WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₉H₁₄
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-351.322186505 Hartree
Dipole Moment	0.2452 Debye
Server	default (2770083)
CPU time	144.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.1633808	0.07216261591
b	1.5915630	0.05308882720
c	1.0233447	0.03413510489

Molecular Orbitals

Display Range		- / 163
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18696 Hartree
2	-	2	-10.18524 Hartree
3	-	2	-10.18478 Hartree
4	-	2	-10.18235 Hartree
5	-	2	-10.18118 Hartree
6	-	2	-10.17751 Hartree
7	-	2	-10.17585 Hartree
8	-	2	-10.17503 Hartree
9	-	2	-10.17421 Hartree
10	-	2	-0.81871 Hartree
11	-	2	-0.77550 Hartree
12	-	2	-0.77358 Hartree
13	-	2	-0.69206 Hartree
14	-	2	-0.68871 Hartree
15	-	2	-0.60701 Hartree
16	-	2	-0.59370 Hartree
17	-	2	-0.51479 Hartree
18	-	2	-0.51285 Hartree
19	-	2	-0.48804 Hartree
20	-	2	-0.45451 Hartree
21	-	2	-0.42624 Hartree
22	-	2	-0.42234 Hartree
23	-	2	-0.41140 Hartree
24	-	2	-0.40967 Hartree
25	-	2	-0.38598 Hartree
26	-	2	-0.37151 Hartree
27	-	2	-0.35729 Hartree
28	-	2	-0.35046 Hartree
29	-	2	-0.33412 Hartree
30	-	2	-0.32449 Hartree
31	-	2	-0.30659 Hartree
32	-	2	-0.29641 Hartree
33	-	2	-0.23349 Hartree
34	-	2	-0.22863 Hartree
35	-	0	0.01635 Hartree
36	-	0	0.03656 Hartree
37	-	0	0.07023 Hartree
38	-	0	0.09648 Hartree
39	-	0	0.10696 Hartree
40	-	0	0.11513 Hartree
41	-	0	0.12652 Hartree
42	-	0	0.15424 Hartree
43	-	0	0.15626 Hartree
44	-	0	0.16900 Hartree
45	-	0	0.18720 Hartree
46	-	0	0.19108 Hartree
47	-	0	0.20620 Hartree
48	-	0	0.20734 Hartree
49	-	0	0.21531 Hartree
50	-	0	0.23120 Hartree
51	-	0	0.23934 Hartree
52	-	0	0.25582 Hartree
53	-	0	0.26655 Hartree
54	-	0	0.29417 Hartree
55	-	0	0.30978 Hartree
56	-	0	0.34797 Hartree
57	-	0	0.36401 Hartree
58	-	0	0.41312 Hartree
59	-	0	0.43011 Hartree
60	-	0	0.48188 Hartree
61	-	0	0.52146 Hartree
62	-	0	0.52479 Hartree
63	-	0	0.54629 Hartree
64	-	0	0.55189 Hartree
65	-	0	0.57729 Hartree
66	-	0	0.59770 Hartree
67	-	0	0.60436 Hartree
68	-	0	0.61216 Hartree
69	-	0	0.62554 Hartree
70	-	0	0.62811 Hartree
71	-	0	0.64979 Hartree
72	-	0	0.66565 Hartree
73	-	0	0.68986 Hartree
74	-	0	0.70119 Hartree
75	-	0	0.71718 Hartree
76	-	0	0.73647 Hartree
77	-	0	0.74789 Hartree
78	-	0	0.75854 Hartree
79	-	0	0.77508 Hartree
80	-	0	0.79433 Hartree
81	-	0	0.82398 Hartree
82	-	0	0.84303 Hartree
83	-	0	0.84482 Hartree
84	-	0	0.85927 Hartree
85	-	0	0.86850 Hartree
86	-	0	0.87219 Hartree
87	-	0	0.88101 Hartree
88	-	0	0.88985 Hartree
89	-	0	0.89662 Hartree
90	-	0	0.90184 Hartree
91	-	0	0.91409 Hartree
92	-	0	0.92294 Hartree
93	-	0	0.94877 Hartree
94	-	0	0.96235 Hartree
95	-	0	0.97016 Hartree
96	-	0	0.98294 Hartree
97	-	0	0.99414 Hartree
98	-	0	1.02506 Hartree
99	-	0	1.09126 Hartree
100	-	0	1.13831 Hartree
101	-	0	1.17084 Hartree
102	-	0	1.18312 Hartree
103	-	0	1.21721 Hartree
104	-	0	1.26471 Hartree
105	-	0	1.28283 Hartree
106	-	0	1.41959 Hartree
107	-	0	1.43896 Hartree
108	-	0	1.46452 Hartree
109	-	0	1.48023 Hartree
110	-	0	1.50672 Hartree
111	-	0	1.58492 Hartree
112	-	0	1.60385 Hartree
113	-	0	1.65030 Hartree
114	-	0	1.68055 Hartree
115	-	0	1.70461 Hartree
116	-	0	1.74103 Hartree
117	-	0	1.76824 Hartree
118	-	0	1.78551 Hartree
119	-	0	1.79751 Hartree
120	-	0	1.84306 Hartree
121	-	0	1.87421 Hartree
122	-	0	1.89114 Hartree
123	-	0	1.93532 Hartree
124	-	0	1.95008 Hartree
125	-	0	1.95520 Hartree
126	-	0	1.98747 Hartree
127	-	0	2.01280 Hartree
128	-	0	2.02377 Hartree
129	-	0	2.06567 Hartree
130	-	0	2.09695 Hartree
131	-	0	2.13512 Hartree
132	-	0	2.16248 Hartree
133	-	0	2.18159 Hartree
134	-	0	2.21440 Hartree
135	-	0	2.27838 Hartree
136	-	0	2.29151 Hartree
137	-	0	2.32097 Hartree
138	-	0	2.35219 Hartree
139	-	0	2.39136 Hartree
140	-	0	2.41705 Hartree
141	-	0	2.42938 Hartree
142	-	0	2.46318 Hartree
143	-	0	2.46938 Hartree
144	-	0	2.50843 Hartree
145	-	0	2.53289 Hartree
146	-	0	2.56919 Hartree
147	-	0	2.62955 Hartree
148	-	0	2.64646 Hartree
149	-	0	2.71268 Hartree
150	-	0	2.72257 Hartree
151	-	0	2.82051 Hartree
152	-	0	2.86157 Hartree
153	-	0	2.99231 Hartree
154	-	0	3.02729 Hartree
155	-	0	4.08172 Hartree
156	-	0	4.14264 Hartree
157	-	0	4.20988 Hartree
158	-	0	4.25446 Hartree
159	-	0	4.32712 Hartree
160	-	0	4.47004 Hartree
161	-	0	4.49984 Hartree
162	-	0	4.56117 Hartree
163	-	0	4.59811 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.48963
2	C	-0.21433
3	C	-0.22657
4	C	-0.50011
5	C	-0.46593
6	C	-0.50342
7	C	-0.22250
8	C	-0.22114
9	C	-0.49494
10	H	0.24309
11	H	0.24988
12	H	0.22635
13	H	0.22623
14	H	0.24230
15	H	0.24673
16	H	0.24148
17	H	0.24362
18	H	0.24256
19	H	0.24419
20	H	0.22461
21	H	0.22405
22	H	0.24531
23	H	0.23820

Natural Atomic Orbitals

Display Range		- / 163
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999261454	-10.043499375 Hartree
2	C1 Val(2S)	1.035437635	-0.225869754 Hartree
3	C1 Ryd(3S)	0.000733420	1.394443587 Hartree
4	C1 Ryd(4S)	0.000021753	4.323223932 Hartree
5	C1 Val(2p)	1.049972959	-0.063505590 Hartree
6	C1 Ryd(3p)	0.002347056	0.642496108 Hartree
7	C1 Val(2p)	1.248401970	-0.079991954 Hartree
8	C1 Ryd(3p)	0.005468823	0.924416892 Hartree
9	C1 Val(2p)	1.143165304	-0.068373623 Hartree
10	C1 Ryd(3p)	0.001247468	0.678870884 Hartree
11	C1 Ryd(3d)	0.000338642	1.969589773 Hartree
12	C1 Ryd(3d)	0.000727764	2.245284310 Hartree
13	C1 Ryd(3d)	0.001206336	2.226225572 Hartree
14	C1 Ryd(3d)	0.000897629	2.248356439 Hartree
15	C1 Ryd(3d)	0.000402805	1.966073197 Hartree
16	C2 Cor(1S)	1.999013086	-10.028864748 Hartree
17	C2 Val(2S)	0.967922259	-0.166554656 Hartree
18	C2 Ryd(3S)	0.001156774	1.066145701 Hartree
19	C2 Ryd(4S)	0.000046649	4.249856196 Hartree
20	C2 Val(2p)	1.056811463	-0.031062613 Hartree
21	C2 Ryd(3p)	0.004398525	0.850659460 Hartree
22	C2 Val(2p)	1.166121866	-0.033480192 Hartree
23	C2 Ryd(3p)	0.003589039	0.825166632 Hartree
24	C2 Val(2p)	1.009565554	-0.075556358 Hartree
25	C2 Ryd(3p)	0.002736832	0.695586064 Hartree
26	C2 Ryd(3d)	0.000809733	2.300991651 Hartree
27	C2 Ryd(3d)	0.000459027	2.080253143 Hartree
28	C2 Ryd(3d)	0.000667370	1.988927425 Hartree
29	C2 Ryd(3d)	0.000635380	2.314574729 Hartree
30	C2 Ryd(3d)	0.000399987	2.121685108 Hartree
31	C3 Cor(1S)	1.999016318	-10.029962218 Hartree
32	C3 Val(2S)	0.968026144	-0.166162818 Hartree
33	C3 Ryd(3S)	0.001157443	1.041364492 Hartree
34	C3 Ryd(4S)	0.000042443	4.193378038 Hartree
35	C3 Val(2p)	1.153697634	-0.044412820 Hartree
36	C3 Ryd(3p)	0.004665810	0.970791545 Hartree
37	C3 Val(2p)	1.052165530	-0.016077171 Hartree
38	C3 Ryd(3p)	0.003862463	0.713807703 Hartree
39	C3 Val(2p)	1.038697440	-0.077895995 Hartree
40	C3 Ryd(3p)	0.002362148	0.698763696 Hartree
41	C3 Ryd(3d)	0.000600350	2.289543017 Hartree
42	C3 Ryd(3d)	0.000426582	1.992711211 Hartree
43	C3 Ryd(3d)	0.000687675	2.060185981 Hartree
44	C3 Ryd(3d)	0.000836307	2.344947386 Hartree
45	C3 Ryd(3d)	0.000322684	2.100563268 Hartree
46	C4 Cor(1S)	1.999287119	-10.049990890 Hartree
47	C4 Val(2S)	1.039856134	-0.234121015 Hartree
48	C4 Ryd(3S)	0.000739739	1.409211568 Hartree
49	C4 Ryd(4S)	0.000018611	4.317319566 Hartree
50	C4 Val(2p)	1.108219922	-0.070060920 Hartree
51	C4 Ryd(3p)	0.003220677	0.745121254 Hartree
52	C4 Val(2p)	1.127195962	-0.069395784 Hartree
53	C4 Ryd(3p)	0.002292761	0.678282322 Hartree
54	C4 Val(2p)	1.213085781	-0.078504428 Hartree
55	C4 Ryd(3p)	0.002597142	0.809944981 Hartree
56	C4 Ryd(3d)	0.001015748	2.176181725 Hartree
57	C4 Ryd(3d)	0.000458521	2.089181504 Hartree
58	C4 Ryd(3d)	0.000519958	1.964092233 Hartree
59	C4 Ryd(3d)	0.000563417	2.156497646 Hartree
60	C4 Ryd(3d)	0.001042510	2.221361967 Hartree
61	C5 Cor(1S)	1.999302004	-10.051295861 Hartree
62	C5 Val(2S)	1.038703019	-0.235931264 Hartree
63	C5 Ryd(3S)	0.000900721	1.440216064 Hartree
64	C5 Ryd(4S)	0.000019899	4.304863241 Hartree
65	C5 Val(2p)	1.019340787	-0.059905396 Hartree
66	C5 Ryd(3p)	0.002083211	0.673551073 Hartree
67	C5 Val(2p)	1.238656518	-0.082407001 Hartree
68	C5 Ryd(3p)	0.004294545	0.873250835 Hartree
69	C5 Val(2p)	1.157245277	-0.069652208 Hartree
70	C5 Ryd(3p)	0.001888004	0.735511911 Hartree
71	C5 Ryd(3d)	0.000405733	1.902013667 Hartree
72	C5 Ryd(3d)	0.000687246	2.240763011 Hartree
73	C5 Ryd(3d)	0.000806420	2.119504882 Hartree
74	C5 Ryd(3d)	0.000973645	2.247625044 Hartree
75	C5 Ryd(3d)	0.000626723	2.021285388 Hartree
76	C6 Cor(1S)	1.999282641	-10.051643492 Hartree
77	C6 Val(2S)	1.039045121	-0.235458670 Hartree
78	C6 Ryd(3S)	0.000805228	1.408342962 Hartree
79	C6 Ryd(4S)	0.000019030	4.311269815 Hartree
80	C6 Val(2p)	1.092571385	-0.068451494 Hartree
81	C6 Ryd(3p)	0.003327710	0.753420027 Hartree
82	C6 Val(2p)	1.178208845	-0.078055742 Hartree
83	C6 Ryd(3p)	0.002812255	0.766650243 Hartree
84	C6 Val(2p)	1.182297938	-0.076858421 Hartree
85	C6 Ryd(3p)	0.001418811	0.740469185 Hartree
86	C6 Ryd(3d)	0.001021260	2.246076267 Hartree
87	C6 Ryd(3d)	0.000623511	2.166190706 Hartree
88	C6 Ryd(3d)	0.000272562	1.892158479 Hartree
89	C6 Ryd(3d)	0.000574977	2.062330691 Hartree
90	C6 Ryd(3d)	0.001136907	2.233011844 Hartree
91	C7 Cor(1S)	1.999032688	-10.033297370 Hartree
92	C7 Val(2S)	0.966220735	-0.167231039 Hartree
93	C7 Ryd(3S)	0.001145325	1.038773167 Hartree
94	C7 Ryd(4S)	0.000041575	4.170416311 Hartree
95	C7 Val(2p)	1.141422888	-0.035305967 Hartree
96	C7 Ryd(3p)	0.004662875	1.035089616 Hartree
97	C7 Val(2p)	1.079298591	-0.024776424 Hartree
98	C7 Ryd(3p)	0.003433028	0.695736278 Hartree
99	C7 Val(2p)	1.022060571	-0.082008833 Hartree
100	C7 Ryd(3p)	0.002288974	0.659152453 Hartree
101	C7 Ryd(3d)	0.000665286	2.299614239 Hartree
102	C7 Ryd(3d)	0.000212942	1.881324981 Hartree
103	C7 Ryd(3d)	0.000630117	2.102202816 Hartree
104	C7 Ryd(3d)	0.000867509	2.353903375 Hartree
105	C7 Ryd(3d)	0.000512905	2.147250455 Hartree
106	C8 Cor(1S)	1.999024734	-10.030612532 Hartree
107	C8 Val(2S)	0.965809815	-0.165595551 Hartree
108	C8 Ryd(3S)	0.001033702	1.063097384 Hartree
109	C8 Ryd(4S)	0.000040412	4.171479227 Hartree
110	C8 Val(2p)	1.118566050	-0.030002980 Hartree
111	C8 Ryd(3p)	0.004586958	1.008129243 Hartree
112	C8 Val(2p)	1.105815301	-0.028839535 Hartree
113	C8 Ryd(3p)	0.003644390	0.717295749 Hartree
114	C8 Val(2p)	1.017286565	-0.081296082 Hartree
115	C8 Ryd(3p)	0.002455379	0.656664363 Hartree
116	C8 Ryd(3d)	0.000853793	2.334882626 Hartree
117	C8 Ryd(3d)	0.000254903	1.908540041 Hartree
118	C8 Ryd(3d)	0.000586223	2.076004987 Hartree
119	C8 Ryd(3d)	0.000675545	2.327979927 Hartree
120	C8 Ryd(3d)	0.000510850	2.160671275 Hartree
121	C9 Cor(1S)	1.999259162	-10.045562600 Hartree
122	C9 Val(2S)	1.038485277	-0.228256365 Hartree
123	C9 Ryd(3S)	0.000819527	1.403441392 Hartree
124	C9 Ryd(4S)	0.000021465	4.320512826 Hartree
125	C9 Val(2p)	1.074292473	-0.065784512 Hartree
126	C9 Ryd(3p)	0.002910656	0.706073235 Hartree
127	C9 Val(2p)	1.215114929	-0.077548900 Hartree
128	C9 Ryd(3p)	0.004336858	0.874787685 Hartree
129	C9 Val(2p)	1.155155666	-0.071770865 Hartree
130	C9 Ryd(3p)	0.000933134	0.682294039 Hartree
131	C9 Ryd(3d)	0.000589107	2.145792458 Hartree
132	C9 Ryd(3d)	0.000794888	2.221420070 Hartree
133	C9 Ryd(3d)	0.000556392	1.992758916 Hartree
134	C9 Ryd(3d)	0.000828756	2.145315013 Hartree
135	C9 Ryd(3d)	0.000843620	2.163924236 Hartree
136	H10 Val(1S)	0.755685750	0.085023265 Hartree
137	H10 Ryd(2S)	0.001227411	0.662474514 Hartree
138	H11 Val(1S)	0.748952588	0.088924654 Hartree
139	H11 Ryd(2S)	0.001171773	0.754773578 Hartree
140	H12 Val(1S)	0.772558272	0.092456330 Hartree
141	H12 Ryd(2S)	0.001095018	0.612978425 Hartree
142	H13 Val(1S)	0.772650198	0.090305742 Hartree
143	H13 Ryd(2S)	0.001124069	0.622673069 Hartree
144	H14 Val(1S)	0.756375796	0.077659954 Hartree
145	H14 Ryd(2S)	0.001326910	0.727577944 Hartree
146	H15 Val(1S)	0.751998258	0.081669683 Hartree
147	H15 Ryd(2S)	0.001271542	0.673752920 Hartree
148	H16 Val(1S)	0.757269166	0.082851783 Hartree
149	H16 Ryd(2S)	0.001254343	0.674335409 Hartree
150	H17 Val(1S)	0.755208685	0.092957623 Hartree
151	H17 Ryd(2S)	0.001170411	0.738387094 Hartree
152	H18 Val(1S)	0.756094899	0.079915003 Hartree
153	H18 Ryd(2S)	0.001346961	0.694584442 Hartree
154	H19 Val(1S)	0.754600997	0.082641254 Hartree
155	H19 Ryd(2S)	0.001208512	0.673243332 Hartree
156	H20 Val(1S)	0.774331494	0.092367632 Hartree
157	H20 Ryd(2S)	0.001055816	0.616524333 Hartree
158	H21 Val(1S)	0.774861467	0.091554592 Hartree
159	H21 Ryd(2S)	0.001091894	0.609331280 Hartree
160	H22 Val(1S)	0.753537957	0.086560395 Hartree
161	H22 Ryd(2S)	0.001152817	0.656656851 Hartree
162	H23 Val(1S)	0.760404273	0.091042300 Hartree
163	H23 Ryd(2S)	0.001392717	0.809226291 Hartree

Natural Hybrid Orbitals

Display Range		- / 163
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.66%)p2.75(73.30%)d0.00(0.05%)	1.015856382	-0.080773676 Hartree
2	BD(1)C2(C1) 2s(32.69%)p2.06(67.27%)d0.00(0.04%)	0.982724097	-0.071049226 Hartree
3	BD(1)C1(C9) 1s(27.15%)p2.68(72.81%)d0.00(0.04%)	0.993687838	-0.092627550 Hartree
4	BD(1)C9(C1) 9s(27.61%)p2.62(72.35%)d0.00(0.04%)	0.993907639	-0.095023083 Hartree
5	BD(1)C1(H22) 1s(22.92%)p3.36(77.01%)d0.00(0.06%)	1.238257323	-0.125230562 Hartree
6	BD(1)H22(C1) 22s(100.00%)	0.753536228	0.087414941 Hartree
7	BD(1)C1(H23) 1s(23.26%)p3.30(76.68%)d0.00(0.06%)	1.233843813	-0.121695293 Hartree
8	BD(1)H23(C1) 23s(100.00%)	0.760401821	0.092069414 Hartree
9	BD(1)C2(C3) 2s(39.02%)p1.56(60.95%)d0.00(0.04%)	1.002559429	-0.013376438 Hartree
10	BD(1)C3(C2) 3s(38.87%)p1.57(61.09%)d0.00(0.04%)	0.998759375	-0.012569244 Hartree
11	BD(2)C2(C3) 2s(0.01%)p99.99(99.92%)d5.24(0.07%)	1.000163508	-0.086654730 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.93%)d0.00(0.06%)	1.016907413	-0.086998019 Hartree
13	BD(1)C2(H21) 2s(28.25%)p2.54(71.69%)d0.00(0.06%)	1.220015272	-0.118446257 Hartree
14	BD(1)H21(C2) 21s(100.00%)	0.774858034	0.092697199 Hartree
15	BD(1)C3(C4) 3s(33.14%)p2.02(66.82%)d0.00(0.04%)	0.983729506	-0.073156389 Hartree
16	BD(1)C4(C3) 4s(27.55%)p2.63(72.40%)d0.00(0.05%)	1.018670520	-0.086829637 Hartree
17	BD(1)C3(H20) 3s(27.98%)p2.57(71.96%)d0.00(0.06%)	1.218172149	-0.113958172 Hartree
18	BD(1)H20(C3) 20s(100.00%)	0.774329091	0.093325191 Hartree
19	BD(1)C4(C5) 4s(28.42%)p2.52(71.54%)d0.00(0.04%)	1.004684645	-0.098215417 Hartree
20	BD(1)C5(C4) 5s(27.58%)p2.62(72.38%)d0.00(0.04%)	0.993095686	-0.093463403 Hartree
21	BD(1)C4(H18) 4s(22.71%)p3.40(77.23%)d0.00(0.06%)	1.233965013	-0.128664986 Hartree
22	BD(1)H18(C4) 18s(100.00%)	0.756089259	0.081455976 Hartree
23	BD(1)C4(H19) 4s(21.34%)p3.68(78.59%)d0.00(0.07%)	1.235209394	-0.120978114 Hartree
24	BD(1)H19(C4) 19s(100.00%)	0.754600495	0.083101766 Hartree
25	BD(1)C5(C6) 5s(27.69%)p2.61(72.26%)d0.00(0.04%)	0.992582209	-0.093711107 Hartree
26	BD(1)C6(C5) 6s(28.62%)p2.49(71.34%)d0.00(0.04%)	1.007951078	-0.100943046 Hartree
27	BD(1)C5(H16) 5s(20.89%)p3.78(79.04%)d0.00(0.07%)	1.231171734	-0.116426987 Hartree
28	BD(1)H16(C5) 16s(100.00%)	0.757268355	0.083433100 Hartree
29	BD(1)C5(H17) 5s(23.86%)p3.19(76.08%)d0.00(0.06%)	1.241240776	-0.126845384 Hartree
30	BD(1)H17(C5) 17s(100.00%)	0.755206634	0.093888292 Hartree
31	BD(1)C6(C7) 6s(27.83%)p2.59(72.12%)d0.00(0.05%)	1.020323771	-0.089312064 Hartree
32	BD(1)C7(C6) 7s(33.35%)p2.00(66.61%)d0.00(0.04%)	0.983151342	-0.075617035 Hartree
33	BD(1)C6(H14) 6s(22.67%)p3.41(77.27%)d0.00(0.06%)	1.232304476	-0.130008822 Hartree
34	BD(1)H14(C6) 14s(100.00%)	0.756369129	0.079344109 Hartree
35	BD(1)C6(H15) 6s(20.90%)p3.78(79.03%)d0.00(0.07%)	1.235617811	-0.121300577 Hartree
36	BD(1)H15(C6) 15s(100.00%)	0.751997372	0.082281611 Hartree
37	BD(1)C7(C8) 7s(39.10%)p1.56(60.86%)d0.00(0.04%)	1.001234291	-0.014749186 Hartree
38	BD(1)C8(C7) 8s(39.00%)p1.56(60.96%)d0.00(0.04%)	1.001026584	-0.014147037 Hartree
39	BD(2)C7(C8) 7s(0.05%)p99.99(99.89%)d1.36(0.06%)	1.012293145	-0.088565077 Hartree
40	BD(2)C8(C7) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.009324167	-0.087510551 Hartree
41	BD(1)C7(H13) 7s(27.50%)p2.63(72.44%)d0.00(0.06%)	1.216971205	-0.112702755 Hartree
42	BD(1)H13(C7) 13s(100.00%)	0.772648038	0.091219547 Hartree
43	BD(1)C8(C9) 8s(33.09%)p2.02(66.87%)d0.00(0.04%)	0.982858780	-0.071784284 Hartree
44	BD(1)C9(C8) 9s(27.25%)p2.67(72.71%)d0.00(0.05%)	1.017608247	-0.081698410 Hartree
45	BD(1)C8(H12) 8s(27.89%)p2.58(72.05%)d0.00(0.06%)	1.219292487	-0.114582691 Hartree
46	BD(1)H12(C8) 12s(100.00%)	0.772555552	0.093473769 Hartree
47	BD(1)C9(H10) 9s(22.09%)p3.52(77.84%)d0.00(0.06%)	1.236558368	-0.122768456 Hartree
48	BD(1)H10(C9) 10s(100.00%)	0.755684684	0.085692147 Hartree
49	BD(1)C9(H11) 9s(23.05%)p3.34(76.89%)d0.00(0.06%)	1.239184233	-0.126653450 Hartree
50	BD(1)H11(C9) 11s(100.00%)	0.748948194	0.090307309 Hartree
51	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999262061	-10.043384434 Hartree
52	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999017932	-10.029214752 Hartree
53	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999021801	-10.030366966 Hartree
54	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999286878	-10.049926980 Hartree
55	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999300670	-10.051122183 Hartree
56	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999282007	-10.051591291 Hartree
57	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999037329	-10.033728738 Hartree
58	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999029279	-10.031006858 Hartree
59	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999259009	-10.045390789 Hartree
60	RY*(1)C1 s(0.65%)p99.99(94.70%)d7.17(4.65%)	0.004626269	1.056107672 Hartree
61	RY*(2)C1 s(1.51%)p57.53(86.94%)d7.64(11.55%)	0.002399205	0.818819347 Hartree
62	RY*(3)C1 s(18.39%)p2.71(49.77%)d1.73(31.83%)	0.000593709	1.277434131 Hartree
63	RY*(4)C1 s(30.24%)p1.58(47.68%)d0.73(22.08%)	0.000500537	1.170626737 Hartree
64	RY*(5)C1 s(0.58%)p14.86(8.65%)d99.99(90.76%)	0.000291062	1.856871681 Hartree
65	RY*(6)C1 s(35.42%)p0.07(2.34%)d1.76(62.23%)	0.000199748	1.914664356 Hartree
66	RY*(7)C1 s(16.32%)p0.20(3.23%)d4.93(80.44%)	0.000067442	2.297916679 Hartree
67	RY*(8)C1 s(14.27%)p0.30(4.23%)d5.71(81.50%)	0.000030020	2.214089887 Hartree
68	RY*(9)C1 s(77.66%)p0.02(1.82%)d0.26(20.52%)	0.000004649	3.792665926 Hartree
69	RY*(10)C1 s(4.96%)p0.17(0.82%)d18.99(94.22%)	0.000010962	2.202255495 Hartree
70	RY*(1)C2 s(0.24%)p99.99(91.47%)d34.44(8.28%)	0.004258753	1.180622947 Hartree
71	RY*(2)C2 s(2.00%)p42.54(84.99%)d6.51(13.01%)	0.002563609	0.858317145 Hartree
72	RY*(3)C2 s(8.38%)p10.55(88.44%)d0.38(3.18%)	0.002346658	0.744198373 Hartree
73	RY*(4)C2 s(84.21%)p0.09(7.44%)d0.10(8.35%)	0.000420585	1.154681597 Hartree
74	RY*(5)C2 s(9.54%)p0.25(2.42%)d9.23(88.04%)	0.000160721	2.294517465 Hartree
75	RY*(6)C2 s(3.53%)p2.19(7.74%)d25.15(88.73%)	0.000037239	2.259808214 Hartree
76	RY*(7)C2 s(0.21%)p52.19(10.90%)d99.99(88.89%)	0.000019571	1.927080218 Hartree
77	RY*(8)C2 s(0.07%)p25.24(1.78%)d99.99(98.14%)	0.000015423	1.893001198 Hartree
78	RY*(9)C2 s(90.95%)p0.02(1.49%)d0.08(7.56%)	0.000016409	4.079726116 Hartree
79	RY*(10)C2 s(0.89%)p3.93(3.49%)d99.99(95.62%)	0.000014338	2.085115672 Hartree
80	RY*(1)C3 s(0.09%)p99.99(93.17%)d77.95(6.74%)	0.004760773	1.176128184 Hartree
81	RY*(2)C3 s(8.95%)p9.67(86.63%)d0.49(4.42%)	0.002318170	0.745940094 Hartree
82	RY*(3)C3 s(0.13%)p99.99(89.98%)d77.56(9.90%)	0.002161804	0.793324047 Hartree
83	RY*(4)C3 s(71.75%)p0.08(6.02%)d0.31(22.23%)	0.000505457	1.308089800 Hartree
84	RY*(5)C3 s(18.24%)p0.17(3.02%)d4.32(78.74%)	0.000147736	2.146244274 Hartree
85	RY*(6)C3 s(92.81%)p0.01(0.77%)d0.07(6.42%)	0.000017975	4.068785844 Hartree
86	RY*(7)C3 s(0.27%)p2.29(0.62%)d99.99(99.11%)	0.000020369	2.081927039 Hartree
87	RY*(8)C3 s(0.55%)p18.10(9.95%)d99.99(89.50%)	0.000023997	1.880937828 Hartree
88	RY*(9)C3 s(3.88%)p1.67(6.50%)d23.08(89.62%)	0.000014263	2.168730139 Hartree
89	RY*(10)C3 s(3.34%)p1.06(3.53%)d27.91(93.13%)	0.000006185	2.018486856 Hartree
90	RY*(1)C4 s(0.16%)p99.99(96.33%)d21.83(3.51%)	0.004748251	1.006029984 Hartree
91	RY*(2)C4 s(0.45%)p99.99(81.38%)d40.60(18.17%)	0.001882216	0.913099321 Hartree
92	RY*(3)C4 s(18.95%)p3.38(64.13%)d0.89(16.92%)	0.000704949	1.063971576 Hartree
93	RY*(4)C4 s(15.32%)p1.30(19.86%)d4.23(64.83%)	0.000481931	1.601957112 Hartree
94	RY*(5)C4 s(51.35%)p0.12(5.96%)d0.83(42.68%)	0.000214371	1.693655260 Hartree
95	RY*(6)C4 s(1.79%)p8.34(14.94%)d46.47(83.27%)	0.000187946	1.939550750 Hartree
96	RY*(7)C4 s(24.30%)p0.35(8.53%)d2.76(67.17%)	0.000046111	2.441717072 Hartree
97	RY*(8)C4 s(7.17%)p0.84(6.06%)d12.10(86.77%)	0.000015732	2.052518358 Hartree
98	RY*(9)C4 s(74.34%)p0.02(1.77%)d0.32(23.89%)	0.000006213	3.645063524 Hartree
99	RY*(10)C4 s(6.15%)p0.21(1.28%)d15.06(92.57%)	0.000009831	2.192173907 Hartree
100	RY*(1)C5 s(0.80%)p99.99(95.31%)d4.84(3.89%)	0.003969741	0.996833840 Hartree
101	RY*(2)C5 s(2.49%)p33.02(82.33%)d6.09(15.18%)	0.002001391	0.930087915 Hartree
102	RY*(3)C5 s(0.57%)p99.99(92.74%)d11.68(6.69%)	0.001612661	0.789858400 Hartree
103	RY*(4)C5 s(82.98%)p0.10(8.31%)d0.10(8.71%)	0.000408391	1.485890658 Hartree
104	RY*(5)C5 s(0.70%)p0.15(0.11%)d99.99(99.19%)	0.000380120	1.886474061 Hartree
105	RY*(6)C5 s(0.47%)p10.88(5.12%)d99.99(94.41%)	0.000063877	2.143331660 Hartree
106	RY*(7)C5 s(17.25%)p0.55(9.54%)d4.24(73.20%)	0.000064634	2.291654489 Hartree
107	RY*(8)C5 s(7.99%)p0.57(4.52%)d10.95(87.49%)	0.000026775	1.996157531 Hartree
108	RY*(9)C5 s(2.82%)p0.31(0.87%)d34.16(96.31%)	0.000012381	2.172707178 Hartree
109	RY*(10)C5 s(83.88%)p0.02(1.39%)d0.18(14.72%)	0.000002706	3.847966719 Hartree
110	RY*(1)C6 s(0.11%)p99.99(95.64%)d37.88(4.25%)	0.003905662	0.991958452 Hartree
111	RY*(2)C6 s(0.94%)p88.53(83.66%)d16.29(15.40%)	0.002076498	0.897543410 Hartree
112	RY*(3)C6 s(4.01%)p20.76(83.22%)d3.19(12.77%)	0.000964280	0.922305056 Hartree
113	RY*(4)C6 s(19.91%)p0.23(4.56%)d3.79(75.53%)	0.000510315	1.766489358 Hartree
114	RY*(5)C6 s(57.81%)p0.03(1.91%)d0.70(40.28%)	0.000270218	1.716569542 Hartree
115	RY*(6)C6 s(5.83%)p2.38(13.86%)d13.78(80.32%)	0.000131887	1.928490244 Hartree
116	RY*(7)C6 s(25.11%)p0.28(7.09%)d2.70(67.81%)	0.000040396	2.515807765 Hartree
117	RY*(8)C6 s(4.26%)p0.11(0.45%)d22.38(95.29%)	0.000014897	2.144409152 Hartree
118	RY*(9)C6 s(16.37%)p0.43(7.09%)d4.68(76.54%)	0.000018689	2.148159196 Hartree
119	RY*(10)C6 s(65.63%)p0.04(2.77%)d0.48(31.60%)	0.000006194	3.530876025 Hartree
120	RY*(1)C7 s(0.26%)p99.99(93.23%)d25.18(6.51%)	0.004720995	1.167349257 Hartree
121	RY*(2)C7 s(7.35%)p12.30(90.39%)d0.31(2.27%)	0.002448518	0.734501380 Hartree
122	RY*(3)C7 s(0.06%)p99.99(84.08%)d99.99(15.86%)	0.001901257	0.863889770 Hartree
123	RY*(4)C7 s(74.92%)p0.09(6.39%)d0.25(18.70%)	0.000490363	1.249562325 Hartree
124	RY*(5)C7 s(15.26%)p0.21(3.15%)d5.35(81.59%)	0.000170370	2.152020072 Hartree
125	RY*(6)C7 s(0.01%)p99.99(8.88%)d99.99(91.11%)	0.000022520	1.986718246 Hartree
126	RY*(7)C7 s(0.15%)p18.73(2.82%)d99.99(97.02%)	0.000011262	1.824662643 Hartree
127	RY*(8)C7 s(8.65%)p0.81(6.99%)d9.76(84.36%)	0.000009512	2.191328356 Hartree
128	RY*(9)C7 s(92.91%)p0.01(1.15%)d0.06(5.95%)	0.000018413	4.082055589 Hartree
129	RY*(10)C7 s(0.45%)p6.92(3.11%)d99.99(96.44%)	0.000015485	2.114119212 Hartree
130	RY*(1)C8 s(0.63%)p99.99(91.95%)d11.78(7.42%)	0.004430486	1.179476027 Hartree
131	RY*(2)C8 s(7.62%)p11.87(90.47%)d0.25(1.91%)	0.002381734	0.729341309 Hartree
132	RY*(3)C8 s(0.36%)p99.99(85.75%)d38.59(13.89%)	0.002200684	0.826336346 Hartree
133	RY*(4)C8 s(77.25%)p0.07(5.52%)d0.22(17.23%)	0.000328793	1.244393213 Hartree
134	RY*(5)C8 s(14.24%)p0.22(3.09%)d5.80(82.67%)	0.000183548	2.157203827 Hartree
135	RY*(6)C8 s(1.47%)p5.73(8.41%)d61.39(90.13%)	0.000020822	2.158393428 Hartree
136	RY*(7)C8 s(0.47%)p17.83(8.29%)d99.99(91.24%)	0.000014231	1.820064734 Hartree
137	RY*(8)C8 s(0.87%)p4.37(3.83%)d99.99(95.30%)	0.000012752	1.989247985 Hartree
138	RY*(9)C8 s(97.04%)p0.01(0.73%)d0.02(2.23%)	0.000020723	4.179765112 Hartree
139	RY*(10)C8 s(0.07%)p28.84(2.14%)d99.99(97.78%)	0.000019550	2.123207582 Hartree
140	RY*(1)C9 s(0.48%)p99.99(95.17%)d9.14(4.36%)	0.004652197	1.039771501 Hartree
141	RY*(2)C9 s(2.30%)p35.36(81.29%)d7.14(16.41%)	0.002005862	0.913685834 Hartree
142	RY*(3)C9 s(18.16%)p3.38(61.36%)d1.13(20.48%)	0.000789448	1.120885664 Hartree
143	RY*(4)C9 s(2.91%)p1.36(3.98%)d31.96(93.11%)	0.000400743	1.894754330 Hartree
144	RY*(5)C9 s(58.43%)p0.48(28.20%)d0.23(13.37%)	0.000334739	1.311132666 Hartree
145	RY*(6)C9 s(5.30%)p3.23(17.12%)d14.65(77.59%)	0.000142159	1.901495276 Hartree
146	RY*(7)C9 s(16.22%)p0.29(4.70%)d4.88(79.08%)	0.000065477	2.256433114 Hartree
147	RY*(8)C9 s(2.78%)p1.42(3.95%)d33.53(93.27%)	0.000015160	1.987728471 Hartree
148	RY*(9)C9 s(2.41%)p1.38(3.32%)d39.17(94.28%)	0.000010081	2.176154386 Hartree
149	RY*(10)C9 s(91.01%)p0.01(1.14%)d0.09(7.84%)	0.000008548	4.036889575 Hartree
150	RY*(1)H10 s(100.00%)	0.001228476	0.661805632 Hartree
151	RY*(1)H11 s(100.00%)	0.001176167	0.753390924 Hartree
152	RY*(1)H12 s(100.00%)	0.001097738	0.611960986 Hartree
153	RY*(1)H13 s(100.00%)	0.001126229	0.621759264 Hartree
154	RY*(1)H14 s(100.00%)	0.001333577	0.725893790 Hartree
155	RY*(1)H15 s(100.00%)	0.001272427	0.673140991 Hartree
156	RY*(1)H16 s(100.00%)	0.001255154	0.673754092 Hartree
157	RY*(1)H17 s(100.00%)	0.001172462	0.737456425 Hartree
158	RY*(1)H18 s(100.00%)	0.001352602	0.693043469 Hartree
159	RY*(1)H19 s(100.00%)	0.001209014	0.672782821 Hartree
160	RY*(1)H20 s(100.00%)	0.001058220	0.615566773 Hartree
161	RY*(1)H21 s(100.00%)	0.001095327	0.608188674 Hartree
162	RY*(1)H22 s(100.00%)	0.001154546	0.655802306 Hartree
163	RY*(1)H23 s(100.00%)	0.001395169	0.808199178 Hartree

Natural Bond Orbitals

Display Range		- / 163
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	6883, 6884	1.981181401	-0.599172883 Hartree
2	BD(1)C1-C9	6885, 6886	1.968818969	-0.579865957 Hartree
3	BD(1)C1-H22	6887, 6888	1.980564036	-0.474925639 Hartree
4	BD(1)C1-H23	6889, 6890	1.979640504	-0.476668887 Hartree
5	BD(1)C2-C3	6891, 6892	1.986004755	-0.713489557 Hartree
6	BD(2)C2-C3	6893, 6894	1.967925657	-0.247058461 Hartree
7	BD(1)C2-H21	6895, 6896	1.979423360	-0.490911630 Hartree
8	BD(1)C3-C4	6897, 6898	1.983255619	-0.600192349 Hartree
9	BD(1)C3-H20	6899, 6900	1.979282501	-0.486740066 Hartree
10	BD(1)C4-C5	6901, 6902	1.981676799	-0.581458963 Hartree
11	BD(1)C4-H18	6903, 6904	1.973700992	-0.477584140 Hartree
12	BD(1)C4-H19	6905, 6906	1.982124120	-0.467914153 Hartree
13	BD(1)C5-C6	6907, 6908	1.984469529	-0.583978615 Hartree
14	BD(1)C5-H16	6909, 6910	1.979879285	-0.464167359 Hartree
15	BD(1)C5-H17	6911, 6912	1.984161571	-0.479655063 Hartree
16	BD(1)C6-C7	6913, 6914	1.983956985	-0.603673864 Hartree
17	BD(1)C6-H14	6915, 6916	1.970748339	-0.479562480 Hartree
18	BD(1)C6-H15	6917, 6918	1.978198558	-0.466984291 Hartree
19	BD(1)C7-C8	6919, 6920	1.986151368	-0.714586929 Hartree
20	BD(2)C7-C8	6921, 6922	1.969326418	-0.248073090 Hartree
21	BD(1)C7-H13	6923, 6924	1.977369175	-0.484882179 Hartree
22	BD(1)C8-C9	6925, 6926	1.981714672	-0.603421233 Hartree
23	BD(1)C8-H12	6927, 6928	1.978210164	-0.487104174 Hartree
24	BD(1)C9-H10	6929, 6930	1.982776343	-0.471821569 Hartree
25	BD(1)C9-H11	6931, 6932	1.971785997	-0.474930600 Hartree
26	CR(1)C1	6933	1.999262061	-10.043384434 Hartree
27	CR(1)C2	6934	1.999017932	-10.029214752 Hartree
28	CR(1)C3	6935	1.999021801	-10.030366966 Hartree
29	CR(1)C4	6936	1.999286878	-10.049926980 Hartree
30	CR(1)C5	6937	1.999300670	-10.051122183 Hartree
31	CR(1)C6	6938	1.999282007	-10.051591291 Hartree
32	CR(1)C7	6939	1.999037329	-10.033728738 Hartree
33	CR(1)C8	6940	1.999029279	-10.031006858 Hartree
34	CR(1)C9	6941	1.999259009	-10.045390789 Hartree
35	RY*(1)C1	6942	0.004626269	1.056107672 Hartree
36	RY*(2)C1	6943	0.002399205	0.818819347 Hartree
37	RY*(3)C1	6944	0.000593709	1.277434131 Hartree
38	RY*(4)C1	6945	0.000500537	1.170626737 Hartree
39	RY*(5)C1	6946	0.000291062	1.856871681 Hartree
40	RY*(6)C1	6947	0.000199748	1.914664356 Hartree
41	RY*(7)C1	6948	0.000067442	2.297916679 Hartree
42	RY*(8)C1	6949	0.000030020	2.214089887 Hartree
43	RY*(9)C1	6950	0.000004649	3.792665926 Hartree
44	RY*(10)C1	6951	0.000010962	2.202255495 Hartree
45	RY*(1)C2	6952	0.004258753	1.180622947 Hartree
46	RY*(2)C2	6953	0.002563609	0.858317145 Hartree
47	RY*(3)C2	6954	0.002346658	0.744198373 Hartree
48	RY*(4)C2	6955	0.000420585	1.154681597 Hartree
49	RY*(5)C2	6956	0.000160721	2.294517465 Hartree
50	RY*(6)C2	6957	0.000037239	2.259808214 Hartree
51	RY*(7)C2	6958	0.000019571	1.927080218 Hartree
52	RY*(8)C2	6959	0.000015423	1.893001198 Hartree
53	RY*(9)C2	6960	0.000016409	4.079726116 Hartree
54	RY*(10)C2	6961	0.000014338	2.085115672 Hartree
55	RY*(1)C3	6962	0.004760773	1.176128184 Hartree
56	RY*(2)C3	6963	0.002318170	0.745940094 Hartree
57	RY*(3)C3	6964	0.002161804	0.793324047 Hartree
58	RY*(4)C3	6965	0.000505457	1.308089800 Hartree
59	RY*(5)C3	6966	0.000147736	2.146244274 Hartree
60	RY*(6)C3	6967	0.000017975	4.068785844 Hartree
61	RY*(7)C3	6968	0.000020369	2.081927039 Hartree
62	RY*(8)C3	6969	0.000023997	1.880937828 Hartree
63	RY*(9)C3	6970	0.000014263	2.168730139 Hartree
64	RY*(10)C3	6971	0.000006185	2.018486856 Hartree
65	RY*(1)C4	6972	0.004748251	1.006029984 Hartree
66	RY*(2)C4	6973	0.001882216	0.913099321 Hartree
67	RY*(3)C4	6974	0.000704949	1.063971576 Hartree
68	RY*(4)C4	6975	0.000481931	1.601957112 Hartree
69	RY*(5)C4	6976	0.000214371	1.693655260 Hartree
70	RY*(6)C4	6977	0.000187946	1.939550750 Hartree
71	RY*(7)C4	6978	0.000046111	2.441717072 Hartree
72	RY*(8)C4	6979	0.000015732	2.052518358 Hartree
73	RY*(9)C4	6980	0.000006213	3.645063524 Hartree
74	RY*(10)C4	6981	0.000009831	2.192173907 Hartree
75	RY*(1)C5	6982	0.003969741	0.996833840 Hartree
76	RY*(2)C5	6983	0.002001391	0.930087915 Hartree
77	RY*(3)C5	6984	0.001612661	0.789858400 Hartree
78	RY*(4)C5	6985	0.000408391	1.485890658 Hartree
79	RY*(5)C5	6986	0.000380120	1.886474061 Hartree
80	RY*(6)C5	6987	0.000063877	2.143331660 Hartree
81	RY*(7)C5	6988	0.000064634	2.291654489 Hartree
82	RY*(8)C5	6989	0.000026775	1.996157531 Hartree
83	RY*(9)C5	6990	0.000012381	2.172707178 Hartree
84	RY*(10)C5	6991	0.000002706	3.847966719 Hartree
85	RY*(1)C6	6992	0.003905662	0.991958452 Hartree
86	RY*(2)C6	6993	0.002076498	0.897543410 Hartree
87	RY*(3)C6	6994	0.000964280	0.922305056 Hartree
88	RY*(4)C6	6995	0.000510315	1.766489358 Hartree
89	RY*(5)C6	6996	0.000270218	1.716569542 Hartree
90	RY*(6)C6	6997	0.000131887	1.928490244 Hartree
91	RY*(7)C6	6998	0.000040396	2.515807765 Hartree
92	RY*(8)C6	6999	0.000014897	2.144409152 Hartree
93	RY*(9)C6	7000	0.000018689	2.148159196 Hartree
94	RY*(10)C6	7001	0.000006194	3.530876025 Hartree
95	RY*(1)C7	7002	0.004720995	1.167349257 Hartree
96	RY*(2)C7	7003	0.002448518	0.734501380 Hartree
97	RY*(3)C7	7004	0.001901257	0.863889770 Hartree
98	RY*(4)C7	7005	0.000490363	1.249562325 Hartree
99	RY*(5)C7	7006	0.000170370	2.152020072 Hartree
100	RY*(6)C7	7007	0.000022520	1.986718246 Hartree
101	RY*(7)C7	7008	0.000011262	1.824662643 Hartree
102	RY*(8)C7	7009	0.000009512	2.191328356 Hartree
103	RY*(9)C7	7010	0.000018413	4.082055589 Hartree
104	RY*(10)C7	7011	0.000015485	2.114119212 Hartree
105	RY*(1)C8	7012	0.004430486	1.179476027 Hartree
106	RY*(2)C8	7013	0.002381734	0.729341309 Hartree
107	RY*(3)C8	7014	0.002200684	0.826336346 Hartree
108	RY*(4)C8	7015	0.000328793	1.244393213 Hartree
109	RY*(5)C8	7016	0.000183548	2.157203827 Hartree
110	RY*(6)C8	7017	0.000020822	2.158393428 Hartree
111	RY*(7)C8	7018	0.000014231	1.820064734 Hartree
112	RY*(8)C8	7019	0.000012752	1.989247985 Hartree
113	RY*(9)C8	7020	0.000020723	4.179765112 Hartree
114	RY*(10)C8	7021	0.000019550	2.123207582 Hartree
115	RY*(1)C9	7022	0.004652197	1.039771501 Hartree
116	RY*(2)C9	7023	0.002005862	0.913685834 Hartree
117	RY*(3)C9	7024	0.000789448	1.120885664 Hartree
118	RY*(4)C9	7025	0.000400743	1.894754330 Hartree
119	RY*(5)C9	7026	0.000334739	1.311132666 Hartree
120	RY*(6)C9	7027	0.000142159	1.901495276 Hartree
121	RY*(7)C9	7028	0.000065477	2.256433114 Hartree
122	RY*(8)C9	7029	0.000015160	1.987728471 Hartree
123	RY*(9)C9	7030	0.000010081	2.176154386 Hartree
124	RY*(10)C9	7031	0.000008548	4.036889575 Hartree
125	RY*(1)H10	7032	0.001228476	0.661805632 Hartree
126	RY*(1)H11	7033	0.001176167	0.753390924 Hartree
127	RY*(1)H12	7034	0.001097738	0.611960986 Hartree
128	RY*(1)H13	7035	0.001126229	0.621759264 Hartree
129	RY*(1)H14	7036	0.001333577	0.725893790 Hartree
130	RY*(1)H15	7037	0.001272427	0.673140991 Hartree
131	RY*(1)H16	7038	0.001255154	0.673754092 Hartree
132	RY*(1)H17	7039	0.001172462	0.737456425 Hartree
133	RY*(1)H18	7040	0.001352602	0.693043469 Hartree
134	RY*(1)H19	7041	0.001209014	0.672782821 Hartree
135	RY*(1)H20	7042	0.001058220	0.615566773 Hartree
136	RY*(1)H21	7043	0.001095327	0.608188674 Hartree
137	RY*(1)H22	7044	0.001154546	0.655802306 Hartree
138	RY*(1)H23	7045	0.001395169	0.808199178 Hartree
139	BD*(1)C1-C2		0.017399077	0.447349981 Hartree
140	BD*(1)C1-C9		0.018776507	0.392215324 Hartree
141	BD*(1)C1-H22		0.011229515	0.437110018 Hartree
142	BD*(1)C1-H23		0.014605130	0.447043007 Hartree
143	BD*(1)C2-C3		0.015314048	0.687543875 Hartree
144	BD*(2)C2-C3		0.049145264	0.073405712 Hartree
145	BD*(1)C2-H21		0.015449945	0.465162571 Hartree
146	BD*(1)C3-C4		0.019144406	0.440206323 Hartree
147	BD*(1)C3-H20		0.013218739	0.466107085 Hartree
148	BD*(1)C4-C5		0.016103530	0.389780144 Hartree
149	BD*(1)C4-H18		0.016353279	0.430375131 Hartree
150	BD*(1)C4-H19		0.007685769	0.430037804 Hartree
151	BD*(1)C5-C6		0.016063758	0.389324462 Hartree
152	BD*(1)C5-H16		0.008560805	0.431173471 Hartree
153	BD*(1)C5-H17		0.012285839	0.446697971 Hartree
154	BD*(1)C6-C7		0.019518127	0.438744765 Hartree
155	BD*(1)C6-H14		0.017925266	0.428897767 Hartree
156	BD*(1)C6-H15		0.009416626	0.427965326 Hartree
157	BD*(1)C7-C8		0.016109505	0.685690706 Hartree
158	BD*(2)C7-C8		0.052290895	0.071997462 Hartree
159	BD*(1)C7-H13		0.012250068	0.463398971 Hartree
160	BD*(1)C8-C9		0.018752354	0.449938540 Hartree
161	BD*(1)C8-H12		0.013637875	0.465995252 Hartree
162	BD*(1)C9-H10		0.009466710	0.434745260 Hartree
163	BD*(1)C9-H11		0.016346430	0.438584459 Hartree

Quote

THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D.

WebMO Job Summary

610679: C9H14, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote