WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	C(3)
Symmetry	OH
Basis	6-311+G(2d,p)
UB3LYP Energy	-37.8574403799 Hartree
Dipole Moment	0.0000 Debye
Server	class (33749)
CPU time	1.8 sec

Atom	Symbol	Charge
1	C	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	1	α	-10.30501
2	-	1	α	-0.59066
3	-	1	α	-0.26979
4	-	1	α	-0.26979
5	-	0	α	-0.15784
6	A1G	0	α	0.03386
7	-	0	α	0.07001
8	-	0	α	0.07001
9	-	0	α	0.07758
10	-	0	α	0.51292
11	-	0	α	0.51292
12	-	0	α	0.5319
13	-	0	α	0.62111
14	T2G	0	α	0.63826
15	-	0	α	0.63826
16	T2G	0	α	0.64187
17	T2G	0	α	0.64187
18	-	0	α	0.65067
19	T1U	0	α	2.60648
20	T1U	0	α	2.60648
21	T1U	0	α	2.62987
22	T2G	0	α	3.14542
23	EG	0	α	3.14542
24	T2G	0	α	3.15919
25	T2G	0	α	3.15919
26	EG	0	α	3.18074
27	A1G	0	α	23.14019
28	A1G	1	β	-10.27577
29	-	1	β	-0.48159
30	-	0	β	-0.12931
31	-	0	β	-0.08512
32	-	0	β	-0.08512
33	A1G	0	β	0.04311
34	-	0	β	0.08061
35	-	0	β	0.09009
36	-	0	β	0.09009
37	-	0	β	0.54601
38	-	0	β	0.57667
39	-	0	β	0.57667
40	-	0	β	0.66592
41	-	0	β	0.68109
42	T2G	0	β	0.68632
43	T2G	0	β	0.68632
44	T2G	0	β	0.71282
45	-	0	β	0.71282
46	T1U	0	β	2.6485
47	T1U	0	β	2.69314
48	T1U	0	β	2.69314
49	-	0	β	3.22689
50	T2G	0	β	3.24161
51	T2G	0	β	3.24161
52	T2G	0	β	3.28558
53	-	0	β	3.28558
54	A1G	0	β	23.17099
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-1.00000

Atom	Symbol	Charge
1	C	1.00000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	0.999999544	-	-10.300300506
2	C1 Val(2S)	0.999323525	-	-0.594636091
3	C1 Ryd(3S)	0.000493821	-	0.231339040
4	C1 Ryd(4S)	0.000000185	-	8.850960889
5	C1 Ryd(5S)	-0.000000000	-	14.712823812
6	C1 Val(2p)	1.000000000	-	-0.269794183
7	C1 Ryd(5p)	-0.000000000	-	2.379576268
8	C1 Ryd(4p)	-0.000000000	-	0.689113435
9	C1 Ryd(3p)	0.000000000	-	0.120713764
10	C1 Val(2p)	0.000000000	-	-0.154796082
11	C1 Ryd(5p)	0.000000000	-	2.391805869
12	C1 Ryd(4p)	0.000000000	-	0.710102073
13	C1 Ryd(3p)	0.000000000	-	0.134398343
14	C1 Val(2p)	1.000000000	-	-0.269794183
15	C1 Ryd(5p)	-0.000000000	-	2.379576268
16	C1 Ryd(4p)	-0.000000000	-	0.689113435
17	C1 Ryd(3p)	-0.000000000	-	0.120713764
18	C1 Ryd(3d)	0.000000000	-	0.926509089
19	C1 Ryd(4d)	0.000000000	-	2.874548966
20	C1 Ryd(3d)	0.000000000	-	0.917489930
21	C1 Ryd(4d)	0.000000000	-	2.866198975
22	C1 Ryd(3d)	0.000000000	-	0.926509089
23	C1 Ryd(4d)	0.000000000	-	2.874548966
24	C1 Ryd(3d)	0.000134614	-	0.934368218
25	C1 Ryd(4d)	0.000002581	-	2.884585336
26	C1 Ryd(3d)	0.000044871	-	0.923116027
27	C1 Ryd(4d)	0.000000860	-	2.872327765

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1 s(100.00%)	0.999999544	α	-10.300300506
2	LP(1)C1 s(99.98%)p0.00(0.00%)d0.00(0.02%)	1.000000000	α	-0.595367194
3	LP(2)C1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.269794183
4	LP(3)C1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.269794183
5	LP*(4)C1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000004	α	0.231748090
6	RY*(1)C1 s(100.00%)	0.000000185	α	8.850960886
7	RY*(2)C1 s(100.00%)	-0.000000000	α	14.712823812
8	RY*(3)C1 s(0.00%)p1.00(100.00%)	-0.000000000	α	2.379576268
9	RY*(4)C1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.689113435
10	RY*(5)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.120713764
11	RY*(6)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	-0.154796082
12	RY*(7)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.391805869
13	RY*(8)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.710102073
14	RY*(9)C1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.134398343
15	RY*(10)C1 s(0.00%)p1.00(100.00%)	-0.000000000	α	2.379576268
16	RY*(11)C1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.689113435
17	RY*(12)C1 s(0.00%)p1.00(100.00%)	-0.000000000	α	0.120713764
18	RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.926509089
19	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.874548966
20	RY*(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.917489930
21	RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.866198975
22	RY*(17)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.926509089
23	RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.874548966
24	RY*(19)C1 s(0.01%)p0.00(0.00%)d99.99(99.99%)	0.000000027	α	0.934571930
25	RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000174	α	2.884622230
26	RY*(21)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000009	α	0.923185109
27	RY*(22)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000058	α	2.872340134
28	CR(1)C1 s(100.00%)	0.999999458	β	-10.271791458
29	LP(1)C1 s(99.98%)p0.00(0.00%)d0.00(0.02%)	1.000000000	β	-0.485551586
30	LP(2)C1 s(0.00%)p1.00(100.00%)	0.000000004	β	0.270699771
31	LP(3)C1 s(0.00%)p1.00(100.00%)	0.000000185	β	8.872593164
32	LP*(4)C1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	-0.000000000	β	14.740699787
33	RY*(1)C1 s(100.00%)	0.000000000	β	-0.072214984
34	RY*(2)C1 s(100.00%)	0.000000000	β	2.444540201
35	RY*(3)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.749149070
36	RY*(4)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.153301354
37	RY*(5)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	-0.123262274
38	RY*(6)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	2.407349243
39	RY*(7)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.722012630
40	RY*(8)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.139715789
41	RY*(9)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	-0.072214984
42	RY*(10)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	2.444540201
43	RY*(11)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.749149070
44	RY*(12)C1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.153301354
45	RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.989841250
46	RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.938085175
47	RY*(15)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.024065047
48	RY*(16)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.974333983
49	RY*(17)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.989841250
50	RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.938085175
51	RY*(19)C1 s(0.01%)p0.00(0.00%)d99.99(99.99%)	0.000000032	β	0.990020601
52	RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000233	β	2.937588380
53	RY*(21)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000011	β	1.012708330
54	RY*(22)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000078	β	2.962085488

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1	181	0.999999544	α	-10.300300506
2	LP(1)C1	182	1.000000000	α	-0.595367194
3	LP(2)C1	183	1.000000000	α	-0.269794183
4	LP(3)C1	184	1.000000000	α	-0.269794183
5	LP*(4)C1	185	0.000000004	α	0.231748090
6	RY*(1)C1	186	0.000000185	α	8.850960886
7	RY*(2)C1	187	-0.000000000	α	14.712823812
8	RY*(3)C1	188	-0.000000000	α	2.379576268
9	RY*(4)C1	189	-0.000000000	α	0.689113435
10	RY*(5)C1	190	0.000000000	α	0.120713764
11	RY*(6)C1	191	0.000000000	α	-0.154796082
12	RY*(7)C1	192	0.000000000	α	2.391805869
13	RY*(8)C1	193	0.000000000	α	0.710102073
14	RY*(9)C1	194	0.000000000	α	0.134398343
15	RY*(10)C1	195	-0.000000000	α	2.379576268
16	RY*(11)C1	196	-0.000000000	α	0.689113435
17	RY*(12)C1	197	-0.000000000	α	0.120713764
18	RY*(13)C1	198	0.000000000	α	0.926509089
19	RY*(14)C1	199	0.000000000	α	2.874548966
20	RY*(15)C1	200	0.000000000	α	0.917489930
21	RY*(16)C1	201	0.000000000	α	2.866198975
22	RY*(17)C1	202	0.000000000	α	0.926509089
23	RY*(18)C1	203	0.000000000	α	2.874548966
24	RY*(19)C1	204	0.000000027	α	0.934571930
25	RY*(20)C1	205	0.000000174	α	2.884622230
26	RY*(21)C1	206	0.000000009	α	0.923185109
27	RY*(22)C1	207	0.000000058	α	2.872340134
28	CR(1)C1	208	0.999999457	β	-10.271791453
29	LP(1)C1	209	0.999999999	β	-0.485551586
30	LP(2)C1	210	0.000000004	β	0.270699771
31	LP(3)C1	211	0.000000185	β	8.872593164
32	LP*(4)C1	212	-0.000000000	β	14.740699787
33	RY*(1)C1	213	0.000000000	β	-0.072214984
34	RY*(2)C1	214	0.000000000	β	2.444540201
35	RY*(3)C1	215	0.000000000	β	0.749149070
36	RY*(4)C1	216	0.000000000	β	0.153301354
37	RY*(5)C1	217	0.000000000	β	-0.123262274
38	RY*(6)C1	218	0.000000000	β	2.407349243
39	RY*(7)C1	219	0.000000000	β	0.722012630
40	RY*(8)C1	220	0.000000000	β	0.139715789
41	RY*(9)C1	221	0.000000000	β	-0.072214984
42	RY*(10)C1	222	0.000000000	β	2.444540201
43	RY*(11)C1	223	0.000000000	β	0.749149070
44	RY*(12)C1	224	0.000000000	β	0.153301354
45	RY*(13)C1	225	0.000000000	β	0.989841250
46	RY*(14)C1	226	0.000000000	β	2.938085175
47	RY*(15)C1	227	0.000000000	β	1.024065047
48	RY*(16)C1	228	0.000000000	β	2.974333983
49	RY*(17)C1	229	0.000000000	β	0.989841250
50	RY*(18)C1	230	0.000000000	β	2.938085175
51	RY*(19)C1	231	0.000000032	β	0.990020601
52	RY*(20)C1	232	0.000000233	β	2.937588380
53	RY*(21)C1	233	0.000000011	β	1.012708330
54	RY*(22)C1	234	0.000000078	β	2.962085488

IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ