WebMO Job Summary

385040: C8H8O2 3-hydroxyacetophenone conformer 2, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C8H8O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -460.262080247 Hartree
Dipole Moment 2.0196 Debye
Server class (386623)
CPU time 417.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.6389960 0.08802743130
b 0.9380076 0.03128856564
c 0.6950082 0.02318297814

Partial Charges

Atom Symbol Charge
1 C -0.520795  
2 C 0.390569  
3 C 0.797903  
4 C 0.008281  
5 C 0.086624  
6 C 0.165516  
7 C -0.287250  
8 C -0.842063  
9 H 0.093542  
10 H 0.089189  
11 H 0.100327  
12 O -0.438957  
13 H 0.278977  
14 H 0.114305  
15 O -0.468446  
16 H 0.150920  
17 H 0.140680  
18 H 0.140680  

Molecular Orbitals

ÿ ÿ
Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.16821
2 - 2 - -19.11694
3 - 2 - -10.26884
4 - 2 - -10.25035
5 - 2 - -10.19648
6 - 2 - -10.19142
7 - 2 - -10.1883
8 - 2 - -10.18816
9 - 2 - -10.18665
10 - 2 - -10.17866
11 - 2 - -1.07847
12 - 2 - -1.05124
13 - 2 - -0.87466
14 - 2 - -0.78547
15 - 2 - -0.76333
16 - 2 - -0.74165
17 - 2 - -0.65101
18 - 2 - -0.63583
19 - 2 - -0.5752
20 - 2 - -0.53868
21 - 2 - -0.51847
22 - 2 - -0.48482
23 - 2 - -0.47238
24 - 2 - -0.455
25 - 2 - -0.4472
26 - 2 - -0.43565
27 - 2 - -0.42701
28 - 2 - -0.41117
29 - 2 - -0.40292
30 - 2 - -0.37923
31 - 2 - -0.37883
32 - 2 - -0.36593
33 - 2 - -0.35059
34 - 2 - -0.27322
35 - 2 - -0.26373
36 - 2 - -0.24664
37 - 0 - -0.07177
38 - 0 - -0.01907
39 - 0 - -0.00706
40 - 0 - 0.00112
41 - 0 - 0.01625
42 - 0 - 0.02499
43 - 0 - 0.03479
44 - 0 - 0.04163
45 - 0 - 0.04307
46 - 0 - 0.04647
47 - 0 - 0.06228
48 - 0 - 0.06738
49 - 0 - 0.07099
50 - 0 - 0.07996
51 - 0 - 0.08188
52 - 0 - 0.09422
53 - 0 - 0.10266
54 - 0 - 0.10736
55 - 0 - 0.11451
56 - 0 - 0.12969
57 - 0 - 0.136
58 - 0 - 0.13622
59 - 0 - 0.1391
60 - 0 - 0.14367
61 - 0 - 0.15163
62 - 0 - 0.15969
63 - 0 - 0.16024
64 - 0 - 0.16804
65 - 0 - 0.17065
66 - 0 - 0.17536
67 - 0 - 0.18572
68 - 0 - 0.19056
69 - 0 - 0.2015
70 - 0 - 0.20575
71 - 0 - 0.20756
72 - 0 - 0.215
73 - 0 - 0.21998
74 - 0 - 0.22411
75 - 0 - 0.23221
76 - 0 - 0.23618
77 - 0 - 0.2482
78 - 0 - 0.25063
79 - 0 - 0.26265
80 - 0 - 0.26292
81 - 0 - 0.27145
82 - 0 - 0.27399
83 - 0 - 0.28628
84 - 0 - 0.29452
85 - 0 - 0.29693
86 - 0 - 0.30262
87 - 0 - 0.3146
88 - 0 - 0.31818
89 - 0 - 0.32996
90 - 0 - 0.34729
91 - 0 - 0.35578
92 - 0 - 0.37922
93 - 0 - 0.38269
94 - 0 - 0.39952
95 - 0 - 0.41331
96 - 0 - 0.41736
97 - 0 - 0.44249
98 - 0 - 0.46309
99 - 0 - 0.47812
100 - 0 - 0.49597
101 - 0 - 0.50145
102 - 0 - 0.51211
103 - 0 - 0.51857
104 - 0 - 0.52458
105 - 0 - 0.53403
106 - 0 - 0.53517
107 - 0 - 0.54295
108 - 0 - 0.55358
109 - 0 - 0.55603
110 - 0 - 0.563
111 - 0 - 0.59511
112 - 0 - 0.59534
113 - 0 - 0.59946
114 - 0 - 0.6122
115 - 0 - 0.61649
116 - 0 - 0.62225
117 - 0 - 0.63402
118 - 0 - 0.64183
119 - 0 - 0.6524
120 - 0 - 0.68046
121 - 0 - 0.69037
122 - 0 - 0.69518
123 - 0 - 0.70411
124 - 0 - 0.70486
125 - 0 - 0.71292
126 - 0 - 0.72673
127 - 0 - 0.74264
128 - 0 - 0.75308
129 - 0 - 0.765
130 - 0 - 0.7732
131 - 0 - 0.77927
132 - 0 - 0.78969
133 - 0 - 0.81856
134 - 0 - 0.82436
135 - 0 - 0.82754
136 - 0 - 0.83245
137 - 0 - 0.8399
- 0 - 0.8611
139 - 0 - 0.8648
140 - 0 - 0.87569
141 - 0 - 0.9047
142 - 0 - 0.96857
143 - 0 - 0.98685
144 - 0 - 0.9924
145 - 0 - 1.00393
146 - 0 - 1.036
147 - 0 - 1.03751
148 - 0 - 1.04073
149 - 0 - 1.07766
150 - 0 - 1.08721
151 - 0 - 1.10654
152 - 0 - 1.10794
153 - 0 - 1.13322
154 - 0 - 1.1338
155 - 0 - 1.1389
156 - 0 - 1.14775
157 - 0 - 1.17171
158 - 0 - 1.18388
159 - 0 - 1.18678
160 - 0 - 1.20732
161 - 0 - 1.23556
162 - 0 - 1.23746
163 - 0 - 1.27011
164 - 0 - 1.2831
165 - 0 - 1.29823
166 - 0 - 1.31035
167 - 0 - 1.318
168 - 0 - 1.32213
169 - 0 - 1.33132
170 - 0 - 1.34635
171 - 0 - 1.37796
172 - 0 - 1.38136
173 - 0 - 1.40108
174 - 0 - 1.44262
175 - 0 - 1.48
176 - 0 - 1.48662
177 - 0 - 1.52355
178 - 0 - 1.55509
179 - 0 - 1.59236
180 - 0 - 1.60445
181 - 0 - 1.62502
182 - 0 - 1.6295
183 - 0 - 1.63486
184 - 0 - 1.68556
185 - 0 - 1.68829
186 - 0 - 1.71973
187 - 0 - 1.73511
188 - 0 - 1.77726
189 - 0 - 1.78593
190 - 0 - 1.80696
191 - 0 - 1.81197
192 - 0 - 1.8145
193 - 0 - 1.87511
194 - 0 - 1.91885
195 - 0 - 1.94228
196 - 0 - 1.97672
197 - 0 - 1.9928
198 - 0 - 2.00539
199 - 0 - 2.02309
200 - 0 - 2.09621
201 - 0 - 2.09655
202 - 0 - 2.17534
203 - 0 - 2.19788
204 - 0 - 2.23767
205 - 0 - 2.25355
206 - 0 - 2.26422
207 - 0 - 2.33073
208 - 0 - 2.34971
209 - 0 - 2.37394
210 - 0 - 2.37791
211 - 0 - 2.41129
212 - 0 - 2.49061
213 - 0 - 2.56079
214 - 0 - 2.57995
215 - 0 - 2.61519
216 - 0 - 2.61855
217 - 0 - 2.62925
218 - 0 - 2.64503
219 - 0 - 2.65741
220 - 0 - 2.66915
221 -- 2.7183
222 - 0 - 2.73748
223 - 0 - 2.75786
224 - 0 - 2.77058
225 - 0 - 2.7973
226 - 0 - 2.80684
227 - 0 - 2.83264
228 - 0 - 2.84494
229 - 0 - 2.87915
230 - 0 - 2.90772
231 - 0 - 2.92857
232 - 0 - 2.94992
233 - 0 - 3.002
234 - 0 - 3.04149
235 - 0 - 3.05702
236 - 0 - 3.08932
237 - 0 - 3.09801
238 - 0 - 3.13186
239 - 0 - 3.13337
240 - 0 - 3.19435
241 - 0 - 3.19894
242 - 0 - 3.20533
243 - 0 - 3.2561
244 - 0 - 3.27767
245 - 0 - 3.28986
246 - 0 - 3.29369
247 - 0 - 3.31468
248 - 0 - 3.34113
249 - 0 - 3.36052
250 - 0 - 3.37047
251 - 0 - 3.37666
252 - 0 - 3.40137
253 - 0 - 3.43799
254 - 0 - 3.44928
255 - 0 - 3.46337
256 - 0 - 3.47364
257 - 0 - 3.49702
258 - 0 - 3.53395
259 - 0 - 3.55004
260 - 0 - 3.56586
261 - 0 - 3.5676
262 - 0 - 3.5958
263 - 0 - 3.59808
264 - 0 - 3.61018
265 - 0 - 3.63373
266 - 0 - 3.66243
267 - 0 - 3.66686
268 - 0 - 3.6869
269 - 0 - 3.69299
270 - 0 - 3.73357
271 - 0 - 3.77243
272 - 0 - 3.77322
273 - 0 - 3.80015
274 - 0 - 3.84926
275 - 0 - 3.88667
276 - 0 - 3.91579
277 - 0 - 3.93311
278 - 0 - 3.96206
279 - 0 - 4.00395
280 - 0 - 4.03211
281 - 0 - 4.09485
282 - 0 - 4.11123
283 - 0 - 4.17096
284 - 0 - 4.19233
285 - 0 - 4.29518
286 - 0 - 4.3797
287 - 0 - 4.45024
288 - 0 - 4.5772
289 - 0 - 4.65011
290 - 0 - 4.79908
291 - 0 - 4.8987
292 - 0 - 4.99985
293 - 0 - 5.07607
294 - 0 - 5.27234
295 - 0 - 5.39558
296 - 0 - 5.56235
297 - 0 - 5.96287
298 - 0 - 6.05104
299 - 0 - 6.81264
300 - 0 - 6.82822
301 - 0 - 6.87854
302 - 0 - 6.93712
303 - 0 - 7.02313
304 - 0 - 7.05028
305 - 0 - 7.24647
306 - 0 - 7.27268
307 - 0 - 7.3014
308 - 0 - 7.32926
309 - 0 - 23.66667
310 - 0 - 23.9349
311 - 0 - 23.99506
312 - 0 - 24.02263
313 - 0 - 24.08235
314 - 0 - 24.14013
315 - 0 - 24.1747
316 - 0 - 24.19701
317 - 0 - 49.98363
318 - 0 - 50.04756
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66611  
2 C 0.56725  
3 C -0.13299  
4 C -0.23542  
5 C 0.31702  
6 C -0.22520  
7 C -0.18575  
8 C -0.20382  
9 H 0.20932  
10 H 0.20885  
11 H 0.22025  
12 O -0.68150  
13 H 0.47756  
14 H 0.22831  
15 O -0.56738  
16 H 0.22789  
17 H 0.22085  
18 H 0.22085  

Natural Atomic Orbitals

ÿ
Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999277065 - -10.038487221
2 C1 Val(2S) 1.114218562 - -0.274212604
3 C1 Ryd(3S) 0.000460823 - 0.826454058
4 C1 Ryd(4S) 0.000239433 - 1.058606552
5 C1 Ryd(5S) 0.000002020 - 23.231008333
6 C1 Val(2p) 1.194121758 - -0.112348252
7 C1 Ryd(4p) 0.002188505 - 0.698621417
8 C1 Ryd(3p) 0.000108862 - 0.361214267
9 C1 Ryd(5p) 0.000021543 - 3.006400754
10 C1 Val(2p) 1.140514445 - -0.116097301
11 C1 Ryd(4p) 0.001514658 - 0.726992578
12 C1 Ryd(3p) 0.000323420 - 0.300302276
13 C1 Ryd(5p) 0.000081537 - 2.917940157
14 C1 Val(2p) 1.206757858 - -0.115871071
15 C1 Ryd(4p) 0.000139170 - 0.583636589
16 C1 Ryd(3p) 0.000022129 - 0.261180289
17 C1 Ryd(5p) 0.000028071 - 2.978736461
18 C1 Ryd(3d) 0.001491511 - 1.791903508
19 C1 Ryd(4d) 0.000134968 - 3.206774510
20 C1 Ryd(3d) 0.001655800 - 1.626120560
21 C1 Ryd(4d) 0.000051263 - 3.125017759
22 C1 Ryd(3d) 0.000287172 - 1.285384589
23 C1 Ryd(4d) 0.000103181 - 2.782970386
24 C1 Ryd(3d) 0.001037409 - 1.579139886
25 C1 Ryd(4d) 0.000099233 - 3.108892983
26 C1 Ryd(3d) 0.001190851 - 1.656706011
27 C1 Ryd(4d) 0.000040309 - 3.142688010
28 C2 Cor(1S) 1.999282453 - -10.142535369
29 C2 Val(2S) 0.847204948 - -0.161973925
30 C2 Ryd(3S) 0.004020072 - 0.921392668
31 C2 Ryd(4S) 0.000122379 - 2.603037746
32 C2 Ryd(5S) 0.000033570 - 20.729395390
33 C2 Val(2p) 0.813794129 - -0.014254468
34 C2 Ryd(4p) 0.017440838 - 1.100037683
35 C2 Ryd(3p) 0.000431177 - 0.533424170
36 C2 Ryd(5p) 0.000093522 - 2.761465494
37 C2 Val(2p) 1.010465253 - -0.060525261
38 C2 Ryd(4p) 0.003852998 - 1.414359574
39 C2 Ryd(3p) 0.000556256 - 0.572195702
40 C2 Ryd(5p) 0.000202307 - 2.407382367
41 C2 Val(2p) 0.728599716 - -0.119925912
42 C2 Ryd(4p) 0.000859891 - 0.710462445
43 C2 Ryd(3p) 0.000415411 - 0.384683256
44 C2 Ryd(5p) 0.000191315 - 2.514020801
45 C2 Ryd(3d) 0.001991381 - 3.305352343
46 C2 Ryd(4d) 0.000051326 - 3.388138111
47 C2 Ryd(4d) 0.001190626 - 2.894351998
48 C2 Ryd(3d) 0.000077077 - 2.514364994
49 C2 Ryd(4d) 0.000423039 - 2.654918162
50 C2 Ryd(3d) 0.000080419 - 2.380055192
51 C2 Ryd(4d) 0.000996153 - 3.397190997
52 C2 Ryd(3d) 0.000050230 - 3.188414244
53 C2 Ryd(4d) 0.000205612 - 2.927179562
54 C2 Ryd(3d) 0.000116772 - 2.715979051
55 C3 Cor(1S) 1.998933421 - -10.050198367
56 C3 Val(2S) 0.906490251 - -0.154723931
57 C3 Ryd(3S) 0.001258608 - 1.052155342
58 C3 Ryd(4S) 0.000082187 - 4.468297155
59 C3 Ryd(5S) 0.000009226 - 18.362690286
60 C3 Val(2p) 1.094699174 - -0.075102028
61 C3 Ryd(4p) 0.006095386 - 1.287925419
62 C3 Ryd(3p) 0.000193824 - 0.607539432
63 C3 Ryd(5p) 0.000136767 - 3.599164503
64 C3 Val(2p) 1.084259829 - -0.079133892
65 C3 Ryd(4p) 0.005959438 - 1.280046656
66 C3 Ryd(3p) 0.000171581 - 0.708298589
67 C3 Ryd(5p) 0.000141623 - 3.520069814
68 C3 Val(2p) 1.027926391 - -0.120840533
69 C3 Ryd(4p) 0.000659019 - 0.587060141
70 C3 Ryd(3p) 0.000297242 - 0.418583412
71 C3 Ryd(5p) 0.000030141 - 2.741447018
72 C3 Ryd(3d) 0.000778534 - 2.093393010
73 C3 Ryd(4d) 0.000758478 - 3.737760456
74 C3 Ryd(3d) 0.000290475 - 1.171938579
75 C3 Ryd(4d) 0.000220062 - 3.306420291
76 C3 Ryd(3d) 0.000367399 - 1.126542350
77 C3 Ryd(4d) 0.000201919 - 3.293951532
78 C3 Ryd(3d) 0.001036673 - 1.922737620
79 C3 Ryd(4d) 0.000671214 - 3.747742345
80 C3 Ryd(3d) 0.001276629 - 1.568759354
81 C3 Ryd(4d) 0.000042274 - 3.475942683
82 C4 Cor(1S) 1.998944022 - -10.036657228
83 C4 Val(2S) 0.941261089 - -0.168573529
84 C4 Ryd(3S) 0.001609769 - 1.076886628
85 C4 Ryd(4S) 0.000046177 - 4.018418244
86 C4 Ryd(5S) 0.000023250 - 18.777193339
87 C4 Val(2p) 1.191404753 - -0.081518887
88 C4 Ryd(4p) 0.005828910 - 1.093301757
89 C4 Ryd(3p) 0.000281196 - 0.538758607
90 C4 Ryd(5p) 0.000094535 - 3.442464546
91 C4 Val(2p) 1.063597316 - -0.066977950
92 C4 Ryd(4p) 0.005405659 - 0.972028691
93 C4 Ryd(3p) 0.000280687 - 0.707395695
94 C4 Ryd(5p) 0.000207362 - 3.416225313
95 C4 Val(2p) 1.018976581 - -0.124108585
96 C4 Ryd(4p) 0.001006122 - 0.518207339
97 C4 Ryd(3p) 0.000579632 - 0.344256365
98 C4 Ryd(5p) 0.000016528 - 2.778920287
99 C4 Ryd(3d) 0.000955471 - 2.071517829
100 C4 Ryd(4d) 0.000283862 - 3.686574361
101 C4 Ryd(3d) 0.000668645 - 1.165584593
102 C4 Ryd(4d) 0.000072383 - 3.126496077
103 C4 Ryd(3d) 0.000256309 - 1.280691814
104 C4 Ryd(4d) 0.000123920 - 3.214169702
105 C4 Ryd(3d) 0.000955971 - 2.111673593
106 C4 Ryd(4d) 0.000821613 - 3.788614481
107 C4 Ryd(3d) 0.001691492 - 1.744705332
108 C4 Ryd(4d) 0.000023843 - 3.463777262
109 C5 Cor(1S) 1.998774056 - -10.116791060
110 C5 Val(2S) 0.830451249 - -0.148550663
111 C5 Ryd(3S) 0.001178400 - 1.592637014
112 C5 Ryd(4S) 0.000090990 - 7.193935072
113 C5 Ryd(5S) 0.000025355 - 14.152456867
114 C5 Val(2p) 1.001127758 - -0.077362594
115 C5 Ryd(4p) 0.002899852 - 1.257630074
116 C5 Ryd(3p) 0.000599722 - 0.555379512
117 C5 Ryd(5p) 0.000184724 - 2.913426522
118 C5 Val(2p) 0.861245692 - -0.056222531
119 C5 Ryd(4p) 0.008878012 - 1.216189688
120 C5 Ryd(3p) 0.000532174 - 0.563687550
121 C5 Ryd(5p) 0.000154275 - 3.015950569
122 C5 Val(2p) 0.969254393 - -0.129565354
123 C5 Ryd(4p) 0.000686901 - 0.639858329
124 C5 Ryd(3p) 0.000577331 - 0.368049913
125 C5 Ryd(5p) 0.000089971 - 2.604511995
126 C5 Ryd(3d) 0.000719520 - 2.707316604
127 C5 Ryd(4d) 0.000903532 - 3.342027559
128 C5 Ryd(3d) 0.000715039 - 2.111962392
129 C5 Ryd(4d) 0.000039743 - 2.397066115
130 C5 Ryd(3d) 0.000966955 - 2.141661313
131 C5 Ryd(4d) 0.000104210 - 2.408132133
132 C5 Ryd(3d) 0.000778244 - 2.755535461
133 C5 Ryd(4d) 0.000755637 - 3.370230238
134 C5 Ryd(3d) 0.000859748 - 2.419267946
135 C5 Ryd(4d) 0.000386006 - 2.680759353
136 C6 Cor(1S) 1.999038146 - -10.041036601
137 C6 Val(2S) 0.952437235 - -0.179717547
138 C6 Ryd(3S) 0.001541184 - 0.987419042
139 C6 Ryd(4S) 0.000068342 - 2.533125665
140 C6 Ryd(5S) 0.000008616 - 20.278558243
141 C6 Val(2p) 1.073922720 - -0.068657691
142 C6 Ryd(4p) 0.004518060 - 0.902235965
143 C6 Ryd(3p) 0.000428366 - 0.631637989
144 C6 Ryd(5p) 0.000158138 - 3.299605017
145 C6 Val(2p) 1.166202796 - -0.073318422
146 C6 Ryd(4p) 0.006364822 - 1.126739707
147 C6 Ryd(3p) 0.000269665 - 0.501674390
148 C6 Ryd(5p) 0.000100541 - 3.388851147
149 C6 Val(2p) 1.012880553 - -0.123834923
150 C6 Ryd(4p) 0.001361145 - 0.517387384
151 C6 Ryd(3p) 0.000360192 - 0.330248821
152 C6 Ryd(5p) 0.000029771 - 2.730820600
153 C6 Ryd(3d) 0.000788834 - 2.077228571
154 C6 Ryd(4d) 0.000498746 - 3.638282270
155 C6 Ryd(3d) 0.000323999 - 1.327813663
156 C6 Ryd(4d) 0.000082242 - 3.105814869
157 C6 Ryd(3d) 0.000499987 - 1.249500884
158 C6 Ryd(4d) 0.000111049 - 3.047152215
159 C6 Ryd(3d) 0.001021458 - 2.026120535
160 C6 Ryd(4d) 0.000562353 - 3.601110398
161 C6 Ryd(3d) 0.001568388 - 1.779008445
162 C6 Ryd(4d) 0.000053403 - 3.360096918
163 C7 Cor(1S) 1.999171439 - -10.044342650
164 C7 Val(2S) 0.948077869 - -0.178728349
165 C7 Ryd(3S) 0.001207795 - 1.576190480
166 C7 Ryd(4S) 0.000092497 - 1.858572953
167 C7 Ryd(5S) 0.000005480 - 20.037259107
168 C7 Val(2p) 1.170994156 - -0.068286133
169 C7 Ryd(4p) 0.006815430 - 1.144693765
170 C7 Ryd(3p) 0.000243115 - 0.353482980
171 C7 Ryd(5p) 0.000063708 - 3.442966575
172 C7 Val(2p) 1.059042466 - -0.060319984
173 C7 Ryd(4p) 0.004500181 - 0.809153422
174 C7 Ryd(3p) 0.000364546 - 0.534048070
175 C7 Ryd(5p) 0.000172251 - 3.402855831
176 C7 Val(2p) 0.988794955 - -0.122012511
177 C7 Ryd(4p) 0.000864165 - 0.510500170
178 C7 Ryd(3p) 0.000304454 - 0.312371877
179 C7 Ryd(5p) 0.000019148 - 2.744506896
180 C7 Ryd(3d) 0.000798847 - 2.065293874
181 C7 Ryd(4d) 0.000390492 - 3.563742386
182 C7 Ryd(3d) 0.000383330 - 1.278016484
183 C7 Ryd(4d) 0.000058471 - 2.983035749
184 C7 Ryd(3d) 0.000193440 - 1.395675924
185 C7 Ryd(4d) 0.000175276 - 3.086597930
186 C7 Ryd(3d) 0.000726887 - 2.158875602
187 C7 Ryd(4d) 0.000849615 - 3.610619035
188 C7 Ryd(3d) 0.001372513 - 1.807932193
189 C7 Ryd(4d) 0.000064168 - 3.322354770
190 C8 Cor(1S) 1.999071884 - -10.038931687
191 C8 Val(2S) 0.937118397 - -0.169271121
192 C8 Ryd(3S) 0.001092383 - 1.117439422
193 C8 Ryd(4S) 0.000099025 - 1.340433461
194 C8 Ryd(5S) 0.000014929 - 21.327921120
195 C8 Val(2p) 1.093944027 - -0.060456586
196 C8 Ryd(4p) 0.004610411 - 0.916252818
197 C8 Ryd(3p) 0.000440208 - 0.710270752
C8 Ryd(5p) 0.000159794 - 3.356000171
199 C8 Val(2p) 1.143288655 - -0.070249351
200 C8 Ryd(4p) 0.004607189 - 1.130435336
201 C8 Ryd(3p) 0.000372313 - 0.563637258
202 C8 Ryd(5p) 0.000111017 - 3.434889751
203 C8 Val(2p) 1.012060841 - -0.122952122
204 C8 Ryd(4p) 0.001470383 - 0.502303734
205 C8 Ryd(3p) 0.000468629 - 0.336758787
206 C8 Ryd(5p) 0.000027285 - 2.791052358
207 C8 Ryd(3d) 0.000632024 - 2.201769316
208 C8 Ryd(4d) 0.000674979 - 3.641750583
209 C8 Ryd(3d) 0.000270896 - 1.439092667
210 C8 Ryd(4d) 0.000092123 - 3.011566167
211 C8 Ryd(3d) 0.000321230 - 1.385108827
212 C8 Ryd(4d) 0.000108205 - 2.944795538
213 C8 Ryd(3d) 0.000772022 - 2.109225708
214 C8 Ryd(4d) 0.000482149 - 3.558226616
215 C8 Ryd(3d) 0.001404677 - 1.818515543
216 C8 Ryd(4d) 0.000099401 - 3.278548508
217 H9 Val(1S) 0.789313229 - 0.037241032
218 H9 Ryd(2S) 0.000512954 - 1.197436093
219 H9 Ryd(3S) 0.000158156 - 1.818459961
220 H9 Ryd(2p) 0.000192111 - 2.702472095
221 H9 Ryd(2p) 0.000275383 - 2.820418620
222 H9 Ryd(2p) 0.000223859 - 1.920908636
223 H10 Val(1S) 0.789767808 - 0.037014511
224 H10 Ryd(2S) 0.000569150 - 1.083292825
225 H10 Ryd(3S) 0.000152151 - 1.993440593
226 H10 Ryd(2p) 0.000403247 - 2.879870457
227 H10 Ryd(2p) 0.000050986 - 2.571181661
228 H10 Ryd(2p) 0.000201745 - 1.907370719
229 H11 Val(1S) 0.778244969 - 0.038726667
230 H11 Ryd(2S) 0.000699509 - 1.205919341
231 H11 Ryd(3S) 0.000147025 - 1.777499727
232 H11 Ryd(2p) 0.000093872 - 2.639434950
233 H11 Ryd(2p) 0.000364325 - 2.843932336
234 H11 Ryd(2p) 0.000204840 - 1.941629294
235 O12 Cor(1S) 1.999749247 - -18.952625535
236 O12 Val(2S) 1.654440534 - -0.924579339
237 O12 Ryd(3S) 0.000201741 - 1.109805659
238 O12 Ryd(4S) 0.000121873 - 2.146527626
239 O12 Ryd(5S) 0.000000485 - 49.616419780
240 O12 Val(2p) 1.473295931 - -0.314993026
241 O12 Ryd(3p) 0.002313068 - 0.731094562
242 O12 Ryd(4p) 0.000036716 - 1.425511566
243 O12 Ryd(5p) 0.000031031 - 5.289009548
244 O12 Val(2p) 1.656493516 - -0.343928945
245 O12 Ryd(3p) 0.001497158 - 0.563843153
246 O12 Ryd(4p) 0.000180200 - 1.301620805
247 O12 Ryd(5p) 0.000038965 - 4.943326362
248 O12 Val(2p) 1.875100490 - -0.334247511
249 O12 Ryd(3p) 0.002113506 - 0.453531110
250 O12 Ryd(4p) 0.000066103 - 1.067287678
251 O12 Ryd(5p) 0.000004908 - 4.823373814
252 O12 Ryd(3d) 0.004964262 - 1.934396633
253 O12 Ryd(4d) 0.000022779 - 7.021101399
254 O12 Ryd(3d) 0.000550277 - 1.512191219
255 O12 Ryd(4d) 0.000011786 - 6.765849315
256 O12 Ryd(3d) 0.003242110 - 1.677701539
257 O12 Ryd(4d) 0.000022691 - 6.853913260
258 O12 Ryd(3d) 0.004032666 - 2.037636286
259 O12 Ryd(4d) 0.000086924 - 7.038192981
260 O12 Ryd(3d) 0.002873495 - 1.813923165
261 O12 Ryd(4d) 0.000004970 - 6.891800094
262 H13 Val(1S) 0.520062956 - 0.087989211
263 H13 Ryd(2S) 0.000602094 - 1.401822017
264 H13 Ryd(3S) 0.000422252 - 1.461926504
265 H13 Ryd(2p) 0.000259479 - 2.914747413
266 H13 Ryd(2p) 0.000340488 - 2.122645453
267 H13 Ryd(2p) 0.000753238 - 1.906947679
268 H14 Val(1S) 0.769293218 - 0.039978374
269 H14 Ryd(2S) 0.001505630 - 1.268843753
270 H14 Ryd(3S) 0.000168177 - 1.731773062
271 H14 Ryd(2p) 0.000415168 - 2.918513475
272 H14 Ryd(2p) 0.000089943 - 2.630253112
273 H14 Ryd(2p) 0.000222619 - 1.954689424
274 O15 Cor(1S) 1.999756504 - -18.849150334
275 O15 Val(2S) 1.693532036 - -0.892550051
276 O15 Ryd(4S) 0.000628992 - 1.867352145
277 O15 Ryd(3S) 0.000118664 - 1.246773854
278 O15 Ryd(5S) 0.000000225 - 49.487085240
279 O15 Val(2p) 1.589939139 - -0.310091824
280 O15 Ryd(3p) 0.000664040 - 0.638781599
281 O15 Ryd(4p) 0.000092099 - 1.382219098
282 O15 Ryd(5p) 0.000065955 - 5.424942721
283 O15 Val(2p) 1.886944870 - -0.267503689
284 O15 Ryd(3p) 0.005175921 - 0.815144578
285 O15 Ryd(4p) 0.000056712 - 1.111836137
286 O15 Ryd(5p) 0.000006004 - 5.102315521
287 O15 Val(2p) 1.370162928 - -0.252935673
288 O15 Ryd(3p) 0.000998921 - 0.549623264
289 O15 Ryd(4p) 0.000040401 - 0.982156285
290 O15 Ryd(5p) 0.000010891 - 4.940917540
291 O15 Ryd(3d) 0.005387969 - 1.846960326
292 O15 Ryd(4d) 0.000089238 - 7.012908486
293 O15 Ryd(3d) 0.005382109 - 1.619878085
294 O15 Ryd(4d) 0.000021014 - 6.875485717
295 O15 Ryd(3d) 0.000096049 - 1.501949866
296 O15 Ryd(4d) 0.000004895 - 6.734457739
297 O15 Ryd(3d) 0.006165963 - 2.022766942
298 O15 Ryd(4d) 0.000022539 - 6.996671688
299 O15 Ryd(3d) 0.002005401 - 1.751312515
300 O15 Ryd(4d) 0.000009237 - 6.879412993
301 H16 Val(1S) 0.770155384 - 0.036898885
302 H16 Ryd(2S) 0.001385357 - 0.945787237
303 H16 Ryd(3S) 0.000094998 - 1.830009099
304 H16 Ryd(2p) 0.000172906 - 2.295662707
305 H16 Ryd(2p) 0.000192349 - 2.571033448
306 H16 Ryd(2p) 0.000113940 - 1.893443791
307 H17 Val(1S) 0.777726560 - 0.013909845
308 H17 Ryd(2S) 0.000867492 - 0.647710190
309 H17 Ryd(3S) 0.000089699 - 2.165482458
310 H17 Ryd(2p) 0.000146013 - 2.243975828
311 H17 Ryd(2p) 0.000132377 - 1.989264850
312 H17 Ryd(2p) 0.000183378 - 2.500666757
313 H18 Val(1S) 0.777726560 - 0.013909845
314 H18 Ryd(2S) 0.000867492 - 0.647710190
315 H18 Ryd(3S) 0.000089699 - 2.165482458
316 H18 Ryd(2p) 0.000146013 - 2.243975828
317 H18 Ryd(2p) 0.000132377 - 1.989264850
318 H18 Ryd(2p) 0.000183378 - 2.500666757

Natural Hybrid Orbitals

ÿ ÿ
Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.25%)p2.54(71.61%)d0.00(0.14%) 1.038807829 - -0.135850629
2 BD(1)C2(C1) 2s(34.35%)p1.91(65.62%)d0.00(0.03%) 1.003170049 - -0.135873408
3 BD(1)C1(H16) 1s(24.58%)p3.06(75.34%)d0.00(0.07%) 1.222511081 - -0.153402273
4 BD(1)H16(C1) 16s(99.98%)p0.00(0.02%) 0.770347698 - 0.038631861
5 BD(1)C1(H17) 1s(23.56%)p3.24(76.33%)d0.00(0.11%) 1.200292611 - -0.158034032
6 BD(1)H17(C1) 17s(99.98%)p0.00(0.02%) 0.777903032 - 0.015321841
7 BD(1)C1(H18) 1s(23.56%)p3.24(76.33%)d0.00(0.11%) 1.200292611 - -0.158034032
8 BD(1)H18(C1) 18s(99.98%)p0.00(0.02%) 0.777903032 - 0.015321841
9 BD(1)C2(C3) 2s(34.99%)p1.86(64.96%)d0.00(0.05%) 0.981374312 - -0.103953637
10 BD(1)C3(C2) 3s(30.49%)p2.28(69.45%)d0.00(0.06%) 1.064041343 - -0.131006197
11 BD(1)C2(O15) 2s(30.57%)p2.27(69.33%)d0.00(0.11%) 0.693439892 - 0.024090479
12 BD(1)O15(C2) 15s(42.78%)p1.33(56.76%)d0.01(0.46%) 1.312969947 - -0.503834489
13 BD(2)C2(O15) 2s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.729719542 - -0.118733465
14 BD(2)O15(C2) 15s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.375747521 - -0.254581973
15 BD(1)C3(C4) 3s(34.11%)p1.93(65.81%)d0.00(0.09%) 1.006155434 - -0.081681159
16 BD(1)C4(C3) 4s(35.92%)p1.78(63.96%)d0.00(0.11%) 0.984754420 - -0.065153324
17 BD(1)C3(C8) 3s(35.30%)p1.83(64.62%)d0.00(0.09%) 1.018649273 - -0.085057575
18 BD(1)C8(C3) 8s(35.41%)p1.82(64.49%)d0.00(0.11%) 0.978063652 - -0.063335283
19 BD(2)C3(C8) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.028113641 - -0.119998218
20 BD(2)C8(C3) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.012944965 - -0.123530770
21 BD(1)C4(C5) 4s(34.93%)p1.86(64.93%)d0.00(0.14%) 0.995639349 - -0.079662475
22 BD(1)C5(C4) 5s(38.17%)p1.62(61.78%)d0.00(0.05%) 1.008580013 - -0.087661617
23 BD(2)C4(C5) 4s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.019947147 - -0.124661613
24 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.970306010 - -0.130662576
25 BD(1)C4(H14) 4s(28.99%)p2.45(70.96%)d0.00(0.05%) 1.221815490 - -0.152572160
26 BD(1)H14(C4) 14s(99.96%)p0.00(0.04%) 0.769648084 - 0.043181439
27 BD(1)C5(C6) 5s(36.96%)p1.70(62.99%)d0.00(0.05%) 1.012360002 - -0.092346885
28 BD(1)C6(C5) 6s(34.27%)p1.91(65.59%)d0.00(0.14%) 0.987121111 - -0.078327319
29 BD(1)C5(O12) 5s(24.62%)p3.06(75.27%)d0.00(0.12%) 0.676749670 - -0.086149192
30 BD(1)O12(C5) 12s(34.53%)p1.89(65.21%)d0.01(0.26%) 1.342982132 - -0.505762595
31 BD(1)C6(C7) 6s(36.48%)p1.74(63.41%)d0.00(0.11%) 1.000691762 - -0.074291008
32 BD(1)C7(C6) 7s(35.56%)p1.81(64.33%)d0.00(0.11%) 0.989314982 - -0.074188381
33 BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.014160984 - -0.124683633
34 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.989559195 - -0.122812966
35 BD(1)C6(H11) 6s(29.12%)p2.43(70.83%)d0.00(0.04%) 1.211761030 - -0.148787211
36 BD(1)H11(C6) 11s(99.96%)p0.00(0.04%) 0.778605026 - 0.041069269
37 BD(1)C7(C8) 7s(35.99%)p1.78(63.90%)d0.00(0.11%) 0.993530712 - -0.071883968
38 BD(1)C8(C7) 8s(35.72%)p1.80(64.17%)d0.00(0.11%) 1.000224282 - -0.074778141
39 BD(1)C7(H10) 7s(28.32%)p2.53(71.63%)d0.00(0.04%) 1.202621670 - -0.143142335
40 BD(1)H10(C7) 10s(99.96%)p0.00(0.04%) 0.790118634 - 0.039108065
41 BD(1)C8(H9) 8s(28.73%)p2.48(71.23%)d0.00(0.04%) 1.201992951 - -0.143278563
42 BD(1)H9(C8) 9s(99.96%)p0.00(0.04%) 0.789674558 - 0.039464827
43 BD(1)O12(H13) 12s(20.91%)p3.76(78.73%)d0.02(0.36%) 1.474073846 - -0.459163535
44 BD(1)H13(O12) 13s(99.96%)p0.00(0.04%) 0.520264983 - 0.094101114
45 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999274062 - -10.038510287
46 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999283760 - -10.142378060
47 CR(1)C3 s(100.00%) 1.998934459 - -10.050329643
48 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998945247 - -10.037044098
49 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998778603 - -10.116841723
50 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999039708 - -10.041328760
51 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999173982 - -10.044548829
52 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999074528 - -10.039192845
53 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999748737 - -18.953143351
54 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999754785 - -18.850475583
55 LP(1)O12 s(44.48%)p1.25(55.38%)d0.00(0.14%) 1.980574973 - -0.619874517
56 LP(2)O12 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.879259546 - -0.337094517
57 LP(1)O15 s(57.14%)p0.75(42.76%)d0.00(0.10%) 1.978928649 - -0.692962478
58 LP(2)O15 s(0.05%)p99.99(99.68%)d6.17(0.28%) 1.893233035 - -0.271716755
59 RY*(1)C1 s(7.77%)p11.35(88.17%)d0.52(4.06%) 0.002357656 - 0.864432011
60 RY*(2)C1 s(18.47%)p2.86(52.87%)d1.55(28.66%) 0.001071068 - 0.900816389
61 RY*(3)C1 s(20.04%)p1.53(30.57%)d2.47(49.40%) 0.000522775 - 0.943097292
62 RY*(4)C1 s(0.00%)p1.00(42.14%)d1.37(57.86%) 0.000320681 - 0.937096445
63 RY*(5)C1 s(8.66%)p5.46(47.26%)d5.09(44.08%) 0.000193890 - 1.193485888
64 RY*(6)C1 s(0.00%)p1.00(14.76%)d5.78(85.24%) 0.000178622 - 1.435446540
65 RY*(7)C1 s(16.04%)p3.17(50.77%)d2.07(33.19%) 0.000144253 - 1.976599650
66 RY*(8)C1 s(15.21%)p3.57(54.25%)d2.01(30.54%) 0.000055814 - 2.066929237
67 RY*(9)C1 s(0.00%)p1.00(43.61%)d1.29(56.39%) 0.000036134 - 0.723652179
68 RY*(10)C1 s(52.90%)p0.18(9.27%)d0.72(37.83%) 0.000023707 - 0.947202636
69 RY*(11)C1 s(0.00%)p1.00(79.78%)d0.25(20.22%) 0.000000632 - 0.530964020
70 RY*(12)C1 s(26.42%)p2.19(57.91%)d0.59(15.67%) 0.000010066 - 0.858269084
RY*(13)C1 s(98.88%)p0.01(1.05%)d0.00(0.07%) 0.000000165 - 22.808001668
72 RY*(14)C1 s(1.74%)p0.86(1.50%)d55.46(96.75%) 0.000001941 - 3.546611514
73 RY*(15)C1 s(0.00%)p1.00(97.86%)d0.02(2.14%) 0.000000015 - 2.994674480
74 RY*(16)C1 s(0.00%)p1.00(16.20%)d5.17(83.80%) 0.000000139 - 3.042372685
75 RY*(17)C1 s(13.15%)p4.00(52.63%)d2.60(34.22%) 0.000004824 - 0.937246730
76 RY*(18)C1 s(0.00%)p1.00(5.80%)d16.24(94.20%) 0.000000007 - 2.975104972
77 RY*(19)C1 s(4.16%)p21.59(89.80%)d1.45(6.04%) 0.000003469 - 2.845431897
78 RY*(20)C1 s(0.72%)p1.60(1.15%)d99.99(98.14%) 0.000002850 - 3.408051866
79 RY*(21)C1 s(14.43%)p4.03(58.09%)d1.90(27.48%) 0.000003082 - 0.945659724
80 RY*(22)C1 s(1.46%)p3.39(4.94%)d64.21(93.60%) 0.000001573 - 3.362359833
81 RY*(1)C2 s(12.16%)p7.21(87.72%)d0.01(0.13%) 0.016077078 - 1.016639339
82 RY*(2)C2 s(1.72%)p44.61(76.68%)d12.56(21.60%) 0.004043520 - 1.712982615
83 RY*(3)C2 s(11.69%)p3.36(39.31%)d4.19(49.00%) 0.001992073 - 2.118980400
84 RY*(4)C2 s(0.00%)p1.00(38.80%)d1.58(61.20%) 0.001395552 - 1.699440852
85 RY*(5)C2 s(27.78%)p1.33(37.06%)d1.27(35.16%) 0.000708815 - 1.684140096
86 RY*(6)C2 s(0.00%)p1.00(22.42%)d3.46(77.58%) 0.000654712 - 1.689485350
87 RY*(7)C2 s(26.64%)p1.24(32.98%)d1.52(40.38%) 0.000346179 - 2.517838280
88 RY*(8)C2 s(28.93%)p2.09(60.42%)d0.37(10.65%) 0.000253962 - 1.486043416
89 RY*(9)C2 s(13.37%)p2.08(27.85%)d4.39(58.77%) 0.000108159 - 5.329581009
90 RY*(10)C2 s(0.00%)p1.00(41.54%)d1.41(58.46%) 0.000062793 - 1.532488488
91 RY*(11)C2 s(1.79%)p30.25(54.28%)d24.48(43.93%) 0.000048154 - 2.623527861
92 RY*(12)C2 s(83.65%)p0.12(10.25%)d0.07(6.10%) 0.000015453 - 6.081207500
93 RY*(13)C2 s(7.18%)p6.30(45.21%)d6.63(47.61%) 0.000013789 - 4.062059750
94 RY*(14)C2 s(1.30%)p11.38(14.85%)d64.27(83.84%) 0.000006563 - 2.923111637
95 RY*(15)C2 s(5.41%)p5.27(28.50%)d12.21(66.09%) 0.000015284 - 2.958157976
96 RY*(16)C2 s(0.00%)p1.00(0.50%)d99.99(99.50%) 0.000001746 - 2.986558616
97 RY*(17)C2 s(0.00%)p1.00(96.41%)d0.04(3.59%) 0.000001536 - 0.478641454
98 RY*(18)C2 s(0.00%)p1.00(0.63%)d99.99(99.37%) 0.000000455 - 3.013533992
99 RY*(19)C2 s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.000001159 - 2.651515649
100 RY*(20)C2 s(0.89%)p15.90(14.18%)d95.26(84.93%) 0.000008808 - 2.773090095
101 RY*(21)C2 s(69.81%)p0.04(2.71%)d0.39(27.48%) 0.000001524 - 11.211989025
102 RY*(22)C2 s(7.76%)p8.77(68.09%)d3.11(24.15%) 0.000004001 - 3.444421705
103 RY*(1)C3 s(2.10%)p43.75(91.81%)d2.90(6.09%) 0.006898394 - 1.334695424
104 RY*(2)C3 s(0.89%)p99.99(94.13%)d5.59(4.98%) 0.005100929 - 1.315816528
105 RY*(3)C3 s(60.42%)p0.14(8.65%)d0.51(30.93%) 0.001261700 - 1.525091368
106 RY*(4)C3 s(0.00%)p1.00(72.48%)d0.38(27.52%) 0.000851625 - 1.194124374
107 RY*(5)C3 s(14.83%)p0.36(5.38%)d5.38(79.79%) 0.000667308 - 2.047830511
108 RY*(6)C3 s(0.00%)p1.00(18.60%)d4.38(81.40%) 0.000625313 - 1.709834184
109 RY*(7)C3 s(8.11%)p3.16(25.62%)d8.17(66.27%) 0.000597620 - 2.705570215
110 RY*(8)C3 s(0.00%)p1.00(5.14%)d18.47(94.86%) 0.000273543 - 1.460257715
111 RY*(9)C3 s(8.54%)p5.25(44.88%)d5.45(46.58%) 0.000225273 - 2.112998482
112 RY*(10)C3 s(2.53%)p7.86(19.93%)d30.59(77.54%) 0.000151797 - 2.189675082
113 RY*(11)C3 s(0.00%)p1.00(15.90%)d5.29(84.10%) 0.000109112 - 2.144469939
114 RY*(12)C3 s(9.10%)p0.43(3.91%)d9.56(86.99%) 0.000081847 - 2.944886597
115 RY*(13)C3 s(7.24%)p11.34(82.06%)d1.48(10.70%) 0.000075824 - 2.951912284
116 RY*(14)C3 s(3.27%)p24.58(80.37%)d5.00(16.36%) 0.000039597 - 2.843247164
117 RY*(15)C3 s(68.98%)p0.22(15.13%)d0.23(15.89%) 0.000043314 - 4.733668362
118 RY*(16)C3 s(9.95%)p5.77(57.48%)d3.27(32.57%) 0.000040589 - 2.775770447
119 RY*(17)C3 s(0.98%)p68.97(67.90%)d31.61(31.12%) 0.000022859 - 1.650478226
120 RY*(18)C3 s(0.00%)p1.00(3.76%)d25.63(96.24%) 0.000010936 - 2.643424034
121 RY*(19)C3 s(0.00%)p1.00(96.25%)d0.04(3.75%) 0.000000000 - 2.786412100
122 RY*(20)C3 s(96.90%)p0.02(2.02%)d0.01(1.08%) 0.000005768 - 16.761615069
123 RY*(21)C3 s(0.00%)p1.00(87.90%)d0.14(12.10%) 0.000008478 - 0.706578660
124 RY*(22)C3 s(6.25%)p0.14(0.86%)d14.85(92.89%) 0.000001789 - 3.528183265
125 RY*(1)C4 s(0.18%)p99.99(89.11%)d60.78(10.72%) 0.005727816 - 1.274806895
126 RY*(2)C4 s(0.67%)p99.99(94.99%)d6.51(4.35%) 0.004373963 - 1.059057661
127 RY*(3)C4 s(66.90%)p0.09(6.35%)d0.40(26.76%) 0.001248062 - 1.632820532
128 RY*(4)C4 s(0.00%)p1.00(77.83%)d0.28(22.17%) 0.000986509 - 0.619712039
129 RY*(5)C4 s(0.00%)p1.00(17.46%)d4.73(82.54%) 0.000468862 - 1.589330234
130 RY*(6)C4 s(20.01%)p0.79(15.84%)d3.21(64.16%) 0.000377369 - 1.509946092
131 RY*(7)C4 s(1.69%)p29.75(50.34%)d28.35(47.97%) 0.000291732 - 3.153795368
132 RY*(8)C4 s(0.00%)p1.00(51.64%)d0.94(48.36%) 0.000271807 - 1.321209441
133 RY*(9)C4 s(5.42%)p14.73(79.76%)d2.74(14.83%) 0.000202346 - 1.020057434
134 RY*(10)C4 s(3.70%)p9.44(34.95%)d16.57(61.35%) 0.000115962 - 2.077096594
135 RY*(11)C4 s(25.91%)p2.48(64.23%)d0.38(9.85%) 0.000077910 - 4.290392877
136 RY*(12)C4 s(8.27%)p3.61(29.82%)d7.48(61.91%) 0.000056018 - 3.086023073
137 RY*(13)C4 s(6.80%)p5.24(35.62%)d8.47(57.58%) 0.000053494 - 1.570085971
138 RY*(14)C4 s(0.00%)p1.00(23.66%)d3.23(76.34%) 0.000024824 - 1.172019805
139 RY*(15)C4 s(3.55%)p4.06(14.41%)d23.12(82.04%) 0.000012996 - 2.644071161
140 RY*(16)C4 s(4.52%)p10.56(47.70%)d10.58(47.79%) 0.000010603 - 2.290678597
141 RY*(17)C4 s(0.00%)p1.00(98.91%)d0.01(1.09%) 0.000000213 - 2.836852617
142 RY*(18)C4 s(0.00%)p1.00(3.81%)d25.26(96.19%) 0.000000013 - 3.266504063
143 RY*(19)C4 s(60.31%)p0.53(31.84%)d0.13(7.85%) 0.000005773 - 3.297911646
144 RY*(20)C4 s(0.00%)p1.00(26.75%)d2.74(73.25%) 0.000000744 - 1.623251004
145 RY*(21)C4 s(91.61%)p0.04(4.05%)d0.05(4.34%) 0.000006824 - 18.438616826
146 RY*(22)C4 s(0.63%)p1.82(1.15%)d99.99(98.22%) 0.000001606 - 3.544879413
147 RY*(1)C5 s(2.23%)p42.89(95.83%)d0.87(1.94%) 0.006921639 - 1.194633363
148 RY*(2)C5 s(1.40%)p58.00(81.07%)d12.54(17.53%) 0.002972001 - 1.525214204
149 RY*(3)C5 s(23.86%)p1.30(30.99%)d1.89(45.15%) 0.001805739 - 1.657369490
150 RY*(4)C5 s(0.00%)p1.00(11.19%)d7.93(88.81%) 0.001418752 - 1.880204171
151 RY*(5)C5 s(1.54%)p29.64(45.65%)d34.29(52.81%) 0.001074787 - 2.991494066
152 RY*(6)C5 s(28.05%)p0.18(4.99%)d2.39(66.96%) 0.000621439 - 2.091986648
153 RY*(7)C5 s(0.00%)p1.00(9.52%)d9.50(90.48%) 0.000463766 - 2.535528466
154 RY*(8)C5 s(0.73%)p5.95(4.32%)d99.99(94.95%) 0.000255555 - 2.273994400
155 RY*(9)C5 s(0.00%)p1.00(72.51%)d0.38(27.49%) 0.000227273 - 1.069701537
156 RY*(10)C5 s(46.05%)p0.21(9.58%)d0.96(44.37%) 0.000161205 - 1.637099705
157 RY*(11)C5 s(22.49%)p0.81(18.15%)d2.64(59.36%) 0.000117888 - 5.323030362
158 RY*(12)C5 s(27.24%)p2.18(59.53%)d0.49(13.23%) 0.000059403 - 4.466374730
159 RY*(13)C5 s(3.11%)p19.02(59.15%)d12.14(37.74%) 0.000042306 - 3.115801378
160 RY*(14)C5 s(10.46%)p4.20(43.90%)d4.37(45.64%) 0.000019398 - 3.048626704
161 RY*(15)C5 s(58.02%)p0.47(27.48%)d0.25(14.50%) 0.000015370 - 1.775924312
162 RY*(16)C5 s(0.00%)p1.00(3.33%)d29.02(96.67%) 0.000003256 - 2.024737765
163 RY*(17)C5 s(0.00%)p1.00(99.57%)d0.00(0.43%) 0.000001895 - 2.754741296
164 RY*(18)C5 s(0.00%)p1.00(15.03%)d5.65(84.97%) 0.000008876 - 1.809699084
165 RY*(19)C5 s(72.24%)p0.35(24.93%)d0.04(2.84%) 0.000001798 - 14.211327303
166 RY*(20)C5 s(0.29%)p99.99(88.04%)d40.60(11.68%) 0.000006509 - 1.060351584
167 RY*(21)C5 s(0.00%)p1.00(88.90%)d0.12(11.10%) 0.000004715 - 0.597727090
168 RY*(22)C5 s(2.56%)p2.49(6.36%)d35.62(91.09%) 0.000001618 - 3.347274347
169 RY*(1)C6 s(0.07%)p99.99(90.77%)d99.99(9.16%) 0.006131689 - 1.283721296
170 RY*(2)C6 s(0.40%)p99.99(97.80%)d4.47(1.80%) 0.002799432 - 1.116710224
171 RY*(3)C6 s(48.86%)p0.06(3.04%)d0.98(48.10%) 0.001013082 - 1.707525846
172 RY*(4)C6 s(0.00%)p1.00(92.02%)d0.09(7.98%) 0.000886818 - 0.478156219
173 RY*(5)C6 s(20.69%)p2.27(46.90%)d1.57(32.40%) 0.000465858 - 1.205248789
174 RY*(6)C6 s(0.00%)p1.00(0.97%)d99.99(99.03%) 0.000404074 - 2.236819682
175 RY*(7)C6 s(8.51%)p5.75(48.93%)d5.00(42.57%) 0.000223157 - 2.581634126
176 RY*(8)C6 s(0.00%)p1.00(12.51%)d7.00(87.49%) 0.000196208 - 1.406962909
177 RY*(9)C6 s(34.50%)p0.68(23.56%)d1.22(41.94%) 0.000112496 - 1.681406124
178 RY*(10)C6 s(23.04%)p0.88(20.22%)d2.46(56.74%) 0.000082757 - 2.305080405
179 RY*(11)C6 s(4.07%)p15.50(63.09%)d8.07(32.84%) 0.000033588 - 2.113530306
180 RY*(12)C6 s(4.75%)p6.79(32.25%)d13.26(63.00%) 0.000042514 - 3.771641896
181 RY*(13)C6 s(11.60%)p4.99(57.93%)d2.63(30.47%) 0.000007017 - 1.764214705
182 RY*(14)C6 s(9.94%)p4.20(41.71%)d4.87(48.36%) 0.000012677 - 3.198017085
183 RY*(15)C6 s(18.91%)p1.49(28.26%)d2.79(52.83%) 0.000003758 - 3.197912839
184 RY*(16)C6 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000000509 - 1.911448356
185 RY*(17)C6 s(0.00%)p1.00(93.17%)d0.07(6.83%) 0.000000028 - 0.400480722
186 RY*(18)C6 s(0.00%)p1.00(1.96%)d50.09(98.04%) 0.000000198 - 3.081901802
187 RY*(19)C6 s(3.84%)p10.08(38.68%)d14.98(57.48%) 0.000007332 - 2.105469297
188 RY*(20)C6 s(0.00%)p1.00(98.99%)d0.01(1.01%) 0.000000121 - 2.793817455
189 RY*(21)C6 s(92.89%)p0.04(3.92%)d0.03(3.19%) 0.000001926 - 18.826577829
190 RY*(22)C6 s(18.06%)p0.17(3.11%)d4.36(78.83%) 0.000000919 - 3.253007573
191 RY*(1)C7 s(0.17%)p99.99(88.58%)d66.43(11.25%) 0.006363514 - 1.235971294
192 RY*(2)C7 s(0.14%)p99.99(99.54%)d2.26(0.32%) 0.002262507 - 1.265202135
193 RY*(3)C7 s(0.00%)p1.00(75.22%)d0.33(24.78%) 0.000693277 - 0.632471668
194 RY*(4)C7 s(39.83%)p0.40(16.01%)d1.11(44.16%) 0.000632720 - 1.756493102
195 RY*(5)C7 s(18.42%)p1.71(31.54%)d2.72(50.04%) 0.000530866 - 2.052374267
196 RY*(6)C7 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000478821 - 2.440975631
197 RY*(7)C7 s(38.18%)p0.42(16.22%)d1.19(45.60%) 0.000211606 - 2.636268362
198 RY*(8)C7 s(29.61%)p0.17(4.90%)d2.21(65.49%) 0.000119766 - 1.980583912
199 RY*(9)C7 s(28.09%)p0.29(8.23%)d2.27(63.67%) 0.000067533 - 1.776649132
200 RY*(10)C7 s(1.69%)p56.40(95.14%)d1.88(3.17%) 0.000033728 - 2.426092449
201 RY*(11)C7 s(0.00%)p1.00(43.49%)d1.30(56.51%) 0.000041892 - 1.433580593
202 RY*(12)C7 s(1.46%)p11.25(16.37%)d56.47(82.17%) 0.000041214 - 2.505200136
203 RY*(13)C7 s(0.00%)p1.00(6.00%)d15.67(94.00%) 0.000019147 - 1.294842695
204 RY*(14)C7 s(1.28%)p39.84(50.83%)d37.54(47.89%) 0.000015947 - 2.506379948
205 RY*(15)C7 s(5.44%)p12.38(67.34%)d5.01(27.22%) 0.000016025 - 1.443029824
206 RY*(16)C7 s(8.72%)p10.09(87.95%)d0.38(3.33%) 0.000010420 - 3.141796018
207 RY*(17)C7 s(0.00%)p1.00(93.94%)d0.06(6.06%) 0.000000464 - 2.702218305
208 RY*(18)C7 s(0.00%)p1.00(79.42%)d0.26(20.58%) 0.000000391 - 0.501661185
209 RY*(19)C7 s(28.68%)p0.32(9.17%)d2.17(62.15%) 0.000004899 - 3.013751534
210 RY*(20)C7 s(0.00%)p1.00(1.55%)d63.42(98.45%) 0.000000051 - 3.305755408
211 RY*(21)C7 s(93.76%)p0.03(2.62%)d0.04(3.62%) 0.000000821 - 18.763642620
212 RY*(22)C7 s(4.65%)p1.23(5.70%)d19.28(89.65%) 0.000000541 - 3.166692704
213 RY*(1)C8 s(1.15%)p78.72(90.64%)d7.13(8.21%) 0.005756656 - 1.315741485
214 RY*(2)C8 s(2.77%)p34.08(94.56%)d0.96(2.67%) 0.001863518 - 1.418588037
215 RY*(3)C8 s(0.00%)p1.00(82.03%)d0.22(17.97%) 0.001346799 - 0.468037147
216 RY*(4)C8 s(6.32%)p4.96(31.36%)d9.85(62.31%) 0.000696185 - 1.860961452
217 RY*(5)C8 s(40.75%)p0.68(27.70%)d0.77(31.55%) 0.000549141 - 1.640124258
218 RY*(6)C8 s(0.00%)p1.00(1.82%)d54.08(98.18%) 0.000400708 - 2.815514370
219 RY*(7)C8 s(16.23%)p1.35(21.98%)d3.81(61.79%) 0.000266358 - 1.592727656
220 RY*(8)C8 s(41.27%)p1.10(45.44%)d0.32(13.29%) 0.000152712 - 2.364746186
221 RY*(9)C8 s(19.73%)p0.23(4.50%)d3.84(75.77%) 0.000153749 - 1.400667226
222 RY*(10)C8 s(0.00%)p1.00(26.92%)d2.71(73.08%) 0.000088934 - 0.957005031
223 RY*(11)C8 s(15.95%)p3.28(52.32%)d1.99(31.73%) 0.000071030 - 1.752297388
224 RY*(12)C8 s(10.71%)p2.00(21.44%)d6.33(67.85%) 0.000041557 - 4.596936212
225 RY*(13)C8 s(2.88%)p25.66(73.95%)d8.04(23.16%) 0.000032402 - 2.784144682
226 RY*(14)C8 s(0.00%)p1.00(76.62%)d0.31(23.38%) 0.000038075 - 0.527075503
227 RY*(15)C8 s(46.53%)p0.71(33.23%)d0.43(20.24%) 0.000025344 - 1.457111784
228 RY*(16)C8 s(9.76%)p4.77(46.50%)d4.48(43.75%) 0.000016692 - 3.607446501
229 RY*(17)C8 s(84.72%)p0.12(10.14%)d0.06(5.14%) 0.000001376 - 18.686734411
230 RY*(18)C8 s(1.20%)p37.59(45.23%)d44.51(53.56%) 0.000011014 - 2.492707745
231 RY*(19)C8 s(0.00%)p1.00(98.24%)d0.02(1.76%) 0.000000010 - 2.832252143
232 RY*(20)C8 s(0.00%)p1.00(5.37%)d17.63(94.63%) 0.000000075 - 2.243011929
233 RY*(21)C8 s(0.00%)p1.00(9.03%)d10.08(90.97%) 0.000000028 - 2.568360602
234 RY*(22)C8 s(0.15%)p7.64(1.15%)d99.99(98.70%) 0.000002335 - 3.516057427
235 RY*(1)H9 s(98.21%)p0.02(1.79%) 0.000521917 - 1.275516917
236 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000223859 - 1.920908636
237 RY*(3)H9 s(93.87%)p0.07(6.13%) 0.000166089 - 1.998605852
238 RY*(4)H9 s(2.87%)p33.83(97.13%) 0.000058536 - 2.644207277
239 RY*(5)H9 s(5.09%)p18.66(94.91%) 0.000030733 - 2.618232927
240 RY*(1)H10 s(98.95%)p0.01(1.05%) 0.000575085 - 1.154272087
241 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000201745 - 1.907370719
242 RY*(3)H10 s(93.08%)p0.07(6.92%) 0.000161401 - 2.147134136
243 RY*(4)H10 s(0.08%)p99.99(99.92%) 0.000049003 - 2.569338417
244 RY*(5)H10 s(7.93%)p11.60(92.07%) 0.000039219 - 2.654947342
245 RY*(1)H11 s(99.88%)p0.00(0.12%) 0.000701184 - 1.208406732
246 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000204840 - 1.941629294
247 RY*(3)H11 s(85.25%)p0.17(14.75%) 0.000166191 - 2.093971776
248 RY*(4)H11 s(12.26%)p7.16(87.74%) 0.000038751 - 2.579594249
249 RY*(5)H11 s(2.65%)p36.73(97.35%) 0.000038548 - 2.582470995
250 RY*(1)O12 s(2.14%)p44.56(95.40%)d1.15(2.46%) 0.002224262 - 0.856390841
251 RY*(2)O12 s(0.00%)p1.00(93.42%)d0.07(6.58%) 0.001769742 - 0.670173215
252 RY*(3)O12 s(1.69%)p36.65(62.06%)d21.40(36.24%) 0.000313235 - 1.146265221
253 RY*(4)O12 s(0.05%)p99.99(19.28%)d99.99(80.67%) 0.000235805 - 1.840900103
254 RY*(5)O12 s(51.33%)p0.21(10.67%)d0.74(38.00%) 0.000125265 - 2.125391354
255 RY*(6)O12 s(0.00%)p1.00(3.24%)d29.88(96.76%) 0.000075129 - 1.607716685
256 RY*(7)O12 s(14.04%)p5.80(81.39%)d0.33(4.57%) 0.000045533 - 3.486370478
257 RY*(8)O12 s(13.37%)p2.01(26.88%)d4.47(59.74%) 0.000017947 - 2.355554074
258 RY*(9)O12 s(97.51%)p0.02(1.94%)d0.01(0.55%) 0.000006891 - 1.297095330
259 RY*(10)O12 s(2.77%)p34.95(96.63%)d0.22(0.61%) 0.000004434 - 1.557427140
260 RY*(11)O12 s(0.00%)p1.00(97.44%)d0.03(2.56%) 0.000003860 - 0.981008736
261 RY*(12)O12 s(12.47%)p1.98(24.72%)d5.03(62.81%) 0.000013800 - 2.636228524
262 RY*(13)O12 s(2.72%)p31.62(86.16%)d4.08(11.12%) 0.000003670 - 4.923231239
263 RY*(14)O12 s(1.62%)p53.99(87.39%)d6.79(10.99%) 0.000013465 - 2.095458493
264 RY*(15)O12 s(99.81%)p0.00(0.18%)d0.00(0.01%) 0.000000016 - 49.623248755
RY*(16)O12 s(0.00%)p1.00(0.68%)d99.99(99.32%) 0.000000010 - 6.577708931
266 RY*(17)O12 s(0.00%)p1.00(4.63%)d20.61(95.37%) 0.000003374 - 1.722708305
267 RY*(18)O12 s(0.00%)p1.00(0.98%)d99.99(99.02%) 0.000000046 - 6.786043132
268 RY*(19)O12 s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.000000161 - 4.811335938
269 RY*(20)O12 s(0.03%)p69.44(2.04%)d99.99(97.93%) 0.000001073 - 6.753196011
270 RY*(21)O12 s(0.27%)p5.37(1.44%)d99.99(98.29%) 0.000000371 - 6.565200635
271 RY*(22)O12 s(0.24%)p18.89(4.50%)d99.99(95.26%) 0.000000108 - 6.604068576
272 RY*(1)H13 s(0.00%)p1.00(100.00%) 0.000753238 - 1.906947679
273 RY*(2)H13 s(77.36%)p0.29(22.64%) 0.000721508 - 1.632136776
274 RY*(3)H13 s(91.07%)p0.10(8.93%) 0.000457052 - 1.535486265
275 RY*(4)H13 s(23.08%)p3.33(76.92%) 0.000237226 - 2.109305380
276 RY*(5)H13 s(8.54%)p10.71(91.46%) 0.000006500 - 2.618101063
277 RY*(1)H14 s(98.66%)p0.01(1.34%) 0.001531180 - 1.276162592
278 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000222619 - 1.954689424
279 RY*(3)H14 s(86.35%)p0.16(13.65%) 0.000188787 - 2.056455370
280 RY*(4)H14 s(1.37%)p72.03(98.63%) 0.000062973 - 2.610441457
281 RY*(5)H14 s(13.67%)p6.31(86.33%) 0.000041111 - 2.603120919
282 RY*(1)O15 s(2.54%)p37.95(96.20%)d0.50(1.26%) 0.004684258 - 0.896955236
283 RY*(2)O15 s(0.00%)p1.00(95.46%)d0.05(4.54%) 0.000857674 - 0.708609302
284 RY*(3)O15 s(56.69%)p0.60(33.98%)d0.16(9.34%) 0.000574920 - 1.307495796
285 RY*(4)O15 s(14.29%)p3.58(51.16%)d2.42(34.55%) 0.000220036 - 1.418779300
286 RY*(5)O15 s(21.67%)p1.24(26.79%)d2.38(51.54%) 0.000111471 - 2.319658111
287 RY*(6)O15 s(0.00%)p1.00(20.46%)d3.89(79.54%) 0.000106763 - 1.494924099
288 RY*(7)O15 s(8.75%)p3.13(27.38%)d7.30(63.87%) 0.000097330 - 1.841045577
289 RY*(8)O15 s(8.29%)p5.20(43.12%)d5.86(48.59%) 0.000036007 - 2.510598927
290 RY*(9)O15 s(3.85%)p22.61(86.95%)d2.39(9.20%) 0.000021640 - 1.245560763
291 RY*(10)O15 s(8.50%)p5.43(46.17%)d5.33(45.34%) 0.000019590 - 2.328646078
292 RY*(11)O15 s(0.00%)p1.00(80.40%)d0.24(19.60%) 0.000003628 - 1.133755113
293 RY*(12)O15 s(0.00%)p1.00(99.14%)d0.01(0.86%) 0.000000029 - 4.953184064
294 RY*(13)O15 s(75.01%)p0.10(7.70%)d0.23(17.29%) 0.000004972 - 1.447730701
295 RY*(14)O15 s(0.01%)p1.00(2.65%)d36.73(97.34%) 0.000000363 - 6.273673235
296 RY*(15)O15 s(0.00%)p1.00(1.80%)d54.45(98.20%) 0.000000377 - 1.586466743
297 RY*(16)O15 s(0.00%)p1.00(2.28%)d42.92(97.72%) 0.000001046 - 6.710364077
298 RY*(17)O15 s(99.93%)p0.00(0.04%)d0.00(0.03%) 0.000000057 - 49.491367459
299 RY*(18)O15 s(0.00%)p1.00(0.85%)d99.99(99.15%) 0.000000171 - 6.618811397
300 RY*(19)O15 s(0.25%)p99.99(98.86%)d3.56(0.89%) 0.000001267 - 5.078894162
301 RY*(20)O15 s(0.01%)p99.99(2.34%)d99.99(97.65%) 0.000000502 - 6.749959463
302 RY*(21)O15 s(0.24%)p99.99(76.30%)d99.66(23.47%) 0.000002429 - 3.953048970
303 RY*(22)O15 s(0.03%)p35.13(1.16%)d99.99(98.81%) 0.000000251 - 6.722763474
304 RY*(1)H16 s(97.98%)p0.02(2.02%) 0.001413303 - 0.984008158
305 RY*(2)H16 s(59.86%)p0.67(40.14%) 0.000121899 - 2.112242373
306 RY*(3)H16 s(0.00%)p1.00(100.00%) 0.000113940 - 1.893443791
307 RY*(4)H16 s(18.93%)p4.28(81.07%) 0.000089749 - 2.218015149
308 RY*(5)H16 s(23.25%)p3.30(76.75%) 0.000028344 - 2.326493835
309 RY*(1)H17 s(96.93%)p0.03(3.07%) 0.000893701 - 0.740192552
310 RY*(2)H17 s(39.38%)p1.54(60.62%) 0.000126731 - 2.027406750
311 RY*(3)H17 s(0.83%)p99.99(99.17%) 0.000124186 - 1.973529101
312 RY*(4)H17 s(57.96%)p0.73(42.04%) 0.000067322 - 2.193276577
313 RY*(5)H17 s(4.92%)p19.31(95.08%) 0.000030548 - 2.611283109
314 RY*(1)H18 s(96.93%)p0.03(3.07%) 0.000893701 - 0.740192552
315 RY*(2)H18 s(39.38%)p1.54(60.62%) 0.000126731 - 2.027406749
316 RY*(3)H18 s(0.83%)p99.99(99.17%) 0.000124186 - 1.973529101
317 RY*(4)H18 s(57.96%)p0.73(42.04%) 0.000067322 - 2.193276577
318 RY*(5)H18 s(4.92%)p19.31(95.08%) 0.000030548 - 2.611283109

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.989122712 - -0.646922399
2 BD(1)C1-H16 3, 4 1.988778195 - -0.514556771
3 BD(1)C1-H17 5, 6 1.972400174 - -0.519954812
4 BD(1)C1-H18 7, 8 1.972400174 - -0.519954812
5 BD(1)C2-C3 9, 10 1.977058512 - -0.658095796
6 BD(1)C2-O15 11, 12 1.995029792 - -1.082902311
7 BD(2)C2-O15 13, 14 1.972869589 - -0.382516761
8 BD(1)C3-C4 15, 16 1.969000340 - -0.702333588
9 BD(1)C3-C8 17, 18 1.974275229 - -0.707308305
10 BD(2)C3-C8 19, 20 1.656599337 - -0.263339510
11 BD(1)C4-C5 21, 22 1.978156040 - -0.725432716
12 BD(2)C4-C5 23, 24 1.642415355 - -0.271976065
13 BD(1)C4-H14 25, 26 1.975413941 - -0.527067696
14 BD(1)C5-C6 27, 28 1.973647336 - -0.714086809
15 BD(1)C5-O12 29, 30 1.994248639 - -0.925758261
16 BD(1)C6-C7 31, 32 1.976345997 - -0.713882601
17 BD(2)C6-C7 33, 34 1.682328207 - -0.265766866
18 BD(1)C6-H11 35, 36 1.977813133 - -0.528976187
19 BD(1)C7-C8 37, 38 1.978213326 - -0.710090052
20 BD(1)C7-H10 39, 40 1.979118511 - -0.527180651
21 BD(1)C8-H9 41, 42 1.977743549 - -0.530208399
22 BD(1)O12-H13 43, 44 1.987336473 - -0.752107365
23 CR(1)C1 45 1.999274062 - -10.038510287
24 CR(1)C2 46 1.999283760 - -10.142378060
25 CR(1)C3 47 1.998934459 - -10.050329643
26 CR(1)C4 48 1.998945247 - -10.037044098
27 CR(1)C5 49 1.998778603 - -10.116841723
28 CR(1)C6 50 1.999039708 - -10.041328760
29 CR(1)C7 51 1.999173982 - -10.044548829
30 CR(1)C8 52 1.999074528 - -10.039192845
31 CR(1)O12 53 1.999748737 - -18.953143351
32 CR(1)O15 54 1.999754785 - -18.850475583
33 LP(1)O12 55 1.980574973 - -0.619874517
34 LP(2)O12 56 1.879259546 - -0.337094517
35 LP(1)O15 57 1.978928649 - -0.692962478
36 LP(2)O15 58 1.893233035 - -0.271716755
37 RY*(1)C1 59 0.002357656 - 0.864432011
38 RY*(2)C1 60 0.001071068 - 0.900816389
39 RY*(3)C1 61 0.000522775 - 0.943097292
40 RY*(4)C1 62 0.000320681 - 0.937096445
41 RY*(5)C1 63 0.000193890 - 1.193485888
42 RY*(6)C1 64 0.000178622 - 1.435446540
43 RY*(7)C1 65 0.000144253 - 1.976599650
44 RY*(8)C1 66 0.000055814 - 2.066929237
45 RY*(9)C1 67 0.000036134 - 0.723652179
46 RY*(10)C1 68 0.000023707 - 0.947202636
47 RY*(11)C1 69 0.000000632 - 0.530964020
48 RY*(12)C1 70 0.000010066 - 0.858269084
49 RY*(13)C1 71 0.000000165 - 22.808001668
50 RY*(14)C1 72 0.000001941 - 3.546611514
51 RY*(15)C1 73 0.000000015 - 2.994674480
52 RY*(16)C1 74 0.000000139 - 3.042372685
53 RY*(17)C1 75 0.000004824 - 0.937246730
54 RY*(18)C1 76 0.000000007 - 2.975104972
55 RY*(19)C1 77 0.000003469 - 2.845431897
56 RY*(20)C1 78 0.000002850 - 3.408051866
57 RY*(21)C1 79 0.000003082 - 0.945659724
58 RY*(22)C1 80 0.000001573 - 3.362359833
59 RY*(1)C2 81 0.016077078 - 1.016639339
60 RY*(2)C2 82 0.004043520 - 1.712982615
61 RY*(3)C2 83 0.001992073 - 2.118980400
62 RY*(4)C2 84 0.001395552 - 1.699440852
63 RY*(5)C2 85 0.000708815 - 1.684140096
64 RY*(6)C2 86 0.000654712 - 1.689485350
65 RY*(7)C2 87 0.000346179 - 2.517838280
66 RY*(8)C2 88 0.000253962 - 1.486043416
67 RY*(9)C2 89 0.000108159 - 5.329581009
68 RY*(10)C2 90 0.000062793 - 1.532488488
69 RY*(11)C2 91 0.000048154 - 2.623527861
70 RY*(12)C2 92 0.000015453 - 6.081207500
71 RY*(13)C2 93 0.000013789 - 4.062059750
72 RY*(14)C2 94 0.000006563 - 2.923111637
73 RY*(15)C2 95 0.000015284 - 2.958157976
74 RY*(16)C2 96 0.000001746 - 2.986558616
75 RY*(17)C2 97 0.000001536 - 0.478641454
76 RY*(18)C2 98 0.000000455 - 3.013533992
77 RY*(19)C2 99 0.000001159 - 2.651515649
78 RY*(20)C2 100 0.000008808 - 2.773090095
79 RY*(21)C2 101 0.000001524 - 11.211989025
80 RY*(22)C2 102 0.000004001 - 3.444421705
81 RY*(1)C3 103 0.006898394 - 1.334695424
82 RY*(2)C3 104 0.005100929 - 1.315816528
83 RY*(3)C3 105 0.001261700 - 1.525091368
84 RY*(4)C3 106 0.000851625 - 1.194124374
85 RY*(5)C3 107 0.000667308 - 2.047830511
86 RY*(6)C3 108 0.000625313 - 1.709834184
87 RY*(7)C3 109 0.000597620 - 2.705570215
88 RY*(8)C3 110 0.000273543 - 1.460257715
89 RY*(9)C3 111 0.000225273 - 2.112998482
90 RY*(10)C3 112 0.000151797 - 2.189675082
91 RY*(11)C3 113 0.000109112 - 2.144469939
92 RY*(12)C3 114 0.000081847 - 2.944886597
93 RY*(13)C3 115 0.000075824 - 2.951912284
94 RY*(14)C3 116 0.000039597 - 2.843247164
95 RY*(15)C3 117 0.000043314 - 4.733668362
96 RY*(16)C3 118 0.000040589 - 2.775770447
97 RY*(17)C3 119 0.000022859 - 1.650478226
98 RY*(18)C3 120 0.000010936 - 2.643424034
99 RY*(19)C3 121 0.000000000 - 2.786412100
100 RY*(20)C3 122 0.000005768 - 16.761615069
101 RY*(21)C3 123 0.000008478 - 0.706578660
102 RY*(22)C3 124 0.000001789 - 3.528183265
103 RY*(1)C4 125 0.005727816 - 1.274806895
104 RY*(2)C4 126 0.004373963 - 1.059057661
105 RY*(3)C4 127 0.001248062 - 1.632820532
106 RY*(4)C4 128 0.000986509 - 0.619712039
107 RY*(5)C4 129 0.000468862 - 1.589330234
108 RY*(6)C4 130 0.000377369 - 1.509946092
109 RY*(7)C4 131 0.000291732 - 3.153795368
110 RY*(8)C4 132 0.000271807 - 1.321209441
111 RY*(9)C4 133 0.000202346 - 1.020057434
112 RY*(10)C4 134 0.000115962 - 2.077096594
113 RY*(11)C4 135 0.000077910 - 4.290392877
114 RY*(12)C4 136 0.000056018 - 3.086023073
115 RY*(13)C4 137 0.000053494 - 1.570085971
116 RY*(14)C4 138 0.000024824 - 1.172019805
117 RY*(15)C4 139 0.000012996 - 2.644071161
118 RY*(16)C4 140 0.000010603 - 2.290678597
119 RY*(17)C4 141 0.000000213 - 2.836852617
120 RY*(18)C4 142 0.000000013 - 3.266504063
121 RY*(19)C4 143 0.000005773 - 3.297911646
122 RY*(20)C4 144 0.000000744 - 1.623251004
123 RY*(21)C4 145 0.000006824 - 18.438616826
124 RY*(22)C4 146 0.000001606 - 3.544879413
125 RY*(1)C5 147 0.006921639 - 1.194633363
126 RY*(2)C5 148 0.002972001 - 1.525214204
127 RY*(3)C5 149 0.001805739 - 1.657369490
128 RY*(4)C5 150 0.001418752 - 1.880204171
129 RY*(5)C5 151 0.001074787 - 2.991494066
130 RY*(6)C5 152 0.000621439 - 2.091986648
131 RY*(7)C5 153 0.000463766 - 2.535528466
132 RY*(8)C5 154 0.000255555 - 2.273994400
133 RY*(9)C5 155 0.000227273 - 1.069701537
134 RY*(10)C5 156 0.000161205 - 1.637099705
135 RY*(11)C5 157 0.000117888 - 5.323030362
136 RY*(12)C5 158 0.000059403 - 4.466374730
137 RY*(13)C5 159 0.000042306 - 3.115801378
138 RY*(14)C5 160 0.000019398 - 3.048626704
139 RY*(15)C5 161 0.000015370 - 1.775924312
140 RY*(16)C5 162 0.000003256 - 2.024737765
141 RY*(17)C5 163 0.000001895 - 2.754741296
142 RY*(18)C5 164 0.000008876 - 1.809699084
143 RY*(19)C5 165 0.000001798 - 14.211327303
144 RY*(20)C5 166 0.000006509 - 1.060351584
145 RY*(21)C5 167 0.000004715 - 0.597727090
146 RY*(22)C5 168 0.000001618 - 3.347274347
147 RY*(1)C6 169 0.006131689 - 1.283721296
148 RY*(2)C6 170 0.002799432 - 1.116710224
149 RY*(3)C6 171 0.001013082 - 1.707525846
150 RY*(4)C6 172 0.000886818 - 0.478156219
151 RY*(5)C6 173 0.000465858 - 1.205248789
152 RY*(6)C6 174 0.000404074 - 2.236819682
153 RY*(7)C6 175 0.000223157 - 2.581634126
154 RY*(8)C6 176 0.000196208 - 1.406962909
155 RY*(9)C6 177 0.000112496 - 1.681406124
156 RY*(10)C6 178 0.000082757 - 2.305080405
157 RY*(11)C6 179 0.000033588 - 2.113530306
158 RY*(12)C6 180 0.000042514 - 3.771641896
159 RY*(13)C6 181 0.000007017 - 1.764214705
160 RY*(14)C6 182 0.000012677 - 3.198017085
161 RY*(15)C6 183 0.000003758 - 3.197912839
162 RY*(16)C6 184 0.000000509 - 1.911448356
163 RY*(17)C6 185 0.000000028 - 0.400480722
164 RY*(18)C6 186 0.000000198 - 3.081901802
165 RY*(19)C6 187 0.000007332 - 2.105469297
166 RY*(20)C6 188 0.000000121 - 2.793817455
167 RY*(21)C6 189 0.000001926 - 18.826577829
168 RY*(22)C6 190 0.000000919 - 3.253007573
169 RY*(1)C7 191 0.006363514 - 1.235971294
170 RY*(2)C7 192 0.002262507 - 1.265202135
171 RY*(3)C7 193 0.000693277 - 0.632471668
172 RY*(4)C7 194 0.000632720 - 1.756493102
173 RY*(5)C7 195 0.000530866 - 2.052374267
174 RY*(6)C7 196 0.000478821 - 2.440975631
175 RY*(7)C7 197 0.000211606 - 2.636268362
176 RY*(8)C7 198 0.000119766 - 1.980583912
177 RY*(9)C7 199 0.000067533 - 1.776649132
178 RY*(10)C7 200 0.000033728 - 2.426092449
179 RY*(11)C7 201 0.000041892 - 1.433580593
180 RY*(12)C7 202 0.000041214 - 2.505200136
181 RY*(13)C7 203 0.000019147 - 1.294842695
182 RY*(14)C7 204 0.000015947 - 2.506379948
183 RY*(15)C7 205 0.000016025 - 1.443029824
184 RY*(16)C7 206 0.000010420 - 3.141796018
185 RY*(17)C7 207 0.000000464 - 2.702218305
186 RY*(18)C7 208 0.000000391 - 0.501661185
187 RY*(19)C7 209 0.000004899 - 3.013751534
188 RY*(20)C7 210 0.000000051 - 3.305755408
189 RY*(21)C7 211 0.000000821 - 18.763642620
190 RY*(22)C7 212 0.000000541 - 3.166692704
191 RY*(1)C8 213 0.005756656 - 1.315741485
192 RY*(2)C8 214 0.001863518 - 1.418588037
193 RY*(3)C8 215 0.001346799 - 0.468037147
194 RY*(4)C8 216 0.000696185 - 1.860961452
195 RY*(5)C8 217 0.000549141 - 1.640124258
196 RY*(6)C8 218 0.000400708 - 2.815514370
197 RY*(7)C8 219 0.000266358 - 1.592727656
198 RY*(8)C8 220 0.000152712 - 2.364746186
199 RY*(9)C8 221 0.000153749 - 1.400667226
200 RY*(10)C8 222 0.000088934 - 0.957005031
201 RY*(11)C8 223 0.000071030 - 1.752297388
202 RY*(12)C8 224 0.000041557 - 4.596936212
203 RY*(13)C8 225 0.000032402 - 2.784144682
204 RY*(14)C8 226 0.000038075 - 0.527075503
205 RY*(15)C8 227 0.000025344 - 1.457111784
206 RY*(16)C8 228 0.000016692 - 3.607446501
207 RY*(17)C8 229 0.000001376 - 18.686734411
208 RY*(18)C8 230 0.000011014 - 2.492707745
209 RY*(19)C8 231 0.000000010 - 2.832252143
210 RY*(20)C8 232 0.000000075 - 2.243011929
211 RY*(21)C8 233 0.000000028 - 2.568360602
212 RY*(22)C8 234 0.000002335 - 3.516057427
213 RY*(1)H9 235 0.000521917 - 1.275516917
214 RY*(2)H9 236 0.000223859 - 1.920908636
215 RY*(3)H9 237 0.000166089 - 1.998605852
216 RY*(4)H9 238 0.000058536 - 2.644207277
217 RY*(5)H9 239 0.000030733 - 2.618232927
218 RY*(1)H10 240 0.000575085 - 1.154272087
219 RY*(2)H10 241 0.000201745 - 1.907370719
220 RY*(3)H10 242 0.000161401 - 2.147134136
221 RY*(4)H10 243 0.000049003 - 2.569338417
222 RY*(5)H10 244 0.000039219 - 2.654947342
223 RY*(1)H11 245 0.000701184 - 1.208406732
224 RY*(2)H11 246 0.000204840 - 1.941629294
225 RY*(3)H11 247 0.000166191 - 2.093971776
226 RY*(4)H11 248 0.000038751 - 2.579594249
227 RY*(5)H11 249 0.000038548 - 2.582470995
228 RY*(1)O12 250 0.002224262 - 0.856390841
229 RY*(2)O12 251 0.001769742 - 0.670173215
230 RY*(3)O12 252 0.000313235 - 1.146265221
231 RY*(4)O12 253 0.000235805 - 1.840900103
232 RY*(5)O12 254 0.000125265 - 2.125391354
233 RY*(6)O12 255 0.000075129 - 1.607716685
234 RY*(7)O12 256 0.000045533 - 3.486370478
235 RY*(8)O12 257 0.000017947 - 2.355554074
236 RY*(9)O12 258 0.000006891 - 1.297095330
237 RY*(10)O12 259 0.000004434 - 1.557427140
238 RY*(11)O12 260 0.000003860 - 0.981008736
239 RY*(12)O12 261 0.000013800 - 2.636228524
240 RY*(13)O12 262 0.000003670 - 4.923231239
241 RY*(14)O12 263 0.000013465 - 2.095458493
242 RY*(15)O12 264 0.000000016 - 49.623248755
243 RY*(16)O12 265 0.000000010 - 6.577708931
244 RY*(17)O12 266 0.000003374 - 1.722708305
245 RY*(18)O12 267 0.000000046 - 6.786043132
246 RY*(19)O12 268 0.000000161 - 4.811335938
247 RY*(20)O12 269 0.000001073 - 6.753196011
248 RY*(21)O12 270 0.000000371 - 6.565200635
249 RY*(22)O12 271 0.000000108 - 6.604068576
250 RY*(1)H13 272 0.000753238 - 1.906947679
251 RY*(2)H13 273 0.000721508 - 1.632136776
252 RY*(3)H13 274 0.000457052 - 1.535486265
253 RY*(4)H13 275 0.000237226 - 2.109305380
254 RY*(5)H13 276 0.000006500 - 2.618101063
255 RY*(1)H14 277 0.001531180 - 1.276162592
256 RY*(2)H14 278 0.000222619 - 1.954689424
257 RY*(3)H14 279 0.000188787 - 2.056455370
258 RY*(4)H14 280 0.000062973 - 2.610441457
259 RY*(5)H14 281 0.000041111 - 2.603120919
260 RY*(1)O15 282 0.004684258 - 0.896955236
261 RY*(2)O15 283 0.000857674 - 0.708609302
262 RY*(3)O15 284 0.000574920 - 1.307495796
263 RY*(4)O15 285 0.000220036 - 1.418779300
264 RY*(5)O15 286 0.000111471 - 2.319658111
265 RY*(6)O15 287 0.000106763 - 1.494924099
266 RY*(7)O15 288 0.000097330 - 1.841045577
267 RY*(8)O15 289 0.000036007 - 2.510598927
268 RY*(9)O15 290 0.000021640 - 1.245560763
269 RY*(10)O15 291 0.000019590 - 2.328646078
270 RY*(11)O15 292 0.000003628 - 1.133755113
271 RY*(12)O15 293 0.000000029 - 4.953184064
272 RY*(13)O15 294 0.000004972 - 1.447730701
273 RY*(14)O15 295 0.000000363 - 6.273673235
274 RY*(15)O15 296 0.000000377 - 1.586466743
275 RY*(16)O15 297 0.000001046 - 6.710364077
276 RY*(17)O15 298 0.000000057 - 49.491367459
277 RY*(18)O15 299 0.000000171 - 6.618811397
278 RY*(19)O15 300 0.000001267 - 5.078894162
279 RY*(20)O15 301 0.000000502 - 6.749959463
280 RY*(21)O15 302 0.000002429 - 3.953048970
281 RY*(22)O15 303 0.000000251 - 6.722763474
282 RY*(1)H16 304 0.001413303 - 0.984008158
283 RY*(2)H16 305 0.000121899 - 2.112242373
284 RY*(3)H16 306 0.000113940 - 1.893443791
285 RY*(4)H16 307 0.000089749 - 2.218015149
286 RY*(5)H16 308 0.000028344 - 2.326493835
287 RY*(1)H17 309 0.000893701 - 0.740192552
288 RY*(2)H17 310 0.000126731 - 2.027406750
289 RY*(3)H17 311 0.000124186 - 1.973529101
290 RY*(4)H17 312 0.000067322 - 2.193276577
291 RY*(5)H17 313 0.000030548 - 2.611283109
292 RY*(1)H18 314 0.000893701 - 0.740192552
293 RY*(2)H18 315 0.000126731 - 2.027406749
294 RY*(3)H18 316 0.000124186 - 1.973529101
295 RY*(4)H18 317 0.000067322 - 2.193276577
296 RY*(5)H18 318 0.000030548 - 2.611283109
297 BD*(1)C1-C2 0.052855166 - 0.375198362
298 BD*(1)C1-H16 0.004080582 - 0.399786358
299 BD*(1)C1-H17 0.005795468 - 0.377242621
300 BD*(1)C1-H18 0.005795468 - 0.377242621
301 BD*(1)C2-C3 0.068357142 - 0.423135962
302 BD*(1)C2-O15 0.011380046 - 0.603158300
303 BD*(2)C2-O15 0.132597473 - 0.009201323
304 BD*(1)C3-C4 0.021909514 - 0.555499106
305 BD*(1)C3-C8 0.022437695 - 0.558915447
306 BD*(2)C3-C8 0.384459269 - 0.019810523
307 BD*(1)C4-C5 0.026063321 - 0.558108625
308 BD*(2)C4-C5 0.347837803 - 0.016651877
309 BD*(1)C4-H14 0.016049633 - 0.417676975
310 BD*(1)C5-C6 0.025833776 - 0.543412605
311 BD*(1)C5-O12 0.025483163 - 0.333846474
312 BD*(1)C6-C7 0.013660746 - 0.565403212
313 BD*(2)C6-C7 0.321391972 - 0.018270267
314 BD*(1)C6-H11 0.012552922 - 0.421258246
315 BD*(1)C7-C8 0.015541666 - 0.563427942
316 BD*(1)C7-H10 0.013621792 - 0.423146381
317 BD*(1)C8-H9 0.013923960 - 0.426394663
318 BD*(1)O12-H13 0.007002356 - 0.387044944

Quote

THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA