WebMO Job Summary

261978: C3H5O2Br methyl bromoacetate, 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 C3H5BrO2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2842.01155129 Hartree
Dipole Moment 3.3234 Debye
Server class (262923)
CPU time 169.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.8035015 0.32700961076
b 0.9082979 0.03029755672
c 0.8400275 0.02802030130

Partial Charges

Atom Symbol Charge
1 C -0.114201  
2 O -0.390447  
3 C 0.451788  
4 C -0.303745  
5 Br 0.011387  
6 H 0.166986  
7 H 0.166986  
8 O -0.413297  
9 H 0.134109  
10 H 0.145217  
11 H 0.145217  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -482.81653
2 - 2 - -62.47082
3 - 2 - -56.29087
4 - 2 - -56.28658
5 - 2 - -56.28657
6 - 2 - -19.18972
7 - 2 - -19.13157
8 - 2 - -10.323
9 - 2 - -10.24935
10 - 2 - -10.23942
11 - 2 - -8.68946
12 - 2 - -6.52127
13 - 2 - -6.50754
14 - 2 - -6.50744
15 - 2 - -2.63137
16 - 2 - -2.62745
17 - 2 - -2.62739
18 - 2 - -2.61646
19 - 2 - -2.61645
20 - 2 - -1.12984
21 - 2 - -1.04452
22 - 2 - -0.83268
23 - 2 - -0.76273
24 - 2 - -0.69394
25 - 2 - -0.58474
26 - 2 - -0.53016
27 - 2 - -0.51647
28 - 2 - -0.49689
29 - 2 - -0.46858
30 - 2 - -0.44512
31 - 2 - -0.40294
32 - 2 - -0.4
33 - 2 - -0.38402
34 - 2 - -0.33045
35 - 2 - -0.30339
36 - 2 - -0.28957
37 - 2 - -0.28824
38 - 0 - -0.02863
39 - 0 - -0.01629
40 - 0 - -0.00584
41 - 0 - 0.01149
42 - 0 - 0.03365
43 - 0 - 0.03525
44 - 0 - 0.04159
45 - 0 - 0.05642
46 - 0 - 0.05829
47 - 0 - 0.06812
48 - 0 - 0.07411
49 - 0 - 0.08018
50 - 0 - 0.08536
51 - 0 - 0.09937
52 - 0 - 0.10934
53 - 0 - 0.12594
54 - 0 - 0.13805
55 - 0 - 0.14359
56 - 0 - 0.15334
57 - 0 - 0.17343
58 - 0 - 0.17687
59 - 0 - 0.1967
60 - 0 - 0.20436
61 - 0 - 0.21216
62 - 0 - 0.23486
63 - 0 - 0.24269
64 - 0 - 0.25302
65 - 0 - 0.2739
66 - 0 - 0.2767
67 - 0 - 0.28115
68 - 0 - 0.30483
69 - 0 - 0.31226
70 - 0 - 0.31527
71 - 0 - 0.3237
72 - 0 - 0.33163
73 - 0 - 0.3489
74 - 0 - 0.38194
75 - 0 - 0.39039
76 - 0 - 0.40498
77 - 0 - 0.40923
78 - 0 - 0.41704
79 - 0 - 0.4392
80 - 0 - 0.4714
81 - 0 - 0.4788
82 - 0 - 0.49441
83 - 0 - 0.50352
84 - 0 - 0.52112
85 - 0 - 0.54031
86 - 0 - 0.54812
87 - 0 - 0.56159
88 - 0 - 0.59067
89 - 0 - 0.60424
90 - 0 - 0.6316
91 - 0 - 0.65134
92 - 0 - 0.67106
93 - 0 - 0.68313
94 - 0 - 0.70225
95 - 0 - 0.70934
96 - 0 - 0.76804
97 - 0 - 0.78146
98 - 0 - 0.79863
99 - 0 - 0.80998
100 - 0 - 0.88406
101 - 0 - 0.88524
102 - 0 - 0.9456
103 - 0 - 0.9579
104 - 0 - 1.00071
105 - 0 - 1.01286
106 - 0 - 1.05525
107 - 0 - 1.06454
108 - 0 - 1.09768
109 - 0 - 1.10141
110 - 0 - 1.15501
111 - 0 - 1.15738
112 - 0 - 1.16097
113 - 0 - 1.17355
114 - 0 - 1.20531
115 - 0 - 1.26832
116 - 0 - 1.2724
117 - 0 - 1.32876
118 - 0 - 1.42322
119 - 0 - 1.43977
120 - 0 - 1.4718
121 - 0 - 1.52607
122 - 0 - 1.54955
123 - 0 - 1.59021
124 - 0 - 1.59614
125 - 0 - 1.65463
126 - 0 - 1.67943
127 - 0 - 1.7799
128 - 0 - 1.8179
129 - 0 - 1.82693
130 - 0 - 1.85493
131 - 0 - 1.86068
132 - 0 - 1.88358
133 - 0 - 1.90095
134 - 0 - 1.927
135 - 0 - 1.92845
136 - 0 - 1.97912
137 - 0 - 1.98521
138 - 0 - 2.02345
139 - 0 - 2.0584
140 - 0 - 2.06006
141 - 0 - 2.14189
142 - 0 - 2.15288
143 - 0 - 2.15343
144 - 0 - 2.21102
145 - 0 - 2.24304
146 - 0 - 2.24568
147 - 0 - 2.25651
148 - 0 - 2.2834
149 - 0 - 2.31093
150 - 0 - 2.36237
151 - 0 - 2.37231
152 - 0 - 2.51212
153 - 0 - 2.56308
154 - 0 - 2.62179
155 - 0 - 2.63761
156 - 0 - 2.6977
157 - 0 - 2.72139
158 - 0 - 2.82131
159 - 0 - 2.83834
160 - 0 - 2.95715
161 - 0 - 3.03249
162 - 0 - 3.10279
163 - 0 - 3.11845
164 - 0 - 3.15881
165 - 0 - 3.21172
166 - 0 - 3.24683
167 - 0 - 3.27737
168 - 0 - 3.31725
169 - 0 - 3.37074
170 - 0 - 3.41008
171 - 0 - 3.46812
172 - 0 - 3.50575
173 - 0 - 3.51191
174 - 0 - 3.52152
175 - 0 - 3.59548
176 - 0 - 3.65161
177 - 0 - 3.77014
178 - 0 - 3.87309
179 - 0 - 3.91507
180 - 0 - 4.1551
181 - 0 - 4.17051
182 - 0 - 4.22868
183 - 0 - 4.27842
184 - 0 - 4.97101
185 - 0 - 5.04846
186 - 0 - 5.23969
187 - 0 - 5.35383
188 - 0 - 5.67737
189 - 0 - 6.05766
190 - 0 - 6.19362
191 - 0 - 6.22043
192 - 0 - 6.26439
193 - 0 - 6.30649
194 - 0 - 6.34426
195 - 0 - 6.75944
196 - 0 - 6.79975
197 - 0 - 6.85906
198 - 0 - 6.91619
199 - 0 - 6.98229
200 - 0 - 6.99682
201 - 0 - 7.09778
202 - 0 - 7.20473
203 - 0 - 7.22881
204 - 0 - 7.40592
205 - 0 - 7.45958
206 - 0 - 7.55967
207 - 0 - 7.59438
208 - 0 - 7.73388
209 - 0 - 23.90528
210 - 0 - 23.96876
211 - 0 - 24.08392
212 - 0 - 48.00262
213 - 0 - 49.95337
214 - 0 - 49.989
215 - 0 - 289.76702
216 - 0 - 289.79774
217 - 0 - 289.98032102
218 - 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 -0.20926  
2 O -0.56298  
3 C 0.79950  
4 C -0.52711  
5 Br 0.03832  
6 H 0.23793  
7 H 0.23793  
8 O -0.57912  
9 H 0.18754  
10 H 0.18862  
11 H 0.18862  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999245208 - -10.115885891
2 C1 Val(2S) 1.094778912 - -0.298450819
3 C1 Ryd(4S) 0.002124697 - 0.819420912
4 C1 Ryd(3S) 0.000169273 - 0.642903139
5 C1 Ryd(5S) 0.000003240 - 23.393232627
6 C1 Val(2p) 0.877548181 - -0.111245315
7 C1 Ryd(4p) 0.002654660 - 0.788832604
8 C1 Ryd(3p) 0.000220340 - 0.266117466
9 C1 Ryd(5p) 0.000066435 - 2.821037791
10 C1 Val(2p) 1.022332750 - -0.112669502
11 C1 Ryd(4p) 0.003215859 - 0.661683641
12 C1 Ryd(3p) 0.000234854 - 0.251541886
13 C1 Ryd(5p) 0.000071434 - 2.879487617
14 C1 Val(2p) 1.201567993 - -0.129788693
15 C1 Ryd(4p) 0.000325783 - 0.636496518
16 C1 Ryd(3p) 0.000134283 - 0.220497857
17 C1 Ryd(5p) 0.000032223 - 2.824017137
18 C1 Ryd(4d) 0.001185139 - 3.045053762
19 C1 Ryd(3d) 0.000044782 - 2.397279126
20 C1 Ryd(4d) 0.000443807 - 2.536212345
21 C1 Ryd(3d) 0.000160762 - 2.215129466
22 C1 Ryd(4d) 0.001020235 - 2.794564118
23 C1 Ryd(3d) 0.000035113 - 2.190927873
24 C1 Ryd(4d) 0.000671092 - 2.621035851
25 C1 Ryd(3d) 0.000137389 - 2.396783256
26 C1 Ryd(4d) 0.000754666 - 2.794044171
27 C1 Ryd(3d) 0.000083252 - 2.456150696
28 O2 Cor(1S) 1.999717992 - -18.990878297
29 O2 Val(2S) 1.627385575 - -0.913062331
30 O2 Ryd(4S) 0.001664034 - 1.279306653
31 O2 Ryd(3S) 0.000603178 - 1.203915514
32 O2 Ryd(5S) 0.000000358 - 49.548312825
33 O2 Val(2p) 1.384319303 - -0.345191404
34 O2 Ryd(3p) 0.002043207 - 0.994820167
35 O2 Ryd(4p) 0.000553335 - 1.024520226
36 O2 Ryd(5p) 0.000073515 - 5.208035643
37 O2 Val(2p) 1.731595776 - -0.365792935
38 O2 Ryd(3p) 0.002370183 - 0.659033354
39 O2 Ryd(4p) 0.000341485 - 0.920410839
40 O2 Ryd(5p) 0.000093809 - 5.102493238
41 O2 Val(2p) 1.795558402 - -0.347912310
42 O2 Ryd(3p) 0.002758151 - 0.527838444
43 O2 Ryd(4p) 0.000328146 - 0.853803259
44 O2 Ryd(5p) 0.000001417 - 4.923722312
45 O2 Ryd(3d) 0.004672336 - 2.085505898
46 O2 Ryd(4d) 0.000049299 - 7.089868526
47 O2 Ryd(3d) 0.000545981 - 1.516141189
48 O2 Ryd(4d) 0.000084226 - 6.782856565
49 O2 Ryd(3d) 0.002657967 - 1.477501599
50 O2 Ryd(4d) 0.000013009 - 6.754779974
51 O2 Ryd(3d) 0.002721793 - 1.721987960
52 O2 Ryd(4d) 0.000100343 - 6.915348145
53 O2 Ryd(3d) 0.002719919 - 1.725310603
54 O2 Ryd(4d) 0.000004900 - 6.850361497
55 C3 Cor(1S) 1.999366135 - -10.205644223
56 C3 Val(2S) 0.766828376 - -0.162812196
57 C3 Ryd(3S) 0.003564590 - 0.762213390
58 C3 Ryd(4S) 0.000294360 - 1.502973217
59 C3 Ryd(5S) 0.000050728 - 21.756494274
60 C3 Val(2p) 0.810583048 - -0.070828981
61 C3 Ryd(4p) 0.006630810 - 1.216583619
62 C3 Ryd(3p) 0.000542363 - 0.464733437
63 C3 Ryd(5p) 0.000189665 - 2.354745672
64 C3 Val(2p) 0.822699504 - -0.033391261
65 C3 Ryd(4p) 0.018803396 - 1.145915073
66 C3 Ryd(3p) 0.000903270 - 0.389702871
67 C3 Ryd(5p) 0.000196699 - 2.427678190
68 C3 Val(2p) 0.759912431 - -0.149248794
69 C3 Ryd(4p) 0.001740839 - 0.727641484
70 C3 Ryd(3p) 0.000572993 - 0.307440547
71 C3 Ryd(5p) 0.000310122 - 2.445972610
72 C3 Ryd(4d) 0.002534542 - 3.308130217
73 C3 Ryd(3d) 0.000044773 - 3.194240787
74 C3 Ryd(4d) 0.000852583 - 2.600550483
75 C3 Ryd(3d) 0.000044719 - 2.369969596
76 C3 Ryd(4d) 0.001647726 - 2.760675286
77 C3 Ryd(3d) 0.000053093 - 2.489079250
78 C3 Ryd(4d) 0.001486423 - 3.360830281
79 C3 Ryd(3d) 0.000113140 - 3.034462918
80 C3 Ryd(4d) 0.000324684 - 2.832102552
81 C3 Ryd(3d) 0.000204715 - 2.617531379
82 C4 Cor(1S) 1.999024907 - -10.129606849
83 C4 Val(2S) 1.152696896 - -0.367826990
84 C4 Ryd(3S) 0.001228857 - 0.608805958
85 C4 Ryd(4S) 0.000721860 - 1.036966510
86 C4 Ryd(5S) 0.000003245 - 23.474331903
87 C4 Val(2p) 0.969861804 - -0.197643039
88 C4 Ryd(3p) 0.003918101 - 0.670647050
89 C4 Ryd(4p) 0.001530375 - 0.691571336
90 C4 Ryd(5p) 0.000093234 - 2.604317080
91 C4 Val(2p) 1.135682019 - -0.165962153
92 C4 Ryd(3p) 0.002445288 - 0.543782964
93 C4 Ryd(4p) 0.000443817 - 0.665133650
94 C4 Ryd(5p) 0.000051367 - 2.752923868
95 C4 Val(2p) 1.244644856 - -0.156169812
96 C4 Ryd(3p) 0.000865485 - 0.544120881
97 C4 Ryd(4p) 0.000339841 - 0.594723855
98 C4 Ryd(5p) 0.000106914 - 2.741263590
99 C4 Ryd(3d) 0.004491144 - 1.339971030
100 C4 Ryd(4d) 0.000089133 - 3.439737215
101 C4 Ryd(3d) 0.002092848 - 0.831199760
102 C4 Ryd(4d) 0.000071841 - 3.162652612
103 C4 Ryd(3d) 0.001717818 - 1.118459559
104 C4 Ryd(4d) 0.000182131 - 3.512113698
105 C4 Ryd(3d) 0.002141006 - 1.078474169
106 C4 Ryd(4d) 0.000131598 - 3.395649210
107 C4 Ryd(3d) 0.002422504 - 1.118764998
108 C4 Ryd(4d) 0.000116066 - 3.434910945
109 Br5 Cor(1S) 1.999999998 - -481.603767703
110 Br5 Cor(2S) 1.999999911 - -60.626795016
111 Br5 Cor(3S) 1.999844541 - -11.423482497
112 Br5 Val(4S) 1.886622836 - -0.996919700
113 Br5 Ryd(6S) 0.002423042 - 1.021825373
114 Br5 Ryd(5S) 0.000260404 - 0.339626638
115 Br5 Ryd(7S) 0.000003608 - 15.349599073
116 Br5 Ryd(8S) 0.000000087 - 95.024310893
117 Br5 Ryd(9S) 0.000000000 - 964.774337850
118 Br5 Cor(2p) 1.999999858 - -56.083735586
119 Br5 Cor(3p) 1.999927693 - -6.717376623
120 Br5 Val(4p) 1.217718073 - -0.253615097
121 Br5 Ryd(6p) 0.002785778 - 0.416012692
122 Br5 Ryd(5p) 0.000143238 - 0.261532029
123 Br5 Ryd(7p) 0.000025724 - 2.367014942
124 Br5 Ryd(8p) 0.000000752 - 12.601562924
125 Br5 Ryd(9p) 0.000000008 - 284.511129493
126 Br5 Cor(2p) 1.999999940 - -56.080605825
127 Br5 Cor(3p) 1.999983883 - -6.708958419
128 Br5 Val(4p) 1.863684659 - -0.287829241
129 Br5 Ryd(6p) 0.001426332 - 0.424626805
130 Br5 Ryd(5p) 0.000234743 - 0.269285240
131 Br5 Ryd(7p) 0.000005358 - 2.157153291
132 Br5 Ryd(8p) 0.000000585 - 12.595549987
133 Br5 Ryd(9p) 0.000000002 - 284.498743907
134 Br5 Cor(2p) 1.999999974 - -56.080120828
135 Br5 Cor(3p) 1.999988437 - -6.707721496
136 Br5 Val(4p) 1.979629966 - -0.297170352
137 Br5 Ryd(6p) 0.001231848 - 0.389760359
138 Br5 Ryd(5p) 0.000123059 - 0.269529194
139 Br5 Ryd(7p) 0.000014503 - 2.089281355
140 Br5 Ryd(8p) 0.000000443 - 12.585146790
141 Br5 Ryd(9p) 0.000000002 - 284.496548302
142 Br5 Cor(3d) 1.999863014 - -2.627171850
143 Br5 Ryd(4d) 0.001669463 - 0.938848664
144 Br5 Ryd(5d) 0.000102505 - 1.939138500
145 Br5 Ryd(6d) 0.000002475 - 6.140471488
146 Br5 Cor(3d) 1.999950872 - -2.625987776
147 Br5 Ryd(4d) 0.000750967 - 0.793705651
148 Br5 Ryd(5d) 0.000027271 - 1.856277362
149 Br5 Ryd(6d) 0.000001924 - 6.111543107
150 Br5 Cor(3d) 1.999985912 - -2.617774591
151 Br5 Ryd(4d) 0.000356658 - 0.672053201
152 Br5 Ryd(5d) 0.000038977 - 1.673544730
153 Br5 Ryd(6d) 0.000000439 - 6.111479920
154 Br5 Cor(3d) 1.999858723 - -2.627170186
155 Br5 Ryd(4d) 0.002036529 - 0.934804291
156 Br5 Ryd(5d) 0.000037358 - 1.914687101
157 Br5 Ryd(6d) 0.000002593 - 6.149367851
158 Br5 Cor(3d) 1.999911097 - -2.620039765
159 Br5 Ryd(4d) 0.000950779 - 0.774603950
160 Br5 Ryd(5d) 0.000049001 - 1.780226824
161 Br5 Ryd(6d) 0.000001533 - 6.134281551
162 H6 Val(1S) 0.759866044 - 0.006000286
163 H6 Ryd(2S) 0.001476281 - 0.559343096
164 H6 Ryd(3S) 0.000143333 - 2.216237890
165 H6 Ryd(2p) 0.000201341 - 1.947577296
166 H6 Ryd(2p) 0.000151646 - 2.228459475
167 H6 Ryd(2p) 0.000226486 - 2.471100028
168 H7 Val(1S) 0.759866044 - 0.006000286
169 H7 Ryd(2S) 0.001476281 - 0.559343096
170 H7 Ryd(3S) 0.000143333 - 2.216237890
171 H7 Ryd(2p) 0.000201341 - 1.947577296
172 H7 Ryd(2p) 0.000151646 - 2.228459475
173 H7 Ryd(2p) 0.000226486 - 2.471100028
174 O8 Cor(1S) 1.999728271 - -18.856181817
175 O8 Val(2S) 1.697865973 - -0.912126883
176 O8 Ryd(3S) 0.000782171 - 1.416161357
177 O8 Ryd(4S) 0.000190316 - 1.476206427
178 O8 Ryd(5S) 0.000000248 - 49.617505731
179 O8 Val(2p) 1.829027208 - -0.281257335
180 O8 Ryd(3p) 0.002509400 - 0.698821847
181 O8 Ryd(4p) 0.000118254 - 1.083339411
182 O8 Ryd(5p) 0.000009595 - 5.047449820
183 O8 Val(2p) 1.585117228 - -0.323405795
184 O8 Ryd(3p) 0.001045915 - 0.620905445
185 O8 Ryd(4p) 0.000081641 - 1.448847261
186 O8 Ryd(5p) 0.000086200 - 5.351592828
187 O8 Val(2p) 1.438433094 - -0.270026373
188 O8 Ryd(3p) 0.000950261 - 0.574862025
189 O8 Ryd(4p) 0.000048618 - 0.994296514
190 O8 Ryd(5p) 0.000012872 - 4.857376589
191 O8 Ryd(3d) 0.006861441 - 1.797906027
192 O8 Ryd(4d) 0.000087187 - 6.978883803
193 O8 Ryd(3d) 0.000226301 - 1.477991749
194 O8 Ryd(4d) 0.000003811 - 6.730862011
195 O8 Ryd(3d) 0.006198121 - 1.602553886
196 O8 Ryd(4d) 0.000041892 - 6.867617822
197 O8 Ryd(3d) 0.007218018 - 2.003852127
198 O8 Ryd(4d) 0.000031064 - 6.979082122
199 O8 Ryd(3d) 0.002439217 - 1.703635196
200 O8 Ryd(4d) 0.000008445 - 6.849086256
201 H9 Val(1S) 0.811355096 - -0.002919201
202 H9 Ryd(2S) 0.000273091 - 0.727448866
203 H9 Ryd(3S) 0.000111533 - 1.973647741
204 H9 Ryd(2p) 0.000333342 - 2.496448872
205 H9 Ryd(2p) 0.000280806 - 2.117352191
206 H9 Ryd(2p) 0.000101813 - 1.795377978
207 H10 Val(1S) 0.809789698 - -0.000667591
208 H10 Ryd(2S) 0.000722639 - 0.728682345
209 H10 Ryd(3S) 0.000106240 - 2.022166664
210 H10 Ryd(2p) 0.000158927 - 1.865169942
211 H10 Ryd(2p) 0.000220026 - 2.176889386
212 H10 Ryd(2p) 0.000384087 - 2.444327865
213 H11 Val(1S) 0.809789698 - -0.000667591
214 H11 Ryd(2S) 0.000722639 - 0.728682345
215 H11 Ryd(3S) 0.000106240 - 2.022166664
216 H11 Ryd(2p) 0.000158927 - 1.865169942
217 H11 Ryd(2p) 0.000220026 - 2.176889386
218 H11 Ryd(2p) 0.000384087 - 2.444327865

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(20.86%)p3.79(78.99%)d0.01(0.15%) 0.618622484 - -0.100048832
2 BD(1)O2(C1) 2s(28.02%)p2.56(71.76%)d0.01(0.22%) 1.387578010 - -0.499834745
3 BD(1)C1(H9) 1s(25.87%)p2.86(74.07%)d0.00(0.06%) 1.189558304 - -0.172210008
4 BD(1)H9(C1) 9s(99.94%)p0.00(0.06%) 0.811822598 - -0.001467416
5 BD(1)C1(H10) 1s(26.72%)p2.74(73.22%)d0.00(0.06%) 1.197388910 - -0.178627674
6 BD(1)H10(C1) 10s(99.95%)p0.00(0.05%) 0.810223596 - 0.001289250
7 BD(1)C1(H11) 1s(26.72%)p2.74(73.22%)d0.00(0.06%) 1.197388910 - -0.178627674
8 BD(1)H11(C1) 11s(99.95%)p0.00(0.05%) 0.810223596 - 0.001289250
9 BD(1)O2(C3) 2s(32.56%)p2.06(67.16%)d0.01(0.28%) 1.405236713 - -0.527979800
10 BD(1)C3(O2) 3s(27.95%)p2.57(71.90%)d0.01(0.15%) 0.693449221 - -0.073306601
11 BD(1)C3(C4) 3s(37.25%)p1.68(62.70%)d0.00(0.05%) 1.001411190 - -0.169141113
12 BD(1)C4(C3) 4s(28.92%)p2.45(70.87%)d0.01(0.21%) 1.058244915 - -0.188345357
13 BD(1)C3(O8) 3s(34.79%)p1.87(65.10%)d0.00(0.10%) 0.710160689 - 0.009035276
14 BD(1)O8(C3) 8s(41.83%)p1.38(57.61%)d0.01(0.56%) 1.309508262 - -0.518018549
15 BD(2)C3(O8) 3s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.761157972 - -0.147893694
16 BD(2)O8(C3) 8s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.444750899 - -0.272620114
17 BD(1)C4(Br5) 4s(19.59%)p4.08(80.02%)d0.02(0.39%) 0.992648654 - -0.284061816
18 BD(1)Br5(C4) 5s(11.43%)p7.72(88.23%)d0.03(0.34%) 1.006570327 - -0.279737025
19 BD(1)C4(H6) 4s(25.77%)p2.88(74.12%)d0.00(0.11%) 1.231614115 - -0.200005379
20 BD(1)H6(C4) 6s(99.97%)p0.00(0.03%) 0.760062465 - 0.008363440
21 BD(1)C4(H7) 4s(25.77%)p2.88(74.12%)d0.00(0.11%) 1.231614115 - -0.200005379
22 BD(1)H7(C4) 7s(99.97%)p0.00(0.03%) 0.760062465 - 0.008363440
23 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999240583 - -10.115820422
24 CR(1)O2 s(100.00%) 1.999718083 - -18.991461208
25 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999365235 - -10.205845259
26 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999020501 - -10.129571988
27 CR(1)Br5 s(100.00%) 1.999999998 - -481.603767799
28 CR(2)Br5 s(100.00%) 1.999999910 - -60.626794573
29 CR(3)Br5 s(100.00%)p0.00(0.00%) 1.999844161 - -11.423702055
30 CR(4)Br5 s(0.00%)p1.00(100.00%) 1.999999858 - -56.083735361
31 CR(5)Br5 s(0.00%)p1.00(100.00%) 1.999927544 - -6.717316922
32 CR(6)Br5 s(0.00%)p1.00(100.00%) 1.999999940 - -56.080605691
33 CR(7)Br5 s(0.00%)p1.00(100.00%) 1.999983817 - -6.708986225
34 CR(8)Br5 s(0.00%)p1.00(100.00%) 1.999999974 - -56.080120893
35 CR(9)Br5 s(0.00%)p1.00(100.00%) 1.999988388 - -6.707752155
36 CR(10)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999863946 - -2.627172417
37 CR(11)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999950615 - -2.625988163
38 CR(12)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999985860 - -2.617774668
39 CR(13)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999858708 - -2.627170453
40 CR(14)Br5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999911086 - -2.620039785
41 CR(1)O8 s(100.00%)p0.00(0.00%) 1.999726358 - -18.857699278
42 LP(1)O2 s(39.40%)p1.53(60.46%)d0.00(0.13%) 1.963232731 - -0.595311603
43 LP(2)O2 s(0.00%)p1.00(99.83%)d0.00(0.17%) 1.798929497 - -0.349573621
44 LP(1)Br5 s(88.51%)p0.13(11.49%)d0.00(0.00%) 1.998035420 - -0.947432181
45 LP(2)Br5 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.980334973 - -0.297310249
46 LP(3)Br5 s(0.25%)p99.99(99.73%)d0.06(0.01%) 1.972955261 - -0.296459877
47 LP(1)O8 s(58.12%)p0.72(41.77%)d0.00(0.11%) 1.978664742 - -0.713285397
48 LP(2)O8 s(0.00%)p1.00(99.64%)d0.00(0.36%) 1.840970759 - -0.283696574
49 RY*(1)C1 s(21.60%)p2.99(64.56%)d0.64(13.83%) 0.003294124 - 0.965950388
50 RY*(2)C1 s(5.78%)p15.93(92.03%)d0.38(2.19%) 0.001643398 - 0.929694849
51 RY*(3)C1 s(0.00%)p1.00(24.11%)d3.15(75.89%) 0.001099533 - 1.664466335
52 RY*(4)C1 s(6.08%)p8.62(52.42%)d6.82(41.50%) 0.000493981 - 1.313099849
53 RY*(5)C1 s(42.48%)p0.71(29.95%)d0.65(27.57%) 0.000343454 - 1.177958258
54 RY*(6)C1 s(0.00%)p1.00(47.89%)d1.09(52.11%) 0.000092403 - 1.585983127
55 RY*(7)C1 s(4.86%)p7.61(36.99%)d11.97(58.15%) 0.000033281 - 3.106478278
56 RY*(8)C1 s(0.00%)p1.00(40.60%)d1.46(59.40%) 0.000025698 - 1.289117364
57 RY*(9)C1 s(12.20%)p5.70(69.53%)d1.50(18.27%) 0.000020884 - 1.094820614
58 RY*(10)C1 s(1.02%)p95.59(97.50%)d1.45(1.48%) 0.000001926 - 2.585746353
59 RY*(11)C1 s(0.00%)p1.00(92.54%)d0.08(7.46%) 0.000000880 - 0.607081982
60 RY*(12)C1 s(0.00%)p1.00(91.97%)d0.09(8.03%) 0.000000041 - 2.843303609
61 RY*(13)C1 s(26.53%)p0.54(14.46%)d2.22(59.01%) 0.000000975 - 1.969688480
62 RY*(14)C1 s(1.35%)p0.59(0.79%)d72.33(97.85%) 0.000001224 - 2.535761771
63 RY*(15)C1 s(61.26%)p0.55(33.94%)d0.08(4.80%) 0.000004004 - 0.567268994
64 RY*(16)C1 s(97.43%)p0.01(0.89%)d0.02(1.68%) 0.000000150 - 22.866002491
65 RY*(17)C1 s(0.00%)p1.00(2.05%)d47.80(97.95%) 0.000000140 - 3.038664560
66 RY*(18)C1 s(0.00%)p1.00(0.92%)d99.99(99.08%) 0.000000104 - 2.387850099
67 RY*(19)C1 s(11.56%)p3.04(35.09%)d4.62(53.35%) 0.000002641 - 1.703660951
68 RY*(20)C1 s(4.96%)p11.04(54.76%)d8.12(40.27%) 0.000001037 - 2.597357368
69 RY*(21)C1 s(2.12%)p6.11(12.94%)d40.11(84.94%) 0.000001454 - 2.276763316
70 RY*(22)C1 s(0.61%)p7.51(4.56%)d99.99(94.83%) 0.000001837 - 2.523025215
71 RY*(1)O2 s(19.50%)p3.85(74.99%)d0.28(5.51%) 0.002791778 - 0.862910717
72 RY*(2)O2 s(0.00%)p1.00(96.32%)d0.04(3.68%) 0.002746211 - 0.605357844
73 RY*(3)O2 s(11.51%)p6.01(69.22%)d1.67(19.27%) 0.001353208 - 1.371825276
74 RY*(4)O2 s(36.14%)p1.42(51.37%)d0.35(12.48%) 0.000497781 - 1.843252994
75 RY*(5)O2 s(54.61%)p0.62(33.69%)d0.21(11.69%) 0.000303718 - 1.430589213
76 RY*(6)O2 s(0.00%)p1.00(35.84%)d1.79(64.16%) 0.000194720 - 2.449688264
77 RY*(7)O2 s(4.79%)p4.60(22.07%)d15.26(73.13%) 0.000109560 - 2.497879851
78 RY*(8)O2 s(12.61%)p2.49(31.37%)d4.44(56.01%) 0.000114966 - 2.352410506
79 RY*(9)O2 s(0.00%)p1.00(26.62%)d2.76(73.38%) 0.000074608 - 4.343655954
80 RY*(10)O2 s(20.83%)p2.13(44.32%)d1.67(34.85%) 0.000053765 - 2.140932721
81 RY*(11)O2 s(2.25%)p3.20(7.21%)d40.17(90.54%) 0.000015910 - 1.876472998
82 RY*(12)O2 s(0.00%)p1.00(99.28%)d0.01(0.72%) 0.000000019 - 4.914185405
83 RY*(13)O2 s(16.60%)p4.29(71.23%)d0.73(12.17%) 0.000005213 - 1.119853593
84 RY*(14)O2 s(16.53%)p0.78(12.93%)d4.27(70.54%) 0.000001895 - 5.208374104
85 RY*(15)O2 s(0.00%)p1.00(35.88%)d1.79(64.12%) 0.000001961 - 1.248839562
86 RY*(16)O2 s(1.18%)p78.98(92.87%)d5.07(5.96%) 0.000006593 - 4.666966044
87 RY*(17)O2 s(0.00%)p1.00(5.26%)d18.02(94.74%) 0.000000281 - 2.597049091
88 RY*(18)O2 s(0.00%)p1.00(0.97%)d99.99(99.03%) 0.000000001 - 6.679528532
89 RY*(19)O2 s(2.16%)p38.90(83.99%)d6.42(13.85%) 0.000009953 - 4.753172607
90 RY*(20)O2 s(0.54%)p9.39(5.04%)d99.99(94.43%) 0.000000257 - 5.860538509
91 RY*(21)O2 s(99.88%)p0.00(0.03%)d0.00(0.09%) 0.000000057 - 49.519555725
92 RY*(22)O2 s(0.87%)p0.34(0.30%)d99.99(98.83%) 0.000000150 - 6.824158621
93 RY*(1)C3 s(8.11%)p11.27(91.43%)d0.06(0.46%) 0.019827358 - 1.007628602
94 RY*(2)C3 s(4.32%)p17.53(75.70%)d4.63(19.98%) 0.005882199 - 1.607812672
95 RY*(3)C3 s(12.32%)p1.36(16.80%)d5.75(70.88%) 0.002450302 - 2.665340711
96 RY*(4)C3 s(0.00%)p1.00(8.26%)d11.10(91.74%) 0.002290087 - 2.442777917
97 RY*(5)C3 s(13.51%)p3.19(43.10%)d3.21(43.39%) 0.001773636 - 1.474220680
98 RY*(6)C3 s(0.00%)p1.00(73.52%)d0.36(26.48%) 0.001522118 - 0.990040481
99 RY*(7)C3 s(62.81%)p0.45(28.20%)d0.14(8.99%) 0.000441978 - 1.142211461
100 RY*(8)C3 s(11.42%)p6.71(76.70%)d1.04(11.88%) 0.000315292 - 1.491792514
101 RY*(9)C3 s(0.00%)p1.00(38.33%)d1.61(61.67%) 0.000149114 - 1.204012196
102 RY*(10)C3 s(19.08%)p2.26(43.15%)d1.98(37.78%) 0.000150849 - 4.307601948
103 RY*(11)C3 s(37.43%)p0.96(35.78%)d0.72(26.79%) 0.000063096 - 8.857673616
104 RY*(12)C3 s(19.65%)p2.26(44.44%)d1.83(35.90%) 0.000021894 - 3.061288557
105 RY*(13)C3 s(17.48%)p0.71(12.45%)d4.01(70.07%) 0.000030808 - 5.141473231
106 RY*(14)C3 s(14.65%)p0.97(14.14%)d4.86(71.21%) 0.000001153 - 2.393611327
107 RY*(15)C3 s(0.00%)p1.00(74.18%)d0.35(25.82%) 0.000001384 - 0.844558280
108 RY*(16)C3 s(0.00%)p1.00(6.63%)d14.08(93.37%) 0.000006574 - 2.718676325
109 RY*(17)C3 s(0.00%)p1.00(98.67%)d0.01(1.33%) 0.000000954 - 2.687311009
110 RY*(18)C3 s(0.00%)p1.00(0.58%)d99.99(99.42%) 0.000006302 - 2.812597947
111 RY*(19)C3 s(0.64%)p99.99(98.49%)d1.37(0.88%) 0.000005769 - 1.898253166
112 RY*(20)C3 s(6.98%)p2.01(14.05%)d11.32(78.97%) 0.000005038 - 4.028936038
113 RY*(21)C3 s(49.83%)p0.10(5.05%)d0.91(45.12%) 0.000001290 - 7.698241401
114 RY*(22)C3 s(21.78%)p0.04(0.80%)d3.55(77.42%) 0.000004225 - 3.558832985
115 RY*(1)C4 s(3.48%)p21.70(75.57%)d6.02(20.95%) 0.004823082 - 0.562817728
116 RY*(2)C4 s(0.00%)p1.00(25.57%)d2.91(74.43%) 0.002878439 - 0.720725192
117 RY*(3)C4 s(1.49%)p50.74(75.54%)d15.43(22.97%) 0.002835231 - 0.849866505
118 RY*(4)C4 s(3.02%)p11.07(33.44%)d21.04(63.54%) 0.001388197 - 0.741187768
119 RY*(5)C4 s(24.95%)p2.60(64.95%)d0.40(10.10%) 0.000821641 - 0.737805739
120 RY*(6)C4 s(74.35%)p0.33(24.22%)d0.02(1.43%) 0.000410417 - 0.945403494
121 RY*(7)C4 s(0.00%)p1.00(31.89%)d2.14(68.11%) 0.000293980 - 1.448086828
122 RY*(8)C4 s(0.00%)p1.00(79.54%)d0.26(20.46%) 0.000230692 - 1.016591017
123 RY*(9)C4 s(0.67%)p65.58(43.65%)d83.67(55.68%) 0.000130900 - 1.348541118
124 RY*(10)C4 s(43.33%)p0.56(24.12%)d0.75(32.55%) 0.000076290 - 1.151040150
125 RY*(11)C4 s(3.51%)p20.71(72.65%)d6.80(23.84%) 0.000032995 - 1.009224493
126 RY*(12)C4 s(41.06%)p0.45(18.35%)d0.99(40.59%) 0.000014283 - 1.131902556
127 RY*(13)C4 s(3.15%)p24.81(78.07%)d5.97(18.78%) 0.000011457 - 3.106602975
128 RY*(14)C4 s(0.57%)p1.98(1.13%)d99.99(98.29%) 0.000001009 - 3.460790461
129 RY*(15)C4 s(2.63%)p29.33(77.13%)d7.70(20.24%) 0.000004854 - 2.394701847
130 RY*(16)C4 s(0.00%)p1.00(8.48%)d10.79(91.52%) 0.000001439 - 2.980838782
131 RY*(17)C4 s(96.88%)p0.03(2.87%)d0.00(0.24%) 0.000000041 - 22.828174983
132 RY*(18)C4 s(0.00%)p1.00(6.32%)d14.83(93.68%) 0.000000273 - 2.960018768
133 RY*(19)C4 s(0.00%)p1.00(77.10%)d0.30(22.90%) 0.000002052 - 2.309584901
134 RY*(20)C4 s(0.78%)p3.36(2.61%)d99.99(96.62%) 0.000005887 - 3.295448162
135 RY*(21)C4 s(0.00%)p1.00(71.24%)d0.40(28.76%) 0.000007396 - 1.064368836
136 RY*(22)C4 s(0.09%)p69.41(6.43%)d99.99(93.48%) 0.000002104 - 3.281580616
137 RY*(1)Br5 s(0.00%)p1.00(45.19%)d1.21(54.81%) 0.001646440 - 0.600142531
138 RY*(2)Br5 s(3.24%)p16.56(53.72%)d13.26(43.04%) 0.001347945 - 0.627427343
139 RY*(3)Br5 s(14.55%)p1.11(16.21%)d4.76(69.24%) 0.000628343 - 0.650981271
140 RY*(4)Br5 s(48.13%)p0.60(28.80%)d0.48(23.07%) 0.000381048 - 0.484613491
141 RY*(5)Br5 s(0.00%)p1.00(20.92%)d3.78(79.08%) 0.000141299 - 0.458467379
142 RY*(6)Br5 s(7.46%)p8.38(62.50%)d4.03(30.04%) 0.000131270 - 0.620129092
143 RY*(7)Br5 s(11.29%)p5.55(62.71%)d2.30(26.00%) 0.000070205 - 0.706382659
144 RY*(8)Br5 s(0.00%)p1.00(50.84%)d0.97(49.16%) 0.000050351 - 0.868430243
145 RY*(9)Br5 s(19.48%)p3.51(68.44%)d0.62(12.07%) 0.000026986 - 0.792568608
146 RY*(10)Br5 s(9.67%)p4.09(39.50%)d5.26(50.83%) 0.000013727 - 0.871808871
147 RY*(11)Br5 s(97.08%)p0.03(2.54%)d0.00(0.38%) 0.000000300 - 14.790881552
148 RY*(12)Br5 s(99.89%)p0.00(0.10%)d0.00(0.01%) 0.000000047 - 95.216259634
149 RY*(13)Br5 s(0.57%)p99.99(98.95%)d0.85(0.48%) 0.000002097 - 2.210700608
150 RY*(14)Br5 s(0.02%)p99.99(99.82%)d7.09(0.15%) 0.000000070 - 12.518299703
151 RY*(15)Br5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.497598379
152 RY*(16)Br5 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 964.783142349
153 RY*(17)Br5 s(0.00%)p1.00(79.45%)d0.26(20.55%) 0.000002161 - 0.315153489
154 RY*(18)Br5 s(0.00%)p1.00(89.78%)d0.11(10.22%) 0.000000208 - 1.986333196
155 RY*(19)Br5 s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.000000179 - 12.549651409
156 RY*(20)Br5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000001 - 284.481953368
157 RY*(21)Br5 s(13.80%)p0.23(3.22%)d6.01(82.98%) 0.000002107 - 1.640238940
158 RY*(22)Br5 s(1.28%)p12.88(16.56%)d63.94(82.16%) 0.000001382 - 1.731504544
159 RY*(23)Br5 s(0.00%)p1.00(0.22%)d99.99(99.78%) 0.000000250 - 6.150730230
160 RY*(24)Br5 s(19.59%)p2.12(41.62%)d1.98(38.79%) 0.000009179 - 0.715393509
161 RY*(25)Br5 s(0.00%)p1.00(8.07%)d11.39(91.93%) 0.000000485 - 1.824069416
162 RY*(26)Br5 s(0.00%)p1.00(0.43%)d99.99(99.57%) 0.000000151 - 6.026395817
163 RY*(27)Br5 s(3.35%)p26.74(89.50%)d2.14(7.15%) 0.000005464 - 2.111325940
164 RY*(28)Br5 s(0.00%)p1.00(5.31%)d17.83(94.69%) 0.000000072 - 1.841529756
165 RY*(29)Br5 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000095 - 6.096914451
166 RY*(30)Br5 s(0.01%)p1.00(99.44%)d0.01(0.55%) 0.000000389 - 12.528340556
167 RY*(31)Br5 s(32.76%)p0.24(7.94%)d1.81(59.30%) 0.000002928 - 1.544405470
168 RY*(32)Br5 s(0.05%)p11.16(0.55%)d99.99(99.40%) 0.000000298 - 6.090474909
169 RY*(33)Br5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000004 - 284.515052278
170 RY*(34)Br5 s(17.55%)p0.46(8.12%)d4.23(74.32%) 0.000001879 - 1.376258801
171 RY*(35)Br5 s(0.02%)p3.77(0.08%)d99.99(99.89%) 0.000000224 - 6.129675477
172 RY*(1)H6 s(93.53%)p0.07(6.47%) 0.001578245 - 0.683958133
173 RY*(2)H6 s(75.26%)p0.33(24.74%) 0.000156097 - 2.224409205
174 RY*(3)H6 s(16.07%)p5.22(83.93%) 0.000139700 - 1.968048467
175 RY*(4)H6 s(8.40%)p10.91(91.60%) 0.000090963 - 1.967346785
176 RY*(5)H6 s(6.76%)p13.79(93.24%) 0.000037659 - 2.576592041
177 RY*(1)H7 s(93.53%)p0.07(6.47%) 0.001578245 - 0.683958133
178 RY*(2)H7 s(75.26%)p0.33(24.74%) 0.000156097 - 2.224409205
179 RY*(3)H7 s(16.07%)p5.22(83.93%) 0.000139700 - 1.968048467
180 RY*(4)H7 s(8.40%)p10.91(91.60%) 0.000090963 - 1.967346785
181 RY*(5)H7 s(6.76%)p13.79(93.24%) 0.000037659 - 2.576592041
182 RY*(1)O8 s(0.58%)p99.99(97.04%)d4.07(2.38%) 0.002739757 - 0.765512579
183 RY*(2)O8 s(0.00%)p1.00(91.01%)d0.10(8.99%) 0.001034091 - 0.873790213
184 RY*(3)O8 s(59.61%)p0.52(31.12%)d0.16(9.27%) 0.000671104 - 2.475428983
185 RY*(4)O8 s(43.31%)p1.10(47.75%)d0.21(8.95%) 0.000517702 - 0.637167923
186 RY*(5)O8 s(4.95%)p1.86(9.23%)d17.34(85.82%) 0.000161968 - 2.573925109
187 RY*(6)O8 s(2.84%)p9.78(27.75%)d24.47(69.41%) 0.000147310 - 1.719571127
188 RY*(7)O8 s(0.00%)p1.00(31.79%)d2.15(68.21%) 0.000116987 - 1.400412009
189 RY*(8)O8 s(9.59%)p7.88(75.53%)d1.55(14.88%) 0.000045880 - 1.379437479
190 RY*(9)O8 s(5.75%)p15.45(88.83%)d0.94(5.42%) 0.000025455 - 1.839097970
191 RY*(10)O8 s(0.87%)p14.41(12.53%)d99.63(86.60%) 0.000018768 - 1.709963042
192 RY*(11)O8 s(0.00%)p1.00(70.08%)d0.43(29.92%) 0.000005334 - 1.186729700
193 RY*(12)O8 s(0.00%)p1.00(97.86%)d0.02(2.14%) 0.000000966 - 4.873534787
194 RY*(13)O8 s(44.46%)p0.16(7.13%)d1.09(48.41%) 0.000001959 - 3.468889401
195 RY*(14)O8 s(26.87%)p0.40(10.74%)d2.32(62.39%) 0.000003225 - 4.034502704
196 RY*(15)O8 s(99.71%)p0.00(0.20%)d0.00(0.09%) 0.000000015 - 49.523702648
197 RY*(16)O8 s(0.00%)p1.00(0.96%)d99.99(99.04%) 0.000000139 - 6.638313232
198 RY*(17)O8 s(0.00%)p1.00(5.61%)d16.82(94.39%) 0.000001710 - 1.541156245
199 RY*(18)O8 s(0.00%)p1.00(3.11%)d31.13(96.89%) 0.000004844 - 6.594218152
200 RY*(19)O8 s(1.19%)p78.29(93.29%)d4.63(5.52%) 0.000002460 - 4.554013352
201 RY*(20)O8 s(0.18%)p10.99(1.99%)d99.99(97.83%) 0.000000495 - 6.644663055
202 RY*(21)O8 s(0.07%)p99.99(97.67%)d31.19(2.26%) 0.000001321 - 4.984046894
203 RY*(22)O8 s(0.06%)p2.88(0.19%)d99.99(99.75%) 0.000000254 - 6.763081365
204 RY*(1)H9 s(88.87%)p0.13(11.13%) 0.000294838 - 0.823689589
205 RY*(2)H9 s(68.60%)p0.46(31.40%) 0.000131843 - 2.218430621
206 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000101813 - 1.795377978
207 RY*(4)H9 s(41.72%)p1.40(58.28%) 0.000076649 - 1.619713924
208 RY*(5)H9 s(0.86%)p99.99(99.14%) 0.000027941 - 2.651611750
209 RY*(1)H10 s(98.23%)p0.02(1.77%) 0.000735938 - 0.749812886
210 RY*(2)H10 s(15.21%)p5.58(84.79%) 0.000180580 - 1.919911554
211 RY*(3)H10 s(26.30%)p2.80(73.70%) 0.000130374 - 1.967289484
212 RY*(4)H10 s(55.20%)p0.81(44.80%) 0.000081989 - 1.953449121
213 RY*(5)H10 s(5.12%)p18.54(94.88%) 0.000029142 - 2.644816316
214 RY*(1)H11 s(98.23%)p0.02(1.77%) 0.000735938 - 0.749812886
215 RY*(2)H11 s(15.21%)p5.58(84.79%) 0.000180580 - 1.919911554
216 RY*(3)H11 s(26.30%)p2.80(73.70%) 0.000130374 - 1.967289484
217 RY*(4)H11 s(55.20%)p0.81(44.80%) 0.000081989 - 1.953449121
218 RY*(5)H11 s(5.12%)p18.54(94.88%) 0.000029142 - 2.644816316

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1, 2 1.989263158 - -0.833199350
2 BD(1)C1-H9 3, 4 1.992733821 - -0.546763428
3 BD(1)C1-H10 5, 6 1.994881836 - -0.546383274
4 BD(1)C1-H11 7, 8 1.994881836 - -0.546383274
5 BD(1)O2-C3 9, 10 1.991570703 - -0.940622421
6 BD(1)C3-C4 11, 12 1.982624543 - -0.690870847
7 BD(1)C3-O8 13, 14 1.997486531 - -1.125549870
8 BD(2)C3-O8 15, 16 1.990985216 - -0.409003380
9 BD(1)C4-Br5 17, 18 1.987093912 - -0.613293738
10 BD(1)C4-H6 19, 20 1.976305775 - -0.558719171
11 BD(1)C4-H7 21, 22 1.976305775 - -0.558719171
12 CR(1)C1 23 1.999240583 - -10.115820422
13 CR(1)O2 24 1.999718083 - -18.991461208
14 CR(1)C3 25 1.999365235 - -10.205845259
15 CR(1)C4 26 1.999020501 - -10.129571988
16 CR(1)Br5 27 1.999999998 - -481.603767799
17 CR(2)Br5 28 1.999999910 - -60.626794573
18 CR(3)Br5 29 1.999844161 - -11.423702055
19 CR(4)Br5 30 1.999999858 - -56.083735361
20 CR(5)Br5 31 1.999927544 - -6.717316922
21 CR(6)Br5 32 1.999999940 - -56.080605691
22 CR(7)Br5 33 1.999983817 - -6.708986225
23 CR(8)Br5 34 1.999999974 - -56.080120893
24 CR(9)Br5 35 1.999988388 - -6.707752155
25 CR(10)Br5 36 1.999863946 - -2.627172417
26 CR(11)Br5 37 1.999950614 - -2.625988161
27 CR(12)Br5 38 1.999985860 - -2.617774668
28 CR(13)Br5 39 1.999858708 - -2.627170453
29 CR(14)Br5 40 1.999911086 - -2.620039785
30 CR(1)O8 41 1.999726357 - -18.857699268
31 LP(1)O2 42 1.963232731 - -0.595311603
32 LP(2)O2 43 1.798929497 - -0.349573621
33 LP(1)Br5 44 1.998035420 - -0.947432181
34 LP(2)Br5 45 1.980334972 - -0.297310249
35 LP(3)Br5 46 1.972955261 - -0.296459877
36 LP(1)O8 47 1.978664741 - -0.713285397
37 LP(2)O8 48 1.840970759 - -0.283696574
38 RY*(1)C1 49 0.003294124 - 0.965950388
39 RY*(2)C1 50 0.001643398 - 0.929694849
40 RY*(3)C1 51 0.001099533 - 1.664466335
41 RY*(4)C1 52 0.000493981 - 1.313099849
42 RY*(5)C1 53 0.000343454 - 1.177958258
43 RY*(6)C1 54 0.000092403 - 1.585983127
44 RY*(7)C1 55 0.000033281 - 3.106478278
45 RY*(8)C1 56 0.000025698 - 1.289117364
46 RY*(9)C1 57 0.000020884 - 1.094820614
47 RY*(10)C1 58 0.000001926 - 2.585746353
48 RY*(11)C1 59 0.000000880 - 0.607081982
49 RY*(12)C1 60 0.000000041 - 2.843303609
50 RY*(13)C1 61 0.000000975 - 1.969688480
51 RY*(14)C1 62 0.000001224 - 2.535761771
52 RY*(15)C1 63 0.000004004 - 0.567268994
53 RY*(16)C1 64 0.000000150 - 22.866002491
54 RY*(17)C1 65 0.000000140 - 3.038664560
55 RY*(18)C1 66 0.000000104 - 2.387850099
56 RY*(19)C1 67 0.000002641 - 1.703660951
57 RY*(20)C1 68 0.000001037 - 2.597357368
58 RY*(21)C1 69 0.000001454 - 2.276763316
59 RY*(22)C1 70 0.000001837 - 2.523025215
60 RY*(1)O2 71 0.002791778 - 0.862910717
61 RY*(2)O2 72 0.002746211 - 0.605357844
62 RY*(3)O2 73 0.001353208 - 1.371825276
63 RY*(4)O2 74 0.000497781 - 1.843252994
64 RY*(5)O2 75 0.000303718 - 1.430589213
65 RY*(6)O2 76 0.000194720 - 2.449688264
66 RY*(7)O2 77 0.000109560 - 2.497879851
67 RY*(8)O2 78 0.000114966 - 2.352410506
68 RY*(9)O2 79 0.000074608 - 4.343655954
69 RY*(10)O2 80 0.000053765 - 2.140932721
70 RY*(11)O2 81 0.000015910 - 1.876472998
71 RY*(12)O2 82 0.000000019 - 4.914185405
72 RY*(13)O2 83 0.000005213 - 1.119853593
73 RY*(14)O2 84 0.000001895 - 5.208374104
74 RY*(15)O2 85 0.000001961 - 1.248839562
75 RY*(16)O2 86 0.000006593 - 4.666966044
76 RY*(17)O2 87 0.000000281 - 2.597049091
77 RY*(18)O2 88 0.000000001 - 6.679528532
78 RY*(19)O2 89 0.000009953 - 4.753172607
79 RY*(20)O2 90 0.000000257 - 5.860538509
80 RY*(21)O2 91 0.000000057 - 49.519555725
81 RY*(22)O2 92 0.000000150 - 6.824158621
82 RY*(1)C3 93 0.019827358 - 1.007628602
83 RY*(2)C3 94 0.005882199 - 1.607812672
84 RY*(3)C3 95 0.002450302 - 2.665340711
85 RY*(4)C3 96 0.002290087 - 2.442777917
86 RY*(5)C3 97 0.001773636 - 1.474220680
87 RY*(6)C3 98 0.001522118 - 0.990040481
88 RY*(7)C3 99 0.000441978 - 1.142211461
89 RY*(8)C3 100 0.000315292 - 1.491792514
90 RY*(9)C3 101 0.000149114 - 1.204012196
91 RY*(10)C3 102 0.000150849 - 4.307601948
92 RY*(11)C3 103 0.000063096 - 8.857673616
93 RY*(12)C3 104 0.000021894 - 3.061288557
94 RY*(13)C3 105 0.000030808 - 5.141473231
95 RY*(14)C3 106 0.000001153 - 2.393611327
96 RY*(15)C3 107 0.000001384 - 0.844558280
97 RY*(16)C3 108 0.000006574 - 2.718676325
98 RY*(17)C3 109 0.000000954 - 2.687311009
99 RY*(18)C3 110 0.000006302 - 2.812597947
100 RY*(19)C3 111 0.000005769 - 1.898253166
101 RY*(20)C3 112 0.000005038 - 4.028936038
102 RY*(21)C3 113 0.000001290 - 7.698241401
103 RY*(22)C3 114 0.000004225 - 3.558832985
104 RY*(1)C4 115 0.004823082 - 0.562817728
105 RY*(2)C4 116 0.002878439 - 0.720725192
106 RY*(3)C4 117 0.002835231 - 0.849866505
107 RY*(4)C4 118 0.001388197 - 0.741187768
108 RY*(5)C4 119 0.000821641 - 0.737805739
109 RY*(6)C4 120 0.000410417 - 0.945403494
110 RY*(7)C4 121 0.000293980 - 1.448086828
111 RY*(8)C4 122 0.000230692 - 1.016591017
112 RY*(9)C4 123 0.000130900 - 1.348541118
113 RY*(10)C4 124 0.000076290 - 1.151040150
114 RY*(11)C4 125 0.000032995 - 1.009224493
115 RY*(12)C4 126 0.000014283 - 1.131902556
116 RY*(13)C4 127 0.000011457 - 3.106602975
117 RY*(14)C4 128 0.000001009 - 3.460790461
118 RY*(15)C4 129 0.000004854 - 2.394701847
119 RY*(16)C4 130 0.000001439 - 2.980838782
120 RY*(17)C4 131 0.000000041 - 22.828174983
121 RY*(18)C4 132 0.000000273 - 2.960018768
122 RY*(19)C4 133 0.000002052 - 2.309584901
123 RY*(20)C4 134 0.000005887 - 3.295448162
124 RY*(21)C4 135 0.000007396 - 1.064368836
125 RY*(22)C4 136 0.000002104 - 3.281580616
126 RY*(1)Br5 137 0.001646440 - 0.600142531
127 RY*(2)Br5 138 0.001347945 - 0.627427343
128 RY*(3)Br5 139 0.000628343 - 0.650981271
129 RY*(4)Br5 140 0.000381048 - 0.484613491
130 RY*(5)Br5 141 0.000141299 - 0.458467379
131 RY*(6)Br5 142 0.000131270 - 0.620129092
132 RY*(7)Br5 143 0.000070205 - 0.706382659
133 RY*(8)Br5 144 0.000050351 - 0.868430243
134 RY*(9)Br5 145 0.000026986 - 0.792568608
135 RY*(10)Br5 146 0.000013727 - 0.871808871
136 RY*(11)Br5 147 0.000000300 - 14.790881552
137 RY*(12)Br5 148 0.000000047 - 95.216259634
138 RY*(13)Br5 149 0.000002097 - 2.210700608
139 RY*(14)Br5 150 0.000000070 - 12.518299703
140 RY*(15)Br5 151 0.000000001 - 284.497598379
141 RY*(16)Br5 152 0.000000000 - 964.783142349
142 RY*(17)Br5 153 0.000002161 - 0.315153489
143 RY*(18)Br5 154 0.000000208 - 1.986333196
144 RY*(19)Br5 155 0.000000179 - 12.549651409
145 RY*(20)Br5 156 0.000000001 - 284.481953368
146 RY*(21)Br5 157 0.000002107 - 1.640238940
147 RY*(22)Br5 158 0.000001382 - 1.731504544
148 RY*(23)Br5 159 0.000000250 - 6.150730230
149 RY*(24)Br5 160 0.000009179 - 0.715393509
150 RY*(25)Br5 161 0.000000485 - 1.824069416
151 RY*(26)Br5 162 0.000000151 - 6.026395817
152 RY*(27)Br5 163 0.000005464 - 2.111325940
153 RY*(28)Br5 164 0.000000072 - 1.841529756
154 RY*(29)Br5 165 0.000000095 - 6.096914451
155 RY*(30)Br5 166 0.000000389 - 12.528340556
156 RY*(31)Br5 167 0.000002928 - 1.544405470
157 RY*(32)Br5 168 0.000000298 - 6.090474909
158 RY*(33)Br5 169 0.000000004 - 284.515052278
159 RY*(34)Br5 170 0.000001879 - 1.376258801
160 RY*(35)Br5 171 0.000000224 - 6.129675477
161 RY*(1)H6 172 0.001578245 - 0.683958133
162 RY*(2)H6 173 0.000156097 - 2.224409205
163 RY*(3)H6 174 0.000139700 - 1.968048467
164 RY*(4)H6 175 0.000090963 - 1.967346785
165 RY*(5)H6 176 0.000037659 - 2.576592041
166 RY*(1)H7 177 0.001578245 - 0.683958133
167 RY*(2)H7 178 0.000156097 - 2.224409205
168 RY*(3)H7 179 0.000139700 - 1.968048467
169 RY*(4)H7 180 0.000090963 - 1.967346785
170 RY*(5)H7 181 0.000037659 - 2.576592041
171 RY*(1)O8 182 0.002739757 - 0.765512579
172 RY*(2)O8 183 0.001034091 - 0.873790213
173 RY*(3)O8 184 0.000671104 - 2.475428983
174 RY*(4)O8 185 0.000517702 - 0.637167923
175 RY*(5)O8 186 0.000161968 - 2.573925109
176 RY*(6)O8 187 0.000147310 - 1.719571127
177 RY*(7)O8 188 0.000116987 - 1.400412009
178 RY*(8)O8 189 0.000045880 - 1.379437479
179 RY*(9)O8 190 0.000025455 - 1.839097970
180 RY*(10)O8 191 0.000018768 - 1.709963042
181 RY*(11)O8 192 0.000005334 - 1.186729700
182 RY*(12)O8 193 0.000000966 - 4.873534787
183 RY*(13)O8 194 0.000001959 - 3.468889401
184 RY*(14)O8 195 0.000003225 - 4.034502704
185 RY*(15)O8 196 0.000000015 - 49.523702648
186 RY*(16)O8 197 0.000000139 - 6.638313232
187 RY*(17)O8 198 0.000001710 - 1.541156245
188 RY*(18)O8 199 0.000004844 - 6.594218152
189 RY*(19)O8 200 0.000002460 - 4.554013352
190 RY*(20)O8 201 0.000000495 - 6.644663055
191 RY*(21)O8 202 0.000001321 - 4.984046894
192 RY*(22)O8 203 0.000000254 - 6.763081365
193 RY*(1)H9 204 0.000294838 - 0.823689589
194 RY*(2)H9 205 0.000131843 - 2.218430621
195 RY*(3)H9 206 0.000101813 - 1.795377978
196 RY*(4)H9 207 0.000076649 - 1.619713924
197 RY*(5)H9 208 0.000027941 - 2.651611750
198 RY*(1)H10 209 0.000735938 - 0.749812886
199 RY*(2)H10 210 0.000180580 - 1.919911554
200 RY*(3)H10 211 0.000130374 - 1.967289484
201 RY*(4)H10 212 0.000081989 - 1.953449121
202 RY*(5)H10 213 0.000029142 - 2.644816316
203 RY*(1)H11 214 0.000735938 - 0.749812886
204 RY*(2)H11 215 0.000180580 - 1.919911554
205 RY*(3)H11 216 0.000130374 - 1.967289484
206 RY*(4)H11 217 0.000081989 - 1.953449121
207 RY*(5)H11 218 0.000029142 - 2.644816316
208 BD*(1)C1-O2 0.016937336 - 0.233315773
209 BD*(1)C1-H9 0.008647080 - 0.373086004
210 BD*(1)C1-H10 0.012730671 - 0.369044849
211 BD*(1)C1-H11 0.012730671 - 0.369044849
212 BD*(1)O2-C3 0.107115230 - 0.339336020
213 BD*(1)C3-C4 0.077031560 - 0.333384378
214 BD*(1)C3-O8 0.022182421 - 0.616566597
215 BD*(2)C3-O8 0.214923656 - -0.011510428
216 BD*(1)C4-Br5 0.012125068 - 0.049494897
217 BD*(1)C4-H6 0.015370805 - 0.367077232
218 BD*(1)C4-H7 0.015370805 - 0.367077232

Quote

THE CAUTIOUS SELDOM ERR...CONFUCIUS