WebMO Job Summary

273179: C5H11(+1) isoamyl tertiary carbocation, 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 C5H11(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.929604756 Hartree
Dipole Moment 1.6464 Debye
Server class (274123)
CPU time 108.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.8672215 0.26242226214
b 3.5024231 0.11682825924
c 2.5753521 0.08590449931

Partial Charges

Atom Symbol Charge
1 C -0.495600  
2 C 0.739556  
3 C -0.631320  
4 H 0.212714  
5 H 0.179332  
6 H 0.218931  
7 C -0.312775  
8 C -0.417622  
9 H 0.172424  
10 H 0.155904  
11 H 0.146167  
12 H 0.217715  
13 H 0.204883  
14 H 0.222731  
15 H 0.176989  
16 H 0.209969  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.48655
2 - 2 - -10.38724
3 - 2 - -10.37984
4 - 2 - -10.37924
5 - 2 - -10.3351
6 - 2 - -1.06501
7 - 2 - -0.95261
8 - 2 - -0.92628
9 - 2 - -0.84384
10 - 2 - -0.7451
11 - 2 - -0.68326
12 - 2 - -0.67766
13 - 2 - -0.65657
14 - 2 - -0.6187
15 - 2 - -0.60218
16 - 2 - -0.59455
17 - 2 - -0.58701
18 - 2 - -0.55994
19 - 2 - -0.54351
20 - 2 - -0.54129
21 - 0 - -0.31286
22 - 0 - -0.15829
23 - 0 - -0.1215
24 - 0 - -0.11652
25 - 0 - -0.10982
26 - 0 - -0.09615
27 - 0 - -0.09086
28 - 0 - -0.08352
29 - 0 - -0.08142
30 - 0 - -0.07787
31 - 0 - -0.05999
32 - 0 - -0.04905
33 - 0 - -0.04422
34 - 0 - -0.04046
35 - 0 - -0.03802
36 - 0 - -0.02644
37 - 0 - -0.01234
38 - 0 - -0.00918
39 - 0 - 0.00011
40 - 0 - 0.00447
41 - 0 - 0.01151
42 - 0 - 0.02629
43 - 0 - 0.03133
44 - 0 - 0.05025
45 - 0 - 0.05644
46 - 0 - 0.06285
47 - 0 - 0.06603
48 - 0 - 0.07025
49 - 0 - 0.08302
50 - 0 - 0.08768
51 - 0 - 0.09381
52 - 0 - 0.11253
53 - 0 - 0.12132
54 - 0 - 0.13523
55 - 0 - 0.14617
56 - 0 - 0.16245
57 - 0 - 0.22596
58 - 0 - 0.22948
59 - 0 - 0.24544
60 - 0 - 0.25714
61 - 0 - 0.278
62 - 0 - 0.29134
63 - 0 - 0.30886
64 - 0 - 0.31665
65 - 0 - 0.32656
66 - 0 - 0.3447
67 - 0 - 0.34933
68 - 0 - 0.36001
69 - 0 - 0.36853
70 - 0 - 0.37843
71 - 0 - 0.39367
72 - 0 - 0.40146
73 - 0 - 0.41383
74 - 0 - 0.43258
75 - 0 - 0.44579
76 - 0 - 0.45844
77 - 0 - 0.46066
78 - 0 - 0.46585
79 - 0 - 0.47381
80 - 0 - 0.49251
81 - 0 - 0.50636
82 - 0 - 0.53666
83 - 0 - 0.54211
84 - 0 - 0.55127
85 - 0 - 0.57131
86 - 0 - 0.6218
87 - 0 - 0.66461
88 - 0 - 0.67218
89 - 0 - 0.69448
90 - 0 - 0.73053
91 - 0 - 0.7655
92 - 0 - 0.77854
93 - 0 - 0.78918
94 - 0 - 0.81067
95 - 0 - 0.8418
96 - 0 - 0.87502
97 - 0 - 0.93275
98 - 0 - 0.94894
99 - 0 - 0.96366
100 - 0 - 0.97393
101 - 0 - 1.00197
102 - 0 - 1.03106
103 - 0 - 1.0568
104 - 0 - 1.09059
105 - 0 - 1.10827
106 - 0 - 1.12681
107 - 0 - 1.12756
108 - 0 - 1.14079
109 - 0 - 1.18865
110 - 0 - 1.25857
111 - 0 - 1.27856
112 - 0 - 1.292
113 - 0 - 1.31535
114 - 0 - 1.36076
115 - 0 - 1.44707
116 - 0 - 1.48889
117 - 0 - 1.52412
118 - 0 - 1.55081
119 - 0 - 1.56734
120 - 0 - 1.61652
121 - 0 - 1.64241
122 - 0 - 1.70035
123 - 0 - 1.72428
124 - 0 - 1.75508
125 - 0 - 1.81276
126 - 0 - 1.85406
127 - 0 - 1.86964
128 - 0 - 1.93796
129 - 0 - 1.95199
130 - 0 - 1.98639
131 - 0 - 1.98956
132 - 0 - 2.0334
133 - 0 - 2.049
134 - 0 - 2.07026
135 - 0 - 2.10491
136 - 0 - 2.12226
137 - 0 - 2.13699
138 - 0 - 2.15352
139 - 0 - 2.18636
140 - 0 - 2.1946
141 - 0 - 2.20399
142 - 0 - 2.23735
143 - 0 - 2.26773
144 - 0 - 2.28388
145 - 0 - 2.33963
146 - 0 - 2.4153
147 - 0 - 2.4605
148 - 0 - 2.47162
149 - 0 - 2.49692
150 - 0 - 2.53695
151 - 0 - 2.54909
152 - 0 - 2.58587
153 - 0 - 2.60228
154 - 0 - 2.61514
155 - 0 - 2.65662
156 - 0 - 2.70484
157 - 0 - 2.73217
158 - 0 - 2.80605
159 - 0 - 2.89169
160 - 0 - 2.92563
161 - 0 - 2.93281
162 - 0 - 2.98552
163 - 0 - 3.03778
164 - 0 - 3.08142
165 - 0 - 3.08577
166 - 0 - 3.12005
167 - 0 - 3.13354
168 - 0 - 3.18199
169 - 0 - 3.20065
170 - 0 - 3.22345
171 - 0 - 3.24771
172 - 0 - 3.2498
173 - 0 - 3.31284
174 - 0 - 3.32183
175 - 0 - 3.33453
176 - 0 - 3.36738
177 - 0 - 3.39118
178 - 0 - 3.40321
179 - 0 - 3.43098
180 - 0 - 3.44642
181 - 0 - 3.46517
182 - 0 - 3.5283
183 - 0 - 3.63603
184 - 0 - 3.69329
185 - 0 - 3.71451
186 - 0 - 3.85009
187 - 0 - 3.96724
188 - 0 - 3.98282
189 - 0 - 3.98806
190 - 0 - 4.05791
191 - 0 - 4.07328
192 - 0 - 4.08851
193 - 0 - 4.12229
194 - 0 - 4.27092
195 - 0 - 4.48974
196 - 0 - 4.54635
197 - 0 - 23.48706
198 - 0 - 23.71906
199 - 0 - 23.78239
200 - 0 - 23.88764
201 - 0 - 23.94413
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.68469  
2 C 0.53146  
3 C -0.69622  
4 H 0.29418  
5 H 0.25105  
6 H 0.29838  
7 C -0.51411  
8 C -0.58942  
9 H 0.24382  
10 H 0.22145  
11 H 0.21925  
12 H 0.30409  
13 H 0.28786  
14 H 0.29944  
15 H 0.24908  
16 H 0.28437  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999131945 - -10.229920691
2 C1 Val(2S) 1.100508113 - -0.473901661
3 C1 Ryd(4S) 0.000966772 - 0.797912106
4 C1 Ryd(3S) 0.000088454 - 0.478892043
5 C1 Ryd(5S) 0.000001886 - 23.086792670
6 C1 Val(2p) 1.124041503 - -0.319862522
7 C1 Ryd(4p) 0.002612265 - 0.385379352
8 C1 Ryd(3p) 0.000247451 - 0.129904897
9 C1 Ryd(5p) 0.000063666 - 2.971254305
10 C1 Val(2p) 1.226579652 - -0.316993439
11 C1 Ryd(4p) 0.005047027 - 0.446004302
12 C1 Ryd(3p) 0.000242501 - 0.130645653
13 C1 Ryd(5p) 0.000043370 - 3.126158809
14 C1 Val(2p) 1.217010524 - -0.326907880
15 C1 Ryd(4p) 0.000339336 - 0.333243752
16 C1 Ryd(3p) 0.000059038 - 0.091341434
17 C1 Ryd(5p) 0.000021986 - 2.954639154
18 C1 Ryd(3d) 0.001909674 - 1.386091990
19 C1 Ryd(4d) 0.000076433 - 3.064991734
20 C1 Ryd(3d) 0.000519780 - 1.262371884
21 C1 Ryd(4d) 0.000071687 - 2.949754970
22 C1 Ryd(3d) 0.001746178 - 1.130174007
23 C1 Ryd(4d) 0.000050270 - 2.833027953
24 C1 Ryd(3d) 0.001292765 - 1.401157942
25 C1 Ryd(4d) 0.000202776 - 3.114651692
26 C1 Ryd(3d) 0.001784297 - 1.365982393
27 C1 Ryd(4d) 0.000033903 - 3.064697888
28 C2 Cor(1S) 1.999208563 - -10.344457870
29 C2 Val(2S) 0.967612924 - -0.457474559
30 C2 Ryd(4S) 0.000566892 - 1.274942691
31 C2 Ryd(3S) 0.000190967 - 0.967112726
32 C2 Ryd(5S) 0.000002854 - 21.619368635
33 C2 Val(2p) 1.019947274 - -0.287672814
34 C2 Ryd(3p) 0.003935374 - 0.516345275
35 C2 Ryd(4p) 0.000587128 - 0.757495525
36 C2 Ryd(5p) 0.000034534 - 2.767037420
37 C2 Val(2p) 1.017531863 - -0.287896837
38 C2 Ryd(3p) 0.004494860 - 0.551212670
39 C2 Ryd(4p) 0.000615861 - 0.695083217
40 C2 Ryd(5p) 0.000008216 - 2.847246971
41 C2 Val(2p) 0.448716611 - -0.338170034
42 C2 Ryd(3p) 0.000089265 - 0.307314778
43 C2 Ryd(4p) 0.000383499 - 0.632819371
44 C2 Ryd(5p) 0.000014390 - 2.201627306
45 C2 Ryd(4d) 0.000794429 - 2.557973719
46 C2 Ryd(3d) 0.000553681 - 2.348088094
47 C2 Ryd(4d) 0.000333761 - 2.477424876
48 C2 Ryd(3d) 0.000034273 - 1.722348203
49 C2 Ryd(4d) 0.000349382 - 2.467109598
50 C2 Ryd(3d) 0.000097014 - 1.718551839
51 C2 Ryd(4d) 0.000742429 - 2.562067905
52 C2 Ryd(3d) 0.000822486 - 2.386889539
53 C2 Ryd(4d) 0.000365095 - 2.572070261
54 C2 Ryd(3d) 0.000506758 - 1.770075520
55 C3 Cor(1S) 1.999121299 - -10.230089635
56 C3 Val(2S) 1.099743815 - -0.474015475
57 C3 Ryd(4S) 0.000975441 - 0.830750367
58 C3 Ryd(3S) 0.000140252 - 0.515555324
59 C3 Ryd(5S) 0.000002183 - 22.987625931
60 C3 Val(2p) 1.261228306 - -0.317762491
61 C3 Ryd(4p) 0.005027867 - 0.509810721
62 C3 Ryd(3p) 0.000215343 - 0.186722751
63 C3 Ryd(5p) 0.000027036 - 3.072405009
64 C3 Val(2p) 1.100727412 - -0.321785293
65 C3 Ryd(4p) 0.001900345 - 0.394775517
66 C3 Ryd(3p) 0.000320984 - 0.191293815
67 C3 Ryd(5p) 0.000064655 - 2.888599351
68 C3 Val(2p) 1.218287892 - -0.328212404
69 C3 Ryd(4p) 0.000364237 - 0.330631497
70 C3 Ryd(3p) 0.000057198 - 0.122204554
71 C3 Ryd(5p) 0.000021750 - 2.913223571
72 C3 Ryd(3d) 0.000397777 - 1.258994020
73 C3 Ryd(4d) 0.000230920 - 3.067785944
74 C3 Ryd(3d) 0.002428453 - 1.267643001
75 C3 Ryd(4d) 0.000021658 - 3.028099771
76 C3 Ryd(3d) 0.000044629 - 1.095059211
77 C3 Ryd(4d) 0.000128020 - 2.834577271
78 C3 Ryd(3d) 0.002899383 - 1.467294403
79 C3 Ryd(4d) 0.000030531 - 3.146460457
80 C3 Ryd(3d) 0.001779903 - 1.328916656
81 C3 Ryd(4d) 0.000034769 - 3.074530593
82 H4 Val(1S) 0.704373208 - -0.158959847
83 H4 Ryd(2S) 0.000887996 - 0.638835474
84 H4 Ryd(3S) 0.000068198 - 1.834405416
85 H4 Ryd(2p) 0.000165778 - 2.032010784
86 H4 Ryd(2p) 0.000140207 - 1.974509438
87 H4 Ryd(2p) 0.000182896 - 2.264019269
88 H5 Val(1S) 0.747515383 - -0.144447179
89 H5 Ryd(2S) 0.000895443 - 0.799004768
90 H5 Ryd(3S) 0.000087536 - 1.648521737
91 H5 Ryd(2p) 0.000206705 - 2.504095911
92 H5 Ryd(2p) 0.000131751 - 2.146259083
93 H5 Ryd(2p) 0.000111747 - 1.770100095
94 H6 Val(1S) 0.700169246 - -0.161719424
95 H6 Ryd(2S) 0.000889803 - 0.642090586
96 H6 Ryd(3S) 0.000070706 - 1.843745785
97 H6 Ryd(2p) 0.000158034 - 1.964764932
98 H6 Ryd(2p) 0.000133995 - 1.975137374
99 H6 Ryd(2p) 0.000194711 - 2.346985021
100 C7 Cor(1S) 1.999041015 - -10.240051687
101 C7 Val(2S) 1.036951482 - -0.451775534
102 C7 Ryd(3S) 0.001658457 - 0.846666897
103 C7 Ryd(4S) 0.000275835 - 1.002187583
104 C7 Ryd(5S) 0.000003602 - 22.601904422
105 C7 Val(2p) 1.087207687 - -0.310205626
106 C7 Ryd(4p) 0.003023955 - 0.541924863
107 C7 Ryd(3p) 0.000497174 - 0.472441280
108 C7 Ryd(5p) 0.000164908 - 2.886119005
109 C7 Val(2p) 1.170344289 - -0.317008076
110 C7 Ryd(4p) 0.003457613 - 0.376845403
111 C7 Ryd(3p) 0.000333040 - 0.311700540
112 C7 Ryd(5p) 0.000083431 - 2.954460810
113 C7 Val(2p) 1.202515974 - -0.320820021
114 C7 Ryd(4p) 0.000999839 - 0.418837145
115 C7 Ryd(3p) 0.000167648 - 0.229343327
116 C7 Ryd(5p) 0.000033545 - 2.911502334
117 C7 Ryd(3d) 0.002012692 - 1.570701368
118 C7 Ryd(4d) 0.000128305 - 3.254705820
119 C7 Ryd(3d) 0.001015993 - 1.149205313
120 C7 Ryd(4d) 0.000136646 - 2.816266315
121 C7 Ryd(3d) 0.001399192 - 1.357112119
122 C7 Ryd(4d) 0.000054001 - 3.138317624
123 C7 Ryd(3d) 0.000623466 - 1.386136829
124 C7 Ryd(4d) 0.000384146 - 3.206928606
125 C7 Ryd(3d) 0.001562044 - 1.376392476
126 C7 Ryd(4d) 0.000034614 - 3.076185789
127 C8 Cor(1S) 1.999356130 - -10.194324222
128 C8 Val(2S) 1.088367234 - -0.421933932
129 C8 Ryd(4S) 0.000630729 - 0.771961468
130 C8 Ryd(3S) 0.000184787 - 0.585541283
131 C8 Ryd(5S) 0.000000948 - 22.996847807
132 C8 Val(2p) 1.076716643 - -0.258861548
133 C8 Ryd(4p) 0.002417589 - 0.445289572
134 C8 Ryd(3p) 0.000370821 - 0.119391709
135 C8 Ryd(5p) 0.000088829 - 3.010203709
136 C8 Val(2p) 1.192146237 - -0.264306607
137 C8 Ryd(4p) 0.002010058 - 0.438460225
138 C8 Ryd(3p) 0.000167450 - 0.113112377
139 C8 Ryd(5p) 0.000057672 - 3.104236453
140 C8 Val(2p) 1.220385026 - -0.265316754
141 C8 Ryd(4p) 0.000984806 - 0.408798616
142 C8 Ryd(3p) 0.000075644 - 0.092813308
143 C8 Ryd(5p) 0.000013676 - 3.027545968
144 C8 Ryd(3d) 0.001225280 - 1.637431368
145 C8 Ryd(4d) 0.000045127 - 3.002350277
146 C8 Ryd(3d) 0.000072654 - 1.352085295
147 C8 Ryd(4d) 0.000151095 - 2.605366624
148 C8 Ryd(3d) 0.001760826 - 1.579016695
149 C8 Ryd(4d) 0.000029733 - 2.948204008
150 C8 Ryd(3d) 0.000474932 - 1.458943728
151 C8 Ryd(4d) 0.000082899 - 2.757438569
152 C8 Ryd(3d) 0.001568685 - 1.554966222
153 C8 Ryd(4d) 0.000031787 - 2.903841834
154 H9 Val(1S) 0.755397511 - -0.106058283
155 H9 Ryd(2S) 0.000246201 - 0.842512597
156 H9 Ryd(3S) 0.000084710 - 1.656701992
157 H9 Ryd(2p) 0.000197698 - 2.375731934
158 H9 Ryd(2p) 0.000136519 - 2.222308495
159 H9 Ryd(2p) 0.000120794 - 1.803775537
160 H10 Val(1S) 0.777402889 - -0.124005382
161 H10 Ryd(2S) 0.000549822 - 0.614611033
162 H10 Ryd(3S) 0.000092378 - 1.910075935
163 H10 Ryd(2p) 0.000141412 - 1.930553999
164 H10 Ryd(2p) 0.000142652 - 2.005216170
165 H10 Ryd(2p) 0.000216039 - 2.458125837
166 H11 Val(1S) 0.779603621 - -0.124652107
167 H11 Ryd(2S) 0.000538746 - 0.583725078
168 H11 Ryd(3S) 0.000094865 - 1.928803214
169 H11 Ryd(2p) 0.000156023 - 1.936848325
170 H11 Ryd(2p) 0.000172761 - 2.186256371
171 H11 Ryd(2p) 0.000185939 - 2.266581658
172 H12 Val(1S) 0.694171811 - -0.166735404
173 H12 Ryd(2S) 0.001083074 - 0.763811590
174 H12 Ryd(3S) 0.000092178 - 1.760055167
175 H12 Ryd(2p) 0.000137509 - 1.967017142
176 H12 Ryd(2p) 0.000216048 - 2.095569496
177 H12 Ryd(2p) 0.000209863 - 2.414215923
178 H13 Val(1S) 0.710451704 - -0.157054278
179 H13 Ryd(2S) 0.001053318 - 0.761497249
180 H13 Ryd(3S) 0.000103977 - 1.765978728
181 H13 Ryd(2p) 0.000119731 - 1.994593825
182 H13 Ryd(2p) 0.000249767 - 2.302599847
183 H13 Ryd(2p) 0.000161456 - 2.236067827
184 H14 Val(1S) 0.699098515 - -0.164088598
185 H14 Ryd(2S) 0.000904947 - 0.749621704
186 H14 Ryd(3S) 0.000074330 - 1.704108992
187 H14 Ryd(2p) 0.000164443 - 1.968942457
188 H14 Ryd(2p) 0.000111491 - 1.813558496
189 H14 Ryd(2p) 0.000206402 - 2.402483165
190 H15 Val(1S) 0.749501440 - -0.147021218
191 H15 Ryd(2S) 0.000868016 - 0.676998193
192 H15 Ryd(3S) 0.000089122 - 1.747819931
193 H15 Ryd(2p) 0.000085295 - 1.952246852
194 H15 Ryd(2p) 0.000258189 - 2.654887643
195 H15 Ryd(2p) 0.000113846 - 1.766760339
196 H16 Val(1S) 0.714114188 - -0.156733352
197 H16 Ryd(2S) 0.000962071 - 0.740519902
198 H16 Ryd(3S) 0.000080983 - 1.708187655
199 H16 Ryd(2p) 0.000189118 - 2.162804356
200 H16 Ryd(2p) 0.000119581 - 1.913028373
201 H16 Ryd(2p) 0.000160083 - 2.176817939

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.20%)p2.20(68.58%)d0.01(0.22%) 0.993956904 - -0.332154095
2 BD(1)C2(C1) 2s(33.03%)p2.03(66.92%)d0.00(0.05%) 1.005853435 - -0.345935847
3 BD(1)C1(H14) 1s(21.11%)p3.73(78.74%)d0.01(0.15%) 1.215291587 - -0.363779975
4 BD(1)H14(C1) 14s(99.97%)p0.00(0.03%) 0.699298832 - -0.162549454
5 BD(1)C1(H15) 1s(25.31%)p2.95(74.59%)d0.00(0.10%) 1.241824645 - -0.360533843
6 BD(1)H15(C1) 15s(99.98%)p0.00(0.02%) 0.749690553 - -0.145257137
7 BD(1)C1(H16) 1s(22.40%)p3.46(77.47%)d0.01(0.13%) 1.227394828 - -0.362965650
8 BD(1)H16(C1) 16s(99.97%)p0.00(0.03%) 0.714312908 - -0.155000827
9 BD(1)C2(C3) 2s(32.94%)p2.03(67.01%)d0.00(0.05%) 1.002629304 - -0.345034592
10 BD(1)C3(C2) 3s(31.14%)p2.20(68.63%)d0.01(0.23%) 1.000764384 - -0.334183521
11 BD(1)C2(C7) 2s(33.99%)p1.94(65.97%)d0.00(0.05%) 0.998199317 - -0.330973709
12 BD(1)C7(C2) 7s(29.72%)p2.36(70.09%)d0.01(0.19%) 1.011093981 - -0.333363247
13 BD(1)C3(H4) 3s(21.89%)p3.56(77.97%)d0.01(0.14%) 1.224228077 - -0.364517501
14 BD(1)H4(C3) 4s(99.97%)p0.00(0.03%) 0.704575672 - -0.157206201
15 BD(1)C3(H5) 3s(25.47%)p2.92(74.43%)d0.00(0.10%) 1.244820851 - -0.360176667
16 BD(1)H5(C3) 5s(99.98%)p0.00(0.02%) 0.747697300 - -0.142662794
17 BD(1)C3(H6) 3s(21.50%)p3.64(78.35%)d0.01(0.15%) 1.220591253 - -0.364811416
18 BD(1)H6(C3) 6s(99.97%)p0.00(0.03%) 0.700365350 - -0.160091261
19 BD(1)C7(C8) 7s(31.06%)p2.22(68.89%)d0.00(0.05%) 1.067430856 - -0.336469429
20 BD(1)C8(C7) 8s(28.22%)p2.54(71.68%)d0.00(0.10%) 0.928739272 - -0.272225584
21 BD(1)C7(H12) 7s(18.88%)p4.29(80.96%)d0.01(0.16%) 1.205971372 - -0.357642981
22 BD(1)H12(C7) 12s(99.97%)p0.00(0.03%) 0.694404297 - -0.164656666
23 BD(1)C7(H13) 7s(20.41%)p3.89(79.46%)d0.01(0.13%) 1.221696156 - -0.356440032
24 BD(1)H13(C7) 13s(99.97%)p0.00(0.03%) 0.710678450 - -0.154851754
25 BD(1)C8(H9) 8s(23.87%)p3.18(76.03%)d0.00(0.10%) 1.232400744 - -0.305098414
26 BD(1)H9(C8) 9s(99.98%)p0.00(0.02%) 0.755592062 - -0.104907555
27 BD(1)C8(H10) 8s(23.90%)p3.18(75.99%)d0.00(0.11%) 1.212538116 - -0.309079909
28 BD(1)H10(C8) 10s(99.97%)p0.00(0.03%) 0.777615687 - -0.122532247
29 BD(1)C8(H11) 8s(23.99%)p3.16(75.89%)d0.00(0.11%) 1.211609990 - -0.308753607
30 BD(1)H11(C8) 11s(99.97%)p0.00(0.03%) 0.779827815 - -0.123203333
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999129748 - -10.230145344
32 CR(1)C2 s(100.00%) 1.999208660 - -10.344429844
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999119335 - -10.230357346
34 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999037427 - -10.240378453
35 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999353956 - -10.194233220
36 LP*(1)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.449177167 - -0.336416874
37 RY*(1)C1 s(0.39%)p99.99(96.00%)d9.15(3.60%) 0.005405698 - 0.554772182
38 RY*(2)C1 s(3.60%)p15.04(54.09%)d11.77(42.31%) 0.000404228 - 0.683733810
39 RY*(3)C1 s(1.90%)p40.19(76.46%)d11.38(21.64%) 0.000332350 - 0.454356248
40 RY*(4)C1 s(44.63%)p0.80(35.56%)d0.44(19.82%) 0.000257774 - 1.720859846
41 RY*(5)C1 s(9.92%)p6.56(65.10%)d2.52(24.98%) 0.000240220 - 0.432401071
42 RY*(6)C1 s(1.27%)p30.70(39.09%)d46.83(59.64%) 0.000186439 - 1.152728887
43 RY*(7)C1 s(45.74%)p0.87(39.83%)d0.32(14.43%) 0.000095482 - 0.574803322
44 RY*(8)C1 s(9.40%)p2.52(23.69%)d7.12(66.91%) 0.000075859 - 1.204357810
45 RY*(9)C1 s(4.80%)p8.94(42.90%)d10.90(52.30%) 0.000051678 - 1.097110980
46 RY*(10)C1 s(0.73%)p11.30(8.21%)d99.99(91.06%) 0.000024667 - 0.827495700
47 RY*(11)C1 s(0.24%)p99.99(70.87%)d99.99(28.89%) 0.000000045 - 0.444149873
48 RY*(12)C1 s(0.13%)p99.99(97.64%)d16.67(2.23%) 0.000000204 - 2.983511482
49 RY*(13)C1 s(99.32%)p0.00(0.36%)d0.00(0.32%) 0.000000171 - 22.932817561
50 RY*(14)C1 s(4.24%)p1.20(5.09%)d21.36(90.66%) 0.000002204 - 3.176926335
51 RY*(15)C1 s(36.24%)p1.61(58.17%)d0.15(5.59%) 0.000004956 - 0.387388000
52 RY*(16)C1 s(0.08%)p73.55(5.69%)d99.99(94.23%) 0.000000228 - 2.719222042
53 RY*(17)C1 s(2.48%)p39.04(96.99%)d0.21(0.53%) 0.000000495 - 2.834928268
54 RY*(18)C1 s(0.00%)p1.00(0.72%)d99.99(99.27%) 0.000000039 - 3.203591225
55 RY*(19)C1 s(4.03%)p14.60(58.90%)d9.19(37.06%) 0.000006371 - 1.737898627
56 RY*(20)C1 s(2.06%)p1.75(3.61%)d45.72(94.33%) 0.000000681 - 3.248800318
57 RY*(21)C1 s(22.89%)p0.84(19.33%)d2.52(57.77%) 0.000004737 - 1.016115531
58 RY*(22)C1 s(5.86%)p0.40(2.32%)d15.67(91.82%) 0.000001014 - 3.099094526
59 RY*(1)C2 s(0.35%)p99.99(97.95%)d4.80(1.70%) 0.004696330 - 0.601811543
60 RY*(2)C2 s(0.28%)p99.99(92.58%)d25.15(7.14%) 0.004026894 - 0.644144528
61 RY*(3)C2 s(0.02%)p99.99(41.31%)d99.99(58.67%) 0.001469039 - 1.880614869
62 RY*(4)C2 s(20.84%)p1.34(27.84%)d2.46(51.32%) 0.001102579 - 1.851178801
63 RY*(5)C2 s(25.01%)p0.56(14.12%)d2.43(60.87%) 0.000624346 - 1.454625008
64 RY*(6)C2 s(48.08%)p0.29(13.80%)d0.79(38.11%) 0.000439536 - 1.479947663
65 RY*(7)C2 s(2.80%)p0.45(1.26%)d34.21(95.93%) 0.000363125 - 2.368554181
66 RY*(8)C2 s(23.18%)p0.12(2.74%)d3.20(74.08%) 0.000261713 - 1.665652574
67 RY*(9)C2 s(20.60%)p1.68(34.66%)d2.17(44.74%) 0.000188961 - 1.422828168
68 RY*(10)C2 s(1.08%)p32.96(35.55%)d58.76(63.37%) 0.000116658 - 1.151138857
69 RY*(11)C2 s(0.40%)p62.80(24.85%)d99.99(74.76%) 0.000083200 - 2.240576600
70 RY*(12)C2 s(0.27%)p69.42(18.68%)d99.99(81.05%) 0.000074691 - 2.428689026
71 RY*(13)C2 s(42.14%)p0.47(20.00%)d0.90(37.87%) 0.000016454 - 5.028469204
72 RY*(14)C2 s(9.23%)p3.58(33.09%)d6.25(57.68%) 0.000007427 - 1.521940307
73 RY*(15)C2 s(0.58%)p99.99(97.93%)d2.54(1.49%) 0.000000121 - 2.618811130
74 RY*(16)C2 s(0.21%)p10.63(2.20%)d99.99(97.60%) 0.000000066 - 1.708924546
75 RY*(17)C2 s(92.26%)p0.02(1.89%)d0.06(5.86%) 0.000000062 - 17.344872579
76 RY*(18)C2 s(2.29%)p30.73(70.49%)d11.86(27.22%) 0.000000217 - 0.986622244
77 RY*(19)C2 s(0.01%)p99.99(87.70%)d99.99(12.29%) 0.000000175 - 0.798060350
78 RY*(20)C2 s(0.01%)p1.00(95.36%)d0.05(4.64%) 0.000000010 - 2.413848382
79 RY*(21)C2 s(5.47%)p0.01(0.07%)d17.27(94.46%) 0.000000107 - 3.400552020
80 RY*(22)C2 s(4.91%)p17.53(86.06%)d1.84(9.03%) 0.000000788 - 2.695462313
81 RY*(1)C3 s(3.44%)p27.18(93.41%)d0.92(3.15%) 0.004495655 - 0.614692003
82 RY*(2)C3 s(30.50%)p1.85(56.35%)d0.43(13.16%) 0.000761226 - 0.968028157
83 RY*(3)C3 s(0.19%)p99.99(85.12%)d76.24(14.68%) 0.000399481 - 0.467456087
84 RY*(4)C3 s(6.88%)p11.18(76.93%)d2.35(16.19%) 0.000277919 - 0.374505559
85 RY*(5)C3 s(46.37%)p0.54(25.18%)d0.61(28.45%) 0.000197899 - 1.180288838
86 RY*(6)C3 s(8.09%)p2.83(22.93%)d8.52(68.97%) 0.000195605 - 1.163588085
87 RY*(7)C3 s(2.83%)p10.72(30.32%)d23.63(66.85%) 0.000161394 - 0.993606618
88 RY*(8)C3 s(33.64%)p1.14(38.51%)d0.83(27.86%) 0.000094977 - 0.868793676
89 RY*(9)C3 s(6.55%)p2.67(17.47%)d11.60(75.98%) 0.000058296 - 1.549772153
90 RY*(10)C3 s(3.86%)p23.90(92.16%)d1.03(3.99%) 0.000006785 - 2.831240231
91 RY*(11)C3 s(2.05%)p31.29(64.06%)d16.56(33.89%) 0.000012469 - 0.932658679
92 RY*(12)C3 s(0.04%)p99.99(98.35%)d44.61(1.62%) 0.000000029 - 2.977656718
93 RY*(13)C3 s(95.46%)p0.02(1.46%)d0.03(3.08%) 0.000000076 - 21.964752073
94 RY*(14)C3 s(1.24%)p3.85(4.76%)d76.11(94.01%) 0.000000438 - 3.176602363
95 RY*(15)C3 s(31.50%)p1.70(53.69%)d0.47(14.82%) 0.000008298 - 1.007936858
96 RY*(16)C3 s(0.02%)p99.99(1.86%)d99.99(98.12%) 0.000000006 - 3.335360356
97 RY*(17)C3 s(0.08%)p86.99(6.63%)d99.99(93.30%) 0.000003828 - 0.950080140
98 RY*(18)C3 s(0.08%)p99.99(10.02%)d99.99(89.89%) 0.000007803 - 2.401202318
99 RY*(19)C3 s(12.72%)p6.45(82.12%)d0.41(5.16%) 0.000005982 - 1.505093277
100 RY*(20)C3 s(9.12%)p0.24(2.23%)d9.72(88.66%) 0.000000630 - 3.096882950
101 RY*(21)C3 s(3.73%)p8.75(32.63%)d17.07(63.64%) 0.000008906 - 0.951292682
102 RY*(22)C3 s(1.64%)p2.71(4.44%)d57.36(93.92%) 0.000000451 - 3.183651068
103 RY*(1)H4 s(97.90%)p0.02(2.10%) 0.000906563 - 0.692363261
104 RY*(2)H4 s(13.24%)p6.55(86.76%) 0.000116903 - 1.859326872
105 RY*(3)H4 s(11.83%)p7.45(88.17%) 0.000117604 - 1.802533406
106 RY*(4)H4 s(69.83%)p0.43(30.17%) 0.000054524 - 2.015349878
107 RY*(5)H4 s(7.23%)p12.83(92.77%) 0.000047018 - 2.372453319
108 RY*(1)H5 s(96.83%)p0.03(3.17%) 0.000924019 - 0.847829644
109 RY*(2)H5 s(69.07%)p0.45(30.93%) 0.000114181 - 2.202745503
110 RY*(3)H5 s(0.02%)p99.99(99.98%) 0.000111714 - 1.769397808
111 RY*(4)H5 s(4.13%)p23.21(95.87%) 0.000076346 - 2.002920373
112 RY*(5)H5 s(29.97%)p2.34(70.03%) 0.000025006 - 2.043303880
113 RY*(1)H6 s(97.08%)p0.03(2.92%) 0.000915518 - 0.707899678
114 RY*(2)H6 s(0.68%)p99.99(99.32%) 0.000121752 - 1.792282441
115 RY*(3)H6 s(27.69%)p2.61(72.31%) 0.000119892 - 1.927962643
116 RY*(4)H6 s(59.19%)p0.69(40.81%) 0.000054463 - 2.116583613
117 RY*(5)H6 s(15.40%)p5.49(84.60%) 0.000039520 - 2.226367159
118 RY*(1)C7 s(0.13%)p99.99(94.07%)d43.36(5.80%) 0.004934088 - 0.638003624
119 RY*(2)C7 s(0.69%)p99.99(79.57%)d28.76(19.75%) 0.001147108 - 0.857093944
120 RY*(3)C7 s(45.71%)p0.45(20.59%)d0.74(33.71%) 0.000928581 - 1.188244303
121 RY*(4)C7 s(10.39%)p7.94(82.47%)d0.69(7.14%) 0.000648573 - 1.147883424
122 RY*(5)C7 s(8.09%)p4.71(38.14%)d6.64(53.77%) 0.000431544 - 1.026544507
123 RY*(6)C7 s(18.26%)p3.46(63.21%)d1.02(18.53%) 0.000252218 - 1.307234967
124 RY*(7)C7 s(41.00%)p0.96(39.20%)d0.48(19.80%) 0.000148680 - 1.451012606
125 RY*(8)C7 s(1.86%)p11.05(20.61%)d41.59(77.53%) 0.000146830 - 0.967800245
126 RY*(9)C7 s(0.14%)p91.86(12.57%)d99.99(87.29%) 0.000082429 - 2.359749433
127 RY*(10)C7 s(6.64%)p6.44(42.77%)d7.62(50.59%) 0.000086540 - 2.179383371
128 RY*(11)C7 s(25.64%)p1.47(37.63%)d1.43(36.74%) 0.000042387 - 0.893986624
129 RY*(12)C7 s(11.21%)p5.13(57.45%)d2.80(31.34%) 0.000020633 - 2.018336380
130 RY*(13)C7 s(21.39%)p3.47(74.28%)d0.20(4.32%) 0.000000610 - 2.787514976
131 RY*(14)C7 s(1.51%)p6.78(10.27%)d58.28(88.22%) 0.000006267 - 2.828441081
132 RY*(15)C7 s(92.33%)p0.05(4.85%)d0.03(2.83%) 0.000000237 - 21.186818533
133 RY*(16)C7 s(0.05%)p99.99(5.41%)d99.99(94.54%) 0.000000124 - 1.434662796
134 RY*(17)C7 s(0.28%)p99.99(84.61%)d53.71(15.11%) 0.000000090 - 0.391953898
135 RY*(18)C7 s(0.07%)p82.72(5.67%)d99.99(94.26%) 0.000000024 - 3.200405233
136 RY*(19)C7 s(0.33%)p99.99(94.06%)d17.27(5.61%) 0.000000154 - 2.921904332
137 RY*(20)C7 s(9.46%)p1.08(10.26%)d8.48(80.27%) 0.000000708 - 2.756834252
138 RY*(21)C7 s(3.24%)p4.84(15.68%)d25.00(81.07%) 0.000002345 - 1.369072847
139 RY*(22)C7 s(1.51%)p4.80(7.25%)d60.40(91.24%) 0.000000632 - 2.957437689
140 RY*(1)C8 s(8.10%)p11.01(89.20%)d0.33(2.69%) 0.002566030 - 0.659218042
141 RY*(2)C8 s(0.05%)p99.99(87.40%)d99.99(12.55%) 0.001130080 - 0.766879882
142 RY*(3)C8 s(16.86%)p4.39(74.01%)d0.54(9.13%) 0.000427039 - 1.616623250
143 RY*(4)C8 s(46.42%)p0.76(35.42%)d0.39(18.15%) 0.000286676 - 0.991185973
144 RY*(5)C8 s(16.31%)p3.94(64.26%)d1.19(19.43%) 0.000172433 - 0.428371871
145 RY*(6)C8 s(1.83%)p19.84(36.22%)d33.93(61.95%) 0.000080402 - 1.279473082
146 RY*(7)C8 s(5.53%)p4.12(22.80%)d12.95(71.66%) 0.000039142 - 1.636006075
147 RY*(8)C8 s(62.50%)p0.45(27.90%)d0.15(9.60%) 0.000009969 - 0.588228239
148 RY*(9)C8 s(11.47%)p5.80(66.54%)d1.92(21.99%) 0.000009201 - 2.093674132
149 RY*(10)C8 s(19.95%)p3.46(69.07%)d0.55(10.98%) 0.000007733 - 0.419464899
150 RY*(11)C8 s(0.06%)p99.99(91.92%)d99.99(8.02%) 0.000008402 - 0.123815630
151 RY*(12)C8 s(1.84%)p12.14(22.28%)d41.33(75.88%) 0.000010360 - 2.142061117
152 RY*(13)C8 s(4.50%)p4.02(18.08%)d17.21(77.42%) 0.000007860 - 1.366601071
153 RY*(14)C8 s(1.03%)p2.37(2.44%)d93.65(96.53%) 0.000005744 - 2.982126404
154 RY*(15)C8 s(0.01%)p1.00(5.68%)d16.59(94.31%) 0.000000066 - 2.876993657
155 RY*(16)C8 s(1.46%)p48.38(70.52%)d19.23(28.02%) 0.000005259 - 1.603311347
156 RY*(17)C8 s(0.25%)p11.02(2.79%)d99.99(96.96%) 0.000000233 - 1.568944620
157 RY*(18)C8 s(0.35%)p8.05(2.79%)d99.99(96.86%) 0.000000038 - 2.875963801
158 RY*(19)C8 s(1.92%)p3.18(6.10%)d47.86(91.98%) 0.000007294 - 1.673526292
159 RY*(20)C8 s(99.42%)p0.00(0.48%)d0.00(0.10%) 0.000000114 - 22.875771068
160 RY*(21)C8 s(0.07%)p99.99(99.52%)d6.31(0.41%) 0.000000095 - 3.066006267
161 RY*(22)C8 s(0.08%)p59.64(4.98%)d99.99(94.93%) 0.000001050 - 3.264248073
162 RY*(1)H9 s(85.79%)p0.17(14.21%) 0.000283010 - 1.084805464
163 RY*(2)H9 s(47.57%)p1.10(52.43%) 0.000121543 - 1.845761525
164 RY*(3)H9 s(0.20%)p99.99(99.80%) 0.000120643 - 1.801625448
165 RY*(4)H9 s(51.02%)p0.96(48.98%) 0.000056150 - 1.974702693
166 RY*(5)H9 s(15.45%)p5.47(84.55%) 0.000010024 - 2.192984696
167 RY*(1)H10 s(96.84%)p0.03(3.16%) 0.000567006 - 0.706457756
168 RY*(2)H10 s(37.22%)p1.69(62.78%) 0.000142693 - 1.895235009
169 RY*(3)H10 s(1.90%)p51.57(98.10%) 0.000123850 - 1.844120054
170 RY*(4)H10 s(56.36%)p0.77(43.64%) 0.000063239 - 2.078149189
171 RY*(5)H10 s(7.71%)p11.98(92.29%) 0.000032718 - 2.393147831
172 RY*(1)H11 s(97.32%)p0.03(2.68%) 0.000552950 - 0.668068144
173 RY*(2)H11 s(30.96%)p2.23(69.04%) 0.000145153 - 1.907890286
174 RY*(3)H11 s(9.37%)p9.67(90.63%) 0.000124843 - 1.850709846
175 RY*(4)H11 s(55.45%)p0.80(44.55%) 0.000066607 - 2.070112382
176 RY*(5)H11 s(6.93%)p13.42(93.07%) 0.000034587 - 2.403985215
177 RY*(1)H12 s(96.66%)p0.03(3.34%) 0.001120677 - 0.830796501
178 RY*(2)H12 s(41.31%)p1.42(58.69%) 0.000159468 - 1.810758940
179 RY*(3)H12 s(0.16%)p99.99(99.84%) 0.000133271 - 1.971577090
180 RY*(4)H12 s(45.66%)p1.19(54.34%) 0.000048641 - 2.176024633
181 RY*(5)H12 s(16.25%)p5.15(83.75%) 0.000044128 - 2.209433417
182 RY*(1)H13 s(97.15%)p0.03(2.85%) 0.001085665 - 0.823784455
183 RY*(2)H13 s(48.01%)p1.08(51.99%) 0.000160426 - 1.849276919
184 RY*(3)H13 s(0.72%)p99.99(99.28%) 0.000115117 - 1.999001790
185 RY*(4)H13 s(9.54%)p9.48(90.46%) 0.000053467 - 2.516013204
186 RY*(5)H13 s(44.61%)p1.24(55.39%) 0.000046826 - 1.870458584
187 RY*(1)H14 s(94.64%)p0.06(5.36%) 0.000953754 - 0.829822439
188 RY*(2)H14 s(35.12%)p1.85(64.88%) 0.000122968 - 1.944251978
189 RY*(3)H14 s(4.98%)p19.06(95.02%) 0.000103971 - 1.835843550
190 RY*(4)H14 s(41.15%)p1.43(58.85%) 0.000053673 - 2.005231755
191 RY*(5)H14 s(24.13%)p3.14(75.87%) 0.000026930 - 2.022025945
192 RY*(1)H15 s(96.73%)p0.03(3.27%) 0.000896685 - 0.747393413
193 RY*(2)H15 s(64.91%)p0.54(35.09%) 0.000113994 - 2.155777036
194 RY*(3)H15 s(0.22%)p99.99(99.78%) 0.000113871 - 1.759925214
195 RY*(4)H15 s(12.79%)p6.82(87.21%) 0.000072374 - 2.011001006
196 RY*(5)H15 s(25.37%)p2.94(74.63%) 0.000028432 - 2.122852208
197 RY*(1)H16 s(95.88%)p0.04(4.12%) 0.001002185 - 0.806339179
198 RY*(2)H16 s(35.70%)p1.80(64.30%) 0.000125238 - 1.907349105
199 RY*(3)H16 s(14.22%)p6.03(85.78%) 0.000100917 - 1.957065193
200 RY*(4)H16 s(30.06%)p2.33(69.94%) 0.000058641 - 1.977694840
201 RY*(5)H16 s(24.16%)p3.14(75.84%) 0.000026137 - 2.051177384

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 202, 203 1.983668222 - -0.906207874
2 BD(1)C1-H14 204, 205 1.909259845 - -0.697130224
3 BD(1)C1-H15 206, 207 1.984586791 - -0.709482528
4 BD(1)C1-H16 208, 209 1.935355527 - -0.701447763
5 BD(1)C2-C3 210, 211 1.983440531 - -0.909275625
6 BD(1)C2-C7 212, 213 1.980820848 - -0.904326468
7 BD(1)C3-H4 214, 215 1.922179422 - -0.700727661
8 BD(1)C3-H5 216, 217 1.985870392 - -0.710282134
9 BD(1)C3-H6 218, 219 1.915136303 - -0.699868938
10 BD(1)C7-C8 220, 221 1.988012585 - -0.808438167
11 BD(1)C7-H12 222, 223 1.885272691 - -0.682827015
12 BD(1)C7-H13 224, 225 1.916275450 - -0.688219612
13 BD(1)C8-H9 226, 227 1.984361111 - -0.660256125
14 BD(1)C8-H10 228, 229 1.984303956 - -0.667223730
15 BD(1)C8-H11 230, 231 1.985660373 - -0.668426058
16 CR(1)C1 232 1.999129748 - -10.230145344
17 CR(1)C2 233 1.999208660 - -10.344429844
18 CR(1)C3 234 1.999119335 - -10.230357346
19 CR(1)C7 235 1.999037427 - -10.240378453
20 CR(1)C8 236 1.999353956 - -10.194233220
21 LP*(1)C2 237 0.449177167 - -0.336416874
22 RY*(1)C1 238 0.005405698 - 0.554772182
23 RY*(2)C1 239 0.000404228 - 0.683733810
24 RY*(3)C1 240 0.000332350 - 0.454356248
25 RY*(4)C1 241 0.000257774 - 1.720859846
26 RY*(5)C1 242 0.000240220 - 0.432401071
27 RY*(6)C1 243 0.000186439 - 1.152728887
28 RY*(7)C1 244 0.000095482 - 0.574803322
29 RY*(8)C1 245 0.000075859 - 1.204357810
30 RY*(9)C1 246 0.000051678 - 1.097110980
31 RY*(10)C1 247 0.000024667 - 0.827495700
32 RY*(11)C1 248 0.000000045 - 0.444149873
33 RY*(12)C1 249 0.000000204 - 2.983511482
34 RY*(13)C1 250 0.000000171 - 22.932817561
35 RY*(14)C1 251 0.000002204 - 3.176926335
36 RY*(15)C1 252 0.000004956 - 0.387388000
37 RY*(16)C1 253 0.000000228 - 2.719222042
38 RY*(17)C1 254 0.000000495 - 2.834928268
39 RY*(18)C1 255 0.000000039 - 3.203591225
40 RY*(19)C1 256 0.000006371 - 1.737898627
41 RY*(20)C1 257 0.000000681 - 3.248800318
42 RY*(21)C1 258 0.000004737 - 1.016115531
43 RY*(22)C1 259 0.000001014 - 3.099094526
44 RY*(1)C2 260 0.004696330 - 0.601811543
45 RY*(2)C2 261 0.004026894 - 0.644144528
46 RY*(3)C2 262 0.001469039 - 1.880614869
47 RY*(4)C2 263 0.001102579 - 1.851178801
48 RY*(5)C2 264 0.000624346 - 1.454625008
49 RY*(6)C2 265 0.000439536 - 1.479947663
50 RY*(7)C2 266 0.000363125 - 2.368554181
51 RY*(8)C2 267 0.000261713 - 1.665652574
52 RY*(9)C2 268 0.000188961 - 1.422828168
53 RY*(10)C2 269 0.000116658 - 1.151138857
54 RY*(11)C2 270 0.000083200 - 2.240576600
55 RY*(12)C2 271 0.000074691 - 2.428689026
56 RY*(13)C2 272 0.000016454 - 5.028469204
57 RY*(14)C2 273 0.000007427 - 1.521940307
58 RY*(15)C2 274 0.000000121 - 2.618811130
59 RY*(16)C2 275 0.000000066 - 1.708924546
60 RY*(17)C2 276 0.000000062 - 17.344872579
61 RY*(18)C2 277 0.000000217 - 0.986622244
62 RY*(19)C2 278 0.000000175 - 0.798060350
63 RY*(20)C2 279 0.000000010 - 2.413848382
64 RY*(21)C2 280 0.000000107 - 3.400552020
65 RY*(22)C2 281 0.000000788 - 2.695462313
66 RY*(1)C3 282 0.004495655 - 0.614692003
67 RY*(2)C3 283 0.000761226 - 0.968028157
68 RY*(3)C3 284 0.000399481 - 0.467456087
69 RY*(4)C3 285 0.000277919 - 0.374505559
70 RY*(5)C3 286 0.000197899 - 1.180288838
71 RY*(6)C3 287 0.000195605 - 1.163588085
72 RY*(7)C3 288 0.000161394 - 0.993606618
73 RY*(8)C3 289 0.000094977 - 0.868793676
74 RY*(9)C3 290 0.000058296 - 1.549772153
75 RY*(10)C3 291 0.000006785 - 2.831240231
76 RY*(11)C3 292 0.000012469 - 0.932658679
77 RY*(12)C3 293 0.000000029 - 2.977656718
78 RY*(13)C3 294 0.000000076 - 21.964752073
79 RY*(14)C3 295 0.000000438 - 3.176602363
80 RY*(15)C3 296 0.000008298 - 1.007936858
81 RY*(16)C3 297 0.000000006 - 3.335360356
82 RY*(17)C3 298 0.000003828 - 0.950080140
83 RY*(18)C3 299 0.000007803 - 2.401202318
84 RY*(19)C3 300 0.000005982 - 1.505093277
85 RY*(20)C3 301 0.000000630 - 3.096882950
86 RY*(21)C3 302 0.000008906 - 0.951292682
87 RY*(22)C3 303 0.000000451 - 3.183651068
88 RY*(1)H4 304 0.000906563 - 0.692363261
89 RY*(2)H4 305 0.000116903 - 1.859326872
90 RY*(3)H4 306 0.000117604 - 1.802533406
91 RY*(4)H4 307 0.000054524 - 2.015349878
92 RY*(5)H4 308 0.000047018 - 2.372453319
93 RY*(1)H5 309 0.000924019 - 0.847829644
94 RY*(2)H5 310 0.000114181 - 2.202745503
95 RY*(3)H5 311 0.000111714 - 1.769397808
96 RY*(4)H5 312 0.000076346 - 2.002920373
97 RY*(5)H5 313 0.000025006 - 2.043303880
98 RY*(1)H6 314 0.000915518 - 0.707899678
99 RY*(2)H6 315 0.000121752 - 1.792282441
100 RY*(3)H6 316 0.000119892 - 1.927962643
101 RY*(4)H6 317 0.000054463 - 2.116583613
102 RY*(5)H6 318 0.000039520 - 2.226367159
103 RY*(1)C7 319 0.004934088 - 0.638003624
104 RY*(2)C7 320 0.001147108 - 0.857093944
105 RY*(3)C7 321 0.000928581 - 1.188244303
106 RY*(4)C7 322 0.000648573 - 1.147883424
107 RY*(5)C7 323 0.000431544 - 1.026544507
108 RY*(6)C7 324 0.000252218 - 1.307234967
109 RY*(7)C7 325 0.000148680 - 1.451012606
110 RY*(8)C7 326 0.000146830 - 0.967800245
111 RY*(9)C7 327 0.000082429 - 2.359749433
112 RY*(10)C7 328 0.000086540 - 2.179383371
113 RY*(11)C7 329 0.000042387 - 0.893986624
114 RY*(12)C7 330 0.000020633 - 2.018336380
115 RY*(13)C7 331 0.000000610 - 2.787514976
116 RY*(14)C7 332 0.000006267 - 2.828441081
117 RY*(15)C7 333 0.000000237 - 21.186818533
118 RY*(16)C7 334 0.000000124 - 1.434662796
119 RY*(17)C7 335 0.000000090 - 0.391953898
120 RY*(18)C7 336 0.000000024 - 3.200405233
121 RY*(19)C7 337 0.000000154 - 2.921904332
122 RY*(20)C7 338 0.000000708 - 2.756834252
123 RY*(21)C7 339 0.000002345 - 1.369072847
124 RY*(22)C7 340 0.000000632 - 2.957437689
125 RY*(1)C8 341 0.002566030 - 0.659218042
126 RY*(2)C8 342 0.001130080 - 0.766879882
127 RY*(3)C8 343 0.000427039 - 1.616623250
128 RY*(4)C8 344 0.000286676 - 0.991185973
129 RY*(5)C8 345 0.000172433 - 0.428371871
130 RY*(6)C8 346 0.000080402 - 1.279473082
131 RY*(7)C8 347 0.000039142 - 1.636006075
132 RY*(8)C8 348 0.000009969 - 0.588228239
133 RY*(9)C8 349 0.000009201 - 2.093674132
134 RY*(10)C8 350 0.000007733 - 0.419464899
135 RY*(11)C8 351 0.000008402 - 0.123815630
136 RY*(12)C8 352 0.000010360 - 2.142061117
137 RY*(13)C8 353 0.000007860 - 1.366601071
138 RY*(14)C8 354 0.000005744 - 2.982126404
139 RY*(15)C8 355 0.000000066 - 2.876993657
140 RY*(16)C8 356 0.000005259 - 1.603311347
141 RY*(17)C8 357 0.000000233 - 1.568944620
142 RY*(18)C8 358 0.000000038 - 2.875963801
143 RY*(19)C8 359 0.000007294 - 1.673526292
144 RY*(20)C8 360 0.000000114 - 22.875771068
145 RY*(21)C8 361 0.000000095 - 3.066006267
146 RY*(22)C8 362 0.000001050 - 3.264248073
147 RY*(1)H9 363 0.000283010 - 1.084805464
148 RY*(2)H9 364 0.000121543 - 1.845761525
149 RY*(3)H9 365 0.000120643 - 1.801625448
150 RY*(4)H9 366 0.000056150 - 1.974702693
151 RY*(5)H9 367 0.000010024 - 2.192984696
152 RY*(1)H10 368 0.000567006 - 0.706457756
153 RY*(2)H10 369 0.000142693 - 1.895235009
154 RY*(3)H10 370 0.000123850 - 1.844120054
155 RY*(4)H10 371 0.000063239 - 2.078149189
156 RY*(5)H10 372 0.000032718 - 2.393147831
157 RY*(1)H11 373 0.000552950 - 0.668068144
158 RY*(2)H11 374 0.000145153 - 1.907890286
159 RY*(3)H11 375 0.000124843 - 1.850709846
160 RY*(4)H11 376 0.000066607 - 2.070112382
161 RY*(5)H11 377 0.000034587 - 2.403985215
162 RY*(1)H12 378 0.001120677 - 0.830796501
163 RY*(2)H12 379 0.000159468 - 1.810758940
164 RY*(3)H12 380 0.000133271 - 1.971577090
165 RY*(4)H12 381 0.000048641 - 2.176024633
166 RY*(5)H12 382 0.000044128 - 2.209433417
167 RY*(1)H13 383 0.001085665 - 0.823784455
168 RY*(2)H13 384 0.000160426 - 1.849276919
169 RY*(3)H13 385 0.000115117 - 1.999001790
170 RY*(4)H13 386 0.000053467 - 2.516013204
171 RY*(5)H13 387 0.000046826 - 1.870458584
172 RY*(1)H14 388 0.000953754 - 0.829822439
173 RY*(2)H14 389 0.000122968 - 1.944251978
174 RY*(3)H14 390 0.000103971 - 1.835843550
175 RY*(4)H14 391 0.000053673 - 2.005231755
176 RY*(5)H14 392 0.000026930 - 2.022025945
177 RY*(1)H15 393 0.000896685 - 0.747393413
178 RY*(2)H15 394 0.000113994 - 2.155777036
179 RY*(3)H15 395 0.000113871 - 1.759925214
180 RY*(4)H15 396 0.000072374 - 2.011001006
181 RY*(5)H15 397 0.000028432 - 2.122852208
182 RY*(1)H16 398 0.001002185 - 0.806339179
183 RY*(2)H16 399 0.000125238 - 1.907349105
184 RY*(3)H16 400 0.000100917 - 1.957065193
185 RY*(4)H16 401 0.000058641 - 1.977694840
186 RY*(5)H16 402 0.000026137 - 2.051177384
187 BD*(1)C1-C2 0.016142117 - 0.228117932
188 BD*(1)C1-H14 0.005330574 - 0.170800795
189 BD*(1)C1-H15 0.006928406 - 0.203691547
190 BD*(1)C1-H16 0.006352209 - 0.183481285
191 BD*(1)C2-C3 0.019953157 - 0.230057513
192 BD*(1)C2-C7 0.028472449 - 0.239989512
193 BD*(1)C3-H4 0.006624327 - 0.179003958
194 BD*(1)C3-H5 0.006647758 - 0.207442674
195 BD*(1)C3-H6 0.005820299 - 0.174966261
196 BD*(1)C7-C8 0.008157542 - 0.199743154
197 BD*(1)C7-H12 0.015102978 - 0.160527368
198 BD*(1)C7-H13 0.016099156 - 0.176927826
199 BD*(1)C8-H9 0.003631694 - 0.250250156
200 BD*(1)C8-H10 0.005849846 - 0.235611574
201 BD*(1)C8-H11 0.005777432 - 0.236469118

Quote

My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant