WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	O3
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-225.406453629 Hartree
Dipole Moment	0.6146 Debye
Server	batch (294245)
CPU time	1.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	111.5004533	3.71925478192
b	13.4616212	0.44903134955
c	12.0114592	0.40065915201

Atom	Symbol	Charge
1	O	0.231102
2	O	-0.115551
3	O	-0.115551

Display Range		- / 45
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.45120 Hartree
2	B2	2	-19.27037 Hartree
3	A1	2	-19.27035 Hartree
4	A1	2	-1.36633 Hartree
5	B2	2	-1.09708 Hartree
6	A1	2	-0.77948 Hartree
7	B1	2	-0.59930 Hartree
8	A1	2	-0.59001 Hartree
9	B2	2	-0.58967 Hartree
10	A2	2	-0.36149 Hartree
11	B2	2	-0.34445 Hartree
12	A1	2	-0.33519 Hartree
13	B1	0	-0.18466 Hartree
14	A1	0	0.08102 Hartree
15	B2	0	0.17149 Hartree
16	A1	0	0.61189 Hartree
17	B2	0	0.70401 Hartree
18	A1	0	0.72601 Hartree
19	B1	0	0.75742 Hartree
20	A1	0	0.79422 Hartree
21	B2	0	0.85758 Hartree
22	A2	0	0.88931 Hartree
23	A1	0	0.93184 Hartree
24	B1	0	0.93287 Hartree
25	B2	0	1.00248 Hartree
26	B2	0	1.21629 Hartree
27	A1	0	1.26180 Hartree
28	A2	0	1.36791 Hartree
29	A1	0	1.40225 Hartree
30	B1	0	1.41989 Hartree
31	A2	0	1.76166 Hartree
32	B2	0	1.76387 Hartree
33	B1	0	1.79416 Hartree
34	A1	0	1.82068 Hartree
35	B2	0	2.03183 Hartree
36	A1	0	2.24116 Hartree
37	B1	0	2.39893 Hartree
38	B2	0	2.41259 Hartree
39	A2	0	2.54832 Hartree
40	A1	0	2.60592 Hartree
41	B2	0	2.81951 Hartree
42	A1	0	2.90068 Hartree
43	A1	0	3.21377 Hartree
44	B2	0	3.42136 Hartree
45	A1	0	3.65304 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	0.27372
2	O	-0.13686
3	O	-0.13686

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	1.999998320	-19.451157211 Hartree
2	O1 Val(2s)	1.655074557	-0.900003082 Hartree
3	O1 Ryd(3s)	0.013640127	1.290578667 Hartree
4	O1 Ryd(4s)	0.000008230	3.391029901 Hartree
5	O1 Val(2p)	1.357960203	-0.458439068 Hartree
6	O1 Ryd(3p)	0.000586244	0.830489364 Hartree
7	O1 Val(2p)	1.110993829	-0.394608802 Hartree
8	O1 Ryd(3p)	0.007104214	1.004768481 Hartree
9	O1 Val(2p)	1.560349757	-0.455675853 Hartree
10	O1 Ryd(3p)	0.001759041	0.893423727 Hartree
11	O1 Ryd(3d)	0.003905438	1.887591220 Hartree
12	O1 Ryd(3d)	0.002613294	1.765533110 Hartree
13	O1 Ryd(3d)	0.004989572	2.435759617 Hartree
14	O1 Ryd(3d)	0.003423324	2.208795769 Hartree
15	O1 Ryd(3d)	0.003878783	1.896512136 Hartree
16	O2 Cor(1s)	1.999998650	-19.270201968 Hartree
17	O2 Val(2s)	1.843349270	-0.849819303 Hartree
18	O2 Ryd(3s)	0.006731109	1.100196618 Hartree
19	O2 Ryd(4s)	0.000020353	3.233699148 Hartree
20	O2 Val(2p)	1.313670584	-0.333973833 Hartree
21	O2 Ryd(3p)	0.001154027	0.882333835 Hartree
22	O2 Val(2p)	1.238641551	-0.294683713 Hartree
23	O2 Ryd(3p)	0.003770197	0.918440086 Hartree
24	O2 Val(2p)	1.718903108	-0.331656690 Hartree
25	O2 Ryd(3p)	0.001906243	0.915700594 Hartree
26	O2 Ryd(3d)	0.001952626	1.967616556 Hartree
27	O2 Ryd(3d)	0.000690173	1.833955769 Hartree
28	O2 Ryd(3d)	0.002658527	2.280424937 Hartree
29	O2 Ryd(3d)	0.002097266	2.126571847 Hartree
30	O2 Ryd(3d)	0.001313849	1.987193009 Hartree
31	O3 Cor(1s)	1.999998650	-19.270201968 Hartree
32	O3 Val(2s)	1.843349270	-0.849819303 Hartree
33	O3 Ryd(3s)	0.006731109	1.100196618 Hartree
34	O3 Ryd(4s)	0.000020353	3.233699148 Hartree
35	O3 Val(2p)	1.313670584	-0.333973833 Hartree
36	O3 Ryd(3p)	0.001154027	0.882333835 Hartree
37	O3 Val(2p)	1.238641551	-0.294683713 Hartree
38	O3 Ryd(3p)	0.003770197	0.918440086 Hartree
39	O3 Val(2p)	1.718903108	-0.331656690 Hartree
40	O3 Ryd(3p)	0.001906243	0.915700594 Hartree
41	O3 Ryd(3d)	0.001952626	1.967616556 Hartree
42	O3 Ryd(3d)	0.000690173	1.833955769 Hartree
43	O3 Ryd(3d)	0.002658527	2.280424937 Hartree
44	O3 Ryd(3d)	0.002097266	2.126571847 Hartree
45	O3 Ryd(3d)	0.001313849	1.987193009 Hartree

Display Range		- / 45
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	1.999998320	-19.451157211 Hartree
2	CR(1)O2 s(100.00%)	1.999998650	-19.270201968 Hartree
3	CR(1)O3 s(100.00%)	1.999998650	-19.270201968 Hartree
4	LP(1)O1 s(55.64%)p0.80(44.31%)d0.00(0.05%)	1.997589653	-0.735594377 Hartree
5	LP(1)O2 s(80.42%)p0.24(19.57%)d0.00(0.01%)	1.998652888	-0.776324868 Hartree
6	LP(2)O2 s(6.13%)p15.31(93.79%)d0.01(0.09%)	1.937409138	-0.386106406 Hartree
7	LP(3)O2 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.316113698	-0.334584890 Hartree
8	LP(1)O3 s(80.42%)p0.24(19.57%)d0.00(0.01%)	1.998652888	-0.776324868 Hartree
9	LP(2)O3 s(6.13%)p15.31(93.79%)d0.01(0.09%)	1.937409138	-0.386106406 Hartree
10	BD(1)O1(O2) 1s(22.49%)p3.43(77.26%)d0.01(0.24%)	1.173868313	-0.496206113 Hartree
11	BD(1)O2(O1) 2s(14.08%)p6.07(85.50%)d0.03(0.42%)	0.879140606	-0.290502659 Hartree
12	BD(1)O1(O3) 1s(0.00%)p1.00(99.72%)d0.00(0.28%)	1.359918144	-0.458561082 Hartree
13	BD(1)O3(O1) 3s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.315622744	-0.332601460 Hartree
14	BD(2)O1(O3) 1s(22.49%)p3.43(77.26%)d0.01(0.24%)	1.173868313	-0.496206113 Hartree
15	BD(2)O3(O1) 3s(14.08%)p6.07(85.50%)d0.03(0.42%)	0.879140606	-0.290502659 Hartree
16	RY(1)O1 s(48.09%)p0.05(2.58%)d1.03(49.33%)	0.009569272	1.375592199 Hartree
17	RY(2)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.005147034	1.885443028 Hartree
18	RY(3)O1 s(0.00%)p1.00(73.44%)d0.36(26.56%)	0.004772018	1.122999045 Hartree
19	RY(4)O1 s(0.00%)p1.00(26.89%)d2.72(73.11%)	0.001119601	2.305254809 Hartree
20	RY(5)O1 s(18.57%)p4.03(74.79%)d0.36(6.64%)	0.000433672	1.313981123 Hartree
21	RY(6)O1 s(63.90%)p0.00(0.05%)d0.56(36.05%)	0.000000000	3.002079702 Hartree
22	RY(7)O1 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000000000	1.766399309 Hartree
23	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.831893371 Hartree
24	RY(9)O1 s(33.59%)p0.64(21.62%)d1.33(44.80%)	0.000000583	1.757170796 Hartree
25	RY(10)O1 s(35.23%)p0.05(1.78%)d1.79(62.99%)	0.000000010	2.221509489 Hartree
26	RY(1)O2 s(19.39%)p3.77(73.14%)d0.39(7.47%)	0.003798128	1.037468982 Hartree
27	RY(2)O2 s(0.00%)p1.00(80.06%)d0.25(19.94%)	0.001353713	1.046676595 Hartree
28	RY(3)O2 s(25.59%)p2.31(59.05%)d0.60(15.36%)	0.000291000	1.157927811 Hartree
29	RY(4)O2 s(14.03%)p0.16(2.30%)d5.96(83.67%)	0.000091163	2.398135256 Hartree
30	RY(5)O2 s(0.56%)p6.91(3.88%)d99.99(95.56%)	0.000008030	1.750540329 Hartree
31	RY(6)O2 s(71.45%)p0.00(0.22%)d0.40(28.32%)	0.000000023	2.667596750 Hartree
32	RY(7)O2 s(0.00%)p1.00(17.96%)d4.57(82.04%)	0.000000000	1.829897701 Hartree
33	RY(8)O2 s(0.00%)p1.00(2.16%)d45.38(97.84%)	0.000000000	1.807942921 Hartree
34	RY(9)O2 s(25.78%)p0.41(10.60%)d2.47(63.61%)	0.000000006	2.489931626 Hartree
35	RY(10)O2 s(42.56%)p1.22(51.95%)d0.13(5.49%)	0.000000489	1.037399713 Hartree
36	RY(1)O3 s(19.39%)p3.77(73.14%)d0.39(7.47%)	0.003798128	1.037468982 Hartree
37	RY(2)O3 s(0.00%)p1.00(80.14%)d0.25(19.86%)	0.001844666	1.044693165 Hartree
38	RY(3)O3 s(25.59%)p2.31(59.05%)d0.60(15.36%)	0.000291000	1.157927811 Hartree
39	RY(4)O3 s(14.03%)p0.16(2.30%)d5.96(83.67%)	0.000091163	2.398135256 Hartree
40	RY(5)O3 s(0.56%)p6.91(3.88%)d99.99(95.56%)	0.000008030	1.750540329 Hartree
41	RY(6)O3 s(42.56%)p1.22(51.95%)d0.13(5.49%)	0.000000489	1.037399729 Hartree
42	RY(7)O3 s(0.00%)p1.00(17.96%)d4.57(82.04%)	0.000000000	1.829914688 Hartree
43	RY(8)O3 s(0.00%)p1.00(2.15%)d45.41(97.85%)	0.000000000	1.807925934 Hartree
44	RY(9)O3 s(25.78%)p0.41(10.60%)d2.47(63.61%)	0.000000006	2.489931676 Hartree
45	RY(10)O3 s(71.45%)p0.00(0.22%)d0.40(28.32%)	0.000000023	2.667596684 Hartree

Display Range		- / 45
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	180	1.999998320	-19.451157211 Hartree
2	CR(1)O2	181	1.999998650	-19.270201968 Hartree
3	CR(1)O3	182	1.999998650	-19.270201968 Hartree
4	LP(1)O1	183	1.997589653	-0.735594377 Hartree
5	LP(1)O2	184	1.998652888	-0.776324868 Hartree
6	LP(2)O2	185	1.937409138	-0.386106406 Hartree
7	LP(3)O2	186	1.316113698	-0.334584890 Hartree
8	LP(1)O3	187	1.998652888	-0.776324868 Hartree
9	LP(2)O3	188	1.937409138	-0.386106406 Hartree
10	BD(1)O1-O2	189, 190	1.995835893	-0.997001135 Hartree
11	BD(1)O1-O3	191, 192	1.998646287	-0.540690401 Hartree
12	BD(2)O1-O3	193, 194	1.995835893	-0.997001135 Hartree
13	BD*(1)O1-O2		0.057173027	0.210292363 Hartree
14	BD*(1)O1-O3		0.676894601	-0.250472142 Hartree
15	BD*(2)O1-O3		0.057173027	0.210292363 Hartree
16	RY(1)O1	195	0.009569272	1.375592199 Hartree
17	RY(2)O1	196	0.005147034	1.885443028 Hartree
18	RY(3)O1	197	0.004772018	1.122999045 Hartree
19	RY(4)O1	198	0.001119601	2.305254809 Hartree
20	RY(5)O1	199	0.000433672	1.313981123 Hartree
21	RY(6)O1	200	0.000000000	3.002079702 Hartree
22	RY(7)O1	201	0.000000000	1.766399309 Hartree
23	RY(8)O1	202	0.000000000	0.831893371 Hartree
24	RY(9)O1	203	0.000000583	1.757170796 Hartree
25	RY(10)O1	204	0.000000010	2.221509489 Hartree
26	RY(1)O2	205	0.003798128	1.037468982 Hartree
27	RY(2)O2	206	0.001353713	1.046676595 Hartree
28	RY(3)O2	207	0.000291000	1.157927811 Hartree
29	RY(4)O2	208	0.000091163	2.398135256 Hartree
30	RY(5)O2	209	0.000008030	1.750540329 Hartree
31	RY(6)O2	210	0.000000023	2.667596750 Hartree
32	RY(7)O2	211	0.000000000	1.829897701 Hartree
33	RY(8)O2	212	0.000000000	1.807942921 Hartree
34	RY(9)O2	213	0.000000006	2.489931626 Hartree
35	RY(10)O2	214	0.000000489	1.037399713 Hartree
36	RY(1)O3	215	0.003798128	1.037468982 Hartree
37	RY(2)O3	216	0.001844666	1.044693165 Hartree
38	RY(3)O3	217	0.000291000	1.157927811 Hartree
39	RY(4)O3	218	0.000091163	2.398135256 Hartree
40	RY(5)O3	219	0.000008030	1.750540329 Hartree
41	RY(6)O3	220	0.000000489	1.037399729 Hartree
42	RY(7)O3	221	0.000000000	1.829914688 Hartree
43	RY(8)O3	222	0.000000000	1.807925934 Hartree
44	RY(9)O3	223	0.000000006	2.489931676 Hartree
45	RY(10)O3	224	0.000000023	2.667596684 Hartree

SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE.