WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₁₂
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-312.047539061 Hartree
Dipole Moment	0.2843 Debye
Server	default (2770073)
CPU time	60.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.3576236	0.07864185830
b	2.2845996	0.07620603985
c	1.6352118	0.05454479445

Molecular Orbitals

Display Range		- / 144
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18841 Hartree
2	-	2	-10.18821 Hartree
3	-	2	-10.17957 Hartree
4	-	2	-10.17943 Hartree
5	-	2	-10.17875 Hartree
6	-	2	-10.17856 Hartree
7	-	2	-10.17115 Hartree
8	-	2	-10.17115 Hartree
9	-	2	-0.83943 Hartree
10	-	2	-0.75900 Hartree
11	-	2	-0.75101 Hartree
12	-	2	-0.69608 Hartree
13	-	2	-0.63808 Hartree
14	-	2	-0.58575 Hartree
15	-	2	-0.57857 Hartree
16	-	2	-0.50250 Hartree
17	-	2	-0.46546 Hartree
18	-	2	-0.44146 Hartree
19	-	2	-0.43660 Hartree
20	-	2	-0.41725 Hartree
21	-	2	-0.40366 Hartree
22	-	2	-0.39513 Hartree
23	-	2	-0.37514 Hartree
24	-	2	-0.36763 Hartree
25	-	2	-0.34468 Hartree
26	-	2	-0.33455 Hartree
27	-	2	-0.31505 Hartree
28	-	2	-0.30100 Hartree
29	-	2	-0.29900 Hartree
30	-	2	-0.20622 Hartree
31	-	0	-0.01730 Hartree
32	-	0	0.08339 Hartree
33	-	0	0.10029 Hartree
34	-	0	0.12480 Hartree
35	-	0	0.12741 Hartree
36	-	0	0.13698 Hartree
37	-	0	0.16038 Hartree
38	-	0	0.16734 Hartree
39	-	0	0.17366 Hartree
40	-	0	0.18102 Hartree
41	-	0	0.18201 Hartree
42	-	0	0.18392 Hartree
43	-	0	0.19413 Hartree
44	-	0	0.21589 Hartree
45	-	0	0.22937 Hartree
46	-	0	0.25326 Hartree
47	-	0	0.26879 Hartree
48	-	0	0.26936 Hartree
49	-	0	0.27326 Hartree
50	-	0	0.34340 Hartree
51	-	0	0.44200 Hartree
52	-	0	0.49319 Hartree
53	-	0	0.49666 Hartree
54	-	0	0.50446 Hartree
55	-	0	0.51795 Hartree
56	-	0	0.52729 Hartree
57	-	0	0.54872 Hartree
58	-	0	0.58081 Hartree
59	-	0	0.58812 Hartree
60	-	0	0.60727 Hartree
61	-	0	0.62356 Hartree
62	-	0	0.63201 Hartree
63	-	0	0.64028 Hartree
64	-	0	0.66232 Hartree
65	-	0	0.68002 Hartree
66	-	0	0.68234 Hartree
67	-	0	0.69961 Hartree
68	-	0	0.75039 Hartree
69	-	0	0.76630 Hartree
70	-	0	0.81390 Hartree
71	-	0	0.81882 Hartree
72	-	0	0.83522 Hartree
73	-	0	0.84882 Hartree
74	-	0	0.87421 Hartree
75	-	0	0.87463 Hartree
76	-	0	0.88417 Hartree
77	-	0	0.89550 Hartree
78	-	0	0.90151 Hartree
79	-	0	0.91536 Hartree
80	-	0	0.93641 Hartree
81	-	0	0.94245 Hartree
82	-	0	0.95951 Hartree
83	-	0	0.96632 Hartree
84	-	0	0.97968 Hartree
85	-	0	0.98819 Hartree
86	-	0	1.00435 Hartree
87	-	0	1.03119 Hartree
88	-	0	1.09662 Hartree
89	-	0	1.16093 Hartree
90	-	0	1.16931 Hartree
91	-	0	1.21015 Hartree
92	-	0	1.34869 Hartree
93	-	0	1.36222 Hartree
94	-	0	1.41217 Hartree
95	-	0	1.44390 Hartree
96	-	0	1.49536 Hartree
97	-	0	1.51085 Hartree
98	-	0	1.52810 Hartree
99	-	0	1.57879 Hartree
100	-	0	1.70383 Hartree
101	-	0	1.71575 Hartree
102	-	0	1.75347 Hartree
103	-	0	1.76773 Hartree
104	-	0	1.80873 Hartree
105	-	0	1.84343 Hartree
106	-	0	1.87439 Hartree
107	-	0	1.87745 Hartree
108	-	0	1.90121 Hartree
109	-	0	1.94262 Hartree
110	-	0	1.95408 Hartree
111	-	0	1.98011 Hartree
112	-	0	2.01179 Hartree
113	-	0	2.02237 Hartree
114	-	0	2.08351 Hartree
115	-	0	2.13239 Hartree
116	-	0	2.16877 Hartree
117	-	0	2.17361 Hartree
118	-	0	2.21254 Hartree
119	-	0	2.24182 Hartree
120	-	0	2.26376 Hartree
121	-	0	2.27111 Hartree
122	-	0	2.33114 Hartree
123	-	0	2.38263 Hartree
124	-	0	2.40230 Hartree
125	-	0	2.40641 Hartree
126	-	0	2.52182 Hartree
127	-	0	2.52617 Hartree
128	-	0	2.58307 Hartree
129	-	0	2.63047 Hartree
130	-	0	2.65283 Hartree
131	-	0	2.69263 Hartree
132	-	0	2.73092 Hartree
133	-	0	2.75979 Hartree
134	-	0	2.79049 Hartree
135	-	0	2.96687 Hartree
136	-	0	3.18522 Hartree
137	-	0	4.11150 Hartree
138	-	0	4.16554 Hartree
139	-	0	4.20358 Hartree
140	-	0	4.28919 Hartree
141	-	0	4.34962 Hartree
142	-	0	4.49418 Hartree
143	-	0	4.50452 Hartree
144	-	0	4.66915 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.28088
2	C	-0.19415
3	C	-0.26083
4	C	-0.26083
5	C	-0.19415
6	C	-0.28088
7	C	-0.66472
8	H	0.23170
9	H	0.23475
10	H	0.22641
11	H	0.24657
12	H	0.22803
13	H	0.23311
14	H	0.23311
15	H	0.22803
16	C	-0.66472
17	H	0.22641
18	H	0.23170
19	H	0.23475
20	H	0.24657

Natural Atomic Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999187398	-10.046587940 Hartree
2	C1 Val(2S)	0.971317618	-0.205349110 Hartree
3	C1 Ryd(3S)	0.000819303	1.534696359 Hartree
4	C1 Ryd(4S)	0.000022651	4.354774764 Hartree
5	C1 Val(2p)	1.082946151	-0.067555751 Hartree
6	C1 Ryd(3p)	0.003795608	0.817651297 Hartree
7	C1 Val(2p)	1.079341568	-0.070763968 Hartree
8	C1 Ryd(3p)	0.002680742	0.842406992 Hartree
9	C1 Val(2p)	1.133166537	-0.070795624 Hartree
10	C1 Ryd(3p)	0.003814395	0.821253343 Hartree
11	C1 Ryd(3d)	0.000722864	2.086403387 Hartree
12	C1 Ryd(3d)	0.000939201	2.184560303 Hartree
13	C1 Ryd(3d)	0.000762161	2.073483227 Hartree
14	C1 Ryd(3d)	0.000723535	2.245687871 Hartree
15	C1 Ryd(3d)	0.000641654	2.214011921 Hartree
16	C2 Cor(1S)	1.999051591	-10.032347427 Hartree
17	C2 Val(2S)	0.965034045	-0.167264713 Hartree
18	C2 Ryd(3S)	0.001504840	1.063320364 Hartree
19	C2 Ryd(4S)	0.000053470	4.279112032 Hartree
20	C2 Val(2p)	1.183039977	-0.038305288 Hartree
21	C2 Ryd(3p)	0.004250742	1.065925028 Hartree
22	C2 Val(2p)	0.987919510	-0.089332363 Hartree
23	C2 Ryd(3p)	0.002985597	0.668644783 Hartree
24	C2 Val(2p)	1.043303675	-0.022415870 Hartree
25	C2 Ryd(3p)	0.004022058	0.704613516 Hartree
26	C2 Ryd(3d)	0.000232805	1.868861615 Hartree
27	C2 Ryd(3d)	0.000598510	2.364710742 Hartree
28	C2 Ryd(3d)	0.000700590	2.027582303 Hartree
29	C2 Ryd(3d)	0.000761681	2.181475494 Hartree
30	C2 Ryd(3d)	0.000695597	2.390903036 Hartree
31	C3 Cor(1S)	1.999010001	-10.031213153 Hartree
32	C3 Val(2S)	0.965468749	-0.159254513 Hartree
33	C3 Ryd(3S)	0.000696600	1.135534520 Hartree
34	C3 Ryd(4S)	0.000036062	4.076740195 Hartree
35	C3 Val(2p)	1.078010969	-0.026034020 Hartree
36	C3 Ryd(3p)	0.004647049	0.814791237 Hartree
37	C3 Val(2p)	1.021007893	-0.090447113 Hartree
38	C3 Ryd(3p)	0.000812025	0.639803734 Hartree
39	C3 Val(2p)	1.183194186	-0.042327682 Hartree
40	C3 Ryd(3p)	0.005028903	0.999610734 Hartree
41	C3 Ryd(3d)	0.000488400	1.913223719 Hartree
42	C3 Ryd(3d)	0.000757058	2.394808658 Hartree
43	C3 Ryd(3d)	0.000494228	1.896391564 Hartree
44	C3 Ryd(3d)	0.000458046	2.311126466 Hartree
45	C3 Ryd(3d)	0.000717620	2.329687785 Hartree
46	C4 Cor(1S)	1.999010001	-10.031213153 Hartree
47	C4 Val(2S)	0.965468749	-0.159254513 Hartree
48	C4 Ryd(3S)	0.000696600	1.135534520 Hartree
49	C4 Ryd(4S)	0.000036062	4.076740195 Hartree
50	C4 Val(2p)	1.078010969	-0.026034020 Hartree
51	C4 Ryd(3p)	0.004647049	0.814791237 Hartree
52	C4 Val(2p)	1.021007893	-0.090447113 Hartree
53	C4 Ryd(3p)	0.000812025	0.639803734 Hartree
54	C4 Val(2p)	1.183194186	-0.042327682 Hartree
55	C4 Ryd(3p)	0.005028903	0.999610734 Hartree
56	C4 Ryd(3d)	0.000488400	1.913223719 Hartree
57	C4 Ryd(3d)	0.000757058	2.394808658 Hartree
58	C4 Ryd(3d)	0.000494228	1.896391564 Hartree
59	C4 Ryd(3d)	0.000458046	2.311126466 Hartree
60	C4 Ryd(3d)	0.000717620	2.329687785 Hartree
61	C5 Cor(1S)	1.999051591	-10.032347427 Hartree
62	C5 Val(2S)	0.965034045	-0.167264713 Hartree
63	C5 Ryd(3S)	0.001504840	1.063320364 Hartree
64	C5 Ryd(4S)	0.000053470	4.279112032 Hartree
65	C5 Val(2p)	1.183039977	-0.038305288 Hartree
66	C5 Ryd(3p)	0.004250742	1.065925028 Hartree
67	C5 Val(2p)	0.987919510	-0.089332363 Hartree
68	C5 Ryd(3p)	0.002985597	0.668644783 Hartree
69	C5 Val(2p)	1.043303675	-0.022415870 Hartree
70	C5 Ryd(3p)	0.004022058	0.704613516 Hartree
71	C5 Ryd(3d)	0.000232805	1.868861615 Hartree
72	C5 Ryd(3d)	0.000598510	2.364710742 Hartree
73	C5 Ryd(3d)	0.000700590	2.027582303 Hartree
74	C5 Ryd(3d)	0.000761681	2.181475494 Hartree
75	C5 Ryd(3d)	0.000695597	2.390903036 Hartree
76	C6 Cor(1S)	1.999187398	-10.046587940 Hartree
77	C6 Val(2S)	0.971317618	-0.205349110 Hartree
78	C6 Ryd(3S)	0.000819303	1.534696359 Hartree
79	C6 Ryd(4S)	0.000022651	4.354774764 Hartree
80	C6 Val(2p)	1.082946151	-0.067555751 Hartree
81	C6 Ryd(3p)	0.003795608	0.817651297 Hartree
82	C6 Val(2p)	1.079341568	-0.070763968 Hartree
83	C6 Ryd(3p)	0.002680742	0.842406992 Hartree
84	C6 Val(2p)	1.133166537	-0.070795624 Hartree
85	C6 Ryd(3p)	0.003814395	0.821253343 Hartree
86	C6 Ryd(3d)	0.000722864	2.086403387 Hartree
87	C6 Ryd(3d)	0.000939201	2.184560303 Hartree
88	C6 Ryd(3d)	0.000762161	2.073483227 Hartree
89	C6 Ryd(3d)	0.000723535	2.245687871 Hartree
90	C6 Ryd(3d)	0.000641654	2.214011921 Hartree
91	C7 Cor(1S)	1.999416012	-10.040484841 Hartree
92	C7 Val(2S)	1.100928725	-0.246180874 Hartree
93	C7 Ryd(3S)	0.000395974	1.340710589 Hartree
94	C7 Ryd(4S)	0.000014061	4.222576143 Hartree
95	C7 Val(2p)	1.243980924	-0.074390032 Hartree
96	C7 Ryd(3p)	0.001896978	0.717604768 Hartree
97	C7 Val(2p)	1.080530550	-0.061942110 Hartree
98	C7 Ryd(3p)	0.001056091	0.569808735 Hartree
99	C7 Val(2p)	1.231631098	-0.072624585 Hartree
100	C7 Ryd(3p)	0.001484324	0.695925060 Hartree
101	C7 Ryd(3d)	0.000695695	2.020467999 Hartree
102	C7 Ryd(3d)	0.000644118	2.054643494 Hartree
103	C7 Ryd(3d)	0.000624416	2.018793370 Hartree
104	C7 Ryd(3d)	0.000644913	2.179286991 Hartree
105	C7 Ryd(3d)	0.000771188	2.120685503 Hartree
106	H8 Val(1S)	0.767381473	0.093658284 Hartree
107	H8 Ryd(2S)	0.000917117	0.657665205 Hartree
108	H9 Val(1S)	0.764127923	0.100110631 Hartree
109	H9 Ryd(2S)	0.001117088	0.682104926 Hartree
110	H10 Val(1S)	0.772464930	0.089779572 Hartree
111	H10 Ryd(2S)	0.001129584	0.669451396 Hartree
112	H11 Val(1S)	0.751586126	0.099184979 Hartree
113	H11 Ryd(2S)	0.001841721	0.675797985 Hartree
114	H12 Val(1S)	0.770980484	0.100172008 Hartree
115	H12 Ryd(2S)	0.000986937	0.589426202 Hartree
116	H13 Val(1S)	0.765906466	0.101788052 Hartree
117	H13 Ryd(2S)	0.000981218	0.578185016 Hartree
118	H14 Val(1S)	0.765906466	0.101788052 Hartree
119	H14 Ryd(2S)	0.000981218	0.578185016 Hartree
120	H15 Val(1S)	0.770980484	0.100172008 Hartree
121	H15 Ryd(2S)	0.000986937	0.589426202 Hartree
122	C16 Cor(1S)	1.999416012	-10.040484841 Hartree
123	C16 Val(2S)	1.100928725	-0.246180874 Hartree
124	C16 Ryd(3S)	0.000395974	1.340710589 Hartree
125	C16 Ryd(4S)	0.000014061	4.222576143 Hartree
126	C16 Val(2p)	1.243980924	-0.074390032 Hartree
127	C16 Ryd(3p)	0.001896978	0.717604768 Hartree
128	C16 Val(2p)	1.080530550	-0.061942110 Hartree
129	C16 Ryd(3p)	0.001056091	0.569808735 Hartree
130	C16 Val(2p)	1.231631098	-0.072624585 Hartree
131	C16 Ryd(3p)	0.001484324	0.695925060 Hartree
132	C16 Ryd(3d)	0.000695695	2.020467999 Hartree
133	C16 Ryd(3d)	0.000644118	2.054643494 Hartree
134	C16 Ryd(3d)	0.000624416	2.018793370 Hartree
135	C16 Ryd(3d)	0.000644913	2.179286991 Hartree
136	C16 Ryd(3d)	0.000771188	2.120685503 Hartree
137	H17 Val(1S)	0.772464930	0.089779572 Hartree
138	H17 Ryd(2S)	0.001129584	0.669451396 Hartree
139	H18 Val(1S)	0.767381473	0.093658284 Hartree
140	H18 Ryd(2S)	0.000917117	0.657665205 Hartree
141	H19 Val(1S)	0.764127923	0.100110631 Hartree
142	H19 Ryd(2S)	0.001117088	0.682104926 Hartree
143	H20 Val(1S)	0.751586126	0.099184979 Hartree
144	H20 Ryd(2S)	0.001841721	0.675797985 Hartree

Natural Hybrid Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.84%)p2.87(74.11%)d0.00(0.05%)	1.018116331	-0.090465288 Hartree
2	BD(1)C2(C1) 2s(32.50%)p2.08(67.46%)d0.00(0.04%)	0.980817129	-0.072379121 Hartree
3	BD(1)C1(C6) 1s(26.36%)p2.79(73.60%)d0.00(0.04%)	0.999767259	-0.093029574 Hartree
4	BD(1)C6(C1) 6s(26.36%)p2.79(73.60%)d0.00(0.04%)	0.999767259	-0.093029574 Hartree
5	BD(1)C1(C16) 1s(25.56%)p2.91(74.40%)d0.00(0.04%)	1.015882690	-0.099961905 Hartree
6	BD(1)C16(C1) 16s(28.06%)p2.56(71.90%)d0.00(0.04%)	0.975403690	-0.087058547 Hartree
7	BD(1)C1(H20) 1s(22.21%)p3.50(77.72%)d0.00(0.07%)	1.236717418	-0.117215250 Hartree
8	BD(1)H20(C1) 20s(100.00%)	0.751578743	0.101005409 Hartree
9	BD(1)C2(C3) 2s(37.81%)p1.64(62.15%)d0.00(0.04%)	0.992557711	-0.015945236 Hartree
10	BD(1)C3(C2) 3s(37.75%)p1.65(62.21%)d0.00(0.04%)	1.004819713	-0.022795128 Hartree
11	BD(2)C2(C3) 2s(0.06%)p99.99(99.87%)d1.12(0.07%)	0.987116585	-0.091020130 Hartree
12	BD(2)C3(C2) 3s(0.12%)p99.99(99.82%)d0.47(0.06%)	1.020076499	-0.091583852 Hartree
13	BD(1)C2(H15) 2s(29.57%)p2.38(70.37%)d0.00(0.06%)	1.224275060	-0.121682676 Hartree
14	BD(1)H15(C2) 15s(100.00%)	0.770977778	0.101199366 Hartree
15	BD(1)C3(C4) 3s(32.64%)p2.06(67.31%)d0.00(0.04%)	0.999139053	-0.062138284 Hartree
16	BD(1)C4(C3) 4s(32.64%)p2.06(67.31%)d0.00(0.04%)	0.999139053	-0.062138284 Hartree
17	BD(1)C3(H14) 3s(29.45%)p2.39(70.50%)d0.00(0.06%)	1.228613544	-0.123618113 Hartree
18	BD(1)H14(C3) 14s(100.00%)	0.765904466	0.102660552 Hartree
19	BD(1)C4(C5) 4s(37.75%)p1.65(62.21%)d0.00(0.04%)	1.004819713	-0.022795128 Hartree
20	BD(1)C5(C4) 5s(37.81%)p1.64(62.15%)d0.00(0.04%)	0.992557711	-0.015945236 Hartree
21	BD(2)C4(C5) 4s(0.12%)p99.99(99.82%)d0.47(0.06%)	1.020076499	-0.091583852 Hartree
22	BD(2)C5(C4) 5s(0.06%)p99.99(99.87%)d1.12(0.07%)	0.987116585	-0.091020130 Hartree
23	BD(1)C4(H13) 4s(29.45%)p2.39(70.50%)d0.00(0.06%)	1.228613544	-0.123618113 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.765904466	0.102660552 Hartree
25	BD(1)C5(C6) 5s(32.50%)p2.08(67.46%)d0.00(0.04%)	0.980817129	-0.072379121 Hartree
26	BD(1)C6(C5) 6s(25.84%)p2.87(74.11%)d0.00(0.05%)	1.018116331	-0.090465288 Hartree
27	BD(1)C5(H12) 5s(29.57%)p2.38(70.37%)d0.00(0.06%)	1.224275060	-0.121682676 Hartree
28	BD(1)H12(C5) 12s(100.00%)	0.770977778	0.101199366 Hartree
29	BD(1)C6(C7) 6s(25.56%)p2.91(74.40%)d0.00(0.04%)	1.015882690	-0.099961905 Hartree
30	BD(1)C7(C6) 7s(28.06%)p2.56(71.90%)d0.00(0.04%)	0.975403690	-0.087058547 Hartree
31	BD(1)C6(H11) 6s(22.21%)p3.50(77.72%)d0.00(0.07%)	1.236717418	-0.117215250 Hartree
32	BD(1)H11(C6) 11s(100.00%)	0.751578743	0.101005409 Hartree
33	BD(1)C7(H8) 7s(24.08%)p3.15(75.85%)d0.00(0.06%)	1.227662890	-0.118068518 Hartree
34	BD(1)H8(C7) 8s(100.00%)	0.767381264	0.093960357 Hartree
35	BD(1)C7(H9) 7s(24.10%)p3.15(75.84%)d0.00(0.06%)	1.234582918	-0.118712446 Hartree
36	BD(1)H9(C7) 9s(100.00%)	0.764126569	0.100883917 Hartree
37	BD(1)C7(H10) 7s(23.73%)p3.21(76.21%)d0.00(0.07%)	1.223142177	-0.117077925 Hartree
38	BD(1)H10(C7) 10s(100.00%)	0.772463564	0.090548217 Hartree
39	BD(1)C16(H17) 16s(23.73%)p3.21(76.21%)d0.00(0.07%)	1.223142177	-0.117077925 Hartree
40	BD(1)H17(C16) 17s(100.00%)	0.772463564	0.090548217 Hartree
41	BD(1)C16(H18) 16s(24.08%)p3.15(75.85%)d0.00(0.06%)	1.227662890	-0.118068518 Hartree
42	BD(1)H18(C16) 18s(100.00%)	0.767381264	0.093960357 Hartree
43	BD(1)C16(H19) 16s(24.10%)p3.15(75.84%)d0.00(0.06%)	1.234582918	-0.118712446 Hartree
44	BD(1)H19(C16) 19s(100.00%)	0.764126569	0.100883917 Hartree
45	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999187255	-10.046465648 Hartree
46	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999055646	-10.032637128 Hartree
47	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999013821	-10.031627016 Hartree
48	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999013821	-10.031627016 Hartree
49	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999055646	-10.032637128 Hartree
50	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999187255	-10.046465648 Hartree
51	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999416116	-10.040118001 Hartree
52	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999416116	-10.040118001 Hartree
53	RY*(1)C1 s(0.62%)p99.99(93.62%)d9.28(5.76%)	0.004908265	1.099738565 Hartree
54	RY*(2)C1 s(2.72%)p32.82(89.39%)d2.89(7.88%)	0.002396085	0.913128105 Hartree
55	RY*(3)C1 s(0.40%)p99.99(93.14%)d15.98(6.46%)	0.002226671	0.874440202 Hartree
56	RY*(4)C1 s(46.24%)p0.07(3.21%)d1.09(50.55%)	0.000612755	1.751912745 Hartree
57	RY*(5)C1 s(36.85%)p0.06(2.32%)d1.65(60.84%)	0.000422730	1.865729756 Hartree
58	RY*(6)C1 s(2.83%)p0.88(2.48%)d33.41(94.68%)	0.000333459	2.035921414 Hartree
59	RY*(7)C1 s(4.49%)p0.99(4.46%)d20.30(91.05%)	0.000165600	2.117682553 Hartree
60	RY*(8)C1 s(3.24%)p1.52(4.92%)d28.35(91.84%)	0.000087468	2.152430620 Hartree
61	RY*(9)C1 s(5.31%)p1.18(6.28%)d16.66(88.41%)	0.000042873	2.098771812 Hartree
62	RY*(10)C1 s(97.33%)p0.00(0.36%)d0.02(2.32%)	0.000014527	4.251258963 Hartree
63	RY*(1)C2 s(0.38%)p99.99(90.59%)d23.50(9.03%)	0.004076605	1.250228862 Hartree
64	RY*(2)C2 s(3.77%)p22.98(86.73%)d2.52(9.50%)	0.002992449	0.831481102 Hartree
65	RY*(3)C2 s(13.90%)p6.05(84.07%)d0.15(2.03%)	0.002188148	0.751400430 Hartree
66	RY*(4)C2 s(78.91%)p0.17(13.14%)d0.10(7.95%)	0.000771490	1.133107150 Hartree
67	RY*(5)C2 s(5.62%)p0.72(4.02%)d16.08(90.36%)	0.000154416	2.225699076 Hartree
68	RY*(6)C2 s(3.00%)p1.67(5.02%)d30.66(91.98%)	0.000086642	2.060214743 Hartree
69	RY*(7)C2 s(92.09%)p0.01(0.92%)d0.08(6.99%)	0.000015318	4.129425131 Hartree
70	RY*(8)C2 s(1.26%)p2.63(3.31%)d76.05(95.44%)	0.000018557	2.120762112 Hartree
71	RY*(9)C2 s(0.43%)p12.98(5.58%)d99.99(93.99%)	0.000021965	2.223095003 Hartree
72	RY*(10)C2 s(0.70%)p9.71(6.77%)d99.99(92.53%)	0.000006966	1.873733933 Hartree
73	RY*(1)C3 s(0.21%)p99.99(92.46%)d34.52(7.33%)	0.004701627	1.257994216 Hartree
74	RY*(2)C3 s(1.92%)p49.91(96.03%)d1.06(2.05%)	0.003049080	0.733292697 Hartree
75	RY*(3)C3 s(0.00%)p1.00(45.11%)d1.22(54.88%)	0.000823166	1.347937596 Hartree
76	RY*(4)C3 s(94.09%)p0.03(2.36%)d0.04(3.55%)	0.000300512	1.066374332 Hartree
77	RY*(5)C3 s(1.48%)p20.76(30.64%)d46.00(67.88%)	0.000130100	1.702671674 Hartree
78	RY*(6)C3 s(7.11%)p2.86(20.31%)d10.21(72.58%)	0.000094368	2.071056378 Hartree
79	RY*(7)C3 s(48.64%)p0.02(0.81%)d1.04(50.54%)	0.000039635	3.309251413 Hartree
80	RY*(8)C3 s(4.72%)p1.58(7.46%)d18.62(87.83%)	0.000017004	2.188434354 Hartree
81	RY*(9)C3 s(41.67%)p0.01(0.55%)d1.39(57.79%)	0.000008128	3.000554173 Hartree
82	RY*(10)C3 s(0.19%)p22.83(4.43%)d99.99(95.38%)	0.000001541	1.816637691 Hartree
83	RY*(1)C4 s(0.21%)p99.99(92.46%)d34.52(7.33%)	0.004701627	1.257994216 Hartree
84	RY*(2)C4 s(1.92%)p49.91(96.03%)d1.06(2.05%)	0.003049080	0.733292697 Hartree
85	RY*(3)C4 s(0.00%)p1.00(45.11%)d1.22(54.88%)	0.000823166	1.347937596 Hartree
86	RY*(4)C4 s(94.09%)p0.03(2.36%)d0.04(3.55%)	0.000300512	1.066374332 Hartree
87	RY*(5)C4 s(1.48%)p20.76(30.64%)d46.00(67.88%)	0.000130100	1.702671674 Hartree
88	RY*(6)C4 s(7.11%)p2.86(20.31%)d10.21(72.58%)	0.000094368	2.071056378 Hartree
89	RY*(7)C4 s(48.64%)p0.02(0.81%)d1.04(50.54%)	0.000039635	3.309251414 Hartree
90	RY*(8)C4 s(4.72%)p1.58(7.46%)d18.62(87.83%)	0.000017004	2.188434355 Hartree
91	RY*(9)C4 s(41.67%)p0.01(0.55%)d1.39(57.79%)	0.000008128	3.000554172 Hartree
92	RY*(10)C4 s(0.19%)p22.83(4.43%)d99.99(95.38%)	0.000001541	1.816637691 Hartree
93	RY*(1)C5 s(0.38%)p99.99(90.59%)d23.50(9.03%)	0.004076605	1.250228862 Hartree
94	RY*(2)C5 s(3.77%)p22.98(86.73%)d2.52(9.50%)	0.002992449	0.831481102 Hartree
95	RY*(3)C5 s(13.90%)p6.05(84.07%)d0.15(2.03%)	0.002188148	0.751400430 Hartree
96	RY*(4)C5 s(78.91%)p0.17(13.14%)d0.10(7.95%)	0.000771490	1.133107150 Hartree
97	RY*(5)C5 s(5.62%)p0.72(4.02%)d16.08(90.36%)	0.000154416	2.225699077 Hartree
98	RY*(6)C5 s(3.00%)p1.67(5.02%)d30.66(91.98%)	0.000086642	2.060214743 Hartree
99	RY*(7)C5 s(92.09%)p0.01(0.92%)d0.08(6.99%)	0.000015318	4.129425131 Hartree
100	RY*(8)C5 s(1.26%)p2.63(3.31%)d76.05(95.44%)	0.000018557	2.120762112 Hartree
101	RY*(9)C5 s(0.43%)p12.98(5.58%)d99.99(93.99%)	0.000021965	2.223095003 Hartree
102	RY*(10)C5 s(0.70%)p9.71(6.77%)d99.99(92.53%)	0.000006966	1.873733933 Hartree
103	RY*(1)C6 s(0.62%)p99.99(93.62%)d9.28(5.76%)	0.004908265	1.099738565 Hartree
104	RY*(2)C6 s(2.72%)p32.82(89.39%)d2.89(7.88%)	0.002396085	0.913128105 Hartree
105	RY*(3)C6 s(0.40%)p99.99(93.14%)d15.98(6.46%)	0.002226671	0.874440202 Hartree
106	RY*(4)C6 s(46.24%)p0.07(3.21%)d1.09(50.55%)	0.000612755	1.751912745 Hartree
107	RY*(5)C6 s(36.85%)p0.06(2.32%)d1.65(60.84%)	0.000422730	1.865729756 Hartree
108	RY*(6)C6 s(2.83%)p0.88(2.48%)d33.41(94.68%)	0.000333459	2.035921414 Hartree
109	RY*(7)C6 s(4.49%)p0.99(4.46%)d20.30(91.05%)	0.000165600	2.117682553 Hartree
110	RY*(8)C6 s(3.24%)p1.52(4.92%)d28.35(91.84%)	0.000087468	2.152430620 Hartree
111	RY*(9)C6 s(5.31%)p1.18(6.28%)d16.66(88.41%)	0.000042873	2.098771812 Hartree
112	RY*(10)C6 s(97.33%)p0.00(0.36%)d0.02(2.32%)	0.000014527	4.251258963 Hartree
113	RY*(1)C7 s(0.82%)p99.99(87.40%)d14.35(11.78%)	0.002066460	0.916703049 Hartree
114	RY*(2)C7 s(3.22%)p24.79(79.83%)d5.26(16.95%)	0.001708823	0.986410351 Hartree
115	RY*(3)C7 s(45.80%)p1.03(47.03%)d0.16(7.17%)	0.000488409	1.053566446 Hartree
116	RY*(4)C7 s(45.12%)p1.09(49.31%)d0.12(5.57%)	0.000142923	1.130018711 Hartree
117	RY*(5)C7 s(0.07%)p99.99(17.83%)d99.99(82.10%)	0.000063269	1.848351633 Hartree
118	RY*(6)C7 s(6.20%)p2.57(15.93%)d12.56(77.86%)	0.000009110	1.795464359 Hartree
119	RY*(7)C7 s(0.24%)p1.61(0.38%)d99.99(99.38%)	0.000009225	1.950831675 Hartree
120	RY*(8)C7 s(0.99%)p0.49(0.49%)d99.37(98.52%)	0.000012645	2.185500532 Hartree
121	RY*(9)C7 s(97.45%)p0.01(1.39%)d0.01(1.16%)	0.000000795	4.036126188 Hartree
122	RY*(10)C7 s(0.13%)p4.59(0.60%)d99.99(99.27%)	0.000005620	2.022942703 Hartree
123	RY*(1)H8 s(100.00%)	0.000917327	0.657363133 Hartree
124	RY*(1)H9 s(100.00%)	0.001118442	0.681331640 Hartree
125	RY*(1)H10 s(100.00%)	0.001130950	0.668682751 Hartree
126	RY*(1)H11 s(100.00%)	0.001849104	0.673977555 Hartree
127	RY*(1)H12 s(100.00%)	0.000989643	0.588398844 Hartree
128	RY*(1)H13 s(100.00%)	0.000983217	0.577312516 Hartree
129	RY*(1)H14 s(100.00%)	0.000983217	0.577312516 Hartree
130	RY*(1)H15 s(100.00%)	0.000989643	0.588398844 Hartree
131	RY*(1)C16 s(0.82%)p99.99(87.40%)d14.35(11.78%)	0.002066460	0.916703049 Hartree
132	RY*(2)C16 s(3.22%)p24.79(79.83%)d5.26(16.95%)	0.001708823	0.986410351 Hartree
133	RY*(3)C16 s(45.80%)p1.03(47.03%)d0.16(7.17%)	0.000488409	1.053566446 Hartree
134	RY*(4)C16 s(45.12%)p1.09(49.31%)d0.12(5.57%)	0.000142923	1.130018711 Hartree
135	RY*(5)C16 s(0.07%)p99.99(17.83%)d99.99(82.10%)	0.000063269	1.848351633 Hartree
136	RY*(6)C16 s(6.20%)p2.57(15.93%)d12.56(77.86%)	0.000009110	1.795464359 Hartree
137	RY*(7)C16 s(0.24%)p1.61(0.38%)d99.99(99.38%)	0.000009225	1.950831675 Hartree
138	RY*(8)C16 s(0.99%)p0.49(0.49%)d99.37(98.52%)	0.000012645	2.185500531 Hartree
139	RY*(9)C16 s(97.45%)p0.01(1.39%)d0.01(1.16%)	0.000000795	4.036126188 Hartree
140	RY*(10)C16 s(0.13%)p4.59(0.60%)d99.99(99.27%)	0.000005620	2.022942703 Hartree
141	RY*(1)H17 s(100.00%)	0.001130950	0.668682751 Hartree
142	RY*(1)H18 s(100.00%)	0.000917327	0.657363133 Hartree
143	RY*(1)H19 s(100.00%)	0.001118442	0.681331640 Hartree
144	RY*(1)H20 s(100.00%)	0.001849104	0.673977555 Hartree

Natural Bond Orbitals

Display Range		- / 144
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	5510, 5511	1.975701830	-0.594409663 Hartree
2	BD(1)C1-C6	5512, 5513	1.973160998	-0.567080596 Hartree
3	BD(1)C1-C16	5514, 5515	1.973607668	-0.570907425 Hartree
4	BD(1)C1-H20	5516, 5517	1.970481577	-0.475024053 Hartree
5	BD(1)C2-C3	5518, 5519	1.983913717	-0.712045508 Hartree
6	BD(2)C2-C3	5520, 5521	1.917918359	-0.251674754 Hartree
7	BD(1)C2-H15	5522, 5523	1.981919532	-0.505850186 Hartree
8	BD(1)C3-C4	5524, 5525	1.978077974	-0.630284334 Hartree
9	BD(1)C3-H14	5526, 5527	1.981342504	-0.505554049 Hartree
10	BD(1)C4-C5	5528, 5529	1.983913717	-0.712045508 Hartree
11	BD(2)C4-C5	5530, 5531	1.917918359	-0.251674754 Hartree
12	BD(1)C4-H13	5532, 5533	1.981342504	-0.505554049 Hartree
13	BD(1)C5-C6	5534, 5535	1.975701830	-0.594409663 Hartree
14	BD(1)C5-H12	5536, 5537	1.981919532	-0.505850186 Hartree
15	BD(1)C6-C7	5538, 5539	1.973607668	-0.570907425 Hartree
16	BD(1)C6-H11	5540, 5541	1.970481577	-0.475024053 Hartree
17	BD(1)C7-H8	5542, 5543	1.989914414	-0.485396869 Hartree
18	BD(1)C7-H9	5544, 5545	1.991087736	-0.483013047 Hartree
19	BD(1)C7-H10	5546, 5547	1.987994133	-0.484256672 Hartree
20	BD(1)C16-H17	5548, 5549	1.987994133	-0.484256672 Hartree
21	BD(1)C16-H18	5550, 5551	1.989914414	-0.485396869 Hartree
22	BD(1)C16-H19	5552, 5553	1.991087736	-0.483013047 Hartree
23	CR(1)C1	5554	1.999187255	-10.046465648 Hartree
24	CR(1)C2	5555	1.999055646	-10.032637128 Hartree
25	CR(1)C3	5556	1.999013821	-10.031627016 Hartree
26	CR(1)C4	5557	1.999013821	-10.031627016 Hartree
27	CR(1)C5	5558	1.999055646	-10.032637128 Hartree
28	CR(1)C6	5559	1.999187255	-10.046465648 Hartree
29	CR(1)C7	5560	1.999416116	-10.040118001 Hartree
30	CR(1)C16	5561	1.999416116	-10.040118001 Hartree
31	RY*(1)C1	5562	0.004908265	1.099738565 Hartree
32	RY*(2)C1	5563	0.002396085	0.913128105 Hartree
33	RY*(3)C1	5564	0.002226671	0.874440202 Hartree
34	RY*(4)C1	5565	0.000612755	1.751912745 Hartree
35	RY*(5)C1	5566	0.000422730	1.865729756 Hartree
36	RY*(6)C1	5567	0.000333459	2.035921414 Hartree
37	RY*(7)C1	5568	0.000165600	2.117682553 Hartree
38	RY*(8)C1	5569	0.000087468	2.152430620 Hartree
39	RY*(9)C1	5570	0.000042873	2.098771812 Hartree
40	RY*(10)C1	5571	0.000014527	4.251258963 Hartree
41	RY*(1)C2	5572	0.004076605	1.250228862 Hartree
42	RY*(2)C2	5573	0.002992449	0.831481102 Hartree
43	RY*(3)C2	5574	0.002188148	0.751400430 Hartree
44	RY*(4)C2	5575	0.000771490	1.133107150 Hartree
45	RY*(5)C2	5576	0.000154416	2.225699076 Hartree
46	RY*(6)C2	5577	0.000086642	2.060214743 Hartree
47	RY*(7)C2	5578	0.000015318	4.129425131 Hartree
48	RY*(8)C2	5579	0.000018557	2.120762112 Hartree
49	RY*(9)C2	5580	0.000021965	2.223095003 Hartree
50	RY*(10)C2	5581	0.000006966	1.873733933 Hartree
51	RY*(1)C3	5582	0.004701627	1.257994216 Hartree
52	RY*(2)C3	5583	0.003049080	0.733292697 Hartree
53	RY*(3)C3	5584	0.000823166	1.347937596 Hartree
54	RY*(4)C3	5585	0.000300512	1.066374332 Hartree
55	RY*(5)C3	5586	0.000130100	1.702671674 Hartree
56	RY*(6)C3	5587	0.000094368	2.071056378 Hartree
57	RY*(7)C3	5588	0.000039635	3.309251413 Hartree
58	RY*(8)C3	5589	0.000017004	2.188434354 Hartree
59	RY*(9)C3	5590	0.000008128	3.000554173 Hartree
60	RY*(10)C3	5591	0.000001541	1.816637691 Hartree
61	RY*(1)C4	5592	0.004701627	1.257994216 Hartree
62	RY*(2)C4	5593	0.003049080	0.733292697 Hartree
63	RY*(3)C4	5594	0.000823166	1.347937596 Hartree
64	RY*(4)C4	5595	0.000300512	1.066374332 Hartree
65	RY*(5)C4	5596	0.000130100	1.702671674 Hartree
66	RY*(6)C4	5597	0.000094368	2.071056378 Hartree
67	RY*(7)C4	5598	0.000039635	3.309251414 Hartree
68	RY*(8)C4	5599	0.000017004	2.188434355 Hartree
69	RY*(9)C4	5600	0.000008128	3.000554172 Hartree
70	RY*(10)C4	5601	0.000001541	1.816637691 Hartree
71	RY*(1)C5	5602	0.004076605	1.250228862 Hartree
72	RY*(2)C5	5603	0.002992449	0.831481102 Hartree
73	RY*(3)C5	5604	0.002188148	0.751400430 Hartree
74	RY*(4)C5	5605	0.000771490	1.133107150 Hartree
75	RY*(5)C5	5606	0.000154416	2.225699077 Hartree
76	RY*(6)C5	5607	0.000086642	2.060214743 Hartree
77	RY*(7)C5	5608	0.000015318	4.129425131 Hartree
78	RY*(8)C5	5609	0.000018557	2.120762112 Hartree
79	RY*(9)C5	5610	0.000021965	2.223095003 Hartree
80	RY*(10)C5	5611	0.000006966	1.873733933 Hartree
81	RY*(1)C6	5612	0.004908265	1.099738565 Hartree
82	RY*(2)C6	5613	0.002396085	0.913128105 Hartree
83	RY*(3)C6	5614	0.002226671	0.874440202 Hartree
84	RY*(4)C6	5615	0.000612755	1.751912745 Hartree
85	RY*(5)C6	5616	0.000422730	1.865729756 Hartree
86	RY*(6)C6	5617	0.000333459	2.035921414 Hartree
87	RY*(7)C6	5618	0.000165600	2.117682553 Hartree
88	RY*(8)C6	5619	0.000087468	2.152430620 Hartree
89	RY*(9)C6	5620	0.000042873	2.098771812 Hartree
90	RY*(10)C6	5621	0.000014527	4.251258963 Hartree
91	RY*(1)C7	5622	0.002066460	0.916703049 Hartree
92	RY*(2)C7	5623	0.001708823	0.986410351 Hartree
93	RY*(3)C7	5624	0.000488409	1.053566446 Hartree
94	RY*(4)C7	5625	0.000142923	1.130018711 Hartree
95	RY*(5)C7	5626	0.000063269	1.848351633 Hartree
96	RY*(6)C7	5627	0.000009110	1.795464359 Hartree
97	RY*(7)C7	5628	0.000009225	1.950831675 Hartree
98	RY*(8)C7	5629	0.000012645	2.185500532 Hartree
99	RY*(9)C7	5630	0.000000795	4.036126188 Hartree
100	RY*(10)C7	5631	0.000005620	2.022942703 Hartree
101	RY*(1)H8	5632	0.000917327	0.657363133 Hartree
102	RY*(1)H9	5633	0.001118442	0.681331640 Hartree
103	RY*(1)H10	5634	0.001130950	0.668682751 Hartree
104	RY*(1)H11	5635	0.001849104	0.673977555 Hartree
105	RY*(1)H12	5636	0.000989643	0.588398844 Hartree
106	RY*(1)H13	5637	0.000983217	0.577312516 Hartree
107	RY*(1)H14	5638	0.000983217	0.577312516 Hartree
108	RY*(1)H15	5639	0.000989643	0.588398844 Hartree
109	RY*(1)C16	5640	0.002066460	0.916703049 Hartree
110	RY*(2)C16	5641	0.001708823	0.986410351 Hartree
111	RY*(3)C16	5642	0.000488409	1.053566446 Hartree
112	RY*(4)C16	5643	0.000142923	1.130018711 Hartree
113	RY*(5)C16	5644	0.000063269	1.848351633 Hartree
114	RY*(6)C16	5645	0.000009110	1.795464359 Hartree
115	RY*(7)C16	5646	0.000009225	1.950831675 Hartree
116	RY*(8)C16	5647	0.000012645	2.185500531 Hartree
117	RY*(9)C16	5648	0.000000795	4.036126188 Hartree
118	RY*(10)C16	5649	0.000005620	2.022942703 Hartree
119	RY*(1)H17	5650	0.001130950	0.668682751 Hartree
120	RY*(1)H18	5651	0.000917327	0.657363133 Hartree
121	RY*(1)H19	5652	0.001118442	0.681331640 Hartree
122	RY*(1)H20	5653	0.001849104	0.673977555 Hartree
123	BD*(1)C1-C2		0.023231629	0.431565254 Hartree
124	BD*(1)C1-C6		0.026373518	0.381021449 Hartree
125	BD*(1)C1-C16		0.017678712	0.383886973 Hartree
126	BD*(1)C1-H20		0.017814584	0.458814212 Hartree
127	BD*(1)C2-C3		0.013463706	0.673305143 Hartree
128	BD*(2)C2-C3		0.089274724	0.069070773 Hartree
129	BD*(1)C2-H15		0.013333306	0.485366876 Hartree
130	BD*(1)C3-C4		0.020200129	0.506007766 Hartree
131	BD*(1)C3-H14		0.013175506	0.484596488 Hartree
132	BD*(1)C4-C5		0.013463706	0.673305143 Hartree
133	BD*(2)C4-C5		0.089274724	0.069070773 Hartree
134	BD*(1)C4-H13		0.013175506	0.484596488 Hartree
135	BD*(1)C5-C6		0.023231629	0.431565254 Hartree
136	BD*(1)C5-H12		0.013333306	0.485366876 Hartree
137	BD*(1)C6-C7		0.017678712	0.383886973 Hartree
138	BD*(1)C6-H11		0.017814584	0.458814212 Hartree
139	BD*(1)C7-H8		0.005129739	0.461288708 Hartree
140	BD*(1)C7-H9		0.007621751	0.465184518 Hartree
141	BD*(1)C7-H10		0.007611607	0.457726965 Hartree
142	BD*(1)C16-H17		0.007611607	0.457726965 Hartree
143	BD*(1)C16-H18		0.005129739	0.461288708 Hartree
144	BD*(1)C16-H19		0.007621751	0.465184518 Hartree

Quote

I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier

WebMO Job Summary

610669: 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