WebMO Job Summary

122498: C4H8O2 ethyl 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) Geom=Connectivity
Method B3LYP
Stoichiometry C4H8O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -307.811493594 Hartree
Dipole Moment 2.0979 Debye
Server class (123282)
CPU time 50.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.4573667 0.28210738710
b 2.0782276 0.06932221090
c 1.7217813 0.05743244215

Partial Charges

Atom Symbol Charge
1 C -0.506259  
2 C 0.636837  
3 O -0.396692  
4 C 0.124233  
5 C -0.461632  
6 H 0.126477  
7 H 0.123687  
8 H 0.123687  
9 H 0.128100  
10 H 0.128100  
11 O -0.454331  
12 H 0.147033  
13 H 0.140381  
14 H 0.140381  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.1692
2 - 2 - -19.11205
3 - 2 - -10.30299
4 - 2 - -10.23094
5 - 2 - -10.18169
6 - 2 - -10.17251
7 - 2 - -1.10914
8 - 2 - -1.02301
9 - 2 - -0.79252
10 - 2 - -0.74449
11 - 2 - -0.64557
12 - 2 - -0.5748
13 - 2 - -0.50269
14 - 2 - -0.49878
15 - 2 - -0.47599
16 - 2 - -0.45237
17 - 2 - -0.42254
18 - 2 - -0.40879
19 - 2 - -0.39769
20 - 2 - -0.39358
21 - 2 - -0.3628
22 - 2 - -0.35984
23 - 2 - -0.31069
24 - 2 - -0.28189
25 - 0 - 0.00093
26 - 0 - 0.00117
27 - 0 - 0.01519
28 - 0 - 0.03115
29 - 0 - 0.03598
30 - 0 - 0.04537
31 - 0 - 0.05369
32 - 0 - 0.06108
33 - 0 - 0.07201
34 - 0 - 0.08049
35 - 0 - 0.08847
36 - 0 - 0.09174
37 - 0 - 0.11186
38 - 0 - 0.11638
39 - 0 - 0.11923
40 - 0 - 0.13894
41 - 0 - 0.14375
42 - 0 - 0.16059
43 - 0 - 0.16215
44 - 0 - 0.18489
45 - 0 - 0.18673
46 - 0 - 0.19773
47 - 0 - 0.2004
48 - 0 - 0.21305
49 - 0 - 0.22417
50 - 0 - 0.23648
51 - 0 - 0.24105
52 - 0 - 0.24722
53 - 0 - 0.26475
54 - 0 - 0.26866
55 - 0 - 0.28716
56 - 0 - 0.29268
57 - 0 - 0.32205
58 - 0 - 0.33237
59 - 0 - 0.34354
60 - 0 - 0.35503
61 - 0 - 0.38804
62 - 0 - 0.39126
63 - 0 - 0.4119
64 - 0 - 0.44339
65 - 0 - 0.45822
66 - 0 - 0.4643
67 - 0 - 0.47801
68 - 0 - 0.48043
69 - 0 - 0.53191
70 - 0 - 0.53775
71 - 0 - 0.54542
72 - 0 - 0.56197
73 - 0 - 0.57561
74 - 0 - 0.58815
75 - 0 - 0.59784
76 - 0 - 0.60003
77 - 0 - 0.62363
78 - 0 - 0.64588
79 - 0 - 0.65437
80 - 0 - 0.67059
81 - 0 - 0.69775
82 - 0 - 0.71454
83 - 0 - 0.7298
84 - 0 - 0.76519
85 - 0 - 0.78527
86 - 0 - 0.79488
87 - 0 - 0.81372
88 - 0 - 0.8513
89 - 0 - 0.87577
90 - 0 - 0.89852
91 - 0 - 0.91403
92 - 0 - 0.97067
93 - 0 - 0.98392
94 - 0 - 0.98501
95 - 0 - 1.0442
96 - 0 - 1.07516
97 - 0 - 1.08267
98 - 0 - 1.1014
99 - 0 - 1.13397
100 - 0 - 1.1397
101 - 0 - 1.16697
102 - 0 - 1.17945
103 - 0 - 1.18316
104 - 0 - 1.20407
105 - 0 - 1.21479
106 - 0 - 1.25401
107 - 0 - 1.26028
108 - 0 - 1.31851
109 - 0 - 1.33632
110 - 0 - 1.43318
111 - 0 - 1.43862
112 - 0 - 1.44965
113 - 0 - 1.45701
114 - 0 - 1.51166
115 - 0 - 1.54838
116 - 0 - 1.56761
117 - 0 - 1.6224
118 - 0 - 1.67799
119 - 0 - 1.68644
120 - 0 - 1.71901
121 - 0 - 1.74006
122 - 0 - 1.76353
123 - 0 - 1.78078
124 - 0 - 1.84452
125 - 0 - 1.87379
126 - 0 - 1.96263
127 - 0 - 1.96887
128 - 0 - 1.99869
129 - 0 - 2.04895
130 - 0 - 2.09523
131 - 0 - 2.1325
132 - 0 - 2.15807
133 - 0 - 2.20908
134 - 0 - 2.21046
135 - 0 - 2.22877
136 - 0 - 2.23026
137 - 0 - 2.28408
138 - 0 - 2.29269
139 - 0 - 2.34164
140 - 0 - 2.34486
141 - 0 - 2.36398
142 - 0 - 2.39426
143 - 0 - 2.45729
144 - 0 - 2.47132
145 - 0 - 2.48415
146 - 0 - 2.537
147 - 0 - 2.56372
148 - 0 - 2.6206
149 - 0 - 2.64391
150 - 0 - 2.67265
151 - 0 - 2.67803
152 - 0 - 2.71668
153 - 0 - 2.73953
154 - 0 - 2.80062
155 - 0 - 2.83148
156 - 0 - 2.85936
157 - 0 - 2.88738
158 - 0 - 3.11172
159 - 0 - 3.13257
160 - 0 - 3.17167
161 - 0 - 3.23634
162 - 0 - 3.23914
163 - 0 - 3.24394
164 - 0 - 3.30189
165 - 0 - 3.31755
166 - 0 - 3.32427
167 - 0 - 3.34204
168 - 0 - 3.38733
169 - 0 - 3.41481
170 - 0 - 3.42426
171 - 0 - 3.46005
172 - 0 - 3.46807
173 - 0 - 3.51325
174 - 0 - 3.55179
175 - 0 - 3.5659
176 - 0 - 3.5967
177 - 0 - 3.63646
178 - 0 - 3.70101
179 - 0 - 3.73471
180 - 0 - 3.93956
181 - 0 - 4.03888
182 - 0 - 4.19383
183 - 0 - 4.20285
184 - 0 - 4.22411
185 - 0 - 4.22637
186 - 0 - 4.27182
187 - 0 - 4.38061
188 - 0 - 4.49776
189 - 0 - 4.99839
190 - 0 - 5.0652
191 - 0 - 5.28389
192 - 0 - 5.37594
193 - 0 - 5.75771
194 - 0 - 6.07746
195 - 0 - 6.77672
196 - 0 - 6.88266
197 - 0 - 6.94242
198 - 0 - 7.00964
199 - 0 - 7.01972
200 - 0 - 7.12177
201 - 0 - 7.21866
202 - 0 - 7.25204
203 - 0 - 7.4409
204 - 0 - 7.48904
205 - 0 - 23.91155
206 - 0 - 23.98163
207 - 0 - 23.99509
208 - 0 - 24.14711
209 - 0 - 49.98714
210 - 0 - 50.00433
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66508  
2 C 0.82184  
3 O -0.58063  
4 C -0.03526  
5 C -0.58889  
6 H 0.20667  
7 H 0.20376  
8 H 0.20376  
9 H 0.18465  
10 H 0.18465  
11 O -0.61042  
12 H 0.22300  
13 H 0.22598  
14 H 0.22598  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999271445 - -10.042581251
2 C1 Val(2S) 1.119727330 - -0.277418297
3 C1 Ryd(4S) 0.000453103 - 1.106995559
4 C1 Ryd(3S) 0.000094393 - 0.823090901
5 C1 Ryd(5S) 0.000001560 - 23.177426638
6 C1 Val(2p) 1.104471314 - -0.119832565
7 C1 Ryd(3p) 0.001393172 - 0.690238496
8 C1 Ryd(4p) 0.000175354 - 0.804138203
9 C1 Ryd(5p) 0.000085130 - 2.353126503
10 C1 Val(2p) 1.212190418 - -0.112449147
11 C1 Ryd(3p) 0.002094020 - 0.684255873
12 C1 Ryd(4p) 0.000033923 - 0.826692257
13 C1 Ryd(5p) 0.000030661 - 2.515526540
14 C1 Val(2p) 1.217978583 - -0.117814777
15 C1 Ryd(3p) 0.000261642 - 0.593678875
16 C1 Ryd(4p) 0.000027061 - 0.701347216
17 C1 Ryd(5p) 0.000018521 - 2.515486935
18 C1 Ryd(3d) 0.001239089 - 1.703292764
19 C1 Ryd(4d) 0.000120316 - 3.210037305
20 C1 Ryd(3d) 0.000244852 - 1.224230068
21 C1 Ryd(4d) 0.000106614 - 2.860479668
22 C1 Ryd(3d) 0.001674768 - 1.563654216
23 C1 Ryd(4d) 0.000101487 - 3.159421568
24 C1 Ryd(3d) 0.001854990 - 1.583023334
25 C1 Ryd(4d) 0.000125225 - 3.110595047
26 C1 Ryd(3d) 0.001261928 - 1.608356157
27 C1 Ryd(4d) 0.000047456 - 3.187176756
28 C2 Cor(1S) 1.999468804 - -10.187559107
29 C2 Val(2S) 0.776945873 - -0.144648320
30 C2 Ryd(3S) 0.003323086 - 0.805996218
31 C2 Ryd(4S) 0.000112369 - 4.045375973
32 C2 Ryd(5S) 0.000043289 - 19.378776554
33 C2 Val(2p) 0.879870857 - -0.058234080
34 C2 Ryd(4p) 0.004393226 - 1.444350972
35 C2 Ryd(3p) 0.000569144 - 0.468406990
36 C2 Ryd(5p) 0.000152317 - 2.131622087
37 C2 Val(2p) 0.735555130 - 0.004544535
38 C2 Ryd(4p) 0.019898810 - 1.086321091
39 C2 Ryd(3p) 0.000245878 - 0.427211677
40 C2 Ryd(5p) 0.000102561 - 2.506381129
41 C2 Val(2p) 0.748512436 - -0.129095986
42 C2 Ryd(4p) 0.001114474 - 0.807356294
43 C2 Ryd(3p) 0.000387207 - 0.383042409
44 C2 Ryd(5p) 0.000253548 - 2.383968222
45 C2 Ryd(4d) 0.002362426 - 3.419295703
46 C2 Ryd(3d) 0.000057225 - 3.138871899
47 C2 Ryd(4d) 0.000776526 - 2.548451102
48 C2 Ryd(3d) 0.000068523 - 2.449303724
49 C2 Ryd(4d) 0.001892091 - 2.837126295
50 C2 Ryd(3d) 0.000072700 - 2.538448831
51 C2 Ryd(4d) 0.001538629 - 3.343337460
52 C2 Ryd(3d) 0.000057430 - 3.273457047
53 C2 Ryd(4d) 0.000260538 - 2.843473163
54 C2 Ryd(3d) 0.000126407 - 2.678241883
55 O3 Cor(1S) 1.999709676 - -18.965065569
56 O3 Val(2S) 1.629957351 - -0.896304067
57 O3 Ryd(4S) 0.003267641 - 1.292027669
58 O3 Ryd(3S) 0.000135634 - 1.084535930
59 O3 Ryd(5S) 0.000000732 - 49.459253725
60 O3 Val(2p) 1.404368372 - -0.323835739
61 O3 Ryd(3p) 0.002013920 - 1.162411068
62 O3 Ryd(4p) 0.000695128 - 1.165065932
63 O3 Ryd(5p) 0.000063327 - 4.911746489
64 O3 Val(2p) 1.725831950 - -0.349413651
65 O3 Ryd(3p) 0.003434103 - 0.711556258
66 O3 Ryd(4p) 0.000625416 - 0.882252129
67 O3 Ryd(5p) 0.000122979 - 5.099360507
68 O3 Val(2p) 1.795260270 - -0.328808377
69 O3 Ryd(3p) 0.002308633 - 0.588234352
70 O3 Ryd(4p) 0.000411433 - 0.792918027
71 O3 Ryd(5p) 0.000001820 - 4.924510719
72 O3 Ryd(3d) 0.004233082 - 2.146691580
73 O3 Ryd(4d) 0.000062964 - 7.117793722
74 O3 Ryd(3d) 0.000136004 - 1.673749479
75 O3 Ryd(4d) 0.000068859 - 6.869617581
76 O3 Ryd(3d) 0.002926416 - 1.596182542
77 O3 Ryd(4d) 0.000011756 - 6.817908595
78 O3 Ryd(3d) 0.002735827 - 1.984268065
79 O3 Ryd(4d) 0.000071236 - 7.059030397
80 O3 Ryd(3d) 0.002175416 - 1.794117796
81 O3 Ryd(4d) 0.000002139 - 6.895609405
82 C4 Cor(1S) 1.999220791 - -10.105872845
83 C4 Val(2S) 1.024719501 - -0.260745704
84 C4 Ryd(3S) 0.004282967 - 0.939893183
85 C4 Ryd(4S) 0.000187243 - 1.405373860
86 C4 Ryd(5S) 0.000002587 - 22.788064787
87 C4 Val(2p) 0.713248854 - -0.077519434
88 C4 Ryd(4p) 0.002113391 - 0.746818109
89 C4 Ryd(3p) 0.000439150 - 0.439550309
90 C4 Ryd(5p) 0.000141973 - 2.981143728
91 C4 Val(2p) 1.084799657 - -0.106063210
92 C4 Ryd(4p) 0.002889119 - 0.741893020
93 C4 Ryd(3p) 0.000282569 - 0.437606880
94 C4 Ryd(5p) 0.000187383 - 2.851188401
95 C4 Val(2p) 1.193748384 - -0.107130716
96 C4 Ryd(4p) 0.001677864 - 0.678563658
97 C4 Ryd(3p) 0.000358713 - 0.397611171
98 C4 Ryd(5p) 0.000124746 - 2.897943068
99 C4 Ryd(3d) 0.000850641 - 2.105178680
100 C4 Ryd(4d) 0.000216370 - 3.042267528
101 C4 Ryd(3d) 0.000690651 - 1.774271488
102 C4 Ryd(4d) 0.000072468 - 2.491413500
103 C4 Ryd(3d) 0.001442051 - 1.966698489
104 C4 Ryd(4d) 0.000090204 - 2.891380998
105 C4 Ryd(3d) 0.001510702 - 2.044978438
106 C4 Ryd(4d) 0.000147361 - 3.020298749
107 C4 Ryd(3d) 0.001689262 - 2.018327589
108 C4 Ryd(4d) 0.000120633 - 2.954076689
109 C5 Cor(1S) 1.999361719 - -10.032062954
110 C5 Val(2S) 1.095183335 - -0.267737888
111 C5 Ryd(3S) 0.001037404 - 0.787009534
112 C5 Ryd(4S) 0.000202634 - 0.897237057
113 C5 Ryd(5S) 0.000000458 - 23.128356304
114 C5 Val(2p) 1.159990626 - -0.103362817
115 C5 Ryd(4p) 0.001990955 - 0.646081765
116 C5 Ryd(3p) 0.000113025 - 0.378626277
117 C5 Ryd(5p) 0.000045477 - 3.063317840
118 C5 Val(2p) 1.111754929 - -0.101528750
119 C5 Ryd(4p) 0.000966543 - 0.576681888
120 C5 Ryd(3p) 0.000228558 - 0.293621540
121 C5 Ryd(5p) 0.000097580 - 3.000928041
122 C5 Val(2p) 1.212065046 - -0.102607417
123 C5 Ryd(4p) 0.000722791 - 0.566315340
124 C5 Ryd(3p) 0.000084129 - 0.294270973
125 C5 Ryd(5p) 0.000019431 - 3.057664874
126 C5 Ryd(3d) 0.001174791 - 1.923671044
127 C5 Ryd(4d) 0.000035098 - 2.910815445
128 C5 Ryd(3d) 0.000303678 - 1.635025243
129 C5 Ryd(4d) 0.000037087 - 2.652218557
130 C5 Ryd(3d) 0.001341679 - 1.884172306
131 C5 Ryd(4d) 0.000042995 - 2.907741180
132 C5 Ryd(3d) 0.000635925 - 1.813484371
133 C5 Ryd(4d) 0.000091022 - 2.823798290
134 C5 Ryd(3d) 0.001335623 - 1.861513638
135 C5 Ryd(4d) 0.000027844 - 2.894327743
136 H6 Val(1S) 0.792248762 - 0.020719077
137 H6 Ryd(2S) 0.000495704 - 0.717234768
138 H6 Ryd(3S) 0.000096044 - 2.030354726
139 H6 Ryd(2p) 0.000264280 - 2.798632469
140 H6 Ryd(2p) 0.000128430 - 2.080886142
141 H6 Ryd(2p) 0.000100796 - 1.934479135
142 H7 Val(1S) 0.794646647 - 0.027363964
143 H7 Ryd(2S) 0.000950728 - 0.919038444
144 H7 Ryd(3S) 0.000159722 - 1.847344317
145 H7 Ryd(2p) 0.000120656 - 2.026925249
146 H7 Ryd(2p) 0.000162931 - 2.288762504
147 H7 Ryd(2p) 0.000203036 - 2.509541935
148 H8 Val(1S) 0.794646647 - 0.027363964
149 H8 Ryd(2S) 0.000950728 - 0.919038444
150 H8 Ryd(3S) 0.000159722 - 1.847344317
151 H8 Ryd(2p) 0.000120656 - 2.026925249
152 H8 Ryd(2p) 0.000162931 - 2.288762504
153 H8 Ryd(2p) 0.000203036 - 2.509541935
154 H9 Val(1S) 0.813299374 - 0.016255021
155 H9 Ryd(2S) 0.001270671 - 0.672904714
156 H9 Ryd(3S) 0.000212511 - 2.196247666
157 H9 Ryd(2p) 0.000118863 - 2.274085055
158 H9 Ryd(2p) 0.000233123 - 2.399228014
159 H9 Ryd(2p) 0.000213778 - 2.554340351
160 H10 Val(1S) 0.813299374 - 0.016255021
161 H10 Ryd(2S) 0.001270671 - 0.672904714
162 H10 Ryd(3S) 0.000212511 - 2.196247666
163 H10 Ryd(2p) 0.000118863 - 2.274085055
164 H10 Ryd(2p) 0.000233123 - 2.399228014
165 H10 Ryd(2p) 0.000213778 - 2.554340351
166 O11 Cor(1S) 1.999734435 - -18.840830527
167 O11 Val(2S) 1.700454567 - -0.895517105
168 O11 Ryd(4S) 0.000441840 - 1.845534742
169 O11 Ryd(3S) 0.000123754 - 1.340244757
170 O11 Ryd(5S) 0.000000236 - 49.551188096
171 O11 Val(2p) 1.832252459 - -0.266695899
172 O11 Ryd(3p) 0.002878633 - 0.650917024
173 O11 Ryd(4p) 0.000082681 - 1.264934985
174 O11 Ryd(5p) 0.000009753 - 5.076495095
175 O11 Val(2p) 1.595397314 - -0.304618811
176 O11 Ryd(3p) 0.000636399 - 0.598428744
177 O11 Ryd(4p) 0.000078544 - 1.463441168
178 O11 Ryd(5p) 0.000084025 - 5.332907825
179 O11 Val(2p) 1.454344725 - -0.254563275
180 O11 Ryd(3p) 0.001300441 - 0.525922863
181 O11 Ryd(4p) 0.000055466 - 1.069045258
182 O11 Ryd(5p) 0.000008163 - 4.863142939
183 O11 Ryd(3d) 0.006381098 - 1.877425326
184 O11 Ryd(4d) 0.000073006 - 7.008600793
185 O11 Ryd(3d) 0.000449233 - 1.497027016
186 O11 Ryd(4d) 0.000009790 - 6.754627859
187 O11 Ryd(3d) 0.005882121 - 1.613672548
188 O11 Ryd(4d) 0.000032755 - 6.878553485
189 O11 Ryd(3d) 0.007266167 - 1.987091468
190 O11 Ryd(4d) 0.000039247 - 6.999427523
191 O11 Ryd(3d) 0.002390489 - 1.730506743
192 O11 Ryd(4d) 0.000009485 - 6.872191369
193 H12 Val(1S) 0.775799875 - 0.031059103
194 H12 Ryd(2S) 0.000620759 - 0.747460071
195 H12 Ryd(3S) 0.000102191 - 1.998625191
196 H12 Ryd(2p) 0.000170680 - 2.439060525
197 H12 Ryd(2p) 0.000192442 - 2.440110940
198 H12 Ryd(2p) 0.000112271 - 1.894337849
199 H13 Val(1S) 0.772703636 - 0.019405209
200 H13 Ryd(2S) 0.000737015 - 0.706678884
201 H13 Ryd(3S) 0.000137235 - 2.032406147
202 H13 Ryd(2p) 0.000111143 - 2.015212587
203 H13 Ryd(2p) 0.000148022 - 2.216769132
204 H13 Ryd(2p) 0.000184600 - 2.486792952
205 H14 Val(1S) 0.772703636 - 0.019405209
206 H14 Ryd(2S) 0.000737015 - 0.706678884
207 H14 Ryd(3S) 0.000137235 - 2.032406147
208 H14 Ryd(2p) 0.000111143 - 2.015212587
209 H14 Ryd(2p) 0.000148022 - 2.216769132
210 H14 Ryd(2p) 0.000184600 - 2.486792952

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.09%)p2.69(72.74%)d0.01(0.18%) 1.032221803 - -0.141739184
2 BD(1)C2(C1) 2s(38.28%)p1.61(61.68%)d0.00(0.04%) 1.004130283 - -0.143006599
3 BD(1)C1(H12) 1s(24.88%)p3.02(75.04%)d0.00(0.08%) 1.214906419 - -0.154521835
4 BD(1)H12(C1) 12s(99.98%)p0.00(0.02%) 0.775996074 - 0.032341641
5 BD(1)C1(H13) 1s(24.01%)p3.16(75.89%)d0.00(0.10%) 1.206742862 - -0.157984480
6 BD(1)H13(C1) 13s(99.98%)p0.00(0.02%) 0.772876712 - 0.020756886
7 BD(1)C1(H14) 1s(24.01%)p3.16(75.89%)d0.00(0.10%) 1.206742862 - -0.157984480
8 BD(1)H14(C1) 14s(99.98%)p0.00(0.02%) 0.772876712 - 0.020756886
9 BD(1)C2(O3) 2s(27.49%)p2.63(72.37%)d0.01(0.14%) 0.686750394 - -0.048259875
10 BD(1)O3(C2) 3s(32.25%)p2.09(67.48%)d0.01(0.27%) 1.410617106 - -0.508898784
11 BD(1)C2(O11) 2s(34.27%)p1.91(65.62%)d0.00(0.10%) 0.706468150 - 0.026075984
12 BD(1)O11(C2) 11s(41.61%)p1.39(57.83%)d0.01(0.56%) 1.312788806 - -0.499376573
13 BD(2)C2(O11) 2s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.749250666 - -0.127445504
14 BD(2)O11(C2) 11s(0.00%)p1.00(99.59%)d0.00(0.41%) 1.460524853 - -0.257063759
15 BD(1)O3(C4) 3s(28.39%)p2.52(71.44%)d0.01(0.17%) 1.392811178 - -0.481475814
16 BD(1)C4(O3) 4s(19.61%)p4.09(80.19%)d0.01(0.19%) 0.630161511 - -0.084164315
17 BD(1)C4(C5) 4s(30.94%)p2.23(68.98%)d0.00(0.08%) 1.009771430 - -0.132728756
18 BD(1)C5(C4) 5s(29.07%)p2.44(70.81%)d0.00(0.12%) 0.988744635 - -0.123709775
19 BD(1)C4(H9) 4s(24.86%)p3.02(75.02%)d0.00(0.12%) 1.192570627 - -0.154688976
20 BD(1)H9(C4) 9s(99.97%)p0.00(0.03%) 0.813572962 - 0.018798867
21 BD(1)C4(H10) 4s(24.86%)p3.02(75.02%)d0.00(0.12%) 1.192570627 - -0.154688976
22 BD(1)H10(C4) 10s(99.97%)p0.00(0.03%) 0.813572962 - 0.018798867
23 BD(1)C5(H6) 5s(23.25%)p3.30(76.65%)d0.00(0.10%) 1.193632748 - -0.144131683
24 BD(1)H6(C5) 6s(99.97%)p0.00(0.03%) 0.792471725 - 0.021986623
25 BD(1)C5(H7) 5s(23.86%)p3.19(76.04%)d0.00(0.09%) 1.201554977 - -0.146034880
26 BD(1)H7(C5) 7s(99.97%)p0.00(0.03%) 0.794859472 - 0.029218329
27 BD(1)C5(H8) 5s(23.86%)p3.19(76.04%)d0.00(0.09%) 1.201554977 - -0.146034880
28 BD(1)H8(C5) 8s(99.97%)p0.00(0.03%) 0.794859472 - 0.029218329
29 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999266871 - -10.042586215
30 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999466010 - -10.187632415
31 CR(1)O3 s(100.00%) 1.999709543 - -18.965684463
32 CR(1)C4 s(100.00%) 1.999218175 - -10.105867372
33 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999359146 - -10.031915539
34 CR(1)O11 s(100.00%)p0.00(0.00%) 1.999732519 - -18.842319612
35 LP(1)O3 s(39.32%)p1.54(60.56%)d0.00(0.12%) 1.967110814 - -0.577831070
36 LP(2)O3 s(0.00%)p1.00(99.84%)d0.00(0.16%) 1.798237177 - -0.330343467
37 LP(1)O11 s(58.34%)p0.71(41.56%)d0.00(0.11%) 1.978164024 - -0.697762974
38 LP(2)O11 s(0.00%)p1.00(99.66%)d0.00(0.33%) 1.853865484 - -0.267697239
39 RY*(1)C1 s(0.87%)p99.99(94.02%)d5.87(5.11%) 0.002351250 - 0.848147735
40 RY*(2)C1 s(18.43%)p2.80(51.53%)d1.63(30.04%) 0.001373738 - 0.883599516
41 RY*(3)C1 s(0.00%)p1.00(27.03%)d2.70(72.97%) 0.000501559 - 0.724658211
42 RY*(4)C1 s(6.99%)p4.42(30.93%)d8.87(62.08%) 0.000363374 - 0.989044060
43 RY*(5)C1 s(0.00%)p1.00(35.01%)d1.86(64.99%) 0.000206357 - 1.474857807
44 RY*(6)C1 s(30.67%)p0.58(17.90%)d1.68(51.43%) 0.000196845 - 1.629276244
45 RY*(7)C1 s(10.40%)p5.17(53.75%)d3.45(35.85%) 0.000100733 - 2.240927083
46 RY*(8)C1 s(0.00%)p1.00(44.74%)d1.24(55.26%) 0.000027158 - 0.866333746
47 RY*(9)C1 s(41.90%)p1.13(47.37%)d0.26(10.73%) 0.000029997 - 1.494506081
48 RY*(10)C1 s(7.39%)p8.50(62.80%)d4.03(29.81%) 0.000025739 - 0.700425628
49 RY*(11)C1 s(0.00%)p1.00(67.02%)d0.49(32.98%) 0.000005142 - 1.021188183
50 RY*(12)C1 s(0.00%)p1.00(98.70%)d0.01(1.30%) 0.000000619 - 2.473719379
51 RY*(13)C1 s(58.62%)p0.65(38.15%)d0.06(3.22%) 0.000002315 - 1.478372357
52 RY*(14)C1 s(5.42%)p0.59(3.19%)d16.88(91.39%) 0.000002396 - 3.309788917
53 RY*(15)C1 s(98.87%)p0.01(0.97%)d0.00(0.16%) 0.000000013 - 23.145200110
54 RY*(16)C1 s(1.14%)p76.48(87.30%)d10.12(11.55%) 0.000004954 - 1.113708449
55 RY*(17)C1 s(10.09%)p6.48(65.36%)d2.43(24.55%) 0.000005197 - 1.483687970
56 RY*(18)C1 s(0.00%)p1.00(5.30%)d17.88(94.70%) 0.000000296 - 3.316384223
57 RY*(19)C1 s(0.00%)p1.00(22.34%)d3.48(77.66%) 0.000000374 - 2.738464413
58 RY*(20)C1 s(0.89%)p1.58(1.41%)d99.99(97.69%) 0.000000366 - 3.436336824
59 RY*(21)C1 s(4.12%)p7.08(29.18%)d16.19(66.69%) 0.000001080 - 1.923700630
60 RY*(22)C1 s(4.20%)p3.92(16.43%)d18.92(79.38%) 0.000004040 - 2.694663469
61 RY*(1)C2 s(6.71%)p13.84(92.84%)d0.07(0.45%) 0.018699623 - 1.071179228
62 RY*(2)C2 s(10.34%)p6.55(67.72%)d2.12(21.94%) 0.005517874 - 1.681446450
63 RY*(3)C2 s(0.00%)p1.00(11.36%)d7.81(88.64%) 0.002613406 - 2.360853994
64 RY*(4)C2 s(2.38%)p10.69(25.43%)d30.35(72.19%) 0.002201769 - 2.796741364
65 RY*(5)C2 s(0.00%)p1.00(54.75%)d0.83(45.25%) 0.001027055 - 1.283223927
66 RY*(6)C2 s(3.80%)p5.52(20.94%)d19.83(75.27%) 0.000911923 - 2.424207382
67 RY*(7)C2 s(72.29%)p0.36(25.91%)d0.02(1.80%) 0.000410495 - 1.460497168
68 RY*(8)C2 s(7.72%)p10.16(78.44%)d1.79(13.84%) 0.000313509 - 1.203648819
69 RY*(9)C2 s(0.00%)p1.00(57.37%)d0.74(42.63%) 0.000163230 - 0.950633954
70 RY*(10)C2 s(60.39%)p0.42(25.30%)d0.24(14.31%) 0.000132621 - 7.654355518
71 RY*(11)C2 s(14.65%)p3.66(53.60%)d2.17(31.75%) 0.000027212 - 5.281697795
72 RY*(12)C2 s(12.42%)p2.12(26.36%)d4.93(61.22%) 0.000036248 - 2.831380065
73 RY*(13)C2 s(0.00%)p1.00(65.03%)d0.54(34.97%) 0.000023149 - 1.338109667
74 RY*(14)C2 s(0.78%)p1.52(1.18%)d99.99(98.04%) 0.000001343 - 3.029693708
75 RY*(15)C2 s(63.61%)p0.01(0.43%)d0.57(35.96%) 0.000000963 - 10.036497747
76 RY*(16)C2 s(0.00%)p1.00(11.78%)d7.49(88.22%) -0.000000000 - 2.718317489
77 RY*(17)C2 s(9.12%)p9.36(85.37%)d0.60(5.51%) 0.000007203 - 2.313244213
78 RY*(18)C2 s(0.00%)p1.00(9.59%)d9.43(90.41%) -0.000000000 - 2.699513323
79 RY*(19)C2 s(0.00%)p1.00(90.31%)d0.11(9.69%) -0.000000000 - 2.595394040
80 RY*(20)C2 s(2.81%)p1.78(4.99%)d32.78(92.20%) 0.000002501 - 3.738990579
81 RY*(21)C2 s(4.15%)p21.47(89.13%)d1.62(6.72%) 0.000001807 - 2.829639706
82 RY*(22)C2 s(28.78%)p0.09(2.70%)d2.38(68.52%) 0.000004073 - 2.604826038
83 RY*(1)O3 s(38.91%)p1.46(56.75%)d0.11(4.34%) 0.005075642 - 0.763651753
84 RY*(2)O3 s(0.00%)p1.00(95.62%)d0.05(4.38%) 0.002663508 - 0.850124344
85 RY*(3)O3 s(3.10%)p30.06(93.21%)d1.19(3.69%) 0.001766801 - 1.101806930
86 RY*(4)O3 s(40.31%)p1.16(46.86%)d0.32(12.83%) 0.001168260 - 1.562516701
87 RY*(5)O3 s(9.31%)p7.90(73.56%)d1.84(17.12%) 0.000579363 - 1.255234307
88 RY*(6)O3 s(10.56%)p5.57(58.78%)d2.90(30.66%) 0.000292442 - 1.547972311
89 RY*(7)O3 s(15.17%)p1.76(26.74%)d3.83(58.09%) 0.000201023 - 2.702431091
90 RY*(8)O3 s(0.00%)p1.00(46.52%)d1.15(53.48%) 0.000115944 - 2.956625568
91 RY*(9)O3 s(10.68%)p3.47(37.10%)d4.89(52.21%) 0.000104563 - 2.058021072
92 RY*(10)O3 s(0.00%)p1.00(0.52%)d99.99(99.48%) 0.000063471 - 1.675542987
93 RY*(11)O3 s(0.00%)p1.00(19.82%)d4.05(80.18%) 0.000045092 - 4.903607073
94 RY*(12)O3 s(7.15%)p3.58(25.62%)d9.40(67.23%) 0.000040140 - 2.086717129
95 RY*(13)O3 s(9.25%)p5.04(46.60%)d4.77(44.15%) 0.000021693 - 3.896853969
96 RY*(14)O3 s(1.10%)p0.80(0.88%)d88.94(98.02%) 0.000001786 - 6.740300379
97 RY*(15)O3 s(44.76%)p0.91(40.60%)d0.33(14.64%) 0.000003030 - 2.686952000
98 RY*(16)O3 s(99.78%)p0.00(0.07%)d0.00(0.15%) 0.000000060 - 49.462114376
99 RY*(17)O3 s(0.00%)p1.00(41.18%)d1.43(58.82%) 0.000000000 - 1.511034561
100 RY*(18)O3 s(0.00%)p1.00(0.75%)d99.99(99.25%) -0.000000000 - 6.560797429
101 RY*(19)O3 s(0.00%)p1.00(95.74%)d0.04(4.26%) -0.000000000 - 4.806924422
102 RY*(20)O3 s(3.23%)p4.13(13.32%)d25.86(83.45%) 0.000002368 - 5.701763922
103 RY*(21)O3 s(6.20%)p12.85(79.76%)d2.26(14.04%) 0.000001010 - 4.355952280
104 RY*(22)O3 s(0.52%)p1.26(0.66%)d99.99(98.82%) 0.000000072 - 6.842703555
105 RY*(1)C4 s(24.96%)p2.78(69.31%)d0.23(5.73%) 0.003859748 - 1.022100014
106 RY*(2)C4 s(31.77%)p1.66(52.88%)d0.48(15.35%) 0.001979174 - 1.031341050
107 RY*(3)C4 s(0.00%)p1.00(74.29%)d0.35(25.71%) 0.001818817 - 1.037035241
108 RY*(4)C4 s(6.73%)p7.75(52.11%)d6.12(41.16%) 0.001053607 - 1.487754863
109 RY*(5)C4 s(3.67%)p10.63(39.03%)d15.61(57.30%) 0.000821908 - 1.242513661
110 RY*(6)C4 s(0.00%)p1.00(41.52%)d1.41(58.48%) 0.000667040 - 1.611101173
111 RY*(7)C4 s(41.31%)p1.05(43.32%)d0.37(15.37%) 0.000331811 - 1.916694921
112 RY*(8)C4 s(0.00%)p1.00(33.50%)d1.98(66.50%) 0.000139138 - 0.788231346
113 RY*(9)C4 s(26.18%)p0.87(22.84%)d1.95(50.98%) 0.000141945 - 1.760205156
114 RY*(10)C4 s(13.42%)p4.86(65.20%)d1.59(21.37%) 0.000078297 - 0.918622562
115 RY*(11)C4 s(18.48%)p3.80(70.14%)d0.62(11.38%) 0.000013722 - 2.606665601
116 RY*(12)C4 s(0.44%)p19.77(8.70%)d99.99(90.86%) 0.000014389 - 2.688305784
117 RY*(13)C4 s(23.93%)p1.88(44.88%)d1.30(31.20%) 0.000004902 - 1.220439315
118 RY*(14)C4 s(0.17%)p59.78(10.35%)d99.99(89.48%) 0.000004900 - 2.755138837
119 RY*(15)C4 s(95.08%)p0.04(4.26%)d0.01(0.66%) 0.000000106 - 22.231482381
120 RY*(16)C4 s(0.00%)p1.00(27.94%)d2.58(72.06%) 0.000005911 - 2.321781610
121 RY*(17)C4 s(0.00%)p1.00(20.37%)d3.91(79.63%) 0.000006900 - 1.727260599
122 RY*(18)C4 s(0.00%)p1.00(3.37%)d28.70(96.63%) 0.000003744 - 2.748044061
123 RY*(19)C4 s(11.84%)p6.98(82.67%)d0.46(5.49%) 0.000009581 - 2.800717414
124 RY*(20)C4 s(0.00%)p1.00(99.13%)d0.01(0.87%) 0.000000120 - 2.862372217
125 RY*(21)C4 s(0.62%)p42.18(26.29%)d99.99(73.08%) 0.000006771 - 1.549238337
126 RY*(22)C4 s(1.13%)p7.69(8.69%)d79.83(90.18%) 0.000000335 - 3.262302663
127 RY*(1)C5 s(10.17%)p8.48(86.23%)d0.35(3.60%) 0.002321967 - 0.812271917
128 RY*(2)C5 s(0.00%)p1.00(79.39%)d0.26(20.61%) 0.000712365 - 1.009400037
129 RY*(3)C5 s(32.48%)p1.97(64.09%)d0.11(3.43%) 0.000462482 - 1.625046828
130 RY*(4)C5 s(40.00%)p1.27(50.86%)d0.23(9.14%) 0.000219374 - 0.777981939
131 RY*(5)C5 s(21.52%)p1.02(21.88%)d2.63(56.59%) 0.000119582 - 1.428355516
132 RY*(6)C5 s(0.00%)p1.00(39.40%)d1.54(60.60%) 0.000116316 - 0.874155076
133 RY*(7)C5 s(2.64%)p8.02(21.19%)d28.85(76.17%) 0.000032626 - 1.914873112
134 RY*(8)C5 s(12.86%)p6.67(85.77%)d0.11(1.36%) 0.000004741 - 0.454005895
135 RY*(9)C5 s(15.13%)p2.36(35.76%)d3.25(49.11%) 0.000013048 - 0.835225806
136 RY*(10)C5 s(13.47%)p5.38(72.47%)d1.04(14.05%) 0.000004533 - 1.017236976
137 RY*(11)C5 s(8.84%)p10.23(90.47%)d0.08(0.69%) 0.000002490 - 2.811192515
138 RY*(12)C5 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000003137 - 3.096185821
139 RY*(13)C5 s(99.93%)p0.00(0.04%)d0.00(0.02%) 0.000000168 - 23.142773744
140 RY*(14)C5 s(1.47%)p1.02(1.50%)d66.14(97.04%) 0.000000970 - 3.399332613
141 RY*(15)C5 s(0.00%)p1.00(44.48%)d1.25(55.52%) 0.000008996 - 1.066475112
142 RY*(16)C5 s(0.00%)p1.00(14.95%)d5.69(85.05%) 0.000004836 - 2.866526892
143 RY*(17)C5 s(0.00%)p1.00(16.72%)d4.98(83.28%) 0.000005924 - 1.684859001
144 RY*(18)C5 s(0.00%)p1.00(5.19%)d18.28(94.81%) 0.000004946 - 2.397744032
145 RY*(19)C5 s(36.26%)p1.53(55.44%)d0.23(8.30%) 0.000000496 - 1.794099928
146 RY*(20)C5 s(1.91%)p5.39(10.31%)d45.85(87.78%) 0.000000989 - 2.247100021
147 RY*(21)C5 s(2.87%)p1.01(2.91%)d32.79(94.22%) 0.000002445 - 2.021026364
148 RY*(22)C5 s(0.38%)p3.68(1.39%)d99.99(98.23%) 0.000001462 - 2.705537035
149 RY*(1)H6 s(91.02%)p0.10(8.98%) 0.000540204 - 0.930241527
150 RY*(2)H6 s(40.94%)p1.44(59.06%) 0.000146871 - 1.939674088
151 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000100796 - 1.934479135
152 RY*(4)H6 s(61.37%)p0.63(38.63%) 0.000063935 - 2.087277937
153 RY*(5)H6 s(6.69%)p13.95(93.31%) 0.000010486 - 2.668647007
154 RY*(1)H7 s(98.22%)p0.02(1.78%) 0.000968318 - 0.954852189
155 RY*(2)H7 s(76.53%)p0.31(23.47%) 0.000187629 - 1.930995912
156 RY*(3)H7 s(0.60%)p99.99(99.40%) 0.000113706 - 2.016881439
157 RY*(4)H7 s(20.19%)p3.95(79.81%) 0.000073660 - 2.049089805
158 RY*(5)H7 s(4.48%)p21.31(95.52%) 0.000040935 - 2.637938739
159 RY*(1)H8 s(98.22%)p0.02(1.78%) 0.000968318 - 0.954852189
160 RY*(2)H8 s(76.53%)p0.31(23.47%) 0.000187629 - 1.930995912
161 RY*(3)H8 s(0.60%)p99.99(99.40%) 0.000113706 - 2.016881439
162 RY*(4)H8 s(20.19%)p3.95(79.81%) 0.000073660 - 2.049089805
163 RY*(5)H8 s(4.48%)p21.31(95.52%) 0.000040935 - 2.637938739
164 RY*(1)H9 s(97.62%)p0.02(2.38%) 0.001308536 - 0.719467482
165 RY*(2)H9 s(67.29%)p0.49(32.71%) 0.000284724 - 2.134703730
166 RY*(3)H9 s(21.67%)p3.62(78.33%) 0.000079514 - 2.136850282
167 RY*(4)H9 s(5.17%)p18.34(94.83%) 0.000065587 - 2.343413172
168 RY*(5)H9 s(8.29%)p11.06(91.71%) 0.000036997 - 2.759827288
169 RY*(1)H10 s(97.62%)p0.02(2.38%) 0.001308536 - 0.719467482
170 RY*(2)H10 s(67.29%)p0.49(32.71%) 0.000284724 - 2.134703730
171 RY*(3)H10 s(21.67%)p3.62(78.33%) 0.000079514 - 2.136850282
172 RY*(4)H10 s(5.17%)p18.34(94.83%) 0.000065587 - 2.343413172
173 RY*(5)H10 s(8.29%)p11.06(91.71%) 0.000036997 - 2.759827287
174 RY*(1)O11 s(2.70%)p34.85(94.03%)d1.21(3.27%) 0.002677454 - 0.915479516
175 RY*(2)O11 s(0.00%)p1.00(95.96%)d0.04(4.04%) 0.001414553 - 0.619646926
176 RY*(3)O11 s(36.13%)p1.41(51.09%)d0.35(12.78%) 0.000515000 - 1.955194171
177 RY*(4)O11 s(22.93%)p1.48(33.84%)d1.88(43.23%) 0.000221504 - 1.492766656
178 RY*(5)O11 s(0.00%)p1.00(9.71%)d9.30(90.29%) 0.000134967 - 1.674749682
179 RY*(6)O11 s(14.62%)p0.77(11.31%)d5.07(74.08%) 0.000144746 - 1.853125403
180 RY*(7)O11 s(16.71%)p2.35(39.32%)d2.63(43.98%) 0.000111360 - 2.078434309
181 RY*(8)O11 s(3.83%)p17.12(65.49%)d8.02(30.68%) 0.000069971 - 2.575011158
182 RY*(9)O11 s(12.05%)p6.90(83.16%)d0.40(4.79%) 0.000020687 - 1.892156028
183 RY*(10)O11 s(2.83%)p12.55(35.54%)d21.76(61.63%) 0.000016526 - 2.418895397
184 RY*(11)O11 s(0.00%)p1.00(91.22%)d0.10(8.78%) 0.000004172 - 1.193153965
185 RY*(12)O11 s(0.00%)p1.00(99.24%)d0.01(0.76%) 0.000000517 - 4.865135757
186 RY*(13)O11 s(86.95%)p0.08(7.00%)d0.07(6.06%) 0.000003653 - 1.142823946
187 RY*(14)O11 s(0.15%)p39.12(5.98%)d99.99(93.87%) 0.000000391 - 5.791217572
188 RY*(15)O11 s(99.84%)p0.00(0.15%)d0.00(0.01%) 0.000000018 - 49.487031587
189 RY*(16)O11 s(0.00%)p1.00(0.56%)d99.99(99.44%) 0.000000001 - 6.571564052
190 RY*(17)O11 s(0.00%)p1.00(1.67%)d58.94(98.33%) 0.000002220 - 1.581567579
191 RY*(18)O11 s(0.00%)p1.00(2.04%)d47.91(97.96%) 0.000001410 - 6.698674489
192 RY*(19)O11 s(0.41%)p99.99(79.54%)d49.19(20.05%) 0.000001077 - 3.845415909
193 RY*(20)O11 s(0.31%)p6.45(2.03%)d99.99(97.66%) 0.000000153 - 6.654837455
194 RY*(21)O11 s(0.57%)p99.99(91.57%)d13.75(7.86%) 0.000000720 - 4.808748052
195 RY*(22)O11 s(0.03%)p31.49(0.91%)d99.99(99.06%) 0.000000034 - 6.687692556
196 RY*(1)H12 s(94.34%)p0.06(5.66%) 0.000655026 - 0.886105182
197 RY*(2)H12 s(55.06%)p0.82(44.94%) 0.000122798 - 2.029613880
198 RY*(3)H12 s(0.00%)p1.00(100.00%) 0.000112271 - 1.894337849
199 RY*(4)H12 s(39.33%)p1.54(60.67%) 0.000088425 - 2.235803672
200 RY*(5)H12 s(11.29%)p7.85(88.71%) 0.000023625 - 2.472451454
201 RY*(1)H13 s(95.41%)p0.05(4.59%) 0.000770726 - 0.821835502
202 RY*(2)H13 s(71.86%)p0.39(28.14%) 0.000156557 - 2.111815860
203 RY*(3)H13 s(1.25%)p79.19(98.75%) 0.000101333 - 1.970715325
204 RY*(4)H13 s(25.67%)p2.90(74.33%) 0.000092071 - 1.973288618
205 RY*(5)H13 s(5.83%)p16.15(94.17%) 0.000024252 - 2.578852720
206 RY*(1)H14 s(95.41%)p0.05(4.59%) 0.000770726 - 0.821835502
207 RY*(2)H14 s(71.86%)p0.39(28.14%) 0.000156557 - 2.111815860
208 RY*(3)H14 s(1.25%)p79.19(98.75%) 0.000101333 - 1.970715325
209 RY*(4)H14 s(25.67%)p2.90(74.33%) 0.000092071 - 1.973288618
210 RY*(5)H14 s(5.83%)p16.15(94.17%) 0.000024252 - 2.578852720

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 157, 158 1.983857189 - -0.658875546
2 BD(1)C1-H12 159, 160 1.987164882 - -0.519321091
3 BD(1)C1-H13 161, 162 1.974473916 - -0.520247979
4 BD(1)C1-H14 163, 164 1.974473917 - -0.520247979
5 BD(1)C2-O3 165, 166 1.992961815 - -0.918455020
6 BD(1)C2-O11 167, 168 1.996965311 - -1.096547738
7 BD(2)C2-O11 169, 170 1.990274542 - -0.388739795
8 BD(1)O3-C4 171, 172 1.988738742 - -0.812461463
9 BD(1)C4-C5 173, 174 1.991313576 - -0.638994576
10 BD(1)C4-H9 175, 176 1.985320911 - -0.519795706
11 BD(1)C4-H10 177, 178 1.985320912 - -0.519795707
12 BD(1)C5-H6 179, 180 1.981818757 - -0.509422017
13 BD(1)C5-H7 181, 182 1.988001643 - -0.508505164
14 BD(1)C5-H8 183, 184 1.988001644 - -0.508505164
15 CR(1)C1 185 1.999266871 - -10.042586215
16 CR(1)C2 186 1.999466010 - -10.187632415
17 CR(1)O3 187 1.999709543 - -18.965684463
18 CR(1)C4 188 1.999218175 - -10.105867372
19 CR(1)C5 189 1.999359146 - -10.031915539
20 CR(1)O11 190 1.999732519 - -18.842319612
21 LP(1)O3 191 1.967110813 - -0.577831069
22 LP(2)O3 192 1.798237177 - -0.330343467
23 LP(1)O11 193 1.978164024 - -0.697762974
24 LP(2)O11 194 1.853865484 - -0.267697239
25 RY*(1)C1 195 0.002351250 - 0.848147735
26 RY*(2)C1 196 0.001373738 - 0.883599516
27 RY*(3)C1 197 0.000501559 - 0.724658211
28 RY*(4)C1 198 0.000363374 - 0.989044060
29 RY*(5)C1 199 0.000206357 - 1.474857807
30 RY*(6)C1 200 0.000196845 - 1.629276244
31 RY*(7)C1 201 0.000100733 - 2.240927083
32 RY*(8)C1 202 0.000027158 - 0.866333746
33 RY*(9)C1 203 0.000029997 - 1.494506081
34 RY*(10)C1 204 0.000025739 - 0.700425628
35 RY*(11)C1 205 0.000005142 - 1.021188183
36 RY*(12)C1 206 0.000000619 - 2.473719379
37 RY*(13)C1 207 0.000002315 - 1.478372357
38 RY*(14)C1 208 0.000002396 - 3.309788917
39 RY*(15)C1 209 0.000000013 - 23.145200110
40 RY*(16)C1 210 0.000004954 - 1.113708449
41 RY*(17)C1 211 0.000005197 - 1.483687970
42 RY*(18)C1 212 0.000000296 - 3.316384223
43 RY*(19)C1 213 0.000000374 - 2.738464413
44 RY*(20)C1 214 0.000000366 - 3.436336824
45 RY*(21)C1 215 0.000001080 - 1.923700630
46 RY*(22)C1 216 0.000004040 - 2.694663469
47 RY*(1)C2 217 0.018699623 - 1.071179228
48 RY*(2)C2 218 0.005517874 - 1.681446450
49 RY*(3)C2 219 0.002613406 - 2.360853994
50 RY*(4)C2 220 0.002201769 - 2.796741364
51 RY*(5)C2 221 0.001027055 - 1.283223927
52 RY*(6)C2 222 0.000911923 - 2.424207382
53 RY*(7)C2 223 0.000410495 - 1.460497168
54 RY*(8)C2 224 0.000313509 - 1.203648819
55 RY*(9)C2 225 0.000163230 - 0.950633954
56 RY*(10)C2 226 0.000132621 - 7.654355518
57 RY*(11)C2 227 0.000027212 - 5.281697795
58 RY*(12)C2 228 0.000036248 - 2.831380065
59 RY*(13)C2 229 0.000023149 - 1.338109667
60 RY*(14)C2 230 0.000001343 - 3.029693708
61 RY*(15)C2 231 0.000000963 - 10.036497747
62 RY*(16)C2 232 -0.000000000 - 2.718317489
63 RY*(17)C2 233 0.000007203 - 2.313244213
64 RY*(18)C2 234 -0.000000000 - 2.699513323
65 RY*(19)C2 235 -0.000000000 - 2.595394040
66 RY*(20)C2 236 0.000002501 - 3.738990579
67 RY*(21)C2 237 0.000001807 - 2.829639706
68 RY*(22)C2 238 0.000004073 - 2.604826038
69 RY*(1)O3 239 0.005075642 - 0.763651753
70 RY*(2)O3 240 0.002663508 - 0.850124344
71 RY*(3)O3 241 0.001766801 - 1.101806930
72 RY*(4)O3 242 0.001168260 - 1.562516701
73 RY*(5)O3 243 0.000579363 - 1.255234307
74 RY*(6)O3 244 0.000292442 - 1.547972311
75 RY*(7)O3 245 0.000201023 - 2.702431091
76 RY*(8)O3 246 0.000115944 - 2.956625568
77 RY*(9)O3 247 0.000104563 - 2.058021072
78 RY*(10)O3 248 0.000063471 - 1.675542987
79 RY*(11)O3 249 0.000045092 - 4.903607073
80 RY*(12)O3 250 0.000040140 - 2.086717129
81 RY*(13)O3 251 0.000021693 - 3.896853969
82 RY*(14)O3 252 0.000001786 - 6.740300379
83 RY*(15)O3 253 0.000003030 - 2.686952000
84 RY*(16)O3 254 0.000000060 - 49.462114376
85 RY*(17)O3 255 0.000000000 - 1.511034561
86 RY*(18)O3 256 -0.000000000 - 6.560797429
87 RY*(19)O3 257 -0.000000000 - 4.806924422
88 RY*(20)O3 258 0.000002368 - 5.701763922
89 RY*(21)O3 259 0.000001010 - 4.355952280
90 RY*(22)O3 260 0.000000072 - 6.842703555
91 RY*(1)C4 261 0.003859748 - 1.022100014
92 RY*(2)C4 262 0.001979174 - 1.031341050
93 RY*(3)C4 263 0.001818817 - 1.037035241
94 RY*(4)C4 264 0.001053607 - 1.487754863
95 RY*(5)C4 265 0.000821908 - 1.242513661
96 RY*(6)C4 266 0.000667040 - 1.611101173
97 RY*(7)C4 267 0.000331811 - 1.916694921
98 RY*(8)C4 268 0.000139138 - 0.788231346
99 RY*(9)C4 269 0.000141945 - 1.760205156
100 RY*(10)C4 270 0.000078297 - 0.918622562
101 RY*(11)C4 271 0.000013722 - 2.606665601
102 RY*(12)C4 272 0.000014389 - 2.688305784
103 RY*(13)C4 273 0.000004902 - 1.220439315
104 RY*(14)C4 274 0.000004900 - 2.755138837
105 RY*(15)C4 275 0.000000106 - 22.231482381
106 RY*(16)C4 276 0.000005911 - 2.321781610
107 RY*(17)C4 277 0.000006900 - 1.727260599
108 RY*(18)C4 278 0.000003744 - 2.748044061
109 RY*(19)C4 279 0.000009581 - 2.800717414
110 RY*(20)C4 280 0.000000120 - 2.862372217
111 RY*(21)C4 281 0.000006771 - 1.549238337
112 RY*(22)C4 282 0.000000335 - 3.262302663
113 RY*(1)C5 283 0.002321967 - 0.812271917
114 RY*(2)C5 284 0.000712365 - 1.009400037
115 RY*(3)C5 285 0.000462482 - 1.625046828
116 RY*(4)C5 286 0.000219374 - 0.777981939
117 RY*(5)C5 287 0.000119582 - 1.428355516
118 RY*(6)C5 288 0.000116316 - 0.874155076
119 RY*(7)C5 289 0.000032626 - 1.914873112
120 RY*(8)C5 290 0.000004741 - 0.454005895
121 RY*(9)C5 291 0.000013048 - 0.835225806
122 RY*(10)C5 292 0.000004533 - 1.017236976
123 RY*(11)C5 293 0.000002490 - 2.811192515
124 RY*(12)C5 294 0.000003137 - 3.096185821
125 RY*(13)C5 295 0.000000168 - 23.142773744
126 RY*(14)C5 296 0.000000970 - 3.399332613
127 RY*(15)C5 297 0.000008996 - 1.066475112
128 RY*(16)C5 298 0.000004836 - 2.866526892
129 RY*(17)C5 299 0.000005924 - 1.684859001
130 RY*(18)C5 300 0.000004946 - 2.397744032
131 RY*(19)C5 301 0.000000496 - 1.794099928
132 RY*(20)C5 302 0.000000989 - 2.247100021
133 RY*(21)C5 303 0.000002445 - 2.021026364
134 RY*(22)C5 304 0.000001462 - 2.705537035
135 RY*(1)H6 305 0.000540204 - 0.930241527
136 RY*(2)H6 306 0.000146871 - 1.939674088
137 RY*(3)H6 307 0.000100796 - 1.934479135
138 RY*(4)H6 308 0.000063935 - 2.087277937
139 RY*(5)H6 309 0.000010486 - 2.668647007
140 RY*(1)H7 310 0.000968318 - 0.954852189
141 RY*(2)H7 311 0.000187629 - 1.930995912
142 RY*(3)H7 312 0.000113706 - 2.016881439
143 RY*(4)H7 313 0.000073660 - 2.049089805
144 RY*(5)H7 314 0.000040935 - 2.637938739
145 RY*(1)H8 315 0.000968318 - 0.954852189
146 RY*(2)H8 316 0.000187629 - 1.930995912
147 RY*(3)H8 317 0.000113706 - 2.016881439
148 RY*(4)H8 318 0.000073660 - 2.049089805
149 RY*(5)H8 319 0.000040935 - 2.637938739
150 RY*(1)H9 320 0.001308536 - 0.719467482
151 RY*(2)H9 321 0.000284724 - 2.134703730
152 RY*(3)H9 322 0.000079514 - 2.136850282
153 RY*(4)H9 323 0.000065587 - 2.343413172
154 RY*(5)H9 324 0.000036997 - 2.759827288
155 RY*(1)H10 325 0.001308536 - 0.719467482
156 RY*(2)H10 326 0.000284724 - 2.134703730
157 RY*(3)H10 327 0.000079514 - 2.136850282
158 RY*(4)H10 328 0.000065587 - 2.343413172
159 RY*(5)H10 329 0.000036997 - 2.759827287
160 RY*(1)O11 330 0.002677454 - 0.915479516
161 RY*(2)O11 331 0.001414553 - 0.619646926
162 RY*(3)O11 332 0.000515000 - 1.955194171
163 RY*(4)O11 333 0.000221504 - 1.492766656
164 RY*(5)O11 334 0.000134967 - 1.674749682
165 RY*(6)O11 335 0.000144746 - 1.853125403
166 RY*(7)O11 336 0.000111360 - 2.078434309
167 RY*(8)O11 337 0.000069971 - 2.575011158
168 RY*(9)O11 338 0.000020687 - 1.892156028
169 RY*(10)O11 339 0.000016526 - 2.418895397
170 RY*(11)O11 340 0.000004172 - 1.193153965
171 RY*(12)O11 341 0.000000517 - 4.865135757
172 RY*(13)O11 342 0.000003653 - 1.142823946
173 RY*(14)O11 343 0.000000391 - 5.791217572
174 RY*(15)O11 344 0.000000018 - 49.487031587
175 RY*(16)O11 345 0.000000001 - 6.571564052
176 RY*(17)O11 346 0.000002220 - 1.581567579
177 RY*(18)O11 347 0.000001410 - 6.698674489
178 RY*(19)O11 348 0.000001077 - 3.845415909
179 RY*(20)O11 349 0.000000153 - 6.654837455
180 RY*(21)O11 350 0.000000720 - 4.808748052
181 RY*(22)O11 351 0.000000034 - 6.687692556
182 RY*(1)H12 352 0.000655026 - 0.886105182
183 RY*(2)H12 353 0.000122798 - 2.029613880
184 RY*(3)H12 354 0.000112271 - 1.894337849
185 RY*(4)H12 355 0.000088425 - 2.235803672
186 RY*(5)H12 356 0.000023625 - 2.472451454
187 RY*(1)H13 357 0.000770726 - 0.821835502
188 RY*(2)H13 358 0.000156557 - 2.111815860
189 RY*(3)H13 359 0.000101333 - 1.970715325
190 RY*(4)H13 360 0.000092071 - 1.973288618
191 RY*(5)H13 361 0.000024252 - 2.578852720
192 RY*(1)H14 362 0.000770726 - 0.821835502
193 RY*(2)H14 363 0.000156557 - 2.111815860
194 RY*(3)H14 364 0.000101333 - 1.970715325
195 RY*(4)H14 365 0.000092071 - 1.973288618
196 RY*(5)H14 366 0.000024252 - 2.578852720
197 BD*(1)C1-C2 0.052494896 - 0.374129763
198 BD*(1)C1-H12 0.003737610 - 0.397140897
199 BD*(1)C1-H13 0.005145657 - 0.383020386
200 BD*(1)C1-H14 0.005145657 - 0.383020386
201 BD*(1)C2-O3 0.104405684 - 0.361296361
202 BD*(1)C2-O11 0.022291645 - 0.623247149
203 BD*(2)C2-O11 0.219500977 - 0.004230532
204 BD*(1)O3-C4 0.034233946 - 0.246821335
205 BD*(1)C4-C5 0.007202488 - 0.382556045
206 BD*(1)C4-H9 0.020822677 - 0.383905598
207 BD*(1)C4-H10 0.020822677 - 0.383905598
208 BD*(1)C5-H6 0.004285715 - 0.387276958
209 BD*(1)C5-H7 0.008412806 - 0.391688614
210 BD*(1)C5-H8 0.008412806 - 0.391688614

Quote

WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979