WebMO Job Summary

273852: C6H13Br 3-bromo-3-methylpentane Cs, 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)
Method B3LYP
Stoichiometry C6H13Br
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2810.70033367 Hartree
Dipole Moment 2.5442 Debye
Server class (274796)
CPU time 288.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.7227559 0.05746495130
b 1.5615478 0.05208762790
c 1.0196663 0.03401240668

Partial Charges

Atom Symbol Charge
1 C -0.545352  
2 C -0.129982  
3 C 0.400054  
4 C -0.129982  
5 C -0.545352  
6 H 0.120262  
7 H 0.143665  
8 H 0.113978  
9 H 0.113679  
10 H 0.114866  
11 C -0.539155  
12 H 0.136035  
13 H 0.136035  
14 H 0.131687  
15 Br -0.126889  
16 H 0.113679  
17 H 0.114866  
18 H 0.120262  
19 H 0.113978  
20 H 0.143665  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.79114
2 - 2 - -62.44566
3 - 2 - -56.26521
4 - 2 - -56.26167
5 - 2 - -56.26165
6 - 2 - -10.24304
7 - 2 - -10.18141
8 - 2 - -10.18139
9 - 2 - -10.17356
10 - 2 - -10.16258
11 - 2 - -10.16257
12 - 2 - -8.66396
13 - 2 - -6.49414
14 - 2 - -6.48288
15 - 2 - -6.48284
16 - 2 - -2.60453
17 - 2 - -2.6014
18 - 2 - -2.60136
19 - 2 - -2.5924
20 - 2 - -2.59239
21 - 2 - -0.85226
22 - 2 - -0.76643
23 - 2 - -0.7471
24 - 2 - -0.7237
25 - 2 - -0.6728
26 - 2 - -0.61406
27 - 2 - -0.54471
28 - 2 - -0.48217
29 - 2 - -0.4788
30 - 2 - -0.4496
31 - 2 - -0.43681
32 - 2 - -0.41326
33 - 2 - -0.40931
34 - 2 - -0.39074
35 - 2 - -0.38039
36 - 2 - -0.36561
37 - 2 - -0.3494
38 - 2 - -0.34201
39 - 2 - -0.33972
40 - 2 - -0.32397
41 - 2 - -0.27176
42 - 2 - -0.27157
43 - 0 - -0.02506
44 - 0 - -0.00167
45 - 0 - 0.01587
46 - 0 - 0.01798
47 - 0 - 0.02508
48 - 0 - 0.03948
49 - 0 - 0.04112
50 - 0 - 0.05163
51 - 0 - 0.05172
52 - 0 - 0.05505
53 - 0 - 0.07024
54 - 0 - 0.07923
55 - 0 - 0.08354
56 - 0 - 0.08681
57 - 0 - 0.08941
58 - 0 - 0.08952
59 - 0 - 0.09487
60 - 0 - 0.09769
61 - 0 - 0.11561
62 - 0 - 0.11568
63 - 0 - 0.12907
64 - 0 - 0.13168
65 - 0 - 0.14438
66 - 0 - 0.14833
67 - 0 - 0.16305
68 - 0 - 0.17129
69 - 0 - 0.17223
70 - 0 - 0.18874
71 - 0 - 0.19087
72 - 0 - 0.19595
73 - 0 - 0.19874
74 - 0 - 0.20637
75 - 0 - 0.2118
76 - 0 - 0.21743
77 - 0 - 0.22219
78 - 0 - 0.22514
79 - 0 - 0.22771
80 - 0 - 0.24705
81 - 0 - 0.25042
82 - 0 - 0.25495
83 - 0 - 0.25783
84 - 0 - 0.26519
85 - 0 - 0.27174
86 - 0 - 0.28176
87 - 0 - 0.29345
88 - 0 - 0.31341
89 - 0 - 0.32628
90 - 0 - 0.35318
91 - 0 - 0.35366
92 - 0 - 0.3898
93 - 0 - 0.39304
94 - 0 - 0.39564
95 - 0 - 0.40265
96 - 0 - 0.40374
97 - 0 - 0.42622
98 - 0 - 0.43089
99 - 0 - 0.44109
100 - 0 - 0.44664
101 - 0 - 0.48532
102 - 0 - 0.49996
103 - 0 - 0.50128
104 - 0 - 0.50397
105 - 0 - 0.51702
106 - 0 - 0.51844
107 - 0 - 0.52692
108 - 0 - 0.55602
109 - 0 - 0.56398
110 - 0 - 0.57187
111 - 0 - 0.58358
112 - 0 - 0.59149
113 - 0 - 0.60069
114 - 0 - 0.60453
115 - 0 - 0.61293
116 - 0 - 0.63088
117 - 0 - 0.64086
118 - 0 - 0.64218
119 - 0 - 0.6485
120 - 0 - 0.65551
121 - 0 - 0.65856
122 - 0 - 0.69884
123 - 0 - 0.6998
124 - 0 - 0.71664
125 - 0 - 0.73523
126 - 0 - 0.7442
127 - 0 - 0.74896
128 - 0 - 0.75536
129 - 0 - 0.77128
130 - 0 - 0.7963
131 - 0 - 0.82952
132 - 0 - 0.84533
133 - 0 - 0.86939
134 - 0 - 0.87552
135 - 0 - 0.87859
136 - 0 - 0.91979
137 - 0 - 0.92409
138 - 0 - 0.97527
139 - 0 - 0.98736
140 - 0 - 1.00128
141 - 0 - 1.02749
142 - 0 - 1.04522
143 - 0 - 1.06257
144 - 0 - 1.06365
145 - 0 - 1.0942
146 - 0 - 1.11934
147 - 0 - 1.12178
148 - 0 - 1.14922
149 - 0 - 1.15373
150 - 0 - 1.19362
151 - 0 - 1.20732
152 - 0 - 1.21151
153 - 0 - 1.23178
154 - 0 - 1.281
155 - 0 - 1.2885
156 - 0 - 1.2956
157 - 0 - 1.30944
158 - 0 - 1.32083
159 - 0 - 1.36387
160 - 0 - 1.38898
161 - 0 - 1.39832
162 - 0 - 1.44314
163 - 0 - 1.46561
164 - 0 - 1.47907
165 - 0 - 1.49224
166 - 0 - 1.5071
167 - 0 - 1.50913
168 - 0 - 1.52718
169 - 0 - 1.69346
170 - 0 - 1.69385
171 - 0 - 1.73119
172 - 0 - 1.75006
173 - 0 - 1.79985
174 - 0 - 1.80552
175 - 0 - 1.81508
176 - 0 - 1.85633
177 - 0 - 1.86455
178 - 0 - 1.91533
179 - 0 - 1.93531
180 - 0 - 1.93818
181 - 0 - 1.94642
182 - 0 - 1.98565
183 - 0 - 2.00454
184 - 0 - 2.03536
185 - 0 - 2.05336
186 - 0 - 2.08401
187 - 0 - 2.11214
188 - 0 - 2.11871
189 - 0 - 2.15166
190 - 0 - 2.15932
191 - 0 - 2.18465
192 - 0 - 2.20644
193 - 0 - 2.21346
194 - 0 - 2.23341
195 - 0 - 2.25508
196 - 0 - 2.2774
197 - 0 - 2.28032
198 - 0 - 2.29995
199 - 0 - 2.33073
200 - 0 - 2.3348
201 - 0 - 2.3415
202 - 0 - 2.34403
203 - 0 - 2.36704
204 - 0 - 2.37857
205 - 0 - 2.38992
206 - 0 - 2.41098
207 - 0 - 2.41692
208 - 0 - 2.45712
209 - 0 - 2.47666
210 - 0 - 2.49405
211 - 0 - 2.50902
212 - 0 - 2.51304
213 - 0 - 2.63302
214 - 0 - 2.66755
215 - 0 - 2.69148
216 - 0 - 2.70433
217 - 0 - 2.7355
218 - 0 - 2.7457
219 - 0 - 2.76177
220 - 0 - 2.80832
221 - 0 - 2.85124
222 - 0 - 2.86298
223 - 0 - 2.87745
224 - 0 - 2.89511
225 - 0 - 2.91588
226 - 0 - 3.00685
227 - 0 - 3.01051
228 - 0 - 3.12151
229 - 0 - 3.15833
230 - 0 - 3.1959
231 - 0 - 3.23731
232 - 0 - 3.24459
233 - 0 - 3.25839
234 - 0 - 3.2605
235 - 0 - 3.30736
236 - 0 - 3.30782
237 - 0 - 3.3479
238 - 0 - 3.35763
239 - 0 - 3.37256
240 - 0 - 3.40936
241 - 0 - 3.43489
242 - 0 - 3.45002
243 - 0 - 3.4729
244 - 0 - 3.49138
245 - 0 - 3.54464
246 - 0 - 3.5864
247 - 0 - 3.58968
248 - 0 - 3.59088
249 - 0 - 3.61758
250 - 0 - 3.62288
251 - 0 - 3.63193
252 - 0 - 3.64363
253 - 0 - 3.65648
254 - 0 - 3.66902
255 - 0 - 3.72825
256 - 0 - 3.76497
257 - 0 - 3.80135
258 - 0 - 3.82435
259 - 0 - 3.9099
260 - 0 - 4.02676
261 - 0 - 4.07747
262 - 0 - 4.19476
263 - 0 - 4.21568
264 - 0 - 4.23987
265 - 0 - 4.24311
266 - 0 - 4.25073
267 - 0 - 4.25161
268 - 0 - 4.27898
269 - 0 - 4.34832
270 - 0 - 4.41489
271 - 0 - 4.45032
272 - 0 - 4.5524
273 - 0 - 4.57145
274 - 0 - 6.28156
275 - 0 - 6.28342
276 - 0 - 6.38749
277 - 0 - 6.39594
278 - 0 - 6.43545
279 - 0 - 6.98018
280 - 0 - 7.65638
281 - 0 - 7.67918
282 - 0 - 7.85255
283 - 0 - 23.71753
284 - 0 - 23.89347
285 - 0 - 23.93458
286 - 0 - 24.00028
287 - 0 - 24.01888
288 - 0 - 24.09934
289 - 0 - 48.16667
290 - 0 - 289.86401
291 - 0 - 289.88485
292 - 0 - 290.084851021
293 - 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 -0.57830  
2 C -0.40986  
3 C -0.02843  
4 C -0.40986  
5 C -0.57830  
6 H 0.20402  
7 H 0.21278  
8 H 0.19352  
9 H 0.20267  
10 H 0.20960  
11 C -0.60674  
12 H 0.21713  
13 H 0.21713  
14 H 0.20665  
15 Br -0.07456  
16 H 0.20267  
17 H 0.20960  
18 H 0.20402  
19 H 0.19352  
20 H 0.21278  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999362450 - -10.020808877
2 C1 Val(2S) 1.082015929 - -0.248333709
3 C1 Ryd(3S) 0.000794367 - 0.722351438
4 C1 Ryd(4S) 0.000226043 - 0.800811141
5 C1 Ryd(5S) 0.000000421 - 23.302924864
6 C1 Val(2p) 1.210545342 - -0.091450508
7 C1 Ryd(4p) 0.000820515 - 0.541526150
8 C1 Ryd(3p) 0.000076921 - 0.256188713
9 C1 Ryd(5p) 0.000018851 - 3.184031949
10 C1 Val(2p) 1.181039451 - -0.090536673
11 C1 Ryd(4p) 0.002115148 - 0.565332883
12 C1 Ryd(3p) 0.000122049 - 0.261168655
13 C1 Ryd(5p) 0.000054964 - 3.243525230
14 C1 Val(2p) 1.093887548 - -0.087470629
15 C1 Ryd(4p) 0.002010719 - 0.568656856
16 C1 Ryd(3p) 0.000335093 - 0.222043520
17 C1 Ryd(5p) 0.000090465 - 3.181948004
18 C1 Ryd(3d) 0.001603748 - 1.944515095
19 C1 Ryd(4d) 0.000033648 - 2.975464193
20 C1 Ryd(3d) 0.000086126 - 1.704312219
21 C1 Ryd(4d) 0.000094758 - 2.640781749
22 C1 Ryd(3d) 0.001184985 - 1.969578787
23 C1 Ryd(4d) 0.000064551 - 3.011485454
24 C1 Ryd(3d) 0.000632080 - 1.747228026
25 C1 Ryd(4d) 0.000028387 - 2.706240780
26 C1 Ryd(3d) 0.001008210 - 1.933695456
27 C1 Ryd(4d) 0.000045943 - 2.969141557
28 C2 Cor(1S) 1.999107894 - -10.032810344
29 C2 Val(2S) 1.014978787 - -0.236942395
30 C2 Ryd(4S) 0.001886955 - 0.978606095
31 C2 Ryd(3S) 0.000416913 - 0.877784919
32 C2 Ryd(5S) 0.000001952 - 23.157656579
33 C2 Val(2p) 1.202995101 - -0.097599614
34 C2 Ryd(4p) 0.005286377 - 0.662501758
35 C2 Ryd(3p) 0.000284117 - 0.263990099
36 C2 Ryd(5p) 0.000057666 - 3.358802149
37 C2 Val(2p) 1.125445323 - -0.104045459
38 C2 Ryd(4p) 0.002590769 - 0.528810633
39 C2 Ryd(3p) 0.000333768 - 0.315829485
40 C2 Ryd(5p) 0.000110938 - 3.296590488
41 C2 Val(2p) 1.046175218 - -0.097359803
42 C2 Ryd(4p) 0.002662836 - 0.661229574
43 C2 Ryd(3p) 0.000725840 - 0.448840822
44 C2 Ryd(5p) 0.000168571 - 3.311910296
45 C2 Ryd(3d) 0.001826787 - 1.597198702
46 C2 Ryd(4d) 0.000085414 - 3.408757681
47 C2 Ryd(3d) 0.000283427 - 1.414967785
48 C2 Ryd(4d) 0.000244108 - 3.015913597
49 C2 Ryd(3d) 0.001579440 - 1.693736759
50 C2 Ryd(4d) 0.000147104 - 3.436394548
51 C2 Ryd(3d) 0.000764009 - 1.455382345
52 C2 Ryd(4d) 0.000140346 - 3.082354675
53 C2 Ryd(3d) 0.001265492 - 1.646721983
54 C2 Ryd(4d) 0.000299254 - 3.479311300
55 C3 Cor(1S) 1.999024553 - -10.113640185
56 C3 Val(2S) 0.991787695 - -0.283881993
57 C3 Ryd(4S) 0.002703560 - 1.134562483
58 C3 Ryd(3S) 0.000438241 - 1.031312676
59 C3 Ryd(5S) 0.000003143 - 23.312128617
60 C3 Val(2p) 0.942686358 - -0.167016564
61 C3 Ryd(4p) 0.004990681 - 0.697646408
62 C3 Ryd(3p) 0.000846639 - 0.554022335
63 C3 Ryd(5p) 0.000079124 - 2.959773389
64 C3 Val(2p) 1.012768453 - -0.134054373
65 C3 Ryd(4p) 0.007347415 - 0.652517691
66 C3 Ryd(3p) 0.000576756 - 0.577143309
67 C3 Ryd(5p) 0.000061601 - 3.075001332
68 C3 Val(2p) 1.050888466 - -0.118576651
69 C3 Ryd(4p) 0.006315624 - 0.659873198
70 C3 Ryd(3p) 0.000384631 - 0.599424028
71 C3 Ryd(5p) 0.000069209 - 3.107726146
72 C3 Ryd(3d) 0.001853048 - 1.451280249
73 C3 Ryd(4d) 0.000172609 - 3.514463247
74 C3 Ryd(3d) 0.000489600 - 1.334015388
75 C3 Ryd(4d) 0.000460802 - 3.295932838
76 C3 Ryd(3d) 0.001271625 - 1.571081383
77 C3 Ryd(4d) 0.000177609 - 3.660236581
78 C3 Ryd(3d) 0.001046822 - 1.355452759
79 C3 Ryd(4d) 0.000354948 - 3.348429090
80 C3 Ryd(3d) 0.001264455 - 1.477667451
81 C3 Ryd(4d) 0.000362739 - 3.583909589
82 C4 Cor(1S) 1.999107894 - -10.032810344
83 C4 Val(2S) 1.014978787 - -0.236942395
84 C4 Ryd(4S) 0.001886955 - 0.978606095
85 C4 Ryd(3S) 0.000416913 - 0.877784912
86 C4 Ryd(5S) 0.000001952 - 23.157656586
87 C4 Val(2p) 1.202995101 - -0.097599614
88 C4 Ryd(4p) 0.005286377 - 0.662501758
89 C4 Ryd(3p) 0.000284117 - 0.263990099
90 C4 Ryd(5p) 0.000057666 - 3.358802149
91 C4 Val(2p) 1.125445323 - -0.104045459
92 C4 Ryd(4p) 0.002590769 - 0.528810633
93 C4 Ryd(3p) 0.000333768 - 0.315829484
94 C4 Ryd(5p) 0.000110938 - 3.296590488
95 C4 Val(2p) 1.046175218 - -0.097359803
96 C4 Ryd(4p) 0.002662836 - 0.661229574
97 C4 Ryd(3p) 0.000725840 - 0.448840822
98 C4 Ryd(5p) 0.000168571 - 3.311910296
99 C4 Ryd(3d) 0.001826787 - 1.597198702
100 C4 Ryd(4d) 0.000085414 - 3.408757681
101 C4 Ryd(3d) 0.000283427 - 1.414967785
102 C4 Ryd(4d) 0.000244108 - 3.015913597
103 C4 Ryd(3d) 0.001579440 - 1.693736759
104 C4 Ryd(4d) 0.000147104 - 3.436394548
105 C4 Ryd(3d) 0.000764009 - 1.455382345
106 C4 Ryd(4d) 0.000140346 - 3.082354675
107 C4 Ryd(3d) 0.001265492 - 1.646721983
108 C4 Ryd(4d) 0.000299254 - 3.479311300
109 C5 Cor(1S) 1.999362450 - -10.020808877
110 C5 Val(2S) 1.082015929 - -0.248333709
111 C5 Ryd(3S) 0.000794367 - 0.722351438
112 C5 Ryd(4S) 0.000226043 - 0.800811143
113 C5 Ryd(5S) 0.000000421 - 23.302924862
114 C5 Val(2p) 1.210545342 - -0.091450508
115 C5 Ryd(4p) 0.000820515 - 0.541526150
116 C5 Ryd(3p) 0.000076921 - 0.256188713
117 C5 Ryd(5p) 0.000018851 - 3.184031949
118 C5 Val(2p) 1.181039451 - -0.090536673
119 C5 Ryd(4p) 0.002115148 - 0.565332883
120 C5 Ryd(3p) 0.000122049 - 0.261168655
121 C5 Ryd(5p) 0.000054964 - 3.243525230
122 C5 Val(2p) 1.093887548 - -0.087470629
123 C5 Ryd(4p) 0.002010719 - 0.568656856
124 C5 Ryd(3p) 0.000335093 - 0.222043521
125 C5 Ryd(5p) 0.000090465 - 3.181948004
126 C5 Ryd(3d) 0.001603748 - 1.944515095
127 C5 Ryd(4d) 0.000033648 - 2.975464193
128 C5 Ryd(3d) 0.000086126 - 1.704312219
129 C5 Ryd(4d) 0.000094758 - 2.640781749
130 C5 Ryd(3d) 0.001184985 - 1.969578787
131 C5 Ryd(4d) 0.000064551 - 3.011485454
132 C5 Ryd(3d) 0.000632080 - 1.747228026
133 C5 Ryd(4d) 0.000028387 - 2.706240780
134 C5 Ryd(3d) 0.001008210 - 1.933695456
135 C5 Ryd(4d) 0.000045943 - 2.969141557
136 H6 Val(1S) 0.794804662 - 0.034747196
137 H6 Ryd(2S) 0.000646259 - 0.682331078
138 H6 Ryd(3S) 0.000088696 - 2.112107457
139 H6 Ryd(2p) 0.000092135 - 1.969056786
140 H6 Ryd(2p) 0.000150198 - 2.401564224
141 H6 Ryd(2p) 0.000200101 - 2.507003504
142 H7 Val(1S) 0.785819512 - 0.046904179
143 H7 Ryd(2S) 0.000786066 - 0.867482227
144 H7 Ryd(3S) 0.000117175 - 1.952831074
145 H7 Ryd(2p) 0.000208395 - 2.508930407
146 H7 Ryd(2p) 0.000159451 - 2.281452101
147 H7 Ryd(2p) 0.000133967 - 2.095777085
148 H8 Val(1S) 0.805150967 - 0.032082365
149 H8 Ryd(2S) 0.000744836 - 0.695496329
150 H8 Ryd(3S) 0.000093105 - 2.148702978
151 H8 Ryd(2p) 0.000211269 - 2.534747654
152 H8 Ryd(2p) 0.000151535 - 2.229424549
153 H8 Ryd(2p) 0.000133053 - 2.098105375
154 H9 Val(1S) 0.795171895 - 0.022975419
155 H9 Ryd(2S) 0.001511490 - 0.873930212
156 H9 Ryd(3S) 0.000120572 - 2.049708221
157 H9 Ryd(2p) 0.000195842 - 2.568303457
158 H9 Ryd(2p) 0.000193354 - 2.404734004
159 H9 Ryd(2p) 0.000138063 - 2.207130640
160 H10 Val(1S) 0.788675562 - 0.038528685
161 H10 Ryd(2S) 0.001105930 - 0.869776858
162 H10 Ryd(3S) 0.000123414 - 2.073793660
163 H10 Ryd(2p) 0.000208362 - 2.550055639
164 H10 Ryd(2p) 0.000163478 - 2.468375613
165 H10 Ryd(2p) 0.000126358 - 2.260697772
166 C11 Cor(1S) 1.999171923 - -10.021247074
167 C11 Val(2S) 1.071616533 - -0.253500805
168 C11 Ryd(4S) 0.000915219 - 1.087434785
169 C11 Ryd(3S) 0.000120663 - 0.569380343
170 C11 Ryd(5S) 0.000001255 - 23.288675557
171 C11 Val(2p) 1.127044665 - -0.108428665
172 C11 Ryd(4p) 0.002337307 - 0.514189889
173 C11 Ryd(3p) 0.000231620 - 0.278282145
174 C11 Ryd(5p) 0.000089172 - 3.184256545
175 C11 Val(2p) 1.165595124 - -0.106792275
176 C11 Ryd(4p) 0.003142455 - 0.570965823
177 C11 Ryd(3p) 0.000369687 - 0.289137468
178 C11 Ryd(5p) 0.000037075 - 3.244925397
179 C11 Val(2p) 1.224977772 - -0.103845084
180 C11 Ryd(4p) 0.003677522 - 0.597033778
181 C11 Ryd(3p) 0.000233823 - 0.332942641
182 C11 Ryd(5p) 0.000014313 - 3.293381178
183 C11 Ryd(3d) 0.002628906 - 1.640469922
184 C11 Ryd(4d) 0.000035571 - 3.323377512
185 C11 Ryd(3d) 0.000156255 - 1.340392893
186 C11 Ryd(4d) 0.000109035 - 3.023428313
187 C11 Ryd(3d) 0.001596922 - 1.607996571
188 C11 Ryd(4d) 0.000120663 - 3.363971648
189 C11 Ryd(3d) 0.000389264 - 1.424856856
190 C11 Ryd(4d) 0.000156198 - 3.120969855
191 C11 Ryd(3d) 0.001910565 - 1.527056928
192 C11 Ryd(4d) 0.000062324 - 3.232745373
193 H12 Val(1S) 0.781793014 - 0.040855776
194 H12 Ryd(2S) 0.000567412 - 0.902402666
195 H12 Ryd(3S) 0.000085734 - 1.971803201
196 H12 Ryd(2p) 0.000087430 - 2.078203600
197 H12 Ryd(2p) 0.000178379 - 2.353935121
198 H12 Ryd(2p) 0.000161651 - 2.551258886
199 H13 Val(1S) 0.781793014 - 0.040855776
200 H13 Ryd(2S) 0.000567412 - 0.902402666
201 H13 Ryd(3S) 0.000085734 - 1.971803201
202 H13 Ryd(2p) 0.000087430 - 2.078203600
203 H13 Ryd(2p) 0.000178379 - 2.353935121
204 H13 Ryd(2p) 0.000161651 - 2.551258886
205 H14 Val(1S) 0.791803948 - 0.021176283
206 H14 Ryd(2S) 0.000994495 - 0.933231221
207 H14 Ryd(3S) 0.000080024 - 1.909129051
208 H14 Ryd(2p) 0.000251740 - 2.696077613
209 H14 Ryd(2p) 0.000110024 - 2.210251046
210 H14 Ryd(2p) 0.000110184 - 1.958928840
211 Br15 Cor(1S) 1.999999997 - -481.353366993
212 Br15 Cor(2S) 1.999999892 - -60.582786277
213 Br15 Cor(3S) 1.999815581 - -11.562061562
214 Br15 Val(4S) 1.894583474 - -1.053745931
215 Br15 Ryd(6S) 0.001292951 - 1.288889636
216 Br15 Ryd(5S) 0.000187346 - 0.433144904
217 Br15 Ryd(7S) 0.000001549 - 14.841772716
218 Br15 Ryd(8S) 0.000000055 - 106.889807447
219 Br15 Ryd(9S) 0.000000000 - 953.788426460
220 Br15 Cor(2p) 1.999999835 - -56.026973753
221 Br15 Cor(3p) 1.999902658 - -6.719243125
222 Br15 Val(4p) 1.409739137 - -0.245206682
223 Br15 Ryd(6p) 0.002061789 - 0.453334288
224 Br15 Ryd(5p) 0.000077454 - 0.237904980
225 Br15 Ryd(7p) 0.000014032 - 2.656355603
226 Br15 Ryd(8p) 0.000000732 - 12.021505707
227 Br15 Ryd(9p) 0.000000004 - 284.999326414
228 Br15 Cor(2p) 1.999999883 - -56.025291405
229 Br15 Cor(3p) 1.999960292 - -6.715063443
230 Br15 Val(4p) 1.785082500 - -0.267108443
231 Br15 Ryd(6p) 0.001397406 - 0.446327681
232 Br15 Ryd(5p) 0.000139508 - 0.258108318
233 Br15 Ryd(7p) 0.000014344 - 2.465218509
234 Br15 Ryd(8p) 0.000001059 - 12.015303821
235 Br15 Ryd(9p) 0.000000002 - 284.989895923
236 Br15 Cor(2p) 1.999999913 - -56.024411636
237 Br15 Cor(3p) 1.999989887 - -6.712938142
238 Br15 Val(4p) 1.975323719 - -0.278913943
239 Br15 Ryd(6p) 0.001076921 - 0.495531336
240 Br15 Ryd(5p) 0.000189607 - 0.334759892
241 Br15 Ryd(7p) 0.000008277 - 2.447707301
242 Br15 Ryd(8p) 0.000000444 - 12.027608647
243 Br15 Ryd(9p) 0.000000001 - 284.988830592
244 Br15 Cor(3d) 1.999847097 - -2.601142285
245 Br15 Ryd(4d) 0.001530362 - 1.056107107
246 Br15 Ryd(5d) 0.000023522 - 2.065447250
247 Br15 Ryd(6d) 0.000000954 - 6.212474795
248 Br15 Cor(3d) 1.999951402 - -2.598972170
249 Br15 Ryd(4d) 0.000379502 - 0.967068929
250 Br15 Ryd(5d) 0.000031819 - 2.026986187
251 Br15 Ryd(6d) 0.000000841 - 6.159434991
252 Br15 Cor(3d) 1.999966298 - -2.594585321
253 Br15 Ryd(4d) 0.000333484 - 0.778088510
254 Br15 Ryd(5d) 0.000023742 - 1.892624684
255 Br15 Ryd(6d) 0.000000469 - 6.165293214
256 Br15 Cor(3d) 1.999912531 - -2.601209012
257 Br15 Ryd(4d) 0.000752519 - 1.014204530
258 Br15 Ryd(5d) 0.000023909 - 2.068702381
259 Br15 Ryd(6d) 0.000000895 - 6.184956497
260 Br15 Cor(3d) 1.999925238 - -2.595256764
261 Br15 Ryd(4d) 0.000883326 - 0.834423797
262 Br15 Ryd(5d) 0.000107847 - 1.891750559
263 Br15 Ryd(6d) 0.000000467 - 6.177640580
264 H16 Val(1S) 0.795171895 - 0.022975419
265 H16 Ryd(2S) 0.001511490 - 0.873930212
266 H16 Ryd(3S) 0.000120572 - 2.049708221
267 H16 Ryd(2p) 0.000195842 - 2.568303457
268 H16 Ryd(2p) 0.000193354 - 2.404734004
269 H16 Ryd(2p) 0.000138063 - 2.207130640
270 H17 Val(1S) 0.788675562 - 0.038528685
271 H17 Ryd(2S) 0.001105930 - 0.869776858
272 H17 Ryd(3S) 0.000123414 - 2.073793660
273 H17 Ryd(2p) 0.000208362 - 2.550055639
274 H17 Ryd(2p) 0.000163478 - 2.468375613
275 H17 Ryd(2p) 0.000126358 - 2.260697772
276 H18 Val(1S) 0.794804662 - 0.034747196
277 H18 Ryd(2S) 0.000646259 - 0.682331078
278 H18 Ryd(3S) 0.000088696 - 2.112107457
279 H18 Ryd(2p) 0.000092135 - 1.969056786
280 H18 Ryd(2p) 0.000150198 - 2.401564224
281 H18 Ryd(2p) 0.000200101 - 2.507003504
282 H19 Val(1S) 0.805150967 - 0.032082365
283 H19 Ryd(2S) 0.000744836 - 0.695496329
284 H19 Ryd(3S) 0.000093105 - 2.148702978
285 H19 Ryd(2p) 0.000211269 - 2.534747654
286 H19 Ryd(2p) 0.000151535 - 2.229424549
287 H19 Ryd(2p) 0.000133053 - 2.098105375
288 H20 Val(1S) 0.785819512 - 0.046904179
289 H20 Ryd(2S) 0.000786066 - 0.867482227
290 H20 Ryd(3S) 0.000117175 - 1.952831074
291 H20 Ryd(2p) 0.000208395 - 2.508930407
292 H20 Ryd(2p) 0.000159451 - 2.281452101
293 H20 Ryd(2p) 0.000133967 - 2.095777085

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.65%)p2.37(70.28%)d0.00(0.08%) 0.973690720 - -0.103280095
2 BD(1)C2(C1) 2s(28.42%)p2.52(71.50%)d0.00(0.08%) 1.023099494 - -0.127788337
3 BD(1)C1(H18) 1s(23.00%)p3.34(76.90%)d0.00(0.09%) 1.196976934 - -0.131397813
4 BD(1)H18(C1) 18s(99.98%)p0.00(0.02%) 0.795005683 - 0.035963704
5 BD(1)C1(H19) 1s(23.45%)p3.26(76.45%)d0.00(0.10%) 1.191471368 - -0.134043444
6 BD(1)H19(C1) 19s(99.97%)p0.00(0.03%) 0.805366086 - 0.033710855
7 BD(1)C1(H20) 1s(23.92%)p3.18(75.99%)d0.00(0.10%) 1.211651468 - -0.135648798
8 BD(1)H20(C1) 20s(99.97%)p0.00(0.03%) 0.786034757 - 0.048838236
9 BD(1)C2(C3) 2s(29.43%)p2.39(70.43%)d0.00(0.15%) 0.987372995 - -0.121779083
10 BD(1)C3(C2) 3s(29.40%)p2.40(70.52%)d0.00(0.07%) 1.022216688 - -0.145466110
11 BD(1)C2(H16) 2s(20.64%)p3.84(79.23%)d0.01(0.13%) 1.184602968 - -0.136594779
12 BD(1)H16(C2) 16s(99.97%)p0.00(0.03%) 0.795380633 - 0.025376578
13 BD(1)C2(H17) 2s(21.55%)p3.64(78.34%)d0.00(0.11%) 1.202770809 - -0.134851370
14 BD(1)H17(C2) 17s(99.98%)p0.00(0.02%) 0.788876136 - 0.040427089
15 BD(1)C3(C4) 3s(29.40%)p2.40(70.52%)d0.00(0.07%) 1.022216688 - -0.145466110
16 BD(1)C4(C3) 4s(29.43%)p2.39(70.43%)d0.00(0.15%) 0.987372995 - -0.121779083
17 BD(1)C3(C11) 3s(29.00%)p2.45(70.94%)d0.00(0.06%) 1.025011087 - -0.156093507
18 BD(1)C11(C3) 11s(30.76%)p2.24(69.06%)d0.01(0.18%) 0.985228575 - -0.123330849
19 BD(1)C3(Br15) 3s(12.42%)p7.04(87.35%)d0.02(0.23%) 0.935496202 - -0.242048631
20 BD(1)Br15(C3) 15s(11.64%)p7.58(88.17%)d0.02(0.20%) 1.120838055 - -0.281347524
21 BD(1)C4(C5) 4s(28.42%)p2.52(71.50%)d0.00(0.08%) 1.023099494 - -0.127788337
22 BD(1)C5(C4) 5s(29.65%)p2.37(70.28%)d0.00(0.08%) 0.973690720 - -0.103280095
23 BD(1)C4(H9) 4s(20.64%)p3.84(79.23%)d0.01(0.13%) 1.184602968 - -0.136594779
24 BD(1)H9(C4) 9s(99.97%)p0.00(0.03%) 0.795380633 - 0.025376578
25 BD(1)C4(H10) 4s(21.55%)p3.64(78.34%)d0.00(0.11%) 1.202770809 - -0.134851370
26 BD(1)H10(C4) 10s(99.98%)p0.00(0.02%) 0.788876136 - 0.040427089
27 BD(1)C5(H6) 5s(23.00%)p3.34(76.90%)d0.00(0.09%) 1.196976934 - -0.131397813
28 BD(1)H6(C5) 6s(99.98%)p0.00(0.02%) 0.795005683 - 0.035963704
29 BD(1)C5(H7) 5s(23.92%)p3.18(75.99%)d0.00(0.10%) 1.211651468 - -0.135648798
30 BD(1)H7(C5) 7s(99.97%)p0.00(0.03%) 0.786034757 - 0.048838236
31 BD(1)C5(H8) 5s(23.45%)p3.26(76.45%)d0.00(0.10%) 1.191471368 - -0.134043444
32 BD(1)H8(C5) 8s(99.97%)p0.00(0.03%) 0.805366086 - 0.033710855
33 BD(1)C11(H12) 11s(23.42%)p3.27(76.47%)d0.00(0.11%) 1.210938436 - -0.143374223
34 BD(1)H12(C11) 12s(99.98%)p0.00(0.02%) 0.781959698 - 0.042271129
35 BD(1)C11(H13) 11s(23.42%)p3.27(76.47%)d0.00(0.11%) 1.210938436 - -0.143374223
36 BD(1)H13(C11) 13s(99.98%)p0.00(0.02%) 0.781959698 - 0.042271129
37 BD(1)C11(H14) 11s(22.36%)p3.47(77.51%)d0.01(0.13%) 1.190534593 - -0.146430619
38 BD(1)H14(C11) 14s(99.98%)p0.00(0.02%) 0.791981497 - 0.023149061
39 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999360122 - -10.020662800
40 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999104948 - -10.032906445
41 CR(1)C3 s(100.00%) 1.999026229 - -10.113345977
42 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999104948 - -10.032906445
43 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999360122 - -10.020662800
44 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999170690 - -10.021450030
45 CR(1)Br15 s(100.00%) 1.999999997 - -481.353365843
46 CR(2)Br15 s(100.00%) 1.999999892 - -60.582775883
47 CR(3)Br15 s(100.00%)p0.00(0.00%) 1.999813704 - -11.562308604
48 CR(4)Br15 s(0.00%)p1.00(100.00%) 1.999999835 - -56.026973769
49 CR(5)Br15 s(0.00%)p1.00(100.00%) 1.999902473 - -6.719148537
50 CR(6)Br15 s(0.00%)p1.00(100.00%) 1.999999883 - -56.025291287
51 CR(7)Br15 s(0.00%)p1.00(100.00%) 1.999960240 - -6.715048633
52 CR(8)Br15 s(0.00%)p1.00(100.00%) 1.999999913 - -56.024411249
53 CR(9)Br15 s(0.00%)p1.00(100.00%) 1.999989881 - -6.712949942
54 CR(10)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999847667 - -2.601142589
55 CR(11)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999951285 - -2.598972352
56 CR(12)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999966247 - -2.594585389
57 CR(13)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999912746 - -2.601209299
58 CR(14)Br15 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999925277 - -2.595256807
59 LP(1)Br15 s(88.29%)p0.13(11.71%)d0.00(0.00%) 1.994757433 - -0.994793376
60 LP(2)Br15 s(0.16%)p99.99(99.83%)d0.03(0.00%) 1.979188775 - -0.280291338
61 LP(3)Br15 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.975749078 - -0.278908567
62 RY*(1)C1 s(3.93%)p23.70(93.05%)d0.77(3.02%) 0.002951423 - 0.732121255
63 RY*(2)C1 s(0.54%)p99.99(82.69%)d31.24(16.77%) 0.000990482 - 0.992830995
64 RY*(3)C1 s(37.02%)p1.44(53.22%)d0.26(9.76%) 0.000493023 - 1.751632954
65 RY*(4)C1 s(34.95%)p1.46(51.14%)d0.40(13.91%) 0.000288326 - 0.928675499
66 RY*(5)C1 s(5.58%)p6.01(33.57%)d10.89(60.84%) 0.000153538 - 0.976031527
67 RY*(6)C1 s(18.13%)p2.68(48.66%)d1.83(33.21%) 0.000121786 - 0.789066661
68 RY*(7)C1 s(2.03%)p12.73(25.79%)d35.62(72.18%) 0.000055826 - 1.270084301
69 RY*(8)C1 s(16.27%)p4.23(68.76%)d0.92(14.97%) 0.000017570 - 0.776905592
70 RY*(9)C1 s(4.21%)p21.84(91.94%)d0.91(3.85%) 0.000008580 - 2.678716518
71 RY*(10)C1 s(2.53%)p6.67(16.87%)d31.89(80.60%) 0.000011247 - 2.494019037
72 RY*(11)C1 s(2.72%)p35.27(96.02%)d0.46(1.26%) 0.000002136 - 3.063385309
73 RY*(12)C1 s(21.50%)p3.61(77.53%)d0.05(0.97%) 0.000002308 - 2.327559637
74 RY*(13)C1 s(2.65%)p5.61(14.84%)d31.17(82.51%) 0.000004433 - 1.841040204
75 RY*(14)C1 s(99.88%)p0.00(0.09%)d0.00(0.03%) 0.000000091 - 23.266858535
76 RY*(15)C1 s(0.66%)p79.62(52.16%)d72.01(47.18%) 0.000007196 - 0.936533638
77 RY*(16)C1 s(0.60%)p37.60(22.53%)d99.99(76.87%) 0.000004014 - 2.683723451
78 RY*(17)C1 s(6.88%)p4.01(27.61%)d9.52(65.51%) 0.000009570 - 1.526626922
79 RY*(18)C1 s(13.57%)p0.49(6.58%)d5.89(79.85%) 0.000006108 - 2.720643987
80 RY*(19)C1 s(7.76%)p1.38(10.72%)d10.51(81.52%) 0.000005097 - 1.554534106
81 RY*(20)C1 s(6.78%)p0.71(4.85%)d13.03(88.37%) 0.000002332 - 2.840701333
82 RY*(21)C1 s(7.54%)p2.71(20.42%)d9.55(72.04%) 0.000004518 - 1.391827700
83 RY*(22)C1 s(4.27%)p0.31(1.34%)d22.11(94.39%) 0.000008493 - 2.895866117
84 RY*(1)C2 s(0.34%)p99.99(96.00%)d10.90(3.66%) 0.005260419 - 0.754214264
85 RY*(2)C2 s(2.31%)p39.34(90.68%)d3.04(7.01%) 0.003636035 - 0.837414702
86 RY*(3)C2 s(51.78%)p0.47(24.19%)d0.46(24.03%) 0.001068346 - 1.410653067
87 RY*(4)C2 s(16.94%)p4.59(77.77%)d0.31(5.29%) 0.000793171 - 1.053140635
88 RY*(5)C2 s(18.68%)p3.12(58.23%)d1.24(23.08%) 0.000663785 - 1.024309740
89 RY*(6)C2 s(1.59%)p13.28(21.10%)d48.66(77.31%) 0.000413436 - 1.582151123
90 RY*(7)C2 s(15.54%)p1.87(29.09%)d3.56(55.37%) 0.000356875 - 1.365242291
91 RY*(8)C2 s(22.07%)p2.26(49.96%)d1.27(27.97%) 0.000279299 - 1.106818004
92 RY*(9)C2 s(5.94%)p4.41(26.16%)d11.44(67.90%) 0.000189752 - 2.003204286
93 RY*(10)C2 s(5.90%)p10.16(59.89%)d5.80(34.21%) 0.000095649 - 1.965884263
94 RY*(11)C2 s(19.87%)p2.02(40.13%)d2.01(40.00%) 0.000063021 - 1.458643414
95 RY*(12)C2 s(2.73%)p17.88(48.79%)d17.77(48.48%) 0.000044044 - 1.308355694
96 RY*(13)C2 s(5.04%)p3.28(16.54%)d15.57(78.42%) 0.000015655 - 2.894320180
97 RY*(14)C2 s(0.58%)p4.42(2.57%)d99.99(96.84%) 0.000001420 - 3.422427341
98 RY*(15)C2 s(99.06%)p0.01(0.80%)d0.00(0.14%) 0.000000218 - 23.115753717
99 RY*(16)C2 s(1.83%)p19.96(36.51%)d33.70(61.66%) 0.000005955 - 1.203503801
100 RY*(17)C2 s(1.53%)p19.01(29.05%)d45.42(69.42%) 0.000009161 - 2.170755296
101 RY*(18)C2 s(13.66%)p6.07(82.93%)d0.25(3.42%) 0.000002410 - 2.261592339
102 RY*(19)C2 s(6.21%)p0.85(5.26%)d14.25(88.53%) 0.000007589 - 1.399576887
103 RY*(20)C2 s(2.72%)p1.80(4.91%)d33.98(92.38%) 0.000001692 - 3.118828762
104 RY*(21)C2 s(0.63%)p99.99(87.58%)d18.60(11.79%) 0.000001367 - 3.333612897
105 RY*(22)C2 s(5.02%)p2.46(12.35%)d16.46(82.63%) 0.000003893 - 3.288051968
106 RY*(1)C3 s(1.58%)p60.13(94.84%)d2.27(3.58%) 0.007581271 - 0.638589821
107 RY*(2)C3 s(0.00%)p1.00(97.21%)d0.03(2.79%) 0.006531815 - 0.642030302
108 RY*(3)C3 s(5.21%)p16.57(86.28%)d1.63(8.51%) 0.004712105 - 0.872664996
109 RY*(4)C3 s(15.40%)p3.50(53.87%)d2.00(30.73%) 0.001344479 - 0.790455633
110 RY*(5)C3 s(15.66%)p1.74(27.29%)d3.64(57.06%) 0.001180279 - 1.930902424
111 RY*(6)C3 s(0.00%)p1.00(4.88%)d19.51(95.12%) 0.000958191 - 1.979211392
112 RY*(7)C3 s(28.19%)p0.25(7.06%)d2.30(64.76%) 0.000465849 - 1.594680756
113 RY*(8)C3 s(0.00%)p1.00(43.74%)d1.29(56.26%) 0.000431499 - 1.924735921
114 RY*(9)C3 s(19.82%)p2.42(48.00%)d1.62(32.17%) 0.000308145 - 1.115517150
115 RY*(10)C3 s(27.80%)p0.62(17.36%)d1.97(54.84%) 0.000256267 - 2.388679740
116 RY*(11)C3 s(0.00%)p1.00(50.95%)d0.96(49.05%) 0.000247301 - 1.969098152
117 RY*(12)C3 s(63.89%)p0.15(9.87%)d0.41(26.24%) 0.000161674 - 1.572669506
118 RY*(13)C3 s(0.00%)p1.00(24.48%)d3.08(75.52%) 0.000076000 - 3.201911910
119 RY*(14)C3 s(0.82%)p44.60(36.71%)d75.88(62.47%) 0.000079432 - 1.137231099
120 RY*(15)C3 s(17.51%)p0.37(6.39%)d4.35(76.10%) 0.000044743 - 1.667506363
121 RY*(16)C3 s(0.00%)p1.00(76.61%)d0.31(23.39%) 0.000030062 - 3.214564521
122 RY*(17)C3 s(0.00%)p1.00(2.22%)d44.03(97.78%) 0.000026428 - 1.291309077
123 RY*(18)C3 s(2.22%)p4.75(10.55%)d39.30(87.23%) 0.000003786 - 3.310908384
124 RY*(19)C3 s(1.34%)p71.79(96.26%)d1.79(2.40%) 0.000005842 - 2.830081752
125 RY*(20)C3 s(0.28%)p99.99(94.50%)d18.67(5.22%) 0.000001842 - 2.820119895
126 RY*(21)C3 s(1.92%)p5.83(11.17%)d45.34(86.92%) 0.000011668 - 3.391401793
127 RY*(22)C3 s(98.16%)p0.00(0.41%)d0.01(1.43%) 0.000000835 - 22.654580171
128 RY*(1)C4 s(0.34%)p99.99(96.00%)d10.90(3.66%) 0.005260419 - 0.754214264
129 RY*(2)C4 s(2.31%)p39.34(90.68%)d3.04(7.01%) 0.003636035 - 0.837414702
130 RY*(3)C4 s(51.78%)p0.47(24.19%)d0.46(24.03%) 0.001068346 - 1.410653067
131 RY*(4)C4 s(16.94%)p4.59(77.77%)d0.31(5.29%) 0.000793171 - 1.053140634
132 RY*(5)C4 s(18.68%)p3.12(58.23%)d1.24(23.08%) 0.000663785 - 1.024309742
133 RY*(6)C4 s(1.59%)p13.28(21.10%)d48.66(77.31%) 0.000413436 - 1.582151123
134 RY*(7)C4 s(15.54%)p1.87(29.09%)d3.56(55.37%) 0.000356875 - 1.365242283
135 RY*(8)C4 s(22.07%)p2.26(49.96%)d1.27(27.97%) 0.000279299 - 1.106817995
136 RY*(9)C4 s(5.94%)p4.41(26.16%)d11.44(67.90%) 0.000189752 - 2.003204286
137 RY*(10)C4 s(5.90%)p10.16(59.89%)d5.80(34.21%) 0.000095649 - 1.965884186
138 RY*(11)C4 s(19.87%)p2.02(40.13%)d2.01(40.00%) 0.000063021 - 1.458643488
139 RY*(12)C4 s(2.73%)p17.88(48.79%)d17.77(48.48%) 0.000044044 - 1.308355680
140 RY*(13)C4 s(5.04%)p3.28(16.54%)d15.57(78.42%) 0.000015655 - 2.894320203
141 RY*(14)C4 s(0.58%)p4.42(2.57%)d99.99(96.84%) 0.000001420 - 3.422427338
142 RY*(15)C4 s(99.06%)p0.01(0.80%)d0.00(0.14%) 0.000000218 - 23.115753718
143 RY*(16)C4 s(1.83%)p19.96(36.51%)d33.70(61.66%) 0.000005955 - 1.203503807
144 RY*(17)C4 s(1.53%)p19.01(29.05%)d45.42(69.42%) 0.000009161 - 2.170755292
145 RY*(18)C4 s(13.66%)p6.07(82.93%)d0.25(3.42%) 0.000002410 - 2.261592351
146 RY*(19)C4 s(6.21%)p0.85(5.26%)d14.25(88.53%) 0.000007589 - 1.399576885
147 RY*(20)C4 s(2.72%)p1.80(4.91%)d33.98(92.38%) 0.000001692 - 3.118828761
148 RY*(21)C4 s(0.63%)p99.99(87.58%)d18.60(11.79%) 0.000001367 - 3.333612899
149 RY*(22)C4 s(5.02%)p2.46(12.35%)d16.46(82.63%) 0.000003893 - 3.288051965
150 RY*(1)C5 s(3.93%)p23.70(93.05%)d0.77(3.02%) 0.002951423 - 0.732121255
151 RY*(2)C5 s(0.54%)p99.99(82.69%)d31.24(16.77%) 0.000990482 - 0.992830995
152 RY*(3)C5 s(37.02%)p1.44(53.22%)d0.26(9.76%) 0.000493023 - 1.751632956
153 RY*(4)C5 s(34.95%)p1.46(51.14%)d0.40(13.91%) 0.000288326 - 0.928675500
154 RY*(5)C5 s(5.58%)p6.01(33.57%)d10.89(60.84%) 0.000153538 - 0.976031527
155 RY*(6)C5 s(18.13%)p2.68(48.66%)d1.83(33.21%) 0.000121786 - 0.789066660
156 RY*(7)C5 s(2.03%)p12.73(25.79%)d35.62(72.18%) 0.000055826 - 1.270084297
157 RY*(8)C5 s(16.27%)p4.23(68.76%)d0.92(14.97%) 0.000017570 - 0.776905587
158 RY*(9)C5 s(4.21%)p21.84(91.94%)d0.91(3.85%) 0.000008580 - 2.678716520
159 RY*(10)C5 s(2.53%)p6.67(16.87%)d31.89(80.60%) 0.000011247 - 2.494019035
160 RY*(11)C5 s(2.72%)p35.27(96.02%)d0.46(1.26%) 0.000002136 - 3.063385311
161 RY*(12)C5 s(21.50%)p3.61(77.53%)d0.05(0.97%) 0.000002308 - 2.327559638
162 RY*(13)C5 s(2.65%)p5.61(14.84%)d31.17(82.51%) 0.000004433 - 1.841040204
163 RY*(14)C5 s(99.88%)p0.00(0.09%)d0.00(0.03%) 0.000000091 - 23.266858538
164 RY*(15)C5 s(0.66%)p79.62(52.16%)d72.01(47.18%) 0.000007196 - 0.936533637
165 RY*(16)C5 s(0.60%)p37.60(22.53%)d99.99(76.87%) 0.000004014 - 2.683723451
166 RY*(17)C5 s(6.88%)p4.01(27.61%)d9.52(65.51%) 0.000009570 - 1.526626923
167 RY*(18)C5 s(13.57%)p0.49(6.58%)d5.89(79.85%) 0.000006108 - 2.720643986
168 RY*(19)C5 s(7.76%)p1.38(10.72%)d10.51(81.52%) 0.000005097 - 1.554534109
169 RY*(20)C5 s(6.78%)p0.71(4.85%)d13.03(88.37%) 0.000002332 - 2.840701331
170 RY*(21)C5 s(7.54%)p2.71(20.42%)d9.55(72.04%) 0.000004518 - 1.391827700
171 RY*(22)C5 s(4.27%)p0.31(1.34%)d22.11(94.39%) 0.000008493 - 2.895866118
172 RY*(1)H6 s(93.60%)p0.07(6.40%) 0.000687274 - 0.825354179
173 RY*(2)H6 s(53.47%)p0.87(46.53%) 0.000116085 - 2.030676941
174 RY*(3)H6 s(0.26%)p99.99(99.74%) 0.000092981 - 1.970467597
175 RY*(4)H6 s(48.67%)p1.05(51.33%) 0.000058711 - 2.148167457
176 RY*(5)H6 s(4.02%)p23.86(95.98%) 0.000021316 - 2.696180367
177 RY*(1)H7 s(96.45%)p0.04(3.55%) 0.000814529 - 0.935615215
178 RY*(2)H7 s(64.16%)p0.56(35.84%) 0.000135550 - 1.993715710
179 RY*(3)H7 s(1.92%)p50.96(98.08%) 0.000122886 - 2.090405939
180 RY*(4)H7 s(34.42%)p1.91(65.58%) 0.000084460 - 2.004694266
181 RY*(5)H7 s(3.07%)p31.60(96.93%) 0.000032383 - 2.680107706
182 RY*(1)H8 s(95.97%)p0.04(4.03%) 0.000774686 - 0.794828818
183 RY*(2)H8 s(38.88%)p1.57(61.12%) 0.000134144 - 2.041231412
184 RY*(3)H8 s(1.31%)p75.62(98.69%) 0.000113458 - 1.996924141
185 RY*(4)H8 s(59.98%)p0.67(40.02%) 0.000067916 - 2.121949837
186 RY*(5)H8 s(3.89%)p24.70(96.11%) 0.000028475 - 2.749914188
187 RY*(1)H9 s(97.54%)p0.03(2.46%) 0.001555020 - 0.922312768
188 RY*(2)H9 s(53.97%)p0.85(46.03%) 0.000171536 - 2.025312625
189 RY*(3)H9 s(3.44%)p28.10(96.56%) 0.000129230 - 2.272495564
190 RY*(4)H9 s(38.52%)p1.60(61.48%) 0.000059605 - 2.360993320
191 RY*(5)H9 s(6.56%)p14.24(93.44%) 0.000035192 - 2.520291098
192 RY*(1)H10 s(96.58%)p0.04(3.42%) 0.001145817 - 0.934775746
193 RY*(2)H10 s(61.73%)p0.62(38.27%) 0.000165226 - 2.080699076
194 RY*(3)H10 s(2.40%)p40.70(97.60%) 0.000125088 - 2.331395398
195 RY*(4)H10 s(17.27%)p4.79(82.73%) 0.000044288 - 2.677404580
196 RY*(5)H10 s(22.04%)p3.54(77.96%) 0.000046550 - 2.196526338
197 RY*(1)C11 s(0.34%)p99.99(96.35%)d9.85(3.32%) 0.003603075 - 0.636323304
198 RY*(2)C11 s(0.00%)p1.00(96.38%)d0.04(3.62%) 0.003486213 - 0.727129679
199 RY*(3)C11 s(55.74%)p0.73(40.65%)d0.06(3.61%) 0.001268801 - 1.086417429
200 RY*(4)C11 s(14.53%)p2.35(34.17%)d3.53(51.31%) 0.000385453 - 0.718889798
201 RY*(5)C11 s(0.00%)p1.00(64.14%)d0.56(35.86%) 0.000349895 - 0.627012808
202 RY*(6)C11 s(6.31%)p6.32(39.87%)d8.52(53.81%) 0.000315604 - 1.507321000
203 RY*(7)C11 s(30.89%)p0.46(14.31%)d1.77(54.80%) 0.000130630 - 0.879770912
204 RY*(8)C11 s(0.00%)p1.00(1.19%)d82.88(98.81%) 0.000119530 - 1.300332280
205 RY*(9)C11 s(5.67%)p9.22(52.29%)d7.41(42.03%) 0.000124244 - 1.862608020
206 RY*(10)C11 s(15.58%)p3.93(61.28%)d1.48(23.13%) 0.000059964 - 0.994673733
207 RY*(11)C11 s(0.00%)p1.00(35.38%)d1.83(64.62%) 0.000038132 - 0.928167840
208 RY*(12)C11 s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.000006056 - 3.332719508
209 RY*(13)C11 s(17.20%)p3.52(60.60%)d1.29(22.20%) 0.000006634 - 1.845202857
210 RY*(14)C11 s(4.73%)p8.19(38.68%)d11.98(56.59%) 0.000012097 - 1.535154204
211 RY*(15)C11 s(0.00%)p1.00(0.99%)d99.53(99.01%) 0.000001600 - 3.022952017
212 RY*(16)C11 s(0.63%)p99.99(84.69%)d23.18(14.68%) 0.000005644 - 2.889317203
213 RY*(17)C11 s(99.53%)p0.00(0.27%)d0.00(0.20%) 0.000000321 - 23.197329891
214 RY*(18)C11 s(0.00%)p1.00(2.14%)d45.74(97.86%) 0.000002141 - 3.618856865
215 RY*(19)C11 s(26.65%)p2.40(63.99%)d0.35(9.36%) 0.000009303 - 0.645782892
216 RY*(20)C11 s(3.94%)p1.64(6.45%)d22.75(89.61%) 0.000001969 - 3.151355060
217 RY*(21)C11 s(1.68%)p0.62(1.05%)d57.82(97.27%) 0.000001480 - 3.554775335
218 RY*(22)C11 s(16.63%)p0.34(5.71%)d4.67(77.67%) 0.000002316 - 2.777924824
219 RY*(1)H12 s(96.78%)p0.03(3.22%) 0.000585558 - 0.990817930
220 RY*(2)H12 s(39.13%)p1.56(60.87%) 0.000134688 - 2.028298861
221 RY*(3)H12 s(9.70%)p9.30(90.30%) 0.000107541 - 2.095416470
222 RY*(4)H12 s(29.64%)p2.37(70.36%) 0.000054516 - 2.630375193
223 RY*(5)H12 s(24.76%)p3.04(75.24%) 0.000031618 - 2.111279667
224 RY*(1)H13 s(96.78%)p0.03(3.22%) 0.000585558 - 0.990817930
225 RY*(2)H13 s(39.13%)p1.56(60.87%) 0.000134688 - 2.028298861
226 RY*(3)H13 s(9.70%)p9.30(90.30%) 0.000107541 - 2.095416470
227 RY*(4)H13 s(29.64%)p2.37(70.36%) 0.000054516 - 2.630375192
228 RY*(5)H13 s(24.76%)p3.04(75.24%) 0.000031618 - 2.111279668
229 RY*(1)H14 s(98.21%)p0.02(1.79%) 0.001014638 - 0.983531550
230 RY*(2)H14 s(28.79%)p2.47(71.21%) 0.000131333 - 1.987045987
231 RY*(3)H14 s(0.00%)p1.00(100.00%) 0.000110184 - 1.958928840
232 RY*(4)H14 s(41.15%)p1.43(58.85%) 0.000079767 - 2.658567438
233 RY*(5)H14 s(31.86%)p2.14(68.14%) 0.000032997 - 2.117571178
234 RY*(1)Br15 s(13.97%)p2.99(41.80%)d3.17(44.23%) 0.001239572 - 0.643343266
235 RY*(2)Br15 s(0.00%)p1.00(61.29%)d0.63(38.71%) 0.001200165 - 0.632486522
236 RY*(3)Br15 s(1.47%)p40.66(59.74%)d26.41(38.79%) 0.001096038 - 0.665871531
237 RY*(4)Br15 s(28.09%)p0.79(22.13%)d1.77(49.78%) 0.000361417 - 0.487522853
238 RY*(5)Br15 s(31.48%)p1.30(41.01%)d0.87(27.51%) 0.000257436 - 0.437739762
239 RY*(6)Br15 s(0.00%)p1.00(83.43%)d0.20(16.57%) 0.000241123 - 0.471166314
240 RY*(7)Br15 s(0.00%)p1.00(2.15%)d45.42(97.85%) 0.000133764 - 0.582817648
241 RY*(8)Br15 s(8.65%)p7.38(63.84%)d3.18(27.51%) 0.000114620 - 0.553703731
242 RY*(9)Br15 s(0.00%)p1.00(48.86%)d1.05(51.14%) 0.000036332 - 0.935339781
243 RY*(10)Br15 s(11.99%)p2.38(28.53%)d4.96(59.47%) 0.000013207 - 1.323766445
244 RY*(11)Br15 s(99.72%)p0.00(0.03%)d0.00(0.26%) 0.000001119 - 14.776944128
245 RY*(12)Br15 s(99.96%)p0.00(0.02%)d0.00(0.03%) 0.000000043 - 106.932656814
246 RY*(13)Br15 s(0.15%)p99.99(99.28%)d3.88(0.57%) 0.000007889 - 2.479204812
247 RY*(14)Br15 s(0.03%)p99.99(99.78%)d6.49(0.19%) 0.000000412 - 11.918363625
248 RY*(15)Br15 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.960420456
249 RY*(16)Br15 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 953.790020046
250 RY*(17)Br15 s(71.12%)p0.33(23.62%)d0.07(5.26%) 0.000009164 - 1.095812588
251 RY*(18)Br15 s(0.00%)p1.00(94.89%)d0.05(5.11%) 0.000003570 - 2.325748807
252 RY*(19)Br15 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000203 - 12.058767561
253 RY*(20)Br15 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.973092504
254 RY*(21)Br15 s(0.02%)p99.99(99.97%)d1.05(0.02%) 0.000000414 - 11.997004288
255 RY*(22)Br15 s(0.45%)p11.37(5.09%)d99.99(94.46%) 0.000001656 - 2.062188657
256 RY*(23)Br15 s(0.01%)p1.00(0.05%)d99.99(99.94%) 0.000000390 - 6.203738110
257 RY*(24)Br15 s(25.81%)p2.55(65.71%)d0.33(8.48%) 0.000007269 - 0.329781071
258 RY*(25)Br15 s(0.00%)p1.00(6.16%)d15.23(93.84%) 0.000003100 - 2.004265455
259 RY*(26)Br15 s(0.00%)p1.00(0.04%)d99.99(99.96%) 0.000000227 - 6.150207672
260 RY*(27)Br15 s(1.09%)p90.78(98.88%)d0.03(0.03%) 0.000008690 - 2.524267226
261 RY*(28)Br15 s(0.00%)p1.00(3.20%)d30.28(96.80%) 0.000001267 - 1.976473000
262 RY*(29)Br15 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000173 - 6.173575305
263 RY*(30)Br15 s(3.54%)p13.34(47.18%)d13.93(49.28%) 0.000006676 - 0.814764013
264 RY*(31)Br15 s(0.14%)p19.70(2.71%)d99.99(97.16%) 0.000006464 - 2.020350218
265 RY*(32)Br15 s(0.05%)p2.07(0.10%)d99.99(99.86%) 0.000000220 - 6.174505174
266 RY*(33)Br15 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000002 - 284.926123080
267 RY*(34)Br15 s(2.18%)p0.37(0.81%)d44.50(97.01%) 0.000001199 - 1.981402920
268 RY*(35)Br15 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000274 - 6.182032902
269 RY*(1)H16 s(97.54%)p0.03(2.46%) 0.001555020 - 0.922312768
270 RY*(2)H16 s(53.97%)p0.85(46.03%) 0.000171536 - 2.025312625
271 RY*(3)H16 s(3.44%)p28.10(96.56%) 0.000129230 - 2.272495564
272 RY*(4)H16 s(38.52%)p1.60(61.48%) 0.000059605 - 2.360993320
273 RY*(5)H16 s(6.56%)p14.24(93.44%) 0.000035192 - 2.520291098
274 RY*(1)H17 s(96.58%)p0.04(3.42%) 0.001145817 - 0.934775746
275 RY*(2)H17 s(61.73%)p0.62(38.27%) 0.000165226 - 2.080699076
276 RY*(3)H17 s(2.40%)p40.70(97.60%) 0.000125088 - 2.331395398
277 RY*(4)H17 s(17.27%)p4.79(82.73%) 0.000044288 - 2.677404580
278 RY*(5)H17 s(22.04%)p3.54(77.96%) 0.000046550 - 2.196526338
279 RY*(1)H18 s(93.60%)p0.07(6.40%) 0.000687274 - 0.825354179
280 RY*(2)H18 s(53.47%)p0.87(46.53%) 0.000116085 - 2.030676941
281 RY*(3)H18 s(0.26%)p99.99(99.74%) 0.000092981 - 1.970467597
282 RY*(4)H18 s(48.67%)p1.05(51.33%) 0.000058711 - 2.148167457
283 RY*(5)H18 s(4.02%)p23.86(95.98%) 0.000021316 - 2.696180368
284 RY*(1)H19 s(95.97%)p0.04(4.03%) 0.000774686 - 0.794828818
285 RY*(2)H19 s(38.88%)p1.57(61.12%) 0.000134144 - 2.041231412
286 RY*(3)H19 s(1.31%)p75.62(98.69%) 0.000113458 - 1.996924141
287 RY*(4)H19 s(59.98%)p0.67(40.02%) 0.000067916 - 2.121949837
288 RY*(5)H19 s(3.89%)p24.70(96.11%) 0.000028475 - 2.749914187
289 RY*(1)H20 s(96.45%)p0.04(3.55%) 0.000814529 - 0.935615215
290 RY*(2)H20 s(64.16%)p0.56(35.84%) 0.000135550 - 1.993715709
291 RY*(3)H20 s(1.92%)p50.96(98.08%) 0.000122886 - 2.090405939
292 RY*(4)H20 s(34.42%)p1.91(65.58%) 0.000084460 - 2.004694266
293 RY*(5)H20 s(3.07%)p31.60(96.93%) 0.000032383 - 2.680107707

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 846, 847 1.989071418 - -0.612786728
2 BD(1)C1-H18 848, 849 1.986985100 - -0.495587343
3 BD(1)C1-H19 850, 851 1.988734650 - -0.499428752
4 BD(1)C1-H20 852, 853 1.988173280 - -0.495789372
5 BD(1)C2-C3 854, 855 1.977679574 - -0.634640862
6 BD(1)C2-H16 856, 857 1.959419120 - -0.491519595
7 BD(1)C2-H17 858, 859 1.976008185 - -0.492000560
8 BD(1)C3-C4 860, 861 1.977679574 - -0.634640862
9 BD(1)C3-C11 862, 863 1.982772136 - -0.646938557
10 BD(1)C3-Br15 864, 865 1.966402894 - -0.549723144
11 BD(1)C4-C5 866, 867 1.989071418 - -0.612786728
12 BD(1)C4-H9 868, 869 1.959419120 - -0.491519595
13 BD(1)C4-H10 870, 871 1.976008185 - -0.492000560
14 BD(1)C5-H6 872, 873 1.986985100 - -0.495587343
15 BD(1)C5-H7 874, 875 1.988173280 - -0.495789372
16 BD(1)C5-H8 876, 877 1.988734650 - -0.499428752
17 BD(1)C11-H12 878, 879 1.986083636 - -0.506672103
18 BD(1)C11-H13 880, 881 1.986083637 - -0.506672103
19 BD(1)C11-H14 882, 883 1.969944691 - -0.505263913
20 CR(1)C1 884 1.999360122 - -10.020662800
21 CR(1)C2 885 1.999104948 - -10.032906445
22 CR(1)C3 886 1.999026229 - -10.113345977
23 CR(1)C4 887 1.999104948 - -10.032906445
24 CR(1)C5 888 1.999360122 - -10.020662800
25 CR(1)C11 889 1.999170690 - -10.021450030
26 CR(1)Br15 890 1.999999997 - -481.353365843
27 CR(2)Br15 891 1.999999892 - -60.582775883
28 CR(3)Br15 892 1.999813703 - -11.562308598
29 CR(4)Br15 893 1.999999835 - -56.026973769
30 CR(5)Br15 894 1.999902473 - -6.719148537
31 CR(6)Br15 895 1.999999883 - -56.025291287
32 CR(7)Br15 896 1.999960240 - -6.715048633
33 CR(8)Br15 897 1.999999913 - -56.024411249
34 CR(9)Br15 898 1.999989881 - -6.712949942
35 CR(10)Br15 899 1.999847667 - -2.601142589
36 CR(11)Br15 900 1.999951284 - -2.598972350
37 CR(12)Br15 901 1.999966247 - -2.594585389
38 CR(13)Br15 902 1.999912746 - -2.601209299
39 CR(14)Br15 903 1.999925277 - -2.595256807
40 LP(1)Br15 904 1.994757432 - -0.994793376
41 LP(2)Br15 905 1.979188775 - -0.280291338
42 LP(3)Br15 906 1.975749077 - -0.278908567
43 RY*(1)C1 907 0.002951423 - 0.732121255
44 RY*(2)C1 908 0.000990482 - 0.992830995
45 RY*(3)C1 909 0.000493023 - 1.751632954
46 RY*(4)C1 910 0.000288326 - 0.928675499
47 RY*(5)C1 911 0.000153538 - 0.976031527
48 RY*(6)C1 912 0.000121786 - 0.789066661
49 RY*(7)C1 913 0.000055826 - 1.270084301
50 RY*(8)C1 914 0.000017570 - 0.776905592
51 RY*(9)C1 915 0.000008580 - 2.678716518
52 RY*(10)C1 916 0.000011247 - 2.494019037
53 RY*(11)C1 917 0.000002136 - 3.063385309
54 RY*(12)C1 918 0.000002308 - 2.327559637
55 RY*(13)C1 919 0.000004433 - 1.841040204
56 RY*(14)C1 920 0.000000091 - 23.266858535
57 RY*(15)C1 921 0.000007196 - 0.936533638
58 RY*(16)C1 922 0.000004014 - 2.683723451
59 RY*(17)C1 923 0.000009570 - 1.526626922
60 RY*(18)C1 924 0.000006108 - 2.720643987
61 RY*(19)C1 925 0.000005097 - 1.554534106
62 RY*(20)C1 926 0.000002332 - 2.840701333
63 RY*(21)C1 927 0.000004518 - 1.391827700
64 RY*(22)C1 928 0.000008493 - 2.895866117
65 RY*(1)C2 929 0.005260419 - 0.754214264
66 RY*(2)C2 930 0.003636035 - 0.837414702
67 RY*(3)C2 931 0.001068346 - 1.410653067
68 RY*(4)C2 932 0.000793171 - 1.053140635
69 RY*(5)C2 933 0.000663785 - 1.024309740
70 RY*(6)C2 934 0.000413436 - 1.582151123
71 RY*(7)C2 935 0.000356875 - 1.365242291
72 RY*(8)C2 936 0.000279299 - 1.106818004
73 RY*(9)C2 937 0.000189752 - 2.003204286
74 RY*(10)C2 938 0.000095649 - 1.965884263
75 RY*(11)C2 939 0.000063021 - 1.458643414
76 RY*(12)C2 940 0.000044044 - 1.308355694
77 RY*(13)C2 941 0.000015655 - 2.894320180
78 RY*(14)C2 942 0.000001420 - 3.422427341
79 RY*(15)C2 943 0.000000218 - 23.115753717
80 RY*(16)C2 944 0.000005955 - 1.203503801
81 RY*(17)C2 945 0.000009161 - 2.170755296
82 RY*(18)C2 946 0.000002410 - 2.261592339
83 RY*(19)C2 947 0.000007589 - 1.399576887
84 RY*(20)C2 948 0.000001692 - 3.118828762
85 RY*(21)C2 949 0.000001367 - 3.333612897
86 RY*(22)C2 950 0.000003893 - 3.288051968
87 RY*(1)C3 951 0.007581271 - 0.638589821
88 RY*(2)C3 952 0.006531815 - 0.642030302
89 RY*(3)C3 953 0.004712105 - 0.872664996
90 RY*(4)C3 954 0.001344479 - 0.790455633
91 RY*(5)C3 955 0.001180279 - 1.930902424
92 RY*(6)C3 956 0.000958191 - 1.979211392
93 RY*(7)C3 957 0.000465849 - 1.594680756
94 RY*(8)C3 958 0.000431499 - 1.924735921
95 RY*(9)C3 959 0.000308145 - 1.115517150
96 RY*(10)C3 960 0.000256267 - 2.388679740
97 RY*(11)C3 961 0.000247301 - 1.969098152
98 RY*(12)C3 962 0.000161674 - 1.572669506
99 RY*(13)C3 963 0.000076000 - 3.201911910
100 RY*(14)C3 964 0.000079432 - 1.137231099
101 RY*(15)C3 965 0.000044743 - 1.667506363
102 RY*(16)C3 966 0.000030062 - 3.214564521
103 RY*(17)C3 967 0.000026428 - 1.291309077
104 RY*(18)C3 968 0.000003786 - 3.310908384
105 RY*(19)C3 969 0.000005842 - 2.830081752
106 RY*(20)C3 970 0.000001842 - 2.820119895
107 RY*(21)C3 971 0.000011668 - 3.391401793
108 RY*(22)C3 972 0.000000835 - 22.654580171
109 RY*(1)C4 973 0.005260419 - 0.754214264
110 RY*(2)C4 974 0.003636035 - 0.837414702
111 RY*(3)C4 975 0.001068346 - 1.410653067
112 RY*(4)C4 976 0.000793171 - 1.053140634
113 RY*(5)C4 977 0.000663785 - 1.024309742
114 RY*(6)C4 978 0.000413436 - 1.582151123
115 RY*(7)C4 979 0.000356875 - 1.365242283
116 RY*(8)C4 980 0.000279299 - 1.106817995
117 RY*(9)C4 981 0.000189752 - 2.003204286
118 RY*(10)C4 982 0.000095649 - 1.965884186
119 RY*(11)C4 983 0.000063021 - 1.458643488
120 RY*(12)C4 984 0.000044044 - 1.308355680
121 RY*(13)C4 985 0.000015655 - 2.894320203
122 RY*(14)C4 986 0.000001420 - 3.422427338
123 RY*(15)C4 987 0.000000218 - 23.115753718
124 RY*(16)C4 988 0.000005955 - 1.203503807
125 RY*(17)C4 989 0.000009161 - 2.170755292
126 RY*(18)C4 990 0.000002410 - 2.261592351
127 RY*(19)C4 991 0.000007589 - 1.399576885
128 RY*(20)C4 992 0.000001692 - 3.118828761
129 RY*(21)C4 993 0.000001367 - 3.333612899
130 RY*(22)C4 994 0.000003893 - 3.288051965
131 RY*(1)C5 995 0.002951423 - 0.732121255
132 RY*(2)C5 996 0.000990482 - 0.992830995
133 RY*(3)C5 997 0.000493023 - 1.751632956
134 RY*(4)C5 998 0.000288326 - 0.928675500
135 RY*(5)C5 999 0.000153538 - 0.976031527
136 RY*(6)C5 1000 0.000121786 - 0.789066660
137 RY*(7)C5 1001 0.000055826 - 1.270084297
138 RY*(8)C5 1002 0.000017570 - 0.776905587
139 RY*(9)C5 1003 0.000008580 - 2.678716520
140 RY*(10)C5 1004 0.000011247 - 2.494019035
141 RY*(11)C5 1005 0.000002136 - 3.063385311
142 RY*(12)C5 1006 0.000002308 - 2.327559638
143 RY*(13)C5 1007 0.000004433 - 1.841040204
144 RY*(14)C5 1008 0.000000091 - 23.266858538
145 RY*(15)C5 1009 0.000007196 - 0.936533637
146 RY*(16)C5 1010 0.000004014 - 2.683723451
147 RY*(17)C5 1011 0.000009570 - 1.526626923
148 RY*(18)C5 1012 0.000006108 - 2.720643986
149 RY*(19)C5 1013 0.000005097 - 1.554534109
150 RY*(20)C5 1014 0.000002332 - 2.840701331
151 RY*(21)C5 1015 0.000004518 - 1.391827700
152 RY*(22)C5 1016 0.000008493 - 2.895866118
153 RY*(1)H6 1017 0.000687274 - 0.825354179
154 RY*(2)H6 1018 0.000116085 - 2.030676941
155 RY*(3)H6 1019 0.000092981 - 1.970467597
156 RY*(4)H6 1020 0.000058711 - 2.148167457
157 RY*(5)H6 1021 0.000021316 - 2.696180367
158 RY*(1)H7 1022 0.000814529 - 0.935615215
159 RY*(2)H7 1023 0.000135550 - 1.993715710
160 RY*(3)H7 1024 0.000122886 - 2.090405939
161 RY*(4)H7 1025 0.000084460 - 2.004694266
162 RY*(5)H7 1026 0.000032383 - 2.680107706
163 RY*(1)H8 1027 0.000774686 - 0.794828818
164 RY*(2)H8 1028 0.000134144 - 2.041231412
165 RY*(3)H8 1029 0.000113458 - 1.996924141
166 RY*(4)H8 1030 0.000067916 - 2.121949837
167 RY*(5)H8 1031 0.000028475 - 2.749914188
168 RY*(1)H9 1032 0.001555020 - 0.922312768
169 RY*(2)H9 1033 0.000171536 - 2.025312625
170 RY*(3)H9 1034 0.000129230 - 2.272495564
171 RY*(4)H9 1035 0.000059605 - 2.360993320
172 RY*(5)H9 1036 0.000035192 - 2.520291098
173 RY*(1)H10 1037 0.001145817 - 0.934775746
174 RY*(2)H10 1038 0.000165226 - 2.080699076
175 RY*(3)H10 1039 0.000125088 - 2.331395398
176 RY*(4)H10 1040 0.000044288 - 2.677404580
177 RY*(5)H10 1041 0.000046550 - 2.196526338
178 RY*(1)C11 1042 0.003603075 - 0.636323304
179 RY*(2)C11 1043 0.003486213 - 0.727129679
180 RY*(3)C11 1044 0.001268801 - 1.086417429
181 RY*(4)C11 1045 0.000385453 - 0.718889798
182 RY*(5)C11 1046 0.000349895 - 0.627012808
183 RY*(6)C11 1047 0.000315604 - 1.507321000
184 RY*(7)C11 1048 0.000130630 - 0.879770912
185 RY*(8)C11 1049 0.000119530 - 1.300332280
186 RY*(9)C11 1050 0.000124244 - 1.862608020
187 RY*(10)C11 1051 0.000059964 - 0.994673733
188 RY*(11)C11 1052 0.000038132 - 0.928167840
189 RY*(12)C11 1053 0.000006056 - 3.332719508
190 RY*(13)C11 1054 0.000006634 - 1.845202857
191 RY*(14)C11 1055 0.000012097 - 1.535154204
192 RY*(15)C11 1056 0.000001600 - 3.022952017
193 RY*(16)C11 1057 0.000005644 - 2.889317203
194 RY*(17)C11 1058 0.000000321 - 23.197329891
195 RY*(18)C11 1059 0.000002141 - 3.618856865
196 RY*(19)C11 1060 0.000009303 - 0.645782892
197 RY*(20)C11 1061 0.000001969 - 3.151355060
198 RY*(21)C11 1062 0.000001480 - 3.554775335
199 RY*(22)C11 1063 0.000002316 - 2.777924824
200 RY*(1)H12 1064 0.000585558 - 0.990817930
201 RY*(2)H12 1065 0.000134688 - 2.028298861
202 RY*(3)H12 1066 0.000107541 - 2.095416470
203 RY*(4)H12 1067 0.000054516 - 2.630375193
204 RY*(5)H12 1068 0.000031618 - 2.111279667
205 RY*(1)H13 1069 0.000585558 - 0.990817930
206 RY*(2)H13 1070 0.000134688 - 2.028298861
207 RY*(3)H13 1071 0.000107541 - 2.095416470
208 RY*(4)H13 1072 0.000054516 - 2.630375192
209 RY*(5)H13 1073 0.000031618 - 2.111279668
210 RY*(1)H14 1074 0.001014638 - 0.983531550
211 RY*(2)H14 1075 0.000131333 - 1.987045987
212 RY*(3)H14 1076 0.000110184 - 1.958928840
213 RY*(4)H14 1077 0.000079767 - 2.658567438
214 RY*(5)H14 1078 0.000032997 - 2.117571178
215 RY*(1)Br15 1079 0.001239572 - 0.643343266
216 RY*(2)Br15 1080 0.001200165 - 0.632486522
217 RY*(3)Br15 1081 0.001096038 - 0.665871531
218 RY*(4)Br15 1082 0.000361417 - 0.487522853
219 RY*(5)Br15 1083 0.000257436 - 0.437739762
220 RY*(6)Br15 1084 0.000241123 - 0.471166314
221 RY*(7)Br15 1085 0.000133764 - 0.582817648
222 RY*(8)Br15 1086 0.000114620 - 0.553703731
223 RY*(9)Br15 1087 0.000036332 - 0.935339781
224 RY*(10)Br15 1088 0.000013207 - 1.323766445
225 RY*(11)Br15 1089 0.000001119 - 14.776944128
226 RY*(12)Br15 1090 0.000000043 - 106.932656814
227 RY*(13)Br15 1091 0.000007889 - 2.479204812
228 RY*(14)Br15 1092 0.000000412 - 11.918363625
229 RY*(15)Br15 1093 0.000000001 - 284.960420456
230 RY*(16)Br15 1094 0.000000000 - 953.790020046
231 RY*(17)Br15 1095 0.000009164 - 1.095812588
232 RY*(18)Br15 1096 0.000003570 - 2.325748807
233 RY*(19)Br15 1097 0.000000203 - 12.058767561
234 RY*(20)Br15 1098 0.000000001 - 284.973092504
235 RY*(21)Br15 1099 0.000000414 - 11.997004288
236 RY*(22)Br15 1100 0.000001656 - 2.062188657
237 RY*(23)Br15 1101 0.000000390 - 6.203738110
238 RY*(24)Br15 1102 0.000007269 - 0.329781071
239 RY*(25)Br15 1103 0.000003100 - 2.004265455
240 RY*(26)Br15 1104 0.000000227 - 6.150207672
241 RY*(27)Br15 1105 0.000008690 - 2.524267226
242 RY*(28)Br15 1106 0.000001267 - 1.976473000
243 RY*(29)Br15 1107 0.000000173 - 6.173575305
244 RY*(30)Br15 1108 0.000006676 - 0.814764013
245 RY*(31)Br15 1109 0.000006464 - 2.020350218
246 RY*(32)Br15 1110 0.000000220 - 6.174505174
247 RY*(33)Br15 1111 0.000000002 - 284.926123080
248 RY*(34)Br15 1112 0.000001199 - 1.981402920
249 RY*(35)Br15 1113 0.000000274 - 6.182032902
250 RY*(1)H16 1114 0.001555020 - 0.922312768
251 RY*(2)H16 1115 0.000171536 - 2.025312625
252 RY*(3)H16 1116 0.000129230 - 2.272495564
253 RY*(4)H16 1117 0.000059605 - 2.360993320
254 RY*(5)H16 1118 0.000035192 - 2.520291098
255 RY*(1)H17 1119 0.001145817 - 0.934775746
256 RY*(2)H17 1120 0.000165226 - 2.080699076
257 RY*(3)H17 1121 0.000125088 - 2.331395398
258 RY*(4)H17 1122 0.000044288 - 2.677404580
259 RY*(5)H17 1123 0.000046550 - 2.196526338
260 RY*(1)H18 1124 0.000687274 - 0.825354179
261 RY*(2)H18 1125 0.000116085 - 2.030676941
262 RY*(3)H18 1126 0.000092981 - 1.970467597
263 RY*(4)H18 1127 0.000058711 - 2.148167457
264 RY*(5)H18 1128 0.000021316 - 2.696180368
265 RY*(1)H19 1129 0.000774686 - 0.794828818
266 RY*(2)H19 1130 0.000134144 - 2.041231412
267 RY*(3)H19 1131 0.000113458 - 1.996924141
268 RY*(4)H19 1132 0.000067916 - 2.121949837
269 RY*(5)H19 1133 0.000028475 - 2.749914187
270 RY*(1)H20 1134 0.000814529 - 0.935615215
271 RY*(2)H20 1135 0.000135550 - 1.993715709
272 RY*(3)H20 1136 0.000122886 - 2.090405939
273 RY*(4)H20 1137 0.000084460 - 2.004694266
274 RY*(5)H20 1138 0.000032383 - 2.680107707
275 BD*(1)C1-C2 0.007718795 - 0.381718296
276 BD*(1)C1-H18 0.004997517 - 0.400153233
277 BD*(1)C1-H19 0.008102803 - 0.399096163
278 BD*(1)C1-H20 0.009512945 - 0.408978810
279 BD*(1)C2-C3 0.031910108 - 0.367395669
280 BD*(1)C2-H16 0.020564480 - 0.380301395
281 BD*(1)C2-H17 0.015638759 - 0.397576278
282 BD*(1)C3-C4 0.031910108 - 0.367395669
283 BD*(1)C3-C11 0.027467525 - 0.367514201
284 BD*(1)C3-Br15 0.089931362 - 0.026326990
285 BD*(1)C4-C5 0.007718795 - 0.381718296
286 BD*(1)C4-H9 0.020564480 - 0.380301395
287 BD*(1)C4-H10 0.015638759 - 0.397576278
288 BD*(1)C5-H6 0.004997517 - 0.400153233
289 BD*(1)C5-H7 0.009512945 - 0.408978810
290 BD*(1)C5-H8 0.008102803 - 0.399096163
291 BD*(1)C11-H12 0.006814498 - 0.405569008
292 BD*(1)C11-H13 0.006814498 - 0.405569009
293 BD*(1)C11-H14 0.012571399 - 0.381982355

Quote

WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD)