Hartree
15	BD(1)C3(C4) 3s(39.17%)p1.55(60.79%)d0.00(0.03%)	1.016268773	-0.034452785 Hartree
16	BD(1)C4(C3) 4s(39.67%)p1.52(60.29%)d0.00(0.04%)	0.982627066	-0.009519224 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.987632825	-0.097166823 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.023709632	-0.104872042 Hartree
19	BD(1)C3(H7) 3s(28.22%)p2.54(71.71%)d0.00(0.06%)	1.217518263	-0.122245169 Hartree
20	BD(1)H7(C3) 7s(100.00%)	0.779791348	0.091495238 Hartree
21	BD(1)C4(H5) 4s(30.40%)p2.29(69.54%)d0.00(0.06%)	1.211563754	-0.118698603 Hartree
22	BD(1)H5(C4) 5s(100.00%)	0.781201766	0.092863156 Hartree
23	BD(1)C4(H6) 4s(29.94%)p2.34(70.00%)d0.00(0.06%)	1.206573718	-0.120267158 Hartree
24	BD(1)H6(C4) 6s(100.00%)	0.790314392	0.086686795 Hartree
25	BD(1)C10(C11) 10s(38.75%)p1.58(61.21%)d0.00(0.04%)	0.989448021	-0.013485914 Hartree
26	BD(1)C11(C10) 11s(38.88%)p1.57(61.09%)d0.00(0.03%)	1.006817959	-0.026329538 Hartree
27	BD(2)C10(C11) 10s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.989416593	-0.098024562 Hartree
28	BD(2)C11(C10) 11s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.015712796	-0.095988500 Hartree
29	BD(1)C10(H24) 10s(28.35%)p2.53(71.59%)d0.00(0.06%)	1.211396473	-0.123523820 Hartree
30	BD(1)H24(C10) 24s(100.00%)	0.785662064	0.086519924 Hartree
31	BD(1)C11(C12) 11s(33.81%)p1.96(66.15%)d0.00(0.04%)	0.979129990	-0.057949126 Hartree
32	BD(1)C12(C11) 12s(32.42%)p2.08(67.54%)d0.00(0.04%)	1.019901330	-0.078554525 Hartree
33	BD(1)C11(H23) 11s(27.33%)p2.66(72.61%)d0.00(0.06%)	1.216275465	-0.122886167 Hartree
34	BD(1)H23(C11) 23s(100.00%)	0.777110260	0.085310926 Hartree
35	BD(1)C12(C13) 12s(33.57%)p1.98(66.40%)d0.00(0.04%)	1.018534972	-0.057985718 Hartree
36	BD(1)C13(C12) 13s(35.15%)p1.84(64.81%)d0.00(0.04%)	0.977341486	-0.037326894 Hartree
37	BD(2)C12(C13) 12s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.998476776	-0.088828564 Hartree
38	BD(2)C13(C12) 13s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002478796	-0.097417697 Hartree
39	BD(1)C12(C17) 12s(33.97%)p1.94(65.99%)d0.00(0.03%)	1.019246926	-0.060189188 Hartree
40	BD(1)C17(C12) 17s(34.86%)p1.87(65.10%)d0.00(0.04%)	0.979315516	-0.035582777 Hartree
41	BD(1)C13(C14) 13s(35.69%)p1.80(64.27%)d0.00(0.04%)	1.000383817	-0.046742518 Hartree
42	BD(1)C14(C13) 14s(35.23%)p1.84(64.72%)d0.00(0.04%)	0.994384080	-0.042295416 Hartree
43	BD(1)C13(H22) 13s(29.11%)p2.43(70.83%)d0.00(0.05%)	1.227546954	-0.130142072 Hartree
44	BD(1)H22(C13) 22s(100.00%)	0.767702171	0.094129925 Hartree
45	BD(1)C14(C15) 14s(35.23%)p1.84(64.73%)d0.00(0.04%)	0.999751994	-0.046877831 Hartree
46	BD(1)C15(C14) 15s(35.17%)p1.84(64.79%)d0.00(0.04%)	0.996676350	-0.044723238 Hartree
47	BD(2)C14(C15) 14s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.997028072	-0.096743793 Hartree
48	BD(2)C15(C14) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.003216696	-0.097257128 Hartree
49	BD(1)C14(H21) 14s(29.50%)p2.39(70.45%)d0.00(0.05%)	1.231840528	-0.131397856 Hartree
50	BD(1)H21(C14) 21s(100.00%)	0.763061746	0.098628164 Hartree
51	BD(1)C15(C16) 15s(35.03%)p1.85(64.93%)d0.00(0.04%)	0.996811031	-0.046085357 Hartree
52	BD(1)C16(C15) 16s(35.16%)p1.84(64.80%)d0.00(0.04%)	0.999825106	-0.048600727 Hartree
53	BD(1)C15(H20) 15s(29.76%)p2.36(70.18%)d0.00(0.05%)	1.231546408	-0.131537251 Hartree
54	BD(1)H20(C15) 20s(100.00%)	0.763856706	0.098847975 Hartree
55	BD(1)C16(C17) 16s(35.38%)p1.83(64.58%)d0.00(0.04%)	0.993778803	-0.041612304 Hartree
56	BD(1)C17(C16) 17s(35.82%)p1.79(64.14%)d0.00(0.04%)	1.000600728	-0.044244754 Hartree
57	BD(2)C16(C17) 16s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.996765839	-0.097137521 Hartree
58	BD(2)C17(C16) 17s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.999414751	-0.096598956 Hartree
59	BD(1)C16(H19) 16s(29.42%)p2.40(70.52%)d0.00(0.05%)	1.231515081	-0.131156202 Hartree
60	BD(1)H19(C16) 19s(100.00%)	0.763431624	0.098423347 Hartree
61	BD(1)C17(H18) 17s(29.28%)p2.41(70.67%)d0.00(0.05%)	1.225476031	-0.128608393 Hartree
62	BD(1)H18(C17) 18s(100.00%)	0.769456529	0.095988904 Hartree
63	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999309565	-10.053391165 Hartree
64	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999298841	-10.052079585 Hartree
65	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999123891	-10.045123664 Hartree
66	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999110719	-10.036239282 Hartree
67	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999081097	-10.042551662 Hartree
68	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999033682	-10.035695414 Hartree
69	CR(1)C12 s(100.00%)	1.999010688	-10.043011202 Hartree
70	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999066817	-10.036872222 Hartree
71	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999098524	-10.039514608 Hartree
72	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999096398	-10.039952122 Hartree
73	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999105999	-10.040388516 Hartree
74	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999052508	-10.036746724 Hartree
75	RY*(1)C1 s(0.90%)p99.99(95.02%)d4.52(4.08%)	0.003073149	0.786660869 Hartree
76	RY*(2)C1 s(2.75%)p31.36(86.18%)d4.03(11.07%)	0.002228083	0.890100652 Hartree
77	RY*(3)C1 s(0.00%)p1.00(81.12%)d0.23(18.88%)	0.001849036	1.134340871 Hartree
78	RY*(4)C1 s(0.00%)p1.00(0.45%)d99.99(99.55%)	0.000420883	1.883648223 Hartree
79	RY*(5)C1 s(86.35%)p0.09(7.81%)d0.07(5.84%)	0.000304330	1.363793333 Hartree
80	RY*(6)C1 s(19.63%)p0.33(6.50%)d3.76(73.86%)	0.000069961	2.308468134 Hartree
81	RY*(7)C1 s(8.28%)p0.27(2.21%)d10.81(89.51%)	0.000030792	2.351569391 Hartree
82	RY*(8)C1 s(0.00%)p1.00(18.52%)d4.40(81.48%)	0.000017040	1.814056939 Hartree
83	RY*(9)C1 s(81.65%)p0.03(2.32%)d0.20(16.03%)	0.000003035	3.816365265 Hartree
84	RY*(10)C1 s(0.38%)p0.34(0.13%)d99.99(99.48%)	0.000004685	2.115008967 Hartree
85	RY*(1)C2 s(1.26%)p75.31(94.67%)d3.24(4.07%)	0.003188857	0.768096568 Hartree
86	RY*(2)C2 s(3.92%)p21.52(84.39%)d2.98(11.69%)	0.002177643	0.909482760 Hartree
87	RY*(3)C2 s(0.00%)p1.00(81.79%)d0.22(18.21%)	0.001868737	1.125506458 Hartree
88	RY*(4)C2 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000383230	1.878090821 Hartree
89	RY*(5)C2 s(83.30%)p0.12(10.30%)d0.08(6.40%)	0.000213453	1.336350343 Hartree
90	RY*(6)C2 s(22.20%)p0.27(6.00%)d3.23(71.80%)	0.000069804	2.302846676 Hartree
91	RY*(7)C2 s(7.51%)p0.30(2.28%)d12.01(90.20%)	0.000032052	2.349286743 Hartree
92	RY*(8)C2 s(0.00%)p1.00(18.07%)d4.53(81.93%)	0.000014976	1.830106958 Hartree
93	RY*(9)C2 s(80.94%)p0.03(2.36%)d0.21(16.69%)	0.000002997	3.791562906 Hartree
94	RY*(10)C2 s(0.83%)p0.18(0.15%)d99.99(99.02%)	0.000003868	2.119557925 Hartree
95	RY*(1)C3 s(1.91%)p46.91(89.51%)d4.50(8.58%)	0.004063621	1.148004662 Hartree
96	RY*(2)C3 s(3.21%)p29.42(94.41%)d0.74(2.38%)	0.003023176	0.805854407 Hartree
97	RY*(3)C3 s(0.00%)p1.00(85.34%)d0.17(14.66%)	0.002102588	0.805975745 Hartree
98	RY*(4)C3 s(82.86%)p0.04(3.66%)d0.16(13.49%)	0.000453489	1.192397891 Hartree
99	RY*(5)C3 s(29.96%)p0.06(1.92%)d2.27(68.11%)	0.000079894	2.401350239 Hartree
100	RY*(6)C3 s(22.29%)p0.32(7.08%)d3.17(70.62%)	0.000041527	2.611598795 Hartree
101	RY*(7)C3 s(0.00%)p1.00(0.74%)d99.99(99.26%)	0.000010190	1.821235158 Hartree
102	RY*(8)C3 s(0.00%)p1.00(13.98%)d6.15(86.02%)	0.000009086	1.803125717 Hartree
103	RY*(9)C3 s(59.68%)p0.06(3.41%)d0.62(36.90%)	0.000004516	3.476147141 Hartree
104	RY*(10)C3 s(0.10%)p1.20(0.12%)d99.99(99.78%)	0.000011198	2.229781297 Hartree
105	RY*(1)C4 s(0.13%)p99.99(91.96%)d62.91(7.91%)	0.003733915	1.119627844 Hartree
106	RY*(2)C4 s(20.88%)p3.78(78.83%)d0.01(0.29%)	0.001181229	0.693027401 Hartree
107	RY*(3)C4 s(0.00%)p1.00(86.42%)d0.16(13.58%)	0.000065648	0.742482880 Hartree
108	RY*(4)C4 s(99.96%)p0.00(0.04%)d0.00(0.00%)	0.000008069	3.880297599 Hartree
109	RY*(5)C4 s(78.63%)p0.27(21.29%)d0.00(0.09%)	0.000012116	1.038325046 Hartree
110	RY*(6)C4 s(0.00%)p1.00(0.62%)d99.99(99.37%)	0.000009714	2.291337303 Hartree
111	RY*(7)C4 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000000238	1.783152843 Hartree
112	RY*(8)C4 s(0.00%)p1.00(13.08%)d6.65(86.92%)	0.000002105	1.700322040 Hartree
113	RY*(9)C4 s(0.34%)p21.37(7.37%)d99.99(92.29%)	0.000008867	2.130333492 Hartree
114	RY*(10)C4 s(0.06%)p0.72(0.04%)d99.99(99.89%)	0.000008936	2.143751384 Hartree
115	RY*(1)H5 s(100.00%)	0.000704780	0.608395446 Hartree
116	RY*(1)H6 s(100.00%)	0.000923195	0.614447077 Hartree
117	RY*(1)H7 s(100.00%)	0.001196057	0.620498417 Hartree
118	RY*(1)H8 s(100.00%)	0.001553098	0.660718837 Hartree
119	RY*(1)H9 s(100.00%)	0.001553098	0.660718837 Hartree
120	RY*(1)C10 s(2.32%)p38.65(89.72%)d3.43(7.96%)	0.003791336	1.175096730 Hartree
121	RY*(2)C10 s(2.11%)p44.78(94.61%)d1.55(3.28%)	0.002727647	0.903311221 Hartree
122	RY*(3)C10 s(0.00%)p1.00(89.55%)d0.12(10.45%)	0.002323836	0.753384085 Hartree
123	RY*(4)C10 s(87.26%)p0.06(4.90%)d0.09(7.84%)	0.000516867	1.190059962 Hartree
124	RY*(5)C10 s(0.00%)p1.00(9.67%)d9.34(90.33%)	0.000099516	1.855554534 Hartree
125	RY*(6)C10 s(36.93%)p0.09(3.15%)d1.62(59.92%)	0.000092785	2.691309931 Hartree
126	RY*(7)C10 s(1.82%)p2.81(5.11%)d51.17(93.07%)	0.000053079	2.274245699 Hartree
127	RY*(8)C10 s(69.45%)p0.04(2.60%)d0.40(27.94%)	0.000005216	3.664267423 Hartree
128	RY*(9)C10 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000009894	1.827910748 Hartree
129	RY*(10)C10 s(0.10%)p0.49(0.05%)d99.99(99.85%)	0.000012894	2.231277113 Hartree
130	RY*(1)C11 s(0.73%)p99.99(93.99%)d7.18(5.27%)	0.005791353	1.227540400 Hartree
131	RY*(2)C11 s(2.18%)p43.27(94.21%)d1.66(3.62%)	0.002946670	0.889949133 Hartree
132	RY*(3)C11 s(0.00%)p1.00(34.94%)d1.86(65.06%)	0.000771620	1.495888482 Hartree
133	RY*(4)C11 s(92.63%)p0.03(2.92%)d0.05(4.44%)	0.000392513	1.288900927 Hartree
134	RY*(5)C11 s(0.00%)p1.00(64.95%)d0.54(35.05%)	0.000082618	1.103674521 Hartree
135	RY*(6)C11 s(12.79%)p0.28(3.53%)d6.54(83.68%)	0.000060417	2.385404768 Hartree
136	RY*(7)C11 s(59.95%)p0.03(1.67%)d0.64(38.38%)	0.000043291	3.221357251 Hartree
137	RY*(8)C11 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000011324	1.805646224 Hartree
138	RY*(9)C11 s(13.56%)p0.28(3.79%)d6.10(82.65%)	0.000014438	2.735278007 Hartree
139	RY*(10)C11 s(18.14%)p0.00(0.04%)d4.51(81.82%)	0.000011037	2.578116869 Hartree
140	RY*(1)C12 s(0.27%)p99.99(96.25%)d13.09(3.49%)	0.006166979	1.207094720 Hartree
141	RY*(2)C12 s(1.17%)p79.30(93.08%)d4.89(5.74%)	0.005187009	1.309880159 Hartree
142	RY*(3)C12 s(0.00%)p1.00(16.92%)d4.91(83.08%)	0.000739284	1.711796663 Hartree
143	RY*(4)C12 s(0.00%)p1.00(9.07%)d10.02(90.93%)	0.000598256	1.819314696 Hartree
144	RY*(5)C12 s(96.54%)p0.02(1.55%)d0.02(1.91%)	0.000318237	1.175227053 Hartree
145	RY*(6)C12 s(0.00%)p1.00(74.03%)d0.35(25.97%)	0.000262458	1.014083290 Hartree
146	RY*(7)C12 s(12.02%)p0.25(2.95%)d7.07(85.02%)	0.000145771	2.534669929 Hartree
147	RY*(8)C12 s(17.80%)p0.20(3.63%)d4.41(78.57%)	0.000078163	2.730136484 Hartree
148	RY*(9)C12 s(43.72%)p0.06(2.57%)d1.23(53.71%)	0.000052970	3.168218326 Hartree
149	RY*(10)C12 s(28.52%)p0.00(0.03%)d2.51(71.45%)	0.000009158	2.787412179 Hartree
150	RY*(1)C13 s(0.08%)p99.99(92.78%)d85.18(7.14%)	0.004884898	1.299182664 Hartree
151	RY*(2)C13 s(0.06%)p99.99(97.05%)d46.21(2.89%)	0.002429164	0.796824603 Hartree
152	RY*(3)C13 s(0.00%)p1.00(5.59%)d16.89(94.41%)	0.000623117	1.880531955 Hartree
153	RY*(4)C13 s(0.00%)p1.00(88.61%)d0.13(11.39%)	0.000493888	0.752830697 Hartree
154	RY*(5)C13 s(96.86%)p0.00(0.18%)d0.03(2.96%)	0.000251758	1.098034102 Hartree
155	RY*(6)C13 s(4.19%)p0.58(2.42%)d22.27(93.38%)	0.000088576	2.407942366 Hartree
156	RY*(7)C13 s(57.32%)p0.02(1.35%)d0.72(41.34%)	0.000048144	3.351589606 Hartree
157	RY*(8)C13 s(0.00%)p1.00(5.84%)d16.12(94.16%)	0.000017937	1.759650746 Hartree
158	RY*(9)C13 s(8.18%)p0.77(6.26%)d10.46(85.56%)	0.000016080	2.473689029 Hartree
159	RY*(10)C13 s(33.34%)p0.00(0.05%)d2.00(66.61%)	0.000009136	2.859915532 Hartree
160	RY*(1)C14 s(0.25%)p99.99(92.44%)d29.38(7.32%)	0.004831348	1.277945126 Hartree
161	RY*(2)C14 s(0.28%)p99.99(98.31%)d5.02(1.41%)	0.002917147	0.714862677 Hartree
162	RY*(3)C14 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000652186	1.950864967 Hartree
163	RY*(4)C14 s(0.00%)p1.00(88.83%)d0.13(11.17%)	0.000390690	0.731459444 Hartree
164	RY*(5)C14 s(97.40%)p0.00(0.30%)d0.02(2.30%)	0.000252703	1.165895683 Hartree
165	RY*(6)C14 s(0.15%)p9.50(1.44%)d99.99(98.41%)	0.000100777	2.375379720 Hartree
166	RY*(7)C14 s(55.57%)p0.01(0.36%)d0.79(44.07%)	0.000046041	3.438017919 Hartree
167	RY*(8)C14 s(7.42%)p0.97(7.23%)d11.51(85.36%)	0.000012690	2.192109134 Hartree
168	RY*(9)C14 s(0.00%)p1.00(11.06%)d8.04(88.94%)	0.000001347	1.701098152 Hartree
169	RY*(10)C14 s(38.97%)p0.00(0.02%)d1.57(61.01%)	0.000007574	2.949647147 Hartree
170	RY*(1)C15 s(0.42%)p99.99(91.82%)d18.65(7.77%)	0.004703982	1.282585763 Hartree
171	RY*(2)C15 s(0.00%)p1.00(98.57%)d0.01(1.43%)	0.002675756	0.708822196 Hartree
172	RY*(3)C15 s(0.00%)p1.00(19.05%)d4.25(80.95%)	0.000613678	1.689470200 Hartree
173	RY*(4)C15 s(0.00%)p1.00(71.99%)d0.39(28.01%)	0.000551113	0.968250772 Hartree
174	RY*(5)C15 s(96.53%)p0.00(0.06%)d0.04(3.41%)	0.000213323	1.143379649 Hartree
175	RY*(6)C15 s(0.04%)p37.36(1.47%)d99.99(98.49%)	0.000100103	2.371695927 Hartree
176	RY*(7)C15 s(52.94%)p0.00(0.17%)d0.89(46.89%)	0.000046824	3.394477046 Hartree
177	RY*(8)C15 s(5.53%)p1.44(7.99%)d15.62(86.47%)	0.000012965	2.142350718 Hartree
178	RY*(9)C15 s(0.00%)p1.00(8.99%)d10.12(91.01%)	0.000000798	1.724674219 Hartree
179	RY*(10)C15 s(44.58%)p0.00(0.02%)d1.24(55.40%)	0.000005162	3.040558940 Hartree
180	RY*(1)C16 s(0.30%)p99.99(92.49%)d24.33(7.21%)	0.004881938	1.276278451 Hartree
181	RY*(2)C16 s(0.33%)p99.99(98.26%)d4.36(1.42%)	0.002906522	0.719468632 Hartree
182	RY*(3)C16 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.000668475	1.951040091 Hartree
183	RY*(4)C16 s(0.00%)p1.00(88.24%)d0.13(11.76%)	0.000367090	0.737912880 Hartree
184	RY*(5)C16 s(97.48%)p0.00(0.34%)d0.02(2.19%)	0.000270161	1.145060895 Hartree
185	RY*(6)C16 s(0.21%)p7.01(1.47%)d99.99(98.32%)	0.000104275	2.371695769 Hartree
186	RY*(7)C16 s(54.77%)p0.01(0.32%)d0.82(44.91%)	0.000046498	3.433931726 Hartree
187	RY*(8)C16 s(6.64%)p1.08(7.19%)d12.98(86.17%)	0.000013045	2.197380201 Hartree
188	RY*(9)C16 s(0.00%)p1.00(11.57%)d7.64(88.43%)	0.000002846	1.693998514 Hartree
189	RY*(10)C16 s(40.32%)p0.00(0.03%)d1.48(59.65%)	0.000006353	2.967207070 Hartree
190	RY*(1)C17 s(0.09%)p99.99(92.48%)d83.32(7.43%)	0.004540162	1.298236826 Hartree
191	RY*(2)C17 s(0.08%)p99.99(97.64%)d29.21(2.28%)	0.002489708	0.816832135 Hartree
192	RY*(3)C17 s(0.00%)p1.00(5.65%)d16.69(94.35%)	0.000583129	1.879869337 Hartree
193	RY*(4)C17 s(0.00%)p1.00(86.25%)d0.16(13.75%)	0.000422250	0.779422659 Hartree
194	RY*(5)C17 s(97.79%)p0.00(0.16%)d0.02(2.05%)	0.000260855	1.112998297 Hartree
195	RY*(6)C17 s(6.20%)p0.33(2.02%)d14.81(91.78%)	0.000093752	2.465447680 Hartree
196	RY*(7)C17 s(61.66%)p0.01(0.38%)d0.62(37.97%)	0.000042534	3.535957337 Hartree
197	RY*(8)C17 s(1.49%)p4.82(7.17%)d61.45(91.34%)	0.000040290	2.262549929 Hartree
198	RY*(9)C17 s(0.00%)p1.00(8.14%)d11.29(91.86%)	0.000013305	1.740835125 Hartree
199	RY*(10)C17 s(32.75%)p0.01(0.24%)d2.05(67.01%)	0.000008755	2.854658475 Hartree
200	RY*(1)H18 s(100.00%)	0.000980843	0.633281865 Hartree
201	RY*(1)H19 s(100.00%)	0.000863377	0.567815331 Hartree
202	RY*(1)H20 s(100.00%)	0.000828007	0.567070249 Hartree
203	RY*(1)H21 s(100.00%)	0.000862521	0.567602879 Hartree
204	RY*(1)H22 s(100.00%)	0.001093308	0.585010477 Hartree
205	RY*(1)H23 s(100.00%)	0.001422979	0.618591472 Hartree
206	RY*(1)H24 s(100.00%)	0.001161826	0.687047599 Hartree
207	RY*(1)H25 s(100.00%)	0.001590056	0.661807176 Hartree
208	RY*(1)H26 s(100.00%)	0.001590056	0.661807176 Hartree

Natural Bond Orbitals

Display Range		- / 208
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	4080, 4081	1.986058951	-0.586379122 Hartree
2	BD(1)C1-C10	4082, 4083	1.981486611	-0.607351662 Hartree
3	BD(1)C1-H25	4084, 4085	1.973662999	-0.486552576 Hartree
4	BD(1)C1-H26	4086, 4087	1.973662999	-0.486552576 Hartree
5	BD(1)C2-C3	4088, 4089	1.982903726	-0.606908669 Hartree
6	BD(1)C2-H8	4090, 4091	1.974648085	-0.486163927 Hartree
7	BD(1)C2-H9	4092, 4093	1.974648086	-0.486163927 Hartree
8	BD(1)C3-C4	4094, 4095	1.990965084	-0.730306045 Hartree
9	BD(2)C3-C4	4096, 4097	1.987153824	-0.260549457 Hartree
10	BD(1)C3-H7	4098, 4099	1.980353831	-0.506016067 Hartree
11	BD(1)C4-H5	4100, 4101	1.985656985	-0.510223706 Hartree
12	BD(1)C4-H6	4102, 4103	1.986425696	-0.510217080 Hartree
13	BD(1)C10-C11	4104, 4105	1.984017157	-0.724920482 Hartree
14	BD(2)C10-C11	4106, 4107	1.919393829	-0.256605290 Hartree
15	BD(1)C10-H24	4108, 4109	1.979089824	-0.509392241 Hartree
16	BD(1)C11-C12	4110, 4111	1.975756983	-0.639858428 Hartree
17	BD(1)C11-H23	4112, 4113	1.977374880	-0.500872913 Hartree
18	BD(1)C12-C13	4114, 4115	1.975422184	-0.673786312 Hartree
19	BD(2)C12-C13	4116, 4117	1.629977475	-0.232470445 Hartree
20	BD(1)C12-C17	4118, 4119	1.974363727	-0.674233598 Hartree
21	BD(1)C13-C14	4120, 4121	1.980596820	-0.682801488 Hartree
22	BD(1)C13-H22	4122, 4123	1.982260498	-0.510811921 Hartree
23	BD(1)C14-C15	4124, 4125	1.980750524	-0.681659999 Hartree
24	BD(2)C14-C15	4126, 4127	1.665906669	-0.237658637 Hartree
25	BD(1)C14-H21	4128, 4129	1.982727586	-0.512769837 Hartree
26	BD(1)C15-C16	4130, 4131	1.980775835	-0.679750356 Hartree
27	BD(1)C15-H20	4132, 4133	1.983260283	-0.513727734 Hartree
28	BD(1)C16-C17	4134, 4135	1.980255980	-0.684124582 Hartree
29	BD(2)C16-C17	4136, 4137	1.686057827	-0.239147829 Hartree
30	BD(1)C16-H19	4138, 4139	1.982796679	-0.512548271 Hartree
31	BD(1)C17-H18	4140, 4141	1.981466611	-0.512224153 Hartree
32	CR(1)C1	4142	1.999309565	-10.053391165 Hartree
33	CR(1)C2	4143	1.999298841	-10.052079585 Hartree
34	CR(1)C3	4144	1.999123891	-10.045123664 Hartree
35	CR(1)C4	4145	1.999110719	-10.036239282 Hartree
36	CR(1)C10	4146	1.999081097	-10.042551662 Hartree
37	CR(1)C11	4147	1.999033682	-10.035695414 Hartree
38	CR(1)C12	4148	1.999010688	-10.043011202 Hartree
39	CR(1)C13	4149	1.999066817	-10.036872222 Hartree
40	CR(1)C14	4150	1.999098524	-10.039514608 Hartree
41	CR(1)C15	4151	1.999096398	-10.039952122 Hartree
42	CR(1)C16	4152	1.999105999	-10.040388516 Hartree
43	CR(1)C17	4153	1.999052508	-10.036746724 Hartree
44	RY*(1)C1	4154	0.003073149	0.786660869 Hartree
45	RY*(2)C1	4155	0.002228083	0.890100652 Hartree
46	RY*(3)C1	4156	0.001849036	1.134340871 Hartree
47	RY*(4)C1	4157	0.000420883	1.883648223 Hartree
48	RY*(5)C1	4158	0.000304330	1.363793333 Hartree
49	RY*(6)C1	4159	0.000069961	2.308468134 Hartree
50	RY*(7)C1	4160	0.000030792	2.351569391 Hartree
51	RY*(8)C1	4161	0.000017040	1.814056939 Hartree
52	RY*(9)C1	4162	0.000003035	3.816365265 Hartree
53	RY*(10)C1	4163	0.000004685	2.115008967 Hartree
54	RY*(1)C2	4164	0.003188857	0.768096568 Hartree
55	RY*(2)C2	4165	0.002177643	0.909482760 Hartree
56	RY*(3)C2	4166	0.001868737	1.125506458 Hartree
57	RY*(4)C2	4167	0.000383230	1.878090821 Hartree
58	RY*(5)C2	4168	0.000213453	1.336350343 Hartree
59	RY*(6)C2	4169	0.000069804	2.302846676 Hartree
60	RY*(7)C2	4170	0.000032052	2.349286743 Hartree
61	RY*(8)C2	4171	0.000014976	1.830106958 Hartree
62	RY*(9)C2	4172	0.000002997	3.791562906 Hartree
63	RY*(10)C2	4173	0.000003868	2.119557925 Hartree
64	RY*(1)C3	4174	0.004063621	1.148004662 Hartree
65	RY*(2)C3	4175	0.003023176	0.805854407 Hartree
66	RY*(3)C3	4176	0.002102588	0.805975745 Hartree
67	RY*(4)C3	4177	0.000453489	1.192397891 Hartree
68	RY*(5)C3	4178	0.000079894	2.401350239 Hartree
69	RY*(6)C3	4179	0.000041527	2.611598795 Hartree
70	RY*(7)C3	4180	0.000010190	1.821235158 Hartree
71	RY*(8)C3	4181	0.000009086	1.803125717 Hartree
72	RY*(9)C3	4182	0.000004516	3.476147141 Hartree
73	RY*(10)C3	4183	0.000011198	2.229781297 Hartree
74	RY*(1)C4	4184	0.003733915	1.119627844 Hartree
75	RY*(2)C4	4185	0.001181229	0.693027401 Hartree
76	RY*(3)C4	4186	0.000065648	0.742482880 Hartree
77	RY*(4)C4	4187	0.000008069	3.880297599 Hartree
78	RY*(5)C4	4188	0.000012116	1.038325046 Hartree
79	RY*(6)C4	4189	0.000009714	2.291337303 Hartree
80	RY*(7)C4	4190	0.000000238	1.783152843 Hartree
81	RY*(8)C4	4191	0.000002105	1.700322040 Hartree
82	RY*(9)C4	4192	0.000008867	2.130333492 Hartree
83	RY*(10)C4	4193	0.000008936	2.143751384 Hartree
84	RY*(1)H5	4194	0.000704780	0.608395446 Hartree
85	RY*(1)H6	4195	0.000923195	0.614447077 Hartree
86	RY*(1)H7	4196	0.001196057	0.620498417 Hartree
87	RY*(1)H8	4197	0.001553098	0.660718837 Hartree
88	RY*(1)H9	4198	0.001553098	0.660718837 Hartree
89	RY*(1)C10	4199	0.003791336	1.175096730 Hartree
90	RY*(2)C10	4200	0.002727647	0.903311221 Hartree
91	RY*(3)C10	4201	0.002323836	0.753384085 Hartree
92	RY*(4)C10	4202	0.000516867	1.190059962 Hartree
93	RY*(5)C10	4203	0.000099516	1.855554534 Hartree
94	RY*(6)C10	4204	0.000092785	2.691309931 Hartree
95	RY*(7)C10	4205	0.000053079	2.274245699 Hartree
96	RY*(8)C10	4206	0.000005216	3.664267423 Hartree
97	RY*(9)C10	4207	0.000009894	1.827910748 Hartree
98	RY*(10)C10	4208	0.000012894	2.231277113 Hartree
99	RY*(1)C11	4209	0.005791353	1.227540400 Hartree
100	RY*(2)C11	4210	0.002946670	0.889949133 Hartree
101	RY*(3)C11	4211	0.000771620	1.495888482 Hartree
102	RY*(4)C11	4212	0.000392513	1.288900927 Hartree
103	RY*(5)C11	4213	0.000082618	1.103674521 Hartree
104	RY*(6)C11	4214	0.000060417	2.385404768 Hartree
105	RY*(7)C11	4215	0.000043291	3.221357251 Hartree
106	RY*(8)C11	4216	0.000011324	1.805646224 Hartree
107	RY*(9)C11	4217	0.000014438	2.735278007 Hartree
108	RY*(10)C11	4218	0.000011037	2.578116869 Hartree
109	RY*(1)C12	4219	0.006166979	1.207094720 Hartree
110	RY*(2)C12	4220	0.005187009	1.309880159 Hartree
111	RY*(3)C12	4221	0.000739284	1.711796663 Hartree
112	RY*(4)C12	4222	0.000598256	1.819314696 Hartree
113	RY*(5)C12	4223	0.000318237	1.175227053 Hartree
114	RY*(6)C12	4224	0.000262458	1.014083290 Hartree
115	RY*(7)C12	4225	0.000145771	2.534669929 Hartree
116	RY*(8)C12	4226	0.000078163	2.730136484 Hartree
117	RY*(9)C12	4227	0.000052970	3.168218326 Hartree
118	RY*(10)C12	4228	0.000009158	2.787412179 Hartree
119	RY*(1)C13	4229	0.004884898	1.299182664 Hartree
120	RY*(2)C13	4230	0.002429164	0.796824603 Hartree
121	RY*(3)C13	4231	0.000623117	1.880531955 Hartree
122	RY*(4)C13	4232	0.000493888	0.752830697 Hartree
123	RY*(5)C13	4233	0.000251758	1.098034102 Hartree
124	RY*(6)C13	4234	0.000088576	2.407942366 Hartree
125	RY*(7)C13	4235	0.000048144	3.351589606 Hartree
126	RY*(8)C13	4236	0.000017937	1.759650746 Hartree
127	RY*(9)C13	4237	0.000016080	2.473689029 Hartree
128	RY*(10)C13	4238	0.000009136	2.859915532 Hartree
129	RY*(1)C14	4239	0.004831348	1.277945126 Hartree
130	RY*(2)C14	4240	0.002917147	0.714862677 Hartree
131	RY*(3)C14	4241	0.000652186	1.950864967 Hartree
132	RY*(4)C14	4242	0.000390690	0.731459444 Hartree
133	RY*(5)C14	4243	0.000252703	1.165895683 Hartree
134	RY*(6)C14	4244	0.000100777	2.375379720 Hartree
135	RY*(7)C14	4245	0.000046041	3.438017919 Hartree
136	RY*(8)C14	4246	0.000012690	2.192109134 Hartree
137	RY*(9)C14	4247	0.000001347	1.701098152 Hartree
138	RY*(10)C14	4248	0.000007574	2.949647147 Hartree
139	RY*(1)C15	4249	0.004703982	1.282585763 Hartree
140	RY*(2)C15	4250	0.002675756	0.708822196 Hartree
141	RY*(3)C15	4251	0.000613678	1.689470200 Hartree
142	RY*(4)C15	4252	0.000551113	0.968250772 Hartree
143	RY*(5)C15	4253	0.000213323	1.143379649 Hartree
144	RY*(6)C15	4254	0.000100103	2.371695927 Hartree
145	RY*(7)C15	4255	0.000046824	3.394477046 Hartree
146	RY*(8)C15	4256	0.000012965	2.142350718 Hartree
147	RY*(9)C15	4257	0.000000798	1.724674219 Hartree
148	RY*(10)C15	4258	0.000005162	3.040558940 Hartree
149	RY*(1)C16	4259	0.004881938	1.276278451 Hartree
150	RY*(2)C16	4260	0.002906522	0.719468632 Hartree
151	RY*(3)C16	4261	0.000668475	1.951040091 Hartree
152	RY*(4)C16	4262	0.000367090	0.737912880 Hartree
153	RY*(5)C16	4263	0.000270161	1.145060895 Hartree
154	RY*(6)C16	4264	0.000104275	2.371695769 Hartree
155	RY*(7)C16	4265	0.000046498	3.433931726 Hartree
156	RY*(8)C16	4266	0.000013045	2.197380201 Hartree
157	RY*(9)C16	4267	0.000002846	1.693998514 Hartree
158	RY*(10)C16	4268	0.000006353	2.967207070 Hartree
159	RY*(1)C17	4269	0.004540162	1.298236826 Hartree
160	RY*(2)C17	4270	0.002489708	0.816832135 Hartree
161	RY*(3)C17	4271	0.000583129	1.879869337 Hartree
162	RY*(4)C17	4272	0.000422250	0.779422659 Hartree
163	RY*(5)C17	4273	0.000260855	1.112998297 Hartree
164	RY*(6)C17	4274	0.000093752	2.465447680 Hartree
165	RY*(7)C17	4275	0.000042534	3.535957337 Hartree
166	RY*(8)C17	4276	0.000040290	2.262549929 Hartree
167	RY*(9)C17	4277	0.000013305	1.740835125 Hartree
168	RY*(10)C17	4278	0.000008755	2.854658475 Hartree
169	RY*(1)H18	4279	0.000980843	0.633281865 Hartree
170	RY*(1)H19	4280	0.000863377	0.567815331 Hartree
171	RY*(1)H20	4281	0.000828007	0.567070249 Hartree
172	RY*(1)H21	4282	0.000862521	0.567602879 Hartree
173	RY*(1)H22	4283	0.001093308	0.585010477 Hartree
174	RY*(1)H23	4284	0.001422979	0.618591472 Hartree
175	RY*(1)H24	4285	0.001161826	0.687047599 Hartree
176	RY*(1)H25	4286	0.001590056	0.661807176 Hartree
177	RY*(1)H26	4287	0.001590056	0.661807176 Hartree
178	BD*(1)C1-C2		0.007864221	0.394009088 Hartree
179	BD*(1)C1-C10		0.013143622	0.434713409 Hartree
180	BD*(1)C1-H25		0.016152731	0.446871348 Hartree
181	BD*(1)C1-H26		0.016152731	0.446871348 Hartree
182	BD*(1)C2-C3		0.017125307	0.431656873 Hartree
183	BD*(1)C2-H8		0.015187890	0.448774306 Hartree
184	BD*(1)C2-H9		0.015187890	0.448774306 Hartree
185	BD*(1)C3-C4		0.007930754	0.686334035 Hartree
186	BD*(2)C3-C4		0.024188633	0.058510592 Hartree
187	BD*(1)C3-H7		0.016955779	0.475266135 Hartree
188	BD*(1)C4-H5		0.007108534	0.484388259 Hartree
189	BD*(1)C4-H6		0.010462414	0.476636717 Hartree
190	BD*(1)C10-C11		0.012248821	0.685105030 Hartree
191	BD*(2)C10-C11		0.085735560	0.062592228 Hartree
192	BD*(1)C10-H24		0.017968713	0.472388344 Hartree
193	BD*(1)C11-C12		0.023274336	0.503354776 Hartree
194	BD*(1)C11-H23		0.016010845	0.463297672 Hartree
195	BD*(1)C12-C13		0.020454273	0.578473700 Hartree
196	BD*(2)C12-C13		0.370978097	0.046224184 Hartree
197	BD*(1)C12-C17		0.024198714	0.578461632 Hartree
198	BD*(1)C13-C14		0.014171075	0.593763554 Hartree
199	BD*(1)C13-H22		0.012988626	0.474799774 Hartree
200	BD*(1)C14-C15		0.015677818	0.590058930 Hartree
201	BD*(2)C14-C15		0.334338100	0.043657716 Hartree
202	BD*(1)C14-H21		0.012174688	0.480000145 Hartree
203	BD*(1)C15-C16		0.015860301	0.585064272 Hartree
204	BD*(1)C15-H20		0.012142831	0.481038458 Hartree
205	BD*(1)C16-C17		0.014123552	0.598267524 Hartree
206	BD*(2)C16-C17		0.310122763	0.045411352 Hartree
207	BD*(1)C16-H19		0.012150026	0.479815415 Hartree
208	BD*(1)C17-H18		0.013465948	0.479604664 Hartree

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THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE

WebMO Job Summary

610657: C12H14, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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