WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H9O(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-270.889434137 Hartree
Dipole Moment	2.0934 Debye
Server	batch (114197)
CPU time	47.1 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	4.7998958	0.16010728996
b	3.3577768	0.11200337802
c	2.0252867	0.06755629256

Atom	Symbol	Charge
1	C	-0.535456
2	C	0.134889
3	C	-0.275374
4	H	0.238252
5	H	0.235413
6	C	0.414582
7	C	-0.552961
8	H	0.213192
9	H	0.258374
10	H	0.258374
11	O	-0.481610
12	H	0.475612
13	H	0.202502
14	H	0.211709
15	H	0.202502

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.44267 Hartree
2	-	2	-10.53019 Hartree
3	-	2	-10.41075 Hartree
4	-	2	-10.40926 Hartree
5	-	2	-10.39750 Hartree
6	-	2	-10.35518 Hartree
7	-	2	-1.33291 Hartree
8	-	2	-1.03191 Hartree
9	-	2	-0.96011 Hartree
10	-	2	-0.88821 Hartree
11	-	2	-0.86456 Hartree
12	-	2	-0.77960 Hartree
13	-	2	-0.71919 Hartree
14	-	2	-0.68799 Hartree
15	-	2	-0.67204 Hartree
16	-	2	-0.63250 Hartree
17	-	2	-0.59830 Hartree
18	-	2	-0.59804 Hartree
19	-	2	-0.58704 Hartree
20	-	2	-0.58426 Hartree
21	-	2	-0.56012 Hartree
22	-	2	-0.54767 Hartree
23	-	2	-0.47118 Hartree
24	-	0	-0.29783 Hartree
25	-	0	-0.14387 Hartree
26	-	0	-0.13664 Hartree
27	-	0	-0.07054 Hartree
28	-	0	-0.05384 Hartree
29	-	0	-0.04008 Hartree
30	-	0	-0.03855 Hartree
31	-	0	-0.01998 Hartree
32	-	0	0.01197 Hartree
33	-	0	0.03028 Hartree
34	-	0	0.04707 Hartree
35	-	0	0.07021 Hartree
36	-	0	0.07200 Hartree
37	-	0	0.12651 Hartree
38	-	0	0.16656 Hartree
39	-	0	0.17419 Hartree
40	-	0	0.29674 Hartree
41	-	0	0.31469 Hartree
42	-	0	0.33268 Hartree
43	-	0	0.36019 Hartree
44	-	0	0.36382 Hartree
45	-	0	0.37764 Hartree
46	-	0	0.42871 Hartree
47	-	0	0.44636 Hartree
48	-	0	0.46300 Hartree
49	-	0	0.47482 Hartree
50	-	0	0.51659 Hartree
51	-	0	0.55479 Hartree
52	-	0	0.57936 Hartree
53	-	0	0.58870 Hartree
54	-	0	0.59275 Hartree
55	-	0	0.65378 Hartree
56	-	0	0.65454 Hartree
57	-	0	0.68449 Hartree
58	-	0	0.71350 Hartree
59	-	0	0.72968 Hartree
60	-	0	0.73008 Hartree
61	-	0	0.74857 Hartree
62	-	0	0.76648 Hartree
63	-	0	0.77362 Hartree
64	-	0	0.83931 Hartree
65	-	0	0.85051 Hartree
66	-	0	0.95320 Hartree
67	-	0	0.97825 Hartree
68	-	0	0.99790 Hartree
69	-	0	1.11475 Hartree
70	-	0	1.13656 Hartree
71	-	0	1.14674 Hartree
72	-	0	1.19231 Hartree
73	-	0	1.21085 Hartree
74	-	0	1.38248 Hartree
75	-	0	1.42580 Hartree
76	-	0	1.44600 Hartree
77	-	0	1.48911 Hartree
78	-	0	1.49308 Hartree
79	-	0	1.59641 Hartree
80	-	0	1.65889 Hartree
81	-	0	1.67654 Hartree
82	-	0	1.71902 Hartree
83	-	0	1.75552 Hartree
84	-	0	1.76661 Hartree
85	-	0	1.76980 Hartree
86	-	0	1.93539 Hartree
87	-	0	1.95580 Hartree
88	-	0	2.02237 Hartree
89	-	0	2.05815 Hartree
90	-	0	2.07497 Hartree
91	-	0	2.10677 Hartree
92	-	0	2.11643 Hartree
93	-	0	2.18118 Hartree
94	-	0	2.20606 Hartree
95	-	0	2.25948 Hartree
96	-	0	2.26864 Hartree
97	-	0	2.32636 Hartree
98	-	0	2.44169 Hartree
99	-	0	2.46478 Hartree
100	-	0	2.59791 Hartree
101	-	0	2.75147 Hartree
102	-	0	2.89532 Hartree
103	-	0	3.70345 Hartree
104	-	0	3.88368 Hartree
105	-	0	3.93296 Hartree
106	-	0	4.06877 Hartree
107	-	0	4.12850 Hartree
108	-	0	4.36840 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.70732
2	C	-0.17316
3	C	-0.16147
4	H	0.25715
5	H	0.25922
6	C	0.63011
7	C	-0.78078
8	H	0.27608
9	H	0.31257
10	H	0.31257
11	O	-0.57801
12	H	0.54375
13	H	0.26556
14	H	0.27818
15	H	0.26556

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997022	-10.355160869 Hartree
2	C1 Val(2s)	1.107840974	-0.356034036 Hartree
3	C1 Ryd(3s)	0.000247998	1.169489839 Hartree
4	C1 Ryd(4s)	0.000022064	4.089842230 Hartree
5	C1 Val(2p)	1.128996173	-0.235353271 Hartree
6	C1 Ryd(3p)	0.001620397	0.419598874 Hartree
7	C1 Val(2p)	1.200141367	-0.249310251 Hartree
8	C1 Ryd(3p)	0.002268717	0.528921288 Hartree
9	C1 Val(2p)	1.261555600	-0.258679029 Hartree
10	C1 Ryd(3p)	0.000526336	0.478999194 Hartree
11	C1 Ryd(3d)	0.000870370	2.000284043 Hartree
12	C1 Ryd(3d)	0.001337678	1.983957601 Hartree
13	C1 Ryd(3d)	0.000305442	1.609513824 Hartree
14	C1 Ryd(3d)	0.000580276	1.941591457 Hartree
15	C1 Ryd(3d)	0.001008150	1.942914474 Hartree
16	C2 Cor(1s)	1.999997834	-10.409334260 Hartree
17	C2 Val(2s)	0.923937919	-0.301301694 Hartree
18	C2 Ryd(3s)	0.000499509	0.896102272 Hartree
19	C2 Ryd(4s)	0.000070512	3.988905471 Hartree
20	C2 Val(2p)	1.129854346	-0.237897631 Hartree
21	C2 Ryd(3p)	0.004992212	0.813240273 Hartree
22	C2 Val(2p)	1.056334415	-0.238569192 Hartree
23	C2 Ryd(3p)	0.002997477	0.800084203 Hartree
24	C2 Val(2p)	1.049733714	-0.310034649 Hartree
25	C2 Ryd(3p)	0.001417677	0.499901754 Hartree
26	C2 Ryd(3d)	0.000526802	2.188086007 Hartree
27	C2 Ryd(3d)	0.000770402	1.728417797 Hartree
28	C2 Ryd(3d)	0.000213748	1.695016998 Hartree
29	C2 Ryd(3d)	0.001242687	2.221114667 Hartree
30	C2 Ryd(3d)	0.000571361	2.049906047 Hartree
31	C3 Cor(1s)	1.999997720	-10.410638264 Hartree
32	C3 Val(2s)	1.088907155	-0.358004048 Hartree
33	C3 Ryd(3s)	0.000410927	1.022665040 Hartree
34	C3 Ryd(4s)	0.000043479	3.688680199 Hartree
35	C3 Val(2p)	1.123980800	-0.212683086 Hartree
36	C3 Ryd(3p)	0.001864564	0.432360426 Hartree
37	C3 Val(2p)	1.230775496	-0.253913228 Hartree
38	C3 Ryd(3p)	0.004858095	0.765888141 Hartree
39	C3 Val(2p)	0.706121315	-0.304841801 Hartree
40	C3 Ryd(3p)	0.000327729	0.389248362 Hartree
41	C3 Ryd(3d)	0.001248944	2.059107021 Hartree
42	C3 Ryd(3d)	0.000627147	1.671769320 Hartree
43	C3 Ryd(3d)	0.000141260	1.497302747 Hartree
44	C3 Ryd(3d)	0.001185673	2.066354264 Hartree
45	C3 Ryd(3d)	0.000979154	1.914209155 Hartree
46	H4 Val(1s)	0.742020147	-0.073181521 Hartree
47	H4 Ryd(2s)	0.000833215	0.467393247 Hartree
48	H5 Val(1s)	0.740359252	-0.071013289 Hartree
49	H5 Ryd(2s)	0.000424848	0.461489534 Hartree
50	C6 Cor(1s)	1.999997064	-10.530164872 Hartree
51	C6 Val(2s)	0.885271460	-0.358761554 Hartree
52	C6 Ryd(3s)	0.002215291	0.827759602 Hartree
53	C6 Ryd(4s)	0.000171543	3.799228703 Hartree
54	C6 Val(2p)	0.851798583	-0.232889553 Hartree
55	C6 Ryd(3p)	0.009024295	0.718281527 Hartree
56	C6 Val(2p)	0.964115004	-0.251224695 Hartree
57	C6 Ryd(3p)	0.001790107	0.530315713 Hartree
58	C6 Val(2p)	0.647928136	-0.348040933 Hartree
59	C6 Ryd(3p)	0.000425679	0.413471852 Hartree
60	C6 Ryd(3d)	0.002063727	2.182506879 Hartree
61	C6 Ryd(3d)	0.001446096	1.729890008 Hartree
62	C6 Ryd(3d)	0.001337472	1.691295037 Hartree
63	C6 Ryd(3d)	0.001794381	2.185256346 Hartree
64	C6 Ryd(3d)	0.000515185	2.022055716 Hartree
65	C7 Cor(1s)	1.999997083	-10.397486656 Hartree
66	C7 Val(2s)	1.131037636	-0.414431072 Hartree
67	C7 Ryd(3s)	0.000356981	1.129471952 Hartree
68	C7 Ryd(4s)	0.000024191	4.055630056 Hartree
69	C7 Val(2p)	1.110908856	-0.286399178 Hartree
70	C7 Ryd(3p)	0.002003235	0.349364036 Hartree
71	C7 Val(2p)	1.251546192	-0.302991150 Hartree
72	C7 Ryd(3p)	0.002133865	0.551773936 Hartree
73	C7 Val(2p)	1.278264960	-0.313606594 Hartree
74	C7 Ryd(3p)	0.000308177	0.427738579 Hartree
75	C7 Ryd(3d)	0.000673020	1.855623436 Hartree
76	C7 Ryd(3d)	0.000634615	1.847473229 Hartree
77	C7 Ryd(3d)	0.000813620	1.659900382 Hartree
78	C7 Ryd(3d)	0.000977260	1.988885656 Hartree
79	C7 Ryd(3d)	0.001102405	1.879408982 Hartree
80	H8 Val(1s)	0.723380704	-0.090006291 Hartree
81	H8 Ryd(2s)	0.000541684	0.480422741 Hartree
82	H9 Val(1s)	0.687076688	-0.083285673 Hartree
83	H9 Ryd(2s)	0.000351585	0.501359392 Hartree
84	H10 Val(1s)	0.687076688	-0.083285673 Hartree
85	H10 Ryd(2s)	0.000351585	0.501359392 Hartree
86	O11 Cor(1s)	1.999998534	-19.442641668 Hartree
87	O11 Val(2s)	1.644190588	-0.979357035 Hartree
88	O11 Ryd(3s)	0.000311259	1.876367496 Hartree
89	O11 Ryd(4s)	0.000085509	3.280397102 Hartree
90	O11 Val(2p)	1.713163315	-0.575067510 Hartree
91	O11 Ryd(3p)	0.002328646	0.890260946 Hartree
92	O11 Val(2p)	1.518764250	-0.558088116 Hartree
93	O11 Ryd(3p)	0.001324005	1.141116136 Hartree
94	O11 Val(2p)	1.686105730	-0.556748785 Hartree
95	O11 Ryd(3p)	0.000587175	0.733644393 Hartree
96	O11 Ryd(3d)	0.003182249	2.140185804 Hartree
97	O11 Ryd(3d)	0.003218605	1.639721030 Hartree
98	O11 Ryd(3d)	0.000102276	1.535369657 Hartree
99	O11 Ryd(3d)	0.002624932	2.001698487 Hartree
100	O11 Ryd(3d)	0.002018038	1.902512828 Hartree
101	H12 Val(1s)	0.455101299	-0.069210469 Hartree
102	H12 Ryd(2s)	0.001147477	0.461853687 Hartree
103	H13 Val(1s)	0.733871055	-0.055663232 Hartree
104	H13 Ryd(2s)	0.000569268	0.529441957 Hartree
105	H14 Val(1s)	0.721353960	-0.037952300 Hartree
106	H14 Ryd(2s)	0.000470354	0.516097585 Hartree
107	H15 Val(1s)	0.733871055	-0.055663232 Hartree
108	H15 Ryd(2s)	0.000569268	0.529441957 Hartree

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997022	-10.355160869 Hartree
2	CR(1)C2 s(100.00%)	1.999997834	-10.409334260 Hartree
3	CR(1)C3 s(100.00%)	1.999997720	-10.410638264 Hartree
4	CR(1)C6 s(100.00%)	1.999997064	-10.530164872 Hartree
5	CR(1)C7 s(100.00%)	1.999997083	-10.397486656 Hartree
6	CR(1)O11 s(100.00%)	1.999998534	-19.442641668 Hartree
7	LP(1)O11 s(38.91%)p1.57(60.99%)d0.00(0.10%)	1.974564265	-0.732924621 Hartree
8	BD(1)C1(C2) 1s(27.22%)p2.67(72.71%)d0.00(0.07%)	0.933081590	-0.221262257 Hartree
9	BD(1)C2(C1) 2s(33.50%)p1.98(66.46%)d0.00(0.03%)	1.063261402	-0.274856169 Hartree
10	BD(1)C1(H13) 1s(24.05%)p3.15(75.87%)d0.00(0.08%)	1.251443712	-0.287752247 Hartree
11	BD(1)H13(C1) 13s(100.00%)	0.733870735	-0.055274369 Hartree
12	BD(1)C1(H14) 1s(24.63%)p3.06(75.29%)d0.00(0.08%)	1.268295292	-0.284507446 Hartree
13	BD(1)H14(C1) 14s(100.00%)	0.721353954	-0.037902649 Hartree
14	BD(1)C1(H15) 1s(24.05%)p3.15(75.87%)d0.00(0.08%)	1.251443712	-0.287752247 Hartree
15	BD(1)H15(C1) 15s(100.00%)	0.733870735	-0.055274369 Hartree
16	BD(1)C2(C3) 2s(36.12%)p1.77(63.82%)d0.00(0.05%)	1.053101217	-0.230319880 Hartree
17	BD(1)C3(C2) 3s(38.38%)p1.60(61.53%)d0.00(0.09%)	0.946280035	-0.170808802 Hartree
18	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.050400280	-0.311221060 Hartree
19	BD(2)C3(C2) 3s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.707009679	-0.304136910 Hartree
20	BD(1)C2(C6) 2s(30.28%)p2.30(69.64%)d0.00(0.07%)	0.996292202	-0.264584902 Hartree
21	BD(1)C6(C2) 6s(37.72%)p1.65(62.23%)d0.00(0.05%)	1.020486617	-0.283578319 Hartree
22	BD(1)C3(H4) 3s(30.96%)p2.23(68.94%)d0.00(0.09%)	1.251605775	-0.317580687 Hartree
23	BD(1)H4(C3) 4s(100.00%)	0.742017614	-0.072146635 Hartree
24	BD(1)C3(H5) 3s(30.58%)p2.27(69.33%)d0.00(0.09%)	1.251287838	-0.314588409 Hartree
25	BD(1)H5(C3) 5s(100.00%)	0.740358480	-0.070440733 Hartree
26	BD(1)C6(C7) 6s(36.49%)p1.74(63.46%)d0.00(0.05%)	1.035895367	-0.319752662 Hartree
27	BD(1)C7(C6) 7s(26.88%)p2.72(73.03%)d0.00(0.08%)	0.974674722	-0.282986525 Hartree
28	BD(1)C6(O11) 6s(25.70%)p2.88(74.08%)d0.01(0.22%)	0.650143550	-0.221911387 Hartree
29	BD(1)O11(C6) 11s(39.00%)p1.56(60.81%)d0.00(0.18%)	1.368116530	-0.697189476 Hartree
30	BD(2)C6(O11) 6s(0.00%)p1.00(99.57%)d0.00(0.43%)	0.646797307	-0.340865073 Hartree
31	BD(2)O11(C6) 11s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.689286652	-0.558369416 Hartree
32	BD(1)C7(H8) 7s(25.42%)p2.93(74.50%)d0.00(0.08%)	1.265266752	-0.335956122 Hartree
33	BD(1)H8(C7) 8s(100.00%)	0.723380626	-0.089815240 Hartree
34	BD(1)C7(H9) 7s(23.83%)p3.19(76.09%)d0.00(0.08%)	1.269018281	-0.339634116 Hartree
35	BD(1)H9(C7) 9s(100.00%)	0.687076487	-0.082966781 Hartree
36	BD(1)C7(H10) 7s(23.83%)p3.19(76.09%)d0.00(0.08%)	1.269018281	-0.339634116 Hartree
37	BD(1)H10(C7) 10s(100.00%)	0.687076487	-0.082966781 Hartree
38	BD(1)O11(H12) 11s(22.02%)p3.53(77.78%)d0.01(0.20%)	1.543137712	-0.682103916 Hartree
39	BD(1)H12(O11) 12s(100.00%)	0.455082483	-0.064904883 Hartree
40	RY(1)C1 s(0.05%)p99.99(94.43%)d99.99(5.53%)	0.001892992	0.670099352 Hartree
41	RY(2)C1 s(0.00%)p1.00(65.15%)d0.53(34.85%)	0.000808163	1.015946478 Hartree
42	RY(3)C1 s(43.19%)p1.11(48.06%)d0.20(8.75%)	0.000301665	0.896505779 Hartree
43	RY(4)C1 s(35.70%)p1.18(42.18%)d0.62(22.13%)	0.000037019	1.502940993 Hartree
44	RY(5)C1 s(51.89%)p0.18(9.14%)d0.75(38.97%)	0.000009212	1.723388364 Hartree
45	RY(6)C1 s(0.00%)p1.00(23.36%)d3.28(76.64%)	0.000003217	1.539413884 Hartree
46	RY(7)C1 s(0.50%)p7.88(3.90%)d99.99(95.60%)	0.000001172	1.975564467 Hartree
47	RY(8)C1 s(0.00%)p1.00(11.60%)d7.62(88.40%)	0.000001468	1.511909577 Hartree
48	RY(9)C1 s(65.08%)p0.03(2.02%)d0.51(32.91%)	0.000002262	3.334447753 Hartree
49	RY(10)C1 s(3.65%)p0.12(0.43%)d26.26(95.92%)	0.000000066	1.976793787 Hartree
50	RY(1)C2 s(0.14%)p99.99(97.13%)d19.17(2.73%)	0.005138793	0.973015370 Hartree
51	RY(2)C2 s(1.70%)p49.59(84.40%)d8.17(13.90%)	0.002404661	0.969469239 Hartree
52	RY(3)C2 s(0.00%)p1.00(76.71%)d0.30(23.29%)	0.001561880	0.784915688 Hartree
53	RY(4)C2 s(74.87%)p0.06(4.69%)d0.27(20.44%)	0.000374996	1.428467593 Hartree
54	RY(5)C2 s(25.76%)p0.13(3.26%)d2.76(70.99%)	0.000314817	1.819771903 Hartree
55	RY(6)C2 s(0.00%)p1.00(12.75%)d6.84(87.25%)	0.000154516	1.534116342 Hartree
56	RY(7)C2 s(2.27%)p3.59(8.14%)d39.54(89.59%)	0.000107506	2.034488244 Hartree
57	RY(8)C2 s(94.38%)p0.03(2.45%)d0.03(3.17%)	0.000029610	3.636834741 Hartree
58	RY(9)C2 s(0.00%)p1.00(10.60%)d8.44(89.40%)	0.000018866	1.605490930 Hartree
59	RY(10)C2 s(0.96%)p0.01(0.01%)d99.99(99.03%)	0.000002036	2.087384284 Hartree
60	RY(1)C3 s(1.21%)p77.91(94.23%)d3.77(4.56%)	0.004570805	0.915038353 Hartree
61	RY(2)C3 s(12.17%)p7.03(85.61%)d0.18(2.22%)	0.000349836	0.467629025 Hartree
62	RY(3)C3 s(0.00%)p1.00(94.99%)d0.05(5.01%)	0.000196868	0.434800537 Hartree
63	RY(4)C3 s(47.49%)p0.14(6.68%)d0.97(45.83%)	0.000102002	1.666384947 Hartree
64	RY(5)C3 s(13.15%)p0.40(5.31%)d6.20(81.54%)	0.000042008	1.730352377 Hartree
65	RY(6)C3 s(54.03%)p0.15(7.98%)d0.70(37.99%)	0.000011286	1.766859627 Hartree
66	RY(7)C3 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000010233	1.491855746 Hartree
67	RY(8)C3 s(46.67%)p0.01(0.33%)d1.14(53.00%)	0.000003958	2.784368254 Hartree
68	RY(9)C3 s(0.00%)p1.00(5.10%)d18.60(94.90%)	0.000000671	1.630959256 Hartree
69	RY(10)C3 s(25.36%)p0.00(0.06%)d2.94(74.58%)	0.000000744	2.597009201 Hartree
70	RY(1)H4 s(100.00%)	0.000835748	0.466358361 Hartree
71	RY(1)H5 s(100.00%)	0.000425620	0.460916978 Hartree
72	RY(1)C6 s(10.77%)p8.24(88.72%)d0.05(0.52%)	0.008573771	0.656045712 Hartree
73	RY(2)C6 s(0.00%)p1.00(4.92%)d19.32(95.08%)	0.003357696	1.694474762 Hartree
74	RY(3)C6 s(13.15%)p1.26(16.61%)d5.34(70.24%)	0.001767176	1.802415099 Hartree
75	RY(4)C6 s(8.21%)p0.12(0.96%)d11.06(90.83%)	0.001130431	2.068253024 Hartree
76	RY(5)C6 s(0.00%)p1.00(32.63%)d2.06(67.37%)	0.000980451	1.251401917 Hartree
77	RY(6)C6 s(2.48%)p33.61(83.46%)d5.66(14.06%)	0.000462765	0.771675843 Hartree
78	RY(7)C6 s(81.41%)p0.03(2.78%)d0.19(15.81%)	0.000279133	1.943825017 Hartree
79	RY(8)C6 s(69.61%)p0.10(6.89%)d0.34(23.50%)	0.000019554	2.660973290 Hartree
80	RY(9)C6 s(0.00%)p1.00(62.88%)d0.59(37.12%)	0.000001929	0.881604359 Hartree
81	RY(10)C6 s(14.46%)p0.06(0.82%)d5.86(84.72%)	0.000001213	2.344583067 Hartree
82	RY(1)C7 s(1.35%)p70.33(95.12%)d2.61(3.53%)	0.001855094	0.615524121 Hartree
83	RY(2)C7 s(0.00%)p1.00(70.27%)d0.42(29.73%)	0.000375165	0.836794068 Hartree
84	RY(3)C7 s(47.98%)p0.99(47.73%)d0.09(4.30%)	0.000373775	0.886007916 Hartree
85	RY(4)C7 s(9.50%)p2.09(19.86%)d7.43(70.63%)	0.000121068	1.588985356 Hartree
86	RY(5)C7 s(0.00%)p1.00(19.49%)d4.13(80.51%)	0.000043564	1.570500549 Hartree
87	RY(6)C7 s(44.66%)p0.65(28.93%)d0.59(26.41%)	0.000026359	1.482730722 Hartree
88	RY(7)C7 s(26.83%)p0.07(1.84%)d2.66(71.34%)	0.000005877	2.364026278 Hartree
89	RY(8)C7 s(36.15%)p0.08(2.82%)d1.69(61.03%)	0.000004707	2.300286758 Hartree
90	RY(9)C7 s(0.00%)p1.00(10.34%)d8.67(89.66%)	0.000000243	1.523464026 Hartree
91	RY(10)C7 s(33.56%)p0.12(3.89%)d1.86(62.54%)	0.000001128	2.557733337 Hartree
92	RY(1)H8 s(100.00%)	0.000541762	0.480231690 Hartree
93	RY(1)H9 s(100.00%)	0.000351786	0.501040500 Hartree
94	RY(1)H10 s(100.00%)	0.000351786	0.501040500 Hartree
95	RY(1)O11 s(4.92%)p17.99(88.55%)d1.33(6.53%)	0.001959010	1.082503435 Hartree
96	RY(2)O11 s(0.00%)p1.00(83.57%)d0.20(16.43%)	0.000707737	0.815330625 Hartree
97	RY(3)O11 s(75.11%)p0.30(22.24%)d0.04(2.65%)	0.000111385	1.474345249 Hartree
98	RY(4)O11 s(11.38%)p3.54(40.22%)d4.25(48.40%)	0.000060735	1.400531148 Hartree
99	RY(5)O11 s(5.90%)p4.24(24.98%)d11.72(69.12%)	0.000034725	1.794410277 Hartree
100	RY(6)O11 s(0.00%)p1.00(5.11%)d18.58(94.89%)	0.000016176	1.456465918 Hartree
101	RY(7)O11 s(57.51%)p0.07(4.20%)d0.67(38.29%)	0.000006867	2.662837777 Hartree
102	RY(8)O11 s(0.00%)p1.00(11.52%)d7.68(88.48%)	0.000003220	1.638559169 Hartree
103	RY(9)O11 s(3.99%)p4.07(16.25%)d19.99(79.76%)	0.000001350	2.348935452 Hartree
104	RY(10)O11 s(41.25%)p0.10(3.98%)d1.33(54.77%)	0.000000213	2.468680813 Hartree
105	RY(1)H12 s(100.00%)	0.001166292	0.457548102 Hartree
106	RY(1)H13 s(100.00%)	0.000569588	0.529053094 Hartree
107	RY(1)H14 s(100.00%)	0.000470359	0.516047934 Hartree
108	RY(1)H15 s(100.00%)	0.000569588	0.529053094 Hartree

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2000	1.999997022	-10.355160869 Hartree
2	CR(1)C2	2001	1.999997834	-10.409334260 Hartree
3	CR(1)C3	2002	1.999997720	-10.410638264 Hartree
4	CR(1)C6	2003	1.999997064	-10.530164872 Hartree
5	CR(1)C7	2004	1.999997083	-10.397486656 Hartree
6	CR(1)O11	2005	1.999998534	-19.442641668 Hartree
7	LP(1)O11	2006	1.974564265	-0.732924621 Hartree
8	BD(1)C1-C2	2007, 2008	1.980163353	-0.725170450 Hartree
9	BD(1)C1-H13	2009, 2010	1.978441296	-0.635131074 Hartree
10	BD(1)C1-H14	2011, 2012	1.986376340	-0.631737510 Hartree
11	BD(1)C1-H15	2013, 2014	1.978441296	-0.635131074 Hartree
12	BD(1)C2-C3	2015, 2016	1.986263996	-0.819432930 Hartree
13	BD(2)C2-C3	2017, 2018	1.720261716	-0.458482430 Hartree
14	BD(1)C2-C6	2019, 2020	1.976826777	-0.821250627 Hartree
15	BD(1)C3-H4	2021, 2022	1.986866032	-0.685722462 Hartree
16	BD(1)C3-H5	2023, 2024	1.986456152	-0.681486130 Hartree
17	BD(1)C6-C7	2025, 2026	1.990811775	-0.805214490 Hartree
18	BD(1)C6-O11	2027, 2028	1.996023591	-1.114534956 Hartree
19	BD(2)C6-O11	2029, 2030	1.990062046	-0.635047012 Hartree
20	BD(1)C7-H8	2031, 2032	1.984824668	-0.683651718 Hartree
21	BD(1)C7-H9	2033, 2034	1.950522569	-0.674883806 Hartree
22	BD(1)C7-H10	2035, 2036	1.950522569	-0.674883806 Hartree
23	BD(1)O11-H12	2037, 2038	1.987320304	-0.934607320 Hartree
24	BD*(1)C1-C2		0.016179639	0.229052025 Hartree
25	BD*(1)C1-H13		0.006873151	0.292104458 Hartree
26	BD*(1)C1-H14		0.003272907	0.309327415 Hartree
27	BD*(1)C1-H15		0.006873151	0.292104458 Hartree
28	BD*(1)C2-C3		0.013117256	0.418304248 Hartree
29	BD*(2)C2-C3		0.037148242	-0.156875540 Hartree
30	BD*(1)C2-C6		0.039952042	0.273087406 Hartree
31	BD*(1)C3-H4		0.006757357	0.295995140 Hartree
32	BD*(1)C3-H5		0.005190166	0.296456988 Hartree
33	BD*(1)C6-C7		0.019758313	0.202475304 Hartree
34	BD*(1)C6-O11		0.022236489	0.195434093 Hartree
35	BD*(2)C6-O11		0.346021913	-0.264187478 Hartree
36	BD*(1)C7-H8		0.003822710	0.257880357 Hartree
37	BD*(1)C7-H9		0.005572199	0.252282909 Hartree
38	BD*(1)C7-H10		0.005572199	0.252282909 Hartree
39	BD*(1)O11-H12		0.010899891	0.187598521 Hartree
40	RY(1)C1	2039	0.001892992	0.670099352 Hartree
41	RY(2)C1	2040	0.000808163	1.015946478 Hartree
42	RY(3)C1	2041	0.000301665	0.896505779 Hartree
43	RY(4)C1	2042	0.000037019	1.502940993 Hartree
44	RY(5)C1	2043	0.000009212	1.723388364 Hartree
45	RY(6)C1	2044	0.000003217	1.539413884 Hartree
46	RY(7)C1	2045	0.000001172	1.975564467 Hartree
47	RY(8)C1	2046	0.000001468	1.511909577 Hartree
48	RY(9)C1	2047	0.000002262	3.334447753 Hartree
49	RY(10)C1	2048	0.000000066	1.976793787 Hartree
50	RY(1)C2	2049	0.005138793	0.973015370 Hartree
51	RY(2)C2	2050	0.002404661	0.969469239 Hartree
52	RY(3)C2	2051	0.001561880	0.784915688 Hartree
53	RY(4)C2	2052	0.000374996	1.428467593 Hartree
54	RY(5)C2	2053	0.000314817	1.819771903 Hartree
55	RY(6)C2	2054	0.000154516	1.534116342 Hartree
56	RY(7)C2	2055	0.000107506	2.034488244 Hartree
57	RY(8)C2	2056	0.000029610	3.636834741 Hartree
58	RY(9)C2	2057	0.000018866	1.605490930 Hartree
59	RY(10)C2	2058	0.000002036	2.087384284 Hartree
60	RY(1)C3	2059	0.004570805	0.915038353 Hartree
61	RY(2)C3	2060	0.000349836	0.467629025 Hartree
62	RY(3)C3	2061	0.000196868	0.434800537 Hartree
63	RY(4)C3	2062	0.000102002	1.666384947 Hartree
64	RY(5)C3	2063	0.000042008	1.730352377 Hartree
65	RY(6)C3	2064	0.000011286	1.766859627 Hartree
66	RY(7)C3	2065	0.000010233	1.491855746 Hartree
67	RY(8)C3	2066	0.000003958	2.784368254 Hartree
68	RY(9)C3	2067	0.000000671	1.630959256 Hartree
69	RY(10)C3	2068	0.000000744	2.597009201 Hartree
70	RY(1)H4	2069	0.000835748	0.466358361 Hartree
71	RY(1)H5	2070	0.000425620	0.460916978 Hartree
72	RY(1)C6	2071	0.008573771	0.656045712 Hartree
73	RY(2)C6	2072	0.003357696	1.694474762 Hartree
74	RY(3)C6	2073	0.001767176	1.802415099 Hartree
75	RY(4)C6	2074	0.001130431	2.068253024 Hartree
76	RY(5)C6	2075	0.000980451	1.251401917 Hartree
77	RY(6)C6	2076	0.000462765	0.771675843 Hartree
78	RY(7)C6	2077	0.000279133	1.943825017 Hartree
79	RY(8)C6	2078	0.000019554	2.660973290 Hartree
80	RY(9)C6	2079	0.000001929	0.881604359 Hartree
81	RY(10)C6	2080	0.000001213	2.344583067 Hartree
82	RY(1)C7	2081	0.001855094	0.615524121 Hartree
83	RY(2)C7	2082	0.000375165	0.836794068 Hartree
84	RY(3)C7	2083	0.000373775	0.886007916 Hartree
85	RY(4)C7	2084	0.000121068	1.588985356 Hartree
86	RY(5)C7	2085	0.000043564	1.570500549 Hartree
87	RY(6)C7	2086	0.000026359	1.482730722 Hartree
88	RY(7)C7	2087	0.000005877	2.364026278 Hartree
89	RY(8)C7	2088	0.000004707	2.300286758 Hartree
90	RY(9)C7	2089	0.000000243	1.523464026 Hartree
91	RY(10)C7	2090	0.000001128	2.557733337 Hartree
92	RY(1)H8	2091	0.000541762	0.480231690 Hartree
93	RY(1)H9	2092	0.000351786	0.501040500 Hartree
94	RY(1)H10	2093	0.000351786	0.501040500 Hartree
95	RY(1)O11	2094	0.001959010	1.082503435 Hartree
96	RY(2)O11	2095	0.000707737	0.815330625 Hartree
97	RY(3)O11	2096	0.000111385	1.474345249 Hartree
98	RY(4)O11	2097	0.000060735	1.400531148 Hartree
99	RY(5)O11	2098	0.000034725	1.794410277 Hartree
100	RY(6)O11	2099	0.000016176	1.456465918 Hartree
101	RY(7)O11	2100	0.000006867	2.662837777 Hartree
102	RY(8)O11	2101	0.000003220	1.638559169 Hartree
103	RY(9)O11	2102	0.000001350	2.348935452 Hartree
104	RY(10)O11	2103	0.000000213	2.468680813 Hartree
105	RY(1)H12	2104	0.001166292	0.457548102 Hartree
106	RY(1)H13	2105	0.000569588	0.529053094 Hartree
107	RY(1)H14	2106	0.000470359	0.516047934 Hartree
108	RY(1)H15	2107	0.000569588	0.529053094 Hartree

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