WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	O₂(3)
Symmetry	D*H
Basis	6-311+G(2d,p)
UB3LYP Energy	-150.374659451 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331815)
CPU time	1.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	43.2824066	1.44374567955
c	43.2824066	1.44374567955

Partial Charges

Atom	Symbol	Charge
1	O	0.000000
2	O	0.000000

Molecular Orbitals

Display Range		- / 108
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	1	-19.29462 Hartree
2	SGU	1	-19.29444 Hartree
3	SGG	1	-1.31925 Hartree
4	SGU	1	-0.85056 Hartree
5	PIU	1	-0.57580 Hartree
6	PIU	1	-0.57580 Hartree
7	SGG	1	-0.56477 Hartree
8	PIG	1	-0.32169 Hartree
9	PIG	1	-0.32169 Hartree
10	SGG	0	0.07912 Hartree
11	SGU	0	0.08051 Hartree
12	PIU	0	0.12668 Hartree
13	PIU	0	0.12668 Hartree
14	SGG	0	0.19102 Hartree
15	PIG	0	0.20233 Hartree
16	PIG	0	0.20233 Hartree
17	SGU	0	0.23961 Hartree
18	SGU	0	0.33406 Hartree
19	SGU	0	0.89368 Hartree
20	PIU	0	0.91774 Hartree
21	PIU	0	0.91774 Hartree
22	SGG	0	0.93210 Hartree
23	PIG	0	0.99467 Hartree
24	PIG	0	0.99467 Hartree
25	SGG	0	1.13901 Hartree
26	DLTG	0	1.19941 Hartree
27	DLTG	0	1.19943 Hartree
28	PIU	0	1.27839 Hartree
29	PIU	0	1.27839 Hartree
30	SGU	0	1.46829 Hartree
31	DLTU	0	1.59343 Hartree
32	DLTU	0	1.59347 Hartree
33	SGG	0	2.18908 Hartree
34	PIG	0	2.21127 Hartree
35	PIG	0	2.21127 Hartree
36	SGU	0	2.47449 Hartree
37	PIU	0	4.68288 Hartree
38	PIU	0	4.68288 Hartree
39	SGG	0	4.71116 Hartree
40	PIG	0	4.93074 Hartree
41	PIG	0	4.93074 Hartree
42	SGU	0	6.16852 Hartree
43	DLTG	0	6.47910 Hartree
44	DLTG	0	6.47913 Hartree
45	DLTU	0	6.60514 Hartree
46	DLTU	0	6.60517 Hartree
47	PIU	0	6.70574 Hartree
48	PIU	0	6.70574 Hartree
49	PIG	0	6.74855 Hartree
50	PIG	0	6.74855 Hartree
51	SGG	0	6.90628 Hartree
52	SGU	0	7.05905 Hartree
53	SGG	0	49.65985 Hartree
54	SGU	0	49.70916 Hartree
55	SGG	1	-19.26397 Hartree
56	SGU	1	-19.26365 Hartree
57	SGG	1	-1.26202 Hartree
58	SGU	1	-0.76148 Hartree
59	SGG	1	-0.52459 Hartree
60	PIU	1	-0.47344 Hartree
61	PIU	1	-0.47344 Hartree
62	PIG	0	-0.12880 Hartree
63	PIG	0	-0.12880 Hartree
64	SGG	0	0.08545 Hartree
65	SGU	0	0.09101 Hartree
66	PIU	0	0.13544 Hartree
67	PIU	0	0.13544 Hartree
68	SGG	0	0.19056 Hartree
69	PIG	0	0.21470 Hartree
70	PIG	0	0.21470 Hartree
71	SGU	0	0.27764 Hartree
72	SGU	0	0.34083 Hartree
73	SGU	0	0.90498 Hartree
74	SGG	0	0.94199 Hartree
75	PIU	0	0.95943 Hartree
76	PIU	0	0.95943 Hartree
77	PIG	0	1.04078 Hartree
78	PIG	0	1.04078 Hartree
79	SGG	0	1.16639 Hartree
80	DLTG	0	1.24230 Hartree
81	DLTG	0	1.24232 Hartree
82	PIU	0	1.30883 Hartree
83	PIU	0	1.30883 Hartree
84	SGU	0	1.50522 Hartree
85	DLTU	0	1.65408 Hartree
86	DLTU	0	1.65411 Hartree
87	SGG	0	2.22307 Hartree
88	PIG	0	2.24622 Hartree
89	PIG	0	2.24622 Hartree
90	SGU	0	2.49413 Hartree
91	SGG	0	4.73119 Hartree
92	PIU	0	4.75772 Hartree
93	PIU	0	4.75772 Hartree
94	PIG	0	5.00829 Hartree
95	PIG	0	5.00829 Hartree
96	SGU	0	6.19978 Hartree
97	DLTG	0	6.59478 Hartree
98	DLTG	0	6.59480 Hartree
99	DLTU	0	6.72060 Hartree
100	DLTU	0	6.72063 Hartree
101	PIU	0	6.76821 Hartree
102	PIU	0	6.76821 Hartree
103	PIG	0	6.81315 Hartree
104	PIG	0	6.81315 Hartree
105	SGG	0	6.94746 Hartree
106	SGU	0	7.10467 Hartree
107	SGG	0	49.69017 Hartree
108	SGU	0	49.73952 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	O	-0.50000
2	O	-0.50000

Natural Population Analysis

Atom	Symbol	Charge
1	O	0.50000
2	O	0.50000

Natural Atomic Orbitals

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	O1 Cor(1s)	0.999997731	-19.294213984 Hartree
2	O1 Val(2s)	0.907249060	-0.904656572 Hartree
3	O1 Ryd(3s)	0.007076550	0.691005305 Hartree
4	O1 Ryd(4s)	0.000143967	1.606656866 Hartree
5	O1 Ryd(5s)	0.000000058	48.437970367 Hartree
6	O1 Val(2p)	0.996486541	-0.444244691 Hartree
7	O1 Ryd(3p)	0.002281948	0.554468383 Hartree
8	O1 Ryd(4p)	0.000002194	1.983197028 Hartree
9	O1 Ryd(5p)	0.000000225	3.402705976 Hartree
10	O1 Val(2p)	0.996486541	-0.444244691 Hartree
11	O1 Ryd(3p)	0.002281948	0.554468383 Hartree
12	O1 Ryd(4p)	0.000002194	1.983197028 Hartree
13	O1 Ryd(5p)	0.000000225	3.402705976 Hartree
14	O1 Val(2p)	0.580232758	-0.321835757 Hartree
15	O1 Ryd(3p)	0.002559208	0.862955510 Hartree
16	O1 Ryd(4p)	0.000009265	2.957467459 Hartree
17	O1 Ryd(5p)	0.000001650	3.310178669 Hartree
18	O1 Ryd(3d)	0.000000000	1.577124728 Hartree
19	O1 Ryd(4d)	0.000000000	6.361470200 Hartree
20	O1 Ryd(3d)	0.001223674	1.872188254 Hartree
21	O1 Ryd(4d)	0.000005417	6.582435853 Hartree
22	O1 Ryd(3d)	0.001223674	1.872188254 Hartree
23	O1 Ryd(4d)	0.000005417	6.582435853 Hartree
24	O1 Ryd(4d)	0.000000000	1.577103723 Hartree
25	O1 Ryd(3d)	0.000000000	6.361438052 Hartree
26	O1 Ryd(3d)	0.002722036	2.248390408 Hartree
27	O1 Ryd(4d)	0.000007717	6.861756174 Hartree
28	O2 Cor(1s)	0.999997731	-19.294213984 Hartree
29	O2 Val(2s)	0.907249060	-0.904656572 Hartree
30	O2 Ryd(3s)	0.007076550	0.691005305 Hartree
31	O2 Ryd(4s)	0.000143967	1.606656866 Hartree
32	O2 Ryd(5s)	0.000000058	48.437970367 Hartree
33	O2 Val(2p)	0.996486541	-0.444244691 Hartree
34	O2 Ryd(3p)	0.002281948	0.554468383 Hartree
35	O2 Ryd(4p)	0.000002194	1.983197028 Hartree
36	O2 Ryd(5p)	0.000000225	3.402705976 Hartree
37	O2 Val(2p)	0.996486541	-0.444244691 Hartree
38	O2 Ryd(3p)	0.002281948	0.554468383 Hartree
39	O2 Ryd(4p)	0.000002194	1.983197028 Hartree
40	O2 Ryd(5p)	0.000000225	3.402705976 Hartree
41	O2 Val(2p)	0.580232758	-0.321835757 Hartree
42	O2 Ryd(3p)	0.002559208	0.862955510 Hartree
43	O2 Ryd(4p)	0.000009265	2.957467460 Hartree
44	O2 Ryd(5p)	0.000001650	3.310178669 Hartree
45	O2 Ryd(3d)	0.000000000	1.577124728 Hartree
46	O2 Ryd(4d)	0.000000000	6.361470200 Hartree
47	O2 Ryd(3d)	0.001223674	1.872188254 Hartree
48	O2 Ryd(4d)	0.000005417	6.582435853 Hartree
49	O2 Ryd(3d)	0.001223674	1.872188254 Hartree
50	O2 Ryd(4d)	0.000005417	6.582435853 Hartree
51	O2 Ryd(3d)	0.000000000	1.577103723 Hartree
52	O2 Ryd(4d)	0.000000000	6.361438052 Hartree
53	O2 Ryd(3d)	0.002722036	2.248390408 Hartree
54	O2 Ryd(4d)	0.000007717	6.861756174 Hartree

Natural Hybrid Orbitals

Display Range		- / 108
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)O1 s(100.00%)	0.999997731	-19.294213984 Hartree
2	CR(1)O2 s(100.00%)	0.999997731	-19.294213984 Hartree
3	LP(1)O1 s(81.76%)p0.22(18.20%)d0.00(0.04%)	0.999437642	-0.850627824 Hartree
4	LP(2)O1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.997352252	-0.445326567 Hartree
5	LP(3)O1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.997352252	-0.445326567 Hartree
6	LP(1)O2 s(81.76%)p0.22(18.20%)d0.00(0.04%)	0.999437642	-0.850627824 Hartree
7	LP(2)O2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.997352252	-0.445326567 Hartree
8	LP(3)O2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.997352252	-0.445326567 Hartree
9	BD(1)O1(O2) 1s(19.38%)p4.14(80.15%)d0.02(0.47%)	0.500000127	-0.353930048 Hartree
10	BD(1)O2(O1) 2s(19.38%)p4.14(80.15%)d0.02(0.47%)	0.500000127	-0.353930048 Hartree
11	RY(1)O1 s(0.00%)p1.00(77.07%)d0.30(22.93%)	0.002647748	0.838183342 Hartree
12	RY(2)O1 s(0.00%)p1.00(77.07%)d0.30(22.93%)	0.002647748	0.838183342 Hartree
13	RY(3)O1 s(81.09%)p0.22(18.24%)d0.01(0.67%)	0.000562684	0.685475067 Hartree
14	RY(4)O1 s(38.52%)p1.39(53.41%)d0.21(8.07%)	0.000000000	3.878578248 Hartree
15	RY(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.970249296 Hartree
16	RY(6)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.402508258 Hartree
17	RY(7)O1 s(75.87%)p0.31(23.38%)d0.01(0.76%)	0.000000000	22.214143792 Hartree
18	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.970249296 Hartree
19	RY(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.402508258 Hartree
20	RY(10)O1 s(22.36%)p2.85(63.76%)d0.62(13.89%)	0.000000000	8.493806121 Hartree
21	RY(11)O1 s(12.72%)p2.21(28.14%)d4.65(59.14%)	0.000000822	1.799910899 Hartree
22	RY(12)O1 s(44.26%)p1.21(53.71%)d0.05(2.04%)	0.000000000	20.080856104 Hartree
23	RY(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.577124728 Hartree
24	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.361470200 Hartree
25	RY(15)O1 s(0.00%)p1.00(22.90%)d3.37(77.10%)	0.000000000	1.635368974 Hartree
26	RY(16)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	6.549767501 Hartree
27	RY(17)O1 s(0.00%)p1.00(22.90%)d3.37(77.10%)	0.000000000	1.635368974 Hartree
28	RY(18)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	6.549767501 Hartree
29	RY(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.577103723 Hartree
30	RY(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.361438052 Hartree
31	RY(21)O1 s(22.84%)p2.49(56.82%)d0.89(20.35%)	0.000000995	3.465983039 Hartree
32	RY(22)O1 s(1.22%)p3.45(4.20%)d77.71(94.58%)	0.000000000	6.335693030 Hartree
33	RY(1)O2 s(0.00%)p1.00(77.07%)d0.30(22.93%)	0.002647748	0.838183342 Hartree
34	RY(2)O2 s(0.00%)p1.00(77.07%)d0.30(22.93%)	0.002647748	0.838183342 Hartree
35	RY(3)O2 s(81.09%)p0.22(18.24%)d0.01(0.67%)	0.000562684	0.685475067 Hartree
36	RY(4)O2 s(33.20%)p1.64(54.33%)d0.38(12.47%)	0.000000000	3.017702805 Hartree
37	RY(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.970249297 Hartree
38	RY(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.402508258 Hartree
39	RY(7)O2 s(99.47%)p0.00(0.12%)d0.00(0.41%)	0.000000000	48.324860961 Hartree
40	RY(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.970249297 Hartree
41	RY(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	3.402508258 Hartree
42	RY(10)O2 s(44.87%)p1.06(47.37%)d0.17(7.76%)	0.000000000	1.702313075 Hartree
43	RY(11)O2 s(12.72%)p2.21(28.14%)d4.65(59.14%)	0.000000822	1.799910870 Hartree
44	RY(12)O2 s(4.57%)p20.47(93.50%)d0.42(1.93%)	0.000000000	1.431039403 Hartree
45	RY(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.577124728 Hartree
46	RY(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.361470200 Hartree
47	RY(15)O2 s(0.00%)p1.00(22.90%)d3.37(77.10%)	0.000000000	1.635368974 Hartree
48	RY(16)O2 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	6.549767501 Hartree
49	RY(17)O2 s(0.00%)p1.00(22.90%)d3.37(77.10%)	0.000000000	1.635368974 Hartree
50	RY(18)O2 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	6.549767501 Hartree
51	RY(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.577103723 Hartree
52	RY(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.361438052 Hartree
53	RY(21)O2 s(22.84%)p2.49(56.82%)d0.89(20.35%)	0.000000995	3.465983072 Hartree
54	RY(22)O2 s(0.11%)p28.77(3.12%)d99.99(96.77%)	0.000000000	6.527161049 Hartree
55	CR(1)O1 s(100.00%)	0.999997776	-19.263347127 Hartree
56	CR(1)O2 s(100.00%)	0.999997776	-19.263347127 Hartree
57	LP(1)O1 s(81.76%)p0.22(18.20%)d0.00(0.04%)	0.999025079	-0.760170544 Hartree
58	LP(2)O1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.999025079	-0.760170544 Hartree
59	LP(3)O1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.500000000	-0.291162526 Hartree
60	LP(1)O2 s(81.76%)p0.22(18.20%)d0.00(0.04%)	0.500000000	-0.291162526 Hartree
61	LP(2)O2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.500000000	-0.291162526 Hartree
62	LP(3)O2 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.500000000	-0.291162526 Hartree
63	BD(1)O1(O2) 1s(19.38%)p4.14(80.15%)d0.02(0.47%)	0.500000015	-0.325254903 Hartree
64	BD(1)O2(O1) 2s(19.38%)p4.14(80.15%)d0.02(0.47%)	0.500000015	-0.325254903 Hartree
65	RY(1)O1 s(0.00%)p1.00(77.07%)d0.30(22.93%)	0.000975007	0.645927435 Hartree
66	RY(2)O1 s(0.00%)p1.00(77.07%)d0.30(22.93%)	0.000001529	4.223724042 Hartree
67	RY(3)O1 s(81.09%)p0.22(18.24%)d0.01(0.67%)	0.000000000	4.056019422 Hartree
68	RY(4)O1 s(38.52%)p1.39(53.41%)d0.21(8.07%)	0.000000000	37.131959878 Hartree
69	RY(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.600372414 Hartree
70	RY(6)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.027769116 Hartree
71	RY(7)O1 s(75.87%)p0.31(23.38%)d0.01(0.76%)	0.000000000	3.440509042 Hartree
72	RY(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.600372414 Hartree
73	RY(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.027769116 Hartree
74	RY(10)O1 s(22.36%)p2.85(63.76%)d0.62(13.89%)	0.000000000	3.440509042 Hartree
75	RY(11)O1 s(12.72%)p2.21(28.14%)d4.65(59.14%)	0.000000000	9.835911402 Hartree
76	RY(12)O1 s(44.26%)p1.21(53.71%)d0.05(2.04%)	0.000000000	2.001038662 Hartree
77	RY(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.643599762 Hartree
78	RY(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.462327764 Hartree
79	RY(15)O1 s(0.00%)p1.00(22.90%)d3.37(77.10%)	0.000000000	1.909200600 Hartree
80	RY(16)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	6.638578477 Hartree
81	RY(17)O1 s(0.00%)p1.00(22.90%)d3.37(77.10%)	0.000000000	1.909200600 Hartree
82	RY(18)O1 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	6.638578477 Hartree
83	RY(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.643583614 Hartree
84	RY(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.462300001 Hartree
85	RY(21)O1 s(22.84%)p2.49(56.82%)d0.89(20.35%)	0.000000593	2.772116569 Hartree
86	RY(22)O1 s(1.22%)p3.45(4.20%)d77.71(94.58%)	0.000000000	6.461243012 Hartree
87	RY(1)O2 s(0.00%)p1.00(77.07%)d0.30(22.93%)	0.000975007	0.645927435 Hartree
88	RY(2)O2 s(0.00%)p1.00(77.07%)d0.30(22.93%)	0.000001529	4.223723991 Hartree
89	RY(3)O2 s(81.09%)p0.22(18.24%)d0.01(0.67%)	0.000000000	3.602033247 Hartree
90	RY(4)O2 s(33.20%)p1.64(54.33%)d0.38(12.47%)	0.000000000	44.265320182 Hartree
91	RY(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.600372414 Hartree
92	RY(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.027769116 Hartree
93	RY(7)O2 s(99.47%)p0.00(0.12%)d0.00(0.41%)	0.000000000	3.440509042 Hartree
94	RY(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	0.600372414 Hartree
95	RY(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	2.027769116 Hartree
96	RY(10)O2 s(44.87%)p1.06(47.37%)d0.17(7.76%)	0.000000000	3.440509042 Hartree
97	RY(11)O2 s(12.72%)p2.21(28.14%)d4.65(59.14%)	0.000000000	4.402984915 Hartree
98	RY(12)O2 s(4.57%)p20.47(93.50%)d0.42(1.93%)	0.000000000	2.635633512 Hartree
99	RY(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.643599762 Hartree
100	RY(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.462327764 Hartree
101	RY(15)O2 s(0.00%)p1.00(22.90%)d3.37(77.10%)	0.000000000	1.909200600 Hartree
102	RY(16)O2 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	6.638578477 Hartree
103	RY(17)O2 s(0.00%)p1.00(22.90%)d3.37(77.10%)	0.000000000	1.909200600 Hartree
104	RY(18)O2 s(0.00%)p1.00(0.09%)d99.99(99.91%)	0.000000000	6.638578477 Hartree
105	RY(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.643583614 Hartree
106	RY(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	6.462300001 Hartree
107	RY(21)O2 s(22.84%)p2.49(56.82%)d0.89(20.35%)	0.000000593	2.772116550 Hartree
108	RY(22)O2 s(0.11%)p28.77(3.12%)d99.99(96.77%)	0.000000000	4.580200589 Hartree

Natural Bond Orbitals

Display Range		- / 108
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)O1	563	0.999997731	-19.294213984 Hartree
2	CR(1)O2	564	0.999997731	-19.294213984 Hartree
3	LP(1)O1	565	0.999437642	-0.850627824 Hartree
4	LP(2)O1	566	0.997352252	-0.445326567 Hartree
5	LP(3)O1	567	0.997352252	-0.445326567 Hartree
6	LP(1)O2	568	0.999437642	-0.850627824 Hartree
7	LP(2)O2	569	0.997352252	-0.445326567 Hartree
8	LP(3)O2	570	0.997352252	-0.445326567 Hartree
9	BD(1)O1-O2	571, 572	1.000000000	-1.032125187 Hartree
10	BD*(1)O1-O2		0.000000254	0.324265090 Hartree
11	RY(1)O1	573	0.002647748	0.838183342 Hartree
12	RY(2)O1	574	0.002647748	0.838183342 Hartree
13	RY(3)O1	575	0.000562684	0.685475067 Hartree
14	RY(4)O1	576	0.000000000	3.878578248 Hartree
15	RY(5)O1	577	0.000000000	1.970249296 Hartree
16	RY(6)O1	578	0.000000000	3.402508258 Hartree
17	RY(7)O1	579	0.000000000	22.214143792 Hartree
18	RY(8)O1	580	0.000000000	1.970249296 Hartree
19	RY(9)O1	581	0.000000000	3.402508258 Hartree
20	RY(10)O1	582	0.000000000	8.493806121 Hartree
21	RY(11)O1	583	0.000000822	1.799910899 Hartree
22	RY(12)O1	584	0.000000000	20.080856104 Hartree
23	RY(13)O1	585	0.000000000	1.577124728 Hartree
24	RY(14)O1	586	0.000000000	6.361470200 Hartree
25	RY(15)O1	587	0.000000000	1.635368974 Hartree
26	RY(16)O1	588	0.000000000	6.549767501 Hartree
27	RY(17)O1	589	0.000000000	1.635368974 Hartree
28	RY(18)O1	590	0.000000000	6.549767501 Hartree
29	RY(19)O1	591	0.000000000	1.577103723 Hartree
30	RY(20)O1	592	0.000000000	6.361438052 Hartree
31	RY(21)O1	593	0.000000995	3.465983039 Hartree
32	RY(22)O1	594	0.000000000	6.335693030 Hartree
33	RY(1)O2	595	0.002647748	0.838183342 Hartree
34	RY(2)O2	596	0.002647748	0.838183342 Hartree
35	RY(3)O2	597	0.000562684	0.685475067 Hartree
36	RY(4)O2	598	0.000000000	3.017702805 Hartree
37	RY(5)O2	599	0.000000000	1.970249297 Hartree
38	RY(6)O2	600	0.000000000	3.402508258 Hartree
39	RY(7)O2	601	0.000000000	48.324860961 Hartree
40	RY(8)O2	602	0.000000000	1.970249297 Hartree
41	RY(9)O2	603	0.000000000	3.402508258 Hartree
42	RY(10)O2	604	0.000000000	1.702313075 Hartree
43	RY(11)O2	605	0.000000822	1.799910870 Hartree
44	RY(12)O2	606	0.000000000	1.431039403 Hartree
45	RY(13)O2	607	0.000000000	1.577124728 Hartree
46	RY(14)O2	608	0.000000000	6.361470200 Hartree
47	RY(15)O2	609	0.000000000	1.635368974 Hartree
48	RY(16)O2	610	0.000000000	6.549767501 Hartree
49	RY(17)O2	611	0.000000000	1.635368974 Hartree
50	RY(18)O2	612	0.000000000	6.549767501 Hartree
51	RY(19)O2	613	0.000000000	1.577103723 Hartree
52	RY(20)O2	614	0.000000000	6.361438052 Hartree
53	RY(21)O2	615	0.000000995	3.465983072 Hartree
54	RY(22)O2	616	0.000000000	6.527161049 Hartree
55	CR(1)O1	617	0.999997776	-19.263347127 Hartree
56	CR(1)O2	618	0.999997776	-19.263347127 Hartree
57	LP(1)O1	619	0.999025079	-0.760170544 Hartree
58	LP(2)O1	620	0.999025079	-0.760170544 Hartree
59	LP(3)O1	621	1.000000000	-0.473440257 Hartree
60	LP(1)O2	622	1.000000000	-0.473440257 Hartree
61	LP(2)O2	623	1.000000000	-1.025841502 Hartree
62	LP(3)O2	624	0.000000000	-0.108884795 Hartree
63	BD(1)O1-O2	625, 626	0.000000000	-0.108884795 Hartree
64	BD*(1)O1-O2		0.000000031	0.375331696 Hartree
65	RY(1)O1	627	0.000975007	0.645927435 Hartree
66	RY(2)O1	628	0.000001529	4.223724042 Hartree
67	RY(3)O1	629	0.000000000	4.056019422 Hartree
68	RY(4)O1	630	0.000000000	37.131959878 Hartree
69	RY(5)O1	631	0.000000000	0.600372414 Hartree
70	RY(6)O1	632	0.000000000	2.027769116 Hartree
71	RY(7)O1	633	0.000000000	3.440509042 Hartree
72	RY(8)O1	634	0.000000000	0.600372414 Hartree
73	RY(9)O1	635	0.000000000	2.027769116 Hartree
74	RY(10)O1	636	0.000000000	3.440509042 Hartree
75	RY(11)O1	637	0.000000000	9.835911402 Hartree
76	RY(12)O1	638	0.000000000	2.001038662 Hartree
77	RY(13)O1	639	0.000000000	1.643599762 Hartree
78	RY(14)O1	640	0.000000000	6.462327764 Hartree
79	RY(15)O1	641	0.000000000	1.909200600 Hartree
80	RY(16)O1	642	0.000000000	6.638578477 Hartree
81	RY(17)O1	643	0.000000000	1.909200600 Hartree
82	RY(18)O1	644	0.000000000	6.638578477 Hartree
83	RY(19)O1	645	0.000000000	1.643583614 Hartree
84	RY(20)O1	646	0.000000000	6.462300001 Hartree
85	RY(21)O1	647	0.000000593	2.772116569 Hartree
86	RY(22)O1	648	0.000000000	6.461243012 Hartree
87	RY(1)O2	649	0.000975007	0.645927435 Hartree
88	RY(2)O2	650	0.000001529	4.223723991 Hartree
89	RY(3)O2	651	0.000000000	3.602033247 Hartree
90	RY(4)O2	652	0.000000000	44.265320182 Hartree
91	RY(5)O2	653	0.000000000	0.600372414 Hartree
92	RY(6)O2	654	0.000000000	2.027769116 Hartree
93	RY(7)O2	655	0.000000000	3.440509042 Hartree
94	RY(8)O2	656	0.000000000	0.600372414 Hartree
95	RY(9)O2	657	0.000000000	2.027769116 Hartree
96	RY(10)O2	658	0.000000000	3.440509042 Hartree
97	RY(11)O2	659	0.000000000	4.402984915 Hartree
98	RY(12)O2	660	0.000000000	2.635633512 Hartree
99	RY(13)O2	661	0.000000000	1.643599762 Hartree
100	RY(14)O2	662	0.000000000	6.462327764 Hartree
101	RY(15)O2	663	0.000000000	1.909200600 Hartree
102	RY(16)O2	664	0.000000000	6.638578477 Hartree
103	RY(17)O2	665	0.000000000	1.909200600 Hartree
104	RY(18)O2	666	0.000000000	6.638578477 Hartree
105	RY(19)O2	667	0.000000000	1.643583614 Hartree
106	RY(20)O2	668	0.000000000	6.462300001 Hartree
107	RY(21)O2	669	0.000000593	2.772116550 Hartree
108	RY(22)O2	670	0.000000000	4.580200589 Hartree

Quote

THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)

WebMO Job Summary

324062: O2 Triplet, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote