WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₁₂
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-312.008848161 Hartree
Dipole Moment	0.6302 Debye
Server	batch (377314)
CPU time	15 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.7571196	0.09196761047
b	1.0594637	0.03533990505
c	0.7727034	0.02577461105

Partial Charges

Atom	Symbol	Charge
1	C	-0.492040
2	C	-0.108131
3	C	-0.112709
4	C	-0.142416
5	C	-0.142416
6	C	-0.112709
7	C	-0.108131
8	C	-0.492040
9	H	0.151584
10	H	0.164952
11	H	0.164952
12	H	0.140419
13	H	0.112952
14	H	0.120437
15	H	0.120437
16	H	0.112952
17	H	0.140419
18	H	0.151584
19	H	0.164952
20	H	0.164952

Molecular Orbitals

Display Range		- / 144
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-10.18795 Hartree
2	A1	2	-10.18794 Hartree
3	A1	2	-10.18671 Hartree
4	B2	2	-10.18602 Hartree
5	B2	2	-10.18242 Hartree
6	A1	2	-10.18242 Hartree
7	B2	2	-10.18187 Hartree
8	A1	2	-10.18187 Hartree
9	A1	2	-0.80768 Hartree
10	B2	2	-0.78535 Hartree
11	A1	2	-0.75099 Hartree
12	B2	2	-0.70033 Hartree
13	A1	2	-0.66154 Hartree
14	B2	2	-0.59851 Hartree
15	A1	2	-0.56657 Hartree
16	B2	2	-0.50118 Hartree
17	A1	2	-0.47583 Hartree
18	A1	2	-0.46119 Hartree
19	B2	2	-0.42268 Hartree
20	B1	2	-0.41065 Hartree
21	A2	2	-0.40993 Hartree
22	B2	2	-0.40038 Hartree
23	A1	2	-0.38792 Hartree
24	A1	2	-0.37630 Hartree
25	A1	2	-0.34173 Hartree
26	B2	2	-0.33880 Hartree
27	B2	2	-0.32699 Hartree
28	B1	2	-0.31908 Hartree
29	A2	2	-0.26427 Hartree
30	B1	2	-0.19717 Hartree
31	A2	0	-0.04509 Hartree
32	B1	0	0.03822 Hartree
33	A1	0	0.08980 Hartree
34	A1	0	0.10181 Hartree
35	B2	0	0.12006 Hartree
36	A1	0	0.12370 Hartree
37	A2	0	0.12550 Hartree
38	B2	0	0.14133 Hartree
39	B2	0	0.16250 Hartree
40	A1	0	0.18215 Hartree
41	B1	0	0.18940 Hartree
42	A1	0	0.19956 Hartree
43	A2	0	0.20244 Hartree
44	B2	0	0.22280 Hartree
45	A1	0	0.24572 Hartree
46	B2	0	0.26302 Hartree
47	B2	0	0.30894 Hartree
48	A1	0	0.31482 Hartree
49	A1	0	0.36812 Hartree
50	B2	0	0.39497 Hartree
51	B2	0	0.41622 Hartree
52	A1	0	0.44624 Hartree
53	B2	0	0.50901 Hartree
54	A1	0	0.51458 Hartree
55	B1	0	0.52356 Hartree
56	A2	0	0.56021 Hartree
57	B2	0	0.56720 Hartree
58	A1	0	0.57042 Hartree
59	B1	0	0.57978 Hartree
60	B2	0	0.58576 Hartree
61	A1	0	0.60231 Hartree
62	A2	0	0.62749 Hartree
63	B1	0	0.65022 Hartree
64	B2	0	0.65802 Hartree
65	A1	0	0.66451 Hartree
66	B1	0	0.68806 Hartree
67	A2	0	0.71008 Hartree
68	A1	0	0.74927 Hartree
69	A2	0	0.75486 Hartree
70	B2	0	0.76321 Hartree
71	A1	0	0.76537 Hartree
72	B2	0	0.77623 Hartree
73	B2	0	0.85592 Hartree
74	B1	0	0.87215 Hartree
75	A2	0	0.87352 Hartree
76	A1	0	0.87803 Hartree
77	B2	0	0.87879 Hartree
78	A1	0	0.88458 Hartree
79	B2	0	0.90704 Hartree
80	A1	0	0.90724 Hartree
81	B2	0	0.92462 Hartree
82	A1	0	0.95565 Hartree
83	B2	0	0.95750 Hartree
84	A1	0	0.98642 Hartree
85	A1	0	0.99569 Hartree
86	B2	0	1.05989 Hartree
87	A1	0	1.07063 Hartree
88	B2	0	1.11592 Hartree
89	B2	0	1.16208 Hartree
90	A1	0	1.17638 Hartree
91	B2	0	1.22553 Hartree
92	B1	0	1.29459 Hartree
93	A1	0	1.30009 Hartree
94	B2	0	1.30245 Hartree
95	A1	0	1.40540 Hartree
96	A2	0	1.41966 Hartree
97	B1	0	1.42319 Hartree
98	B2	0	1.42609 Hartree
99	A2	0	1.46154 Hartree
100	B1	0	1.50697 Hartree
101	B1	0	1.60127 Hartree
102	A2	0	1.61645 Hartree
103	B2	0	1.67716 Hartree
104	A1	0	1.70545 Hartree
105	A1	0	1.81325 Hartree
106	A1	0	1.87345 Hartree
107	B2	0	1.89913 Hartree
108	A1	0	1.90795 Hartree
109	B2	0	1.91305 Hartree
110	B2	0	1.96265 Hartree
111	B1	0	1.96390 Hartree
112	A1	0	2.00964 Hartree
113	A2	0	2.05018 Hartree
114	B2	0	2.10388 Hartree
115	A1	0	2.11038 Hartree
116	B1	0	2.13161 Hartree
117	B2	0	2.13317 Hartree
118	A2	0	2.13458 Hartree
119	A2	0	2.16062 Hartree
120	A1	0	2.22529 Hartree
121	B2	0	2.25709 Hartree
122	B1	0	2.27417 Hartree
123	A1	0	2.33502 Hartree
124	A1	0	2.37081 Hartree
125	A2	0	2.39030 Hartree
126	B2	0	2.44114 Hartree
127	B1	0	2.49726 Hartree
128	B2	0	2.56429 Hartree
129	B2	0	2.62542 Hartree
130	A1	0	2.62829 Hartree
131	A2	0	2.69266 Hartree
132	B2	0	2.76207 Hartree
133	A1	0	2.84378 Hartree
134	A1	0	2.96460 Hartree
135	B2	0	2.99987 Hartree
136	B2	0	3.33460 Hartree
137	A1	0	4.05048 Hartree
138	B2	0	4.11709 Hartree
139	A1	0	4.15012 Hartree
140	B2	0	4.18621 Hartree
141	A1	0	4.30831 Hartree
142	B2	0	4.38388 Hartree
143	A1	0	4.46622 Hartree
144	B2	0	4.69940 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.71723
2	C	-0.16543
3	C	-0.26703
4	C	-0.23654
5	C	-0.23654
6	C	-0.26703
7	C	-0.16543
8	C	-0.71723
9	H	0.23939
10	H	0.24431
11	H	0.24431
12	H	0.20588
13	H	0.22271
14	H	0.22964
15	H	0.22964
16	H	0.22271
17	H	0.20588
18	H	0.23939
19	H	0.24431
20	H	0.24431

Natural Atomic Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994471	-10.181833402 Hartree
2	C1 Val(2s)	1.114925938	-0.187772306 Hartree
3	C1 Ryd(3s)	0.000233434	1.295208208 Hartree
4	C1 Ryd(4s)	0.000016247	4.199376880 Hartree
5	C1 Val(2p)	1.247181724	-0.083956055 Hartree
6	C1 Ryd(3p)	0.000239669	0.635468672 Hartree
7	C1 Val(2p)	1.141665166	-0.063856128 Hartree
8	C1 Ryd(3p)	0.001149608	0.564014284 Hartree
9	C1 Val(2p)	1.205145548	-0.074748903 Hartree
10	C1 Ryd(3p)	0.002506525	0.661155045 Hartree
11	C1 Ryd(3d)	0.001429870	2.141226577 Hartree
12	C1 Ryd(3d)	0.000295595	1.792703079 Hartree
13	C1 Ryd(3d)	0.000620435	2.114777693 Hartree
14	C1 Ryd(3d)	0.000433494	2.027115672 Hartree
15	C1 Ryd(3d)	0.001390074	2.193258793 Hartree
16	C2 Cor(1s)	1.999996327	-10.187885495 Hartree
17	C2 Val(2s)	0.974276730	-0.095228532 Hartree
18	C2 Ryd(3s)	0.000840943	1.121090796 Hartree
19	C2 Ryd(4s)	0.000049173	4.125449989 Hartree
20	C2 Val(2p)	0.973125325	-0.093642807 Hartree
21	C2 Ryd(3p)	0.002600342	0.627137971 Hartree
22	C2 Val(2p)	1.110550876	-0.018231062 Hartree
23	C2 Ryd(3p)	0.003118190	0.988428323 Hartree
24	C2 Val(2p)	1.095038006	0.015645887 Hartree
25	C2 Ryd(3p)	0.002421147	0.720803183 Hartree
26	C2 Ryd(3d)	0.000138770	1.809115732 Hartree
27	C2 Ryd(3d)	0.000646791	1.942090890 Hartree
28	C2 Ryd(3d)	0.001034539	2.343964857 Hartree
29	C2 Ryd(3d)	0.000755268	2.136364603 Hartree
30	C2 Ryd(3d)	0.000842562	2.413648889 Hartree
31	C3 Cor(1s)	1.999996387	-10.182432725 Hartree
32	C3 Val(2s)	0.965205725	-0.082145829 Hartree
33	C3 Ryd(3s)	0.001179764	1.162415255 Hartree
34	C3 Ryd(4s)	0.000048342	4.091228021 Hartree
35	C3 Val(2p)	1.025413205	-0.091343832 Hartree
36	C3 Ryd(3p)	0.000493764	0.642566967 Hartree
37	C3 Val(2p)	1.150403431	-0.027014392 Hartree
38	C3 Ryd(3p)	0.005513705	1.037666214 Hartree
39	C3 Val(2p)	1.112029307	0.013800161 Hartree
40	C3 Ryd(3p)	0.003292489	0.852533962 Hartree
41	C3 Ryd(3d)	0.000170418	1.795386741 Hartree
42	C3 Ryd(3d)	0.000671088	1.962503057 Hartree
43	C3 Ryd(3d)	0.000988498	2.396853337 Hartree
44	C3 Ryd(3d)	0.000860407	2.145278656 Hartree
45	C3 Ryd(3d)	0.000767005	2.465156160 Hartree
46	C4 Cor(1s)	1.999996299	-10.186331023 Hartree
47	C4 Val(2s)	0.963503443	-0.086083558 Hartree
48	C4 Ryd(3s)	0.000981598	1.265941115 Hartree
49	C4 Ryd(4s)	0.000047953	4.001496454 Hartree
50	C4 Val(2p)	1.010974159	-0.090551829 Hartree
51	C4 Ryd(3p)	0.000771931	0.646878473 Hartree
52	C4 Val(2p)	1.093004984	0.026151898 Hartree
53	C4 Ryd(3p)	0.003509810	0.848587138 Hartree
54	C4 Val(2p)	1.154904676	-0.030408811 Hartree
55	C4 Ryd(3p)	0.005451343	1.059614300 Hartree
56	C4 Ryd(3d)	0.000653353	1.969023223 Hartree
57	C4 Ryd(3d)	0.000155081	1.781744653 Hartree
58	C4 Ryd(3d)	0.000932875	2.380103638 Hartree
59	C4 Ryd(3d)	0.000653211	2.411111073 Hartree
60	C4 Ryd(3d)	0.000997542	2.220812053 Hartree
61	C5 Cor(1s)	1.999996299	-10.186331023 Hartree
62	C5 Val(2s)	0.963503443	-0.086083558 Hartree
63	C5 Ryd(3s)	0.000981598	1.265941115 Hartree
64	C5 Ryd(4s)	0.000047953	4.001496454 Hartree
65	C5 Val(2p)	1.010974159	-0.090551829 Hartree
66	C5 Ryd(3p)	0.000771931	0.646878473 Hartree
67	C5 Val(2p)	1.093004984	0.026151898 Hartree
68	C5 Ryd(3p)	0.003509810	0.848587138 Hartree
69	C5 Val(2p)	1.154904676	-0.030408811 Hartree
70	C5 Ryd(3p)	0.005451343	1.059614300 Hartree
71	C5 Ryd(3d)	0.000653353	1.969023223 Hartree
72	C5 Ryd(3d)	0.000155081	1.781744653 Hartree
73	C5 Ryd(3d)	0.000932875	2.380103638 Hartree
74	C5 Ryd(3d)	0.000653211	2.411111073 Hartree
75	C5 Ryd(3d)	0.000997542	2.220812053 Hartree
76	C6 Cor(1s)	1.999996387	-10.182432725 Hartree
77	C6 Val(2s)	0.965205725	-0.082145829 Hartree
78	C6 Ryd(3s)	0.001179764	1.162415255 Hartree
79	C6 Ryd(4s)	0.000048342	4.091228021 Hartree
80	C6 Val(2p)	1.025413205	-0.091343832 Hartree
81	C6 Ryd(3p)	0.000493764	0.642566967 Hartree
82	C6 Val(2p)	1.150403431	-0.027014392 Hartree
83	C6 Ryd(3p)	0.005513705	1.037666214 Hartree
84	C6 Val(2p)	1.112029307	0.013800161 Hartree
85	C6 Ryd(3p)	0.003292489	0.852533962 Hartree
86	C6 Ryd(3d)	0.000170418	1.795386741 Hartree
87	C6 Ryd(3d)	0.000671088	1.962503057 Hartree
88	C6 Ryd(3d)	0.000988498	2.396853337 Hartree
89	C6 Ryd(3d)	0.000860407	2.145278656 Hartree
90	C6 Ryd(3d)	0.000767005	2.465156160 Hartree
91	C7 Cor(1s)	1.999996327	-10.187885495 Hartree
92	C7 Val(2s)	0.974276730	-0.095228532 Hartree
93	C7 Ryd(3s)	0.000840943	1.121090796 Hartree
94	C7 Ryd(4s)	0.000049173	4.125449989 Hartree
95	C7 Val(2p)	0.973125325	-0.093642807 Hartree
96	C7 Ryd(3p)	0.002600342	0.627137971 Hartree
97	C7 Val(2p)	1.110550876	-0.018231062 Hartree
98	C7 Ryd(3p)	0.003118190	0.988428323 Hartree
99	C7 Val(2p)	1.095038006	0.015645887 Hartree
100	C7 Ryd(3p)	0.002421147	0.720803183 Hartree
101	C7 Ryd(3d)	0.000138770	1.809115732 Hartree
102	C7 Ryd(3d)	0.000646791	1.942090890 Hartree
103	C7 Ryd(3d)	0.001034539	2.343964857 Hartree
104	C7 Ryd(3d)	0.000755268	2.136364603 Hartree
105	C7 Ryd(3d)	0.000842562	2.413648889 Hartree
106	C8 Cor(1s)	1.999994471	-10.181833402 Hartree
107	C8 Val(2s)	1.114925938	-0.187772306 Hartree
108	C8 Ryd(3s)	0.000233434	1.295208208 Hartree
109	C8 Ryd(4s)	0.000016247	4.199376880 Hartree
110	C8 Val(2p)	1.247181724	-0.083956055 Hartree
111	C8 Ryd(3p)	0.000239669	0.635468672 Hartree
112	C8 Val(2p)	1.141665166	-0.063856128 Hartree
113	C8 Ryd(3p)	0.001149608	0.564014284 Hartree
114	C8 Val(2p)	1.205145548	-0.074748903 Hartree
115	C8 Ryd(3p)	0.002506525	0.661155045 Hartree
116	C8 Ryd(3d)	0.001429870	2.141226577 Hartree
117	C8 Ryd(3d)	0.000295595	1.792703079 Hartree
118	C8 Ryd(3d)	0.000620435	2.114777693 Hartree
119	C8 Ryd(3d)	0.000433494	2.027115672 Hartree
120	C8 Ryd(3d)	0.001390074	2.193258793 Hartree
121	H9 Val(1s)	0.759936137	0.102622731 Hartree
122	H9 Ryd(2s)	0.000670910	0.650517287 Hartree
123	H10 Val(1s)	0.754777368	0.099471166 Hartree
124	H10 Ryd(2s)	0.000912215	0.657512242 Hartree
125	H11 Val(1s)	0.754777368	0.099471166 Hartree
126	H11 Ryd(2s)	0.000912215	0.657512242 Hartree
127	H12 Val(1s)	0.793029175	0.129636629 Hartree
128	H12 Ryd(2s)	0.001092216	0.848186821 Hartree
129	H13 Val(1s)	0.775853771	0.100612164 Hartree
130	H13 Ryd(2s)	0.001440139	0.637043462 Hartree
131	H14 Val(1s)	0.769048261	0.106632453 Hartree
132	H14 Ryd(2s)	0.001315648	0.636263684 Hartree
133	H15 Val(1s)	0.769048261	0.106632453 Hartree
134	H15 Ryd(2s)	0.001315648	0.636263684 Hartree
135	H16 Val(1s)	0.775853771	0.100612164 Hartree
136	H16 Ryd(2s)	0.001440139	0.637043462 Hartree
137	H17 Val(1s)	0.793029175	0.129636629 Hartree
138	H17 Ryd(2s)	0.001092216	0.848186821 Hartree
139	H18 Val(1s)	0.759936137	0.102622731 Hartree
140	H18 Ryd(2s)	0.000670910	0.650517287 Hartree
141	H19 Val(1s)	0.754777368	0.099471166 Hartree
142	H19 Ryd(2s)	0.000912215	0.657512242 Hartree
143	H20 Val(1s)	0.754777368	0.099471166 Hartree
144	H20 Ryd(2s)	0.000912215	0.657512242 Hartree

Natural Hybrid Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994471	-10.181833402 Hartree
2	CR(1)C2 s(100.00%)	1.999996327	-10.187885495 Hartree
3	CR(1)C3 s(100.00%)	1.999996387	-10.182432725 Hartree
4	CR(1)C4 s(100.00%)	1.999996299	-10.186331023 Hartree
5	CR(1)C5 s(100.00%)	1.999996299	-10.186331023 Hartree
6	CR(1)C6 s(100.00%)	1.999996387	-10.182432725 Hartree
7	CR(1)C7 s(100.00%)	1.999996327	-10.187885495 Hartree
8	CR(1)C8 s(100.00%)	1.999994471	-10.181833402 Hartree
9	BD(1)C1(C2) 1s(28.80%)p2.47(71.14%)d0.00(0.06%)	1.006529681	-0.055968676 Hartree
10	BD(1)C2(C1) 2s(32.49%)p2.08(67.46%)d0.00(0.05%)	0.988375248	-0.041319851 Hartree
11	BD(1)C1(H18) 1s(23.89%)p3.18(76.03%)d0.00(0.08%)	1.235442594	-0.110179868 Hartree
12	BD(1)H18(C1) 18s(100.00%)	0.759936134	0.102587099 Hartree
13	BD(1)C1(H19) 1s(23.65%)p3.22(76.27%)d0.00(0.08%)	1.235691069	-0.113177235 Hartree
14	BD(1)H19(C1) 19s(100.00%)	0.754776173	0.100205059 Hartree
15	BD(1)C1(H20) 1s(23.65%)p3.22(76.27%)d0.00(0.08%)	1.235691069	-0.113177235 Hartree
16	BD(1)H20(C1) 20s(100.00%)	0.754776173	0.100205059 Hartree
17	BD(1)C2(C3) 2s(38.56%)p1.59(61.37%)d0.00(0.07%)	0.989757674	0.045793648 Hartree
18	BD(1)C3(C2) 3s(39.15%)p1.55(60.79%)d0.00(0.06%)	1.011888542	0.030469432 Hartree
19	BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.974242245	-0.095101756 Hartree
20	BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.025902089	-0.092258185 Hartree
21	BD(1)C2(H17) 2s(28.94%)p2.45(70.98%)d0.00(0.08%)	1.205374056	-0.083810835 Hartree
22	BD(1)H17(C2) 17s(100.00%)	0.793025755	0.130788541 Hartree
23	BD(1)C3(C4) 3s(35.09%)p1.85(64.85%)d0.00(0.06%)	1.004776146	-0.014313905 Hartree
24	BD(1)C4(C3) 4s(35.34%)p1.83(64.60%)d0.00(0.05%)	0.999046277	-0.016390085 Hartree
25	BD(1)C3(H16) 3s(25.77%)p2.88(74.14%)d0.00(0.09%)	1.214799016	-0.093135970 Hartree
26	BD(1)H16(C3) 16s(100.00%)	0.775850094	0.101799096 Hartree
27	BD(1)C4(C5) 4s(39.28%)p1.54(60.66%)d0.00(0.06%)	1.001148304	0.031265597 Hartree
28	BD(1)C5(C4) 5s(39.28%)p1.54(60.66%)d0.00(0.06%)	1.001148304	0.031265597 Hartree
29	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.011416391	-0.091404863 Hartree
30	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.011416391	-0.091404863 Hartree
31	BD(1)C4(H15) 4s(25.37%)p2.94(74.54%)d0.00(0.09%)	1.214878425	-0.087139053 Hartree
32	BD(1)H15(C4) 15s(100.00%)	0.769047201	0.107283537 Hartree
33	BD(1)C5(C6) 5s(35.34%)p1.83(64.60%)d0.00(0.05%)	0.999046277	-0.016390085 Hartree
34	BD(1)C6(C5) 6s(35.09%)p1.85(64.85%)d0.00(0.06%)	1.004776146	-0.014313905 Hartree
35	BD(1)C5(H14) 5s(25.37%)p2.94(74.54%)d0.00(0.09%)	1.214878425	-0.087139053 Hartree
36	BD(1)H14(C5) 14s(100.00%)	0.769047201	0.107283537 Hartree
37	BD(1)C6(C7) 6s(39.15%)p1.55(60.79%)d0.00(0.06%)	1.011888542	0.030469432 Hartree
38	BD(1)C7(C6) 7s(38.56%)p1.59(61.37%)d0.00(0.07%)	0.989757674	0.045793648 Hartree
39	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.025902089	-0.092258185 Hartree
40	BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.974242245	-0.095101756 Hartree
41	BD(1)C6(H13) 6s(25.77%)p2.88(74.14%)d0.00(0.09%)	1.214799016	-0.093135970 Hartree
42	BD(1)H13(C6) 13s(100.00%)	0.775850094	0.101799096 Hartree
43	BD(1)C7(C8) 7s(32.49%)p2.08(67.46%)d0.00(0.05%)	0.988375248	-0.041319851 Hartree
44	BD(1)C8(C7) 8s(28.80%)p2.47(71.14%)d0.00(0.06%)	1.006529681	-0.055968676 Hartree
45	BD(1)C7(H12) 7s(28.94%)p2.45(70.98%)d0.00(0.08%)	1.205374056	-0.083810835 Hartree
46	BD(1)H12(C7) 12s(100.00%)	0.793025755	0.130788541 Hartree
47	BD(1)C8(H9) 8s(23.89%)p3.18(76.03%)d0.00(0.08%)	1.235442594	-0.110179868 Hartree
48	BD(1)H9(C8) 9s(100.00%)	0.759936134	0.102587099 Hartree
49	BD(1)C8(H10) 8s(23.65%)p3.22(76.27%)d0.00(0.08%)	1.235691069	-0.113177235 Hartree
50	BD(1)H10(C8) 10s(100.00%)	0.754776173	0.100205059 Hartree
51	BD(1)C8(H11) 8s(23.65%)p3.22(76.27%)d0.00(0.08%)	1.235691069	-0.113177235 Hartree
52	BD(1)H11(C8) 11s(100.00%)	0.754776173	0.100205059 Hartree
53	RY(1)C1 s(0.30%)p99.99(94.51%)d17.31(5.19%)	0.002941445	0.778901402 Hartree
54	RY(2)C1 s(0.00%)p1.00(32.36%)d2.09(67.64%)	0.000655857	1.572465687 Hartree
55	RY(3)C1 s(18.13%)p4.26(77.28%)d0.25(4.60%)	0.000228697	0.758075715 Hartree
56	RY(4)C1 s(68.85%)p0.07(4.75%)d0.38(26.40%)	0.000029513	2.399667978 Hartree
57	RY(5)C1 s(0.00%)p1.00(66.39%)d0.51(33.61%)	0.000012464	1.063231823 Hartree
58	RY(6)C1 s(41.07%)p0.37(15.19%)d1.07(43.74%)	0.000006536	2.557426976 Hartree
59	RY(7)C1 s(31.08%)p0.18(5.63%)d2.04(63.29%)	0.000003486	1.755408226 Hartree
60	RY(8)C1 s(0.00%)p1.00(1.36%)d72.72(98.64%)	0.000000127	1.928945534 Hartree
61	RY(9)C1 s(39.43%)p0.07(2.64%)d1.47(57.93%)	0.000000556	2.653908395 Hartree
62	RY(10)C1 s(1.15%)p0.18(0.20%)d85.90(98.65%)	0.000000232	2.138442790 Hartree
63	RY(1)C2 s(1.61%)p55.37(88.99%)d5.85(9.40%)	0.003452144	1.172980482 Hartree
64	RY(2)C2 s(0.00%)p1.00(92.77%)d0.08(7.23%)	0.002127764	0.708381080 Hartree
65	RY(3)C2 s(4.80%)p19.27(92.50%)d0.56(2.70%)	0.001502423	0.768173613 Hartree
66	RY(4)C2 s(51.16%)p0.08(4.25%)d0.87(44.59%)	0.000353588	1.666884132 Hartree
67	RY(5)C2 s(0.00%)p1.00(6.31%)d14.86(93.69%)	0.000140781	1.869859396 Hartree
68	RY(6)C2 s(51.86%)p0.06(2.88%)d0.87(45.26%)	0.000092392	2.845739989 Hartree
69	RY(7)C2 s(26.53%)p0.29(7.61%)d2.48(65.86%)	0.000016581	1.893714981 Hartree
70	RY(8)C2 s(12.53%)p0.05(0.63%)d6.93(86.83%)	0.000002202	2.528846385 Hartree
71	RY(9)C2 s(0.00%)p1.00(0.99%)d99.99(99.01%)	0.000000438	1.801563067 Hartree
72	RY(10)C2 s(51.53%)p0.06(3.33%)d0.88(45.14%)	0.000001127	2.954934389 Hartree
73	RY(1)C3 s(1.89%)p49.64(93.90%)d2.23(4.21%)	0.006127059	1.165616062 Hartree
74	RY(2)C3 s(0.38%)p99.99(96.32%)d8.78(3.30%)	0.002324118	0.881634035 Hartree
75	RY(3)C3 s(0.00%)p1.00(31.57%)d2.17(68.43%)	0.000787195	1.544175808 Hartree
76	RY(4)C3 s(47.78%)p0.04(1.95%)d1.05(50.27%)	0.000198217	1.735012007 Hartree
77	RY(5)C3 s(50.50%)p0.06(3.13%)d0.92(46.37%)	0.000122514	1.800152921 Hartree
78	RY(6)C3 s(0.00%)p1.00(68.32%)d0.46(31.68%)	0.000057725	1.070708782 Hartree
79	RY(7)C3 s(92.52%)p0.00(0.07%)d0.08(7.40%)	0.000046954	3.829353201 Hartree
80	RY(8)C3 s(5.35%)p0.89(4.75%)d16.80(89.90%)	0.000005875	2.508405111 Hartree
81	RY(9)C3 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000001466	1.786486529 Hartree
82	RY(10)C3 s(1.57%)p0.06(0.09%)d62.63(98.34%)	0.000000230	2.212578652 Hartree
83	RY(1)C4 s(1.25%)p76.33(95.48%)d2.61(3.27%)	0.006312302	1.155328090 Hartree
84	RY(2)C4 s(1.40%)p69.57(97.57%)d0.73(1.03%)	0.002150950	0.854219898 Hartree
85	RY(3)C4 s(0.00%)p1.00(44.36%)d1.25(55.64%)	0.000882929	1.378071963 Hartree
86	RY(4)C4 s(4.93%)p0.11(0.54%)d19.16(94.53%)	0.000268207	2.250185142 Hartree
87	RY(5)C4 s(0.00%)p1.00(51.21%)d0.95(48.79%)	0.000255016	1.288713582 Hartree
88	RY(6)C4 s(90.17%)p0.03(2.38%)d0.08(7.45%)	0.000131263	1.158524400 Hartree
89	RY(7)C4 s(85.51%)p0.01(0.51%)d0.16(13.98%)	0.000049214	3.998138885 Hartree
90	RY(8)C4 s(16.11%)p0.22(3.49%)d4.99(80.39%)	0.000001860	2.591292910 Hartree
91	RY(9)C4 s(0.00%)p1.00(4.47%)d21.37(95.53%)	0.000000187	1.731713837 Hartree
92	RY(10)C4 s(0.62%)p0.37(0.23%)d99.99(99.15%)	0.000000630	2.161899516 Hartree
93	RY(1)C5 s(1.25%)p76.33(95.48%)d2.61(3.27%)	0.006312302	1.155328090 Hartree
94	RY(2)C5 s(1.40%)p69.57(97.57%)d0.73(1.03%)	0.002150950	0.854219898 Hartree
95	RY(3)C5 s(0.00%)p1.00(44.36%)d1.25(55.64%)	0.000882929	1.378071963 Hartree
96	RY(4)C5 s(4.93%)p0.11(0.54%)d19.16(94.53%)	0.000268207	2.250185142 Hartree
97	RY(5)C5 s(0.00%)p1.00(51.21%)d0.95(48.79%)	0.000255016	1.288713582 Hartree
98	RY(6)C5 s(90.17%)p0.03(2.38%)d0.08(7.45%)	0.000131263	1.158524401 Hartree
99	RY(7)C5 s(85.51%)p0.01(0.51%)d0.16(13.98%)	0.000049214	3.998138884 Hartree
100	RY(8)C5 s(16.11%)p0.22(3.49%)d4.99(80.39%)	0.000001860	2.591292905 Hartree
101	RY(9)C5 s(0.00%)p1.00(4.47%)d21.37(95.53%)	0.000000187	1.731713837 Hartree
102	RY(10)C5 s(0.62%)p0.37(0.23%)d99.99(99.15%)	0.000000630	2.161899521 Hartree
103	RY(1)C6 s(1.89%)p49.64(93.90%)d2.23(4.21%)	0.006127059	1.165616062 Hartree
104	RY(2)C6 s(0.38%)p99.99(96.32%)d8.78(3.30%)	0.002324118	0.881634035 Hartree
105	RY(3)C6 s(0.00%)p1.00(31.57%)d2.17(68.43%)	0.000787195	1.544175808 Hartree
106	RY(4)C6 s(47.78%)p0.04(1.95%)d1.05(50.27%)	0.000198217	1.735012007 Hartree
107	RY(5)C6 s(50.50%)p0.06(3.13%)d0.92(46.37%)	0.000122514	1.800152921 Hartree
108	RY(6)C6 s(0.00%)p1.00(68.32%)d0.46(31.68%)	0.000057725	1.070708782 Hartree
109	RY(7)C6 s(92.52%)p0.00(0.07%)d0.08(7.40%)	0.000046954	3.829353201 Hartree
110	RY(8)C6 s(5.35%)p0.89(4.75%)d16.80(89.90%)	0.000005875	2.508405111 Hartree
111	RY(9)C6 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000001466	1.786486529 Hartree
112	RY(10)C6 s(1.57%)p0.06(0.09%)d62.63(98.34%)	0.000000230	2.212578652 Hartree
113	RY(1)C7 s(1.61%)p55.37(88.99%)d5.85(9.40%)	0.003452144	1.172980482 Hartree
114	RY(2)C7 s(0.00%)p1.00(92.77%)d0.08(7.23%)	0.002127764	0.708381080 Hartree
115	RY(3)C7 s(4.80%)p19.27(92.50%)d0.56(2.70%)	0.001502423	0.768173613 Hartree
116	RY(4)C7 s(51.16%)p0.08(4.25%)d0.87(44.59%)	0.000353588	1.666884132 Hartree
117	RY(5)C7 s(0.00%)p1.00(6.31%)d14.86(93.69%)	0.000140781	1.869859396 Hartree
118	RY(6)C7 s(51.86%)p0.06(2.88%)d0.87(45.26%)	0.000092392	2.845739989 Hartree
119	RY(7)C7 s(26.53%)p0.29(7.61%)d2.48(65.86%)	0.000016581	1.893714981 Hartree
120	RY(8)C7 s(12.53%)p0.05(0.63%)d6.93(86.83%)	0.000002202	2.528846384 Hartree
121	RY(9)C7 s(0.00%)p1.00(0.99%)d99.99(99.01%)	0.000000438	1.801563067 Hartree
122	RY(10)C7 s(51.53%)p0.06(3.33%)d0.88(45.14%)	0.000001127	2.954934390 Hartree
123	RY(1)C8 s(0.30%)p99.99(94.51%)d17.31(5.19%)	0.002941445	0.778901402 Hartree
124	RY(2)C8 s(0.00%)p1.00(32.36%)d2.09(67.64%)	0.000655857	1.572465687 Hartree
125	RY(3)C8 s(18.13%)p4.26(77.28%)d0.25(4.60%)	0.000228697	0.758075715 Hartree
126	RY(4)C8 s(68.85%)p0.07(4.75%)d0.38(26.40%)	0.000029513	2.399667980 Hartree
127	RY(5)C8 s(0.00%)p1.00(66.39%)d0.51(33.61%)	0.000012464	1.063231823 Hartree
128	RY(6)C8 s(41.07%)p0.37(15.19%)d1.07(43.74%)	0.000006536	2.557426974 Hartree
129	RY(7)C8 s(31.08%)p0.18(5.63%)d2.04(63.29%)	0.000003486	1.755408225 Hartree
130	RY(8)C8 s(0.00%)p1.00(1.36%)d72.72(98.64%)	0.000000127	1.928945534 Hartree
131	RY(9)C8 s(39.43%)p0.07(2.64%)d1.47(57.93%)	0.000000556	2.653908392 Hartree
132	RY(10)C8 s(1.15%)p0.18(0.20%)d85.90(98.65%)	0.000000232	2.138442793 Hartree
133	RY(1)H9 s(100.00%)	0.000670913	0.650552919 Hartree
134	RY(1)H10 s(100.00%)	0.000913409	0.656778349 Hartree
135	RY(1)H11 s(100.00%)	0.000913409	0.656778349 Hartree
136	RY(1)H12 s(100.00%)	0.001095636	0.847034909 Hartree
137	RY(1)H13 s(100.00%)	0.001443816	0.635856530 Hartree
138	RY(1)H14 s(100.00%)	0.001316707	0.635612600 Hartree
139	RY(1)H15 s(100.00%)	0.001316707	0.635612600 Hartree
140	RY(1)H16 s(100.00%)	0.001443816	0.635856530 Hartree
141	RY(1)H17 s(100.00%)	0.001095636	0.847034909 Hartree
142	RY(1)H18 s(100.00%)	0.000670913	0.650552919 Hartree
143	RY(1)H19 s(100.00%)	0.000913409	0.656778349 Hartree
144	RY(1)H20 s(100.00%)	0.000913409	0.656778349 Hartree

Natural Bond Orbitals

Display Range		- / 144
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	46	1.999994471	-10.181833402 Hartree
2	CR(1)C2	47	1.999996327	-10.187885495 Hartree
3	CR(1)C3	48	1.999996387	-10.182432725 Hartree
4	CR(1)C4	49	1.999996299	-10.186331023 Hartree
5	CR(1)C5	50	1.999996299	-10.186331023 Hartree
6	CR(1)C6	51	1.999996387	-10.182432725 Hartree
7	CR(1)C7	52	1.999996327	-10.187885495 Hartree
8	CR(1)C8	53	1.999994471	-10.181833402 Hartree
9	BD(1)C1-C2	54, 55	1.987040526	-0.526238560 Hartree
10	BD(1)C1-H18	56, 57	1.992221029	-0.466194298 Hartree
11	BD(1)C1-H19	58, 59	1.981367020	-0.464214004 Hartree
12	BD(1)C1-H20	60, 61	1.981367020	-0.464214004 Hartree
13	BD(1)C2-C3	62, 63	1.985832497	-0.600162602 Hartree
14	BD(2)C2-C3	64, 65	1.892863684	-0.251320469 Hartree
15	BD(1)C2-H17	66, 67	1.977204600	-0.478122447 Hartree
16	BD(1)C3-C4	68, 69	1.981971401	-0.553631416 Hartree
17	BD(1)C3-H16	70, 71	1.976348870	-0.460290758 Hartree
18	BD(1)C4-C5	72, 73	1.984748245	-0.594248344 Hartree
19	BD(2)C4-C5	74, 75	1.855387871	-0.245746836 Hartree
20	BD(1)C4-H15	76, 77	1.974713616	-0.456197452 Hartree
21	BD(1)C5-C6	78, 79	1.981971401	-0.553631416 Hartree
22	BD(1)C5-H14	80, 81	1.974713616	-0.456197452 Hartree
23	BD(1)C6-C7	82, 83	1.985832497	-0.600162602 Hartree
24	BD(2)C6-C7	84, 85	1.892863684	-0.251320469 Hartree
25	BD(1)C6-H13	86, 87	1.976348870	-0.460290758 Hartree
26	BD(1)C7-C8	88, 89	1.987040526	-0.526238560 Hartree
27	BD(1)C7-H12	90, 91	1.977204600	-0.478122447 Hartree
28	BD(1)C8-H9	92, 93	1.992221029	-0.466194298 Hartree
29	BD(1)C8-H10	94, 95	1.981367020	-0.464214004 Hartree
30	BD(1)C8-H11	96, 97	1.981367020	-0.464214004 Hartree
31	BD*(1)C1-C2		0.007864403	0.428950033 Hartree
32	BD*(1)C1-H18		0.003157699	0.458601530 Hartree
33	BD*(1)C1-H19		0.009100222	0.451241828 Hartree
34	BD*(1)C1-H20		0.009100222	0.451241828 Hartree
35	BD*(1)C2-C3		0.015813719	0.676425681 Hartree
36	BD*(2)C2-C3		0.107280650	0.063960528 Hartree
37	BD*(1)C2-H17		0.021195211	0.525100153 Hartree
38	BD*(1)C3-C4		0.021851023	0.522927426 Hartree
39	BD*(1)C3-H16		0.014300241	0.468953885 Hartree
40	BD*(1)C4-C5		0.017548363	0.656779539 Hartree
41	BD*(2)C4-C5		0.167444912	0.062937109 Hartree
42	BD*(1)C4-H15		0.009212010	0.476341936 Hartree
43	BD*(1)C5-C6		0.021851023	0.522927426 Hartree
44	BD*(1)C5-H14		0.009212010	0.476341936 Hartree
45	BD*(1)C6-C7		0.015813719	0.676425681 Hartree
46	BD*(2)C6-C7		0.107280650	0.063960528 Hartree
47	BD*(1)C6-H13		0.014300241	0.468953885 Hartree
48	BD*(1)C7-C8		0.007864403	0.428950033 Hartree
49	BD*(1)C7-H12		0.021195211	0.525100153 Hartree
50	BD*(1)C8-H9		0.003157699	0.458601530 Hartree
51	BD*(1)C8-H10		0.009100222	0.451241828 Hartree
52	BD*(1)C8-H11		0.009100222	0.451241828 Hartree
53	RY(1)C1	98	0.002941445	0.778901402 Hartree
54	RY(2)C1	99	0.000655857	1.572465687 Hartree
55	RY(3)C1	100	0.000228697	0.758075715 Hartree
56	RY(4)C1	101	0.000029513	2.399667978 Hartree
57	RY(5)C1	102	0.000012464	1.063231823 Hartree
58	RY(6)C1	103	0.000006536	2.557426976 Hartree
59	RY(7)C1	104	0.000003486	1.755408226 Hartree
60	RY(8)C1	105	0.000000127	1.928945534 Hartree
61	RY(9)C1	106	0.000000556	2.653908395 Hartree
62	RY(10)C1	107	0.000000232	2.138442790 Hartree
63	RY(1)C2	108	0.003452144	1.172980482 Hartree
64	RY(2)C2	109	0.002127764	0.708381080 Hartree
65	RY(3)C2	110	0.001502423	0.768173613 Hartree
66	RY(4)C2	111	0.000353588	1.666884132 Hartree
67	RY(5)C2	112	0.000140781	1.869859396 Hartree
68	RY(6)C2	113	0.000092392	2.845739989 Hartree
69	RY(7)C2	114	0.000016581	1.893714981 Hartree
70	RY(8)C2	115	0.000002202	2.528846385 Hartree
71	RY(9)C2	116	0.000000438	1.801563067 Hartree
72	RY(10)C2	117	0.000001127	2.954934389 Hartree
73	RY(1)C3	118	0.006127059	1.165616062 Hartree
74	RY(2)C3	119	0.002324118	0.881634035 Hartree
75	RY(3)C3	120	0.000787195	1.544175808 Hartree
76	RY(4)C3	121	0.000198217	1.735012007 Hartree
77	RY(5)C3	122	0.000122514	1.800152921 Hartree
78	RY(6)C3	123	0.000057725	1.070708782 Hartree
79	RY(7)C3	124	0.000046954	3.829353201 Hartree
80	RY(8)C3	125	0.000005875	2.508405111 Hartree
81	RY(9)C3	126	0.000001466	1.786486529 Hartree
82	RY(10)C3	127	0.000000230	2.212578652 Hartree
83	RY(1)C4	128	0.006312302	1.155328090 Hartree
84	RY(2)C4	129	0.002150950	0.854219898 Hartree
85	RY(3)C4	130	0.000882929	1.378071963 Hartree
86	RY(4)C4	131	0.000268207	2.250185142 Hartree
87	RY(5)C4	132	0.000255016	1.288713582 Hartree
88	RY(6)C4	133	0.000131263	1.158524400 Hartree
89	RY(7)C4	134	0.000049214	3.998138885 Hartree
90	RY(8)C4	135	0.000001860	2.591292910 Hartree
91	RY(9)C4	136	0.000000187	1.731713837 Hartree
92	RY(10)C4	137	0.000000630	2.161899516 Hartree
93	RY(1)C5	138	0.006312302	1.155328090 Hartree
94	RY(2)C5	139	0.002150950	0.854219898 Hartree
95	RY(3)C5	140	0.000882929	1.378071963 Hartree
96	RY(4)C5	141	0.000268207	2.250185142 Hartree
97	RY(5)C5	142	0.000255016	1.288713582 Hartree
98	RY(6)C5	143	0.000131263	1.158524401 Hartree
99	RY(7)C5	144	0.000049214	3.998138884 Hartree
100	RY(8)C5	145	0.000001860	2.591292905 Hartree
101	RY(9)C5	146	0.000000187	1.731713837 Hartree
102	RY(10)C5	147	0.000000630	2.161899521 Hartree
103	RY(1)C6	148	0.006127059	1.165616062 Hartree
104	RY(2)C6	149	0.002324118	0.881634035 Hartree
105	RY(3)C6	150	0.000787195	1.544175808 Hartree
106	RY(4)C6	151	0.000198217	1.735012007 Hartree
107	RY(5)C6	152	0.000122514	1.800152921 Hartree
108	RY(6)C6	153	0.000057725	1.070708782 Hartree
109	RY(7)C6	154	0.000046954	3.829353201 Hartree
110	RY(8)C6	155	0.000005875	2.508405111 Hartree
111	RY(9)C6	156	0.000001466	1.786486529 Hartree
112	RY(10)C6	157	0.000000230	2.212578652 Hartree
113	RY(1)C7	158	0.003452144	1.172980482 Hartree
114	RY(2)C7	159	0.002127764	0.708381080 Hartree
115	RY(3)C7	160	0.001502423	0.768173613 Hartree
116	RY(4)C7	161	0.000353588	1.666884132 Hartree
117	RY(5)C7	162	0.000140781	1.869859396 Hartree
118	RY(6)C7	163	0.000092392	2.845739989 Hartree
119	RY(7)C7	164	0.000016581	1.893714981 Hartree
120	RY(8)C7	165	0.000002202	2.528846384 Hartree
121	RY(9)C7	166	0.000000438	1.801563067 Hartree
122	RY(10)C7	167	0.000001127	2.954934390 Hartree
123	RY(1)C8	168	0.002941445	0.778901402 Hartree
124	RY(2)C8	169	0.000655857	1.572465687 Hartree
125	RY(3)C8	170	0.000228697	0.758075715 Hartree
126	RY(4)C8	171	0.000029513	2.399667980 Hartree
127	RY(5)C8	172	0.000012464	1.063231823 Hartree
128	RY(6)C8	173	0.000006536	2.557426974 Hartree
129	RY(7)C8	174	0.000003486	1.755408225 Hartree
130	RY(8)C8	175	0.000000127	1.928945534 Hartree
131	RY(9)C8	176	0.000000556	2.653908392 Hartree
132	RY(10)C8	177	0.000000232	2.138442793 Hartree
133	RY(1)H9	178	0.000670913	0.650552919 Hartree
134	RY(1)H10	179	0.000913409	0.656778349 Hartree
135	RY(1)H11	180	0.000913409	0.656778349 Hartree
136	RY(1)H12	181	0.001095636	0.847034909 Hartree
137	RY(1)H13	182	0.001443816	0.635856530 Hartree
138	RY(1)H14	183	0.001316707	0.635612600 Hartree
139	RY(1)H15	184	0.001316707	0.635612600 Hartree
140	RY(1)H16	185	0.001443816	0.635856530 Hartree
141	RY(1)H17	186	0.001095636	0.847034909 Hartree
142	RY(1)H18	187	0.000670913	0.650552919 Hartree
143	RY(1)H19	188	0.000913409	0.656778349 Hartree
144	RY(1)H20	189	0.000913409	0.656778349 Hartree

Quote

Sometimes the fool who rushes in gets the job done. -- Al Bernstein

WebMO Job Summary

366887: C8H12 s-cis,E,Z,E-2,4,6-octatriene C2v, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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