WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H2
Symmetry	D*H
Basis	6-31G(d)
RB3LYP Energy	-229.640060218 Hartree
Dipole Moment	0.0000 Debye
Server	default (2770069)
CPU time	5.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	1.3216004	0.04408384416
c	1.3216004	0.04408384416

Display Range		- / 94
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-10.22878 Hartree
2	SGU	2	-10.22672 Hartree
3	SGG	2	-10.22087 Hartree
4	SGU	2	-10.22087 Hartree
5	SGG	2	-10.21484 Hartree
6	SGU	2	-10.21484 Hartree
7	SGG	2	-0.81904 Hartree
8	SGU	2	-0.78448 Hartree
9	SGG	2	-0.74134 Hartree
10	SGU	2	-0.65692 Hartree
11	SGG	2	-0.59363 Hartree
12	SGU	2	-0.53214 Hartree
13	SGG	2	-0.52231 Hartree
14	PIU	2	-0.37503 Hartree
15	PIU	2	-0.37503 Hartree
16	PIG	2	-0.32152 Hartree
17	PIG	2	-0.32152 Hartree
18	PIU	2	-0.24515 Hartree
19	PIU	2	-0.24515 Hartree
20	PIG	0	-0.05610 Hartree
21	PIG	0	-0.05610 Hartree
22	PIU	0	0.07368 Hartree
23	PIU	0	0.07368 Hartree
24	SGU	0	0.10548 Hartree
25	SGG	0	0.10884 Hartree
26	PIG	0	0.21693 Hartree
27	PIG	0	0.21693 Hartree
28	SGU	0	0.22629 Hartree
29	SGG	0	0.29988 Hartree
30	SGU	0	0.40678 Hartree
31	SGG	0	0.41816 Hartree
32	SGG	0	0.42433 Hartree
33	SGU	0	0.43621 Hartree
34	PIU	0	0.49133 Hartree
35	PIU	0	0.49133 Hartree
36	PIG	0	0.52484 Hartree
37	PIG	0	0.52484 Hartree
38	PIU	0	0.57944 Hartree
39	PIU	0	0.57944 Hartree
40	PIG	0	0.66286 Hartree
41	PIG	0	0.66286 Hartree
42	SGU	0	0.71422 Hartree
43	SGG	0	0.72775 Hartree
44	PIU	0	0.75113 Hartree
45	PIU	0	0.75113 Hartree
46	PIG	0	0.89758 Hartree
47	PIG	0	0.89758 Hartree
48	SGG	0	0.89787 Hartree
49	SGU	0	0.96751 Hartree
50	SGG	0	1.03175 Hartree
51	SGU	0	1.03510 Hartree
52	SGG	0	1.15809 Hartree
53	SGU	0	1.23232 Hartree
54	PIU	0	1.27819 Hartree
55	PIU	0	1.27819 Hartree
56	DLTG	0	1.43404 Hartree
57	DLTG	0	1.43404 Hartree
58	SGU	0	1.47757 Hartree
59	DLTU	0	1.50192 Hartree
60	DLTU	0	1.50192 Hartree
61	SGG	0	1.54516 Hartree
62	PIG	0	1.56136 Hartree
63	PIG	0	1.56136 Hartree
64	DLTG	0	1.59224 Hartree
65	DLTG	0	1.59224 Hartree
66	SGU	0	1.67889 Hartree
67	DLTU	0	1.80640 Hartree
68	DLTU	0	1.80640 Hartree
69	PIU	0	1.82191 Hartree
70	PIU	0	1.82191 Hartree
71	SGG	0	1.93524 Hartree
72	DLTG	0	1.93901 Hartree
73	DLTG	0	1.93901 Hartree
74	DLTU	0	2.04121 Hartree
75	DLTU	0	2.04121 Hartree
76	SGU	0	2.20145 Hartree
77	PIG	0	2.22153 Hartree
78	PIG	0	2.22153 Hartree
79	SGG	0	2.22231 Hartree
80	SGU	0	2.44532 Hartree
81	SGG	0	2.67784 Hartree
82	PIU	0	2.68804 Hartree
83	PIU	0	2.68804 Hartree
84	SGU	0	3.09752 Hartree
85	PIG	0	3.20025 Hartree
86	PIG	0	3.20025 Hartree
87	SGG	0	3.39017 Hartree
88	SGU	0	3.69090 Hartree
89	SGG	0	4.03234 Hartree
90	SGU	0	4.13031 Hartree
91	SGG	0	4.23136 Hartree
92	SGU	0	4.33030 Hartree
93	SGG	0	4.99020 Hartree
94	SGU	0	5.82118 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.13495
2	C	-0.10384
3	C	-0.00690
4	C	-0.00690
5	C	-0.10384
6	C	-0.13495
7	H	0.24569
8	H	0.24569

Display Range		- / 94
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998538786	-10.070690346 Hartree
2	C1 Val(2S)	1.010537879	-0.169138912 Hartree
3	C1 Ryd(3S)	0.001493772	2.017556471 Hartree
4	C1 Ryd(4S)	0.000219646	2.515444711 Hartree
5	C1 Val(2p)	0.960689394	-0.105056459 Hartree
6	C1 Ryd(3p)	0.000576737	0.571746123 Hartree
7	C1 Val(2p)	0.960689394	-0.105056459 Hartree
8	C1 Ryd(3p)	0.000576737	0.571746123 Hartree
9	C1 Val(2p)	1.198329008	0.033017616 Hartree
10	C1 Ryd(3p)	0.000831047	1.339396772 Hartree
11	C1 Ryd(3d)	0.000000000	1.723103659 Hartree
12	C1 Ryd(3d)	0.000720332	2.002896491 Hartree
13	C1 Ryd(3d)	0.000720332	2.002896491 Hartree
14	C1 Ryd(3d)	0.000000000	1.723103645 Hartree
15	C1 Ryd(3d)	0.001026350	2.870107021 Hartree
16	C2 Cor(1S)	1.998745424	-10.066804998 Hartree
17	C2 Val(2S)	0.872272697	-0.082220626 Hartree
18	C2 Ryd(3S)	0.002543190	1.754421975 Hartree
19	C2 Ryd(4S)	0.000132833	3.016335826 Hartree
20	C2 Val(2p)	1.033176608	-0.092945393 Hartree
21	C2 Ryd(3p)	0.000387245	0.659425572 Hartree
22	C2 Val(2p)	1.033176608	-0.092945393 Hartree
23	C2 Ryd(3p)	0.000387245	0.659425572 Hartree
24	C2 Val(2p)	1.157659010	0.025765868 Hartree
25	C2 Ryd(3p)	0.002821051	1.790364891 Hartree
26	C2 Ryd(3d)	0.000000000	1.720323456 Hartree
27	C2 Ryd(3d)	0.000906858	2.175727464 Hartree
28	C2 Ryd(3d)	0.000906858	2.175727464 Hartree
29	C2 Ryd(3d)	0.000000000	1.720323467 Hartree
30	C2 Ryd(3d)	0.000727521	3.462147981 Hartree
31	C3 Cor(1S)	1.998587526	-10.071761372 Hartree
32	C3 Val(2S)	0.858854594	-0.076258129 Hartree
33	C3 Ryd(3S)	0.001978812	1.958077247 Hartree
34	C3 Ryd(4S)	0.000169129	2.530751396 Hartree
35	C3 Val(2p)	1.001812065	-0.089542108 Hartree
36	C3 Ryd(3p)	0.000878012	0.687986454 Hartree
37	C3 Val(2p)	1.001812065	-0.089542108 Hartree
38	C3 Ryd(3p)	0.000878012	0.687986454 Hartree
39	C3 Val(2p)	1.137579396	0.043416350 Hartree
40	C3 Ryd(3p)	0.001974939	2.121131616 Hartree
41	C3 Ryd(3d)	0.000000000	1.713978721 Hartree
42	C3 Ryd(3d)	0.000852749	2.175400115 Hartree
43	C3 Ryd(3d)	0.000852749	2.175400115 Hartree
44	C3 Ryd(3d)	0.000000000	1.713978733 Hartree
45	C3 Ryd(3d)	0.000671052	3.540479076 Hartree
46	C4 Cor(1S)	1.998587526	-10.071761372 Hartree
47	C4 Val(2S)	0.858854594	-0.076258129 Hartree
48	C4 Ryd(3S)	0.001978812	1.958077248 Hartree
49	C4 Ryd(4S)	0.000169129	2.530751396 Hartree
50	C4 Val(2p)	1.001812065	-0.089542108 Hartree
51	C4 Ryd(3p)	0.000878012	0.687986454 Hartree
52	C4 Val(2p)	1.001812065	-0.089542108 Hartree
53	C4 Ryd(3p)	0.000878012	0.687986454 Hartree
54	C4 Val(2p)	1.137579396	0.043416350 Hartree
55	C4 Ryd(3p)	0.001974939	2.121131616 Hartree
56	C4 Ryd(3d)	0.000000000	1.713978721 Hartree
57	C4 Ryd(3d)	0.000852749	2.175400115 Hartree
58	C4 Ryd(3d)	0.000852749	2.175400115 Hartree
59	C4 Ryd(3d)	0.000000000	1.713978733 Hartree
60	C4 Ryd(3d)	0.000671052	3.540479076 Hartree
61	C5 Cor(1S)	1.998745424	-10.066804998 Hartree
62	C5 Val(2S)	0.872272697	-0.082220626 Hartree
63	C5 Ryd(3S)	0.002543190	1.754421975 Hartree
64	C5 Ryd(4S)	0.000132833	3.016335826 Hartree
65	C5 Val(2p)	1.033176608	-0.092945393 Hartree
66	C5 Ryd(3p)	0.000387245	0.659425572 Hartree
67	C5 Val(2p)	1.033176608	-0.092945393 Hartree
68	C5 Ryd(3p)	0.000387245	0.659425572 Hartree
69	C5 Val(2p)	1.157659010	0.025765868 Hartree
70	C5 Ryd(3p)	0.002821051	1.790364891 Hartree
71	C5 Ryd(3d)	0.000000000	1.720323456 Hartree
72	C5 Ryd(3d)	0.000906858	2.175727464 Hartree
73	C5 Ryd(3d)	0.000906858	2.175727464 Hartree
74	C5 Ryd(3d)	0.000000000	1.720323467 Hartree
75	C5 Ryd(3d)	0.000727521	3.462147981 Hartree
76	C6 Cor(1S)	1.998538786	-10.070690346 Hartree
77	C6 Val(2S)	1.010537879	-0.169138912 Hartree
78	C6 Ryd(3S)	0.001493772	2.017556470 Hartree
79	C6 Ryd(4S)	0.000219646	2.515444712 Hartree
80	C6 Val(2p)	0.960689394	-0.105056459 Hartree
81	C6 Ryd(3p)	0.000576737	0.571746123 Hartree
82	C6 Val(2p)	0.960689394	-0.105056459 Hartree
83	C6 Ryd(3p)	0.000576737	0.571746123 Hartree
84	C6 Val(2p)	1.198329008	0.033017616 Hartree
85	C6 Ryd(3p)	0.000831047	1.339396772 Hartree
86	C6 Ryd(3d)	0.000000000	1.723103659 Hartree
87	C6 Ryd(3d)	0.000720332	2.002896491 Hartree
88	C6 Ryd(3d)	0.000720332	2.002896491 Hartree
89	C6 Ryd(3d)	0.000000000	1.723103645 Hartree
90	C6 Ryd(3d)	0.001026350	2.870107021 Hartree
91	H7 Val(1S)	0.753741718	0.078046883 Hartree
92	H7 Ryd(2S)	0.000564621	0.496352465 Hartree
93	H8 Val(1S)	0.753741718	0.078046883 Hartree
94	H8 Ryd(2S)	0.000564621	0.496352465 Hartree

Display Range		- / 94
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(51.24%)p0.95(48.71%)d0.00(0.05%)	0.969674845	0.095381862 Hartree
2	BD(1)C2(C1) 2s(52.96%)p0.89(47.01%)d0.00(0.03%)	1.029711657	0.021739611 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.961373448	-0.101300286 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.033349885	-0.091622272 Hartree
5	BD(3)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.961373448	-0.101300286 Hartree
6	BD(3)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.033349885	-0.091622272 Hartree
7	BD(1)C1(H8) 1s(48.69%)p1.05(51.26%)d0.00(0.05%)	1.240637607	-0.215468699 Hartree
8	BD(1)H8(C1) 8s(100.00%)	0.753737417	0.079294239 Hartree
9	BD(1)C2(C3) 2s(46.97%)p1.13(52.99%)d0.00(0.04%)	1.001276122	-0.070558707 Hartree
10	BD(1)C3(C2) 3s(47.65%)p1.10(52.31%)d0.00(0.04%)	0.998883662	-0.065342060 Hartree
11	BD(1)C3(C4) 3s(52.28%)p0.91(47.68%)d0.00(0.03%)	0.998435338	0.039756662 Hartree
12	BD(1)C4(C3) 4s(52.28%)p0.91(47.68%)d0.00(0.03%)	0.998435338	0.039756662 Hartree
13	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002031232	-0.087223653 Hartree
14	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002031232	-0.087223653 Hartree
15	BD(3)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002031232	-0.087223653 Hartree
16	BD(3)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.002031232	-0.087223653 Hartree
17	BD(1)C4(C5) 4s(47.65%)p1.10(52.31%)d0.00(0.04%)	0.998883662	-0.065342060 Hartree
18	BD(1)C5(C4) 5s(46.97%)p1.13(52.99%)d0.00(0.04%)	1.001276122	-0.070558707 Hartree
19	BD(1)C5(C6) 5s(52.96%)p0.89(47.01%)d0.00(0.03%)	1.029711657	0.021739611 Hartree
20	BD(1)C6(C5) 6s(51.24%)p0.95(48.71%)d0.00(0.05%)	0.969674845	0.095381862 Hartree
21	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.033349885	-0.091622272 Hartree
22	BD(2)C6(C5) 6s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.961373448	-0.101300286 Hartree
23	BD(3)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.033349885	-0.091622272 Hartree
24	BD(3)C6(C5) 6s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.961373448	-0.101300286 Hartree
25	BD(1)C6(H7) 6s(48.69%)p1.05(51.26%)d0.00(0.05%)	1.240637607	-0.215468699 Hartree
26	BD(1)H7(C6) 7s(100.00%)	0.753737417	0.079294239 Hartree
27	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998552949	-10.071499364 Hartree
28	CR(1)C2 s(100.00%)	1.998745407	-10.067434406 Hartree
29	CR(1)C3 s(100.00%)	1.998589489	-10.072494515 Hartree
30	CR(1)C4 s(100.00%)	1.998589489	-10.072494515 Hartree
31	CR(1)C5 s(100.00%)	1.998745407	-10.067434406 Hartree
32	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998552949	-10.071499364 Hartree
33	RY*(1)C1 s(61.85%)p0.61(37.91%)d0.00(0.24%)	0.001916434	2.176486186 Hartree
34	RY*(2)C1 s(0.00%)p1.00(97.98%)d0.02(2.02%)	0.000612848	0.588936368 Hartree
35	RY*(3)C1 s(0.00%)p1.00(97.98%)d0.02(2.02%)	0.000612848	0.588936368 Hartree
36	RY*(4)C1 s(92.36%)p0.08(7.42%)d0.00(0.21%)	0.000141095	2.840091237 Hartree
37	RY*(5)C1 s(36.40%)p1.26(45.96%)d0.48(17.64%)	0.000047891	1.273602462 Hartree
38	RY*(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.723103659 Hartree
39	RY*(7)C1 s(0.00%)p1.00(2.10%)d46.66(97.90%)	0.000000168	1.981950073 Hartree
40	RY*(8)C1 s(0.00%)p1.00(2.10%)d46.66(97.90%)	0.000000168	1.981950073 Hartree
41	RY*(9)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	1.723103645 Hartree
42	RY*(10)C1 s(9.45%)p0.93(8.74%)d8.66(81.81%)	0.000005668	2.437099649 Hartree
43	RY*(1)C2 s(38.06%)p1.63(61.88%)d0.00(0.06%)	0.003068120	1.604475437 Hartree
44	RY*(2)C2 s(61.34%)p0.62(37.89%)d0.01(0.77%)	0.001958576	2.015142540 Hartree
45	RY*(3)C2 s(0.00%)p1.00(33.46%)d1.99(66.54%)	0.001096929	1.654499705 Hartree
46	RY*(4)C2 s(0.00%)p1.00(33.46%)d1.99(66.54%)	0.001096929	1.654499705 Hartree
47	RY*(5)C2 s(99.37%)p0.00(0.12%)d0.01(0.51%)	0.000129650	3.086907041 Hartree
48	RY*(6)C2 s(0.00%)p1.00(66.58%)d0.50(33.42%)	0.000023897	1.179330210 Hartree
49	RY*(7)C2 s(0.00%)p1.00(66.58%)d0.50(33.42%)	0.000023897	1.179330210 Hartree
50	RY*(8)C2 s(1.30%)p0.09(0.11%)d75.94(98.59%)	0.000012194	3.309739400 Hartree
51	RY*(9)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.720323467 Hartree
52	RY*(10)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.720323456 Hartree
53	RY*(1)C3 s(66.79%)p0.49(32.78%)d0.01(0.44%)	0.002204671	2.118138726 Hartree
54	RY*(2)C3 s(34.42%)p1.89(65.20%)d0.01(0.38%)	0.001595050	2.101029062 Hartree
55	RY*(3)C3 s(0.00%)p1.00(55.95%)d0.79(44.05%)	0.001226918	1.343686463 Hartree
56	RY*(4)C3 s(0.00%)p1.00(55.95%)d0.79(44.05%)	0.001226918	1.343686463 Hartree
57	RY*(5)C3 s(0.00%)p1.00(44.09%)d1.27(55.91%)	0.000284675	1.517381652 Hartree
58	RY*(6)C3 s(0.00%)p1.00(44.09%)d1.27(55.91%)	0.000284675	1.517381652 Hartree
59	RY*(7)C3 s(97.04%)p0.02(2.03%)d0.01(0.93%)	0.000095977	2.544411574 Hartree
60	RY*(8)C3 s(1.81%)p0.00(0.00%)d54.14(98.19%)	0.000011261	3.380336734 Hartree
61	RY*(9)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.713978733 Hartree
62	RY*(10)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.713978721 Hartree
63	RY*(1)C4 s(66.79%)p0.49(32.78%)d0.01(0.44%)	0.002204671	2.118138726 Hartree
64	RY*(2)C4 s(34.42%)p1.89(65.20%)d0.01(0.38%)	0.001595050	2.101029063 Hartree
65	RY*(3)C4 s(0.00%)p1.00(55.95%)d0.79(44.05%)	0.001226918	1.343686463 Hartree
66	RY*(4)C4 s(0.00%)p1.00(55.95%)d0.79(44.05%)	0.001226918	1.343686463 Hartree
67	RY*(5)C4 s(0.00%)p1.00(44.09%)d1.27(55.91%)	0.000284675	1.517381652 Hartree
68	RY*(6)C4 s(0.00%)p1.00(44.09%)d1.27(55.91%)	0.000284675	1.517381652 Hartree
69	RY*(7)C4 s(97.04%)p0.02(2.03%)d0.01(0.93%)	0.000095977	2.544411572 Hartree
70	RY*(8)C4 s(1.81%)p0.00(0.00%)d54.14(98.19%)	0.000011261	3.380336736 Hartree
71	RY*(9)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	1.713978733 Hartree
72	RY*(10)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.713978721 Hartree
73	RY*(1)C5 s(38.06%)p1.63(61.88%)d0.00(0.06%)	0.003068120	1.604475437 Hartree
74	RY*(2)C5 s(61.34%)p0.62(37.89%)d0.01(0.77%)	0.001958576	2.015142539 Hartree
75	RY*(3)C5 s(0.00%)p1.00(33.46%)d1.99(66.54%)	0.001096929	1.654499705 Hartree
76	RY*(4)C5 s(0.00%)p1.00(33.46%)d1.99(66.54%)	0.001096929	1.654499705 Hartree
77	RY*(5)C5 s(99.37%)p0.00(0.12%)d0.01(0.51%)	0.000129650	3.086907040 Hartree
78	RY*(6)C5 s(0.00%)p1.00(66.58%)d0.50(33.42%)	0.000023897	1.179330210 Hartree
79	RY*(7)C5 s(0.00%)p1.00(66.58%)d0.50(33.42%)	0.000023897	1.179330210 Hartree
80	RY*(8)C5 s(1.30%)p0.09(0.11%)d75.94(98.59%)	0.000012194	3.309739400 Hartree
81	RY*(9)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.720323467 Hartree
82	RY*(10)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.720323456 Hartree
83	RY*(1)C6 s(61.85%)p0.61(37.91%)d0.00(0.24%)	0.001916434	2.176486186 Hartree
84	RY*(2)C6 s(0.00%)p1.00(97.98%)d0.02(2.02%)	0.000612848	0.588936368 Hartree
85	RY*(3)C6 s(0.00%)p1.00(97.98%)d0.02(2.02%)	0.000612848	0.588936368 Hartree
86	RY*(4)C6 s(92.36%)p0.08(7.42%)d0.00(0.21%)	0.000141095	2.840091237 Hartree
87	RY*(5)C6 s(36.40%)p1.26(45.96%)d0.48(17.64%)	0.000047891	1.273602464 Hartree
88	RY*(6)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.723103659 Hartree
89	RY*(7)C6 s(0.00%)p1.00(2.10%)d46.66(97.90%)	0.000000168	1.981950073 Hartree
90	RY*(8)C6 s(0.00%)p1.00(2.10%)d46.66(97.90%)	0.000000168	1.981950073 Hartree
91	RY*(9)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.723103645 Hartree
92	RY*(10)C6 s(9.45%)p0.93(8.74%)d8.66(81.81%)	0.000005668	2.437099648 Hartree
93	RY*(1)H7 s(100.00%)	0.000568922	0.495105108 Hartree
94	RY*(1)H8 s(100.00%)	0.000568922	0.495105108 Hartree

Display Range		- / 94
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	4940, 4941	1.984294271	-0.863751756 Hartree
2	BD(2)C1-C2	4942, 4943	1.918999096	-0.294427684 Hartree
3	BD(3)C1-C2	4944, 4945	1.918999096	-0.294427684 Hartree
4	BD(1)C1-H8	4946, 4947	1.990217363	-0.610573032 Hartree
5	BD(1)C2-C3	4948, 4949	1.976304448	-0.783318716 Hartree
6	BD(1)C3-C4	4950, 4951	1.976609868	-0.857468060 Hartree
7	BD(2)C3-C4	4952, 4953	1.863657001	-0.291866301 Hartree
8	BD(3)C3-C4	4954, 4955	1.863657001	-0.291866301 Hartree
9	BD(1)C4-C5	4956, 4957	1.976304448	-0.783318716 Hartree
10	BD(1)C5-C6	4958, 4959	1.984294271	-0.863751756 Hartree
11	BD(2)C5-C6	4960, 4961	1.918999096	-0.294427684 Hartree
12	BD(3)C5-C6	4962, 4963	1.918999096	-0.294427684 Hartree
13	BD(1)C6-H7	4964, 4965	1.990217363	-0.610573032 Hartree
14	CR(1)C1	4966	1.998552949	-10.071499364 Hartree
15	CR(1)C2	4967	1.998745407	-10.067434406 Hartree
16	CR(1)C3	4968	1.998589489	-10.072494515 Hartree
17	CR(1)C4	4969	1.998589489	-10.072494515 Hartree
18	CR(1)C5	4970	1.998745407	-10.067434406 Hartree
19	CR(1)C6	4971	1.998552949	-10.071499364 Hartree
20	RY*(1)C1	4972	0.001916434	2.176486186 Hartree
21	RY*(2)C1	4973	0.000612848	0.588936368 Hartree
22	RY*(3)C1	4974	0.000612848	0.588936368 Hartree
23	RY*(4)C1	4975	0.000141095	2.840091237 Hartree
24	RY*(5)C1	4976	0.000047891	1.273602462 Hartree
25	RY*(6)C1	4977	0.000000000	1.723103659 Hartree
26	RY*(7)C1	4978	0.000000168	1.981950073 Hartree
27	RY*(8)C1	4979	0.000000168	1.981950073 Hartree
28	RY*(9)C1	4980	-0.000000000	1.723103645 Hartree
29	RY*(10)C1	4981	0.000005668	2.437099649 Hartree
30	RY*(1)C2	4982	0.003068120	1.604475437 Hartree
31	RY*(2)C2	4983	0.001958576	2.015142540 Hartree
32	RY*(3)C2	4984	0.001096929	1.654499705 Hartree
33	RY*(4)C2	4985	0.001096929	1.654499705 Hartree
34	RY*(5)C2	4986	0.000129650	3.086907041 Hartree
35	RY*(6)C2	4987	0.000023897	1.179330210 Hartree
36	RY*(7)C2	4988	0.000023897	1.179330210 Hartree
37	RY*(8)C2	4989	0.000012194	3.309739400 Hartree
38	RY*(9)C2	4990	0.000000000	1.720323467 Hartree
39	RY*(10)C2	4991	0.000000000	1.720323456 Hartree
40	RY*(1)C3	4992	0.002204671	2.118138726 Hartree
41	RY*(2)C3	4993	0.001595050	2.101029062 Hartree
42	RY*(3)C3	4994	0.001226918	1.343686463 Hartree
43	RY*(4)C3	4995	0.001226918	1.343686463 Hartree
44	RY*(5)C3	4996	0.000284675	1.517381652 Hartree
45	RY*(6)C3	4997	0.000284675	1.517381652 Hartree
46	RY*(7)C3	4998	0.000095977	2.544411574 Hartree
47	RY*(8)C3	4999	0.000011261	3.380336734 Hartree
48	RY*(9)C3	5000	0.000000000	1.713978733 Hartree
49	RY*(10)C3	5001	0.000000000	1.713978721 Hartree
50	RY*(1)C4	5002	0.002204671	2.118138726 Hartree
51	RY*(2)C4	5003	0.001595050	2.101029063 Hartree
52	RY*(3)C4	5004	0.001226918	1.343686463 Hartree
53	RY*(4)C4	5005	0.001226918	1.343686463 Hartree
54	RY*(5)C4	5006	0.000284675	1.517381652 Hartree
55	RY*(6)C4	5007	0.000284675	1.517381652 Hartree
56	RY*(7)C4	5008	0.000095977	2.544411572 Hartree
57	RY*(8)C4	5009	0.000011261	3.380336736 Hartree
58	RY*(9)C4	5010	-0.000000000	1.713978733 Hartree
59	RY*(10)C4	5011	0.000000000	1.713978721 Hartree
60	RY*(1)C5	5012	0.003068120	1.604475437 Hartree
61	RY*(2)C5	5013	0.001958576	2.015142539 Hartree
62	RY*(3)C5	5014	0.001096929	1.654499705 Hartree
63	RY*(4)C5	5015	0.001096929	1.654499705 Hartree
64	RY*(5)C5	5016	0.000129650	3.086907040 Hartree
65	RY*(6)C5	5017	0.000023897	1.179330210 Hartree
66	RY*(7)C5	5018	0.000023897	1.179330210 Hartree
67	RY*(8)C5	5019	0.000012194	3.309739400 Hartree
68	RY*(9)C5	5020	0.000000000	1.720323467 Hartree
69	RY*(10)C5	5021	0.000000000	1.720323456 Hartree
70	RY*(1)C6	5022	0.001916434	2.176486186 Hartree
71	RY*(2)C6	5023	0.000612848	0.588936368 Hartree
72	RY*(3)C6	5024	0.000612848	0.588936368 Hartree
73	RY*(4)C6	5025	0.000141095	2.840091237 Hartree
74	RY*(5)C6	5026	0.000047891	1.273602464 Hartree
75	RY*(6)C6	5027	0.000000000	1.723103659 Hartree
76	RY*(7)C6	5028	0.000000168	1.981950073 Hartree
77	RY*(8)C6	5029	0.000000168	1.981950073 Hartree
78	RY*(9)C6	5030	0.000000000	1.723103645 Hartree
79	RY*(10)C6	5031	0.000005668	2.437099648 Hartree
80	RY*(1)H7	5032	0.000568922	0.495105108 Hartree
81	RY*(1)H8	5033	0.000568922	0.495105108 Hartree
82	BD*(1)C1-C2		0.015092229	0.980873230 Hartree
83	BD*(2)C1-C2		0.075724236	0.101505127 Hartree
84	BD*(3)C1-C2		0.075724236	0.101505127 Hartree
85	BD*(1)C1-H8		0.004157660	0.474398572 Hartree
86	BD*(1)C2-C3		0.023855335	0.647417949 Hartree
87	BD*(1)C3-C4		0.020260805	0.936981384 Hartree
88	BD*(2)C3-C4		0.140405463	0.117418994 Hartree
89	BD*(3)C3-C4		0.140405463	0.117418994 Hartree
90	BD*(1)C4-C5		0.023855335	0.647417949 Hartree
91	BD*(1)C5-C6		0.015092229	0.980873230 Hartree
92	BD*(2)C5-C6		0.075724236	0.101505127 Hartree
93	BD*(3)C5-C6		0.075724236	0.101505127 Hartree
94	BD*(1)C6-H7		0.004157660	0.474398572 Hartree

I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER