WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H4
Symmetry	D2H
Basis	6-31G(d)
RB3LYP Energy	-154.61676646 Hartree
Dipole Moment	0.0000 Debye
Server	batch (127026)
CPU time	24.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	16.5017925	0.55044054844
b	13.7303264	0.45799439024
c	7.4945126	0.24999003144

Atom	Symbol	Charge
1	C	0.000447
2	C	-0.273840
3	C	0.000447
4	C	-0.273840
5	H	0.118154
6	H	0.155239
7	H	0.118154
8	H	0.155239

Display Range		- / 68
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-10.25972 Hartree
2	B2U	2	-10.25970 Hartree
3	B1U	2	-10.14669 Hartree
4	AG	2	-10.14668 Hartree
5	AG	2	-0.88031 Hartree
6	B2U	2	-0.65046 Hartree
7	B1U	2	-0.62490 Hartree
8	AG	2	-0.53772 Hartree
9	AG	2	-0.48914 Hartree
10	B3G	2	-0.38825 Hartree
11	B1U	2	-0.37199 Hartree
12	B3U	2	-0.35678 Hartree
13	B2U	2	-0.33976 Hartree
14	B2G	2	-0.12866 Hartree
15	B1G	0	-0.10889 Hartree
16	B3U	0	0.09905 Hartree
17	AG	0	0.11204 Hartree
18	B2U	0	0.13775 Hartree
19	AG	0	0.15322 Hartree
20	B1U	0	0.17321 Hartree
21	B2U	0	0.22767 Hartree
22	B1U	0	0.23453 Hartree
23	B3G	0	0.31573 Hartree
24	AG	0	0.47649 Hartree
25	B3G	0	0.48262 Hartree
26	AG	0	0.53090 Hartree
27	B3U	0	0.54842 Hartree
28	B1U	0	0.55779 Hartree
29	B1G	0	0.58182 Hartree
30	B2U	0	0.58400 Hartree
31	B2G	0	0.62765 Hartree
32	B3U	0	0.68522 Hartree
33	AG	0	0.73581 Hartree
34	B2U	0	0.76627 Hartree
35	B3G	0	0.78669 Hartree
36	B1U	0	0.82556 Hartree
37	AG	0	0.84327 Hartree
38	AG	0	0.87185 Hartree
39	B2U	0	0.91769 Hartree
40	B1U	0	0.95572 Hartree
41	AG	0	1.09670 Hartree
42	B1U	0	1.21489 Hartree
43	B2U	0	1.23858 Hartree
44	B3U	0	1.29884 Hartree
45	AU	0	1.33718 Hartree
46	B2G	0	1.49318 Hartree
47	AG	0	1.57420 Hartree
48	B1G	0	1.58923 Hartree
49	AG	0	1.64041 Hartree
50	B3G	0	1.84121 Hartree
51	B2U	0	1.94744 Hartree
52	AG	0	1.96710 Hartree
53	B1U	0	2.02328 Hartree
54	B1G	0	2.15029 Hartree
55	B2G	0	2.22147 Hartree
56	B1U	0	2.23469 Hartree
57	AU	0	2.31794 Hartree
58	B3U	0	2.39503 Hartree
59	B2U	0	2.47051 Hartree
60	B2U	0	2.59345 Hartree
61	AG	0	2.63888 Hartree
62	B1U	0	2.66260 Hartree
63	B3G	0	2.88773 Hartree
64	AG	0	2.97025 Hartree
65	AG	0	3.96431 Hartree
66	B2U	0	4.25459 Hartree
67	B1U	0	4.25913 Hartree
68	AG	0	4.54354 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.14262
2	C	-0.60721
3	C	0.14262
4	C	-0.60721
5	H	0.24338
6	H	0.22121
7	H	0.24338
8	H	0.22121

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997847	-10.259688256 Hartree
2	C1 Val(2s)	1.066290964	-0.170162537 Hartree
3	C1 Ryd(3s)	0.001134022	1.058980336 Hartree
4	C1 Ryd(4s)	0.000044483	4.177848603 Hartree
5	C1 Val(2p)	0.557043936	-0.117871647 Hartree
6	C1 Ryd(3p)	0.000034800	0.583185719 Hartree
7	C1 Val(2p)	1.156791540	-0.045688418 Hartree
8	C1 Ryd(3p)	0.004876539	0.964040967 Hartree
9	C1 Val(2p)	1.062601892	-0.051326846 Hartree
10	C1 Ryd(3p)	0.002161718	0.603329410 Hartree
11	C1 Ryd(3d)	0.000953138	1.787996687 Hartree
12	C1 Ryd(3d)	0.001748815	1.831420384 Hartree
13	C1 Ryd(3d)	0.000964142	2.333702853 Hartree
14	C1 Ryd(3d)	0.001463598	2.243535182 Hartree
15	C1 Ryd(3d)	0.001274637	2.124108990 Hartree
16	C2 Cor(1s)	1.999997082	-10.146659871 Hartree
17	C2 Val(2s)	0.991153460	-0.118097881 Hartree
18	C2 Ryd(3s)	0.000481641	1.013538168 Hartree
19	C2 Ryd(4s)	0.000039415	4.295210029 Hartree
20	C2 Val(2p)	1.431117724	-0.101788054 Hartree
21	C2 Ryd(3p)	0.008051541	0.626633473 Hartree
22	C2 Val(2p)	0.981863802	-0.026094969 Hartree
23	C2 Ryd(3p)	0.005542665	0.643858369 Hartree
24	C2 Val(2p)	1.182231904	-0.008380080 Hartree
25	C2 Ryd(3p)	0.002685854	1.023800133 Hartree
26	C2 Ryd(3d)	0.000000000	1.876016400 Hartree
27	C2 Ryd(3d)	0.001050047	1.889901344 Hartree
28	C2 Ryd(3d)	0.001244008	2.379337943 Hartree
29	C2 Ryd(3d)	0.000395632	2.106016851 Hartree
30	C2 Ryd(3d)	0.001358852	2.375285906 Hartree
31	C3 Cor(1s)	1.999997847	-10.259688256 Hartree
32	C3 Val(2s)	1.066290964	-0.170162537 Hartree
33	C3 Ryd(3s)	0.001134022	1.058980336 Hartree
34	C3 Ryd(4s)	0.000044483	4.177848603 Hartree
35	C3 Val(2p)	0.557043936	-0.117871647 Hartree
36	C3 Ryd(3p)	0.000034800	0.583185719 Hartree
37	C3 Val(2p)	1.156791540	-0.045688418 Hartree
38	C3 Ryd(3p)	0.004876539	0.964040967 Hartree
39	C3 Val(2p)	1.062601892	-0.051326846 Hartree
40	C3 Ryd(3p)	0.002161718	0.603329410 Hartree
41	C3 Ryd(3d)	0.000953138	1.787996687 Hartree
42	C3 Ryd(3d)	0.001748815	1.831420384 Hartree
43	C3 Ryd(3d)	0.000964142	2.333702853 Hartree
44	C3 Ryd(3d)	0.001463598	2.243535182 Hartree
45	C3 Ryd(3d)	0.001274637	2.124108990 Hartree
46	C4 Cor(1s)	1.999997082	-10.146659871 Hartree
47	C4 Val(2s)	0.991153460	-0.118097881 Hartree
48	C4 Ryd(3s)	0.000481641	1.013538168 Hartree
49	C4 Ryd(4s)	0.000039415	4.295210029 Hartree
50	C4 Val(2p)	1.431117724	-0.101788054 Hartree
51	C4 Ryd(3p)	0.008051541	0.626633473 Hartree
52	C4 Val(2p)	0.981863802	-0.026094969 Hartree
53	C4 Ryd(3p)	0.005542665	0.643858369 Hartree
54	C4 Val(2p)	1.182231904	-0.008380080 Hartree
55	C4 Ryd(3p)	0.002685854	1.023800133 Hartree
56	C4 Ryd(3d)	0.000000000	1.876016400 Hartree
57	C4 Ryd(3d)	0.001050047	1.889901344 Hartree
58	C4 Ryd(3d)	0.001244008	2.379337943 Hartree
59	C4 Ryd(3d)	0.000395632	2.106016851 Hartree
60	C4 Ryd(3d)	0.001358852	2.375285906 Hartree
61	H5 Val(1s)	0.756430897	0.134112442 Hartree
62	H5 Ryd(2s)	0.000185877	0.555103752 Hartree
63	H6 Val(1s)	0.778090286	0.075802474 Hartree
64	H6 Ryd(2s)	0.000697245	0.526970501 Hartree
65	H7 Val(1s)	0.756430897	0.134112442 Hartree
66	H7 Ryd(2s)	0.000185877	0.555103752 Hartree
67	H8 Val(1s)	0.778090286	0.075802474 Hartree
68	H8 Ryd(2s)	0.000697245	0.526970501 Hartree

Display Range		- / 68
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997847	-10.259688256 Hartree
2	CR(1)C2 s(100.00%)	1.999997082	-10.146659871 Hartree
3	CR(1)C3 s(100.00%)	1.999997847	-10.259688256 Hartree
4	CR(1)C4 s(100.00%)	1.999997082	-10.146659871 Hartree
5	BD(1)C1(C2) 1s(34.17%)p1.92(65.76%)d0.00(0.08%)	1.024037461	-0.044645685 Hartree
6	BD(1)C2(C1) 2s(30.03%)p2.33(69.88%)d0.00(0.10%)	0.955261542	-0.007300666 Hartree
7	BD(1)C1(C4) 1s(34.17%)p1.92(65.76%)d0.00(0.08%)	1.024037461	-0.044645685 Hartree
8	BD(1)C4(C1) 4s(30.03%)p2.33(69.88%)d0.00(0.10%)	0.955261542	-0.007300666 Hartree
9	BD(2)C1(C4) 1s(0.00%)p1.00(99.52%)d0.00(0.48%)	0.556293987	-0.108909460 Hartree
10	BD(2)C4(C1) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.435306614	-0.104909308 Hartree
11	BD(1)C1(H8) 1s(31.45%)p2.18(68.46%)d0.00(0.08%)	1.244031303	-0.162894540 Hartree
12	BD(1)H8(C1) 8s(100.00%)	0.778079558	0.077703863 Hartree
13	BD(1)C2(C3) 2s(30.03%)p2.33(69.88%)d0.00(0.10%)	0.955261542	-0.007300666 Hartree
14	BD(1)C3(C2) 3s(34.17%)p1.92(65.76%)d0.00(0.08%)	1.024037461	-0.044645685 Hartree
15	BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.435306614	-0.104909308 Hartree
16	BD(2)C3(C2) 3s(0.00%)p1.00(99.52%)d0.00(0.48%)	0.556293987	-0.108909460 Hartree
17	BD(1)C2(H7) 2s(39.75%)p1.51(60.19%)d0.00(0.06%)	1.252496527	-0.117843819 Hartree
18	BD(1)H7(C2) 7s(100.00%)	0.756430024	0.134679618 Hartree
19	BD(1)C3(C4) 3s(34.17%)p1.92(65.76%)d0.00(0.08%)	1.024037461	-0.044645685 Hartree
20	BD(1)C4(C3) 4s(30.03%)p2.33(69.88%)d0.00(0.10%)	0.955261542	-0.007300666 Hartree
21	BD(1)C3(H6) 3s(31.45%)p2.18(68.46%)d0.00(0.08%)	1.244031303	-0.162894540 Hartree
22	BD(1)H6(C3) 6s(100.00%)	0.778079558	0.077703863 Hartree
23	BD(1)C4(H5) 4s(39.75%)p1.51(60.19%)d0.00(0.06%)	1.252496527	-0.117843819 Hartree
24	BD(1)H5(C4) 5s(100.00%)	0.756430024	0.134679618 Hartree
25	RY(1)C1 s(23.22%)p2.16(50.12%)d1.15(26.66%)	0.004438991	1.484708029 Hartree
26	RY(2)C1 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.003486702	1.825339589 Hartree
27	RY(3)C1 s(0.00%)p1.00(98.35%)d0.02(1.65%)	0.000732972	0.634175233 Hartree
28	RY(4)C1 s(43.89%)p1.00(44.00%)d0.28(12.11%)	0.000261639	1.202159347 Hartree
29	RY(5)C1 s(36.52%)p0.05(1.92%)d1.69(61.56%)	0.000043128	1.679195179 Hartree
30	RY(6)C1 s(0.00%)p1.00(1.73%)d56.69(98.27%)	0.000020467	2.289733446 Hartree
31	RY(7)C1 s(71.01%)p0.05(3.82%)d0.35(25.17%)	0.000000011	3.479627409 Hartree
32	RY(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.584149963 Hartree
33	RY(9)C1 s(25.57%)p0.00(0.09%)d2.91(74.35%)	0.000000101	2.720955808 Hartree
34	RY(10)C1 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	1.784151052 Hartree
35	RY(1)C2 s(0.00%)p1.00(91.87%)d0.09(8.13%)	0.004912697	0.699709159 Hartree
36	RY(2)C2 s(7.52%)p9.48(71.27%)d2.82(21.21%)	0.002268922	1.403631007 Hartree
37	RY(3)C2 s(0.00%)p1.00(99.54%)d0.00(0.46%)	0.001593243	0.641632233 Hartree
38	RY(4)C2 s(73.97%)p0.20(14.59%)d0.15(11.44%)	0.000098971	2.073151451 Hartree
39	RY(5)C2 s(0.00%)p1.00(0.58%)d99.99(99.42%)	0.000010489	2.361220001 Hartree
40	RY(6)C2 s(58.46%)p0.09(5.30%)d0.62(36.24%)	0.000005736	2.591191032 Hartree
41	RY(7)C2 s(0.00%)p1.00(8.19%)d11.20(91.81%)	0.000000000	1.819946912 Hartree
42	RY(8)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.876016400 Hartree
43	RY(9)C2 s(34.83%)p0.02(0.80%)d1.85(64.37%)	0.000000055	2.874804980 Hartree
44	RY(10)C2 s(25.41%)p0.31(7.97%)d2.62(66.61%)	0.000000205	1.871288916 Hartree
45	RY(1)C3 s(23.22%)p2.16(50.12%)d1.15(26.66%)	0.004438991	1.484708029 Hartree
46	RY(2)C3 s(0.00%)p1.00(0.31%)d99.99(99.69%)	0.003486702	1.825339589 Hartree
47	RY(3)C3 s(0.00%)p1.00(98.35%)d0.02(1.65%)	0.000732972	0.634175233 Hartree
48	RY(4)C3 s(43.89%)p1.00(44.00%)d0.28(12.11%)	0.000261639	1.202159346 Hartree
49	RY(5)C3 s(36.52%)p0.05(1.92%)d1.69(61.56%)	0.000043128	1.679195179 Hartree
50	RY(6)C3 s(0.00%)p1.00(1.73%)d56.69(98.27%)	0.000020467	2.289733446 Hartree
51	RY(7)C3 s(71.01%)p0.05(3.82%)d0.35(25.17%)	0.000000011	3.479627616 Hartree
52	RY(8)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.584149963 Hartree
53	RY(9)C3 s(25.57%)p0.00(0.09%)d2.91(74.35%)	0.000000101	2.720955602 Hartree
54	RY(10)C3 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	1.784151052 Hartree
55	RY(1)C4 s(0.00%)p1.00(91.87%)d0.09(8.13%)	0.004912697	0.699709159 Hartree
56	RY(2)C4 s(7.52%)p9.48(71.27%)d2.82(21.21%)	0.002268922	1.403631007 Hartree
57	RY(3)C4 s(0.00%)p1.00(99.54%)d0.00(0.46%)	0.001593243	0.641632233 Hartree
58	RY(4)C4 s(73.97%)p0.20(14.59%)d0.15(11.44%)	0.000098971	2.073151450 Hartree
59	RY(5)C4 s(0.00%)p1.00(0.58%)d99.99(99.42%)	0.000010489	2.361220001 Hartree
60	RY(6)C4 s(58.46%)p0.09(5.30%)d0.62(36.24%)	0.000005736	2.591191028 Hartree
61	RY(7)C4 s(0.00%)p1.00(8.19%)d11.20(91.81%)	0.000000000	1.819946912 Hartree
62	RY(8)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.876016400 Hartree
63	RY(9)C4 s(34.83%)p0.02(0.80%)d1.85(64.37%)	0.000000055	2.874804959 Hartree
64	RY(10)C4 s(25.41%)p0.31(7.97%)d2.62(66.61%)	0.000000205	1.871288942 Hartree
65	RY(1)H5 s(100.00%)	0.000186751	0.554536576 Hartree
66	RY(1)H6 s(100.00%)	0.000707973	0.525069113 Hartree
67	RY(1)H7 s(100.00%)	0.000186751	0.554536576 Hartree
68	RY(1)H8 s(100.00%)	0.000707973	0.525069113 Hartree

Display Range		- / 68
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1174	1.999997847	-10.259688256 Hartree
2	CR(1)C2	1175	1.999997082	-10.146659871 Hartree
3	CR(1)C3	1176	1.999997847	-10.259688256 Hartree
4	CR(1)C4	1177	1.999997082	-10.146659871 Hartree
5	BD(1)C1-C2	1178, 1179	1.976536552	-0.545696908 Hartree
6	BD(1)C1-C4	1180, 1181	1.976536552	-0.545696908 Hartree
7	BD(2)C1-C4	1182, 1183	1.659105107	-0.198129709 Hartree
8	BD(1)C1-H8	1184, 1185	1.994548228	-0.534521987 Hartree
9	BD(1)C2-C3	1186, 1187	1.976536552	-0.545696908 Hartree
10	BD(2)C2-C3	1188, 1189	1.659105107	-0.198129709 Hartree
11	BD(1)C2-H7	1190, 1191	1.994061389	-0.485790165 Hartree
12	BD(1)C3-C4	1192, 1193	1.976536552	-0.545696908 Hartree
13	BD(1)C3-H6	1194, 1195	1.994548228	-0.534521987 Hartree
14	BD(1)C4-H5	1196, 1197	1.994061389	-0.485790165 Hartree
15	BD*(1)C1-C2		0.002762450	0.493750557 Hartree
16	BD*(1)C1-C4		0.002762450	0.493750557 Hartree
17	BD*(2)C1-C4		0.332495494	-0.015689059 Hartree
18	BD*(1)C1-H8		0.027562633	0.449331309 Hartree
19	BD*(1)C2-C3		0.002762450	0.493750557 Hartree
20	BD*(2)C2-C3		0.332495494	-0.015689059 Hartree
21	BD*(1)C2-H7		0.014865162	0.502625964 Hartree
22	BD*(1)C3-C4		0.002762450	0.493750557 Hartree
23	BD*(1)C3-H6		0.027562633	0.449331309 Hartree
24	BD*(1)C4-H5		0.014865162	0.502625964 Hartree
25	RY(1)C1	1198	0.004438991	1.484708029 Hartree
26	RY(2)C1	1199	0.003486702	1.825339589 Hartree
27	RY(3)C1	1200	0.000732972	0.634175233 Hartree
28	RY(4)C1	1201	0.000261639	1.202159347 Hartree
29	RY(5)C1	1202	0.000043128	1.679195179 Hartree
30	RY(6)C1	1203	0.000020467	2.289733446 Hartree
31	RY(7)C1	1204	0.000000011	3.479627409 Hartree
32	RY(8)C1	1205	0.000000000	0.584149963 Hartree
33	RY(9)C1	1206	0.000000101	2.720955808 Hartree
34	RY(10)C1	1207	0.000000000	1.784151052 Hartree
35	RY(1)C2	1208	0.004912697	0.699709159 Hartree
36	RY(2)C2	1209	0.002268922	1.403631007 Hartree
37	RY(3)C2	1210	0.001593243	0.641632233 Hartree
38	RY(4)C2	1211	0.000098971	2.073151451 Hartree
39	RY(5)C2	1212	0.000010489	2.361220001 Hartree
40	RY(6)C2	1213	0.000005736	2.591191032 Hartree
41	RY(7)C2	1214	0.000000000	1.819946912 Hartree
42	RY(8)C2	1215	0.000000000	1.876016400 Hartree
43	RY(9)C2	1216	0.000000055	2.874804980 Hartree
44	RY(10)C2	1217	0.000000205	1.871288916 Hartree
45	RY(1)C3	1218	0.004438991	1.484708029 Hartree
46	RY(2)C3	1219	0.003486702	1.825339589 Hartree
47	RY(3)C3	1220	0.000732972	0.634175233 Hartree
48	RY(4)C3	1221	0.000261639	1.202159346 Hartree
49	RY(5)C3	1222	0.000043128	1.679195179 Hartree
50	RY(6)C3	1223	0.000020467	2.289733446 Hartree
51	RY(7)C3	1224	0.000000011	3.479627616 Hartree
52	RY(8)C3	1225	0.000000000	0.584149963 Hartree
53	RY(9)C3	1226	0.000000101	2.720955602 Hartree
54	RY(10)C3	1227	0.000000000	1.784151052 Hartree
55	RY(1)C4	1228	0.004912697	0.699709159 Hartree
56	RY(2)C4	1229	0.002268922	1.403631007 Hartree
57	RY(3)C4	1230	0.001593243	0.641632233 Hartree
58	RY(4)C4	1231	0.000098971	2.073151450 Hartree
59	RY(5)C4	1232	0.000010489	2.361220001 Hartree
60	RY(6)C4	1233	0.000005736	2.591191028 Hartree
61	RY(7)C4	1234	0.000000000	1.819946912 Hartree
62	RY(8)C4	1235	0.000000000	1.876016400 Hartree
63	RY(9)C4	1236	0.000000055	2.874804959 Hartree
64	RY(10)C4	1237	0.000000205	1.871288942 Hartree
65	RY(1)H5	1238	0.000186751	0.554536576 Hartree
66	RY(1)H6	1239	0.000707973	0.525069113 Hartree
67	RY(1)H7	1240	0.000186751	0.554536576 Hartree
68	RY(1)H8	1241	0.000707973	0.525069113 Hartree

TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG