WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-232.449295782 Hartree
Dipole Moment	1.5866 Debye
Server	batch (390301)
CPU time	32.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.1197283	0.23748857284
b	6.8898493	0.22982063478
c	3.9701863	0.13243116009

Atom	Symbol	Charge
1	C	-0.025932
2	O	-0.469434
3	C	-0.025932
4	C	-0.296491
5	C	-0.296491
6	H	0.141187
7	H	0.149708
8	H	0.141187
9	H	0.149708
10	H	0.121374
11	H	0.144870
12	H	0.121374
13	H	0.144870

Display Range		- / 91
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13788 Hartree
2	-	2	-10.22417 Hartree
3	-	2	-10.22415 Hartree
4	-	2	-10.18452 Hartree
5	-	2	-10.18434 Hartree
6	-	2	-1.02836 Hartree
7	-	2	-0.77216 Hartree
8	-	2	-0.72935 Hartree
9	-	2	-0.59405 Hartree
10	-	2	-0.58702 Hartree
11	-	2	-0.49506 Hartree
12	-	2	-0.47993 Hartree
13	-	2	-0.44720 Hartree
14	-	2	-0.41098 Hartree
15	-	2	-0.39318 Hartree
16	-	2	-0.35018 Hartree
17	-	2	-0.34573 Hartree
18	-	2	-0.32509 Hartree
19	-	2	-0.31251 Hartree
20	-	2	-0.24718 Hartree
21	-	0	0.08354 Hartree
22	-	0	0.10371 Hartree
23	-	0	0.14099 Hartree
24	-	0	0.14619 Hartree
25	-	0	0.15297 Hartree
26	-	0	0.15967 Hartree
27	-	0	0.17363 Hartree
28	-	0	0.19362 Hartree
29	-	0	0.19715 Hartree
30	-	0	0.21707 Hartree
31	-	0	0.24906 Hartree
32	-	0	0.28982 Hartree
33	-	0	0.32381 Hartree
34	-	0	0.51633 Hartree
35	-	0	0.54310 Hartree
36	-	0	0.54404 Hartree
37	-	0	0.57915 Hartree
38	-	0	0.58545 Hartree
39	-	0	0.58768 Hartree
40	-	0	0.62968 Hartree
41	-	0	0.64402 Hartree
42	-	0	0.68842 Hartree
43	-	0	0.70890 Hartree
44	-	0	0.77353 Hartree
45	-	0	0.80984 Hartree
46	-	0	0.83238 Hartree
47	-	0	0.85979 Hartree
48	-	0	0.86484 Hartree
49	-	0	0.86673 Hartree
50	-	0	0.90511 Hartree
51	-	0	0.92014 Hartree
52	-	0	0.92936 Hartree
53	-	0	0.95590 Hartree
54	-	0	1.02142 Hartree
55	-	0	1.03427 Hartree
56	-	0	1.07093 Hartree
57	-	0	1.26561 Hartree
58	-	0	1.33379 Hartree
59	-	0	1.33413 Hartree
60	-	0	1.40369 Hartree
61	-	0	1.43738 Hartree
62	-	0	1.62605 Hartree
63	-	0	1.64699 Hartree
64	-	0	1.77603 Hartree
65	-	0	1.81543 Hartree
66	-	0	1.85588 Hartree
67	-	0	1.86012 Hartree
68	-	0	1.89479 Hartree
69	-	0	1.94661 Hartree
70	-	0	1.97368 Hartree
71	-	0	2.05926 Hartree
72	-	0	2.06793 Hartree
73	-	0	2.11793 Hartree
74	-	0	2.12037 Hartree
75	-	0	2.20422 Hartree
76	-	0	2.25155 Hartree
77	-	0	2.29294 Hartree
78	-	0	2.37570 Hartree
79	-	0	2.43152 Hartree
80	-	0	2.47412 Hartree
81	-	0	2.54764 Hartree
82	-	0	2.64744 Hartree
83	-	0	2.66201 Hartree
84	-	0	2.69343 Hartree
85	-	0	2.71121 Hartree
86	-	0	2.97625 Hartree
87	-	0	3.91937 Hartree
88	-	0	4.16209 Hartree
89	-	0	4.23106 Hartree
90	-	0	4.41843 Hartree
91	-	0	4.59802 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.11378
2	O	-0.57657
3	C	-0.11378
4	C	-0.49860
5	C	-0.49860
6	H	0.23921
7	H	0.23967
8	H	0.23921
9	H	0.23967
10	H	0.19405
11	H	0.22775
12	H	0.19405
13	H	0.22775

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994202	-10.224121304 Hartree
2	C1 Val(2s)	1.038112498	-0.176112912 Hartree
3	C1 Ryd(3s)	0.001368823	1.318692431 Hartree
4	C1 Ryd(4s)	0.000058506	4.313498551 Hartree
5	C1 Val(2p)	1.156737001	-0.071967026 Hartree
6	C1 Ryd(3p)	0.003626655	0.797709446 Hartree
7	C1 Val(2p)	0.965873873	-0.045254913 Hartree
8	C1 Ryd(3p)	0.003465626	0.579668871 Hartree
9	C1 Val(2p)	0.934837208	-0.046928099 Hartree
10	C1 Ryd(3p)	0.002767692	0.709423183 Hartree
11	C1 Ryd(3d)	0.000777205	1.993189191 Hartree
12	C1 Ryd(3d)	0.001827337	2.148634199 Hartree
13	C1 Ryd(3d)	0.001336645	2.097175843 Hartree
14	C1 Ryd(3d)	0.001571574	2.172914164 Hartree
15	C1 Ryd(3d)	0.001426480	2.137803914 Hartree
16	O2 Cor(1s)	1.999998149	-19.137842881 Hartree
17	O2 Val(2s)	1.636539097	-0.683064940 Hartree
18	O2 Ryd(3s)	0.000823338	1.701528579 Hartree
19	O2 Ryd(4s)	0.000035104	3.789663280 Hartree
20	O2 Val(2p)	1.808207683	-0.273907497 Hartree
21	O2 Ryd(3p)	0.002314813	1.115207788 Hartree
22	O2 Val(2p)	1.786552283	-0.276624951 Hartree
23	O2 Ryd(3p)	0.001709173	1.120992420 Hartree
24	O2 Val(2p)	1.330701722	-0.231814552 Hartree
25	O2 Ryd(3p)	0.000942634	1.412196103 Hartree
26	O2 Ryd(3d)	0.002668888	2.053038998 Hartree
27	O2 Ryd(3d)	0.001254631	2.232467331 Hartree
28	O2 Ryd(3d)	0.001745218	2.336715106 Hartree
29	O2 Ryd(3d)	0.002257104	1.952249865 Hartree
30	O2 Ryd(3d)	0.000815994	2.163327843 Hartree
31	C3 Cor(1s)	1.999994202	-10.224121304 Hartree
32	C3 Val(2s)	1.038112498	-0.176112912 Hartree
33	C3 Ryd(3s)	0.001368823	1.318692431 Hartree
34	C3 Ryd(4s)	0.000058506	4.313498551 Hartree
35	C3 Val(2p)	1.156737001	-0.071967026 Hartree
36	C3 Ryd(3p)	0.003626655	0.797709446 Hartree
37	C3 Val(2p)	0.965873873	-0.045254913 Hartree
38	C3 Ryd(3p)	0.003465626	0.579668871 Hartree
39	C3 Val(2p)	0.934837208	-0.046928099 Hartree
40	C3 Ryd(3p)	0.002767692	0.709423183 Hartree
41	C3 Ryd(3d)	0.000777205	1.993189191 Hartree
42	C3 Ryd(3d)	0.001827337	2.148634199 Hartree
43	C3 Ryd(3d)	0.001336645	2.097175843 Hartree
44	C3 Ryd(3d)	0.001571574	2.172914164 Hartree
45	C3 Ryd(3d)	0.001426480	2.137803914 Hartree
46	C4 Cor(1s)	1.999994322	-10.184390629 Hartree
47	C4 Val(2s)	1.066770666	-0.173979105 Hartree
48	C4 Ryd(3s)	0.000426399	1.517528698 Hartree
49	C4 Ryd(4s)	0.000029494	4.215822632 Hartree
50	C4 Val(2p)	1.249538916	-0.077983796 Hartree
51	C4 Ryd(3p)	0.003578253	0.874617516 Hartree
52	C4 Val(2p)	1.106879872	-0.059999746 Hartree
53	C4 Ryd(3p)	0.001385524	0.610407203 Hartree
54	C4 Val(2p)	1.064988481	-0.055197845 Hartree
55	C4 Ryd(3p)	0.001057255	0.606831026 Hartree
56	C4 Ryd(3d)	0.000972008	2.068229557 Hartree
57	C4 Ryd(3d)	0.000760052	1.989455867 Hartree
58	C4 Ryd(3d)	0.000557826	1.972597140 Hartree
59	C4 Ryd(3d)	0.000826387	2.132663739 Hartree
60	C4 Ryd(3d)	0.000837793	2.233996847 Hartree
61	C5 Cor(1s)	1.999994322	-10.184390629 Hartree
62	C5 Val(2s)	1.066770666	-0.173979105 Hartree
63	C5 Ryd(3s)	0.000426399	1.517528698 Hartree
64	C5 Ryd(4s)	0.000029494	4.215822632 Hartree
65	C5 Val(2p)	1.249538916	-0.077983796 Hartree
66	C5 Ryd(3p)	0.003578253	0.874617516 Hartree
67	C5 Val(2p)	1.106879872	-0.059999746 Hartree
68	C5 Ryd(3p)	0.001385524	0.610407203 Hartree
69	C5 Val(2p)	1.064988481	-0.055197845 Hartree
70	C5 Ryd(3p)	0.001057255	0.606831026 Hartree
71	C5 Ryd(3d)	0.000972008	2.068229557 Hartree
72	C5 Ryd(3d)	0.000760052	1.989455867 Hartree
73	C5 Ryd(3d)	0.000557826	1.972597140 Hartree
74	C5 Ryd(3d)	0.000826387	2.132663739 Hartree
75	C5 Ryd(3d)	0.000837793	2.233996847 Hartree
76	H6 Val(1s)	0.759588583	0.107271579 Hartree
77	H6 Ryd(2s)	0.001201359	0.638995899 Hartree
78	H7 Val(1s)	0.759100823	0.111176387 Hartree
79	H7 Ryd(2s)	0.001234099	0.647228473 Hartree
80	H8 Val(1s)	0.759588583	0.107271579 Hartree
81	H8 Ryd(2s)	0.001201359	0.638995899 Hartree
82	H9 Val(1s)	0.759100823	0.111176387 Hartree
83	H9 Ryd(2s)	0.001234099	0.647228473 Hartree
84	H10 Val(1s)	0.803316754	0.085129353 Hartree
85	H10 Ryd(2s)	0.002637558	0.654463049 Hartree
86	H11 Val(1s)	0.771400222	0.109870892 Hartree
87	H11 Ryd(2s)	0.000853116	0.614799669 Hartree
88	H12 Val(1s)	0.803316754	0.085129353 Hartree
89	H12 Ryd(2s)	0.002637558	0.654463049 Hartree
90	H13 Val(1s)	0.771400222	0.109870892 Hartree
91	H13 Ryd(2s)	0.000853116	0.614799669 Hartree

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994202	-10.224121304 Hartree
2	CR(1)O2 s(100.00%)	1.999998149	-19.137842881 Hartree
3	CR(1)C3 s(100.00%)	1.999994202	-10.224121304 Hartree
4	CR(1)C4 s(100.00%)	1.999994322	-10.184390629 Hartree
5	CR(1)C5 s(100.00%)	1.999994322	-10.184390629 Hartree
6	LP(1)O2 s(46.22%)p1.16(53.70%)d0.00(0.07%)	1.970531944	-0.480747338 Hartree
7	LP(2)O2 s(0.01%)p1.00(99.88%)d0.00(0.11%)	1.916181387	-0.271002290 Hartree
8	BD(1)C1(O2) 1s(19.99%)p3.99(79.80%)d0.01(0.21%)	0.666196472	-0.014042735 Hartree
9	BD(1)O2(C1) 2s(26.87%)p2.72(72.96%)d0.01(0.17%)	1.342496891	-0.355160921 Hartree
10	BD(1)C1(C5) 1s(28.42%)p2.52(71.52%)d0.00(0.06%)	0.991772292	-0.069473292 Hartree
11	BD(1)C5(C1) 5s(25.77%)p2.88(74.17%)d0.00(0.06%)	1.024621010	-0.071087223 Hartree
12	BD(1)C1(H12) 1s(25.47%)p2.92(74.43%)d0.00(0.10%)	1.217383162	-0.116472735 Hartree
13	BD(1)H12(C1) 12s(100.00%)	0.803276559	0.089145440 Hartree
14	BD(1)C1(H13) 1s(26.11%)p2.83(73.80%)d0.00(0.10%)	1.228909695	-0.112344834 Hartree
15	BD(1)H13(C1) 13s(100.00%)	0.771396686	0.111107505 Hartree
16	BD(1)O2(C3) 2s(26.87%)p2.72(72.96%)d0.01(0.17%)	1.342496891	-0.355160921 Hartree
17	BD(1)C3(O2) 3s(19.99%)p3.99(79.80%)d0.01(0.21%)	0.666196472	-0.014042735 Hartree
18	BD(1)C3(C4) 3s(28.42%)p2.52(71.52%)d0.00(0.06%)	0.991772292	-0.069473292 Hartree
19	BD(1)C4(C3) 4s(25.77%)p2.88(74.17%)d0.00(0.06%)	1.024621010	-0.071087223 Hartree
20	BD(1)C3(H10) 3s(25.47%)p2.92(74.43%)d0.00(0.10%)	1.217383162	-0.116472735 Hartree
21	BD(1)H10(C3) 10s(100.00%)	0.803276559	0.089145440 Hartree
22	BD(1)C3(H11) 3s(26.11%)p2.83(73.80%)d0.00(0.10%)	1.228909695	-0.112344834 Hartree
23	BD(1)H11(C3) 11s(100.00%)	0.771396686	0.111107505 Hartree
24	BD(1)C4(C5) 4s(25.83%)p2.87(74.12%)d0.00(0.05%)	0.994770307	-0.064122651 Hartree
25	BD(1)C5(C4) 5s(25.83%)p2.87(74.12%)d0.00(0.05%)	0.994770307	-0.064122651 Hartree
26	BD(1)C4(H8) 4s(24.33%)p3.11(75.59%)d0.00(0.08%)	1.235599488	-0.108578700 Hartree
27	BD(1)H8(C4) 8s(100.00%)	0.759587316	0.108023242 Hartree
28	BD(1)C4(H9) 4s(24.03%)p3.16(75.89%)d0.00(0.08%)	1.237751794	-0.107268925 Hartree
29	BD(1)H9(C4) 9s(100.00%)	0.759099209	0.112031551 Hartree
30	BD(1)C5(H6) 5s(24.33%)p3.11(75.59%)d0.00(0.08%)	1.235599488	-0.108578700 Hartree
31	BD(1)H6(C5) 6s(100.00%)	0.759587316	0.108023242 Hartree
32	BD(1)C5(H7) 5s(24.03%)p3.16(75.89%)d0.00(0.08%)	1.237751794	-0.107268925 Hartree
33	BD(1)H7(C5) 7s(100.00%)	0.759099209	0.112031551 Hartree
34	RY(1)C1 s(4.21%)p20.14(84.86%)d2.59(10.93%)	0.003381436	0.783056268 Hartree
35	RY(2)C1 s(7.54%)p9.55(71.98%)d2.72(20.48%)	0.002888112	1.287074366 Hartree
36	RY(3)C1 s(6.94%)p1.59(11.06%)d11.81(81.99%)	0.001597463	1.813805529 Hartree
37	RY(4)C1 s(3.57%)p15.04(53.66%)d11.98(42.77%)	0.000965324	1.266106650 Hartree
38	RY(5)C1 s(34.03%)p0.41(13.79%)d1.53(52.18%)	0.000304858	1.635134324 Hartree
39	RY(6)C1 s(37.84%)p0.26(9.86%)d1.38(52.29%)	0.000242490	1.944075620 Hartree
40	RY(7)C1 s(4.71%)p4.82(22.69%)d15.42(72.60%)	0.000085806	1.907089578 Hartree
41	RY(8)C1 s(7.39%)p3.13(23.14%)d9.41(69.47%)	0.000052789	1.683639825 Hartree
42	RY(9)C1 s(91.15%)p0.04(3.31%)d0.06(5.54%)	0.000006592	3.870586312 Hartree
43	RY(10)C1 s(2.63%)p2.32(6.10%)d34.66(91.27%)	0.000000629	2.050211968 Hartree
44	RY(1)O2 s(2.09%)p45.11(94.35%)d1.70(3.56%)	0.002646307	1.097838931 Hartree
45	RY(2)O2 s(20.58%)p3.16(65.12%)d0.69(14.30%)	0.001578218	1.136454661 Hartree
46	RY(3)O2 s(0.00%)p1.00(65.94%)d0.52(34.06%)	0.000253878	2.012866059 Hartree
47	RY(4)O2 s(75.75%)p0.22(16.43%)d0.10(7.82%)	0.000240410	1.883709746 Hartree
48	RY(5)O2 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000087990	2.057592831 Hartree
49	RY(6)O2 s(20.50%)p0.59(12.18%)d3.28(67.32%)	0.000044893	2.473177699 Hartree
50	RY(7)O2 s(0.00%)p1.00(34.04%)d1.94(65.96%)	0.000003955	1.905791161 Hartree
51	RY(8)O2 s(8.49%)p0.38(3.25%)d10.39(88.25%)	0.000004354	2.068950344 Hartree
52	RY(9)O2 s(25.94%)p0.11(2.82%)d2.75(71.23%)	0.000000035	2.410442686 Hartree
53	RY(10)O2 s(46.67%)p0.13(6.13%)d1.01(47.21%)	0.000000531	2.827222725 Hartree
54	RY(1)C3 s(4.21%)p20.14(84.86%)d2.59(10.93%)	0.003381436	0.783056268 Hartree
55	RY(2)C3 s(7.54%)p9.55(71.98%)d2.72(20.48%)	0.002888112	1.287074366 Hartree
56	RY(3)C3 s(6.94%)p1.59(11.06%)d11.81(81.99%)	0.001597463	1.813805529 Hartree
57	RY(4)C3 s(3.57%)p15.04(53.66%)d11.98(42.77%)	0.000965324	1.266106650 Hartree
58	RY(5)C3 s(34.03%)p0.41(13.79%)d1.53(52.18%)	0.000304858	1.635134325 Hartree
59	RY(6)C3 s(37.84%)p0.26(9.86%)d1.38(52.29%)	0.000242490	1.944075620 Hartree
60	RY(7)C3 s(4.71%)p4.82(22.69%)d15.42(72.60%)	0.000085806	1.907089578 Hartree
61	RY(8)C3 s(7.39%)p3.13(23.14%)d9.41(69.47%)	0.000052789	1.683639825 Hartree
62	RY(9)C3 s(91.15%)p0.04(3.31%)d0.06(5.54%)	0.000006592	3.870586313 Hartree
63	RY(10)C3 s(2.63%)p2.32(6.10%)d34.66(91.27%)	0.000000629	2.050211967 Hartree
64	RY(1)C4 s(0.31%)p99.99(93.91%)d18.69(5.78%)	0.003387955	1.019157341 Hartree
65	RY(2)C4 s(1.19%)p65.25(77.95%)d17.46(20.86%)	0.001295982	0.874817482 Hartree
66	RY(3)C4 s(31.75%)p1.87(59.35%)d0.28(8.90%)	0.000560880	1.023396516 Hartree
67	RY(4)C4 s(1.05%)p2.30(2.41%)d92.21(96.54%)	0.000246795	1.864548955 Hartree
68	RY(5)C4 s(61.48%)p0.47(28.74%)d0.16(9.78%)	0.000194903	1.567737675 Hartree
69	RY(6)C4 s(0.06%)p99.99(12.38%)d99.99(87.55%)	0.000115028	1.950959614 Hartree
70	RY(7)C4 s(3.25%)p2.95(9.56%)d26.87(87.20%)	0.000047282	2.032903751 Hartree
71	RY(8)C4 s(10.38%)p1.22(12.71%)d7.41(76.91%)	0.000010400	2.152654946 Hartree
72	RY(9)C4 s(42.39%)p0.06(2.40%)d1.30(55.21%)	0.000005812	2.747338985 Hartree
73	RY(10)C4 s(48.18%)p0.02(0.83%)d1.06(50.99%)	0.000001289	2.972531966 Hartree
74	RY(1)C5 s(0.31%)p99.99(93.91%)d18.69(5.78%)	0.003387955	1.019157341 Hartree
75	RY(2)C5 s(1.19%)p65.25(77.95%)d17.46(20.86%)	0.001295982	0.874817482 Hartree
76	RY(3)C5 s(31.75%)p1.87(59.35%)d0.28(8.90%)	0.000560880	1.023396516 Hartree
77	RY(4)C5 s(1.05%)p2.30(2.41%)d92.21(96.54%)	0.000246795	1.864548955 Hartree
78	RY(5)C5 s(61.48%)p0.47(28.74%)d0.16(9.78%)	0.000194903	1.567737675 Hartree
79	RY(6)C5 s(0.06%)p99.99(12.38%)d99.99(87.55%)	0.000115028	1.950959614 Hartree
80	RY(7)C5 s(3.25%)p2.95(9.56%)d26.87(87.20%)	0.000047282	2.032903751 Hartree
81	RY(8)C5 s(10.38%)p1.22(12.71%)d7.41(76.91%)	0.000010400	2.152654946 Hartree
82	RY(9)C5 s(42.39%)p0.06(2.40%)d1.30(55.21%)	0.000005812	2.747338986 Hartree
83	RY(10)C5 s(48.18%)p0.02(0.83%)d1.06(50.99%)	0.000001289	2.972531965 Hartree
84	RY(1)H6 s(100.00%)	0.001202626	0.638244237 Hartree
85	RY(1)H7 s(100.00%)	0.001235713	0.646373308 Hartree
86	RY(1)H8 s(100.00%)	0.001202626	0.638244237 Hartree
87	RY(1)H9 s(100.00%)	0.001235713	0.646373308 Hartree
88	RY(1)H10 s(100.00%)	0.002677753	0.650446962 Hartree
89	RY(1)H11 s(100.00%)	0.000856652	0.613563055 Hartree
90	RY(1)H12 s(100.00%)	0.002677753	0.650446962 Hartree
91	RY(1)H13 s(100.00%)	0.000856652	0.613563055 Hartree

Display Range		- / 91
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	21	1.999994202	-10.224121304 Hartree
2	CR(1)O2	22	1.999998149	-19.137842881 Hartree
3	CR(1)C3	23	1.999994202	-10.224121304 Hartree
4	CR(1)C4	24	1.999994322	-10.184390629 Hartree
5	CR(1)C5	25	1.999994322	-10.184390629 Hartree
6	LP(1)O2	26	1.970531944	-0.480747338 Hartree
7	LP(2)O2	27	1.916181387	-0.271002290 Hartree
8	BD(1)C1-O2	28, 29	1.990677091	-0.686528025 Hartree
9	BD(1)C1-C5	30, 31	1.991565933	-0.513282427 Hartree
10	BD(1)C1-H12	32, 33	1.990897703	-0.473371091 Hartree
11	BD(1)C1-H13	34, 35	1.986534972	-0.478613836 Hartree
12	BD(1)O2-C3	36, 37	1.990677091	-0.686528025 Hartree
13	BD(1)C3-C4	38, 39	1.991565933	-0.513282427 Hartree
14	BD(1)C3-H10	40, 41	1.990897703	-0.473371091 Hartree
15	BD(1)C3-H11	42, 43	1.986534972	-0.478613836 Hartree
16	BD(1)C4-C5	44, 45	1.979668227	-0.496475968 Hartree
17	BD(1)C4-H8	46, 47	1.985938552	-0.466589096 Hartree
18	BD(1)C4-H9	48, 49	1.986886418	-0.463066357 Hartree
19	BD(1)C5-H6	50, 51	1.985938552	-0.466589096 Hartree
20	BD(1)C5-H7	52, 53	1.986886418	-0.463066357 Hartree
21	BD*(1)C1-O2		0.018016272	0.317324368 Hartree
22	BD*(1)C1-C5		0.024827369	0.372721912 Hartree
23	BD*(1)C1-H12		0.029762018	0.446043796 Hartree
24	BD*(1)C1-H13		0.013771409	0.477376508 Hartree
25	BD*(1)O2-C3		0.018016272	0.317324368 Hartree
26	BD*(1)C3-C4		0.024827369	0.372721912 Hartree
27	BD*(1)C3-H10		0.029762018	0.446043796 Hartree
28	BD*(1)C3-H11		0.013771409	0.477376508 Hartree
29	BD*(1)C4-C5		0.009872387	0.368230667 Hartree
30	BD*(1)C4-H8		0.009248253	0.466033638 Hartree
31	BD*(1)C4-H9		0.009964586	0.467828983 Hartree
32	BD*(1)C5-H6		0.009248253	0.466033638 Hartree
33	BD*(1)C5-H7		0.009964586	0.467828983 Hartree
34	RY(1)C1	54	0.003381436	0.783056268 Hartree
35	RY(2)C1	55	0.002888112	1.287074366 Hartree
36	RY(3)C1	56	0.001597463	1.813805529 Hartree
37	RY(4)C1	57	0.000965324	1.266106650 Hartree
38	RY(5)C1	58	0.000304858	1.635134324 Hartree
39	RY(6)C1	59	0.000242490	1.944075620 Hartree
40	RY(7)C1	60	0.000085806	1.907089578 Hartree
41	RY(8)C1	61	0.000052789	1.683639825 Hartree
42	RY(9)C1	62	0.000006592	3.870586312 Hartree
43	RY(10)C1	63	0.000000629	2.050211968 Hartree
44	RY(1)O2	64	0.002646307	1.097838931 Hartree
45	RY(2)O2	65	0.001578218	1.136454661 Hartree
46	RY(3)O2	66	0.000253878	2.012866059 Hartree
47	RY(4)O2	67	0.000240410	1.883709746 Hartree
48	RY(5)O2	68	0.000087990	2.057592831 Hartree
49	RY(6)O2	69	0.000044893	2.473177699 Hartree
50	RY(7)O2	70	0.000003955	1.905791161 Hartree
51	RY(8)O2	71	0.000004354	2.068950344 Hartree
52	RY(9)O2	72	0.000000035	2.410442686 Hartree
53	RY(10)O2	73	0.000000531	2.827222725 Hartree
54	RY(1)C3	74	0.003381436	0.783056268 Hartree
55	RY(2)C3	75	0.002888112	1.287074366 Hartree
56	RY(3)C3	76	0.001597463	1.813805529 Hartree
57	RY(4)C3	77	0.000965324	1.266106650 Hartree
58	RY(5)C3	78	0.000304858	1.635134325 Hartree
59	RY(6)C3	79	0.000242490	1.944075620 Hartree
60	RY(7)C3	80	0.000085806	1.907089578 Hartree
61	RY(8)C3	81	0.000052789	1.683639825 Hartree
62	RY(9)C3	82	0.000006592	3.870586313 Hartree
63	RY(10)C3	83	0.000000629	2.050211967 Hartree
64	RY(1)C4	84	0.003387955	1.019157341 Hartree
65	RY(2)C4	85	0.001295982	0.874817482 Hartree
66	RY(3)C4	86	0.000560880	1.023396516 Hartree
67	RY(4)C4	87	0.000246795	1.864548955 Hartree
68	RY(5)C4	88	0.000194903	1.567737675 Hartree
69	RY(6)C4	89	0.000115028	1.950959614 Hartree
70	RY(7)C4	90	0.000047282	2.032903751 Hartree
71	RY(8)C4	91	0.000010400	2.152654946 Hartree
72	RY(9)C4	92	0.000005812	2.747338985 Hartree
73	RY(10)C4	93	0.000001289	2.972531966 Hartree
74	RY(1)C5	94	0.003387955	1.019157341 Hartree
75	RY(2)C5	95	0.001295982	0.874817482 Hartree
76	RY(3)C5	96	0.000560880	1.023396516 Hartree
77	RY(4)C5	97	0.000246795	1.864548955 Hartree
78	RY(5)C5	98	0.000194903	1.567737675 Hartree
79	RY(6)C5	99	0.000115028	1.950959614 Hartree
80	RY(7)C5	100	0.000047282	2.032903751 Hartree
81	RY(8)C5	101	0.000010400	2.152654946 Hartree
82	RY(9)C5	102	0.000005812	2.747338986 Hartree
83	RY(10)C5	103	0.000001289	2.972531965 Hartree
84	RY(1)H6	104	0.001202626	0.638244237 Hartree
85	RY(1)H7	105	0.001235713	0.646373308 Hartree
86	RY(1)H8	106	0.001202626	0.638244237 Hartree
87	RY(1)H9	107	0.001235713	0.646373308 Hartree
88	RY(1)H10	108	0.002677753	0.650446962 Hartree
89	RY(1)H11	109	0.000856652	0.613563055 Hartree
90	RY(1)H12	110	0.002677753	0.650446962 Hartree
91	RY(1)H13	111	0.000856652	0.613563055 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