WebMO Job Summary

147377: staggered gauche, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C6H13Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2808.18956145 Hartree
Dipole Moment 2.2679 Debye
Server class (148271)
CPU time 47.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.0865068 0.06959837529
b 1.1653334 0.03887133812
c 1.0843444 0.03616983587

Partial Charges

Atom Symbol Charge
1 C -0.447509  
2 C -0.111830  
3 C -0.077533  
4 C -0.454356  
5 H 0.142298  
6 H 0.173678  
7 H 0.141115  
8 H 0.132677  
9 C -0.260480  
10 H 0.133375  
11 H 0.133669  
12 C -0.447647  
13 H 0.147392  
14 H 0.137530  
15 H 0.166848  
16 Br -0.174568  
17 H 0.175721  
18 H 0.167823  
19 H 0.172004  
20 H 0.149793  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.88594
2 - 2 - -61.84783
3 - 2 - -56.36768
4 - 2 - -56.36419
5 - 2 - -56.36415
6 - 2 - -10.24616
7 - 2 - -10.20279
8 - 2 - -10.19028
9 - 2 - -10.18462
10 - 2 - -10.1753
11 - 2 - -10.16787
12 - 2 - -8.55808
13 - 2 - -6.511
14 - 2 - -6.49922
15 - 2 - -6.49917
16 - 2 - -2.62671
17 - 2 - -2.62344
18 - 2 - -2.62339
19 - 2 - -2.614
20 - 2 - -2.614
21 - 2 - -0.83642
22 - 2 - -0.7713
23 - 2 - -0.72404
24 - 2 - -0.71939
25 - 2 - -0.64783
26 - 2 - -0.61544
27 - 2 - -0.53862
28 - 2 - -0.48127
29 - 2 - -0.46182
30 - 2 - -0.4366
31 - 2 - -0.42727
32 - 2 - -0.41572
33 - 2 - -0.38429
34 - 2 - -0.38315
35 - 2 - -0.37672
36 - 2 - -0.35337
37 - 2 - -0.34886
38 - 2 - -0.33203
39 - 2 - -0.32244
40 - 2 - -0.31558
41 - 2 - -0.2636
42 - 2 - -0.25946
43 - 0 - 0.00465
44 - 0 - 0.06925
45 - 0 - 0.11447
46 - 0 - 0.11907
47 - 0 - 0.13109
48 - 0 - 0.14867
49 - 0 - 0.15342
50 - 0 - 0.15604
51 - 0 - 0.16145
52 - 0 - 0.17498
53 - 0 - 0.18592
54 - 0 - 0.19332
55 - 0 - 0.2098
56 - 0 - 0.21455
57 - 0 - 0.21898
58 - 0 - 0.22974
59 - 0 - 0.23308
60 - 0 - 0.25383
61 - 0 - 0.28573
62 - 0 - 0.33422
63 - 0 - 0.42435
64 - 0 - 0.4315
65 - 0 - 0.45883
66 - 0 - 0.47322
67 - 0 - 0.47853
68 - 0 - 0.51016
69 - 0 - 0.51318
70 - 0 - 0.51941
71 - 0 - 0.53336
72 - 0 - 0.5568
73 - 0 - 0.56534
74 - 0 - 0.58779
75 - 0 - 0.62713
76 - 0 - 0.63282
77 - 0 - 0.66286
78 - 0 - 0.67652
79 - 0 - 0.70341
80 - 0 - 0.7142
81 - 0 - 0.75005
82 - 0 - 0.75504
83 - 0 - 0.79318
84 - 0 - 0.80919
85 - 0 - 0.829
86 - 0 - 0.85177
87 - 0 - 0.87656
88 - 0 - 0.89062
89 - 0 - 0.8947
90 - 0 - 0.90163
91 - 0 - 0.91195
92 - 0 - 0.91299
93 - 0 - 0.92711
94 - 0 - 0.95175
95 - 0 - 0.95739
96 - 0 - 0.99174
97 - 0 - 1.00646
98 - 0 - 1.008
99 - 0 - 1.01922
100 - 0 - 1.04176
101 - 0 - 1.06969
102 - 0 - 1.09747
103 - 0 - 1.23002
104 - 0 - 1.39304
105 - 0 - 1.42182
106 - 0 - 1.4658
107 - 0 - 1.49141
108 - 0 - 1.59392
109 - 0 - 1.62669
110 - 0 - 1.64673
111 - 0 - 1.70602
112 - 0 - 1.71502
113 - 0 - 1.74892
114 - 0 - 1.76479
115 - 0 - 1.85591
116 - 0 - 1.89471
117 - 0 - 1.8993
118 - 0 - 1.95219
119 - 0 - 1.98733
120 - 0 - 2.0136
121 - 0 - 2.04483
122 - 0 - 2.07102
123 - 0 - 2.09757
124 - 0 - 2.1248
125 - 0 - 2.1783
126 - 0 - 2.21886
127 - 0 - 2.29927
128 - 0 - 2.30573
129 - 0 - 2.33035
130 - 0 - 2.33716
131 - 0 - 2.35029
132 - 0 - 2.37735
133 - 0 - 2.46822
134 - 0 - 2.5497
135 - 0 - 2.57963
136 - 0 - 2.68244
137 - 0 - 2.74765
138 - 0 - 2.75013
139 - 0 - 4.08776
140 - 0 - 4.20159
141 - 0 - 4.27048
142 - 0 - 4.36868
143 - 0 - 4.46957
144 - 0 - 4.58461
145 - 0 - 8.69604
146 - 0 - 74.06969
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.69399  
2 C -0.25087  
3 C -0.27170  
4 C -0.67912  
5 H 0.23326  
6 H 0.24147  
7 H 0.23194  
8 H 0.25213  
9 C -0.45885  
10 H 0.23533  
11 H 0.23089  
12 C -0.68176  
13 H 0.22729  
14 H 0.23006  
15 H 0.23598  
16 Br -0.07297  
17 H 0.26056  
18 H 0.25074  
19 H 0.24271  
20 H 0.23690  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999352252 - -10.055369850
2 C1 Val(2S) 1.099864598 - -0.269641282
3 C1 Ryd(3S) 0.000536663 - 1.263250424
4 C1 Ryd(4S) 0.000016975 - 4.225548345
5 C1 Val(2p) 1.257060102 - -0.095977184
6 C1 Ryd(3p) 0.002571767 - 0.719851997
7 C1 Val(2p) 1.134674796 - -0.092033500
8 C1 Ryd(3p) 0.001622488 - 0.588065166
9 C1 Val(2p) 1.193559539 - -0.091538844
10 C1 Ryd(3p) 0.001477297 - 0.602565837
11 C1 Ryd(3d) 0.000858028 - 2.076665838
12 C1 Ryd(3d) 0.000318017 - 1.879810057
13 C1 Ryd(3d) 0.000623525 - 2.134313629
14 C1 Ryd(3d) 0.000519270 - 2.046245464
15 C1 Ryd(3d) 0.000935838 - 2.129427396
16 C2 Cor(1S) 1.999031276 - -10.119254128
17 C2 Val(2S) 1.049718976 - -0.296895284
18 C2 Ryd(3S) 0.001917860 - 1.287157806
19 C2 Ryd(4S) 0.000014570 - 4.237618105
20 C2 Val(2p) 1.031511944 - -0.128875837
21 C2 Ryd(3p) 0.003632219 - 0.672220655
22 C2 Val(2p) 0.981185015 - -0.140150366
23 C2 Ryd(3p) 0.004483284 - 0.749723540
24 C2 Val(2p) 1.169928866 - -0.118006864
25 C2 Ryd(3p) 0.004385610 - 0.803186350
26 C2 Ryd(3d) 0.001329886 - 2.034327377
27 C2 Ryd(3d) 0.000971388 - 1.969374261
28 C2 Ryd(3d) 0.000859365 - 2.141939668
29 C2 Ryd(3d) 0.000793146 - 2.094807442
30 C2 Ryd(3d) 0.001105308 - 2.060018615
31 C3 Cor(1S) 1.999130581 - -10.059977699
32 C3 Val(2S) 0.970409232 - -0.229311393
33 C3 Ryd(3S) 0.001198811 - 1.503006970
34 C3 Ryd(4S) 0.000025886 - 4.330074318
35 C3 Val(2p) 1.059664412 - -0.085498210
36 C3 Ryd(3p) 0.001834106 - 0.727165121
37 C3 Val(2p) 1.142338892 - -0.090216147
38 C3 Ryd(3p) 0.004079613 - 0.866195522
39 C3 Val(2p) 1.086544122 - -0.083622463
40 C3 Ryd(3p) 0.002699892 - 0.777595568
41 C3 Ryd(3d) 0.000732185 - 2.069790616
42 C3 Ryd(3d) 0.000649931 - 2.130532183
43 C3 Ryd(3d) 0.001011333 - 2.239958202
44 C3 Ryd(3d) 0.000751772 - 2.154570695
45 C3 Ryd(3d) 0.000631402 - 2.068141678
46 C4 Cor(1S) 1.999419643 - -10.042305150
47 C4 Val(2S) 1.094239161 - -0.249794086
48 C4 Ryd(3S) 0.000422447 - 1.314712084
49 C4 Ryd(4S) 0.000016221 - 4.216170354
50 C4 Val(2p) 1.247738741 - -0.081014322
51 C4 Ryd(3p) 0.002547123 - 0.726210613
52 C4 Val(2p) 1.152462771 - -0.072248040
53 C4 Ryd(3p) 0.001249967 - 0.594502511
54 C4 Val(2p) 1.175856961 - -0.076090973
55 C4 Ryd(3p) 0.001888074 - 0.670248950
56 C4 Ryd(3d) 0.000618905 - 2.018261999
57 C4 Ryd(3d) 0.000565610 - 2.003206342
58 C4 Ryd(3d) 0.000661389 - 2.179304120
59 C4 Ryd(3d) 0.000736672 - 2.122985685
60 C4 Ryd(3d) 0.000698712 - 2.039750004
61 H5 Val(1S) 0.765867772 - 0.087810280
62 H5 Ryd(2S) 0.000873235 - 0.661070449
63 H6 Val(1S) 0.757316611 - 0.098753695
64 H6 Ryd(2S) 0.001217831 - 0.716053606
65 H7 Val(1S) 0.767177635 - 0.086737574
66 H7 Ryd(2S) 0.000879329 - 0.662789567
67 H8 Val(1S) 0.745587933 - 0.078037521
68 H8 Ryd(2S) 0.002279727 - 0.682757401
69 C9 Cor(1S) 1.999323771 - -10.048760738
70 C9 Val(2S) 1.030019392 - -0.231376348
71 C9 Ryd(3S) 0.000910714 - 1.399896464
72 C9 Ryd(4S) 0.000022293 - 4.292233866
73 C9 Val(2p) 1.176966793 - -0.076960532
74 C9 Ryd(3p) 0.002977807 - 0.745270727
75 C9 Val(2p) 1.151346082 - -0.073448146
76 C9 Ryd(3p) 0.002517521 - 0.738107677
77 C9 Val(2p) 1.089133061 - -0.065980179
78 C9 Ryd(3p) 0.002087005 - 0.693325401
79 C9 Ryd(3d) 0.000196048 - 1.922671686
80 C9 Ryd(3d) 0.000668106 - 2.140490550
81 C9 Ryd(3d) 0.001052432 - 2.250411172
82 C9 Ryd(3d) 0.001158989 - 2.216000893
83 C9 Ryd(3d) 0.000470473 - 2.007147520
84 H10 Val(1S) 0.763209278 - 0.089346417
85 H10 Ryd(2S) 0.001458690 - 0.672870528
86 H11 Val(1S) 0.767752323 - 0.090061028
87 H11 Ryd(2S) 0.001357923 - 0.713666635
88 C12 Cor(1S) 1.999453344 - -10.037902393
89 C12 Val(2S) 1.099949667 - -0.244799979
90 C12 Ryd(3S) 0.000343115 - 1.264454472
91 C12 Ryd(4S) 0.000014717 - 4.244090912
92 C12 Val(2p) 1.242752517 - -0.069805784
93 C12 Ryd(3p) 0.001543947 - 0.674537151
94 C12 Val(2p) 1.143976719 - -0.062978061
95 C12 Ryd(3p) 0.001038841 - 0.596492463
96 C12 Val(2p) 1.187792963 - -0.067830751
97 C12 Ryd(3p) 0.001622471 - 0.662336679
98 C12 Ryd(3d) 0.000147890 - 1.860384615
99 C12 Ryd(3d) 0.001013049 - 2.172222092
100 C12 Ryd(3d) 0.000765723 - 2.201057466
101 C12 Ryd(3d) 0.001061156 - 2.219175773
102 C12 Ryd(3d) 0.000283594 - 1.887149531
103 H13 Val(1S) 0.771821566 - 0.095762433
104 H13 Ryd(2S) 0.000892896 - 0.699237183
105 H14 Val(1S) 0.769055599 - 0.093201642
106 H14 Ryd(2S) 0.000884928 - 0.657140140
107 H15 Val(1S) 0.762570277 - 0.105321442
108 H15 Ryd(2S) 0.001446532 - 0.714418233
109 Br16 Cor(1S) 2.000000000 - -476.664215188
110 Br16 Cor(2S) 1.999962165 - -66.839703318
111 Br16 Cor(3S) 1.999820228 - -9.463281589
112 Br16 Val(4S) 1.894365948 - -0.969338626
113 Br16 Ryd(5S) 0.001969456 - 0.483462142
114 Br16 Ryd(6S) 0.000030962 - 1.671565928
115 Br16 Ryd(8S) 0.000001367 - 54.640431402
116 Br16 Ryd(7S) 0.000000229 - 27.912338408
117 Br16 Cor(2p) 1.999987875 - -56.327689965
118 Br16 Cor(3p) 1.999958328 - -6.533965385
119 Br16 Val(4p) 1.664958390 - -0.254232347
120 Br16 Ryd(5p) 0.001436973 - 0.666333567
121 Br16 Cor(2p) 1.999990969 - -56.327868006
122 Br16 Cor(3p) 1.999947747 - -6.534528204
123 Br16 Val(4p) 1.597549988 - -0.249143062
124 Br16 Ryd(5p) 0.001909771 - 0.595357357
125 Br16 Cor(2p) 1.999995517 - -56.326655348
126 Br16 Cor(3p) 1.999983856 - -6.531034211
127 Br16 Val(4p) 1.905189992 - -0.267576670
128 Br16 Ryd(5p) 0.001037319 - 0.587936901
129 Br16 Cor(3d) 1.999856699 - -2.622262343
130 Br16 Ryd(4d) 0.001808975 - 0.917987496
131 Br16 Cor(3d) 1.999961208 - -2.618736541
132 Br16 Ryd(4d) 0.000693251 - 0.677522971
133 Br16 Cor(3d) 1.999954633 - -2.619414400
134 Br16 Ryd(4d) 0.000911581 - 0.698143705
135 Br16 Cor(3d) 1.999972716 - -2.622404531
136 Br16 Ryd(4d) 0.000951724 - 0.697533585
137 Br16 Cor(3d) 1.999963532 - -2.617980102
138 Br16 Ryd(4d) 0.000800683 - 0.673858415
139 H17 Val(1S) 0.737289411 - 0.095692012
140 H17 Ryd(2S) 0.002145617 - 0.625189501
141 H18 Val(1S) 0.748175070 - 0.090564020
142 H18 Ryd(2S) 0.001083857 - 0.642344398
143 H19 Val(1S) 0.756181663 - 0.085612065
144 H19 Ryd(2S) 0.001104691 - 0.694399163
145 H20 Val(1S) 0.761929747 - 0.070378335
146 H20 Ryd(2S) 0.001173140 - 0.656941912

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.90%)p2.58(72.06%)d0.00(0.05%) 0.976139393 - -0.111562501
2 BD(1)C2(C1) 2s(30.25%)p2.30(69.70%)d0.00(0.05%) 1.028523399 - -0.143229768
3 BD(1)C1(H18) 1s(24.34%)p3.11(75.60%)d0.00(0.06%) 1.246043580 - -0.138712137
4 BD(1)H18(C1) 18s(100.00%) 0.748174606 - 0.091024304
5 BD(1)C1(H19) 1s(24.20%)p3.13(75.74%)d0.00(0.06%) 1.241072387 - -0.140140338
6 BD(1)H19(C1) 19s(100.00%) 0.756180415 - 0.086367179
7 BD(1)C1(H20) 1s(23.55%)p3.24(76.39%)d0.00(0.06%) 1.226236292 - -0.141093354
8 BD(1)H20(C1) 20s(100.00%) 0.761927169 - 0.071440842
9 BD(1)C2(C3) 2s(31.27%)p2.20(68.69%)d0.00(0.04%) 1.026098834 - -0.136966705
10 BD(1)C3(C2) 3s(26.01%)p2.84(73.94%)d0.00(0.05%) 0.991151555 - -0.117989318
11 BD(1)C2(Br16) 2s(13.57%)p6.36(86.31%)d0.01(0.13%) 0.922782939 - -0.230422494
12 BD(1)Br16(C2) 16s(11.69%)p7.53(88.07%)d0.02(0.23%) 1.116817805 - -0.269633734
13 BD(1)C2(H17) 2s(25.00%)p3.00(74.91%)d0.00(0.08%) 1.259874374 - -0.156964596
14 BD(1)H17(C2) 17s(100.00%) 0.737276744 - 0.098176213
15 BD(1)C3(C4) 3s(26.55%)p2.76(73.41%)d0.00(0.04%) 1.024474465 - -0.114386244
16 BD(1)C4(C3) 4s(27.98%)p2.57(71.98%)d0.00(0.04%) 0.974015295 - -0.090561951
17 BD(1)C3(H8) 3s(20.46%)p3.88(79.46%)d0.00(0.08%) 1.222858290 - -0.128156083
18 BD(1)H8(C3) 8s(100.00%) 0.745578039 - 0.080166460
19 BD(1)C3(C9) 3s(27.02%)p2.70(72.94%)d0.00(0.04%) 1.023880681 - -0.112817977
20 BD(1)C9(C3) 9s(27.33%)p2.66(72.63%)d0.00(0.04%) 0.982258614 - -0.092581191
21 BD(1)C4(H5) 4s(23.90%)p3.18(76.03%)d0.00(0.06%) 1.229236920 - -0.123966342
22 BD(1)H5(C4) 5s(100.00%) 0.765867555 - 0.088118799
23 BD(1)C4(H6) 4s(24.34%)p3.11(75.60%)d0.00(0.06%) 1.242986839 - -0.126272956
24 BD(1)H6(C4) 6s(100.00%) 0.757313409 - 0.099962942
25 BD(1)C4(H7) 4s(23.73%)p3.21(76.21%)d0.00(0.06%) 1.227991371 - -0.123610267
26 BD(1)H7(C4) 7s(100.00%) 0.767177464 - 0.087010377
27 BD(1)C9(H10) 9s(22.37%)p3.47(77.56%)d0.00(0.07%) 1.228171687 - -0.118566455
28 BD(1)H10(C9) 10s(100.00%) 0.763206932 - 0.090370463
29 BD(1)C9(H11) 9s(22.89%)p3.37(77.04%)d0.00(0.07%) 1.226079392 - -0.118795048
30 BD(1)H11(C9) 11s(100.00%) 0.767750481 - 0.090967808
31 BD(1)C9(C12) 9s(27.41%)p2.65(72.56%)d0.00(0.04%) 1.015086033 - -0.101683913
32 BD(1)C12(C9) 12s(27.76%)p2.60(72.20%)d0.00(0.04%) 0.986833626 - -0.085465888
33 BD(1)C12(H13) 12s(23.85%)p3.19(76.09%)d0.00(0.06%) 1.226406937 - -0.114655766
34 BD(1)H13(C12) 13s(100.00%) 0.771821173 - 0.096177581
35 BD(1)C12(H14) 12s(23.78%)p3.20(76.16%)d0.00(0.06%) 1.225416071 - -0.113828516
36 BD(1)H14(C12) 14s(100.00%) 0.769055437 - 0.093468335
37 BD(1)C12(H15) 12s(24.61%)p3.06(75.33%)d0.00(0.06%) 1.239525860 - -0.115556318
38 BD(1)H15(C12) 15s(100.00%) 0.762566604 - 0.106616051
39 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999353148 - -10.055345010
40 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999033622 - -10.119086383
41 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999128454 - -10.060023259
42 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999420228 - -10.042105446
43 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999323370 - -10.048631445
44 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999453240 - -10.037721500
45 CR(1)Br16 s(100.00%) 2.000000000 - -476.664215021
46 CR(2)Br16 s(100.00%) 1.999962012 - -66.839883790
47 CR(3)Br16 s(100.00%)p0.00(0.00%) 1.999819943 - -9.463263233
48 CR(4)Br16 s(0.00%)p1.00(100.00%) 1.999987865 - -56.327685239
49 CR(5)Br16 s(0.00%)p1.00(100.00%) 1.999958269 - -6.533936164
50 CR(6)Br16 s(0.00%)p1.00(100.00%) 1.999990966 - -56.327864579
51 CR(7)Br16 s(0.00%)p1.00(100.00%) 1.999947721 - -6.534499063
52 CR(8)Br16 s(0.00%)p1.00(100.00%) 1.999995515 - -56.326651517
53 CR(9)Br16 s(0.00%)p1.00(100.00%) 1.999983825 - -6.531042861
54 CR(10)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999856968 - -2.622262480
55 CR(11)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999961248 - -2.618736662
56 CR(12)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999954962 - -2.619414593
57 CR(13)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999972504 - -2.622404714
58 CR(14)Br16 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999963380 - -2.617980125
59 LP(1)Br16 s(88.33%)p0.13(11.67%)d0.00(0.00%) 1.995997586 - -0.917510016
60 LP(2)Br16 s(0.02%)p99.99(99.97%)d0.66(0.01%) 1.980938704 - -0.272279283
61 LP(3)Br16 s(0.08%)p99.99(99.91%)d0.16(0.01%) 1.975868876 - -0.271663474
62 RY*(1)C1 s(0.11%)p99.99(94.13%)d52.21(5.76%) 0.002347663 - 0.813576939
63 RY*(2)C1 s(1.14%)p77.86(88.94%)d8.68(9.92%) 0.001902079 - 0.832023726
64 RY*(3)C1 s(47.93%)p0.97(46.31%)d0.12(5.75%) 0.000477454 - 1.002259923
65 RY*(4)C1 s(21.59%)p2.08(44.94%)d1.55(33.47%) 0.000258960 - 1.269937854
66 RY*(5)C1 s(28.72%)p0.39(11.14%)d2.09(60.13%) 0.000100803 - 1.940304073
67 RY*(6)C1 s(4.75%)p2.16(10.28%)d17.89(84.97%) 0.000032382 - 1.953786216
68 RY*(7)C1 s(0.28%)p1.98(0.56%)d99.99(99.16%) 0.000010097 - 1.874311938
69 RY*(8)C1 s(0.42%)p3.07(1.29%)d99.99(98.29%) 0.000004079 - 2.018048711
70 RY*(9)C1 s(0.53%)p0.60(0.32%)d99.99(99.15%) 0.000011490 - 2.072556777
71 RY*(10)C1 s(94.53%)p0.02(2.30%)d0.03(3.17%) 0.000001349 - 3.871230676
72 RY*(1)C2 s(0.22%)p99.99(95.00%)d21.48(4.78%) 0.005069635 - 0.794465247
73 RY*(2)C2 s(3.34%)p26.14(87.20%)d2.84(9.46%) 0.003808302 - 0.908439069
74 RY*(3)C2 s(1.32%)p67.02(88.75%)d7.50(9.93%) 0.003532094 - 0.853633809
75 RY*(4)C2 s(52.19%)p0.05(2.53%)d0.87(45.28%) 0.000812200 - 1.688369518
76 RY*(5)C2 s(5.93%)p1.24(7.35%)d14.62(86.72%) 0.000500626 - 1.900023931
77 RY*(6)C2 s(0.13%)p34.78(4.35%)d99.99(95.52%) 0.000425579 - 2.004621816
78 RY*(7)C2 s(0.36%)p2.29(0.82%)d99.99(98.82%) 0.000234948 - 2.067116083
79 RY*(8)C2 s(30.91%)p0.12(3.72%)d2.11(65.37%) 0.000139768 - 1.849115256
80 RY*(9)C2 s(19.57%)p0.46(9.01%)d3.65(71.42%) 0.000026340 - 2.154502563
81 RY*(10)C2 s(85.93%)p0.02(1.67%)d0.14(12.40%) 0.000006054 - 3.813573992
82 RY*(1)C3 s(0.94%)p99.99(93.72%)d5.71(5.34%) 0.004470970 - 1.039138641
83 RY*(2)C3 s(0.18%)p99.99(91.87%)d44.77(7.95%) 0.002703524 - 0.918807637
84 RY*(3)C3 s(1.14%)p76.87(87.25%)d10.23(11.61%) 0.001299745 - 0.926111045
85 RY*(4)C3 s(84.86%)p0.06(4.74%)d0.12(10.40%) 0.000626394 - 1.569313840
86 RY*(5)C3 s(1.92%)p3.98(7.63%)d47.17(90.45%) 0.000378339 - 1.992488103
87 RY*(6)C3 s(6.50%)p0.24(1.57%)d14.15(91.93%) 0.000309320 - 1.965714435
88 RY*(7)C3 s(0.05%)p46.04(2.43%)d99.99(97.51%) 0.000205351 - 2.048460474
89 RY*(8)C3 s(1.46%)p2.54(3.71%)d64.78(94.82%) 0.000111507 - 2.069676032
90 RY*(9)C3 s(4.49%)p1.59(7.15%)d19.70(88.36%) 0.000086450 - 2.089943789
91 RY*(10)C3 s(98.44%)p0.00(0.16%)d0.01(1.39%) 0.000017123 - 4.232123843
92 RY*(1)C4 s(0.08%)p99.99(92.79%)d87.63(7.13%) 0.002828352 - 0.855284651
93 RY*(2)C4 s(5.37%)p15.30(82.23%)d2.31(12.39%) 0.001837430 - 0.935692380
94 RY*(3)C4 s(35.31%)p1.54(54.28%)d0.29(10.41%) 0.000554120 - 1.004818752
95 RY*(4)C4 s(55.35%)p0.77(42.50%)d0.04(2.15%) 0.000152493 - 1.170699856
96 RY*(5)C4 s(0.72%)p10.15(7.30%)d99.99(91.98%) 0.000049090 - 2.008693977
97 RY*(6)C4 s(2.80%)p0.46(1.29%)d34.29(95.91%) 0.000016082 - 2.201808539
98 RY*(7)C4 s(0.07%)p2.59(0.19%)d99.99(99.73%) 0.000010644 - 1.930560388
99 RY*(8)C4 s(0.22%)p24.72(5.46%)d99.99(94.32%) 0.000011843 - 1.964427960
100 RY*(9)C4 s(96.04%)p0.02(1.65%)d0.02(2.31%) 0.000001685 - 3.959422708
101 RY*(10)C4 s(4.08%)p3.07(12.50%)d20.46(83.42%) 0.000010005 - 1.839007841
102 RY*(1)H5 s(100.00%) 0.000873452 - 0.660761930
103 RY*(1)H6 s(100.00%) 0.001221033 - 0.714844359
104 RY*(1)H7 s(100.00%) 0.000879499 - 0.662516765
105 RY*(1)H8 s(100.00%) 0.002289621 - 0.680628462
106 RY*(1)C9 s(0.37%)p99.99(93.60%)d16.48(6.03%) 0.004076019 - 1.017715921
107 RY*(2)C9 s(0.53%)p99.99(84.28%)d28.61(15.19%) 0.001845931 - 0.927049384
108 RY*(3)C9 s(0.21%)p99.99(89.93%)d46.21(9.85%) 0.000889987 - 0.800086733
109 RY*(4)C9 s(84.55%)p0.02(1.87%)d0.16(13.58%) 0.000651043 - 1.510208181
110 RY*(5)C9 s(0.02%)p9.82(0.24%)d99.99(99.74%) 0.000263732 - 1.923164121
111 RY*(6)C9 s(0.65%)p11.60(7.54%)d99.99(91.81%) 0.000137390 - 2.101984191
112 RY*(7)C9 s(32.53%)p0.35(11.23%)d1.73(56.24%) 0.000040208 - 2.473870071
113 RY*(8)C9 s(5.83%)p0.03(0.18%)d16.13(93.99%) 0.000008593 - 2.127964210
114 RY*(9)C9 s(12.99%)p0.44(5.69%)d6.26(81.31%) 0.000014792 - 2.277416368
115 RY*(10)C9 s(62.32%)p0.09(5.65%)d0.51(32.03%) 0.000003696 - 3.229828885
116 RY*(1)H10 s(100.00%) 0.001461037 - 0.671846481
117 RY*(1)H11 s(100.00%) 0.001359765 - 0.712759855
118 RY*(1)C12 s(3.60%)p24.67(88.72%)d2.13(7.68%) 0.002073720 - 0.858771885
119 RY*(2)C12 s(0.00%)p1.00(78.25%)d0.28(21.75%) 0.001413814 - 0.996541711
120 RY*(3)C12 s(7.14%)p12.00(85.62%)d1.02(7.24%) 0.000388746 - 0.730090871
121 RY*(4)C12 s(66.96%)p0.18(11.79%)d0.32(21.25%) 0.000162735 - 1.515990289
122 RY*(5)C12 s(22.13%)p0.49(10.81%)d3.03(67.06%) 0.000056858 - 1.778732748
123 RY*(6)C12 s(1.14%)p1.01(1.15%)d85.83(97.71%) 0.000003277 - 1.911125354
124 RY*(7)C12 s(98.38%)p0.01(1.47%)d0.00(0.16%) 0.000001769 - 4.053484110
125 RY*(8)C12 s(0.44%)p11.70(5.11%)d99.99(94.45%) 0.000011565 - 2.134628924
126 RY*(9)C12 s(0.01%)p1.00(12.26%)d7.16(87.73%) 0.000006048 - 1.978561365
127 RY*(10)C12 s(0.23%)p22.23(5.04%)d99.99(94.73%) 0.000005449 - 1.807884915
128 RY*(1)H13 s(100.00%) 0.000893289 - 0.698822035
129 RY*(1)H14 s(100.00%) 0.000885090 - 0.656873447
130 RY*(1)H15 s(100.00%) 0.001450205 - 0.713123624
131 RY*(1)Br16 s(1.87%)p17.96(33.56%)d34.56(64.57%) 0.001415727 - 0.618645243
132 RY*(2)Br16 s(1.13%)p32.93(37.34%)d54.25(61.52%) 0.001258630 - 0.571377679
133 RY*(3)Br16 s(29.50%)p1.93(57.04%)d0.46(13.47%) 0.000894119 - 0.568550869
134 RY*(4)Br16 s(0.38%)p16.52(6.33%)d99.99(93.29%) 0.000196797 - 0.559884461
135 RY*(5)Br16 s(8.14%)p2.72(22.12%)d8.57(69.74%) 0.000105842 - 1.143013809
136 RY*(6)Br16 s(0.75%)p2.88(2.16%)d99.99(97.10%) 0.000067793 - 0.561298277
137 RY*(7)Br16 s(50.46%)p0.44(22.10%)d0.54(27.44%) 0.000029740 - 0.684873994
138 RY*(8)Br16 s(99.98%)p0.00(0.01%)d0.00(0.01%) 0.000000207 - 27.878470381
139 RY*(9)Br16 s(2.67%)p23.28(62.15%)d13.18(35.19%) 0.000007948 - 0.744505487
140 RY*(10)Br16 s(93.15%)p0.02(1.84%)d0.05(5.01%) 0.000009106 - 1.645855975
141 RY*(11)Br16 s(11.95%)p4.66(55.72%)d2.70(32.32%) 0.000007022 - 0.728928170
142 RY*(12)Br16 s(99.90%)p0.00(0.01%)d0.00(0.09%) 0.000001000 - 54.507964241
143 RY*(1)H17 s(100.00%) 0.002158284 - 0.622705300
144 RY*(1)H18 s(100.00%) 0.001084321 - 0.641884113
145 RY*(1)H19 s(100.00%) 0.001105939 - 0.693644049
146 RY*(1)H20 s(100.00%) 0.001175718 - 0.655879406

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 147, 148 1.990449176 - -0.630619057
2 BD(1)C1-H18 149, 150 1.988870016 - -0.502453480
3 BD(1)C1-H19 151, 152 1.989121161 - -0.503857340
4 BD(1)C1-H20 153, 154 1.976934567 - -0.503700904
5 BD(1)C2-C3 155, 156 1.981720688 - -0.617970158
6 BD(1)C2-Br16 157, 158 1.983122592 - -0.546023089
7 BD(1)C2-H17 159, 160 1.980157912 - -0.521027822
8 BD(1)C3-C4 161, 162 1.984213868 - -0.588724284
9 BD(1)C3-H8 163, 164 1.949778437 - -0.478170479
10 BD(1)C3-C9 165, 166 1.980889600 - -0.582970553
11 BD(1)C4-H5 167, 168 1.989310383 - -0.490766200
12 BD(1)C4-H6 169, 170 1.989575614 - -0.489392080
13 BD(1)C4-H7 171, 172 1.989733939 - -0.490125180
14 BD(1)C9-H10 173, 174 1.980124037 - -0.479575069
15 BD(1)C9-H11 175, 176 1.981679578 - -0.484037749
16 BD(1)C9-C12 177, 178 1.991780506 - -0.580954240
17 BD(1)C12-H13 179, 180 1.990832542 - -0.482293237
18 BD(1)C12-H14 181, 182 1.988617052 - -0.481778969
19 BD(1)C12-H15 183, 184 1.990853651 - -0.483039867
20 CR(1)C1 185 1.999353148 - -10.055345010
21 CR(1)C2 186 1.999033622 - -10.119086383
22 CR(1)C3 187 1.999128454 - -10.060023259
23 CR(1)C4 188 1.999420228 - -10.042105446
24 CR(1)C9 189 1.999323370 - -10.048631445
25 CR(1)C12 190 1.999453240 - -10.037721500
26 CR(1)Br16 191 2.000000000 - -476.664215021
27 CR(2)Br16 192 1.999962012 - -66.839883790
28 CR(3)Br16 193 1.999819943 - -9.463263233
29 CR(4)Br16 194 1.999987865 - -56.327685239
30 CR(5)Br16 195 1.999958269 - -6.533936164
31 CR(6)Br16 196 1.999990966 - -56.327864579
32 CR(7)Br16 197 1.999947721 - -6.534499063
33 CR(8)Br16 198 1.999995515 - -56.326651517
34 CR(9)Br16 199 1.999983825 - -6.531042861
35 CR(10)Br16 200 1.999856968 - -2.622262480
36 CR(11)Br16 201 1.999961248 - -2.618736662
37 CR(12)Br16 202 1.999954962 - -2.619414593
38 CR(13)Br16 203 1.999972503 - -2.622404713
39 CR(14)Br16 204 1.999963380 - -2.617980125
40 LP(1)Br16 205 1.995997586 - -0.917510016
41 LP(2)Br16 206 1.980938704 - -0.272279283
42 LP(3)Br16 207 1.975868875 - -0.271663474
43 RY*(1)C1 208 0.002347663 - 0.813576939
44 RY*(2)C1 209 0.001902079 - 0.832023726
45 RY*(3)C1 210 0.000477454 - 1.002259923
46 RY*(4)C1 211 0.000258960 - 1.269937854
47 RY*(5)C1 212 0.000100803 - 1.940304073
48 RY*(6)C1 213 0.000032382 - 1.953786216
49 RY*(7)C1 214 0.000010097 - 1.874311938
50 RY*(8)C1 215 0.000004079 - 2.018048711
51 RY*(9)C1 216 0.000011490 - 2.072556777
52 RY*(10)C1 217 0.000001349 - 3.871230676
53 RY*(1)C2 218 0.005069635 - 0.794465247
54 RY*(2)C2 219 0.003808302 - 0.908439069
55 RY*(3)C2 220 0.003532094 - 0.853633809
56 RY*(4)C2 221 0.000812200 - 1.688369518
57 RY*(5)C2 222 0.000500626 - 1.900023931
58 RY*(6)C2 223 0.000425579 - 2.004621816
59 RY*(7)C2 224 0.000234948 - 2.067116083
60 RY*(8)C2 225 0.000139768 - 1.849115256
61 RY*(9)C2 226 0.000026340 - 2.154502563
62 RY*(10)C2 227 0.000006054 - 3.813573992
63 RY*(1)C3 228 0.004470970 - 1.039138641
64 RY*(2)C3 229 0.002703524 - 0.918807637
65 RY*(3)C3 230 0.001299745 - 0.926111045
66 RY*(4)C3 231 0.000626394 - 1.569313840
67 RY*(5)C3 232 0.000378339 - 1.992488103
68 RY*(6)C3 233 0.000309320 - 1.965714435
69 RY*(7)C3 234 0.000205351 - 2.048460474
70 RY*(8)C3 235 0.000111507 - 2.069676032
71 RY*(9)C3 236 0.000086450 - 2.089943789
72 RY*(10)C3 237 0.000017123 - 4.232123843
73 RY*(1)C4 238 0.002828352 - 0.855284651
74 RY*(2)C4 239 0.001837430 - 0.935692380
75 RY*(3)C4 240 0.000554120 - 1.004818752
76 RY*(4)C4 241 0.000152493 - 1.170699856
77 RY*(5)C4 242 0.000049090 - 2.008693977
78 RY*(6)C4 243 0.000016082 - 2.201808539
79 RY*(7)C4 244 0.000010644 - 1.930560388
80 RY*(8)C4 245 0.000011843 - 1.964427960
81 RY*(9)C4 246 0.000001685 - 3.959422708
82 RY*(10)C4 247 0.000010005 - 1.839007841
83 RY*(1)H5 248 0.000873452 - 0.660761930
84 RY*(1)H6 249 0.001221033 - 0.714844359
85 RY*(1)H7 250 0.000879499 - 0.662516765
86 RY*(1)H8 251 0.002289621 - 0.680628462
87 RY*(1)C9 252 0.004076019 - 1.017715921
88 RY*(2)C9 253 0.001845931 - 0.927049384
89 RY*(3)C9 254 0.000889987 - 0.800086733
90 RY*(4)C9 255 0.000651043 - 1.510208181
91 RY*(5)C9 256 0.000263732 - 1.923164121
92 RY*(6)C9 257 0.000137390 - 2.101984191
93 RY*(7)C9 258 0.000040208 - 2.473870071
94 RY*(8)C9 259 0.000008593 - 2.127964210
95 RY*(9)C9 260 0.000014792 - 2.277416368
96 RY*(10)C9 261 0.000003696 - 3.229828885
97 RY*(1)H10 262 0.001461037 - 0.671846481
98 RY*(1)H11 263 0.001359765 - 0.712759855
99 RY*(1)C12 264 0.002073720 - 0.858771885
100 RY*(2)C12 265 0.001413814 - 0.996541711
101 RY*(3)C12 266 0.000388746 - 0.730090871
102 RY*(4)C12 267 0.000162735 - 1.515990289
103 RY*(5)C12 268 0.000056858 - 1.778732748
104 RY*(6)C12 269 0.000003277 - 1.911125354
105 RY*(7)C12 270 0.000001769 - 4.053484110
106 RY*(8)C12 271 0.000011565 - 2.134628924
107 RY*(9)C12 272 0.000006048 - 1.978561365
108 RY*(10)C12 273 0.000005449 - 1.807884915
109 RY*(1)H13 274 0.000893289 - 0.698822035
110 RY*(1)H14 275 0.000885090 - 0.656873447
111 RY*(1)H15 276 0.001450205 - 0.713123624
112 RY*(1)Br16 277 0.001415727 - 0.618645243
113 RY*(2)Br16 278 0.001258630 - 0.571377679
114 RY*(3)Br16 279 0.000894119 - 0.568550869
115 RY*(4)Br16 280 0.000196797 - 0.559884461
116 RY*(5)Br16 281 0.000105842 - 1.143013809
117 RY*(6)Br16 282 0.000067793 - 0.561298277
118 RY*(7)Br16 283 0.000029740 - 0.684873994
119 RY*(8)Br16 284 0.000000207 - 27.878470381
120 RY*(9)Br16 285 0.000007948 - 0.744505487
121 RY*(10)Br16 286 0.000009106 - 1.645855975
122 RY*(11)Br16 287 0.000007022 - 0.728928170
123 RY*(12)Br16 288 0.000001000 - 54.507964241
124 RY*(1)H17 289 0.002158284 - 0.622705300
125 RY*(1)H18 290 0.001084321 - 0.641884113
126 RY*(1)H19 291 0.001105939 - 0.693644049
127 RY*(1)H20 292 0.001175718 - 0.655879406
128 BD*(1)C1-C2 0.014213615 - 0.375826788
129 BD*(1)C1-H18 0.005348170 - 0.454765647
130 BD*(1)C1-H19 0.008131640 - 0.450084181
131 BD*(1)C1-H20 0.011228894 - 0.434048392
132 BD*(1)C2-C3 0.035529701 - 0.363014136
133 BD*(1)C2-Br16 0.056478152 - 0.045966861
134 BD*(1)C2-H17 0.016993207 - 0.462239439
135 BD*(1)C3-C4 0.014275890 - 0.383776089
136 BD*(1)C3-H8 0.018657892 - 0.430180856
137 BD*(1)C3-C9 0.025249695 - 0.377571385
138 BD*(1)C4-H5 0.005794093 - 0.454918657
139 BD*(1)C4-H6 0.010724635 - 0.463082066
140 BD*(1)C4-H7 0.005434896 - 0.453525289
141 BD*(1)C9-H10 0.011254581 - 0.451379077
142 BD*(1)C9-H11 0.012150295 - 0.456210509
143 BD*(1)C9-C12 0.010139153 - 0.393804439
144 BD*(1)C12-H13 0.007395568 - 0.463815052
145 BD*(1)C12-H14 0.005854457 - 0.461418788
146 BD*(1)C12-H15 0.011238813 - 0.474099599

Quote

IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II