WebMO Job Summary

33550: Co (quartet), 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 Co(4)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -1382.70367903 Hartree
Dipole Moment 0.0000 Debye
Server class (34155)
CPU time 3.1 sec

Partial Charges

Atom Symbol Charge
1 Co -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -277.43314
2 A1G 1 α -32.73908
3 T1U 1 α -28.3973
4 T1U 1 α -28.3973
5 T1U 1 α -28.3973
6 A1G 1 α -3.69091
7 T1U 1 α -2.37881
8 T1U 1 α -2.37881
9 T1U 1 α -2.37881
10 EG 1 α -0.26741
11 EG 1 α -0.26741
12 T2G 1 α -0.23147
13 T2G 1 α -0.23147
14 T2G 1 α -0.23147
15 A1G 1 α -0.18889
16 T1U 0 α -0.01866
17 T1U 0 α -0.01866
18 T1U 0 α -0.01866
19 A1G 0 α 0.00988
20 A1G 0 α 0.18829
21 T1U 0 α 0.19959
22 T1U 0 α 0.19959
23 T1U 0 α 0.19959
24 EG 0 α 0.26069
25 EG 0 α 0.26069
26 T2G 0 α 0.26467
27 T2G 0 α 0.26467
28 T2G 0 α 0.26467
29 EG 0 α 1.45902
30 EG 0 α 1.45902
31 T2G 0 α 1.47714
32 T2G 0 α 1.47714
33 T2G 0 α 1.47714
34 T1U 0 α 1.66635
35 T1U 0 α 1.66635
36 T1U 0 α 1.66635
37 T1U 0 α 1.73829
38 T1U 0 α 1.73829
39 T1U 0 α 1.73829
40 T2U 0 α 1.74529
41 T2U 0 α 1.74529
42 T2U 0 α 1.74529
43 A2U 0 α 1.75334
44 A1G 0 α 2.99016
45 EG 0 α 6.20102
46 EG 0 α 6.20102
47 T2G 0 α 6.23266
48 T2G 0 α 6.23266
49 T2G 0 α 6.23266
50 T1U 0 α 6.52206
51 T1U 0 α 6.52206
52 T1U 0 α 6.52206
53 T2U 0 α 6.54259
54 T2U 0 α 6.54259
55 T2U 0 α 6.54259
56 A2U 0 α 6.56817
57 T1U 0 α 8.13355
58 T1U 0 α 8.13355
59 T1U 0 α 8.13355
60 A1G 0 α 27.42281
61 T1U 0 α 33.91269
62 T1U 0 α 33.91269
63 T1U 0 α 33.91269
64 A1G 0 α 153.22812
65 A1G 0 α 803.94679
66 A1G 1 β -277.43188
67 A1G 1 β -32.69712
68 T1U 1 β -28.36349
69 T1U 1 β -28.36349
70 T1U 1 β -28.36349
71 A1G 1 β -3.59255
72 T1U 1 β -2.27563
73 T1U 1 β -2.27563
74 T1U 1 β -2.27563
75 T2G 1 β -0.18698
76 T2G 1 β -0.18698
77 T2G 1 β -0.18698
78 A1G 0 β -0.10921
79 T1U 0 β 0.00085
80 T1U 0 β 0.00085
81 T1U 0 β 0.00085
82 EG 0 β 0.00183
83 EG 0 β 0.00183
84 A1G 0 β 0.01624
85 A1G 0 β 0.20964
86 T1U 0 β 0.22522
87 T1U 0 β 0.22522
88 T1U 0 β 0.22522
89 T2G 0 β 0.28007
90 T2G 0 β 0.28007
91 T2G 0 β 0.28007
92 EG 0 β 0.30926
93 EG 0 β 0.30926
94 T2G 0 β 1.50782
95 T2G 0 β 1.50782
96 T2G 0 β 1.50782
97 EG 0 β 1.55257
98 EG 0 β 1.55257
99 T1U 0 β 1.71419
100 T1U 0 β 1.71419
101 T1U 0 β 1.71419
102 A2U 0 β 1.76874
103 T2U 0 β 1.78418
104 T2U 0 β 1.78418
105 T2U 0 β 1.78418
106 T1U 0 β 1.80142
107 T1U 0 β 1.80142
108 T1U 0 β 1.80142
109 A1G 0 β 3.05338
110 T2G 0 β 6.26902
111 T2G 0 β 6.26902
112 T2G 0 β 6.26902
113 EG 0 β 6.32069
114 EG 0 β 6.32069
115 A2U 0 β 6.58368
116 T2U 0 β 6.60882
117 T2U 0 β 6.60882
118 T2U 0 β 6.60882
119 T1U 0 β 6.63484
120 T1U 0 β 6.63484
121 T1U 0 β 6.63484
122 T1U 0 β 8.19927
123 T1U 0 β 8.19927
124 T1U 0 β 8.19927
125 A1G 0 β 27.48337
126 T1U 0 β 33.96225
127 T1U 0 β 33.96225
128 T1U 0 β 33.96225
129 A1G 0 β 153.25145
130 A1G 0 β 803.95266
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Co -1.50000  

Natural Population Analysis

Atom Symbol Charge
1 Co 1.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Co1 Cor(1S) 1.000000000 - -277.433118119
2 Co1 Cor(2S) 0.999999952 - -31.873052930
3 Co1 Val(3S) 0.999998647 - -4.556930360
4 Co1 Cor(4S) 1.000000000 - -0.188894176
5 Co1 Ryd(5S) 0.000001353 - 2.148087216
6 Co1 Ryd(7S) 0.000000048 - 24.004365852
7 Co1 Ryd(6S) -0.000000000 - 7.457800151
8 Co1 Ryd(9S) 0.000000000 - 369.766218378
9 Co1 Ryd(8S) -0.000000000 - 162.120727859
10 Co1 Ryd(10S) -0.000000000 - 422.288848315
11 Co1 Cor(2p) 0.999999895 - -28.332796706
12 Co1 Cor(3p) 0.999986318 - -2.443213960
13 Co1 Val(5p) 0.000003261 - 1.547722304
14 Co1 Ryd(7p) 0.000000075 - 16.053904871
15 Co1 Ryd(4p) 0.000000000 - 0.030092676
16 Co1 Ryd(6p) -0.000000000 - 9.276670010
17 Co1 Ryd(8p) -0.000000000 - 16.985561893
18 Co1 Cor(2p) 0.999999895 - -28.332796706
19 Co1 Cor(3p) 0.999986318 - -2.443213960
20 Co1 Val(5p) 0.000003261 - 1.547722304
21 Co1 Ryd(7p) 0.000000075 - 16.053904871
22 Co1 Ryd(4p) 0.000000000 - 0.030092676
23 Co1 Ryd(6p) 0.000000000 - 9.276670010
24 Co1 Ryd(8p) 0.000000000 - 16.985561893
25 Co1 Cor(2p) 0.999999895 - -28.332796706
26 Co1 Cor(3p) 0.999986318 - -2.443213960
27 Co1 Val(5p) 0.000003261 - 1.547722304
28 Co1 Ryd(7p) 0.000000075 - 16.053904871
29 Co1 Ryd(4p) 0.000000000 - 0.030092676
30 Co1 Ryd(6p) 0.000000000 - 9.276670010
31 Co1 Ryd(8p) 0.000000000 - 16.985561893
32 Co1 Val(3d) 0.999998591 - -0.231472174
33 Co1 Ryd(4d) 0.000001180 - 0.363382027
34 Co1 Ryd(5d) 0.000000228 - 2.582253690
35 Co1 Ryd(6d) -0.000000000 - 5.028822973
36 Co1 Val(3d) 0.999998591 - -0.231472174
37 Co1 Ryd(4d) 0.000001180 - 0.363382027
38 Co1 Ryd(5d) 0.000000228 - 2.582253690
39 Co1 Ryd(6d) -0.000000000 - 5.028822973
40 Co1 Val(3d) 0.999998591 - -0.231472174
41 Co1 Ryd(4d) 0.000001180 - 0.363382027
42 Co1 Ryd(5d) 0.000000228 - 2.582253690
43 Co1 Ryd(6d) -0.000000000 - 5.028822973
44 Co1 Val(3d) 0.999371055 - -0.267014885
45 Co1 Ryd(4d) 0.000628846 - 0.354083550
46 Co1 Ryd(5d) 0.000000100 - 2.570243810
47 Co1 Ryd(6d) 0.000000000 - 4.996006730
48 Co1 Val(3d) 0.999371055 - -0.267014885
49 Co1 Ryd(4d) 0.000628846 - 0.354083550
50 Co1 Ryd(5d) 0.000000100 - 2.570243810
51 Co1 Ryd(6d) 0.000000000 - 4.996006730
52 Co1 Ryd(5f) 0.000010152 - 4.187699503
53 Co1 Ryd(4f) 0.000000299 - 4.072130582
54 Co1 Ryd(5f) 0.000003807 - 4.198970469
55 Co1 Ryd(4f) 0.000000112 - 4.078391321
56 Co1 Ryd(5f) 0.000003807 - 4.198970469
57 Co1 Ryd(4f) 0.000000112 - 4.078391321
58 Co1 Ryd(5f) 0.000000000 - 4.205733049
59 Co1 Ryd(4f) -0.000000000 - 4.082147764
60 Co1 Ryd(5f) 0.000000000 - 4.228058739
61 Co1 Ryd(4f) 0.000000000 - 4.093453899
62 Co1 Ryd(5f) 0.000006345 - 4.194462083
63 Co1 Ryd(4f) 0.000000187 - 4.075887025
64 Co1 Ryd(5f) 0.000006345 - 4.194462083
65 Co1 Ryd(4f) 0.000000187 - 4.075887025

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Co1 s(100.00%) 1.000000000 α -277.433118119
2 CR(2)Co1 s(100.00%) 0.999999952 α -31.873052930
3 CR(3)Co1 s(100.00%) 1.000000000 α -0.188894176
4 CR(4)Co1 s(0.00%)p1.00(100.00%) 0.999999895 α -28.332796706
5 CR(5)Co1 s(0.00%)p1.00(100.00%) 0.999986318 α -2.443213960
6 CR(6)Co1 s(0.00%)p1.00(100.00%) 0.999999895 α -28.332796706
7 CR(7)Co1 s(0.00%)p1.00(100.00%) 0.999986318 α -2.443213960
8 CR(8)Co1 s(0.00%)p1.00(100.00%) 0.999999895 α -28.332796706
9 CR(9)Co1 s(0.00%)p1.00(100.00%) 0.999986318 α -2.443213960
10 LP(1)Co1 s(100.00%) 1.000000000 α -4.556939432
11 LP(2)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.231473259
12 LP(3)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.231473259
13 LP(4)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.231473259
14 LP(5)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.267410091
15 LP(6)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.267410091
16 LP*(7)Co1 s(0.00%)p0.00(0.01%)d0.00(0.00%) 0.000010153 α 4.188626975
17 LP*(8)Co1 s(100.00%) 0.000000048 α 24.004365852
18 LP*(9)Co1 s(100.00%) -0.000000000 α 7.457800151
19 RY*(1)Co1 s(100.00%) 0.000000000 α 369.766218378
20 RY*(2)Co1 s(100.00%) -0.000000000 α 162.120727859
21 RY*(3)Co1 s(100.00%) -0.000000000 α 422.288848315
22 RY*(4)Co1 s(0.00%)p1.00(100.00%) 0.000003261 α 1.547722304
23 RY*(5)Co1 s(0.00%)p1.00(100.00%) 0.000000075 α 16.053904871
24 RY*(6)Co1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.030092676
25 RY*(7)Co1 s(0.00%)p1.00(100.00%) -0.000000000 α 9.276670010
26 RY*(8)Co1 s(0.00%)p1.00(100.00%) -0.000000000 α 16.985561893
27 RY*(9)Co1 s(0.00%)p1.00(100.00%) 0.000003261 α 1.547722304
28 RY*(10)Co1 s(0.00%)p1.00(100.00%) 0.000000075 α 16.053904871
29 RY*(11)Co1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.030092676
30 RY*(12)Co1 s(0.00%)p1.00(100.00%) 0.000000000 α 9.276670010
31 RY*(13)Co1 s(0.00%)p1.00(100.00%) 0.000000000 α 16.985561893
32 RY*(14)Co1 s(0.00%)p1.00(100.00%) 0.000003261 α 1.547722304
33 RY*(15)Co1 s(0.00%)p1.00(99.99%)d0.00(0.00%) 0.000000074 α 16.052977400
34 RY*(16)Co1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.030092676
35 RY*(17)Co1 s(0.00%)p1.00(100.00%) 0.000000000 α 9.276670010
36 RY*(18)Co1 s(0.00%)p1.00(100.00%) 0.000000000 α 16.985561893
37 RY*(19)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.363382729
38 RY*(20)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 2.582254073
39 RY*(21)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.028822973
40 RY*(22)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.363382729
41 RY*(23)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.582254073
42 RY*(24)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.028822973
43 RY*(25)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.363382729
44 RY*(26)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.582254073
45 RY*(27)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.028822973
46 RY*(28)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.354474620
47 RY*(29)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.570247947
48 RY*(30)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.996006730
49 RY*(31)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.354474620
50 RY*(32)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 2.570247947
51 RY*(33)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.996006730
52 RY*(34)Co1 s(100.00%) -0.000000000 α 2.148096288
53 RY*(35)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000299 α 4.072130582
54 RY*(36)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000003807 α 4.198970469
55 RY*(37)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000112 α 4.078391321
56 RY*(38)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000003807 α 4.198970469
57 RY*(39)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000112 α 4.078391321
58 RY*(40)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.205733049
59 RY*(41)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 α 4.082147764
60 RY*(42)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.228058739
61 RY*(43)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.093453899
62 RY*(44)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000006345 α 4.194462083
63 RY*(45)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000187 α 4.075887025
64 RY*(46)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000006345 α 4.194462083
65 RY*(47)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000187 α 4.075887025
66 CR(1)Co1 s(100.00%) 1.000000000 β -277.431860070
67 CR(2)Co1 s(100.00%) 0.999999952 β -31.837129635
68 CR(3)Co1 s(100.00%) 0.999998647 β -4.452548958
69 CR(4)Co1 s(0.00%)p1.00(100.00%) 0.999999879 β -28.301266927
70 CR(5)Co1 s(0.00%)p1.00(100.00%) 0.999958399 β -2.337581216
71 CR(6)Co1 s(0.00%)p1.00(100.00%) 0.999999879 β -28.301266927
72 CR(7)Co1 s(0.00%)p1.00(100.00%) 0.999958399 β -2.337581216
73 CR(8)Co1 s(0.00%)p1.00(100.00%) 0.999999879 β -28.301266927
74 CR(9)Co1 s(0.00%)p1.00(100.00%) 0.999958399 β -2.337581216
75 LP(1)Co1 s(100.00%) 1.000000000 β -0.186977011
76 LP(2)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.186977011
77 LP(3)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.186977011
78 LP(4)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000041601 β 3.884003936
79 LP(5)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000041601 β 3.884003938
80 LP(6)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000041601 β 3.884003938
81 LP*(7)Co1 s(0.00%)p0.00(0.01%)d0.00(0.00%) -0.000000000 β 7.461896841
82 LP*(8)Co1 s(100.00%) 0.000000000 β 369.775443017
83 LP*(9)Co1 s(100.00%) -0.000000000 β 162.145156322
84 RY*(1)Co1 s(100.00%) 0.000000000 β 422.307209898
85 RY*(2)Co1 s(100.00%) 0.000000022 β 2.107472687
86 RY*(3)Co1 s(100.00%) 0.000000074 β 16.111446189
87 RY*(4)Co1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.037109017
88 RY*(5)Co1 s(0.00%)p1.00(100.00%) 0.000000000 β 9.307161601
89 RY*(6)Co1 s(0.00%)p1.00(100.00%) 0.000000000 β 17.032668555
90 RY*(7)Co1 s(0.00%)p1.00(100.00%) 0.000000022 β 2.107472687
91 RY*(8)Co1 s(0.00%)p1.00(100.00%) 0.000000074 β 16.111446189
92 RY*(9)Co1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.037109017
93 RY*(10)Co1 s(0.00%)p1.00(100.00%) 0.000000000 β 9.307161601
94 RY*(11)Co1 s(0.00%)p1.00(100.00%) 0.000000000 β 17.032668555
95 RY*(12)Co1 s(0.00%)p1.00(100.00%) 0.000000024 β 1.825889731
96 RY*(13)Co1 s(0.00%)p1.00(100.00%) 0.000000074 β 16.111446136
97 RY*(14)Co1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.037109017
98 RY*(15)Co1 s(0.00%)p1.00(99.99%)d0.00(0.00%) 0.000000000 β 9.307161601
99 RY*(16)Co1 s(0.00%)p1.00(100.00%) 0.000000000 β 17.032668555
100 RY*(17)Co1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.385851526
101 RY*(18)Co1 s(0.00%)p1.00(100.00%) -0.000000000 β 2.603615035
102 RY*(19)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 5.067452919
103 RY*(20)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 0.385851526
104 RY*(21)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.603615035
105 RY*(22)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 5.067452919
106 RY*(23)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 0.385851526
107 RY*(24)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.603615035
108 RY*(25)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 5.067452919
109 RY*(26)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.009931868
110 RY*(27)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.420275334
111 RY*(28)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.624352485
112 RY*(29)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.129787752
113 RY*(30)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.009931868
114 RY*(31)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.420275334
115 RY*(32)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 2.624352485
116 RY*(33)Co1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.129787752
117 RY*(34)Co1 s(100.00%) -0.000000000 β -0.106366836
118 RY*(35)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000023 β 4.339493297
119 RY*(36)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000003 β 3.988301774
120 RY*(37)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000008 β 4.204353549
121 RY*(38)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000003 β 3.988301774
122 RY*(39)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000008 β 4.204353549
123 RY*(40)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 4.269872467
124 RY*(41)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 β 4.123136256
125 RY*(42)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 4.242822025
126 RY*(43)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 4.109597323
127 RY*(44)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000001353 β 2.210737325
128 RY*(45)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000014 β 4.258263685
129 RY*(46)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000048 β 24.063442664
130 RY*(47)Co1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000014 β 4.258263685

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Co1 2999 1.000000000 α -277.433118119
2 CR(2)Co1 3000 0.999999952 α -31.873052930
3 CR(3)Co1 3001 1.000000000 α -0.188894176
4 CR(4)Co1 3002 0.999999895 α -28.332796706
5 CR(5)Co1 3003 0.999986318 α -2.443213960
6 CR(6)Co1 3004 0.999999895 α -28.332796706
7 CR(7)Co1 3005 0.999986318 α -2.443213960
8 CR(8)Co1 3006 0.999999895 α -28.332796706
9 CR(9)Co1 3007 0.999986318 α -2.443213960
10 LP(1)Co1 3008 1.000000000 α -4.556939432
11 LP(2)Co1 3009 1.000000000 α -0.231473259
12 LP(3)Co1 3010 1.000000000 α -0.231473259
13 LP(4)Co1 3011 1.000000000 α -0.231473259
14 LP(5)Co1 3012 1.000000000 α -0.267410091
15 LP(6)Co1 3013 1.000000000 α -0.267410091
16 LP*(7)Co1 3014 0.000010153 α 4.188626975
17 LP*(8)Co1 3015 0.000000048 α 24.004365852
18 LP*(9)Co1 3016 -0.000000000 α 7.457800151
19 RY*(1)Co1 3017 0.000000000 α 369.766218378
20 RY*(2)Co1 3018 -0.000000000 α 162.120727859
21 RY*(3)Co1 3019 -0.000000000 α 422.288848315
22 RY*(4)Co1 3020 0.000003261 α 1.547722304
23 RY*(5)Co1 3021 0.000000075 α 16.053904871
24 RY*(6)Co1 3022 0.000000000 α 0.030092676
25 RY*(7)Co1 3023 -0.000000000 α 9.276670010
26 RY*(8)Co1 3024 -0.000000000 α 16.985561893
27 RY*(9)Co1 3025 0.000003261 α 1.547722304
28 RY*(10)Co1 3026 0.000000075 α 16.053904871
29 RY*(11)Co1 3027 0.000000000 α 0.030092676
30 RY*(12)Co1 3028 0.000000000 α 9.276670010
31 RY*(13)Co1 3029 0.000000000 α 16.985561893
32 RY*(14)Co1 3030 0.000003261 α 1.547722304
33 RY*(15)Co1 3031 0.000000074 α 16.052977400
34 RY*(16)Co1 3032 0.000000000 α 0.030092676
35 RY*(17)Co1 3033 0.000000000 α 9.276670010
36 RY*(18)Co1 3034 0.000000000 α 16.985561893
37 RY*(19)Co1 3035 0.000000000 α 0.363382729
38 RY*(20)Co1 3036 0.000000000 α 2.582254073
39 RY*(21)Co1 3037 -0.000000000 α 5.028822973
40 RY*(22)Co1 3038 -0.000000000 α 0.363382729
41 RY*(23)Co1 3039 -0.000000000 α 2.582254073
42 RY*(24)Co1 3040 -0.000000000 α 5.028822973
43 RY*(25)Co1 3041 0.000000000 α 0.363382729
44 RY*(26)Co1 3042 -0.000000000 α 2.582254073
45 RY*(27)Co1 3043 -0.000000000 α 5.028822973
46 RY*(28)Co1 3044 0.000000000 α 0.354474620
47 RY*(29)Co1 3045 -0.000000000 α 2.570247947
48 RY*(30)Co1 3046 0.000000000 α 4.996006730
49 RY*(31)Co1 3047 -0.000000000 α 0.354474620
50 RY*(32)Co1 3048 -0.000000000 α 2.570247947
51 RY*(33)Co1 3049 0.000000000 α 4.996006730
52 RY*(34)Co1 3050 -0.000000000 α 2.148096288
53 RY*(35)Co1 3051 0.000000299 α 4.072130582
54 RY*(36)Co1 3052 0.000003807 α 4.198970469
55 RY*(37)Co1 3053 0.000000112 α 4.078391321
56 RY*(38)Co1 3054 0.000003807 α 4.198970469
57 RY*(39)Co1 3055 0.000000112 α 4.078391321
58 RY*(40)Co1 3056 0.000000000 α 4.205733049
59 RY*(41)Co1 3057 -0.000000000 α 4.082147764
60 RY*(42)Co1 3058 0.000000000 α 4.228058739
61 RY*(43)Co1 3059 0.000000000 α 4.093453899
62 RY*(44)Co1 3060 0.000006345 α 4.194462083
63 RY*(45)Co1 3061 0.000000187 α 4.075887025
64 RY*(46)Co1 3062 0.000006345 α 4.194462083
65 RY*(47)Co1 3063 0.000000187 α 4.075887025
66 CR(1)Co1 3064 1.000000000 β -277.431860070
67 CR(2)Co1 3065 0.999999952 β -31.837129635
68 CR(3)Co1 3066 0.999998647 β -4.452548958
69 CR(4)Co1 3067 0.999999879 β -28.301266927
70 CR(5)Co1 3068 0.999958399 β -2.337581216
71 CR(6)Co1 3069 0.999999879 β -28.301266927
72 CR(7)Co1 3070 0.999958399 β -2.337581216
73 CR(8)Co1 3071 0.999999879 β -28.301266927
74 CR(9)Co1 3072 0.999958399 β -2.337581216
75 LP(1)Co1 3073 1.000000000 β -0.186977011
76 LP(2)Co1 3074 1.000000000 β -0.186977011
77 LP(3)Co1 3075 1.000000000 β -0.186977011
78 LP(4)Co1 3076 0.000041601 β 3.884003936
79 LP(5)Co1 3077 0.000041601 β 3.884003938
80 LP(6)Co1 3078 0.000041601 β 3.884003938
81 LP*(7)Co1 3079 -0.000000000 β 7.461896841
82 LP*(8)Co1 3080 0.000000000 β 369.775443017
83 LP*(9)Co1 3081 -0.000000000 β 162.145156322
84 RY*(1)Co1 3082 0.000000000 β 422.307209898
85 RY*(2)Co1 3083 0.000000022 β 2.107472687
86 RY*(3)Co1 3084 0.000000074 β 16.111446189
87 RY*(4)Co1 3085 0.000000000 β 0.037109017
88 RY*(5)Co1 3086 0.000000000 β 9.307161601
89 RY*(6)Co1 3087 0.000000000 β 17.032668555
90 RY*(7)Co1 3088 0.000000022 β 2.107472687
91 RY*(8)Co1 3089 0.000000074 β 16.111446189
92 RY*(9)Co1 3090 0.000000000 β 0.037109017
93 RY*(10)Co1 3091 0.000000000 β 9.307161601
94 RY*(11)Co1 3092 0.000000000 β 17.032668555
95 RY*(12)Co1 3093 0.000000024 β 1.825889731
96 RY*(13)Co1 3094 0.000000074 β 16.111446136
97 RY*(14)Co1 3095 0.000000000 β 0.037109017
98 RY*(15)Co1 3096 0.000000000 β 9.307161601
99 RY*(16)Co1 3097 0.000000000 β 17.032668555
100 RY*(17)Co1 3098 -0.000000000 β 0.385851526
101 RY*(18)Co1 3099 -0.000000000 β 2.603615035
102 RY*(19)Co1 3100 -0.000000000 β 5.067452919
103 RY*(20)Co1 3101 -0.000000000 β 0.385851526
104 RY*(21)Co1 3102 0.000000000 β 2.603615035
105 RY*(22)Co1 3103 -0.000000000 β 5.067452919
106 RY*(23)Co1 3104 -0.000000000 β 0.385851526
107 RY*(24)Co1 3105 0.000000000 β 2.603615035
108 RY*(25)Co1 3106 -0.000000000 β 5.067452919
109 RY*(26)Co1 3107 0.000000000 β 0.009931868
110 RY*(27)Co1 3108 0.000000000 β 0.420275334
111 RY*(28)Co1 3109 0.000000000 β 2.624352485
112 RY*(29)Co1 3110 0.000000000 β 5.129787752
113 RY*(30)Co1 3111 0.000000000 β 0.009931868
114 RY*(31)Co1 3112 0.000000000 β 0.420275334
115 RY*(32)Co1 3113 0.000000000 β 2.624352485
116 RY*(33)Co1 3114 0.000000000 β 5.129787752
117 RY*(34)Co1 3115 -0.000000000 β -0.106366836
118 RY*(35)Co1 3116 0.000000023 β 4.339493297
119 RY*(36)Co1 3117 0.000000003 β 3.988301774
120 RY*(37)Co1 3118 0.000000008 β 4.204353549
121 RY*(38)Co1 3119 0.000000003 β 3.988301774
122 RY*(39)Co1 3120 0.000000008 β 4.204353549
123 RY*(40)Co1 3121 0.000000000 β 4.269872467
124 RY*(41)Co1 3122 -0.000000000 β 4.123136256
125 RY*(42)Co1 3123 0.000000000 β 4.242822025
126 RY*(43)Co1 3124 0.000000000 β 4.109597323
127 RY*(44)Co1 3125 0.000001353 β 2.210737325
128 RY*(45)Co1 3126 0.000000014 β 4.258263685
129 RY*(46)Co1 3127 0.000000048 β 24.063442664
130 RY*(47)Co1 3128 0.000000014 β 4.258263685

Quote

TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN