WebMO Job Summary

33552: Ni (triplet), 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 Ni(3)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -1508.25077042 Hartree
Dipole Moment 0.0000 Debye
Server class (34157)
CPU time 3.4 sec

Partial Charges

Atom Symbol Charge
1 Ni -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -299.76711
2 A1G 1 α -35.68517
3 T1U 1 α -31.15179
4 T1U 1 α -31.11693
5 T1U 1 α -31.11693
6 - 1 α -3.97773
7 T1U 1 α -2.61707
8 T1U 1 α -2.54732
9 T1U 1 α -2.54732
10 - 1 α -0.30452
11 - 1 α -0.25684
12 - 1 α -0.25684
13 - 1 α -0.23022
14 - 1 α -0.23022
15 - 1 α -0.19293
16 - 0 α -0.02072
17 - 0 α -0.01455
18 - 0 α -0.01455
19 A1G 0 α 0.01098
20 - 0 α 0.19964
21 - 0 α 0.2009
22 - 0 α 0.20997
23 - 0 α 0.20997
24 - 0 α 0.28016
25 - 0 α 0.28611
26 - 0 α 0.28611
27 - 0 α 0.29236
28 - 0 α 0.29236
29 - 0 α 1.56593
30 T2G 0 α 1.59001
31 T2G 0 α 1.59001
32 - 0 α 1.60633
33 T2G 0 α 1.60633
34 - 0 α 1.74022
35 - 0 α 1.7761
36 - 0 α 1.7761
37 - 0 α 1.92473
38 - 0 α 1.93112
39 - 0 α 1.93112
40 - 0 α 1.94586
41 A2U 0 α 1.94586
42 - 0 α 1.95405
43 - 0 α 1.95405
44 - 0 α 3.23798
45 - 0 α 6.70135
46 T2G 0 α 6.74385
47 T2G 0 α 6.74385
48 - 0 α 6.76929
49 T2G 0 α 6.76929
50 - 0 α 7.18555
51 - 0 α 7.20482
52 - 0 α 7.20482
53 - 0 α 7.24581
54 A2U 0 α 7.24581
55 - 0 α 7.25876
56 - 0 α 7.25876
57 - 0 α 8.64834
58 - 0 α 8.70469
59 - 0 α 8.70469
60 A1G 0 α 29.42336
61 T1U 0 α 36.22527
62 T1U 0 α 36.27647
63 T1U 0 α 36.27647
64 A1G 0 α 161.9211
65 A1G 0 α 844.61107
66 A1G 1 β -299.76574
67 A1G 1 β -35.66167
68 T1U 1 β -31.11997
69 T1U 1 β -31.10469
70 T1U 1 β -31.10469
71 A1G 1 β -3.92453
72 T1U 1 β -2.52271
73 T1U 1 β -2.51219
74 T1U 1 β -2.51219
75 - 1 β -0.2345
76 - 1 β -0.2345
77 - 1 β -0.19794
78 - 1 β -0.19794
79 - 0 β -0.1162
80 - 0 β -0.04214
81 T1U 0 β 0.00102
82 T1U 0 β 0.00178
83 T1U 0 β 0.00178
84 A1G 0 β 0.01703
85 - 0 β 0.21874
86 T1U 0 β 0.22593
87 T1U 0 β 0.22928
88 T1U 0 β 0.22928
89 - 0 β 0.30121
90 - 0 β 0.30121
91 - 0 β 0.30951
92 - 0 β 0.30951
93 - 0 β 0.32305
94 T2G 0 β 1.61146
95 T2G 0 β 1.61146
96 T2G 0 β 1.63308
97 - 0 β 1.63308
98 - 0 β 1.64815
99 - 0 β 1.78694
100 - 0 β 1.79908
101 - 0 β 1.79908
102 A2U 0 β 1.9626
103 - 0 β 1.9626
104 - 0 β 1.97065
105 - 0 β 1.97065
106 - 0 β 1.97895
107 - 0 β 1.98042
108 - 0 β 1.98042
109 A1G 0 β 3.27514
110 T2G 0 β 6.76188
111 T2G 0 β 6.76188
112 T2G 0 β 6.79481
113 EG 0 β 6.79481
114 EG 0 β 6.8041
115 A2U 0 β 7.2545
116 - 0 β 7.2545
117 - 0 β 7.26579
118 - 0 β 7.26579
119 - 0 β 7.28073
120 - 0 β 7.28826
121 - 0 β 7.28826
122 T1U 0 β 8.7069
123 T1U 0 β 8.72911
124 T1U 0 β 8.72911
125 A1G 0 β 29.45689
126 T1U 0 β 36.27035
127 T1U 0 β 36.29441
128 T1U 0 β 36.29441
129 A1G 0 β 161.93467
130 A1G 0 β 844.61508
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Ni -1.00000  

Natural Population Analysis

Atom Symbol Charge
1 Ni 1.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Ni1 Cor(1S) 1.000000000 - -299.760735618
2 Ni1 Cor(2S) 0.999999691 - -35.586198412
3 Ni1 Cor(3S) 0.999978919 - -4.082388652
4 Ni1 Val(4S) 0.999766348 - -0.192779614
5 Ni1 Ryd(5S) 0.000006067 - 0.172334835
6 Ni1 Ryd(7S) 0.000000312 - 3.220754526
7 Ni1 Ryd(9S) 0.000000000 - 432.523645065
8 Ni1 Ryd(8S) 0.000000009 - 29.106291292
9 Ni1 Ryd(10S) -0.000000000 - 573.512987126
10 Ni1 Ryd(6S) 0.000000000 - 0.869702073
11 Ni1 Cor(2p) 0.999999994 - -31.082176796
12 Ni1 Cor(3p) 0.999992657 - -2.582018275
13 Ni1 Val(5p) 0.000000340 - 1.257418054
14 Ni1 Ryd(6p) 0.000000252 - 3.833004337
15 Ni1 Ryd(7p) 0.000000000 - 20.186316009
16 Ni1 Ryd(8p) 0.000000005 - 21.283314109
17 Ni1 Ryd(4p) 0.000000000 - 0.392934634
18 Ni1 Cor(2p) 0.999999994 - -31.082176798
19 Ni1 Cor(3p) 0.999992657 - -2.582018279
20 Ni1 Val(5p) 0.000000340 - 1.257418051
21 Ni1 Ryd(6p) 0.000000252 - 3.833004335
22 Ni1 Ryd(7p) 0.000000000 - 20.186316006
23 Ni1 Ryd(8p) 0.000000005 - 21.283314107
24 Ni1 Ryd(4p) 0.000000000 - 0.392934633
25 Ni1 Cor(2p) 0.999999831 - -31.116334441
26 Ni1 Cor(3p) 0.999929212 - -2.651990627
27 Ni1 Val(5p) 0.000008515 - 1.218713708
28 Ni1 Ryd(6p) 0.000000072 - 3.796830072
29 Ni1 Ryd(7p) 0.000000000 - 20.146714709
30 Ni1 Ryd(8p) 0.000000081 - 21.241323218
31 Ni1 Ryd(4p) 0.000000000 - 0.390617009
32 Ni1 Val(3d) 0.999907878 - -0.230155064
33 Ni1 Ryd(4d) 0.000092009 - 0.431489606
34 Ni1 Ryd(5d) 0.000000011 - 1.517272867
35 Ni1 Ryd(6d) 0.000000103 - 6.719154447
36 Ni1 Val(3d) 0.999979630 - -0.256825459
37 Ni1 Ryd(4d) 0.000019992 - 0.421247446
38 Ni1 Ryd(5d) 0.000000351 - 1.505699724
39 Ni1 Ryd(6d) 0.000000027 - 6.693010420
40 Ni1 Val(3d) 0.999979630 - -0.256825461
41 Ni1 Ryd(4d) 0.000019992 - 0.421247445
42 Ni1 Ryd(5d) 0.000000351 - 1.505699723
43 Ni1 Ryd(6d) 0.000000027 - 6.693010419
44 Ni1 Val(3d) 0.999907878 - -0.230155068
45 Ni1 Ryd(4d) 0.000092009 - 0.431489605
46 Ni1 Ryd(5d) 0.000000011 - 1.517272866
47 Ni1 Ryd(6d) 0.000000103 - 6.719154444
48 Ni1 Val(3d) 0.999015111 - -0.304351321
49 Ni1 Ryd(4d) 0.001223182 - 0.407280645
50 Ni1 Ryd(5d) 0.000009780 - 1.490012749
51 Ni1 Ryd(6d) 0.000000581 - 6.648835622
52 Ni1 Ryd(5f) 0.000062027 - 5.038583680
53 Ni1 Ryd(4f) 0.000000263 - 4.069705273
54 Ni1 Ryd(5f) 0.000006751 - 5.056550840
55 Ni1 Ryd(4f) 0.000000002 - 4.079019639
56 Ni1 Ryd(5f) 0.000006751 - 5.056550838
57 Ni1 Ryd(4f) 0.000000002 - 4.079019637
58 Ni1 Ryd(5f) 0.000000000 - 5.094654023
59 Ni1 Ryd(4f) 0.000000000 - 4.097017571
60 Ni1 Ryd(5f) 0.000000000 - 5.094654026
61 Ni1 Ryd(4f) 0.000000000 - 4.097017573
62 Ni1 Ryd(5f) 0.000000000 - 5.107171731
63 Ni1 Ryd(4f) 0.000000000 - 4.105639547
64 Ni1 Ryd(5f) 0.000000000 - 5.107171731
65 Ni1 Ryd(4f) 0.000000000 - 4.105639547

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Ni1 s(100.00%) 1.000000000 α -299.760735618
2 CR(2)Ni1 s(100.00%) 0.999999691 α -35.586198412
3 CR(3)Ni1 s(100.00%) 0.999978919 α -4.082388652
4 CR(4)Ni1 s(0.00%)p1.00(100.00%) 0.999999994 α -31.082176796
5 CR(5)Ni1 s(0.00%)p1.00(100.00%) 0.999992657 α -2.582018275
6 CR(6)Ni1 s(0.00%)p1.00(100.00%) 0.999999994 α -31.082176798
7 CR(7)Ni1 s(0.00%)p1.00(100.00%) 0.999992657 α -2.582018279
8 CR(8)Ni1 s(0.00%)p1.00(100.00%) 0.999999831 α -31.116334441
9 CR(9)Ni1 s(0.00%)p1.00(100.00%) 0.999929212 α -2.651990627
10 LP(1)Ni1 s(99.98%)p0.00(0.00%)d0.00(0.02%) 1.000000000 α -0.192950146
11 LP(2)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.230215111
12 LP(3)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.256838052
13 LP(4)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.256838053
14 LP(5)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.230215115
15 LP(6)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.305057860
16 LP*(7)Ni1 s(0.00%)p1.00(12.03%)d0.00(0.00%) 0.000070789 α 4.873551449
17 LP*(8)Ni1 s(2.10%)p0.00(0.00%)d46.69(97.90%) 0.000021084 α 1.059181400
18 LP*(9)Ni1 s(100.00%) 0.000000000 α 432.523645117
19 RY*(1)Ni1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000009 α 29.105731672
20 RY*(2)Ni1 s(100.00%) -0.000000000 α 573.512987126
21 RY*(3)Ni1 s(100.00%) 0.000000000 α 0.869702073
22 RY*(4)Ni1 s(0.00%)p1.00(100.00%) 0.000000340 α 1.257418054
23 RY*(5)Ni1 s(0.00%)p1.00(100.00%) 0.000000252 α 3.833004337
24 RY*(6)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 α 20.186316009
25 RY*(7)Ni1 s(0.00%)p1.00(100.00%) 0.000000005 α 21.283314109
26 RY*(8)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.392934634
27 RY*(9)Ni1 s(0.00%)p1.00(100.00%) 0.000000340 α 1.257418051
28 RY*(10)Ni1 s(0.00%)p1.00(100.00%) 0.000000252 α 3.833004335
29 RY*(11)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 α 20.186316006
30 RY*(12)Ni1 s(0.00%)p1.00(100.00%) 0.000000005 α 21.283314107
31 RY*(13)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.392934633
32 RY*(14)Ni1 s(0.00%)p1.00(87.95%)d0.00(0.00%) 0.000000018 α 1.678686430
33 RY*(15)Ni1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000000058 α 3.789556523
34 RY*(16)Ni1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 20.145298006
35 RY*(17)Ni1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000081 α 21.240651849
36 RY*(18)Ni1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 α 0.390665771
37 RY*(19)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.431550495
38 RY*(20)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.517272112
39 RY*(21)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 6.719154362
40 RY*(22)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.421261003
41 RY*(23)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.505698298
42 RY*(24)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.693010882
43 RY*(25)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.421261002
44 RY*(26)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.505698296
45 RY*(27)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.693010881
46 RY*(28)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.431550494
47 RY*(29)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.517272110
48 RY*(30)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 6.719154358
49 RY*(31)Ni1 s(98.97%)p0.00(0.00%)d0.01(1.03%) 0.000000000 α 0.176009941
50 RY*(32)Ni1 s(0.68%)p0.00(0.00%)d99.99(99.32%) 0.000000002 α 0.921471257
51 RY*(33)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000292 α 6.620767359
52 RY*(34)Ni1 s(98.27%)p0.00(0.00%)d0.02(1.73%) 0.000000004 α 3.163225059
53 RY*(35)Ni1 s(0.00%)p1.00(0.04%)d0.00(0.00%) 0.000000012 α 3.784077641
54 RY*(36)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000006751 α 5.056550840
55 RY*(37)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000002 α 4.079019639
56 RY*(38)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000006751 α 5.056550838
57 RY*(39)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000002 α 4.079019637
58 RY*(40)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 5.094654023
59 RY*(41)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.097017571
60 RY*(42)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 5.094654026
61 RY*(43)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.097017573
62 RY*(44)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 5.107171731
63 RY*(45)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.105639547
64 RY*(46)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 5.107171731
65 RY*(47)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 4.105639547
66 CR(1)Ni1 s(100.00%) 1.000000000 β -299.759372694
67 CR(2)Ni1 s(100.00%) 0.999999933 β -35.563971750
68 CR(3)Ni1 s(100.00%) 0.999986929 β -4.028538134
69 CR(4)Ni1 s(0.00%)p1.00(100.00%) 0.999999968 β -31.070473233
70 CR(5)Ni1 s(0.00%)p1.00(100.00%) 0.999979840 β -2.546256951
71 CR(6)Ni1 s(0.00%)p1.00(100.00%) 0.999999968 β -31.070473234
72 CR(7)Ni1 s(0.00%)p1.00(100.00%) 0.999979840 β -2.546256951
73 CR(8)Ni1 s(0.00%)p1.00(100.00%) 0.999999949 β -31.086062841
74 CR(9)Ni1 s(0.00%)p1.00(100.00%) 0.999988672 β -2.556542537
75 LP(1)Ni1 s(99.98%)p0.00(0.00%)d0.00(0.02%) 1.000000000 β -0.197939347
76 LP(2)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.234504575
77 LP(3)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.234504577
78 LP(4)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 β -0.197939320
79 LP(5)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000013075 β 0.323169882
80 LP(6)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000010278 β 5.103315472
81 LP*(7)Ni1 s(0.00%)p1.00(12.03%)d0.00(0.00%) 0.000020160 β 4.723444175
82 LP*(8)Ni1 s(2.10%)p0.00(0.00%)d46.69(97.90%) 0.000020160 β 4.723444229
83 LP*(9)Ni1 s(100.00%) 0.000000009 β 29.138403312
84 RY*(1)Ni1 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 573.525391792
85 RY*(2)Ni1 s(100.00%) -0.000000000 β 0.874597856
86 RY*(3)Ni1 s(100.00%) 0.000000003 β 1.489114554
87 RY*(4)Ni1 s(0.00%)p1.00(100.00%) 0.000000008 β 3.847514129
88 RY*(5)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 β 20.210511096
89 RY*(6)Ni1 s(0.00%)p1.00(100.00%) 0.000000015 β 21.288131050
90 RY*(7)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.395789934
91 RY*(8)Ni1 s(0.00%)p1.00(100.00%) 0.000000003 β 1.489114464
92 RY*(9)Ni1 s(0.00%)p1.00(100.00%) 0.000000008 β 3.847514128
93 RY*(10)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 β 20.210511099
94 RY*(11)Ni1 s(0.00%)p1.00(100.00%) 0.000000015 β 21.288131048
95 RY*(12)Ni1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.395789941
96 RY*(13)Ni1 s(0.00%)p1.00(100.00%) 0.000000016 β 1.305836572
97 RY*(14)Ni1 s(0.00%)p1.00(87.95%)d0.00(0.00%) 0.000000539 β 3.846523684
98 RY*(15)Ni1 s(0.00%)p1.00(99.98%)d0.00(0.00%) 0.000000001 β 20.188080878
99 RY*(16)Ni1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000008 β 21.286184994
100 RY*(17)Ni1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 0.395658899
101 RY*(18)Ni1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 β 0.454497908
102 RY*(19)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 1.537781497
103 RY*(20)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 6.745115624
104 RY*(21)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.440673813
105 RY*(22)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 1.522699779
106 RY*(23)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 6.711182826
107 RY*(24)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.440673812
108 RY*(25)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 1.522699778
109 RY*(26)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 6.711182824
110 RY*(27)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.454497936
111 RY*(28)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 1.537781515
112 RY*(29)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 6.745115632
113 RY*(30)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β -0.113964922
114 RY*(31)Ni1 s(98.97%)p0.00(0.00%)d0.01(1.03%) 0.000000001 β 0.373391279
115 RY*(32)Ni1 s(0.68%)p0.00(0.00%)d99.99(99.32%) 0.000000001 β 1.476166471
116 RY*(33)Ni1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000046 β 6.660375133
117 RY*(34)Ni1 s(98.27%)p0.00(0.00%)d0.02(1.73%) 0.000000001 β 0.188120229
118 RY*(35)Ni1 s(0.00%)p1.00(0.04%)d0.00(0.00%) 0.000000538 β 4.125151398
119 RY*(36)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000006 β 3.159960577
120 RY*(37)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000007 β 4.335425184
121 RY*(38)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 432.528828436
122 RY*(39)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000007 β 4.335425217
123 RY*(40)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 β 5.103218254
124 RY*(41)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 4.113888661
125 RY*(42)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 5.103218246
126 RY*(43)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 4.113888601
127 RY*(44)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 β 5.135723775
128 RY*(45)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 4.132955619
129 RY*(46)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) -0.000000000 β 5.135723775
130 RY*(47)Ni1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 4.132955619

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Ni1 3194 1.000000000 α -299.760735618
2 CR(2)Ni1 3195 0.999999691 α -35.586198412
3 CR(3)Ni1 3196 0.999978919 α -4.082388652
4 CR(4)Ni1 3197 0.999999994 α -31.082176796
5 CR(5)Ni1 3198 0.999992657 α -2.582018275
6 CR(6)Ni1 3199 0.999999994 α -31.082176798
7 CR(7)Ni1 3200 0.999992657 α -2.582018279
8 CR(8)Ni1 3201 0.999999831 α -31.116334441
9 CR(9)Ni1 3202 0.999929212 α -2.651990627
10 LP(1)Ni1 3203 1.000000000 α -0.192950146
11 LP(2)Ni1 3204 1.000000000 α -0.230215111
12 LP(3)Ni1 3205 1.000000000 α -0.256838052
13 LP(4)Ni1 3206 1.000000000 α -0.256838053
14 LP(5)Ni1 3207 1.000000000 α -0.230215115
15 LP(6)Ni1 3208 1.000000000 α -0.305057860
16 LP*(7)Ni1 3209 0.000070789 α 4.873551449
17 LP*(8)Ni1 3210 0.000021084 α 1.059181400
18 LP*(9)Ni1 3211 0.000000000 α 432.523645117
19 RY*(1)Ni1 3212 0.000000009 α 29.105731672
20 RY*(2)Ni1 3213 -0.000000000 α 573.512987126
21 RY*(3)Ni1 3214 0.000000000 α 0.869702073
22 RY*(4)Ni1 3215 0.000000340 α 1.257418054
23 RY*(5)Ni1 3216 0.000000252 α 3.833004337
24 RY*(6)Ni1 3217 0.000000000 α 20.186316009
25 RY*(7)Ni1 3218 0.000000005 α 21.283314109
26 RY*(8)Ni1 3219 0.000000000 α 0.392934634
27 RY*(9)Ni1 3220 0.000000340 α 1.257418051
28 RY*(10)Ni1 3221 0.000000252 α 3.833004335
29 RY*(11)Ni1 3222 0.000000000 α 20.186316006
30 RY*(12)Ni1 3223 0.000000005 α 21.283314107
31 RY*(13)Ni1 3224 0.000000000 α 0.392934633
32 RY*(14)Ni1 3225 0.000000018 α 1.678686430
33 RY*(15)Ni1 3226 0.000000058 α 3.789556523
34 RY*(16)Ni1 3227 0.000000000 α 20.145298006
35 RY*(17)Ni1 3228 0.000000081 α 21.240651849
36 RY*(18)Ni1 3229 0.000000000 α 0.390665771
37 RY*(19)Ni1 3230 0.000000000 α 0.431550495
38 RY*(20)Ni1 3231 -0.000000000 α 1.517272112
39 RY*(21)Ni1 3232 -0.000000000 α 6.719154362
40 RY*(22)Ni1 3233 -0.000000000 α 0.421261003
41 RY*(23)Ni1 3234 -0.000000000 α 1.505698298
42 RY*(24)Ni1 3235 0.000000000 α 6.693010882
43 RY*(25)Ni1 3236 0.000000000 α 0.421261002
44 RY*(26)Ni1 3237 0.000000000 α 1.505698296
45 RY*(27)Ni1 3238 0.000000000 α 6.693010881
46 RY*(28)Ni1 3239 0.000000000 α 0.431550494
47 RY*(29)Ni1 3240 -0.000000000 α 1.517272110
48 RY*(30)Ni1 3241 0.000000000 α 6.719154358
49 RY*(31)Ni1 3242 0.000000000 α 0.176009941
50 RY*(32)Ni1 3243 0.000000002 α 0.921471257
51 RY*(33)Ni1 3244 0.000000292 α 6.620767359
52 RY*(34)Ni1 3245 0.000000004 α 3.163225059
53 RY*(35)Ni1 3246 0.000000012 α 3.784077641
54 RY*(36)Ni1 3247 0.000006751 α 5.056550840
55 RY*(37)Ni1 3248 0.000000002 α 4.079019639
56 RY*(38)Ni1 3249 0.000006751 α 5.056550838
57 RY*(39)Ni1 3250 0.000000002 α 4.079019637
58 RY*(40)Ni1 3251 0.000000000 α 5.094654023
59 RY*(41)Ni1 3252 0.000000000 α 4.097017571
60 RY*(42)Ni1 3253 0.000000000 α 5.094654026
61 RY*(43)Ni1 3254 0.000000000 α 4.097017573
62 RY*(44)Ni1 3255 0.000000000 α 5.107171731
63 RY*(45)Ni1 3256 0.000000000 α 4.105639547
64 RY*(46)Ni1 3257 0.000000000 α 5.107171731
65 RY*(47)Ni1 3258 0.000000000 α 4.105639547
66 CR(1)Ni1 3259 1.000000000 β -299.759372694
67 CR(2)Ni1 3260 0.999999933 β -35.563971750
68 CR(3)Ni1 3261 0.999986929 β -4.028538134
69 CR(4)Ni1 3262 0.999999968 β -31.070473233
70 CR(5)Ni1 3263 0.999979840 β -2.546256951
71 CR(6)Ni1 3264 0.999999968 β -31.070473234
72 CR(7)Ni1 3265 0.999979840 β -2.546256951
73 CR(8)Ni1 3266 0.999999949 β -31.086062841
74 CR(9)Ni1 3267 0.999988672 β -2.556542537
75 LP(1)Ni1 3268 1.000000000 β -0.197939347
76 LP(2)Ni1 3269 1.000000000 β -0.234504575
77 LP(3)Ni1 3270 1.000000000 β -0.234504577
78 LP(4)Ni1 3271 1.000000000 β -0.197939320
79 LP(5)Ni1 3272 0.000013075 β 0.323169882
80 LP(6)Ni1 3273 0.000010278 β 5.103315472
81 LP*(7)Ni1 3274 0.000020160 β 4.723444175
82 LP*(8)Ni1 3275 0.000020160 β 4.723444229
83 LP*(9)Ni1 3276 0.000000009 β 29.138403312
84 RY*(1)Ni1 3277 0.000000000 β 573.525391792
85 RY*(2)Ni1 3278 -0.000000000 β 0.874597856
86 RY*(3)Ni1 3279 0.000000003 β 1.489114554
87 RY*(4)Ni1 3280 0.000000008 β 3.847514129
88 RY*(5)Ni1 3281 0.000000000 β 20.210511096
89 RY*(6)Ni1 3282 0.000000015 β 21.288131050
90 RY*(7)Ni1 3283 0.000000000 β 0.395789934
91 RY*(8)Ni1 3284 0.000000003 β 1.489114464
92 RY*(9)Ni1 3285 0.000000008 β 3.847514128
93 RY*(10)Ni1 3286 0.000000000 β 20.210511099
94 RY*(11)Ni1 3287 0.000000015 β 21.288131048
95 RY*(12)Ni1 3288 0.000000000 β 0.395789941
96 RY*(13)Ni1 3289 0.000000016 β 1.305836572
97 RY*(14)Ni1 3290 0.000000539 β 3.846523684
98 RY*(15)Ni1 3291 0.000000001 β 20.188080878
99 RY*(16)Ni1 3292 0.000000008 β 21.286184994
100 RY*(17)Ni1 3293 0.000000000 β 0.395658899
101 RY*(18)Ni1 3294 -0.000000000 β 0.454497908
102 RY*(19)Ni1 3295 -0.000000000 β 1.537781497
103 RY*(20)Ni1 3296 0.000000000 β 6.745115624
104 RY*(21)Ni1 3297 0.000000000 β 0.440673813
105 RY*(22)Ni1 3298 0.000000000 β 1.522699779
106 RY*(23)Ni1 3299 0.000000000 β 6.711182826
107 RY*(24)Ni1 3300 0.000000000 β 0.440673812
108 RY*(25)Ni1 3301 -0.000000000 β 1.522699778
109 RY*(26)Ni1 3302 -0.000000000 β 6.711182824
110 RY*(27)Ni1 3303 0.000000000 β 0.454497936
111 RY*(28)Ni1 3304 -0.000000000 β 1.537781515
112 RY*(29)Ni1 3305 -0.000000000 β 6.745115632
113 RY*(30)Ni1 3306 0.000000000 β -0.113964922
114 RY*(31)Ni1 3307 0.000000001 β 0.373391279
115 RY*(32)Ni1 3308 0.000000001 β 1.476166471
116 RY*(33)Ni1 3309 0.000000046 β 6.660375133
117 RY*(34)Ni1 3310 0.000000001 β 0.188120229
118 RY*(35)Ni1 3311 0.000000538 β 4.125151398
119 RY*(36)Ni1 3312 0.000000006 β 3.159960577
120 RY*(37)Ni1 3313 0.000000007 β 4.335425184
121 RY*(38)Ni1 3314 0.000000000 β 432.528828436
122 RY*(39)Ni1 3315 0.000000007 β 4.335425217
123 RY*(40)Ni1 3316 -0.000000000 β 5.103218254
124 RY*(41)Ni1 3317 0.000000000 β 4.113888661
125 RY*(42)Ni1 3318 0.000000000 β 5.103218246
126 RY*(43)Ni1 3319 0.000000000 β 4.113888601
127 RY*(44)Ni1 3320 -0.000000000 β 5.135723775
128 RY*(45)Ni1 3321 0.000000000 β 4.132955619
129 RY*(46)Ni1 3322 -0.000000000 β 5.135723775
130 RY*(47)Ni1 3323 0.000000000 β 4.132955619

Quote

I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN