WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₁₂
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-311.992036268 Hartree
Dipole Moment	0.4715 Debye
Server	default (2770084)
CPU time	105.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.4167083	0.08061271174
b	1.8611359	0.06208081125
c	1.1544237	0.03850742970

Molecular Orbitals

Display Range		- / 144
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18897 Hartree
2	-	2	-10.18866 Hartree
3	-	2	-10.18714 Hartree
4	-	2	-10.18487 Hartree
5	-	2	-10.18160 Hartree
6	-	2	-10.18082 Hartree
7	-	2	-10.17795 Hartree
8	-	2	-10.17563 Hartree
9	-	2	-0.85410 Hartree
10	-	2	-0.76449 Hartree
11	-	2	-0.75100 Hartree
12	-	2	-0.65688 Hartree
13	-	2	-0.64931 Hartree
14	-	2	-0.56497 Hartree
15	-	2	-0.55460 Hartree
16	-	2	-0.53077 Hartree
17	-	2	-0.47521 Hartree
18	-	2	-0.47089 Hartree
19	-	2	-0.43696 Hartree
20	-	2	-0.41910 Hartree
21	-	2	-0.40646 Hartree
22	-	2	-0.40051 Hartree
23	-	2	-0.36780 Hartree
24	-	2	-0.35347 Hartree
25	-	2	-0.35076 Hartree
26	-	2	-0.31849 Hartree
27	-	2	-0.31027 Hartree
28	-	2	-0.28888 Hartree
29	-	2	-0.25214 Hartree
30	-	2	-0.23846 Hartree
31	-	0	0.01707 Hartree
32	-	0	0.02319 Hartree
33	-	0	0.08938 Hartree
34	-	0	0.09708 Hartree
35	-	0	0.10848 Hartree
36	-	0	0.12119 Hartree
37	-	0	0.13208 Hartree
38	-	0	0.15025 Hartree
39	-	0	0.17080 Hartree
40	-	0	0.17209 Hartree
41	-	0	0.18503 Hartree
42	-	0	0.18777 Hartree
43	-	0	0.19373 Hartree
44	-	0	0.20391 Hartree
45	-	0	0.21387 Hartree
46	-	0	0.22989 Hartree
47	-	0	0.25066 Hartree
48	-	0	0.31852 Hartree
49	-	0	0.33594 Hartree
50	-	0	0.35235 Hartree
51	-	0	0.36264 Hartree
52	-	0	0.37825 Hartree
53	-	0	0.48972 Hartree
54	-	0	0.49523 Hartree
55	-	0	0.53766 Hartree
56	-	0	0.53958 Hartree
57	-	0	0.55797 Hartree
58	-	0	0.56386 Hartree
59	-	0	0.58373 Hartree
60	-	0	0.60190 Hartree
61	-	0	0.60871 Hartree
62	-	0	0.61446 Hartree
63	-	0	0.63691 Hartree
64	-	0	0.64601 Hartree
65	-	0	0.68212 Hartree
66	-	0	0.68455 Hartree
67	-	0	0.69275 Hartree
68	-	0	0.70365 Hartree
69	-	0	0.72519 Hartree
70	-	0	0.76474 Hartree
71	-	0	0.79635 Hartree
72	-	0	0.80820 Hartree
73	-	0	0.82621 Hartree
74	-	0	0.84437 Hartree
75	-	0	0.85372 Hartree
76	-	0	0.86310 Hartree
77	-	0	0.86685 Hartree
78	-	0	0.88021 Hartree
79	-	0	0.88221 Hartree
80	-	0	0.89430 Hartree
81	-	0	0.90656 Hartree
82	-	0	0.93323 Hartree
83	-	0	0.93622 Hartree
84	-	0	0.94659 Hartree
85	-	0	0.95917 Hartree
86	-	0	0.98629 Hartree
87	-	0	1.00568 Hartree
88	-	0	1.12879 Hartree
89	-	0	1.15215 Hartree
90	-	0	1.19560 Hartree
91	-	0	1.25786 Hartree
92	-	0	1.25871 Hartree
93	-	0	1.31053 Hartree
94	-	0	1.42058 Hartree
95	-	0	1.43231 Hartree
96	-	0	1.50009 Hartree
97	-	0	1.51789 Hartree
98	-	0	1.54569 Hartree
99	-	0	1.63193 Hartree
100	-	0	1.66766 Hartree
101	-	0	1.70816 Hartree
102	-	0	1.71744 Hartree
103	-	0	1.79218 Hartree
104	-	0	1.80361 Hartree
105	-	0	1.85238 Hartree
106	-	0	1.86237 Hartree
107	-	0	1.87988 Hartree
108	-	0	1.92582 Hartree
109	-	0	1.94026 Hartree
110	-	0	1.96348 Hartree
111	-	0	2.00325 Hartree
112	-	0	2.04386 Hartree
113	-	0	2.07052 Hartree
114	-	0	2.10054 Hartree
115	-	0	2.10679 Hartree
116	-	0	2.13614 Hartree
117	-	0	2.16726 Hartree
118	-	0	2.18809 Hartree
119	-	0	2.20394 Hartree
120	-	0	2.24052 Hartree
121	-	0	2.26104 Hartree
122	-	0	2.29400 Hartree
123	-	0	2.37079 Hartree
124	-	0	2.43307 Hartree
125	-	0	2.45665 Hartree
126	-	0	2.47171 Hartree
127	-	0	2.50218 Hartree
128	-	0	2.53165 Hartree
129	-	0	2.58609 Hartree
130	-	0	2.61959 Hartree
131	-	0	2.67754 Hartree
132	-	0	2.78610 Hartree
133	-	0	2.81604 Hartree
134	-	0	2.85113 Hartree
135	-	0	2.90347 Hartree
136	-	0	2.94374 Hartree
137	-	0	4.12007 Hartree
138	-	0	4.13090 Hartree
139	-	0	4.16269 Hartree
140	-	0	4.30283 Hartree
141	-	0	4.32277 Hartree
142	-	0	4.40936 Hartree
143	-	0	4.50482 Hartree
144	-	0	4.84505 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.44499
2	C	-0.27956
3	C	-0.27626
4	C	-0.44895
5	H	0.23188
6	H	0.23150
7	C	-0.21928
8	C	-0.43635
9	H	0.21575
10	H	0.21926
11	H	0.22562
12	H	0.25584
13	C	-0.21635
14	C	-0.43383
15	H	0.21888
16	H	0.21231
17	H	0.22326
18	H	0.25521
19	H	0.23609
20	H	0.22997

Natural Atomic Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999288721	-10.049079895 Hartree
2	C1 Val(2S)	1.054144453	-0.239251001 Hartree
3	C1 Ryd(3S)	0.000529695	1.499430347 Hartree
4	C1 Ryd(4S)	0.000012296	4.222533551 Hartree
5	C1 Val(2p)	1.077106518	-0.072272330 Hartree
6	C1 Ryd(3p)	0.002011781	0.649291354 Hartree
7	C1 Val(2p)	1.075974097	-0.064526587 Hartree
8	C1 Ryd(3p)	0.001997149	0.597261479 Hartree
9	C1 Val(2p)	1.225830884	-0.074624458 Hartree
10	C1 Ryd(3p)	0.004165981	0.916482427 Hartree
11	C1 Ryd(3d)	0.000844632	2.044942648 Hartree
12	C1 Ryd(3d)	0.000653317	2.065387571 Hartree
13	C1 Ryd(3d)	0.000811042	2.084215280 Hartree
14	C1 Ryd(3d)	0.000808976	2.205530178 Hartree
15	C1 Ryd(3d)	0.000812153	2.140568580 Hartree
16	C2 Cor(1S)	1.999119021	-10.046687180 Hartree
17	C2 Val(2S)	0.980123547	-0.205768714 Hartree
18	C2 Ryd(3S)	0.001113989	1.655609831 Hartree
19	C2 Ryd(4S)	0.000025591	4.348587721 Hartree
20	C2 Val(2p)	1.033311275	-0.064890115 Hartree
21	C2 Ryd(3p)	0.003468207	0.739344957 Hartree
22	C2 Val(2p)	1.076966113	-0.076919538 Hartree
23	C2 Ryd(3p)	0.004568911	0.844818464 Hartree
24	C2 Val(2p)	1.172114922	-0.078529770 Hartree
25	C2 Ryd(3p)	0.004603948	1.041501027 Hartree
26	C2 Ryd(3d)	0.000858394	2.055066179 Hartree
27	C2 Ryd(3d)	0.000806839	2.273931424 Hartree
28	C2 Ryd(3d)	0.000739123	2.049349019 Hartree
29	C2 Ryd(3d)	0.000981136	2.316014843 Hartree
30	C2 Ryd(3d)	0.000761641	2.134499221 Hartree
31	C3 Cor(1S)	1.999116504	-10.046996668 Hartree
32	C3 Val(2S)	0.979313420	-0.206502312 Hartree
33	C3 Ryd(3S)	0.001210244	1.611447636 Hartree
34	C3 Ryd(4S)	0.000024568	4.345092647 Hartree
35	C3 Val(2p)	1.047228404	-0.069962066 Hartree
36	C3 Ryd(3p)	0.003138857	0.759027092 Hartree
37	C3 Val(2p)	1.038723933	-0.068242389 Hartree
38	C3 Ryd(3p)	0.003269823	0.714396216 Hartree
39	C3 Val(2p)	1.196639141	-0.077490417 Hartree
40	C3 Ryd(3p)	0.003421523	0.974561268 Hartree
41	C3 Ryd(3d)	0.001071628	2.232695929 Hartree
42	C3 Ryd(3d)	0.000701484	2.167180655 Hartree
43	C3 Ryd(3d)	0.000595469	2.046528513 Hartree
44	C3 Ryd(3d)	0.000758602	2.174532642 Hartree
45	C3 Ryd(3d)	0.001044069	2.217756903 Hartree
46	C4 Cor(1S)	1.999299968	-10.048390702 Hartree
47	C4 Val(2S)	1.055322381	-0.239952468 Hartree
48	C4 Ryd(3S)	0.000515458	1.505841517 Hartree
49	C4 Ryd(4S)	0.000010460	4.213320860 Hartree
50	C4 Val(2p)	1.107048655	-0.069568036 Hartree
51	C4 Ryd(3p)	0.002324285	0.622570617 Hartree
52	C4 Val(2p)	1.075706028	-0.068120300 Hartree
53	C4 Ryd(3p)	0.002379465	0.654917067 Hartree
54	C4 Val(2p)	1.199031219	-0.074491861 Hartree
55	C4 Ryd(3p)	0.003372176	0.895028576 Hartree
56	C4 Ryd(3d)	0.000790357	2.030172803 Hartree
57	C4 Ryd(3d)	0.000953218	2.192287990 Hartree
58	C4 Ryd(3d)	0.000864188	2.094029528 Hartree
59	C4 Ryd(3d)	0.000838882	2.219238435 Hartree
60	C4 Ryd(3d)	0.000492004	2.015626253 Hartree
61	H5 Val(1S)	0.767102923	0.085784700 Hartree
62	H5 Ryd(2S)	0.001014788	0.639242061 Hartree
63	H6 Val(1S)	0.767139751	0.079954630 Hartree
64	H6 Ryd(2S)	0.001361877	0.663623835 Hartree
65	C7 Cor(1S)	1.999074015	-10.039082278 Hartree
66	C7 Val(2S)	0.974830774	-0.179041717 Hartree
67	C7 Ryd(3S)	0.001524334	1.013165802 Hartree
68	C7 Ryd(4S)	0.000038886	4.199268971 Hartree
69	C7 Val(2p)	1.163449619	-0.041512683 Hartree
70	C7 Ryd(3p)	0.003958105	1.012588501 Hartree
71	C7 Val(2p)	1.071978269	-0.038891028 Hartree
72	C7 Ryd(3p)	0.004508498	0.689772669 Hartree
73	C7 Val(2p)	0.993766970	-0.086966931 Hartree
74	C7 Ryd(3p)	0.003210787	0.639735740 Hartree
75	C7 Ryd(3d)	0.000619228	2.295662408 Hartree
76	C7 Ryd(3d)	0.000185931	1.931248670 Hartree
77	C7 Ryd(3d)	0.000649030	2.127131620 Hartree
78	C7 Ryd(3d)	0.000941914	2.331314143 Hartree
79	C7 Ryd(3d)	0.000545619	2.179533642 Hartree
80	C8 Cor(1S)	1.999090543	-10.038366391 Hartree
81	C8 Val(2S)	1.059438909	-0.209441266 Hartree
82	C8 Ryd(3S)	0.000756648	1.113881597 Hartree
83	C8 Ryd(4S)	0.000012468	3.968637220 Hartree
84	C8 Val(2p)	1.205514499	-0.040007316 Hartree
85	C8 Ryd(3p)	0.003491886	0.942770506 Hartree
86	C8 Val(2p)	1.125354877	-0.039885189 Hartree
87	C8 Ryd(3p)	0.002691367	0.605397804 Hartree
88	C8 Val(2p)	1.035960830	-0.095367225 Hartree
89	C8 Ryd(3p)	0.001226640	0.598176841 Hartree
90	C8 Ryd(3d)	0.000794392	2.243086752 Hartree
91	C8 Ryd(3d)	0.000134354	1.776742858 Hartree
92	C8 Ryd(3d)	0.000587850	2.037721891 Hartree
93	C8 Ryd(3d)	0.000725603	2.248459136 Hartree
94	C8 Ryd(3d)	0.000567843	2.074676510 Hartree
95	H9 Val(1S)	0.783190565	0.084275508 Hartree
96	H9 Ryd(2S)	0.001062513	0.686152627 Hartree
97	H10 Val(1S)	0.780026295	0.083469353 Hartree
98	H10 Ryd(2S)	0.000715153	0.618683749 Hartree
99	H11 Val(1S)	0.773180273	0.085726591 Hartree
100	H11 Ryd(2S)	0.001202295	0.616015266 Hartree
101	H12 Val(1S)	0.742642126	0.086617529 Hartree
102	H12 Ryd(2S)	0.001520619	0.659998559 Hartree
103	C13 Cor(1S)	1.999066690	-10.041271840 Hartree
104	C13 Val(2S)	0.975405213	-0.182237830 Hartree
105	C13 Ryd(3S)	0.001626500	1.009500815 Hartree
106	C13 Ryd(4S)	0.000039620	4.213595191 Hartree
107	C13 Val(2p)	1.037332392	-0.045627203 Hartree
108	C13 Ryd(3p)	0.004200982	0.734410094 Hartree
109	C13 Val(2p)	1.076680203	-0.067915804 Hartree
110	C13 Ryd(3p)	0.003913962	0.774006242 Hartree
111	C13 Val(2p)	1.111215027	-0.062628582 Hartree
112	C13 Ryd(3p)	0.003800949	0.913570296 Hartree
113	C13 Ryd(3d)	0.000422583	2.335047008 Hartree
114	C13 Ryd(3d)	0.000678783	2.174092039 Hartree
115	C13 Ryd(3d)	0.000700980	2.154798025 Hartree
116	C13 Ryd(3d)	0.000809201	2.109675929 Hartree
117	C13 Ryd(3d)	0.000452426	2.028223577 Hartree
118	C14 Cor(1S)	1.999089196	-10.040579227 Hartree
119	C14 Val(2S)	1.059140155	-0.211738350 Hartree
120	C14 Ryd(3S)	0.000750156	1.138370379 Hartree
121	C14 Ryd(4S)	0.000009084	3.932062789 Hartree
122	C14 Val(2p)	1.136207804	-0.055054790 Hartree
123	C14 Ryd(3p)	0.002644250	0.739606714 Hartree
124	C14 Val(2p)	1.086532958	-0.063927645 Hartree
125	C14 Ryd(3p)	0.002241265	0.584189539 Hartree
126	C14 Val(2p)	1.141561199	-0.062346923 Hartree
127	C14 Ryd(3p)	0.002818898	0.800857296 Hartree
128	C14 Ryd(3d)	0.000378153	2.190644617 Hartree
129	C14 Ryd(3d)	0.000743177	2.073067547 Hartree
130	C14 Ryd(3d)	0.000636236	2.141914731 Hartree
131	C14 Ryd(3d)	0.000751786	2.038531191 Hartree
132	C14 Ryd(3d)	0.000324971	1.918772520 Hartree
133	H15 Val(1S)	0.780320266	0.081971750 Hartree
134	H15 Ryd(2S)	0.000802951	0.617354703 Hartree
135	H16 Val(1S)	0.786807338	0.077676206 Hartree
136	H16 Ryd(2S)	0.000877966	0.643517986 Hartree
137	H17 Val(1S)	0.775563911	0.079862426 Hartree
138	H17 Ryd(2S)	0.001172069	0.617085729 Hartree
139	H18 Val(1S)	0.743113753	0.089593631 Hartree
140	H18 Ryd(2S)	0.001676082	0.671557859 Hartree
141	H19 Val(1S)	0.762983460	0.087806577 Hartree
142	H19 Ryd(2S)	0.000930986	0.639621626 Hartree
143	H20 Val(1S)	0.768744364	0.078670484 Hartree
144	H20 Ryd(2S)	0.001281425	0.665965104 Hartree

Natural Hybrid Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.23%)p2.96(74.71%)d0.00(0.06%)	0.976321814	-0.084239557 Hartree
2	BD(1)C2(C1) 2s(23.37%)p3.28(76.58%)d0.00(0.05%)	1.008373902	-0.093776138 Hartree
3	BD(1)C1(C4) 1s(24.36%)p3.10(75.58%)d0.00(0.05%)	0.993924493	-0.087501185 Hartree
4	BD(1)C4(C1) 4s(24.43%)p3.09(75.51%)d0.00(0.05%)	0.995146821	-0.088438982 Hartree
5	BD(1)C1(H19) 1s(25.37%)p2.94(74.57%)d0.00(0.06%)	1.238027612	-0.132024320 Hartree
6	BD(1)H19(C1) 19s(100.00%)	0.762981564	0.088691126 Hartree
7	BD(1)C1(H20) 1s(24.93%)p3.01(75.01%)d0.00(0.06%)	1.230270751	-0.132342719 Hartree
8	BD(1)H20(C1) 20s(100.00%)	0.768740703	0.079890747 Hartree
9	BD(1)C2(C3) 2s(24.04%)p3.16(75.91%)d0.00(0.05%)	0.989071306	-0.089343270 Hartree
10	BD(1)C3(C2) 3s(24.90%)p3.01(75.05%)d0.00(0.05%)	0.993239603	-0.092089519 Hartree
11	BD(1)C2(C13) 2s(28.02%)p2.57(71.94%)d0.00(0.04%)	1.017352060	-0.091044578 Hartree
12	BD(1)C13(C2) 13s(33.19%)p2.01(66.77%)d0.00(0.04%)	0.985627067	-0.073254271 Hartree
13	BD(1)C2(H18) 2s(24.51%)p3.08(75.43%)d0.00(0.06%)	1.252313383	-0.140019241 Hartree
14	BD(1)H18(C2) 18s(100.00%)	0.743104868	0.091501958 Hartree
15	BD(1)C3(C4) 3s(23.06%)p3.33(76.89%)d0.00(0.05%)	1.006628394	-0.091644941 Hartree
16	BD(1)C4(C3) 4s(25.34%)p2.94(74.61%)d0.00(0.05%)	0.980188992	-0.085464733 Hartree
17	BD(1)C3(C7) 3s(28.33%)p2.53(71.63%)d0.00(0.04%)	1.020988873	-0.090655993 Hartree
18	BD(1)C7(C3) 7s(33.20%)p2.01(66.76%)d0.00(0.04%)	0.982684418	-0.069815902 Hartree
19	BD(1)C3(H12) 3s(23.65%)p3.23(76.30%)d0.00(0.06%)	1.245282583	-0.136236833 Hartree
20	BD(1)H12(C3) 12s(100.00%)	0.742633377	0.088543710 Hartree
21	BD(1)C4(H5) 4s(25.22%)p2.96(74.72%)d0.00(0.06%)	1.235338287	-0.131599233 Hartree
22	BD(1)H5(C4) 5s(100.00%)	0.767100800	0.086717564 Hartree
23	BD(1)C4(H6) 4s(24.91%)p3.01(75.03%)d0.00(0.06%)	1.231703359	-0.132351680 Hartree
24	BD(1)H6(C4) 6s(100.00%)	0.767135601	0.081254879 Hartree
25	BD(1)C7(C8) 7s(38.34%)p1.61(61.62%)d0.00(0.03%)	1.017856426	-0.037497464 Hartree
26	BD(1)C8(C7) 8s(39.48%)p1.53(60.47%)d0.00(0.04%)	0.981004005	-0.010802786 Hartree
27	BD(2)C7(C8) 7s(0.01%)p1.00(99.92%)d0.00(0.07%)	0.986368344	-0.094291974 Hartree
28	BD(2)C8(C7) 8s(0.01%)p99.99(99.92%)d5.62(0.07%)	1.024514569	-0.103005759 Hartree
29	BD(1)C7(H11) 7s(28.44%)p2.51(71.50%)d0.00(0.06%)	1.222655856	-0.128098506 Hartree
30	BD(1)H11(C7) 11s(100.00%)	0.773175587	0.087062006 Hartree
31	BD(1)C8(H9) 8s(30.38%)p2.29(69.56%)d0.00(0.06%)	1.213064834	-0.124676641 Hartree
32	BD(1)H9(C8) 9s(100.00%)	0.783186846	0.085482387 Hartree
33	BD(1)C8(H10) 8s(30.12%)p2.32(69.82%)d0.00(0.06%)	1.213693965	-0.123727667 Hartree
34	BD(1)H10(C8) 10s(100.00%)	0.780025172	0.084132358 Hartree
35	BD(1)C13(C14) 13s(38.37%)p1.61(61.59%)d0.00(0.04%)	1.018849272	-0.039952127 Hartree
36	BD(1)C14(C13) 14s(39.70%)p1.52(60.26%)d0.00(0.04%)	0.979132776	-0.011714198 Hartree
37	BD(2)C13(C14) 13s(0.00%)p1.00(99.92%)d0.00(0.07%)	0.980640430	-0.095047893 Hartree
38	BD(2)C14(C13) 14s(0.01%)p1.00(99.93%)d0.00(0.07%)	1.026433983	-0.104873535 Hartree
39	BD(1)C13(H17) 13s(28.40%)p2.52(71.54%)d0.00(0.06%)	1.220730086	-0.133899204 Hartree
40	BD(1)H17(C13) 17s(100.00%)	0.775559434	0.081154844 Hartree
41	BD(1)C14(H15) 14s(30.04%)p2.33(69.90%)d0.00(0.06%)	1.214241528	-0.126133371 Hartree
42	BD(1)H15(C14) 15s(100.00%)	0.780318803	0.082727408 Hartree
43	BD(1)C14(H16) 14s(30.25%)p2.30(69.69%)d0.00(0.06%)	1.209726846	-0.127676109 Hartree
44	BD(1)H16(C14) 16s(100.00%)	0.786804074	0.078794952 Hartree
45	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999291984	-10.048822945 Hartree
46	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999120353	-10.046625278 Hartree
47	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999117807	-10.046856785 Hartree
48	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999302563	-10.048197065 Hartree
49	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999078183	-10.039405899 Hartree
50	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999098373	-10.038714705 Hartree
51	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999071898	-10.041593106 Hartree
52	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999097433	-10.040919762 Hartree
53	RY*(1)C1 s(1.78%)p49.99(88.98%)d5.19(9.24%)	0.003541036	1.166022362 Hartree
54	RY*(2)C1 s(1.87%)p35.19(65.67%)d17.39(32.46%)	0.002140255	1.025512954 Hartree
55	RY*(3)C1 s(16.23%)p4.78(77.50%)d0.39(6.27%)	0.000722436	0.850373089 Hartree
56	RY*(4)C1 s(69.98%)p0.35(24.60%)d0.08(5.41%)	0.000340758	1.336866939 Hartree
57	RY*(5)C1 s(1.22%)p6.39(7.81%)d74.39(90.97%)	0.000213574	1.787343363 Hartree
58	RY*(6)C1 s(10.63%)p2.12(22.48%)d6.30(66.90%)	0.000136232	1.681687245 Hartree
59	RY*(7)C1 s(0.08%)p27.59(2.08%)d99.99(97.84%)	0.000026932	2.247474435 Hartree
60	RY*(8)C1 s(4.56%)p1.58(7.20%)d19.34(88.23%)	0.000012414	2.142032967 Hartree
61	RY*(9)C1 s(0.94%)p2.04(1.92%)d99.99(97.14%)	0.000020211	2.137169353 Hartree
62	RY*(10)C1 s(92.83%)p0.02(1.87%)d0.06(5.30%)	0.000001196	4.036337164 Hartree
63	RY*(1)C2 s(2.04%)p46.43(94.55%)d1.68(3.41%)	0.006556411	1.151731951 Hartree
64	RY*(2)C2 s(3.27%)p26.60(86.97%)d2.99(9.76%)	0.003407700	0.991396661 Hartree
65	RY*(3)C2 s(13.75%)p5.03(69.22%)d1.24(17.04%)	0.001265851	1.067554655 Hartree
66	RY*(4)C2 s(19.88%)p1.58(31.36%)d2.45(48.76%)	0.001051757	1.477182887 Hartree
67	RY*(5)C2 s(0.29%)p12.57(3.67%)d99.99(96.04%)	0.000482447	2.112724465 Hartree
68	RY*(6)C2 s(57.94%)p0.03(1.90%)d0.69(40.16%)	0.000336112	1.974382727 Hartree
69	RY*(7)C2 s(0.08%)p43.96(3.55%)d99.99(96.37%)	0.000116424	2.015550617 Hartree
70	RY*(8)C2 s(13.27%)p0.43(5.67%)d6.11(81.06%)	0.000061955	2.437196762 Hartree
71	RY*(9)C2 s(10.63%)p0.20(2.16%)d8.20(87.21%)	0.000044107	2.385320851 Hartree
72	RY*(10)C2 s(78.91%)p0.01(1.11%)d0.25(19.98%)	0.000008886	3.833694297 Hartree
73	RY*(1)C3 s(5.81%)p15.05(87.39%)d1.17(6.80%)	0.003816134	1.067315282 Hartree
74	RY*(2)C3 s(0.24%)p99.99(91.31%)d35.04(8.45%)	0.003479838	0.945372483 Hartree
75	RY*(3)C3 s(6.85%)p8.29(56.73%)d5.32(36.42%)	0.001856664	1.250116773 Hartree
76	RY*(4)C3 s(44.78%)p0.83(37.13%)d0.40(18.08%)	0.000964069	1.267071057 Hartree
77	RY*(5)C3 s(27.71%)p0.05(1.35%)d2.56(70.93%)	0.000348214	2.086984014 Hartree
78	RY*(6)C3 s(0.01%)p1.00(2.00%)d49.10(97.99%)	0.000273687	2.036909579 Hartree
79	RY*(7)C3 s(14.17%)p1.00(14.23%)d5.05(71.61%)	0.000161658	1.892563688 Hartree
80	RY*(8)C3 s(7.20%)p0.55(3.94%)d12.34(88.86%)	0.000042064	2.364727509 Hartree
81	RY*(9)C3 s(9.69%)p0.54(5.24%)d8.78(85.07%)	0.000048119	2.360243649 Hartree
82	RY*(10)C3 s(83.62%)p0.01(0.81%)d0.19(15.57%)	0.000009962	3.960205686 Hartree
83	RY*(1)C4 s(1.50%)p59.81(89.68%)d5.88(8.82%)	0.003564903	1.165073655 Hartree
84	RY*(2)C4 s(1.33%)p49.45(65.71%)d24.81(32.97%)	0.002246607	1.029864030 Hartree
85	RY*(3)C4 s(15.29%)p5.06(77.44%)d0.48(7.27%)	0.000734233	0.852185074 Hartree
86	RY*(4)C4 s(69.38%)p0.37(25.39%)d0.08(5.23%)	0.000357571	1.320328386 Hartree
87	RY*(5)C4 s(0.08%)p56.21(4.52%)d99.99(95.40%)	0.000207695	1.825291417 Hartree
88	RY*(6)C4 s(13.33%)p1.88(25.10%)d4.62(61.57%)	0.000098006	1.652525201 Hartree
89	RY*(7)C4 s(0.15%)p19.01(2.77%)d99.99(97.08%)	0.000024537	2.209762815 Hartree
90	RY*(8)C4 s(1.23%)p2.45(3.02%)d77.88(95.75%)	0.000024813	2.138693618 Hartree
91	RY*(9)C4 s(0.24%)p22.83(5.47%)d99.99(94.29%)	0.000008504	2.087458732 Hartree
92	RY*(10)C4 s(97.58%)p0.01(1.03%)d0.01(1.39%)	0.000001853	4.147379042 Hartree
93	RY*(1)H5 s(100.00%)	0.001016911	0.638309196 Hartree
94	RY*(1)H6 s(100.00%)	0.001366026	0.662323586 Hartree
95	RY*(1)C7 s(1.14%)p78.31(89.19%)d8.49(9.67%)	0.004184014	1.183688121 Hartree
96	RY*(2)C7 s(7.66%)p10.85(83.13%)d1.20(9.20%)	0.002975125	0.786226254 Hartree
97	RY*(3)C7 s(2.87%)p33.15(95.27%)d0.65(1.86%)	0.002919122	0.724660644 Hartree
98	RY*(4)C7 s(66.59%)p0.14(9.61%)d0.36(23.79%)	0.000350293	1.338529412 Hartree
99	RY*(5)C7 s(25.23%)p0.16(3.94%)d2.81(70.84%)	0.000096858	2.081477221 Hartree
100	RY*(6)C7 s(5.52%)p1.57(8.65%)d15.56(85.83%)	0.000053777	2.077946583 Hartree
101	RY*(7)C7 s(54.40%)p0.08(4.11%)d0.76(41.49%)	0.000029583	3.198460742 Hartree
102	RY*(8)C7 s(0.46%)p0.51(0.24%)d99.99(99.30%)	0.000008472	1.881408204 Hartree
103	RY*(9)C7 s(0.35%)p4.54(1.58%)d99.99(98.08%)	0.000016984	2.324722555 Hartree
104	RY*(10)C7 s(35.78%)p0.13(4.47%)d1.67(59.74%)	0.000004528	2.805917533 Hartree
105	RY*(1)C8 s(0.44%)p99.99(91.32%)d18.84(8.25%)	0.003498206	1.156048510 Hartree
106	RY*(2)C8 s(16.56%)p5.03(83.25%)d0.01(0.19%)	0.001215782	0.658864820 Hartree
107	RY*(3)C8 s(0.44%)p99.99(93.96%)d12.76(5.60%)	0.000174548	0.663542624 Hartree
108	RY*(4)C8 s(58.18%)p0.14(7.92%)d0.58(33.90%)	0.000045684	1.469107474 Hartree
109	RY*(5)C8 s(91.40%)p0.03(2.55%)d0.07(6.05%)	0.000002345	3.956073793 Hartree
110	RY*(6)C8 s(1.69%)p3.38(5.69%)d54.96(92.62%)	0.000011452	2.105196781 Hartree
111	RY*(7)C8 s(0.72%)p2.50(1.79%)d99.99(97.50%)	0.000003594	1.736886189 Hartree
112	RY*(8)C8 s(0.25%)p9.93(2.44%)d99.99(97.31%)	0.000004447	1.996964638 Hartree
113	RY*(9)C8 s(28.08%)p0.33(9.35%)d2.23(62.57%)	0.000008946	1.765969476 Hartree
114	RY*(10)C8 s(2.26%)p0.86(1.95%)d42.32(95.79%)	0.000007958	2.078756981 Hartree
115	RY*(1)H9 s(100.00%)	0.001066232	0.684945749 Hartree
116	RY*(1)H10 s(100.00%)	0.000716276	0.618020745 Hartree
117	RY*(1)H11 s(100.00%)	0.001206981	0.614679851 Hartree
118	RY*(1)H12 s(100.00%)	0.001529368	0.658072378 Hartree
119	RY*(1)C13 s(1.08%)p86.13(93.05%)d5.43(5.87%)	0.005038346	1.106387839 Hartree
120	RY*(2)C13 s(3.23%)p28.68(92.67%)d1.27(4.09%)	0.003317774	0.821984912 Hartree
121	RY*(3)C13 s(0.91%)p89.80(81.28%)d19.69(17.82%)	0.002321446	0.892616456 Hartree
122	RY*(4)C13 s(83.22%)p0.05(4.28%)d0.15(12.50%)	0.000564210	1.206095366 Hartree
123	RY*(5)C13 s(31.03%)p0.04(1.23%)d2.18(67.74%)	0.000094829	2.408270936 Hartree
124	RY*(6)C13 s(5.61%)p1.37(7.70%)d15.44(86.69%)	0.000044955	2.276948341 Hartree
125	RY*(7)C13 s(32.56%)p0.26(8.43%)d1.81(59.01%)	0.000013251	2.624593982 Hartree
126	RY*(8)C13 s(8.43%)p0.88(7.44%)d9.97(84.12%)	0.000011713	2.163035507 Hartree
127	RY*(9)C13 s(32.93%)p0.11(3.55%)d1.93(63.52%)	0.000010934	3.011896495 Hartree
128	RY*(10)C13 s(1.02%)p0.54(0.55%)d96.19(98.43%)	0.000009301	1.919154724 Hartree
129	RY*(1)C14 s(0.16%)p99.99(91.67%)d52.00(8.17%)	0.003801524	1.143362792 Hartree
130	RY*(2)C14 s(17.14%)p4.81(82.40%)d0.03(0.47%)	0.001187533	0.667863269 Hartree
131	RY*(3)C14 s(0.21%)p99.99(93.75%)d29.34(6.04%)	0.000143170	0.667213100 Hartree
132	RY*(4)C14 s(68.70%)p0.14(9.29%)d0.32(22.01%)	0.000036088	1.174831557 Hartree
133	RY*(5)C14 s(95.88%)p0.04(4.05%)d0.00(0.07%)	0.000001891	3.935416098 Hartree
134	RY*(6)C14 s(0.03%)p68.26(2.10%)d99.99(97.87%)	0.000004867	2.154229720 Hartree
135	RY*(7)C14 s(13.90%)p0.29(4.01%)d5.91(82.10%)	0.000007948	1.932892426 Hartree
136	RY*(8)C14 s(0.97%)p5.61(5.42%)d96.75(93.61%)	0.000007709	2.063004816 Hartree
137	RY*(9)C14 s(0.72%)p6.74(4.83%)d99.99(94.45%)	0.000003928	1.957616576 Hartree
138	RY*(10)C14 s(2.31%)p1.17(2.70%)d41.13(94.99%)	0.000002062	1.839257010 Hartree
139	RY*(1)H15 s(100.00%)	0.000804414	0.616599046 Hartree
140	RY*(1)H16 s(100.00%)	0.000881230	0.642399241 Hartree
141	RY*(1)H17 s(100.00%)	0.001176547	0.615793311 Hartree
142	RY*(1)H18 s(100.00%)	0.001684967	0.669649532 Hartree
143	RY*(1)H19 s(100.00%)	0.000932881	0.638737077 Hartree
144	RY*(1)H20 s(100.00%)	0.001285086	0.664744841 Hartree

Natural Bond Orbitals

Display Range		- / 144
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	7046, 7047	1.971251637	-0.547715312 Hartree
2	BD(1)C1-C4	7048, 7049	1.985758595	-0.546182398 Hartree
3	BD(1)C1-H19	7050, 7051	1.990443450	-0.486115999 Hartree
4	BD(1)C1-H20	7052, 7053	1.987371230	-0.486012099 Hartree
5	BD(1)C2-C3	7054, 7055	1.959648276	-0.551755053 Hartree
6	BD(1)C2-C13	7056, 7057	1.980468135	-0.613500378 Hartree
7	BD(1)C2-H18	7058, 7059	1.977376222	-0.482984904 Hartree
8	BD(1)C3-C4	7060, 7061	1.977221305	-0.546214735 Hartree
9	BD(1)C3-C7	7062, 7063	1.980692709	-0.614427126 Hartree
10	BD(1)C3-H12	7064, 7065	1.966687373	-0.482031644 Hartree
11	BD(1)C4-H5	7066, 7067	1.991400120	-0.486479762 Hartree
12	BD(1)C4-H6	7068, 7069	1.987121046	-0.484911646 Hartree
13	BD(1)C7-C8	7070, 7071	1.990199125	-0.721478148 Hartree
14	BD(2)C7-C8	7072, 7073	1.982667025	-0.256098021 Hartree
15	BD(1)C7-H11	7074, 7075	1.978858700	-0.500284051 Hartree
16	BD(1)C8-H9	7076, 7077	1.986019960	-0.503982175 Hartree
17	BD(1)C8-H10	7078, 7079	1.986467124	-0.502603840 Hartree
18	BD(1)C13-C14	7080, 7081	1.989936853	-0.723904743 Hartree
19	BD(2)C13-C14	7082, 7083	1.976219329	-0.257477622 Hartree
20	BD(1)C13-H17	7084, 7085	1.978852450	-0.504671093 Hartree
21	BD(1)C14-H15	7086, 7087	1.986965180	-0.504161950 Hartree
22	BD(1)C14-H16	7088, 7089	1.986479790	-0.506388574 Hartree
23	CR(1)C1	7090	1.999291984	-10.048822945 Hartree
24	CR(1)C2	7091	1.999120353	-10.046625278 Hartree
25	CR(1)C3	7092	1.999117807	-10.046856785 Hartree
26	CR(1)C4	7093	1.999302563	-10.048197065 Hartree
27	CR(1)C7	7094	1.999078183	-10.039405899 Hartree
28	CR(1)C8	7095	1.999098373	-10.038714705 Hartree
29	CR(1)C13	7096	1.999071898	-10.041593106 Hartree
30	CR(1)C14	7097	1.999097433	-10.040919762 Hartree
31	RY*(1)C1	7098	0.003541036	1.166022362 Hartree
32	RY*(2)C1	7099	0.002140255	1.025512954 Hartree
33	RY*(3)C1	7100	0.000722436	0.850373089 Hartree
34	RY*(4)C1	7101	0.000340758	1.336866939 Hartree
35	RY*(5)C1	7102	0.000213574	1.787343363 Hartree
36	RY*(6)C1	7103	0.000136232	1.681687245 Hartree
37	RY*(7)C1	7104	0.000026932	2.247474435 Hartree
38	RY*(8)C1	7105	0.000012414	2.142032967 Hartree
39	RY*(9)C1	7106	0.000020211	2.137169353 Hartree
40	RY*(10)C1	7107	0.000001196	4.036337164 Hartree
41	RY*(1)C2	7108	0.006556411	1.151731951 Hartree
42	RY*(2)C2	7109	0.003407700	0.991396661 Hartree
43	RY*(3)C2	7110	0.001265851	1.067554655 Hartree
44	RY*(4)C2	7111	0.001051757	1.477182887 Hartree
45	RY*(5)C2	7112	0.000482447	2.112724465 Hartree
46	RY*(6)C2	7113	0.000336112	1.974382727 Hartree
47	RY*(7)C2	7114	0.000116424	2.015550617 Hartree
48	RY*(8)C2	7115	0.000061955	2.437196762 Hartree
49	RY*(9)C2	7116	0.000044107	2.385320851 Hartree
50	RY*(10)C2	7117	0.000008886	3.833694297 Hartree
51	RY*(1)C3	7118	0.003816134	1.067315282 Hartree
52	RY*(2)C3	7119	0.003479838	0.945372483 Hartree
53	RY*(3)C3	7120	0.001856664	1.250116773 Hartree
54	RY*(4)C3	7121	0.000964069	1.267071057 Hartree
55	RY*(5)C3	7122	0.000348214	2.086984014 Hartree
56	RY*(6)C3	7123	0.000273687	2.036909579 Hartree
57	RY*(7)C3	7124	0.000161658	1.892563688 Hartree
58	RY*(8)C3	7125	0.000042064	2.364727509 Hartree
59	RY*(9)C3	7126	0.000048119	2.360243649 Hartree
60	RY*(10)C3	7127	0.000009962	3.960205686 Hartree
61	RY*(1)C4	7128	0.003564903	1.165073655 Hartree
62	RY*(2)C4	7129	0.002246607	1.029864030 Hartree
63	RY*(3)C4	7130	0.000734233	0.852185074 Hartree
64	RY*(4)C4	7131	0.000357571	1.320328386 Hartree
65	RY*(5)C4	7132	0.000207695	1.825291417 Hartree
66	RY*(6)C4	7133	0.000098006	1.652525201 Hartree
67	RY*(7)C4	7134	0.000024537	2.209762815 Hartree
68	RY*(8)C4	7135	0.000024813	2.138693618 Hartree
69	RY*(9)C4	7136	0.000008504	2.087458732 Hartree
70	RY*(10)C4	7137	0.000001853	4.147379042 Hartree
71	RY*(1)H5	7138	0.001016911	0.638309196 Hartree
72	RY*(1)H6	7139	0.001366026	0.662323586 Hartree
73	RY*(1)C7	7140	0.004184014	1.183688121 Hartree
74	RY*(2)C7	7141	0.002975125	0.786226254 Hartree
75	RY*(3)C7	7142	0.002919122	0.724660644 Hartree
76	RY*(4)C7	7143	0.000350293	1.338529412 Hartree
77	RY*(5)C7	7144	0.000096858	2.081477221 Hartree
78	RY*(6)C7	7145	0.000053777	2.077946583 Hartree
79	RY*(7)C7	7146	0.000029583	3.198460742 Hartree
80	RY*(8)C7	7147	0.000008472	1.881408204 Hartree
81	RY*(9)C7	7148	0.000016984	2.324722555 Hartree
82	RY*(10)C7	7149	0.000004528	2.805917533 Hartree
83	RY*(1)C8	7150	0.003498206	1.156048510 Hartree
84	RY*(2)C8	7151	0.001215782	0.658864820 Hartree
85	RY*(3)C8	7152	0.000174548	0.663542624 Hartree
86	RY*(4)C8	7153	0.000045684	1.469107474 Hartree
87	RY*(5)C8	7154	0.000002345	3.956073793 Hartree
88	RY*(6)C8	7155	0.000011452	2.105196781 Hartree
89	RY*(7)C8	7156	0.000003594	1.736886189 Hartree
90	RY*(8)C8	7157	0.000004447	1.996964638 Hartree
91	RY*(9)C8	7158	0.000008946	1.765969476 Hartree
92	RY*(10)C8	7159	0.000007958	2.078756981 Hartree
93	RY*(1)H9	7160	0.001066232	0.684945749 Hartree
94	RY*(1)H10	7161	0.000716276	0.618020745 Hartree
95	RY*(1)H11	7162	0.001206981	0.614679851 Hartree
96	RY*(1)H12	7163	0.001529368	0.658072378 Hartree
97	RY*(1)C13	7164	0.005038346	1.106387839 Hartree
98	RY*(2)C13	7165	0.003317774	0.821984912 Hartree
99	RY*(3)C13	7166	0.002321446	0.892616456 Hartree
100	RY*(4)C13	7167	0.000564210	1.206095366 Hartree
101	RY*(5)C13	7168	0.000094829	2.408270936 Hartree
102	RY*(6)C13	7169	0.000044955	2.276948341 Hartree
103	RY*(7)C13	7170	0.000013251	2.624593982 Hartree
104	RY*(8)C13	7171	0.000011713	2.163035507 Hartree
105	RY*(9)C13	7172	0.000010934	3.011896495 Hartree
106	RY*(10)C13	7173	0.000009301	1.919154724 Hartree
107	RY*(1)C14	7174	0.003801524	1.143362792 Hartree
108	RY*(2)C14	7175	0.001187533	0.667863269 Hartree
109	RY*(3)C14	7176	0.000143170	0.667213100 Hartree
110	RY*(4)C14	7177	0.000036088	1.174831557 Hartree
111	RY*(5)C14	7178	0.000001891	3.935416098 Hartree
112	RY*(6)C14	7179	0.000004867	2.154229720 Hartree
113	RY*(7)C14	7180	0.000007948	1.932892426 Hartree
114	RY*(8)C14	7181	0.000007709	2.063004816 Hartree
115	RY*(9)C14	7182	0.000003928	1.957616576 Hartree
116	RY*(10)C14	7183	0.000002062	1.839257010 Hartree
117	RY*(1)H15	7184	0.000804414	0.616599046 Hartree
118	RY*(1)H16	7185	0.000881230	0.642399241 Hartree
119	RY*(1)H17	7186	0.001176547	0.615793311 Hartree
120	RY*(1)H18	7187	0.001684967	0.669649532 Hartree
121	RY*(1)H19	7188	0.000932881	0.638737077 Hartree
122	RY*(1)H20	7189	0.001285086	0.664744841 Hartree
123	BD*(1)C1-C2		0.013444079	0.369699617 Hartree
124	BD*(1)C1-C4		0.003312718	0.370242231 Hartree
125	BD*(1)C1-H19		0.010565726	0.442782806 Hartree
126	BD*(1)C1-H20		0.011640225	0.433560128 Hartree
127	BD*(1)C2-C3		0.022662631	0.370322265 Hartree
128	BD*(1)C2-C13		0.022510990	0.449201530 Hartree
129	BD*(1)C2-H18		0.018042030	0.434467620 Hartree
130	BD*(1)C3-C4		0.009596080	0.369105062 Hartree
131	BD*(1)C3-C7		0.022980581	0.453955230 Hartree
132	BD*(1)C3-H12		0.021228587	0.434338520 Hartree
133	BD*(1)C4-H5		0.011038968	0.441598093 Hartree
134	BD*(1)C4-H6		0.011717914	0.433814845 Hartree
135	BD*(1)C7-C8		0.008661305	0.673177898 Hartree
136	BD*(2)C7-C8		0.028215888	0.058800288 Hartree
137	BD*(1)C7-H11		0.016972742	0.459247552 Hartree
138	BD*(1)C8-H9		0.010231720	0.464787921 Hartree
139	BD*(1)C8-H10		0.007252013	0.463008531 Hartree
140	BD*(1)C13-C14		0.008045194	0.672238417 Hartree
141	BD*(2)C13-C14		0.030855084	0.057556194 Hartree
142	BD*(1)C13-H17		0.017437070	0.451926733 Hartree
143	BD*(1)C14-H15		0.007595151	0.460755986 Hartree
144	BD*(1)C14-H16		0.010051129	0.457507418 Hartree

Quote

MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM."

WebMO Job Summary

610680: C8H12, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote