WebMO Job Summary

146425: C6H5Br bromobenzene, 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 C6H5Br
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -2805.85649299 Hartree
Dipole Moment 1.8705 Debye
Server class (147410)
CPU time 72.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7139367 0.19059641254
b 0.9838334 0.03281714979
c 0.8393184 0.02799664827

Partial Charges

Atom Symbol Charge
1 C -0.449306  
2 C -0.028133  
3 C -0.128064  
4 C -0.028133  
5 C -0.449306  
6 C 0.651977  
7 Br -0.064980  
8 H 0.113250  
9 H 0.090520  
10 H 0.088404  
11 H 0.090520  
12 H 0.113250  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -482.81982
2 A1 2 - -62.47406
3 A1 2 - -56.29389
4 B1 2 - -56.29
5 B2 2 - -56.28991
6 A1 2 - -10.23823
7 B2 2 - -10.19302
8 A1 2 - -10.193
9 A1 2 - -10.19159
10 B2 2 - -10.19154
11 A1 2 - -10.18823
12 A1 2 - -8.69258
13 A1 2 - -6.52361
14 B1 2 - -6.51115
15 B2 2 - -6.51089
16 A1 2 - -2.63398
17 B1 2 - -2.63033
18 B2 2 - -2.6302
19 A1 2 - -2.62023
20 A2 2 - -2.62021
21 A1 2 - -0.88585
22 A1 2 - -0.81231
23 B2 2 - -0.76914
24 A1 2 - -0.73605
25 B2 2 - -0.62858
26 A1 2 - -0.60985
27 A1 2 - -0.53461
28 B2 2 - -0.4777
29 A1 2 - -0.47164
30 B2 2 - -0.444
31 A1 2 - -0.42874
32 B1 2 - -0.39864
33 B2 2 - -0.37015
34 A1 2 - -0.36262
35 B1 2 - -0.32207
36 B2 2 - -0.29544
37 A2 2 - -0.27499
38 B1 2 - -0.25387
39 A2 0 - -0.03183
40 B1 0 - -0.03098
41 A1 0 - -0.01984
42 A1 0 - 0.00108
43 B2 0 - 0.01817
44 A1 0 - 0.0191
45 A1 0 - 0.04444
46 B2 0 - 0.04529
47 B1 0 - 0.04563
48 A1 0 - 0.05273
49 B1 0 - 0.07216
50 B2 0 - 0.07222
51 A1 0 - 0.07905
52 A2 0 - 0.08303
53 A1 0 - 0.09969
54 B1 0 - 0.11156
55 B1 0 - 0.11773
56 B2 0 - 0.1205
57 A2 0 - 0.12993
58 A1 0 - 0.13089
59 B2 0 - 0.13874
60 A1 0 - 0.15217
61 B1 0 - 0.15467
62 B2 0 - 0.16211
63 A1 0 - 0.17443
64 A1 0 - 0.18268
65 B1 0 - 0.18785
66 A1 0 - 0.19142
67 B2 0 - 0.19283
68 A1 0 - 0.20166
69 B2 0 - 0.21163
70 A1 0 - 0.22318
71 B2 0 - 0.22953
72 A1 0 - 0.23832
73 B2 0 - 0.23953
74 B2 0 - 0.24973
75 A1 0 - 0.26957
76 B2 0 - 0.28753
77 A1 0 - 0.29809
78 B2 0 - 0.30881
79 A1 0 - 0.31241
80 A2 0 - 0.331
81 B1 0 - 0.34902
82 A1 0 - 0.3807
83 A1 0 - 0.38716
84 B2 0 - 0.39742
85 B1 0 - 0.41117
86 A1 0 - 0.44364
87 B2 0 - 0.47294
88 A1 0 - 0.49486
89 B1 0 - 0.50051
90 B2 0 - 0.50228
91 B2 0 - 0.50697
92 A1 0 - 0.50739
93 A2 0 - 0.52423
94 B1 0 - 0.52947
95 A1 0 - 0.54683
96 B1 0 - 0.5684
97 A1 0 - 0.56907
98 B2 0 - 0.57093
99 A2 0 - 0.59668
100 A1 0 - 0.61757
101 B2 0 - 0.62577
102 A1 0 - 0.63236
103 B1 0 - 0.63506
104 A2 0 - 0.63869
105 B2 0 - 0.64247
106 B1 0 - 0.68611
107 A1 0 - 0.687
108 A1 0 - 0.69744
109 A2 0 - 0.75045
110 B2 0 - 0.75465
111 A1 0 - 0.75911
112 B2 0 - 0.76358
113 B1 0 - 0.79415
114 A1 0 - 0.79541
115 B2 0 - 0.7955
116 A1 0 - 0.81236
117 B2 0 - 0.81855
118 A1 0 - 0.82348
119 A2 0 - 0.83152
120 A1 0 - 0.87353
121 B2 0 - 0.89678
122 B1 0 - 0.90016
123 A1 0 - 0.95054
124 B2 0 - 1.00295
125 A1 0 - 1.04103
126 B2 0 - 1.10761
127 A2 0 - 1.11206
128 B1 0 - 1.11877
129 A1 0 - 1.19199
130 A1 0 - 1.21342
131 A2 0 - 1.22048
132 B1 0 - 1.22435
133 B1 0 - 1.2713
134 B2 0 - 1.28575
135 A1 0 - 1.28919
136 A1 0 - 1.31461
137 B2 0 - 1.31813
138 B2 0 - 1.32628
139 A1 0 - 1.33024
140 A1 0 - 1.45868
141 A1 0 - 1.48782
142 B2 0 - 1.49029
143 B2 0 - 1.50356
144 B2 0 - 1.53926
145 A1 0 - 1.54521
146 A1 0 - 1.55104
147 A2 0 - 1.57481
148 B2 0 - 1.59232
149 B1 0 - 1.65489
150 A2 0 - 1.76601
151 A1 0 - 1.7992
152 A2 0 - 1.82258
153 B1 0 - 1.84165
154 B1 0 - 1.90032
155 A1 0 - 1.90576
156 B2 0 - 1.9401
157 A2 0 - 1.98379
158 B1 0 - 2.0143
159 B2 0 - 2.07898
160 A1 0 - 2.10182
161 B1 0 - 2.16174
162 A1 0 - 2.19753
163 B2 0 - 2.20771
164 A1 0 - 2.2974
165 B2 0 - 2.32708
166 A1 0 - 2.3404
167 B2 0 - 2.45854
168 A1 0 - 2.54243
169 B1 0 - 2.61667
170 A1 0 - 2.64396
171 B2 0 - 2.6602
172 A1 0 - 2.69717
173 B2 0 - 2.72835
174 B2 0 - 2.74599
175 A1 0 - 2.75475
176 B1 0 - 2.79453
177 A1 0 - 2.81337
178 A2 0 - 2.82528
179 B1 0 - 2.82933
180 A2 0 - 2.83628
181 B2 0 - 2.9415
182 B2 0 - 2.98387
183 A2 0 - 3.03599
184 A1 0 - 3.06263
185 B1 0 - 3.09294
186 A1 0 - 3.11144
187 B1 0 - 3.11994
188 B2 0 - 3.20401
189 A1 0 - 3.21214
190 B2 0 - 3.21491
191 A2 0 - 3.27145
192 B1 0 - 3.27754
193 A2 0 - 3.28353
194 A1 0 - 3.32354
195 B2 0 - 3.33824
196 B1 0 - 3.37078
197 A1 0 - 3.38413
198 B2 0 - 3.42568
199 A1 0 - 3.4366
200 A1 0 - 3.48488
201 B2 0 - 3.5466
202 A2 0 - 3.55575
203 B1 0 - 3.56248
204 A1 0 - 3.58419
205 A2 0 - 3.58627
206 B1 0 - 3.58668
207 B1 0 - 3.63203
208 B2 0 - 3.72832
209 A2 0 - 3.73202
210 A1 0 - 3.74608
211 B2 0 - 3.78785
212 A1 0 - 3.8099
213 B2 0 - 3.85477
214 A1 0 - 3.869
215 A1 0 - 3.90047
216 B2 0 - 3.92004
217 A1 0 - 3.93628
218 B2 0 - 3.97408
219 A1 0 - 4.03252
220 A1 0 - 4.43373
221 B2 0 - 4.50428
222 A1 0 - 4.61491
223 A1 0 - 4.75852
224 B2 0 - 4.81291
225 B2 0 - 5.26037
226 A2 0 - 6.19188
227 A1 0 - 6.23673
228 B1 0 - 6.24141
229 A1 0 - 6.39976
230 B2 0 - 6.40003
231 A1 0 - 6.97765
232 B1 0 - 7.56176
233 B2 0 - 7.67764
234 A1 0 - 7.85708
235 A1 0 - 23.58302
236 B2 0 - 23.97811
237 A1 0 - 23.98377
238 B2 0 - 24.02792
239 A1 0 - 24.04804
240 A1 0 - 24.10989
241 A1 0 - 48.10423
242 B1 0 - 289.76985
243 B2 0 - 289.88808
244 A1 0 - 290.08798102
245 A1 0 - 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.22883  
2 C -0.18664  
3 C -0.20606  
4 C -0.18664  
5 C -0.22883  
6 C -0.10110  
7 Br 0.06362  
8 H 0.22249  
9 H 0.21019  
10 H 0.20912  
11 H 0.21019  
12 H 0.22249  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998933195 - -10.040248370
2 C1 Val(2S) 0.945496684 - -0.173879420
3 C1 Ryd(4S) 0.001671112 - 1.041389907
4 C1 Ryd(3S) 0.000208369 - 0.777330669
5 C1 Ryd(5S) 0.000007019 - 21.850262514
6 C1 Val(2p) 0.996963370 - -0.123778610
7 C1 Ryd(4p) 0.001218591 - 0.490587039
8 C1 Ryd(3p) 0.000397254 - 0.297850329
9 C1 Ryd(5p) 0.000014428 - 2.775640079
10 C1 Val(2p) 1.163888673 - -0.088906690
11 C1 Ryd(4p) 0.005597629 - 0.952721392
12 C1 Ryd(3p) 0.000246739 - 0.421472085
13 C1 Ryd(5p) 0.000073239 - 3.379592102
14 C1 Val(2p) 1.101516973 - -0.076407020
15 C1 Ryd(4p) 0.006579499 - 0.886677485
16 C1 Ryd(3p) 0.000306975 - 0.478112859
17 C1 Ryd(5p) 0.000204622 - 3.417275005
18 C1 Ryd(3d) 0.000404653 - 1.491821984
19 C1 Ryd(4d) 0.000074182 - 2.813491397
20 C1 Ryd(3d) 0.000262156 - 1.539622043
21 C1 Ryd(4d) 0.000109881 - 2.843342611
22 C1 Ryd(3d) 0.000896976 - 2.144441273
23 C1 Ryd(4d) 0.000737076 - 3.412740228
24 C1 Ryd(3d) 0.001387521 - 1.834054049
25 C1 Ryd(4d) 0.000138703 - 3.171644519
26 C1 Ryd(3d) 0.001394767 - 2.239179552
27 C1 Ryd(4d) 0.000096202 - 3.377270643
28 C2 Cor(1S) 1.999143572 - -10.044999859
29 C2 Val(2S) 0.949749707 - -0.180203742
30 C2 Ryd(4S) 0.001321850 - 1.030841681
31 C2 Ryd(3S) 0.000107923 - 0.743604495
32 C2 Ryd(5S) 0.000006392 - 21.550095928
33 C2 Val(2p) 0.989589186 - -0.122598839
34 C2 Ryd(4p) 0.000921147 - 0.516152481
35 C2 Ryd(3p) 0.000340197 - 0.313252952
36 C2 Ryd(5p) 0.000016691 - 2.719495763
37 C2 Val(2p) 1.148272833 - -0.068866003
38 C2 Ryd(4p) 0.006428789 - 1.013511332
39 C2 Ryd(3p) 0.000295285 - 0.366084022
40 C2 Ryd(5p) 0.000106566 - 3.405581113
41 C2 Val(2p) 1.079758073 - -0.062790117
42 C2 Ryd(4p) 0.004986840 - 0.883401472
43 C2 Ryd(3p) 0.000405854 - 0.431393956
44 C2 Ryd(5p) 0.000188755 - 3.387431388
45 C2 Ryd(3d) 0.000300025 - 1.322076463
46 C2 Ryd(4d) 0.000067177 - 2.980563116
47 C2 Ryd(3d) 0.000252995 - 1.387049921
48 C2 Ryd(4d) 0.000117124 - 3.037074460
49 C2 Ryd(3d) 0.000796054 - 2.202623735
50 C2 Ryd(4d) 0.000755425 - 3.573584474
51 C2 Ryd(3d) 0.001186422 - 1.707414370
52 C2 Ryd(4d) 0.000229529 - 3.333669838
53 C2 Ryd(3d) 0.000903487 - 2.184119853
54 C2 Ryd(4d) 0.000394304 - 3.481775353
55 C3 Cor(1S) 1.999145887 - -10.041423018
56 C3 Val(2S) 0.950594485 - -0.178305572
57 C3 Ryd(3S) 0.001213327 - 1.086273989
58 C3 Ryd(4S) 0.000147170 - 1.324769244
59 C3 Ryd(5S) 0.000005856 - 21.058462278
60 C3 Val(2p) 0.999717597 - -0.121162336
61 C3 Ryd(4p) 0.001195979 - 0.510955691
62 C3 Ryd(3p) 0.000293108 - 0.305168346
63 C3 Ryd(5p) 0.000022132 - 2.731583543
64 C3 Val(2p) 1.062313926 - -0.062882712
65 C3 Ryd(4p) 0.004631983 - 0.793545289
66 C3 Ryd(3p) 0.000490790 - 0.516581305
67 C3 Ryd(5p) 0.000214455 - 3.317389388
68 C3 Val(2p) 1.174217887 - -0.067947550
69 C3 Ryd(4p) 0.006636808 - 1.097584460
70 C3 Ryd(3p) 0.000247061 - 0.384740742
71 C3 Ryd(5p) 0.000042700 - 3.403422667
72 C3 Ryd(3d) 0.000153766 - 1.469850341
73 C3 Ryd(4d) 0.000143333 - 2.996990484
74 C3 Ryd(3d) 0.000346988 - 1.362728342
75 C3 Ryd(4d) 0.000031888 - 2.896225658
76 C3 Ryd(3d) 0.000777854 - 2.060887797
77 C3 Ryd(4d) 0.000417760 - 3.463559351
78 C3 Ryd(3d) 0.001398039 - 2.242238971
79 C3 Ryd(4d) 0.000201954 - 3.335473420
80 C3 Ryd(3d) 0.000745172 - 1.894874750
81 C3 Ryd(4d) 0.000716018 - 3.437435001
82 C4 Cor(1S) 1.999143572 - -10.044999859
83 C4 Val(2S) 0.949749707 - -0.180203742
84 C4 Ryd(4S) 0.001321850 - 1.030841678
85 C4 Ryd(3S) 0.000107923 - 0.743604475
86 C4 Ryd(5S) 0.000006392 - 21.550095949
87 C4 Val(2p) 0.989589186 - -0.122598839
88 C4 Ryd(4p) 0.000921147 - 0.516152481
89 C4 Ryd(3p) 0.000340197 - 0.313252952
90 C4 Ryd(5p) 0.000016691 - 2.719495763
91 C4 Val(2p) 1.148272833 - -0.068866003
92 C4 Ryd(4p) 0.006428789 - 1.013511332
93 C4 Ryd(3p) 0.000295285 - 0.366084022
94 C4 Ryd(5p) 0.000106566 - 3.405581114
95 C4 Val(2p) 1.079758073 - -0.062790117
96 C4 Ryd(4p) 0.004986840 - 0.883401472
97 C4 Ryd(3p) 0.000405854 - 0.431393956
98 C4 Ryd(5p) 0.000188755 - 3.387431388
99 C4 Ryd(3d) 0.000300025 - 1.322076463
100 C4 Ryd(4d) 0.000067177 - 2.980563117
101 C4 Ryd(3d) 0.000252995 - 1.387049921
102 C4 Ryd(4d) 0.000117124 - 3.037074460
103 C4 Ryd(3d) 0.000796054 - 2.202623735
104 C4 Ryd(4d) 0.000755425 - 3.573584474
105 C4 Ryd(3d) 0.001186422 - 1.707414370
106 C4 Ryd(4d) 0.000229529 - 3.333669838
107 C4 Ryd(3d) 0.000903487 - 2.184119853
108 C4 Ryd(4d) 0.000394304 - 3.481775353
109 C5 Cor(1S) 1.998933195 - -10.040248370
110 C5 Val(2S) 0.945496684 - -0.173879420
111 C5 Ryd(4S) 0.001671112 - 1.041389915
112 C5 Ryd(3S) 0.000208369 - 0.777330765
113 C5 Ryd(5S) 0.000007019 - 21.850262410
114 C5 Val(2p) 0.996963370 - -0.123778610
115 C5 Ryd(4p) 0.001218591 - 0.490587039
116 C5 Ryd(3p) 0.000397254 - 0.297850329
117 C5 Ryd(5p) 0.000014428 - 2.775640079
118 C5 Val(2p) 1.163888673 - -0.088906690
119 C5 Ryd(4p) 0.005597629 - 0.952721392
120 C5 Ryd(3p) 0.000246739 - 0.421472086
121 C5 Ryd(5p) 0.000073239 - 3.379592101
122 C5 Val(2p) 1.101516973 - -0.076407020
123 C5 Ryd(4p) 0.006579499 - 0.886677485
124 C5 Ryd(3p) 0.000306975 - 0.478112860
125 C5 Ryd(5p) 0.000204622 - 3.417275004
126 C5 Ryd(3d) 0.000404653 - 1.491821984
127 C5 Ryd(4d) 0.000074182 - 2.813491397
128 C5 Ryd(3d) 0.000262156 - 1.539622043
129 C5 Ryd(4d) 0.000109881 - 2.843342611
130 C5 Ryd(3d) 0.000896976 - 2.144441273
131 C5 Ryd(4d) 0.000737076 - 3.412740228
132 C5 Ryd(3d) 0.001387521 - 1.834054049
133 C5 Ryd(4d) 0.000138703 - 3.171644519
134 C5 Ryd(3d) 0.001394767 - 2.239179551
135 C5 Ryd(4d) 0.000096202 - 3.377270643
136 C6 Cor(1S) 1.998578568 - -10.105943756
137 C6 Val(2S) 0.953050282 - -0.233651626
138 C6 Ryd(4S) 0.001592700 - 1.043345419
139 C6 Ryd(3S) 0.000309984 - 0.536803876
140 C6 Ryd(5S) 0.000008467 - 22.732958075
141 C6 Val(2p) 1.069549025 - -0.151025678
142 C6 Ryd(4p) 0.001105510 - 0.536400180
143 C6 Ryd(3p) 0.000345579 - 0.393991905
144 C6 Ryd(5p) 0.000025484 - 2.683316553
145 C6 Val(2p) 1.084195262 - -0.085501775
146 C6 Ryd(4p) 0.006274734 - 0.714655930
147 C6 Ryd(3p) 0.000260776 - 0.513479036
148 C6 Ryd(5p) 0.000119892 - 3.491249108
149 C6 Val(2p) 0.967921626 - -0.175851009
150 C6 Ryd(4p) 0.007126698 - 0.910093693
151 C6 Ryd(3p) 0.000184323 - 0.826107918
152 C6 Ryd(5p) 0.000176012 - 3.286546272
153 C6 Ryd(3d) 0.000195389 - 1.109275734
154 C6 Ryd(4d) 0.000230336 - 3.334201659
155 C6 Ryd(3d) 0.001496856 - 0.946735800
156 C6 Ryd(4d) 0.000180695 - 3.319500480
157 C6 Ryd(3d) 0.001285366 - 1.671691182
158 C6 Ryd(4d) 0.000470957 - 3.714285643
159 C6 Ryd(3d) 0.001290091 - 1.936281126
160 C6 Ryd(4d) 0.000350579 - 3.522656637
161 C6 Ryd(3d) 0.004390475 - 1.332586963
162 C6 Ryd(4d) 0.000379807 - 3.678265622
163 Br7 Cor(1S) 1.999999997 - -481.314027573
164 Br7 Cor(2S) 1.999999894 - -60.724266904
165 Br7 Cor(3S) 1.999769393 - -11.550783269
166 Br7 Val(4S) 1.865427144 - -1.049943203
167 Br7 Ryd(6S) 0.002676746 - 0.768696299
168 Br7 Ryd(5S) 0.000191029 - 0.316758149
169 Br7 Ryd(7S) 0.000001797 - 15.096140673
170 Br7 Ryd(8S) 0.000000096 - 105.292310455
171 Br7 Ryd(9S) 0.000000000 - 954.867523002
172 Br7 Cor(2p) 1.999999962 - -56.044906641
173 Br7 Cor(3p) 1.999991139 - -6.748753211
174 Br7 Val(4p) 1.937999249 - -0.297965643
175 Br7 Ryd(5p) 0.001355452 - 0.431887911
176 Br7 Ryd(6p) 0.000059987 - 0.457269294
177 Br7 Ryd(7p) 0.000008923 - 1.812185492
178 Br7 Ryd(8p) 0.000000684 - 12.048748896
179 Br7 Ryd(9p) 0.000000001 - 285.078447527
180 Br7 Cor(2p) 1.999999873 - -56.044815722
181 Br7 Cor(3p) 1.999986958 - -6.748461858
182 Br7 Val(4p) 1.975801464 - -0.299157479
183 Br7 Ryd(5p) 0.001577686 - 0.449273595
184 Br7 Ryd(6p) 0.000081039 - 0.500490650
185 Br7 Ryd(7p) 0.000007594 - 1.898772103
186 Br7 Ryd(8p) 0.000001433 - 12.086555830
187 Br7 Ryd(9p) 0.000000001 - 285.083160079
188 Br7 Cor(2p) 1.999999767 - -56.048636471
189 Br7 Cor(3p) 1.999854526 - -6.757872174
190 Br7 Val(4p) 1.142837111 - -0.244816084
191 Br7 Ryd(5p) 0.004330181 - 0.427396288
192 Br7 Ryd(6p) 0.000089346 - 0.438217338
193 Br7 Ryd(7p) 0.000025688 - 2.143084090
194 Br7 Ryd(8p) 0.000003314 - 12.191927600
195 Br7 Ryd(9p) 0.000000006 - 285.095414222
196 Br7 Cor(3d) 1.999990763 - -2.620197795
197 Br7 Ryd(4d) 0.000079242 - 0.793049498
198 Br7 Ryd(5d) 0.000041628 - 1.404421254
199 Br7 Ryd(6d) 0.000000790 - 6.185885014
200 Br7 Cor(3d) 1.999945144 - -2.630198178
201 Br7 Ryd(4d) 0.002209535 - 0.928183077
202 Br7 Ryd(5d) 0.000132051 - 1.596803206
203 Br7 Ryd(6d) 0.000001204 - 6.228033234
204 Br7 Cor(3d) 1.999921112 - -2.629986849
205 Br7 Ryd(4d) 0.000495141 - 1.129207738
206 Br7 Ryd(5d) 0.000019570 - 1.768229355
207 Br7 Ryd(6d) 0.000001863 - 6.331502175
208 Br7 Cor(3d) 1.999977034 - -2.620198074
209 Br7 Ryd(4d) 0.000077553 - 0.834556260
210 Br7 Ryd(5d) 0.000031804 - 1.519911040
211 Br7 Ryd(6d) 0.000000415 - 6.212390121
212 Br7 Cor(3d) 1.999665973 - -2.633212803
213 Br7 Ryd(4d) 0.001474592 - 1.649930380
214 Br7 Ryd(5d) 0.000232957 - 2.078836764
215 Br7 Ryd(6d) 0.000004573 - 6.408097915
216 H8 Val(1S) 0.775848850 - 0.039346472
217 H8 Ryd(2S) 0.000811105 - 1.054182023
218 H8 Ryd(3S) 0.000172331 - 1.938633663
219 H8 Ryd(2p) 0.000221253 - 1.901433798
220 H8 Ryd(2p) 0.000314573 - 2.814844690
221 H8 Ryd(2p) 0.000139402 - 2.612925315
222 H9 Val(1S) 0.788423223 - 0.037066624
223 H9 Ryd(2S) 0.000552788 - 0.984253409
224 H9 Ryd(3S) 0.000156135 - 2.015592699
225 H9 Ryd(2p) 0.000200999 - 1.902298567
226 H9 Ryd(2p) 0.000332980 - 2.785420085
227 H9 Ryd(2p) 0.000146084 - 2.617707914
228 H10 Val(1S) 0.789586447 - 0.038714680
229 H10 Ryd(2S) 0.000464037 - 1.031488421
230 H10 Ryd(3S) 0.000156560 - 1.999891247
231 H10 Ryd(2p) 0.000207963 - 1.908179697
232 H10 Ryd(2p) 0.000054008 - 2.540041086
233 H10 Ryd(2p) 0.000414342 - 2.876597803
234 H11 Val(1S) 0.788423223 - 0.037066624
235 H11 Ryd(2S) 0.000552788 - 0.984253409
236 H11 Ryd(3S) 0.000156135 - 2.015592699
237 H11 Ryd(2p) 0.000200999 - 1.902298567
238 H11 Ryd(2p) 0.000332980 - 2.785420085
239 H11 Ryd(2p) 0.000146084 - 2.617707914
240 H12 Val(1S) 0.775848850 - 0.039346472
241 H12 Ryd(2S) 0.000811105 - 1.054182023
242 H12 Ryd(3S) 0.000172331 - 1.938633663
243 H12 Ryd(2p) 0.000221253 - 1.901433798
244 H12 Ryd(2p) 0.000314573 - 2.814844690
245 H12 Ryd(2p) 0.000139402 - 2.612925315

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.65%)p1.80(64.21%)d0.00(0.14%) 1.004461316 - -0.081990761
2 BD(1)C2(C1) 2s(35.53%)p1.81(64.37%)d0.00(0.11%) 0.982785439 - -0.072712180
3 BD(1)C1(C6) 1s(35.44%)p1.82(64.42%)d0.00(0.13%) 0.998393806 - -0.085604566
4 BD(1)C6(C1) 6s(39.28%)p1.54(60.63%)d0.00(0.09%) 1.007589875 - -0.099674440
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997734503 - -0.123379528
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.069960458 - -0.150259169
7 BD(1)C1(H12) 1s(28.79%)p2.47(71.17%)d0.00(0.05%) 1.215980457 - -0.152178926
8 BD(1)H12(C1) 12s(99.96%)p0.00(0.04%) 0.776173759 - 0.041750442
9 BD(1)C2(C3) 2s(36.01%)p1.77(63.87%)d0.00(0.12%) 0.999269193 - -0.077009536
10 BD(1)C3(C2) 3s(35.61%)p1.80(64.27%)d0.00(0.11%) 0.995780353 - -0.074074370
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.990411784 - -0.123128752
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.000628393 - -0.122010388
13 BD(1)C2(H11) 2s(28.33%)p2.53(71.62%)d0.00(0.05%) 1.203095015 - -0.144001369
14 BD(1)H11(C2) 11s(99.96%)p0.00(0.04%) 0.788789822 - 0.039075960
15 BD(1)C3(C4) 3s(35.61%)p1.80(64.27%)d0.00(0.11%) 0.995780353 - -0.074074370
16 BD(1)C4(C3) 4s(36.01%)p1.77(63.87%)d0.00(0.12%) 0.999269193 - -0.077009536
17 BD(1)C3(H10) 3s(28.65%)p2.49(71.31%)d0.00(0.04%) 1.203089301 - -0.142251872
18 BD(1)H10(C3) 10s(99.96%)p0.00(0.04%) 0.789947161 - 0.040720824
19 BD(1)C4(C5) 4s(35.53%)p1.81(64.37%)d0.00(0.11%) 0.982785439 - -0.072712180
20 BD(1)C5(C4) 5s(35.65%)p1.80(64.21%)d0.00(0.14%) 1.004461316 - -0.081990761
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.990432605 - -0.123341962
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997852420 - -0.124760192
23 BD(1)C4(H9) 4s(28.33%)p2.53(71.62%)d0.00(0.05%) 1.203095015 - -0.144001369
24 BD(1)H9(C4) 9s(99.96%)p0.00(0.04%) 0.788789822 - 0.039075960
25 BD(1)C5(C6) 5s(35.44%)p1.82(64.42%)d0.00(0.13%) 0.998393806 - -0.085604566
26 BD(1)C6(C5) 6s(39.28%)p1.54(60.63%)d0.00(0.09%) 1.007589875 - -0.099674440
27 BD(1)C5(H8) 5s(28.79%)p2.47(71.17%)d0.00(0.05%) 1.215980457 - -0.152178926
28 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.776173759 - 0.041750442
29 BD(1)C6(Br7) 6s(21.26%)p3.69(78.33%)d0.02(0.41%) 0.998202623 - -0.284508384
30 BD(1)Br7(C6) 7s(13.46%)p6.42(86.38%)d0.01(0.16%) 1.022888623 - -0.285471086
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998935590 - -10.040835433
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999146313 - -10.045202516
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999148558 - -10.041678937
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999146313 - -10.045202516
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998935590 - -10.040835433
36 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998584594 - -10.106005988
37 CR(1)Br7 s(100.00%) 1.999999997 - -481.314027950
38 CR(2)Br7 s(100.00%) 1.999999894 - -60.724266382
39 CR(3)Br7 s(100.00%)p0.00(0.00%) 1.999767803 - -11.551505174
40 CR(4)Br7 s(0.00%)p1.00(100.00%) 1.999999962 - -56.044906213
41 CR(5)Br7 s(0.00%)p1.00(100.00%) 1.999991127 - -6.748736065
42 CR(6)Br7 s(0.00%)p1.00(100.00%) 1.999999873 - -56.044815634
43 CR(7)Br7 s(0.00%)p1.00(100.00%) 1.999986906 - -6.748496490
44 CR(8)Br7 s(0.00%)p1.00(100.00%) 1.999999767 - -56.048636346
45 CR(9)Br7 s(0.00%)p1.00(100.00%) 1.999854329 - -6.757770390
46 CR(10)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999990763 - -2.620197795
47 CR(11)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999943798 - -2.630198657
48 CR(12)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999920740 - -2.629987225
49 CR(13)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999977049 - -2.620198078
50 CR(14)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999666528 - -2.633213060
51 LP(1)Br7 s(86.75%)p0.15(13.25%)d0.00(0.00%) 1.993463088 - -0.991998810
52 LP(2)Br7 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.976511264 - -0.299328956
53 LP(3)Br7 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.938643592 - -0.298190861
54 RY*(1)C1 s(0.70%)p99.99(91.71%)d10.80(7.59%) 0.006565347 - 1.141325543
55 RY*(2)C1 s(0.57%)p99.99(98.03%)d2.46(1.40%) 0.002869354 - 1.015730919
56 RY*(3)C1 s(0.00%)p1.00(83.02%)d0.20(16.98%) 0.001191674 - 0.671191675
57 RY*(4)C1 s(70.76%)p0.12(8.83%)d0.29(20.41%) 0.000936542 - 1.263286249
58 RY*(5)C1 s(5.68%)p2.52(14.30%)d14.09(80.02%) 0.000647209 - 1.700502224
59 RY*(6)C1 s(0.00%)p1.00(6.86%)d13.58(93.14%) 0.000362744 - 2.225867882
60 RY*(7)C1 s(41.71%)p0.75(31.42%)d0.64(26.86%) 0.000308873 - 1.951825271
61 RY*(8)C1 s(0.00%)p1.00(29.12%)d2.43(70.88%) 0.000154284 - 1.411634646
62 RY*(9)C1 s(2.31%)p33.48(77.28%)d8.84(20.41%) 0.000107392 - 2.310492958
63 RY*(10)C1 s(8.81%)p1.85(16.31%)d8.50(74.88%) 0.000069939 - 1.887964564
64 RY*(11)C1 s(19.55%)p2.48(48.50%)d1.63(31.94%) 0.000057365 - 2.523405670
65 RY*(12)C1 s(4.30%)p11.54(49.60%)d10.73(46.10%) 0.000016054 - 2.602154188
66 RY*(13)C1 s(37.22%)p0.21(7.82%)d1.48(54.95%) 0.000018264 - 2.141629991
67 RY*(14)C1 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000179 - 2.587278462
68 RY*(15)C1 s(0.00%)p1.00(97.95%)d0.02(2.05%) 0.000000049 - 2.819836280
69 RY*(16)C1 s(0.00%)p1.00(5.01%)d18.95(94.99%) 0.000000058 - 2.075369128
70 RY*(17)C1 s(91.47%)p0.04(4.01%)d0.05(4.53%) 0.000000481 - 20.068079664
71 RY*(18)C1 s(0.00%)p1.00(77.84%)d0.28(22.16%) 0.000001024 - 0.460778326
72 RY*(19)C1 s(6.58%)p12.41(81.71%)d1.78(11.70%) 0.000001945 - 3.059022954
73 RY*(20)C1 s(2.14%)p3.97(8.48%)d41.83(89.39%) 0.000002527 - 3.290518894
74 RY*(21)C1 s(4.11%)p12.43(51.08%)d10.91(44.81%) 0.000008685 - 1.063236296
75 RY*(22)C1 s(4.21%)p2.64(11.11%)d20.10(84.67%) 0.000000827 - 3.346157083
76 RY*(1)C2 s(0.48%)p99.99(89.13%)d21.41(10.38%) 0.006576632 - 1.234883529
77 RY*(2)C2 s(0.11%)p99.99(99.07%)d7.49(0.82%) 0.002231912 - 1.411637585
78 RY*(3)C2 s(0.00%)p1.00(72.45%)d0.38(27.55%) 0.000782108 - 0.586958131
79 RY*(4)C2 s(45.82%)p0.31(14.14%)d0.87(40.03%) 0.000738826 - 1.608219308
80 RY*(5)C2 s(11.57%)p3.08(35.67%)d4.56(52.76%) 0.000663612 - 1.581428866
81 RY*(6)C2 s(0.00%)p1.00(3.27%)d29.63(96.73%) 0.000386623 - 2.664412678
82 RY*(7)C2 s(47.73%)p0.11(5.42%)d0.98(46.85%) 0.000221145 - 1.648531471
83 RY*(8)C2 s(19.30%)p0.47(9.16%)d3.71(71.54%) 0.000123219 - 1.620635226
84 RY*(9)C2 s(2.39%)p39.96(95.44%)d0.91(2.17%) 0.000065905 - 2.690983247
85 RY*(10)C2 s(26.71%)p1.24(33.09%)d1.51(40.20%) 0.000041406 - 3.268931542
86 RY*(11)C2 s(16.24%)p3.18(51.63%)d1.98(32.12%) 0.000050101 - 2.087959647
87 RY*(12)C2 s(1.51%)p30.92(46.58%)d34.46(51.91%) 0.000008068 - 2.301209295
88 RY*(13)C2 s(8.58%)p2.47(21.24%)d8.17(70.18%) 0.000010585 - 3.391892661
89 RY*(14)C2 s(0.00%)p1.00(6.57%)d14.23(93.43%) 0.000003938 - 2.654793756
90 RY*(15)C2 s(0.00%)p1.00(97.85%)d0.02(2.15%) 0.000003296 - 0.414592991
91 RY*(16)C2 s(0.00%)p1.00(2.46%)d39.65(97.54%) 0.000004930 - 2.111679656
92 RY*(17)C2 s(0.00%)p1.00(18.30%)d4.46(81.70%) 0.000011828 - 1.039715480
93 RY*(18)C2 s(0.00%)p1.00(99.13%)d0.01(0.87%) 0.000000036 - 2.804042377
94 RY*(19)C2 s(88.11%)p0.11(10.07%)d0.02(1.82%) 0.000002033 - 19.287255843
95 RY*(20)C2 s(3.96%)p2.11(8.38%)d22.12(87.66%) 0.000003794 - 3.402401734
96 RY*(21)C2 s(6.29%)p6.82(42.93%)d8.07(50.78%) 0.000002254 - 1.563542068
97 RY*(22)C2 s(21.31%)p1.79(38.19%)d1.90(40.50%) 0.000002207 - 2.177686867
98 RY*(1)C3 s(1.02%)p87.84(89.73%)d9.06(9.25%) 0.006141487 - 1.277354704
99 RY*(2)C3 s(0.00%)p1.00(99.13%)d0.01(0.87%) 0.002262854 - 1.415387509
100 RY*(3)C3 s(0.00%)p1.00(81.70%)d0.22(18.30%) 0.000928386 - 0.439589317
101 RY*(4)C3 s(0.00%)p1.00(51.20%)d0.95(48.80%) 0.000715255 - 1.323954808
102 RY*(5)C3 s(41.82%)p0.05(2.09%)d1.34(56.09%) 0.000696169 - 1.977574880
103 RY*(6)C3 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000347293 - 3.078902675
104 RY*(7)C3 s(72.12%)p0.11(8.06%)d0.27(19.82%) 0.000241276 - 1.866759548
105 RY*(8)C3 s(36.42%)p0.06(2.07%)d1.69(61.51%) 0.000126683 - 1.347589951
106 RY*(9)C3 s(0.00%)p1.00(72.97%)d0.37(27.03%) 0.000079153 - 2.282306261
107 RY*(10)C3 s(9.87%)p7.11(70.24%)d2.01(19.88%) 0.000059515 - 1.659776676
108 RY*(11)C3 s(0.00%)p1.00(14.63%)d5.84(85.37%) 0.000015071 - 3.097928221
109 RY*(12)C3 s(8.24%)p10.85(89.43%)d0.28(2.33%) 0.000002078 - 3.075331281
110 RY*(13)C3 s(96.48%)p0.02(1.69%)d0.02(1.83%) 0.000001241 - 20.332293305
111 RY*(14)C3 s(19.66%)p1.41(27.79%)d2.67(52.55%) 0.000010290 - 1.060189383
112 RY*(15)C3 s(0.00%)p1.00(17.22%)d4.81(82.78%) 0.000000388 - 1.266592901
113 RY*(16)C3 s(0.00%)p1.00(1.72%)d57.14(98.28%) 0.000000095 - 2.970469130
114 RY*(17)C3 s(0.00%)p1.00(99.67%)d0.00(0.33%) 0.000000085 - 2.773406241
115 RY*(18)C3 s(0.00%)p1.00(62.16%)d0.61(37.84%) 0.000002373 - 2.015933585
116 RY*(19)C3 s(0.00%)p1.00(99.47%)d0.01(0.53%) 0.000000121 - 0.365631920
117 RY*(20)C3 s(3.46%)p0.52(1.79%)d27.35(94.75%) 0.000005902 - 3.399344675
118 RY*(21)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000030 - 1.379758273
119 RY*(22)C3 s(11.03%)p0.65(7.19%)d7.42(81.79%) 0.000001221 - 3.267034563
120 RY*(1)C4 s(0.48%)p99.99(89.13%)d21.41(10.38%) 0.006576632 - 1.234883529
121 RY*(2)C4 s(0.11%)p99.99(99.07%)d7.49(0.82%) 0.002231912 - 1.411637585
122 RY*(3)C4 s(0.00%)p1.00(74.47%)d0.34(25.53%) 0.000742894 - 0.480531914
123 RY*(4)C4 s(45.82%)p0.31(14.14%)d0.87(40.03%) 0.000738826 - 1.608219299
124 RY*(5)C4 s(11.57%)p3.08(35.67%)d4.56(52.76%) 0.000663612 - 1.581428872
125 RY*(6)C4 s(0.00%)p1.00(1.37%)d71.74(98.63%) 0.000404982 - 2.772104894
126 RY*(7)C4 s(47.73%)p0.11(5.42%)d0.98(46.85%) 0.000221145 - 1.648531457
127 RY*(8)C4 s(19.30%)p0.47(9.16%)d3.71(71.54%) 0.000123219 - 1.620635226
128 RY*(9)C4 s(2.39%)p39.96(95.44%)d0.91(2.17%) 0.000065905 - 2.690983152
129 RY*(10)C4 s(26.71%)p1.24(33.09%)d1.51(40.20%) 0.000041406 - 3.268930953
130 RY*(11)C4 s(16.24%)p3.18(51.63%)d1.98(32.12%) 0.000050101 - 2.087960430
131 RY*(12)C4 s(1.51%)p30.92(46.58%)d34.46(51.91%) 0.000008068 - 2.301209243
132 RY*(13)C4 s(8.58%)p2.47(21.24%)d8.17(70.18%) 0.000010585 - 3.391892704
133 RY*(14)C4 s(0.00%)p1.00(6.93%)d13.43(93.07%) 0.000004224 - 2.621036172
134 RY*(15)C4 s(0.00%)p1.00(97.88%)d0.02(2.12%) 0.000003715 - 0.414747838
135 RY*(16)C4 s(0.00%)p1.00(2.22%)d44.11(97.78%) 0.000004327 - 2.119121015
136 RY*(17)C4 s(0.00%)p1.00(17.77%)d4.63(82.23%) 0.000011759 - 1.062663321
137 RY*(18)C4 s(0.00%)p1.00(99.39%)d0.01(0.61%) 0.000000036 - 2.806203124
138 RY*(19)C4 s(88.11%)p0.11(10.07%)d0.02(1.82%) 0.000002033 - 19.287255997
139 RY*(20)C4 s(3.96%)p2.11(8.38%)d22.12(87.66%) 0.000003794 - 3.402401688
140 RY*(21)C4 s(6.29%)p6.82(42.93%)d8.07(50.78%) 0.000002254 - 1.563542021
141 RY*(22)C4 s(21.31%)p1.79(38.19%)d1.90(40.50%) 0.000002207 - 2.177686734
142 RY*(1)C5 s(0.70%)p99.99(91.71%)d10.80(7.59%) 0.006565347 - 1.141325543
143 RY*(2)C5 s(0.57%)p99.99(98.03%)d2.46(1.40%) 0.002869354 - 1.015730919
144 RY*(3)C5 s(0.00%)p1.00(84.77%)d0.18(15.23%) 0.001051635 - 0.574861052
145 RY*(4)C5 s(70.76%)p0.12(8.83%)d0.29(20.41%) 0.000936542 - 1.263286267
146 RY*(5)C5 s(5.68%)p2.52(14.30%)d14.09(80.02%) 0.000647209 - 1.700502223
147 RY*(6)C5 s(0.00%)p1.00(4.80%)d19.82(95.20%) 0.000381002 - 2.422972543
148 RY*(7)C5 s(41.71%)p0.75(31.42%)d0.64(26.86%) 0.000308873 - 1.951825475
149 RY*(8)C5 s(0.00%)p1.00(29.42%)d2.40(70.58%) 0.000158147 - 1.312476374
150 RY*(9)C5 s(2.31%)p33.48(77.28%)d8.84(20.41%) 0.000107392 - 2.310492890
151 RY*(10)C5 s(8.81%)p1.85(16.31%)d8.50(74.88%) 0.000069939 - 1.887964718
152 RY*(11)C5 s(19.55%)p2.48(48.50%)d1.63(31.94%) 0.000057365 - 2.523405470
153 RY*(12)C5 s(23.77%)p2.32(55.06%)d0.89(21.18%) 0.000026408 - 1.131611900
154 RY*(13)C5 s(8.89%)p9.43(83.82%)d0.82(7.29%) 0.000002625 - 3.016978481
155 RY*(14)C5 s(0.00%)p1.00(0.24%)d99.99(99.76%) 0.000000179 - 2.584768244
156 RY*(15)C5 s(0.00%)p1.00(97.92%)d0.02(2.08%) 0.000000049 - 2.819827186
157 RY*(16)C5 s(0.00%)p1.00(4.61%)d20.67(95.39%) 0.000000063 - 2.085709555
158 RY*(17)C5 s(94.40%)p0.03(3.27%)d0.02(2.32%) 0.000000766 - 20.604284095
159 RY*(18)C5 s(6.67%)p3.15(20.98%)d10.85(72.36%) 0.000004359 - 2.902676470
160 RY*(19)C5 s(0.00%)p1.00(78.27%)d0.28(21.73%) 0.000001019 - 0.452722109
161 RY*(20)C5 s(7.39%)p0.26(1.93%)d12.27(90.67%) 0.000004537 - 3.267406766
162 RY*(21)C5 s(8.65%)p4.94(42.71%)d5.63(48.64%) 0.000005812 - 1.120761068
163 RY*(22)C5 s(0.27%)p22.62(6.03%)d99.99(93.70%) 0.000004275 - 3.527080184
164 RY*(1)C6 s(1.91%)p47.77(91.23%)d3.59(6.86%) 0.007239069 - 0.995834294
165 RY*(2)C6 s(0.00%)p1.00(92.76%)d0.08(7.24%) 0.006115700 - 0.689960126
166 RY*(3)C6 s(0.00%)p1.00(43.08%)d1.32(56.92%) 0.002571818 - 0.771369773
167 RY*(4)C6 s(50.52%)p0.07(3.52%)d0.91(45.96%) 0.000769429 - 1.058869579
168 RY*(5)C6 s(0.00%)p1.00(23.39%)d3.28(76.61%) 0.000689253 - 1.753111596
169 RY*(6)C6 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000496273 - 2.614584817
170 RY*(7)C6 s(9.66%)p1.13(10.88%)d8.22(79.46%) 0.000424499 - 2.172699708
171 RY*(8)C6 s(0.00%)p1.00(44.60%)d1.24(55.40%) 0.000355178 - 2.221354213
172 RY*(9)C6 s(45.18%)p0.02(1.05%)d1.19(53.76%) 0.000146938 - 1.478930386
173 RY*(10)C6 s(30.19%)p0.90(27.25%)d1.41(42.56%) 0.000108857 - 3.461825263
174 RY*(11)C6 s(0.00%)p1.00(81.54%)d0.23(18.46%) 0.000095465 - 0.841354115
175 RY*(12)C6 s(0.00%)p1.00(91.05%)d0.10(8.95%) 0.000038237 - 3.164924827
176 RY*(13)C6 s(50.03%)p0.69(34.74%)d0.30(15.23%) 0.000047655 - 0.904741841
177 RY*(14)C6 s(5.95%)p14.19(84.37%)d1.63(9.68%) 0.000044891 - 3.729205276
178 RY*(15)C6 s(0.00%)p1.00(60.75%)d0.65(39.25%) 0.000003839 - 0.804551469
179 RY*(16)C6 s(0.00%)p1.00(18.04%)d4.54(81.96%) 0.000000718 - 2.722601356
180 RY*(17)C6 s(5.21%)p5.92(30.83%)d12.27(63.96%) 0.000008004 - 2.582091694
181 RY*(18)C6 s(0.00%)p1.00(48.26%)d1.07(51.74%) 0.000006085 - 2.265027402
182 RY*(19)C6 s(92.57%)p0.06(5.58%)d0.02(1.85%) 0.000000709 - 20.431586274
183 RY*(20)C6 s(8.95%)p1.22(10.90%)d8.95(80.15%) 0.000005128 - 2.989759105
184 RY*(21)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000198 - 1.826435549
185 RY*(22)C6 s(0.00%)p1.00(96.55%)d0.04(3.45%) 0.000000106 - 2.741758721
186 RY*(1)Br7 s(0.00%)p1.00(29.19%)d2.43(70.81%) 0.003106954 - 0.598039065
187 RY*(2)Br7 s(0.00%)p1.00(74.12%)d0.35(25.88%) 0.001333581 - 0.638133704
188 RY*(3)Br7 s(20.94%)p3.05(63.96%)d0.72(15.10%) 0.000726761 - 0.555769129
189 RY*(4)Br7 s(62.98%)p0.24(15.16%)d0.35(21.86%) 0.000232126 - 0.705911116
190 RY*(5)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000121537 - 0.408788488
191 RY*(6)Br7 s(0.00%)p1.00(73.54%)d0.36(26.46%) 0.000120100 - 0.544908910
192 RY*(7)Br7 s(12.99%)p2.06(26.71%)d4.64(60.30%) 0.000052643 - 1.059408382
193 RY*(8)Br7 s(0.66%)p35.78(23.63%)d99.99(75.71%) 0.000021977 - 1.569630457
194 RY*(9)Br7 s(1.07%)p85.41(91.10%)d7.35(7.84%) 0.000010168 - 2.719244258
195 RY*(10)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.078752439
196 RY*(11)Br7 s(98.41%)p0.00(0.34%)d0.01(1.25%) 0.000001120 - 14.861219505
197 RY*(12)Br7 s(99.32%)p0.01(0.66%)d0.00(0.01%) 0.000000022 - 104.736532857
198 RY*(13)Br7 s(0.00%)p1.00(99.11%)d0.01(0.89%) 0.000003015 - 2.078509466
199 RY*(14)Br7 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000185 - 12.037340451
200 RY*(15)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 285.077062268
201 RY*(16)Br7 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 954.925174272
202 RY*(17)Br7 s(29.94%)p2.12(63.43%)d0.22(6.63%) 0.000002569 - 0.501121312
203 RY*(18)Br7 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000058 - 12.054592468
204 RY*(19)Br7 s(0.42%)p99.99(95.00%)d10.82(4.58%) 0.000000718 - 11.861186274
205 RY*(20)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000004 - 285.070134594
206 RY*(21)Br7 s(0.00%)p1.00(69.56%)d0.44(30.44%) 0.000007092 - 0.603782010
207 RY*(22)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000023 - 1.812318788
208 RY*(23)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000100 - 6.162248490
209 RY*(24)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000007585 - 0.442241707
210 RY*(25)Br7 s(0.00%)p1.00(1.27%)d77.86(98.73%) 0.000001526 - 1.732501841
211 RY*(26)Br7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000341 - 6.228337189
212 RY*(27)Br7 s(0.00%)p1.00(48.93%)d1.04(51.07%) 0.000009328 - 0.794692046
213 RY*(28)Br7 s(0.00%)p1.00(4.23%)d22.65(95.77%) 0.000008012 - 1.742451169
214 RY*(29)Br7 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000000730 - 6.334299910
215 RY*(30)Br7 s(56.58%)p0.26(14.45%)d0.51(28.97%) 0.000003145 - 0.808521631
216 RY*(31)Br7 s(10.61%)p0.20(2.13%)d8.23(87.26%) 0.000000403 - 1.693502598
217 RY*(32)Br7 s(0.01%)p32.28(0.43%)d99.99(99.55%) 0.000000199 - 6.198536558
218 RY*(33)Br7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000001296 - 1.843520040
219 RY*(34)Br7 s(5.30%)p0.22(1.15%)d17.64(93.55%) 0.000001099 - 2.099124174
220 RY*(35)Br7 s(0.55%)p4.03(2.23%)d99.99(97.22%) 0.000000904 - 5.959504200
221 RY*(1)H8 s(99.00%)p0.01(1.00%) 0.000819909 - 1.115292062
222 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000221253 - 1.901433798
223 RY*(3)H8 s(89.56%)p0.12(10.44%) 0.000189499 - 2.161894129
224 RY*(4)H8 s(0.47%)p99.99(99.53%) 0.000070086 - 2.534332591
225 RY*(5)H8 s(11.01%)p8.08(88.99%) 0.000033007 - 2.606662938
226 RY*(1)H9 s(99.03%)p0.01(0.97%) 0.000557876 - 1.056206147
227 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000200999 - 1.902298567
228 RY*(3)H9 s(92.74%)p0.08(7.26%) 0.000166031 - 2.152299687
229 RY*(4)H9 s(1.16%)p85.39(98.84%) 0.000059486 - 2.531743743
230 RY*(5)H9 s(7.11%)p13.06(92.89%) 0.000037994 - 2.660715194
231 RY*(1)H10 s(97.66%)p0.02(2.34%) 0.000474103 - 1.155574243
232 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000207963 - 1.908179697
233 RY*(3)H10 s(93.31%)p0.07(6.69%) 0.000166661 - 2.146418538
234 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000054008 - 2.540041086
235 RY*(5)H10 s(9.08%)p10.02(90.92%) 0.000033461 - 2.603978545
236 RY*(1)H11 s(99.03%)p0.01(0.97%) 0.000557876 - 1.056206147
237 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000200999 - 1.902298567
238 RY*(3)H11 s(92.74%)p0.08(7.26%) 0.000166031 - 2.152299687
239 RY*(4)H11 s(1.16%)p85.39(98.84%) 0.000059486 - 2.531743743
240 RY*(5)H11 s(7.11%)p13.06(92.89%) 0.000037994 - 2.660715194
241 RY*(1)H12 s(99.00%)p0.01(1.00%) 0.000819909 - 1.115292062
242 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000221253 - 1.901433798
243 RY*(3)H12 s(89.56%)p0.12(10.44%) 0.000189499 - 2.161894128
244 RY*(4)H12 s(0.47%)p99.99(99.53%) 0.000070086 - 2.534332591
245 RY*(5)H12 s(11.01%)p8.08(88.99%) 0.000033007 - 2.606662938

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 436, 437 1.969318494 - -0.710270206
2 BD(1)C1-C6 438, 439 1.979648806 - -0.738673948
3 BD(2)C1-C6 440, 441 1.681596114 - -0.278673338
4 BD(1)C1-H12 442, 443 1.977619267 - -0.530254902
5 BD(1)C2-C3 444, 445 1.979201631 - -0.711244744
6 BD(2)C2-C3 446, 447 1.659651941 - -0.263377872
7 BD(1)C2-H11 448, 449 1.978424274 - -0.527844154
8 BD(1)C3-C4 450, 451 1.979201631 - -0.711244744
9 BD(1)C3-H10 452, 453 1.979262144 - -0.527088867
10 BD(1)C4-C5 454, 455 1.969318493 - -0.710270205
11 BD(2)C4-C5 456, 457 1.662106847 - -0.264774249
12 BD(1)C4-H9 458, 459 1.978424274 - -0.527844154
13 BD(1)C5-C6 460, 461 1.979648806 - -0.738673948
14 BD(1)C5-H8 462, 463 1.977619267 - -0.530254902
15 BD(1)C6-Br7 464, 465 1.984076723 - -0.648537371
16 CR(1)C1 466 1.998935590 - -10.040835433
17 CR(1)C2 467 1.999146313 - -10.045202516
18 CR(1)C3 468 1.999148558 - -10.041678937
19 CR(1)C4 469 1.999146313 - -10.045202516
20 CR(1)C5 470 1.998935590 - -10.040835433
21 CR(1)C6 471 1.998584594 - -10.106005988
22 CR(1)Br7 472 1.999999997 - -481.314027950
23 CR(2)Br7 473 1.999999894 - -60.724266382
24 CR(3)Br7 474 1.999767803 - -11.551505174
25 CR(4)Br7 475 1.999999962 - -56.044906213
26 CR(5)Br7 476 1.999991127 - -6.748736065
27 CR(6)Br7 477 1.999999873 - -56.044815634
28 CR(7)Br7 478 1.999986906 - -6.748496490
29 CR(8)Br7 479 1.999999767 - -56.048636346
30 CR(9)Br7 480 1.999854329 - -6.757770390
31 CR(10)Br7 481 1.999990763 - -2.620197795
32 CR(11)Br7 482 1.999943798 - -2.630198657
33 CR(12)Br7 483 1.999920740 - -2.629987225
34 CR(13)Br7 484 1.999977049 - -2.620198078
35 CR(14)Br7 485 1.999666528 - -2.633213060
36 LP(1)Br7 486 1.993463088 - -0.991998810
37 LP(2)Br7 487 1.976511264 - -0.299328956
38 LP(3)Br7 488 1.938643592 - -0.298190861
39 RY*(1)C1 489 0.006565347 - 1.141325543
40 RY*(2)C1 490 0.002869354 - 1.015730919
41 RY*(3)C1 491 0.001191674 - 0.671191675
42 RY*(4)C1 492 0.000936542 - 1.263286249
43 RY*(5)C1 493 0.000647209 - 1.700502224
44 RY*(6)C1 494 0.000362744 - 2.225867882
45 RY*(7)C1 495 0.000308873 - 1.951825271
46 RY*(8)C1 496 0.000154284 - 1.411634646
47 RY*(9)C1 497 0.000107392 - 2.310492958
48 RY*(10)C1 498 0.000069939 - 1.887964564
49 RY*(11)C1 499 0.000057365 - 2.523405670
50 RY*(12)C1 500 0.000016054 - 2.602154188
51 RY*(13)C1 501 0.000018264 - 2.141629991
52 RY*(14)C1 502 0.000000179 - 2.587278462
53 RY*(15)C1 503 0.000000049 - 2.819836280
54 RY*(16)C1 504 0.000000058 - 2.075369128
55 RY*(17)C1 505 0.000000481 - 20.068079664
56 RY*(18)C1 506 0.000001024 - 0.460778326
57 RY*(19)C1 507 0.000001945 - 3.059022954
58 RY*(20)C1 508 0.000002527 - 3.290518894
59 RY*(21)C1 509 0.000008685 - 1.063236296
60 RY*(22)C1 510 0.000000827 - 3.346157083
61 RY*(1)C2 511 0.006576632 - 1.234883529
62 RY*(2)C2 512 0.002231912 - 1.411637585
63 RY*(3)C2 513 0.000782108 - 0.586958131
64 RY*(4)C2 514 0.000738826 - 1.608219308
65 RY*(5)C2 515 0.000663612 - 1.581428866
66 RY*(6)C2 516 0.000386623 - 2.664412678
67 RY*(7)C2 517 0.000221145 - 1.648531471
68 RY*(8)C2 518 0.000123219 - 1.620635226
69 RY*(9)C2 519 0.000065905 - 2.690983247
70 RY*(10)C2 520 0.000041406 - 3.268931542
71 RY*(11)C2 521 0.000050101 - 2.087959647
72 RY*(12)C2 522 0.000008068 - 2.301209295
73 RY*(13)C2 523 0.000010585 - 3.391892661
74 RY*(14)C2 524 0.000003938 - 2.654793756
75 RY*(15)C2 525 0.000003296 - 0.414592991
76 RY*(16)C2 526 0.000004930 - 2.111679656
77 RY*(17)C2 527 0.000011828 - 1.039715480
78 RY*(18)C2 528 0.000000036 - 2.804042377
79 RY*(19)C2 529 0.000002033 - 19.287255843
80 RY*(20)C2 530 0.000003794 - 3.402401734
81 RY*(21)C2 531 0.000002254 - 1.563542068
82 RY*(22)C2 532 0.000002207 - 2.177686867
83 RY*(1)C3 533 0.006141487 - 1.277354704
84 RY*(2)C3 534 0.002262854 - 1.415387509
85 RY*(3)C3 535 0.000928386 - 0.439589317
86 RY*(4)C3 536 0.000715255 - 1.323954808
87 RY*(5)C3 537 0.000696169 - 1.977574880
88 RY*(6)C3 538 0.000347293 - 3.078902675
89 RY*(7)C3 539 0.000241276 - 1.866759548
90 RY*(8)C3 540 0.000126683 - 1.347589951
91 RY*(9)C3 541 0.000079153 - 2.282306261
92 RY*(10)C3 542 0.000059515 - 1.659776676
93 RY*(11)C3 543 0.000015071 - 3.097928221
94 RY*(12)C3 544 0.000002078 - 3.075331281
95 RY*(13)C3 545 0.000001241 - 20.332293305
96 RY*(14)C3 546 0.000010290 - 1.060189383
97 RY*(15)C3 547 0.000000388 - 1.266592901
98 RY*(16)C3 548 0.000000095 - 2.970469130
99 RY*(17)C3 549 0.000000085 - 2.773406241
100 RY*(18)C3 550 0.000002373 - 2.015933585
101 RY*(19)C3 551 0.000000121 - 0.365631920
102 RY*(20)C3 552 0.000005902 - 3.399344675
103 RY*(21)C3 553 0.000000030 - 1.379758273
104 RY*(22)C3 554 0.000001221 - 3.267034563
105 RY*(1)C4 555 0.006576632 - 1.234883529
106 RY*(2)C4 556 0.002231912 - 1.411637585
107 RY*(3)C4 557 0.000742894 - 0.480531914
108 RY*(4)C4 558 0.000738826 - 1.608219299
109 RY*(5)C4 559 0.000663612 - 1.581428872
110 RY*(6)C4 560 0.000404982 - 2.772104894
111 RY*(7)C4 561 0.000221145 - 1.648531457
112 RY*(8)C4 562 0.000123219 - 1.620635226
113 RY*(9)C4 563 0.000065905 - 2.690983152
114 RY*(10)C4 564 0.000041406 - 3.268930953
115 RY*(11)C4 565 0.000050101 - 2.087960430
116 RY*(12)C4 566 0.000008068 - 2.301209243
117 RY*(13)C4 567 0.000010585 - 3.391892704
118 RY*(14)C4 568 0.000004224 - 2.621036172
119 RY*(15)C4 569 0.000003715 - 0.414747838
120 RY*(16)C4 570 0.000004327 - 2.119121015
121 RY*(17)C4 571 0.000011759 - 1.062663321
122 RY*(18)C4 572 0.000000036 - 2.806203124
123 RY*(19)C4 573 0.000002033 - 19.287255997
124 RY*(20)C4 574 0.000003794 - 3.402401688
125 RY*(21)C4 575 0.000002254 - 1.563542021
126 RY*(22)C4 576 0.000002207 - 2.177686734
127 RY*(1)C5 577 0.006565347 - 1.141325543
128 RY*(2)C5 578 0.002869354 - 1.015730919
129 RY*(3)C5 579 0.001051635 - 0.574861052
130 RY*(4)C5 580 0.000936542 - 1.263286267
131 RY*(5)C5 581 0.000647209 - 1.700502223
132 RY*(6)C5 582 0.000381002 - 2.422972543
133 RY*(7)C5 583 0.000308873 - 1.951825475
134 RY*(8)C5 584 0.000158147 - 1.312476374
135 RY*(9)C5 585 0.000107392 - 2.310492890
136 RY*(10)C5 586 0.000069939 - 1.887964718
137 RY*(11)C5 587 0.000057365 - 2.523405470
138 RY*(12)C5 588 0.000026408 - 1.131611900
139 RY*(13)C5 589 0.000002625 - 3.016978481
140 RY*(14)C5 590 0.000000179 - 2.584768244
141 RY*(15)C5 591 0.000000049 - 2.819827186
142 RY*(16)C5 592 0.000000063 - 2.085709555
143 RY*(17)C5 593 0.000000766 - 20.604284095
144 RY*(18)C5 594 0.000004359 - 2.902676470
145 RY*(19)C5 595 0.000001019 - 0.452722109
146 RY*(20)C5 596 0.000004537 - 3.267406766
147 RY*(21)C5 597 0.000005812 - 1.120761068
148 RY*(22)C5 598 0.000004275 - 3.527080184
149 RY*(1)C6 599 0.007239069 - 0.995834294
150 RY*(2)C6 600 0.006115700 - 0.689960126
151 RY*(3)C6 601 0.002571818 - 0.771369773
152 RY*(4)C6 602 0.000769429 - 1.058869579
153 RY*(5)C6 603 0.000689253 - 1.753111596
154 RY*(6)C6 604 0.000496273 - 2.614584817
155 RY*(7)C6 605 0.000424499 - 2.172699708
156 RY*(8)C6 606 0.000355178 - 2.221354213
157 RY*(9)C6 607 0.000146938 - 1.478930386
158 RY*(10)C6 608 0.000108857 - 3.461825263
159 RY*(11)C6 609 0.000095465 - 0.841354115
160 RY*(12)C6 610 0.000038237 - 3.164924827
161 RY*(13)C6 611 0.000047655 - 0.904741841
162 RY*(14)C6 612 0.000044891 - 3.729205276
163 RY*(15)C6 613 0.000003839 - 0.804551469
164 RY*(16)C6 614 0.000000718 - 2.722601356
165 RY*(17)C6 615 0.000008004 - 2.582091694
166 RY*(18)C6 616 0.000006085 - 2.265027402
167 RY*(19)C6 617 0.000000709 - 20.431586274
168 RY*(20)C6 618 0.000005128 - 2.989759105
169 RY*(21)C6 619 0.000000198 - 1.826435549
170 RY*(22)C6 620 0.000000106 - 2.741758721
171 RY*(1)Br7 621 0.003106954 - 0.598039065
172 RY*(2)Br7 622 0.001333581 - 0.638133704
173 RY*(3)Br7 623 0.000726761 - 0.555769129
174 RY*(4)Br7 624 0.000232126 - 0.705911116
175 RY*(5)Br7 625 0.000121537 - 0.408788488
176 RY*(6)Br7 626 0.000120100 - 0.544908910
177 RY*(7)Br7 627 0.000052643 - 1.059408382
178 RY*(8)Br7 628 0.000021977 - 1.569630457
179 RY*(9)Br7 629 0.000010168 - 2.719244258
180 RY*(10)Br7 630 0.000000001 - 285.078752439
181 RY*(11)Br7 631 0.000001120 - 14.861219505
182 RY*(12)Br7 632 0.000000022 - 104.736532857
183 RY*(13)Br7 633 0.000003015 - 2.078509466
184 RY*(14)Br7 634 0.000000185 - 12.037340451
185 RY*(15)Br7 635 0.000000001 - 285.077062268
186 RY*(16)Br7 636 0.000000000 - 954.925174272
187 RY*(17)Br7 637 0.000002569 - 0.501121312
188 RY*(18)Br7 638 0.000000058 - 12.054592468
189 RY*(19)Br7 639 0.000000718 - 11.861186274
190 RY*(20)Br7 640 0.000000004 - 285.070134594
191 RY*(21)Br7 641 0.000007092 - 0.603782010
192 RY*(22)Br7 642 0.000000023 - 1.812318788
193 RY*(23)Br7 643 0.000000100 - 6.162248490
194 RY*(24)Br7 644 0.000007585 - 0.442241707
195 RY*(25)Br7 645 0.000001526 - 1.732501841
196 RY*(26)Br7 646 0.000000341 - 6.228337189
197 RY*(27)Br7 647 0.000009328 - 0.794692046
198 RY*(28)Br7 648 0.000008012 - 1.742451169
199 RY*(29)Br7 649 0.000000730 - 6.334299910
200 RY*(30)Br7 650 0.000003145 - 0.808521631
201 RY*(31)Br7 651 0.000000403 - 1.693502598
202 RY*(32)Br7 652 0.000000199 - 6.198536558
203 RY*(33)Br7 653 0.000001296 - 1.843520040
204 RY*(34)Br7 654 0.000001099 - 2.099124174
205 RY*(35)Br7 655 0.000000904 - 5.959504200
206 RY*(1)H8 656 0.000819909 - 1.115292062
207 RY*(2)H8 657 0.000221253 - 1.901433798
208 RY*(3)H8 658 0.000189499 - 2.161894129
209 RY*(4)H8 659 0.000070086 - 2.534332591
210 RY*(5)H8 660 0.000033007 - 2.606662938
211 RY*(1)H9 661 0.000557876 - 1.056206147
212 RY*(2)H9 662 0.000200999 - 1.902298567
213 RY*(3)H9 663 0.000166031 - 2.152299687
214 RY*(4)H9 664 0.000059486 - 2.531743743
215 RY*(5)H9 665 0.000037994 - 2.660715194
216 RY*(1)H10 666 0.000474103 - 1.155574243
217 RY*(2)H10 667 0.000207963 - 1.908179697
218 RY*(3)H10 668 0.000166661 - 2.146418538
219 RY*(4)H10 669 0.000054008 - 2.540041086
220 RY*(5)H10 670 0.000033461 - 2.603978545
221 RY*(1)H11 671 0.000557876 - 1.056206147
222 RY*(2)H11 672 0.000200999 - 1.902298567
223 RY*(3)H11 673 0.000166031 - 2.152299687
224 RY*(4)H11 674 0.000059486 - 2.531743743
225 RY*(5)H11 675 0.000037994 - 2.660715194
226 RY*(1)H12 676 0.000819909 - 1.115292062
227 RY*(2)H12 677 0.000221253 - 1.901433798
228 RY*(3)H12 678 0.000189499 - 2.161894128
229 RY*(4)H12 679 0.000070086 - 2.534332591
230 RY*(5)H12 680 0.000033007 - 2.606662938
231 BD*(1)C1-C2 0.017928261 - 0.555567264
232 BD*(1)C1-C6 0.026334874 - 0.553394942
233 BD*(2)C1-C6 0.386098848 - 0.005034641
234 BD*(1)C1-H12 0.014534949 - 0.419826418
235 BD*(1)C2-C3 0.015847914 - 0.560160837
236 BD*(2)C2-C3 0.331388236 - 0.018238731
237 BD*(1)C2-H11 0.013460563 - 0.422918745
238 BD*(1)C3-C4 0.015847914 - 0.560160837
239 BD*(1)C3-H10 0.013774319 - 0.425557819
240 BD*(1)C4-C5 0.017928261 - 0.555567264
241 BD*(2)C4-C5 0.326178179 - 0.016672096
242 BD*(1)C4-H9 0.013460563 - 0.422918745
243 BD*(1)C5-C6 0.026334874 - 0.553394942
244 BD*(1)C5-H8 0.014534949 - 0.419826418
245 BD*(1)C6-Br7 0.037014523 - 0.078557901

Quote

MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.)