WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H10
Symmetry	C2
Basis	6-31G(d)
RB3LYP Energy	-234.641135776 Hartree
Dipole Moment	0.5884 Debye
Server	default (2770050)
CPU time	31.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.4771248	0.21605362734
b	3.2368948	0.10797118852
c	2.3317701	0.07777947836

Display Range		- / 110
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18478 Hartree
2	-	2	-10.17980 Hartree
3	-	2	-10.17979 Hartree
4	-	2	-10.17910 Hartree
5	-	2	-10.17890 Hartree
6	-	2	-10.16248 Hartree
7	-	2	-0.83469 Hartree
8	-	2	-0.73755 Hartree
9	-	2	-0.70809 Hartree
10	-	2	-0.63530 Hartree
11	-	2	-0.57108 Hartree
12	-	2	-0.51751 Hartree
13	-	2	-0.47291 Hartree
14	-	2	-0.46395 Hartree
15	-	2	-0.41736 Hartree
16	-	2	-0.41205 Hartree
17	-	2	-0.38079 Hartree
18	-	2	-0.35627 Hartree
19	-	2	-0.34042 Hartree
20	-	2	-0.33257 Hartree
21	-	2	-0.32318 Hartree
22	-	2	-0.31310 Hartree
23	-	2	-0.23323 Hartree
24	-	0	0.02211 Hartree
25	-	0	0.09324 Hartree
26	-	0	0.13132 Hartree
27	-	0	0.13280 Hartree
28	-	0	0.14575 Hartree
29	-	0	0.15745 Hartree
30	-	0	0.17249 Hartree
31	-	0	0.17513 Hartree
32	-	0	0.17607 Hartree
33	-	0	0.19948 Hartree
34	-	0	0.21634 Hartree
35	-	0	0.22268 Hartree
36	-	0	0.23873 Hartree
37	-	0	0.26341 Hartree
38	-	0	0.27872 Hartree
39	-	0	0.34637 Hartree
40	-	0	0.35400 Hartree
41	-	0	0.52524 Hartree
42	-	0	0.52569 Hartree
43	-	0	0.53115 Hartree
44	-	0	0.55159 Hartree
45	-	0	0.57149 Hartree
46	-	0	0.58793 Hartree
47	-	0	0.62145 Hartree
48	-	0	0.65875 Hartree
49	-	0	0.66172 Hartree
50	-	0	0.66646 Hartree
51	-	0	0.68852 Hartree
52	-	0	0.70279 Hartree
53	-	0	0.74174 Hartree
54	-	0	0.76498 Hartree
55	-	0	0.81645 Hartree
56	-	0	0.82775 Hartree
57	-	0	0.84844 Hartree
58	-	0	0.86054 Hartree
59	-	0	0.86506 Hartree
60	-	0	0.88394 Hartree
61	-	0	0.89435 Hartree
62	-	0	0.91102 Hartree
63	-	0	0.94101 Hartree
64	-	0	0.94904 Hartree
65	-	0	0.95236 Hartree
66	-	0	0.96433 Hartree
67	-	0	1.06510 Hartree
68	-	0	1.06685 Hartree
69	-	0	1.19265 Hartree
70	-	0	1.20657 Hartree
71	-	0	1.22823 Hartree
72	-	0	1.40912 Hartree
73	-	0	1.42428 Hartree
74	-	0	1.48691 Hartree
75	-	0	1.60757 Hartree
76	-	0	1.65764 Hartree
77	-	0	1.69114 Hartree
78	-	0	1.72232 Hartree
79	-	0	1.78918 Hartree
80	-	0	1.79109 Hartree
81	-	0	1.81162 Hartree
82	-	0	1.86172 Hartree
83	-	0	1.90135 Hartree
84	-	0	1.98300 Hartree
85	-	0	1.99383 Hartree
86	-	0	2.01928 Hartree
87	-	0	2.02601 Hartree
88	-	0	2.06177 Hartree
89	-	0	2.13605 Hartree
90	-	0	2.14953 Hartree
91	-	0	2.21827 Hartree
92	-	0	2.28639 Hartree
93	-	0	2.29775 Hartree
94	-	0	2.31590 Hartree
95	-	0	2.33326 Hartree
96	-	0	2.42195 Hartree
97	-	0	2.44923 Hartree
98	-	0	2.55723 Hartree
99	-	0	2.55892 Hartree
100	-	0	2.59042 Hartree
101	-	0	2.63482 Hartree
102	-	0	2.71954 Hartree
103	-	0	2.90926 Hartree
104	-	0	3.00386 Hartree
105	-	0	4.12609 Hartree
106	-	0	4.17162 Hartree
107	-	0	4.27462 Hartree
108	-	0	4.28043 Hartree
109	-	0	4.54863 Hartree
110	-	0	4.59769 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.45813
2	C	-0.45813
3	C	-0.48447
4	C	-0.01703
5	C	-0.48447
6	H	0.24351
7	H	0.24756
8	C	-0.44132
9	H	0.21353
10	H	0.21353
11	H	0.24351
12	H	0.24756
13	H	0.23899
14	H	0.22819
15	H	0.23899
16	H	0.22819

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999352741	-10.044432439 Hartree
2	C1 Val(2S)	1.042156423	-0.231395339 Hartree
3	C1 Ryd(3S)	0.000492382	1.456055315 Hartree
4	C1 Ryd(4S)	0.000015916	4.240397460 Hartree
5	C1 Val(2p)	1.221755855	-0.071920184 Hartree
6	C1 Ryd(3p)	0.002859733	0.813711405 Hartree
7	C1 Val(2p)	1.069775193	-0.065223949 Hartree
8	C1 Ryd(3p)	0.001729320	0.624280322 Hartree
9	C1 Val(2p)	1.114004857	-0.065027224 Hartree
10	C1 Ryd(3p)	0.002419688	0.694438053 Hartree
11	C1 Ryd(3d)	0.000598871	2.007127062 Hartree
12	C1 Ryd(3d)	0.000671972	2.100087511 Hartree
13	C1 Ryd(3d)	0.000664664	2.008102397 Hartree
14	C1 Ryd(3d)	0.000833763	2.218597947 Hartree
15	C1 Ryd(3d)	0.000795613	2.206226535 Hartree
16	C2 Cor(1S)	1.999352741	-10.044432439 Hartree
17	C2 Val(2S)	1.042156423	-0.231395339 Hartree
18	C2 Ryd(3S)	0.000492382	1.456055315 Hartree
19	C2 Ryd(4S)	0.000015916	4.240397460 Hartree
20	C2 Val(2p)	1.221755855	-0.071920184 Hartree
21	C2 Ryd(3p)	0.002859733	0.813711405 Hartree
22	C2 Val(2p)	1.069775193	-0.065223949 Hartree
23	C2 Ryd(3p)	0.001729320	0.624280322 Hartree
24	C2 Val(2p)	1.114004857	-0.065027224 Hartree
25	C2 Ryd(3p)	0.002419688	0.694438053 Hartree
26	C2 Ryd(3d)	0.000598871	2.007127062 Hartree
27	C2 Ryd(3d)	0.000671972	2.100087511 Hartree
28	C2 Ryd(3d)	0.000664664	2.008102397 Hartree
29	C2 Ryd(3d)	0.000833763	2.218597947 Hartree
30	C2 Ryd(3d)	0.000795613	2.206226535 Hartree
31	C3 Cor(1S)	1.999260996	-10.041712078 Hartree
32	C3 Val(2S)	1.040110240	-0.224997383 Hartree
33	C3 Ryd(3S)	0.000522689	1.467117472 Hartree
34	C3 Ryd(4S)	0.000019280	4.269072143 Hartree
35	C3 Val(2p)	1.213050759	-0.073376661 Hartree
36	C3 Ryd(3p)	0.001370655	0.737217574 Hartree
37	C3 Val(2p)	1.174921378	-0.066857268 Hartree
38	C3 Ryd(3p)	0.002603212	0.709762158 Hartree
39	C3 Val(2p)	1.046873143	-0.065231157 Hartree
40	C3 Ryd(3p)	0.002152775	0.666295107 Hartree
41	C3 Ryd(3d)	0.000373674	2.043991734 Hartree
42	C3 Ryd(3d)	0.000428304	1.999654365 Hartree
43	C3 Ryd(3d)	0.000829499	2.165938671 Hartree
44	C3 Ryd(3d)	0.001149921	2.215810690 Hartree
45	C3 Ryd(3d)	0.000808223	2.211045306 Hartree
46	C4 Cor(1S)	1.999089491	-10.037468292 Hartree
47	C4 Val(2S)	0.904019324	-0.143426108 Hartree
48	C4 Ryd(3S)	0.001847258	0.994517102 Hartree
49	C4 Ryd(4S)	0.000048822	4.260887337 Hartree
50	C4 Val(2p)	0.982549706	-0.071304713 Hartree
51	C4 Ryd(3p)	0.002822969	0.756508682 Hartree
52	C4 Val(2p)	1.012326839	-0.037075602 Hartree
53	C4 Ryd(3p)	0.003286882	0.956891741 Hartree
54	C4 Val(2p)	1.102793245	-0.035745804 Hartree
55	C4 Ryd(3p)	0.005282894	0.977164400 Hartree
56	C4 Ryd(3d)	0.000320361	2.074214419 Hartree
57	C4 Ryd(3d)	0.000800281	2.078094417 Hartree
58	C4 Ryd(3d)	0.000814499	2.359407672 Hartree
59	C4 Ryd(3d)	0.000396969	2.030447818 Hartree
60	C4 Ryd(3d)	0.000628661	2.510014325 Hartree
61	C5 Cor(1S)	1.999260996	-10.041712078 Hartree
62	C5 Val(2S)	1.040110240	-0.224997383 Hartree
63	C5 Ryd(3S)	0.000522689	1.467117471 Hartree
64	C5 Ryd(4S)	0.000019280	4.269072143 Hartree
65	C5 Val(2p)	1.213050759	-0.073376661 Hartree
66	C5 Ryd(3p)	0.001370655	0.737217574 Hartree
67	C5 Val(2p)	1.174921378	-0.066857268 Hartree
68	C5 Ryd(3p)	0.002603212	0.709762158 Hartree
69	C5 Val(2p)	1.046873143	-0.065231157 Hartree
70	C5 Ryd(3p)	0.002152775	0.666295107 Hartree
71	C5 Ryd(3d)	0.000373674	2.043991734 Hartree
72	C5 Ryd(3d)	0.000428304	1.999654365 Hartree
73	C5 Ryd(3d)	0.000829499	2.165938671 Hartree
74	C5 Ryd(3d)	0.001149921	2.215810690 Hartree
75	C5 Ryd(3d)	0.000808223	2.211045306 Hartree
76	H6 Val(1S)	0.755047206	0.092570372 Hartree
77	H6 Ryd(2S)	0.001445978	0.662195959 Hartree
78	H7 Val(1S)	0.751475715	0.103686944 Hartree
79	H7 Ryd(2S)	0.000963722	0.641177924 Hartree
80	C8 Cor(1S)	1.998941029	-10.017983693 Hartree
81	C8 Val(2S)	1.035553798	-0.180429278 Hartree
82	C8 Ryd(3S)	0.000714281	1.269280118 Hartree
83	C8 Ryd(4S)	0.000016632	3.833722219 Hartree
84	C8 Val(2p)	1.074789408	-0.083238267 Hartree
85	C8 Ryd(3p)	0.001311990	0.661115168 Hartree
86	C8 Val(2p)	1.184588346	-0.039076498 Hartree
87	C8 Ryd(3p)	0.002926875	0.936344255 Hartree
88	C8 Val(2p)	1.137503320	-0.021995927 Hartree
89	C8 Ryd(3p)	0.002211422	0.552160169 Hartree
90	C8 Ryd(3d)	0.000360359	1.899888920 Hartree
91	C8 Ryd(3d)	0.000684009	2.031948826 Hartree
92	C8 Ryd(3d)	0.000911941	2.273346949 Hartree
93	C8 Ryd(3d)	0.000337849	1.882614671 Hartree
94	C8 Ryd(3d)	0.000464718	2.410353667 Hartree
95	H9 Val(1S)	0.785545973	0.095017808 Hartree
96	H9 Ryd(2S)	0.000922210	0.622580507 Hartree
97	H10 Val(1S)	0.785545973	0.095017808 Hartree
98	H10 Ryd(2S)	0.000922210	0.622580507 Hartree
99	H11 Val(1S)	0.755047206	0.092570372 Hartree
100	H11 Ryd(2S)	0.001445978	0.662195959 Hartree
101	H12 Val(1S)	0.751475715	0.103686944 Hartree
102	H12 Ryd(2S)	0.000963722	0.641177924 Hartree
103	H13 Val(1S)	0.760080389	0.104363332 Hartree
104	H13 Ryd(2S)	0.000930776	0.633249556 Hartree
105	H14 Val(1S)	0.770244414	0.093784291 Hartree
106	H14 Ryd(2S)	0.001569787	0.657853816 Hartree
107	H15 Val(1S)	0.760080389	0.104363332 Hartree
108	H15 Ryd(2S)	0.000930776	0.633249556 Hartree
109	H16 Val(1S)	0.770244414	0.093784291 Hartree
110	H16 Ryd(2S)	0.001569787	0.657853816 Hartree

Display Range		- / 110
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.05%)p2.84(73.91%)d0.00(0.04%)	0.998824732	-0.092157808 Hartree
2	BD(1)C2(C1) 2s(26.05%)p2.84(73.91%)d0.00(0.04%)	0.998824732	-0.092157808 Hartree
3	BD(1)C1(C5) 1s(25.90%)p2.86(74.05%)d0.00(0.04%)	0.991558860	-0.090243903 Hartree
4	BD(1)C5(C1) 5s(26.21%)p2.81(73.75%)d0.00(0.04%)	1.003237908	-0.091730697 Hartree
5	BD(1)C1(H15) 1s(24.78%)p3.03(75.15%)d0.00(0.06%)	1.235671324	-0.119175775 Hartree
6	BD(1)H15(C1) 15s(100.00%)	0.760079409	0.105022320 Hartree
7	BD(1)C1(H16) 1s(23.18%)p3.31(76.75%)d0.00(0.07%)	1.226659729	-0.117398511 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.770239937	0.095186283 Hartree
9	BD(1)C2(C3) 2s(25.90%)p2.86(74.05%)d0.00(0.04%)	0.991558860	-0.090243903 Hartree
10	BD(1)C3(C2) 3s(26.21%)p2.81(73.75%)d0.00(0.04%)	1.003237908	-0.091730697 Hartree
11	BD(1)C2(H13) 2s(24.78%)p3.03(75.15%)d0.00(0.06%)	1.235671324	-0.119175775 Hartree
12	BD(1)H13(C2) 13s(100.00%)	0.760079409	0.105022320 Hartree
13	BD(1)C2(H14) 2s(23.18%)p3.31(76.75%)d0.00(0.07%)	1.226659729	-0.117398511 Hartree
14	BD(1)H14(C2) 14s(100.00%)	0.770239937	0.095186283 Hartree
15	BD(1)C3(C4) 3s(26.46%)p2.78(73.50%)d0.00(0.05%)	1.004304240	-0.081258385 Hartree
16	BD(1)C4(C3) 4s(29.84%)p2.35(70.12%)d0.00(0.04%)	0.999534566	-0.080725557 Hartree
17	BD(1)C3(H11) 3s(22.75%)p3.39(77.19%)d0.00(0.06%)	1.231420809	-0.120506621 Hartree
18	BD(1)H11(C3) 11s(100.00%)	0.755042977	0.093950523 Hartree
19	BD(1)C3(H12) 3s(24.53%)p3.07(75.41%)d0.00(0.06%)	1.240089231	-0.122383431 Hartree
20	BD(1)H12(C3) 12s(100.00%)	0.751474527	0.104418880 Hartree
21	BD(1)C4(C5) 4s(29.84%)p2.35(70.12%)d0.00(0.04%)	0.999534566	-0.080725557 Hartree
22	BD(1)C5(C4) 5s(26.46%)p2.78(73.50%)d0.00(0.05%)	1.004304240	-0.081258385 Hartree
23	BD(1)C4(C8) 4s(40.15%)p1.49(59.82%)d0.00(0.03%)	1.031068327	-0.038385513 Hartree
24	BD(1)C8(C4) 8s(39.78%)p1.51(60.18%)d0.00(0.04%)	0.971125384	0.010757837 Hartree
25	BD(2)C4(C8) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.975735558	-0.080734294 Hartree
26	BD(2)C8(C4) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.052558703	-0.095036125 Hartree
27	BD(1)C5(H6) 5s(22.75%)p3.39(77.19%)d0.00(0.06%)	1.231420809	-0.120506621 Hartree
28	BD(1)H6(C5) 6s(100.00%)	0.755042977	0.093950523 Hartree
29	BD(1)C5(H7) 5s(24.53%)p3.07(75.41%)d0.00(0.06%)	1.240089231	-0.122383431 Hartree
30	BD(1)H7(C5) 7s(100.00%)	0.751474527	0.104418880 Hartree
31	BD(1)C8(H9) 8s(30.10%)p2.32(69.84%)d0.00(0.06%)	1.206930861	-0.109393218 Hartree
32	BD(1)H9(C8) 9s(100.00%)	0.785543734	0.095957041 Hartree
33	BD(1)C8(H10) 8s(30.10%)p2.32(69.84%)d0.00(0.06%)	1.206930861	-0.109393218 Hartree
34	BD(1)H10(C8) 10s(100.00%)	0.785543734	0.095957041 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999353311	-10.044259664 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999353311	-10.044259664 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999262012	-10.041647802 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999091760	-10.037785306 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999262012	-10.041647802 Hartree
40	CR(1)C8 s(100.00%)p0.00(0.00%)	1.998950995	-10.018466148 Hartree
41	RY*(1)C1 s(2.21%)p38.90(86.16%)d5.25(11.63%)	0.003296443	1.145796057 Hartree
42	RY*(2)C1 s(0.99%)p71.64(71.25%)d27.91(27.75%)	0.001236518	1.019989883 Hartree
43	RY*(3)C1 s(0.05%)p99.99(93.37%)d99.99(6.57%)	0.000778503	0.719303702 Hartree
44	RY*(4)C1 s(82.57%)p0.03(2.18%)d0.18(15.25%)	0.000327375	1.579203210 Hartree
45	RY*(5)C1 s(11.38%)p0.20(2.30%)d7.58(86.32%)	0.000248999	1.816639871 Hartree
46	RY*(6)C1 s(4.09%)p5.84(23.91%)d17.58(72.00%)	0.000085618	1.833244948 Hartree
47	RY*(7)C1 s(1.49%)p3.82(5.70%)d62.19(92.81%)	0.000067228	2.189096847 Hartree
48	RY*(8)C1 s(1.10%)p3.94(4.34%)d85.72(94.55%)	0.000011788	2.035177930 Hartree
49	RY*(9)C1 s(94.75%)p0.02(1.95%)d0.03(3.30%)	0.000001393	4.020790215 Hartree
50	RY*(10)C1 s(1.43%)p6.27(8.97%)d62.57(89.60%)	0.000005172	1.995017870 Hartree
51	RY*(1)C2 s(2.21%)p38.90(86.16%)d5.25(11.63%)	0.003296443	1.145796057 Hartree
52	RY*(2)C2 s(0.99%)p71.64(71.25%)d27.91(27.75%)	0.001236518	1.019989883 Hartree
53	RY*(3)C2 s(0.05%)p99.99(93.37%)d99.99(6.57%)	0.000778503	0.719303702 Hartree
54	RY*(4)C2 s(82.57%)p0.03(2.18%)d0.18(15.25%)	0.000327375	1.579203210 Hartree
55	RY*(5)C2 s(11.38%)p0.20(2.30%)d7.58(86.32%)	0.000248999	1.816639871 Hartree
56	RY*(6)C2 s(4.09%)p5.84(23.91%)d17.58(72.00%)	0.000085618	1.833244948 Hartree
57	RY*(7)C2 s(1.49%)p3.82(5.70%)d62.19(92.81%)	0.000067228	2.189096847 Hartree
58	RY*(8)C2 s(1.10%)p3.94(4.34%)d85.72(94.55%)	0.000011788	2.035177930 Hartree
59	RY*(9)C2 s(94.75%)p0.02(1.95%)d0.03(3.30%)	0.000001393	4.020790215 Hartree
60	RY*(10)C2 s(1.43%)p6.27(8.97%)d62.57(89.60%)	0.000005172	1.995017870 Hartree
61	RY*(1)C3 s(0.33%)p99.99(87.54%)d36.94(12.13%)	0.002815021	1.025848171 Hartree
62	RY*(2)C3 s(10.10%)p7.41(74.82%)d1.49(15.08%)	0.001531486	1.046271572 Hartree
63	RY*(3)C3 s(3.99%)p19.78(78.86%)d4.30(17.15%)	0.001068410	0.898334253 Hartree
64	RY*(4)C3 s(0.08%)p6.46(0.54%)d99.99(99.37%)	0.000356998	1.888611062 Hartree
65	RY*(5)C3 s(84.39%)p0.13(11.30%)d0.05(4.31%)	0.000230402	1.485670494 Hartree
66	RY*(6)C3 s(1.65%)p8.55(14.10%)d51.07(84.25%)	0.000060767	2.043389405 Hartree
67	RY*(7)C3 s(7.58%)p1.88(14.23%)d10.32(78.20%)	0.000062981	2.083684311 Hartree
68	RY*(8)C3 s(0.50%)p23.49(11.67%)d99.99(87.84%)	0.000023798	1.967144791 Hartree
69	RY*(9)C3 s(90.22%)p0.03(2.93%)d0.08(6.85%)	0.000003345	3.931177576 Hartree
70	RY*(10)C3 s(1.22%)p3.43(4.18%)d77.65(94.60%)	0.000007341	2.101125975 Hartree
71	RY*(1)C4 s(2.59%)p36.54(94.61%)d1.08(2.80%)	0.003682106	1.034478248 Hartree
72	RY*(2)C4 s(0.00%)p1.00(90.56%)d0.10(9.44%)	0.003399117	1.142687538 Hartree
73	RY*(3)C4 s(0.00%)p1.00(88.31%)d0.13(11.69%)	0.003033676	0.878956717 Hartree
74	RY*(4)C4 s(86.29%)p0.01(0.84%)d0.15(12.87%)	0.001279424	1.181736718 Hartree
75	RY*(5)C4 s(0.69%)p0.03(0.02%)d99.99(99.30%)	0.000324975	1.936301699 Hartree
76	RY*(6)C4 s(20.63%)p0.17(3.42%)d3.68(75.95%)	0.000191576	2.336655786 Hartree
77	RY*(7)C4 s(0.00%)p1.00(10.06%)d8.94(89.94%)	0.000105706	2.247951261 Hartree
78	RY*(8)C4 s(58.32%)p0.01(0.82%)d0.70(40.86%)	0.000031818	3.557897404 Hartree
79	RY*(9)C4 s(0.00%)p1.00(11.18%)d7.94(88.82%)	0.000004666	1.877161515 Hartree
80	RY*(10)C4 s(31.64%)p0.01(0.19%)d2.15(68.16%)	0.000010359	2.797656733 Hartree
81	RY*(1)C5 s(0.33%)p99.99(87.54%)d36.94(12.13%)	0.002815021	1.025848171 Hartree
82	RY*(2)C5 s(10.10%)p7.41(74.82%)d1.49(15.08%)	0.001531486	1.046271572 Hartree
83	RY*(3)C5 s(3.99%)p19.78(78.86%)d4.30(17.15%)	0.001068410	0.898334253 Hartree
84	RY*(4)C5 s(0.08%)p6.46(0.54%)d99.99(99.37%)	0.000356998	1.888611062 Hartree
85	RY*(5)C5 s(84.39%)p0.13(11.30%)d0.05(4.31%)	0.000230402	1.485670494 Hartree
86	RY*(6)C5 s(1.65%)p8.55(14.10%)d51.07(84.25%)	0.000060767	2.043389405 Hartree
87	RY*(7)C5 s(7.58%)p1.88(14.23%)d10.32(78.20%)	0.000062981	2.083684311 Hartree
88	RY*(8)C5 s(0.50%)p23.49(11.67%)d99.99(87.84%)	0.000023798	1.967144791 Hartree
89	RY*(9)C5 s(90.22%)p0.03(2.93%)d0.08(6.85%)	0.000003345	3.931177576 Hartree
90	RY*(10)C5 s(1.22%)p3.43(4.18%)d77.65(94.60%)	0.000007341	2.101125975 Hartree
91	RY*(1)H6 s(100.00%)	0.001450207	0.660815807 Hartree
92	RY*(1)H7 s(100.00%)	0.000964910	0.640445988 Hartree
93	RY*(1)C8 s(0.00%)p1.00(91.36%)d0.09(8.64%)	0.003549822	1.181247136 Hartree
94	RY*(2)C8 s(34.11%)p1.93(65.84%)d0.00(0.05%)	0.001083345	0.757365438 Hartree
95	RY*(3)C8 s(0.00%)p1.00(94.22%)d0.06(5.78%)	0.000106502	0.667606313 Hartree
96	RY*(4)C8 s(48.26%)p0.36(17.17%)d0.72(34.57%)	0.000040418	1.490422643 Hartree
97	RY*(5)C8 s(89.48%)p0.04(3.75%)d0.08(6.77%)	0.000008115	3.948184174 Hartree
98	RY*(6)C8 s(3.41%)p0.39(1.33%)d27.90(95.26%)	0.000006527	1.910419694 Hartree
99	RY*(7)C8 s(1.36%)p0.59(0.80%)d71.89(97.84%)	0.000011985	1.875926261 Hartree
100	RY*(8)C8 s(0.00%)p1.00(9.30%)d9.75(90.70%)	0.000003887	2.089110858 Hartree
101	RY*(9)C8 s(0.00%)p1.00(5.25%)d18.07(94.75%)	0.000001267	1.963070168 Hartree
102	RY*(10)C8 s(23.39%)p0.48(11.20%)d2.80(65.41%)	0.000007303	1.846229485 Hartree
103	RY*(1)H9 s(100.00%)	0.000924450	0.621641274 Hartree
104	RY*(1)H10 s(100.00%)	0.000924450	0.621641274 Hartree
105	RY*(1)H11 s(100.00%)	0.001450207	0.660815807 Hartree
106	RY*(1)H12 s(100.00%)	0.000964910	0.640445988 Hartree
107	RY*(1)H13 s(100.00%)	0.000931756	0.632590567 Hartree
108	RY*(1)H14 s(100.00%)	0.001574264	0.656451824 Hartree
109	RY*(1)H15 s(100.00%)	0.000931756	0.632590567 Hartree
110	RY*(1)H16 s(100.00%)	0.001574264	0.656451824 Hartree

Display Range		- / 110
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1196, 1197	1.984970191	-0.566717203 Hartree
2	BD(1)C1-C5	1198, 1199	1.984453381	-0.566492016 Hartree
3	BD(1)C1-H15	1200, 1201	1.985976039	-0.488511855 Hartree
4	BD(1)C1-H16	1202, 1203	1.983471768	-0.481472528 Hartree
5	BD(1)C2-C3	1204, 1205	1.984453381	-0.566492016 Hartree
6	BD(1)C2-H13	1206, 1207	1.985976039	-0.488511855 Hartree
7	BD(1)C2-H14	1208, 1209	1.983471768	-0.481472528 Hartree
8	BD(1)C3-C4	1210, 1211	1.977752724	-0.583957337 Hartree
9	BD(1)C3-H11	1212, 1213	1.971911706	-0.480462019 Hartree
10	BD(1)C3-H12	1214, 1215	1.980731015	-0.488229738 Hartree
11	BD(1)C4-C5	1216, 1217	1.977752723	-0.583957337 Hartree
12	BD(1)C4-C8	1218, 1219	1.988157413	-0.726569813 Hartree
13	BD(2)C4-C8	1220, 1221	1.976293583	-0.249963557 Hartree
14	BD(1)C5-H6	1222, 1223	1.971911706	-0.480462019 Hartree
15	BD(1)C5-H7	1224, 1225	1.980731015	-0.488229738 Hartree
16	BD(1)C8-H9	1226, 1227	1.984055393	-0.498768586 Hartree
17	BD(1)C8-H10	1228, 1229	1.984055393	-0.498768586 Hartree
18	CR(1)C1	1230	1.999353311	-10.044259664 Hartree
19	CR(1)C2	1231	1.999353311	-10.044259664 Hartree
20	CR(1)C3	1232	1.999262012	-10.041647802 Hartree
21	CR(1)C4	1233	1.999091760	-10.037785306 Hartree
22	CR(1)C5	1234	1.999262012	-10.041647802 Hartree
23	CR(1)C8	1235	1.998950995	-10.018466148 Hartree
24	RY*(1)C1	1236	0.003296443	1.145796057 Hartree
25	RY*(2)C1	1237	0.001236518	1.019989883 Hartree
26	RY*(3)C1	1238	0.000778503	0.719303702 Hartree
27	RY*(4)C1	1239	0.000327375	1.579203210 Hartree
28	RY*(5)C1	1240	0.000248999	1.816639871 Hartree
29	RY*(6)C1	1241	0.000085618	1.833244948 Hartree
30	RY*(7)C1	1242	0.000067228	2.189096847 Hartree
31	RY*(8)C1	1243	0.000011788	2.035177930 Hartree
32	RY*(9)C1	1244	0.000001393	4.020790215 Hartree
33	RY*(10)C1	1245	0.000005172	1.995017870 Hartree
34	RY*(1)C2	1246	0.003296443	1.145796057 Hartree
35	RY*(2)C2	1247	0.001236518	1.019989883 Hartree
36	RY*(3)C2	1248	0.000778503	0.719303702 Hartree
37	RY*(4)C2	1249	0.000327375	1.579203210 Hartree
38	RY*(5)C2	1250	0.000248999	1.816639871 Hartree
39	RY*(6)C2	1251	0.000085618	1.833244948 Hartree
40	RY*(7)C2	1252	0.000067228	2.189096847 Hartree
41	RY*(8)C2	1253	0.000011788	2.035177930 Hartree
42	RY*(9)C2	1254	0.000001393	4.020790215 Hartree
43	RY*(10)C2	1255	0.000005172	1.995017870 Hartree
44	RY*(1)C3	1256	0.002815021	1.025848171 Hartree
45	RY*(2)C3	1257	0.001531486	1.046271572 Hartree
46	RY*(3)C3	1258	0.001068410	0.898334253 Hartree
47	RY*(4)C3	1259	0.000356998	1.888611062 Hartree
48	RY*(5)C3	1260	0.000230402	1.485670494 Hartree
49	RY*(6)C3	1261	0.000060767	2.043389405 Hartree
50	RY*(7)C3	1262	0.000062981	2.083684311 Hartree
51	RY*(8)C3	1263	0.000023798	1.967144791 Hartree
52	RY*(9)C3	1264	0.000003345	3.931177576 Hartree
53	RY*(10)C3	1265	0.000007341	2.101125975 Hartree
54	RY*(1)C4	1266	0.003682106	1.034478248 Hartree
55	RY*(2)C4	1267	0.003399117	1.142687538 Hartree
56	RY*(3)C4	1268	0.003033676	0.878956717 Hartree
57	RY*(4)C4	1269	0.001279424	1.181736718 Hartree
58	RY*(5)C4	1270	0.000324975	1.936301699 Hartree
59	RY*(6)C4	1271	0.000191576	2.336655786 Hartree
60	RY*(7)C4	1272	0.000105706	2.247951261 Hartree
61	RY*(8)C4	1273	0.000031818	3.557897404 Hartree
62	RY*(9)C4	1274	0.000004666	1.877161515 Hartree
63	RY*(10)C4	1275	0.000010359	2.797656733 Hartree
64	RY*(1)C5	1276	0.002815021	1.025848171 Hartree
65	RY*(2)C5	1277	0.001531486	1.046271572 Hartree
66	RY*(3)C5	1278	0.001068410	0.898334253 Hartree
67	RY*(4)C5	1279	0.000356998	1.888611062 Hartree
68	RY*(5)C5	1280	0.000230402	1.485670494 Hartree
69	RY*(6)C5	1281	0.000060767	2.043389405 Hartree
70	RY*(7)C5	1282	0.000062981	2.083684311 Hartree
71	RY*(8)C5	1283	0.000023798	1.967144791 Hartree
72	RY*(9)C5	1284	0.000003345	3.931177576 Hartree
73	RY*(10)C5	1285	0.000007341	2.101125975 Hartree
74	RY*(1)H6	1286	0.001450207	0.660815807 Hartree
75	RY*(1)H7	1287	0.000964910	0.640445988 Hartree
76	RY*(1)C8	1288	0.003549822	1.181247136 Hartree
77	RY*(2)C8	1289	0.001083345	0.757365438 Hartree
78	RY*(3)C8	1290	0.000106502	0.667606313 Hartree
79	RY*(4)C8	1291	0.000040418	1.490422643 Hartree
80	RY*(5)C8	1292	0.000008115	3.948184174 Hartree
81	RY*(6)C8	1293	0.000006527	1.910419694 Hartree
82	RY*(7)C8	1294	0.000011985	1.875926261 Hartree
83	RY*(8)C8	1295	0.000003887	2.089110858 Hartree
84	RY*(9)C8	1296	0.000001267	1.963070168 Hartree
85	RY*(10)C8	1297	0.000007303	1.846229485 Hartree
86	RY*(1)H9	1298	0.000924450	0.621641274 Hartree
87	RY*(1)H10	1299	0.000924450	0.621641274 Hartree
88	RY*(1)H11	1300	0.001450207	0.660815807 Hartree
89	RY*(1)H12	1301	0.000964910	0.640445988 Hartree
90	RY*(1)H13	1302	0.000931756	0.632590567 Hartree
91	RY*(1)H14	1303	0.001574264	0.656451824 Hartree
92	RY*(1)H15	1304	0.000931756	0.632590567 Hartree
93	RY*(1)H16	1305	0.001574264	0.656451824 Hartree
94	BD*(1)C1-C2		0.012679271	0.382401588 Hartree
95	BD*(1)C1-C5		0.010343386	0.384517416 Hartree
96	BD*(1)C1-H15		0.009774693	0.474358401 Hartree
97	BD*(1)C1-H16		0.013427899	0.459260300 Hartree
98	BD*(1)C2-C3		0.010343386	0.384517416 Hartree
99	BD*(1)C2-H13		0.009774693	0.474358401 Hartree
100	BD*(1)C2-H14		0.013427899	0.459260300 Hartree
101	BD*(1)C3-C4		0.026086081	0.421973394 Hartree
102	BD*(1)C3-H11		0.014552080	0.453905921 Hartree
103	BD*(1)C3-H12		0.010832743	0.470265187 Hartree
104	BD*(1)C4-C5		0.026086081	0.421973394 Hartree
105	BD*(1)C4-C8		0.014036297	0.698942138 Hartree
106	BD*(2)C4-C8		0.052000678	0.074193139 Hartree
107	BD*(1)C5-H6		0.014552080	0.453905921 Hartree
108	BD*(1)C5-H7		0.010832743	0.470265187 Hartree
109	BD*(1)C8-H9		0.008419202	0.485332410 Hartree
110	BD*(1)C8-H10		0.008419202	0.485332410 Hartree

ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890