WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method	B3LYP
Stoichiometry	Cl(2)
Symmetry	OH
Basis	6-311+G(2d,p)
UB3LYP Energy	-460.167054967 Hartree
Dipole Moment	0.0000 Debye
Server	class (33768)
CPU time	2 sec

Atom	Symbol	Charge
1	Cl	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1G	1	α	-101.60567
2	A1G	1	α	-9.51607
3	T1U	1	α	-7.29182
4	T1U	1	α	-7.26824
5	T1U	1	α	-7.26824
6	-	1	α	-0.85152
7	-	1	α	-0.41372
8	-	1	α	-0.35881
9	-	1	α	-0.35881
10	-	0	α	0.02422
11	-	0	α	0.06593
12	-	0	α	0.0704
13	-	0	α	0.0704
14	-	0	α	0.38511
15	T2G	0	α	0.39623
16	T2G	0	α	0.39623
17	-	0	α	0.42121
18	T2G	0	α	0.434
19	-	0	α	0.434
20	-	0	α	0.44249
21	-	0	α	0.44249
22	-	0	α	0.77538
23	T1U	0	α	2.16096
24	T1U	0	α	2.20475
25	T1U	0	α	2.20475
26	-	0	α	2.26079
27	T2G	0	α	2.27201
28	T2G	0	α	2.27201
29	T2G	0	α	2.3079
30	-	0	α	2.3079
31	A1G	0	α	9.41959
32	T1U	0	α	25.66982
33	T1U	0	α	25.70901
34	T1U	0	α	25.70901
35	A1G	0	α	215.36144
36	A1G	1	β	-101.59884
37	A1G	1	β	-9.50944
38	T1U	1	β	-7.26963
39	T1U	1	β	-7.26427
40	T1U	1	β	-7.26427
41	-	1	β	-0.79785
42	-	1	β	-0.34277
43	-	1	β	-0.34277
44	-	0	β	-0.25231
45	A1G	0	β	0.02759
46	-	0	β	0.07067
47	-	0	β	0.07067
48	-	0	β	0.07238
49	T2G	0	β	0.44089
50	-	0	β	0.44089
51	T2G	0	β	0.44519
52	T2G	0	β	0.44519
53	-	0	β	0.44646
54	-	0	β	0.44646
55	-	0	β	0.44926
56	-	0	β	0.45268
57	-	0	β	0.7952
58	T1U	0	β	2.21332
59	T1U	0	β	2.21393
60	T1U	0	β	2.21393
61	T2G	0	β	2.30556
62	T2G	0	β	2.30556
63	EG	0	β	2.3063
64	T2G	0	β	2.31198
65	EG	0	β	2.31198
66	A1G	0	β	9.43343
67	T1U	0	β	25.70159
68	T1U	0	β	25.71482
69	T1U	0	β	25.71482
70	A1G	0	β	215.36773
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	Cl	-0.50000

Atom	Symbol	Charge
1	Cl	0.50000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	Cl1 Cor(1S)	1.000000000	-	-101.602956128
2	Cl1 Cor(2S)	0.999999002	-	-9.515403505
3	Cl1 Val(3S)	0.998751122	-	-0.853295220
4	Cl1 Ryd(4S)	0.000018646	-	0.362533646
5	Cl1 Ryd(6S)	0.000000000	-	103.310496951
6	Cl1 Ryd(5S)	0.000000020	-	8.408100216
7	Cl1 Ryd(7S)	0.000000000	-	113.500033163
8	Cl1 Cor(2p)	0.999999910	-	-7.268234852
9	Cl1 Val(3p)	0.999998689	-	-0.358812063
10	Cl1 Ryd(4p)	0.000001318	-	0.220400186
11	Cl1 Ryd(5p)	0.000000081	-	2.338826986
12	Cl1 Ryd(7p)	0.000000000	-	23.106656826
13	Cl1 Ryd(6p)	0.000000003	-	2.760777513
14	Cl1 Cor(2p)	0.999999743	-	-7.291816523
15	Cl1 Val(3p)	0.999191052	-	-0.413219232
16	Cl1 Ryd(4p)	0.000809052	-	0.200755471
17	Cl1 Ryd(5p)	0.000000145	-	2.293406822
18	Cl1 Ryd(7p)	0.000000000	-	23.073314478
19	Cl1 Ryd(6p)	0.000000007	-	2.749949785
20	Cl1 Cor(2p)	0.999999910	-	-7.268234852
21	Cl1 Val(3p)	0.999998689	-	-0.358812063
22	Cl1 Ryd(4p)	0.000001318	-	0.220400186
23	Cl1 Ryd(5p)	0.000000081	-	2.338826986
24	Cl1 Ryd(7p)	0.000000000	-	23.106656826
25	Cl1 Ryd(6p)	0.000000003	-	2.760777513
26	Cl1 Ryd(3d)	0.000000000	-	0.434616773
27	Cl1 Ryd(4d)	0.000000000	-	2.233624347
28	Cl1 Ryd(3d)	0.000000000	-	0.473962688
29	Cl1 Ryd(4d)	0.000000000	-	2.267935602
30	Cl1 Ryd(3d)	0.000000000	-	0.434616773
31	Cl1 Ryd(4d)	0.000000000	-	2.233624347
32	Cl1 Ryd(3d)	0.000922682	-	0.434593153
33	Cl1 Ryd(4d)	0.000000726	-	2.233686022
34	Cl1 Ryd(3d)	0.000307561	-	0.460839510
35	Cl1 Ryd(4d)	0.000000242	-	2.256519075

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)Cl1 s(100.00%)	1.000000000	α	-101.602956128
2	CR(2)Cl1 s(100.00%)	0.999999002	α	-9.515403505
3	CR(3)Cl1 s(0.00%)p1.00(100.00%)	0.999999910	α	-7.268234852
4	CR(4)Cl1 s(0.00%)p1.00(100.00%)	0.999999743	α	-7.291816523
5	CR(5)Cl1 s(0.00%)p1.00(100.00%)	0.999999910	α	-7.268234852
6	LP(1)Cl1 s(99.88%)p0.00(0.00%)d0.00(0.12%)	1.000000000	α	-0.854890795
7	LP(2)Cl1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.358812807
8	LP(3)Cl1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.413716301
9	LP(4)Cl1 s(0.00%)p1.00(100.00%)	1.000000000	α	-0.358812807
10	RY*(1)Cl1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	α	0.362556352
11	RY*(2)Cl1 s(100.00%)	0.000000000	α	103.310496951
12	RY*(3)Cl1 s(100.00%)	0.000000020	α	8.408100214
13	RY*(4)Cl1 s(100.00%)	0.000000000	α	113.500033163
14	RY*(5)Cl1 s(0.00%)p1.00(100.00%)	0.000000009	α	0.220400943
15	RY*(6)Cl1 s(0.00%)p1.00(100.00%)	0.000000081	α	2.338826986
16	RY*(7)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	α	23.106656825
17	RY*(8)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.760777501
18	RY*(9)Cl1 s(0.00%)p1.00(100.00%)	0.000000105	α	0.201252998
19	RY*(10)Cl1 s(0.00%)p1.00(100.00%)	0.000000145	α	2.293406824
20	RY*(11)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	α	23.073314413
21	RY*(12)Cl1 s(0.00%)p1.00(100.00%)	0.000000006	α	2.749949391
22	RY*(13)Cl1 s(0.00%)p1.00(100.00%)	0.000000009	α	0.220400943
23	RY*(14)Cl1 s(0.00%)p1.00(100.00%)	0.000000081	α	2.338826986
24	RY*(15)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	α	23.106656825
25	RY*(16)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	α	2.760777501
26	RY*(17)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.434616773
27	RY*(18)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.233624347
28	RY*(19)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.473962688
29	RY*(20)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.267935602
30	RY*(21)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	0.434616773
31	RY*(22)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	2.233624347
32	RY*(23)Cl1 s(0.09%)p0.00(0.00%)d99.99(99.91%)	0.000000009	α	0.435783921
33	RY*(24)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000725	α	2.233686668
34	RY*(25)Cl1 s(0.03%)p0.00(0.00%)d99.99(99.97%)	0.000000003	α	0.461220752
35	RY*(26)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000242	α	2.256519290
36	CR(1)Cl1 s(100.00%)	1.000000000	β	-101.596157146
37	CR(2)Cl1 s(100.00%)	0.999999602	β	-9.508919507
38	CR(3)Cl1 s(0.00%)p1.00(100.00%)	0.999999913	β	-7.264262990
39	CR(4)Cl1 s(0.00%)p1.00(100.00%)	0.999999502	β	-7.269625185
40	CR(5)Cl1 s(0.00%)p1.00(100.00%)	0.999999913	β	-7.264262990
41	LP(1)Cl1 s(99.88%)p0.00(0.00%)d0.00(0.12%)	1.000000000	β	-0.801053127
42	LP(2)Cl1 s(0.00%)p1.00(100.00%)	1.000000000	β	-0.342770746
43	LP(3)Cl1 s(0.00%)p1.00(100.00%)	1.000000000	β	-0.342770746
44	LP(4)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	β	0.375520048
45	RY*(1)Cl1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	103.319238300
46	RY*(2)Cl1 s(100.00%)	0.000000020	β	8.420411654
47	RY*(3)Cl1 s(100.00%)	-0.000000000	β	113.508747083
48	RY*(4)Cl1 s(100.00%)	0.000000026	β	0.224114743
49	RY*(5)Cl1 s(0.00%)p1.00(100.00%)	0.000000060	β	2.347936256
50	RY*(6)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	β	23.111629337
51	RY*(7)Cl1 s(0.00%)p1.00(100.00%)	0.000000001	β	2.762197844
52	RY*(8)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	β	-0.250833699
53	RY*(9)Cl1 s(0.00%)p1.00(100.00%)	0.000000035	β	0.227440322
54	RY*(10)Cl1 s(0.00%)p1.00(100.00%)	0.000000460	β	2.346864647
55	RY*(11)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	β	23.100721370
56	RY*(12)Cl1 s(0.00%)p1.00(100.00%)	0.000000002	β	2.760048918
57	RY*(13)Cl1 s(0.00%)p1.00(100.00%)	0.000000026	β	0.224114743
58	RY*(14)Cl1 s(0.00%)p1.00(100.00%)	0.000000060	β	2.347936256
59	RY*(15)Cl1 s(0.00%)p1.00(100.00%)	0.000000000	β	23.111629337
60	RY*(16)Cl1 s(0.00%)p1.00(100.00%)	0.000000001	β	2.762197844
61	RY*(17)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.486077830
62	RY*(18)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.264681738
63	RY*(19)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.481134712
64	RY*(20)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.271739932
65	RY*(21)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	0.486077830
66	RY*(22)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	2.264681738
67	RY*(23)Cl1 s(0.09%)p0.00(0.00%)d99.99(99.91%)	0.000000096	β	0.490533630
68	RY*(24)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000188	β	2.266935841
69	RY*(25)Cl1 s(0.03%)p0.00(0.00%)d99.99(99.97%)	0.000000032	β	0.484268086
70	RY*(26)Cl1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000063	β	2.270138568

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)Cl1	995	1.000000000	α	-101.602956128
2	CR(2)Cl1	996	0.999999002	α	-9.515403505
3	CR(3)Cl1	997	0.999999910	α	-7.268234852
4	CR(4)Cl1	998	0.999999743	α	-7.291816523
5	CR(5)Cl1	999	0.999999910	α	-7.268234852
6	LP(1)Cl1	1000	1.000000000	α	-0.854890795
7	LP(2)Cl1	1001	1.000000000	α	-0.358812807
8	LP(3)Cl1	1002	1.000000000	α	-0.413716301
9	LP(4)Cl1	1003	1.000000000	α	-0.358812807
10	RY*(1)Cl1	1004	0.000000000	α	0.362556352
11	RY*(2)Cl1	1005	0.000000000	α	103.310496951
12	RY*(3)Cl1	1006	0.000000020	α	8.408100214
13	RY*(4)Cl1	1007	0.000000000	α	113.500033163
14	RY*(5)Cl1	1008	0.000000009	α	0.220400943
15	RY*(6)Cl1	1009	0.000000081	α	2.338826986
16	RY*(7)Cl1	1010	0.000000000	α	23.106656825
17	RY*(8)Cl1	1011	0.000000000	α	2.760777501
18	RY*(9)Cl1	1012	0.000000105	α	0.201252998
19	RY*(10)Cl1	1013	0.000000145	α	2.293406824
20	RY*(11)Cl1	1014	0.000000000	α	23.073314413
21	RY*(12)Cl1	1015	0.000000006	α	2.749949391
22	RY*(13)Cl1	1016	0.000000009	α	0.220400943
23	RY*(14)Cl1	1017	0.000000081	α	2.338826986
24	RY*(15)Cl1	1018	0.000000000	α	23.106656825
25	RY*(16)Cl1	1019	0.000000000	α	2.760777501
26	RY*(17)Cl1	1020	0.000000000	α	0.434616773
27	RY*(18)Cl1	1021	0.000000000	α	2.233624347
28	RY*(19)Cl1	1022	0.000000000	α	0.473962688
29	RY*(20)Cl1	1023	0.000000000	α	2.267935602
30	RY*(21)Cl1	1024	0.000000000	α	0.434616773
31	RY*(22)Cl1	1025	0.000000000	α	2.233624347
32	RY*(23)Cl1	1026	0.000000009	α	0.435783921
33	RY*(24)Cl1	1027	0.000000725	α	2.233686668
34	RY*(25)Cl1	1028	0.000000003	α	0.461220752
35	RY*(26)Cl1	1029	0.000000242	α	2.256519290
36	CR(1)Cl1	1030	1.000000000	β	-101.596157146
37	CR(2)Cl1	1031	0.999999602	β	-9.508919507
38	CR(3)Cl1	1032	0.999999913	β	-7.264262990
39	CR(4)Cl1	1033	0.999999502	β	-7.269625185
40	CR(5)Cl1	1034	0.999999913	β	-7.264262990
41	LP(1)Cl1	1035	1.000000000	β	-0.801053127
42	LP(2)Cl1	1036	1.000000000	β	-0.342770746
43	LP(3)Cl1	1037	1.000000000	β	-0.342770746
44	LP(4)Cl1	1038	0.000000000	β	0.375520048
45	RY*(1)Cl1	1039	0.000000000	β	103.319238300
46	RY*(2)Cl1	1040	0.000000020	β	8.420411654
47	RY*(3)Cl1	1041	-0.000000000	β	113.508747083
48	RY*(4)Cl1	1042	0.000000026	β	0.224114743
49	RY*(5)Cl1	1043	0.000000060	β	2.347936256
50	RY*(6)Cl1	1044	0.000000000	β	23.111629337
51	RY*(7)Cl1	1045	0.000000001	β	2.762197844
52	RY*(8)Cl1	1046	0.000000000	β	-0.250833699
53	RY*(9)Cl1	1047	0.000000035	β	0.227440322
54	RY*(10)Cl1	1048	0.000000460	β	2.346864647
55	RY*(11)Cl1	1049	0.000000000	β	23.100721370
56	RY*(12)Cl1	1050	0.000000002	β	2.760048918
57	RY*(13)Cl1	1051	0.000000026	β	0.224114743
58	RY*(14)Cl1	1052	0.000000060	β	2.347936256
59	RY*(15)Cl1	1053	0.000000000	β	23.111629337
60	RY*(16)Cl1	1054	0.000000001	β	2.762197844
61	RY*(17)Cl1	1055	0.000000000	β	0.486077830
62	RY*(18)Cl1	1056	0.000000000	β	2.264681738
63	RY*(19)Cl1	1057	0.000000000	β	0.481134712
64	RY*(20)Cl1	1058	0.000000000	β	2.271739932
65	RY*(21)Cl1	1059	0.000000000	β	0.486077830
66	RY*(22)Cl1	1060	0.000000000	β	2.264681738
67	RY*(23)Cl1	1061	0.000000096	β	0.490533630
68	RY*(24)Cl1	1062	0.000000188	β	2.266935841
69	RY*(25)Cl1	1063	0.000000032	β	0.484268086
70	RY*(26)Cl1	1064	0.000000063	β	2.270138568

The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown