WebMO Job Summary

273855: C6H10 cyclohexene, 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 C6H10
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -234.718835784 Hartree
Dipole Moment 0.3549 Debye
Server class (274799)
CPU time 154.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.7313376 0.15782043456
b 4.5519929 0.15183813930
c 2.5520933 0.08512866925

Partial Charges

Atom Symbol Charge
1 C -0.266830  
2 C -0.059443  
3 C -0.059443  
4 C -0.266830  
5 C -0.157598  
6 C -0.157598  
7 H 0.097440  
8 H 0.097294  
9 H 0.097440  
10 H 0.097294  
11 H 0.111018  
12 H 0.102884  
13 H 0.075236  
14 H 0.075236  
15 H 0.111018  
16 H 0.102884  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.16684
2 - 2 - -10.16683
3 - 2 - -10.16337
4 - 2 - -10.16313
5 - 2 - -10.16206
6 - 2 - -10.16118
7 - 2 - -0.83299
8 - 2 - -0.74186
9 - 2 - -0.74149
10 - 2 - -0.62078
11 - 2 - -0.59934
12 - 2 - -0.51064
13 - 2 - -0.49456
14 - 2 - -0.44839
15 - 2 - -0.42765
16 - 2 - -0.4106
17 - 2 - -0.3911
18 - 2 - -0.38164
19 - 2 - -0.38029
20 - 2 - -0.32937
21 - 2 - -0.31968
22 - 2 - -0.30733
23 - 2 - -0.24475
24 - 0 - 0.00046
25 - 0 - 0.01453
26 - 0 - 0.02473
27 - 0 - 0.02663
28 - 0 - 0.02887
29 - 0 - 0.04553
30 - 0 - 0.04584
31 - 0 - 0.06404
32 - 0 - 0.06615
33 - 0 - 0.07417
34 - 0 - 0.09064
35 - 0 - 0.10056
36 - 0 - 0.10501
37 - 0 - 0.1079
38 - 0 - 0.1131
39 - 0 - 0.11919
40 - 0 - 0.11924
41 - 0 - 0.14159
42 - 0 - 0.14442
43 - 0 - 0.15755
44 - 0 - 0.16704
45 - 0 - 0.16966
46 - 0 - 0.18154
47 - 0 - 0.18648
48 - 0 - 0.19327
49 - 0 - 0.19764
50 - 0 - 0.20664
51 - 0 - 0.21863
52 - 0 - 0.22887
53 - 0 - 0.23108
54 - 0 - 0.23339
55 - 0 - 0.24801
56 - 0 - 0.25987
57 - 0 - 0.26282
58 - 0 - 0.26588
59 - 0 - 0.27718
60 - 0 - 0.29131
61 - 0 - 0.29202
62 - 0 - 0.32006
63 - 0 - 0.34457
64 - 0 - 0.3975
65 - 0 - 0.41438
66 - 0 - 0.42891
67 - 0 - 0.43738
68 - 0 - 0.46358
69 - 0 - 0.47308
70 - 0 - 0.48539
71 - 0 - 0.50612
72 - 0 - 0.52251
73 - 0 - 0.53464
74 - 0 - 0.53564
75 - 0 - 0.54605
76 - 0 - 0.55404
77 - 0 - 0.57259
78 - 0 - 0.58517
79 - 0 - 0.58618
80 - 0 - 0.62579
81 - 0 - 0.62667
82 - 0 - 0.63962
83 - 0 - 0.65016
84 - 0 - 0.6527
85 - 0 - 0.67173
86 - 0 - 0.68845
87 - 0 - 0.69089
88 - 0 - 0.70767
89 - 0 - 0.71785
90 - 0 - 0.72225
91 - 0 - 0.73783
92 - 0 - 0.74044
93 - 0 - 0.76048
94 - 0 - 0.76884
95 - 0 - 0.80593
96 - 0 - 0.81946
97 - 0 - 0.82695
98 - 0 - 0.86952
99 - 0 - 0.87322
100 - 0 - 0.90885
101 - 0 - 0.96156
102 - 0 - 0.97799
103 - 0 - 1.02081
104 - 0 - 1.02165
105 - 0 - 1.06827
106 - 0 - 1.0871
107 - 0 - 1.12372
108 - 0 - 1.16052
109 - 0 - 1.17021
110 - 0 - 1.17884
111 - 0 - 1.19373
112 - 0 - 1.2495
113 - 0 - 1.25505
114 - 0 - 1.25796
115 - 0 - 1.28353
116 - 0 - 1.30705
117 - 0 - 1.32052
118 - 0 - 1.33827
119 - 0 - 1.3709
120 - 0 - 1.37992
121 - 0 - 1.38743
122 - 0 - 1.3977
123 - 0 - 1.4198
124 - 0 - 1.48868
125 - 0 - 1.49262
126 - 0 - 1.53339
127 - 0 - 1.54659
128 - 0 - 1.65413
129 - 0 - 1.7107
130 - 0 - 1.72931
131 - 0 - 1.8024
132 - 0 - 1.81113
133 - 0 - 1.81539
134 - 0 - 1.86139
135 - 0 - 1.8925
136 - 0 - 1.94287
137 - 0 - 1.94642
138 - 0 - 1.99396
139 - 0 - 2.03841
140 - 0 - 2.13507
141 - 0 - 2.13847
142 - 0 - 2.15773
143 - 0 - 2.16474
144 - 0 - 2.22998
145 - 0 - 2.24254
146 - 0 - 2.27385
147 - 0 - 2.3252
148 - 0 - 2.3272
149 - 0 - 2.33629
150 - 0 - 2.35927
151 - 0 - 2.39496
152 - 0 - 2.40245
153 - 0 - 2.47416
154 - 0 - 2.49233
155 - 0 - 2.50292
156 - 0 - 2.58087
157 - 0 - 2.59616
158 - 0 - 2.67528
159 - 0 - 2.70303
160 - 0 - 2.72766
161 - 0 - 2.73357
162 - 0 - 2.76488
163 - 0 - 2.78665
164 - 0 - 2.79998
165 - 0 - 2.83363
166 - 0 - 2.8357
167 - 0 - 2.86542
168 - 0 - 2.91424
169 - 0 - 2.91883
170 - 0 - 2.99183
171 - 0 - 3.02071
172 - 0 - 3.0935
173 - 0 - 3.12067
174 - 0 - 3.14992
175 - 0 - 3.22346
176 - 0 - 3.26503
177 - 0 - 3.3007
178 - 0 - 3.31688
179 - 0 - 3.35037
180 - 0 - 3.36815
181 - 0 - 3.39431
182 - 0 - 3.39745
183 - 0 - 3.45217
184 - 0 - 3.48153
185 - 0 - 3.49274
186 - 0 - 3.4986
187 - 0 - 3.52441
188 - 0 - 3.55501
189 - 0 - 3.58357
190 - 0 - 3.59282
191 - 0 - 3.60187
192 - 0 - 3.61042
193 - 0 - 3.63325
194 - 0 - 3.63833
195 - 0 - 3.66223
196 - 0 - 3.67434
197 - 0 - 3.70104
198 - 0 - 3.71664
199 - 0 - 3.73366
200 - 0 - 3.75163
201 - 0 - 3.82148
202 - 0 - 3.82656
203 - 0 - 3.86026
204 - 0 - 3.89617
205 - 0 - 3.94681
206 - 0 - 3.99053
207 - 0 - 4.21964
208 - 0 - 4.22263
209 - 0 - 4.27092
210 - 0 - 4.31011
211 - 0 - 4.393
212 - 0 - 4.41406
213 - 0 - 4.53632
214 - 0 - 4.5401
215 - 0 - 4.55651
216 - 0 - 4.94342
217 - 0 - 23.74879
218 - 0 - 23.88413
219 - 0 - 23.96088
220 - 0 - 24.00818
221 - 0 - 24.07656
222 - 0 - 24.26766
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.41549  
2 C -0.19160  
3 C -0.19160  
4 C -0.41549  
5 C -0.37903  
6 C -0.37903  
7 H 0.18961  
8 H 0.19760  
9 H 0.18961  
10 H 0.19760  
11 H 0.20070  
12 H 0.20420  
13 H 0.19400  
14 H 0.19400  
15 H 0.20070  
16 H 0.20420  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999267840 - -10.024466363
2 C1 Val(2S) 1.022316573 - -0.217431760
3 C1 Ryd(3S) 0.001473981 - 0.784137313
4 C1 Ryd(4S) 0.000338513 - 0.986247478
5 C1 Ryd(5S) 0.000001671 - 23.142960260
6 C1 Val(2p) 1.189520848 - -0.081541667
7 C1 Ryd(4p) 0.002448370 - 0.639136676
8 C1 Ryd(3p) 0.000173357 - 0.242603410
9 C1 Ryd(5p) 0.000094846 - 3.275571085
10 C1 Val(2p) 1.137456933 - -0.084363602
11 C1 Ryd(4p) 0.003822106 - 0.563940391
12 C1 Ryd(3p) 0.000351696 - 0.286491571
13 C1 Ryd(5p) 0.000044641 - 3.273432686
14 C1 Val(2p) 1.049651507 - -0.073925842
15 C1 Ryd(4p) 0.002119488 - 0.609134650
16 C1 Ryd(3p) 0.000673332 - 0.365506209
17 C1 Ryd(5p) 0.000199005 - 3.280208647
18 C1 Ryd(3d) 0.001347347 - 1.763333323
19 C1 Ryd(4d) 0.000109307 - 3.199697935
20 C1 Ryd(3d) 0.000330305 - 1.627403668
21 C1 Ryd(4d) 0.000109118 - 2.809231737
22 C1 Ryd(3d) 0.001155434 - 1.845887721
23 C1 Ryd(4d) 0.000066958 - 3.360898009
24 C1 Ryd(3d) 0.000873418 - 1.718073817
25 C1 Ryd(4d) 0.000186882 - 3.081684051
26 C1 Ryd(3d) 0.001016770 - 1.806164326
27 C1 Ryd(4d) 0.000336260 - 3.251370612
28 C2 Cor(1S) 1.999075714 - -10.015286477
29 C2 Val(2S) 0.955741150 - -0.161214881
30 C2 Ryd(3S) 0.001510385 - 0.836690970
31 C2 Ryd(4S) 0.000311532 - 0.913812972
32 C2 Ryd(5S) 0.000003999 - 22.343015324
33 C2 Val(2p) 1.010727982 - -0.097492315
34 C2 Ryd(4p) 0.001817155 - 0.506588257
35 C2 Ryd(3p) 0.000294511 - 0.402864889
36 C2 Ryd(5p) 0.000036748 - 2.782043231
37 C2 Val(2p) 1.101378172 - -0.043670087
38 C2 Ryd(4p) 0.004593709 - 0.690695416
39 C2 Ryd(3p) 0.000438655 - 0.485505302
40 C2 Ryd(5p) 0.000196403 - 3.515525129
41 C2 Val(2p) 1.104035627 - -0.034246979
42 C2 Ryd(4p) 0.005756579 - 0.920961322
43 C2 Ryd(3p) 0.000641683 - 0.346772830
44 C2 Ryd(5p) 0.000077629 - 3.386576023
45 C2 Ryd(3d) 0.000623049 - 1.601303433
46 C2 Ryd(4d) 0.000072049 - 2.936107405
47 C2 Ryd(3d) 0.000028554 - 1.570816380
48 C2 Ryd(4d) 0.000108005 - 2.874776332
49 C2 Ryd(3d) 0.000567548 - 1.943432035
50 C2 Ryd(4d) 0.000658831 - 3.410531448
51 C2 Ryd(3d) 0.001424886 - 2.050192952
52 C2 Ryd(4d) 0.000224832 - 3.224283224
53 C2 Ryd(3d) 0.001006052 - 1.912878050
54 C2 Ryd(4d) 0.000252869 - 3.300323910
55 C3 Cor(1S) 1.999075714 - -10.015286477
56 C3 Val(2S) 0.955741150 - -0.161214881
57 C3 Ryd(3S) 0.001510385 - 0.836690972
58 C3 Ryd(4S) 0.000311532 - 0.913813010
59 C3 Ryd(5S) 0.000003999 - 22.343015284
60 C3 Val(2p) 1.010727982 - -0.097492315
61 C3 Ryd(4p) 0.001817155 - 0.506588257
62 C3 Ryd(3p) 0.000294511 - 0.402864889
63 C3 Ryd(5p) 0.000036748 - 2.782043231
64 C3 Val(2p) 1.101378172 - -0.043670087
65 C3 Ryd(4p) 0.004593709 - 0.690695416
66 C3 Ryd(3p) 0.000438655 - 0.485505302
67 C3 Ryd(5p) 0.000196403 - 3.515525129
68 C3 Val(2p) 1.104035627 - -0.034246979
69 C3 Ryd(4p) 0.005756579 - 0.920961322
70 C3 Ryd(3p) 0.000641683 - 0.346772830
71 C3 Ryd(5p) 0.000077629 - 3.386576023
72 C3 Ryd(3d) 0.000623049 - 1.601303433
73 C3 Ryd(4d) 0.000072049 - 2.936107405
74 C3 Ryd(3d) 0.000028554 - 1.570816380
75 C3 Ryd(4d) 0.000108005 - 2.874776332
76 C3 Ryd(3d) 0.000567548 - 1.943432035
77 C3 Ryd(4d) 0.000658831 - 3.410531447
78 C3 Ryd(3d) 0.001424886 - 2.050192952
79 C3 Ryd(4d) 0.000224832 - 3.224283223
80 C3 Ryd(3d) 0.001006052 - 1.912878051
81 C3 Ryd(4d) 0.000252869 - 3.300323910
82 C4 Cor(1S) 1.999267840 - -10.024466363
83 C4 Val(2S) 1.022316573 - -0.217431760
84 C4 Ryd(3S) 0.001473981 - 0.784137312
85 C4 Ryd(4S) 0.000338513 - 0.986247477
86 C4 Ryd(5S) 0.000001671 - 23.142960263
87 C4 Val(2p) 1.189520848 - -0.081541667
88 C4 Ryd(4p) 0.002448370 - 0.639136676
89 C4 Ryd(3p) 0.000173357 - 0.242603410
90 C4 Ryd(5p) 0.000094846 - 3.275571085
91 C4 Val(2p) 1.137456933 - -0.084363602
92 C4 Ryd(4p) 0.003822106 - 0.563940391
93 C4 Ryd(3p) 0.000351696 - 0.286491571
94 C4 Ryd(5p) 0.000044641 - 3.273432686
95 C4 Val(2p) 1.049651507 - -0.073925842
96 C4 Ryd(4p) 0.002119488 - 0.609134650
97 C4 Ryd(3p) 0.000673332 - 0.365506209
98 C4 Ryd(5p) 0.000199005 - 3.280208647
99 C4 Ryd(3d) 0.001347347 - 1.763333323
100 C4 Ryd(4d) 0.000109307 - 3.199697935
101 C4 Ryd(3d) 0.000330305 - 1.627403668
102 C4 Ryd(4d) 0.000109118 - 2.809231737
103 C4 Ryd(3d) 0.001155434 - 1.845887721
104 C4 Ryd(4d) 0.000066958 - 3.360898009
105 C4 Ryd(3d) 0.000873418 - 1.718073817
106 C4 Ryd(4d) 0.000186882 - 3.081684051
107 C4 Ryd(3d) 0.001016770 - 1.806164326
108 C4 Ryd(4d) 0.000336260 - 3.251370612
109 C5 Cor(1S) 1.999303900 - -10.021984959
110 C5 Val(2S) 1.019908102 - -0.218126092
111 C5 Ryd(3S) 0.001428211 - 0.711302584
112 C5 Ryd(4S) 0.000451573 - 1.074895416
113 C5 Ryd(5S) 0.000001235 - 23.208976215
114 C5 Val(2p) 1.156765490 - -0.077990575
115 C5 Ryd(4p) 0.001697417 - 0.585368176
116 C5 Ryd(3p) 0.000307927 - 0.321824390
117 C5 Ryd(5p) 0.000066448 - 3.210876131
118 C5 Val(2p) 1.069074986 - -0.072054046
119 C5 Ryd(4p) 0.002668795 - 0.607794296
120 C5 Ryd(3p) 0.000631813 - 0.379157453
121 C5 Ryd(5p) 0.000125587 - 3.240736642
122 C5 Val(2p) 1.117378476 - -0.077627028
123 C5 Ryd(4p) 0.003499696 - 0.642315555
124 C5 Ryd(3p) 0.000463757 - 0.359591021
125 C5 Ryd(5p) 0.000095745 - 3.282459369
126 C5 Ryd(3d) 0.000879751 - 1.758312222
127 C5 Ryd(4d) 0.000133170 - 3.035588077
128 C5 Ryd(3d) 0.000424607 - 1.709276894
129 C5 Ryd(4d) 0.000267438 - 2.874340448
130 C5 Ryd(3d) 0.001007207 - 1.828914479
131 C5 Ryd(4d) 0.000132594 - 3.265587496
132 C5 Ryd(3d) 0.000893892 - 1.791110863
133 C5 Ryd(4d) 0.000198961 - 3.106069958
134 C5 Ryd(3d) 0.001143630 - 1.794726217
135 C5 Ryd(4d) 0.000075644 - 3.192222241
136 C6 Cor(1S) 1.999303900 - -10.021984959
137 C6 Val(2S) 1.019908102 - -0.218126092
138 C6 Ryd(3S) 0.001428211 - 0.711302589
139 C6 Ryd(4S) 0.000451573 - 1.074895423
140 C6 Ryd(5S) 0.000001235 - 23.208976203
141 C6 Val(2p) 1.156765490 - -0.077990575
142 C6 Ryd(4p) 0.001697417 - 0.585368176
143 C6 Ryd(3p) 0.000307927 - 0.321824390
144 C6 Ryd(5p) 0.000066448 - 3.210876131
145 C6 Val(2p) 1.069074986 - -0.072054046
146 C6 Ryd(4p) 0.002668795 - 0.607794296
147 C6 Ryd(3p) 0.000631813 - 0.379157454
148 C6 Ryd(5p) 0.000125587 - 3.240736642
149 C6 Val(2p) 1.117378476 - -0.077627028
150 C6 Ryd(4p) 0.003499696 - 0.642315555
151 C6 Ryd(3p) 0.000463757 - 0.359591022
152 C6 Ryd(5p) 0.000095745 - 3.282459369
153 C6 Ryd(3d) 0.000879751 - 1.758312222
154 C6 Ryd(4d) 0.000133170 - 3.035588077
155 C6 Ryd(3d) 0.000424607 - 1.709276894
156 C6 Ryd(4d) 0.000267438 - 2.874340448
157 C6 Ryd(3d) 0.001007207 - 1.828914479
158 C6 Ryd(4d) 0.000132594 - 3.265587496
159 C6 Ryd(3d) 0.000893892 - 1.791110863
160 C6 Ryd(4d) 0.000198961 - 3.106069958
161 C6 Ryd(3d) 0.001143630 - 1.794726217
162 C6 Ryd(4d) 0.000075644 - 3.192222241
163 H7 Val(1S) 0.808384203 - 0.039592480
164 H7 Ryd(2S) 0.001354193 - 0.813663164
165 H7 Ryd(3S) 0.000084454 - 2.106101020
166 H7 Ryd(2p) 0.000309420 - 2.849872678
167 H7 Ryd(2p) 0.000131566 - 2.212943661
168 H7 Ryd(2p) 0.000121393 - 2.176367954
169 H8 Val(1S) 0.800888083 - 0.044396535
170 H8 Ryd(2S) 0.000862358 - 0.664739458
171 H8 Ryd(3S) 0.000111031 - 2.231729651
172 H8 Ryd(2p) 0.000099879 - 2.179809806
173 H8 Ryd(2p) 0.000183779 - 2.393614718
174 H8 Ryd(2p) 0.000258896 - 2.718849423
175 H9 Val(1S) 0.808384203 - 0.039592480
176 H9 Ryd(2S) 0.001354193 - 0.813663164
177 H9 Ryd(3S) 0.000084454 - 2.106101020
178 H9 Ryd(2p) 0.000309420 - 2.849872678
179 H9 Ryd(2p) 0.000131566 - 2.212943661
180 H9 Ryd(2p) 0.000121393 - 2.176367954
181 H10 Val(1S) 0.800888083 - 0.044396535
182 H10 Ryd(2S) 0.000862358 - 0.664739458
183 H10 Ryd(3S) 0.000111031 - 2.231729651
184 H10 Ryd(2p) 0.000099879 - 2.179809806
185 H10 Ryd(2p) 0.000183779 - 2.393614718
186 H10 Ryd(2p) 0.000258896 - 2.718849423
187 H11 Val(1S) 0.797056961 - 0.035917657
188 H11 Ryd(2S) 0.001601624 - 0.715204690
189 H11 Ryd(3S) 0.000102664 - 2.187805309
190 H11 Ryd(2p) 0.000248010 - 2.669812443
191 H11 Ryd(2p) 0.000163436 - 2.301254560
192 H11 Ryd(2p) 0.000127952 - 2.180629553
193 H12 Val(1S) 0.794051630 - 0.040130927
194 H12 Ryd(2S) 0.001116211 - 0.668899731
195 H12 Ryd(3S) 0.000100170 - 2.234790859
196 H12 Ryd(2p) 0.000160125 - 2.409955378
197 H12 Ryd(2p) 0.000230339 - 2.606053858
198 H12 Ryd(2p) 0.000137632 - 2.193101424
199 H13 Val(1S) 0.804456702 - 0.056380440
200 H13 Ryd(2S) 0.000673839 - 0.969476756
201 H13 Ryd(3S) 0.000149721 - 2.015203011
202 H13 Ryd(2p) 0.000227881 - 1.958250981
203 H13 Ryd(2p) 0.000108259 - 2.584815019
204 H13 Ryd(2p) 0.000380719 - 2.804611134
205 H14 Val(1S) 0.804456702 - 0.056380440
206 H14 Ryd(2S) 0.000673839 - 0.969476756
207 H14 Ryd(3S) 0.000149721 - 2.015203011
208 H14 Ryd(2p) 0.000227881 - 1.958250981
209 H14 Ryd(2p) 0.000108259 - 2.584815019
210 H14 Ryd(2p) 0.000380719 - 2.804611134
211 H15 Val(1S) 0.797056961 - 0.035917657
212 H15 Ryd(2S) 0.001601624 - 0.715204690
213 H15 Ryd(3S) 0.000102664 - 2.187805309
214 H15 Ryd(2p) 0.000248010 - 2.669812443
215 H15 Ryd(2p) 0.000163436 - 2.301254560
216 H15 Ryd(2p) 0.000127952 - 2.180629553
217 H16 Val(1S) 0.794051630 - 0.040130927
218 H16 Ryd(2S) 0.001116211 - 0.668899731
219 H16 Ryd(3S) 0.000100170 - 2.234790859
220 H16 Ryd(2p) 0.000160125 - 2.409955378
221 H16 Ryd(2p) 0.000230339 - 2.606053858
222 H16 Ryd(2p) 0.000137632 - 2.193101424

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.66%)p2.49(71.23%)d0.00(0.10%) 1.017889220 - -0.097105768
2 BD(1)C2(C1) 2s(32.68%)p2.06(67.22%)d0.00(0.10%) 0.981634983 - -0.081866025
3 BD(1)C1(C6) 1s(28.34%)p2.53(71.58%)d0.00(0.08%) 1.004512635 - -0.101020183
4 BD(1)C6(C1) 6s(27.75%)p2.60(72.15%)d0.00(0.09%) 0.991863308 - -0.097043973
5 BD(1)C1(H15) 1s(21.35%)p3.68(78.56%)d0.00(0.09%) 1.190897636 - -0.123924020
6 BD(1)H15(C1) 15s(99.97%)p0.00(0.03%) 0.797295248 - 0.038286986
7 BD(1)C1(H16) 1s(21.69%)p3.61(78.22%)d0.00(0.09%) 1.193015910 - -0.121014697
8 BD(1)H16(C1) 16s(99.97%)p0.00(0.03%) 0.794293141 - 0.041771555
9 BD(1)C2(C3) 2s(39.26%)p1.54(60.61%)d0.00(0.12%) 0.999285686 - -0.028529028
10 BD(1)C3(C2) 3s(39.26%)p1.54(60.61%)d0.00(0.12%) 0.999285686 - -0.028529028
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.012122879 - -0.098670485
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.012122879 - -0.098670485
13 BD(1)C2(H14) 2s(27.97%)p2.57(71.98%)d0.00(0.06%) 1.187842359 - -0.109466590
14 BD(1)H14(C2) 14s(99.96%)p0.00(0.04%) 0.804833678 - 0.058904233
15 BD(1)C3(C4) 3s(32.68%)p2.06(67.22%)d0.00(0.10%) 0.981634983 - -0.081866025
16 BD(1)C4(C3) 4s(28.66%)p2.49(71.23%)d0.00(0.10%) 1.017889220 - -0.097105768
17 BD(1)C3(H13) 3s(27.97%)p2.57(71.98%)d0.00(0.06%) 1.187842359 - -0.109466590
18 BD(1)H13(C3) 13s(99.96%)p0.00(0.04%) 0.804833678 - 0.058904233
19 BD(1)C4(C5) 4s(28.34%)p2.53(71.58%)d0.00(0.08%) 1.004512635 - -0.101020183
20 BD(1)C5(C4) 5s(27.75%)p2.60(72.15%)d0.00(0.09%) 0.991863308 - -0.097043973
21 BD(1)C4(H11) 4s(21.35%)p3.68(78.56%)d0.00(0.09%) 1.190897636 - -0.123924020
22 BD(1)H11(C4) 11s(99.97%)p0.00(0.03%) 0.797295248 - 0.038286986
23 BD(1)C4(H12) 4s(21.69%)p3.61(78.22%)d0.00(0.09%) 1.193015910 - -0.121014697
24 BD(1)H12(C4) 12s(99.97%)p0.00(0.03%) 0.794293141 - 0.041771555
25 BD(1)C5(C6) 5s(28.03%)p2.56(71.88%)d0.00(0.09%) 1.000056057 - -0.098782833
26 BD(1)C6(C5) 6s(28.03%)p2.56(71.88%)d0.00(0.09%) 1.000056057 - -0.098782833
27 BD(1)C5(H9) 5s(21.79%)p3.59(78.11%)d0.00(0.10%) 1.187007171 - -0.119282151
28 BD(1)H9(C5) 9s(99.97%)p0.00(0.03%) 0.808643387 - 0.041877057
29 BD(1)C5(H10) 5s(22.44%)p3.45(77.48%)d0.00(0.08%) 1.191877215 - -0.117310929
30 BD(1)H10(C5) 10s(99.97%)p0.00(0.03%) 0.801151898 - 0.046022356
31 BD(1)C6(H7) 6s(21.79%)p3.59(78.11%)d0.00(0.10%) 1.187007171 - -0.119282151
32 BD(1)H7(C6) 7s(99.97%)p0.00(0.03%) 0.808643387 - 0.041877057
33 BD(1)C6(H8) 6s(22.44%)p3.45(77.48%)d0.00(0.08%) 1.191877215 - -0.117310929
34 BD(1)H8(C6) 8s(99.97%)p0.00(0.03%) 0.801151898 - 0.046022356
35 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999264507 - -10.024368847
36 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999078908 - -10.015586612
37 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999078908 - -10.015586612
38 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999264507 - -10.024368847
39 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999301121 - -10.021804961
40 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999301121 - -10.021804961
41 RY*(1)C1 s(2.94%)p31.04(91.27%)d1.97(5.79%) 0.004408420 - 0.829304300
42 RY*(2)C1 s(3.51%)p22.35(78.45%)d5.14(18.04%) 0.002072997 - 1.014005467
43 RY*(3)C1 s(4.51%)p19.74(89.03%)d1.43(6.46%) 0.001112977 - 1.259730050
44 RY*(4)C1 s(19.83%)p3.15(62.36%)d0.90(17.81%) 0.000748203 - 0.924179427
45 RY*(5)C1 s(11.52%)p2.13(24.49%)d5.55(63.99%) 0.000575934 - 1.508699118
46 RY*(6)C1 s(57.06%)p0.44(25.00%)d0.31(17.93%) 0.000351604 - 1.446575120
47 RY*(7)C1 s(3.03%)p11.34(34.35%)d20.67(62.62%) 0.000224107 - 1.234158610
48 RY*(8)C1 s(12.87%)p1.66(21.31%)d5.12(65.82%) 0.000196600 - 1.564801952
49 RY*(9)C1 s(18.44%)p2.89(53.35%)d1.53(28.22%) 0.000091303 - 1.918190995
50 RY*(10)C1 s(29.88%)p0.86(25.78%)d1.48(44.34%) 0.000056587 - 1.634943017
51 RY*(11)C1 s(0.20%)p99.99(23.38%)d99.99(76.42%) 0.000024379 - 1.904973713
52 RY*(12)C1 s(3.05%)p5.69(17.37%)d26.06(79.57%) 0.000021563 - 1.843348751
53 RY*(13)C1 s(3.43%)p21.03(72.21%)d7.09(24.36%) 0.000003774 - 0.897511863
54 RY*(14)C1 s(1.09%)p3.93(4.28%)d86.73(94.62%) 0.000001052 - 3.132276650
55 RY*(15)C1 s(8.15%)p10.51(85.65%)d0.76(6.19%) 0.000002387 - 2.710151490
56 RY*(16)C1 s(2.50%)p27.56(69.01%)d11.38(28.49%) 0.000000490 - 2.930839761
57 RY*(17)C1 s(99.27%)p0.00(0.45%)d0.00(0.28%) 0.000000095 - 23.029717060
58 RY*(18)C1 s(2.12%)p8.09(17.18%)d38.01(80.70%) 0.000005630 - 3.064936938
59 RY*(19)C1 s(9.58%)p4.65(44.59%)d4.78(45.83%) 0.000000933 - 1.253937047
60 RY*(20)C1 s(2.28%)p4.39(10.03%)d38.40(87.69%) 0.000000435 - 3.355371999
61 RY*(21)C1 s(1.92%)p22.33(42.90%)d28.72(55.18%) 0.000003136 - 1.420260047
62 RY*(22)C1 s(2.75%)p2.89(7.95%)d32.48(89.30%) 0.000003992 - 3.020906479
63 RY*(1)C2 s(0.23%)p99.99(91.36%)d37.23(8.41%) 0.005656996 - 1.116732839
64 RY*(2)C2 s(17.11%)p4.75(81.32%)d0.09(1.56%) 0.002406768 - 1.253828414
65 RY*(3)C2 s(1.76%)p44.93(79.00%)d10.94(19.24%) 0.001458586 - 0.881537454
66 RY*(4)C2 s(13.82%)p4.20(58.00%)d2.04(28.18%) 0.000781078 - 0.967704115
67 RY*(5)C2 s(25.67%)p1.62(41.63%)d1.27(32.70%) 0.000482733 - 0.946355667
68 RY*(6)C2 s(25.39%)p0.31(7.91%)d2.63(66.70%) 0.000328346 - 1.805911699
69 RY*(7)C2 s(32.61%)p1.03(33.57%)d1.04(33.82%) 0.000204679 - 1.650676002
70 RY*(8)C2 s(37.19%)p0.80(29.69%)d0.89(33.12%) 0.000114249 - 1.177294710
71 RY*(9)C2 s(0.75%)p61.04(45.78%)d71.30(53.47%) 0.000087970 - 2.320016768
72 RY*(10)C2 s(1.35%)p16.64(22.50%)d56.30(76.15%) 0.000052581 - 2.458678967
73 RY*(11)C2 s(12.67%)p1.72(21.81%)d5.17(65.52%) 0.000014570 - 2.211904007
74 RY*(12)C2 s(1.88%)p37.52(70.53%)d14.67(27.59%) 0.000001191 - 2.324079929
75 RY*(13)C2 s(0.14%)p59.35(8.06%)d99.99(91.81%) 0.000004923 - 1.731520435
76 RY*(14)C2 s(0.39%)p99.99(67.31%)d82.79(32.30%) 0.000003718 - 1.295312547
77 RY*(15)C2 s(0.12%)p28.67(3.35%)d99.99(96.54%) 0.000006505 - 1.748103732
78 RY*(16)C2 s(0.03%)p99.99(11.93%)d99.99(88.04%) 0.000002373 - 2.670034856
79 RY*(17)C2 s(12.56%)p0.89(11.13%)d6.07(76.30%) 0.000005718 - 2.883295271
80 RY*(18)C2 s(1.91%)p44.81(85.72%)d6.46(12.37%) 0.000009268 - 2.796877673
81 RY*(19)C2 s(0.08%)p99.99(98.11%)d21.51(1.81%) 0.000001962 - 2.868447277
82 RY*(20)C2 s(1.53%)p8.42(12.91%)d55.81(85.56%) 0.000007955 - 3.142069403
83 RY*(21)C2 s(14.60%)p1.18(17.28%)d4.67(68.12%) 0.000007043 - 1.662838316
84 RY*(22)C2 s(98.31%)p0.01(1.33%)d0.00(0.36%) 0.000000284 - 22.024684754
85 RY*(1)C3 s(0.23%)p99.99(91.36%)d37.23(8.41%) 0.005656996 - 1.116732839
86 RY*(2)C3 s(17.11%)p4.75(81.32%)d0.09(1.56%) 0.002406768 - 1.253828414
87 RY*(3)C3 s(1.76%)p44.93(79.00%)d10.94(19.24%) 0.001458586 - 0.881537454
88 RY*(4)C3 s(13.82%)p4.20(58.00%)d2.04(28.18%) 0.000781078 - 0.967704118
89 RY*(5)C3 s(25.67%)p1.62(41.63%)d1.27(32.70%) 0.000482733 - 0.946355672
90 RY*(6)C3 s(25.39%)p0.31(7.91%)d2.63(66.70%) 0.000328346 - 1.805911699
91 RY*(7)C3 s(32.61%)p1.03(33.57%)d1.04(33.82%) 0.000204679 - 1.650676061
92 RY*(8)C3 s(37.19%)p0.80(29.69%)d0.89(33.12%) 0.000114249 - 1.177294710
93 RY*(9)C3 s(0.75%)p61.04(45.78%)d71.30(53.47%) 0.000087970 - 2.320016773
94 RY*(10)C3 s(1.35%)p16.64(22.50%)d56.30(76.15%) 0.000052581 - 2.458678972
95 RY*(11)C3 s(12.67%)p1.72(21.81%)d5.17(65.52%) 0.000014570 - 2.211903900
96 RY*(12)C3 s(1.88%)p37.52(70.53%)d14.67(27.59%) 0.000001191 - 2.324079919
97 RY*(13)C3 s(0.14%)p59.35(8.06%)d99.99(91.81%) 0.000004923 - 1.731520442
98 RY*(14)C3 s(0.39%)p99.99(67.31%)d82.79(32.30%) 0.000003718 - 1.295312563
99 RY*(15)C3 s(0.12%)p28.67(3.35%)d99.99(96.54%) 0.000006505 - 1.748103731
100 RY*(16)C3 s(0.03%)p99.99(11.93%)d99.99(88.04%) 0.000002373 - 2.670034860
101 RY*(17)C3 s(12.56%)p0.89(11.13%)d6.07(76.30%) 0.000005718 - 2.883295266
102 RY*(18)C3 s(1.91%)p44.81(85.72%)d6.46(12.37%) 0.000009268 - 2.796877663
103 RY*(19)C3 s(0.08%)p99.99(98.11%)d21.51(1.81%) 0.000001962 - 2.868447277
104 RY*(20)C3 s(1.53%)p8.42(12.91%)d55.81(85.56%) 0.000007955 - 3.142069399
105 RY*(21)C3 s(14.60%)p1.18(17.28%)d4.67(68.12%) 0.000007043 - 1.662838314
106 RY*(22)C3 s(98.31%)p0.01(1.33%)d0.00(0.36%) 0.000000284 - 22.024684789
107 RY*(1)C4 s(2.94%)p31.04(91.27%)d1.97(5.79%) 0.004408420 - 0.829304300
108 RY*(2)C4 s(3.51%)p22.35(78.45%)d5.14(18.04%) 0.002072997 - 1.014005467
109 RY*(3)C4 s(4.51%)p19.74(89.03%)d1.43(6.46%) 0.001112977 - 1.259730050
110 RY*(4)C4 s(19.83%)p3.15(62.36%)d0.90(17.81%) 0.000748203 - 0.924179429
111 RY*(5)C4 s(11.52%)p2.13(24.49%)d5.55(63.99%) 0.000575934 - 1.508699111
112 RY*(6)C4 s(57.06%)p0.44(25.00%)d0.31(17.93%) 0.000351604 - 1.446575096
113 RY*(7)C4 s(3.03%)p11.34(34.35%)d20.67(62.62%) 0.000224107 - 1.234158635
114 RY*(8)C4 s(12.87%)p1.66(21.31%)d5.12(65.82%) 0.000196600 - 1.564801946
115 RY*(9)C4 s(18.44%)p2.89(53.35%)d1.53(28.22%) 0.000091303 - 1.918191004
116 RY*(10)C4 s(29.88%)p0.86(25.78%)d1.48(44.34%) 0.000056587 - 1.634943013
117 RY*(11)C4 s(0.20%)p99.99(23.38%)d99.99(76.42%) 0.000024379 - 1.904973707
118 RY*(12)C4 s(3.05%)p5.69(17.37%)d26.06(79.57%) 0.000021563 - 1.843348831
119 RY*(13)C4 s(3.43%)p21.03(72.21%)d7.09(24.36%) 0.000003774 - 0.897511813
120 RY*(14)C4 s(1.09%)p3.93(4.28%)d86.73(94.62%) 0.000001052 - 3.132276643
121 RY*(15)C4 s(8.15%)p10.51(85.65%)d0.76(6.19%) 0.000002387 - 2.710151489
122 RY*(16)C4 s(2.50%)p27.56(69.01%)d11.38(28.49%) 0.000000490 - 2.930839755
123 RY*(17)C4 s(99.27%)p0.00(0.45%)d0.00(0.28%) 0.000000095 - 23.029717052
124 RY*(18)C4 s(2.12%)p8.09(17.18%)d38.01(80.70%) 0.000005630 - 3.064936934
125 RY*(19)C4 s(9.58%)p4.65(44.59%)d4.78(45.83%) 0.000000933 - 1.253937040
126 RY*(20)C4 s(2.28%)p4.39(10.03%)d38.40(87.69%) 0.000000435 - 3.355372000
127 RY*(21)C4 s(1.92%)p22.33(42.90%)d28.72(55.18%) 0.000003136 - 1.420260057
128 RY*(22)C4 s(2.75%)p2.89(7.95%)d32.48(89.30%) 0.000003992 - 3.020906481
129 RY*(1)C5 s(5.62%)p15.74(88.46%)d1.05(5.92%) 0.004581058 - 0.865702141
130 RY*(2)C5 s(5.87%)p10.65(62.59%)d5.37(31.54%) 0.001397649 - 1.351180671
131 RY*(3)C5 s(0.26%)p99.99(91.21%)d32.60(8.53%) 0.000794489 - 1.090788878
132 RY*(4)C5 s(10.82%)p6.65(71.96%)d1.59(17.22%) 0.000719519 - 0.860763907
133 RY*(5)C5 s(69.96%)p0.27(18.88%)d0.16(11.17%) 0.000508408 - 1.258174086
134 RY*(6)C5 s(33.00%)p1.49(49.23%)d0.54(17.78%) 0.000330074 - 1.224163587
135 RY*(7)C5 s(2.68%)p6.58(17.61%)d29.78(79.72%) 0.000185163 - 2.646799416
136 RY*(8)C5 s(4.87%)p11.24(54.70%)d8.31(40.43%) 0.000124870 - 1.694505740
137 RY*(9)C5 s(2.20%)p24.43(53.65%)d20.10(44.15%) 0.000092266 - 1.421973062
138 RY*(10)C5 s(0.67%)p93.47(62.88%)d54.17(36.44%) 0.000071595 - 2.584873837
139 RY*(11)C5 s(2.92%)p8.23(24.00%)d25.05(73.08%) 0.000046683 - 1.576421095
140 RY*(12)C5 s(11.04%)p2.07(22.81%)d5.99(66.15%) 0.000032505 - 1.173193574
141 RY*(13)C5 s(9.70%)p8.14(78.98%)d1.17(11.32%) 0.000002863 - 2.752886530
142 RY*(14)C5 s(99.35%)p0.01(0.57%)d0.00(0.08%) 0.000000085 - 23.089993544
143 RY*(15)C5 s(5.89%)p2.98(17.57%)d13.00(76.54%) 0.000001584 - 1.679205937
144 RY*(16)C5 s(11.76%)p1.30(15.33%)d6.20(72.90%) 0.000001674 - 2.534771470
145 RY*(17)C5 s(7.73%)p5.64(43.58%)d6.30(48.69%) 0.000001946 - 1.434806278
146 RY*(18)C5 s(6.18%)p1.49(9.21%)d13.70(84.61%) 0.000003787 - 2.955633315
147 RY*(19)C5 s(4.42%)p16.06(70.96%)d5.57(24.62%) 0.000003617 - 2.124013174
148 RY*(20)C5 s(1.13%)p12.26(13.80%)d75.57(85.07%) 0.000008258 - 2.976534007
149 RY*(21)C5 s(2.56%)p11.57(29.56%)d26.57(67.89%) 0.000004579 - 1.520100244
150 RY*(22)C5 s(1.38%)p2.06(2.84%)d69.30(95.77%) 0.000008508 - 3.151403801
151 RY*(1)C6 s(5.62%)p15.74(88.46%)d1.05(5.92%) 0.004581058 - 0.865702141
152 RY*(2)C6 s(5.87%)p10.65(62.59%)d5.37(31.54%) 0.001397649 - 1.351180671
153 RY*(3)C6 s(0.26%)p99.99(91.21%)d32.60(8.53%) 0.000794489 - 1.090788879
154 RY*(4)C6 s(10.82%)p6.65(71.96%)d1.59(17.22%) 0.000719519 - 0.860763907
155 RY*(5)C6 s(69.96%)p0.27(18.88%)d0.16(11.17%) 0.000508408 - 1.258174106
156 RY*(6)C6 s(33.00%)p1.49(49.23%)d0.54(17.78%) 0.000330074 - 1.224163613
157 RY*(7)C6 s(2.68%)p6.58(17.61%)d29.78(79.72%) 0.000185163 - 2.646799418
158 RY*(8)C6 s(4.87%)p11.24(54.70%)d8.31(40.43%) 0.000124870 - 1.694505724
159 RY*(9)C6 s(2.20%)p24.43(53.65%)d20.10(44.15%) 0.000092266 - 1.421973065
160 RY*(10)C6 s(0.67%)p93.47(62.88%)d54.17(36.44%) 0.000071595 - 2.584873832
161 RY*(11)C6 s(2.92%)p8.23(24.00%)d25.05(73.08%) 0.000046683 - 1.576421094
162 RY*(12)C6 s(11.04%)p2.07(22.81%)d5.99(66.15%) 0.000032505 - 1.173193596
163 RY*(13)C6 s(9.70%)p8.14(78.98%)d1.17(11.32%) 0.000002863 - 2.752886497
164 RY*(14)C6 s(99.35%)p0.01(0.57%)d0.00(0.08%) 0.000000085 - 23.089993527
165 RY*(15)C6 s(5.89%)p2.98(17.57%)d13.00(76.54%) 0.000001584 - 1.679205931
166 RY*(16)C6 s(11.76%)p1.30(15.33%)d6.20(72.90%) 0.000001674 - 2.534771479
167 RY*(17)C6 s(7.73%)p5.64(43.58%)d6.30(48.69%) 0.000001946 - 1.434806274
168 RY*(18)C6 s(6.18%)p1.49(9.21%)d13.70(84.61%) 0.000003787 - 2.955633309
169 RY*(19)C6 s(4.42%)p16.06(70.96%)d5.57(24.62%) 0.000003617 - 2.124013186
170 RY*(20)C6 s(1.13%)p12.26(13.80%)d75.57(85.07%) 0.000008258 - 2.976534010
171 RY*(21)C6 s(2.56%)p11.57(29.56%)d26.57(67.89%) 0.000004579 - 1.520100235
172 RY*(22)C6 s(1.38%)p2.06(2.84%)d69.30(95.77%) 0.000008508 - 3.151403799
173 RY*(1)H7 s(97.73%)p0.02(2.27%) 0.001389451 - 0.849695967
174 RY*(2)H7 s(1.90%)p51.53(98.10%) 0.000134188 - 2.200167131
175 RY*(3)H7 s(34.45%)p1.90(65.55%) 0.000116148 - 2.026885019
176 RY*(4)H7 s(64.67%)p0.55(35.33%) 0.000066723 - 2.218569360
177 RY*(5)H7 s(1.28%)p77.14(98.72%) 0.000035333 - 2.861346423
178 RY*(1)H8 s(97.31%)p0.03(2.69%) 0.000885831 - 0.750352968
179 RY*(2)H8 s(57.84%)p0.73(42.16%) 0.000150241 - 2.132374120
180 RY*(3)H8 s(0.56%)p99.99(99.44%) 0.000132896 - 2.224622530
181 RY*(4)H8 s(40.17%)p1.49(59.83%) 0.000058477 - 2.207030640
182 RY*(5)H8 s(4.16%)p23.06(95.84%) 0.000024684 - 2.872736976
183 RY*(1)H9 s(97.73%)p0.02(2.27%) 0.001389451 - 0.849695967
184 RY*(2)H9 s(1.90%)p51.53(98.10%) 0.000134188 - 2.200167131
185 RY*(3)H9 s(34.45%)p1.90(65.55%) 0.000116148 - 2.026885019
186 RY*(4)H9 s(64.67%)p0.55(35.33%) 0.000066723 - 2.218569360
187 RY*(5)H9 s(1.28%)p77.14(98.72%) 0.000035333 - 2.861346423
188 RY*(1)H10 s(97.31%)p0.03(2.69%) 0.000885831 - 0.750352968
189 RY*(2)H10 s(57.84%)p0.73(42.16%) 0.000150241 - 2.132374120
190 RY*(3)H10 s(0.56%)p99.99(99.44%) 0.000132896 - 2.224622530
191 RY*(4)H10 s(40.17%)p1.49(59.83%) 0.000058477 - 2.207030640
192 RY*(5)H10 s(4.16%)p23.06(95.84%) 0.000024684 - 2.872736975
193 RY*(1)H11 s(98.04%)p0.02(1.96%) 0.001639460 - 0.753696896
194 RY*(2)H11 s(35.37%)p1.83(64.63%) 0.000150585 - 2.121801609
195 RY*(3)H11 s(15.06%)p5.64(84.94%) 0.000108460 - 2.109423709
196 RY*(4)H11 s(44.70%)p1.24(55.30%) 0.000071691 - 2.174857037
197 RY*(5)H11 s(6.86%)p13.58(93.14%) 0.000035203 - 2.892557975
198 RY*(1)H12 s(97.37%)p0.03(2.63%) 0.001146652 - 0.740302473
199 RY*(2)H12 s(56.58%)p0.77(43.42%) 0.000133950 - 2.131186311
200 RY*(3)H12 s(0.64%)p99.99(99.36%) 0.000134567 - 2.182760374
201 RY*(4)H12 s(34.59%)p1.89(65.41%) 0.000061868 - 2.189781145
202 RY*(5)H12 s(10.85%)p8.22(89.15%) 0.000025929 - 2.867130319
203 RY*(1)H13 s(98.71%)p0.01(1.29%) 0.000683505 - 1.028670059
204 RY*(2)H13 s(0.78%)p99.99(99.22%) 0.000228200 - 1.958930851
205 RY*(3)H13 s(90.94%)p0.10(9.06%) 0.000159211 - 2.186875912
206 RY*(4)H13 s(3.91%)p24.55(96.09%) 0.000056755 - 2.483629881
207 RY*(5)H13 s(5.70%)p16.54(94.30%) 0.000035772 - 2.671726405
208 RY*(1)H14 s(98.71%)p0.01(1.29%) 0.000683505 - 1.028670059
209 RY*(2)H14 s(0.78%)p99.99(99.22%) 0.000228200 - 1.958930851
210 RY*(3)H14 s(90.94%)p0.10(9.06%) 0.000159211 - 2.186875911
211 RY*(4)H14 s(3.91%)p24.55(96.09%) 0.000056755 - 2.483629881
212 RY*(5)H14 s(5.70%)p16.54(94.30%) 0.000035772 - 2.671726406
213 RY*(1)H15 s(98.04%)p0.02(1.96%) 0.001639460 - 0.753696896
214 RY*(2)H15 s(35.37%)p1.83(64.63%) 0.000150585 - 2.121801609
215 RY*(3)H15 s(15.06%)p5.64(84.94%) 0.000108460 - 2.109423709
216 RY*(4)H15 s(44.70%)p1.24(55.30%) 0.000071691 - 2.174857037
217 RY*(5)H15 s(6.86%)p13.58(93.14%) 0.000035203 - 2.892557975
218 RY*(1)H16 s(97.37%)p0.03(2.63%) 0.001146652 - 0.740302473
219 RY*(2)H16 s(56.58%)p0.77(43.42%) 0.000133950 - 2.131186311
220 RY*(3)H16 s(0.64%)p99.99(99.36%) 0.000134567 - 2.182760374
221 RY*(4)H16 s(34.59%)p1.89(65.41%) 0.000061868 - 2.189781145
222 RY*(5)H16 s(10.85%)p8.22(89.15%) 0.000025929 - 2.867130319

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1414, 1415 1.980479422 - -0.613472970
2 BD(1)C1-C6 1416, 1417 1.982913277 - -0.591006474
3 BD(1)C1-H15 1418, 1419 1.968055993 - -0.480500565
4 BD(1)C1-H16 1420, 1421 1.972470769 - -0.481884669
5 BD(1)C2-C3 1422, 1423 1.984559904 - -0.734290904
6 BD(2)C2-C3 1424, 1425 1.959813399 - -0.260663367
7 BD(1)C2-H14 1426, 1427 1.976527115 - -0.498777892
8 BD(1)C3-C4 1428, 1429 1.980479422 - -0.613472970
9 BD(1)C3-H13 1430, 1431 1.976527116 - -0.498777893
10 BD(1)C4-C5 1432, 1433 1.982913277 - -0.591006474
11 BD(1)C4-H11 1434, 1435 1.968055993 - -0.480500565
12 BD(1)C4-H12 1436, 1437 1.972470769 - -0.481884669
13 BD(1)C5-C6 1438, 1439 1.984459091 - -0.591393813
14 BD(1)C5-H9 1440, 1441 1.978808508 - -0.479833146
15 BD(1)C5-H10 1442, 1443 1.980841940 - -0.483062410
16 BD(1)C6-H7 1444, 1445 1.978808508 - -0.479833146
17 BD(1)C6-H8 1446, 1447 1.980841940 - -0.483062410
18 CR(1)C1 1448 1.999264507 - -10.024368847
19 CR(1)C2 1449 1.999078908 - -10.015586612
20 CR(1)C3 1450 1.999078908 - -10.015586612
21 CR(1)C4 1451 1.999264507 - -10.024368847
22 CR(1)C5 1452 1.999301121 - -10.021804961
23 CR(1)C6 1453 1.999301121 - -10.021804961
24 RY*(1)C1 1454 0.004408420 - 0.829304300
25 RY*(2)C1 1455 0.002072997 - 1.014005467
26 RY*(3)C1 1456 0.001112977 - 1.259730050
27 RY*(4)C1 1457 0.000748203 - 0.924179427
28 RY*(5)C1 1458 0.000575934 - 1.508699118
29 RY*(6)C1 1459 0.000351604 - 1.446575120
30 RY*(7)C1 1460 0.000224107 - 1.234158610
31 RY*(8)C1 1461 0.000196600 - 1.564801952
32 RY*(9)C1 1462 0.000091303 - 1.918190995
33 RY*(10)C1 1463 0.000056587 - 1.634943017
34 RY*(11)C1 1464 0.000024379 - 1.904973713
35 RY*(12)C1 1465 0.000021563 - 1.843348751
36 RY*(13)C1 1466 0.000003774 - 0.897511863
37 RY*(14)C1 1467 0.000001052 - 3.132276650
38 RY*(15)C1 1468 0.000002387 - 2.710151490
39 RY*(16)C1 1469 0.000000490 - 2.930839761
40 RY*(17)C1 1470 0.000000095 - 23.029717060
41 RY*(18)C1 1471 0.000005630 - 3.064936938
42 RY*(19)C1 1472 0.000000933 - 1.253937047
43 RY*(20)C1 1473 0.000000435 - 3.355371999
44 RY*(21)C1 1474 0.000003136 - 1.420260047
45 RY*(22)C1 1475 0.000003992 - 3.020906479
46 RY*(1)C2 1476 0.005656996 - 1.116732839
47 RY*(2)C2 1477 0.002406768 - 1.253828414
48 RY*(3)C2 1478 0.001458586 - 0.881537454
49 RY*(4)C2 1479 0.000781078 - 0.967704115
50 RY*(5)C2 1480 0.000482733 - 0.946355667
51 RY*(6)C2 1481 0.000328346 - 1.805911699
52 RY*(7)C2 1482 0.000204679 - 1.650676002
53 RY*(8)C2 1483 0.000114249 - 1.177294710
54 RY*(9)C2 1484 0.000087970 - 2.320016768
55 RY*(10)C2 1485 0.000052581 - 2.458678967
56 RY*(11)C2 1486 0.000014570 - 2.211904007
57 RY*(12)C2 1487 0.000001191 - 2.324079929
58 RY*(13)C2 1488 0.000004923 - 1.731520435
59 RY*(14)C2 1489 0.000003718 - 1.295312547
60 RY*(15)C2 1490 0.000006505 - 1.748103732
61 RY*(16)C2 1491 0.000002373 - 2.670034856
62 RY*(17)C2 1492 0.000005718 - 2.883295271
63 RY*(18)C2 1493 0.000009268 - 2.796877673
64 RY*(19)C2 1494 0.000001962 - 2.868447277
65 RY*(20)C2 1495 0.000007955 - 3.142069403
66 RY*(21)C2 1496 0.000007043 - 1.662838316
67 RY*(22)C2 1497 0.000000284 - 22.024684754
68 RY*(1)C3 1498 0.005656996 - 1.116732839
69 RY*(2)C3 1499 0.002406768 - 1.253828414
70 RY*(3)C3 1500 0.001458586 - 0.881537454
71 RY*(4)C3 1501 0.000781078 - 0.967704118
72 RY*(5)C3 1502 0.000482733 - 0.946355672
73 RY*(6)C3 1503 0.000328346 - 1.805911699
74 RY*(7)C3 1504 0.000204679 - 1.650676061
75 RY*(8)C3 1505 0.000114249 - 1.177294710
76 RY*(9)C3 1506 0.000087970 - 2.320016773
77 RY*(10)C3 1507 0.000052581 - 2.458678972
78 RY*(11)C3 1508 0.000014570 - 2.211903900
79 RY*(12)C3 1509 0.000001191 - 2.324079919
80 RY*(13)C3 1510 0.000004923 - 1.731520442
81 RY*(14)C3 1511 0.000003718 - 1.295312563
82 RY*(15)C3 1512 0.000006505 - 1.748103731
83 RY*(16)C3 1513 0.000002373 - 2.670034860
84 RY*(17)C3 1514 0.000005718 - 2.883295266
85 RY*(18)C3 1515 0.000009268 - 2.796877663
86 RY*(19)C3 1516 0.000001962 - 2.868447277
87 RY*(20)C3 1517 0.000007955 - 3.142069399
88 RY*(21)C3 1518 0.000007043 - 1.662838314
89 RY*(22)C3 1519 0.000000284 - 22.024684789
90 RY*(1)C4 1520 0.004408420 - 0.829304300
91 RY*(2)C4 1521 0.002072997 - 1.014005467
92 RY*(3)C4 1522 0.001112977 - 1.259730050
93 RY*(4)C4 1523 0.000748203 - 0.924179429
94 RY*(5)C4 1524 0.000575934 - 1.508699111
95 RY*(6)C4 1525 0.000351604 - 1.446575096
96 RY*(7)C4 1526 0.000224107 - 1.234158635
97 RY*(8)C4 1527 0.000196600 - 1.564801946
98 RY*(9)C4 1528 0.000091303 - 1.918191004
99 RY*(10)C4 1529 0.000056587 - 1.634943013
100 RY*(11)C4 1530 0.000024379 - 1.904973707
101 RY*(12)C4 1531 0.000021563 - 1.843348831
102 RY*(13)C4 1532 0.000003774 - 0.897511813
103 RY*(14)C4 1533 0.000001052 - 3.132276643
104 RY*(15)C4 1534 0.000002387 - 2.710151489
105 RY*(16)C4 1535 0.000000490 - 2.930839755
106 RY*(17)C4 1536 0.000000095 - 23.029717052
107 RY*(18)C4 1537 0.000005630 - 3.064936934
108 RY*(19)C4 1538 0.000000933 - 1.253937040
109 RY*(20)C4 1539 0.000000435 - 3.355372000
110 RY*(21)C4 1540 0.000003136 - 1.420260057
111 RY*(22)C4 1541 0.000003992 - 3.020906481
112 RY*(1)C5 1542 0.004581058 - 0.865702141
113 RY*(2)C5 1543 0.001397649 - 1.351180671
114 RY*(3)C5 1544 0.000794489 - 1.090788878
115 RY*(4)C5 1545 0.000719519 - 0.860763907
116 RY*(5)C5 1546 0.000508408 - 1.258174086
117 RY*(6)C5 1547 0.000330074 - 1.224163587
118 RY*(7)C5 1548 0.000185163 - 2.646799416
119 RY*(8)C5 1549 0.000124870 - 1.694505740
120 RY*(9)C5 1550 0.000092266 - 1.421973062
121 RY*(10)C5 1551 0.000071595 - 2.584873837
122 RY*(11)C5 1552 0.000046683 - 1.576421095
123 RY*(12)C5 1553 0.000032505 - 1.173193574
124 RY*(13)C5 1554 0.000002863 - 2.752886530
125 RY*(14)C5 1555 0.000000085 - 23.089993544
126 RY*(15)C5 1556 0.000001584 - 1.679205937
127 RY*(16)C5 1557 0.000001674 - 2.534771470
128 RY*(17)C5 1558 0.000001946 - 1.434806278
129 RY*(18)C5 1559 0.000003787 - 2.955633315
130 RY*(19)C5 1560 0.000003617 - 2.124013174
131 RY*(20)C5 1561 0.000008258 - 2.976534007
132 RY*(21)C5 1562 0.000004579 - 1.520100244
133 RY*(22)C5 1563 0.000008508 - 3.151403801
134 RY*(1)C6 1564 0.004581058 - 0.865702141
135 RY*(2)C6 1565 0.001397649 - 1.351180671
136 RY*(3)C6 1566 0.000794489 - 1.090788879
137 RY*(4)C6 1567 0.000719519 - 0.860763907
138 RY*(5)C6 1568 0.000508408 - 1.258174106
139 RY*(6)C6 1569 0.000330074 - 1.224163613
140 RY*(7)C6 1570 0.000185163 - 2.646799418
141 RY*(8)C6 1571 0.000124870 - 1.694505724
142 RY*(9)C6 1572 0.000092266 - 1.421973065
143 RY*(10)C6 1573 0.000071595 - 2.584873832
144 RY*(11)C6 1574 0.000046683 - 1.576421094
145 RY*(12)C6 1575 0.000032505 - 1.173193596
146 RY*(13)C6 1576 0.000002863 - 2.752886497
147 RY*(14)C6 1577 0.000000085 - 23.089993527
148 RY*(15)C6 1578 0.000001584 - 1.679205931
149 RY*(16)C6 1579 0.000001674 - 2.534771479
150 RY*(17)C6 1580 0.000001946 - 1.434806274
151 RY*(18)C6 1581 0.000003787 - 2.955633309
152 RY*(19)C6 1582 0.000003617 - 2.124013186
153 RY*(20)C6 1583 0.000008258 - 2.976534010
154 RY*(21)C6 1584 0.000004579 - 1.520100235
155 RY*(22)C6 1585 0.000008508 - 3.151403799
156 RY*(1)H7 1586 0.001389451 - 0.849695967
157 RY*(2)H7 1587 0.000134188 - 2.200167131
158 RY*(3)H7 1588 0.000116148 - 2.026885019
159 RY*(4)H7 1589 0.000066723 - 2.218569360
160 RY*(5)H7 1590 0.000035333 - 2.861346423
161 RY*(1)H8 1591 0.000885831 - 0.750352968
162 RY*(2)H8 1592 0.000150241 - 2.132374120
163 RY*(3)H8 1593 0.000132896 - 2.224622530
164 RY*(4)H8 1594 0.000058477 - 2.207030640
165 RY*(5)H8 1595 0.000024684 - 2.872736976
166 RY*(1)H9 1596 0.001389451 - 0.849695967
167 RY*(2)H9 1597 0.000134188 - 2.200167131
168 RY*(3)H9 1598 0.000116148 - 2.026885019
169 RY*(4)H9 1599 0.000066723 - 2.218569360
170 RY*(5)H9 1600 0.000035333 - 2.861346423
171 RY*(1)H10 1601 0.000885831 - 0.750352968
172 RY*(2)H10 1602 0.000150241 - 2.132374120
173 RY*(3)H10 1603 0.000132896 - 2.224622530
174 RY*(4)H10 1604 0.000058477 - 2.207030640
175 RY*(5)H10 1605 0.000024684 - 2.872736975
176 RY*(1)H11 1606 0.001639460 - 0.753696896
177 RY*(2)H11 1607 0.000150585 - 2.121801609
178 RY*(3)H11 1608 0.000108460 - 2.109423709
179 RY*(4)H11 1609 0.000071691 - 2.174857037
180 RY*(5)H11 1610 0.000035203 - 2.892557975
181 RY*(1)H12 1611 0.001146652 - 0.740302473
182 RY*(2)H12 1612 0.000133950 - 2.131186311
183 RY*(3)H12 1613 0.000134567 - 2.182760374
184 RY*(4)H12 1614 0.000061868 - 2.189781145
185 RY*(5)H12 1615 0.000025929 - 2.867130319
186 RY*(1)H13 1616 0.000683505 - 1.028670059
187 RY*(2)H13 1617 0.000228200 - 1.958930851
188 RY*(3)H13 1618 0.000159211 - 2.186875912
189 RY*(4)H13 1619 0.000056755 - 2.483629881
190 RY*(5)H13 1620 0.000035772 - 2.671726405
191 RY*(1)H14 1621 0.000683505 - 1.028670059
192 RY*(2)H14 1622 0.000228200 - 1.958930851
193 RY*(3)H14 1623 0.000159211 - 2.186875911
194 RY*(4)H14 1624 0.000056755 - 2.483629881
195 RY*(5)H14 1625 0.000035772 - 2.671726406
196 RY*(1)H15 1626 0.001639460 - 0.753696896
197 RY*(2)H15 1627 0.000150585 - 2.121801609
198 RY*(3)H15 1628 0.000108460 - 2.109423709
199 RY*(4)H15 1629 0.000071691 - 2.174857037
200 RY*(5)H15 1630 0.000035203 - 2.892557975
201 RY*(1)H16 1631 0.001146652 - 0.740302473
202 RY*(2)H16 1632 0.000133950 - 2.131186311
203 RY*(3)H16 1633 0.000134567 - 2.182760374
204 RY*(4)H16 1634 0.000061868 - 2.189781145
205 RY*(5)H16 1635 0.000025929 - 2.867130319
206 BD*(1)C1-C2 0.019044780 - 0.434501177
207 BD*(1)C1-C6 0.013462665 - 0.392942317
208 BD*(1)C1-H15 0.020136891 - 0.394863531
209 BD*(1)C1-H16 0.014838282 - 0.402641528
210 BD*(1)C2-C3 0.014011466 - 0.677232848
211 BD*(2)C2-C3 0.064432358 - 0.063322396
212 BD*(1)C2-H14 0.016148921 - 0.448215536
213 BD*(1)C3-C4 0.019044780 - 0.434501177
214 BD*(1)C3-H13 0.016148921 - 0.448215536
215 BD*(1)C4-C5 0.013462665 - 0.392942317
216 BD*(1)C4-H11 0.020136891 - 0.394863531
217 BD*(1)C4-H12 0.014838282 - 0.402641528
218 BD*(1)C5-C6 0.015653022 - 0.393828148
219 BD*(1)C5-H9 0.016842050 - 0.402428052
220 BD*(1)C5-H10 0.012187173 - 0.411773836
221 BD*(1)C6-H7 0.016842050 - 0.402428052
222 BD*(1)C6-H8 0.012187173 - 0.411773836

Quote

NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?)