WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	Li₂
Symmetry	D*H
Basis	6-311+G(2d,p)
RB3LYP Energy	-15.0159532423 Hartree
Dipole Moment	0.0000 Debye
Server	batch (331810)
CPU time	1.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	19.7128567	0.65755012089
c	19.7128567	0.65755012089

Partial Charges

Atom	Symbol	Charge
1	Li	0.000000
2	Li	0.000000

Molecular Orbitals

Display Range		- / 54
Orbital	Symmetry	Occupancy	Energy	Actions
1	SGG	2	-1.99934 Hartree
2	SGU	2	-1.99905 Hartree
3	SGG	2	-0.13390 Hartree
4	SGU	0	-0.05328 Hartree
5	PIU	0	-0.03189 Hartree
6	PIU	0	-0.03189 Hartree
7	SGG	0	-0.02018 Hartree
8	SGU	0	0.00655 Hartree
9	PIG	0	0.00680 Hartree
10	PIG	0	0.00680 Hartree
11	SGG	0	0.00759 Hartree
12	PIU	0	0.01174 Hartree
13	PIU	0	0.01174 Hartree
14	SGG	0	0.01476 Hartree
15	SGU	0	0.02758 Hartree
16	PIG	0	0.03050 Hartree
17	PIG	0	0.03050 Hartree
18	SGU	0	0.05883 Hartree
19	SGG	0	0.07874 Hartree
20	PIU	0	0.08759 Hartree
21	PIU	0	0.08759 Hartree
22	SGG	0	0.09136 Hartree
23	SGU	0	0.11050 Hartree
24	PIG	0	0.11460 Hartree
25	PIG	0	0.11460 Hartree
26	DLTG	0	0.17985 Hartree
27	DLTG	0	0.17985 Hartree
28	SGU	0	0.19412 Hartree
29	PIU	0	0.21564 Hartree
30	PIU	0	0.21564 Hartree
31	DLTU	0	0.25433 Hartree
32	DLTU	0	0.25433 Hartree
33	SGG	0	0.29175 Hartree
34	PIG	0	0.35684 Hartree
35	PIG	0	0.35684 Hartree
36	SGU	0	0.36479 Hartree
37	PIU	0	0.44427 Hartree
38	PIU	0	0.44427 Hartree
39	PIG	0	0.45230 Hartree
40	PIG	0	0.45230 Hartree
41	SGG	0	0.49924 Hartree
42	SGU	0	0.52846 Hartree
43	SGG	0	1.10295 Hartree
44	DLTG	0	1.15484 Hartree
45	DLTG	0	1.15485 Hartree
46	PIU	0	1.15553 Hartree
47	PIU	0	1.15553 Hartree
48	DLTU	0	1.17486 Hartree
49	DLTU	0	1.17486 Hartree
50	PIG	0	1.21948 Hartree
51	PIG	0	1.21948 Hartree
52	SGU	0	1.35308 Hartree
53	SGG	0	3.54337 Hartree
54	SGU	0	3.79715 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	Li	0.00000
2	Li	0.00000

Natural Atomic Orbitals

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	Li1 Cor(1s)	1.999931318	-1.999104655 Hartree
2	Li1 Val(2s)	0.972462055	-0.083027505 Hartree
3	Li1 Ryd(3s)	0.000003100	1.815424524 Hartree
4	Li1 Ryd(4s)	0.000001321	0.976574919 Hartree
5	Li1 Ryd(5s)	0.000000000	0.527920389 Hartree
6	Li1 Ryd(2p)	0.000000000	0.035684622 Hartree
7	Li1 Ryd(3p)	0.000000000	0.427403057 Hartree
8	Li1 Ryd(5p)	0.000000000	0.082977437 Hartree
9	Li1 Ryd(4p)	0.000000000	0.031142470 Hartree
10	Li1 Ryd(2p)	0.000000000	0.035684622 Hartree
11	Li1 Ryd(3p)	0.000000000	0.427403057 Hartree
12	Li1 Ryd(5p)	0.000000000	0.082977437 Hartree
13	Li1 Ryd(4p)	0.000000000	0.031142470 Hartree
14	Li1 Ryd(2p)	0.026912355	0.101609122 Hartree
15	Li1 Ryd(3p)	0.000051691	0.471513959 Hartree
16	Li1 Ryd(4p)	0.000001109	0.156630780 Hartree
17	Li1 Ryd(5p)	0.000000000	0.310034038 Hartree
18	Li1 Ryd(3d)	0.000000000	0.285451948 Hartree
19	Li1 Ryd(4d)	0.000000000	1.096488343 Hartree
20	Li1 Ryd(3d)	0.000000000	0.344249255 Hartree
21	Li1 Ryd(4d)	0.000000000	1.110247716 Hartree
22	Li1 Ryd(3d)	0.000000000	0.344249255 Hartree
23	Li1 Ryd(4d)	0.000000000	1.110247716 Hartree
24	Li1 Ryd(4d)	0.000000000	0.285451904 Hartree
25	Li1 Ryd(3d)	0.000000000	1.096491411 Hartree
26	Li1 Ryd(3d)	0.000635083	0.505223897 Hartree
27	Li1 Ryd(4d)	0.000001969	1.149750031 Hartree
28	Li2 Cor(1s)	1.999931318	-1.999104655 Hartree
29	Li2 Val(2s)	0.972462054	-0.083027506 Hartree
30	Li2 Ryd(3s)	0.000003100	1.815427437 Hartree
31	Li2 Ryd(4s)	0.000001321	0.976572988 Hartree
32	Li2 Ryd(5s)	0.000000000	0.527919013 Hartree
33	Li2 Ryd(2p)	0.000000000	0.035684625 Hartree
34	Li2 Ryd(3p)	0.000000000	0.427403027 Hartree
35	Li2 Ryd(5p)	0.000000000	0.082977333 Hartree
36	Li2 Ryd(4p)	0.000000000	0.031142602 Hartree
37	Li2 Ryd(2p)	0.000000000	0.035684625 Hartree
38	Li2 Ryd(3p)	0.000000000	0.427403027 Hartree
39	Li2 Ryd(5p)	0.000000000	0.082977333 Hartree
40	Li2 Ryd(4p)	0.000000000	0.031142602 Hartree
41	Li2 Ryd(2p)	0.026912354	0.101609124 Hartree
42	Li2 Ryd(3p)	0.000051691	0.471513995 Hartree
43	Li2 Ryd(4p)	0.000001109	0.156630260 Hartree
44	Li2 Ryd(5p)	0.000000000	0.310034552 Hartree
45	Li2 Ryd(3d)	0.000000000	0.285451940 Hartree
46	Li2 Ryd(4d)	0.000000000	1.096488351 Hartree
47	Li2 Ryd(3d)	0.000000000	0.344249246 Hartree
48	Li2 Ryd(4d)	0.000000000	1.110247724 Hartree
49	Li2 Ryd(3d)	0.000000000	0.344249246 Hartree
50	Li2 Ryd(4d)	0.000000000	1.110247724 Hartree
51	Li2 Ryd(3d)	0.000000000	0.285451896 Hartree
52	Li2 Ryd(4d)	0.000000000	1.096491419 Hartree
53	Li2 Ryd(3d)	0.000635083	0.505223889 Hartree
54	Li2 Ryd(4d)	0.000001969	1.149750041 Hartree

Natural Hybrid Orbitals

Display Range		- / 54
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)Li1 s(100.00%)	1.999931318	-1.999104655 Hartree
2	CR(1)Li2 s(100.00%)	1.999931318	-1.999104655 Hartree
3	BD(1)Li1(Li2) 1s(97.25%)p0.03(2.69%)d0.00(0.06%)	1.000000383	-0.072959359 Hartree
4	BD(1)Li2(Li1) 2s(97.25%)p0.03(2.69%)d0.00(0.06%)	1.000000383	-0.072959359 Hartree
5	RY(1)Li1 s(3.38%)p26.08(88.17%)d2.50(8.45%)	0.000060285	0.547828580 Hartree
6	RY(2)Li1 s(31.54%)p2.02(63.72%)d0.15(4.75%)	0.000008014	0.820456080 Hartree
7	RY(3)Li1 s(25.25%)p2.92(73.74%)d0.04(1.01%)	0.000000000	0.163888876 Hartree
8	RY(4)Li1 s(85.87%)p0.11(9.70%)d0.05(4.42%)	0.000000000	0.460237635 Hartree
9	RY(5)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.035684622 Hartree
10	RY(6)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.427403057 Hartree
11	RY(7)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.082977437 Hartree
12	RY(8)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.031142470 Hartree
13	RY(9)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.035684622 Hartree
14	RY(10)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.427403057 Hartree
15	RY(11)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.082977437 Hartree
16	RY(12)Li1 s(0.00%)p1.00(100.00%)	0.000000000	0.031142470 Hartree
17	RY(13)Li1 s(5.00%)p2.68(13.39%)d16.32(81.61%)	0.000000000	0.421595266 Hartree
18	RY(14)Li1 s(68.68%)p0.38(26.40%)d0.07(4.92%)	0.000000000	1.585807328 Hartree
19	RY(15)Li1 s(11.45%)p5.33(61.00%)d2.41(27.55%)	0.000000000	0.416660120 Hartree
20	RY(16)Li1 s(65.32%)p0.53(34.59%)d0.00(0.09%)	0.000000000	0.834914953 Hartree
21	RY(17)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.285451948 Hartree
22	RY(18)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.096488343 Hartree
23	RY(19)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.344249255 Hartree
24	RY(20)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.110247716 Hartree
25	RY(21)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.344249255 Hartree
26	RY(22)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.110247716 Hartree
27	RY(23)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.285451904 Hartree
28	RY(24)Li1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.096491411 Hartree
29	RY(25)Li1 s(6.26%)p4.25(26.61%)d10.72(67.13%)	0.000000000	0.753224675 Hartree
30	RY(1)Li2 s(3.38%)p26.08(88.17%)d2.50(8.45%)	0.000060285	0.547828524 Hartree
31	RY(2)Li2 s(31.54%)p2.02(63.72%)d0.15(4.75%)	0.000008014	0.820457194 Hartree
32	RY(3)Li2 s(6.97%)p8.61(60.02%)d4.73(33.01%)	0.000000000	0.584731224 Hartree
33	RY(4)Li2 s(85.17%)p0.09(7.33%)d0.09(7.50%)	0.000000000	0.490659707 Hartree
34	RY(5)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.035684625 Hartree
35	RY(6)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.427403027 Hartree
36	RY(7)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.082977333 Hartree
37	RY(8)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.031142602 Hartree
38	RY(9)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.035684625 Hartree
39	RY(10)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.427403027 Hartree
40	RY(11)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.082977333 Hartree
41	RY(12)Li2 s(0.00%)p1.00(100.00%)	0.000000000	0.031142602 Hartree
42	RY(13)Li2 s(8.27%)p6.41(53.02%)d4.68(38.71%)	0.000000000	0.305426624 Hartree
43	RY(14)Li2 s(0.04%)p99.99(5.99%)d99.99(93.96%)	0.000000000	0.994280909 Hartree
44	RY(15)Li2 s(65.61%)p0.50(33.10%)d0.02(1.29%)	0.000000000	1.050189566 Hartree
45	RY(16)Li2 s(51.90%)p0.91(47.20%)d0.02(0.89%)	0.000000000	0.924649787 Hartree
46	RY(17)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.285451940 Hartree
47	RY(18)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.096488351 Hartree
48	RY(19)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.344249246 Hartree
49	RY(20)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.110247724 Hartree
50	RY(21)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.344249246 Hartree
51	RY(22)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.110247724 Hartree
52	RY(23)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	0.285451896 Hartree
53	RY(24)Li2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	1.096491419 Hartree
54	RY(25)Li2 s(49.86%)p0.78(38.76%)d0.23(11.37%)	0.000000000	0.286389614 Hartree

Natural Bond Orbitals

Display Range		- / 54
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)Li1	185	1.999931318	-1.999104655 Hartree
2	CR(1)Li2	186	1.999931318	-1.999104655 Hartree
3	BD(1)Li1-Li2	187, 188	2.000000000	-0.133903931 Hartree
4	BD*(1)Li1-Li2		0.000000766	-0.012014788 Hartree
5	RY(1)Li1	189	0.000060285	0.547828580 Hartree
6	RY(2)Li1	190	0.000008014	0.820456080 Hartree
7	RY(3)Li1	191	0.000000000	0.163888876 Hartree
8	RY(4)Li1	192	0.000000000	0.460237635 Hartree
9	RY(5)Li1	193	0.000000000	0.035684622 Hartree
10	RY(6)Li1	194	0.000000000	0.427403057 Hartree
11	RY(7)Li1	195	0.000000000	0.082977437 Hartree
12	RY(8)Li1	196	0.000000000	0.031142470 Hartree
13	RY(9)Li1	197	0.000000000	0.035684622 Hartree
14	RY(10)Li1	198	0.000000000	0.427403057 Hartree
15	RY(11)Li1	199	0.000000000	0.082977437 Hartree
16	RY(12)Li1	200	0.000000000	0.031142470 Hartree
17	RY(13)Li1	201	0.000000000	0.421595266 Hartree
18	RY(14)Li1	202	0.000000000	1.585807328 Hartree
19	RY(15)Li1	203	0.000000000	0.416660120 Hartree
20	RY(16)Li1	204	0.000000000	0.834914953 Hartree
21	RY(17)Li1	205	0.000000000	0.285451948 Hartree
22	RY(18)Li1	206	0.000000000	1.096488343 Hartree
23	RY(19)Li1	207	0.000000000	0.344249255 Hartree
24	RY(20)Li1	208	0.000000000	1.110247716 Hartree
25	RY(21)Li1	209	0.000000000	0.344249255 Hartree
26	RY(22)Li1	210	0.000000000	1.110247716 Hartree
27	RY(23)Li1	211	0.000000000	0.285451904 Hartree
28	RY(24)Li1	212	0.000000000	1.096491411 Hartree
29	RY(25)Li1	213	0.000000000	0.753224675 Hartree
30	RY(1)Li2	214	0.000060285	0.547828524 Hartree
31	RY(2)Li2	215	0.000008014	0.820457194 Hartree
32	RY(3)Li2	216	0.000000000	0.584731224 Hartree
33	RY(4)Li2	217	0.000000000	0.490659707 Hartree
34	RY(5)Li2	218	0.000000000	0.035684625 Hartree
35	RY(6)Li2	219	0.000000000	0.427403027 Hartree
36	RY(7)Li2	220	0.000000000	0.082977333 Hartree
37	RY(8)Li2	221	0.000000000	0.031142602 Hartree
38	RY(9)Li2	222	0.000000000	0.035684625 Hartree
39	RY(10)Li2	223	0.000000000	0.427403027 Hartree
40	RY(11)Li2	224	0.000000000	0.082977333 Hartree
41	RY(12)Li2	225	0.000000000	0.031142602 Hartree
42	RY(13)Li2	226	0.000000000	0.305426624 Hartree
43	RY(14)Li2	227	0.000000000	0.994280909 Hartree
44	RY(15)Li2	228	0.000000000	1.050189566 Hartree
45	RY(16)Li2	229	0.000000000	0.924649787 Hartree
46	RY(17)Li2	230	0.000000000	0.285451940 Hartree
47	RY(18)Li2	231	0.000000000	1.096488351 Hartree
48	RY(19)Li2	232	0.000000000	0.344249246 Hartree
49	RY(20)Li2	233	0.000000000	1.110247724 Hartree
50	RY(21)Li2	234	0.000000000	0.344249246 Hartree
51	RY(22)Li2	235	0.000000000	1.110247724 Hartree
52	RY(23)Li2	236	0.000000000	0.285451896 Hartree
53	RY(24)Li2	237	0.000000000	1.096491419 Hartree
54	RY(25)Li2	238	0.000000000	0.286389614 Hartree

Quote

LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE.

WebMO Job Summary

324057: Li2, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote