WebMO Job Summary

273847: C6H15O(+1) protonated 3-methyl-3-pentanol, 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 C6H15O(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -312.72931221 Hartree
Dipole Moment 2.4173 Debye
Server class (274791)
CPU time 403.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.9373760 0.13133672629
b 1.5533836 0.05181529950
c 1.5325333 0.05111980836

Partial Charges

Atom Symbol Charge
1 C -0.466091  
2 C -0.068720  
3 C 0.124428  
4 C -0.001451  
5 C -0.515405  
6 H 0.161469  
7 H 0.145323  
8 H 0.144884  
9 H 0.137924  
10 H 0.172851  
11 C -0.498744  
12 H 0.174935  
13 H 0.191014  
14 H 0.151616  
15 O -0.266522  
16 H 0.328976  
17 H 0.335827  
18 H 0.144830  
19 H 0.174472  
20 H 0.172192  
21 H 0.102730  
22 H 0.153463  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.41724
2 - 2 - -10.45333
3 - 2 - -10.35242
4 - 2 - -10.34811
5 - 2 - -10.34109
6 - 2 - -10.324
7 - 2 - -10.30844
8 - 2 - -1.30277
9 - 2 - -1.01982
10 - 2 - -0.93241
11 - 2 - -0.90167
12 - 2 - -0.84441
13 - 2 - -0.80741
14 - 2 - -0.77987
15 - 2 - -0.75778
16 - 2 - -0.68082
17 - 2 - -0.66133
18 - 2 - -0.63694
19 - 2 - -0.604
20 - 2 - -0.58847
21 - 2 - -0.58408
22 - 2 - -0.57535
23 - 2 - -0.56165
24 - 2 - -0.55354
25 - 2 - -0.53048
26 - 2 - -0.52274
27 - 2 - -0.51286
28 - 2 - -0.50869
29 - 2 - -0.50418
30 - 0 - -0.20817
31 - 0 - -0.17128
32 - 0 - -0.13129
33 - 0 - -0.11828
34 - 0 - -0.10477
35 - 0 - -0.09419
36 - 0 - -0.08644
37 - 0 - -0.08016
38 - 0 - -0.07558
39 - 0 - -0.0709
40 - 0 - -0.06001
41 - 0 - -0.04801
42 - 0 - -0.04018
43 - 0 - -0.03846
44 - 0 - -0.03359
45 - 0 - -0.032
46 - 0 - -0.0271
47 - 0 - -0.02178
48 - 0 - -0.01114
49 - 0 - -0.00734
50 - 0 - -0.00017
51 - 0 - 0.00606
52 - 0 - 0.01389
53 - 0 - 0.01674
54 - 0 - 0.02689
55 - 0 - 0.03518
56 - 0 - 0.05009
57 - 0 - 0.05537
58 - 0 - 0.05623
59 - 0 - 0.06219
60 - 0 - 0.06898
61 - 0 - 0.08344
62 - 0 - 0.08459
63 - 0 - 0.08927
64 - 0 - 0.09049
65 - 0 - 0.0961
66 - 0 - 0.10848
67 - 0 - 0.11142
68 - 0 - 0.11356
69 - 0 - 0.11627
70 - 0 - 0.12364
71 - 0 - 0.12739
72 - 0 - 0.13651
73 - 0 - 0.14218
74 - 0 - 0.1547
75 - 0 - 0.16711
76 - 0 - 0.17153
77 - 0 - 0.17522
78 - 0 - 0.18791
79 - 0 - 0.24841
80 - 0 - 0.25654
81 - 0 - 0.26175
82 - 0 - 0.28238
83 - 0 - 0.29362
84 - 0 - 0.31057
85 - 0 - 0.32418
86 - 0 - 0.33641
87 - 0 - 0.34722
88 - 0 - 0.35381
89 - 0 - 0.36507
90 - 0 - 0.37642
91 - 0 - 0.3782
92 - 0 - 0.38787
93 - 0 - 0.40472
94 - 0 - 0.41003
95 - 0 - 0.42226
96 - 0 - 0.43516
97 - 0 - 0.44147
98 - 0 - 0.45011
99 - 0 - 0.46463
100 - 0 - 0.46671
101 - 0 - 0.47438
102 - 0 - 0.49135
103 - 0 - 0.4946
104 - 0 - 0.51275
105 - 0 - 0.5193
106 - 0 - 0.52839
107 - 0 - 0.54896
108 - 0 - 0.55348
109 - 0 - 0.55912
110 - 0 - 0.56721
111 - 0 - 0.58831
112 - 0 - 0.59983
113 - 0 - 0.60272
114 - 0 - 0.64886
115 - 0 - 0.65536
116 - 0 - 0.67278
117 - 0 - 0.68473
118 - 0 - 0.73063
119 - 0 - 0.74815
120 - 0 - 0.75482
121 - 0 - 0.76839
122 - 0 - 0.79441
123 - 0 - 0.82447
124 - 0 - 0.82756
125 - 0 - 0.84935
126 - 0 - 0.85069
127 - 0 - 0.86331
128 - 0 - 0.88111
129 - 0 - 0.91157
130 - 0 - 0.91363
131 - 0 - 0.94338
132 - 0 - 0.95478
133 - 0 - 0.99708
134 - 0 - 1.00705
135 - 0 - 1.02704
136 - 0 - 1.03082
137 - 0 - 1.03761
138 - 0 - 1.05096
139 - 0 - 1.09601
140 - 0 - 1.11734
141 - 0 - 1.13549
142 - 0 - 1.16291
143 - 0 - 1.1653
144 - 0 - 1.20866
145 - 0 - 1.21871
146 - 0 - 1.2466
147 - 0 - 1.25719
148 - 0 - 1.27594
149 - 0 - 1.3083
150 - 0 - 1.31357
151 - 0 - 1.31798
152 - 0 - 1.32748
153 - 0 - 1.33362
154 - 0 - 1.37762
155 - 0 - 1.38231
156 - 0 - 1.41819
157 - 0 - 1.47852
158 - 0 - 1.52312
159 - 0 - 1.55503
160 - 0 - 1.56776
161 - 0 - 1.57328
162 - 0 - 1.59267
163 - 0 - 1.60161
164 - 0 - 1.65091
165 - 0 - 1.71082
166 - 0 - 1.72134
167 - 0 - 1.72281
168 - 0 - 1.73235
169 - 0 - 1.76373
170 - 0 - 1.77743
171 - 0 - 1.83821
172 - 0 - 1.86373
173 - 0 - 1.89147
174 - 0 - 1.9177
175 - 0 - 1.95075
176 - 0 - 1.99386
177 - 0 - 2.01001
178 - 0 - 2.02438
179 - 0 - 2.03567
180 - 0 - 2.05408
181 - 0 - 2.07935
182 - 0 - 2.08271
183 - 0 - 2.11311
184 - 0 - 2.12614
185 - 0 - 2.15101
186 - 0 - 2.1589
187 - 0 - 2.18008
188 - 0 - 2.19195
189 - 0 - 2.20315
190 - 0 - 2.22594
191 - 0 - 2.2311
192 - 0 - 2.25074
193 - 0 - 2.26014
194 - 0 - 2.28634
195 - 0 - 2.30201
196 - 0 - 2.30961
197 - 0 - 2.33742
198 - 0 - 2.35485
199 - 0 - 2.37912
200 - 0 - 2.39681
201 - 0 - 2.42874
202 - 0 - 2.49066
203 - 0 - 2.50483
204 - 0 - 2.54344
205 - 0 - 2.55423
206 - 0 - 2.57271
207 - 0 - 2.59167
208 - 0 - 2.61517
209 - 0 - 2.66559
210 - 0 - 2.68477
211 - 0 - 2.69017
212 - 0 - 2.69902
213 - 0 - 2.73068
214 - 0 - 2.75207
215 - 0 - 2.76637
216 - 0 - 2.8274
217 - 0 - 2.83382
218 - 0 - 2.89182
219 - 0 - 2.97357
220 - 0 - 3.03005
221 - 0 - 3.05439
222 - 0 - 3.08554
223 - 0 - 3.08656
224 - 0 - 3.10399
225 - 0 - 3.135
226 - 0 - 3.14904
227 - 0 - 3.15265
228 - 0 - 3.19268
229 - 0 - 3.21016
230 - 0 - 3.24891
231 - 0 - 3.26486
232 - 0 - 3.28823
233 - 0 - 3.30209
234 - 0 - 3.33518
235 - 0 - 3.34351
236 - 0 - 3.37554
237 - 0 - 3.40837
238 - 0 - 3.42675
239 - 0 - 3.43983
240 - 0 - 3.44833
241 - 0 - 3.47413
242 - 0 - 3.49804
243 - 0 - 3.5125
244 - 0 - 3.51793
245 - 0 - 3.5632
246 - 0 - 3.5896
247 - 0 - 3.62392
248 - 0 - 3.69927
249 - 0 - 3.73949
250 - 0 - 3.79765
251 - 0 - 3.81975
252 - 0 - 3.90027
253 - 0 - 4.04433
254 - 0 - 4.05249
255 - 0 - 4.07635
256 - 0 - 4.0887
257 - 0 - 4.09045
258 - 0 - 4.11264
259 - 0 - 4.12272
260 - 0 - 4.15545
261 - 0 - 4.2655
262 - 0 - 4.33013
263 - 0 - 4.4269
264 - 0 - 4.45412
265 - 0 - 4.93909
266 - 0 - 5.31688
267 - 0 - 5.61096
268 - 0 - 6.70424
269 - 0 - 6.79335
270 - 0 - 6.80122
271 - 0 - 6.94398
272 - 0 - 6.96921
273 - 0 - 23.52798
274 - 0 - 23.74706
275 - 0 - 23.77622
276 - 0 - 23.85953
277 - 0 - 23.87092
278 - 0 - 23.94585
279 - 0 - 49.72234
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58413  
2 C -0.45581  
3 C 0.38802  
4 C -0.45275  
5 C -0.58387  
6 H 0.23379  
7 H 0.21369  
8 H 0.20855  
9 H 0.21727  
10 H 0.25524  
11 C -0.65107  
12 H 0.24499  
13 H 0.26269  
14 H 0.22958  
15 O -0.71060  
16 H 0.53254  
17 H 0.53106  
18 H 0.22139  
19 H 0.25575  
20 H 0.24283  
21 H 0.18425  
22 H 0.21660  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999353767 - -10.183406669
2 C1 Val(2S) 1.086277254 - -0.410935557
3 C1 Ryd(4S) 0.000777168 - 0.671757605
4 C1 Ryd(3S) 0.000187680 - 0.630460623
5 C1 Ryd(5S) 0.000000778 - 23.094422279
6 C1 Val(2p) 1.096229960 - -0.248290225
7 C1 Ryd(4p) 0.002959012 - 0.424656589
8 C1 Ryd(3p) 0.000367238 - 0.145721723
9 C1 Ryd(5p) 0.000088004 - 3.023509095
10 C1 Val(2p) 1.178750784 - -0.252473854
11 C1 Ryd(4p) 0.002291621 - 0.413106309
12 C1 Ryd(3p) 0.000139344 - 0.151332546
13 C1 Ryd(5p) 0.000055116 - 3.071713410
14 C1 Val(2p) 1.210318218 - -0.251667933
15 C1 Ryd(4p) 0.000912887 - 0.403966166
16 C1 Ryd(3p) 0.000106463 - 0.155057666
17 C1 Ryd(5p) 0.000014542 - 3.028424693
18 C1 Ryd(3d) 0.001097507 - 1.656931383
19 C1 Ryd(4d) 0.000097044 - 3.003843895
20 C1 Ryd(3d) 0.000241707 - 1.404213583
21 C1 Ryd(4d) 0.000173379 - 2.642464498
22 C1 Ryd(3d) 0.001581940 - 1.578529823
23 C1 Ryd(4d) 0.000051290 - 2.903627553
24 C1 Ryd(3d) 0.000519945 - 1.508866011
25 C1 Ryd(4d) 0.000073479 - 2.788463649
26 C1 Ryd(3d) 0.001423072 - 1.589774089
27 C1 Ryd(4d) 0.000038561 - 2.927556276
28 C2 Cor(1S) 1.999043011 - -10.203586829
29 C2 Val(2S) 1.022525369 - -0.413046586
30 C2 Ryd(4S) 0.001723013 - 0.865296368
31 C2 Ryd(3S) 0.000318451 - 0.783923963
32 C2 Ryd(5S) 0.000001959 - 22.892404731
33 C2 Val(2p) 1.053241204 - -0.272164099
34 C2 Ryd(4p) 0.003087194 - 0.530130524
35 C2 Ryd(3p) 0.000623119 - 0.447894778
36 C2 Ryd(5p) 0.000151635 - 2.991218626
37 C2 Val(2p) 1.142210141 - -0.279994637
38 C2 Ryd(4p) 0.002087539 - 0.393004643
39 C2 Ryd(3p) 0.000340065 - 0.298247072
40 C2 Ryd(5p) 0.000097006 - 3.000671399
41 C2 Val(2p) 1.218642636 - -0.275872829
42 C2 Ryd(4p) 0.004046239 - 0.523292389
43 C2 Ryd(3p) 0.000259659 - 0.240739958
44 C2 Ryd(5p) 0.000040443 - 3.116480416
45 C2 Ryd(3d) 0.001730646 - 1.452534428
46 C2 Ryd(4d) 0.000130937 - 3.319106189
47 C2 Ryd(3d) 0.000612674 - 1.183180208
48 C2 Ryd(4d) 0.000204410 - 2.995598379
49 C2 Ryd(3d) 0.001751234 - 1.320778710
50 C2 Ryd(4d) 0.000128422 - 3.288023039
51 C2 Ryd(3d) 0.000484411 - 1.304438980
52 C2 Ryd(4d) 0.000417134 - 3.250849712
53 C2 Ryd(3d) 0.001846777 - 1.318147592
54 C2 Ryd(4d) 0.000062502 - 3.173092727
55 C3 Cor(1S) 1.999035266 - -10.320903184
56 C3 Val(2S) 0.976480880 - -0.446199024
57 C3 Ryd(4S) 0.000817277 - 0.988709094
58 C3 Ryd(3S) 0.000295405 - 0.841634126
59 C3 Ryd(5S) 0.000005256 - 22.945942841
60 C3 Val(2p) 1.046573319 - -0.289067967
61 C3 Ryd(4p) 0.004682546 - 0.574385424
62 C3 Ryd(3p) 0.000530881 - 0.527537192
63 C3 Ryd(5p) 0.000061050 - 2.895737290
64 C3 Val(2p) 0.769197629 - -0.292482277
65 C3 Ryd(4p) 0.005610172 - 0.531988477
66 C3 Ryd(3p) 0.000791799 - 0.424609599
67 C3 Ryd(5p) 0.000055390 - 2.895721709
68 C3 Val(2p) 0.798093812 - -0.296343406
69 C3 Ryd(4p) 0.003550823 - 0.490013969
70 C3 Ryd(3p) 0.000973308 - 0.429130583
71 C3 Ryd(5p) 0.000071528 - 2.873892471
72 C3 Ryd(3d) 0.000889404 - 2.312026873
73 C3 Ryd(4d) 0.000130175 - 2.526753404
74 C3 Ryd(4d) 0.000356852 - 2.226735595
75 C3 Ryd(3d) 0.000516108 - 2.174325288
76 C3 Ryd(3d) 0.000985532 - 2.307292952
77 C3 Ryd(4d) 0.000441357 - 2.469540389
78 C3 Ryd(3d) 0.000579819 - 2.220647523
79 C3 Ryd(4d) 0.000481930 - 2.419311754
80 C3 Ryd(3d) 0.000624851 - 2.314977316
81 C3 Ryd(4d) 0.000143639 - 2.324737206
82 C4 Cor(1S) 1.999048429 - -10.199256931
83 C4 Val(2S) 1.021523672 - -0.407984250
84 C4 Ryd(4S) 0.001638981 - 0.878615118
85 C4 Ryd(3S) 0.000328770 - 0.808913979
86 C4 Ryd(5S) 0.000002071 - 22.892488522
87 C4 Val(2p) 1.056530764 - -0.267862573
88 C4 Ryd(4p) 0.003221175 - 0.531419257
89 C4 Ryd(3p) 0.000631394 - 0.397913050
90 C4 Ryd(5p) 0.000156970 - 3.065836176
91 C4 Val(2p) 1.147455948 - -0.274295295
92 C4 Ryd(4p) 0.002709221 - 0.406225128
93 C4 Ryd(3p) 0.000321538 - 0.260784458
94 C4 Ryd(5p) 0.000106179 - 3.073527384
95 C4 Val(2p) 1.206998363 - -0.271207093
96 C4 Ryd(4p) 0.004231635 - 0.500079232
97 C4 Ryd(3p) 0.000279447 - 0.197620290
98 C4 Ryd(5p) 0.000047944 - 3.161635971
99 C4 Ryd(3d) 0.001661872 - 1.434312140
100 C4 Ryd(4d) 0.000120836 - 3.317237704
101 C4 Ryd(3d) 0.000799370 - 1.191282298
102 C4 Ryd(4d) 0.000199495 - 3.018805341
103 C4 Ryd(3d) 0.001596654 - 1.296756166
104 C4 Ryd(4d) 0.000152436 - 3.260655211
105 C4 Ryd(3d) 0.000756664 - 1.318568318
106 C4 Ryd(4d) 0.000400015 - 3.285413023
107 C4 Ryd(3d) 0.001751619 - 1.323607852
108 C4 Ryd(4d) 0.000081322 - 3.216915125
109 C5 Cor(1S) 1.999358236 - -10.167526085
110 C5 Val(2S) 1.086403631 - -0.395458507
111 C5 Ryd(4S) 0.000755267 - 0.704324007
112 C5 Ryd(3S) 0.000194399 - 0.603626063
113 C5 Ryd(5S) 0.000000572 - 23.125745553
114 C5 Val(2p) 1.084923283 - -0.232554238
115 C5 Ryd(4p) 0.002498159 - 0.456060859
116 C5 Ryd(3p) 0.000338913 - 0.150718908
117 C5 Ryd(5p) 0.000089835 - 3.025344491
118 C5 Val(2p) 1.182864924 - -0.236224851
119 C5 Ryd(4p) 0.002043613 - 0.440484981
120 C5 Ryd(3p) 0.000129056 - 0.157125836
121 C5 Ryd(5p) 0.000052665 - 3.078191801
122 C5 Val(2p) 1.217697984 - -0.238733628
123 C5 Ryd(4p) 0.001220215 - 0.426645210
124 C5 Ryd(3p) 0.000100727 - 0.153423183
125 C5 Ryd(5p) 0.000019870 - 3.037909070
126 C5 Ryd(3d) 0.001055846 - 1.686854351
127 C5 Ryd(4d) 0.000088081 - 2.951719360
128 C5 Ryd(3d) 0.000278188 - 1.485689153
129 C5 Ryd(4d) 0.000135716 - 2.657402491
130 C5 Ryd(3d) 0.001263566 - 1.584163797
131 C5 Ryd(4d) 0.000037442 - 2.812706078
132 C5 Ryd(3d) 0.000626530 - 1.590368550
133 C5 Ryd(4d) 0.000094252 - 2.806364610
134 C5 Ryd(3d) 0.001562070 - 1.661842899
135 C5 Ryd(4d) 0.000032690 - 2.936516407
136 H6 Val(1S) 0.765280024 - -0.086906009
137 H6 Ryd(2S) 0.000398066 - 0.686809014
138 H6 Ryd(3S) 0.000083124 - 1.848738299
139 H6 Ryd(2p) 0.000205010 - 2.390916027
140 H6 Ryd(2p) 0.000127509 - 2.162495225
141 H6 Ryd(2p) 0.000113498 - 1.936518941
142 H7 Val(1S) 0.785214208 - -0.098743503
143 H7 Ryd(2S) 0.000517190 - 0.664583446
144 H7 Ryd(3S) 0.000084217 - 1.900599861
145 H7 Ryd(2p) 0.000143842 - 1.972142105
146 H7 Ryd(2p) 0.000113936 - 1.887735447
147 H7 Ryd(2p) 0.000237653 - 2.608251823
148 H8 Val(1S) 0.790248533 - -0.103722471
149 H8 Ryd(2S) 0.000619336 - 0.728111226
150 H8 Ryd(3S) 0.000088458 - 1.828290087
151 H8 Ryd(2p) 0.000136166 - 1.943950863
152 H8 Ryd(2p) 0.000220325 - 2.458430386
153 H8 Ryd(2p) 0.000141933 - 2.059161533
154 H9 Val(1S) 0.780880740 - -0.132436958
155 H9 Ryd(2S) 0.001246441 - 0.742633336
156 H9 Ryd(3S) 0.000117310 - 1.876031899
157 H9 Ryd(2p) 0.000114214 - 2.097679601
158 H9 Ryd(2p) 0.000152343 - 2.084834018
159 H9 Ryd(2p) 0.000222753 - 2.616510944
160 H10 Val(1S) 0.743316273 - -0.121247785
161 H10 Ryd(2S) 0.000816350 - 0.810857147
162 H10 Ryd(3S) 0.000096677 - 1.803428410
163 H10 Ryd(2p) 0.000158066 - 2.055680327
164 H10 Ryd(2p) 0.000230132 - 2.508128933
165 H10 Ryd(2p) 0.000145608 - 2.166053491
166 C11 Cor(1S) 1.999106101 - -10.188204946
167 C11 Val(2S) 1.080175653 - -0.427958301
168 C11 Ryd(4S) 0.000880305 - 0.961365708
169 C11 Ryd(3S) 0.000102568 - 0.423588437
170 C11 Ryd(5S) 0.000000959 - 23.101291823
171 C11 Val(2p) 1.239307930 - -0.275442185
172 C11 Ryd(4p) 0.004366861 - 0.458071414
173 C11 Ryd(3p) 0.000224211 - 0.188825149
174 C11 Ryd(5p) 0.000012478 - 3.152721312
175 C11 Val(2p) 1.200807236 - -0.281737411
176 C11 Ryd(4p) 0.002518697 - 0.424304968
177 C11 Ryd(3p) 0.000277049 - 0.137331957
178 C11 Ryd(5p) 0.000030371 - 3.095898650
179 C11 Val(2p) 1.111842489 - -0.282418455
180 C11 Ryd(4p) 0.002339701 - 0.406473843
181 C11 Ryd(3p) 0.000295279 - 0.124631874
182 C11 Ryd(5p) 0.000070336 - 3.037143000
183 C11 Ryd(3d) 0.001773535 - 1.290360371
184 C11 Ryd(4d) 0.000142032 - 3.276041819
185 C11 Ryd(3d) 0.000364107 - 1.083884120
186 C11 Ryd(4d) 0.000233672 - 3.058945834
187 C11 Ryd(3d) 0.002663084 - 1.380551249
188 C11 Ryd(4d) 0.000053606 - 3.293358621
189 C11 Ryd(3d) 0.001610249 - 1.105499317
190 C11 Ryd(4d) 0.000037570 - 3.059817822
191 C11 Ryd(3d) 0.001693917 - 1.274224278
192 C11 Ryd(4d) 0.000140112 - 3.220968254
193 H12 Val(1S) 0.753899904 - -0.112534187
194 H12 Ryd(2S) 0.000607698 - 0.833793486
195 H12 Ryd(3S) 0.000074814 - 1.721046809
196 H12 Ryd(2p) 0.000178299 - 2.388874879
197 H12 Ryd(2p) 0.000155349 - 2.180385818
198 H12 Ryd(2p) 0.000092377 - 1.995532897
199 H13 Val(1S) 0.736328604 - -0.124273019
200 H13 Ryd(2S) 0.000451812 - 0.992330588
201 H13 Ryd(3S) 0.000053121 - 1.547968990
202 H13 Ryd(2p) 0.000129826 - 1.810063601
203 H13 Ryd(2p) 0.000139169 - 2.211417278
204 H13 Ryd(2p) 0.000209288 - 2.403156106
205 H14 Val(1S) 0.769161149 - -0.126718938
206 H14 Ryd(2S) 0.000727664 - 0.723183481
207 H14 Ryd(3S) 0.000086957 - 1.831717597
208 H14 Ryd(2p) 0.000180796 - 2.409568742
209 H14 Ryd(2p) 0.000153000 - 2.127515938
210 H14 Ryd(2p) 0.000105998 - 1.989902102
211 O15 Cor(1S) 1.999777091 - -19.207673312
212 O15 Val(2S) 1.674160794 - -1.204849988
213 O15 Ryd(3S) 0.001603552 - 1.157110966
214 O15 Ryd(4S) 0.000534265 - 1.329093450
215 O15 Ryd(5S) 0.000000315 - 49.254808593
216 O15 Val(2p) 1.760333410 - -0.584143385
217 O15 Ryd(3p) 0.002826838 - 0.532983904
218 O15 Ryd(4p) 0.000313765 - 0.797862640
219 O15 Ryd(5p) 0.000020290 - 4.962643944
220 O15 Val(2p) 1.691629353 - -0.579183429
221 O15 Ryd(3p) 0.002688212 - 0.473231939
222 O15 Ryd(4p) 0.000473191 - 0.738287837
223 O15 Ryd(5p) 0.000011304 - 4.913769463
224 O15 Val(2p) 1.568568675 - -0.577261375
225 O15 Ryd(3p) 0.002574641 - 0.502699673
226 O15 Ryd(4p) 0.000207390 - 0.749231914
227 O15 Ryd(5p) 0.000020109 - 5.058003015
228 O15 Ryd(3d) 0.001292918 - 2.037358924
229 O15 Ryd(4d) 0.000036398 - 6.652066848
230 O15 Ryd(3d) 0.000849019 - 1.872925869
231 O15 Ryd(4d) 0.000017022 - 6.628738403
232 O15 Ryd(3d) 0.000493531 - 2.071041753
233 O15 Ryd(4d) 0.000011260 - 6.800317458
234 O15 Ryd(3d) 0.000927989 - 1.922429334
235 O15 Ryd(4d) 0.000010602 - 6.662310484
236 O15 Ryd(3d) 0.001175907 - 2.220165759
237 O15 Ryd(4d) 0.000046015 - 6.770506827
238 H16 Val(1S) 0.464160726 - -0.108030584
239 H16 Ryd(3S) 0.000871584 - 1.265669083
240 H16 Ryd(2S) 0.000308580 - 1.098586051
241 H16 Ryd(2p) 0.001029561 - 2.123272285
242 H16 Ryd(2p) 0.000716844 - 1.987737418
243 H16 Ryd(2p) 0.000370360 - 1.676568468
244 H17 Val(1S) 0.466081938 - -0.109828297
245 H17 Ryd(3S) 0.000540582 - 1.885985636
246 H17 Ryd(2S) 0.000253667 - 0.459033980
247 H17 Ryd(2p) 0.000768220 - 1.612507864
248 H17 Ryd(2p) 0.000567190 - 1.697121900
249 H17 Ryd(2p) 0.000731166 - 2.440645003
250 H18 Val(1S) 0.776771423 - -0.130737561
251 H18 Ryd(2S) 0.001227368 - 0.760057393
252 H18 Ryd(3S) 0.000106168 - 1.847999826
253 H18 Ryd(2p) 0.000116774 - 2.100750600
254 H18 Ryd(2p) 0.000170371 - 2.132391329
255 H18 Ryd(2p) 0.000214990 - 2.562689059
256 H19 Val(1S) 0.742673593 - -0.125412234
257 H19 Ryd(2S) 0.000942459 - 0.841407034
258 H19 Ryd(3S) 0.000094262 - 1.769546431
259 H19 Ryd(2p) 0.000159340 - 2.045657088
260 H19 Ryd(2p) 0.000221603 - 2.438418806
261 H19 Ryd(2p) 0.000163456 - 2.233351379
262 H20 Val(1S) 0.756258173 - -0.094467090
263 H20 Ryd(2S) 0.000376643 - 0.743936671
264 H20 Ryd(3S) 0.000075702 - 1.762580806
265 H20 Ryd(2p) 0.000199574 - 2.380864699
266 H20 Ryd(2p) 0.000135109 - 2.209891409
267 H20 Ryd(2p) 0.000127010 - 1.861060070
268 H21 Val(1S) 0.814185953 - -0.139970007
269 H21 Ryd(2S) 0.000927695 - 0.656742890
270 H21 Ryd(3S) 0.000091412 - 1.859770120
271 H21 Ryd(2p) 0.000168650 - 1.923812842
272 H21 Ryd(2p) 0.000192725 - 2.302394570
273 H21 Ryd(2p) 0.000185485 - 2.150628067
274 H22 Val(1S) 0.782278374 - -0.109037483
275 H22 Ryd(2S) 0.000548745 - 0.670310530
276 H22 Ryd(3S) 0.000078855 - 1.869391957
277 H22 Ryd(2p) 0.000146795 - 1.955903225
278 H22 Ryd(2p) 0.000121823 - 1.934842896
279 H22 Ryd(2p) 0.000229217 - 2.534871078

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.97%)p2.45(70.94%)d0.00(0.09%) 0.953154196 - -0.264351750
2 BD(1)C2(C1) 2s(28.86%)p2.46(71.06%)d0.00(0.08%) 1.040147374 - -0.302089632
3 BD(1)C1(H20) 1s(23.61%)p3.23(76.30%)d0.00(0.10%) 1.232234909 - -0.292915940
4 BD(1)H20(C1) 20s(99.98%)p0.00(0.02%) 0.756449497 - -0.093257545
5 BD(1)C1(H21) 1s(23.27%)p3.29(76.62%)d0.00(0.11%) 1.181080449 - -0.296394489
6 BD(1)H21(C1) 21s(99.97%)p0.00(0.03%) 0.814434842 - -0.138227556
7 BD(1)C1(H22) 1s(24.14%)p3.14(75.76%)d0.00(0.10%) 1.212635918 - -0.295949809
8 BD(1)H22(C1) 22s(99.97%)p0.00(0.03%) 0.782498196 - -0.107474588
9 BD(1)C2(C3) 2s(29.01%)p2.44(70.80%)d0.01(0.19%) 0.986104036 - -0.299842978
10 BD(1)C3(C2) 3s(31.02%)p2.22(68.92%)d0.00(0.06%) 1.021404247 - -0.325759624
11 BD(1)C2(H18) 2s(21.73%)p3.60(78.15%)d0.01(0.12%) 1.210598544 - -0.311355711
12 BD(1)H18(C2) 18s(99.98%)p0.00(0.02%) 0.776970503 - -0.128786912
13 BD(1)C2(H19) 2s(20.42%)p3.89(79.45%)d0.01(0.14%) 1.209117220 - -0.312299232
14 BD(1)H19(C2) 19s(99.98%)p0.00(0.02%) 0.742868914 - -0.123619639
15 BD(1)C3(C4) 3s(31.15%)p2.21(68.79%)d0.00(0.06%) 1.025359660 - -0.324683357
16 BD(1)C4(C3) 4s(28.93%)p2.45(70.88%)d0.01(0.20%) 0.979045099 - -0.294507498
17 BD(1)C3(C11) 3s(30.56%)p2.27(69.39%)d0.00(0.05%) 1.023659485 - -0.334883706
18 BD(1)C11(C3) 11s(30.46%)p2.27(69.28%)d0.01(0.26%) 0.978764055 - -0.297583831
19 BD(1)C3(O15) 3s(7.26%)p12.76(92.59%)d0.02(0.15%) 0.521444382 - -0.323317955
20 BD(1)O15(C3) 15s(29.68%)p2.37(70.29%)d0.00(0.03%) 1.647250165 - -0.750312871
21 BD(1)C4(C5) 4s(29.33%)p2.41(70.60%)d0.00(0.07%) 1.050616791 - -0.296626463
22 BD(1)C5(C4) 5s(28.67%)p2.48(71.23%)d0.00(0.09%) 0.942833200 - -0.248448292
23 BD(1)C4(H9) 4s(21.41%)p3.66(78.46%)d0.01(0.13%) 1.204016881 - -0.307346369
24 BD(1)H9(C4) 9s(99.98%)p0.00(0.02%) 0.781077472 - -0.130516902
25 BD(1)C4(H10) 4s(20.35%)p3.91(79.51%)d0.01(0.14%) 1.208359309 - -0.307437549
26 BD(1)H10(C4) 10s(99.98%)p0.00(0.02%) 0.743510991 - -0.119690778
27 BD(1)C5(H6) 5s(23.56%)p3.24(76.34%)d0.00(0.10%) 1.223050849 - -0.277667627
28 BD(1)H6(C5) 6s(99.97%)p0.00(0.03%) 0.765481273 - -0.085710242
29 BD(1)C5(H7) 5s(23.94%)p3.17(75.96%)d0.00(0.10%) 1.208803290 - -0.281011803
30 BD(1)H7(C5) 7s(99.97%)p0.00(0.03%) 0.785434224 - -0.097248605
31 BD(1)C5(H8) 5s(23.82%)p3.19(76.07%)d0.00(0.11%) 1.204411231 - -0.281604749
32 BD(1)H8(C5) 8s(99.97%)p0.00(0.03%) 0.790461708 - -0.102099585
33 BD(1)C11(H12) 11s(23.91%)p3.18(75.97%)d0.00(0.12%) 1.231608804 - -0.316824180
34 BD(1)H12(C11) 12s(99.98%)p0.00(0.02%) 0.754067473 - -0.111091550
35 BD(1)C11(H13) 11s(21.99%)p3.54(77.87%)d0.01(0.15%) 1.214764739 - -0.318367356
36 BD(1)H13(C11) 13s(99.98%)p0.00(0.02%) 0.736496116 - -0.123267531
37 BD(1)C11(H14) 11s(23.59%)p3.23(76.28%)d0.01(0.13%) 1.217548047 - -0.317045682
38 BD(1)H14(C11) 14s(99.98%)p0.00(0.02%) 0.769330559 - -0.125224918
39 BD(1)O15(H16) 15s(23.92%)p3.18(76.00%)d0.00(0.08%) 1.534161199 - -0.734493812
40 BD(1)H16(O15) 16s(99.85%)p0.00(0.15%) 0.464836591 - -0.100252609
41 BD(1)O15(H17) 15s(23.84%)p3.19(76.08%)d0.00(0.08%) 1.530977895 - -0.733667939
42 BD(1)H17(O15) 17s(99.86%)p0.00(0.14%) 0.466746071 - -0.103003469
43 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999350923 - -10.183262672
44 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999038947 - -10.203819347
45 CR(1)C3 s(100.00%) 1.999039475 - -10.320699739
46 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999044826 - -10.199438078
47 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999355392 - -10.167391024
48 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999103905 - -10.188485786
49 CR(1)O15 s(100.00%) 1.999776735 - -19.207848070
50 LP(1)O15 s(22.54%)p3.43(77.39%)d0.00(0.07%) 1.990886172 - -0.723704585
51 RY*(1)C1 s(8.04%)p11.08(89.11%)d0.35(2.85%) 0.003383715 - 0.604998516
52 RY*(2)C1 s(0.09%)p99.99(83.71%)d99.99(16.19%) 0.001009487 - 0.858192981
53 RY*(3)C1 s(25.10%)p2.50(62.63%)d0.49(12.27%) 0.000509009 - 1.445258158
54 RY*(4)C1 s(18.69%)p2.20(41.07%)d2.15(40.24%) 0.000280554 - 1.190790046
55 RY*(5)C1 s(27.51%)p1.74(47.80%)d0.90(24.70%) 0.000181424 - 0.506076501
56 RY*(6)C1 s(1.64%)p15.08(24.77%)d44.80(73.59%) 0.000106236 - 0.863902484
57 RY*(7)C1 s(4.45%)p8.28(36.87%)d13.18(58.68%) 0.000073435 - 1.000323167
58 RY*(8)C1 s(3.99%)p12.31(49.08%)d11.77(46.93%) 0.000047150 - 0.600939882
59 RY*(9)C1 s(13.91%)p6.04(83.99%)d0.15(2.10%) 0.000005164 - 2.432121786
60 RY*(10)C1 s(9.16%)p5.88(53.81%)d4.04(37.03%) 0.000008035 - 0.736115874
61 RY*(11)C1 s(5.34%)p16.16(86.24%)d1.58(8.43%) 0.000004216 - 2.466050418
62 RY*(12)C1 s(0.26%)p99.99(99.03%)d2.68(0.71%) 0.000001299 - 2.936876762
63 RY*(13)C1 s(0.52%)p9.27(4.78%)d99.99(94.70%) 0.000010299 - 2.707525839
64 RY*(14)C1 s(0.12%)p94.65(10.93%)d99.99(88.96%) 0.000003442 - 3.018549441
65 RY*(15)C1 s(53.40%)p0.27(14.24%)d0.61(32.36%) 0.000006625 - 0.822171699
66 RY*(16)C1 s(0.33%)p25.25(8.43%)d99.99(91.24%) 0.000002962 - 2.918964993
67 RY*(17)C1 s(6.64%)p4.79(31.82%)d9.26(61.54%) 0.000009099 - 1.190406595
68 RY*(18)C1 s(0.85%)p20.22(17.13%)d96.77(82.02%) 0.000008750 - 2.814407942
69 RY*(19)C1 s(0.25%)p67.06(17.07%)d99.99(82.67%) 0.000007796 - 1.071862111
70 RY*(20)C1 s(99.80%)p0.00(0.12%)d0.00(0.08%) 0.000000137 - 23.054627905
71 RY*(21)C1 s(16.98%)p2.00(33.94%)d2.89(49.08%) 0.000008709 - 0.938215154
72 RY*(22)C1 s(2.94%)p1.30(3.82%)d31.70(93.24%) 0.000003821 - 3.026121632
73 RY*(1)C2 s(0.89%)p99.99(93.70%)d6.11(5.41%) 0.005555535 - 0.691687409
74 RY*(2)C2 s(7.32%)p10.71(78.32%)d1.96(14.37%) 0.001654448 - 0.808148286
75 RY*(3)C2 s(44.42%)p0.62(27.36%)d0.64(28.22%) 0.001060658 - 1.232474122
76 RY*(4)C2 s(2.25%)p37.64(84.88%)d5.71(12.87%) 0.000734979 - 0.841534829
77 RY*(5)C2 s(14.83%)p3.35(49.65%)d2.40(35.52%) 0.000539496 - 1.043733006
78 RY*(6)C2 s(25.94%)p1.54(39.98%)d1.31(34.08%) 0.000485598 - 0.902274072
79 RY*(7)C2 s(8.22%)p6.82(56.01%)d4.35(35.77%) 0.000235792 - 1.500535101
80 RY*(8)C2 s(36.78%)p1.12(41.25%)d0.60(21.97%) 0.000193364 - 1.165620037
81 RY*(9)C2 s(1.80%)p6.00(10.82%)d48.48(87.38%) 0.000137381 - 2.118919414
82 RY*(10)C2 s(4.41%)p7.42(32.69%)d14.28(62.91%) 0.000048793 - 1.580772879
83 RY*(11)C2 s(7.85%)p7.47(58.67%)d4.26(33.48%) 0.000055479 - 1.878480761
84 RY*(12)C2 s(0.13%)p99.99(21.22%)d99.99(78.65%) 0.000030485 - 2.069361570
85 RY*(13)C2 s(2.56%)p14.41(36.83%)d23.71(60.61%) 0.000032868 - 1.424789096
86 RY*(14)C2 s(10.41%)p1.41(14.72%)d7.19(74.87%) 0.000010292 - 2.577164565
87 RY*(15)C2 s(1.44%)p21.68(31.19%)d46.83(67.38%) 0.000010994 - 1.627672273
88 RY*(16)C2 s(97.89%)p0.01(1.19%)d0.01(0.92%) 0.000000193 - 22.561009352
89 RY*(17)C2 s(0.32%)p99.99(91.83%)d24.48(7.85%) 0.000000607 - 3.063885077
90 RY*(18)C2 s(1.91%)p7.83(14.93%)d43.60(83.16%) 0.000003275 - 2.743469705
91 RY*(19)C2 s(18.49%)p3.12(57.71%)d1.29(23.80%) 0.000000715 - 1.674907828
92 RY*(20)C2 s(9.22%)p1.44(13.23%)d8.41(77.55%) 0.000006022 - 2.522646025
93 RY*(21)C2 s(1.84%)p22.29(41.07%)d30.98(57.09%) 0.000003288 - 1.522900347
94 RY*(22)C2 s(1.08%)p3.04(3.29%)d88.34(95.62%) 0.000001448 - 3.121810995
95 RY*(1)C3 s(1.15%)p85.52(98.07%)d0.68(0.78%) 0.006825803 - 0.590911239
96 RY*(2)C3 s(0.54%)p99.99(94.74%)d8.68(4.71%) 0.004986140 - 0.636414869
97 RY*(3)C3 s(5.80%)p10.32(59.85%)d5.92(34.35%) 0.002589314 - 1.065353776
98 RY*(4)C3 s(4.88%)p17.22(84.13%)d2.25(10.99%) 0.002127536 - 0.563342841
99 RY*(5)C3 s(20.83%)p1.89(39.30%)d1.91(39.87%) 0.001254037 - 1.508657688
100 RY*(6)C3 s(3.01%)p19.02(57.28%)d13.19(39.71%) 0.000760780 - 1.387918193
101 RY*(7)C3 s(1.30%)p15.84(20.53%)d60.29(78.17%) 0.000670329 - 2.365710750
102 RY*(8)C3 s(14.18%)p1.63(23.07%)d4.43(62.75%) 0.000553735 - 2.414654846
103 RY*(9)C3 s(46.93%)p0.40(18.54%)d0.74(34.53%) 0.000408073 - 1.629031946
104 RY*(10)C3 s(33.30%)p0.62(20.63%)d1.38(46.07%) 0.000237590 - 1.699822954
105 RY*(11)C3 s(11.33%)p0.73(8.31%)d7.09(80.36%) 0.000187128 - 2.094986338
106 RY*(12)C3 s(26.73%)p1.08(29.00%)d1.66(44.27%) 0.000158043 - 1.972286877
107 RY*(13)C3 s(0.29%)p72.54(21.03%)d99.99(78.68%) 0.000118700 - 1.534518757
108 RY*(14)C3 s(1.38%)p18.22(25.18%)d53.14(73.44%) 0.000068879 - 1.519107758
109 RY*(15)C3 s(2.61%)p30.19(78.90%)d7.08(18.49%) 0.000040205 - 2.887736286
110 RY*(16)C3 s(15.14%)p0.51(7.67%)d5.10(77.19%) 0.000049207 - 1.521023467
111 RY*(17)C3 s(0.87%)p83.57(72.38%)d30.89(26.75%) 0.000014382 - 3.018317211
112 RY*(18)C3 s(0.23%)p99.99(94.72%)d22.32(5.05%) 0.000001111 - 2.873574176
113 RY*(19)C3 s(3.70%)p7.13(26.37%)d18.92(69.93%) 0.000008727 - 2.626107161
114 RY*(20)C3 s(4.83%)p1.03(4.99%)d18.66(90.17%) 0.000005616 - 1.350924985
115 RY*(21)C3 s(98.74%)p0.01(0.74%)d0.01(0.52%) 0.000000930 - 22.407215431
116 RY*(22)C3 s(2.26%)p6.58(14.86%)d36.67(82.88%) 0.000002494 - 2.032382051
117 RY*(1)C4 s(0.67%)p99.99(93.47%)d8.72(5.86%) 0.005263284 - 0.703000805
118 RY*(2)C4 s(0.52%)p99.99(92.99%)d12.57(6.50%) 0.002764428 - 0.627257005
119 RY*(3)C4 s(48.18%)p0.47(22.43%)d0.61(29.40%) 0.001046218 - 1.188562854
120 RY*(4)C4 s(7.08%)p11.46(81.18%)d1.66(11.74%) 0.000764497 - 1.000344060
121 RY*(5)C4 s(20.21%)p1.09(22.09%)d2.86(57.70%) 0.000563480 - 1.133295619
122 RY*(6)C4 s(19.38%)p2.77(53.63%)d1.39(26.98%) 0.000368403 - 1.000437095
123 RY*(7)C4 s(9.75%)p4.40(42.93%)d4.85(47.32%) 0.000239016 - 1.554725776
124 RY*(8)C4 s(26.43%)p1.92(50.82%)d0.86(22.76%) 0.000197787 - 1.453059943
125 RY*(9)C4 s(9.11%)p5.07(46.16%)d4.91(44.73%) 0.000171580 - 1.099111932
126 RY*(10)C4 s(2.50%)p13.35(33.32%)d25.71(64.18%) 0.000121051 - 1.463611638
127 RY*(11)C4 s(11.81%)p5.33(62.93%)d2.14(25.26%) 0.000055700 - 1.710686656
128 RY*(12)C4 s(3.31%)p12.58(41.71%)d16.59(54.98%) 0.000041290 - 1.433947950
129 RY*(13)C4 s(3.96%)p8.12(32.14%)d16.15(63.90%) 0.000030738 - 1.252067158
130 RY*(14)C4 s(4.28%)p1.75(7.49%)d20.61(88.23%) 0.000019537 - 2.870126457
131 RY*(15)C4 s(14.09%)p5.09(71.73%)d1.01(14.18%) 0.000001263 - 2.278457454
132 RY*(16)C4 s(0.59%)p99.99(79.81%)d33.02(19.59%) 0.000001433 - 2.814744180
133 RY*(17)C4 s(3.19%)p5.19(16.57%)d25.13(80.24%) 0.000004464 - 1.613149826
134 RY*(18)C4 s(2.15%)p2.14(4.60%)d43.37(93.25%) 0.000002860 - 3.079022820
135 RY*(19)C4 s(7.14%)p3.61(25.77%)d9.40(67.09%) 0.000006739 - 1.498837424
136 RY*(20)C4 s(7.04%)p2.17(15.25%)d11.04(77.70%) 0.000005059 - 3.064102041
137 RY*(21)C4 s(97.76%)p0.01(1.16%)d0.01(1.08%) 0.000000244 - 22.655507566
138 RY*(22)C4 s(0.83%)p2.88(2.38%)d99.99(96.80%) 0.000000805 - 3.329305301
139 RY*(1)C5 s(6.91%)p13.06(90.27%)d0.41(2.82%) 0.003053479 - 0.649978504
140 RY*(2)C5 s(0.05%)p99.99(85.61%)d99.99(14.34%) 0.001200831 - 0.800604392
141 RY*(3)C5 s(26.42%)p2.41(63.62%)d0.38(9.95%) 0.000470163 - 1.642181340
142 RY*(4)C5 s(35.21%)p1.31(46.26%)d0.53(18.53%) 0.000233267 - 0.982798837
143 RY*(5)C5 s(14.13%)p2.84(40.17%)d3.23(45.70%) 0.000174296 - 0.632946843
144 RY*(6)C5 s(1.46%)p16.15(23.58%)d51.34(74.96%) 0.000105274 - 1.070352819
145 RY*(7)C5 s(4.10%)p13.45(55.13%)d9.95(40.78%) 0.000053502 - 0.854594208
146 RY*(8)C5 s(4.15%)p10.44(43.30%)d12.68(52.56%) 0.000055326 - 0.914382037
147 RY*(9)C5 s(16.39%)p5.04(82.64%)d0.06(0.97%) 0.000005871 - 2.222393150
148 RY*(10)C5 s(16.70%)p3.80(63.40%)d1.19(19.91%) 0.000009640 - 0.811407958
149 RY*(11)C5 s(8.16%)p10.37(84.67%)d0.88(7.17%) 0.000002929 - 2.275402816
150 RY*(12)C5 s(0.95%)p99.66(94.37%)d4.94(4.68%) 0.000001724 - 2.967671471
151 RY*(13)C5 s(99.79%)p0.00(0.18%)d0.00(0.03%) 0.000000106 - 23.081552472
152 RY*(14)C5 s(0.51%)p3.94(1.99%)d99.99(97.50%) 0.000002905 - 3.144089217
153 RY*(15)C5 s(0.13%)p67.90(8.95%)d99.99(90.91%) 0.000007860 - 1.349164450
154 RY*(16)C5 s(0.91%)p12.75(11.58%)d96.41(87.51%) 0.000007437 - 2.391233135
155 RY*(17)C5 s(2.38%)p3.88(9.24%)d37.10(88.38%) 0.000004765 - 1.698814797
156 RY*(18)C5 s(37.28%)p0.24(8.99%)d1.44(53.73%) 0.000006278 - 1.761023911
157 RY*(19)C5 s(15.72%)p0.65(10.18%)d4.71(74.10%) 0.000004359 - 1.680522652
158 RY*(20)C5 s(5.22%)p4.97(25.96%)d13.18(68.82%) 0.000004403 - 2.347787562
159 RY*(21)C5 s(2.42%)p17.01(41.23%)d23.25(56.35%) 0.000004933 - 1.136989200
160 RY*(22)C5 s(1.01%)p8.96(9.08%)d88.74(89.91%) 0.000002421 - 3.102962071
161 RY*(1)H6 s(89.19%)p0.12(10.81%) 0.000441840 - 0.884983490
162 RY*(2)H6 s(50.71%)p0.97(49.29%) 0.000106354 - 1.884662848
163 RY*(3)H6 s(2.78%)p34.91(97.22%) 0.000103411 - 1.839994470
164 RY*(4)H6 s(49.26%)p1.03(50.74%) 0.000057477 - 2.001529390
165 RY*(5)H6 s(8.08%)p11.38(91.92%) 0.000016878 - 2.413111542
166 RY*(1)H7 s(94.29%)p0.06(5.71%) 0.000546116 - 0.794111292
167 RY*(2)H7 s(15.80%)p5.33(84.20%) 0.000125312 - 1.900980210
168 RY*(3)H7 s(22.67%)p3.41(77.33%) 0.000120086 - 1.839279920
169 RY*(4)H7 s(62.65%)p0.60(37.35%) 0.000059644 - 1.993373973
170 RY*(5)H7 s(4.62%)p20.62(95.38%) 0.000025662 - 2.504072390
171 RY*(1)H8 s(96.47%)p0.04(3.53%) 0.000640718 - 0.800968801
172 RY*(2)H8 s(30.48%)p2.28(69.52%) 0.000138002 - 1.881187047
173 RY*(3)H8 s(6.68%)p13.96(93.32%) 0.000118858 - 1.887045182
174 RY*(4)H8 s(61.74%)p0.62(38.26%) 0.000063068 - 1.940904224
175 RY*(5)H8 s(4.65%)p20.48(95.35%) 0.000032397 - 2.506215955
176 RY*(1)H9 s(98.09%)p0.02(1.91%) 0.001272586 - 0.790860962
177 RY*(2)H9 s(50.46%)p0.98(49.54%) 0.000158783 - 2.001034935
178 RY*(3)H9 s(11.74%)p7.52(88.26%) 0.000116059 - 2.091424126
179 RY*(4)H9 s(32.67%)p2.06(67.33%) 0.000066481 - 2.091729773
180 RY*(5)H9 s(7.07%)p13.15(92.93%) 0.000042420 - 2.440719946
181 RY*(1)H10 s(94.76%)p0.06(5.24%) 0.000858764 - 0.894199712
182 RY*(2)H10 s(34.05%)p1.94(65.95%) 0.000168655 - 1.939266105
183 RY*(3)H10 s(10.18%)p8.83(89.82%) 0.000141522 - 2.035801614
184 RY*(4)H10 s(17.49%)p4.72(82.51%) 0.000037174 - 2.588409784
185 RY*(5)H10 s(43.54%)p1.30(56.46%) 0.000046001 - 1.884914087
186 RY*(1)C11 s(0.00%)p1.00(95.53%)d0.05(4.47%) 0.004212877 - 0.609531893
187 RY*(2)C11 s(1.65%)p58.02(95.63%)d1.65(2.73%) 0.002320064 - 0.501281853
188 RY*(3)C11 s(47.35%)p0.90(42.62%)d0.21(10.02%) 0.001173445 - 1.085002221
189 RY*(4)C11 s(0.01%)p99.99(19.60%)d99.99(80.39%) 0.000431135 - 0.845109077
190 RY*(5)C11 s(0.66%)p74.93(49.61%)d75.11(49.73%) 0.000304873 - 0.536770610
191 RY*(6)C11 s(28.91%)p1.58(45.66%)d0.88(25.43%) 0.000229230 - 0.675518592
192 RY*(7)C11 s(10.08%)p5.17(52.09%)d3.75(37.83%) 0.000195881 - 0.976194679
193 RY*(8)C11 s(14.68%)p4.56(66.90%)d1.25(18.42%) 0.000142996 - 0.677592186
194 RY*(9)C11 s(16.55%)p1.53(25.38%)d3.51(58.07%) 0.000107664 - 0.866471645
195 RY*(10)C11 s(12.97%)p3.52(45.66%)d3.19(41.37%) 0.000066090 - 1.704496637
196 RY*(11)C11 s(0.59%)p64.98(38.27%)d99.99(61.14%) 0.000024492 - 0.709124021
197 RY*(12)C11 s(37.30%)p0.37(13.90%)d1.31(48.81%) 0.000030195 - 1.450243786
198 RY*(13)C11 s(1.87%)p40.45(75.62%)d12.04(22.51%) 0.000003487 - 2.607802181
199 RY*(14)C11 s(0.18%)p12.01(2.16%)d99.99(97.66%) 0.000002132 - 3.478208287
200 RY*(15)C11 s(99.45%)p0.00(0.18%)d0.00(0.37%) 0.000000353 - 22.967300829
201 RY*(16)C11 s(0.21%)p10.31(2.15%)d99.99(97.64%) 0.000004445 - 3.133269652
202 RY*(17)C11 s(0.31%)p99.99(97.14%)d8.37(2.55%) 0.000004606 - 3.166407029
203 RY*(18)C11 s(3.96%)p1.15(4.54%)d23.11(91.50%) 0.000001777 - 2.993246962
204 RY*(19)C11 s(3.17%)p17.51(55.49%)d13.04(41.34%) 0.000009319 - 0.714153019
205 RY*(20)C11 s(0.06%)p61.67(3.84%)d99.99(96.10%) 0.000003083 - 3.184975857
206 RY*(21)C11 s(8.52%)p7.76(66.05%)d2.99(25.44%) 0.000008270 - 1.825205685
207 RY*(22)C11 s(11.57%)p0.22(2.59%)d7.42(85.84%) 0.000004142 - 2.829938654
208 RY*(1)H12 s(96.55%)p0.04(3.45%) 0.000628061 - 0.919592041
209 RY*(2)H12 s(23.91%)p3.18(76.09%) 0.000110786 - 1.847039485
210 RY*(3)H12 s(23.12%)p3.33(76.88%) 0.000104151 - 1.924403663
211 RY*(4)H12 s(21.29%)p3.70(78.71%) 0.000066304 - 2.534290898
212 RY*(5)H12 s(35.15%)p1.84(64.85%) 0.000031666 - 1.892865165
213 RY*(1)H13 s(91.15%)p0.10(8.85%) 0.000491397 - 1.117727333
214 RY*(2)H13 s(0.02%)p99.99(99.98%) 0.000129598 - 1.807617239
215 RY*(3)H13 s(14.77%)p5.77(85.23%) 0.000118266 - 1.946700487
216 RY*(4)H13 s(59.23%)p0.69(40.77%) 0.000053024 - 2.259261935
217 RY*(5)H13 s(34.85%)p1.87(65.15%) 0.000023420 - 1.832624081
218 RY*(1)H14 s(97.48%)p0.03(2.52%) 0.000745884 - 0.802180315
219 RY*(2)H14 s(34.57%)p1.89(65.43%) 0.000111251 - 1.977771325
220 RY*(3)H14 s(16.31%)p5.13(83.69%) 0.000119559 - 1.855390955
221 RY*(4)H14 s(26.96%)p2.71(73.04%) 0.000072168 - 2.390304281
222 RY*(5)H14 s(24.70%)p3.05(75.30%) 0.000036143 - 2.054746964
223 RY*(1)O15 s(14.37%)p5.57(80.07%)d0.39(5.56%) 0.002927032 - 0.621791367
224 RY*(2)O15 s(10.87%)p7.86(85.41%)d0.34(3.72%) 0.002122179 - 0.633909645
225 RY*(3)O15 s(1.12%)p80.89(90.91%)d7.09(7.97%) 0.001462738 - 0.603394287
226 RY*(4)O15 s(70.72%)p0.39(27.59%)d0.02(1.69%) 0.000542332 - 0.566400099
227 RY*(5)O15 s(2.60%)p29.19(75.86%)d8.29(21.54%) 0.000190975 - 1.007780029
228 RY*(6)O15 s(3.86%)p11.43(44.10%)d13.48(52.04%) 0.000135816 - 1.468793969
229 RY*(7)O15 s(66.89%)p0.12(8.10%)d0.37(25.01%) 0.000048585 - 1.685389991
230 RY*(8)O15 s(0.77%)p40.69(31.30%)d88.30(67.93%) 0.000045954 - 1.659871584
231 RY*(9)O15 s(3.90%)p11.81(46.01%)d12.85(50.09%) 0.000039570 - 1.707280263
232 RY*(10)O15 s(0.88%)p17.29(15.28%)d94.81(83.83%) 0.000015119 - 1.995371646
233 RY*(11)O15 s(0.08%)p99.99(78.98%)d99.99(20.94%) 0.000006766 - 0.988675624
234 RY*(12)O15 s(0.85%)p99.99(94.93%)d4.99(4.22%) 0.000002828 - 5.017318577
235 RY*(13)O15 s(1.02%)p95.21(97.49%)d1.46(1.49%) 0.000002945 - 4.943235460
236 RY*(14)O15 s(0.21%)p5.15(1.10%)d99.99(98.69%) 0.000000521 - 6.635334734
237 RY*(15)O15 s(0.80%)p99.99(97.57%)d2.03(1.63%) 0.000001876 - 4.910641325
238 RY*(16)O15 s(0.06%)p7.16(0.46%)d99.99(99.48%) 0.000000490 - 6.599500531
239 RY*(17)O15 s(11.64%)p0.66(7.66%)d6.93(80.70%) 0.000000869 - 1.854737257
240 RY*(18)O15 s(0.96%)p0.68(0.65%)d99.99(98.39%) 0.000000312 - 6.729618404
241 RY*(19)O15 s(7.90%)p1.90(15.01%)d9.75(77.08%) 0.000003913 - 1.938928451
242 RY*(20)O15 s(0.27%)p2.29(0.63%)d99.99(99.10%) 0.000000245 - 6.644305017
243 RY*(21)O15 s(99.96%)p0.00(0.01%)d0.00(0.03%) 0.000000011 - 49.315736923
244 RY*(22)O15 s(0.28%)p4.01(1.12%)d99.99(98.60%) 0.000000613 - 6.576489600
245 RY*(1)H16 s(13.88%)p6.20(86.12%) 0.001023895 - 1.604196085
246 RY*(2)H16 s(82.86%)p0.21(17.14%) 0.000876660 - 1.241110128
247 RY*(3)H16 s(30.27%)p2.30(69.73%) 0.000443954 - 1.728072200
248 RY*(4)H16 s(68.98%)p0.45(31.02%) 0.000262523 - 1.258300069
249 RY*(5)H16 s(4.16%)p23.07(95.84%) 0.000014032 - 2.312376848
250 RY*(1)H17 s(3.41%)p28.32(96.59%) 0.000983127 - 1.607641376
251 RY*(2)H17 s(75.89%)p0.32(24.11%) 0.000556763 - 1.658575374
252 RY*(3)H17 s(44.59%)p1.24(55.41%) 0.000442950 - 1.686998700
253 RY*(4)H17 s(72.44%)p0.38(27.56%) 0.000195063 - 0.811931056
254 RY*(5)H17 s(3.81%)p25.27(96.19%) 0.000018788 - 2.323323049
255 RY*(1)H18 s(97.89%)p0.02(2.11%) 0.001255409 - 0.810011319
256 RY*(2)H18 s(45.58%)p1.19(54.42%) 0.000155316 - 1.946109185
257 RY*(3)H18 s(5.58%)p16.92(94.42%) 0.000117633 - 2.122038777
258 RY*(4)H18 s(38.03%)p1.63(61.97%) 0.000064435 - 2.229045691
259 RY*(5)H18 s(12.94%)p6.73(87.06%) 0.000043799 - 2.294732585
260 RY*(1)H19 s(96.49%)p0.04(3.51%) 0.000975599 - 0.893053047
261 RY*(2)H19 s(33.73%)p1.96(66.27%) 0.000174237 - 1.934406157
262 RY*(3)H19 s(7.74%)p11.92(92.26%) 0.000148271 - 2.014212185
263 RY*(4)H19 s(21.43%)p3.67(78.57%) 0.000044271 - 2.528023172
264 RY*(5)H19 s(40.63%)p1.46(59.37%) 0.000043420 - 1.956893583
265 RY*(1)H20 s(88.34%)p0.13(11.66%) 0.000420638 - 0.923733215
266 RY*(2)H20 s(3.08%)p31.50(96.92%) 0.000124088 - 1.830924184
267 RY*(3)H20 s(39.96%)p1.50(60.04%) 0.000096311 - 1.873950306
268 RY*(4)H20 s(58.72%)p0.70(41.28%) 0.000062316 - 1.991834257
269 RY*(5)H20 s(9.92%)p9.08(90.08%) 0.000019361 - 2.336682147
270 RY*(1)H21 s(98.82%)p0.01(1.18%) 0.000939488 - 0.699595517
271 RY*(2)H21 s(28.02%)p2.57(71.98%) 0.000130527 - 1.834487080
272 RY*(3)H21 s(1.10%)p90.08(98.90%) 0.000134310 - 1.900295785
273 RY*(4)H21 s(67.94%)p0.47(32.06%) 0.000076743 - 1.970898116
274 RY*(5)H21 s(4.15%)p23.08(95.85%) 0.000036009 - 2.486329542
275 RY*(1)H22 s(95.47%)p0.05(4.53%) 0.000572909 - 0.775211926
276 RY*(2)H22 s(10.61%)p8.43(89.39%) 0.000130120 - 1.900409029
277 RY*(3)H22 s(23.82%)p3.20(76.18%) 0.000109076 - 1.791409519
278 RY*(4)H22 s(66.37%)p0.51(33.63%) 0.000060760 - 1.985199613
279 RY*(5)H22 s(3.76%)p25.61(96.24%) 0.000032749 - 2.511526703

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.986332931 - -0.779015734
2 BD(1)C1-H20 3, 4 1.984287560 - -0.647407020
3 BD(1)C1-H21 5, 6 1.987472511 - -0.662788292
4 BD(1)C1-H22 7, 8 1.988195151 - -0.656581790
5 BD(1)C2-C3 9, 10 1.977494579 - -0.833755721
6 BD(1)C2-H18 11, 12 1.971988663 - -0.663653628
7 BD(1)C2-H19 13, 14 1.936971489 - -0.655247150
8 BD(1)C3-C4 15, 16 1.975425594 - -0.831927397
9 BD(1)C3-C11 17, 18 1.978348835 - -0.844278258
10 BD(1)C3-O15 19, 20 1.986227027 - -0.900289494
11 BD(1)C4-C5 21, 22 1.986710962 - -0.769004974
12 BD(1)C4-H9 23, 24 1.969031068 - -0.660239863
13 BD(1)C4-H10 25, 26 1.937770999 - -0.651367689
14 BD(1)C5-H6 27, 28 1.984510138 - -0.634932651
15 BD(1)C5-H7 29, 30 1.987700421 - -0.641922381
16 BD(1)C5-H8 31, 32 1.988151426 - -0.643147010
17 BD(1)C11-H12 33, 34 1.979657166 - -0.671224995
18 BD(1)C11-H13 35, 36 1.946629084 - -0.665464149
19 BD(1)C11-H14 37, 38 1.980196431 - -0.675633105
20 BD(1)O15-H16 39, 40 1.994522756 - -1.004222390
21 BD(1)O15-H17 41, 42 1.994402116 - -1.004100196
22 CR(1)C1 43 1.999350923 - -10.183262672
23 CR(1)C2 44 1.999038947 - -10.203819347
24 CR(1)C3 45 1.999039475 - -10.320699739
25 CR(1)C4 46 1.999044826 - -10.199438078
26 CR(1)C5 47 1.999355392 - -10.167391024
27 CR(1)C11 48 1.999103905 - -10.188485786
28 CR(1)O15 49 1.999776735 - -19.207848070
29 LP(1)O15 50 1.990886172 - -0.723704585
30 RY*(1)C1 51 0.003383715 - 0.604998516
31 RY*(2)C1 52 0.001009487 - 0.858192981
32 RY*(3)C1 53 0.000509009 - 1.445258158
33 RY*(4)C1 54 0.000280554 - 1.190790046
34 RY*(5)C1 55 0.000181424 - 0.506076501
35 RY*(6)C1 56 0.000106236 - 0.863902484
36 RY*(7)C1 57 0.000073435 - 1.000323167
37 RY*(8)C1 58 0.000047150 - 0.600939882
38 RY*(9)C1 59 0.000005164 - 2.432121786
39 RY*(10)C1 60 0.000008035 - 0.736115874
40 RY*(11)C1 61 0.000004216 - 2.466050418
41 RY*(12)C1 62 0.000001299 - 2.936876762
42 RY*(13)C1 63 0.000010299 - 2.707525839
43 RY*(14)C1 64 0.000003442 - 3.018549441
44 RY*(15)C1 65 0.000006625 - 0.822171699
45 RY*(16)C1 66 0.000002962 - 2.918964993
46 RY*(17)C1 67 0.000009099 - 1.190406595
47 RY*(18)C1 68 0.000008750 - 2.814407942
48 RY*(19)C1 69 0.000007796 - 1.071862111
49 RY*(20)C1 70 0.000000137 - 23.054627905
50 RY*(21)C1 71 0.000008709 - 0.938215154
51 RY*(22)C1 72 0.000003821 - 3.026121632
52 RY*(1)C2 73 0.005555535 - 0.691687409
53 RY*(2)C2 74 0.001654448 - 0.808148286
54 RY*(3)C2 75 0.001060658 - 1.232474122
55 RY*(4)C2 76 0.000734979 - 0.841534829
56 RY*(5)C2 77 0.000539496 - 1.043733006
57 RY*(6)C2 78 0.000485598 - 0.902274072
58 RY*(7)C2 79 0.000235792 - 1.500535101
59 RY*(8)C2 80 0.000193364 - 1.165620037
60 RY*(9)C2 81 0.000137381 - 2.118919414
61 RY*(10)C2 82 0.000048793 - 1.580772879
62 RY*(11)C2 83 0.000055479 - 1.878480761
63 RY*(12)C2 84 0.000030485 - 2.069361570
64 RY*(13)C2 85 0.000032868 - 1.424789096
65 RY*(14)C2 86 0.000010292 - 2.577164565
66 RY*(15)C2 87 0.000010994 - 1.627672273
67 RY*(16)C2 88 0.000000193 - 22.561009352
68 RY*(17)C2 89 0.000000607 - 3.063885077
69 RY*(18)C2 90 0.000003275 - 2.743469705
70 RY*(19)C2 91 0.000000715 - 1.674907828
71 RY*(20)C2 92 0.000006022 - 2.522646025
72 RY*(21)C2 93 0.000003288 - 1.522900347
73 RY*(22)C2 94 0.000001448 - 3.121810995
74 RY*(1)C3 95 0.006825803 - 0.590911239
75 RY*(2)C3 96 0.004986140 - 0.636414869
76 RY*(3)C3 97 0.002589314 - 1.065353776
77 RY*(4)C3 98 0.002127536 - 0.563342841
78 RY*(5)C3 99 0.001254037 - 1.508657688
79 RY*(6)C3 100 0.000760780 - 1.387918193
80 RY*(7)C3 101 0.000670329 - 2.365710750
81 RY*(8)C3 102 0.000553735 - 2.414654846
82 RY*(9)C3 103 0.000408073 - 1.629031946
83 RY*(10)C3 104 0.000237590 - 1.699822954
84 RY*(11)C3 105 0.000187128 - 2.094986338
85 RY*(12)C3 106 0.000158043 - 1.972286877
86 RY*(13)C3 107 0.000118700 - 1.534518757
87 RY*(14)C3 108 0.000068879 - 1.519107758
88 RY*(15)C3 109 0.000040205 - 2.887736286
89 RY*(16)C3 110 0.000049207 - 1.521023467
90 RY*(17)C3 111 0.000014382 - 3.018317211
91 RY*(18)C3 112 0.000001111 - 2.873574176
92 RY*(19)C3 113 0.000008727 - 2.626107161
93 RY*(20)C3 114 0.000005616 - 1.350924985
94 RY*(21)C3 115 0.000000930 - 22.407215431
95 RY*(22)C3 116 0.000002494 - 2.032382051
96 RY*(1)C4 117 0.005263284 - 0.703000805
97 RY*(2)C4 118 0.002764428 - 0.627257005
98 RY*(3)C4 119 0.001046218 - 1.188562854
99 RY*(4)C4 120 0.000764497 - 1.000344060
100 RY*(5)C4 121 0.000563480 - 1.133295619
101 RY*(6)C4 122 0.000368403 - 1.000437095
102 RY*(7)C4 123 0.000239016 - 1.554725776
103 RY*(8)C4 124 0.000197787 - 1.453059943
104 RY*(9)C4 125 0.000171580 - 1.099111932
105 RY*(10)C4 126 0.000121051 - 1.463611638
106 RY*(11)C4 127 0.000055700 - 1.710686656
107 RY*(12)C4 128 0.000041290 - 1.433947950
108 RY*(13)C4 129 0.000030738 - 1.252067158
109 RY*(14)C4 130 0.000019537 - 2.870126457
110 RY*(15)C4 131 0.000001263 - 2.278457454
111 RY*(16)C4 132 0.000001433 - 2.814744180
112 RY*(17)C4 133 0.000004464 - 1.613149826
113 RY*(18)C4 134 0.000002860 - 3.079022820
114 RY*(19)C4 135 0.000006739 - 1.498837424
115 RY*(20)C4 136 0.000005059 - 3.064102041
116 RY*(21)C4 137 0.000000244 - 22.655507566
117 RY*(22)C4 138 0.000000805 - 3.329305301
118 RY*(1)C5 139 0.003053479 - 0.649978504
119 RY*(2)C5 140 0.001200831 - 0.800604392
120 RY*(3)C5 141 0.000470163 - 1.642181340
121 RY*(4)C5 142 0.000233267 - 0.982798837
122 RY*(5)C5 143 0.000174296 - 0.632946843
123 RY*(6)C5 144 0.000105274 - 1.070352819
124 RY*(7)C5 145 0.000053502 - 0.854594208
125 RY*(8)C5 146 0.000055326 - 0.914382037
126 RY*(9)C5 147 0.000005871 - 2.222393150
127 RY*(10)C5 148 0.000009640 - 0.811407958
128 RY*(11)C5 149 0.000002929 - 2.275402816
129 RY*(12)C5 150 0.000001724 - 2.967671471
130 RY*(13)C5 151 0.000000106 - 23.081552472
131 RY*(14)C5 152 0.000002905 - 3.144089217
132 RY*(15)C5 153 0.000007860 - 1.349164450
133 RY*(16)C5 154 0.000007437 - 2.391233135
134 RY*(17)C5 155 0.000004765 - 1.698814797
135 RY*(18)C5 156 0.000006278 - 1.761023911
136 RY*(19)C5 157 0.000004359 - 1.680522652
137 RY*(20)C5 158 0.000004403 - 2.347787562
138 RY*(21)C5 159 0.000004933 - 1.136989200
139 RY*(22)C5 160 0.000002421 - 3.102962071
140 RY*(1)H6 161 0.000441840 - 0.884983490
141 RY*(2)H6 162 0.000106354 - 1.884662848
142 RY*(3)H6 163 0.000103411 - 1.839994470
143 RY*(4)H6 164 0.000057477 - 2.001529390
144 RY*(5)H6 165 0.000016878 - 2.413111542
145 RY*(1)H7 166 0.000546116 - 0.794111292
146 RY*(2)H7 167 0.000125312 - 1.900980210
147 RY*(3)H7 168 0.000120086 - 1.839279920
148 RY*(4)H7 169 0.000059644 - 1.993373973
149 RY*(5)H7 170 0.000025662 - 2.504072390
150 RY*(1)H8 171 0.000640718 - 0.800968801
151 RY*(2)H8 172 0.000138002 - 1.881187047
152 RY*(3)H8 173 0.000118858 - 1.887045182
153 RY*(4)H8 174 0.000063068 - 1.940904224
154 RY*(5)H8 175 0.000032397 - 2.506215955
155 RY*(1)H9 176 0.001272586 - 0.790860962
156 RY*(2)H9 177 0.000158783 - 2.001034935
157 RY*(3)H9 178 0.000116059 - 2.091424126
158 RY*(4)H9 179 0.000066481 - 2.091729773
159 RY*(5)H9 180 0.000042420 - 2.440719946
160 RY*(1)H10 181 0.000858764 - 0.894199712
161 RY*(2)H10 182 0.000168655 - 1.939266105
162 RY*(3)H10 183 0.000141522 - 2.035801614
163 RY*(4)H10 184 0.000037174 - 2.588409784
164 RY*(5)H10 185 0.000046001 - 1.884914087
165 RY*(1)C11 186 0.004212877 - 0.609531893
166 RY*(2)C11 187 0.002320064 - 0.501281853
167 RY*(3)C11 188 0.001173445 - 1.085002221
168 RY*(4)C11 189 0.000431135 - 0.845109077
169 RY*(5)C11 190 0.000304873 - 0.536770610
170 RY*(6)C11 191 0.000229230 - 0.675518592
171 RY*(7)C11 192 0.000195881 - 0.976194679
172 RY*(8)C11 193 0.000142996 - 0.677592186
173 RY*(9)C11 194 0.000107664 - 0.866471645
174 RY*(10)C11 195 0.000066090 - 1.704496637
175 RY*(11)C11 196 0.000024492 - 0.709124021
176 RY*(12)C11 197 0.000030195 - 1.450243786
177 RY*(13)C11 198 0.000003487 - 2.607802181
178 RY*(14)C11 199 0.000002132 - 3.478208287
179 RY*(15)C11 200 0.000000353 - 22.967300829
180 RY*(16)C11 201 0.000004445 - 3.133269652
181 RY*(17)C11 202 0.000004606 - 3.166407029
182 RY*(18)C11 203 0.000001777 - 2.993246962
183 RY*(19)C11 204 0.000009319 - 0.714153019
184 RY*(20)C11 205 0.000003083 - 3.184975857
185 RY*(21)C11 206 0.000008270 - 1.825205685
186 RY*(22)C11 207 0.000004142 - 2.829938654
187 RY*(1)H12 208 0.000628061 - 0.919592041
188 RY*(2)H12 209 0.000110786 - 1.847039485
189 RY*(3)H12 210 0.000104151 - 1.924403663
190 RY*(4)H12 211 0.000066304 - 2.534290898
191 RY*(5)H12 212 0.000031666 - 1.892865165
192 RY*(1)H13 213 0.000491397 - 1.117727333
193 RY*(2)H13 214 0.000129598 - 1.807617239
194 RY*(3)H13 215 0.000118266 - 1.946700487
195 RY*(4)H13 216 0.000053024 - 2.259261935
196 RY*(5)H13 217 0.000023420 - 1.832624081
197 RY*(1)H14 218 0.000745884 - 0.802180315
198 RY*(2)H14 219 0.000111251 - 1.977771325
199 RY*(3)H14 220 0.000119559 - 1.855390955
200 RY*(4)H14 221 0.000072168 - 2.390304281
201 RY*(5)H14 222 0.000036143 - 2.054746964
202 RY*(1)O15 223 0.002927032 - 0.621791367
203 RY*(2)O15 224 0.002122179 - 0.633909645
204 RY*(3)O15 225 0.001462738 - 0.603394287
205 RY*(4)O15 226 0.000542332 - 0.566400099
206 RY*(5)O15 227 0.000190975 - 1.007780029
207 RY*(6)O15 228 0.000135816 - 1.468793969
208 RY*(7)O15 229 0.000048585 - 1.685389991
209 RY*(8)O15 230 0.000045954 - 1.659871584
210 RY*(9)O15 231 0.000039570 - 1.707280263
211 RY*(10)O15 232 0.000015119 - 1.995371646
212 RY*(11)O15 233 0.000006766 - 0.988675624
213 RY*(12)O15 234 0.000002828 - 5.017318577
214 RY*(13)O15 235 0.000002945 - 4.943235460
215 RY*(14)O15 236 0.000000521 - 6.635334734
216 RY*(15)O15 237 0.000001876 - 4.910641325
217 RY*(16)O15 238 0.000000490 - 6.599500531
218 RY*(17)O15 239 0.000000869 - 1.854737257
219 RY*(18)O15 240 0.000000312 - 6.729618404
220 RY*(19)O15 241 0.000003913 - 1.938928451
221 RY*(20)O15 242 0.000000245 - 6.644305017
222 RY*(21)O15 243 0.000000011 - 49.315736923
223 RY*(22)O15 244 0.000000613 - 6.576489600
224 RY*(1)H16 245 0.001023895 - 1.604196085
225 RY*(2)H16 246 0.000876660 - 1.241110128
226 RY*(3)H16 247 0.000443954 - 1.728072200
227 RY*(4)H16 248 0.000262523 - 1.258300069
228 RY*(5)H16 249 0.000014032 - 2.312376848
229 RY*(1)H17 250 0.000983127 - 1.607641376
230 RY*(2)H17 251 0.000556763 - 1.658575374
231 RY*(3)H17 252 0.000442950 - 1.686998700
232 RY*(4)H17 253 0.000195063 - 0.811931056
233 RY*(5)H17 254 0.000018788 - 2.323323049
234 RY*(1)H18 255 0.001255409 - 0.810011319
235 RY*(2)H18 256 0.000155316 - 1.946109185
236 RY*(3)H18 257 0.000117633 - 2.122038777
237 RY*(4)H18 258 0.000064435 - 2.229045691
238 RY*(5)H18 259 0.000043799 - 2.294732585
239 RY*(1)H19 260 0.000975599 - 0.893053047
240 RY*(2)H19 261 0.000174237 - 1.934406157
241 RY*(3)H19 262 0.000148271 - 2.014212185
242 RY*(4)H19 263 0.000044271 - 2.528023172
243 RY*(5)H19 264 0.000043420 - 1.956893583
244 RY*(1)H20 265 0.000420638 - 0.923733215
245 RY*(2)H20 266 0.000124088 - 1.830924184
246 RY*(3)H20 267 0.000096311 - 1.873950306
247 RY*(4)H20 268 0.000062316 - 1.991834257
248 RY*(5)H20 269 0.000019361 - 2.336682147
249 RY*(1)H21 270 0.000939488 - 0.699595517
250 RY*(2)H21 271 0.000130527 - 1.834487080
251 RY*(3)H21 272 0.000134310 - 1.900295785
252 RY*(4)H21 273 0.000076743 - 1.970898116
253 RY*(5)H21 274 0.000036009 - 2.486329542
254 RY*(1)H22 275 0.000572909 - 0.775211926
255 RY*(2)H22 276 0.000130120 - 1.900409029
256 RY*(3)H22 277 0.000109076 - 1.791409519
257 RY*(4)H22 278 0.000060760 - 1.985199613
258 RY*(5)H22 279 0.000032749 - 2.511526703
259 BD*(1)C1-C2 0.006968638 - 0.212574352
260 BD*(1)C1-H20 0.004396845 - 0.261233536
261 BD*(1)C1-H21 0.008042780 - 0.228166246
262 BD*(1)C1-H22 0.006938962 - 0.253157393
263 BD*(1)C2-C3 0.030013704 - 0.208153119
264 BD*(1)C2-H18 0.015580383 - 0.223511006
265 BD*(1)C2-H19 0.015014646 - 0.219328278
266 BD*(1)C3-C4 0.028979164 - 0.212736542
267 BD*(1)C3-C11 0.024074704 - 0.211810721
268 BD*(1)C3-O15 0.182467518 - -0.173341331
269 BD*(1)C4-C5 0.006739028 - 0.223930219
270 BD*(1)C4-H9 0.016063286 - 0.222376592
271 BD*(1)C4-H10 0.014099301 - 0.224239362
272 BD*(1)C5-H6 0.004021984 - 0.271554781
273 BD*(1)C5-H7 0.006537093 - 0.263661973
274 BD*(1)C5-H8 0.006721513 - 0.259442676
275 BD*(1)C11-H12 0.006019111 - 0.243309266
276 BD*(1)C11-H13 0.004631771 - 0.223829263
277 BD*(1)C11-H14 0.006682175 - 0.233362505
278 BD*(1)O15-H16 0.004475035 - 0.169475969
279 BD*(1)O15-H17 0.003321850 - 0.167428789

Quote

CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON