WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C2H6OS
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-553.186935765 Hartree
Dipole Moment	3.9274 Debye
Server	batch (526767)
CPU time	25.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	6.7518757	0.22521833088
b	6.7164012	0.22403502893
c	4.0532892	0.13520317446

Display Range		- / 76
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-88.98512 Hartree
2	-	2	-19.09936 Hartree
3	-	2	-10.21397 Hartree
4	-	2	-10.21397 Hartree
5	-	2	-8.03218 Hartree
6	-	2	-5.99614 Hartree
7	-	2	-5.99545 Hartree
8	-	2	-5.98946 Hartree
9	-	2	-0.99681 Hartree
10	-	2	-0.78777 Hartree
11	-	2	-0.72024 Hartree
12	-	2	-0.60411 Hartree
13	-	2	-0.46555 Hartree
14	-	2	-0.45675 Hartree
15	-	2	-0.45500 Hartree
16	-	2	-0.42585 Hartree
17	-	2	-0.39718 Hartree
18	-	2	-0.39170 Hartree
19	-	2	-0.35043 Hartree
20	-	2	-0.26012 Hartree
21	-	2	-0.22241 Hartree
22	-	0	0.04268 Hartree
23	-	0	0.04849 Hartree
24	-	0	0.07938 Hartree
25	-	0	0.09665 Hartree
26	-	0	0.12075 Hartree
27	-	0	0.13786 Hartree
28	-	0	0.14707 Hartree
29	-	0	0.16198 Hartree
30	-	0	0.17717 Hartree
31	-	0	0.33732 Hartree
32	-	0	0.36079 Hartree
33	-	0	0.42673 Hartree
34	-	0	0.43311 Hartree
35	-	0	0.47028 Hartree
36	-	0	0.50923 Hartree
37	-	0	0.56105 Hartree
38	-	0	0.56793 Hartree
39	-	0	0.61891 Hartree
40	-	0	0.73914 Hartree
41	-	0	0.77487 Hartree
42	-	0	0.79703 Hartree
43	-	0	0.81921 Hartree
44	-	0	0.84405 Hartree
45	-	0	0.85035 Hartree
46	-	0	0.88578 Hartree
47	-	0	0.89011 Hartree
48	-	0	0.89581 Hartree
49	-	0	0.90581 Hartree
50	-	0	0.92846 Hartree
51	-	0	0.99368 Hartree
52	-	0	1.06980 Hartree
53	-	0	1.08671 Hartree
54	-	0	1.15383 Hartree
55	-	0	1.22758 Hartree
56	-	0	1.30895 Hartree
57	-	0	1.50116 Hartree
58	-	0	1.64641 Hartree
59	-	0	1.67246 Hartree
60	-	0	1.72576 Hartree
61	-	0	1.76156 Hartree
62	-	0	1.86608 Hartree
63	-	0	1.87690 Hartree
64	-	0	2.04803 Hartree
65	-	0	2.06749 Hartree
66	-	0	2.09644 Hartree
67	-	0	2.16802 Hartree
68	-	0	2.20068 Hartree
69	-	0	2.22424 Hartree
70	-	0	2.23861 Hartree
71	-	0	2.25691 Hartree
72	-	0	2.75747 Hartree
73	-	0	3.81192 Hartree
74	-	0	3.91439 Hartree
75	-	0	4.18695 Hartree
76	-	0	4.19992 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.90017
2	S	1.25206
3	C	-0.90017
4	H	0.25997
5	H	0.24471
6	H	0.24661
7	O	-0.95431
8	H	0.25997
9	H	0.24661
10	H	0.24471

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994600	-10.213934723 Hartree
2	C1 Val(2s)	1.222877880	-0.288111055 Hartree
3	C1 Ryd(3s)	0.001725850	1.189165047 Hartree
4	C1 Ryd(4s)	0.000016251	4.114383150 Hartree
5	C1 Val(2p)	1.270699146	-0.124441241 Hartree
6	C1 Ryd(3p)	0.001877789	0.620764807 Hartree
7	C1 Val(2p)	1.195774494	-0.138251244 Hartree
8	C1 Ryd(3p)	0.001295079	0.619575766 Hartree
9	C1 Val(2p)	1.198527027	-0.143134147 Hartree
10	C1 Ryd(3p)	0.002347798	0.655664831 Hartree
11	C1 Ryd(3d)	0.001479315	2.126045678 Hartree
12	C1 Ryd(3d)	0.000202696	1.674678505 Hartree
13	C1 Ryd(3d)	0.001622669	2.060950276 Hartree
14	C1 Ryd(3d)	0.000619105	1.801775183 Hartree
15	C1 Ryd(3d)	0.001109361	1.989799287 Hartree
16	S2 Cor(1s)	1.999999896	-88.251526971 Hartree
17	S2 Cor(2s)	1.999989367	-8.765175950 Hartree
18	S2 Val(3s)	1.523112488	-0.509774734 Hartree
19	S2 Ryd(4s)	0.020068356	0.691669590 Hartree
20	S2 Ryd(5s)	0.000012396	3.943358131 Hartree
21	S2 Cor(2p)	1.999983754	-5.991655201 Hartree
22	S2 Val(3p)	1.114751348	-0.160705337 Hartree
23	S2 Ryd(4p)	0.011067743	0.430214172 Hartree
24	S2 Cor(2p)	1.999986846	-5.993997096 Hartree
25	S2 Val(3p)	1.060190565	-0.170769858 Hartree
26	S2 Ryd(4p)	0.005137634	0.391695572 Hartree
27	S2 Cor(2p)	1.999988076	-5.995346979 Hartree
28	S2 Val(3p)	0.933508214	-0.167757857 Hartree
29	S2 Ryd(4p)	0.007727761	0.382656025 Hartree
30	S2 Ryd(3d)	0.010365010	0.962304726 Hartree
31	S2 Ryd(3d)	0.012554344	0.868124559 Hartree
32	S2 Ryd(3d)	0.022651431	0.981043476 Hartree
33	S2 Ryd(3d)	0.021566996	0.948424503 Hartree
34	S2 Ryd(3d)	0.005279545	0.900926878 Hartree
35	C3 Cor(1s)	1.999994600	-10.213934723 Hartree
36	C3 Val(2s)	1.222877880	-0.288111055 Hartree
37	C3 Ryd(3s)	0.001725850	1.189165047 Hartree
38	C3 Ryd(4s)	0.000016251	4.114383150 Hartree
39	C3 Val(2p)	1.270699146	-0.124441241 Hartree
40	C3 Ryd(3p)	0.001877789	0.620764807 Hartree
41	C3 Val(2p)	1.195774494	-0.138251244 Hartree
42	C3 Ryd(3p)	0.001295079	0.619575766 Hartree
43	C3 Val(2p)	1.198527027	-0.143134147 Hartree
44	C3 Ryd(3p)	0.002347798	0.655664831 Hartree
45	C3 Ryd(3d)	0.001479315	2.126045678 Hartree
46	C3 Ryd(3d)	0.000202696	1.674678505 Hartree
47	C3 Ryd(3d)	0.001622669	2.060950276 Hartree
48	C3 Ryd(3d)	0.000619105	1.801775183 Hartree
49	C3 Ryd(3d)	0.001109361	1.989799287 Hartree
50	H4 Val(1s)	0.739117875	0.089805792 Hartree
51	H4 Ryd(2s)	0.000912143	0.625433755 Hartree
52	H5 Val(1s)	0.753923693	0.068901549 Hartree
53	H5 Ryd(2s)	0.001361359	0.629457841 Hartree
54	H6 Val(1s)	0.750104412	0.080199934 Hartree
55	H6 Ryd(2s)	0.003283161	0.642192892 Hartree
56	O7 Cor(1s)	1.999997945	-19.099323010 Hartree
57	O7 Val(2s)	1.846704230	-0.747819443 Hartree
58	O7 Ryd(3s)	0.001624718	1.721139738 Hartree
59	O7 Ryd(4s)	0.000109100	3.447820612 Hartree
60	O7 Val(2p)	1.516788634	-0.252860575 Hartree
61	O7 Ryd(3p)	0.000762872	1.142885135 Hartree
62	O7 Val(2p)	1.778159237	-0.244753158 Hartree
63	O7 Ryd(3p)	0.001808214	1.141428202 Hartree
64	O7 Val(2p)	1.790470958	-0.239497582 Hartree
65	O7 Ryd(3p)	0.000992475	1.064721387 Hartree
66	O7 Ryd(3d)	0.005219978	2.166644076 Hartree
67	O7 Ryd(3d)	0.004061991	1.932590880 Hartree
68	O7 Ryd(3d)	0.000998434	1.884054968 Hartree
69	O7 Ryd(3d)	0.004954874	2.068783530 Hartree
70	O7 Ryd(3d)	0.001661164	1.989013489 Hartree
71	H8 Val(1s)	0.739117875	0.089805792 Hartree
72	H8 Ryd(2s)	0.000912143	0.625433755 Hartree
73	H9 Val(1s)	0.750104412	0.080199934 Hartree
74	H9 Ryd(2s)	0.003283161	0.642192892 Hartree
75	H10 Val(1s)	0.753923693	0.068901549 Hartree
76	H10 Ryd(2s)	0.001361359	0.629457841 Hartree

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994600	-10.213934723 Hartree
2	CR(1)S2 s(100.00%)	1.999999896	-88.251526971 Hartree
3	CR(2)S2 s(100.00%)	1.999989367	-8.765175950 Hartree
4	CR(3)S2 s(0.00%)p1.00(100.00%)	1.999983754	-5.991655201 Hartree
5	CR(4)S2 s(0.00%)p1.00(100.00%)	1.999986846	-5.993997096 Hartree
6	CR(5)S2 s(0.00%)p1.00(100.00%)	1.999988076	-5.995346979 Hartree
7	CR(1)C3 s(100.00%)	1.999994600	-10.213934723 Hartree
8	CR(1)O7 s(100.00%)	1.999997945	-19.099323010 Hartree
9	LP(1)S2 s(53.86%)p0.86(46.12%)d0.00(0.03%)	1.976768149	-0.457862357 Hartree
10	LP(1)O7 s(78.15%)p0.28(21.84%)d0.00(0.01%)	1.994779702	-0.630186603 Hartree
11	LP(2)O7 s(1.43%)p68.85(98.31%)d0.18(0.26%)	1.878513147	-0.249726626 Hartree
12	LP(3)O7 s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.795557940	-0.241418249 Hartree
13	BD(1)C1(S2) 1s(21.47%)p3.65(78.44%)d0.00(0.10%)	1.133573015	-0.213932888 Hartree
14	BD(1)S2(C1) 2s(14.45%)p5.84(84.46%)d0.07(1.08%)	0.978470494	-0.185360473 Hartree
15	BD(1)C1(H8) 1s(25.82%)p2.87(74.10%)d0.00(0.09%)	1.258425294	-0.152672289 Hartree
16	BD(1)H8(C1) 8s(100.00%)	0.739116633	0.090570985 Hartree
17	BD(1)C1(H9) 1s(26.40%)p2.78(73.52%)d0.00(0.08%)	1.258048565	-0.155251031 Hartree
18	BD(1)H9(C1) 9s(100.00%)	0.750074792	0.083881963 Hartree
19	BD(1)C1(H10) 1s(26.28%)p2.80(73.63%)d0.00(0.09%)	1.244162425	-0.156228983 Hartree
20	BD(1)H10(C1) 10s(100.00%)	0.753919223	0.070324162 Hartree
21	BD(1)S2(C3) 2s(14.45%)p5.84(84.46%)d0.07(1.08%)	0.978470494	-0.185360473 Hartree
22	BD(1)C3(S2) 3s(21.47%)p3.65(78.44%)d0.00(0.10%)	1.133573015	-0.213932888 Hartree
23	BD(1)S2(O7) 2s(18.29%)p4.41(80.67%)d0.06(1.04%)	0.729966048	-0.092658998 Hartree
24	BD(1)O7(S2) 7s(20.46%)p3.86(79.03%)d0.02(0.51%)	1.281992110	-0.364910506 Hartree
25	BD(1)C3(H4) 3s(25.82%)p2.87(74.10%)d0.00(0.09%)	1.258425294	-0.152672289 Hartree
26	BD(1)H4(C3) 4s(100.00%)	0.739116633	0.090570985 Hartree
27	BD(1)C3(H5) 3s(26.28%)p2.80(73.63%)d0.00(0.09%)	1.244162425	-0.156228983 Hartree
28	BD(1)H5(C3) 5s(100.00%)	0.753919223	0.070324162 Hartree
29	BD(1)C3(H6) 3s(26.40%)p2.78(73.52%)d0.00(0.08%)	1.258048565	-0.155251031 Hartree
30	BD(1)H6(C3) 6s(100.00%)	0.750074792	0.083881963 Hartree
31	RY(1)C1 s(28.15%)p2.40(67.55%)d0.15(4.30%)	0.003087046	0.894289323 Hartree
32	RY(2)C1 s(18.79%)p3.71(69.66%)d0.61(11.54%)	0.001794640	0.938821077 Hartree
33	RY(3)C1 s(2.18%)p40.15(87.62%)d4.67(10.20%)	0.000733184	0.796094428 Hartree
34	RY(4)C1 s(1.37%)p5.39(7.40%)d66.47(91.23%)	0.000213086	1.846184992 Hartree
35	RY(5)C1 s(35.95%)p0.39(14.00%)d1.39(50.06%)	0.000087566	1.598834383 Hartree
36	RY(6)C1 s(8.73%)p4.66(40.70%)d5.79(50.57%)	0.000036869	1.245385182 Hartree
37	RY(7)C1 s(13.24%)p0.40(5.34%)d6.15(81.42%)	0.000008705	2.104234308 Hartree
38	RY(8)C1 s(1.34%)p1.41(1.89%)d72.26(96.77%)	0.000003511	1.838806208 Hartree
39	RY(9)C1 s(14.10%)p0.19(2.67%)d5.90(83.23%)	0.000000486	2.225994027 Hartree
40	RY(10)C1 s(76.18%)p0.05(3.49%)d0.27(20.33%)	0.000000068	3.348306106 Hartree
41	RY(1)S2 s(0.00%)p1.00(19.70%)d4.07(80.30%)	0.037327675	0.778245245 Hartree
42	RY(2)S2 s(19.44%)p0.70(13.67%)d3.44(66.89%)	0.035047619	0.677027021 Hartree
43	RY(3)S2 s(1.31%)p22.39(29.26%)d53.15(69.44%)	0.004007733	0.809439284 Hartree
44	RY(4)S2 s(27.41%)p0.61(16.75%)d2.04(55.84%)	0.003911801	0.686426709 Hartree
45	RY(5)S2 s(24.63%)p1.80(44.26%)d1.26(31.11%)	0.002257602	0.674479475 Hartree
46	RY(6)S2 s(0.00%)p1.00(1.09%)d91.06(98.91%)	0.000958523	0.876050528 Hartree
47	RY(7)S2 s(0.00%)p1.00(80.77%)d0.24(19.23%)	0.000527248	0.547411362 Hartree
48	RY(8)S2 s(21.26%)p2.71(57.67%)d0.99(21.07%)	0.000277572	0.755371315 Hartree
49	RY(9)S2 s(8.35%)p4.67(38.99%)d6.31(52.66%)	0.000002840	0.778592426 Hartree
50	RY(10)S2 s(96.56%)p0.02(2.12%)d0.01(1.32%)	0.000000034	3.829608781 Hartree
51	RY(1)C3 s(28.15%)p2.40(67.55%)d0.15(4.30%)	0.003087046	0.894289323 Hartree
52	RY(2)C3 s(18.79%)p3.71(69.66%)d0.61(11.54%)	0.001794640	0.938821077 Hartree
53	RY(3)C3 s(2.18%)p40.15(87.62%)d4.67(10.20%)	0.000733184	0.796094428 Hartree
54	RY(4)C3 s(1.37%)p5.39(7.40%)d66.47(91.23%)	0.000213086	1.846184992 Hartree
55	RY(5)C3 s(35.95%)p0.39(14.00%)d1.39(50.06%)	0.000087566	1.598834383 Hartree
56	RY(6)C3 s(8.73%)p4.66(40.70%)d5.79(50.57%)	0.000036869	1.245385182 Hartree
57	RY(7)C3 s(13.24%)p0.40(5.34%)d6.15(81.42%)	0.000008705	2.104234308 Hartree
58	RY(8)C3 s(1.34%)p1.41(1.89%)d72.26(96.77%)	0.000003511	1.838806208 Hartree
59	RY(9)C3 s(14.10%)p0.19(2.67%)d5.90(83.23%)	0.000000486	2.225994018 Hartree
60	RY(10)C3 s(76.18%)p0.05(3.49%)d0.27(20.33%)	0.000000068	3.348306115 Hartree
61	RY(1)H4 s(100.00%)	0.000913384	0.624668561 Hartree
62	RY(1)H5 s(100.00%)	0.001365829	0.628035228 Hartree
63	RY(1)H6 s(100.00%)	0.003312781	0.638510863 Hartree
64	RY(1)O7 s(18.54%)p4.37(81.07%)d0.02(0.39%)	0.002251061	1.395911614 Hartree
65	RY(2)O7 s(0.00%)p1.00(99.10%)d0.01(0.90%)	0.000956551	1.062686106 Hartree
66	RY(3)O7 s(70.87%)p0.29(20.84%)d0.12(8.28%)	0.000194840	1.910907637 Hartree
67	RY(4)O7 s(9.23%)p1.13(10.41%)d8.71(80.36%)	0.000044458	1.964735064 Hartree
68	RY(5)O7 s(18.26%)p2.33(42.53%)d2.15(39.21%)	0.000010728	1.530021215 Hartree
69	RY(6)O7 s(0.00%)p1.00(0.71%)d99.99(99.29%)	0.000008103	1.955371267 Hartree
70	RY(7)O7 s(9.33%)p3.63(33.87%)d6.09(56.80%)	0.000006015	1.768845833 Hartree
71	RY(8)O7 s(65.37%)p0.13(8.29%)d0.40(26.34%)	0.000000345	2.965969812 Hartree
72	RY(9)O7 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000001265	1.865230530 Hartree
73	RY(10)O7 s(8.37%)p0.45(3.80%)d10.50(87.83%)	0.000000615	2.140714166 Hartree
74	RY(1)H8 s(100.00%)	0.000913384	0.624668561 Hartree
75	RY(1)H9 s(100.00%)	0.003312781	0.638510863 Hartree
76	RY(1)H10 s(100.00%)	0.001365829	0.628035228 Hartree

Display Range		- / 76
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	187	1.999994600	-10.213934723 Hartree
2	CR(1)S2	188	1.999999896	-88.251526971 Hartree
3	CR(2)S2	189	1.999989367	-8.765175950 Hartree
4	CR(3)S2	190	1.999983754	-5.991655201 Hartree
5	CR(4)S2	191	1.999986846	-5.993997096 Hartree
6	CR(5)S2	192	1.999988076	-5.995346979 Hartree
7	CR(1)C3	193	1.999994600	-10.213934723 Hartree
8	CR(1)O7	194	1.999997945	-19.099323010 Hartree
9	LP(1)S2	195	1.976768149	-0.457862357 Hartree
10	LP(1)O7	196	1.994779702	-0.630186603 Hartree
11	LP(2)O7	197	1.878513147	-0.249726626 Hartree
12	LP(3)O7	198	1.795557940	-0.241418249 Hartree
13	BD(1)C1-S2	199, 200	1.985785532	-0.534369938 Hartree
14	BD(1)C1-H8	201, 202	1.991632435	-0.504528569 Hartree
15	BD(1)C1-H9	203, 204	1.994967360	-0.505484282 Hartree
16	BD(1)C1-H10	205, 206	1.989699321	-0.511712291 Hartree
17	BD(1)S2-C3	207, 208	1.985785532	-0.534369938 Hartree
18	BD(1)S2-O7	209, 210	1.988759497	-0.728861730 Hartree
19	BD(1)C3-H4	211, 212	1.991632435	-0.504528569 Hartree
20	BD(1)C3-H5	213, 214	1.989699321	-0.511712291 Hartree
21	BD(1)C3-H6	215, 216	1.994967360	-0.505484282 Hartree
22	BD*(1)C1-S2		0.126257977	0.135076577 Hartree
23	BD*(1)C1-H8		0.005909493	0.442427266 Hartree
24	BD*(1)C1-H9		0.013155997	0.434115213 Hartree
25	BD*(1)C1-H10		0.008382327	0.425807470 Hartree
26	BD*(1)S2-C3		0.126257977	0.135076577 Hartree
27	BD*(1)S2-O7		0.023198660	0.271292226 Hartree
28	BD*(1)C3-H4		0.005909493	0.442427266 Hartree
29	BD*(1)C3-H5		0.008382327	0.425807470 Hartree
30	BD*(1)C3-H6		0.013155997	0.434115213 Hartree
31	RY(1)C1	217	0.003087046	0.894289323 Hartree
32	RY(2)C1	218	0.001794640	0.938821077 Hartree
33	RY(3)C1	219	0.000733184	0.796094428 Hartree
34	RY(4)C1	220	0.000213086	1.846184992 Hartree
35	RY(5)C1	221	0.000087566	1.598834383 Hartree
36	RY(6)C1	222	0.000036869	1.245385182 Hartree
37	RY(7)C1	223	0.000008705	2.104234308 Hartree
38	RY(8)C1	224	0.000003511	1.838806208 Hartree
39	RY(9)C1	225	0.000000486	2.225994027 Hartree
40	RY(10)C1	226	0.000000068	3.348306106 Hartree
41	RY(1)S2	227	0.037327675	0.778245245 Hartree
42	RY(2)S2	228	0.035047619	0.677027021 Hartree
43	RY(3)S2	229	0.004007733	0.809439284 Hartree
44	RY(4)S2	230	0.003911801	0.686426709 Hartree
45	RY(5)S2	231	0.002257602	0.674479475 Hartree
46	RY(6)S2	232	0.000958523	0.876050528 Hartree
47	RY(7)S2	233	0.000527248	0.547411362 Hartree
48	RY(8)S2	234	0.000277572	0.755371315 Hartree
49	RY(9)S2	235	0.000002840	0.778592426 Hartree
50	RY(10)S2	236	0.000000034	3.829608781 Hartree
51	RY(1)C3	237	0.003087046	0.894289323 Hartree
52	RY(2)C3	238	0.001794640	0.938821077 Hartree
53	RY(3)C3	239	0.000733184	0.796094428 Hartree
54	RY(4)C3	240	0.000213086	1.846184992 Hartree
55	RY(5)C3	241	0.000087566	1.598834383 Hartree
56	RY(6)C3	242	0.000036869	1.245385182 Hartree
57	RY(7)C3	243	0.000008705	2.104234308 Hartree
58	RY(8)C3	244	0.000003511	1.838806208 Hartree
59	RY(9)C3	245	0.000000486	2.225994018 Hartree
60	RY(10)C3	246	0.000000068	3.348306115 Hartree
61	RY(1)H4	247	0.000913384	0.624668561 Hartree
62	RY(1)H5	248	0.001365829	0.628035228 Hartree
63	RY(1)H6	249	0.003312781	0.638510863 Hartree
64	RY(1)O7	250	0.002251061	1.395911614 Hartree
65	RY(2)O7	251	0.000956551	1.062686106 Hartree
66	RY(3)O7	252	0.000194840	1.910907637 Hartree
67	RY(4)O7	253	0.000044458	1.964735064 Hartree
68	RY(5)O7	254	0.000010728	1.530021215 Hartree
69	RY(6)O7	255	0.000008103	1.955371267 Hartree
70	RY(7)O7	256	0.000006015	1.768845833 Hartree
71	RY(8)O7	257	0.000000345	2.965969812 Hartree
72	RY(9)O7	258	0.000001265	1.865230530 Hartree
73	RY(10)O7	259	0.000000615	2.140714166 Hartree
74	RY(1)H8	260	0.000913384	0.624668561 Hartree
75	RY(1)H9	261	0.003312781	0.638510863 Hartree
76	RY(1)H10	262	0.001365829	0.628035228 Hartree

LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS.