WebMO Job Summary

146440: C7H7OF 4-fluoroanisole, 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 C7H7FO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -446.146797194 Hartree
Dipole Moment 2.5235 Debye
Server class (147425)
CPU time 176.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.9253007 0.16429034716
b 0.9688061 0.03231589302
c 0.8137605 0.02714412849

Partial Charges

Atom Symbol Charge
1 C -0.144234  
2 O -0.450126  
3 C 0.334128  
4 C -0.236929  
5 C 0.102200  
6 C 0.060958  
7 C -0.148924  
8 C 0.050814  
9 H 0.090010  
10 H 0.098717  
11 F -0.351484  
12 H 0.100269  
13 H 0.095350  
14 H 0.137371  
15 H 0.130940  
16 H 0.130940  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -24.68625
2 - 2 - -19.16309
3 - 2 - -10.25467
4 - 2 - -10.24207
5 - 2 - -10.23197
6 - 2 - -10.18728
7 - 2 - -10.18669
8 - 2 - -10.18667
9 - 2 - -10.18337
10 - 2 - -1.22269
11 - 2 - -1.07738
12 - 2 - -0.87127
13 - 2 - -0.7728
14 - 2 - -0.76421
15 - 2 - -0.70719
16 - 2 - -0.63803
17 - 2 - -0.60953
18 - 2 - -0.55733
19 - 2 - -0.53353
20 - 2 - -0.51617
21 - 2 - -0.48112
22 - 2 - -0.467
23 - 2 - -0.46551
24 - 2 - -0.44965
25 - 2 - -0.44026
26 - 2 - -0.42336
27 - 2 - -0.40443
28 - 2 - -0.38778
29 - 2 - -0.36839
30 - 2 - -0.34353
31 - 2 - -0.32836
32 - 2 - -0.27217
33 - 2 - -0.22978
34 - 0 - -0.02866
35 - 0 - -0.00298
36 - 0 - -0.0023
37 - 0 - 0.01678
38 - 0 - 0.01936
39 - 0 - 0.03131
40 - 0 - 0.03563
41 - 0 - 0.04155
42 - 0 - 0.0474
43 - 0 - 0.06653
44 - 0 - 0.07355
45 - 0 - 0.07778
46 - 0 - 0.08342
47 - 0 - 0.08727
48 - 0 - 0.10286
49 - 0 - 0.1135
50 - 0 - 0.12257
51 - 0 - 0.12488
52 - 0 - 0.13216
53 - 0 - 0.1401
54 - 0 - 0.14118
55 - 0 - 0.14685
56 - 0 - 0.14968
57 - 0 - 0.15813
58 - 0 - 0.16914
59 - 0 - 0.1707
60 - 0 - 0.17718
61 - 0 - 0.19095
62 - 0 - 0.19196
63 - 0 - 0.20193
64 - 0 - 0.20753
65 - 0 - 0.20857
66 - 0 - 0.21433
67 - 0 - 0.22082
68 - 0 - 0.2252
69 - 0 - 0.23409
70 - 0 - 0.24027
71 - 0 - 0.24884
72 - 0 - 0.25891
73 - 0 - 0.25936
74 - 0 - 0.26811
75 - 0 - 0.27655
76 - 0 - 0.30205
77 - 0 - 0.32602
78 - 0 - 0.33298
79 - 0 - 0.33326
80 - 0 - 0.33595
81 - 0 - 0.34823
82 - 0 - 0.36262
83 - 0 - 0.37339
84 - 0 - 0.38138
85 - 0 - 0.40297
86 - 0 - 0.41573
87 - 0 - 0.43813
88 - 0 - 0.46742
89 - 0 - 0.47878
90 - 0 - 0.48861
91 - 0 - 0.49874
92 - 0 - 0.51208
93 - 0 - 0.52262
94 - 0 - 0.52324
95 - 0 - 0.52366
96 - 0 - 0.55048
97 - 0 - 0.55793
98 - 0 - 0.57374
99 - 0 - 0.57572
100 - 0 - 0.57999
101 - 0 - 0.59232
102 - 0 - 0.60804
103 - 0 - 0.61186
104 - 0 - 0.61334
105 - 0 - 0.63614
106 - 0 - 0.64441
107 - 0 - 0.66994
108 - 0 - 0.67771
109 - 0 - 0.68561
110 - 0 - 0.70003
111 - 0 - 0.70692
112 - 0 - 0.71537
113 - 0 - 0.71957
114 - 0 - 0.74647
115 - 0 - 0.75618
116 - 0 - 0.75741
117 - 0 - 0.77074
118 - 0 - 0.80734
119 - 0 - 0.82069
120 - 0 - 0.82321
121 - 0 - 0.83255
122 - 0 - 0.84
123 - 0 - 0.85061
124 - 0 - 0.86124
125 - 0 - 0.87073
126 - 0 - 0.87846
127 - 0 - 0.91202
128 - 0 - 0.9282
129 - 0 - 0.97135
130 - 0 - 0.98959
131 - 0 - 1.00009
132 - 0 - 1.03986
133 - 0 - 1.04934
134 - 0 - 1.09747
135 - 0 - 1.1172
136 - 0 - 1.14713
137 - 0 - 1.15088
138 - 0 - 1.17145
139 - 0 - 1.17844
140 - 0 - 1.20569
141 - 0 - 1.21847
142 - 0 - 1.22902
143 - 0 - 1.25028
144 - 0 - 1.29972
145 - 0 - 1.31681
146 - 0 - 1.32593
147 - 0 - 1.33046
148 - 0 - 1.34501
149 - 0 - 1.36068
150 - 0 - 1.37227
151 - 0 - 1.39106
152 - 0 - 1.40494
153 - 0 - 1.40786
154 - 0 - 1.42886
155 - 0 - 1.47504
156 - 0 - 1.4824
157 - 0 - 1.50372
158 - 0 - 1.53546
159 - 0 - 1.55982
160 - 0 - 1.59668
161 - 0 - 1.60816
162 - 0 - 1.63017
163 - 0 - 1.64671
164 - 0 - 1.6933
165 - 0 - 1.73682
166 - 0 - 1.75191
167 - 0 - 1.76877
168 - 0 - 1.79114
169 - 0 - 1.83041
170 - 0 - 1.84878
171 - 0 - 1.87768
172 - 0 - 1.9242
173 - 0 - 1.95085
174 - 0 - 1.98466
175 - 0 - 2.05406
176 - 0 - 2.11155
177 - 0 - 2.13298
178 - 0 - 2.15289
179 - 0 - 2.16949
180 - 0 - 2.17934
181 - 0 - 2.20716
182 - 0 - 2.25149
183 - 0 - 2.29293
184 - 0 - 2.32358
185 - 0 - 2.35014
186 - 0 - 2.37463
187 - 0 - 2.3841
188 - 0 - 2.43933
189 - 0 - 2.44037
190 - 0 - 2.46905
191 - 0 - 2.57673
192 - 0 - 2.61296
193 - 0 - 2.63047
194 - 0 - 2.63385
195 - 0 - 2.65117
196 - 0 - 2.73469
197 - 0 - 2.73802
198 - 0 - 2.75615
199 - 0 - 2.76597
200 - 0 - 2.79049
201 - 0 - 2.83829
202 - 0 - 2.8461
203 - 0 - 2.86643
204 - 0 - 2.86665
205 - 0 - 2.86874
206 - 0 - 2.90059
207 - 0 - 2.97266
208 - 0 - 3.0356
209 - 0 - 3.04078
210 - 0 - 3.07904
211 - 0 - 3.10117
212 - 0 - 3.11212
213 - 0 - 3.11859
214 - 0 - 3.14092
215 - 0 - 3.17966
216 - 0 - 3.20876
217 - 0 - 3.24829
218 - 0 - 3.25955
219 - 0 - 3.28857
220 - 0 - 3.28995
221 - 0 - 3.31996
222 - 0 - 3.3255
223 - 0 - 3.33791
224 - 0 - 3.36622
225 - 0 - 3.38999
226 - 0 - 3.40397
227 - 0 - 3.41364
228 - 0 - 3.43811
229 - 0 - 3.46561
230 - 0 - 3.51031
231 - 0 - 3.55691
232 - 0 - 3.56521
233 - 0 - 3.57715
234 - 0 - 3.59082
235 - 0 - 3.59155
236 - 0 - 3.61727
237 - 0 - 3.61764
238 - 0 - 3.65796
239 - 0 - 3.72373
240 - 0 - 3.74533
241 - 0 - 3.75726
242 - 0 - 3.76017
243 - 0 - 3.8339
244 - 0 - 3.84034
245 - 0 - 3.86986
246 - 0 - 3.91114
247 - 0 - 3.94236
248 - 0 - 3.95669
249 - 0 - 3.96695
250 - 0 - 4.04308
251 - 0 - 4.07856
252 - 0 - 4.12956
253 - 0 - 4.1614
254 - 0 - 4.24538
255 - 0 - 4.43535
256 - 0 - 4.53547
257 - 0 - 4.62506
258 - 0 - 4.7922
259 - 0 - 4.82577
260 - 0 - 5.0287
261 - 0 - 5.25925
262 - 0 - 5.49368
263 - 0 - 5.89088
264 - 0 - 6.33678
265 - 0 - 6.48575
266 - 0 - 6.75311
267 - 0 - 6.97792
268 - 0 - 7.03163
269 - 0 - 7.07638
270 - 0 - 7.43867
271 - 0 - 7.50952
272 - 0 - 9.08802
273 - 0 - 9.14648
274 - 0 - 9.26804
275 - 0 - 9.53
276 - 0 - 9.73703
277 - 0 - 23.6548
278 - 0 - 23.98223
279 - 0 - 24.00475
280 - 0 - 24.0126
281 - 0 - 24.09743
282 - 0 - 24.12779
283 - 0 - 24.1499
284 - 0 - 50.04286
285 - 0 - 66.86187
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20197  
2 O -0.54838  
3 C 0.31014  
4 C -0.22251  
5 C -0.24821  
6 C 0.38558  
7 C -0.24858  
8 C -0.27313  
9 H 0.21377  
10 H 0.22201  
11 F -0.36096  
12 H 0.22323  
13 H 0.22071  
14 H 0.19098  
15 H 0.16865  
16 H 0.16865  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999254744 - -10.108110169
2 C1 Val(2S) 1.079778186 - -0.280814556
3 C1 Ryd(4S) 0.001913219 - 0.898961302
4 C1 Ryd(3S) 0.000044030 - 0.869059645
5 C1 Ryd(5S) 0.000003384 - 23.310968482
6 C1 Val(2p) 0.809499951 - -0.087593438
7 C1 Ryd(3p) 0.003383282 - 0.626215910
8 C1 Ryd(4p) 0.000136977 - 0.927844400
9 C1 Ryd(5p) 0.000043807 - 2.303982172
10 C1 Val(2p) 1.116992307 - -0.118555239
11 C1 Ryd(3p) 0.002053189 - 0.859968111
12 C1 Ryd(4p) 0.000335526 - 0.921753211
13 C1 Ryd(5p) 0.000039507 - 2.237284869
14 C1 Val(2p) 1.182285403 - -0.119758390
15 C1 Ryd(3p) 0.000322359 - 0.632648340
16 C1 Ryd(4p) 0.000523356 - 0.847147912
17 C1 Ryd(5p) 0.000040902 - 2.281670847
18 C1 Ryd(4d) 0.001020615 - 2.688145294
19 C1 Ryd(3d) 0.000175903 - 2.653485570
20 C1 Ryd(4d) 0.001513198 - 2.631958230
21 C1 Ryd(3d) 0.000052477 - 2.309131985
22 C1 Ryd(3d) 0.000389927 - 2.422485913
23 C1 Ryd(4d) 0.000231141 - 2.447441126
24 C1 Ryd(4d) 0.001077043 - 2.752763881
25 C1 Ryd(3d) 0.000060541 - 2.553145931
26 C1 Ryd(4d) 0.000643182 - 2.693785178
27 C1 Ryd(3d) 0.000152041 - 2.681779482
28 O2 Cor(1S) 1.999709693 - -18.961188838
29 O2 Val(2S) 1.589156319 - -0.872517507
30 O2 Ryd(3S) 0.002728815 - 1.300153034
31 O2 Ryd(4S) 0.000041261 - 1.442380083
32 O2 Ryd(5S) 0.000000428 - 49.310649156
33 O2 Val(2p) 1.598221259 - -0.325827182
34 O2 Ryd(4p) 0.003279437 - 1.006957385
35 O2 Ryd(3p) 0.000561121 - 0.973897124
36 O2 Ryd(5p) 0.000050841 - 5.155283185
37 O2 Val(2p) 1.488983466 - -0.325707067
38 O2 Ryd(3p) 0.002447913 - 0.820815963
39 O2 Ryd(4p) 0.000949039 - 0.829580231
40 O2 Ryd(5p) 0.000056950 - 5.051310867
41 O2 Val(2p) 1.846715037 - -0.319732384
42 O2 Ryd(3p) 0.003186188 - 0.577606531
43 O2 Ryd(4p) 0.000319613 - 0.716854190
44 O2 Ryd(5p) 0.000002729 - 4.943043941
45 O2 Ryd(3d) 0.002591334 - 1.963354308
46 O2 Ryd(4d) 0.000099455 - 7.066888271
47 O2 Ryd(3d) 0.001849426 - 1.556089048
48 O2 Ryd(4d) 0.000060134 - 6.815200687
49 O2 Ryd(3d) 0.001038411 - 1.747698506
50 O2 Ryd(4d) 0.000048411 - 6.902981733
51 O2 Ryd(3d) 0.003976882 - 2.122040248
52 O2 Ryd(4d) 0.000068072 - 7.104891415
53 O2 Ryd(3d) 0.002226197 - 1.805555219
54 O2 Ryd(4d) 0.000006758 - 6.910320255
55 C3 Cor(1S) 1.998770036 - -10.107870651
56 C3 Val(2S) 0.823299383 - -0.137062114
57 C3 Ryd(3S) 0.000717807 - 1.245713890
58 C3 Ryd(4S) 0.000087667 - 3.236868881
59 C3 Ryd(5S) 0.000022363 - 18.546963051
60 C3 Val(2p) 1.089186486 - -0.073545601
61 C3 Ryd(4p) 0.004371776 - 1.304342805
62 C3 Ryd(3p) 0.000258681 - 0.611111768
63 C3 Ryd(5p) 0.000169509 - 2.954023409
64 C3 Val(2p) 0.763202408 - -0.033759338
65 C3 Ryd(4p) 0.008379226 - 1.180287713
66 C3 Ryd(3p) 0.000132665 - 0.894295456
67 C3 Ryd(5p) 0.000079537 - 3.203667974
68 C3 Val(2p) 0.993634095 - -0.124623404
69 C3 Ryd(4p) 0.000617244 - 0.615505847
70 C3 Ryd(3p) 0.000233611 - 0.495141661
71 C3 Ryd(5p) 0.000056677 - 2.643472927
72 C3 Ryd(3d) 0.000875715 - 2.667348542
73 C3 Ryd(4d) 0.000597817 - 3.583011240
74 C3 Ryd(3d) 0.000359595 - 1.954985121
75 C3 Ryd(4d) 0.000104994 - 2.569865485
76 C3 Ryd(3d) 0.001303446 - 2.028830450
77 C3 Ryd(4d) 0.000099409 - 2.564160667
78 C3 Ryd(3d) 0.001021167 - 2.586459137
79 C3 Ryd(4d) 0.000727069 - 3.495538906
80 C3 Ryd(3d) 0.001000361 - 2.392459279
81 C3 Ryd(4d) 0.000548385 - 2.883008598
82 C4 Cor(1S) 1.999070870 - -10.036876838
83 C4 Val(2S) 0.948804549 - -0.174268383
84 C4 Ryd(3S) 0.001352148 - 1.368084957
85 C4 Ryd(4S) 0.000090488 - 1.484078423
86 C4 Ryd(5S) 0.000009668 - 20.874096084
87 C4 Val(2p) 1.122182882 - -0.065857238
88 C4 Ryd(4p) 0.004897771 - 1.077657042
89 C4 Ryd(3p) 0.000222130 - 0.706177666
90 C4 Ryd(5p) 0.000109197 - 3.220816621
91 C4 Val(2p) 1.108283549 - -0.063053305
92 C4 Ryd(4p) 0.005365903 - 1.153115568
93 C4 Ryd(3p) 0.000315306 - 0.653031084
94 C4 Ryd(5p) 0.000136206 - 3.273688399
95 C4 Val(2p) 1.024713852 - -0.118677087
96 C4 Ryd(4p) 0.001034772 - 0.540506654
97 C4 Ryd(3p) 0.000446597 - 0.374128558
98 C4 Ryd(5p) 0.000022928 - 2.703630624
99 C4 Ryd(3d) 0.000842413 - 2.068847935
100 C4 Ryd(4d) 0.000779346 - 3.705936663
101 C4 Ryd(3d) 0.000470540 - 1.224797635
102 C4 Ryd(4d) 0.000057606 - 3.145122062
103 C4 Ryd(3d) 0.000335811 - 1.241871216
104 C4 Ryd(4d) 0.000160335 - 3.155507313
105 C4 Ryd(3d) 0.000803404 - 2.108356022
106 C4 Ryd(4d) 0.000324758 - 3.677821996
107 C4 Ryd(3d) 0.001628058 - 1.796433114
108 C4 Ryd(4d) 0.000048218 - 3.433838140
109 C5 Cor(1S) 1.999033200 - -10.039825599
110 C5 Val(2S) 0.957252288 - -0.179626608
111 C5 Ryd(3S) 0.001291326 - 1.277053653
112 C5 Ryd(4S) 0.000065815 - 2.609598528
113 C5 Ryd(5S) 0.000008370 - 19.770647817
114 C5 Val(2p) 1.166107697 - -0.076536774
115 C5 Ryd(4p) 0.004563483 - 1.226837096
116 C5 Ryd(3p) 0.000287621 - 0.572199432
117 C5 Ryd(5p) 0.000103540 - 3.264920159
118 C5 Val(2p) 1.083935400 - -0.066487821
119 C5 Ryd(4p) 0.005185650 - 0.959585934
120 C5 Ryd(3p) 0.000243921 - 0.742893762
121 C5 Ryd(5p) 0.000155842 - 3.304331692
122 C5 Val(2p) 1.022647258 - -0.121813182
123 C5 Ryd(4p) 0.001129534 - 0.524485036
124 C5 Ryd(3p) 0.000423011 - 0.360590214
125 C5 Ryd(5p) 0.000016281 - 2.702851100
126 C5 Ryd(3d) 0.001034452 - 2.167341172
127 C5 Ryd(4d) 0.000584380 - 3.587298721
128 C5 Ryd(3d) 0.000666378 - 1.294742631
129 C5 Ryd(4d) 0.000035331 - 3.028199688
130 C5 Ryd(3d) 0.000351102 - 1.369065857
131 C5 Ryd(4d) 0.000126195 - 3.081018403
132 C5 Ryd(3d) 0.000901594 - 2.068388390
133 C5 Ryd(4d) 0.000453817 - 3.617841772
134 C5 Ryd(3d) 0.001569866 - 1.914742841
135 C5 Ryd(4d) 0.000039796 - 3.358886251
136 C6 Cor(1S) 1.998432879 - -10.128640773
137 C6 Val(2S) 0.830771313 - -0.151694600
138 C6 Ryd(3S) 0.001015102 - 1.575932462
139 C6 Ryd(4S) 0.000074857 - 3.394929104
140 C6 Ryd(5S) 0.000015480 - 17.632622363
141 C6 Val(2p) 1.076625590 - -0.070383479
142 C6 Ryd(4p) 0.004006402 - 1.506797711
143 C6 Ryd(3p) 0.000495875 - 0.501937014
144 C6 Ryd(5p) 0.000380311 - 2.519620056
145 C6 Val(2p) 0.655699365 - -0.053018274
146 C6 Ryd(4p) 0.009703714 - 1.129529039
147 C6 Ryd(3p) 0.000480363 - 0.637037513
148 C6 Ryd(5p) 0.000188092 - 3.015819224
149 C6 Val(2p) 1.027361593 - -0.130164752
150 C6 Ryd(4p) 0.001334233 - 0.689778771
151 C6 Ryd(3p) 0.000500335 - 0.338657900
152 C6 Ryd(5p) 0.000116500 - 2.568978273
153 C6 Ryd(3d) 0.001536511 - 2.756065969
154 C6 Ryd(4d) 0.000261101 - 3.171168885
155 C6 Ryd(3d) 0.000403665 - 2.132936721
156 C6 Ryd(4d) 0.000038717 - 2.309273869
157 C6 Ryd(3d) 0.001477089 - 2.140470195
158 C6 Ryd(4d) 0.000162902 - 2.245481257
159 C6 Ryd(3d) 0.001201223 - 2.700898324
160 C6 Ryd(4d) 0.000868641 - 3.249037012
161 C6 Ryd(3d) 0.000861602 - 2.519076180
162 C6 Ryd(4d) 0.000405536 - 2.532045390
163 C7 Cor(1S) 1.999038758 - -10.040240681
164 C7 Val(2S) 0.954444307 - -0.179459087
165 C7 Ryd(3S) 0.001693515 - 1.157716764
166 C7 Ryd(4S) 0.000081194 - 1.466140797
167 C7 Ryd(5S) 0.000007513 - 20.986589072
168 C7 Val(2p) 1.135184309 - -0.076471999
169 C7 Ryd(4p) 0.004618122 - 1.099286575
170 C7 Ryd(3p) 0.000231831 - 0.701836455
171 C7 Ryd(5p) 0.000117576 - 3.174400454
172 C7 Val(2p) 1.112890789 - -0.067459279
173 C7 Ryd(4p) 0.005488403 - 1.052806280
174 C7 Ryd(3p) 0.000256019 - 0.822665003
175 C7 Ryd(5p) 0.000136376 - 3.184219401
176 C7 Val(2p) 1.026949872 - -0.122314963
177 C7 Ryd(4p) 0.001306285 - 0.509881999
178 C7 Ryd(3p) 0.000370781 - 0.424851686
179 C7 Ryd(5p) 0.000029321 - 2.653774492
180 C7 Ryd(3d) 0.000797688 - 2.114640806
181 C7 Ryd(4d) 0.000834557 - 3.618319199
182 C7 Ryd(3d) 0.000632435 - 1.317713924
183 C7 Ryd(4d) 0.000037588 - 3.053771021
184 C7 Ryd(3d) 0.000298694 - 1.326832517
185 C7 Ryd(4d) 0.000162896 - 3.059607951
186 C7 Ryd(3d) 0.001116496 - 2.148189581
187 C7 Ryd(4d) 0.000191636 - 3.614329572
188 C7 Ryd(3d) 0.001615817 - 1.910805433
189 C7 Ryd(4d) 0.000042599 - 3.365368763
190 C8 Cor(1S) 1.999062674 - -10.041081495
191 C8 Val(2S) 0.946771623 - -0.177478968
192 C8 Ryd(3S) 0.001141611 - 1.357096030
193 C8 Ryd(4S) 0.000094176 - 1.633283062
194 C8 Ryd(5S) 0.000015469 - 20.785259805
195 C8 Val(2p) 1.164806771 - -0.070360623
196 C8 Ryd(4p) 0.004456622 - 1.170126772
197 C8 Ryd(3p) 0.000392919 - 0.597058889
198 C8 Ryd(5p) 0.000095227 - 3.385221142
199 C8 Val(2p) 1.078563550 - -0.069519028
200 C8 Ryd(4p) 0.002955107 - 1.054160686
201 C8 Ryd(3p) 0.000425926 - 0.775933158
202 C8 Ryd(5p) 0.000148621 - 3.365043764
203 C8 Val(2p) 1.066657233 - -0.126365288
204 C8 Ryd(4p) 0.001592178 - 0.502101117
205 C8 Ryd(3p) 0.000590266 - 0.359368395
206 C8 Ryd(5p) 0.000028164 - 2.769956721
207 C8 Ryd(3d) 0.001068470 - 2.133468553
208 C8 Ryd(4d) 0.000551392 - 3.650519391
209 C8 Ryd(3d) 0.000507840 - 1.254710657
210 C8 Ryd(4d) 0.000035582 - 3.066656163
211 C8 Ryd(3d) 0.000273422 - 1.337705563
212 C8 Ryd(4d) 0.000141669 - 3.134033648
213 C8 Ryd(3d) 0.000619497 - 2.145879530
214 C8 Ryd(4d) 0.000570613 - 3.666462084
215 C8 Ryd(3d) 0.001529286 - 1.841636256
216 C8 Ryd(4d) 0.000036327 - 3.396712760
217 H9 Val(1S) 0.784544575 - 0.035713707
218 H9 Ryd(2S) 0.000819477 - 1.144909166
219 H9 Ryd(3S) 0.000153075 - 1.856687609
220 H9 Ryd(2p) 0.000382738 - 2.896663624
221 H9 Ryd(2p) 0.000080924 - 2.644548778
222 H9 Ryd(2p) 0.000249957 - 1.947626829
223 H10 Val(1S) 0.776378495 - 0.036891637
224 H10 Ryd(2S) 0.000800381 - 1.114883210
225 H10 Ryd(3S) 0.000145912 - 1.846220880
226 H10 Ryd(2p) 0.000249334 - 2.772879471
227 H10 Ryd(2p) 0.000198481 - 2.721934417
228 H10 Ryd(2p) 0.000213613 - 1.928089633
229 F11 Cor(1S) 1.999925592 - -24.427521059
230 F11 Val(2S) 1.829524679 - -1.264280200
231 F11 Ryd(3S) 0.000541533 - 1.419034707
232 F11 Ryd(4S) 0.000105016 - 1.857456357
233 F11 Ryd(5S) 0.000000109 - 66.626885036
234 F11 Val(2p) 1.962864474 - -0.413880503
235 F11 Ryd(3p) 0.002510343 - 0.578051856
236 F11 Ryd(4p) 0.000011904 - 1.527917362
237 F11 Ryd(5p) 0.000003550 - 6.390318954
238 F11 Val(2p) 1.626388259 - -0.423668593
239 F11 Ryd(3p) 0.000669499 - 0.459413371
240 F11 Ryd(4p) 0.000077372 - 1.571943174
241 F11 Ryd(5p) 0.000042701 - 6.306515558
242 F11 Val(2p) 1.933071256 - -0.413677080
243 F11 Ryd(3p) 0.000776513 - 0.443420742
244 F11 Ryd(4p) 0.000079460 - 1.294752556
245 F11 Ryd(5p) 0.000002151 - 6.288810407
246 F11 Ryd(3d) 0.001137622 - 2.839568742
247 F11 Ryd(4d) 0.000019936 - 9.461920918
248 F11 Ryd(3d) 0.000038645 - 2.181419194
249 F11 Ryd(4d) 0.000000779 - 9.046762825
250 F11 Ryd(3d) 0.001141684 - 2.408316422
251 F11 Ryd(4d) 0.000004668 - 9.236887930
252 F11 Ryd(3d) 0.001547315 - 2.827213770
253 F11 Ryd(4d) 0.000005805 - 9.461655090
254 F11 Ryd(3d) 0.000467802 - 2.381533547
255 F11 Ryd(4d) 0.000002936 - 9.201481559
256 H12 Val(1S) 0.775246946 - 0.039157007
257 H12 Ryd(2S) 0.000712946 - 1.128366945
258 H12 Ryd(3S) 0.000148916 - 1.819133312
259 H12 Ryd(2p) 0.000352609 - 2.857790412
260 H12 Ryd(2p) 0.000097399 - 2.635602606
261 H12 Ryd(2p) 0.000207813 - 1.930169734
262 H13 Val(1S) 0.777592494 - 0.043576309
263 H13 Ryd(2S) 0.000874359 - 1.432912522
264 H13 Ryd(3S) 0.000153053 - 1.617347266
265 H13 Ryd(2p) 0.000248053 - 2.778980269
266 H13 Ryd(2p) 0.000207915 - 2.738425842
267 H13 Ryd(2p) 0.000213550 - 1.950847341
268 H14 Val(1S) 0.807835115 - 0.009122650
269 H14 Ryd(2S) 0.000343917 - 0.486500834
270 H14 Ryd(3S) 0.000124707 - 2.237137398
271 H14 Ryd(2p) 0.000107827 - 1.863260521
272 H14 Ryd(2p) 0.000478121 - 2.826798545
273 H14 Ryd(2p) 0.000125477 - 1.808521429
274 H15 Val(1S) 0.828891455 - -0.006820310
275 H15 Ryd(2S) 0.001551915 - 0.533579824
276 H15 Ryd(3S) 0.000137650 - 2.282999863
277 H15 Ryd(2p) 0.000166647 - 2.171975402
278 H15 Ryd(2p) 0.000186440 - 1.916885552
279 H15 Ryd(2p) 0.000417214 - 2.458472904
280 H16 Val(1S) 0.828891455 - -0.006820310
281 H16 Ryd(2S) 0.001551915 - 0.533579824
282 H16 Ryd(3S) 0.000137650 - 2.282999863
283 H16 Ryd(2p) 0.000166647 - 2.171975402
284 H16 Ryd(2p) 0.000186440 - 1.916885552
285 H16 Ryd(2p) 0.000417214 - 2.458472904

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(21.99%)p3.54(77.88%)d0.01(0.14%) 0.634169895 - -0.077847626
2 BD(1)O2(C1) 2s(28.56%)p2.49(71.21%)d0.01(0.23%) 1.367695556 - -0.475101246
3 BD(1)C1(H14) 1s(25.60%)p2.90(74.34%)d0.00(0.06%) 1.192155317 - -0.162315204
4 BD(1)H14(C1) 14s(99.95%)p0.00(0.05%) 0.808289257 - 0.010607482
5 BD(1)C1(H15) 1s(26.28%)p2.80(73.66%)d0.00(0.06%) 1.184658139 - -0.171397770
6 BD(1)H15(C1) 15s(99.95%)p0.00(0.05%) 0.829314092 - -0.004164372
7 BD(1)C1(H16) 1s(26.28%)p2.80(73.66%)d0.00(0.06%) 1.184658139 - -0.171397770
8 BD(1)H16(C1) 16s(99.95%)p0.00(0.05%) 0.829314092 - -0.004164372
9 BD(1)O2(C3) 2s(33.56%)p1.97(66.23%)d0.01(0.20%) 1.357167151 - -0.493612334
10 BD(1)C3(O2) 3s(24.67%)p3.05(75.21%)d0.00(0.12%) 0.664431801 - -0.058660063
11 BD(1)C3(C4) 3s(36.76%)p1.72(63.18%)d0.00(0.06%) 1.008972763 - -0.083142051
12 BD(1)C4(C3) 4s(34.78%)p1.87(65.08%)d0.00(0.14%) 0.986146568 - -0.072542654
13 BD(1)C3(C8) 3s(38.31%)p1.61(61.63%)d0.00(0.06%) 1.006889936 - -0.086906183
14 BD(1)C8(C3) 8s(34.92%)p1.86(64.94%)d0.00(0.13%) 0.999753525 - -0.078679234
15 BD(2)C3(C8) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994053528 - -0.125045821
16 BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.067878457 - -0.127345641
17 BD(1)C4(C5) 4s(36.21%)p1.76(63.69%)d0.00(0.10%) 0.988797229 - -0.070182625
18 BD(1)C5(C4) 5s(36.28%)p1.75(63.59%)d0.00(0.13%) 0.994736873 - -0.070483548
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.025890013 - -0.119605762
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.023981211 - -0.122972387
21 BD(1)C4(H13) 4s(28.89%)p2.46(71.07%)d0.00(0.04%) 1.211102211 - -0.142199771
22 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.777952133 - 0.046077667
23 BD(1)C5(C6) 5s(34.24%)p1.92(65.62%)d0.00(0.14%) 1.006178697 - -0.082555076
24 BD(1)C6(C5) 6s(38.71%)p1.58(61.23%)d0.00(0.05%) 1.000565945 - -0.081631580
25 BD(1)C5(H12) 5s(29.33%)p2.41(70.62%)d0.00(0.05%) 1.213507835 - -0.149005453
26 BD(1)H12(C5) 12s(99.96%)p0.00(0.04%) 0.775588931 - 0.041479697
27 BD(1)C6(C7) 6s(39.10%)p1.56(60.84%)d0.00(0.05%) 0.999652830 - -0.078403497
28 BD(1)C7(C6) 7s(34.56%)p1.89(65.30%)d0.00(0.14%) 1.006930955 - -0.080878198
29 BD(2)C6(C7) 6s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.028899762 - -0.131896989
30 BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.028228453 - -0.123528941
31 BD(1)C6(F11) 6s(21.92%)p3.55(77.86%)d0.01(0.22%) 0.568013678 - -0.092064900
32 BD(1)F11(C6) 11s(30.25%)p2.30(69.63%)d0.00(0.12%) 1.459929822 - -0.654451527
33 BD(1)C7(C8) 7s(36.13%)p1.76(63.74%)d0.00(0.13%) 0.990672857 - -0.072534877
34 BD(1)C8(C7) 8s(35.92%)p1.78(63.97%)d0.00(0.11%) 0.991863865 - -0.075528137
35 BD(1)C7(H10) 7s(29.18%)p2.42(70.77%)d0.00(0.05%) 1.212325708 - -0.149526975
36 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.776725530 - 0.039207828
37 BD(1)C8(H9) 8s(29.02%)p2.44(70.94%)d0.00(0.05%) 1.204691395 - -0.144505955
38 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.784900439 - 0.038427420
39 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999250432 - -10.108101425
40 CR(1)O2 s(100.00%) 1.999709572 - -18.961708636
41 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998775014 - -10.108078998
42 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999072874 - -10.037026440
43 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999033967 - -10.040226355
44 CR(1)C6 s(100.00%)p0.00(0.00%) 1.998444650 - -10.128702380
45 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999039757 - -10.040630580
46 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999064158 - -10.041415776
47 CR(1)F11 s(100.00%) 1.999925360 - -24.428121796
48 LP(1)O2 s(37.90%)p1.64(61.97%)d0.00(0.13%) 1.963850608 - -0.553021567
49 LP(2)O2 s(0.00%)p1.00(99.85%)d0.00(0.15%) 1.849553680 - -0.321381689
50 LP(1)F11 s(69.75%)p0.43(30.24%)d0.00(0.01%) 1.989785821 - -1.033818577
51 LP(2)F11 s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.972691076 - -0.415101490
52 LP(3)F11 s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.934084871 - -0.414764503
53 RY*(1)C1 s(20.63%)p2.48(51.22%)d1.36(28.15%) 0.002560532 - 1.153725191
54 RY*(2)C1 s(0.00%)p1.00(27.52%)d2.63(72.48%) 0.001967946 - 1.583497662
55 RY*(3)C1 s(2.87%)p31.80(91.25%)d2.05(5.88%) 0.001580999 - 0.837459995
56 RY*(4)C1 s(8.57%)p6.41(54.94%)d4.26(36.49%) 0.000407983 - 1.746049610
57 RY*(5)C1 s(0.00%)p1.00(92.14%)d0.09(7.86%) 0.000309975 - 0.613456269
58 RY*(6)C1 s(11.56%)p2.85(32.95%)d4.80(55.49%) 0.000139176 - 1.415002970
59 RY*(7)C1 s(3.66%)p17.29(63.27%)d9.04(33.07%) 0.000046609 - 2.960070700
60 RY*(8)C1 s(89.98%)p0.04(3.64%)d0.07(6.38%) 0.000013959 - 0.963032166
61 RY*(9)C1 s(1.57%)p61.27(95.92%)d1.61(2.51%) 0.000005241 - 2.200900474
62 RY*(10)C1 s(48.58%)p0.42(20.39%)d0.64(31.04%) 0.000000665 - 1.369153710
63 RY*(11)C1 s(0.00%)p1.00(64.60%)d0.55(35.40%) 0.000004527 - 1.574422448
64 RY*(12)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000001727 - 2.593395684
65 RY*(13)C1 s(7.57%)p9.38(71.02%)d2.83(21.41%) 0.000007916 - 1.940589107
66 RY*(14)C1 s(0.50%)p6.94(3.48%)d99.99(96.02%) 0.000004148 - 3.204137380
67 RY*(15)C1 s(2.03%)p41.83(84.75%)d6.53(13.22%) 0.000004541 - 1.580653044
68 RY*(16)C1 s(0.00%)p1.00(0.66%)d99.99(99.34%) 0.000004087 - 2.502596118
69 RY*(17)C1 s(0.00%)p1.00(9.05%)d10.05(90.95%) 0.000003102 - 2.152848201
70 RY*(18)C1 s(0.00%)p1.00(6.13%)d15.32(93.87%) 0.000005695 - 2.549852598
71 RY*(19)C1 s(93.40%)p0.07(6.41%)d0.00(0.19%) 0.000000294 - 21.703548769
72 RY*(20)C1 s(3.02%)p4.22(12.74%)d27.90(84.24%) 0.000002636 - 2.479744214
73 RY*(21)C1 s(3.57%)p0.59(2.09%)d26.45(94.34%) 0.000000942 - 2.649439088
74 RY*(22)C1 s(2.37%)p2.67(6.32%)d38.58(91.31%) 0.000001573 - 2.754280393
75 RY*(1)O2 s(16.59%)p4.91(81.37%)d0.12(2.04%) 0.004333274 - 0.752290947
76 RY*(2)O2 s(0.00%)p1.00(98.04%)d0.02(1.96%) 0.003401283 - 0.807341748
77 RY*(3)O2 s(0.78%)p99.99(82.41%)d21.58(16.81%) 0.001070734 - 1.369806782
78 RY*(4)O2 s(6.24%)p13.61(84.93%)d1.41(8.83%) 0.000750641 - 0.872485185
79 RY*(5)O2 s(0.74%)p76.34(56.15%)d58.62(43.12%) 0.000281062 - 1.876725781
80 RY*(6)O2 s(0.00%)p1.00(35.87%)d1.79(64.13%) 0.000161099 - 2.813562923
81 RY*(7)O2 s(52.61%)p0.20(10.66%)d0.70(36.74%) 0.000150255 - 1.867376997
82 RY*(8)O2 s(0.00%)p1.00(12.54%)d6.98(87.46%) 0.000100371 - 3.119810026
83 RY*(9)O2 s(12.55%)p5.87(73.70%)d1.10(13.75%) 0.000038055 - 3.725445209
84 RY*(10)O2 s(15.77%)p1.60(25.25%)d3.74(58.98%) 0.000038987 - 1.776344847
85 RY*(11)O2 s(4.33%)p4.93(21.31%)d17.19(74.36%) 0.000041696 - 2.104178971
86 RY*(12)O2 s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.000000179 - 4.924329003
87 RY*(13)O2 s(78.34%)p0.16(12.92%)d0.11(8.74%) 0.000006342 - 2.075514909
88 RY*(14)O2 s(2.53%)p1.48(3.74%)d36.99(93.72%) 0.000001877 - 6.554962233
89 RY*(15)O2 s(0.00%)p1.00(50.31%)d0.99(49.69%) 0.000001668 - 1.432733019
90 RY*(16)O2 s(0.00%)p1.00(1.12%)d88.07(98.88%) 0.000000024 - 6.758991201
91 RY*(17)O2 s(0.00%)p1.00(2.52%)d38.63(97.48%) 0.000001647 - 3.404356022
92 RY*(18)O2 s(2.38%)p20.12(47.79%)d20.98(49.83%) 0.000009668 - 3.409745348
93 RY*(19)O2 s(0.88%)p99.99(93.28%)d6.62(5.83%) 0.000003942 - 4.303130439
94 RY*(20)O2 s(6.16%)p0.95(5.84%)d14.29(88.00%) 0.000005557 - 6.246081181
95 RY*(21)O2 s(99.82%)p0.00(0.13%)d0.00(0.05%) 0.000000044 - 49.156654016
96 RY*(22)O2 s(0.28%)p3.92(1.10%)d99.99(98.63%) 0.000000221 - 6.771537088
97 RY*(1)C3 s(0.48%)p99.99(96.59%)d6.15(2.93%) 0.006663058 - 1.298521885
98 RY*(2)C3 s(0.23%)p99.99(93.80%)d25.63(5.97%) 0.004002931 - 1.527845397
99 RY*(3)C3 s(16.03%)p0.15(2.36%)d5.09(81.61%) 0.001632451 - 1.751810132
100 RY*(4)C3 s(0.00%)p1.00(10.14%)d8.86(89.86%) 0.001473702 - 1.957949678
101 RY*(5)C3 s(31.78%)p0.11(3.49%)d2.04(64.73%) 0.000735884 - 2.320395993
102 RY*(6)C3 s(0.60%)p54.49(32.89%)d99.99(66.51%) 0.000615819 - 3.084046853
103 RY*(7)C3 s(0.00%)p1.00(2.21%)d44.35(97.79%) 0.000471048 - 2.765642512
104 RY*(8)C3 s(28.66%)p0.65(18.50%)d1.84(52.83%) 0.000336503 - 1.778166266
105 RY*(9)C3 s(0.00%)p1.00(84.52%)d0.18(15.48%) 0.000313542 - 0.946297422
106 RY*(10)C3 s(8.92%)p2.44(21.73%)d7.77(69.34%) 0.000120505 - 3.286292463
107 RY*(11)C3 s(0.00%)p1.00(18.20%)d4.49(81.80%) 0.000093199 - 1.871391120
108 RY*(12)C3 s(22.18%)p0.49(10.82%)d3.02(66.99%) 0.000102894 - 2.154741089
109 RY*(13)C3 s(24.90%)p2.21(55.06%)d0.80(20.04%) 0.000073315 - 6.509863329
110 RY*(14)C3 s(24.84%)p2.36(58.70%)d0.66(16.46%) 0.000034833 - 2.998984795
111 RY*(15)C3 s(22.96%)p2.29(52.68%)d1.06(24.36%) 0.000034235 - 1.721760545
112 RY*(16)C3 s(0.00%)p1.00(7.09%)d13.11(92.91%) 0.000000210 - 1.490979133
113 RY*(17)C3 s(0.00%)p1.00(79.11%)d0.26(20.89%) 0.000003748 - 1.076766209
114 RY*(18)C3 s(0.00%)p1.00(98.77%)d0.01(1.23%) 0.000000095 - 2.763358499
115 RY*(19)C3 s(28.91%)p1.88(54.38%)d0.58(16.71%) 0.000009126 - 3.309035910
116 RY*(20)C3 s(4.70%)p18.54(87.05%)d1.76(8.25%) 0.000009537 - 3.448780440
117 RY*(21)C3 s(82.22%)p0.13(10.53%)d0.09(7.25%) 0.000003976 - 12.149395164
118 RY*(22)C3 s(2.84%)p0.49(1.39%)d33.76(95.78%) 0.000003478 - 3.430009980
119 RY*(1)C4 s(0.15%)p99.99(88.79%)d73.53(11.06%) 0.005751389 - 1.351789250
120 RY*(2)C4 s(1.02%)p94.90(96.59%)d2.35(2.39%) 0.002695347 - 1.110380235
121 RY*(3)C4 s(0.00%)p1.00(68.54%)d0.46(31.46%) 0.000775812 - 0.708953756
122 RY*(4)C4 s(41.83%)p0.21(8.58%)d1.19(49.60%) 0.000744166 - 2.059699252
123 RY*(5)C4 s(0.00%)p1.00(15.68%)d5.38(84.32%) 0.000389692 - 2.388543811
124 RY*(6)C4 s(11.19%)p3.14(35.08%)d4.80(53.73%) 0.000391060 - 2.379996322
125 RY*(7)C4 s(27.23%)p0.91(24.70%)d1.77(48.08%) 0.000190919 - 2.204888597
126 RY*(8)C4 s(0.00%)p1.00(24.82%)d3.03(75.18%) 0.000165950 - 1.022840999
127 RY*(9)C4 s(46.74%)p0.28(13.30%)d0.85(39.95%) 0.000126583 - 1.541406179
128 RY*(10)C4 s(6.31%)p1.42(8.96%)d13.42(84.73%) 0.000107273 - 2.143249652
129 RY*(11)C4 s(18.00%)p2.03(36.48%)d2.53(45.52%) 0.000050281 - 3.480383699
130 RY*(12)C4 s(3.08%)p14.55(44.81%)d16.92(52.11%) 0.000024379 - 2.627106647
131 RY*(13)C4 s(8.62%)p7.91(68.18%)d2.69(23.20%) 0.000019591 - 2.442016513
132 RY*(14)C4 s(25.62%)p1.97(50.55%)d0.93(23.83%) 0.000022960 - 2.435130400
133 RY*(15)C4 s(0.00%)p1.00(90.68%)d0.10(9.32%) 0.000019099 - 0.904132773
134 RY*(16)C4 s(15.47%)p4.16(64.39%)d1.30(20.14%) 0.000015694 - 2.111907436
135 RY*(17)C4 s(0.00%)p1.00(92.57%)d0.08(7.43%) 0.000000718 - 2.521162124
136 RY*(18)C4 s(86.53%)p0.13(11.53%)d0.02(1.94%) 0.000000533 - 18.746354186
137 RY*(19)C4 s(7.57%)p5.29(40.07%)d6.91(52.36%) 0.000006001 - 2.693109114
138 RY*(20)C4 s(0.00%)p1.00(5.53%)d17.08(94.47%) 0.000000410 - 2.093457326
139 RY*(21)C4 s(0.00%)p1.00(2.23%)d43.78(97.77%) 0.000000747 - 2.747401948
140 RY*(22)C4 s(0.77%)p10.66(8.16%)d99.99(91.08%) 0.000001805 - 3.256457956
141 RY*(1)C5 s(0.38%)p99.99(84.83%)d38.42(14.79%) 0.005214875 - 1.338140454
142 RY*(2)C5 s(0.11%)p99.99(98.25%)d15.30(1.64%) 0.002681995 - 1.081888865
143 RY*(3)C5 s(0.00%)p1.00(63.11%)d0.58(36.89%) 0.000711203 - 0.589680765
144 RY*(4)C5 s(54.32%)p0.16(8.58%)d0.68(37.10%) 0.000691911 - 1.868966993
145 RY*(5)C5 s(0.00%)p1.00(5.96%)d15.78(94.04%) 0.000506112 - 2.221398256
146 RY*(6)C5 s(36.17%)p0.60(21.82%)d1.16(42.01%) 0.000271145 - 1.832337642
147 RY*(7)C5 s(7.30%)p7.21(52.58%)d5.50(40.13%) 0.000203642 - 2.940571988
148 RY*(8)C5 s(0.00%)p1.00(43.66%)d1.29(56.34%) 0.000184860 - 0.900475156
149 RY*(9)C5 s(26.83%)p1.62(43.48%)d1.11(29.69%) 0.000120037 - 1.940356990
150 RY*(10)C5 s(2.20%)p19.07(41.90%)d25.43(55.90%) 0.000070152 - 3.167186221
151 RY*(11)C5 s(3.22%)p5.41(17.44%)d24.62(79.34%) 0.000051214 - 2.889865686
152 RY*(12)C5 s(5.39%)p6.66(35.92%)d10.88(58.68%) 0.000012622 - 2.828991817
153 RY*(13)C5 s(15.14%)p4.97(75.18%)d0.64(9.68%) 0.000014508 - 2.402147378
154 RY*(14)C5 s(8.94%)p3.54(31.61%)d6.65(59.45%) 0.000010556 - 2.798837189
155 RY*(15)C5 s(0.00%)p1.00(84.39%)d0.18(15.61%) 0.000003638 - 0.480058583
156 RY*(16)C5 s(0.00%)p1.00(1.57%)d62.85(98.43%) 0.000002431 - 3.144178380
157 RY*(17)C5 s(52.51%)p0.83(43.79%)d0.07(3.70%) 0.000005719 - 1.693196957
158 RY*(18)C5 s(0.00%)p1.00(3.58%)d26.96(96.42%) 0.000004161 - 2.244414343
159 RY*(19)C5 s(0.00%)p1.00(97.77%)d0.02(2.23%) 0.000001475 - 2.781906650
160 RY*(20)C5 s(5.54%)p5.34(29.56%)d11.72(64.90%) 0.000009088 - 3.330601591
161 RY*(21)C5 s(81.40%)p0.14(11.11%)d0.09(7.49%) 0.000001409 - 16.733841692
162 RY*(22)C5 s(0.70%)p5.92(4.12%)d99.99(95.18%) 0.000001812 - 3.575429386
163 RY*(1)C6 s(2.64%)p35.87(94.84%)d0.95(2.52%) 0.007866807 - 1.110283846
164 RY*(2)C6 s(0.02%)p99.99(92.99%)d99.99(6.99%) 0.003979043 - 1.711463592
165 RY*(3)C6 s(0.00%)p1.00(21.38%)d3.68(78.62%) 0.001767915 - 1.377472936
166 RY*(4)C6 s(16.51%)p1.15(18.92%)d3.91(64.58%) 0.001662497 - 1.973851775
167 RY*(5)C6 s(9.33%)p3.22(30.05%)d6.50(60.63%) 0.001562165 - 1.937895258
168 RY*(6)C6 s(29.71%)p0.03(0.89%)d2.34(69.41%) 0.000593222 - 2.053814617
169 RY*(7)C6 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000475339 - 2.768421914
170 RY*(8)C6 s(0.12%)p99.99(33.98%)d99.99(65.91%) 0.000301006 - 2.503789463
171 RY*(9)C6 s(0.00%)p1.00(76.09%)d0.31(23.91%) 0.000248039 - 1.251396513
172 RY*(10)C6 s(39.21%)p0.27(10.44%)d1.28(50.34%) 0.000171189 - 2.758850200
173 RY*(11)C6 s(20.15%)p0.28(5.57%)d3.69(74.29%) 0.000126168 - 3.482659463
174 RY*(12)C6 s(76.32%)p0.08(6.33%)d0.23(17.34%) 0.000025880 - 4.736179727
175 RY*(13)C6 s(6.91%)p12.97(89.70%)d0.49(3.39%) 0.000026643 - 3.458876535
176 RY*(14)C6 s(4.11%)p18.59(76.47%)d4.72(19.42%) 0.000008044 - 1.254725727
177 RY*(15)C6 s(0.51%)p62.42(32.11%)d99.99(67.37%) 0.000008093 - 2.843113207
178 RY*(16)C6 s(1.22%)p80.16(98.04%)d0.60(0.73%) 0.000012851 - 1.539906850
179 RY*(17)C6 s(0.00%)p1.00(90.15%)d0.11(9.85%) 0.000002439 - 0.606549558
180 RY*(18)C6 s(0.00%)p1.00(14.06%)d6.11(85.94%) 0.000000335 - 2.002878703
181 RY*(19)C6 s(0.00%)p1.00(97.43%)d0.03(2.57%) 0.000000629 - 2.761649198
182 RY*(20)C6 s(85.25%)p0.08(6.93%)d0.09(7.82%) 0.000000333 - 14.043654276
183 RY*(21)C6 s(0.00%)p1.00(0.88%)d99.99(99.12%) 0.000000576 - 1.658940400
184 RY*(22)C6 s(8.24%)p0.34(2.82%)d10.80(88.94%) 0.000002913 - 3.410516943
185 RY*(1)C7 s(0.39%)p99.99(85.87%)d35.01(13.73%) 0.005370856 - 1.327647181
186 RY*(2)C7 s(0.47%)p99.99(98.07%)d3.14(1.46%) 0.002862132 - 1.056463331
187 RY*(3)C7 s(0.00%)p1.00(79.12%)d0.26(20.88%) 0.000840254 - 0.560704923
188 RY*(4)C7 s(59.90%)p0.13(7.64%)d0.54(32.46%) 0.000826007 - 1.939571888
189 RY*(5)C7 s(0.00%)p1.00(2.32%)d42.13(97.68%) 0.000550514 - 2.223597879
190 RY*(6)C7 s(36.38%)p0.57(20.77%)d1.18(42.85%) 0.000262972 - 1.601623811
191 RY*(7)C7 s(6.55%)p6.55(42.94%)d7.71(50.50%) 0.000189552 - 2.623933406
192 RY*(8)C7 s(0.00%)p1.00(30.35%)d2.29(69.65%) 0.000157474 - 1.051393243
193 RY*(9)C7 s(26.83%)p1.57(42.11%)d1.16(31.06%) 0.000119071 - 1.891693645
194 RY*(10)C7 s(2.37%)p19.45(46.05%)d21.78(51.58%) 0.000068248 - 3.492067417
195 RY*(11)C7 s(1.90%)p16.52(31.43%)d35.03(66.66%) 0.000061423 - 2.485518947
196 RY*(12)C7 s(0.00%)p1.00(97.66%)d0.02(2.34%) 0.000004349 - 2.684221998
197 RY*(13)C7 s(44.08%)p1.20(52.88%)d0.07(3.04%) 0.000007733 - 1.042815539
198 RY*(14)C7 s(12.15%)p1.64(19.93%)d5.59(67.92%) 0.000013318 - 3.336116478
199 RY*(15)C7 s(3.79%)p6.45(24.46%)d18.92(71.75%) 0.000013852 - 3.232234997
200 RY*(16)C7 s(0.00%)p1.00(32.69%)d2.06(67.31%) 0.000004328 - 2.019668597
201 RY*(17)C7 s(7.71%)p9.96(76.72%)d2.02(15.57%) 0.000011881 - 0.891660805
202 RY*(18)C7 s(0.00%)p1.00(2.94%)d33.02(97.06%) 0.000002315 - 2.352146705
203 RY*(19)C7 s(3.20%)p12.62(40.38%)d17.63(56.42%) 0.000007313 - 2.158981231
204 RY*(20)C7 s(0.00%)p1.00(54.97%)d0.82(45.03%) 0.000000186 - 1.455914224
205 RY*(21)C7 s(92.40%)p0.06(5.26%)d0.03(2.34%) 0.000001216 - 19.948585874
206 RY*(22)C7 s(2.01%)p2.82(5.67%)d46.02(92.33%) 0.000002653 - 3.368339190
207 RY*(1)C8 s(0.21%)p99.99(85.66%)d66.28(14.12%) 0.004494464 - 1.360879621
208 RY*(2)C8 s(1.02%)p96.01(98.37%)d0.59(0.60%) 0.001621963 - 1.616741969
209 RY*(3)C8 s(0.00%)p1.00(90.35%)d0.11(9.65%) 0.001196759 - 0.380619683
210 RY*(4)C8 s(29.15%)p0.61(17.75%)d1.82(53.09%) 0.000718504 - 1.793974379
211 RY*(5)C8 s(0.00%)p1.00(15.03%)d5.65(84.97%) 0.000493029 - 2.250245191
212 RY*(6)C8 s(16.74%)p2.95(49.40%)d2.02(33.86%) 0.000367565 - 1.893485614
213 RY*(7)C8 s(45.55%)p0.19(8.54%)d1.01(45.91%) 0.000257121 - 1.585443867
214 RY*(8)C8 s(0.00%)p1.00(18.69%)d4.35(81.31%) 0.000216544 - 0.777997818
215 RY*(9)C8 s(20.79%)p2.64(54.92%)d1.17(24.29%) 0.000181621 - 1.235808439
216 RY*(10)C8 s(31.58%)p0.16(5.16%)d2.00(63.26%) 0.000096539 - 1.924422767
217 RY*(11)C8 s(9.98%)p0.85(8.44%)d8.17(81.58%) 0.000073037 - 3.279433043
218 RY*(12)C8 s(8.57%)p4.39(37.61%)d6.28(53.82%) 0.000035984 - 3.224577527
219 RY*(13)C8 s(11.72%)p5.65(66.23%)d1.88(22.05%) 0.000044643 - 3.921625674
220 RY*(14)C8 s(0.00%)p1.00(32.18%)d2.11(67.82%) 0.000032262 - 1.166741920
221 RY*(15)C8 s(11.49%)p2.86(32.91%)d4.84(55.60%) 0.000015150 - 3.897781218
222 RY*(16)C8 s(16.19%)p3.10(50.22%)d2.07(33.59%) 0.000011590 - 2.420485299
223 RY*(17)C8 s(0.00%)p1.00(95.30%)d0.05(4.70%) 0.000000238 - 2.852121751
224 RY*(18)C8 s(0.00%)p1.00(44.30%)d1.26(55.70%) 0.000008708 - 1.801732199
225 RY*(19)C8 s(0.00%)p1.00(4.20%)d22.82(95.80%) 0.000000357 - 3.196054054
226 RY*(20)C8 s(10.88%)p6.41(69.72%)d1.78(19.41%) 0.000009507 - 1.591046640
227 RY*(21)C8 s(85.16%)p0.17(14.12%)d0.01(0.72%) 0.000003151 - 17.668073767
228 RY*(22)C8 s(1.10%)p0.98(1.08%)d88.63(97.82%) 0.000002098 - 3.525771045
229 RY*(1)H9 s(99.30%)p0.01(0.70%) 0.000826895 - 1.168178748
230 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000249957 - 1.947626829
231 RY*(3)H9 s(96.00%)p0.04(4.00%) 0.000157260 - 1.943829085
232 RY*(4)H9 s(4.17%)p22.96(95.83%) 0.000062240 - 2.783326106
233 RY*(5)H9 s(0.56%)p99.99(99.44%) 0.000033955 - 2.644761526
234 RY*(1)H10 s(99.84%)p0.00(0.16%) 0.000802336 - 1.131007065
235 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000213613 - 1.928089633
236 RY*(3)H10 s(89.13%)p0.12(10.87%) 0.000159115 - 2.077982446
237 RY*(4)H10 s(5.39%)p17.56(94.61%) 0.000038511 - 2.586137279
238 RY*(5)H10 s(5.67%)p16.62(94.33%) 0.000047112 - 2.658474996
239 RY*(1)F11 s(0.06%)p99.99(98.41%)d25.45(1.53%) 0.002494208 - 0.631855000
240 RY*(2)F11 s(0.00%)p1.00(82.31%)d0.21(17.69%) 0.000989064 - 0.962040957
241 RY*(3)F11 s(55.99%)p0.75(41.98%)d0.04(2.03%) 0.000520203 - 1.229475264
242 RY*(4)F11 s(38.95%)p1.39(54.21%)d0.18(6.84%) 0.000380681 - 0.923771578
243 RY*(5)F11 s(0.07%)p32.42(2.25%)d99.99(97.68%) 0.000056987 - 3.245747070
244 RY*(6)F11 s(0.00%)p1.00(95.62%)d0.05(4.38%) 0.000030429 - 1.050458229
245 RY*(7)F11 s(2.79%)p24.90(69.53%)d9.91(27.68%) 0.000036151 - 4.165215233
246 RY*(8)F11 s(92.70%)p0.01(0.63%)d0.07(6.67%) 0.000002476 - 1.670613741
247 RY*(9)F11 s(0.87%)p99.99(98.76%)d0.42(0.37%) 0.000004390 - 3.756640561
248 RY*(10)F11 s(0.01%)p99.99(99.10%)d75.57(0.89%) 0.000004524 - 1.648220920
249 RY*(11)F11 s(0.02%)p99.99(99.08%)d59.45(0.90%) 0.000000211 - 6.344657085
250 RY*(12)F11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000018 - 6.252704794
251 RY*(13)F11 s(99.93%)p0.00(0.05%)d0.00(0.02%) 0.000000027 - 66.665799998
252 RY*(14)F11 s(0.01%)p1.00(1.00%)d99.46(99.00%) 0.000000483 - 8.947488023
253 RY*(15)F11 s(0.00%)p1.00(1.42%)d69.34(98.58%) 0.000009712 - 2.176951231
254 RY*(16)F11 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000702 - 9.046496090
255 RY*(17)F11 s(0.00%)p1.00(20.03%)d3.99(79.97%) 0.000000349 - 2.287673701
256 RY*(18)F11 s(0.00%)p1.00(0.68%)d99.99(99.32%) 0.000000011 - 9.125132499
257 RY*(19)F11 s(6.52%)p4.27(27.85%)d10.06(65.62%) 0.000006847 - 2.776541761
258 RY*(20)F11 s(0.16%)p6.24(0.99%)d99.99(98.85%) 0.000000935 - 9.240223931
259 RY*(21)F11 s(1.87%)p3.14(5.87%)d49.34(92.26%) 0.000006035 - 2.449405136
260 RY*(22)F11 s(0.05%)p9.72(0.48%)d99.99(99.47%) 0.000000212 - 9.217397733
261 RY*(1)H12 s(99.98%)p0.00(0.02%) 0.000713846 - 1.135178590
262 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000207813 - 1.930169734
263 RY*(3)H12 s(87.58%)p0.14(12.42%) 0.000163985 - 2.074210825
264 RY*(4)H12 s(2.64%)p36.82(97.36%) 0.000041406 - 2.576705560
265 RY*(5)H12 s(9.84%)p9.16(90.16%) 0.000050648 - 2.652475609
266 RY*(1)H13 s(99.77%)p0.00(0.23%) 0.000877979 - 1.453924821
267 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000213550 - 1.950847341
268 RY*(3)H13 s(92.38%)p0.08(7.62%) 0.000162137 - 1.826810376
269 RY*(4)H13 s(0.79%)p99.99(99.21%) 0.000038420 - 2.679210807
270 RY*(5)H13 s(7.10%)p13.08(92.90%) 0.000045206 - 2.605218536
271 RY*(1)H14 s(93.54%)p0.07(6.46%) 0.000362708 - 0.592985941
272 RY*(2)H14 s(67.52%)p0.48(32.48%) 0.000161304 - 2.077738433
273 RY*(3)H14 s(0.00%)p1.00(100.00%) 0.000125477 - 1.808521429
274 RY*(4)H14 s(34.66%)p1.88(65.34%) 0.000058142 - 2.095332558
275 RY*(5)H14 s(4.33%)p22.09(95.67%) 0.000018277 - 2.646155534
276 RY*(1)H15 s(97.38%)p0.03(2.62%) 0.001607314 - 0.562065825
277 RY*(2)H15 s(43.78%)p1.28(56.22%) 0.000210520 - 2.080912970
278 RY*(3)H15 s(9.73%)p9.27(90.27%) 0.000103898 - 1.912210103
279 RY*(4)H15 s(47.89%)p1.09(52.11%) 0.000078772 - 2.011961983
280 RY*(5)H15 s(1.27%)p77.88(98.73%) 0.000036725 - 2.794106729
281 RY*(1)H16 s(97.38%)p0.03(2.62%) 0.001607314 - 0.562065825
282 RY*(2)H16 s(43.78%)p1.28(56.22%) 0.000210520 - 2.080912970
283 RY*(3)H16 s(9.73%)p9.27(90.27%) 0.000103898 - 1.912210103
284 RY*(4)H16 s(47.89%)p1.09(52.11%) 0.000078772 - 2.011961982
285 RY*(5)H16 s(1.27%)p77.88(98.73%) 0.000036725 - 2.794106729

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 3063, 3064 1.992986956 - -0.830868274
2 BD(1)C1-H14 3065, 3066 1.991257371 - -0.535688483
3 BD(1)C1-H15 3067, 3068 1.994513802 - -0.539419042
4 BD(1)C1-H16 3069, 3070 1.994513802 - -0.539419042
5 BD(1)O2-C3 3071, 3072 1.991265776 - -0.902593184
6 BD(1)C3-C4 3073, 3074 1.972643256 - -0.707421237
7 BD(1)C3-C8 3075, 3076 1.978091857 - -0.718964860
8 BD(2)C3-C8 3077, 3078 1.671343512 - -0.268934371
9 BD(1)C4-C5 3079, 3080 1.971731965 - -0.711961957
10 BD(2)C4-C5 3081, 3082 1.714569835 - -0.263821100
11 BD(1)C4-H13 3083, 3084 1.976429386 - -0.522328074
12 BD(1)C5-C6 3085, 3086 1.979635848 - -0.719998797
13 BD(1)C5-H12 3087, 3088 1.976791146 - -0.529639260
14 BD(1)C6-C7 3089, 3090 1.980115230 - -0.725348344
15 BD(2)C6-C7 3091, 3092 1.686980738 - -0.273166288
16 BD(1)C6-F11 3093, 3094 1.995413749 - -1.006657963
17 BD(1)C7-C8 3095, 3096 1.969830881 - -0.707101177
18 BD(1)C7-H10 3097, 3098 1.976631766 - -0.529659016
19 BD(1)C8-H9 3099, 3100 1.975979038 - -0.532616295
20 CR(1)C1 3101 1.999250432 - -10.108101425
21 CR(1)O2 3102 1.999709572 - -18.961708636
22 CR(1)C3 3103 1.998775014 - -10.108078998
23 CR(1)C4 3104 1.999072874 - -10.037026440
24 CR(1)C5 3105 1.999033967 - -10.040226355
25 CR(1)C6 3106 1.998444650 - -10.128702380
26 CR(1)C7 3107 1.999039757 - -10.040630580
27 CR(1)C8 3108 1.999064158 - -10.041415776
28 CR(1)F11 3109 1.999925360 - -24.428121796
29 LP(1)O2 3110 1.963850607 - -0.553021567
30 LP(2)O2 3111 1.849553680 - -0.321381689
31 LP(1)F11 3112 1.989785821 - -1.033818577
32 LP(2)F11 3113 1.972691076 - -0.415101490
33 LP(3)F11 3114 1.934084871 - -0.414764503
34 RY*(1)C1 3115 0.002560532 - 1.153725191
35 RY*(2)C1 3116 0.001967946 - 1.583497662
36 RY*(3)C1 3117 0.001580999 - 0.837459995
37 RY*(4)C1 3118 0.000407983 - 1.746049610
38 RY*(5)C1 3119 0.000309975 - 0.613456269
39 RY*(6)C1 3120 0.000139176 - 1.415002970
40 RY*(7)C1 3121 0.000046609 - 2.960070700
41 RY*(8)C1 3122 0.000013959 - 0.963032166
42 RY*(9)C1 3123 0.000005241 - 2.200900474
43 RY*(10)C1 3124 0.000000665 - 1.369153710
44 RY*(11)C1 3125 0.000004527 - 1.574422448
45 RY*(12)C1 3126 0.000001727 - 2.593395684
46 RY*(13)C1 3127 0.000007916 - 1.940589107
47 RY*(14)C1 3128 0.000004148 - 3.204137380
48 RY*(15)C1 3129 0.000004541 - 1.580653044
49 RY*(16)C1 3130 0.000004087 - 2.502596118
50 RY*(17)C1 3131 0.000003102 - 2.152848201
51 RY*(18)C1 3132 0.000005695 - 2.549852598
52 RY*(19)C1 3133 0.000000294 - 21.703548769
53 RY*(20)C1 3134 0.000002636 - 2.479744214
54 RY*(21)C1 3135 0.000000942 - 2.649439088
55 RY*(22)C1 3136 0.000001573 - 2.754280393
56 RY*(1)O2 3137 0.004333274 - 0.752290947
57 RY*(2)O2 3138 0.003401283 - 0.807341748
58 RY*(3)O2 3139 0.001070734 - 1.369806782
59 RY*(4)O2 3140 0.000750641 - 0.872485185
60 RY*(5)O2 3141 0.000281062 - 1.876725781
61 RY*(6)O2 3142 0.000161099 - 2.813562923
62 RY*(7)O2 3143 0.000150255 - 1.867376997
63 RY*(8)O2 3144 0.000100371 - 3.119810026
64 RY*(9)O2 3145 0.000038055 - 3.725445209
65 RY*(10)O2 3146 0.000038987 - 1.776344847
66 RY*(11)O2 3147 0.000041696 - 2.104178971
67 RY*(12)O2 3148 0.000000179 - 4.924329003
68 RY*(13)O2 3149 0.000006342 - 2.075514909
69 RY*(14)O2 3150 0.000001877 - 6.554962233
70 RY*(15)O2 3151 0.000001668 - 1.432733019
71 RY*(16)O2 3152 0.000000024 - 6.758991201
72 RY*(17)O2 3153 0.000001647 - 3.404356022
73 RY*(18)O2 3154 0.000009668 - 3.409745348
74 RY*(19)O2 3155 0.000003942 - 4.303130439
75 RY*(20)O2 3156 0.000005557 - 6.246081181
76 RY*(21)O2 3157 0.000000044 - 49.156654016
77 RY*(22)O2 3158 0.000000221 - 6.771537088
78 RY*(1)C3 3159 0.006663058 - 1.298521885
79 RY*(2)C3 3160 0.004002931 - 1.527845397
80 RY*(3)C3 3161 0.001632451 - 1.751810132
81 RY*(4)C3 3162 0.001473702 - 1.957949678
82 RY*(5)C3 3163 0.000735884 - 2.320395993
83 RY*(6)C3 3164 0.000615819 - 3.084046853
84 RY*(7)C3 3165 0.000471048 - 2.765642512
85 RY*(8)C3 3166 0.000336503 - 1.778166266
86 RY*(9)C3 3167 0.000313542 - 0.946297422
87 RY*(10)C3 3168 0.000120505 - 3.286292463
88 RY*(11)C3 3169 0.000093199 - 1.871391120
89 RY*(12)C3 3170 0.000102894 - 2.154741089
90 RY*(13)C3 3171 0.000073315 - 6.509863329
91 RY*(14)C3 3172 0.000034833 - 2.998984795
92 RY*(15)C3 3173 0.000034235 - 1.721760545
93 RY*(16)C3 3174 0.000000210 - 1.490979133
94 RY*(17)C3 3175 0.000003748 - 1.076766209
95 RY*(18)C3 3176 0.000000095 - 2.763358499
96 RY*(19)C3 3177 0.000009126 - 3.309035910
97 RY*(20)C3 3178 0.000009537 - 3.448780440
98 RY*(21)C3 3179 0.000003976 - 12.149395164
99 RY*(22)C3 3180 0.000003478 - 3.430009980
100 RY*(1)C4 3181 0.005751389 - 1.351789250
101 RY*(2)C4 3182 0.002695347 - 1.110380235
102 RY*(3)C4 3183 0.000775812 - 0.708953756
103 RY*(4)C4 3184 0.000744166 - 2.059699252
104 RY*(5)C4 3185 0.000389692 - 2.388543811
105 RY*(6)C4 3186 0.000391060 - 2.379996322
106 RY*(7)C4 3187 0.000190919 - 2.204888597
107 RY*(8)C4 3188 0.000165950 - 1.022840999
108 RY*(9)C4 3189 0.000126583 - 1.541406179
109 RY*(10)C4 3190 0.000107273 - 2.143249652
110 RY*(11)C4 3191 0.000050281 - 3.480383699
111 RY*(12)C4 3192 0.000024379 - 2.627106647
112 RY*(13)C4 3193 0.000019591 - 2.442016513
113 RY*(14)C4 3194 0.000022960 - 2.435130400
114 RY*(15)C4 3195 0.000019099 - 0.904132773
115 RY*(16)C4 3196 0.000015694 - 2.111907436
116 RY*(17)C4 3197 0.000000718 - 2.521162124
117 RY*(18)C4 3198 0.000000533 - 18.746354186
118 RY*(19)C4 3199 0.000006001 - 2.693109114
119 RY*(20)C4 3200 0.000000410 - 2.093457326
120 RY*(21)C4 3201 0.000000747 - 2.747401948
121 RY*(22)C4 3202 0.000001805 - 3.256457956
122 RY*(1)C5 3203 0.005214875 - 1.338140454
123 RY*(2)C5 3204 0.002681995 - 1.081888865
124 RY*(3)C5 3205 0.000711203 - 0.589680765
125 RY*(4)C5 3206 0.000691911 - 1.868966993
126 RY*(5)C5 3207 0.000506112 - 2.221398256
127 RY*(6)C5 3208 0.000271145 - 1.832337642
128 RY*(7)C5 3209 0.000203642 - 2.940571988
129 RY*(8)C5 3210 0.000184860 - 0.900475156
130 RY*(9)C5 3211 0.000120037 - 1.940356990
131 RY*(10)C5 3212 0.000070152 - 3.167186221
132 RY*(11)C5 3213 0.000051214 - 2.889865686
133 RY*(12)C5 3214 0.000012622 - 2.828991817
134 RY*(13)C5 3215 0.000014508 - 2.402147378
135 RY*(14)C5 3216 0.000010556 - 2.798837189
136 RY*(15)C5 3217 0.000003638 - 0.480058583
137 RY*(16)C5 3218 0.000002431 - 3.144178380
138 RY*(17)C5 3219 0.000005719 - 1.693196957
139 RY*(18)C5 3220 0.000004161 - 2.244414343
140 RY*(19)C5 3221 0.000001475 - 2.781906650
141 RY*(20)C5 3222 0.000009088 - 3.330601591
142 RY*(21)C5 3223 0.000001409 - 16.733841692
143 RY*(22)C5 3224 0.000001812 - 3.575429386
144 RY*(1)C6 3225 0.007866807 - 1.110283846
145 RY*(2)C6 3226 0.003979043 - 1.711463592
146 RY*(3)C6 3227 0.001767915 - 1.377472936
147 RY*(4)C6 3228 0.001662497 - 1.973851775
148 RY*(5)C6 3229 0.001562165 - 1.937895258
149 RY*(6)C6 3230 0.000593222 - 2.053814617
150 RY*(7)C6 3231 0.000475339 - 2.768421914
151 RY*(8)C6 3232 0.000301006 - 2.503789463
152 RY*(9)C6 3233 0.000248039 - 1.251396513
153 RY*(10)C6 3234 0.000171189 - 2.758850200
154 RY*(11)C6 3235 0.000126168 - 3.482659463
155 RY*(12)C6 3236 0.000025880 - 4.736179727
156 RY*(13)C6 3237 0.000026643 - 3.458876535
157 RY*(14)C6 3238 0.000008044 - 1.254725727
158 RY*(15)C6 3239 0.000008093 - 2.843113207
159 RY*(16)C6 3240 0.000012851 - 1.539906850
160 RY*(17)C6 3241 0.000002439 - 0.606549558
161 RY*(18)C6 3242 0.000000335 - 2.002878703
162 RY*(19)C6 3243 0.000000629 - 2.761649198
163 RY*(20)C6 3244 0.000000333 - 14.043654276
164 RY*(21)C6 3245 0.000000576 - 1.658940400
165 RY*(22)C6 3246 0.000002913 - 3.410516943
166 RY*(1)C7 3247 0.005370856 - 1.327647181
167 RY*(2)C7 3248 0.002862132 - 1.056463331
168 RY*(3)C7 3249 0.000840254 - 0.560704923
169 RY*(4)C7 3250 0.000826007 - 1.939571888
170 RY*(5)C7 3251 0.000550514 - 2.223597879
171 RY*(6)C7 3252 0.000262972 - 1.601623811
172 RY*(7)C7 3253 0.000189552 - 2.623933406
173 RY*(8)C7 3254 0.000157474 - 1.051393243
174 RY*(9)C7 3255 0.000119071 - 1.891693645
175 RY*(10)C7 3256 0.000068248 - 3.492067417
176 RY*(11)C7 3257 0.000061423 - 2.485518947
177 RY*(12)C7 3258 0.000004349 - 2.684221998
178 RY*(13)C7 3259 0.000007733 - 1.042815539
179 RY*(14)C7 3260 0.000013318 - 3.336116478
180 RY*(15)C7 3261 0.000013852 - 3.232234997
181 RY*(16)C7 3262 0.000004328 - 2.019668597
182 RY*(17)C7 3263 0.000011881 - 0.891660805
183 RY*(18)C7 3264 0.000002315 - 2.352146705
184 RY*(19)C7 3265 0.000007313 - 2.158981231
185 RY*(20)C7 3266 0.000000186 - 1.455914224
186 RY*(21)C7 3267 0.000001216 - 19.948585874
187 RY*(22)C7 3268 0.000002653 - 3.368339190
188 RY*(1)C8 3269 0.004494464 - 1.360879621
189 RY*(2)C8 3270 0.001621963 - 1.616741969
190 RY*(3)C8 3271 0.001196759 - 0.380619683
191 RY*(4)C8 3272 0.000718504 - 1.793974379
192 RY*(5)C8 3273 0.000493029 - 2.250245191
193 RY*(6)C8 3274 0.000367565 - 1.893485614
194 RY*(7)C8 3275 0.000257121 - 1.585443867
195 RY*(8)C8 3276 0.000216544 - 0.777997818
196 RY*(9)C8 3277 0.000181621 - 1.235808439
197 RY*(10)C8 3278 0.000096539 - 1.924422767
198 RY*(11)C8 3279 0.000073037 - 3.279433043
199 RY*(12)C8 3280 0.000035984 - 3.224577527
200 RY*(13)C8 3281 0.000044643 - 3.921625674
201 RY*(14)C8 3282 0.000032262 - 1.166741920
202 RY*(15)C8 3283 0.000015150 - 3.897781218
203 RY*(16)C8 3284 0.000011590 - 2.420485299
204 RY*(17)C8 3285 0.000000238 - 2.852121751
205 RY*(18)C8 3286 0.000008708 - 1.801732199
206 RY*(19)C8 3287 0.000000357 - 3.196054054
207 RY*(20)C8 3288 0.000009507 - 1.591046640
208 RY*(21)C8 3289 0.000003151 - 17.668073767
209 RY*(22)C8 3290 0.000002098 - 3.525771045
210 RY*(1)H9 3291 0.000826895 - 1.168178748
211 RY*(2)H9 3292 0.000249957 - 1.947626829
212 RY*(3)H9 3293 0.000157260 - 1.943829085
213 RY*(4)H9 3294 0.000062240 - 2.783326106
214 RY*(5)H9 3295 0.000033955 - 2.644761526
215 RY*(1)H10 3296 0.000802336 - 1.131007065
216 RY*(2)H10 3297 0.000213613 - 1.928089633
217 RY*(3)H10 3298 0.000159115 - 2.077982446
218 RY*(4)H10 3299 0.000038511 - 2.586137279
219 RY*(5)H10 3300 0.000047112 - 2.658474996
220 RY*(1)F11 3301 0.002494208 - 0.631855000
221 RY*(2)F11 3302 0.000989064 - 0.962040957
222 RY*(3)F11 3303 0.000520203 - 1.229475264
223 RY*(4)F11 3304 0.000380681 - 0.923771578
224 RY*(5)F11 3305 0.000056987 - 3.245747070
225 RY*(6)F11 3306 0.000030429 - 1.050458229
226 RY*(7)F11 3307 0.000036151 - 4.165215233
227 RY*(8)F11 3308 0.000002476 - 1.670613741
228 RY*(9)F11 3309 0.000004390 - 3.756640561
229 RY*(10)F11 3310 0.000004524 - 1.648220920
230 RY*(11)F11 3311 0.000000211 - 6.344657085
231 RY*(12)F11 3312 0.000000018 - 6.252704794
232 RY*(13)F11 3313 0.000000027 - 66.665799998
233 RY*(14)F11 3314 0.000000483 - 8.947488023
234 RY*(15)F11 3315 0.000009712 - 2.176951231
235 RY*(16)F11 3316 0.000000702 - 9.046496090
236 RY*(17)F11 3317 0.000000349 - 2.287673701
237 RY*(18)F11 3318 0.000000011 - 9.125132499
238 RY*(19)F11 3319 0.000006847 - 2.776541761
239 RY*(20)F11 3320 0.000000935 - 9.240223931
240 RY*(21)F11 3321 0.000006035 - 2.449405136
241 RY*(22)F11 3322 0.000000212 - 9.217397733
242 RY*(1)H12 3323 0.000713846 - 1.135178590
243 RY*(2)H12 3324 0.000207813 - 1.930169734
244 RY*(3)H12 3325 0.000163985 - 2.074210825
245 RY*(4)H12 3326 0.000041406 - 2.576705560
246 RY*(5)H12 3327 0.000050648 - 2.652475609
247 RY*(1)H13 3328 0.000877979 - 1.453924821
248 RY*(2)H13 3329 0.000213550 - 1.950847341
249 RY*(3)H13 3330 0.000162137 - 1.826810376
250 RY*(4)H13 3331 0.000038420 - 2.679210807
251 RY*(5)H13 3332 0.000045206 - 2.605218536
252 RY*(1)H14 3333 0.000362708 - 0.592985941
253 RY*(2)H14 3334 0.000161304 - 2.077738433
254 RY*(3)H14 3335 0.000125477 - 1.808521429
255 RY*(4)H14 3336 0.000058142 - 2.095332558
256 RY*(5)H14 3337 0.000018277 - 2.646155534
257 RY*(1)H15 3338 0.001607314 - 0.562065825
258 RY*(2)H15 3339 0.000210520 - 2.080912970
259 RY*(3)H15 3340 0.000103898 - 1.912210103
260 RY*(4)H15 3341 0.000078772 - 2.011961983
261 RY*(5)H15 3342 0.000036725 - 2.794106729
262 RY*(1)H16 3343 0.001607314 - 0.562065825
263 RY*(2)H16 3344 0.000210520 - 2.080912970
264 RY*(3)H16 3345 0.000103898 - 1.912210103
265 RY*(4)H16 3346 0.000078772 - 2.011961982
266 RY*(5)H16 3347 0.000036725 - 2.794106729
267 BD*(1)C1-O2 0.008878495 - 0.277919402
268 BD*(1)C1-H14 0.009187203 - 0.383980761
269 BD*(1)C1-H15 0.019458429 - 0.363856901
270 BD*(1)C1-H16 0.019458429 - 0.363856901
271 BD*(1)O2-C3 0.030333176 - 0.350320787
272 BD*(1)C3-C4 0.022476074 - 0.551736532
273 BD*(1)C3-C8 0.028551603 - 0.553379443
274 BD*(2)C3-C8 0.390588473 - 0.016542909
275 BD*(1)C4-C5 0.011802136 - 0.571295784
276 BD*(2)C4-C5 0.335301388 - 0.021242951
277 BD*(1)C4-H13 0.012624958 - 0.426205970
278 BD*(1)C5-C6 0.027108793 - 0.555812141
279 BD*(1)C5-H12 0.012305620 - 0.422113503
280 BD*(1)C6-C7 0.026468554 - 0.566066649
281 BD*(2)C6-C7 0.370147476 - 0.017740358
282 BD*(1)C6-F11 0.032529751 - 0.260141536
283 BD*(1)C7-C8 0.012705840 - 0.559038162
284 BD*(1)C7-H10 0.012419472 - 0.419339869
285 BD*(1)C8-H9 0.013612796 - 0.426537759

Quote

IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE.