WebMO Job Summary

147396: C6H4 cis-hexene-3-di-1,5-yne, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C6H4
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -230.956502297 Hartree
Dipole Moment 0.1734 Debye
Server class (148290)
CPU time 19.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.3352887 0.24467889382
b 2.4912591 0.08309945876
c 1.8596668 0.06203180735

Partial Charges

Atom Symbol Charge
1 C -0.370540  
2 C -0.370540  
3 C 0.468975  
4 C -0.358447  
5 H 0.146674  
6 H 0.113338  
7 C 0.468975  
8 C -0.358447  
9 H 0.146674  
10 H 0.113338  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -10.21471
2 B2 2 - -10.21393
3 B2 2 - -10.18607
4 A1 2 - -10.18606
5 B2 2 - -10.17911
6 A1 2 - -10.17911
7 A1 2 - -0.83967
8 B2 2 - -0.77458
9 A1 2 - -0.74125
10 B2 2 - -0.65722
11 A1 2 - -0.56869
12 B2 2 - -0.53255
13 A1 2 - -0.51499
14 A1 2 - -0.48505
15 B2 2 - -0.42477
16 B1 2 - -0.37191
17 A2 2 - -0.31477
18 A1 2 - -0.29389
19 B2 2 - -0.29111
20 B1 2 - -0.24609
21 A2 0 - -0.07114
22 A1 0 - -0.00815
23 A1 0 - 0.01528
24 B2 0 - 0.02102
25 B2 0 - 0.0301
26 A1 0 - 0.03328
27 B1 0 - 0.03576
28 B2 0 - 0.04177
29 A1 0 - 0.05603
30 A2 0 - 0.06571
31 B1 0 - 0.07158
32 A1 0 - 0.07556
33 B2 0 - 0.08779
34 B1 0 - 0.09629
35 A1 0 - 0.10294
36 A1 0 - 0.12526
37 B2 0 - 0.12663
38 A2 0 - 0.13101
39 A2 0 - 0.15477
40 B1 0 - 0.15967
41 A1 0 - 0.16339
42 B2 0 - 0.16381
43 B2 0 - 0.17387
44 A1 0 - 0.18849
45 A1 0 - 0.19056
46 A2 0 - 0.19722
47 B2 0 - 0.20109
48 A1 0 - 0.20479
49 B2 0 - 0.21544
50 A1 0 - 0.234
51 B2 0 - 0.24292
52 B2 0 - 0.2669
53 A1 0 - 0.28655
54 B2 0 - 0.33944
55 A1 0 - 0.37957
56 B2 0 - 0.39902
57 B2 0 - 0.42353
58 A1 0 - 0.45598
59 A1 0 - 0.46584
60 B1 0 - 0.49275
61 B1 0 - 0.50841
62 A1 0 - 0.51484
63 B2 0 - 0.52614
64 B1 0 - 0.53713
65 A2 0 - 0.54296
66 A2 0 - 0.57053
67 B2 0 - 0.57221
68 A1 0 - 0.57636
69 A2 0 - 0.6137
70 A1 0 - 0.61385
71 B1 0 - 0.61601
72 B2 0 - 0.62049
73 A1 0 - 0.64705
74 B2 0 - 0.67345
75 A1 0 - 0.67661
76 B1 0 - 0.68013
77 A2 0 - 0.69372
78 B2 0 - 0.70932
79 A1 0 - 0.7148
80 B1 0 - 0.71977
81 B2 0 - 0.72398
82 A1 0 - 0.7547
83 B2 0 - 0.79546
84 A2 0 - 0.79812
85 B2 0 - 0.81273
86 A1 0 - 0.82564
87 B2 0 - 0.84233
88 A1 0 - 0.8769
89 A2 0 - 0.90617
90 B2 0 - 0.9285
91 A1 0 - 0.93279
92 B2 0 - 0.95238
93 B1 0 - 0.9692
94 A1 0 - 0.99655
95 B1 0 - 1.06332
96 A1 0 - 1.06384
97 B2 0 - 1.07094
98 A1 0 - 1.12685
99 B2 0 - 1.1355
100 A2 0 - 1.16058
101 B2 0 - 1.20438
102 A2 0 - 1.27562
103 A1 0 - 1.31131
104 A1 0 - 1.3734
105 B2 0 - 1.38113
106 B1 0 - 1.39866
107 B2 0 - 1.41863
108 B2 0 - 1.53239
109 A2 0 - 1.5558
110 A1 0 - 1.56118
111 B2 0 - 1.57599
112 A1 0 - 1.58417
113 B1 0 - 1.72846
114 B2 0 - 1.82265
115 A2 0 - 1.99215
116 A1 0 - 2.02414
117 B1 0 - 2.03333
118 A1 0 - 2.09532
119 B2 0 - 2.11661
120 A2 0 - 2.12978
121 B2 0 - 2.16661
122 A1 0 - 2.19106
123 A1 0 - 2.36571
124 B2 0 - 2.50706
125 A1 0 - 2.5913
126 A1 0 - 2.64406
127 B2 0 - 2.65565
128 B1 0 - 2.69428
129 B2 0 - 2.7054
130 A2 0 - 2.78197
131 B2 0 - 2.82609
132 B1 0 - 2.83915
133 A1 0 - 2.92265
134 B1 0 - 2.95063
135 A1 0 - 2.95151
136 A2 0 - 2.95775
137 A1 0 - 2.97931
138 B2 0 - 2.98611
139 B2 0 - 2.99859
140 A2 0 - 3.0052
141 B1 0 - 3.08642
142 A1 0 - 3.1048
143 A1 0 - 3.12656
144 A1 0 - 3.19313
145 A2 0 - 3.20575
146 B1 0 - 3.20841
147 B2 0 - 3.21324
148 A1 0 - 3.24443
149 B1 0 - 3.25698
150 B2 0 - 3.28315
151 A2 0 - 3.32815
152 B2 0 - 3.33138
153 A1 0 - 3.37222
154 B1 0 - 3.38468
155 B2 0 - 3.3974
156 B1 0 - 3.41417
157 A2 0 - 3.42755
158 A1 0 - 3.43981
159 B2 0 - 3.4697
160 A2 0 - 3.55755
161 A1 0 - 3.57005
162 B2 0 - 3.57025
163 A1 0 - 3.60546
164 A2 0 - 3.6387
165 A1 0 - 3.66681
166 B2 0 - 3.69136
167 B2 0 - 3.72578
168 B2 0 - 3.831
169 A1 0 - 3.83552
170 B1 0 - 3.86154
171 A2 0 - 3.89713
172 B2 0 - 3.954
173 A1 0 - 3.9543
174 B2 0 - 4.00136
175 A1 0 - 4.18644
176 B2 0 - 4.27511
177 B2 0 - 4.80926
178 A1 0 - 4.83193
179 B2 0 - 4.97503
180 A1 0 - 23.46199
181 B2 0 - 23.60225
182 A1 0 - 23.91594
183 B2 0 - 24.19941
184 A1 0 - 24.75003
185 B2 0 - 24.76167
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.22253  
2 C -0.22253  
3 C -0.04914  
4 C -0.18018  
5 H 0.22836  
6 H 0.22349  
7 C -0.04914  
8 C -0.18018  
9 H 0.22836  
10 H 0.22349  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998995060 - -10.068231787
2 C1 Val(2S) 0.955778044 - -0.181193832
3 C1 Ryd(4S) 0.001894410 - 1.282847975
4 C1 Ryd(3S) 0.000166278 - 0.727410651
5 C1 Ryd(5S) 0.000009634 - 22.232415192
6 C1 Val(2p) 1.005852797 - -0.131676385
7 C1 Ryd(4p) 0.002143613 - 0.512626303
8 C1 Ryd(3p) 0.000283952 - 0.302734139
9 C1 Ryd(5p) 0.000010958 - 2.730288719
10 C1 Val(2p) 1.103882819 - -0.078278389
11 C1 Ryd(4p) 0.002452791 - 0.772508424
12 C1 Ryd(3p) 0.000160064 - 0.542192840
13 C1 Ryd(5p) 0.000213394 - 3.267970572
14 C1 Val(2p) 1.140747760 - -0.076391934
15 C1 Ryd(4p) 0.004741381 - 0.946000330
16 C1 Ryd(3p) 0.000325623 - 0.478284845
17 C1 Ryd(5p) 0.000116142 - 3.102174708
18 C1 Ryd(3d) 0.000393612 - 1.830991900
19 C1 Ryd(4d) 0.000021553 - 2.459639978
20 C1 Ryd(3d) 0.000169581 - 1.743167263
21 C1 Ryd(4d) 0.000040284 - 2.401510194
22 C1 Ryd(3d) 0.001190364 - 2.304591136
23 C1 Ryd(4d) 0.000450411 - 3.008107856
24 C1 Ryd(3d) 0.001114149 - 2.333360300
25 C1 Ryd(4d) 0.000105452 - 2.867014862
26 C1 Ryd(3d) 0.000977472 - 2.190576422
27 C1 Ryd(4d) 0.000289458 - 2.880308730
28 C2 Cor(1S) 1.998995060 - -10.068231787
29 C2 Val(2S) 0.955778044 - -0.181193832
30 C2 Ryd(4S) 0.001894410 - 1.282847971
31 C2 Ryd(3S) 0.000166279 - 0.727410643
32 C2 Ryd(5S) 0.000009634 - 22.232415204
33 C2 Val(2p) 1.005852797 - -0.131676385
34 C2 Ryd(4p) 0.002143613 - 0.512626303
35 C2 Ryd(3p) 0.000283952 - 0.302734139
36 C2 Ryd(5p) 0.000010958 - 2.730288719
37 C2 Val(2p) 1.103882819 - -0.078278389
38 C2 Ryd(4p) 0.002452791 - 0.772508424
39 C2 Ryd(3p) 0.000160064 - 0.542192839
40 C2 Ryd(5p) 0.000213394 - 3.267970573
41 C2 Val(2p) 1.140747760 - -0.076391934
42 C2 Ryd(4p) 0.004741381 - 0.946000330
43 C2 Ryd(3p) 0.000325623 - 0.478284844
44 C2 Ryd(5p) 0.000116142 - 3.102174708
45 C2 Ryd(3d) 0.000393612 - 1.830991900
46 C2 Ryd(4d) 0.000021553 - 2.459639978
47 C2 Ryd(3d) 0.000169581 - 1.743167263
48 C2 Ryd(4d) 0.000040284 - 2.401510194
49 C2 Ryd(3d) 0.001190364 - 2.304591136
50 C2 Ryd(4d) 0.000450411 - 3.008107856
51 C2 Ryd(3d) 0.001114149 - 2.333360300
52 C2 Ryd(4d) 0.000105452 - 2.867014862
53 C2 Ryd(3d) 0.000977472 - 2.190576422
54 C2 Ryd(4d) 0.000289458 - 2.880308730
55 C3 Cor(1S) 1.998774491 - -10.036074904
56 C3 Val(2S) 0.883524268 - -0.079266562
57 C3 Ryd(3S) 0.003362039 - 0.859788439
58 C3 Ryd(4S) 0.000120852 - 1.801893233
59 C3 Ryd(5S) 0.000011553 - 21.117324825
60 C3 Val(2p) 1.018737650 - -0.090941446
61 C3 Ryd(4p) 0.000277974 - 0.642636689
62 C3 Ryd(3p) 0.000064982 - 0.337823635
63 C3 Ryd(5p) 0.000030263 - 2.673453790
64 C3 Val(2p) 1.050176528 - -0.056202590
65 C3 Ryd(4p) 0.004531516 - 1.003917560
66 C3 Ryd(3p) 0.000086225 - 0.593406699
67 C3 Ryd(5p) 0.000095602 - 2.967815810
68 C3 Val(2p) 1.084391455 - -0.026291075
69 C3 Ryd(4p) 0.001813716 - 1.155879965
70 C3 Ryd(3p) 0.000146951 - 0.851374364
71 C3 Ryd(5p) 0.000116026 - 2.949587628
72 C3 Ryd(4d) 0.000467614 - 2.606028841
73 C3 Ryd(3d) 0.000033063 - 1.951191766
74 C3 Ryd(4d) 0.000660354 - 2.594914514
75 C3 Ryd(3d) 0.000009619 - 2.269561055
76 C3 Ryd(4d) 0.000442718 - 3.375361753
77 C3 Ryd(3d) 0.000153993 - 2.873041413
78 C3 Ryd(4d) 0.000264788 - 2.772038543
79 C3 Ryd(3d) 0.000051631 - 2.176079580
80 C3 Ryd(4d) 0.000742133 - 2.961405884
81 C3 Ryd(3d) 0.000056882 - 2.808186387
82 C4 Cor(1S) 1.998543880 - -10.031819166
83 C4 Val(2S) 0.999200415 - -0.151391185
84 C4 Ryd(3S) 0.001934109 - 1.232394567
85 C4 Ryd(4S) 0.000060609 - 6.612001391
86 C4 Ryd(5S) 0.000006596 - 16.080183185
87 C4 Val(2p) 0.968786203 - -0.099566964
88 C4 Ryd(4p) 0.000852572 - 0.427838571
89 C4 Ryd(3p) 0.000104552 - 0.402863414
90 C4 Ryd(5p) 0.000007591 - 2.676015225
91 C4 Val(2p) 1.077218657 - -0.055086435
92 C4 Ryd(4p) 0.000382678 - 0.614454044
93 C4 Ryd(3p) 0.000201531 - 0.541528516
94 C4 Ryd(5p) 0.000102597 - 2.858050422
95 C4 Val(2p) 1.129766663 - -0.021721620
96 C4 Ryd(4p) 0.000219945 - 0.738373586
97 C4 Ryd(3p) 0.000388898 - 0.651750007
98 C4 Ryd(5p) 0.000173623 - 2.967896701
99 C4 Ryd(4d) 0.000237574 - 2.777966966
100 C4 Ryd(3d) 0.000004761 - 1.563949883
101 C4 Ryd(4d) 0.000416782 - 2.792271534
102 C4 Ryd(3d) 0.000012084 - 1.763450381
103 C4 Ryd(4d) 0.000555433 - 3.535606491
104 C4 Ryd(3d) 0.000080452 - 2.423639646
105 C4 Ryd(4d) 0.000234104 - 2.883424767
106 C4 Ryd(3d) 0.000034520 - 1.652943992
107 C4 Ryd(4d) 0.000613229 - 3.016990431
108 C4 Ryd(3d) 0.000040020 - 2.216300016
109 H5 Val(1S) 0.769820042 - 0.045529364
110 H5 Ryd(3S) 0.000794362 - 1.695604777
111 H5 Ryd(2S) 0.000149363 - 0.855548970
112 H5 Ryd(2p) 0.000169173 - 1.727204374
113 H5 Ryd(2p) 0.000307562 - 2.141466439
114 H5 Ryd(2p) 0.000395089 - 2.467051339
115 H6 Val(1S) 0.774827311 - 0.027537959
116 H6 Ryd(2S) 0.000926087 - 0.952566445
117 H6 Ryd(3S) 0.000114298 - 1.943015837
118 H6 Ryd(2p) 0.000210841 - 1.829242840
119 H6 Ryd(2p) 0.000145446 - 2.515307323
120 H6 Ryd(2p) 0.000288409 - 2.727928411
121 C7 Cor(1S) 1.998774491 - -10.036074904
122 C7 Val(2S) 0.883524268 - -0.079266562
123 C7 Ryd(3S) 0.003362039 - 0.859788439
124 C7 Ryd(4S) 0.000120852 - 1.801893234
125 C7 Ryd(5S) 0.000011553 - 21.117324824
126 C7 Val(2p) 1.018737650 - -0.090941446
127 C7 Ryd(4p) 0.000277974 - 0.642636688
128 C7 Ryd(3p) 0.000064982 - 0.337823619
129 C7 Ryd(5p) 0.000030263 - 2.673453806
130 C7 Val(2p) 1.050176528 - -0.056202590
131 C7 Ryd(4p) 0.004531516 - 1.003917560
132 C7 Ryd(3p) 0.000086225 - 0.593406679
133 C7 Ryd(5p) 0.000095602 - 2.967815830
134 C7 Val(2p) 1.084391455 - -0.026291075
135 C7 Ryd(4p) 0.001813716 - 1.155879964
136 C7 Ryd(3p) 0.000146951 - 0.851374344
137 C7 Ryd(5p) 0.000116026 - 2.949587649
138 C7 Ryd(4d) 0.000467614 - 2.606028841
139 C7 Ryd(3d) 0.000033063 - 1.951191766
140 C7 Ryd(4d) 0.000660354 - 2.594914513
141 C7 Ryd(3d) 0.000009619 - 2.269561055
142 C7 Ryd(4d) 0.000442718 - 3.375361753
143 C7 Ryd(3d) 0.000153993 - 2.873041413
144 C7 Ryd(4d) 0.000264788 - 2.772038542
145 C7 Ryd(3d) 0.000051631 - 2.176079580
146 C7 Ryd(4d) 0.000742133 - 2.961405884
147 C7 Ryd(3d) 0.000056882 - 2.808186387
148 C8 Cor(1S) 1.998543880 - -10.031819166
149 C8 Val(2S) 0.999200415 - -0.151391185
150 C8 Ryd(3S) 0.001934109 - 1.232394573
151 C8 Ryd(4S) 0.000060609 - 6.611995889
152 C8 Ryd(5S) 0.000006596 - 16.080188682
153 C8 Val(2p) 0.968786203 - -0.099566964
154 C8 Ryd(4p) 0.000852572 - 0.427838570
155 C8 Ryd(3p) 0.000104552 - 0.402863413
156 C8 Ryd(5p) 0.000007591 - 2.676015226
157 C8 Val(2p) 1.077218657 - -0.055086435
158 C8 Ryd(4p) 0.000382678 - 0.614454044
159 C8 Ryd(3p) 0.000201531 - 0.541528516
160 C8 Ryd(5p) 0.000102597 - 2.858050423
161 C8 Val(2p) 1.129766663 - -0.021721620
162 C8 Ryd(4p) 0.000219945 - 0.738373586
163 C8 Ryd(3p) 0.000388898 - 0.651750008
164 C8 Ryd(5p) 0.000173623 - 2.967896701
165 C8 Ryd(4d) 0.000237574 - 2.777966966
166 C8 Ryd(3d) 0.000004761 - 1.563949883
167 C8 Ryd(4d) 0.000416782 - 2.792271534
168 C8 Ryd(3d) 0.000012084 - 1.763450381
169 C8 Ryd(4d) 0.000555433 - 3.535606491
170 C8 Ryd(3d) 0.000080452 - 2.423639646
171 C8 Ryd(4d) 0.000234104 - 2.883424767
172 C8 Ryd(3d) 0.000034520 - 1.652943992
173 C8 Ryd(4d) 0.000613229 - 3.016990431
174 C8 Ryd(3d) 0.000040020 - 2.216300016
175 H9 Val(1S) 0.769820042 - 0.045529364
176 H9 Ryd(3S) 0.000794362 - 1.695604777
177 H9 Ryd(2S) 0.000149363 - 0.855548970
178 H9 Ryd(2p) 0.000169173 - 1.727204374
179 H9 Ryd(2p) 0.000307562 - 2.141466439
180 H9 Ryd(2p) 0.000395089 - 2.467051339
181 H10 Val(1S) 0.774827311 - 0.027537959
182 H10 Ryd(2S) 0.000926087 - 0.952566445
183 H10 Ryd(3S) 0.000114298 - 1.943015837
184 H10 Ryd(2p) 0.000210841 - 1.829242840
185 H10 Ryd(2p) 0.000145446 - 2.515307323
186 H10 Ryd(2p) 0.000288409 - 2.727928411

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(38.78%)p1.58(61.12%)d0.00(0.10%) 0.997277155 - -0.074391122
2 BD(1)C2(C1) 2s(38.78%)p1.58(61.12%)d0.00(0.10%) 0.997277155 - -0.074391122
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.006778168 - -0.132764735
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.006778168 - -0.132764735
5 BD(1)C1(C7) 1s(33.56%)p1.98(66.32%)d0.00(0.12%) 1.001653892 - -0.088100490
6 BD(1)C7(C1) 7s(47.68%)p1.10(52.29%)d0.00(0.03%) 1.001609456 - -0.117126392
7 BD(1)C1(H10) 1s(27.62%)p2.62(72.31%)d0.00(0.06%) 1.207275679 - -0.152461372
8 BD(1)H10(C1) 10s(99.96%)p0.00(0.04%) 0.775135508 - 0.030367143
9 BD(1)C2(C3) 2s(33.56%)p1.98(66.32%)d0.00(0.12%) 1.001653892 - -0.088100490
10 BD(1)C3(C2) 3s(47.68%)p1.10(52.29%)d0.00(0.03%) 1.001609456 - -0.117126392
11 BD(1)C2(H6) 2s(27.62%)p2.62(72.31%)d0.00(0.06%) 1.207275679 - -0.152461372
12 BD(1)H6(C2) 6s(99.96%)p0.00(0.04%) 0.775135508 - 0.030367143
13 BD(1)C3(C4) 3s(52.21%)p0.91(47.74%)d0.00(0.05%) 1.017139825 - 0.050084029
14 BD(1)C4(C3) 4s(51.85%)p0.93(48.09%)d0.00(0.06%) 0.985540780 - 0.089367887
15 BD(2)C3(C4) 3s(0.10%)p99.99(99.83%)d0.70(0.07%) 1.002180125 - -0.086697460
16 BD(2)C4(C3) 4s(0.02%)p99.99(99.92%)d4.62(0.07%) 1.000571808 - -0.096621567
17 BD(3)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.019134876 - -0.089441052
18 BD(3)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.969575922 - -0.096815553
19 BD(1)C4(H5) 4s(48.10%)p1.08(51.88%)d0.00(0.02%) 1.222683506 - -0.207078919
20 BD(1)H5(C4) 5s(99.94%)p0.00(0.06%) 0.770285561 - 0.050010605
21 BD(1)C7(C8) 7s(52.21%)p0.91(47.74%)d0.00(0.05%) 1.017139825 - 0.050084029
22 BD(1)C8(C7) 8s(51.85%)p0.93(48.09%)d0.00(0.06%) 0.985540780 - 0.089367887
23 BD(2)C7(C8) 7s(0.10%)p99.99(99.83%)d0.70(0.07%) 1.002180125 - -0.086697460
24 BD(2)C8(C7) 8s(0.02%)p99.99(99.92%)d4.62(0.07%) 1.000571808 - -0.096621567
25 BD(3)C7(C8) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.019134876 - -0.089441052
26 BD(3)C8(C7) 8s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.969575922 - -0.096815553
27 BD(1)C8(H9) 8s(48.10%)p1.08(51.88%)d0.00(0.02%) 1.222683506 - -0.207078919
28 BD(1)H9(C8) 9s(99.94%)p0.00(0.06%) 0.770285561 - 0.050010605
29 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998996402 - -10.068724158
30 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998996402 - -10.068724158
31 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998774088 - -10.036305749
32 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998558032 - -10.032697113
33 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998774088 - -10.036305749
34 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998558032 - -10.032697113
35 RY*(1)C1 s(0.73%)p99.99(92.22%)d9.69(7.05%) 0.004749581 - 1.080960082
36 RY*(2)C1 s(0.00%)p1.00(89.22%)d0.12(10.78%) 0.001929324 - 0.570170149
37 RY*(3)C1 s(5.05%)p17.00(85.82%)d1.81(9.13%) 0.001503966 - 1.782187424
38 RY*(4)C1 s(74.81%)p0.13(9.60%)d0.21(15.59%) 0.001249448 - 1.636667801
39 RY*(5)C1 s(5.03%)p5.64(28.36%)d13.25(66.61%) 0.000410464 - 1.871826415
40 RY*(6)C1 s(0.00%)p1.00(4.94%)d19.26(95.06%) 0.000208857 - 2.327877319
41 RY*(7)C1 s(8.88%)p2.64(23.45%)d7.62(67.67%) 0.000216654 - 1.393341032
42 RY*(8)C1 s(10.57%)p2.39(25.32%)d6.06(64.11%) 0.000098077 - 2.388011390
43 RY*(9)C1 s(35.21%)p0.17(6.01%)d1.67(58.78%) 0.000100563 - 2.082605885
44 RY*(10)C1 s(33.05%)p0.38(12.46%)d1.65(54.50%) 0.000046375 - 2.359734149
45 RY*(11)C1 s(13.79%)p4.02(55.43%)d2.23(30.78%) 0.000012549 - 2.268519925
46 RY*(12)C1 s(12.27%)p6.26(76.83%)d0.89(10.90%) 0.000011560 - 2.690995283
47 RY*(13)C1 s(4.60%)p18.88(86.73%)d1.89(8.67%) 0.000000307 - 1.955612526
48 RY*(14)C1 s(0.00%)p1.00(0.19%)d99.99(99.81%) -0.000000000 - 1.952396139
49 RY*(15)C1 s(0.00%)p1.00(5.45%)d17.33(94.55%) -0.000000000 - 1.722439150
50 RY*(16)C1 s(0.00%)p1.00(1.31%)d75.05(98.69%) -0.000000000 - 2.304525152
51 RY*(17)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.350028955
52 RY*(18)C1 s(6.75%)p1.35(9.08%)d12.47(84.17%) 0.000003857 - 3.249729325
53 RY*(19)C1 s(0.00%)p1.00(98.92%)d0.01(1.08%) -0.000000000 - 2.754609981
54 RY*(20)C1 s(1.27%)p12.80(16.20%)d65.21(82.54%) 0.000003948 - 3.356057909
55 RY*(21)C1 s(1.24%)p50.89(63.03%)d28.85(35.73%) 0.000000036 - 1.558112225
56 RY*(22)C1 s(86.80%)p0.11(9.70%)d0.04(3.50%) 0.000000193 - 19.240984669
57 RY*(1)C2 s(0.73%)p99.99(92.22%)d9.69(7.05%) 0.004749581 - 1.080960081
58 RY*(2)C2 s(0.00%)p1.00(89.22%)d0.12(10.78%) 0.001929324 - 0.570170149
59 RY*(3)C2 s(5.05%)p17.00(85.82%)d1.81(9.13%) 0.001503966 - 1.782187425
60 RY*(4)C2 s(74.81%)p0.13(9.60%)d0.21(15.59%) 0.001249448 - 1.636667802
61 RY*(5)C2 s(5.03%)p5.64(28.36%)d13.25(66.61%) 0.000410464 - 1.871826338
62 RY*(6)C2 s(0.00%)p1.00(4.94%)d19.26(95.06%) 0.000208857 - 2.327877319
63 RY*(7)C2 s(8.88%)p2.64(23.45%)d7.62(67.67%) 0.000216654 - 1.393341059
64 RY*(8)C2 s(10.57%)p2.39(25.32%)d6.06(64.11%) 0.000098077 - 2.388011573
65 RY*(9)C2 s(35.21%)p0.17(6.01%)d1.67(58.78%) 0.000100563 - 2.082604332
66 RY*(10)C2 s(33.05%)p0.38(12.46%)d1.65(54.50%) 0.000046375 - 2.359733818
67 RY*(11)C2 s(13.79%)p4.02(55.43%)d2.23(30.78%) 0.000012549 - 2.268519700
68 RY*(12)C2 s(12.27%)p6.26(76.83%)d0.89(10.90%) 0.000011560 - 2.690993165
69 RY*(13)C2 s(4.60%)p18.88(86.73%)d1.89(8.67%) 0.000000307 - 1.955614462
70 RY*(14)C2 s(0.00%)p1.00(0.19%)d99.99(99.81%) -0.000000000 - 1.952396139
71 RY*(15)C2 s(0.00%)p1.00(5.45%)d17.33(94.55%) -0.000000000 - 1.722439150
72 RY*(16)C2 s(0.00%)p1.00(1.31%)d75.05(98.69%) -0.000000000 - 2.304525152
73 RY*(17)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.350028956
74 RY*(18)C2 s(6.75%)p1.35(9.08%)d12.47(84.17%) 0.000003857 - 3.249729596
75 RY*(19)C2 s(0.00%)p1.00(98.92%)d0.01(1.08%) -0.000000000 - 2.754609980
76 RY*(20)C2 s(1.27%)p12.80(16.20%)d65.21(82.54%) 0.000003948 - 3.356057787
77 RY*(21)C2 s(1.24%)p50.89(63.03%)d28.85(35.73%) 0.000000036 - 1.558110548
78 RY*(22)C2 s(86.80%)p0.11(9.70%)d0.04(3.50%) 0.000000193 - 19.240988352
79 RY*(1)C3 s(10.03%)p8.59(86.19%)d0.38(3.78%) 0.004690829 - 1.273365129
80 RY*(2)C3 s(51.46%)p0.89(45.98%)d0.05(2.56%) 0.003519506 - 0.986437926
81 RY*(3)C3 s(0.00%)p1.00(26.99%)d2.71(73.01%) 0.001119790 - 1.775180374
82 RY*(4)C3 s(36.82%)p1.64(60.21%)d0.08(2.97%) 0.000641621 - 1.291748596
83 RY*(5)C3 s(48.70%)p0.33(16.11%)d0.72(35.19%) 0.000139927 - 3.223844845
84 RY*(6)C3 s(16.02%)p2.13(34.14%)d3.11(49.84%) 0.000069515 - 2.875500134
85 RY*(7)C3 s(1.55%)p40.51(62.74%)d23.06(35.71%) 0.000052742 - 2.890062699
86 RY*(8)C3 s(26.54%)p0.58(15.30%)d2.19(58.15%) 0.000022354 - 1.676682972
87 RY*(9)C3 s(0.00%)p1.00(50.61%)d0.98(49.39%) 0.000026853 - 1.369457826
88 RY*(10)C3 s(0.00%)p1.00(9.17%)d9.91(90.83%) -0.000000000 - 2.330619159
89 RY*(11)C3 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000000000 - 0.353260346
90 RY*(12)C3 s(10.18%)p6.53(66.45%)d2.30(23.37%) 0.000002951 - 2.510374709
91 RY*(13)C3 s(0.00%)p1.00(96.69%)d0.03(3.31%) 0.000000000 - 2.746869035
92 RY*(14)C3 s(0.00%)p1.00(16.52%)d5.05(83.48%) -0.000000000 - 1.967174283
93 RY*(15)C3 s(86.27%)p0.02(2.10%)d0.13(11.63%) 0.000000466 - 18.902518632
94 RY*(16)C3 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000000 - 2.531548872
95 RY*(17)C3 s(2.27%)p41.88(95.15%)d1.13(2.57%) 0.000001723 - 0.707982951
96 RY*(18)C3 s(0.17%)p20.37(3.41%)d99.99(96.43%) 0.000003218 - 3.360726955
97 RY*(19)C3 s(0.79%)p4.86(3.85%)d99.99(95.36%) 0.000001651 - 2.901309918
98 RY*(20)C3 s(3.96%)p1.82(7.21%)d22.44(88.83%) 0.000001420 - 2.409462784
99 RY*(21)C3 s(4.76%)p19.44(92.55%)d0.56(2.69%) 0.000007997 - 2.468112476
100 RY*(22)C3 s(0.49%)p17.84(8.73%)d99.99(90.78%) 0.000003951 - 2.781181798
101 RY*(1)C4 s(79.52%)p0.24(19.25%)d0.02(1.23%) 0.001772100 - 1.677904983
102 RY*(2)C4 s(0.00%)p1.00(98.21%)d0.02(1.79%) 0.000844324 - 0.444302892
103 RY*(3)C4 s(9.42%)p9.14(86.05%)d0.48(4.54%) 0.000457050 - 1.313804295
104 RY*(4)C4 s(25.26%)p2.46(62.05%)d0.50(12.69%) 0.000118700 - 1.615636035
105 RY*(5)C4 s(10.78%)p4.32(46.55%)d3.96(42.67%) 0.000022902 - 2.870585045
106 RY*(6)C4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000310 - 2.705424871
107 RY*(7)C4 s(91.26%)p0.05(4.39%)d0.05(4.35%) 0.000002690 - 15.491118510
108 RY*(8)C4 s(60.20%)p0.64(38.65%)d0.02(1.15%) 0.000009153 - 3.739928726
109 RY*(9)C4 s(8.55%)p10.38(88.67%)d0.33(2.78%) 0.000002039 - 2.756524632
110 RY*(10)C4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000118 - 0.387650656
111 RY*(11)C4 s(1.34%)p72.86(97.42%)d0.93(1.24%) 0.000005413 - 0.629289740
112 RY*(12)C4 s(7.61%)p12.09(92.07%)d0.04(0.32%) 0.000001770 - 2.386251377
113 RY*(13)C4 s(0.00%)p1.00(0.58%)d99.99(99.42%) 0.000000142 - 2.768340685
114 RY*(14)C4 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000874 - 1.558314839
115 RY*(15)C4 s(0.00%)p1.00(1.19%)d83.05(98.81%) 0.000000028 - 2.771569572
116 RY*(16)C4 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000400 - 1.766001048
117 RY*(17)C4 s(2.19%)p4.28(9.35%)d40.46(88.46%) 0.000002439 - 3.743879559
118 RY*(18)C4 s(1.17%)p1.84(2.16%)d82.44(96.67%) 0.000002648 - 2.389828406
119 RY*(19)C4 s(0.35%)p3.88(1.37%)d99.99(98.27%) 0.000000346 - 2.926176524
120 RY*(20)C4 s(1.27%)p34.15(43.54%)d43.28(55.18%) 0.000001425 - 1.283191295
121 RY*(21)C4 s(0.60%)p5.05(3.01%)d99.99(96.40%) 0.000000493 - 3.146809447
122 RY*(22)C4 s(0.52%)p10.77(5.59%)d99.99(93.89%) 0.000004664 - 2.041620491
123 RY*(1)H5 s(96.41%)p0.04(3.59%) 0.000830387 - 1.798140163
124 RY*(2)H5 s(44.91%)p1.23(55.09%) 0.000198426 - 1.337001781
125 RY*(3)H5 s(0.00%)p1.00(100.00%) 0.000169173 - 1.727204374
126 RY*(4)H5 s(54.86%)p0.82(45.14%) 0.000109970 - 1.270828312
127 RY*(5)H5 s(3.87%)p24.83(96.13%) 0.000042074 - 2.749220029
128 RY*(1)H6 s(99.47%)p0.01(0.53%) 0.000934811 - 0.994974538
129 RY*(2)H6 s(0.00%)p1.00(100.00%) 0.000210841 - 1.829242840
130 RY*(3)H6 s(87.85%)p0.14(12.15%) 0.000120942 - 2.012601877
131 RY*(4)H6 s(11.33%)p7.83(88.67%) 0.000071074 - 2.372103525
132 RY*(5)H6 s(1.40%)p70.60(98.60%) 0.000039215 - 2.756308892
133 RY*(1)C7 s(10.03%)p8.59(86.19%)d0.38(3.78%) 0.004690829 - 1.273365128
134 RY*(2)C7 s(51.46%)p0.89(45.98%)d0.05(2.56%) 0.003519506 - 0.986437926
135 RY*(3)C7 s(0.00%)p1.00(26.99%)d2.71(73.01%) 0.001119790 - 1.775180374
136 RY*(4)C7 s(36.82%)p1.64(60.21%)d0.08(2.97%) 0.000641621 - 1.291748594
137 RY*(5)C7 s(48.70%)p0.33(16.11%)d0.72(35.19%) 0.000139927 - 3.223844721
138 RY*(6)C7 s(16.02%)p2.13(34.14%)d3.11(49.84%) 0.000069515 - 2.875499743
139 RY*(7)C7 s(1.55%)p40.51(62.74%)d23.06(35.71%) 0.000052742 - 2.890062977
140 RY*(8)C7 s(26.54%)p0.58(15.30%)d2.19(58.15%) 0.000022354 - 1.676683415
141 RY*(9)C7 s(0.00%)p1.00(50.61%)d0.98(49.39%) 0.000026853 - 1.369457826
142 RY*(10)C7 s(0.00%)p1.00(9.17%)d9.91(90.83%) -0.000000000 - 2.330619159
143 RY*(11)C7 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000000000 - 0.353260329
144 RY*(12)C7 s(10.18%)p6.53(66.45%)d2.30(23.37%) 0.000002951 - 2.510374711
145 RY*(13)C7 s(0.00%)p1.00(96.69%)d0.03(3.31%) 0.000000000 - 2.746869052
146 RY*(14)C7 s(0.00%)p1.00(16.52%)d5.05(83.48%) -0.000000000 - 1.967174283
147 RY*(15)C7 s(86.27%)p0.02(2.10%)d0.13(11.63%) 0.000000466 - 18.902518553
148 RY*(16)C7 s(0.00%)p1.00(0.13%)d99.99(99.87%) -0.000000000 - 2.531548872
149 RY*(17)C7 s(2.27%)p41.88(95.15%)d1.13(2.57%) 0.000001723 - 0.707982827
150 RY*(18)C7 s(0.17%)p20.37(3.41%)d99.99(96.43%) 0.000003218 - 3.360727121
151 RY*(19)C7 s(0.79%)p4.86(3.85%)d99.99(95.36%) 0.000001651 - 2.901309787
152 RY*(20)C7 s(3.96%)p1.82(7.21%)d22.44(88.83%) 0.000001420 - 2.409462774
153 RY*(21)C7 s(4.76%)p19.44(92.55%)d0.56(2.69%) 0.000007997 - 2.468112451
154 RY*(22)C7 s(0.49%)p17.84(8.73%)d99.99(90.78%) 0.000003951 - 2.781181795
155 RY*(1)C8 s(79.52%)p0.24(19.25%)d0.02(1.23%) 0.001772100 - 1.677904986
156 RY*(2)C8 s(0.00%)p1.00(98.21%)d0.02(1.79%) 0.000844324 - 0.444302892
157 RY*(3)C8 s(9.42%)p9.14(86.05%)d0.48(4.54%) 0.000457050 - 1.313804284
158 RY*(4)C8 s(25.26%)p2.46(62.05%)d0.50(12.69%) 0.000118700 - 1.615635943
159 RY*(5)C8 s(10.78%)p4.32(46.55%)d3.96(42.67%) 0.000022902 - 2.870584427
160 RY*(6)C8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000310 - 2.705424872
161 RY*(7)C8 s(91.26%)p0.05(4.39%)d0.05(4.35%) 0.000002690 - 15.491123337
162 RY*(8)C8 s(60.20%)p0.64(38.65%)d0.02(1.15%) 0.000009153 - 3.739925153
163 RY*(9)C8 s(8.55%)p10.38(88.67%)d0.33(2.78%) 0.000002039 - 2.756524581
164 RY*(10)C8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000118 - 0.387650655
165 RY*(11)C8 s(1.34%)p72.86(97.42%)d0.93(1.24%) 0.000005413 - 0.629289641
166 RY*(12)C8 s(7.61%)p12.09(92.07%)d0.04(0.32%) 0.000001770 - 2.386251252
167 RY*(13)C8 s(0.00%)p1.00(0.58%)d99.99(99.42%) 0.000000142 - 2.768340685
168 RY*(14)C8 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000000874 - 1.558314839
169 RY*(15)C8 s(0.00%)p1.00(1.19%)d83.05(98.81%) 0.000000028 - 2.771569572
170 RY*(16)C8 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000400 - 1.766001048
171 RY*(17)C8 s(2.19%)p4.28(9.35%)d40.46(88.46%) 0.000002439 - 3.743879438
172 RY*(18)C8 s(1.17%)p1.84(2.16%)d82.44(96.67%) 0.000002648 - 2.389828410
173 RY*(19)C8 s(0.35%)p3.88(1.37%)d99.99(98.27%) 0.000000346 - 2.926176510
174 RY*(20)C8 s(1.27%)p34.15(43.54%)d43.28(55.18%) 0.000001425 - 1.283191189
175 RY*(21)C8 s(0.60%)p5.05(3.01%)d99.99(96.40%) 0.000000493 - 3.146809431
176 RY*(22)C8 s(0.52%)p10.77(5.59%)d99.99(93.89%) 0.000004664 - 2.041620485
177 RY*(1)H9 s(96.41%)p0.04(3.59%) 0.000830387 - 1.798140163
178 RY*(2)H9 s(44.91%)p1.23(55.09%) 0.000198426 - 1.337001779
179 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000169173 - 1.727204374
180 RY*(4)H9 s(54.86%)p0.82(45.14%) 0.000109970 - 1.270828314
181 RY*(5)H9 s(3.87%)p24.83(96.13%) 0.000042074 - 2.749220029
182 RY*(1)H10 s(99.47%)p0.01(0.53%) 0.000934811 - 0.994974539
183 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000210841 - 1.829242840
184 RY*(3)H10 s(87.85%)p0.14(12.15%) 0.000120942 - 2.012601878
185 RY*(4)H10 s(11.33%)p7.83(88.67%) 0.000071074 - 2.372103525
186 RY*(5)H10 s(1.40%)p70.60(98.60%) 0.000039215 - 2.756308891

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.975544880 - -0.759570034
2 BD(2)C1-C2 3, 4 1.867986231 - -0.289429911
3 BD(1)C1-C7 5, 6 1.980696735 - -0.729897772
4 BD(1)C1-H10 7, 8 1.962866008 - -0.530772211
5 BD(1)C2-C3 9, 10 1.980696735 - -0.729897772
6 BD(1)C2-H6 11, 12 1.962866008 - -0.530772211
7 BD(1)C3-C4 13, 14 1.986141640 - -0.869091991
8 BD(2)C3-C4 15, 16 1.980277495 - -0.295758582
9 BD(3)C3-C4 17, 18 1.918639409 - -0.294043647
10 BD(1)C4-H5 19, 20 1.987652841 - -0.599165107
11 BD(1)C7-C8 21, 22 1.986141640 - -0.869091991
12 BD(2)C7-C8 23, 24 1.980277495 - -0.295758582
13 BD(3)C7-C8 25, 26 1.918639409 - -0.294043647
14 BD(1)C8-H9 27, 28 1.987652841 - -0.599165107
15 CR(1)C1 29 1.998996402 - -10.068724158
16 CR(1)C2 30 1.998996402 - -10.068724158
17 CR(1)C3 31 1.998774088 - -10.036305749
18 CR(1)C4 32 1.998558032 - -10.032697113
19 CR(1)C7 33 1.998774088 - -10.036305749
20 CR(1)C8 34 1.998558032 - -10.032697113
21 RY*(1)C1 35 0.004749581 - 1.080960082
22 RY*(2)C1 36 0.001929324 - 0.570170149
23 RY*(3)C1 37 0.001503966 - 1.782187424
24 RY*(4)C1 38 0.001249448 - 1.636667801
25 RY*(5)C1 39 0.000410464 - 1.871826415
26 RY*(6)C1 40 0.000208857 - 2.327877319
27 RY*(7)C1 41 0.000216654 - 1.393341032
28 RY*(8)C1 42 0.000098077 - 2.388011390
29 RY*(9)C1 43 0.000100563 - 2.082605885
30 RY*(10)C1 44 0.000046375 - 2.359734149
31 RY*(11)C1 45 0.000012549 - 2.268519925
32 RY*(12)C1 46 0.000011560 - 2.690995283
33 RY*(13)C1 47 0.000000307 - 1.955612526
34 RY*(14)C1 48 -0.000000000 - 1.952396139
35 RY*(15)C1 49 -0.000000000 - 1.722439150
36 RY*(16)C1 50 -0.000000000 - 2.304525152
37 RY*(17)C1 51 0.000000000 - 0.350028955
38 RY*(18)C1 52 0.000003857 - 3.249729325
39 RY*(19)C1 53 -0.000000000 - 2.754609981
40 RY*(20)C1 54 0.000003948 - 3.356057909
41 RY*(21)C1 55 0.000000036 - 1.558112225
42 RY*(22)C1 56 0.000000193 - 19.240984669
43 RY*(1)C2 57 0.004749581 - 1.080960081
44 RY*(2)C2 58 0.001929324 - 0.570170149
45 RY*(3)C2 59 0.001503966 - 1.782187425
46 RY*(4)C2 60 0.001249448 - 1.636667802
47 RY*(5)C2 61 0.000410464 - 1.871826338
48 RY*(6)C2 62 0.000208857 - 2.327877319
49 RY*(7)C2 63 0.000216654 - 1.393341059
50 RY*(8)C2 64 0.000098077 - 2.388011573
51 RY*(9)C2 65 0.000100563 - 2.082604332
52 RY*(10)C2 66 0.000046375 - 2.359733818
53 RY*(11)C2 67 0.000012549 - 2.268519700
54 RY*(12)C2 68 0.000011560 - 2.690993165
55 RY*(13)C2 69 0.000000307 - 1.955614462
56 RY*(14)C2 70 -0.000000000 - 1.952396139
57 RY*(15)C2 71 -0.000000000 - 1.722439150
58 RY*(16)C2 72 -0.000000000 - 2.304525152
59 RY*(17)C2 73 0.000000000 - 0.350028956
60 RY*(18)C2 74 0.000003857 - 3.249729596
61 RY*(19)C2 75 -0.000000000 - 2.754609980
62 RY*(20)C2 76 0.000003948 - 3.356057787
63 RY*(21)C2 77 0.000000036 - 1.558110548
64 RY*(22)C2 78 0.000000193 - 19.240988352
65 RY*(1)C3 79 0.004690829 - 1.273365129
66 RY*(2)C3 80 0.003519506 - 0.986437926
67 RY*(3)C3 81 0.001119790 - 1.775180374
68 RY*(4)C3 82 0.000641621 - 1.291748596
69 RY*(5)C3 83 0.000139927 - 3.223844845
70 RY*(6)C3 84 0.000069515 - 2.875500134
71 RY*(7)C3 85 0.000052742 - 2.890062699
72 RY*(8)C3 86 0.000022354 - 1.676682972
73 RY*(9)C3 87 0.000026853 - 1.369457826
74 RY*(10)C3 88 -0.000000000 - 2.330619159
75 RY*(11)C3 89 0.000000000 - 0.353260346
76 RY*(12)C3 90 0.000002951 - 2.510374709
77 RY*(13)C3 91 0.000000000 - 2.746869035
78 RY*(14)C3 92 -0.000000000 - 1.967174283
79 RY*(15)C3 93 0.000000466 - 18.902518632
80 RY*(16)C3 94 0.000000000 - 2.531548872
81 RY*(17)C3 95 0.000001723 - 0.707982951
82 RY*(18)C3 96 0.000003218 - 3.360726955
83 RY*(19)C3 97 0.000001651 - 2.901309918
84 RY*(20)C3 98 0.000001420 - 2.409462784
85 RY*(21)C3 99 0.000007997 - 2.468112476
86 RY*(22)C3 100 0.000003951 - 2.781181798
87 RY*(1)C4 101 0.001772100 - 1.677904983
88 RY*(2)C4 102 0.000844324 - 0.444302892
89 RY*(3)C4 103 0.000457050 - 1.313804295
90 RY*(4)C4 104 0.000118700 - 1.615636035
91 RY*(5)C4 105 0.000022902 - 2.870585045
92 RY*(6)C4 106 0.000000310 - 2.705424871
93 RY*(7)C4 107 0.000002690 - 15.491118510
94 RY*(8)C4 108 0.000009153 - 3.739928726
95 RY*(9)C4 109 0.000002039 - 2.756524632
96 RY*(10)C4 110 0.000000118 - 0.387650656
97 RY*(11)C4 111 0.000005413 - 0.629289740
98 RY*(12)C4 112 0.000001770 - 2.386251377
99 RY*(13)C4 113 0.000000142 - 2.768340685
100 RY*(14)C4 114 0.000000874 - 1.558314839
101 RY*(15)C4 115 0.000000028 - 2.771569572
102 RY*(16)C4 116 0.000000400 - 1.766001048
103 RY*(17)C4 117 0.000002439 - 3.743879559
104 RY*(18)C4 118 0.000002648 - 2.389828406
105 RY*(19)C4 119 0.000000346 - 2.926176524
106 RY*(20)C4 120 0.000001425 - 1.283191295
107 RY*(21)C4 121 0.000000493 - 3.146809447
108 RY*(22)C4 122 0.000004664 - 2.041620491
109 RY*(1)H5 123 0.000830387 - 1.798140163
110 RY*(2)H5 124 0.000198426 - 1.337001781
111 RY*(3)H5 125 0.000169173 - 1.727204374
112 RY*(4)H5 126 0.000109970 - 1.270828312
113 RY*(5)H5 127 0.000042074 - 2.749220029
114 RY*(1)H6 128 0.000934811 - 0.994974538
115 RY*(2)H6 129 0.000210841 - 1.829242840
116 RY*(3)H6 130 0.000120942 - 2.012601877
117 RY*(4)H6 131 0.000071074 - 2.372103525
118 RY*(5)H6 132 0.000039215 - 2.756308892
119 RY*(1)C7 133 0.004690829 - 1.273365128
120 RY*(2)C7 134 0.003519506 - 0.986437926
121 RY*(3)C7 135 0.001119790 - 1.775180374
122 RY*(4)C7 136 0.000641621 - 1.291748594
123 RY*(5)C7 137 0.000139927 - 3.223844721
124 RY*(6)C7 138 0.000069515 - 2.875499743
125 RY*(7)C7 139 0.000052742 - 2.890062977
126 RY*(8)C7 140 0.000022354 - 1.676683415
127 RY*(9)C7 141 0.000026853 - 1.369457826
128 RY*(10)C7 142 -0.000000000 - 2.330619159
129 RY*(11)C7 143 0.000000000 - 0.353260329
130 RY*(12)C7 144 0.000002951 - 2.510374711
131 RY*(13)C7 145 0.000000000 - 2.746869052
132 RY*(14)C7 146 -0.000000000 - 1.967174283
133 RY*(15)C7 147 0.000000466 - 18.902518553
134 RY*(16)C7 148 -0.000000000 - 2.531548872
135 RY*(17)C7 149 0.000001723 - 0.707982827
136 RY*(18)C7 150 0.000003218 - 3.360727121
137 RY*(19)C7 151 0.000001651 - 2.901309787
138 RY*(20)C7 152 0.000001420 - 2.409462774
139 RY*(21)C7 153 0.000007997 - 2.468112451
140 RY*(22)C7 154 0.000003951 - 2.781181795
141 RY*(1)C8 155 0.001772100 - 1.677904986
142 RY*(2)C8 156 0.000844324 - 0.444302892
143 RY*(3)C8 157 0.000457050 - 1.313804284
144 RY*(4)C8 158 0.000118700 - 1.615635943
145 RY*(5)C8 159 0.000022902 - 2.870584427
146 RY*(6)C8 160 0.000000310 - 2.705424872
147 RY*(7)C8 161 0.000002690 - 15.491123338
148 RY*(8)C8 162 0.000009153 - 3.739925153
149 RY*(9)C8 163 0.000002039 - 2.756524581
150 RY*(10)C8 164 0.000000118 - 0.387650655
151 RY*(11)C8 165 0.000005413 - 0.629289641
152 RY*(12)C8 166 0.000001770 - 2.386251252
153 RY*(13)C8 167 0.000000142 - 2.768340685
154 RY*(14)C8 168 0.000000874 - 1.558314839
155 RY*(15)C8 169 0.000000028 - 2.771569572
156 RY*(16)C8 170 0.000000400 - 1.766001048
157 RY*(17)C8 171 0.000002439 - 3.743879438
158 RY*(18)C8 172 0.000002648 - 2.389828410
159 RY*(19)C8 173 0.000000346 - 2.926176510
160 RY*(20)C8 174 0.000001425 - 1.283191189
161 RY*(21)C8 175 0.000000493 - 3.146809431
162 RY*(22)C8 176 0.000004664 - 2.041620485
163 RY*(1)H9 177 0.000830387 - 1.798140163
164 RY*(2)H9 178 0.000198426 - 1.337001779
165 RY*(3)H9 179 0.000169173 - 1.727204374
166 RY*(4)H9 180 0.000109970 - 1.270828314
167 RY*(5)H9 181 0.000042074 - 2.749220029
168 RY*(1)H10 182 0.000934811 - 0.994974539
169 RY*(2)H10 183 0.000210841 - 1.829242840
170 RY*(3)H10 184 0.000120942 - 2.012601878
171 RY*(4)H10 185 0.000071074 - 2.372103525
172 RY*(5)H10 186 0.000039215 - 2.756308891
173 BD*(1)C1-C2 0.019009429 - 0.610787791
174 BD*(2)C1-C2 0.145570104 - 0.023900441
175 BD*(1)C1-C7 0.022566611 - 0.524670890
176 BD*(1)C1-H10 0.019545179 - 0.408677982
177 BD*(1)C2-C3 0.022566611 - 0.524670890
178 BD*(1)C2-H6 0.019545179 - 0.408677982
179 BD*(1)C3-C4 0.016538963 - 1.008543907
180 BD*(2)C3-C4 0.022474438 - 0.112439555
181 BD*(3)C3-C4 0.070071389 - 0.107787041
182 BD*(1)C4-H5 0.005316225 - 0.442096793
183 BD*(1)C7-C8 0.016538963 - 1.008543907
184 BD*(2)C7-C8 0.022474438 - 0.112439555
185 BD*(3)C7-C8 0.070071389 - 0.107787041
186 BD*(1)C8-H9 0.005316225 - 0.442096793

Quote

EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS.