WebMO Job Summary

122980: C8H7O(-1) acetophenone enolate, 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 C8H7O(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -384.422959345 Hartree
Dipole Moment 7.8608 Debye
Server class (123764)
CPU time 296.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.8183236 0.12736556568
b 1.2403510 0.04137365590
c 0.9382109 0.03129534700

Partial Charges

Atom Symbol Charge
1 C -0.606779  
2 C 0.391615  
3 C 0.758014  
4 C 0.067542  
5 C -0.237602  
6 C -0.119539  
7 C -0.209759  
8 C -0.729112  
9 H 0.066909  
10 H 0.045832  
11 H 0.044399  
12 H 0.048451  
13 H 0.117986  
14 O -0.712050  
15 H 0.049534  
16 H 0.024558  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.86832
2 - 2 - -10.04438
3 - 2 - -10.04375
4 - 2 - -10.04224
5 - 2 - -10.03731
6 - 2 - -10.03452
7 - 2 - -10.02871
8 - 2 - -10.02359
9 - 2 - -9.95396
10 - 2 - -0.79098
11 - 2 - -0.71881
12 - 2 - -0.61627
13 - 2 - -0.61004
14 - 2 - -0.53164
15 - 2 - -0.47224
16 - 2 - -0.46043
17 - 2 - -0.39508
18 - 2 - -0.35217
19 - 2 - -0.31584
20 - 2 - -0.30681
21 - 2 - -0.28803
22 - 2 - -0.28163
23 - 2 - -0.24038
24 - 2 - -0.22816
25 - 2 - -0.22394
26 - 2 - -0.19919
27 - 2 - -0.1783
28 - 2 - -0.17731
29 - 2 - -0.12305
30 - 2 - -0.10403
31 - 2 - -0.04522
32 - 2 - -0.00797
33 - 0 - 0.10151
34 - 0 - 0.11108
35 - 0 - 0.12091
36 - 0 - 0.1211
37 - 0 - 0.13222
38 - 0 - 0.14627
39 - 0 - 0.16461
40 - 0 - 0.16522
41 - 0 - 0.17352
42 - 0 - 0.18211
43 - 0 - 0.18745
44 - 0 - 0.19052
45 - 0 - 0.19863
46 - 0 - 0.21342
47 - 0 - 0.21516
48 - 0 - 0.22476
49 - 0 - 0.23401
50 - 0 - 0.24146
51 - 0 - 0.25291
52 - 0 - 0.25908
53 - 0 - 0.26227
54 - 0 - 0.26714
55 - 0 - 0.26761
56 - 0 - 0.27431
57 - 0 - 0.28669
58 - 0 - 0.29238
59 - 0 - 0.2967
60 - 0 - 0.30284
61 - 0 - 0.30829
62 - 0 - 0.31672
63 - 0 - 0.31918
64 - 0 - 0.33064
65 - 0 - 0.33486
66 - 0 - 0.342
67 - 0 - 0.34445
68 - 0 - 0.35194
69 - 0 - 0.35998
70 - 0 - 0.36556
71 - 0 - 0.37349
72 - 0 - 0.38159
73 - 0 - 0.39716
74 - 0 - 0.40677
75 - 0 - 0.40811
76 - 0 - 0.43128
77 - 0 - 0.44365
78 - 0 - 0.45513
79 - 0 - 0.45884
80 - 0 - 0.4717
81 - 0 - 0.47892
82 - 0 - 0.49146
83 - 0 - 0.51593
84 - 0 - 0.52849
85 - 0 - 0.57405
86 - 0 - 0.58294
87 - 0 - 0.60234
88 - 0 - 0.60786
89 - 0 - 0.62659
90 - 0 - 0.62922
91 - 0 - 0.64253
92 - 0 - 0.64283
93 - 0 - 0.6591
94 - 0 - 0.66403
95 - 0 - 0.66749
96 - 0 - 0.68551
97 - 0 - 0.69868
98 - 0 - 0.72426
99 - 0 - 0.73106
100 - 0 - 0.73199
101 - 0 - 0.74667
102 - 0 - 0.75549
103 - 0 - 0.75995
104 - 0 - 0.764
105 - 0 - 0.76918
106 - 0 - 0.79254
107 - 0 - 0.80216
108 - 0 - 0.81331
109 - 0 - 0.81547
110 - 0 - 0.82576
111 - 0 - 0.83563
112 - 0 - 0.86021
113 - 0 - 0.86303
114 - 0 - 0.87451
115 - 0 - 0.89337
116 - 0 - 0.90287
117 - 0 - 0.90918
118 - 0 - 0.9168
119 - 0 - 0.91974
120 - 0 - 0.92918
121 - 0 - 0.94303
122 - 0 - 0.95196
123 - 0 - 0.96368
124 - 0 - 0.97358
125 - 0 - 0.97536
126 - 0 - 0.99776
127 - 0 - 1.01019
128 - 0 - 1.0379
129 - 0 - 1.04047
130 - 0 - 1.05652
131 - 0 - 1.06759
132 - 0 - 1.09301
133 - 0 - 1.13886
134 - 0 - 1.1689
135 - 0 - 1.19261
136 - 0 - 1.21939
137 - 0 - 1.22826
138 - 0 - 1.25427
139 - 0 - 1.27755
140 - 0 - 1.31368
141 - 0 - 1.32038
142 - 0 - 1.33172
143 - 0 - 1.34102
144 - 0 - 1.34803
145 - 0 - 1.35575
146 - 0 - 1.35645
147 - 0 - 1.39698
148 - 0 - 1.40305
149 - 0 - 1.44458
150 - 0 - 1.45226
151 - 0 - 1.45878
152 - 0 - 1.48256
153 - 0 - 1.48362
154 - 0 - 1.4937
155 - 0 - 1.50133
156 - 0 - 1.50651
157 - 0 - 1.57868
158 - 0 - 1.60239
159 - 0 - 1.6166
160 - 0 - 1.64354
161 - 0 - 1.66565
162 - 0 - 1.68385
163 - 0 - 1.70533
164 - 0 - 1.71669
165 - 0 - 1.76078
166 - 0 - 1.78284
167 - 0 - 1.79046
168 - 0 - 1.87993
169 - 0 - 1.88858
170 - 0 - 1.91648
171 - 0 - 1.92319
172 - 0 - 1.92624
173 - 0 - 1.95072
174 - 0 - 1.99088
175 - 0 - 2.00855
176 - 0 - 2.02791
177 - 0 - 2.08063
178 - 0 - 2.1041
179 - 0 - 2.14463
180 - 0 - 2.21978
181 - 0 - 2.2878
182 - 0 - 2.33104
183 - 0 - 2.34939
184 - 0 - 2.39127
185 - 0 - 2.4027
186 - 0 - 2.47222
187 - 0 - 2.48457
188 - 0 - 2.59349
189 - 0 - 2.61138
190 - 0 - 2.6176
191 - 0 - 2.73864
192 - 0 - 2.77347
193 - 0 - 2.77927
194 - 0 - 2.78335
195 - 0 - 2.78685
196 - 0 - 2.82613
197 - 0 - 2.87348
198 - 0 - 2.88189
199 - 0 - 2.8951
200 - 0 - 2.90242
201 - 0 - 2.94333
202 - 0 - 2.9707
203 - 0 - 2.97671
204 - 0 - 2.98409
205 - 0 - 3.0018
206 - 0 - 3.01004
207 - 0 - 3.08042
208 - 0 - 3.10797
209 - 0 - 3.11732
210 - 0 - 3.14928
211 - 0 - 3.20628
212 - 0 - 3.22042
213 - 0 - 3.25053
214 - 0 - 3.25664
215 - 0 - 3.27716
216 - 0 - 3.29636
217 - 0 - 3.33236
218 - 0 - 3.37623
219 - 0 - 3.40806
220 - 0 - 3.42608
221 - 0 - 3.42841
222 - 0 - 3.43869
223 - 0 - 3.4454
224 - 0 - 3.46843
225 - 0 - 3.47783
226 - 0 - 3.50684
227 - 0 - 3.52112
228 - 0 - 3.55557
229 - 0 - 3.57457
230 - 0 - 3.59173
231 - 0 - 3.62174
232 - 0 - 3.63572
233 - 0 - 3.67226
234 - 0 - 3.68705
235 - 0 - 3.71159
236 - 0 - 3.72928
237 - 0 - 3.73203
238 - 0 - 3.74854
239 - 0 - 3.75707
240 - 0 - 3.76393
241 - 0 - 3.80229
242 - 0 - 3.81303
243 - 0 - 3.83434
244 - 0 - 3.84464
245 - 0 - 3.85859
246 - 0 - 3.88967
247 - 0 - 3.89383
248 - 0 - 3.92158
249 - 0 - 3.94231
250 - 0 - 3.96469
251 - 0 - 4.0096
252 - 0 - 4.05712
253 - 0 - 4.07552
254 - 0 - 4.08341
255 - 0 - 4.09421
256 - 0 - 4.12422
257 - 0 - 4.1946
258 - 0 - 4.23046
259 - 0 - 4.28334
260 - 0 - 4.34779
261 - 0 - 4.40314
262 - 0 - 4.63057
263 - 0 - 4.67507
264 - 0 - 4.76492
265 - 0 - 4.88729
266 - 0 - 4.96812
267 - 0 - 5.14072
268 - 0 - 5.29969
269 - 0 - 5.43552
270 - 0 - 5.58388
271 - 0 - 6.19854
272 - 0 - 7.04848
273 - 0 - 7.11612
274 - 0 - 7.26815
275 - 0 - 7.49236
276 - 0 - 7.52548
277 - 0 - 23.80666
278 - 0 - 24.07432
279 - 0 - 24.13739
280 - 0 - 24.18383
281 - 0 - 24.19967
282 - 0 - 24.27115
283 - 0 - 24.30542
284 - 0 - 24.38874
285 - 0 - 50.28232
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.68668  
2 C 0.35567  
3 C -0.05305  
4 C -0.20749  
5 C -0.22362  
6 C -0.25002  
7 C -0.23347  
8 C -0.19993  
9 H 0.19860  
10 H 0.18204  
11 H 0.18203  
12 H 0.18236  
13 H 0.23232  
14 O -0.80818  
15 H 0.17394  
16 H 0.15547  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999185223 - -9.820537081
2 C1 Val(2S) 1.042810705 - -0.017277800
3 C1 Ryd(3S) 0.000339374 - 1.000292089
4 C1 Ryd(4S) 0.000153397 - 1.836407878
5 C1 Ryd(5S) 0.000013403 - 22.107543733
6 C1 Val(2p) 1.148590191 - 0.139268068
7 C1 Ryd(4p) 0.003503147 - 0.889707516
8 C1 Ryd(3p) 0.000477423 - 0.816267055
9 C1 Ryd(5p) 0.000087336 - 3.480848968
10 C1 Val(2p) 1.108234805 - 0.134005740
11 C1 Ryd(3p) 0.006061668 - 0.688513993
12 C1 Ryd(4p) 0.000474212 - 0.995765750
13 C1 Ryd(5p) 0.000089394 - 3.543759492
14 C1 Val(2p) 1.357538321 - 0.059450860
15 C1 Ryd(3p) 0.013637779 - 0.440866724
16 C1 Ryd(4p) 0.000051558 - 0.710182492
17 C1 Ryd(5p) 0.000009112 - 2.924442358
18 C1 Ryd(3d) 0.001809146 - 2.022267064
19 C1 Ryd(4d) 0.000048958 - 3.504203842
20 C1 Ryd(3d) 0.000778451 - 1.435605051
21 C1 Ryd(4d) 0.000122807 - 3.053540436
22 C1 Ryd(3d) 0.000276858 - 1.563562671
23 C1 Ryd(4d) 0.000027408 - 3.119031274
24 C1 Ryd(3d) 0.000667125 - 1.950490442
25 C1 Ryd(4d) 0.000369978 - 3.436973934
26 C1 Ryd(3d) 0.001267865 - 1.805710870
27 C1 Ryd(4d) 0.000053394 - 3.326363216
28 C2 Cor(1S) 1.999023496 - -9.905854402
29 C2 Val(2S) 0.823517498 - 0.072440157
30 C2 Ryd(3S) 0.002537734 - 1.331724369
31 C2 Ryd(4S) 0.000108271 - 2.770724544
32 C2 Ryd(5S) 0.000018222 - 20.428449724
33 C2 Val(2p) 0.974561423 - 0.152765066
34 C2 Ryd(4p) 0.008133824 - 1.383968107
35 C2 Ryd(3p) 0.000788718 - 0.655369619
36 C2 Ryd(5p) 0.000167099 - 2.895191615
37 C2 Val(2p) 0.901528574 - 0.159644518
38 C2 Ryd(4p) 0.015843736 - 1.407119458
39 C2 Ryd(3p) 0.000412146 - 0.640285007
40 C2 Ryd(5p) 0.000116453 - 3.113545852
41 C2 Val(2p) 0.909483189 - 0.096248886
42 C2 Ryd(4p) 0.001362258 - 0.879590871
43 C2 Ryd(3p) 0.000381341 - 0.501414685
44 C2 Ryd(5p) 0.000179393 - 2.799601109
45 C2 Ryd(4d) 0.001046390 - 3.702545069
46 C2 Ryd(3d) 0.000628102 - 2.677695604
47 C2 Ryd(4d) 0.000219802 - 3.314406935
48 C2 Ryd(3d) 0.000167701 - 1.608740916
49 C2 Ryd(4d) 0.001314246 - 3.328743523
50 C2 Ryd(3d) 0.000054195 - 1.683573290
51 C2 Ryd(4d) 0.001473875 - 3.604705954
52 C2 Ryd(3d) 0.000571925 - 2.456770085
53 C2 Ryd(4d) 0.000366472 - 3.524835597
54 C2 Ryd(3d) 0.000323429 - 2.023538430
55 C3 Cor(1S) 1.998932846 - -9.882623165
56 C3 Val(2S) 0.923670205 - 0.010235439
57 C3 Ryd(3S) 0.001872028 - 1.209813598
58 C3 Ryd(4S) 0.000078392 - 1.981564590
59 C3 Ryd(5S) 0.000004318 - 21.117418245
60 C3 Val(2p) 1.102273115 - 0.100248819
61 C3 Ryd(4p) 0.009190417 - 1.350318974
62 C3 Ryd(3p) 0.000163916 - 0.815523927
63 C3 Ryd(5p) 0.000113621 - 3.751148307
64 C3 Val(2p) 1.065555859 - 0.104958513
65 C3 Ryd(4p) 0.006919284 - 1.285704326
66 C3 Ryd(3p) 0.000222019 - 0.734147389
67 C3 Ryd(5p) 0.000185411 - 3.824293880
68 C3 Val(2p) 0.936423143 - 0.055901121
69 C3 Ryd(4p) 0.000816269 - 0.735069802
70 C3 Ryd(3p) 0.000426746 - 0.557271505
71 C3 Ryd(5p) 0.000030036 - 2.917474538
72 C3 Ryd(3d) 0.001184772 - 2.233437256
73 C3 Ryd(4d) 0.000686922 - 4.020911768
74 C3 Ryd(3d) 0.000803923 - 1.345371500
75 C3 Ryd(4d) 0.000068930 - 3.561358961
76 C3 Ryd(3d) 0.000251338 - 1.388635938
77 C3 Ryd(4d) 0.000274376 - 3.538321631
78 C3 Ryd(3d) 0.000955219 - 2.257762693
79 C3 Ryd(4d) 0.000717637 - 3.838063918
80 C3 Ryd(3d) 0.001152145 - 1.902609153
81 C3 Ryd(4d) 0.000078240 - 3.727933097
82 C4 Cor(1S) 1.999050026 - -9.874139188
83 C4 Val(2S) 0.947533814 - -0.009352508
84 C4 Ryd(3S) 0.001765848 - 1.139182281
85 C4 Ryd(4S) 0.000100616 - 1.299081009
86 C4 Ryd(5S) 0.000018611 - 21.610005061
87 C4 Val(2p) 1.087958214 - 0.100904363
88 C4 Ryd(4p) 0.004978145 - 1.187125924
89 C4 Ryd(3p) 0.000385183 - 0.756933159
90 C4 Ryd(5p) 0.000190064 - 3.705710540
91 C4 Val(2p) 1.169407457 - 0.090916139
92 C4 Ryd(4p) 0.007084348 - 1.027011747
93 C4 Ryd(3p) 0.000632561 - 0.708155645
94 C4 Ryd(5p) 0.000104134 - 3.665014985
95 C4 Val(2p) 0.978511327 - 0.041472112
96 C4 Ryd(4p) 0.003518778 - 0.618778019
97 C4 Ryd(3p) 0.000722040 - 0.484418456
98 C4 Ryd(5p) 0.000032600 - 2.964935653
99 C4 Ryd(3d) 0.000922665 - 2.206383991
100 C4 Ryd(4d) 0.000736333 - 3.875911493
101 C4 Ryd(3d) 0.000251260 - 1.427004858
102 C4 Ryd(4d) 0.000189412 - 3.320608728
103 C4 Ryd(3d) 0.000468482 - 1.379043953
104 C4 Ryd(4d) 0.000054640 - 3.284444011
105 C4 Ryd(3d) 0.000941953 - 2.170842341
106 C4 Ryd(4d) 0.000430674 - 3.820118642
107 C4 Ryd(3d) 0.001427805 - 1.854672013
108 C4 Ryd(4d) 0.000069635 - 3.590982048
109 C5 Cor(1S) 1.999138271 - -9.894857835
110 C5 Val(2S) 0.945014095 - -0.029322442
111 C5 Ryd(3S) 0.001121738 - 1.450528579
112 C5 Ryd(4S) 0.000129017 - 1.771145152
113 C5 Ryd(5S) 0.000008429 - 20.558373725
114 C5 Val(2p) 1.097609947 - 0.082278335
115 C5 Ryd(4p) 0.005421283 - 0.958862260
116 C5 Ryd(3p) 0.000471793 - 0.635747129
117 C5 Ryd(5p) 0.000201727 - 3.570195809
118 C5 Val(2p) 1.131508314 - 0.079505753
119 C5 Ryd(4p) 0.005942381 - 1.117299207
120 C5 Ryd(3p) 0.000390220 - 0.504707654
121 C5 Ryd(5p) 0.000104144 - 3.576013745
122 C5 Val(2p) 1.029215645 - 0.021260985
123 C5 Ryd(4p) 0.001902547 - 0.599270658
124 C5 Ryd(3p) 0.000472013 - 0.448741587
125 C5 Ryd(5p) 0.000031535 - 2.899044326
126 C5 Ryd(3d) 0.000701380 - 2.340797738
127 C5 Ryd(4d) 0.000796050 - 3.736115717
128 C5 Ryd(3d) 0.000269076 - 1.535116206
129 C5 Ryd(4d) 0.000153260 - 3.191405611
130 C5 Ryd(3d) 0.000211702 - 1.468874958
131 C5 Ryd(4d) 0.000134261 - 3.132923562
132 C5 Ryd(3d) 0.000722207 - 2.234015622
133 C5 Ryd(4d) 0.000554723 - 3.710787997
134 C5 Ryd(3d) 0.001309325 - 1.935371650
135 C5 Ryd(4d) 0.000087648 - 3.431736904
136 C6 Cor(1S) 1.999134601 - -9.897435900
137 C6 Val(2S) 0.944634162 - -0.034126916
138 C6 Ryd(3S) 0.001417937 - 1.055848611
139 C6 Ryd(4S) 0.000110163 - 2.651515185
140 C6 Ryd(5S) 0.000007699 - 20.213121437
141 C6 Val(2p) 1.157734759 - 0.074378252
142 C6 Ryd(4p) 0.006707874 - 1.160412004
143 C6 Ryd(3p) 0.000445938 - 0.605741570
144 C6 Ryd(5p) 0.000052207 - 3.481024391
145 C6 Val(2p) 1.069202811 - 0.074849474
146 C6 Ryd(4p) 0.005182994 - 0.819692890
147 C6 Ryd(3p) 0.000479713 - 0.736843402
148 C6 Ryd(5p) 0.000220639 - 3.487419115
149 C6 Val(2p) 1.056255254 - 0.016286796
150 C6 Ryd(4p) 0.002911897 - 0.574554286
151 C6 Ryd(3p) 0.000498508 - 0.466921984
152 C6 Ryd(5p) 0.000020065 - 2.876763202
153 C6 Ryd(3d) 0.000682819 - 2.101143862
154 C6 Ryd(4d) 0.000419229 - 3.671239492
155 C6 Ryd(3d) 0.000266966 - 1.412075034
156 C6 Ryd(4d) 0.000086012 - 3.128005630
157 C6 Ryd(3d) 0.000137357 - 1.527839001
158 C6 Ryd(4d) 0.000211610 - 3.218223452
159 C6 Ryd(3d) 0.000809709 - 2.329420321
160 C6 Ryd(4d) 0.000906581 - 3.732699450
161 C6 Ryd(3d) 0.001398531 - 1.885342408
162 C6 Ryd(4d) 0.000084714 - 3.430583034
163 C7 Cor(1S) 1.999146540 - -9.896943142
164 C7 Val(2S) 0.944484138 - -0.032266184
165 C7 Ryd(3S) 0.001166256 - 1.456140120
166 C7 Ryd(4S) 0.000110566 - 1.928066518
167 C7 Ryd(5S) 0.000006320 - 20.426145824
168 C7 Val(2p) 1.094359807 - 0.079370127
169 C7 Ryd(4p) 0.005393051 - 0.949399714
170 C7 Ryd(3p) 0.000480719 - 0.660978097
171 C7 Ryd(5p) 0.000181916 - 3.532978382
172 C7 Val(2p) 1.131913099 - 0.076133069
173 C7 Ryd(4p) 0.006101643 - 1.116679020
174 C7 Ryd(3p) 0.000392116 - 0.526869191
175 C7 Ryd(5p) 0.000100593 - 3.555042998
176 C7 Val(2p) 1.041744274 - 0.018432723
177 C7 Ryd(4p) 0.002305547 - 0.592537985
178 C7 Ryd(3p) 0.000474612 - 0.449483249
179 C7 Ryd(5p) 0.000044038 - 2.896016316
180 C7 Ryd(3d) 0.000686800 - 2.267092612
181 C7 Ryd(4d) 0.000778165 - 3.764368470
182 C7 Ryd(3d) 0.000341810 - 1.466371642
183 C7 Ryd(4d) 0.000164114 - 3.250297258
184 C7 Ryd(3d) 0.000211184 - 1.399862538
185 C7 Ryd(4d) 0.000142107 - 3.197455166
186 C7 Ryd(3d) 0.000735907 - 2.190736150
187 C7 Ryd(4d) 0.000553583 - 3.739059048
188 C7 Ryd(3d) 0.001366508 - 1.879665431
189 C7 Ryd(4d) 0.000081362 - 3.483556714
190 C8 Cor(1S) 1.999060328 - -9.885099262
191 C8 Val(2S) 0.940569049 - -0.016323499
192 C8 Ryd(4S) 0.001507300 - 1.124009547
193 C8 Ryd(3S) 0.000091194 - 1.073451583
194 C8 Ryd(5S) 0.000022093 - 21.840860680
195 C8 Val(2p) 1.088129152 - 0.089415096
196 C8 Ryd(4p) 0.003614373 - 1.164091660
197 C8 Ryd(3p) 0.000363384 - 0.709907569
198 C8 Ryd(5p) 0.000178663 - 3.604536680
199 C8 Val(2p) 1.153784549 - 0.088381164
200 C8 Ryd(4p) 0.006785468 - 1.066485859
201 C8 Ryd(3p) 0.000445361 - 0.680859012
202 C8 Ryd(5p) 0.000096664 - 3.639435704
203 C8 Val(2p) 0.997167764 - 0.031744093
204 C8 Ryd(4p) 0.001933697 - 0.628828267
205 C8 Ryd(3p) 0.000844834 - 0.467475719
206 C8 Ryd(5p) 0.000025840 - 2.956956108
207 C8 Ryd(3d) 0.000880558 - 2.194821371
208 C8 Ryd(4d) 0.000774090 - 3.836135364
209 C8 Ryd(3d) 0.000284797 - 1.460265598
210 C8 Ryd(4d) 0.000181927 - 3.284799484
211 C8 Ryd(3d) 0.000437240 - 1.413119390
212 C8 Ryd(4d) 0.000066494 - 3.246657567
213 C8 Ryd(3d) 0.000715285 - 2.248286468
214 C8 Ryd(4d) 0.000497279 - 3.788729082
215 C8 Ryd(3d) 0.001389883 - 1.880597164
216 C8 Ryd(4d) 0.000080807 - 3.552140281
217 H9 Val(1S) 0.799677708 - 0.187483914
218 H9 Ryd(2S) 0.000874171 - 1.377004199
219 H9 Ryd(3S) 0.000155987 - 2.001418182
220 H9 Ryd(2p) 0.000162640 - 2.835441590
221 H9 Ryd(2p) 0.000333036 - 2.992262064
222 H9 Ryd(2p) 0.000192097 - 2.085731885
223 H10 Val(1S) 0.816364946 - 0.158933319
224 H10 Ryd(2S) 0.000767334 - 1.219152529
225 H10 Ryd(3S) 0.000136303 - 2.124336130
226 H10 Ryd(2p) 0.000138984 - 2.767744672
227 H10 Ryd(2p) 0.000340356 - 2.915984793
228 H10 Ryd(2p) 0.000212961 - 2.037637484
229 H11 Val(1S) 0.816400539 - 0.156241554
230 H11 Ryd(2S) 0.000714488 - 1.175976898
231 H11 Ryd(3S) 0.000140097 - 2.105221214
232 H11 Ryd(2p) 0.000439067 - 3.000527588
233 H11 Ryd(2p) 0.000050786 - 2.658185996
234 H11 Ryd(2p) 0.000226119 - 2.036506907
235 H12 Val(1S) 0.816074500 - 0.162856355
236 H12 Ryd(2S) 0.000745526 - 1.223402098
237 H12 Ryd(3S) 0.000140296 - 2.118742683
238 H12 Ryd(2p) 0.000139777 - 2.762261588
239 H12 Ryd(2p) 0.000335717 - 2.925089372
240 H12 Ryd(2p) 0.000207397 - 2.039767765
241 H13 Val(1S) 0.765281549 - 0.221336435
242 H13 Ryd(2S) 0.001530011 - 1.472492900
243 H13 Ryd(3S) 0.000161599 - 1.913953356
244 H13 Ryd(2p) 0.000262620 - 2.868912803
245 H13 Ryd(2p) 0.000280331 - 2.979207063
246 H13 Ryd(2p) 0.000164418 - 2.101554369
247 O14 Cor(1S) 1.999796672 - -18.626540476
248 O14 Val(2S) 1.707562005 - -0.648656121
249 O14 Ryd(4S) 0.001213528 - 1.814412662
250 O14 Ryd(3S) 0.000176714 - 1.375632902
251 O14 Ryd(5S) 0.000000351 - 49.812797766
252 O14 Val(2p) 1.843922950 - -0.038784512
253 O14 Ryd(3p) 0.003606071 - 0.855272475
254 O14 Ryd(4p) 0.000071881 - 1.753666632
255 O14 Ryd(5p) 0.000012812 - 5.369881675
256 O14 Val(2p) 1.588996491 - -0.058563041
257 O14 Ryd(3p) 0.002066230 - 0.637215406
258 O14 Ryd(4p) 0.000218161 - 1.929110252
259 O14 Ryd(5p) 0.000066343 - 5.402548483
260 O14 Val(2p) 1.641609469 - -0.030271326
261 O14 Ryd(3p) 0.003275834 - 0.568907300
262 O14 Ryd(4p) 0.000145546 - 1.434364298
263 O14 Ryd(5p) 0.000006046 - 5.170048929
264 O14 Ryd(3d) 0.004563546 - 2.169859026
265 O14 Ryd(4d) 0.000041917 - 7.248279101
266 O14 Ryd(3d) 0.001022397 - 1.829400678
267 O14 Ryd(4d) 0.000016787 - 7.053781100
268 O14 Ryd(3d) 0.003293865 - 1.989921513
269 O14 Ryd(4d) 0.000029961 - 7.178174816
270 O14 Ryd(3d) 0.004761841 - 2.168167635
271 O14 Ryd(4d) 0.000051693 - 7.255997614
272 O14 Ryd(3d) 0.001636709 - 1.988184173
273 O14 Ryd(4d) 0.000009738 - 7.127314142
274 H15 Val(1S) 0.823273834 - 0.226297691
275 H15 Ryd(2S) 0.001857919 - 1.075577566
276 H15 Ryd(3S) 0.000141757 - 2.079258214
277 H15 Ryd(2p) 0.000336178 - 3.020579526
278 H15 Ryd(2p) 0.000095270 - 2.587495427
279 H15 Ryd(2p) 0.000352391 - 2.035146205
280 H16 Val(1S) 0.842410108 - 0.209882232
281 H16 Ryd(2S) 0.001234908 - 0.899674691
282 H16 Ryd(3S) 0.000139667 - 2.258123768
283 H16 Ryd(2p) 0.000179400 - 2.635748925
284 H16 Ryd(2p) 0.000290290 - 2.936067499
285 H16 Ryd(2p) 0.000276732 - 2.047628321

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(38.55%)p1.59(61.27%)d0.00(0.19%) 0.990189861 - 0.136571613
2 BD(1)C2(C1) 2s(39.88%)p1.51(60.07%)d0.00(0.05%) 1.032281127 - 0.102326806
3 BD(2)C1(C2) 1s(0.01%)p99.99(99.93%)d4.97(0.06%) 1.370788754 - 0.053714681
4 BD(2)C2(C1) 2s(0.03%)p99.99(99.89%)d3.27(0.08%) 0.910382586 - 0.094433663
5 BD(1)C1(H15) 1s(30.35%)p2.29(69.58%)d0.00(0.07%) 1.167774637 - 0.077058694
6 BD(1)H15(C1) 15s(99.96%)p0.00(0.04%) 0.823604082 - 0.229108855
7 BD(1)C1(H16) 1s(30.97%)p2.23(68.95%)d0.00(0.08%) 1.149657883 - 0.077053125
8 BD(1)H16(C1) 16s(99.96%)p0.00(0.04%) 0.842728176 - 0.212838784
9 BD(1)C2(C3) 2s(29.45%)p2.39(70.49%)d0.00(0.06%) 0.949011732 - 0.108511524
10 BD(1)C3(C2) 3s(32.37%)p2.09(67.59%)d0.00(0.04%) 1.098846936 - 0.045628118
11 BD(1)C2(O14) 2s(30.39%)p2.29(69.52%)d0.00(0.09%) 0.724622350 - 0.192452041
12 BD(1)O14(C2) 14s(38.80%)p1.57(60.80%)d0.01(0.39%) 1.282854192 - -0.232232449
13 BD(1)C3(C4) 3s(33.22%)p2.01(66.70%)d0.00(0.08%) 1.000702684 - 0.091993948
14 BD(1)C4(C3) 4s(35.44%)p1.82(64.44%)d0.00(0.12%) 0.992887205 - 0.093893227
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.936536773 - 0.057360443
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.04%) 0.979284834 - 0.041163800
17 BD(1)C3(C8) 3s(34.36%)p1.91(65.56%)d0.00(0.07%) 0.996859140 - 0.088595804
18 BD(1)C8(C3) 8s(36.23%)p1.76(63.66%)d0.00(0.11%) 1.001560640 - 0.084523674
19 BD(1)C4(C5) 4s(35.76%)p1.79(64.13%)d0.00(0.11%) 0.988505157 - 0.085833964
20 BD(1)C5(C4) 5s(36.48%)p1.74(63.42%)d0.00(0.10%) 1.006774911 - 0.075794009
21 BD(1)C4(H13) 4s(28.69%)p2.48(71.27%)d0.00(0.04%) 1.230341614 - 0.020702121
22 BD(1)H13(C4) 13s(99.95%)p0.00(0.05%) 0.765651062 - 0.224960905
23 BD(1)C5(C6) 5s(35.84%)p1.79(64.05%)d0.00(0.11%) 0.994742868 - 0.070586452
24 BD(1)C6(C5) 6s(36.03%)p1.77(63.85%)d0.00(0.12%) 1.001622759 - 0.068134114
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.030210703 - 0.020201306
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.057838019 - 0.014374901
27 BD(1)C5(H12) 5s(27.56%)p2.63(72.40%)d0.00(0.04%) 1.180020800 - 0.005389743
28 BD(1)H12(C5) 12s(99.96%)p0.00(0.04%) 0.816442862 - 0.165058444
29 BD(1)C6(C7) 6s(35.81%)p1.79(64.08%)d0.00(0.11%) 0.998625765 - 0.067526687
30 BD(1)C7(C6) 7s(35.87%)p1.79(64.02%)d0.00(0.11%) 0.997007964 - 0.066880118
31 BD(1)C6(H11) 6s(28.04%)p2.57(71.92%)d0.00(0.04%) 1.179058731 - -0.000608912
32 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.816784622 - 0.158394009
33 BD(1)C7(C8) 7s(36.43%)p1.74(63.46%)d0.00(0.11%) 1.002330739 - 0.073253459
34 BD(1)C8(C7) 8s(35.88%)p1.78(64.02%)d0.00(0.11%) 0.993119300 - 0.078487630
35 BD(2)C7(C8) 7s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.042902872 - 0.016578100
36 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.997360936 - 0.031675654
37 BD(1)C7(H10) 7s(27.58%)p2.62(72.38%)d0.00(0.04%) 1.178858934 - 0.002624173
38 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.816738427 - 0.161101929
39 BD(1)C8(H9) 8s(27.76%)p2.60(72.20%)d0.00(0.04%) 1.194404354 - 0.015880678
40 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.800044704 - 0.189985348
41 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999187564 - -9.820943872
42 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999024226 - -9.905737829
43 CR(1)C3 s(100.00%) 1.998934220 - -9.882771761
44 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999052310 - -9.874392253
45 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999141147 - -9.895140256
46 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999137761 - -9.897705396
47 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999149431 - -9.897215339
48 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999062723 - -9.885388483
49 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999795409 - -18.627660158
50 LP(1)O14 s(61.10%)p0.64(38.84%)d0.00(0.07%) 1.977113816 - -0.475286716
51 LP(2)O14 s(0.08%)p99.99(99.69%)d3.00(0.24%) 1.893116820 - -0.038062072
52 LP(3)O14 s(0.00%)p1.00(99.75%)d0.00(0.25%) 1.645986145 - -0.032654275
53 RY*(1)C1 s(0.02%)p99.99(94.88%)d99.99(5.11%) 0.004241816 - 0.489138626
54 RY*(2)C1 s(3.87%)p23.26(90.10%)d1.55(6.02%) 0.002794614 - 1.244099070
55 RY*(3)C1 s(23.67%)p3.20(75.86%)d0.02(0.47%) 0.000820044 - 0.921969727
56 RY*(4)C1 s(7.18%)p6.33(45.47%)d6.59(47.34%) 0.000543886 - 1.061031429
57 RY*(5)C1 s(13.60%)p3.15(42.79%)d3.21(43.60%) 0.000214078 - 2.793580505
58 RY*(6)C1 s(22.15%)p2.17(48.10%)d1.34(29.75%) 0.000151611 - 1.318066280
59 RY*(7)C1 s(0.99%)p7.15(7.09%)d92.72(91.92%) 0.000159854 - 0.958460888
60 RY*(8)C1 s(5.20%)p6.15(31.95%)d12.09(62.86%) 0.000067431 - 1.522889208
61 RY*(9)C1 s(18.21%)p2.49(45.35%)d2.00(36.44%) 0.000038332 - 2.994258247
62 RY*(10)C1 s(11.60%)p3.89(45.07%)d3.74(43.33%) 0.000014760 - 3.466578089
63 RY*(11)C1 s(0.10%)p99.99(99.02%)d8.36(0.87%) 0.000003202 - 0.722694947
64 RY*(12)C1 s(2.94%)p17.35(50.94%)d15.71(46.13%) 0.000011056 - 1.691301725
65 RY*(13)C1 s(90.91%)p0.07(6.52%)d0.03(2.57%) 0.000001463 - 19.792787431
66 RY*(14)C1 s(4.95%)p1.44(7.13%)d17.76(87.92%) 0.000001038 - 3.582192568
67 RY*(15)C1 s(0.06%)p99.99(95.60%)d73.34(4.34%) 0.000000242 - 2.832865584
68 RY*(16)C1 s(0.04%)p31.11(1.11%)d99.99(98.86%) 0.000000147 - 3.500188278
69 RY*(17)C1 s(0.06%)p43.79(2.50%)d99.99(97.45%) 0.000000517 - 1.554076526
70 RY*(18)C1 s(0.10%)p3.66(0.38%)d99.99(99.51%) 0.000000315 - 3.178759491
71 RY*(19)C1 s(10.46%)p6.89(72.12%)d1.67(17.42%) 0.000006066 - 2.694539036
72 RY*(20)C1 s(13.14%)p1.19(15.58%)d5.42(71.28%) 0.000005041 - 2.924656127
73 RY*(21)C1 s(70.35%)p0.30(21.25%)d0.12(8.41%) 0.000003492 - 1.711241035
74 RY*(22)C1 s(0.53%)p2.78(1.47%)d99.99(98.00%) 0.000001337 - 3.668427576
75 RY*(1)C2 s(6.31%)p14.69(92.64%)d0.17(1.05%) 0.015732809 - 1.312913117
76 RY*(2)C2 s(0.74%)p99.99(91.69%)d10.31(7.58%) 0.006020881 - 1.651021788
77 RY*(3)C2 s(9.74%)p3.03(29.50%)d6.24(60.76%) 0.002183607 - 2.457547439
78 RY*(4)C2 s(0.60%)p17.70(10.61%)d99.99(88.79%) 0.002012547 - 2.960525886
79 RY*(5)C2 s(36.61%)p0.48(17.44%)d1.26(45.95%) 0.001144463 - 2.240843033
80 RY*(6)C2 s(3.71%)p16.97(62.97%)d8.98(33.32%) 0.000644682 - 1.569918345
81 RY*(7)C2 s(19.71%)p1.39(27.48%)d2.68(52.81%) 0.000450664 - 2.291862324
82 RY*(8)C2 s(13.48%)p0.73(9.89%)d5.68(76.63%) 0.000350381 - 2.305375845
83 RY*(9)C2 s(5.34%)p11.37(60.71%)d6.36(33.95%) 0.000180639 - 2.520926050
84 RY*(10)C2 s(10.49%)p1.61(16.90%)d6.92(72.61%) 0.000116734 - 1.926353914
85 RY*(11)C2 s(32.24%)p1.17(37.79%)d0.93(29.96%) 0.000073731 - 2.452349208
86 RY*(12)C2 s(27.83%)p0.81(22.66%)d1.78(49.51%) 0.000028722 - 4.844534872
87 RY*(13)C2 s(5.57%)p7.09(39.51%)d9.85(54.91%) 0.000027093 - 2.171380903
88 RY*(14)C2 s(1.02%)p8.50(8.68%)d88.45(90.30%) 0.000018087 - 1.653233598
89 RY*(15)C2 s(1.41%)p19.59(27.71%)d50.13(70.88%) 0.000004787 - 2.637227233
90 RY*(16)C2 s(0.22%)p15.21(3.32%)d99.99(96.46%) 0.000002066 - 1.876343155
91 RY*(17)C2 s(93.63%)p0.02(2.11%)d0.05(4.26%) 0.000000903 - 17.816640808
92 RY*(18)C2 s(0.05%)p99.99(97.31%)d52.91(2.64%) 0.000001766 - 0.540875501
93 RY*(19)C2 s(0.16%)p99.99(89.65%)d61.93(10.18%) 0.000000213 - 2.923730959
94 RY*(20)C2 s(25.29%)p2.18(55.02%)d0.78(19.69%) 0.000004250 - 2.457161101
95 RY*(21)C2 s(4.20%)p0.72(3.04%)d22.06(92.75%) 0.000002216 - 3.807098940
96 RY*(22)C2 s(1.91%)p48.92(93.38%)d2.47(4.71%) 0.000006251 - 2.297934364
97 RY*(1)C3 s(0.10%)p99.99(95.77%)d42.67(4.13%) 0.008564990 - 1.384866396
98 RY*(2)C3 s(3.87%)p23.67(91.50%)d1.20(4.64%) 0.006377695 - 1.322386264
99 RY*(3)C3 s(39.42%)p0.65(25.67%)d0.89(34.90%) 0.001677889 - 1.269466023
100 RY*(4)C3 s(11.90%)p2.94(34.96%)d4.47(53.14%) 0.001260973 - 1.548777886
101 RY*(5)C3 s(29.60%)p0.44(12.99%)d1.94(57.42%) 0.000872624 - 1.715350493
102 RY*(6)C3 s(1.46%)p10.48(15.26%)d57.21(83.29%) 0.000784201 - 2.725895093
103 RY*(7)C3 s(0.25%)p99.99(27.14%)d99.99(72.61%) 0.000464167 - 1.933143925
104 RY*(8)C3 s(0.09%)p41.29(3.63%)d99.99(96.28%) 0.000333091 - 3.240271531
105 RY*(9)C3 s(0.28%)p99.99(37.72%)d99.99(62.00%) 0.000252223 - 2.528415224
106 RY*(10)C3 s(6.11%)p5.82(35.58%)d9.55(58.31%) 0.000183455 - 2.459736396
107 RY*(11)C3 s(1.38%)p36.89(51.07%)d34.35(47.55%) 0.000122612 - 1.983453811
108 RY*(12)C3 s(27.77%)p0.36(9.92%)d2.24(62.31%) 0.000076106 - 2.823415252
109 RY*(13)C3 s(2.31%)p22.29(51.44%)d20.04(46.26%) 0.000058430 - 2.256974867
110 RY*(14)C3 s(60.56%)p0.12(7.18%)d0.53(32.26%) 0.000048530 - 2.201678095
111 RY*(15)C3 s(5.80%)p12.29(71.34%)d3.94(22.86%) 0.000050041 - 3.096057369
112 RY*(16)C3 s(1.27%)p38.81(49.48%)d38.63(49.24%) 0.000030432 - 3.600098335
113 RY*(17)C3 s(4.01%)p19.59(78.62%)d4.33(17.36%) 0.000010550 - 1.293746219
114 RY*(18)C3 s(0.00%)p1.00(99.53%)d0.00(0.46%) 0.000000324 - 2.985255624
115 RY*(19)C3 s(97.25%)p0.01(0.74%)d0.02(2.01%) 0.000001446 - 20.335639517
116 RY*(20)C3 s(0.08%)p54.59(4.11%)d99.99(95.81%) 0.000000054 - 3.021237476
117 RY*(21)C3 s(0.64%)p99.99(96.27%)d4.80(3.09%) 0.000000418 - 0.760631763
118 RY*(22)C3 s(5.89%)p0.05(0.28%)d15.93(93.83%) 0.000001124 - 3.595571615
119 RY*(1)C4 s(1.75%)p52.68(92.38%)d3.34(5.86%) 0.007546980 - 1.429666288
120 RY*(2)C4 s(0.19%)p99.99(96.01%)d20.47(3.80%) 0.003474738 - 0.512891483
121 RY*(3)C4 s(1.05%)p88.59(92.62%)d6.06(6.34%) 0.002984634 - 1.167269416
122 RY*(4)C4 s(55.52%)p0.11(6.38%)d0.69(38.10%) 0.001099301 - 1.593715824
123 RY*(5)C4 s(13.33%)p3.06(40.81%)d3.44(45.87%) 0.000615187 - 2.273427674
124 RY*(6)C4 s(7.70%)p5.02(38.64%)d6.97(53.67%) 0.000473145 - 1.619672445
125 RY*(7)C4 s(1.26%)p13.96(17.55%)d64.59(81.19%) 0.000434652 - 2.103999488
126 RY*(8)C4 s(0.05%)p99.99(13.82%)d99.99(86.13%) 0.000204330 - 2.168130421
127 RY*(9)C4 s(11.47%)p3.25(37.32%)d4.46(51.21%) 0.000213684 - 1.514443789
128 RY*(10)C4 s(32.27%)p1.20(38.82%)d0.90(28.91%) 0.000127782 - 2.672541036
129 RY*(11)C4 s(2.27%)p18.79(42.61%)d24.31(55.12%) 0.000073676 - 2.381672545
130 RY*(12)C4 s(34.23%)p0.93(31.77%)d0.99(34.00%) 0.000049038 - 2.970665066
131 RY*(13)C4 s(0.18%)p99.99(43.18%)d99.99(56.64%) 0.000056995 - 1.077155565
132 RY*(14)C4 s(28.24%)p0.22(6.31%)d2.32(65.45%) 0.000012180 - 2.794437333
133 RY*(15)C4 s(5.82%)p5.79(33.74%)d10.38(60.44%) 0.000015609 - 3.091798623
134 RY*(16)C4 s(4.42%)p17.87(79.08%)d3.73(16.50%) 0.000018541 - 3.129818826
135 RY*(17)C4 s(0.08%)p99.99(96.92%)d38.31(3.00%) 0.000000096 - 3.018021604
136 RY*(18)C4 s(0.01%)p1.00(0.67%)d99.99(99.33%) 0.000000016 - 3.381136999
137 RY*(19)C4 s(8.07%)p6.31(50.91%)d5.08(41.02%) 0.000009144 - 2.955454811
138 RY*(20)C4 s(88.91%)p0.06(5.74%)d0.06(5.35%) 0.000002524 - 19.335637729
139 RY*(21)C4 s(0.03%)p99.99(31.92%)d99.99(68.05%) 0.000000181 - 1.293301238
140 RY*(22)C4 s(3.28%)p0.92(3.01%)d28.57(93.71%) 0.000003073 - 3.594106418
141 RY*(1)C5 s(0.34%)p99.99(88.29%)d33.32(11.36%) 0.006556460 - 1.374607317
142 RY*(2)C5 s(0.12%)p99.99(99.30%)d4.60(0.57%) 0.002246749 - 1.447510775
143 RY*(3)C5 s(0.18%)p99.99(86.84%)d71.37(12.97%) 0.001370922 - 0.592531065
144 RY*(4)C5 s(47.06%)p0.39(18.27%)d0.74(34.67%) 0.000844313 - 1.773849377
145 RY*(5)C5 s(8.94%)p4.19(37.42%)d6.00(53.64%) 0.000608405 - 1.781980272
146 RY*(6)C5 s(0.18%)p5.70(1.03%)d99.99(98.79%) 0.000463967 - 2.747433260
147 RY*(7)C5 s(57.36%)p0.38(21.89%)d0.36(20.75%) 0.000210915 - 2.264663987
148 RY*(8)C5 s(3.17%)p10.93(34.61%)d19.65(62.22%) 0.000113461 - 1.602210957
149 RY*(9)C5 s(20.17%)p0.22(4.51%)d3.73(75.32%) 0.000111587 - 2.146771934
150 RY*(10)C5 s(6.40%)p8.03(51.38%)d6.60(42.22%) 0.000067387 - 2.558825088
151 RY*(11)C5 s(3.68%)p19.00(69.89%)d7.19(26.43%) 0.000041066 - 2.082383215
152 RY*(12)C5 s(17.90%)p2.15(38.53%)d2.43(43.56%) 0.000042637 - 2.007129175
153 RY*(13)C5 s(98.77%)p0.01(0.74%)d0.00(0.49%) 0.000004346 - 20.431724960
154 RY*(14)C5 s(3.74%)p5.79(21.67%)d19.94(74.59%) 0.000013616 - 3.005440112
155 RY*(15)C5 s(3.77%)p16.38(61.78%)d9.13(34.45%) 0.000011536 - 2.787645959
156 RY*(16)C5 s(16.59%)p2.43(40.28%)d2.60(43.12%) 0.000009257 - 2.335023557
157 RY*(17)C5 s(0.02%)p99.99(9.80%)d99.99(90.18%) 0.000001022 - 1.459382553
158 RY*(18)C5 s(5.75%)p6.57(37.76%)d9.82(56.49%) 0.000010305 - 2.224005220
159 RY*(19)C5 s(0.02%)p25.63(0.45%)d99.99(99.53%) 0.000000186 - 3.045473620
160 RY*(20)C5 s(0.00%)p1.00(78.05%)d0.28(21.94%) 0.000001202 - 0.796606248
161 RY*(21)C5 s(0.03%)p99.99(96.08%)d99.99(3.89%) 0.000000688 - 2.920574638
162 RY*(22)C5 s(5.93%)p0.27(1.57%)d15.61(92.50%) 0.000002274 - 3.403336049
163 RY*(1)C6 s(1.32%)p68.40(90.14%)d6.48(8.55%) 0.006675964 - 1.395816276
164 RY*(2)C6 s(0.03%)p99.99(99.17%)d26.48(0.80%) 0.002225584 - 1.430600788
165 RY*(3)C6 s(0.17%)p99.99(88.14%)d66.79(11.69%) 0.002117077 - 0.485420240
166 RY*(4)C6 s(51.27%)p0.06(2.82%)d0.90(45.91%) 0.001185735 - 1.674817691
167 RY*(5)C6 s(0.02%)p99.99(51.01%)d99.99(48.97%) 0.000649412 - 1.513130278
168 RY*(6)C6 s(0.01%)p1.00(0.09%)d99.99(99.90%) 0.000400452 - 3.357063451
169 RY*(7)C6 s(51.06%)p0.50(25.37%)d0.46(23.57%) 0.000189769 - 2.310459221
170 RY*(8)C6 s(35.33%)p0.09(3.21%)d1.74(61.46%) 0.000116690 - 1.646224577
171 RY*(9)C6 s(0.05%)p99.99(80.19%)d99.99(19.75%) 0.000059048 - 2.717062793
172 RY*(10)C6 s(16.43%)p4.03(66.26%)d1.05(17.31%) 0.000042493 - 1.740188525
173 RY*(11)C6 s(0.19%)p79.03(14.70%)d99.99(85.11%) 0.000031957 - 2.820642375
174 RY*(12)C6 s(15.06%)p1.01(15.21%)d4.63(69.74%) 0.000019801 - 1.984117437
175 RY*(13)C6 s(4.96%)p16.75(83.10%)d2.40(11.93%) 0.000002512 - 2.730197970
176 RY*(14)C6 s(0.02%)p99.99(54.63%)d99.99(45.36%) 0.000002638 - 2.299820154
177 RY*(15)C6 s(0.74%)p17.62(12.96%)d99.99(86.31%) 0.000007095 - 1.376182468
178 RY*(16)C6 s(0.14%)p11.42(1.58%)d99.99(98.28%) 0.000002119 - 3.156512392
179 RY*(17)C6 s(0.05%)p4.24(0.21%)d99.99(99.73%) 0.000000663 - 1.374544920
180 RY*(18)C6 s(94.75%)p0.05(5.08%)d0.00(0.18%) 0.000001387 - 20.621893614
181 RY*(19)C6 s(0.10%)p99.99(99.44%)d4.79(0.46%) 0.000001199 - 0.597811243
182 RY*(20)C6 s(27.81%)p0.22(6.08%)d2.38(66.11%) 0.000003893 - 2.794310193
183 RY*(21)C6 s(0.03%)p99.99(99.87%)d4.17(0.11%) 0.000000505 - 2.899650786
184 RY*(22)C6 s(0.61%)p1.47(0.89%)d99.99(98.50%) 0.000001720 - 3.622192680
185 RY*(1)C7 s(0.44%)p99.99(88.79%)d24.44(10.77%) 0.006657809 - 1.372120560
186 RY*(2)C7 s(0.34%)p99.99(99.20%)d1.36(0.46%) 0.002199766 - 1.430814632
187 RY*(3)C7 s(0.38%)p99.99(90.59%)d23.84(9.03%) 0.001594432 - 0.524706600
188 RY*(4)C7 s(55.55%)p0.16(9.01%)d0.64(35.45%) 0.000865051 - 1.812381885
189 RY*(5)C7 s(1.81%)p25.54(46.13%)d28.82(52.07%) 0.000622044 - 1.611973996
190 RY*(6)C7 s(0.05%)p82.81(4.22%)d99.99(95.73%) 0.000525950 - 2.310188415
191 RY*(7)C7 s(3.11%)p6.78(21.09%)d24.37(75.80%) 0.000213704 - 2.117645818
192 RY*(8)C7 s(48.31%)p0.37(17.64%)d0.70(34.05%) 0.000180206 - 2.548893872
193 RY*(9)C7 s(8.86%)p2.79(24.71%)d7.50(66.43%) 0.000121225 - 2.174330191
194 RY*(10)C7 s(17.41%)p3.13(54.58%)d1.61(28.01%) 0.000084440 - 1.903123177
195 RY*(11)C7 s(29.94%)p0.65(19.33%)d1.69(50.72%) 0.000059945 - 1.800311521
196 RY*(12)C7 s(17.88%)p2.30(41.17%)d2.29(40.96%) 0.000024413 - 2.274921869
197 RY*(13)C7 s(0.35%)p40.96(14.49%)d99.99(85.16%) 0.000021707 - 3.353960099
198 RY*(14)C7 s(12.49%)p1.63(20.30%)d5.38(67.20%) 0.000015604 - 2.843852407
199 RY*(15)C7 s(2.77%)p25.78(71.43%)d9.31(25.80%) 0.000021253 - 2.548235356
200 RY*(16)C7 s(0.04%)p99.99(96.31%)d84.77(3.65%) 0.000000188 - 2.920644459
201 RY*(17)C7 s(0.07%)p99.99(8.54%)d99.99(91.39%) 0.000000412 - 1.671515429
202 RY*(18)C7 s(0.00%)p1.00(1.00%)d99.02(99.00%) 0.000000182 - 2.857743554
203 RY*(19)C7 s(89.12%)p0.05(4.09%)d0.08(6.79%) 0.000000767 - 19.250754024
204 RY*(20)C7 s(5.99%)p13.92(83.38%)d1.77(10.63%) 0.000006734 - 3.195363603
205 RY*(21)C7 s(0.00%)p1.00(81.54%)d0.23(18.45%) 0.000000154 - 0.747857390
206 RY*(22)C7 s(5.20%)p0.50(2.61%)d17.72(92.19%) 0.000000846 - 3.440069668
207 RY*(1)C8 s(1.98%)p46.14(91.44%)d3.32(6.58%) 0.006860687 - 1.404256865
208 RY*(2)C8 s(3.64%)p24.24(88.17%)d2.25(8.19%) 0.002366943 - 0.708442387
209 RY*(3)C8 s(0.12%)p99.99(95.43%)d37.07(4.45%) 0.001870098 - 1.347959071
210 RY*(4)C8 s(43.06%)p0.14(5.88%)d1.19(51.06%) 0.001163016 - 1.803447689
211 RY*(5)C8 s(21.22%)p1.86(39.41%)d1.86(39.37%) 0.000555840 - 1.684504966
212 RY*(6)C8 s(1.53%)p11.94(18.32%)d52.23(80.15%) 0.000496547 - 2.359616400
213 RY*(7)C8 s(12.45%)p1.69(21.08%)d5.34(66.46%) 0.000332829 - 1.814021110
214 RY*(8)C8 s(6.33%)p2.26(14.34%)d12.53(79.33%) 0.000181205 - 1.825220794
215 RY*(9)C8 s(1.87%)p12.23(22.88%)d40.22(75.25%) 0.000139410 - 1.790479491
216 RY*(10)C8 s(38.96%)p0.95(37.17%)d0.61(23.88%) 0.000136298 - 2.346212356
217 RY*(11)C8 s(9.80%)p5.32(52.20%)d3.88(38.00%) 0.000110328 - 1.237576509
218 RY*(12)C8 s(10.46%)p4.55(47.63%)d4.00(41.91%) 0.000077450 - 3.229185430
219 RY*(13)C8 s(9.19%)p5.67(52.10%)d4.21(38.71%) 0.000054628 - 1.985627271
220 RY*(14)C8 s(38.04%)p0.56(21.24%)d1.07(40.72%) 0.000024077 - 1.695840181
221 RY*(15)C8 s(1.68%)p41.80(70.35%)d16.61(27.96%) 0.000020759 - 2.654844795
222 RY*(16)C8 s(3.61%)p13.64(49.28%)d13.03(47.10%) 0.000020877 - 3.357989493
223 RY*(17)C8 s(2.10%)p19.50(40.85%)d27.23(57.06%) 0.000002263 - 2.358786918
224 RY*(18)C8 s(0.13%)p12.28(1.62%)d99.99(98.25%) 0.000000261 - 3.318435994
225 RY*(19)C8 s(0.54%)p47.56(25.63%)d99.99(73.84%) 0.000000728 - 1.835076213
226 RY*(20)C8 s(0.01%)p1.00(98.20%)d0.02(1.79%) 0.000000125 - 2.986021004
227 RY*(21)C8 s(93.27%)p0.05(4.46%)d0.02(2.26%) 0.000003188 - 20.455540240
228 RY*(22)C8 s(0.13%)p19.59(2.50%)d99.99(97.38%) 0.000002566 - 3.646303417
229 RY*(1)H9 s(99.55%)p0.00(0.45%) 0.000879348 - 1.402626968
230 RY*(2)H9 s(6.04%)p15.55(93.96%) 0.000193953 - 2.074649194
231 RY*(3)H9 s(88.36%)p0.13(11.64%) 0.000160430 - 2.157955202
232 RY*(4)H9 s(1.85%)p52.93(98.15%) 0.000076172 - 2.760404752
233 RY*(5)H9 s(4.23%)p22.61(95.77%) 0.000041032 - 2.893720368
234 RY*(1)H10 s(99.66%)p0.00(0.34%) 0.000770530 - 1.255967907
235 RY*(2)H10 s(0.05%)p99.99(99.95%) 0.000212622 - 2.035474849
236 RY*(3)H10 s(93.94%)p0.06(6.06%) 0.000143023 - 2.255008981
237 RY*(4)H10 s(5.18%)p18.29(94.82%) 0.000043567 - 2.791773681
238 RY*(5)H10 s(1.21%)p81.63(98.79%) 0.000052714 - 2.724461581
239 RY*(1)H11 s(99.28%)p0.01(0.72%) 0.000719669 - 1.239689290
240 RY*(2)H11 s(0.01%)p1.00(99.99%) 0.000226464 - 2.035126889
241 RY*(3)H11 s(94.82%)p0.05(5.18%) 0.000146130 - 2.227929406
242 RY*(4)H11 s(0.01%)p1.00(99.99%) 0.000050414 - 2.659474466
243 RY*(5)H11 s(5.93%)p15.87(94.07%) 0.000043796 - 2.812046099
244 RY*(1)H12 s(99.63%)p0.00(0.37%) 0.000749017 - 1.262654294
245 RY*(2)H12 s(0.04%)p99.99(99.96%) 0.000207079 - 2.037939997
246 RY*(3)H12 s(94.24%)p0.06(5.76%) 0.000146995 - 2.247557150
247 RY*(4)H12 s(0.12%)p99.99(99.88%) 0.000056367 - 2.684659267
248 RY*(5)H12 s(6.01%)p15.64(93.99%) 0.000040895 - 2.834250708
249 RY*(1)H13 s(98.11%)p0.02(1.89%) 0.001567761 - 1.516916304
250 RY*(2)H13 s(80.80%)p0.24(19.20%) 0.000182020 - 2.212581073
251 RY*(3)H13 s(5.14%)p18.45(94.86%) 0.000163449 - 2.120467556
252 RY*(4)H13 s(3.29%)p29.41(96.71%) 0.000073091 - 2.741571761
253 RY*(5)H13 s(12.70%)p6.87(87.30%) 0.000043146 - 2.740959327
254 RY*(1)O14 s(12.75%)p6.77(86.25%)d0.08(1.00%) 0.004647188 - 1.017642831
255 RY*(2)O14 s(0.31%)p99.99(97.02%)d8.73(2.68%) 0.003357846 - 0.643062899
256 RY*(3)O14 s(64.48%)p0.39(25.33%)d0.16(10.18%) 0.000517107 - 1.899554009
257 RY*(4)O14 s(2.31%)p39.89(92.30%)d2.33(5.38%) 0.000435745 - 0.960323377
258 RY*(5)O14 s(4.47%)p7.23(32.30%)d14.16(63.23%) 0.000113485 - 2.483742370
259 RY*(6)O14 s(3.23%)p18.13(58.57%)d11.83(38.21%) 0.000083771 - 2.728267573
260 RY*(7)O14 s(1.84%)p5.94(10.90%)d47.54(87.27%) 0.000049485 - 2.096840050
261 RY*(8)O14 s(1.44%)p10.27(14.75%)d58.32(83.81%) 0.000044635 - 2.339429739
262 RY*(9)O14 s(14.39%)p4.19(60.29%)d1.76(25.33%) 0.000034117 - 3.083612489
263 RY*(10)O14 s(0.14%)p99.99(98.93%)d6.67(0.93%) 0.000004406 - 5.382475585
264 RY*(11)O14 s(0.08%)p99.99(99.06%)d10.15(0.86%) 0.000002213 - 1.454332483
265 RY*(12)O14 s(0.00%)p1.00(99.32%)d0.01(0.68%) 0.000000083 - 5.148564387
266 RY*(13)O14 s(85.47%)p0.07(6.03%)d0.10(8.51%) 0.000003144 - 1.379976664
267 RY*(14)O14 s(0.52%)p3.60(1.86%)d99.99(97.63%) 0.000000602 - 6.729201471
268 RY*(15)O14 s(5.92%)p12.39(73.43%)d3.48(20.65%) 0.000009131 - 1.855610585
269 RY*(16)O14 s(0.01%)p30.80(0.41%)d99.99(99.57%) 0.000000199 - 6.945462687
270 RY*(17)O14 s(0.19%)p8.23(1.60%)d99.99(98.20%) 0.000000299 - 2.042638669
271 RY*(18)O14 s(0.02%)p57.31(1.14%)d99.99(98.84%) 0.000000283 - 7.071594056
272 RY*(19)O14 s(99.77%)p0.00(0.18%)d0.00(0.05%) 0.000000034 - 49.790189813
273 RY*(20)O14 s(0.34%)p2.32(0.78%)d99.99(98.88%) 0.000000381 - 7.041590859
274 RY*(21)O14 s(2.18%)p17.66(38.51%)d27.19(59.31%) 0.000004809 - 3.038209978
275 RY*(22)O14 s(0.16%)p12.31(1.97%)d99.99(97.87%) 0.000000211 - 7.003696197
276 RY*(1)H15 s(99.10%)p0.01(0.90%) 0.001877733 - 1.065867511
277 RY*(2)H15 s(0.22%)p99.99(99.78%) 0.000356939 - 2.027005742
278 RY*(3)H15 s(95.54%)p0.05(4.46%) 0.000146113 - 2.202710598
279 RY*(4)H15 s(2.54%)p38.39(97.46%) 0.000042690 - 2.603298592
280 RY*(5)H15 s(2.64%)p36.86(97.36%) 0.000029792 - 2.896363330
281 RY*(1)H16 s(99.77%)p0.00(0.23%) 0.001241756 - 0.912281579
282 RY*(2)H16 s(3.30%)p29.27(96.70%) 0.000280319 - 2.042161594
283 RY*(3)H16 s(92.17%)p0.08(7.83%) 0.000137414 - 2.316749467
284 RY*(4)H16 s(3.53%)p27.29(96.47%) 0.000105795 - 2.566253128
285 RY*(5)H16 s(1.26%)p78.51(98.74%) 0.000037645 - 2.936840883

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 649, 650 1.986983283 - -0.514801141
2 BD(2)C1-C2 651, 652 1.920266075 - -0.066634136
3 BD(1)C1-H15 653, 654 1.984766449 - -0.321279652
4 BD(1)C1-H16 655, 656 1.984003611 - -0.333297221
5 BD(1)C2-C3 657, 658 1.969506476 - -0.433775538
6 BD(1)C2-O14 659, 660 1.992544089 - -0.769244523
7 BD(1)C3-C4 661, 662 1.972586640 - -0.531446505
8 BD(2)C3-C4 663, 664 1.588161308 - -0.091545161
9 BD(1)C3-C8 665, 666 1.975221235 - -0.542390841
10 BD(1)C4-C5 667, 668 1.978604796 - -0.556694629
11 BD(1)C4-H13 669, 670 1.975875888 - -0.352653617
12 BD(1)C5-C6 671, 672 1.978325691 - -0.564416624
13 BD(2)C5-C6 673, 674 1.707998406 - -0.122471644
14 BD(1)C5-H12 675, 676 1.980137268 - -0.385247193
15 BD(1)C6-C7 677, 678 1.978024468 - -0.563543766
16 BD(1)C6-H11 679, 680 1.980669172 - -0.392645214
17 BD(1)C7-C8 681, 682 1.978227371 - -0.561657774
18 BD(2)C7-C8 683, 684 1.698728426 - -0.117389015
19 BD(1)C7-H10 685, 686 1.980040790 - -0.388191922
20 BD(1)C8-H9 687, 688 1.977438516 - -0.372029564
21 CR(1)C1 689 1.999187564 - -9.820943872
22 CR(1)C2 690 1.999024226 - -9.905737829
23 CR(1)C3 691 1.998934220 - -9.882771761
24 CR(1)C4 692 1.999052310 - -9.874392253
25 CR(1)C5 693 1.999141147 - -9.895140256
26 CR(1)C6 694 1.999137761 - -9.897705396
27 CR(1)C7 695 1.999149431 - -9.897215339
28 CR(1)C8 696 1.999062723 - -9.885388483
29 CR(1)O14 697 1.999795409 - -18.627660158
30 LP(1)O14 698 1.977113816 - -0.475286716
31 LP(2)O14 699 1.893116820 - -0.038062072
32 LP(3)O14 700 1.645986145 - -0.032654275
33 RY*(1)C1 701 0.004241816 - 0.489138626
34 RY*(2)C1 702 0.002794614 - 1.244099070
35 RY*(3)C1 703 0.000820044 - 0.921969727
36 RY*(4)C1 704 0.000543886 - 1.061031429
37 RY*(5)C1 705 0.000214078 - 2.793580505
38 RY*(6)C1 706 0.000151611 - 1.318066280
39 RY*(7)C1 707 0.000159854 - 0.958460888
40 RY*(8)C1 708 0.000067431 - 1.522889208
41 RY*(9)C1 709 0.000038332 - 2.994258247
42 RY*(10)C1 710 0.000014760 - 3.466578089
43 RY*(11)C1 711 0.000003202 - 0.722694947
44 RY*(12)C1 712 0.000011056 - 1.691301725
45 RY*(13)C1 713 0.000001463 - 19.792787431
46 RY*(14)C1 714 0.000001038 - 3.582192568
47 RY*(15)C1 715 0.000000242 - 2.832865584
48 RY*(16)C1 716 0.000000147 - 3.500188278
49 RY*(17)C1 717 0.000000517 - 1.554076526
50 RY*(18)C1 718 0.000000315 - 3.178759491
51 RY*(19)C1 719 0.000006066 - 2.694539036
52 RY*(20)C1 720 0.000005041 - 2.924656127
53 RY*(21)C1 721 0.000003492 - 1.711241035
54 RY*(22)C1 722 0.000001337 - 3.668427576
55 RY*(1)C2 723 0.015732809 - 1.312913117
56 RY*(2)C2 724 0.006020881 - 1.651021788
57 RY*(3)C2 725 0.002183607 - 2.457547439
58 RY*(4)C2 726 0.002012547 - 2.960525886
59 RY*(5)C2 727 0.001144463 - 2.240843033
60 RY*(6)C2 728 0.000644682 - 1.569918345
61 RY*(7)C2 729 0.000450664 - 2.291862324
62 RY*(8)C2 730 0.000350381 - 2.305375845
63 RY*(9)C2 731 0.000180639 - 2.520926050
64 RY*(10)C2 732 0.000116734 - 1.926353914
65 RY*(11)C2 733 0.000073731 - 2.452349208
66 RY*(12)C2 734 0.000028722 - 4.844534872
67 RY*(13)C2 735 0.000027093 - 2.171380903
68 RY*(14)C2 736 0.000018087 - 1.653233598
69 RY*(15)C2 737 0.000004787 - 2.637227233
70 RY*(16)C2 738 0.000002066 - 1.876343155
71 RY*(17)C2 739 0.000000903 - 17.816640808
72 RY*(18)C2 740 0.000001766 - 0.540875501
73 RY*(19)C2 741 0.000000213 - 2.923730959
74 RY*(20)C2 742 0.000004250 - 2.457161101
75 RY*(21)C2 743 0.000002216 - 3.807098940
76 RY*(22)C2 744 0.000006251 - 2.297934364
77 RY*(1)C3 745 0.008564990 - 1.384866396
78 RY*(2)C3 746 0.006377695 - 1.322386264
79 RY*(3)C3 747 0.001677889 - 1.269466023
80 RY*(4)C3 748 0.001260973 - 1.548777886
81 RY*(5)C3 749 0.000872624 - 1.715350493
82 RY*(6)C3 750 0.000784201 - 2.725895093
83 RY*(7)C3 751 0.000464167 - 1.933143925
84 RY*(8)C3 752 0.000333091 - 3.240271531
85 RY*(9)C3 753 0.000252223 - 2.528415224
86 RY*(10)C3 754 0.000183455 - 2.459736396
87 RY*(11)C3 755 0.000122612 - 1.983453811
88 RY*(12)C3 756 0.000076106 - 2.823415252
89 RY*(13)C3 757 0.000058430 - 2.256974867
90 RY*(14)C3 758 0.000048530 - 2.201678095
91 RY*(15)C3 759 0.000050041 - 3.096057369
92 RY*(16)C3 760 0.000030432 - 3.600098335
93 RY*(17)C3 761 0.000010550 - 1.293746219
94 RY*(18)C3 762 0.000000324 - 2.985255624
95 RY*(19)C3 763 0.000001446 - 20.335639517
96 RY*(20)C3 764 0.000000054 - 3.021237476
97 RY*(21)C3 765 0.000000418 - 0.760631763
98 RY*(22)C3 766 0.000001124 - 3.595571615
99 RY*(1)C4 767 0.007546980 - 1.429666288
100 RY*(2)C4 768 0.003474738 - 0.512891483
101 RY*(3)C4 769 0.002984634 - 1.167269416
102 RY*(4)C4 770 0.001099301 - 1.593715824
103 RY*(5)C4 771 0.000615187 - 2.273427674
104 RY*(6)C4 772 0.000473145 - 1.619672445
105 RY*(7)C4 773 0.000434652 - 2.103999488
106 RY*(8)C4 774 0.000204330 - 2.168130421
107 RY*(9)C4 775 0.000213684 - 1.514443789
108 RY*(10)C4 776 0.000127782 - 2.672541036
109 RY*(11)C4 777 0.000073676 - 2.381672545
110 RY*(12)C4 778 0.000049038 - 2.970665066
111 RY*(13)C4 779 0.000056995 - 1.077155565
112 RY*(14)C4 780 0.000012180 - 2.794437333
113 RY*(15)C4 781 0.000015609 - 3.091798623
114 RY*(16)C4 782 0.000018541 - 3.129818826
115 RY*(17)C4 783 0.000000096 - 3.018021604
116 RY*(18)C4 784 0.000000016 - 3.381136999
117 RY*(19)C4 785 0.000009144 - 2.955454811
118 RY*(20)C4 786 0.000002524 - 19.335637729
119 RY*(21)C4 787 0.000000181 - 1.293301238
120 RY*(22)C4 788 0.000003073 - 3.594106418
121 RY*(1)C5 789 0.006556460 - 1.374607317
122 RY*(2)C5 790 0.002246749 - 1.447510775
123 RY*(3)C5 791 0.001370922 - 0.592531065
124 RY*(4)C5 792 0.000844313 - 1.773849377
125 RY*(5)C5 793 0.000608405 - 1.781980272
126 RY*(6)C5 794 0.000463967 - 2.747433260
127 RY*(7)C5 795 0.000210915 - 2.264663987
128 RY*(8)C5 796 0.000113461 - 1.602210957
129 RY*(9)C5 797 0.000111587 - 2.146771934
130 RY*(10)C5 798 0.000067387 - 2.558825088
131 RY*(11)C5 799 0.000041066 - 2.082383215
132 RY*(12)C5 800 0.000042637 - 2.007129175
133 RY*(13)C5 801 0.000004346 - 20.431724960
134 RY*(14)C5 802 0.000013616 - 3.005440112
135 RY*(15)C5 803 0.000011536 - 2.787645959
136 RY*(16)C5 804 0.000009257 - 2.335023557
137 RY*(17)C5 805 0.000001022 - 1.459382553
138 RY*(18)C5 806 0.000010305 - 2.224005220
139 RY*(19)C5 807 0.000000186 - 3.045473620
140 RY*(20)C5 808 0.000001202 - 0.796606248
141 RY*(21)C5 809 0.000000688 - 2.920574638
142 RY*(22)C5 810 0.000002274 - 3.403336049
143 RY*(1)C6 811 0.006675964 - 1.395816276
144 RY*(2)C6 812 0.002225584 - 1.430600788
145 RY*(3)C6 813 0.002117077 - 0.485420240
146 RY*(4)C6 814 0.001185735 - 1.674817691
147 RY*(5)C6 815 0.000649412 - 1.513130278
148 RY*(6)C6 816 0.000400452 - 3.357063451
149 RY*(7)C6 817 0.000189769 - 2.310459221
150 RY*(8)C6 818 0.000116690 - 1.646224577
151 RY*(9)C6 819 0.000059048 - 2.717062793
152 RY*(10)C6 820 0.000042493 - 1.740188525
153 RY*(11)C6 821 0.000031957 - 2.820642375
154 RY*(12)C6 822 0.000019801 - 1.984117437
155 RY*(13)C6 823 0.000002512 - 2.730197970
156 RY*(14)C6 824 0.000002638 - 2.299820154
157 RY*(15)C6 825 0.000007095 - 1.376182468
158 RY*(16)C6 826 0.000002119 - 3.156512392
159 RY*(17)C6 827 0.000000663 - 1.374544920
160 RY*(18)C6 828 0.000001387 - 20.621893614
161 RY*(19)C6 829 0.000001199 - 0.597811243
162 RY*(20)C6 830 0.000003893 - 2.794310193
163 RY*(21)C6 831 0.000000505 - 2.899650786
164 RY*(22)C6 832 0.000001720 - 3.622192680
165 RY*(1)C7 833 0.006657809 - 1.372120560
166 RY*(2)C7 834 0.002199766 - 1.430814632
167 RY*(3)C7 835 0.001594432 - 0.524706600
168 RY*(4)C7 836 0.000865051 - 1.812381885
169 RY*(5)C7 837 0.000622044 - 1.611973996
170 RY*(6)C7 838 0.000525950 - 2.310188415
171 RY*(7)C7 839 0.000213704 - 2.117645818
172 RY*(8)C7 840 0.000180206 - 2.548893872
173 RY*(9)C7 841 0.000121225 - 2.174330191
174 RY*(10)C7 842 0.000084440 - 1.903123177
175 RY*(11)C7 843 0.000059945 - 1.800311521
176 RY*(12)C7 844 0.000024413 - 2.274921869
177 RY*(13)C7 845 0.000021707 - 3.353960099
178 RY*(14)C7 846 0.000015604 - 2.843852407
179 RY*(15)C7 847 0.000021253 - 2.548235356
180 RY*(16)C7 848 0.000000188 - 2.920644459
181 RY*(17)C7 849 0.000000412 - 1.671515429
182 RY*(18)C7 850 0.000000182 - 2.857743554
183 RY*(19)C7 851 0.000000767 - 19.250754024
184 RY*(20)C7 852 0.000006734 - 3.195363603
185 RY*(21)C7 853 0.000000154 - 0.747857390
186 RY*(22)C7 854 0.000000846 - 3.440069668
187 RY*(1)C8 855 0.006860687 - 1.404256865
188 RY*(2)C8 856 0.002366943 - 0.708442387
189 RY*(3)C8 857 0.001870098 - 1.347959071
190 RY*(4)C8 858 0.001163016 - 1.803447689
191 RY*(5)C8 859 0.000555840 - 1.684504966
192 RY*(6)C8 860 0.000496547 - 2.359616400
193 RY*(7)C8 861 0.000332829 - 1.814021110
194 RY*(8)C8 862 0.000181205 - 1.825220794
195 RY*(9)C8 863 0.000139410 - 1.790479491
196 RY*(10)C8 864 0.000136298 - 2.346212356
197 RY*(11)C8 865 0.000110328 - 1.237576509
198 RY*(12)C8 866 0.000077450 - 3.229185430
199 RY*(13)C8 867 0.000054628 - 1.985627271
200 RY*(14)C8 868 0.000024078 - 1.695840181
201 RY*(15)C8 869 0.000020759 - 2.654844795
202 RY*(16)C8 870 0.000020877 - 3.357989493
203 RY*(17)C8 871 0.000002263 - 2.358786918
204 RY*(18)C8 872 0.000000261 - 3.318435994
205 RY*(19)C8 873 0.000000728 - 1.835076213
206 RY*(20)C8 874 0.000000125 - 2.986021004
207 RY*(21)C8 875 0.000003188 - 20.455540240
208 RY*(22)C8 876 0.000002566 - 3.646303417
209 RY*(1)H9 877 0.000879348 - 1.402626968
210 RY*(2)H9 878 0.000193953 - 2.074649194
211 RY*(3)H9 879 0.000160430 - 2.157955202
212 RY*(4)H9 880 0.000076172 - 2.760404752
213 RY*(5)H9 881 0.000041032 - 2.893720368
214 RY*(1)H10 882 0.000770530 - 1.255967907
215 RY*(2)H10 883 0.000212622 - 2.035474849
216 RY*(3)H10 884 0.000143023 - 2.255008981
217 RY*(4)H10 885 0.000043567 - 2.791773681
218 RY*(5)H10 886 0.000052714 - 2.724461581
219 RY*(1)H11 887 0.000719669 - 1.239689290
220 RY*(2)H11 888 0.000226464 - 2.035126889
221 RY*(3)H11 889 0.000146130 - 2.227929406
222 RY*(4)H11 890 0.000050414 - 2.659474466
223 RY*(5)H11 891 0.000043796 - 2.812046099
224 RY*(1)H12 892 0.000749017 - 1.262654294
225 RY*(2)H12 893 0.000207079 - 2.037939997
226 RY*(3)H12 894 0.000146995 - 2.247557150
227 RY*(4)H12 895 0.000056367 - 2.684659267
228 RY*(5)H12 896 0.000040895 - 2.834250708
229 RY*(1)H13 897 0.001567761 - 1.516916304
230 RY*(2)H13 898 0.000182020 - 2.212581073
231 RY*(3)H13 899 0.000163449 - 2.120467556
232 RY*(4)H13 900 0.000073091 - 2.741571761
233 RY*(5)H13 901 0.000043146 - 2.740959327
234 RY*(1)O14 902 0.004647188 - 1.017642831
235 RY*(2)O14 903 0.003357846 - 0.643062899
236 RY*(3)O14 904 0.000517107 - 1.899554009
237 RY*(4)O14 905 0.000435745 - 0.960323377
238 RY*(5)O14 906 0.000113485 - 2.483742370
239 RY*(6)O14 907 0.000083771 - 2.728267573
240 RY*(7)O14 908 0.000049485 - 2.096840050
241 RY*(8)O14 909 0.000044635 - 2.339429739
242 RY*(9)O14 910 0.000034117 - 3.083612489
243 RY*(10)O14 911 0.000004406 - 5.382475585
244 RY*(11)O14 912 0.000002213 - 1.454332483
245 RY*(12)O14 913 0.000000083 - 5.148564387
246 RY*(13)O14 914 0.000003144 - 1.379976664
247 RY*(14)O14 915 0.000000602 - 6.729201471
248 RY*(15)O14 916 0.000009131 - 1.855610585
249 RY*(16)O14 917 0.000000199 - 6.945462687
250 RY*(17)O14 918 0.000000299 - 2.042638669
251 RY*(18)O14 919 0.000000283 - 7.071594056
252 RY*(19)O14 920 0.000000034 - 49.790189813
253 RY*(20)O14 921 0.000000381 - 7.041590859
254 RY*(21)O14 922 0.000004809 - 3.038209978
255 RY*(22)O14 923 0.000000211 - 7.003696197
256 RY*(1)H15 924 0.001877733 - 1.065867511
257 RY*(2)H15 925 0.000356939 - 2.027005742
258 RY*(3)H15 926 0.000146113 - 2.202710598
259 RY*(4)H15 927 0.000042690 - 2.603298592
260 RY*(5)H15 928 0.000029792 - 2.896363330
261 RY*(1)H16 929 0.001241756 - 0.912281579
262 RY*(2)H16 930 0.000280319 - 2.042161594
263 RY*(3)H16 931 0.000137414 - 2.316749467
264 RY*(4)H16 932 0.000105795 - 2.566253128
265 RY*(5)H16 933 0.000037645 - 2.936840883
266 BD*(1)C1-C2 0.035487703 - 0.753699560
267 BD*(2)C1-C2 0.360905265 - 0.214782480
268 BD*(1)C1-H15 0.006612271 - 0.627447201
269 BD*(1)C1-H16 0.008382448 - 0.623189130
270 BD*(1)C2-C3 0.078352191 - 0.587915181
271 BD*(1)C2-O14 0.014932452 - 0.729464115
272 BD*(1)C3-C4 0.021003249 - 0.717333680
273 BD*(2)C3-C4 0.327660300 - 0.190069403
274 BD*(1)C3-C8 0.023198545 - 0.715510320
275 BD*(1)C4-C5 0.016675272 - 0.718322601
276 BD*(1)C4-H13 0.020116787 - 0.598316643
277 BD*(1)C5-C6 0.018039935 - 0.703137190
278 BD*(2)C5-C6 0.380050316 - 0.157047851
279 BD*(1)C5-H12 0.016326393 - 0.555695380
280 BD*(1)C6-C7 0.017609260 - 0.697950571
281 BD*(1)C6-H11 0.015174181 - 0.550430311
282 BD*(1)C7-C8 0.017222667 - 0.713398864
283 BD*(2)C7-C8 0.341535382 - 0.165642769
284 BD*(1)C7-H10 0.015556570 - 0.551918024
285 BD*(1)C8-H9 0.017010541 - 0.577895590

Quote

SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE.