WebMO Job Summary

33542: Cr (septet), 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 Cr(7)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -1044.42358688 Hartree
Dipole Moment 0.0000 Debye
Server class (34147)
CPU time 3.1 sec

Partial Charges

Atom Symbol Charge
1 Cr -0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -215.59475
2 A1G 1 α -24.57236
3 T1U 1 α -20.86946
4 T1U 1 α -20.86946
5 T1U 1 α -20.86946
6 A1G 1 α -2.84389
7 T1U 1 α -1.80154
8 T1U 1 α -1.80154
9 T1U 1 α -1.80154
10 T2G 1 α -0.18412
11 T2G 1 α -0.18412
12 T2G 1 α -0.18412
13 EG 1 α -0.18412
14 EG 1 α -0.18412
15 A1G 1 α -0.17417
16 T1U 0 α -0.02478
17 T1U 0 α -0.02478
18 T1U 0 α -0.02478
19 A1G 0 α 0.00671
20 A1G 0 α 0.15363
21 T1U 0 α 0.17112
22 T1U 0 α 0.17112
23 T1U 0 α 0.17112
24 T2G 0 α 0.19267
25 T2G 0 α 0.19267
26 T2G 0 α 0.19267
27 EG 0 α 0.19267
28 EG 0 α 0.19267
29 T2G 0 α 1.1326
30 T2G 0 α 1.1326
31 T2G 0 α 1.1326
32 EG 0 α 1.1326
33 EG 0 α 1.1326
34 T2U 0 α 1.25179
35 T2U 0 α 1.25179
36 T2U 0 α 1.25179
37 A2U 0 α 1.25179
38 T1U 0 α 1.25179
39 T1U 0 α 1.25179
40 T1U 0 α 1.25179
41 T1U 0 α 1.39617
42 T1U 0 α 1.39617
43 T1U 0 α 1.39617
44 A1G 0 α 2.2797
45 T2G 0 α 4.78282
46 T2G 0 α 4.78282
47 T2G 0 α 4.78282
48 EG 0 α 4.78282
49 EG 0 α 4.78282
50 T2U 0 α 4.82608
51 T2U 0 α 4.82608
52 T2U 0 α 4.82608
53 A2U 0 α 4.82608
54 T1U 0 α 4.82608
55 T1U 0 α 4.82608
56 T1U 0 α 4.82608
57 T1U 0 α 6.80194
58 T1U 0 α 6.80194
59 T1U 0 α 6.80194
60 A1G 0 α 21.5634
61 T1U 0 α 29.28158
62 T1U 0 α 29.28158
63 T1U 0 α 29.28158
64 A1G 0 α 126.84916
65 A1G 0 α 682.5386
66 A1G 1 β -215.5942
67 A1G 1 β -24.50574
68 T1U 1 β -20.81483
69 T1U 1 β -20.81483
70 T1U 1 β -20.81483
71 A1G 1 β -2.65487
72 T1U 1 β -1.60195
73 T1U 1 β -1.60195
74 T1U 1 β -1.60195
75 A1G 0 β -0.07545
76 T1U 0 β 0.01467
77 T1U 0 β 0.01467
78 T1U 0 β 0.01467
79 A1G 0 β 0.01746
80 T2G 0 β 0.05679
81 T2G 0 β 0.05679
82 T2G 0 β 0.05679
83 EG 0 β 0.05679
84 EG 0 β 0.05679
85 A1G 0 β 0.19462
86 T1U 0 β 0.21672
87 T1U 0 β 0.21672
88 T1U 0 β 0.21672
89 T2G 0 β 0.26241
90 T2G 0 β 0.26241
91 T2G 0 β 0.26241
92 EG 0 β 0.26241
93 EG 0 β 0.26241
94 T2G 0 β 1.23525
95 T2G 0 β 1.23525
96 T2G 0 β 1.23525
97 EG 0 β 1.23525
98 EG 0 β 1.23525
99 T2U 0 β 1.33148
100 T2U 0 β 1.33148
101 T2U 0 β 1.33148
102 A2U 0 β 1.33148
103 T1U 0 β 1.33148
104 T1U 0 β 1.33148
105 T1U 0 β 1.33148
106 T1U 0 β 1.489
107 T1U 0 β 1.489
108 T1U 0 β 1.489
109 A1G 0 β 2.3989
110 T2G 0 β 4.91316
111 T2G 0 β 4.91316
112 T2G 0 β 4.91316
113 EG 0 β 4.91316
114 EG 0 β 4.91316
115 T2U 0 β 4.98253
116 T2U 0 β 4.98253
117 T2U 0 β 4.98253
118 A2U 0 β 4.98253
119 T1U 0 β 4.98253
120 T1U 0 β 4.98253
121 T1U 0 β 4.98253
122 T1U 0 β 6.92691
123 T1U 0 β 6.92691
124 T1U 0 β 6.92691
125 A1G 0 β 21.66398
126 T1U 0 β 29.36285
127 T1U 0 β 29.36285
128 T1U 0 β 29.36285
129 A1G 0 β 126.88324
130 A1G 0 β 682.54597
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Cr -3.00000  

Natural Population Analysis

Atom Symbol Charge
1 Cr 3.00000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Cr1 Cor(1S) 1.000000000 - -215.594745210
2 Cr1 Cor(2S) 0.999999692 - -23.655566222
3 Cr1 Val(3S) 0.999996566 - -3.760624247
4 Cr1 Cor(4S) 1.000000000 - -0.174196466
5 Cr1 Ryd(6S) 0.000003434 - 1.730407857
6 Cr1 Ryd(7S) 0.000000308 - 16.168451292
7 Cr1 Ryd(8S) 0.000000000 - 50.363422987
8 Cr1 Ryd(9S) 0.000000000 - 229.030421157
9 Cr1 Ryd(5S) -0.000000000 - 0.171571588
10 Cr1 Ryd(10S) -0.000000000 - 535.926892298
11 Cr1 Cor(2p) 0.999999493 - -20.627562662
12 Cr1 Cor(3p) 0.999982876 - -2.043375249
13 Cr1 Val(5p) 0.000017124 - 0.885193775
14 Cr1 Ryd(6p) 0.000000507 - 9.868107611
15 Cr1 Ryd(4p) 0.000000000 - 0.030950150
16 Cr1 Ryd(7p) -0.000000000 - 12.126301562
17 Cr1 Ryd(8p) -0.000000000 - 14.715414713
18 Cr1 Cor(2p) 0.999999493 - -20.627562662
19 Cr1 Cor(3p) 0.999982876 - -2.043375249
20 Cr1 Val(5p) 0.000017124 - 0.885193775
21 Cr1 Ryd(6p) 0.000000507 - 9.868107611
22 Cr1 Ryd(4p) 0.000000000 - 0.030950150
23 Cr1 Ryd(7p) -0.000000000 - 12.126301562
24 Cr1 Ryd(8p) -0.000000000 - 14.715414713
25 Cr1 Cor(2p) 0.999999493 - -20.627562662
26 Cr1 Cor(3p) 0.999982876 - -2.043375249
27 Cr1 Val(5p) 0.000017124 - 0.885193775
28 Cr1 Ryd(6p) 0.000000507 - 9.868107611
29 Cr1 Ryd(4p) 0.000000000 - 0.030950150
30 Cr1 Ryd(7p) -0.000000000 - 12.126301562
31 Cr1 Ryd(8p) -0.000000000 - 14.715414713
32 Cr1 Val(3d) 1.000000000 - -0.184118682
33 Cr1 Ryd(5d) 0.000000000 - 1.279556737
34 Cr1 Ryd(4d) 0.000000000 - 0.271585124
35 Cr1 Ryd(6d) 0.000000000 - 4.556950311
36 Cr1 Val(3d) 1.000000000 - -0.184118682
37 Cr1 Ryd(5d) -0.000000000 - 1.279556737
38 Cr1 Ryd(4d) 0.000000000 - 0.271585124
39 Cr1 Ryd(6d) 0.000000000 - 4.556950311
40 Cr1 Val(3d) 1.000000000 - -0.184118682
41 Cr1 Ryd(5d) -0.000000000 - 1.279556737
42 Cr1 Ryd(4d) 0.000000000 - 0.271585124
43 Cr1 Ryd(6d) 0.000000000 - 4.556950311
44 Cr1 Val(3d) 1.000000000 - -0.184118681
45 Cr1 Ryd(5d) 0.000000000 - 1.279556737
46 Cr1 Ryd(4d) -0.000000000 - 0.271585124
47 Cr1 Ryd(6d) -0.000000000 - 4.556950311
48 Cr1 Val(3d) 1.000000000 - -0.184118681
49 Cr1 Ryd(5d) -0.000000000 - 1.279556737
50 Cr1 Ryd(4d) -0.000000000 - 0.271585124
51 Cr1 Ryd(6d) 0.000000000 - 4.556950311
52 Cr1 Ryd(4f) 0.000000000 - 2.534571020
53 Cr1 Ryd(5f) 0.000000000 - 3.543300298
54 Cr1 Ryd(4f) 0.000000000 - 2.534571020
55 Cr1 Ryd(5f) 0.000000000 - 3.543300298
56 Cr1 Ryd(4f) 0.000000000 - 2.534571020
57 Cr1 Ryd(5f) 0.000000000 - 3.543300298
58 Cr1 Ryd(4f) 0.000000000 - 2.534571019
59 Cr1 Ryd(5f) 0.000000000 - 3.543300298
60 Cr1 Ryd(4f) 0.000000000 - 2.534571020
61 Cr1 Ryd(5f) 0.000000000 - 3.543300298
62 Cr1 Ryd(4f) 0.000000000 - 2.534571020
63 Cr1 Ryd(5f) 0.000000000 - 3.543300298
64 Cr1 Ryd(4f) 0.000000000 - 2.534571020
65 Cr1 Ryd(5f) 0.000000000 - 3.543300298

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Cr1 s(100.00%) 1.000000000 α -215.594745210
2 CR(2)Cr1 s(100.00%) 0.999999692 α -23.655566222
3 CR(3)Cr1 s(100.00%) 1.000000000 α -0.174196466
4 CR(4)Cr1 s(0.00%)p1.00(100.00%) 0.999999493 α -20.627562662
5 CR(5)Cr1 s(0.00%)p1.00(100.00%) 0.999982876 α -2.043375249
6 CR(6)Cr1 s(0.00%)p1.00(100.00%) 0.999999493 α -20.627562662
7 CR(7)Cr1 s(0.00%)p1.00(100.00%) 0.999982876 α -2.043375249
8 CR(8)Cr1 s(0.00%)p1.00(100.00%) 0.999999493 α -20.627562662
9 CR(9)Cr1 s(0.00%)p1.00(100.00%) 0.999982876 α -2.043375249
10 LP(1)Cr1 s(100.00%) 1.000000000 α -3.760643105
11 LP(2)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.184118682
12 LP(3)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.184118682
13 LP(4)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.184118682
14 LP(5)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.184118681
15 LP(6)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.184118681
16 LP*(7)Cr1 s(0.00%)p1.00(100.00%) 0.000017124 α 0.885193775
17 LP*(8)Cr1 s(0.00%)p1.00(100.00%) 0.000017124 α 0.885193775
18 LP*(9)Cr1 s(0.00%)p1.00(100.00%) 0.000017124 α 0.885193775
19 RY*(1)Cr1 s(100.00%) 0.000000000 α 229.030421157
20 RY*(2)Cr1 s(100.00%) -0.000000000 α 0.171571588
21 RY*(3)Cr1 s(100.00%) -0.000000000 α 535.926892298
22 RY*(4)Cr1 s(100.00%) 0.000000000 α 1.730426715
23 RY*(5)Cr1 s(0.00%)p1.00(100.00%) 0.000000507 α 9.868107611
24 RY*(6)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.030950150
25 RY*(7)Cr1 s(0.00%)p1.00(100.00%) -0.000000000 α 12.126301562
26 RY*(8)Cr1 s(0.00%)p1.00(100.00%) -0.000000000 α 14.715414713
27 RY*(9)Cr1 s(100.00%) 0.000000308 α 16.168451292
28 RY*(10)Cr1 s(0.00%)p1.00(100.00%) 0.000000507 α 9.868107611
29 RY*(11)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.030950150
30 RY*(12)Cr1 s(0.00%)p1.00(100.00%) -0.000000000 α 12.126301562
31 RY*(13)Cr1 s(0.00%)p1.00(100.00%) -0.000000000 α 14.715414713
32 RY*(14)Cr1 s(100.00%) 0.000000000 α 50.363422987
33 RY*(15)Cr1 s(0.00%)p1.00(100.00%) 0.000000507 α 9.868107611
34 RY*(16)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.030950150
35 RY*(17)Cr1 s(0.00%)p1.00(100.00%) -0.000000000 α 12.126301562
36 RY*(18)Cr1 s(0.00%)p1.00(100.00%) -0.000000000 α 14.715414713
37 RY*(19)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.279556737
38 RY*(20)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.271585124
39 RY*(21)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.556950311
40 RY*(22)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.279556737
41 RY*(23)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.271585124
42 RY*(24)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.556950311
43 RY*(25)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.279556737
44 RY*(26)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.271585124
45 RY*(27)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.556950311
46 RY*(28)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 1.279556737
47 RY*(29)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.271585124
48 RY*(30)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.556950311
49 RY*(31)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.279556737
50 RY*(32)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.271585124
51 RY*(33)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 4.556950311
52 RY*(34)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.534571020
53 RY*(35)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.543300298
54 RY*(36)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.534571020
55 RY*(37)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.543300298
56 RY*(38)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.534571020
57 RY*(39)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.543300298
58 RY*(40)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.534571019
59 RY*(41)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.543300298
60 RY*(42)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.534571020
61 RY*(43)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.543300298
62 RY*(44)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.534571020
63 RY*(45)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.543300298
64 RY*(46)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.534571020
65 RY*(47)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.543300298
66 CR(1)Cr1 s(100.00%) 1.000000000 β -215.594195634
67 CR(2)Cr1 s(100.00%) 0.999999692 β -23.600187084
68 CR(3)Cr1 s(100.00%) 0.999996566 β -3.560396408
69 CR(4)Cr1 s(0.00%)p1.00(100.00%) 0.999999493 β -20.580915101
70 CR(5)Cr1 s(0.00%)p1.00(100.00%) 0.999982876 β -1.835798150
71 CR(6)Cr1 s(0.00%)p1.00(100.00%) 0.999999493 β -20.580915101
72 CR(7)Cr1 s(0.00%)p1.00(100.00%) 0.999982876 β -1.835798150
73 CR(8)Cr1 s(0.00%)p1.00(100.00%) 0.999999493 β -20.580915101
74 CR(9)Cr1 s(0.00%)p1.00(100.00%) 0.999982876 β -1.835798150
75 LP(1)Cr1 s(100.00%) 0.000017124 β 0.992383859
76 LP(2)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000017124 β 0.992383859
77 LP(3)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000017124 β 0.992383859
78 LP(4)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 50.422313464
79 LP(5)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 229.048493527
80 LP(6)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.176929340
81 LP*(7)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 535.949047177
82 LP*(8)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.070718592
83 LP*(9)Cr1 s(0.00%)p1.00(100.00%) 0.000000507 β 9.979553591
84 RY*(1)Cr1 s(100.00%) -0.000000000 β 0.053297088
85 RY*(2)Cr1 s(100.00%) -0.000000000 β 12.199687150
86 RY*(3)Cr1 s(100.00%) 0.000000000 β 14.785167898
87 RY*(4)Cr1 s(100.00%) 0.000003434 β 1.834529777
88 RY*(5)Cr1 s(0.00%)p1.00(100.00%) 0.000000507 β 9.979553591
89 RY*(6)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.053297088
90 RY*(7)Cr1 s(0.00%)p1.00(100.00%) -0.000000000 β 12.199687150
91 RY*(8)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 14.785167898
92 RY*(9)Cr1 s(100.00%) 0.000000308 β 16.268093285
93 RY*(10)Cr1 s(0.00%)p1.00(100.00%) 0.000000507 β 9.979553591
94 RY*(11)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.053297088
95 RY*(12)Cr1 s(0.00%)p1.00(100.00%) -0.000000000 β 12.199687150
96 RY*(13)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 14.785167898
97 RY*(14)Cr1 s(100.00%) 0.000000000 β 0.076240660
98 RY*(15)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.378705366
99 RY*(16)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.343633680
100 RY*(17)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 4.669041009
101 RY*(18)Cr1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.076240660
102 RY*(19)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.378705366
103 RY*(20)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.343633680
104 RY*(21)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.669041009
105 RY*(22)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.076240660
106 RY*(23)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.378705366
107 RY*(24)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.343633680
108 RY*(25)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.669041009
109 RY*(26)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.076240660
110 RY*(27)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.378705366
111 RY*(28)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.343633680
112 RY*(29)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.669041009
113 RY*(30)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.076240660
114 RY*(31)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.378705366
115 RY*(32)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.343633680
116 RY*(33)Cr1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 4.669041009
117 RY*(34)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.608641431
118 RY*(35)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.705364705
119 RY*(36)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.608641431
120 RY*(37)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.705364705
121 RY*(38)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.608641431
122 RY*(39)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.705364705
123 RY*(40)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.608641431
124 RY*(41)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.705364705
125 RY*(42)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.608641431
126 RY*(43)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.705364705
127 RY*(44)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.608641431
128 RY*(45)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.705364705
129 RY*(46)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 2.608641431
130 RY*(47)Cr1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.705364705

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Cr1 2089 1.000000000 α -215.594745210
2 CR(2)Cr1 2090 0.999999692 α -23.655566222
3 CR(3)Cr1 2091 1.000000000 α -0.174196466
4 CR(4)Cr1 2092 0.999999493 α -20.627562662
5 CR(5)Cr1 2093 0.999982876 α -2.043375249
6 CR(6)Cr1 2094 0.999999493 α -20.627562662
7 CR(7)Cr1 2095 0.999982876 α -2.043375249
8 CR(8)Cr1 2096 0.999999493 α -20.627562662
9 CR(9)Cr1 2097 0.999982876 α -2.043375249
10 LP(1)Cr1 2098 1.000000000 α -3.760643105
11 LP(2)Cr1 2099 1.000000000 α -0.184118682
12 LP(3)Cr1 2100 1.000000000 α -0.184118682
13 LP(4)Cr1 2101 1.000000000 α -0.184118682
14 LP(5)Cr1 2102 1.000000000 α -0.184118681
15 LP(6)Cr1 2103 1.000000000 α -0.184118681
16 LP*(7)Cr1 2104 0.000017124 α 0.885193775
17 LP*(8)Cr1 2105 0.000017124 α 0.885193775
18 LP*(9)Cr1 2106 0.000017124 α 0.885193775
19 RY*(1)Cr1 2107 0.000000000 α 229.030421157
20 RY*(2)Cr1 2108 -0.000000000 α 0.171571588
21 RY*(3)Cr1 2109 -0.000000000 α 535.926892298
22 RY*(4)Cr1 2110 0.000000000 α 1.730426715
23 RY*(5)Cr1 2111 0.000000507 α 9.868107611
24 RY*(6)Cr1 2112 0.000000000 α 0.030950150
25 RY*(7)Cr1 2113 -0.000000000 α 12.126301562
26 RY*(8)Cr1 2114 -0.000000000 α 14.715414713
27 RY*(9)Cr1 2115 0.000000308 α 16.168451292
28 RY*(10)Cr1 2116 0.000000507 α 9.868107611
29 RY*(11)Cr1 2117 0.000000000 α 0.030950150
30 RY*(12)Cr1 2118 -0.000000000 α 12.126301562
31 RY*(13)Cr1 2119 -0.000000000 α 14.715414713
32 RY*(14)Cr1 2120 0.000000000 α 50.363422987
33 RY*(15)Cr1 2121 0.000000507 α 9.868107611
34 RY*(16)Cr1 2122 0.000000000 α 0.030950150
35 RY*(17)Cr1 2123 -0.000000000 α 12.126301562
36 RY*(18)Cr1 2124 -0.000000000 α 14.715414713
37 RY*(19)Cr1 2125 -0.000000000 α 1.279556737
38 RY*(20)Cr1 2126 0.000000000 α 0.271585124
39 RY*(21)Cr1 2127 0.000000000 α 4.556950311
40 RY*(22)Cr1 2128 -0.000000000 α 1.279556737
41 RY*(23)Cr1 2129 0.000000000 α 0.271585124
42 RY*(24)Cr1 2130 0.000000000 α 4.556950311
43 RY*(25)Cr1 2131 -0.000000000 α 1.279556737
44 RY*(26)Cr1 2132 0.000000000 α 0.271585124
45 RY*(27)Cr1 2133 0.000000000 α 4.556950311
46 RY*(28)Cr1 2134 0.000000000 α 1.279556737
47 RY*(29)Cr1 2135 -0.000000000 α 0.271585124
48 RY*(30)Cr1 2136 0.000000000 α 4.556950311
49 RY*(31)Cr1 2137 -0.000000000 α 1.279556737
50 RY*(32)Cr1 2138 -0.000000000 α 0.271585124
51 RY*(33)Cr1 2139 0.000000000 α 4.556950311
52 RY*(34)Cr1 2140 0.000000000 α 2.534571020
53 RY*(35)Cr1 2141 0.000000000 α 3.543300298
54 RY*(36)Cr1 2142 0.000000000 α 2.534571020
55 RY*(37)Cr1 2143 0.000000000 α 3.543300298
56 RY*(38)Cr1 2144 0.000000000 α 2.534571020
57 RY*(39)Cr1 2145 0.000000000 α 3.543300298
58 RY*(40)Cr1 2146 0.000000000 α 2.534571019
59 RY*(41)Cr1 2147 0.000000000 α 3.543300298
60 RY*(42)Cr1 2148 0.000000000 α 2.534571020
61 RY*(43)Cr1 2149 0.000000000 α 3.543300298
62 RY*(44)Cr1 2150 0.000000000 α 2.534571020
63 RY*(45)Cr1 2151 0.000000000 α 3.543300298
64 RY*(46)Cr1 2152 0.000000000 α 2.534571020
65 RY*(47)Cr1 2153 0.000000000 α 3.543300298
66 CR(1)Cr1 2154 1.000000000 β -215.594195634
67 CR(2)Cr1 2155 0.999999692 β -23.600187084
68 CR(3)Cr1 2156 0.999996566 β -3.560396408
69 CR(4)Cr1 2157 0.999999493 β -20.580915101
70 CR(5)Cr1 2158 0.999982876 β -1.835798150
71 CR(6)Cr1 2159 0.999999493 β -20.580915101
72 CR(7)Cr1 2160 0.999982876 β -1.835798150
73 CR(8)Cr1 2161 0.999999493 β -20.580915101
74 CR(9)Cr1 2162 0.999982876 β -1.835798150
75 LP(1)Cr1 2163 0.000017124 β 0.992383859
76 LP(2)Cr1 2164 0.000017124 β 0.992383859
77 LP(3)Cr1 2165 0.000017124 β 0.992383859
78 LP(4)Cr1 2166 0.000000000 β 50.422313464
79 LP(5)Cr1 2167 0.000000000 β 229.048493527
80 LP(6)Cr1 2168 0.000000000 β 0.176929340
81 LP*(7)Cr1 2169 0.000000000 β 535.949047177
82 LP*(8)Cr1 2170 0.000000000 β -0.070718592
83 LP*(9)Cr1 2171 0.000000507 β 9.979553591
84 RY*(1)Cr1 2172 -0.000000000 β 0.053297088
85 RY*(2)Cr1 2173 -0.000000000 β 12.199687150
86 RY*(3)Cr1 2174 0.000000000 β 14.785167898
87 RY*(4)Cr1 2175 0.000003434 β 1.834529777
88 RY*(5)Cr1 2176 0.000000507 β 9.979553591
89 RY*(6)Cr1 2177 0.000000000 β 0.053297088
90 RY*(7)Cr1 2178 -0.000000000 β 12.199687150
91 RY*(8)Cr1 2179 0.000000000 β 14.785167898
92 RY*(9)Cr1 2180 0.000000308 β 16.268093285
93 RY*(10)Cr1 2181 0.000000507 β 9.979553591
94 RY*(11)Cr1 2182 0.000000000 β 0.053297088
95 RY*(12)Cr1 2183 -0.000000000 β 12.199687150
96 RY*(13)Cr1 2184 0.000000000 β 14.785167898
97 RY*(14)Cr1 2185 0.000000000 β 0.076240660
98 RY*(15)Cr1 2186 0.000000000 β 1.378705366
99 RY*(16)Cr1 2187 0.000000000 β 0.343633680
100 RY*(17)Cr1 2188 0.000000000 β 4.669041009
101 RY*(18)Cr1 2189 0.000000000 β 0.076240660
102 RY*(19)Cr1 2190 0.000000000 β 1.378705366
103 RY*(20)Cr1 2191 0.000000000 β 0.343633680
104 RY*(21)Cr1 2192 0.000000000 β 4.669041009
105 RY*(22)Cr1 2193 0.000000000 β 0.076240660
106 RY*(23)Cr1 2194 0.000000000 β 1.378705366
107 RY*(24)Cr1 2195 0.000000000 β 0.343633680
108 RY*(25)Cr1 2196 0.000000000 β 4.669041009
109 RY*(26)Cr1 2197 0.000000000 β 0.076240660
110 RY*(27)Cr1 2198 0.000000000 β 1.378705366
111 RY*(28)Cr1 2199 0.000000000 β 0.343633680
112 RY*(29)Cr1 2200 0.000000000 β 4.669041009
113 RY*(30)Cr1 2201 0.000000000 β 0.076240660
114 RY*(31)Cr1 2202 0.000000000 β 1.378705366
115 RY*(32)Cr1 2203 0.000000000 β 0.343633680
116 RY*(33)Cr1 2204 0.000000000 β 4.669041009
117 RY*(34)Cr1 2205 0.000000000 β 2.608641431
118 RY*(35)Cr1 2206 0.000000000 β 3.705364705
119 RY*(36)Cr1 2207 0.000000000 β 2.608641431
120 RY*(37)Cr1 2208 0.000000000 β 3.705364705
121 RY*(38)Cr1 2209 0.000000000 β 2.608641431
122 RY*(39)Cr1 2210 0.000000000 β 3.705364705
123 RY*(40)Cr1 2211 0.000000000 β 2.608641431
124 RY*(41)Cr1 2212 0.000000000 β 3.705364705
125 RY*(42)Cr1 2213 0.000000000 β 2.608641431
126 RY*(43)Cr1 2214 0.000000000 β 3.705364705
127 RY*(44)Cr1 2215 0.000000000 β 2.608641431
128 RY*(45)Cr1 2216 0.000000000 β 3.705364705
129 RY*(46)Cr1 2217 0.000000000 β 2.608641431
130 RY*(47)Cr1 2218 0.000000000 β 3.705364705

Quote

WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG