WebMO Job Summary

395575: C4H10O diethyl ether, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C4H10O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -233.742144512 Hartree
Dipole Moment 1.1559 Debye
Server class (397148)
CPU time 107.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.1092512 0.60405959912
b 2.2273750 0.07429723265
c 2.0869457 0.06961301541

Partial Charges

Atom Symbol Charge
1 C -0.472315  
2 C 0.124876  
3 O -0.393512  
4 C 0.124876  
5 C -0.472315  
6 H 0.116914  
7 H 0.122037  
8 H 0.122037  
9 H 0.091603  
10 H 0.091603  
11 H 0.091603  
12 H 0.091603  
13 H 0.116914  
14 H 0.122037  
15 H 0.122037  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -19.12199
2 B2 2 - -10.21477
3 A1 2 - -10.21476
4 B2 2 - -10.15907
5 A1 2 - -10.15907
6 A1 2 - -1.03404
7 B2 2 - -0.77841
8 A1 2 - -0.72846
9 B2 2 - -0.62202
10 A1 2 - -0.60473
11 B2 2 - -0.49806
12 B1 2 - -0.49041
13 A2 2 - -0.44436
14 A1 2 - -0.43487
15 A1 2 - -0.39863
16 B1 2 - -0.37717
17 B2 2 - -0.37706
18 B2 2 - -0.35887
19 A2 2 - -0.34623
20 A1 2 - -0.32217
21 B1 2 - -0.26044
22 A1 0 - 0.00781
23 B2 0 - 0.01929
24 A1 0 - 0.02561
25 B1 0 - 0.03584
26 B2 0 - 0.04849
27 A1 0 - 0.05293
28 A2 0 - 0.0606
29 A1 0 - 0.06884
30 B1 0 - 0.08523
31 B2 0 - 0.08618
32 A1 0 - 0.08757
33 B2 0 - 0.10171
34 A2 0 - 0.11331
35 A1 0 - 0.11821
36 B2 0 - 0.14322
37 B1 0 - 0.15341
38 A1 0 - 0.16548
39 A2 0 - 0.17145
40 B1 0 - 0.17541
41 B2 0 - 0.18964
42 B2 0 - 0.20487
43 A1 0 - 0.20962
44 A2 0 - 0.214
45 A1 0 - 0.21991
46 B2 0 - 0.22977
47 A1 0 - 0.2324
48 A1 0 - 0.23384
49 B2 0 - 0.2596
50 B2 0 - 0.27049
51 B1 0 - 0.27853
52 A1 0 - 0.29591
53 B2 0 - 0.30735
54 A1 0 - 0.35664
55 B2 0 - 0.36128
56 A2 0 - 0.39431
57 B1 0 - 0.40271
58 A1 0 - 0.43676
59 A1 0 - 0.45823
60 B2 0 - 0.47381
61 A2 0 - 0.48436
62 A1 0 - 0.49166
63 B1 0 - 0.51567
64 B2 0 - 0.53505
65 B2 0 - 0.55354
66 B1 0 - 0.57309
67 A1 0 - 0.57465
68 B2 0 - 0.59076
69 A2 0 - 0.59097
70 A1 0 - 0.60736
71 B1 0 - 0.61744
72 A2 0 - 0.62666
73 B2 0 - 0.6314
74 A1 0 - 0.63935
75 B1 0 - 0.65671
76 A1 0 - 0.69875
77 B2 0 - 0.71219
78 B2 0 - 0.7289
79 A1 0 - 0.75232
80 A2 0 - 0.77044
81 A1 0 - 0.81337
82 B2 0 - 0.86672
83 B2 0 - 0.8852
84 A1 0 - 0.90194
85 B2 0 - 0.92368
86 B1 0 - 0.92424
87 A2 0 - 0.94063
88 A1 0 - 0.99131
89 B1 0 - 1.00383
90 B2 0 - 1.02354
91 A1 0 - 1.07053
92 B1 0 - 1.14985
93 A2 0 - 1.15139
94 A1 0 - 1.1803
95 B2 0 - 1.19009
96 A2 0 - 1.20319
97 B2 0 - 1.2183
98 A1 0 - 1.23741
99 B1 0 - 1.24499
100 A1 0 - 1.28321
101 A1 0 - 1.32867
102 B2 0 - 1.33045
103 B2 0 - 1.44872
104 A2 0 - 1.45844
105 B1 0 - 1.46281
106 B2 0 - 1.49661
107 A2 0 - 1.53727
108 A1 0 - 1.59418
109 B1 0 - 1.61094
110 B1 0 - 1.71288
111 A2 0 - 1.71603
112 A1 0 - 1.74165
113 B1 0 - 1.74971
114 B2 0 - 1.80794
115 A2 0 - 1.81379
116 A1 0 - 1.8298
117 A1 0 - 1.92669
118 B2 0 - 1.94185
119 A1 0 - 1.99717
120 B2 0 - 2.05268
121 A2 0 - 2.13804
122 B1 0 - 2.1463
123 A1 0 - 2.15506
124 B2 0 - 2.18055
125 A2 0 - 2.21005
126 B1 0 - 2.21744
127 B2 0 - 2.2362
128 A1 0 - 2.25145
129 A1 0 - 2.29678
130 B2 0 - 2.30369
131 B2 0 - 2.35419
132 A1 0 - 2.36252
133 B1 0 - 2.36776
134 A2 0 - 2.39648
135 A1 0 - 2.42142
136 A1 0 - 2.45251
137 B1 0 - 2.47367
138 B2 0 - 2.49214
139 A2 0 - 2.4958
140 B2 0 - 2.56972
141 A1 0 - 2.66878
142 B1 0 - 2.67555
143 B2 0 - 2.69582
144 A2 0 - 2.69724
145 A2 0 - 2.74884
146 A1 0 - 2.77117
147 B1 0 - 2.79805
148 B2 0 - 2.80141
149 A1 0 - 2.8268
150 B2 0 - 2.8451
151 A1 0 - 3.14289
152 B1 0 - 3.1507
153 B2 0 - 3.20066
154 A1 0 - 3.22193
155 A2 0 - 3.25216
156 B1 0 - 3.26835
157 A2 0 - 3.32184
158 B2 0 - 3.33097
159 B2 0 - 3.34563
160 A1 0 - 3.37117
161 B1 0 - 3.40153
162 A1 0 - 3.4085
163 A2 0 - 3.44345
164 B1 0 - 3.44945
165 B2 0 - 3.4617
166 A1 0 - 3.49433
167 A1 0 - 3.52273
168 B2 0 - 3.56379
169 B2 0 - 3.57991
170 A1 0 - 3.66944
171 A2 0 - 3.68071
172 B2 0 - 3.69787
173 A1 0 - 4.01124
174 B2 0 - 4.07724
175 A2 0 - 4.19069
176 B1 0 - 4.20375
177 A1 0 - 4.23241
178 B1 0 - 4.2329
179 B2 0 - 4.24941
180 A2 0 - 4.25459
181 A1 0 - 4.49234
182 B2 0 - 4.49566
183 B1 0 - 5.04829
184 A1 0 - 5.3805
185 B2 0 - 5.77007
186 A1 0 - 7.03281
187 A2 0 - 7.05224
188 B1 0 - 7.07907
189 A1 0 - 7.35362
190 B2 0 - 7.52197
191 A1 0 - 23.88395
192 B2 0 - 23.93713
193 A1 0 - 24.0046
194 B2 0 - 24.10722
195 A1 0 - 49.99087
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58554  
2 C -0.01619  
3 O -0.61930  
4 C -0.01619  
5 C -0.58554  
6 H 0.19977  
7 H 0.20220  
8 H 0.20220  
9 H 0.15361  
10 H 0.15361  
11 H 0.15361  
12 H 0.15361  
13 H 0.19977  
14 H 0.20220  
15 H 0.20220  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999364225 - -10.018811459
2 C1 Val(2S) 1.095243913 - -0.254997299
3 C1 Ryd(4S) 0.001078940 - 0.787175559
4 C1 Ryd(3S) 0.000205391 - 0.763028682
5 C1 Ryd(5S) 0.000000471 - 23.253190958
6 C1 Val(2p) 1.211614151 - -0.089505232
7 C1 Ryd(4p) 0.000829840 - 0.556399045
8 C1 Ryd(3p) 0.000056077 - 0.216953136
9 C1 Ryd(5p) 0.000017661 - 3.159930234
10 C1 Val(2p) 1.114055818 - -0.089046376
11 C1 Ryd(4p) 0.001770738 - 0.628779712
12 C1 Ryd(3p) 0.000174274 - 0.260460961
13 C1 Ryd(5p) 0.000072300 - 3.125109678
14 C1 Val(2p) 1.154481718 - -0.087638890
15 C1 Ryd(4p) 0.001323225 - 0.576577357
16 C1 Ryd(3p) 0.000124412 - 0.212333752
17 C1 Ryd(5p) 0.000071763 - 3.161110220
18 C1 Ryd(3d) 0.000082187 - 1.613571300
19 C1 Ryd(4d) 0.000054355 - 2.634987945
20 C1 Ryd(3d) 0.001576256 - 1.913542842
21 C1 Ryd(4d) 0.000023562 - 2.969389786
22 C1 Ryd(3d) 0.001621161 - 2.044605124
23 C1 Ryd(4d) 0.000057354 - 3.036030963
24 C1 Ryd(3d) 0.001498072 - 1.968739699
25 C1 Ryd(4d) 0.000057310 - 3.017905614
26 C1 Ryd(3d) 0.000044212 - 1.608417794
27 C1 Ryd(4d) 0.000045498 - 2.631981452
28 C2 Cor(1S) 1.999274799 - -10.089326194
29 C2 Val(2S) 1.008604726 - -0.238037641
30 C2 Ryd(3S) 0.004470492 - 0.950458957
31 C2 Ryd(4S) 0.000231654 - 1.442433985
32 C2 Ryd(5S) 0.000003234 - 22.566412270
33 C2 Val(2p) 1.167190762 - -0.088285468
34 C2 Ryd(4p) 0.001343104 - 0.741859618
35 C2 Ryd(3p) 0.001035004 - 0.457689831
36 C2 Ryd(5p) 0.000081712 - 2.765221052
37 C2 Val(2p) 0.813850758 - -0.065933689
38 C2 Ryd(4p) 0.001210932 - 0.920557658
39 C2 Ryd(3p) 0.000581779 - 0.374756338
40 C2 Ryd(5p) 0.000227269 - 2.650512794
41 C2 Val(2p) 1.007509907 - -0.083517464
42 C2 Ryd(4p) 0.002267765 - 0.714243341
43 C2 Ryd(3p) 0.000356768 - 0.438153810
44 C2 Ryd(5p) 0.000211526 - 2.751539904
45 C2 Ryd(3d) 0.000929791 - 1.719124868
46 C2 Ryd(4d) 0.000133697 - 2.546532068
47 C2 Ryd(3d) 0.001562211 - 2.008779594
48 C2 Ryd(4d) 0.000100998 - 2.938631831
49 C2 Ryd(3d) 0.001848046 - 2.181523521
50 C2 Ryd(4d) 0.000224858 - 3.163379181
51 C2 Ryd(3d) 0.002282043 - 2.071140077
52 C2 Ryd(4d) 0.000059001 - 3.096307046
53 C2 Ryd(3d) 0.000415007 - 1.827940336
54 C2 Ryd(4d) 0.000185345 - 2.791738523
55 O3 Cor(1S) 1.999746042 - -18.922667096
56 O3 Val(2S) 1.625014112 - -0.853862671
57 O3 Ryd(3S) 0.011607386 - 0.687793055
58 O3 Ryd(4S) 0.000042075 - 2.705404084
59 O3 Ryd(5S) 0.000000419 - 48.693074569
60 O3 Val(2p) 1.918132907 - -0.287351386
61 O3 Ryd(3p) 0.004077392 - 0.692629790
62 O3 Ryd(4p) 0.000454780 - 0.825702408
63 O3 Ryd(5p) 0.000006933 - 4.895537102
64 O3 Val(2p) 1.355313713 - -0.276662920
65 O3 Ryd(4p) 0.002869979 - 1.208624008
66 O3 Ryd(3p) 0.000928149 - 1.141789975
67 O3 Ryd(5p) 0.000012524 - 4.768481889
68 O3 Val(2p) 1.694698203 - -0.303393314
69 O3 Ryd(3p) 0.002050419 - 0.792978102
70 O3 Ryd(4p) 0.000351381 - 0.878895892
71 O3 Ryd(5p) 0.000063444 - 4.913318424
72 O3 Ryd(3d) 0.000211380 - 2.278485023
73 O3 Ryd(4d) 0.000003777 - 6.795913213
74 O3 Ryd(3d) 0.000840263 - 2.277290095
75 O3 Ryd(4d) 0.000010349 - 6.774941819
76 O3 Ryd(3d) 0.001177446 - 2.779289422
77 O3 Ryd(4d) 0.000035576 - 7.453647589
78 O3 Ryd(3d) 0.000681124 - 2.495582571
79 O3 Ryd(4d) 0.000048668 - 7.035491938
80 O3 Ryd(3d) 0.000899617 - 2.318048326
81 O3 Ryd(4d) 0.000017510 - 6.879543916
82 C4 Cor(1S) 1.999274799 - -10.089326194
83 C4 Val(2S) 1.008604726 - -0.238037641
84 C4 Ryd(3S) 0.004470492 - 0.950458957
85 C4 Ryd(4S) 0.000231654 - 1.442433983
86 C4 Ryd(5S) 0.000003234 - 22.566412272
87 C4 Val(2p) 1.167190762 - -0.088285468
88 C4 Ryd(4p) 0.001343104 - 0.741859618
89 C4 Ryd(3p) 0.001035004 - 0.457689831
90 C4 Ryd(5p) 0.000081712 - 2.765221052
91 C4 Val(2p) 0.813850758 - -0.065933689
92 C4 Ryd(4p) 0.001210932 - 0.920557658
93 C4 Ryd(3p) 0.000581779 - 0.374756338
94 C4 Ryd(5p) 0.000227269 - 2.650512794
95 C4 Val(2p) 1.007509907 - -0.083517464
96 C4 Ryd(4p) 0.002267765 - 0.714243341
97 C4 Ryd(3p) 0.000356768 - 0.438153810
98 C4 Ryd(5p) 0.000211526 - 2.751539904
99 C4 Ryd(3d) 0.000929791 - 1.719124868
100 C4 Ryd(4d) 0.000133697 - 2.546532068
101 C4 Ryd(3d) 0.001562211 - 2.008779594
102 C4 Ryd(4d) 0.000100998 - 2.938631831
103 C4 Ryd(3d) 0.001848046 - 2.181523521
104 C4 Ryd(4d) 0.000224858 - 3.163379181
105 C4 Ryd(3d) 0.002282043 - 2.071140077
106 C4 Ryd(4d) 0.000059001 - 3.096307046
107 C4 Ryd(3d) 0.000415007 - 1.827940336
108 C4 Ryd(4d) 0.000185345 - 2.791738523
109 C5 Cor(1S) 1.999364225 - -10.018811459
110 C5 Val(2S) 1.095243913 - -0.254997299
111 C5 Ryd(4S) 0.001078940 - 0.787175559
112 C5 Ryd(3S) 0.000205391 - 0.763028680
113 C5 Ryd(5S) 0.000000471 - 23.253190960
114 C5 Val(2p) 1.211614151 - -0.089505232
115 C5 Ryd(4p) 0.000829840 - 0.556399045
116 C5 Ryd(3p) 0.000056077 - 0.216953136
117 C5 Ryd(5p) 0.000017661 - 3.159930234
118 C5 Val(2p) 1.114055818 - -0.089046376
119 C5 Ryd(4p) 0.001770738 - 0.628779712
120 C5 Ryd(3p) 0.000174274 - 0.260460961
121 C5 Ryd(5p) 0.000072300 - 3.125109678
122 C5 Val(2p) 1.154481718 - -0.087638890
123 C5 Ryd(4p) 0.001323225 - 0.576577357
124 C5 Ryd(3p) 0.000124412 - 0.212333752
125 C5 Ryd(5p) 0.000071763 - 3.161110220
126 C5 Ryd(3d) 0.000082187 - 1.613571300
127 C5 Ryd(4d) 0.000054355 - 2.634987945
128 C5 Ryd(3d) 0.001576256 - 1.913542842
129 C5 Ryd(4d) 0.000023562 - 2.969389786
130 C5 Ryd(3d) 0.001621161 - 2.044605124
131 C5 Ryd(4d) 0.000057354 - 3.036030963
132 C5 Ryd(3d) 0.001498072 - 1.968739699
133 C5 Ryd(4d) 0.000057310 - 3.017905614
134 C5 Ryd(3d) 0.000044212 - 1.608417794
135 C5 Ryd(4d) 0.000045498 - 2.631981453
136 H6 Val(1S) 0.799077464 - 0.029184773
137 H6 Ryd(2S) 0.000569980 - 0.692409379
138 H6 Ryd(3S) 0.000103488 - 2.070170284
139 H6 Ryd(2p) 0.000097614 - 1.944229754
140 H6 Ryd(2p) 0.000256557 - 2.650116780
141 H6 Ryd(2p) 0.000127634 - 2.237564886
142 H7 Val(1S) 0.795943026 - 0.039705051
143 H7 Ryd(2S) 0.001194713 - 0.934989025
144 H7 Ryd(3S) 0.000167463 - 1.839122295
145 H7 Ryd(2p) 0.000204904 - 2.515459487
146 H7 Ryd(2p) 0.000121744 - 2.052628985
147 H7 Ryd(2p) 0.000169142 - 2.284708650
148 H8 Val(1S) 0.795943026 - 0.039705051
149 H8 Ryd(2S) 0.001194713 - 0.934989025
150 H8 Ryd(3S) 0.000167463 - 1.839122295
151 H8 Ryd(2p) 0.000204904 - 2.515459487
152 H8 Ryd(2p) 0.000121744 - 2.052628985
153 H8 Ryd(2p) 0.000169142 - 2.284708650
154 H9 Val(1S) 0.843547591 - 0.011500805
155 H9 Ryd(2S) 0.002070493 - 0.636447147
156 H9 Ryd(3S) 0.000205922 - 2.208115542
157 H9 Ryd(2p) 0.000228622 - 2.528346825
158 H9 Ryd(2p) 0.000110545 - 2.149044376
159 H9 Ryd(2p) 0.000226539 - 2.386618855
160 H10 Val(1S) 0.843547591 - 0.011500805
161 H10 Ryd(2S) 0.002070493 - 0.636447147
162 H10 Ryd(3S) 0.000205922 - 2.208115542
163 H10 Ryd(2p) 0.000228622 - 2.528346825
164 H10 Ryd(2p) 0.000110545 - 2.149044376
165 H10 Ryd(2p) 0.000226539 - 2.386618855
166 H11 Val(1S) 0.843547591 - 0.011500805
167 H11 Ryd(2S) 0.002070493 - 0.636447147
168 H11 Ryd(3S) 0.000205922 - 2.208115542
169 H11 Ryd(2p) 0.000228622 - 2.528346825
170 H11 Ryd(2p) 0.000110545 - 2.149044376
171 H11 Ryd(2p) 0.000226539 - 2.386618855
172 H12 Val(1S) 0.843547591 - 0.011500805
173 H12 Ryd(2S) 0.002070493 - 0.636447147
174 H12 Ryd(3S) 0.000205922 - 2.208115542
175 H12 Ryd(2p) 0.000228622 - 2.528346825
176 H12 Ryd(2p) 0.000110545 - 2.149044376
177 H12 Ryd(2p) 0.000226539 - 2.386618855
178 H13 Val(1S) 0.799077464 - 0.029184773
179 H13 Ryd(2S) 0.000569980 - 0.692409379
180 H13 Ryd(3S) 0.000103488 - 2.070170284
181 H13 Ryd(2p) 0.000097614 - 1.944229754
182 H13 Ryd(2p) 0.000256557 - 2.650116780
183 H13 Ryd(2p) 0.000127634 - 2.237564886
184 H14 Val(1S) 0.795943026 - 0.039705051
185 H14 Ryd(2S) 0.001194713 - 0.934989025
186 H14 Ryd(3S) 0.000167463 - 1.839122295
187 H14 Ryd(2p) 0.000204904 - 2.515459487
188 H14 Ryd(2p) 0.000121744 - 2.052628985
189 H14 Ryd(2p) 0.000169142 - 2.284708650
190 H15 Val(1S) 0.795943026 - 0.039705051
191 H15 Ryd(2S) 0.001194713 - 0.934989025
192 H15 Ryd(3S) 0.000167463 - 1.839122295
193 H15 Ryd(2p) 0.000204904 - 2.515459487
194 H15 Ryd(2p) 0.000121744 - 2.052628985
195 H15 Ryd(2p) 0.000169142 - 2.284708650

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.27%)p2.41(70.62%)d0.00(0.11%) 0.991972911 - -0.110805667
2 BD(1)C2(C1) 2s(30.54%)p2.27(69.39%)d0.00(0.07%) 1.006645507 - -0.116937399
3 BD(1)C1(H13) 1s(23.24%)p3.30(76.66%)d0.00(0.10%) 1.188719486 - -0.130594740
4 BD(1)H13(C1) 13s(99.97%)p0.00(0.03%) 0.799308806 - 0.030517146
5 BD(1)C1(H14) 1s(23.77%)p3.20(76.13%)d0.00(0.09%) 1.200544221 - -0.132417834
6 BD(1)H14(C1) 14s(99.97%)p0.00(0.03%) 0.796159176 - 0.041726279
7 BD(1)C1(H15) 1s(23.77%)p3.20(76.13%)d0.00(0.09%) 1.200544221 - -0.132417834
8 BD(1)H15(C1) 15s(99.97%)p0.00(0.03%) 0.796159176 - 0.041726279
9 BD(1)C2(O3) 2s(21.41%)p3.66(78.34%)d0.01(0.25%) 0.654593843 - -0.054718967
10 BD(1)O3(C2) 3s(28.30%)p2.53(71.63%)d0.00(0.06%) 1.357077825 - -0.433758071
11 BD(1)C2(H11) 2s(24.16%)p3.13(75.73%)d0.00(0.11%) 1.172477896 - -0.138433349
12 BD(1)H11(C2) 11s(99.97%)p0.00(0.03%) 0.843821883 - 0.014944034
13 BD(1)C2(H12) 2s(24.16%)p3.13(75.73%)d0.00(0.11%) 1.172477896 - -0.138433349
14 BD(1)H12(C2) 12s(99.97%)p0.00(0.03%) 0.843821883 - 0.014944034
15 BD(1)O3(C4) 3s(28.30%)p2.53(71.63%)d0.00(0.06%) 1.357077825 - -0.433758071
16 BD(1)C4(O3) 4s(21.41%)p3.66(78.34%)d0.01(0.25%) 0.654593843 - -0.054718967
17 BD(1)C4(C5) 4s(30.54%)p2.27(69.39%)d0.00(0.07%) 1.006645507 - -0.116937399
18 BD(1)C5(C4) 5s(29.27%)p2.41(70.62%)d0.00(0.11%) 0.991972911 - -0.110805667
19 BD(1)C4(H9) 4s(24.16%)p3.13(75.73%)d0.00(0.11%) 1.172477896 - -0.138433349
20 BD(1)H9(C4) 9s(99.97%)p0.00(0.03%) 0.843821883 - 0.014944034
21 BD(1)C4(H10) 4s(24.16%)p3.13(75.73%)d0.00(0.11%) 1.172477896 - -0.138433349
22 BD(1)H10(C4) 10s(99.97%)p0.00(0.03%) 0.843821883 - 0.014944034
23 BD(1)C5(H6) 5s(23.24%)p3.30(76.66%)d0.00(0.10%) 1.188719486 - -0.130594740
24 BD(1)H6(C5) 6s(99.97%)p0.00(0.03%) 0.799308806 - 0.030517146
25 BD(1)C5(H7) 5s(23.77%)p3.20(76.13%)d0.00(0.09%) 1.200544221 - -0.132417834
26 BD(1)H7(C5) 7s(99.97%)p0.00(0.03%) 0.796159176 - 0.041726279
27 BD(1)C5(H8) 5s(23.77%)p3.20(76.13%)d0.00(0.09%) 1.200544221 - -0.132417834
28 BD(1)H8(C5) 8s(99.97%)p0.00(0.03%) 0.796159176 - 0.041726279
29 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999361519 - -10.018643161
30 CR(1)C2 s(100.00%) 1.999271993 - -10.089337513
31 CR(1)O3 s(100.00%) 1.999746023 - -18.922875664
32 CR(1)C4 s(100.00%) 1.999271993 - -10.089337513
33 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999361519 - -10.018643161
34 LP(1)O3 s(43.71%)p1.29(56.26%)d0.00(0.03%) 1.970602876 - -0.558640919
35 LP(2)O3 s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.919666889 - -0.288147675
36 RY*(1)C1 s(6.71%)p13.39(89.83%)d0.52(3.46%) 0.002488812 - 0.785421560
37 RY*(2)C1 s(0.00%)p1.00(82.40%)d0.21(17.60%) 0.000775889 - 0.834196595
38 RY*(3)C1 s(33.82%)p1.75(59.06%)d0.21(7.13%) 0.000464710 - 1.673858577
39 RY*(4)C1 s(52.45%)p0.85(44.44%)d0.06(3.10%) 0.000257460 - 0.762893038
40 RY*(5)C1 s(0.00%)p1.00(18.49%)d4.41(81.51%) 0.000192217 - 1.206425169
41 RY*(6)C1 s(10.24%)p1.07(10.98%)d7.70(78.78%) 0.000129410 - 1.369978854
42 RY*(7)C1 s(0.00%)p1.00(64.97%)d0.54(35.03%) 0.000028060 - 1.070164156
43 RY*(8)C1 s(0.67%)p99.99(97.80%)d2.26(1.52%) 0.000010807 - 0.374876125
44 RY*(9)C1 s(8.46%)p10.76(91.06%)d0.06(0.48%) 0.000009320 - 2.678590003
45 RY*(10)C1 s(3.42%)p0.12(0.40%)d28.14(96.18%) 0.000011359 - 2.282712475
46 RY*(11)C1 s(4.62%)p2.00(9.25%)d18.63(86.13%) 0.000017770 - 1.395454839
47 RY*(12)C1 s(31.19%)p1.76(54.89%)d0.45(13.92%) 0.000002200 - 1.718567118
48 RY*(13)C1 s(0.00%)p1.00(12.37%)d7.08(87.63%) 0.000003586 - 1.527813647
49 RY*(14)C1 s(0.00%)p1.00(2.24%)d43.68(97.76%) 0.000000749 - 2.723868023
50 RY*(15)C1 s(42.88%)p1.08(46.10%)d0.26(11.01%) 0.000000515 - 1.712671194
51 RY*(16)C1 s(0.00%)p1.00(26.53%)d2.77(73.47%) 0.000000471 - 2.561513691
52 RY*(17)C1 s(97.93%)p0.00(0.16%)d0.02(1.92%) 0.000000037 - 22.898293386
53 RY*(18)C1 s(1.54%)p0.77(1.19%)d63.30(97.27%) 0.000001981 - 3.029335939
54 RY*(19)C1 s(0.00%)p1.00(93.13%)d0.07(6.87%) 0.000000377 - 3.138845474
55 RY*(20)C1 s(0.14%)p15.76(2.22%)d99.99(97.64%) 0.000002067 - 2.926384893
56 RY*(21)C1 s(3.30%)p27.66(91.33%)d1.63(5.37%) 0.000004445 - 0.300005227
57 RY*(22)C1 s(2.57%)p0.63(1.62%)d37.28(95.81%) 0.000000284 - 3.153231813
58 RY*(1)C2 s(50.07%)p0.45(22.56%)d0.55(27.37%) 0.003201755 - 1.199102556
59 RY*(2)C2 s(0.00%)p1.00(43.02%)d1.32(56.98%) 0.001997584 - 1.329346250
60 RY*(3)C2 s(4.55%)p17.89(81.37%)d3.10(14.08%) 0.001543404 - 1.327965550
61 RY*(4)C2 s(0.00%)p1.00(86.97%)d0.15(13.03%) 0.001352090 - 0.944272787
62 RY*(5)C2 s(1.79%)p19.99(35.72%)d34.98(62.50%) 0.001121768 - 1.418845649
63 RY*(6)C2 s(18.73%)p4.25(79.68%)d0.08(1.59%) 0.000673664 - 1.675523727
64 RY*(7)C2 s(0.00%)p1.00(35.14%)d1.85(64.86%) 0.000323679 - 0.702183002
65 RY*(8)C2 s(14.96%)p4.36(65.25%)d1.32(19.79%) 0.000249786 - 0.967936832
66 RY*(9)C2 s(37.46%)p1.28(47.83%)d0.39(14.71%) 0.000170602 - 0.827232836
67 RY*(10)C2 s(4.71%)p3.95(18.60%)d16.30(76.69%) 0.000045174 - 1.332715439
68 RY*(11)C2 s(23.26%)p3.22(74.82%)d0.08(1.92%) 0.000011446 - 2.506975926
69 RY*(12)C2 s(13.60%)p1.39(18.95%)d4.96(67.46%) 0.000010388 - 1.721737518
70 RY*(13)C2 s(4.35%)p21.74(94.67%)d0.22(0.98%) 0.000001489 - 1.671194364
71 RY*(14)C2 s(0.00%)p1.00(11.36%)d7.81(88.64%) 0.000005822 - 2.981545982
72 RY*(15)C2 s(0.00%)p1.00(20.21%)d3.95(79.79%) 0.000002833 - 1.755701020
73 RY*(16)C2 s(0.00%)p1.00(5.11%)d18.56(94.89%) 0.000001549 - 2.601335307
74 RY*(17)C2 s(0.00%)p1.00(98.31%)d0.02(1.69%) 0.000000104 - 2.861181958
75 RY*(18)C2 s(2.68%)p2.12(5.67%)d34.25(91.65%) 0.000001620 - 3.262570174
76 RY*(19)C2 s(96.85%)p0.03(3.10%)d0.00(0.05%) 0.000000041 - 22.512283897
77 RY*(20)C2 s(0.19%)p20.55(3.86%)d99.99(95.95%) 0.000005370 - 3.054842692
78 RY*(21)C2 s(20.56%)p1.69(34.74%)d2.17(44.70%) 0.000002699 - 1.621940046
79 RY*(22)C2 s(5.97%)p2.32(13.88%)d13.42(80.15%) 0.000003189 - 2.815263212
80 RY*(1)O3 s(73.01%)p0.34(24.83%)d0.03(2.15%) 0.007787414 - 0.618423945
81 RY*(2)O3 s(0.00%)p1.00(97.79%)d0.02(2.21%) 0.003829244 - 0.879793419
82 RY*(3)O3 s(0.00%)p1.00(94.86%)d0.05(5.14%) 0.002050000 - 1.052154477
83 RY*(4)O3 s(23.06%)p2.40(55.41%)d0.93(21.53%) 0.000635204 - 1.220481410
84 RY*(5)O3 s(0.00%)p1.00(96.67%)d0.03(3.33%) 0.000380342 - 1.450091452
85 RY*(6)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000214261 - 2.577854321
86 RY*(7)O3 s(2.79%)p22.40(62.48%)d12.45(34.73%) 0.000073971 - 1.650013825
87 RY*(8)O3 s(0.00%)p1.00(9.73%)d9.28(90.27%) 0.000081607 - 2.665816043
88 RY*(9)O3 s(0.00%)p1.00(96.72%)d0.03(3.28%) 0.000026490 - 0.675590018
89 RY*(10)O3 s(11.57%)p4.19(48.48%)d3.45(39.95%) 0.000036057 - 1.959118490
90 RY*(11)O3 s(87.51%)p0.02(2.02%)d0.12(10.47%) 0.000001283 - 3.061903532
91 RY*(12)O3 s(0.48%)p99.99(96.55%)d6.22(2.97%) 0.000001496 - 4.787410364
92 RY*(13)O3 s(99.86%)p0.00(0.07%)d0.00(0.07%) 0.000000022 - 48.592892396
93 RY*(14)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000897 - 6.496543915
94 RY*(15)O3 s(0.00%)p1.00(5.01%)d18.96(94.99%) 0.000000000 - 2.202282955
95 RY*(16)O3 s(0.00%)p1.00(0.52%)d99.99(99.48%) 0.000000000 - 6.762694331
96 RY*(17)O3 s(0.00%)p1.00(98.68%)d0.01(1.32%) 0.000002490 - 4.725729494
97 RY*(18)O3 s(0.00%)p1.00(0.14%)d99.99(99.86%) 0.000000603 - 7.453242182
98 RY*(19)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 4.946536780
99 RY*(20)O3 s(0.81%)p1.68(1.36%)d99.99(97.83%) 0.000000098 - 6.942708836
100 RY*(21)O3 s(0.50%)p2.05(1.03%)d99.99(98.47%) 0.000001696 - 2.306906771
101 RY*(22)O3 s(0.10%)p85.63(8.15%)d99.99(91.75%) 0.000000953 - 6.257517266
102 RY*(1)C4 s(50.07%)p0.45(22.56%)d0.55(27.37%) 0.003201755 - 1.199102556
103 RY*(2)C4 s(0.00%)p1.00(43.02%)d1.32(56.98%) 0.001997584 - 1.329346250
104 RY*(3)C4 s(4.55%)p17.89(81.37%)d3.10(14.08%) 0.001543404 - 1.327965550
105 RY*(4)C4 s(0.00%)p1.00(86.97%)d0.15(13.03%) 0.001352090 - 0.944272787
106 RY*(5)C4 s(1.79%)p19.99(35.72%)d34.98(62.50%) 0.001121768 - 1.418845649
107 RY*(6)C4 s(18.73%)p4.25(79.68%)d0.08(1.59%) 0.000673664 - 1.675523726
108 RY*(7)C4 s(0.00%)p1.00(35.14%)d1.85(64.86%) 0.000323679 - 0.702183002
109 RY*(8)C4 s(14.96%)p4.36(65.25%)d1.32(19.79%) 0.000249786 - 0.967936830
110 RY*(9)C4 s(37.46%)p1.28(47.83%)d0.39(14.71%) 0.000170602 - 0.827232838
111 RY*(10)C4 s(4.71%)p3.95(18.60%)d16.30(76.69%) 0.000045174 - 1.332715436
112 RY*(11)C4 s(23.26%)p3.22(74.82%)d0.08(1.92%) 0.000011446 - 2.506975920
113 RY*(12)C4 s(13.60%)p1.39(18.95%)d4.96(67.46%) 0.000010388 - 1.721737523
114 RY*(13)C4 s(4.35%)p21.74(94.67%)d0.22(0.98%) 0.000001489 - 1.671194361
115 RY*(14)C4 s(0.00%)p1.00(11.36%)d7.81(88.64%) 0.000005822 - 2.981545982
116 RY*(15)C4 s(0.00%)p1.00(20.21%)d3.95(79.79%) 0.000002833 - 1.755701020
117 RY*(16)C4 s(0.00%)p1.00(5.11%)d18.56(94.89%) 0.000001549 - 2.601335308
118 RY*(17)C4 s(0.00%)p1.00(98.31%)d0.02(1.69%) 0.000000104 - 2.861181958
119 RY*(18)C4 s(2.68%)p2.12(5.67%)d34.25(91.65%) 0.000001620 - 3.262570174
120 RY*(19)C4 s(96.85%)p0.03(3.10%)d0.00(0.05%) 0.000000041 - 22.512283896
121 RY*(20)C4 s(0.19%)p20.55(3.86%)d99.99(95.95%) 0.000005370 - 3.054842697
122 RY*(21)C4 s(20.56%)p1.69(34.74%)d2.17(44.70%) 0.000002699 - 1.621940046
123 RY*(22)C4 s(5.97%)p2.32(13.88%)d13.42(80.15%) 0.000003189 - 2.815263217
124 RY*(1)C5 s(6.71%)p13.39(89.83%)d0.52(3.46%) 0.002488812 - 0.785421560
125 RY*(2)C5 s(0.00%)p1.00(82.40%)d0.21(17.60%) 0.000775889 - 0.834196595
126 RY*(3)C5 s(33.82%)p1.75(59.06%)d0.21(7.13%) 0.000464710 - 1.673858576
127 RY*(4)C5 s(52.45%)p0.85(44.44%)d0.06(3.10%) 0.000257460 - 0.762893038
128 RY*(5)C5 s(0.00%)p1.00(18.49%)d4.41(81.51%) 0.000192217 - 1.206425169
129 RY*(6)C5 s(10.24%)p1.07(10.98%)d7.70(78.78%) 0.000129410 - 1.369978855
130 RY*(7)C5 s(0.00%)p1.00(64.97%)d0.54(35.03%) 0.000028060 - 1.070164156
131 RY*(8)C5 s(0.67%)p99.99(97.80%)d2.26(1.52%) 0.000010807 - 0.374876114
132 RY*(9)C5 s(8.46%)p10.76(91.06%)d0.06(0.48%) 0.000009320 - 2.678590001
133 RY*(10)C5 s(3.42%)p0.12(0.40%)d28.14(96.18%) 0.000011359 - 2.282712487
134 RY*(11)C5 s(4.62%)p2.00(9.25%)d18.63(86.13%) 0.000017770 - 1.395454847
135 RY*(12)C5 s(31.19%)p1.76(54.89%)d0.45(13.92%) 0.000002200 - 1.718567119
136 RY*(13)C5 s(0.00%)p1.00(12.37%)d7.08(87.63%) 0.000003586 - 1.527813647
137 RY*(14)C5 s(0.00%)p1.00(2.24%)d43.68(97.76%) 0.000000749 - 2.723868023
138 RY*(15)C5 s(42.88%)p1.08(46.10%)d0.26(11.01%) 0.000000515 - 1.712671190
139 RY*(16)C5 s(0.00%)p1.00(26.53%)d2.77(73.47%) 0.000000471 - 2.561513691
140 RY*(17)C5 s(97.93%)p0.00(0.16%)d0.02(1.92%) 0.000000037 - 22.898293381
141 RY*(18)C5 s(1.54%)p0.77(1.19%)d63.30(97.27%) 0.000001981 - 3.029335944
142 RY*(19)C5 s(0.00%)p1.00(93.13%)d0.07(6.87%) 0.000000377 - 3.138845474
143 RY*(20)C5 s(0.14%)p15.76(2.22%)d99.99(97.64%) 0.000002067 - 2.926384892
144 RY*(21)C5 s(3.30%)p27.66(91.33%)d1.63(5.37%) 0.000004445 - 0.300005221
145 RY*(22)C5 s(2.57%)p0.63(1.62%)d37.28(95.81%) 0.000000284 - 3.153231817
146 RY*(1)H6 s(93.18%)p0.07(6.82%) 0.000609032 - 0.876912682
147 RY*(2)H6 s(51.37%)p0.95(48.63%) 0.000148793 - 1.945050569
148 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000097614 - 1.944229754
149 RY*(4)H6 s(48.35%)p1.07(51.65%) 0.000059930 - 2.089023577
150 RY*(5)H6 s(7.14%)p13.01(92.86%) 0.000008562 - 2.737942127
151 RY*(1)H7 s(98.53%)p0.01(1.47%) 0.001213800 - 0.964180001
152 RY*(2)H7 s(76.62%)p0.31(23.38%) 0.000197217 - 1.908867688
153 RY*(3)H7 s(0.62%)p99.99(99.38%) 0.000114173 - 2.033936829
154 RY*(4)H7 s(19.94%)p4.02(80.06%) 0.000075343 - 2.072013630
155 RY*(5)H7 s(4.32%)p22.15(95.68%) 0.000041281 - 2.645889067
156 RY*(1)H8 s(98.53%)p0.01(1.47%) 0.001213800 - 0.964180001
157 RY*(2)H8 s(76.62%)p0.31(23.38%) 0.000197217 - 1.908867688
158 RY*(3)H8 s(0.62%)p99.99(99.38%) 0.000114173 - 2.033936829
159 RY*(4)H8 s(19.94%)p4.02(80.06%) 0.000075343 - 2.072013630
160 RY*(5)H8 s(4.32%)p22.15(95.68%) 0.000041281 - 2.645889067
161 RY*(1)H9 s(98.83%)p0.01(1.17%) 0.002124493 - 0.648825190
162 RY*(2)H9 s(70.53%)p0.42(29.47%) 0.000260188 - 2.122474494
163 RY*(3)H9 s(19.69%)p4.08(80.31%) 0.000094045 - 2.174524479
164 RY*(4)H9 s(6.64%)p14.07(93.36%) 0.000052936 - 2.582581253
165 RY*(5)H9 s(4.35%)p22.01(95.65%) 0.000036167 - 2.376724098
166 RY*(1)H10 s(98.83%)p0.01(1.17%) 0.002124493 - 0.648825190
167 RY*(2)H10 s(70.53%)p0.42(29.47%) 0.000260188 - 2.122474494
168 RY*(3)H10 s(19.69%)p4.08(80.31%) 0.000094045 - 2.174524479
169 RY*(4)H10 s(6.64%)p14.07(93.36%) 0.000052936 - 2.582581254
170 RY*(5)H10 s(4.35%)p22.01(95.65%) 0.000036167 - 2.376724097
171 RY*(1)H11 s(98.83%)p0.01(1.17%) 0.002124493 - 0.648825190
172 RY*(2)H11 s(70.53%)p0.42(29.47%) 0.000260188 - 2.122474494
173 RY*(3)H11 s(19.69%)p4.08(80.31%) 0.000094045 - 2.174524479
174 RY*(4)H11 s(6.64%)p14.07(93.36%) 0.000052936 - 2.582581255
175 RY*(5)H11 s(4.35%)p22.01(95.65%) 0.000036167 - 2.376724096
176 RY*(1)H12 s(98.83%)p0.01(1.17%) 0.002124493 - 0.648825190
177 RY*(2)H12 s(70.53%)p0.42(29.47%) 0.000260188 - 2.122474495
178 RY*(3)H12 s(19.69%)p4.08(80.31%) 0.000094045 - 2.174524479
179 RY*(4)H12 s(6.64%)p14.07(93.36%) 0.000052936 - 2.582581254
180 RY*(5)H12 s(4.35%)p22.01(95.65%) 0.000036167 - 2.376724097
181 RY*(1)H13 s(93.18%)p0.07(6.82%) 0.000609032 - 0.876912682
182 RY*(2)H13 s(51.37%)p0.95(48.63%) 0.000148793 - 1.945050569
183 RY*(3)H13 s(0.00%)p1.00(100.00%) 0.000097614 - 1.944229754
184 RY*(4)H13 s(48.35%)p1.07(51.65%) 0.000059930 - 2.089023577
185 RY*(5)H13 s(7.14%)p13.01(92.86%) 0.000008562 - 2.737942127
186 RY*(1)H14 s(98.53%)p0.01(1.47%) 0.001213800 - 0.964180001
187 RY*(2)H14 s(76.62%)p0.31(23.38%) 0.000197217 - 1.908867688
188 RY*(3)H14 s(0.62%)p99.99(99.38%) 0.000114173 - 2.033936829
189 RY*(4)H14 s(19.94%)p4.02(80.06%) 0.000075343 - 2.072013630
190 RY*(5)H14 s(4.32%)p22.15(95.68%) 0.000041281 - 2.645889067
191 RY*(1)H15 s(98.53%)p0.01(1.47%) 0.001213800 - 0.964180001
192 RY*(2)H15 s(76.62%)p0.31(23.38%) 0.000197217 - 1.908867688
193 RY*(3)H15 s(0.62%)p99.99(99.38%) 0.000114173 - 2.033936829
194 RY*(4)H15 s(19.94%)p4.02(80.06%) 0.000075343 - 2.072013630
195 RY*(5)H15 s(4.32%)p22.15(95.68%) 0.000041281 - 2.645889066

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 691, 692 1.990456937 - -0.621200638
2 BD(1)C1-H13 693, 694 1.983969438 - -0.497752428
3 BD(1)C1-H14 695, 696 1.987943373 - -0.494731859
4 BD(1)C1-H15 697, 698 1.987943373 - -0.494731859
5 BD(1)C2-O3 699, 700 1.989610014 - -0.797259113
6 BD(1)C2-H11 701, 702 1.985941694 - -0.503662377
7 BD(1)C2-H12 703, 704 1.985941694 - -0.503662377
8 BD(1)O3-C4 705, 706 1.989610013 - -0.797259113
9 BD(1)C4-C5 707, 708 1.990456937 - -0.621200638
10 BD(1)C4-H9 709, 710 1.985941694 - -0.503662377
11 BD(1)C4-H10 711, 712 1.985941694 - -0.503662377
12 BD(1)C5-H6 713, 714 1.983969438 - -0.497752428
13 BD(1)C5-H7 715, 716 1.987943373 - -0.494731859
14 BD(1)C5-H8 717, 718 1.987943373 - -0.494731859
15 CR(1)C1 719 1.999361519 - -10.018643161
16 CR(1)C2 720 1.999271993 - -10.089337513
17 CR(1)O3 721 1.999746023 - -18.922875664
18 CR(1)C4 722 1.999271993 - -10.089337513
19 CR(1)C5 723 1.999361519 - -10.018643161
20 LP(1)O3 724 1.970602876 - -0.558640919
21 LP(2)O3 725 1.919666889 - -0.288147675
22 RY*(1)C1 726 0.002488812 - 0.785421560
23 RY*(2)C1 727 0.000775889 - 0.834196595
24 RY*(3)C1 728 0.000464710 - 1.673858577
25 RY*(4)C1 729 0.000257460 - 0.762893038
26 RY*(5)C1 730 0.000192217 - 1.206425169
27 RY*(6)C1 731 0.000129410 - 1.369978854
28 RY*(7)C1 732 0.000028060 - 1.070164156
29 RY*(8)C1 733 0.000010807 - 0.374876125
30 RY*(9)C1 734 0.000009320 - 2.678590003
31 RY*(10)C1 735 0.000011359 - 2.282712475
32 RY*(11)C1 736 0.000017770 - 1.395454839
33 RY*(12)C1 737 0.000002200 - 1.718567118
34 RY*(13)C1 738 0.000003586 - 1.527813647
35 RY*(14)C1 739 0.000000749 - 2.723868023
36 RY*(15)C1 740 0.000000515 - 1.712671194
37 RY*(16)C1 741 0.000000471 - 2.561513691
38 RY*(17)C1 742 0.000000037 - 22.898293386
39 RY*(18)C1 743 0.000001981 - 3.029335939
40 RY*(19)C1 744 0.000000377 - 3.138845474
41 RY*(20)C1 745 0.000002067 - 2.926384893
42 RY*(21)C1 746 0.000004445 - 0.300005227
43 RY*(22)C1 747 0.000000284 - 3.153231813
44 RY*(1)C2 748 0.003201755 - 1.199102556
45 RY*(2)C2 749 0.001997584 - 1.329346250
46 RY*(3)C2 750 0.001543404 - 1.327965550
47 RY*(4)C2 751 0.001352090 - 0.944272787
48 RY*(5)C2 752 0.001121768 - 1.418845649
49 RY*(6)C2 753 0.000673664 - 1.675523727
50 RY*(7)C2 754 0.000323679 - 0.702183002
51 RY*(8)C2 755 0.000249786 - 0.967936832
52 RY*(9)C2 756 0.000170602 - 0.827232836
53 RY*(10)C2 757 0.000045174 - 1.332715439
54 RY*(11)C2 758 0.000011446 - 2.506975926
55 RY*(12)C2 759 0.000010388 - 1.721737518
56 RY*(13)C2 760 0.000001489 - 1.671194364
57 RY*(14)C2 761 0.000005822 - 2.981545982
58 RY*(15)C2 762 0.000002833 - 1.755701020
59 RY*(16)C2 763 0.000001549 - 2.601335307
60 RY*(17)C2 764 0.000000104 - 2.861181958
61 RY*(18)C2 765 0.000001620 - 3.262570174
62 RY*(19)C2 766 0.000000041 - 22.512283897
63 RY*(20)C2 767 0.000005370 - 3.054842692
64 RY*(21)C2 768 0.000002699 - 1.621940046
65 RY*(22)C2 769 0.000003189 - 2.815263212
66 RY*(1)O3 770 0.007787414 - 0.618423945
67 RY*(2)O3 771 0.003829244 - 0.879793419
68 RY*(3)O3 772 0.002050000 - 1.052154477
69 RY*(4)O3 773 0.000635204 - 1.220481410
70 RY*(5)O3 774 0.000380342 - 1.450091452
71 RY*(6)O3 775 0.000214261 - 2.577854321
72 RY*(7)O3 776 0.000073971 - 1.650013825
73 RY*(8)O3 777 0.000081607 - 2.665816043
74 RY*(9)O3 778 0.000026490 - 0.675590018
75 RY*(10)O3 779 0.000036057 - 1.959118490
76 RY*(11)O3 780 0.000001283 - 3.061903532
77 RY*(12)O3 781 0.000001496 - 4.787410364
78 RY*(13)O3 782 0.000000022 - 48.592892396
79 RY*(14)O3 783 0.000000897 - 6.496543915
80 RY*(15)O3 784 0.000000000 - 2.202282955
81 RY*(16)O3 785 0.000000000 - 6.762694331
82 RY*(17)O3 786 0.000002490 - 4.725729494
83 RY*(18)O3 787 0.000000603 - 7.453242182
84 RY*(19)O3 788 -0.000000000 - 4.946536780
85 RY*(20)O3 789 0.000000098 - 6.942708836
86 RY*(21)O3 790 0.000001696 - 2.306906771
87 RY*(22)O3 791 0.000000953 - 6.257517266
88 RY*(1)C4 792 0.003201755 - 1.199102556
89 RY*(2)C4 793 0.001997584 - 1.329346250
90 RY*(3)C4 794 0.001543404 - 1.327965550
91 RY*(4)C4 795 0.001352090 - 0.944272787
92 RY*(5)C4 796 0.001121768 - 1.418845649
93 RY*(6)C4 797 0.000673664 - 1.675523726
94 RY*(7)C4 798 0.000323679 - 0.702183002
95 RY*(8)C4 799 0.000249786 - 0.967936830
96 RY*(9)C4 800 0.000170602 - 0.827232838
97 RY*(10)C4 801 0.000045174 - 1.332715436
98 RY*(11)C4 802 0.000011446 - 2.506975920
99 RY*(12)C4 803 0.000010388 - 1.721737523
100 RY*(13)C4 804 0.000001489 - 1.671194361
101 RY*(14)C4 805 0.000005822 - 2.981545982
102 RY*(15)C4 806 0.000002833 - 1.755701020
103 RY*(16)C4 807 0.000001549 - 2.601335308
104 RY*(17)C4 808 0.000000104 - 2.861181958
105 RY*(18)C4 809 0.000001620 - 3.262570174
106 RY*(19)C4 810 0.000000041 - 22.512283896
107 RY*(20)C4 811 0.000005370 - 3.054842697
108 RY*(21)C4 812 0.000002699 - 1.621940046
109 RY*(22)C4 813 0.000003189 - 2.815263217
110 RY*(1)C5 814 0.002488812 - 0.785421560
111 RY*(2)C5 815 0.000775889 - 0.834196595
112 RY*(3)C5 816 0.000464710 - 1.673858576
113 RY*(4)C5 817 0.000257460 - 0.762893038
114 RY*(5)C5 818 0.000192217 - 1.206425169
115 RY*(6)C5 819 0.000129410 - 1.369978855
116 RY*(7)C5 820 0.000028060 - 1.070164156
117 RY*(8)C5 821 0.000010807 - 0.374876114
118 RY*(9)C5 822 0.000009320 - 2.678590001
119 RY*(10)C5 823 0.000011359 - 2.282712487
120 RY*(11)C5 824 0.000017770 - 1.395454847
121 RY*(12)C5 825 0.000002200 - 1.718567119
122 RY*(13)C5 826 0.000003586 - 1.527813647
123 RY*(14)C5 827 0.000000749 - 2.723868023
124 RY*(15)C5 828 0.000000515 - 1.712671190
125 RY*(16)C5 829 0.000000471 - 2.561513691
126 RY*(17)C5 830 0.000000037 - 22.898293381
127 RY*(18)C5 831 0.000001981 - 3.029335944
128 RY*(19)C5 832 0.000000377 - 3.138845474
129 RY*(20)C5 833 0.000002067 - 2.926384892
130 RY*(21)C5 834 0.000004445 - 0.300005221
131 RY*(22)C5 835 0.000000284 - 3.153231817
132 RY*(1)H6 836 0.000609032 - 0.876912682
133 RY*(2)H6 837 0.000148793 - 1.945050569
134 RY*(3)H6 838 0.000097614 - 1.944229754
135 RY*(4)H6 839 0.000059930 - 2.089023577
136 RY*(5)H6 840 0.000008562 - 2.737942127
137 RY*(1)H7 841 0.001213800 - 0.964180001
138 RY*(2)H7 842 0.000197217 - 1.908867688
139 RY*(3)H7 843 0.000114173 - 2.033936829
140 RY*(4)H7 844 0.000075343 - 2.072013630
141 RY*(5)H7 845 0.000041281 - 2.645889067
142 RY*(1)H8 846 0.001213800 - 0.964180001
143 RY*(2)H8 847 0.000197217 - 1.908867688
144 RY*(3)H8 848 0.000114173 - 2.033936829
145 RY*(4)H8 849 0.000075343 - 2.072013630
146 RY*(5)H8 850 0.000041281 - 2.645889067
147 RY*(1)H9 851 0.002124493 - 0.648825190
148 RY*(2)H9 852 0.000260188 - 2.122474494
149 RY*(3)H9 853 0.000094045 - 2.174524479
150 RY*(4)H9 854 0.000052936 - 2.582581253
151 RY*(5)H9 855 0.000036167 - 2.376724098
152 RY*(1)H10 856 0.002124493 - 0.648825190
153 RY*(2)H10 857 0.000260188 - 2.122474494
154 RY*(3)H10 858 0.000094045 - 2.174524479
155 RY*(4)H10 859 0.000052936 - 2.582581254
156 RY*(5)H10 860 0.000036167 - 2.376724097
157 RY*(1)H11 861 0.002124493 - 0.648825190
158 RY*(2)H11 862 0.000260188 - 2.122474494
159 RY*(3)H11 863 0.000094045 - 2.174524479
160 RY*(4)H11 864 0.000052936 - 2.582581255
161 RY*(5)H11 865 0.000036167 - 2.376724096
162 RY*(1)H12 866 0.002124493 - 0.648825190
163 RY*(2)H12 867 0.000260188 - 2.122474495
164 RY*(3)H12 868 0.000094045 - 2.174524479
165 RY*(4)H12 869 0.000052936 - 2.582581254
166 RY*(5)H12 870 0.000036167 - 2.376724097
167 RY*(1)H13 871 0.000609032 - 0.876912682
168 RY*(2)H13 872 0.000148793 - 1.945050569
169 RY*(3)H13 873 0.000097614 - 1.944229754
170 RY*(4)H13 874 0.000059930 - 2.089023577
171 RY*(5)H13 875 0.000008562 - 2.737942127
172 RY*(1)H14 876 0.001213800 - 0.964180001
173 RY*(2)H14 877 0.000197217 - 1.908867688
174 RY*(3)H14 878 0.000114173 - 2.033936829
175 RY*(4)H14 879 0.000075343 - 2.072013630
176 RY*(5)H14 880 0.000041281 - 2.645889067
177 RY*(1)H15 881 0.001213800 - 0.964180001
178 RY*(2)H15 882 0.000197217 - 1.908867688
179 RY*(3)H15 883 0.000114173 - 2.033936829
180 RY*(4)H15 884 0.000075343 - 2.072013630
181 RY*(5)H15 885 0.000041281 - 2.645889066
182 BD*(1)C1-C2 0.008161480 - 0.393457573
183 BD*(1)C1-H13 0.004058854 - 0.397674834
184 BD*(1)C1-H14 0.008760024 - 0.404040304
185 BD*(1)C1-H15 0.008760024 - 0.404040304
186 BD*(1)C2-O3 0.022061654 - 0.308782075
187 BD*(1)C2-H11 0.030358085 - 0.380173062
188 BD*(1)C2-H12 0.030358085 - 0.380173062
189 BD*(1)O3-C4 0.022061654 - 0.308782075
190 BD*(1)C4-C5 0.008161480 - 0.393457573
191 BD*(1)C4-H9 0.030358085 - 0.380173062
192 BD*(1)C4-H10 0.030358085 - 0.380173062
193 BD*(1)C5-H6 0.004058854 - 0.397674834
194 BD*(1)C5-H7 0.008760024 - 0.404040304
195 BD*(1)C5-H8 0.008760024 - 0.404040304

Quote

A leading authority is anyone who has guessed right more than once. -- Frank A. Clark