WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H4S
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-553.002627973 Hartree
Dipole Moment	0.6316 Debye
Server	batch (285181)
CPU time	24.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	7.9700494	0.26585223168
b	5.3528525	0.17855194009
c	3.2021927	0.10681365106

Atom	Symbol	Charge
1	C	-0.345726
2	C	-0.095851
3	C	-0.095851
4	C	-0.345726
5	S	0.254351
6	H	0.173585
7	H	0.140817
8	H	0.140817
9	H	0.173585

Display Range		- / 87
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-88.90515 Hartree
2	A1	2	-10.21155 Hartree
3	B2	2	-10.21155 Hartree
4	A1	2	-10.19134 Hartree
5	B2	2	-10.19091 Hartree
6	A1	2	-7.96650 Hartree
7	B2	2	-5.93047 Hartree
8	A1	2	-5.92679 Hartree
9	B1	2	-5.92366 Hartree
10	A1	2	-0.87299 Hartree
11	A1	2	-0.72944 Hartree
12	B2	2	-0.72002 Hartree
13	A1	2	-0.56171 Hartree
14	B2	2	-0.54963 Hartree
15	A1	2	-0.51137 Hartree
16	B2	2	-0.41175 Hartree
17	A1	2	-0.38984 Hartree
18	B2	2	-0.38421 Hartree
19	B1	2	-0.37319 Hartree
20	A1	2	-0.34079 Hartree
21	B1	2	-0.24816 Hartree
22	A2	2	-0.23281 Hartree
23	B1	0	-0.00754 Hartree
24	B2	0	0.03546 Hartree
25	A2	0	0.07139 Hartree
26	A1	0	0.10183 Hartree
27	A1	0	0.10663 Hartree
28	B2	0	0.15300 Hartree
29	B2	0	0.17494 Hartree
30	A1	0	0.17788 Hartree
31	A1	0	0.24799 Hartree
32	B2	0	0.29933 Hartree
33	A1	0	0.30792 Hartree
34	B1	0	0.37168 Hartree
35	A1	0	0.39306 Hartree
36	B2	0	0.41861 Hartree
37	B2	0	0.44964 Hartree
38	A1	0	0.47837 Hartree
39	A1	0	0.53403 Hartree
40	B1	0	0.55043 Hartree
41	A2	0	0.57731 Hartree
42	B2	0	0.59259 Hartree
43	A1	0	0.61707 Hartree
44	B1	0	0.64592 Hartree
45	A2	0	0.65326 Hartree
46	B1	0	0.79227 Hartree
47	B2	0	0.79300 Hartree
48	A1	0	0.80360 Hartree
49	A2	0	0.80792 Hartree
50	B2	0	0.83392 Hartree
51	A1	0	0.85153 Hartree
52	B2	0	0.85667 Hartree
53	A1	0	0.91316 Hartree
54	B2	0	0.92275 Hartree
55	A1	0	0.98816 Hartree
56	B2	0	1.00941 Hartree
57	A1	0	1.05498 Hartree
58	A1	0	1.08621 Hartree
59	B2	0	1.11761 Hartree
60	B2	0	1.16196 Hartree
61	A1	0	1.31991 Hartree
62	B1	0	1.36406 Hartree
63	B1	0	1.42533 Hartree
64	B2	0	1.46745 Hartree
65	A2	0	1.50134 Hartree
66	A2	0	1.72980 Hartree
67	A1	0	1.81557 Hartree
68	B1	0	1.85111 Hartree
69	A1	0	1.88173 Hartree
70	A1	0	1.95060 Hartree
71	B2	0	2.01545 Hartree
72	B2	0	2.17964 Hartree
73	B2	0	2.22103 Hartree
74	A1	0	2.24880 Hartree
75	B1	0	2.25497 Hartree
76	A2	0	2.26318 Hartree
77	A2	0	2.46092 Hartree
78	A1	0	2.47439 Hartree
79	B2	0	2.60115 Hartree
80	A1	0	2.64428 Hartree
81	B2	0	2.87788 Hartree
82	B2	0	2.99005 Hartree
83	A1	0	3.94049 Hartree
84	B2	0	4.10451 Hartree
85	A1	0	4.11034 Hartree
86	A1	0	4.30961 Hartree
87	B2	0	4.43628 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.44332
2	C	-0.28174
3	C	-0.28174
4	C	-0.44332
5	S	0.43878
6	H	0.25820
7	H	0.24748
8	H	0.24748
9	H	0.25820

Display Range		- / 87
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999995655	-10.211509908 Hartree
2	C1 Val(2s)	1.057056456	-0.190863184 Hartree
3	C1 Ryd(3s)	0.001162436	0.967511990 Hartree
4	C1 Ryd(4s)	0.000063442	4.199999640 Hartree
5	C1 Val(2p)	1.133803935	-0.136844373 Hartree
6	C1 Ryd(3p)	0.001302992	0.605617544 Hartree
7	C1 Val(2p)	1.180108189	-0.084532994 Hartree
8	C1 Ryd(3p)	0.003801331	1.002992116 Hartree
9	C1 Val(2p)	1.056131254	-0.067185223 Hartree
10	C1 Ryd(3p)	0.004590403	0.633499848 Hartree
11	C1 Ryd(3d)	0.000624795	1.727692933 Hartree
12	C1 Ryd(3d)	0.000760198	1.869013797 Hartree
13	C1 Ryd(3d)	0.001733946	2.230080919 Hartree
14	C1 Ryd(3d)	0.001324718	2.076906438 Hartree
15	C1 Ryd(3d)	0.000864174	2.246422596 Hartree
16	C2 Cor(1s)	1.999996402	-10.191102450 Hartree
17	C2 Val(2s)	0.977448419	-0.100381395 Hartree
18	C2 Ryd(3s)	0.000832649	0.998681634 Hartree
19	C2 Ryd(4s)	0.000060264	4.201575043 Hartree
20	C2 Val(2p)	1.038813458	-0.102507669 Hartree
21	C2 Ryd(3p)	0.000895004	0.613010680 Hartree
22	C2 Val(2p)	1.087188431	-0.016219514 Hartree
23	C2 Ryd(3p)	0.004283323	0.786215219 Hartree
24	C2 Val(2p)	1.163915004	-0.034850317 Hartree
25	C2 Ryd(3p)	0.004577921	0.928513482 Hartree
26	C2 Ryd(3d)	0.000503281	1.879918985 Hartree
27	C2 Ryd(3d)	0.000567516	1.861383661 Hartree
28	C2 Ryd(3d)	0.001055387	2.321869169 Hartree
29	C2 Ryd(3d)	0.000720931	2.259159834 Hartree
30	C2 Ryd(3d)	0.000885613	2.341652241 Hartree
31	C3 Cor(1s)	1.999996402	-10.191102450 Hartree
32	C3 Val(2s)	0.977448419	-0.100381395 Hartree
33	C3 Ryd(3s)	0.000832649	0.998681634 Hartree
34	C3 Ryd(4s)	0.000060264	4.201575043 Hartree
35	C3 Val(2p)	1.038813458	-0.102507669 Hartree
36	C3 Ryd(3p)	0.000895004	0.613010680 Hartree
37	C3 Val(2p)	1.087188431	-0.016219514 Hartree
38	C3 Ryd(3p)	0.004283323	0.786215219 Hartree
39	C3 Val(2p)	1.163915004	-0.034850317 Hartree
40	C3 Ryd(3p)	0.004577921	0.928513482 Hartree
41	C3 Ryd(3d)	0.000503281	1.879918985 Hartree
42	C3 Ryd(3d)	0.000567516	1.861383661 Hartree
43	C3 Ryd(3d)	0.001055387	2.321869169 Hartree
44	C3 Ryd(3d)	0.000720931	2.259159834 Hartree
45	C3 Ryd(3d)	0.000885613	2.341652241 Hartree
46	C4 Cor(1s)	1.999995655	-10.211509908 Hartree
47	C4 Val(2s)	1.057056456	-0.190863184 Hartree
48	C4 Ryd(3s)	0.001162436	0.967511990 Hartree
49	C4 Ryd(4s)	0.000063442	4.199999640 Hartree
50	C4 Val(2p)	1.133803935	-0.136844373 Hartree
51	C4 Ryd(3p)	0.001302992	0.605617544 Hartree
52	C4 Val(2p)	1.180108189	-0.084532994 Hartree
53	C4 Ryd(3p)	0.003801331	1.002992116 Hartree
54	C4 Val(2p)	1.056131254	-0.067185223 Hartree
55	C4 Ryd(3p)	0.004590403	0.633499848 Hartree
56	C4 Ryd(3d)	0.000624795	1.727692933 Hartree
57	C4 Ryd(3d)	0.000760198	1.869013797 Hartree
58	C4 Ryd(3d)	0.001733946	2.230080919 Hartree
59	C4 Ryd(3d)	0.001324718	2.076906438 Hartree
60	C4 Ryd(3d)	0.000864174	2.246422596 Hartree
61	S5 Cor(1s)	1.999999944	-88.610403633 Hartree
62	S5 Cor(2s)	1.999993790	-8.260662480 Hartree
63	S5 Val(3s)	1.637382458	-0.512564015 Hartree
64	S5 Ryd(4s)	0.005763014	0.506259872 Hartree
65	S5 Ryd(5s)	0.000003263	3.957837468 Hartree
66	S5 Cor(2p)	1.999995299	-5.923605393 Hartree
67	S5 Val(3p)	1.632590431	-0.234805721 Hartree
68	S5 Ryd(4p)	0.004297392	0.387955565 Hartree
69	S5 Cor(2p)	1.999984063	-5.930360338 Hartree
70	S5 Val(3p)	0.902664495	-0.145896400 Hartree
71	S5 Ryd(4p)	0.005917626	0.404152663 Hartree
72	S5 Cor(2p)	1.999983347	-5.926780569 Hartree
73	S5 Val(3p)	1.345619896	-0.182348850 Hartree
74	S5 Ryd(4p)	0.001555291	0.340897808 Hartree
75	S5 Ryd(3d)	0.005606420	0.833193548 Hartree
76	S5 Ryd(3d)	0.002968103	0.838220381 Hartree
77	S5 Ryd(3d)	0.010514308	1.173077141 Hartree
78	S5 Ryd(3d)	0.003379307	0.965515098 Hartree
79	S5 Ryd(3d)	0.003002916	0.990071821 Hartree
80	H6 Val(1s)	0.741275679	0.116738062 Hartree
81	H6 Ryd(2s)	0.000524481	0.555589313 Hartree
82	H7 Val(1s)	0.751901393	0.112273472 Hartree
83	H7 Ryd(2s)	0.000620240	0.564805621 Hartree
84	H8 Val(1s)	0.751901393	0.112273472 Hartree
85	H8 Ryd(2s)	0.000620240	0.564805621 Hartree
86	H9 Val(1s)	0.741275679	0.116738062 Hartree
87	H9 Ryd(2s)	0.000524481	0.555589313 Hartree

Display Range		- / 87
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999995655	-10.211509908 Hartree
2	CR(1)C2 s(100.00%)	1.999996402	-10.191102450 Hartree
3	CR(1)C3 s(100.00%)	1.999996402	-10.191102450 Hartree
4	CR(1)C4 s(100.00%)	1.999995655	-10.211509908 Hartree
5	CR(1)S5 s(100.00%)	1.999999944	-88.610403633 Hartree
6	CR(2)S5 s(100.00%)	1.999993790	-8.260662480 Hartree
7	CR(3)S5 s(0.00%)p1.00(100.00%)	1.999995299	-5.923605393 Hartree
8	CR(4)S5 s(0.00%)p1.00(100.00%)	1.999984063	-5.930360338 Hartree
9	CR(5)S5 s(0.00%)p1.00(100.00%)	1.999983347	-5.926780569 Hartree
10	LP(1)S5 s(64.56%)p0.55(35.42%)d0.00(0.03%)	1.986481654	-0.491165621 Hartree
11	LP(2)S5 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.636741251	-0.236369793 Hartree
12	BD(1)C1(C2) 1s(40.12%)p1.49(59.81%)d0.00(0.07%)	1.003874964	-0.007368588 Hartree
13	BD(1)C2(C1) 2s(35.25%)p1.83(64.68%)d0.00(0.07%)	0.996305980	0.003213497 Hartree
14	BD(2)C1(C2) 1s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.134753515	-0.136811347 Hartree
15	BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.039493183	-0.102784844 Hartree
16	BD(1)C1(S5) 1s(25.73%)p2.88(74.10%)d0.01(0.17%)	1.038361906	-0.176368073 Hartree
17	BD(1)S5(C1) 5s(17.91%)p4.54(81.34%)d0.04(0.75%)	0.962246551	-0.149695073 Hartree
18	BD(1)C1(H9) 1s(33.97%)p1.94(65.96%)d0.00(0.07%)	1.258433805	-0.140442930 Hartree
19	BD(1)H9(C1) 9s(100.00%)	0.741271181	0.118127196 Hartree
20	BD(1)C2(C3) 2s(33.57%)p1.98(66.37%)d0.00(0.06%)	0.996205622	-0.014047500 Hartree
21	BD(1)C3(C2) 3s(33.57%)p1.98(66.37%)d0.00(0.06%)	0.996205622	-0.014047500 Hartree
22	BD(1)C2(H8) 2s(31.11%)p2.21(68.81%)d0.00(0.07%)	1.241524111	-0.121079761 Hartree
23	BD(1)H8(C2) 8s(100.00%)	0.751899609	0.113110602 Hartree
24	BD(1)C3(C4) 3s(35.25%)p1.83(64.68%)d0.00(0.07%)	0.996305980	0.003213497 Hartree
25	BD(1)C4(C3) 4s(40.12%)p1.49(59.81%)d0.00(0.07%)	1.003874964	-0.007368588 Hartree
26	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.039493183	-0.102784844 Hartree
27	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.134753515	-0.136811347 Hartree
28	BD(1)C3(H7) 3s(31.11%)p2.21(68.81%)d0.00(0.07%)	1.241524111	-0.121079761 Hartree
29	BD(1)H7(C3) 7s(100.00%)	0.751899609	0.113110602 Hartree
30	BD(1)C4(S5) 4s(25.73%)p2.88(74.10%)d0.01(0.17%)	1.038361906	-0.176368073 Hartree
31	BD(1)S5(C4) 5s(17.91%)p4.54(81.34%)d0.04(0.75%)	0.962246551	-0.149695073 Hartree
32	BD(1)C4(H6) 4s(33.97%)p1.94(65.96%)d0.00(0.07%)	1.258433805	-0.140442930 Hartree
33	BD(1)H6(C4) 6s(100.00%)	0.741271181	0.118127196 Hartree
34	RY(1)C1 s(10.99%)p6.76(74.28%)d1.34(14.73%)	0.003849449	1.228336621 Hartree
35	RY(2)C1 s(5.96%)p15.26(90.93%)d0.52(3.11%)	0.001615239	0.719871162 Hartree
36	RY(3)C1 s(0.00%)p1.00(46.98%)d1.13(53.02%)	0.001290868	1.259765975 Hartree
37	RY(4)C1 s(69.84%)p0.24(16.51%)d0.20(13.66%)	0.000646001	1.098708632 Hartree
38	RY(5)C1 s(0.00%)p1.00(38.21%)d1.62(61.79%)	0.000447536	1.292010633 Hartree
39	RY(6)C1 s(84.16%)p0.01(0.80%)d0.18(15.04%)	0.000035630	3.882445660 Hartree
40	RY(7)C1 s(1.63%)p3.57(5.80%)d56.95(92.57%)	0.000011561	1.975583852 Hartree
41	RY(8)C1 s(15.45%)p0.19(2.90%)d5.29(81.65%)	0.000006531	2.159618316 Hartree
42	RY(9)C1 s(12.16%)p0.73(8.91%)d6.49(78.93%)	0.000001262	2.274447491 Hartree
43	RY(10)C1 s(0.00%)p1.00(14.88%)d5.72(85.12%)	0.000000000	1.650514641 Hartree
44	RY(1)C2 s(5.11%)p16.90(86.37%)d1.67(8.52%)	0.004183718	1.234628884 Hartree
45	RY(2)C2 s(0.27%)p99.99(98.72%)d3.83(1.02%)	0.002334243	0.679795539 Hartree
46	RY(3)C2 s(0.00%)p1.00(49.66%)d1.01(50.34%)	0.000715434	1.268527583 Hartree
47	RY(4)C2 s(0.00%)p1.00(40.78%)d1.45(59.22%)	0.000570602	1.350253474 Hartree
48	RY(5)C2 s(70.87%)p0.14(10.10%)d0.27(19.03%)	0.000272890	1.208540172 Hartree
49	RY(6)C2 s(11.51%)p0.15(1.71%)d7.54(86.78%)	0.000091649	2.526037116 Hartree
50	RY(7)C2 s(61.93%)p0.00(0.26%)d0.61(37.82%)	0.000025079	2.951398131 Hartree
51	RY(8)C2 s(44.24%)p0.05(2.22%)d1.21(53.54%)	0.000023301	2.831388800 Hartree
52	RY(9)C2 s(6.15%)p0.12(0.76%)d15.14(93.10%)	0.000001348	2.386340518 Hartree
53	RY(10)C2 s(0.00%)p1.00(9.63%)d9.39(90.37%)	0.000000040	1.735809444 Hartree
54	RY(1)C3 s(5.11%)p16.90(86.37%)d1.67(8.52%)	0.004183718	1.234628884 Hartree
55	RY(2)C3 s(0.27%)p99.99(98.72%)d3.83(1.02%)	0.002334243	0.679795539 Hartree
56	RY(3)C3 s(0.00%)p1.00(49.66%)d1.01(50.34%)	0.000715434	1.268527583 Hartree
57	RY(4)C3 s(0.00%)p1.00(40.78%)d1.45(59.22%)	0.000570602	1.350253474 Hartree
58	RY(5)C3 s(70.87%)p0.14(10.10%)d0.27(19.03%)	0.000272890	1.208540172 Hartree
59	RY(6)C3 s(11.51%)p0.15(1.71%)d7.54(86.78%)	0.000091649	2.526037116 Hartree
60	RY(7)C3 s(61.93%)p0.00(0.26%)d0.61(37.82%)	0.000025079	2.951398120 Hartree
61	RY(8)C3 s(44.24%)p0.05(2.22%)d1.21(53.54%)	0.000023301	2.831388810 Hartree
62	RY(9)C3 s(6.15%)p0.12(0.76%)d15.14(93.10%)	0.000001348	2.386340518 Hartree
63	RY(10)C3 s(0.00%)p1.00(9.63%)d9.39(90.37%)	0.000000040	1.735809444 Hartree
64	RY(1)C4 s(10.99%)p6.76(74.28%)d1.34(14.73%)	0.003849449	1.228336621 Hartree
65	RY(2)C4 s(5.96%)p15.26(90.93%)d0.52(3.11%)	0.001615239	0.719871162 Hartree
66	RY(3)C4 s(0.00%)p1.00(46.98%)d1.13(53.02%)	0.001290868	1.259765975 Hartree
67	RY(4)C4 s(69.84%)p0.24(16.51%)d0.20(13.66%)	0.000646001	1.098708632 Hartree
68	RY(5)C4 s(0.00%)p1.00(38.21%)d1.62(61.79%)	0.000447536	1.292010633 Hartree
69	RY(6)C4 s(84.16%)p0.01(0.80%)d0.18(15.04%)	0.000035630	3.882445660 Hartree
70	RY(7)C4 s(1.63%)p3.57(5.80%)d56.95(92.57%)	0.000011561	1.975583853 Hartree
71	RY(8)C4 s(15.45%)p0.19(2.90%)d5.29(81.65%)	0.000006531	2.159618316 Hartree
72	RY(9)C4 s(12.16%)p0.73(8.91%)d6.49(78.93%)	0.000001262	2.274447491 Hartree
73	RY(10)C4 s(0.00%)p1.00(14.88%)d5.72(85.12%)	0.000000000	1.650514641 Hartree
74	RY(1)S5 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.005606420	0.833193548 Hartree
75	RY(2)S5 s(1.09%)p31.63(34.53%)d58.98(64.38%)	0.003127441	0.702591539 Hartree
76	RY(3)S5 s(0.00%)p1.00(53.38%)d0.87(46.62%)	0.003114042	0.531024718 Hartree
77	RY(4)S5 s(46.07%)p0.67(31.04%)d0.50(22.88%)	0.000717445	0.449467535 Hartree
78	RY(5)S5 s(0.00%)p1.00(3.32%)d29.08(96.68%)	0.000686522	1.113661622 Hartree
79	RY(6)S5 s(0.00%)p1.00(97.79%)d0.02(2.21%)	0.000278539	0.425130169 Hartree
80	RY(7)S5 s(22.44%)p0.04(0.93%)d3.42(76.63%)	0.000013410	1.298232201 Hartree
81	RY(8)S5 s(51.41%)p0.45(23.07%)d0.50(25.52%)	0.000004212	1.793903724 Hartree
82	RY(9)S5 s(78.61%)p0.14(11.21%)d0.13(10.18%)	0.000000250	2.504571581 Hartree
83	RY(10)S5 s(0.00%)p1.00(46.71%)d1.14(53.29%)	0.000000633	0.696715300 Hartree
84	RY(1)H6 s(100.00%)	0.000528980	0.554200180 Hartree
85	RY(1)H7 s(100.00%)	0.000622024	0.563968491 Hartree
86	RY(1)H8 s(100.00%)	0.000622024	0.563968491 Hartree
87	RY(1)H9 s(100.00%)	0.000528980	0.554200180 Hartree

Display Range		- / 87
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999995655	-10.211509908 Hartree
2	CR(1)C2	2	1.999996402	-10.191102450 Hartree
3	CR(1)C3	3	1.999996402	-10.191102450 Hartree
4	CR(1)C4	4	1.999995655	-10.211509908 Hartree
5	CR(1)S5	5	1.999999944	-88.610403633 Hartree
6	CR(2)S5	6	1.999993790	-8.260662480 Hartree
7	CR(3)S5	7	1.999995299	-5.923605393 Hartree
8	CR(4)S5	8	1.999984063	-5.930360338 Hartree
9	CR(5)S5	9	1.999983347	-5.926780569 Hartree
10	LP(1)S5	10	1.986481654	-0.491165621 Hartree
11	LP(2)S5	11	1.636741251	-0.236369793 Hartree
12	BD(1)C1-C2	12, 13	1.986894226	-0.608867107 Hartree
13	BD(2)C1-C2	14, 15	1.883478966	-0.266192497 Hartree
14	BD(1)C1-S5	16, 17	1.982171178	-0.556357960 Hartree
15	BD(1)C1-H9	18, 19	1.987494845	-0.514207830 Hartree
16	BD(1)C2-C3	20, 21	1.979085393	-0.561358762 Hartree
17	BD(1)C2-H8	22, 23	1.978775393	-0.491187796 Hartree
18	BD(1)C3-C4	24, 25	1.986894226	-0.608867107 Hartree
19	BD(2)C3-C4	26, 27	1.883478966	-0.266192497 Hartree
20	BD(1)C3-H7	28, 29	1.978775393	-0.491187796 Hartree
21	BD(1)C4-S5	30, 31	1.982171178	-0.556357960 Hartree
22	BD(1)C4-H6	32, 33	1.987494845	-0.514207830 Hartree
23	BD*(1)C1-C2		0.013286718	0.604712016 Hartree
24	BD*(2)C1-C2		0.290767732	0.026596305 Hartree
25	BD*(1)C1-S5		0.018437279	0.230294814 Hartree
26	BD*(1)C1-H9		0.012210141	0.491892096 Hartree
27	BD*(1)C2-C3		0.013325852	0.533263762 Hartree
28	BD*(1)C2-H8		0.014648327	0.483218638 Hartree
29	BD*(1)C3-C4		0.013286718	0.604712016 Hartree
30	BD*(2)C3-C4		0.290767732	0.026596305 Hartree
31	BD*(1)C3-H7		0.014648327	0.483218638 Hartree
32	BD*(1)C4-S5		0.018437279	0.230294814 Hartree
33	BD*(1)C4-H6		0.012210141	0.491892096 Hartree
34	RY(1)C1	34	0.003849449	1.228336621 Hartree
35	RY(2)C1	35	0.001615239	0.719871162 Hartree
36	RY(3)C1	36	0.001290868	1.259765975 Hartree
37	RY(4)C1	37	0.000646001	1.098708632 Hartree
38	RY(5)C1	38	0.000447536	1.292010633 Hartree
39	RY(6)C1	39	0.000035630	3.882445660 Hartree
40	RY(7)C1	40	0.000011561	1.975583852 Hartree
41	RY(8)C1	41	0.000006531	2.159618316 Hartree
42	RY(9)C1	42	0.000001262	2.274447491 Hartree
43	RY(10)C1	43	0.000000000	1.650514641 Hartree
44	RY(1)C2	44	0.004183718	1.234628884 Hartree
45	RY(2)C2	45	0.002334243	0.679795539 Hartree
46	RY(3)C2	46	0.000715434	1.268527583 Hartree
47	RY(4)C2	47	0.000570602	1.350253474 Hartree
48	RY(5)C2	48	0.000272890	1.208540172 Hartree
49	RY(6)C2	49	0.000091649	2.526037116 Hartree
50	RY(7)C2	50	0.000025079	2.951398131 Hartree
51	RY(8)C2	51	0.000023301	2.831388800 Hartree
52	RY(9)C2	52	0.000001348	2.386340518 Hartree
53	RY(10)C2	53	0.000000040	1.735809444 Hartree
54	RY(1)C3	54	0.004183718	1.234628884 Hartree
55	RY(2)C3	55	0.002334243	0.679795539 Hartree
56	RY(3)C3	56	0.000715434	1.268527583 Hartree
57	RY(4)C3	57	0.000570602	1.350253474 Hartree
58	RY(5)C3	58	0.000272890	1.208540172 Hartree
59	RY(6)C3	59	0.000091649	2.526037116 Hartree
60	RY(7)C3	60	0.000025079	2.951398120 Hartree
61	RY(8)C3	61	0.000023301	2.831388810 Hartree
62	RY(9)C3	62	0.000001348	2.386340518 Hartree
63	RY(10)C3	63	0.000000040	1.735809444 Hartree
64	RY(1)C4	64	0.003849449	1.228336621 Hartree
65	RY(2)C4	65	0.001615239	0.719871162 Hartree
66	RY(3)C4	66	0.001290868	1.259765975 Hartree
67	RY(4)C4	67	0.000646001	1.098708632 Hartree
68	RY(5)C4	68	0.000447536	1.292010633 Hartree
69	RY(6)C4	69	0.000035630	3.882445660 Hartree
70	RY(7)C4	70	0.000011561	1.975583853 Hartree
71	RY(8)C4	71	0.000006531	2.159618316 Hartree
72	RY(9)C4	72	0.000001262	2.274447491 Hartree
73	RY(10)C4	73	0.000000000	1.650514641 Hartree
74	RY(1)S5	74	0.005606420	0.833193548 Hartree
75	RY(2)S5	75	0.003127441	0.702591539 Hartree
76	RY(3)S5	76	0.003114042	0.531024718 Hartree
77	RY(4)S5	77	0.000717445	0.449467535 Hartree
78	RY(5)S5	78	0.000686522	1.113661622 Hartree
79	RY(6)S5	79	0.000278539	0.425130169 Hartree
80	RY(7)S5	80	0.000013410	1.298232201 Hartree
81	RY(8)S5	81	0.000004212	1.793903724 Hartree
82	RY(9)S5	82	0.000000250	2.504571581 Hartree
83	RY(10)S5	83	0.000000633	0.696715300 Hartree
84	RY(1)H6	84	0.000528980	0.554200180 Hartree
85	RY(1)H7	85	0.000622024	0.563968491 Hartree
86	RY(1)H8	86	0.000622024	0.563968491 Hartree
87	RY(1)H9	87	0.000528980	0.554200180 Hartree

WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.