WebMO Job Summary

33545: Mn (sextet), 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 Mn(6)
Symmetry OH
Basis 6-311+G(2d,p)
UB3LYP Energy -1150.96766945 Hartree
Dipole Moment 0.0000 Debye
Server class (34150)
CPU time 3.3 sec

Partial Charges

Atom Symbol Charge
1 Mn 0.000000  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1G 1 α -235.50685
2 A1G 1 α -27.37373
3 T1U 1 α -23.45496
4 T1U 1 α -23.45496
5 T1U 1 α -23.45496
6 A1G 1 α -3.31864
7 T1U 1 α -2.18443
8 T1U 1 α -2.18443
9 T1U 1 α -2.18443
10 T2G 1 α -0.37377
11 T2G 1 α -0.37377
12 T2G 1 α -0.37377
13 EG 1 α -0.37377
14 EG 1 α -0.37377
15 A1G 1 α -0.21678
16 T1U 0 α -0.0397
17 T1U 0 α -0.0397
18 T1U 0 α -0.0397
19 A1G 0 α 0.00292
20 A1G 0 α 0.13994
21 T1U 0 α 0.15383
22 T1U 0 α 0.15383
23 T1U 0 α 0.15383
24 T2G 0 α 0.19761
25 EG 0 α 0.19761
26 T2G 0 α 0.19761
27 T2G 0 α 0.19761
28 EG 0 α 0.19761
29 T2G 0 α 1.18194
30 T2G 0 α 1.18194
31 T2G 0 α 1.18194
32 EG 0 α 1.18194
33 EG 0 α 1.18194
34 - 0 α 1.3278
35 - 0 α 1.3278
36 - 0 α 1.3278
37 A2U 0 α 1.3278
38 - 0 α 1.3278
39 - 0 α 1.3278
40 - 0 α 1.3278
41 T1U 0 α 1.39232
42 T1U 0 α 1.39232
43 T1U 0 α 1.39232
44 A1G 0 α 2.34668
45 - 0 α 5.16432
46 - 0 α 5.16432
47 - 0 α 5.16432
48 A2U 0 α 5.16432
49 - 0 α 5.16432
50 - 0 α 5.16432
51 - 0 α 5.16432
52 T2G 0 α 5.16746
53 T2G 0 α 5.16746
54 T2G 0 α 5.16746
55 EG 0 α 5.16746
56 EG 0 α 5.16746
57 T1U 0 α 7.11598
58 T1U 0 α 7.11598
59 T1U 0 α 7.11598
60 A1G 0 α 23.118
61 T1U 0 α 30.63381
62 T1U 0 α 30.63381
63 T1U 0 α 30.63381
64 A1G 0 α 133.91652
65 A1G 0 α 713.19193
66 A1G 1 β -235.50717
67 A1G 1 β -27.28748
68 T1U 1 β -23.38419
69 T1U 1 β -23.38419
70 T1U 1 β -23.38419
71 A1G 1 β -3.09767
72 T1U 1 β -1.95059
73 T1U 1 β -1.95059
74 T1U 1 β -1.95059
75 A1G 1 β -0.18765
76 T2G 0 β -0.07624
77 T2G 0 β -0.07624
78 EG 0 β -0.07624
79 T2G 0 β -0.07624
80 EG 0 β -0.07624
81 T1U 0 β -0.02946
82 T1U 0 β -0.02946
83 T1U 0 β -0.02946
84 A1G 0 β 0.00566
85 A1G 0 β 0.15664
86 T1U 0 β 0.17417
87 T1U 0 β 0.17417
88 T1U 0 β 0.17417
89 T2G 0 β 0.2263
90 T2G 0 β 0.2263
91 T2G 0 β 0.2263
92 EG 0 β 0.2263
93 EG 0 β 0.2263
94 T2G 0 β 1.27699
95 T2G 0 β 1.27699
96 T2G 0 β 1.27699
97 EG 0 β 1.27699
98 EG 0 β 1.27699
99 - 0 β 1.39235
100 - 0 β 1.39235
101 - 0 β 1.39235
102 A2U 0 β 1.39235
103 - 0 β 1.39235
104 - 0 β 1.39235
105 - 0 β 1.39235
106 T1U 0 β 1.47751
107 T1U 0 β 1.47751
108 T1U 0 β 1.47751
109 A1G 0 β 2.46935
110 T2G 0 β 5.3173
111 T2G 0 β 5.3173
112 T2G 0 β 5.3173
113 EG 0 β 5.3173
114 EG 0 β 5.3173
115 - 0 β 5.34305
116 - 0 β 5.34305
117 - 0 β 5.34305
118 A2U 0 β 5.34305
119 - 0 β 5.34305
120 - 0 β 5.34305
121 - 0 β 5.34305
122 T1U 0 β 7.25985
123 T1U 0 β 7.25985
124 T1U 0 β 7.25985
125 A1G 0 β 23.2436
126 T1U 0 β 30.73666
127 T1U 0 β 30.73666
128 T1U 0 β 30.73666
129 A1G 0 β 133.96153
130 A1G 0 β 713.20065
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 Mn -2.50000  

Natural Population Analysis

Atom Symbol Charge
1 Mn 2.50000  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 Mn1 Cor(1S) 1.000000000 - -235.506576581
2 Mn1 Cor(2S) 0.999999630 - -25.567068401
3 Mn1 Cor(3S) 0.999997269 - -5.116832781
4 Mn1 Val(4S) 0.998230853 - -0.224844229
5 Mn1 Ryd(5S) 0.001769147 - 0.143443685
6 Mn1 Ryd(7S) 0.000002731 - 2.833352685
7 Mn1 Ryd(8S) 0.000000370 - 22.065127272
8 Mn1 Ryd(6S) -0.000000000 - 2.311486474
9 Mn1 Ryd(10S) 0.000000000 - 649.200626181
10 Mn1 Ryd(9S) 0.000000000 - 196.161278121
11 Mn1 Cor(2p) 0.999999351 - -23.306238188
12 Mn1 Cor(3p) 0.999957771 - -2.333002987
13 Mn1 Val(5p) 0.000042229 - 0.714252532
14 Mn1 Ryd(7p) 0.000000649 - 10.964242391
15 Mn1 Ryd(4p) -0.000000000 - 0.540025045
16 Mn1 Ryd(6p) -0.000000000 - 9.921531911
17 Mn1 Ryd(8p) -0.000000000 - 17.116043428
18 Mn1 Cor(2p) 0.999999351 - -23.306238188
19 Mn1 Cor(3p) 0.999957771 - -2.333002986
20 Mn1 Val(5p) 0.000042229 - 0.714252532
21 Mn1 Ryd(7p) 0.000000649 - 10.964242391
22 Mn1 Ryd(4p) 0.000000000 - 0.540025045
23 Mn1 Ryd(6p) -0.000000000 - 9.921531911
24 Mn1 Ryd(8p) 0.000000000 - 17.116043428
25 Mn1 Cor(2p) 0.999999351 - -23.306238188
26 Mn1 Cor(3p) 0.999957771 - -2.333002987
27 Mn1 Val(5p) 0.000042229 - 0.714252532
28 Mn1 Ryd(7p) 0.000000649 - 10.964242391
29 Mn1 Ryd(4p) 0.000000000 - 0.540025045
30 Mn1 Ryd(6p) 0.000000000 - 9.921531911
31 Mn1 Ryd(8p) 0.000000000 - 17.116043428
32 Mn1 Val(3d) 1.000000000 - -0.373773469
33 Mn1 Ryd(6d) -0.000000000 - 5.037076255
34 Mn1 Ryd(5d) -0.000000000 - 1.286383897
35 Mn1 Ryd(4d) 0.000000000 - 0.223544521
36 Mn1 Val(3d) 1.000000000 - -0.373773469
37 Mn1 Ryd(6d) -0.000000000 - 5.037076255
38 Mn1 Ryd(5d) -0.000000000 - 1.286383897
39 Mn1 Ryd(4d) -0.000000000 - 0.223544521
40 Mn1 Val(3d) 1.000000000 - -0.373773469
41 Mn1 Ryd(6d) -0.000000000 - 5.037076255
42 Mn1 Ryd(5d) -0.000000000 - 1.286383897
43 Mn1 Ryd(4d) 0.000000000 - 0.223544521
44 Mn1 Val(3d) 1.000000000 - -0.373773469
45 Mn1 Ryd(6d) -0.000000000 - 5.037076255
46 Mn1 Ryd(5d) -0.000000000 - 1.286383897
47 Mn1 Ryd(4d) 0.000000000 - 0.223544521
48 Mn1 Val(3d) 1.000000000 - -0.373773469
49 Mn1 Ryd(6d) -0.000000000 - 5.037076255
50 Mn1 Ryd(5d) -0.000000000 - 1.286383897
51 Mn1 Ryd(4d) -0.000000000 - 0.223544521
52 Mn1 Ryd(4f) 0.000000000 - 2.975963032
53 Mn1 Ryd(5f) 0.000000000 - 3.516165451
54 Mn1 Ryd(4f) 0.000000000 - 2.975963032
55 Mn1 Ryd(5f) 0.000000000 - 3.516165451
56 Mn1 Ryd(4f) 0.000000000 - 2.975963032
57 Mn1 Ryd(5f) 0.000000000 - 3.516165451
58 Mn1 Ryd(4f) 0.000000000 - 2.975963032
59 Mn1 Ryd(5f) 0.000000000 - 3.516165451
60 Mn1 Ryd(4f) 0.000000000 - 2.975963032
61 Mn1 Ryd(5f) 0.000000000 - 3.516165451
62 Mn1 Ryd(4f) 0.000000000 - 2.975963032
63 Mn1 Ryd(5f) 0.000000000 - 3.516165451
64 Mn1 Ryd(4f) 0.000000000 - 2.975963032
65 Mn1 Ryd(5f) 0.000000000 - 3.516165451

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)Mn1 s(100.00%) 1.000000000 α -235.506576581
2 CR(2)Mn1 s(100.00%) 0.999999630 α -25.567068401
3 CR(3)Mn1 s(100.00%) 0.999997269 α -5.116832781
4 CR(4)Mn1 s(0.00%)p1.00(100.00%) 0.999999351 α -23.306238188
5 CR(5)Mn1 s(0.00%)p1.00(100.00%) 0.999957771 α -2.333002987
6 CR(6)Mn1 s(0.00%)p1.00(100.00%) 0.999999351 α -23.306238188
7 CR(7)Mn1 s(0.00%)p1.00(100.00%) 0.999957771 α -2.333002986
8 CR(8)Mn1 s(0.00%)p1.00(100.00%) 0.999999351 α -23.306238188
9 CR(9)Mn1 s(0.00%)p1.00(100.00%) 0.999957771 α -2.333002987
10 LP(1)Mn1 s(100.00%) 1.000000000 α -0.225498097
11 LP(2)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.373773469
12 LP(3)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.373773469
13 LP(4)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.373773469
14 LP(5)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.373773469
15 LP(6)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.000000000 α -0.373773469
16 LP*(7)Mn1 s(0.00%)p1.00(100.00%) 0.000042229 α 0.714252532
17 LP*(8)Mn1 s(0.00%)p1.00(100.00%) 0.000042229 α 0.714252532
18 LP*(9)Mn1 s(0.00%)p1.00(100.00%) 0.000042229 α 0.714252532
19 RY*(1)Mn1 s(100.00%) -0.000000000 α 2.311486474
20 RY*(2)Mn1 s(100.00%) 0.000000000 α 649.200626181
21 RY*(3)Mn1 s(100.00%) 0.000000000 α 196.161278121
22 RY*(4)Mn1 s(100.00%) -0.000000000 α 0.144097553
23 RY*(5)Mn1 s(0.00%)p1.00(100.00%) 0.000000649 α 10.964242391
24 RY*(6)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 α 0.540025045
25 RY*(7)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 α 9.921531911
26 RY*(8)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 α 17.116043428
27 RY*(9)Mn1 s(100.00%) 0.000002731 α 2.833352685
28 RY*(10)Mn1 s(0.00%)p1.00(100.00%) 0.000000649 α 10.964242391
29 RY*(11)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.540025045
30 RY*(12)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 α 9.921531911
31 RY*(13)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 α 17.116043428
32 RY*(14)Mn1 s(100.00%) 0.000000370 α 22.065127272
33 RY*(15)Mn1 s(0.00%)p1.00(100.00%) 0.000000649 α 10.964242391
34 RY*(16)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 α 0.540025045
35 RY*(17)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 α 9.921531911
36 RY*(18)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 α 17.116043428
37 RY*(19)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.037076255
38 RY*(20)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.286383897
39 RY*(21)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.223544521
40 RY*(22)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 5.037076255
41 RY*(23)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.286383897
42 RY*(24)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.223544521
43 RY*(25)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.037076255
44 RY*(26)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.286383897
45 RY*(27)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.223544521
46 RY*(28)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.037076255
47 RY*(29)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.286383897
48 RY*(30)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 α 0.223544521
49 RY*(31)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 5.037076255
50 RY*(32)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 1.286383897
51 RY*(33)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 α 0.223544521
52 RY*(34)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.975963032
53 RY*(35)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.516165451
54 RY*(36)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.975963032
55 RY*(37)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.516165451
56 RY*(38)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.975963032
57 RY*(39)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.516165451
58 RY*(40)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.975963032
59 RY*(41)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.516165451
60 RY*(42)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.975963032
61 RY*(43)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.516165451
62 RY*(44)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.975963032
63 RY*(45)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.516165451
64 RY*(46)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 2.975963032
65 RY*(47)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 α 3.516165451
66 CR(1)Mn1 s(100.00%) 1.000000000 β -235.506886768
67 CR(2)Mn1 s(100.00%) 0.999999630 β -25.497825112
68 CR(3)Mn1 s(100.00%) 0.999997269 β -4.880754732
69 CR(4)Mn1 s(0.00%)p1.00(100.00%) 0.999999351 β -23.243478739
70 CR(5)Mn1 s(0.00%)p1.00(100.00%) 0.999957771 β -2.091156066
71 CR(6)Mn1 s(0.00%)p1.00(100.00%) 0.999999351 β -23.243478739
72 CR(7)Mn1 s(0.00%)p1.00(100.00%) 0.999957771 β -2.091156066
73 CR(8)Mn1 s(0.00%)p1.00(100.00%) 0.999999351 β -23.243478739
74 CR(9)Mn1 s(0.00%)p1.00(100.00%) 0.999957771 β -2.091156066
75 LP(1)Mn1 s(100.00%) 1.000000000 β -0.194465175
76 LP(2)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000042229 β 0.810024169
77 LP(3)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000042229 β 0.810024169
78 LP(4)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000042229 β 0.810024169
79 LP(5)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 β 2.316377032
80 LP(6)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 649.224836635
81 LP*(7)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 β 196.192073924
82 LP*(8)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.174860134
83 LP*(9)Mn1 s(0.00%)p1.00(100.00%) 0.000000649 β 11.094983957
84 RY*(1)Mn1 s(100.00%) 0.000000000 β 0.542889547
85 RY*(2)Mn1 s(100.00%) 0.000000000 β 9.969490349
86 RY*(3)Mn1 s(100.00%) 0.000000000 β 17.201200474
87 RY*(4)Mn1 s(100.00%) 0.000002731 β 2.938493322
88 RY*(5)Mn1 s(0.00%)p1.00(100.00%) 0.000000649 β 11.094983957
89 RY*(6)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.542889547
90 RY*(7)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 β 9.969490349
91 RY*(8)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 β 17.201200474
92 RY*(9)Mn1 s(100.00%) 0.000000370 β 22.190759129
93 RY*(10)Mn1 s(0.00%)p1.00(100.00%) 0.000000649 β 11.094983957
94 RY*(11)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 β 0.542889547
95 RY*(12)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 β 9.969490349
96 RY*(13)Mn1 s(0.00%)p1.00(100.00%) -0.000000000 β 17.201200474
97 RY*(14)Mn1 s(100.00%) 0.000000000 β -0.059953931
98 RY*(15)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 β 5.166774369
99 RY*(16)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 β 1.382209932
100 RY*(17)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 β 0.255321355
101 RY*(18)Mn1 s(0.00%)p1.00(100.00%) 0.000000000 β -0.059953931
102 RY*(19)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.166774369
103 RY*(20)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.382209932
104 RY*(21)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.255321355
105 RY*(22)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β -0.059953931
106 RY*(23)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.166774369
107 RY*(24)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.382209932
108 RY*(25)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.255321355
109 RY*(26)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β -0.059953931
110 RY*(27)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.166774369
111 RY*(28)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.382209932
112 RY*(29)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.255321355
113 RY*(30)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β -0.059953931
114 RY*(31)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 5.166774369
115 RY*(32)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 1.382209932
116 RY*(33)Mn1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 β 0.255321355
117 RY*(34)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.043546558
118 RY*(35)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.691852964
119 RY*(36)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.043546558
120 RY*(37)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.691852964
121 RY*(38)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.043546558
122 RY*(39)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.691852964
123 RY*(40)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.043546558
124 RY*(41)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.691852964
125 RY*(42)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.043546558
126 RY*(43)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.691852964
127 RY*(44)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.043546558
128 RY*(45)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.691852964
129 RY*(46)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.043546558
130 RY*(47)Mn1 s(0.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 β 3.691852964

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)Mn1 2479 1.000000000 α -235.506576581
2 CR(2)Mn1 2480 0.999999630 α -25.567068401
3 CR(3)Mn1 2481 0.999997269 α -5.116832781
4 CR(4)Mn1 2482 0.999999351 α -23.306238188
5 CR(5)Mn1 2483 0.999957771 α -2.333002987
6 CR(6)Mn1 2484 0.999999351 α -23.306238188
7 CR(7)Mn1 2485 0.999957771 α -2.333002986
8 CR(8)Mn1 2486 0.999999351 α -23.306238188
9 CR(9)Mn1 2487 0.999957771 α -2.333002987
10 LP(1)Mn1 2488 1.000000000 α -0.225498097
11 LP(2)Mn1 2489 1.000000000 α -0.373773469
12 LP(3)Mn1 2490 1.000000000 α -0.373773469
13 LP(4)Mn1 2491 1.000000000 α -0.373773469
14 LP(5)Mn1 2492 1.000000000 α -0.373773469
15 LP(6)Mn1 2493 1.000000000 α -0.373773469
16 LP*(7)Mn1 2494 0.000042229 α 0.714252532
17 LP*(8)Mn1 2495 0.000042229 α 0.714252532
18 LP*(9)Mn1 2496 0.000042229 α 0.714252532
19 RY*(1)Mn1 2497 -0.000000000 α 2.311486474
20 RY*(2)Mn1 2498 0.000000000 α 649.200626181
21 RY*(3)Mn1 2499 0.000000000 α 196.161278121
22 RY*(4)Mn1 2500 -0.000000000 α 0.144097553
23 RY*(5)Mn1 2501 0.000000649 α 10.964242391
24 RY*(6)Mn1 2502 -0.000000000 α 0.540025045
25 RY*(7)Mn1 2503 -0.000000000 α 9.921531911
26 RY*(8)Mn1 2504 -0.000000000 α 17.116043428
27 RY*(9)Mn1 2505 0.000002731 α 2.833352685
28 RY*(10)Mn1 2506 0.000000649 α 10.964242391
29 RY*(11)Mn1 2507 0.000000000 α 0.540025045
30 RY*(12)Mn1 2508 -0.000000000 α 9.921531911
31 RY*(13)Mn1 2509 0.000000000 α 17.116043428
32 RY*(14)Mn1 2510 0.000000370 α 22.065127272
33 RY*(15)Mn1 2511 0.000000649 α 10.964242391
34 RY*(16)Mn1 2512 0.000000000 α 0.540025045
35 RY*(17)Mn1 2513 0.000000000 α 9.921531911
36 RY*(18)Mn1 2514 0.000000000 α 17.116043428
37 RY*(19)Mn1 2515 -0.000000000 α 5.037076255
38 RY*(20)Mn1 2516 -0.000000000 α 1.286383897
39 RY*(21)Mn1 2517 0.000000000 α 0.223544521
40 RY*(22)Mn1 2518 0.000000000 α 5.037076255
41 RY*(23)Mn1 2519 -0.000000000 α 1.286383897
42 RY*(24)Mn1 2520 -0.000000000 α 0.223544521
43 RY*(25)Mn1 2521 -0.000000000 α 5.037076255
44 RY*(26)Mn1 2522 -0.000000000 α 1.286383897
45 RY*(27)Mn1 2523 -0.000000000 α 0.223544521
46 RY*(28)Mn1 2524 -0.000000000 α 5.037076255
47 RY*(29)Mn1 2525 -0.000000000 α 1.286383897
48 RY*(30)Mn1 2526 0.000000000 α 0.223544521
49 RY*(31)Mn1 2527 -0.000000000 α 5.037076255
50 RY*(32)Mn1 2528 -0.000000000 α 1.286383897
51 RY*(33)Mn1 2529 -0.000000000 α 0.223544521
52 RY*(34)Mn1 2530 0.000000000 α 2.975963032
53 RY*(35)Mn1 2531 0.000000000 α 3.516165451
54 RY*(36)Mn1 2532 0.000000000 α 2.975963032
55 RY*(37)Mn1 2533 0.000000000 α 3.516165451
56 RY*(38)Mn1 2534 0.000000000 α 2.975963032
57 RY*(39)Mn1 2535 0.000000000 α 3.516165451
58 RY*(40)Mn1 2536 0.000000000 α 2.975963032
59 RY*(41)Mn1 2537 0.000000000 α 3.516165451
60 RY*(42)Mn1 2538 0.000000000 α 2.975963032
61 RY*(43)Mn1 2539 0.000000000 α 3.516165451
62 RY*(44)Mn1 2540 0.000000000 α 2.975963032
63 RY*(45)Mn1 2541 0.000000000 α 3.516165451
64 RY*(46)Mn1 2542 0.000000000 α 2.975963032
65 RY*(47)Mn1 2543 0.000000000 α 3.516165451
66 CR(1)Mn1 2544 1.000000000 β -235.506886768
67 CR(2)Mn1 2545 0.999999630 β -25.497825112
68 CR(3)Mn1 2546 0.999997269 β -4.880754732
69 CR(4)Mn1 2547 0.999999351 β -23.243478739
70 CR(5)Mn1 2548 0.999957771 β -2.091156066
71 CR(6)Mn1 2549 0.999999351 β -23.243478739
72 CR(7)Mn1 2550 0.999957771 β -2.091156066
73 CR(8)Mn1 2551 0.999999351 β -23.243478739
74 CR(9)Mn1 2552 0.999957771 β -2.091156066
75 LP(1)Mn1 2553 1.000000000 β -0.194465175
76 LP(2)Mn1 2554 0.000042229 β 0.810024169
77 LP(3)Mn1 2555 0.000042229 β 0.810024169
78 LP(4)Mn1 2556 0.000042229 β 0.810024169
79 LP(5)Mn1 2557 -0.000000000 β 2.316377032
80 LP(6)Mn1 2558 0.000000000 β 649.224836635
81 LP*(7)Mn1 2559 0.000000000 β 196.192073924
82 LP*(8)Mn1 2560 -0.000000000 β 0.174860134
83 LP*(9)Mn1 2561 0.000000649 β 11.094983957
84 RY*(1)Mn1 2562 0.000000000 β 0.542889547
85 RY*(2)Mn1 2563 0.000000000 β 9.969490349
86 RY*(3)Mn1 2564 0.000000000 β 17.201200474
87 RY*(4)Mn1 2565 0.000002731 β 2.938493322
88 RY*(5)Mn1 2566 0.000000649 β 11.094983957
89 RY*(6)Mn1 2567 -0.000000000 β 0.542889547
90 RY*(7)Mn1 2568 -0.000000000 β 9.969490349
91 RY*(8)Mn1 2569 -0.000000000 β 17.201200474
92 RY*(9)Mn1 2570 0.000000370 β 22.190759129
93 RY*(10)Mn1 2571 0.000000649 β 11.094983957
94 RY*(11)Mn1 2572 -0.000000000 β 0.542889547
95 RY*(12)Mn1 2573 0.000000000 β 9.969490349
96 RY*(13)Mn1 2574 -0.000000000 β 17.201200474
97 RY*(14)Mn1 2575 0.000000000 β -0.059953931
98 RY*(15)Mn1 2576 0.000000000 β 5.166774369
99 RY*(16)Mn1 2577 0.000000000 β 1.382209932
100 RY*(17)Mn1 2578 0.000000000 β 0.255321355
101 RY*(18)Mn1 2579 0.000000000 β -0.059953931
102 RY*(19)Mn1 2580 0.000000000 β 5.166774369
103 RY*(20)Mn1 2581 0.000000000 β 1.382209932
104 RY*(21)Mn1 2582 0.000000000 β 0.255321355
105 RY*(22)Mn1 2583 0.000000000 β -0.059953931
106 RY*(23)Mn1 2584 0.000000000 β 5.166774369
107 RY*(24)Mn1 2585 0.000000000 β 1.382209932
108 RY*(25)Mn1 2586 0.000000000 β 0.255321355
109 RY*(26)Mn1 2587 0.000000000 β -0.059953931
110 RY*(27)Mn1 2588 0.000000000 β 5.166774369
111 RY*(28)Mn1 2589 0.000000000 β 1.382209932
112 RY*(29)Mn1 2590 0.000000000 β 0.255321355
113 RY*(30)Mn1 2591 0.000000000 β -0.059953931
114 RY*(31)Mn1 2592 0.000000000 β 5.166774369
115 RY*(32)Mn1 2593 0.000000000 β 1.382209932
116 RY*(33)Mn1 2594 0.000000000 β 0.255321355
117 RY*(34)Mn1 2595 0.000000000 β 3.043546558
118 RY*(35)Mn1 2596 0.000000000 β 3.691852964
119 RY*(36)Mn1 2597 0.000000000 β 3.043546558
120 RY*(37)Mn1 2598 0.000000000 β 3.691852964
121 RY*(38)Mn1 2599 0.000000000 β 3.043546558
122 RY*(39)Mn1 2600 0.000000000 β 3.691852964
123 RY*(40)Mn1 2601 0.000000000 β 3.043546558
124 RY*(41)Mn1 2602 0.000000000 β 3.691852964
125 RY*(42)Mn1 2603 0.000000000 β 3.043546558
126 RY*(43)Mn1 2604 0.000000000 β 3.691852964
127 RY*(44)Mn1 2605 0.000000000 β 3.043546558
128 RY*(45)Mn1 2606 0.000000000 β 3.691852964
129 RY*(46)Mn1 2607 0.000000000 β 3.043546558
130 RY*(47)Mn1 2608 0.000000000 β 3.691852964

Quote

IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521