WebMO Job Summary

33556: Ge (singlet), Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry Ge
Symmetry OH
Basis 6-311+G(2d,p)
RB3LYP Energy -2076.88623764 Hartree
Dipole Moment 0.0000 Debye
Server class (34161)
CPU time 2.3 sec

Partial Charges

Atom Symbol Charge
1 Ge -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 2 α -398.75169
2 A1G 2 α -49.80498
3 T1U 2 α -44.32827
4 T1U 2 α -44.32827
5 T1U 2 α -44.32166
6 A1G 2 α -6.24376
7 T1U 2 α -4.42229
8 T1U 2 α -4.42229
9 T1U 2 α -4.40019
10 T2G 2 α -1.24449
11 - 2 α -1.24449
12 T2G 2 α -1.22606
13 T2G 2 α -1.22606
14 - 2 α -1.21985
15 - 2 α -0.461
16 T1U 2 α -0.15589
17 T1U 0 α -0.12891
18 T1U 0 α -0.12891
19 - 0 α -0.00093
20 - 0 α 0.03079
21 - 0 α 0.03079
22 - 0 α 0.031
23 T2G 0 α 0.16611
24 - 0 α 0.16611
25 T2G 0 α 0.17371
26 T2G 0 α 0.17371
27 - 0 α 0.18347
28 - 0 α 0.22335
29 - 0 α 0.22335
30 - 0 α 0.2329
31 - 0 α 0.29892
32 - 0 α 0.90615
33 - 0 α 0.90615
34 - 0 α 0.93351
35 T2G 0 α 0.96163
36 - 0 α 0.96163
37 T2G 0 α 0.98324
38 T2G 0 α 0.98324
39 - 0 α 0.99526
40 T2G 0 α 3.25147
41 T2G 0 α 3.25147
42 T2G 0 α 3.27746
43 T2G 0 α 3.27746
44 T2G 0 α 3.28827
45 T1U 0 α 4.43184
46 T1U 0 α 4.43184
47 T1U 0 α 4.46359
48 T2G 0 α 5.33372
49 A1G 0 α 43.78332
50 T1U 0 α 224.30569
51 T1U 0 α 224.30569
52 T1U 0 α 224.30965
53 A1G 0 α 843.34181
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Ge -0.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Ge1 Cor(1S) 2.000000000 - -398.732169293
2 Ge1 Cor(2S) 2.000000000 - -49.443464484
3 Ge1 Cor(3S) 1.999999496 - -6.624396990
4 Ge1 Val(4S) 1.999231596 - -0.461020570
5 Ge1 Ryd(5S) 0.000041945 - 0.480900043
6 Ge1 Ryd(8S) -0.000000000 - 116.566583680
7 Ge1 Ryd(9S) 0.000000000 - 628.871458260
8 Ge1 Ryd(6S) 0.000000000 - 35.353706455
9 Ge1 Ryd(7S) -0.000000000 - 111.483987105
10 Ge1 Cor(2p) 2.000000000 - -44.304415312
11 Ge1 Val(3p) 1.999996847 - -4.417418427
12 Ge1 Cor(4p) 2.000000000 - -0.155892709
13 Ge1 Ryd(5p) 0.000003153 - 2.156907582
14 Ge1 Ryd(9p) 0.000000000 - 90.075227244
15 Ge1 Ryd(6p) 0.000000000 - 10.289118400
16 Ge1 Ryd(7p) 0.000000000 - 58.655757777
17 Ge1 Ryd(8p) -0.000000000 - 68.793626717
18 Ge1 Cor(2p) 2.000000000 - -44.311139102
19 Ge1 Cor(3p) 1.999999212 - -4.439422129
20 Ge1 Ryd(4p) -0.000000000 - -0.128886685
21 Ge1 Val(5p) 0.000000788 - 2.129096703
22 Ge1 Ryd(9p) -0.000000000 - 90.069648932
23 Ge1 Ryd(6p) -0.000000000 - 10.280980918
24 Ge1 Ryd(7p) 0.000000000 - 58.632076571
25 Ge1 Ryd(8p) -0.000000000 - 68.786001923
26 Ge1 Cor(2p) 2.000000000 - -44.311139102
27 Ge1 Cor(3p) 1.999999212 - -4.439422129
28 Ge1 Ryd(4p) -0.000000000 - -0.128886685
29 Ge1 Val(5p) 0.000000788 - 2.129096703
30 Ge1 Ryd(9p) -0.000000000 - 90.069648932
31 Ge1 Ryd(6p) -0.000000000 - 10.280980918
32 Ge1 Ryd(7p) 0.000000000 - 58.632076571
33 Ge1 Ryd(8p) -0.000000000 - 68.786001923
34 Ge1 Cor(3d) 1.999998786 - -1.226056522
35 Ge1 Ryd(4d) 0.000000327 - 0.567442992
36 Ge1 Ryd(6d) 0.000000885 - 2.294081256
37 Ge1 Ryd(5d) 0.000000001 - 1.572890260
38 Ge1 Cor(3d) 1.999998786 - -1.226056522
39 Ge1 Ryd(4d) 0.000000327 - 0.567442992
40 Ge1 Ryd(6d) 0.000000885 - 2.294081256
41 Ge1 Ryd(5d) 0.000000001 - 1.572890260
42 Ge1 Cor(3d) 1.999994457 - -1.244476908
43 Ge1 Ryd(4d) 0.000002349 - 0.548549736
44 Ge1 Ryd(6d) 0.000003192 - 2.270913507
45 Ge1 Ryd(5d) 0.000000002 - 1.559740786
46 Ge1 Cor(3d) 1.999962240 - -1.225958249
47 Ge1 Ryd(4d) 0.000579564 - 0.570580644
48 Ge1 Ryd(6d) 0.000003314 - 2.296280377
49 Ge1 Ryd(5d) 0.000000104 - 1.577996757
50 Ge1 Cor(3d) 1.999983718 - -1.238304021
51 Ge1 Ryd(4d) 0.000194754 - 0.555893401
52 Ge1 Ryd(6d) 0.000003233 - 2.279369178
53 Ge1 Ryd(5d) 0.000000036 - 1.565826430

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Ge1 s(100.00%) 2.000000000 α -398.732169293
2 CR(2)Ge1 s(100.00%) 2.000000000 α -49.443464484
3 CR(3)Ge1 s(100.00%) 1.999999496 α -6.624396990
4 CR(4)Ge1 s(0.00%)p1.00(100.00%) 2.000000000 α -44.304415312
5 CR(5)Ge1 s(0.00%)p1.00(100.00%) 2.000000000 α -0.155892709
6 CR(6)Ge1 s(0.00%)p1.00(100.00%) 2.000000000 α -44.311139102
7 CR(7)Ge1 s(0.00%)p1.00(100.00%) 1.999999212 α -4.439422129
8 CR(8)Ge1 s(0.00%)p1.00(100.00%) 2.000000000 α -44.311139102
9 CR(9)Ge1 s(0.00%)p1.00(100.00%) 1.999999212 α -4.439422129
10 CR(10)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998786 α -1.226056522
11 CR(11)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999998786 α -1.226056522
12 CR(12)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999994457 α -1.244476908
13 CR(13)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999962240 α -1.225958249
14 CR(14)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999983718 α -1.238304021
15 LP(1)Ge1 s(99.96%)p0.00(0.00%)d0.00(0.04%) 2.000000000 α -0.461415516
16 LP(2)Ge1 s(0.00%)p1.00(100.00%) 2.000000000 α -4.417428790
17 LP*(3)Ge1 s(86.41%)p0.00(0.00%)d0.16(13.59%) 0.000048522 α 0.665886518
18 LP*(4)Ge1 s(100.00%) 0.000000000 α 116.566583680
19 RY*(1)Ge1 s(100.00%) 0.000000000 α 628.871458260
20 RY*(2)Ge1 s(100.00%) 0.000000000 α 35.353706455
21 RY*(3)Ge1 s(100.00%) -0.000000000 α 111.483987105
22 RY*(4)Ge1 s(0.00%)p1.00(100.00%) -0.000000000 α 2.156917946
23 RY*(5)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 90.075227244
24 RY*(6)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 10.289118400
25 RY*(7)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 58.655757777
26 RY*(8)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 68.793626717
27 RY*(9)Ge1 s(0.00%)p1.00(100.00%) -0.000000000 α -0.128886685
28 RY*(10)Ge1 s(0.00%)p1.00(100.00%) 0.000000788 α 2.129096703
29 RY*(11)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 90.069648932
30 RY*(12)Ge1 s(0.00%)p1.00(100.00%) -0.000000000 α 10.280980918
31 RY*(13)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 58.632076571
32 RY*(14)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 68.786001923
33 RY*(15)Ge1 s(0.00%)p1.00(100.00%) -0.000000000 α -0.128886685
34 RY*(16)Ge1 s(0.00%)p1.00(100.00%) 0.000000788 α 2.129096703
35 RY*(17)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 90.069648932
36 RY*(18)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 10.280980918
37 RY*(19)Ge1 s(0.00%)p1.00(100.00%) 0.000000000 α 58.632076571
38 RY*(20)Ge1 s(0.00%)p1.00(100.00%) -0.000000000 α 68.786001923
39 RY*(21)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000327 α 0.567442992
40 RY*(22)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000885 α 2.294081256
41 RY*(23)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000001 α 1.572890260
42 RY*(24)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000327 α 0.567442992
43 RY*(25)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000885 α 2.294081256
44 RY*(26)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000001 α 1.572890260
45 RY*(27)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000002349 α 0.548549736
46 RY*(28)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000003192 α 2.270913507
47 RY*(29)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000002 α 1.559740786
48 RY*(30)Ge1 s(6.23%)p0.00(0.00%)d15.05(93.77%) 0.000000550 α 0.563931716
49 RY*(31)Ge1 s(4.36%)p0.00(0.00%)d21.92(95.64%) 0.000000948 α 2.160102506
50 RY*(32)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000104 α 1.578218720
51 RY*(33)Ge1 s(1.73%)p0.00(0.00%)d56.95(98.27%) 0.000001869 α 0.555271452
52 RY*(34)Ge1 s(1.31%)p0.00(0.00%)d75.37(98.69%) 0.000002518 α 2.237930455
53 RY*(35)Ge1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000036 α 1.565900409

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Ge1 3625 2.000000000 α -398.732169293
2 CR(2)Ge1 3626 2.000000000 α -49.443464484
3 CR(3)Ge1 3627 1.999999496 α -6.624396990
4 CR(4)Ge1 3628 2.000000000 α -44.304415312
5 CR(5)Ge1 3629 2.000000000 α -0.155892709
6 CR(6)Ge1 3630 2.000000000 α -44.311139102
7 CR(7)Ge1 3631 1.999999212 α -4.439422129
8 CR(8)Ge1 3632 2.000000000 α -44.311139102
9 CR(9)Ge1 3633 1.999999212 α -4.439422129
10 CR(10)Ge1 3634 1.999998786 α -1.226056522
11 CR(11)Ge1 3635 1.999998786 α -1.226056522
12 CR(12)Ge1 3636 1.999994457 α -1.244476908
13 CR(13)Ge1 3637 1.999962240 α -1.225958249
14 CR(14)Ge1 3638 1.999983718 α -1.238304021
15 LP(1)Ge1 3639 2.000000000 α -0.461415516
16 LP(2)Ge1 3640 2.000000000 α -4.417428790
17 LP*(3)Ge1 3641 0.000048522 α 0.665886518
18 LP*(4)Ge1 3642 0.000000000 α 116.566583680
19 RY*(1)Ge1 3643 0.000000000 α 628.871458260
20 RY*(2)Ge1 3644 0.000000000 α 35.353706455
21 RY*(3)Ge1 3645 -0.000000000 α 111.483987105
22 RY*(4)Ge1 3646 -0.000000000 α 2.156917946
23 RY*(5)Ge1 3647 0.000000000 α 90.075227244
24 RY*(6)Ge1 3648 0.000000000 α 10.289118400
25 RY*(7)Ge1 3649 0.000000000 α 58.655757777
26 RY*(8)Ge1 3650 0.000000000 α 68.793626717
27 RY*(9)Ge1 3651 -0.000000000 α -0.128886685
28 RY*(10)Ge1 3652 0.000000788 α 2.129096703
29 RY*(11)Ge1 3653 0.000000000 α 90.069648932
30 RY*(12)Ge1 3654 -0.000000000 α 10.280980918
31 RY*(13)Ge1 3655 0.000000000 α 58.632076571
32 RY*(14)Ge1 3656 0.000000000 α 68.786001923
33 RY*(15)Ge1 3657 -0.000000000 α -0.128886685
34 RY*(16)Ge1 3658 0.000000788 α 2.129096703
35 RY*(17)Ge1 3659 0.000000000 α 90.069648932
36 RY*(18)Ge1 3660 0.000000000 α 10.280980918
37 RY*(19)Ge1 3661 0.000000000 α 58.632076571
38 RY*(20)Ge1 3662 -0.000000000 α 68.786001923
39 RY*(21)Ge1 3663 0.000000327 α 0.567442992
40 RY*(22)Ge1 3664 0.000000885 α 2.294081256
41 RY*(23)Ge1 3665 0.000000001 α 1.572890260
42 RY*(24)Ge1 3666 0.000000327 α 0.567442992
43 RY*(25)Ge1 3667 0.000000885 α 2.294081256
44 RY*(26)Ge1 3668 0.000000001 α 1.572890260
45 RY*(27)Ge1 3669 0.000002349 α 0.548549736
46 RY*(28)Ge1 3670 0.000003192 α 2.270913507
47 RY*(29)Ge1 3671 0.000000002 α 1.559740786
48 RY*(30)Ge1 3672 0.000000550 α 0.563931716
49 RY*(31)Ge1 3673 0.000000948 α 2.160102506
50 RY*(32)Ge1 3674 0.000000104 α 1.578218720
51 RY*(33)Ge1 3675 0.000001869 α 0.555271452
52 RY*(34)Ge1 3676 0.000002518 α 2.237930455
53 RY*(35)Ge1 3677 0.000000036 α 1.565900409

Quote

OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE