WebMO Job Summary

262103: C4H6O2 syn anti vinyl acetate, 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 C4H6O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -306.574921572 Hartree
Dipole Moment 1.8504 Debye
Server class (263048)
CPU time 144.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.4210086 0.31425102095
b 2.2326314 0.07447256729
c 1.8252394 0.06088343290

Partial Charges

Atom Symbol Charge
1 C -0.486490  
2 C 0.634885  
3 O -0.379821  
4 C 0.256821  
5 C -0.361692  
6 H 0.101198  
7 H 0.100219  
8 H 0.143189  
9 O -0.450879  
10 H 0.150074  
11 H 0.146249  
12 H 0.146249  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19093
2 - 2 - -19.12777
3 - 2 - -10.31849
4 - 2 - -10.23828
5 - 2 - -10.19141
6 - 2 - -10.17315
7 - 2 - -1.12892
8 - 2 - -1.04505
9 - 2 - -0.80317
10 - 2 - -0.75366
11 - 2 - -0.64164
12 - 2 - -0.57354
13 - 2 - -0.51405
14 - 2 - -0.49192
15 - 2 - -0.49148
16 - 2 - -0.44813
17 - 2 - -0.42857
18 - 2 - -0.41932
19 - 2 - -0.41863
20 - 2 - -0.37323
21 - 2 - -0.36584
22 - 2 - -0.29802
23 - 2 - -0.26432
24 - 0 - -0.02898
25 - 0 - 0.00202
26 - 0 - 0.01373
27 - 0 - 0.02222
28 - 0 - 0.03418
29 - 0 - 0.04443
30 - 0 - 0.04536
31 - 0 - 0.05195
32 - 0 - 0.07127
33 - 0 - 0.07132
34 - 0 - 0.08413
35 - 0 - 0.09997
36 - 0 - 0.10958
37 - 0 - 0.11588
38 - 0 - 0.12983
39 - 0 - 0.13079
40 - 0 - 0.14279
41 - 0 - 0.15581
42 - 0 - 0.16746
43 - 0 - 0.1797
44 - 0 - 0.19786
45 - 0 - 0.20053
46 - 0 - 0.21449
47 - 0 - 0.22267
48 - 0 - 0.22749
49 - 0 - 0.22848
50 - 0 - 0.24992
51 - 0 - 0.26685
52 - 0 - 0.27854
53 - 0 - 0.29897
54 - 0 - 0.30016
55 - 0 - 0.30521
56 - 0 - 0.3244
57 - 0 - 0.3403
58 - 0 - 0.3796
59 - 0 - 0.40119
60 - 0 - 0.40496
61 - 0 - 0.44267
62 - 0 - 0.45242
63 - 0 - 0.46871
64 - 0 - 0.4879
65 - 0 - 0.50032
66 - 0 - 0.50333
67 - 0 - 0.53191
68 - 0 - 0.55277
69 - 0 - 0.57352
70 - 0 - 0.59909
71 - 0 - 0.61002
72 - 0 - 0.61416
73 - 0 - 0.64107
74 - 0 - 0.65107
75 - 0 - 0.66264
76 - 0 - 0.66829
77 - 0 - 0.67846
78 - 0 - 0.70441
79 - 0 - 0.73052
80 - 0 - 0.74377
81 - 0 - 0.76963
82 - 0 - 0.79845
83 - 0 - 0.81098
84 - 0 - 0.84066
85 - 0 - 0.84863
86 - 0 - 0.87158
87 - 0 - 0.87294
88 - 0 - 0.93774
89 - 0 - 0.97473
90 - 0 - 0.99059
91 - 0 - 0.99999
92 - 0 - 1.06188
93 - 0 - 1.06867
94 - 0 - 1.07385
95 - 0 - 1.10667
96 - 0 - 1.13763
97 - 0 - 1.16958
98 - 0 - 1.17173
99 - 0 - 1.1872
100 - 0 - 1.20198
101 - 0 - 1.21644
102 - 0 - 1.26241
103 - 0 - 1.3232
104 - 0 - 1.33373
105 - 0 - 1.38784
106 - 0 - 1.43123
107 - 0 - 1.45272
108 - 0 - 1.48305
109 - 0 - 1.52982
110 - 0 - 1.60464
111 - 0 - 1.62276
112 - 0 - 1.64988
113 - 0 - 1.67169
114 - 0 - 1.70314
115 - 0 - 1.70802
116 - 0 - 1.72383
117 - 0 - 1.79009
118 - 0 - 1.84258
119 - 0 - 1.90857
120 - 0 - 1.94188
121 - 0 - 1.99117
122 - 0 - 2.01086
123 - 0 - 2.01487
124 - 0 - 2.11215
125 - 0 - 2.12323
126 - 0 - 2.20183
127 - 0 - 2.22033
128 - 0 - 2.22784
129 - 0 - 2.31045
130 - 0 - 2.32264
131 - 0 - 2.35692
132 - 0 - 2.35696
133 - 0 - 2.37611
134 - 0 - 2.45603
135 - 0 - 2.5375
136 - 0 - 2.55523
137 - 0 - 2.58215
138 - 0 - 2.61395
139 - 0 - 2.65047
140 - 0 - 2.70444
141 - 0 - 2.71912
142 - 0 - 2.75145
143 - 0 - 2.78885
144 - 0 - 2.82852
145 - 0 - 2.84241
146 - 0 - 2.8762
147 - 0 - 3.03311
148 - 0 - 3.04234
149 - 0 - 3.08314
150 - 0 - 3.1818
151 - 0 - 3.192
152 - 0 - 3.23392
153 - 0 - 3.24708
154 - 0 - 3.29275
155 - 0 - 3.29332
156 - 0 - 3.34826
157 - 0 - 3.36155
158 - 0 - 3.38303
159 - 0 - 3.41114
160 - 0 - 3.44924
161 - 0 - 3.46498
162 - 0 - 3.47342
163 - 0 - 3.52109
164 - 0 - 3.62709
165 - 0 - 3.67005
166 - 0 - 3.67313
167 - 0 - 3.70182
168 - 0 - 3.73861
169 - 0 - 3.86603
170 - 0 - 3.91928
171 - 0 - 4.00752
172 - 0 - 4.1851
173 - 0 - 4.18721
174 - 0 - 4.25864
175 - 0 - 4.37847
176 - 0 - 4.82271
177 - 0 - 4.96597
178 - 0 - 5.04401
179 - 0 - 5.24839
180 - 0 - 5.38389
181 - 0 - 5.84291
182 - 0 - 6.0973
183 - 0 - 6.75431
184 - 0 - 6.86035
185 - 0 - 6.88234
186 - 0 - 6.96085
187 - 0 - 7.01989
188 - 0 - 7.09474
189 - 0 - 7.20304
190 - 0 - 7.23801
191 - 0 - 7.4658
192 - 0 - 7.48195
193 - 0 - 23.8134
194 - 0 - 23.97183
195 - 0 - 24.09255
196 - 0 - 24.15242
197 - 0 - 49.97044
198 - 0 - 49.99091
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66591  
2 C 0.82227  
3 O -0.56458  
4 C 0.13399  
5 C -0.43091  
6 H 0.20452  
7 H 0.20060  
8 H 0.20445  
9 O -0.59120  
10 H 0.22589  
11 H 0.23044  
12 H 0.23044  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999263001 - -10.051903640
2 C1 Val(2S) 1.119413850 - -0.286588737
3 C1 Ryd(4S) 0.000408036 - 1.105961107
4 C1 Ryd(3S) 0.000095898 - 0.857741025
5 C1 Ryd(5S) 0.000001573 - 23.147940326
6 C1 Val(2p) 1.089933207 - -0.129965586
7 C1 Ryd(3p) 0.001230778 - 0.679981956
8 C1 Ryd(4p) 0.000178708 - 0.748487692
9 C1 Ryd(5p) 0.000082490 - 2.387803678
10 C1 Val(2p) 1.225693539 - -0.121824359
11 C1 Ryd(3p) 0.002212873 - 0.685251027
12 C1 Ryd(4p) 0.000023765 - 0.770993292
13 C1 Ryd(5p) 0.000032447 - 2.588146063
14 C1 Val(2p) 1.220169631 - -0.127940767
15 C1 Ryd(3p) 0.000310653 - 0.581974918
16 C1 Ryd(4p) 0.000025240 - 0.641789448
17 C1 Ryd(5p) 0.000020249 - 2.565699944
18 C1 Ryd(3d) 0.000851331 - 1.586347874
19 C1 Ryd(4d) 0.000146164 - 3.144345159
20 C1 Ryd(3d) 0.000141832 - 1.244815919
21 C1 Ryd(4d) 0.000099966 - 2.868097342
22 C1 Ryd(3d) 0.001772641 - 1.529574250
23 C1 Ryd(4d) 0.000095561 - 3.119436723
24 C1 Ryd(3d) 0.002229956 - 1.693102500
25 C1 Ryd(4d) 0.000103444 - 3.151236666
26 C1 Ryd(3d) 0.001328808 - 1.602592484
27 C1 Ryd(4d) 0.000044859 - 3.174554402
28 C2 Cor(1S) 1.999439231 - -10.204043508
29 C2 Val(2S) 0.782166308 - -0.162689736
30 C2 Ryd(3S) 0.003613913 - 0.774446970
31 C2 Ryd(4S) 0.000083077 - 5.700312813
32 C2 Ryd(5S) 0.000043032 - 17.754322541
33 C2 Val(2p) 0.899021156 - -0.075515062
34 C2 Ryd(4p) 0.005526860 - 1.450700702
35 C2 Ryd(3p) 0.000464096 - 0.537542036
36 C2 Ryd(5p) 0.000162958 - 2.128332782
37 C2 Val(2p) 0.709629991 - -0.006565213
38 C2 Ryd(4p) 0.018418347 - 1.057511788
39 C2 Ryd(3p) 0.000270487 - 0.510458150
40 C2 Ryd(5p) 0.000095368 - 2.474136510
41 C2 Val(2p) 0.749612108 - -0.143250894
42 C2 Ryd(4p) 0.001404760 - 0.791857359
43 C2 Ryd(3p) 0.000264758 - 0.414120337
44 C2 Ryd(5p) 0.000275792 - 2.324676695
45 C2 Ryd(4d) 0.002100229 - 3.384482263
46 C2 Ryd(3d) 0.000066990 - 3.102403808
47 C2 Ryd(4d) 0.000779812 - 2.509304485
48 C2 Ryd(3d) 0.000056672 - 2.440271916
49 C2 Ryd(4d) 0.001869148 - 2.800742292
50 C2 Ryd(3d) 0.000096305 - 2.526477588
51 C2 Ryd(4d) 0.001836750 - 3.326791987
52 C2 Ryd(3d) 0.000056325 - 3.306478107
53 C2 Ryd(4d) 0.000249083 - 2.789011493
54 C2 Ryd(3d) 0.000121571 - 2.717566951
55 O3 Cor(1S) 1.999689180 - -18.987347088
56 O3 Val(2S) 1.614920244 - -0.907510727
57 O3 Ryd(4S) 0.003077070 - 1.189128329
58 O3 Ryd(3S) 0.000096092 - 1.119058115
59 O3 Ryd(5S) 0.000000593 - 49.450258643
60 O3 Val(2p) 1.463064850 - -0.351902962
61 O3 Ryd(3p) 0.002578552 - 0.965207666
62 O3 Ryd(4p) 0.000532901 - 1.141916724
63 O3 Ryd(5p) 0.000087529 - 5.042243767
64 O3 Val(2p) 1.695234071 - -0.364951621
65 O3 Ryd(3p) 0.005909526 - 0.666841306
66 O3 Ryd(4p) 0.000474465 - 0.939286909
67 O3 Ryd(5p) 0.000116394 - 5.121258814
68 O3 Val(2p) 1.762974123 - -0.346754534
69 O3 Ryd(3p) 0.002055933 - 0.490410913
70 O3 Ryd(4p) 0.000429777 - 0.797125399
71 O3 Ryd(5p) 0.000004174 - 4.896639859
72 O3 Ryd(3d) 0.003450436 - 1.995356584
73 O3 Ryd(4d) 0.000102900 - 7.069206503
74 O3 Ryd(3d) 0.000391590 - 1.668614490
75 O3 Ryd(4d) 0.000047892 - 6.862819485
76 O3 Ryd(3d) 0.003165041 - 1.542593853
77 O3 Ryd(4d) 0.000019418 - 6.772227369
78 O3 Ryd(3d) 0.003827207 - 2.143867339
79 O3 Ryd(4d) 0.000060345 - 7.094731912
80 O3 Ryd(3d) 0.002270049 - 1.782804705
81 O3 Ryd(4d) 0.000001794 - 6.887208506
82 C4 Cor(1S) 1.998946505 - -10.109752710
83 C4 Val(2S) 0.941519179 - -0.208866753
84 C4 Ryd(3S) 0.004902241 - 0.849827126
85 C4 Ryd(4S) 0.000102013 - 2.605865075
86 C4 Ryd(5S) 0.000006338 - 20.773920958
87 C4 Val(2p) 0.733918099 - -0.040376011
88 C4 Ryd(4p) 0.004865205 - 0.966530778
89 C4 Ryd(3p) 0.000259344 - 0.579071860
90 C4 Ryd(5p) 0.000127216 - 2.872061842
91 C4 Val(2p) 1.176934369 - -0.086680301
92 C4 Ryd(4p) 0.004783852 - 1.184882868
93 C4 Ryd(3p) 0.000258027 - 0.587506634
94 C4 Ryd(5p) 0.000202250 - 2.768598595
95 C4 Val(2p) 0.991542421 - -0.137694528
96 C4 Ryd(4p) 0.001559933 - 0.568960716
97 C4 Ryd(3p) 0.000419164 - 0.403263357
98 C4 Ryd(5p) 0.000024561 - 2.564653167
99 C4 Ryd(3d) 0.001101781 - 2.846332458
100 C4 Ryd(4d) 0.000288676 - 3.006463694
101 C4 Ryd(3d) 0.000826856 - 2.060458312
102 C4 Ryd(4d) 0.000036265 - 2.298546871
103 C4 Ryd(3d) 0.000280388 - 1.956306769
104 C4 Ryd(4d) 0.000113624 - 2.252199427
105 C4 Ryd(3d) 0.001711209 - 2.586825098
106 C4 Ryd(4d) 0.000331405 - 2.879872799
107 C4 Ryd(3d) 0.000726840 - 2.353276920
108 C4 Ryd(4d) 0.000221329 - 2.642519319
109 C5 Cor(1S) 1.999198553 - -10.031463111
110 C5 Val(2S) 1.050784164 - -0.231302182
111 C5 Ryd(4S) 0.002248853 - 0.969380105
112 C5 Ryd(3S) 0.000054672 - 0.631601369
113 C5 Ryd(5S) 0.000002078 - 22.492257773
114 C5 Val(2p) 1.161571845 - -0.064723720
115 C5 Ryd(3p) 0.003311722 - 0.797295413
116 C5 Ryd(4p) 0.000160609 - 1.454217291
117 C5 Ryd(5p) 0.000046660 - 2.159925320
118 C5 Val(2p) 1.140534353 - -0.073901922
119 C5 Ryd(3p) 0.002290742 - 0.698785356
120 C5 Ryd(4p) 0.000135269 - 1.606408540
121 C5 Ryd(5p) 0.000165592 - 2.136478541
122 C5 Val(2p) 1.062620186 - -0.129613484
123 C5 Ryd(3p) 0.002373825 - 0.470070512
124 C5 Ryd(4p) 0.000139521 - 0.959126651
125 C5 Ryd(5p) 0.000005945 - 2.049224837
126 C5 Ryd(3d) 0.001995658 - 2.358445029
127 C5 Ryd(4d) 0.000083914 - 3.064833800
128 C5 Ryd(3d) 0.000175158 - 1.479963810
129 C5 Ryd(4d) 0.000026101 - 2.564926742
130 C5 Ryd(3d) 0.000578267 - 1.572702273
131 C5 Ryd(4d) 0.000009266 - 2.604188796
132 C5 Ryd(3d) 0.000700653 - 2.075807359
133 C5 Ryd(4d) 0.000243384 - 2.844214549
134 C5 Ryd(3d) 0.001390373 - 1.936920621
135 C5 Ryd(4d) 0.000060274 - 2.856242242
136 H6 Val(1S) 0.794269841 - 0.030740688
137 H6 Ryd(2S) 0.000382114 - 0.787257715
138 H6 Ryd(3S) 0.000145327 - 1.967048901
139 H6 Ryd(2p) 0.000324759 - 2.836848039
140 H6 Ryd(2p) 0.000094321 - 2.335620829
141 H6 Ryd(2p) 0.000266871 - 1.813746022
142 H7 Val(1S) 0.797384752 - 0.030779839
143 H7 Ryd(2S) 0.001253610 - 0.959780846
144 H7 Ryd(3S) 0.000106560 - 1.783930163
145 H7 Ryd(2p) 0.000162545 - 2.411800320
146 H7 Ryd(2p) 0.000265023 - 2.768899080
147 H7 Ryd(2p) 0.000228664 - 1.825129440
148 H8 Val(1S) 0.793427993 - 0.029383214
149 H8 Ryd(2S) 0.001250815 - 1.132737964
150 H8 Ryd(3S) 0.000211106 - 1.767049751
151 H8 Ryd(2p) 0.000133387 - 2.457235516
152 H8 Ryd(2p) 0.000349371 - 2.880321432
153 H8 Ryd(2p) 0.000177834 - 1.857960122
154 O9 Cor(1S) 1.999727329 - -18.854077470
155 O9 Val(2S) 1.698150599 - -0.910457224
156 O9 Ryd(4S) 0.000385411 - 1.713371559
157 O9 Ryd(3S) 0.000082179 - 1.432573690
158 O9 Ryd(5S) 0.000000264 - 49.521658481
159 O9 Val(2p) 1.802045646 - -0.285469227
160 O9 Ryd(3p) 0.002707046 - 0.723689974
161 O9 Ryd(4p) 0.000078664 - 1.305969093
162 O9 Ryd(5p) 0.000018999 - 4.985504706
163 O9 Val(2p) 1.619369060 - -0.316657750
164 O9 Ryd(3p) 0.000666367 - 0.669231229
165 O9 Ryd(4p) 0.000093004 - 1.461338226
166 O9 Ryd(5p) 0.000074234 - 5.165194050
167 O9 Val(2p) 1.443870725 - -0.268088926
168 O9 Ryd(3p) 0.001052331 - 0.551876760
169 O9 Ryd(4p) 0.000029449 - 1.101105848
170 O9 Ryd(5p) 0.000008782 - 4.752707890
171 O9 Ryd(3d) 0.006748894 - 1.938038239
172 O9 Ryd(4d) 0.000053071 - 6.990752365
173 O9 Ryd(3d) 0.001052502 - 1.491836909
174 O9 Ryd(4d) 0.000017979 - 6.748983999
175 O9 Ryd(3d) 0.005344528 - 1.590540402
176 O9 Ryd(4d) 0.000025939 - 6.850565422
177 O9 Ryd(3d) 0.007121979 - 1.906582402
178 O9 Ryd(4d) 0.000059819 - 6.985940368
179 O9 Ryd(3d) 0.002406279 - 1.713865002
180 O9 Ryd(4d) 0.000010644 - 6.853753814
181 H10 Val(1S) 0.772926229 - 0.023357155
182 H10 Ryd(2S) 0.000599399 - 0.761741355
183 H10 Ryd(3S) 0.000100202 - 1.975316975
184 H10 Ryd(2p) 0.000151552 - 2.313151990
185 H10 Ryd(2p) 0.000212560 - 2.547548802
186 H10 Ryd(2p) 0.000116199 - 1.885754172
187 H11 Val(1S) 0.768273982 - 0.012077764
188 H11 Ryd(2S) 0.000708869 - 0.749020037
189 H11 Ryd(3S) 0.000136539 - 1.969237906
190 H11 Ryd(2p) 0.000109932 - 2.036654310
191 H11 Ryd(2p) 0.000147227 - 2.180175233
192 H11 Ryd(2p) 0.000184821 - 2.478886716
193 H12 Val(1S) 0.768273982 - 0.012077764
194 H12 Ryd(2S) 0.000708869 - 0.749020037
195 H12 Ryd(3S) 0.000136539 - 1.969237906
196 H12 Ryd(2p) 0.000109932 - 2.036654310
197 H12 Ryd(2p) 0.000147227 - 2.180175233
198 H12 Ryd(2p) 0.000184821 - 2.478886716

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.02%)p2.69(72.80%)d0.01(0.18%) 1.026053627 - -0.150223198
2 BD(1)C2(C1) 2s(39.02%)p1.56(60.94%)d0.00(0.04%) 1.007682442 - -0.156105272
3 BD(1)C1(H10) 1s(24.94%)p3.01(74.98%)d0.00(0.08%) 1.216996234 - -0.164541187
4 BD(1)H10(C1) 10s(99.98%)p0.00(0.02%) 0.773120510 - 0.024636319
5 BD(1)C1(H11) 1s(24.02%)p3.16(75.88%)d0.00(0.10%) 1.209329690 - -0.167998439
6 BD(1)H11(C1) 11s(99.98%)p0.00(0.02%) 0.768445559 - 0.013408461
7 BD(1)C1(H12) 1s(24.02%)p3.16(75.88%)d0.00(0.10%) 1.209329690 - -0.167998439
8 BD(1)H12(C1) 12s(99.98%)p0.00(0.02%) 0.768445559 - 0.013408461
9 BD(1)C2(O3) 2s(26.64%)p2.75(73.21%)d0.01(0.14%) 0.684319711 - -0.072304431
10 BD(1)O3(C2) 3s(31.33%)p2.18(68.41%)d0.01(0.26%) 1.423767205 - -0.524994939
11 BD(1)C2(O9) 2s(34.39%)p1.90(65.50%)d0.00(0.11%) 0.703774887 - 0.017301368
12 BD(1)O9(C2) 9s(42.03%)p1.37(57.40%)d0.01(0.57%) 1.314366255 - -0.518170907
13 BD(2)C2(O9) 2s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.750437457 - -0.141271633
14 BD(2)O9(C2) 9s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.450128998 - -0.270616408
15 BD(1)O3(C4) 3s(32.27%)p2.09(67.54%)d0.01(0.20%) 1.394969016 - -0.523559420
16 BD(1)C4(O3) 4s(23.83%)p3.19(76.01%)d0.01(0.16%) 0.631523327 - -0.057489216
17 BD(1)C4(C5) 4s(43.65%)p1.29(56.26%)d0.00(0.09%) 1.016476483 - -0.081142081
18 BD(1)C5(C4) 5s(39.32%)p1.54(60.48%)d0.01(0.20%) 0.980351550 - -0.058221878
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.993066266 - -0.140129016
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.065339182 - -0.133069989
21 BD(1)C4(H8) 4s(32.71%)p2.05(67.19%)d0.00(0.09%) 1.213141408 - -0.166409866
22 BD(1)H8(C4) 8s(99.96%)p0.00(0.04%) 0.793747793 - 0.032597193
23 BD(1)C5(H6) 5s(30.05%)p2.32(69.86%)d0.00(0.09%) 1.187704706 - -0.138598885
24 BD(1)H6(C5) 6s(99.96%)p0.00(0.04%) 0.794578023 - 0.032525358
25 BD(1)C5(H7) 5s(30.63%)p2.26(69.29%)d0.00(0.08%) 1.192840074 - -0.142330394
26 BD(1)H7(C5) 7s(99.96%)p0.00(0.04%) 0.797700782 - 0.033764540
27 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999258511 - -10.051920667
28 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999436429 - -10.204151366
29 CR(1)O3 s(100.00%) 1.999688964 - -18.987974618
30 CR(1)C4 s(100.00%) 1.998944810 - -10.110032357
31 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999202786 - -10.031739529
32 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999725351 - -18.855594733
33 LP(1)O3 s(36.34%)p1.75(63.53%)d0.00(0.13%) 1.965141628 - -0.574885837
34 LP(2)O3 s(0.00%)p1.00(99.82%)d0.00(0.18%) 1.766203459 - -0.348341638
35 LP(1)O9 s(57.91%)p0.72(41.98%)d0.00(0.11%) 1.977970087 - -0.710125044
36 LP(2)O9 s(0.01%)p1.00(99.65%)d0.00(0.34%) 1.844179879 - -0.282310117
37 RY*(1)C1 s(0.66%)p99.99(94.07%)d8.00(5.27%) 0.002318615 - 0.836329136
38 RY*(2)C1 s(17.40%)p2.79(48.62%)d1.95(33.97%) 0.001232136 - 0.925493908
39 RY*(3)C1 s(0.00%)p1.00(42.24%)d1.37(57.76%) 0.000489306 - 0.716610909
40 RY*(4)C1 s(3.13%)p10.82(33.81%)d20.17(63.06%) 0.000342208 - 0.924030422
41 RY*(5)C1 s(0.00%)p1.00(25.33%)d2.95(74.67%) 0.000191545 - 1.487273331
42 RY*(6)C1 s(35.76%)p0.74(26.49%)d1.06(37.75%) 0.000186096 - 1.786345423
43 RY*(7)C1 s(7.80%)p5.95(46.43%)d5.87(45.77%) 0.000096773 - 2.094485157
44 RY*(8)C1 s(41.91%)p0.40(16.83%)d0.98(41.25%) 0.000032426 - 0.976232374
45 RY*(9)C1 s(0.55%)p99.99(86.34%)d23.98(13.11%) 0.000004532 - 2.491822952
46 RY*(10)C1 s(0.88%)p99.99(89.41%)d10.98(9.71%) 0.000012608 - 0.586176861
47 RY*(11)C1 s(0.00%)p1.00(95.88%)d0.04(4.12%) 0.000005858 - 0.633761395
48 RY*(12)C1 s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.000000022 - 2.686756587
49 RY*(13)C1 s(98.82%)p0.01(0.83%)d0.00(0.35%) 0.000000065 - 23.055537218
50 RY*(14)C1 s(3.05%)p0.84(2.56%)d31.00(94.39%) 0.000003329 - 3.338059984
51 RY*(15)C1 s(0.00%)p1.00(31.51%)d2.17(68.49%) 0.000002497 - 1.219829397
52 RY*(16)C1 s(0.00%)p1.00(0.97%)d99.99(99.03%) 0.000000649 - 2.454179566
53 RY*(17)C1 s(76.56%)p0.17(12.96%)d0.14(10.48%) 0.000008641 - 0.782521364
54 RY*(18)C1 s(0.00%)p1.00(4.45%)d21.47(95.55%) 0.000000006 - 3.350348131
55 RY*(19)C1 s(4.63%)p19.75(91.46%)d0.84(3.91%) 0.000007479 - 0.699047928
56 RY*(20)C1 s(2.61%)p0.57(1.49%)d36.80(95.90%) 0.000000063 - 3.432358236
57 RY*(21)C1 s(5.94%)p6.88(40.86%)d8.95(53.20%) 0.000003589 - 2.022110634
58 RY*(22)C1 s(0.31%)p26.68(8.15%)d99.99(91.54%) 0.000004305 - 3.361021722
59 RY*(1)C2 s(8.66%)p10.51(90.97%)d0.04(0.37%) 0.018599059 - 1.054533339
60 RY*(2)C2 s(8.23%)p8.38(68.95%)d2.77(22.82%) 0.005498298 - 1.700184004
61 RY*(3)C2 s(0.00%)p1.00(11.84%)d7.45(88.16%) 0.002492934 - 2.279896188
62 RY*(4)C2 s(1.92%)p13.98(26.82%)d37.13(71.26%) 0.002372116 - 2.723158571
63 RY*(5)C2 s(0.00%)p1.00(64.15%)d0.56(35.85%) 0.001178001 - 1.135737782
64 RY*(6)C2 s(2.84%)p7.42(21.06%)d26.81(76.10%) 0.000863354 - 2.433735474
65 RY*(7)C2 s(71.13%)p0.36(25.61%)d0.05(3.26%) 0.000411937 - 1.286925184
66 RY*(8)C2 s(0.00%)p1.00(32.39%)d2.09(67.61%) 0.000250964 - 1.537291772
67 RY*(9)C2 s(6.89%)p11.65(80.30%)d1.86(12.81%) 0.000214643 - 1.979763021
68 RY*(10)C2 s(63.55%)p0.40(25.17%)d0.18(11.29%) 0.000105454 - 7.867231789
69 RY*(11)C2 s(5.53%)p11.76(65.05%)d5.32(29.42%) 0.000032747 - 2.379415106
70 RY*(12)C2 s(43.88%)p0.14(6.05%)d1.14(50.08%) 0.000032727 - 5.691901298
71 RY*(13)C2 s(0.15%)p99.99(97.77%)d14.04(2.08%) 0.000002452 - 2.024632172
72 RY*(14)C2 s(1.88%)p1.16(2.18%)d51.15(95.94%) 0.000002013 - 3.232070427
73 RY*(15)C2 s(13.80%)p5.75(79.30%)d0.50(6.90%) 0.000008352 - 4.338076551
74 RY*(16)C2 s(0.00%)p1.00(0.38%)d99.99(99.62%) -0.000000000 - 2.907354416
75 RY*(17)C2 s(0.00%)p1.00(95.70%)d0.04(4.30%) -0.000000000 - 0.579480473
76 RY*(18)C2 s(0.00%)p1.00(0.27%)d99.99(99.73%) -0.000000000 - 2.797344224
77 RY*(19)C2 s(0.00%)p1.00(95.44%)d0.05(4.56%) 0.000000000 - 2.568366556
78 RY*(20)C2 s(2.23%)p2.84(6.35%)d40.96(91.42%) 0.000005021 - 3.602005410
79 RY*(21)C2 s(47.55%)p0.03(1.50%)d1.07(50.95%) 0.000000350 - 7.743247636
80 RY*(22)C2 s(21.73%)p0.15(3.27%)d3.45(75.00%) 0.000003779 - 2.924065100
81 RY*(1)O3 s(25.89%)p2.81(72.64%)d0.06(1.47%) 0.007338393 - 0.626651400
82 RY*(2)O3 s(0.00%)p1.00(93.10%)d0.07(6.90%) 0.002631636 - 0.837959650
83 RY*(3)O3 s(1.34%)p71.99(96.38%)d1.70(2.28%) 0.002476407 - 0.909093462
84 RY*(4)O3 s(49.75%)p0.70(34.85%)d0.31(15.40%) 0.000851545 - 1.573923566
85 RY*(5)O3 s(5.32%)p11.72(62.32%)d6.09(32.36%) 0.000601626 - 1.405382841
86 RY*(6)O3 s(15.94%)p1.39(22.20%)d3.88(61.86%) 0.000313017 - 2.109413780
87 RY*(7)O3 s(0.00%)p1.00(3.45%)d27.95(96.55%) 0.000179070 - 2.875881001
88 RY*(8)O3 s(9.95%)p4.02(40.04%)d5.03(50.01%) 0.000155976 - 2.423867470
89 RY*(9)O3 s(6.73%)p7.99(53.75%)d5.88(39.52%) 0.000104407 - 2.038890997
90 RY*(10)O3 s(0.00%)p1.00(34.21%)d1.92(65.79%) 0.000073782 - 1.818147962
91 RY*(11)O3 s(6.69%)p8.25(55.21%)d5.69(38.10%) 0.000052846 - 2.194783869
92 RY*(12)O3 s(7.28%)p5.18(37.72%)d7.55(54.99%) 0.000026113 - 3.711003526
93 RY*(13)O3 s(99.85%)p0.00(0.08%)d0.00(0.07%) 0.000000040 - 49.479854786
94 RY*(14)O3 s(0.39%)p5.86(2.29%)d99.99(97.32%) 0.000000950 - 6.206674005
95 RY*(15)O3 s(7.58%)p10.44(79.08%)d1.76(13.34%) 0.000001419 - 4.661713688
96 RY*(16)O3 s(0.00%)p1.00(0.08%)d99.99(99.92%) -0.000000000 - 5.001455056
97 RY*(17)O3 s(61.96%)p0.52(32.47%)d0.09(5.57%) 0.000001930 - 2.167196816
98 RY*(18)O3 s(0.00%)p1.00(0.89%)d99.99(99.11%) -0.000000000 - 6.567481630
99 RY*(19)O3 s(0.00%)p1.00(68.73%)d0.45(31.27%) -0.000000000 - 1.055562848
100 RY*(20)O3 s(1.35%)p8.30(11.22%)d64.69(87.43%) 0.000002678 - 6.233167465
101 RY*(21)O3 s(0.00%)p1.00(99.72%)d0.00(0.28%) -0.000000000 - 4.875530323
102 RY*(22)O3 s(0.05%)p5.71(0.26%)d99.99(99.69%) 0.000000040 - 6.866460568
103 RY*(1)C4 s(1.34%)p68.34(91.25%)d5.55(7.41%) 0.004366877 - 1.481640890
104 RY*(2)C4 s(1.49%)p60.05(89.22%)d6.26(9.30%) 0.003419380 - 1.264325094
105 RY*(3)C4 s(67.70%)p0.19(12.87%)d0.29(19.43%) 0.002167121 - 1.326916705
106 RY*(4)C4 s(0.00%)p1.00(45.49%)d1.20(54.51%) 0.001477823 - 1.385374759
107 RY*(5)C4 s(4.98%)p9.20(45.86%)d9.86(49.15%) 0.000455849 - 1.677185416
108 RY*(6)C4 s(10.43%)p2.48(25.84%)d6.11(63.73%) 0.000321717 - 2.314598910
109 RY*(7)C4 s(20.34%)p0.43(8.79%)d3.48(70.87%) 0.000244845 - 2.023857559
110 RY*(8)C4 s(0.00%)p1.00(38.13%)d1.62(61.87%) 0.000204953 - 0.713781894
111 RY*(9)C4 s(8.35%)p5.51(45.99%)d5.47(45.66%) 0.000074055 - 3.041893085
112 RY*(10)C4 s(0.00%)p1.00(40.06%)d1.50(59.94%) 0.000054170 - 0.916861308
113 RY*(11)C4 s(12.49%)p4.76(59.49%)d2.24(28.02%) 0.000041395 - 1.351238718
114 RY*(12)C4 s(0.00%)p1.00(92.93%)d0.08(7.07%) -0.000000000 - 2.692044542
115 RY*(13)C4 s(3.73%)p21.34(79.61%)d4.47(16.66%) 0.000005357 - 0.966946191
116 RY*(14)C4 s(16.30%)p1.67(27.19%)d3.47(56.51%) 0.000004423 - 2.967334848
117 RY*(15)C4 s(52.62%)p0.63(33.09%)d0.27(14.29%) 0.000004520 - 2.880783507
118 RY*(16)C4 s(0.00%)p1.00(26.08%)d2.83(73.92%) -0.000000000 - 2.456846235
119 RY*(17)C4 s(0.00%)p1.00(40.36%)d1.48(59.64%) -0.000000000 - 1.315038744
120 RY*(18)C4 s(0.00%)p1.00(17.00%)d4.88(83.00%) -0.000000000 - 2.626875624
121 RY*(19)C4 s(1.16%)p62.50(72.39%)d22.84(26.46%) 0.000004225 - 3.185764407
122 RY*(20)C4 s(96.13%)p0.02(2.18%)d0.02(1.68%) 0.000000910 - 19.957761947
123 RY*(21)C4 s(1.77%)p2.10(3.72%)d53.44(94.51%) 0.000005805 - 2.296005613
124 RY*(22)C4 s(0.98%)p3.10(3.04%)d97.95(95.98%) 0.000003371 - 2.736700878
125 RY*(1)C5 s(11.09%)p7.55(83.73%)d0.47(5.18%) 0.003378488 - 1.202272995
126 RY*(2)C5 s(29.64%)p2.04(60.31%)d0.34(10.05%) 0.001096494 - 1.531144278
127 RY*(3)C5 s(0.00%)p1.00(86.05%)d0.16(13.95%) 0.000551070 - 0.352861788
128 RY*(4)C5 s(17.41%)p2.52(43.82%)d2.23(38.77%) 0.000258780 - 1.438752037
129 RY*(5)C5 s(18.46%)p1.80(33.27%)d2.61(48.27%) 0.000072307 - 1.314206309
130 RY*(6)C5 s(28.41%)p0.55(15.53%)d1.97(56.06%) 0.000033554 - 1.542190645
131 RY*(7)C5 s(33.76%)p0.96(32.25%)d1.01(33.99%) 0.000005670 - 1.428923891
132 RY*(8)C5 s(16.08%)p1.04(16.68%)d4.18(67.24%) 0.000013065 - 1.825357772
133 RY*(9)C5 s(98.36%)p0.01(0.62%)d0.01(1.02%) 0.000000269 - 22.216896308
134 RY*(10)C5 s(6.47%)p4.70(30.37%)d9.77(63.16%) 0.000007549 - 1.919386893
135 RY*(11)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000010143 - 1.156544287
136 RY*(12)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000005632 - 2.046980020
137 RY*(13)C5 s(5.09%)p3.12(15.86%)d15.53(79.05%) 0.000001416 - 1.927222481
138 RY*(14)C5 s(7.77%)p0.91(7.09%)d10.96(85.15%) 0.000001767 - 2.842812827
139 RY*(15)C5 s(0.00%)p1.00(11.72%)d7.53(88.28%) 0.000009452 - 1.348814966
140 RY*(16)C5 s(0.00%)p1.00(1.07%)d92.02(98.93%) 0.000006706 - 2.622564245
141 RY*(17)C5 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.000002907 - 1.585629895
142 RY*(18)C5 s(0.00%)p1.00(0.88%)d99.99(99.12%) 0.000003176 - 2.590264925
143 RY*(19)C5 s(8.91%)p9.02(80.30%)d1.21(10.80%) 0.000002176 - 1.401005089
144 RY*(20)C5 s(17.51%)p4.51(78.95%)d0.20(3.54%) 0.000002880 - 2.131694297
145 RY*(21)C5 s(0.11%)p99.99(95.41%)d40.35(4.48%) 0.000004998 - 2.379496654
146 RY*(22)C5 s(0.93%)p6.68(6.18%)d99.99(92.89%) 0.000000840 - 2.950950585
147 RY*(1)H6 s(91.95%)p0.09(8.05%) 0.000412018 - 0.916554390
148 RY*(2)H6 s(0.00%)p1.00(100.00%) 0.000266871 - 1.813746022
149 RY*(3)H6 s(91.24%)p0.10(8.76%) 0.000155229 - 1.956121351
150 RY*(4)H6 s(11.86%)p7.43(88.14%) 0.000049831 - 2.386772086
151 RY*(5)H6 s(4.99%)p19.06(95.01%) 0.000021260 - 2.665542988
152 RY*(1)H7 s(99.19%)p0.01(0.81%) 0.001267054 - 0.964919631
153 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000228664 - 1.825129440
154 RY*(3)H7 s(93.21%)p0.07(6.79%) 0.000110229 - 1.925389182
155 RY*(4)H7 s(5.07%)p18.74(94.93%) 0.000071660 - 2.329987532
156 RY*(5)H7 s(2.57%)p37.88(97.43%) 0.000022764 - 2.701129363
157 RY*(1)H8 s(97.98%)p0.02(2.02%) 0.001284046 - 1.159514215
158 RY*(2)H8 s(94.30%)p0.06(5.70%) 0.000219922 - 1.823477625
159 RY*(3)H8 s(0.00%)p1.00(100.00%) 0.000177834 - 1.857960122
160 RY*(4)H8 s(6.09%)p15.42(93.91%) 0.000086038 - 2.453610761
161 RY*(5)H8 s(1.66%)p59.12(98.34%) 0.000034873 - 2.797528083
162 RY*(1)O9 s(1.61%)p58.97(94.69%)d2.31(3.71%) 0.002560796 - 0.988776451
163 RY*(2)O9 s(0.00%)p1.00(92.14%)d0.09(7.86%) 0.001162465 - 0.745511313
164 RY*(3)O9 s(27.27%)p1.70(46.44%)d0.96(26.29%) 0.000410650 - 1.935123808
165 RY*(4)O9 s(26.43%)p1.73(45.65%)d1.06(27.92%) 0.000223607 - 1.098910188
166 RY*(5)O9 s(4.38%)p5.23(22.92%)d16.60(72.70%) 0.000137878 - 1.979856051
167 RY*(6)O9 s(0.00%)p1.00(6.52%)d14.34(93.48%) 0.000106567 - 1.583002593
168 RY*(7)O9 s(18.85%)p2.14(40.29%)d2.17(40.86%) 0.000100391 - 2.559328104
169 RY*(8)O9 s(14.12%)p3.11(43.95%)d2.97(41.93%) 0.000071367 - 2.263715026
170 RY*(9)O9 s(11.70%)p3.69(43.16%)d3.86(45.14%) 0.000026885 - 1.906552058
171 RY*(10)O9 s(8.92%)p8.90(79.35%)d1.31(11.73%) 0.000014262 - 1.918343648
172 RY*(11)O9 s(0.00%)p1.00(97.26%)d0.03(2.74%) 0.000000448 - 1.196672713
173 RY*(12)O9 s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.000000656 - 4.755808451
174 RY*(13)O9 s(99.71%)p0.00(0.27%)d0.00(0.02%) 0.000000024 - 49.403375380
175 RY*(14)O9 s(0.85%)p4.81(4.08%)d99.99(95.07%) 0.000001103 - 6.284818265
176 RY*(15)O9 s(2.17%)p36.39(78.88%)d8.74(18.95%) 0.000000450 - 4.018466178
177 RY*(16)O9 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000000079 - 6.513664270
178 RY*(17)O9 s(0.00%)p1.00(2.30%)d42.57(97.70%) 0.000001211 - 1.574769939
179 RY*(18)O9 s(0.00%)p1.00(2.06%)d47.48(97.94%) 0.000001810 - 6.720715433
180 RY*(19)O9 s(81.42%)p0.06(4.78%)d0.17(13.80%) 0.000007121 - 1.206105891
181 RY*(20)O9 s(0.99%)p3.55(3.52%)d96.23(95.49%) 0.000001001 - 6.359558867
182 RY*(21)O9 s(1.43%)p64.38(92.12%)d4.51(6.45%) 0.000002266 - 4.748365322
183 RY*(22)O9 s(0.21%)p4.17(0.86%)d99.99(98.93%) 0.000000116 - 6.695707091
184 RY*(1)H10 s(93.64%)p0.07(6.36%) 0.000636942 - 0.909840531
185 RY*(2)H10 s(53.06%)p0.88(46.94%) 0.000121197 - 2.044997920
186 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000116199 - 1.885754172
187 RY*(4)H10 s(40.14%)p1.49(59.86%) 0.000089996 - 2.218174979
188 RY*(5)H10 s(13.18%)p6.59(86.82%) 0.000021298 - 2.423466528
189 RY*(1)H11 s(95.54%)p0.05(4.46%) 0.000740289 - 0.853039748
190 RY*(2)H11 s(71.41%)p0.40(28.59%) 0.000156928 - 2.085688434
191 RY*(3)H11 s(0.25%)p99.99(99.75%) 0.000101528 - 1.969427585
192 RY*(4)H11 s(26.00%)p2.85(74.00%) 0.000093869 - 1.963935773
193 RY*(5)H11 s(6.81%)p13.68(93.19%) 0.000023198 - 2.540551964
194 RY*(1)H12 s(95.54%)p0.05(4.46%) 0.000740289 - 0.853039748
195 RY*(2)H12 s(71.41%)p0.40(28.59%) 0.000156928 - 2.085688434
196 RY*(3)H12 s(0.25%)p99.99(99.75%) 0.000101528 - 1.969427585
197 RY*(4)H12 s(26.00%)p2.85(74.00%) 0.000093869 - 1.963935773
198 RY*(5)H12 s(6.81%)p13.68(93.19%) 0.000023198 - 2.540551964

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.983613322 - -0.674080299
2 BD(1)C1-H10 3, 4 1.986441554 - -0.528678323
3 BD(1)C1-H11 5, 6 1.972669399 - -0.529027813
4 BD(1)C1-H12 7, 8 1.972669399 - -0.529027813
5 BD(1)C2-O3 9, 10 1.992154433 - -0.914077463
6 BD(1)C2-O9 11, 12 1.997105847 - -1.119381918
7 BD(2)C2-O9 13, 14 1.990958819 - -0.404208278
8 BD(1)O3-C4 15, 16 1.989881149 - -0.897845450
9 BD(1)C4-C5 17, 18 1.989318240 - -0.779508608
10 BD(2)C4-C5 19, 20 1.982720914 - -0.295565617
11 BD(1)C4-H8 21, 22 1.982114802 - -0.550083644
12 BD(1)C5-H6 23, 24 1.977448588 - -0.529860237
13 BD(1)C5-H7 25, 26 1.981842854 - -0.531877507
14 CR(1)C1 27 1.999258511 - -10.051920667
15 CR(1)C2 28 1.999436429 - -10.204151366
16 CR(1)O3 29 1.999688964 - -18.987974618
17 CR(1)C4 30 1.998944810 - -10.110032357
18 CR(1)C5 31 1.999202786 - -10.031739529
19 CR(1)O9 32 1.999725350 - -18.855594723
20 LP(1)O3 33 1.965141628 - -0.574885837
21 LP(2)O3 34 1.766203459 - -0.348341638
22 LP(1)O9 35 1.977970086 - -0.710125044
23 LP(2)O9 36 1.844179879 - -0.282310117
24 RY*(1)C1 37 0.002318615 - 0.836329136
25 RY*(2)C1 38 0.001232136 - 0.925493908
26 RY*(3)C1 39 0.000489306 - 0.716610909
27 RY*(4)C1 40 0.000342208 - 0.924030422
28 RY*(5)C1 41 0.000191545 - 1.487273331
29 RY*(6)C1 42 0.000186096 - 1.786345423
30 RY*(7)C1 43 0.000096773 - 2.094485157
31 RY*(8)C1 44 0.000032426 - 0.976232374
32 RY*(9)C1 45 0.000004532 - 2.491822952
33 RY*(10)C1 46 0.000012608 - 0.586176861
34 RY*(11)C1 47 0.000005858 - 0.633761395
35 RY*(12)C1 48 0.000000022 - 2.686756587
36 RY*(13)C1 49 0.000000065 - 23.055537218
37 RY*(14)C1 50 0.000003329 - 3.338059984
38 RY*(15)C1 51 0.000002497 - 1.219829397
39 RY*(16)C1 52 0.000000649 - 2.454179566
40 RY*(17)C1 53 0.000008641 - 0.782521364
41 RY*(18)C1 54 0.000000006 - 3.350348131
42 RY*(19)C1 55 0.000007479 - 0.699047928
43 RY*(20)C1 56 0.000000063 - 3.432358236
44 RY*(21)C1 57 0.000003589 - 2.022110634
45 RY*(22)C1 58 0.000004305 - 3.361021722
46 RY*(1)C2 59 0.018599059 - 1.054533339
47 RY*(2)C2 60 0.005498298 - 1.700184004
48 RY*(3)C2 61 0.002492934 - 2.279896188
49 RY*(4)C2 62 0.002372116 - 2.723158571
50 RY*(5)C2 63 0.001178001 - 1.135737782
51 RY*(6)C2 64 0.000863354 - 2.433735474
52 RY*(7)C2 65 0.000411937 - 1.286925184
53 RY*(8)C2 66 0.000250964 - 1.537291772
54 RY*(9)C2 67 0.000214643 - 1.979763021
55 RY*(10)C2 68 0.000105454 - 7.867231789
56 RY*(11)C2 69 0.000032747 - 2.379415106
57 RY*(12)C2 70 0.000032727 - 5.691901298
58 RY*(13)C2 71 0.000002452 - 2.024632172
59 RY*(14)C2 72 0.000002013 - 3.232070427
60 RY*(15)C2 73 0.000008352 - 4.338076551
61 RY*(16)C2 74 -0.000000000 - 2.907354416
62 RY*(17)C2 75 -0.000000000 - 0.579480473
63 RY*(18)C2 76 -0.000000000 - 2.797344224
64 RY*(19)C2 77 0.000000000 - 2.568366556
65 RY*(20)C2 78 0.000005021 - 3.602005410
66 RY*(21)C2 79 0.000000350 - 7.743247636
67 RY*(22)C2 80 0.000003779 - 2.924065100
68 RY*(1)O3 81 0.007338393 - 0.626651400
69 RY*(2)O3 82 0.002631636 - 0.837959650
70 RY*(3)O3 83 0.002476407 - 0.909093462
71 RY*(4)O3 84 0.000851545 - 1.573923566
72 RY*(5)O3 85 0.000601626 - 1.405382841
73 RY*(6)O3 86 0.000313017 - 2.109413780
74 RY*(7)O3 87 0.000179070 - 2.875881001
75 RY*(8)O3 88 0.000155976 - 2.423867470
76 RY*(9)O3 89 0.000104407 - 2.038890997
77 RY*(10)O3 90 0.000073782 - 1.818147962
78 RY*(11)O3 91 0.000052846 - 2.194783869
79 RY*(12)O3 92 0.000026113 - 3.711003526
80 RY*(13)O3 93 0.000000040 - 49.479854786
81 RY*(14)O3 94 0.000000950 - 6.206674005
82 RY*(15)O3 95 0.000001419 - 4.661713688
83 RY*(16)O3 96 -0.000000000 - 5.001455056
84 RY*(17)O3 97 0.000001930 - 2.167196816
85 RY*(18)O3 98 -0.000000000 - 6.567481630
86 RY*(19)O3 99 -0.000000000 - 1.055562848
87 RY*(20)O3 100 0.000002678 - 6.233167465
88 RY*(21)O3 101 -0.000000000 - 4.875530323
89 RY*(22)O3 102 0.000000040 - 6.866460568
90 RY*(1)C4 103 0.004366877 - 1.481640890
91 RY*(2)C4 104 0.003419380 - 1.264325094
92 RY*(3)C4 105 0.002167121 - 1.326916705
93 RY*(4)C4 106 0.001477823 - 1.385374759
94 RY*(5)C4 107 0.000455849 - 1.677185416
95 RY*(6)C4 108 0.000321717 - 2.314598910
96 RY*(7)C4 109 0.000244845 - 2.023857559
97 RY*(8)C4 110 0.000204953 - 0.713781894
98 RY*(9)C4 111 0.000074055 - 3.041893085
99 RY*(10)C4 112 0.000054170 - 0.916861308
100 RY*(11)C4 113 0.000041395 - 1.351238718
101 RY*(12)C4 114 -0.000000000 - 2.692044542
102 RY*(13)C4 115 0.000005357 - 0.966946191
103 RY*(14)C4 116 0.000004423 - 2.967334848
104 RY*(15)C4 117 0.000004520 - 2.880783507
105 RY*(16)C4 118 -0.000000000 - 2.456846235
106 RY*(17)C4 119 -0.000000000 - 1.315038744
107 RY*(18)C4 120 -0.000000000 - 2.626875624
108 RY*(19)C4 121 0.000004225 - 3.185764407
109 RY*(20)C4 122 0.000000910 - 19.957761947
110 RY*(21)C4 123 0.000005805 - 2.296005613
111 RY*(22)C4 124 0.000003371 - 2.736700878
112 RY*(1)C5 125 0.003378488 - 1.202272995
113 RY*(2)C5 126 0.001096494 - 1.531144278
114 RY*(3)C5 127 0.000551070 - 0.352861788
115 RY*(4)C5 128 0.000258780 - 1.438752037
116 RY*(5)C5 129 0.000072307 - 1.314206309
117 RY*(6)C5 130 0.000033554 - 1.542190645
118 RY*(7)C5 131 0.000005670 - 1.428923891
119 RY*(8)C5 132 0.000013065 - 1.825357772
120 RY*(9)C5 133 0.000000269 - 22.216896308
121 RY*(10)C5 134 0.000007549 - 1.919386893
122 RY*(11)C5 135 0.000010143 - 1.156544287
123 RY*(12)C5 136 0.000005632 - 2.046980020
124 RY*(13)C5 137 0.000001416 - 1.927222481
125 RY*(14)C5 138 0.000001767 - 2.842812827
126 RY*(15)C5 139 0.000009452 - 1.348814966
127 RY*(16)C5 140 0.000006706 - 2.622564245
128 RY*(17)C5 141 0.000002907 - 1.585629895
129 RY*(18)C5 142 0.000003176 - 2.590264925
130 RY*(19)C5 143 0.000002176 - 1.401005089
131 RY*(20)C5 144 0.000002880 - 2.131694297
132 RY*(21)C5 145 0.000004998 - 2.379496654
133 RY*(22)C5 146 0.000000840 - 2.950950585
134 RY*(1)H6 147 0.000412018 - 0.916554390
135 RY*(2)H6 148 0.000266871 - 1.813746022
136 RY*(3)H6 149 0.000155229 - 1.956121351
137 RY*(4)H6 150 0.000049831 - 2.386772086
138 RY*(5)H6 151 0.000021260 - 2.665542988
139 RY*(1)H7 152 0.001267054 - 0.964919631
140 RY*(2)H7 153 0.000228664 - 1.825129440
141 RY*(3)H7 154 0.000110229 - 1.925389182
142 RY*(4)H7 155 0.000071660 - 2.329987532
143 RY*(5)H7 156 0.000022764 - 2.701129363
144 RY*(1)H8 157 0.001284046 - 1.159514215
145 RY*(2)H8 158 0.000219922 - 1.823477625
146 RY*(3)H8 159 0.000177834 - 1.857960122
147 RY*(4)H8 160 0.000086038 - 2.453610761
148 RY*(5)H8 161 0.000034873 - 2.797528083
149 RY*(1)O9 162 0.002560796 - 0.988776451
150 RY*(2)O9 163 0.001162465 - 0.745511313
151 RY*(3)O9 164 0.000410650 - 1.935123808
152 RY*(4)O9 165 0.000223607 - 1.098910188
153 RY*(5)O9 166 0.000137878 - 1.979856051
154 RY*(6)O9 167 0.000106567 - 1.583002593
155 RY*(7)O9 168 0.000100391 - 2.559328104
156 RY*(8)O9 169 0.000071367 - 2.263715026
157 RY*(9)O9 170 0.000026885 - 1.906552058
158 RY*(10)O9 171 0.000014262 - 1.918343648
159 RY*(11)O9 172 0.000000448 - 1.196672713
160 RY*(12)O9 173 0.000000656 - 4.755808451
161 RY*(13)O9 174 0.000000024 - 49.403375380
162 RY*(14)O9 175 0.000001103 - 6.284818265
163 RY*(15)O9 176 0.000000450 - 4.018466178
164 RY*(16)O9 177 0.000000079 - 6.513664270
165 RY*(17)O9 178 0.000001211 - 1.574769939
166 RY*(18)O9 179 0.000001810 - 6.720715433
167 RY*(19)O9 180 0.000007121 - 1.206105891
168 RY*(20)O9 181 0.000001001 - 6.359558867
169 RY*(21)O9 182 0.000002266 - 4.748365322
170 RY*(22)O9 183 0.000000116 - 6.695707091
171 RY*(1)H10 184 0.000636942 - 0.909840531
172 RY*(2)H10 185 0.000121197 - 2.044997920
173 RY*(3)H10 186 0.000116199 - 1.885754172
174 RY*(4)H10 187 0.000089996 - 2.218174979
175 RY*(5)H10 188 0.000021298 - 2.423466528
176 RY*(1)H11 189 0.000740289 - 0.853039748
177 RY*(2)H11 190 0.000156928 - 2.085688434
178 RY*(3)H11 191 0.000101528 - 1.969427585
179 RY*(4)H11 192 0.000093869 - 1.963935773
180 RY*(5)H11 193 0.000023198 - 2.540551964
181 RY*(1)H12 194 0.000740289 - 0.853039748
182 RY*(2)H12 195 0.000156928 - 2.085688434
183 RY*(3)H12 196 0.000101528 - 1.969427585
184 RY*(4)H12 197 0.000093869 - 1.963935773
185 RY*(5)H12 198 0.000023198 - 2.540551964
186 BD*(1)C1-C2 0.050122746 - 0.367751829
187 BD*(1)C1-H10 0.003675191 - 0.388773455
188 BD*(1)C1-H11 0.005105850 - 0.374437835
189 BD*(1)C1-H12 0.005105850 - 0.374437835
190 BD*(1)C2-O3 0.115932482 - 0.316778093
191 BD*(1)C2-O9 0.021035295 - 0.618512379
192 BD*(2)C2-O9 0.209607636 - -0.007679763
193 BD*(1)O3-C4 0.036611194 - 0.316796813
194 BD*(1)C4-C5 0.007509792 - 0.640144649
195 BD*(2)C4-C5 0.075684534 - 0.022366613
196 BD*(1)C4-H8 0.024774400 - 0.416270971
197 BD*(1)C5-H6 0.004834141 - 0.423786710
198 BD*(1)C5-H7 0.008698001 - 0.423311653

Quote

AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION.