WebMO Job Summary

395869: C8H11B Markovnikov BH3 styrene TS, 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 C8H11B
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -336.372171116 Hartree
Dipole Moment 2.9096 Debye
Server class (397442)
CPU time 519.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.0028796 0.13352169120
b 1.0704246 0.03570552132
c 0.9266346 0.03090920319

Partial Charges

Atom Symbol Charge
1 C -0.107163  
2 C -0.093667  
3 C -0.129078  
4 C -0.557669  
5 C 1.077543  
6 C -0.289219  
7 H 0.085665  
8 C -0.218369  
9 C -0.367151  
10 H 0.117651  
11 H 0.108618  
12 H 0.128306  
13 H 0.099002  
14 H 0.088838  
15 H 0.088213  
16 H 0.088254  
17 H 0.095528  
18 B -0.148864  
19 H -0.035117  
20 H -0.031323  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.24013
2 - 2 - -10.20264
3 - 2 - -10.19102
4 - 2 - -10.1889
5 - 2 - -10.18868
6 - 2 - -10.18815
7 - 2 - -10.18771
8 - 2 - -10.1798
9 - 2 - -6.69597
10 - 2 - -0.88369
11 - 2 - -0.83105
12 - 2 - -0.76612
13 - 2 - -0.75643
14 - 2 - -0.65064
15 - 2 - -0.62474
16 - 2 - -0.58716
17 - 2 - -0.54033
18 - 2 - -0.51735
19 - 2 - -0.49589
20 - 2 - -0.47207
21 - 2 - -0.45912
22 - 2 - -0.44056
23 - 2 - -0.43756
24 - 2 - -0.39676
25 - 2 - -0.39267
26 - 2 - -0.36787
27 - 2 - -0.3605
28 - 2 - -0.33832
29 - 2 - -0.31406
30 - 2 - -0.30196
31 - 2 - -0.27219
32 - 2 - -0.26069
33 - 0 - -0.05663
34 - 0 - -0.02878
35 - 0 - -0.00428
36 - 0 - 0.00402
37 - 0 - 0.00908
38 - 0 - 0.0197
39 - 0 - 0.02894
40 - 0 - 0.03093
41 - 0 - 0.03779
42 - 0 - 0.04891
43 - 0 - 0.05558
44 - 0 - 0.0586
45 - 0 - 0.06103
46 - 0 - 0.06584
47 - 0 - 0.07783
48 - 0 - 0.08841
49 - 0 - 0.08923
50 - 0 - 0.09739
51 - 0 - 0.09906
52 - 0 - 0.10796
53 - 0 - 0.11467
54 - 0 - 0.12644
55 - 0 - 0.13242
56 - 0 - 0.13553
57 - 0 - 0.13996
58 - 0 - 0.14551
59 - 0 - 0.15056
60 - 0 - 0.1569
61 - 0 - 0.1603
62 - 0 - 0.1626
63 - 0 - 0.1697
64 - 0 - 0.17507
65 - 0 - 0.1867
66 - 0 - 0.18912
67 - 0 - 0.19504
68 - 0 - 0.19746
69 - 0 - 0.2022
70 - 0 - 0.20633
71 - 0 - 0.21016
72 - 0 - 0.2196
73 - 0 - 0.22102
74 - 0 - 0.22797
75 - 0 - 0.23333
76 - 0 - 0.23394
77 - 0 - 0.24314
78 - 0 - 0.2445
79 - 0 - 0.25321
80 - 0 - 0.26009
81 - 0 - 0.2674
82 - 0 - 0.28004
83 - 0 - 0.28388
84 - 0 - 0.30071
85 - 0 - 0.30804
86 - 0 - 0.31428
87 - 0 - 0.32811
88 - 0 - 0.32904
89 - 0 - 0.34282
90 - 0 - 0.3525
91 - 0 - 0.36814
92 - 0 - 0.38386
93 - 0 - 0.39404
94 - 0 - 0.41651
95 - 0 - 0.44838
96 - 0 - 0.46285
97 - 0 - 0.48237
98 - 0 - 0.48421
99 - 0 - 0.50102
100 - 0 - 0.50881
101 - 0 - 0.51068
102 - 0 - 0.51331
103 - 0 - 0.523
104 - 0 - 0.52798
105 - 0 - 0.53482
106 - 0 - 0.53834
107 - 0 - 0.54922
108 - 0 - 0.56075
109 - 0 - 0.57508
110 - 0 - 0.57738
111 - 0 - 0.59775
112 - 0 - 0.60222
113 - 0 - 0.60843
114 - 0 - 0.61765
115 - 0 - 0.62358
116 - 0 - 0.63206
117 - 0 - 0.6399
118 - 0 - 0.64209
119 - 0 - 0.65001
120 - 0 - 0.65947
121 - 0 - 0.66212
122 - 0 - 0.6752
123 - 0 - 0.68767
124 - 0 - 0.69609
125 - 0 - 0.70708
126 - 0 - 0.71125
127 - 0 - 0.72715
128 - 0 - 0.73161
129 - 0 - 0.75635
130 - 0 - 0.76655
131 - 0 - 0.77139
132 - 0 - 0.78083
133 - 0 - 0.78449
134 - 0 - 0.79343
135 - 0 - 0.7975
136 - 0 - 0.80491
137 - 0 - 0.8192
138 - 0 - 0.8223
139 - 0 - 0.83482
140 - 0 - 0.84162
141 - 0 - 0.84967
142 - 0 - 0.85355
143 - 0 - 0.88614
144 - 0 - 0.91432
145 - 0 - 0.92346
146 - 0 - 0.93826
147 - 0 - 0.95435
148 - 0 - 0.9857
149 - 0 - 1.00056
150 - 0 - 1.03904
151 - 0 - 1.0663
152 - 0 - 1.07628
153 - 0 - 1.0854
154 - 0 - 1.10702
155 - 0 - 1.13885
156 - 0 - 1.14227
157 - 0 - 1.17809
158 - 0 - 1.19743
159 - 0 - 1.21216
160 - 0 - 1.2194
161 - 0 - 1.2456
162 - 0 - 1.26372
163 - 0 - 1.27843
164 - 0 - 1.30554
165 - 0 - 1.31771
166 - 0 - 1.32605
167 - 0 - 1.32803
168 - 0 - 1.3476
169 - 0 - 1.35775
170 - 0 - 1.38585
171 - 0 - 1.39515
172 - 0 - 1.41302
173 - 0 - 1.45579
174 - 0 - 1.48338
175 - 0 - 1.50048
176 - 0 - 1.51192
177 - 0 - 1.5333
178 - 0 - 1.55846
179 - 0 - 1.56936
180 - 0 - 1.59664
181 - 0 - 1.60538
182 - 0 - 1.62316
183 - 0 - 1.66013
184 - 0 - 1.66901
185 - 0 - 1.72599
186 - 0 - 1.7485
187 - 0 - 1.77081
188 - 0 - 1.77484
189 - 0 - 1.80747
190 - 0 - 1.84341
191 - 0 - 1.85565
192 - 0 - 1.89181
193 - 0 - 1.9139
194 - 0 - 1.92526
195 - 0 - 1.95734
196 - 0 - 1.98067
197 - 0 - 2.00023
198 - 0 - 2.04596
199 - 0 - 2.07399
200 - 0 - 2.0783
201 - 0 - 2.09577
202 - 0 - 2.14869
203 - 0 - 2.16406
204 - 0 - 2.20474
205 - 0 - 2.21529
206 - 0 - 2.23628
207 - 0 - 2.28776
208 - 0 - 2.30905
209 - 0 - 2.32244
210 - 0 - 2.3325
211 - 0 - 2.34007
212 - 0 - 2.41345
213 - 0 - 2.42996
214 - 0 - 2.45679
215 - 0 - 2.52916
216 - 0 - 2.54241
217 - 0 - 2.58461
218 - 0 - 2.59311
219 - 0 - 2.63669
220 - 0 - 2.65258
221 - 0 - 2.66165
222 - 0 - 2.68595
223 - 0 - 2.6977
224 - 0 - 2.71868
225 - 0 - 2.72591
226 - 0 - 2.74665
227 - 0 - 2.75716
228 - 0 - 2.76862
229 - 0 - 2.8223
230 - 0 - 2.83136
231 - 0 - 2.83258
232 - 0 - 2.8635
233 - 0 - 2.88725
234 - 0 - 2.90541
235 - 0 - 2.91711
236 - 0 - 2.96271
237 - 0 - 2.96799
238 - 0 - 2.99442
239 - 0 - 3.06681
240 - 0 - 3.07218
241 - 0 - 3.09971
242 - 0 - 3.11785
243 - 0 - 3.13549
244 - 0 - 3.16591
245 - 0 - 3.18444
246 - 0 - 3.20223
247 - 0 - 3.2486
248 - 0 - 3.25777
249 - 0 - 3.26353
250 - 0 - 3.2857
251 - 0 - 3.29252
252 - 0 - 3.30972
253 - 0 - 3.31768
254 - 0 - 3.32655
255 - 0 - 3.34373
256 - 0 - 3.3672
257 - 0 - 3.39304
258 - 0 - 3.39931
259 - 0 - 3.43441
260 - 0 - 3.44388
261 - 0 - 3.45983
262 - 0 - 3.47831
263 - 0 - 3.49534
264 - 0 - 3.52227
265 - 0 - 3.54284
266 - 0 - 3.55678
267 - 0 - 3.57282
268 - 0 - 3.5923
269 - 0 - 3.60012
270 - 0 - 3.60881
271 - 0 - 3.63118
272 - 0 - 3.6478
273 - 0 - 3.65784
274 - 0 - 3.68403
275 - 0 - 3.7133
276 - 0 - 3.72852
277 - 0 - 3.73378
278 - 0 - 3.74846
279 - 0 - 3.7583
280 - 0 - 3.78083
281 - 0 - 3.84404
282 - 0 - 3.86821
283 - 0 - 3.91405
284 - 0 - 3.91866
285 - 0 - 3.93263
286 - 0 - 3.94802
287 - 0 - 3.96585
288 - 0 - 4.05772
289 - 0 - 4.06752
290 - 0 - 4.11735
291 - 0 - 4.14325
292 - 0 - 4.22941
293 - 0 - 4.26538
294 - 0 - 4.53194
295 - 0 - 4.56314
296 - 0 - 4.63692
297 - 0 - 4.7669
298 - 0 - 4.81734
299 - 0 - 5.02843
300 - 0 - 5.29181
301 - 0 - 14.85668
302 - 0 - 23.65713
303 - 0 - 23.9458
304 - 0 - 23.99742
305 - 0 - 24.0119
306 - 0 - 24.06707
307 - 0 - 24.10134
308 - 0 - 24.12737
309 - 0 - 24.1592
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.19681  
2 C -0.19249  
3 C -0.19293  
4 C -0.17573  
5 C -0.08303  
6 C -0.17711  
7 H 0.20497  
8 C -0.10416  
9 C -0.50486  
10 H 0.23384  
11 H 0.22473  
12 H 0.22950  
13 H 0.21330  
14 H 0.20822  
15 H 0.20763  
16 H 0.20841  
17 H 0.13358  
18 B -0.26614  
19 H 0.01712  
20 H 0.01197  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999147889 - -10.040990736
2 C1 Val(2S) 0.948598756 - -0.176559168
3 C1 Ryd(3S) 0.001211308 - 1.274430250
4 C1 Ryd(4S) 0.000107607 - 1.605187647
5 C1 Ryd(5S) 0.000003948 - 20.497322954
6 C1 Val(2p) 1.107531622 - -0.062799674
7 C1 Ryd(4p) 0.005379798 - 0.956014101
8 C1 Ryd(3p) 0.000335508 - 0.427469663
9 C1 Ryd(5p) 0.000147898 - 3.393880763
10 C1 Val(2p) 1.127199959 - -0.065816580
11 C1 Ryd(4p) 0.006020787 - 0.977955705
12 C1 Ryd(3p) 0.000279455 - 0.413122850
13 C1 Ryd(5p) 0.000125225 - 3.414184849
14 C1 Val(2p) 0.994395208 - -0.120338656
15 C1 Ryd(4p) 0.001092960 - 0.509314073
16 C1 Ryd(3p) 0.000324186 - 0.312027924
17 C1 Ryd(5p) 0.000018131 - 2.748681552
18 C1 Ryd(3d) 0.000726273 - 2.263456760
19 C1 Ryd(4d) 0.000844667 - 3.565923538
20 C1 Ryd(3d) 0.000263393 - 1.435739860
21 C1 Ryd(4d) 0.000101858 - 2.971816192
22 C1 Ryd(3d) 0.000262851 - 1.412893913
23 C1 Ryd(4d) 0.000089896 - 2.946717923
24 C1 Ryd(3d) 0.000796051 - 2.096907073
25 C1 Ryd(4d) 0.000384991 - 3.509062973
26 C1 Ryd(3d) 0.001333052 - 1.847837678
27 C1 Ryd(4d) 0.000090907 - 3.234525749
28 C2 Cor(1S) 1.999148245 - -10.041465194
29 C2 Val(2S) 0.952074507 - -0.177810958
30 C2 Ryd(3S) 0.001131125 - 1.114052716
31 C2 Ryd(4S) 0.000107840 - 1.295864452
32 C2 Ryd(5S) 0.000008237 - 21.122501641
33 C2 Val(2p) 1.166876844 - -0.066183170
34 C2 Ryd(4p) 0.006685722 - 1.073536455
35 C2 Ryd(3p) 0.000263830 - 0.383614083
36 C2 Ryd(5p) 0.000060083 - 3.431220153
37 C2 Val(2p) 1.066541387 - -0.060910791
38 C2 Ryd(4p) 0.004589577 - 0.797532947
39 C2 Ryd(3p) 0.000464481 - 0.493657684
40 C2 Ryd(5p) 0.000196281 - 3.411881961
41 C2 Val(2p) 0.987897229 - -0.119892162
42 C2 Ryd(4p) 0.001211588 - 0.506940273
43 C2 Ryd(3p) 0.000307108 - 0.307679475
44 C2 Ryd(5p) 0.000018359 - 2.746648945
45 C2 Ryd(3d) 0.000791412 - 2.105180141
46 C2 Ryd(4d) 0.000460449 - 3.465968703
47 C2 Ryd(3d) 0.000347050 - 1.406308946
48 C2 Ryd(4d) 0.000049304 - 2.875539189
49 C2 Ryd(3d) 0.000186450 - 1.499894777
50 C2 Ryd(4d) 0.000130933 - 2.967318265
51 C2 Ryd(3d) 0.000765305 - 2.265378575
52 C2 Ryd(4d) 0.000764478 - 3.522735266
53 C2 Ryd(3d) 0.001320087 - 1.859325852
54 C2 Ryd(4d) 0.000092855 - 3.189987890
55 C3 Cor(1S) 1.999156757 - -10.040948567
56 C3 Val(2S) 0.949294601 - -0.176549595
57 C3 Ryd(3S) 0.001199291 - 1.306984368
58 C3 Ryd(4S) 0.000113788 - 1.345171415
59 C3 Ryd(5S) 0.000004340 - 20.688307833
60 C3 Val(2p) 1.071224777 - -0.059395334
61 C3 Ryd(4p) 0.004516083 - 0.838536275
62 C3 Ryd(3p) 0.000351150 - 0.510101730
63 C3 Ryd(5p) 0.000187765 - 3.392078549
64 C3 Val(2p) 1.162639909 - -0.066473155
65 C3 Ryd(4p) 0.006903067 - 1.095855358
66 C3 Ryd(3p) 0.000235462 - 0.350204756
67 C3 Ryd(5p) 0.000072330 - 3.429170635
68 C3 Val(2p) 0.990777191 - -0.119316279
69 C3 Ryd(4p) 0.001048113 - 0.514600043
70 C3 Ryd(3p) 0.000310589 - 0.316216036
71 C3 Ryd(5p) 0.000025449 - 2.760629664
72 C3 Ryd(3d) 0.000740832 - 2.136658400
73 C3 Ryd(4d) 0.000523014 - 3.520520169
74 C3 Ryd(3d) 0.000245255 - 1.481766859
75 C3 Ryd(4d) 0.000119641 - 3.017276035
76 C3 Ryd(3d) 0.000315691 - 1.377511542
77 C3 Ryd(4d) 0.000055937 - 2.914920801
78 C3 Ryd(3d) 0.000763613 - 2.232555123
79 C3 Ryd(4d) 0.000709372 - 3.556953513
80 C3 Ryd(3d) 0.001310121 - 1.854321725
81 C3 Ryd(4d) 0.000086947 - 3.242919568
82 C4 Cor(1S) 1.999050717 - -10.038740441
83 C4 Val(2S) 0.937250196 - -0.166848198
84 C4 Ryd(4S) 0.001109141 - 1.217240931
85 C4 Ryd(3S) 0.000155658 - 0.690450746
86 C4 Ryd(5S) 0.000016872 - 21.641389160
87 C4 Val(2p) 1.118454570 - -0.067777862
88 C4 Ryd(4p) 0.004445820 - 1.131711491
89 C4 Ryd(3p) 0.000349745 - 0.521796733
90 C4 Ryd(5p) 0.000129398 - 3.469805920
91 C4 Val(2p) 1.121765519 - -0.058207889
92 C4 Ryd(4p) 0.004980282 - 0.987467668
93 C4 Ryd(3p) 0.000304487 - 0.547149437
94 C4 Ryd(5p) 0.000123387 - 3.464101680
95 C4 Val(2p) 0.981331845 - -0.119228148
96 C4 Ryd(4p) 0.000916794 - 0.561302485
97 C4 Ryd(3p) 0.000465019 - 0.377020085
98 C4 Ryd(5p) 0.000021444 - 2.805542751
99 C4 Ryd(3d) 0.000756970 - 2.187700479
100 C4 Ryd(4d) 0.000862269 - 3.628524145
101 C4 Ryd(3d) 0.000288627 - 1.410526767
102 C4 Ryd(4d) 0.000119138 - 3.034941868
103 C4 Ryd(3d) 0.000322509 - 1.410843050
104 C4 Ryd(4d) 0.000058177 - 3.019632519
105 C4 Ryd(3d) 0.000777055 - 2.128960173
106 C4 Ryd(4d) 0.000353541 - 3.583845383
107 C4 Ryd(3d) 0.001262308 - 1.831159755
108 C4 Ryd(4d) 0.000062714 - 3.289623741
109 C5 Cor(1S) 1.998949964 - -10.051041977
110 C5 Val(2S) 0.872862019 - -0.143310274
111 C5 Ryd(3S) 0.000638244 - 1.057753174
112 C5 Ryd(4S) 0.000201728 - 1.881548315
113 C5 Ryd(5S) 0.000009317 - 20.694804142
114 C5 Val(2p) 1.064515401 - -0.080144874
115 C5 Ryd(4p) 0.007260476 - 1.177951975
116 C5 Ryd(3p) 0.000204420 - 0.848410455
117 C5 Ryd(5p) 0.000118967 - 3.369769009
118 C5 Val(2p) 1.103050333 - -0.081822979
119 C5 Ryd(4p) 0.006085136 - 1.145236903
120 C5 Ryd(3p) 0.000354324 - 0.784421863
121 C5 Ryd(5p) 0.000139567 - 3.414712613
122 C5 Val(2p) 1.020272561 - -0.120156519
123 C5 Ryd(3p) 0.002003787 - 0.601195513
124 C5 Ryd(4p) 0.000244652 - 0.667548585
125 C5 Ryd(5p) 0.000047399 - 2.581256402
126 C5 Ryd(3d) 0.001110370 - 2.349570888
127 C5 Ryd(4d) 0.000798664 - 3.582644020
128 C5 Ryd(3d) 0.000412497 - 1.169674475
129 C5 Ryd(4d) 0.000211547 - 3.480028071
130 C5 Ryd(3d) 0.000062067 - 1.181133289
131 C5 Ryd(4d) 0.000350093 - 3.415890102
132 C5 Ryd(3d) 0.001020185 - 2.224584759
133 C5 Ryd(4d) 0.000801187 - 3.553112233
134 C5 Ryd(3d) 0.001177929 - 1.768192907
135 C5 Ryd(4d) 0.000126079 - 3.545534247
136 C6 Cor(1S) 1.999055102 - -10.041359101
137 C6 Val(2S) 0.937185422 - -0.170395327
138 C6 Ryd(4S) 0.001277228 - 1.100489200
139 C6 Ryd(3S) 0.000098028 - 0.711791827
140 C6 Ryd(5S) 0.000019770 - 21.658685496
141 C6 Val(2p) 1.077187285 - -0.065645043
142 C6 Ryd(4p) 0.004051668 - 0.959201426
143 C6 Ryd(3p) 0.000488759 - 0.491247472
144 C6 Ryd(5p) 0.000164609 - 3.490727969
145 C6 Val(2p) 1.154747879 - -0.068029090
146 C6 Ryd(4p) 0.005901417 - 1.083220246
147 C6 Ryd(3p) 0.000303300 - 0.376038669
148 C6 Ryd(5p) 0.000111445 - 3.556735564
149 C6 Val(2p) 0.990228640 - -0.122715229
150 C6 Ryd(4p) 0.000910697 - 0.532373304
151 C6 Ryd(3p) 0.000419659 - 0.345819649
152 C6 Ryd(5p) 0.000039874 - 2.784659943
153 C6 Ryd(3d) 0.000822507 - 2.022739732
154 C6 Ryd(4d) 0.000641130 - 3.609536485
155 C6 Ryd(3d) 0.000255521 - 1.385859889
156 C6 Ryd(4d) 0.000138552 - 3.103826143
157 C6 Ryd(3d) 0.000319869 - 1.302688951
158 C6 Ryd(4d) 0.000038591 - 3.032504981
159 C6 Ryd(3d) 0.000743419 - 2.162762591
160 C6 Ryd(4d) 0.000620409 - 3.660932311
161 C6 Ryd(3d) 0.001287373 - 1.795171625
162 C6 Ryd(4d) 0.000054225 - 3.365535497
163 H7 Val(1S) 0.793438923 - 0.031623122
164 H7 Ryd(2S) 0.000771818 - 1.269086590
165 H7 Ryd(3S) 0.000132723 - 1.807935643
166 H7 Ryd(2p) 0.000086072 - 2.606217885
167 H7 Ryd(2p) 0.000408975 - 2.866397995
168 H7 Ryd(2p) 0.000194867 - 1.937925833
169 C8 Cor(1S) 1.999073867 - -10.094647745
170 C8 Val(2S) 0.963210396 - -0.238291300
171 C8 Ryd(4S) 0.001518581 - 1.059167117
172 C8 Ryd(3S) 0.000320922 - 0.971532956
173 C8 Ryd(5S) 0.000007512 - 22.941425941
174 C8 Val(2p) 1.026932573 - -0.107383132
175 C8 Ryd(4p) 0.002145207 - 0.697254080
176 C8 Ryd(3p) 0.000430897 - 0.547539955
177 C8 Ryd(5p) 0.000114142 - 3.558453879
178 C8 Val(2p) 1.172397205 - -0.111314531
179 C8 Ryd(4p) 0.006938144 - 0.861671507
180 C8 Ryd(3p) 0.000301324 - 0.458174990
181 C8 Ryd(5p) 0.000087903 - 3.509659854
182 C8 Val(2p) 0.920984198 - -0.142663525
183 C8 Ryd(4p) 0.002320389 - 0.567493658
184 C8 Ryd(3p) 0.000235558 - 0.463872859
185 C8 Ryd(5p) 0.000061950 - 2.880039218
186 C8 Ryd(3d) 0.001959200 - 1.753020783
187 C8 Ryd(4d) 0.000255145 - 3.658030002
188 C8 Ryd(3d) 0.000999323 - 1.442889375
189 C8 Ryd(4d) 0.000197055 - 3.325180406
190 C8 Ryd(3d) 0.000497167 - 1.347025250
191 C8 Ryd(4d) 0.000074146 - 3.159327487
192 C8 Ryd(3d) 0.000894800 - 1.643600996
193 C8 Ryd(4d) 0.000630905 - 3.621195746
194 C8 Ryd(3d) 0.001438900 - 1.449914767
195 C8 Ryd(4d) 0.000133143 - 3.385797693
196 C9 Cor(1S) 1.999105694 - -10.030934660
197 C9 Val(2S) 1.023381006 - -0.236386796
198 C9 Ryd(4S) 0.000430836 - 0.917099651
199 C9 Ryd(3S) 0.000318638 - 0.748073650
200 C9 Ryd(5S) 0.000002924 - 23.094289783
201 C9 Val(2p) 1.159657350 - -0.101424504
202 C9 Ryd(4p) 0.002851583 - 0.677468605
203 C9 Ryd(3p) 0.000184783 - 0.301670084
204 C9 Ryd(5p) 0.000084531 - 3.276893226
205 C9 Val(2p) 1.179227985 - -0.094091128
206 C9 Ryd(4p) 0.002596478 - 0.686013017
207 C9 Ryd(3p) 0.000148733 - 0.313564678
208 C9 Ryd(5p) 0.000100911 - 3.335387377
209 C9 Val(2p) 1.124846383 - -0.129651700
210 C9 Ryd(4p) 0.003074251 - 0.645975033
211 C9 Ryd(3p) 0.000236802 - 0.366557229
212 C9 Ryd(5p) 0.000052481 - 3.093655478
213 C9 Ryd(3d) 0.002494831 - 1.514653067
214 C9 Ryd(4d) 0.000082314 - 3.520277682
215 C9 Ryd(3d) 0.000896018 - 1.288463765
216 C9 Ryd(4d) 0.000142777 - 3.411792714
217 C9 Ryd(3d) 0.001285682 - 1.240151445
218 C9 Ryd(4d) 0.000138354 - 3.350834432
219 C9 Ryd(3d) 0.000273000 - 1.297440531
220 C9 Ryd(4d) 0.000402127 - 3.412910795
221 C9 Ryd(3d) 0.002739109 - 1.445411856
222 C9 Ryd(4d) 0.000104980 - 3.515000446
223 H10 Val(1S) 0.764787168 - 0.049606405
224 H10 Ryd(2S) 0.000531687 - 0.731784603
225 H10 Ryd(3S) 0.000127485 - 2.136052630
226 H10 Ryd(2p) 0.000263630 - 2.544799380
227 H10 Ryd(2p) 0.000164529 - 2.319655386
228 H10 Ryd(2p) 0.000282095 - 2.305486548
229 H11 Val(1S) 0.773690877 - 0.045625158
230 H11 Ryd(2S) 0.000673582 - 0.749891879
231 H11 Ryd(3S) 0.000110457 - 2.131875437
232 H11 Ryd(2p) 0.000191214 - 2.261989300
233 H11 Ryd(2p) 0.000363986 - 2.698847059
234 H11 Ryd(2p) 0.000236972 - 2.203209155
235 H12 Val(1S) 0.769012822 - 0.042782995
236 H12 Ryd(2S) 0.000653752 - 1.242931768
237 H12 Ryd(3S) 0.000143855 - 1.796557628
238 H12 Ryd(2p) 0.000099930 - 2.539307171
239 H12 Ryd(2p) 0.000427292 - 2.897233915
240 H12 Ryd(2p) 0.000164359 - 2.036975235
241 H13 Val(1S) 0.785172603 - 0.043554077
242 H13 Ryd(2S) 0.000706367 - 1.347262474
243 H13 Ryd(3S) 0.000127390 - 1.792353146
244 H13 Ryd(2p) 0.000204967 - 2.734039874
245 H13 Ryd(2p) 0.000285521 - 2.779598972
246 H13 Ryd(2p) 0.000207478 - 1.952646849
247 H14 Val(1S) 0.790406610 - 0.039267258
248 H14 Ryd(2S) 0.000553127 - 1.094519977
249 H14 Ryd(3S) 0.000151466 - 1.981830918
250 H14 Ryd(2p) 0.000085137 - 2.590771772
251 H14 Ryd(2p) 0.000379245 - 2.850993575
252 H14 Ryd(2p) 0.000201351 - 1.914599449
253 H15 Val(1S) 0.791116047 - 0.039023871
254 H15 Ryd(2S) 0.000439393 - 1.033711890
255 H15 Ryd(3S) 0.000151399 - 2.010309115
256 H15 Ryd(2p) 0.000392383 - 2.866255879
257 H15 Ryd(2p) 0.000063269 - 2.557062751
258 H15 Ryd(2p) 0.000203599 - 1.913394280
259 H16 Val(1S) 0.790218666 - 0.037986450
260 H16 Ryd(2S) 0.000550791 - 1.056333810
261 H16 Ryd(3S) 0.000153755 - 1.977594132
262 H16 Ryd(2p) 0.000203743 - 2.698239004
263 H16 Ryd(2p) 0.000257869 - 2.732951245
264 H16 Ryd(2p) 0.000203753 - 1.913748539
265 H17 Val(1S) 0.864124636 - -0.028431820
266 H17 Ryd(2S) 0.001229018 - 0.716675317
267 H17 Ryd(3S) 0.000106472 - 2.209112879
268 H17 Ryd(2p) 0.000215554 - 2.196897132
269 H17 Ryd(2p) 0.000225056 - 2.148495813
270 H17 Ryd(2p) 0.000519725 - 2.319289924
271 B18 Cor(1S) 1.999213643 - -6.605356994
272 B18 Val(2S) 0.828623748 - 0.011599563
273 B18 Ryd(4S) 0.000603807 - 0.684839751
274 B18 Ryd(3S) 0.000244298 - 0.441467631
275 B18 Ryd(5S) 0.000012333 - 13.842403791
276 B18 Val(2p) 0.859527926 - 0.033493035
277 B18 Ryd(4p) 0.001206301 - 0.782716509
278 B18 Ryd(3p) 0.000118751 - 0.510519864
279 B18 Ryd(5p) 0.000136050 - 1.533540358
280 B18 Val(2p) 0.923544754 - 0.037538558
281 B18 Ryd(4p) 0.001037853 - 0.722098604
282 B18 Ryd(3p) 0.000080805 - 0.486555777
283 B18 Ryd(5p) 0.000058731 - 1.542027845
284 B18 Val(2p) 0.645370522 - 0.037579807
285 B18 Ryd(4p) 0.001465058 - 0.706171353
286 B18 Ryd(3p) 0.000302208 - 0.427868011
287 B18 Ryd(5p) 0.000166624 - 1.406556346
288 B18 Ryd(4d) 0.001289862 - 2.271821275
289 B18 Ryd(3d) 0.000304495 - 1.558713090
290 B18 Ryd(4d) 0.000382189 - 2.148983937
291 B18 Ryd(3d) 0.000256771 - 1.242793188
292 B18 Ryd(4d) 0.000225632 - 2.106429103
293 B18 Ryd(3d) 0.000212290 - 1.090362018
294 B18 Ryd(4d) 0.000249922 - 2.105601583
295 B18 Ryd(3d) 0.000395315 - 1.261764393
296 B18 Ryd(4d) 0.000897672 - 2.254292486
297 B18 Ryd(3d) 0.000208288 - 1.450101827
298 H19 Val(1S) 0.981489965 - 0.004034494
299 H19 Ryd(2S) 0.000600886 - 0.552292182
300 H19 Ryd(3S) 0.000080710 - 2.213651368
301 H19 Ryd(2p) 0.000453457 - 2.564927448
302 H19 Ryd(2p) 0.000174170 - 2.109557686
303 H19 Ryd(2p) 0.000085543 - 2.038484052
304 H20 Val(1S) 0.986597534 - 0.001718124
305 H20 Ryd(2S) 0.000634654 - 0.576075426
306 H20 Ryd(3S) 0.000066129 - 2.229384131
307 H20 Ryd(2p) 0.000072305 - 2.043720748
308 H20 Ryd(2p) 0.000468814 - 2.540663348
309 H20 Ryd(2p) 0.000191883 - 2.148294054

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.79%)p1.79(64.10%)d0.00(0.11%) 0.999626479 - -0.074613798
2 BD(1)C2(C1) 2s(35.69%)p1.80(64.19%)d0.00(0.11%) 0.995360703 - -0.072089155
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.994728669 - -0.121305987
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.987912425 - -0.121004103
5 BD(1)C1(C6) 1s(35.67%)p1.80(64.22%)d0.00(0.11%) 0.989184848 - -0.069930231
6 BD(1)C6(C1) 6s(36.00%)p1.77(63.89%)d0.00(0.10%) 1.003262019 - -0.078721071
7 BD(1)C1(H16) 1s(28.41%)p2.52(71.54%)d0.00(0.04%) 1.202379272 - -0.142188229
8 BD(1)H16(C1) 16s(99.96%)p0.00(0.04%) 0.790572441 - 0.040086322
9 BD(1)C2(C3) 2s(35.64%)p1.80(64.25%)d0.00(0.11%) 0.996426109 - -0.072857613
10 BD(1)C3(C2) 3s(35.73%)p1.80(64.16%)d0.00(0.11%) 0.998871887 - -0.074832760
11 BD(1)C2(H15) 2s(28.54%)p2.50(71.41%)d0.00(0.05%) 1.201939954 - -0.141177784
12 BD(1)H15(C2) 15s(99.96%)p0.00(0.04%) 0.791473573 - 0.041028210
13 BD(1)C3(C4) 3s(35.82%)p1.79(64.06%)d0.00(0.11%) 0.989611275 - -0.068235498
14 BD(1)C4(C3) 4s(35.95%)p1.78(63.95%)d0.00(0.10%) 1.003123024 - -0.074313137
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.991104841 - -0.120262187
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.980987376 - -0.119252549
17 BD(1)C3(H14) 3s(28.32%)p2.53(71.63%)d0.00(0.04%) 1.202440173 - -0.141058854
18 BD(1)H14(C3) 14s(99.96%)p0.00(0.04%) 0.790764746 - 0.041374963
19 BD(1)C4(C5) 4s(35.38%)p1.82(64.51%)d0.00(0.11%) 0.974648016 - -0.060971905
20 BD(1)C5(C4) 5s(34.24%)p1.92(65.70%)d0.00(0.06%) 1.022448307 - -0.090332966
21 BD(1)C4(H13) 4s(28.53%)p2.50(71.42%)d0.00(0.04%) 1.206208145 - -0.140930599
22 BD(1)H13(C4) 13s(99.96%)p0.00(0.04%) 0.785531317 - 0.046020174
23 BD(1)C5(C6) 5s(34.00%)p1.94(65.93%)d0.00(0.07%) 1.021261255 - -0.089010702
24 BD(1)C6(C5) 6s(35.71%)p1.80(64.19%)d0.00(0.10%) 0.972324007 - -0.063972584
25 BD(2)C5(C6) 5s(0.01%)p99.99(99.96%)d2.14(0.03%) 1.019886078 - -0.119975568
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.03%) 0.991013963 - -0.123045680
27 BD(1)C5(C8) 5s(31.65%)p2.16(68.30%)d0.00(0.05%) 0.999449168 - -0.116184229
28 BD(1)C8(C5) 8s(33.15%)p2.01(66.75%)d0.00(0.10%) 1.007815703 - -0.128915167
29 BD(1)C6(H7) 6s(28.15%)p2.55(71.81%)d0.00(0.04%) 1.199196016 - -0.144904218
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.793811383 - 0.034143957
31 BD(1)C8(C9) 8s(30.38%)p2.29(69.54%)d0.00(0.08%) 1.027124907 - -0.128630494
32 BD(1)C9(C8) 9s(31.16%)p2.20(68.62%)d0.01(0.22%) 0.967993962 - -0.093924835
33 BD(1)C8(H12) 8s(26.42%)p2.78(73.52%)d0.00(0.06%) 1.224896632 - -0.167173375
34 BD(1)H12(C8) 12s(99.95%)p0.00(0.05%) 0.769380011 - 0.045495998
35 BD(1)C9(H10) 9s(25.32%)p2.95(74.59%)d0.00(0.09%) 1.219598755 - -0.146297151
36 BD(1)H10(C9) 10s(99.96%)p0.00(0.04%) 0.765098830 - 0.051519144
37 BD(1)C9(H11) 9s(25.84%)p2.87(74.07%)d0.00(0.10%) 1.216236777 - -0.148687128
38 BD(1)H11(C9) 11s(99.96%)p0.00(0.04%) 0.774050119 - 0.048114953
39 BD(1)C9(B18) 9s(17.45%)p4.72(82.31%)d0.01(0.24%) 1.094703134 - -0.157903406
40 BD(1)B18(C9) 18s(21.88%)p3.56(77.96%)d0.01(0.15%) 0.571882809 - 0.043523407
41 BD(1)H17(B18) 17s(99.93%)p0.00(0.07%) 0.864717281 - -0.027394130
42 BD(1)B18(H17) 18s(31.42%)p2.18(68.41%)d0.01(0.17%) 0.774342776 - 0.025559597
43 BD(1)B18(H19) 18s(23.09%)p3.33(76.82%)d0.00(0.08%) 0.958327839 - 0.031781301
44 BD(1)H19(B18) 19s(99.94%)p0.00(0.06%) 0.982096143 - 0.005504415
45 BD(1)B18(H20) 18s(23.53%)p3.25(76.38%)d0.00(0.09%) 0.958214891 - 0.030547276
46 BD(1)H20(B18) 20s(99.94%)p0.00(0.06%) 0.987196821 - 0.003221927
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999150648 - -10.041230959
48 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999150952 - -10.041726944
49 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999159340 - -10.041185175
50 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999053472 - -10.039001535
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998949361 - -10.051082602
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999058078 - -10.041604623
53 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999072313 - -10.094991409
54 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999106819 - -10.030459422
55 CR(1)B18 s(100.00%)p0.00(0.00%)d0.00(0.00%) 1.999144877 - -6.603894616
56 LP*(1)C8 s(9.94%)p9.04(89.89%)d0.02(0.17%) 0.831606916 - -0.162947821
57 RY*(1)C1 s(0.26%)p99.99(89.60%)d39.07(10.14%) 0.006468855 - 1.247123474
58 RY*(2)C1 s(0.10%)p99.99(99.64%)d2.57(0.26%) 0.002187211 - 1.317317629
59 RY*(3)C1 s(0.07%)p99.99(78.99%)d99.99(20.94%) 0.000896806 - 0.444841805
60 RY*(4)C1 s(54.12%)p0.11(5.87%)d0.74(40.01%) 0.000745660 - 1.761883786
61 RY*(5)C1 s(2.07%)p20.07(41.54%)d27.25(56.39%) 0.000543729 - 1.775005614
62 RY*(6)C1 s(0.13%)p10.69(1.37%)d99.99(98.50%) 0.000373814 - 2.967951716
63 RY*(7)C1 s(50.30%)p0.27(13.68%)d0.72(36.01%) 0.000193490 - 2.256826519
64 RY*(8)C1 s(12.08%)p0.50(6.05%)d6.78(81.87%) 0.000116472 - 1.897949008
65 RY*(9)C1 s(39.68%)p0.46(18.43%)d1.06(41.89%) 0.000079639 - 1.603822742
66 RY*(10)C1 s(3.20%)p29.22(93.45%)d1.05(3.35%) 0.000054115 - 2.295386874
67 RY*(11)C1 s(3.20%)p11.31(36.24%)d18.91(60.56%) 0.000037910 - 2.641598658
68 RY*(12)C1 s(5.25%)p9.50(49.89%)d8.54(44.86%) 0.000012751 - 2.872000536
69 RY*(13)C1 s(8.78%)p6.17(54.15%)d4.22(37.07%) 0.000001033 - 1.594338624
70 RY*(14)C1 s(19.28%)p0.58(11.27%)d3.60(69.45%) 0.000009992 - 2.979028312
71 RY*(15)C1 s(0.08%)p99.99(8.26%)d99.99(91.67%) 0.000005889 - 1.281709424
72 RY*(16)C1 s(90.78%)p0.09(7.93%)d0.01(1.29%) 0.000000902 - 18.890082897
73 RY*(17)C1 s(0.01%)p99.99(11.04%)d99.99(88.94%) 0.000000691 - 1.865160092
74 RY*(18)C1 s(0.02%)p75.75(1.83%)d99.99(98.14%) 0.000000432 - 2.536603742
75 RY*(19)C1 s(9.00%)p7.77(69.90%)d2.34(21.10%) 0.000010113 - 2.899855545
76 RY*(20)C1 s(0.10%)p99.99(98.75%)d12.12(1.15%) 0.000001502 - 0.431967184
77 RY*(21)C1 s(0.05%)p99.99(99.62%)d6.63(0.33%) 0.000001901 - 2.782315546
78 RY*(22)C1 s(1.56%)p1.70(2.66%)d61.25(95.78%) 0.000001364 - 3.454468653
79 RY*(1)C2 s(1.06%)p84.58(89.68%)d8.73(9.26%) 0.006323424 - 1.267686077
80 RY*(2)C2 s(0.02%)p99.99(99.45%)d26.03(0.53%) 0.002160083 - 1.335092446
81 RY*(3)C2 s(0.28%)p99.99(80.04%)d71.26(19.68%) 0.000958618 - 0.448439166
82 RY*(4)C2 s(41.36%)p0.13(5.46%)d1.29(53.18%) 0.000716485 - 1.823117142
83 RY*(5)C2 s(1.83%)p27.16(49.61%)d26.58(48.56%) 0.000689196 - 1.384347116
84 RY*(6)C2 s(0.03%)p7.47(0.23%)d99.99(99.74%) 0.000363372 - 3.014868436
85 RY*(7)C2 s(64.82%)p0.15(9.52%)d0.40(25.66%) 0.000184498 - 2.003268869
86 RY*(8)C2 s(34.80%)p0.09(3.23%)d1.78(61.97%) 0.000129018 - 1.444110836
87 RY*(9)C2 s(11.90%)p5.88(69.98%)d1.52(18.13%) 0.000053867 - 2.767484513
88 RY*(10)C2 s(1.85%)p41.96(77.63%)d11.09(20.52%) 0.000063313 - 2.549625015
89 RY*(11)C2 s(0.07%)p99.99(13.98%)d99.99(85.95%) 0.000024317 - 2.815171360
90 RY*(12)C2 s(12.50%)p1.18(14.82%)d5.81(72.68%) 0.000017439 - 2.747968589
91 RY*(13)C2 s(10.43%)p7.60(79.31%)d0.98(10.26%) 0.000007963 - 2.819236223
92 RY*(14)C2 s(4.83%)p10.09(48.73%)d9.62(46.44%) 0.000001570 - 2.176408797
93 RY*(15)C2 s(0.01%)p1.00(16.99%)d4.89(83.01%) 0.000001420 - 1.313332089
94 RY*(16)C2 s(0.09%)p24.87(2.19%)d99.99(97.72%) 0.000000545 - 2.910366076
95 RY*(17)C2 s(87.81%)p0.12(10.14%)d0.02(2.05%) 0.000000851 - 19.012746076
96 RY*(18)C2 s(0.00%)p1.00(0.55%)d99.99(99.44%) 0.000000909 - 1.439869248
97 RY*(19)C2 s(0.05%)p99.99(99.88%)d1.47(0.07%) 0.000000469 - 0.398582853
98 RY*(20)C2 s(0.06%)p99.99(99.42%)d8.40(0.52%) 0.000000075 - 2.779741998
99 RY*(21)C2 s(24.56%)p1.09(26.68%)d1.99(48.76%) 0.000001233 - 1.885632054
100 RY*(22)C2 s(1.78%)p1.48(2.64%)d53.77(95.59%) 0.000001957 - 3.488266735
101 RY*(1)C3 s(0.24%)p99.99(89.80%)d41.28(9.96%) 0.006542659 - 1.239894341
102 RY*(2)C3 s(0.24%)p99.99(99.48%)d1.16(0.28%) 0.002161945 - 1.318142176
103 RY*(3)C3 s(0.99%)p79.94(78.83%)d20.47(20.19%) 0.000876179 - 0.470773883
104 RY*(4)C3 s(54.08%)p0.13(7.08%)d0.72(38.84%) 0.000736794 - 1.808545623
105 RY*(5)C3 s(2.24%)p17.13(38.39%)d26.49(59.37%) 0.000553378 - 1.782250318
106 RY*(6)C3 s(0.10%)p10.48(1.06%)d99.99(98.84%) 0.000370934 - 2.899591466
107 RY*(7)C3 s(53.40%)p0.24(12.57%)d0.64(34.03%) 0.000176221 - 2.308462707
108 RY*(8)C3 s(16.07%)p0.32(5.11%)d4.91(78.82%) 0.000116326 - 2.003801451
109 RY*(9)C3 s(37.36%)p0.84(31.24%)d0.84(31.39%) 0.000069416 - 1.176114102
110 RY*(10)C3 s(0.22%)p99.99(75.44%)d99.99(24.34%) 0.000043307 - 3.047816171
111 RY*(11)C3 s(16.01%)p4.47(71.52%)d0.78(12.46%) 0.000012989 - 4.459467686
112 RY*(12)C3 s(2.07%)p12.52(25.96%)d34.72(71.96%) 0.000019577 - 2.915169950
113 RY*(13)C3 s(0.81%)p1.72(1.40%)d99.99(97.79%) 0.000010483 - 1.612881230
114 RY*(14)C3 s(12.44%)p1.61(20.05%)d5.43(67.51%) 0.000015285 - 2.469357487
115 RY*(15)C3 s(19.14%)p2.38(45.59%)d1.84(35.27%) 0.000017237 - 4.267697346
116 RY*(16)C3 s(72.00%)p0.29(21.16%)d0.09(6.84%) 0.000000413 - 15.170035136
117 RY*(17)C3 s(1.34%)p12.20(16.38%)d61.28(82.27%) 0.000004043 - 1.371577402
118 RY*(18)C3 s(0.48%)p5.03(2.41%)d99.99(97.11%) 0.000001342 - 2.911593203
119 RY*(19)C3 s(7.62%)p6.97(53.08%)d5.16(39.31%) 0.000003737 - 1.904148425
120 RY*(20)C3 s(1.81%)p53.39(96.58%)d0.89(1.61%) 0.000002384 - 0.543483331
121 RY*(21)C3 s(0.01%)p1.00(99.17%)d0.01(0.82%) 0.000008029 - 2.795863191
122 RY*(22)C3 s(1.44%)p5.47(7.87%)d63.07(90.69%) 0.000000889 - 3.389485316
123 RY*(1)C4 s(0.18%)p99.99(91.17%)d48.25(8.66%) 0.005658998 - 1.306289658
124 RY*(2)C4 s(0.17%)p99.99(94.00%)d33.43(5.82%) 0.002345080 - 1.312347685
125 RY*(3)C4 s(1.07%)p73.74(79.13%)d18.45(19.80%) 0.000932396 - 0.573092183
126 RY*(4)C4 s(43.97%)p0.25(10.83%)d1.03(45.20%) 0.000820266 - 1.665448601
127 RY*(5)C4 s(7.99%)p5.35(42.79%)d6.16(49.22%) 0.000568191 - 1.898762463
128 RY*(6)C4 s(2.09%)p3.52(7.35%)d43.30(90.56%) 0.000395970 - 2.698602012
129 RY*(7)C4 s(12.00%)p5.42(65.05%)d1.91(22.95%) 0.000241531 - 1.046390165
130 RY*(8)C4 s(34.40%)p0.35(12.09%)d1.56(53.51%) 0.000221016 - 1.388862135
131 RY*(9)C4 s(61.02%)p0.19(11.83%)d0.44(27.15%) 0.000143767 - 1.828744495
132 RY*(10)C4 s(5.83%)p9.83(57.27%)d6.33(36.90%) 0.000141680 - 1.162773423
133 RY*(11)C4 s(10.86%)p6.28(68.24%)d1.92(20.90%) 0.000073659 - 2.918630205
134 RY*(12)C4 s(11.31%)p3.23(36.51%)d4.61(52.18%) 0.000072672 - 1.899164457
135 RY*(13)C4 s(1.06%)p23.72(25.23%)d69.29(73.71%) 0.000029366 - 3.042527926
136 RY*(14)C4 s(3.15%)p20.59(64.94%)d10.12(31.91%) 0.000029257 - 1.987446556
137 RY*(15)C4 s(6.37%)p2.49(15.86%)d12.21(77.77%) 0.000021057 - 3.260048977
138 RY*(16)C4 s(1.56%)p17.33(27.12%)d45.58(71.32%) 0.000005480 - 1.885751677
139 RY*(17)C4 s(3.44%)p7.90(27.17%)d20.18(69.39%) 0.000004699 - 2.420229206
140 RY*(18)C4 s(0.89%)p5.60(4.98%)d99.99(94.13%) 0.000000905 - 2.794634323
141 RY*(19)C4 s(3.07%)p17.67(54.23%)d13.91(42.70%) 0.000003589 - 2.209540507
142 RY*(20)C4 s(89.08%)p0.07(6.35%)d0.05(4.58%) 0.000001974 - 19.281156546
143 RY*(21)C4 s(0.23%)p99.99(96.84%)d12.76(2.93%) 0.000000322 - 2.835827894
144 RY*(22)C4 s(0.37%)p3.19(1.19%)d99.99(98.43%) 0.000002291 - 3.508133060
145 RY*(1)C5 s(1.12%)p82.39(92.53%)d5.66(6.35%) 0.008051329 - 1.204208222
146 RY*(2)C5 s(1.58%)p56.34(89.18%)d5.84(9.24%) 0.006289537 - 1.215308506
147 RY*(3)C5 s(2.36%)p37.51(88.53%)d3.86(9.11%) 0.002197008 - 0.836063462
148 RY*(4)C5 s(2.98%)p9.02(26.91%)d23.50(70.11%) 0.001373788 - 2.475703879
149 RY*(5)C5 s(5.55%)p2.10(11.65%)d14.93(82.80%) 0.000864677 - 2.422358565
150 RY*(6)C5 s(24.17%)p0.45(10.87%)d2.69(64.96%) 0.000495200 - 1.476701565
151 RY*(7)C5 s(0.02%)p99.99(2.40%)d99.99(97.58%) 0.000477976 - 2.691224375
152 RY*(8)C5 s(61.06%)p0.28(17.10%)d0.36(21.84%) 0.000442490 - 1.481137915
153 RY*(9)C5 s(7.53%)p2.03(15.30%)d10.25(77.17%) 0.000339878 - 1.432930088
154 RY*(10)C5 s(48.43%)p0.33(15.76%)d0.74(35.80%) 0.000123084 - 3.881423240
155 RY*(11)C5 s(13.03%)p2.55(33.20%)d4.13(53.78%) 0.000106127 - 2.203690112
156 RY*(12)C5 s(5.69%)p4.39(24.95%)d12.19(69.36%) 0.000067010 - 2.917614408
157 RY*(13)C5 s(3.41%)p18.62(63.49%)d9.71(33.10%) 0.000064218 - 2.774568349
158 RY*(14)C5 s(2.23%)p38.13(85.13%)d5.66(12.63%) 0.000044495 - 2.962267160
159 RY*(15)C5 s(2.61%)p13.19(34.48%)d24.07(62.91%) 0.000033493 - 3.160410003
160 RY*(16)C5 s(13.71%)p1.68(23.01%)d4.62(63.29%) 0.000028692 - 2.406613852
161 RY*(17)C5 s(1.98%)p36.32(71.98%)d13.14(26.04%) 0.000012533 - 1.218441790
162 RY*(18)C5 s(8.45%)p8.38(70.81%)d2.45(20.74%) 0.000020031 - 1.632530386
163 RY*(19)C5 s(0.20%)p99.99(97.34%)d12.61(2.46%) 0.000000776 - 2.799925413
164 RY*(20)C5 s(0.02%)p99.99(7.56%)d99.99(92.42%) 0.000001061 - 1.534806094
165 RY*(21)C5 s(90.99%)p0.09(8.06%)d0.01(0.94%) 0.000000567 - 18.551366431
166 RY*(22)C5 s(2.96%)p3.33(9.88%)d29.41(87.16%) 0.000000774 - 3.205789568
167 RY*(1)C6 s(0.11%)p99.99(91.09%)d76.84(8.80%) 0.006137557 - 1.305067595
168 RY*(2)C6 s(0.18%)p99.99(95.93%)d22.13(3.90%) 0.002181508 - 1.111003219
169 RY*(3)C6 s(36.92%)p0.25(9.17%)d1.46(53.91%) 0.001122534 - 1.783869321
170 RY*(4)C6 s(0.56%)p99.99(75.71%)d42.68(23.73%) 0.000909252 - 0.617695531
171 RY*(5)C6 s(22.47%)p2.10(47.24%)d1.35(30.28%) 0.000600401 - 1.498449758
172 RY*(6)C6 s(1.10%)p6.98(7.68%)d82.84(91.22%) 0.000422184 - 2.478335473
173 RY*(7)C6 s(13.79%)p3.31(45.68%)d2.94(40.53%) 0.000349441 - 1.792915238
174 RY*(8)C6 s(18.85%)p1.90(35.76%)d2.41(45.38%) 0.000197291 - 2.244929945
175 RY*(9)C6 s(41.88%)p0.89(37.46%)d0.49(20.66%) 0.000090611 - 1.258995412
176 RY*(10)C6 s(2.11%)p33.73(71.14%)d12.68(26.75%) 0.000069685 - 0.818845085
177 RY*(11)C6 s(30.63%)p0.81(24.92%)d1.45(44.45%) 0.000060261 - 2.399345000
178 RY*(12)C6 s(5.09%)p7.35(37.44%)d11.29(57.47%) 0.000036544 - 3.264251606
179 RY*(13)C6 s(8.93%)p4.95(44.21%)d5.25(46.85%) 0.000038009 - 2.426131024
180 RY*(14)C6 s(3.46%)p13.43(46.53%)d14.44(50.01%) 0.000008468 - 2.989118118
181 RY*(15)C6 s(0.10%)p99.99(97.17%)d27.22(2.73%) 0.000001251 - 2.787412000
182 RY*(16)C6 s(0.13%)p99.99(25.40%)d99.99(74.46%) 0.000002883 - 1.580484403
183 RY*(17)C6 s(8.58%)p2.71(23.24%)d7.95(68.18%) 0.000005772 - 1.368284075
184 RY*(18)C6 s(1.79%)p1.44(2.57%)d53.44(95.64%) 0.000003157 - 3.092313987
185 RY*(19)C6 s(5.41%)p8.01(43.32%)d9.48(51.27%) 0.000008267 - 2.149815235
186 RY*(20)C6 s(9.65%)p2.75(26.57%)d6.61(63.78%) 0.000009089 - 2.928020300
187 RY*(21)C6 s(87.14%)p0.13(11.61%)d0.01(1.25%) 0.000002081 - 19.070434730
188 RY*(22)C6 s(1.24%)p0.24(0.30%)d79.17(98.45%) 0.000002046 - 3.550936302
189 RY*(1)H7 s(99.73%)p0.00(0.27%) 0.000775524 - 1.252082318
190 RY*(2)H7 s(0.07%)p99.99(99.93%) 0.000195810 - 1.934151185
191 RY*(3)H7 s(81.35%)p0.23(18.65%) 0.000152110 - 2.156521828
192 RY*(4)H7 s(18.60%)p4.38(81.40%) 0.000051019 - 2.538579033
193 RY*(5)H7 s(0.30%)p99.99(99.70%) 0.000047532 - 2.603708747
194 RY*(1)C8 s(1.60%)p58.94(94.05%)d2.73(4.35%) 0.007106485 - 0.956921182
195 RY*(2)C8 s(0.38%)p99.99(72.31%)d72.21(27.31%) 0.002129540 - 1.123031116
196 RY*(3)C8 s(22.65%)p1.53(34.77%)d1.88(42.58%) 0.001728444 - 1.226740851
197 RY*(4)C8 s(0.91%)p25.13(22.76%)d84.28(76.33%) 0.000749165 - 1.710145135
198 RY*(5)C8 s(2.93%)p13.99(41.01%)d19.13(56.06%) 0.000471046 - 1.817911442
199 RY*(6)C8 s(40.43%)p0.92(37.14%)d0.55(22.43%) 0.000363649 - 1.397772576
200 RY*(7)C8 s(10.96%)p3.99(43.74%)d4.13(45.30%) 0.000306931 - 1.193023377
201 RY*(8)C8 s(9.09%)p1.71(15.53%)d8.29(75.38%) 0.000250939 - 1.879533131
202 RY*(9)C8 s(41.13%)p0.93(38.28%)d0.50(20.59%) 0.000175364 - 1.371369015
203 RY*(10)C8 s(2.52%)p20.06(50.56%)d18.61(46.92%) 0.000118728 - 1.351562541
204 RY*(11)C8 s(27.74%)p1.11(30.73%)d1.50(41.53%) 0.000072266 - 1.978095995
205 RY*(12)C8 s(6.79%)p7.53(51.08%)d6.21(42.13%) 0.000061930 - 1.890362698
206 RY*(13)C8 s(2.61%)p17.30(45.21%)d19.97(52.18%) 0.000039690 - 2.294181521
207 RY*(14)C8 s(10.24%)p4.58(46.94%)d4.18(42.82%) 0.000037293 - 1.872939534
208 RY*(15)C8 s(4.34%)p9.12(39.61%)d12.91(56.05%) 0.000014054 - 3.216121157
209 RY*(16)C8 s(3.03%)p2.43(7.36%)d29.61(89.61%) 0.000003492 - 2.344200073
210 RY*(17)C8 s(0.42%)p60.34(25.40%)d99.99(74.18%) 0.000001099 - 2.397755681
211 RY*(18)C8 s(1.69%)p48.06(81.32%)d10.04(16.99%) 0.000001760 - 2.883272343
212 RY*(19)C8 s(94.62%)p0.02(1.99%)d0.04(3.39%) 0.000001839 - 21.695901548
213 RY*(20)C8 s(2.76%)p32.62(90.05%)d2.61(7.19%) 0.000002486 - 2.946479522
214 RY*(21)C8 s(5.85%)p4.26(24.91%)d11.83(69.24%) 0.000002756 - 2.524101582
215 RY*(22)C8 s(7.41%)p0.75(5.57%)d11.74(87.02%) 0.000005128 - 3.219204529
216 RY*(1)C9 s(1.01%)p86.12(87.09%)d11.77(11.90%) 0.003433250 - 0.986729481
217 RY*(2)C9 s(5.88%)p13.48(79.21%)d2.54(14.92%) 0.001990113 - 0.899539080
218 RY*(3)C9 s(11.01%)p7.40(81.51%)d0.68(7.48%) 0.000790936 - 1.122253929
219 RY*(4)C9 s(40.28%)p0.54(21.92%)d0.94(37.80%) 0.000272220 - 1.390243614
220 RY*(5)C9 s(14.16%)p1.66(23.47%)d4.41(62.37%) 0.000224398 - 1.089937036
221 RY*(6)C9 s(17.81%)p2.07(36.92%)d2.54(45.27%) 0.000177294 - 1.984402048
222 RY*(7)C9 s(3.01%)p15.12(45.50%)d17.12(51.49%) 0.000095307 - 1.697707036
223 RY*(8)C9 s(5.65%)p8.62(48.65%)d8.09(45.70%) 0.000072253 - 1.096204972
224 RY*(9)C9 s(14.13%)p2.28(32.17%)d3.80(53.69%) 0.000042522 - 1.042316880
225 RY*(10)C9 s(8.06%)p5.12(41.24%)d6.29(50.70%) 0.000025523 - 1.908601804
226 RY*(11)C9 s(2.69%)p19.46(52.39%)d16.68(44.92%) 0.000034259 - 1.644067595
227 RY*(12)C9 s(16.05%)p3.25(52.08%)d1.99(31.88%) 0.000020011 - 1.712479740
228 RY*(13)C9 s(0.64%)p75.38(48.42%)d79.31(50.94%) 0.000028319 - 1.733230864
229 RY*(14)C9 s(0.31%)p27.95(8.74%)d99.99(90.95%) 0.000002141 - 3.278147292
230 RY*(15)C9 s(31.31%)p1.43(44.68%)d0.77(24.02%) 0.000000490 - 1.131124550
231 RY*(16)C9 s(2.78%)p8.32(23.11%)d26.69(74.12%) 0.000000762 - 2.536182842
232 RY*(17)C9 s(19.33%)p1.42(27.39%)d2.76(53.29%) 0.000003264 - 1.755556740
233 RY*(18)C9 s(2.30%)p20.13(46.29%)d22.35(51.41%) 0.000003585 - 3.089996000
234 RY*(19)C9 s(2.67%)p29.04(77.49%)d7.44(19.84%) 0.000000936 - 2.549795115
235 RY*(20)C9 s(1.92%)p5.25(10.05%)d45.93(88.03%) 0.000002584 - 3.030158843
236 RY*(21)C9 s(98.34%)p0.01(1.21%)d0.00(0.45%) 0.000000259 - 22.557314902
237 RY*(22)C9 s(0.92%)p11.81(10.89%)d95.64(88.18%) 0.000000690 - 3.202377336
238 RY*(1)H10 s(76.88%)p0.30(23.12%) 0.000648268 - 1.086895260
239 RY*(2)H10 s(16.75%)p4.97(83.25%) 0.000199940 - 1.723998373
240 RY*(3)H10 s(93.77%)p0.07(6.23%) 0.000131086 - 2.163036798
241 RY*(4)H10 s(6.29%)p14.89(93.71%) 0.000052895 - 2.323624881
242 RY*(5)H10 s(6.35%)p14.76(93.65%) 0.000025574 - 2.738310497
243 RY*(1)H11 s(90.72%)p0.10(9.28%) 0.000725033 - 0.897249637
244 RY*(2)H11 s(7.84%)p11.76(92.16%) 0.000224160 - 1.859741019
245 RY*(3)H11 s(43.03%)p1.32(56.97%) 0.000124508 - 2.430141070
246 RY*(4)H11 s(54.59%)p0.83(45.41%) 0.000101793 - 2.178043649
247 RY*(5)H11 s(3.86%)p24.89(96.14%) 0.000041475 - 2.678147659
248 RY*(1)H12 s(95.62%)p0.05(4.38%) 0.000680879 - 1.324382271
249 RY*(2)H12 s(49.80%)p1.01(50.20%) 0.000195097 - 1.829346048
250 RY*(3)H12 s(36.88%)p1.71(63.12%) 0.000119342 - 2.313091436
251 RY*(4)H12 s(0.65%)p99.99(99.35%) 0.000075615 - 2.540885817
252 RY*(5)H12 s(17.09%)p4.85(82.91%) 0.000051066 - 2.502587142
253 RY*(1)H13 s(97.64%)p0.02(2.36%) 0.000723199 - 1.396779926
254 RY*(2)H13 s(0.94%)p99.99(99.06%) 0.000206126 - 1.956279715
255 RY*(3)H13 s(83.36%)p0.20(16.64%) 0.000141604 - 2.112519626
256 RY*(4)H13 s(10.47%)p8.56(89.53%) 0.000061139 - 2.563726676
257 RY*(5)H13 s(7.63%)p12.10(92.37%) 0.000040941 - 2.574129276
258 RY*(1)H14 s(98.77%)p0.01(1.23%) 0.000559819 - 1.167422339
259 RY*(2)H14 s(0.47%)p99.99(99.53%) 0.000202144 - 1.912026448
260 RY*(3)H14 s(92.28%)p0.08(7.72%) 0.000161142 - 2.138727555
261 RY*(4)H14 s(0.42%)p99.99(99.58%) 0.000052937 - 2.555111638
262 RY*(5)H14 s(8.11%)p11.33(91.89%) 0.000036148 - 2.657320006
263 RY*(1)H15 s(97.47%)p0.03(2.53%) 0.000449800 - 1.167014218
264 RY*(2)H15 s(0.16%)p99.99(99.84%) 0.000202767 - 1.908777390
265 RY*(3)H15 s(94.77%)p0.06(5.23%) 0.000158682 - 2.130780126
266 RY*(4)H15 s(0.02%)p99.99(99.98%) 0.000048821 - 2.542830139
267 RY*(5)H15 s(7.62%)p12.13(92.38%) 0.000032447 - 2.629327703
268 RY*(1)H16 s(98.86%)p0.01(1.14%) 0.000556878 - 1.129724081
269 RY*(2)H16 s(0.19%)p99.99(99.81%) 0.000203439 - 1.910177157
270 RY*(3)H16 s(92.08%)p0.09(7.92%) 0.000164319 - 2.137779251
271 RY*(4)H16 s(5.97%)p15.75(94.03%) 0.000046026 - 2.590534474
272 RY*(5)H16 s(2.94%)p33.04(97.06%) 0.000045476 - 2.608551895
273 RY*(1)H17 s(96.85%)p0.03(3.15%) 0.001263840 - 0.776372501
274 RY*(2)H17 s(26.83%)p2.73(73.17%) 0.000233366 - 1.910247394
275 RY*(3)H17 s(5.68%)p16.62(94.32%) 0.000131098 - 1.862123301
276 RY*(4)H17 s(66.42%)p0.51(33.58%) 0.000062204 - 2.225095998
277 RY*(5)H17 s(4.29%)p22.31(95.71%) 0.000012673 - 2.815594180
278 RY*(1)B18 s(16.32%)p4.64(75.71%)d0.49(7.97%) 0.001836878 - 0.981389228
279 RY*(2)B18 s(0.80%)p99.99(88.38%)d13.48(10.82%) 0.001101833 - 0.761572211
280 RY*(3)B18 s(52.17%)p0.64(33.39%)d0.28(14.44%) 0.000402546 - 0.907595654
281 RY*(4)B18 s(5.44%)p4.93(26.85%)d12.44(67.71%) 0.000251921 - 0.909202543
282 RY*(5)B18 s(10.13%)p4.39(44.52%)d4.48(45.35%) 0.000196304 - 1.668997870
283 RY*(6)B18 s(0.71%)p69.45(49.10%)d71.01(50.20%) 0.000108110 - 1.197059247
284 RY*(7)B18 s(2.80%)p11.38(31.89%)d23.30(65.30%) 0.000113500 - 0.901333372
285 RY*(8)B18 s(3.31%)p16.86(55.74%)d12.39(40.95%) 0.000066536 - 1.491315623
286 RY*(9)B18 s(5.50%)p8.03(44.13%)d9.16(50.38%) 0.000042549 - 0.777304446
287 RY*(10)B18 s(13.46%)p3.42(46.09%)d3.00(40.44%) 0.000044409 - 1.724635915
288 RY*(11)B18 s(25.92%)p2.34(60.57%)d0.52(13.52%) 0.000020999 - 0.800177785
289 RY*(12)B18 s(3.60%)p1.79(6.46%)d24.97(89.94%) 0.000013942 - 1.510544118
290 RY*(13)B18 s(1.89%)p4.72(8.91%)d47.21(89.20%) 0.000001514 - 2.291166086
291 RY*(14)B18 s(4.34%)p14.86(64.51%)d7.18(31.15%) 0.000001399 - 1.464997347
292 RY*(15)B18 s(94.34%)p0.02(1.61%)d0.04(4.05%) 0.000000363 - 12.448577513
293 RY*(16)B18 s(1.14%)p50.83(57.72%)d36.23(41.14%) 0.000001259 - 1.181967818
294 RY*(17)B18 s(0.58%)p99.99(70.89%)d49.48(28.53%) 0.000000660 - 1.395149775
295 RY*(18)B18 s(12.39%)p4.55(56.37%)d2.52(31.24%) 0.000002805 - 1.301532345
296 RY*(19)B18 s(1.61%)p5.24(8.42%)d56.00(89.97%) 0.000001230 - 2.102343051
297 RY*(20)B18 s(27.27%)p0.92(25.05%)d1.75(47.69%) 0.000005871 - 1.306057404
298 RY*(21)B18 s(1.96%)p5.37(10.54%)d44.57(87.49%) 0.000001895 - 2.225953131
299 RY*(22)B18 s(14.40%)p2.33(33.58%)d3.61(52.02%) 0.000006133 - 1.216093263
300 RY*(1)H19 s(98.02%)p0.02(1.98%) 0.000612355 - 0.613464863
301 RY*(2)H19 s(83.63%)p0.20(16.37%) 0.000088608 - 2.339278753
302 RY*(3)H19 s(10.65%)p8.39(89.35%) 0.000052410 - 1.982975220
303 RY*(4)H19 s(6.04%)p15.57(93.96%) 0.000019391 - 2.066855869
304 RY*(5)H19 s(1.72%)p57.06(98.28%) 0.000015825 - 2.474868111
305 RY*(1)H20 s(97.75%)p0.02(2.25%) 0.000648287 - 0.633883456
306 RY*(2)H20 s(47.79%)p1.09(52.21%) 0.000085197 - 2.116218744
307 RY*(3)H20 s(43.18%)p1.32(56.82%) 0.000052974 - 2.280563063
308 RY*(4)H20 s(10.23%)p8.77(89.77%) 0.000034597 - 2.247107477
309 RY*(5)H20 s(1.10%)p89.94(98.90%) 0.000013443 - 2.258861164

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 310, 311 1.978823632 - -0.709684670
2 BD(2)C1-C2 312, 313 1.657275164 - -0.262116229
3 BD(1)C1-C6 314, 315 1.977748325 - -0.710651214
4 BD(1)C1-H16 316, 317 1.979150273 - -0.526323742
5 BD(1)C2-C3 318, 319 1.979036900 - -0.707983528
6 BD(1)C2-H15 320, 321 1.979537484 - -0.526543859
7 BD(1)C3-C4 322, 323 1.978025532 - -0.710054017
8 BD(2)C3-C4 324, 325 1.664626034 - -0.261905988
9 BD(1)C3-H14 326, 327 1.979282820 - -0.524674245
10 BD(1)C4-C5 328, 329 1.971134772 - -0.703523723
11 BD(1)C4-H13 330, 331 1.977698857 - -0.525432070
12 BD(1)C5-C6 332, 333 1.970960112 - -0.704272367
13 BD(2)C5-C6 334, 335 1.645046649 - -0.262750619
14 BD(1)C5-C8 336, 337 1.976222578 - -0.679300697
15 BD(1)C6-H7 338, 339 1.978686994 - -0.528328270
16 BD(1)C8-C9 340, 341 1.971199161 - -0.686285361
17 BD(1)C8-H12 342, 343 1.974742210 - -0.540035061
18 BD(1)C9-H10 344, 345 1.972174832 - -0.514536721
19 BD(1)C9-H11 346, 347 1.976213235 - -0.518772179
20 BD(1)C9-B18 348, 349 1.652152787 - -0.383280837
21 BD(1)H17-B18 350, 351 1.627744504 - -0.357254377
22 BD(1)B18-H19 352, 353 1.932440840 - -0.366666674
23 BD(1)B18-H20 354, 355 1.938949675 - -0.368535295
24 CR(1)C1 356 1.999150648 - -10.041230959
25 CR(1)C2 357 1.999150952 - -10.041726944
26 CR(1)C3 358 1.999159340 - -10.041185175
27 CR(1)C4 359 1.999053472 - -10.039001535
28 CR(1)C5 360 1.998949361 - -10.051082602
29 CR(1)C6 361 1.999058078 - -10.041604623
30 CR(1)C8 362 1.999072313 - -10.094991409
31 CR(1)C9 363 1.999106819 - -10.030459422
32 CR(1)B18 364 1.999144877 - -6.603894616
33 LP*(1)C8 365 0.831606916 - -0.162947821
34 RY*(1)C1 366 0.006468855 - 1.247123474
35 RY*(2)C1 367 0.002187211 - 1.317317629
36 RY*(3)C1 368 0.000896806 - 0.444841805
37 RY*(4)C1 369 0.000745660 - 1.761883786
38 RY*(5)C1 370 0.000543729 - 1.775005614
39 RY*(6)C1 371 0.000373814 - 2.967951716
40 RY*(7)C1 372 0.000193490 - 2.256826519
41 RY*(8)C1 373 0.000116472 - 1.897949008
42 RY*(9)C1 374 0.000079639 - 1.603822742
43 RY*(10)C1 375 0.000054115 - 2.295386874
44 RY*(11)C1 376 0.000037910 - 2.641598658
45 RY*(12)C1 377 0.000012751 - 2.872000536
46 RY*(13)C1 378 0.000001033 - 1.594338624
47 RY*(14)C1 379 0.000009992 - 2.979028312
48 RY*(15)C1 380 0.000005889 - 1.281709424
49 RY*(16)C1 381 0.000000902 - 18.890082897
50 RY*(17)C1 382 0.000000691 - 1.865160092
51 RY*(18)C1 383 0.000000432 - 2.536603742
52 RY*(19)C1 384 0.000010113 - 2.899855545
53 RY*(20)C1 385 0.000001502 - 0.431967184
54 RY*(21)C1 386 0.000001901 - 2.782315546
55 RY*(22)C1 387 0.000001364 - 3.454468653
56 RY*(1)C2 388 0.006323424 - 1.267686077
57 RY*(2)C2 389 0.002160083 - 1.335092446
58 RY*(3)C2 390 0.000958618 - 0.448439166
59 RY*(4)C2 391 0.000716485 - 1.823117142
60 RY*(5)C2 392 0.000689196 - 1.384347116
61 RY*(6)C2 393 0.000363372 - 3.014868436
62 RY*(7)C2 394 0.000184498 - 2.003268869
63 RY*(8)C2 395 0.000129018 - 1.444110836
64 RY*(9)C2 396 0.000053867 - 2.767484513
65 RY*(10)C2 397 0.000063313 - 2.549625015
66 RY*(11)C2 398 0.000024317 - 2.815171360
67 RY*(12)C2 399 0.000017439 - 2.747968589
68 RY*(13)C2 400 0.000007963 - 2.819236223
69 RY*(14)C2 401 0.000001570 - 2.176408797
70 RY*(15)C2 402 0.000001420 - 1.313332089
71 RY*(16)C2 403 0.000000545 - 2.910366076
72 RY*(17)C2 404 0.000000851 - 19.012746076
73 RY*(18)C2 405 0.000000909 - 1.439869248
74 RY*(19)C2 406 0.000000469 - 0.398582853
75 RY*(20)C2 407 0.000000075 - 2.779741998
76 RY*(21)C2 408 0.000001233 - 1.885632054
77 RY*(22)C2 409 0.000001957 - 3.488266735
78 RY*(1)C3 410 0.006542659 - 1.239894341
79 RY*(2)C3 411 0.002161945 - 1.318142176
80 RY*(3)C3 412 0.000876179 - 0.470773883
81 RY*(4)C3 413 0.000736794 - 1.808545623
82 RY*(5)C3 414 0.000553378 - 1.782250318
83 RY*(6)C3 415 0.000370934 - 2.899591466
84 RY*(7)C3 416 0.000176221 - 2.308462707
85 RY*(8)C3 417 0.000116326 - 2.003801451
86 RY*(9)C3 418 0.000069416 - 1.176114102
87 RY*(10)C3 419 0.000043307 - 3.047816171
88 RY*(11)C3 420 0.000012989 - 4.459467686
89 RY*(12)C3 421 0.000019577 - 2.915169950
90 RY*(13)C3 422 0.000010483 - 1.612881230
91 RY*(14)C3 423 0.000015285 - 2.469357487
92 RY*(15)C3 424 0.000017237 - 4.267697346
93 RY*(16)C3 425 0.000000413 - 15.170035136
94 RY*(17)C3 426 0.000004043 - 1.371577402
95 RY*(18)C3 427 0.000001342 - 2.911593203
96 RY*(19)C3 428 0.000003737 - 1.904148425
97 RY*(20)C3 429 0.000002384 - 0.543483331
98 RY*(21)C3 430 0.000008029 - 2.795863191
99 RY*(22)C3 431 0.000000889 - 3.389485316
100 RY*(1)C4 432 0.005658998 - 1.306289658
101 RY*(2)C4 433 0.002345080 - 1.312347685
102 RY*(3)C4 434 0.000932396 - 0.573092183
103 RY*(4)C4 435 0.000820266 - 1.665448601
104 RY*(5)C4 436 0.000568191 - 1.898762463
105 RY*(6)C4 437 0.000395970 - 2.698602012
106 RY*(7)C4 438 0.000241531 - 1.046390165
107 RY*(8)C4 439 0.000221016 - 1.388862135
108 RY*(9)C4 440 0.000143767 - 1.828744495
109 RY*(10)C4 441 0.000141680 - 1.162773423
110 RY*(11)C4 442 0.000073659 - 2.918630205
111 RY*(12)C4 443 0.000072672 - 1.899164457
112 RY*(13)C4 444 0.000029366 - 3.042527926
113 RY*(14)C4 445 0.000029257 - 1.987446556
114 RY*(15)C4 446 0.000021057 - 3.260048977
115 RY*(16)C4 447 0.000005480 - 1.885751677
116 RY*(17)C4 448 0.000004699 - 2.420229206
117 RY*(18)C4 449 0.000000905 - 2.794634323
118 RY*(19)C4 450 0.000003589 - 2.209540507
119 RY*(20)C4 451 0.000001974 - 19.281156546
120 RY*(21)C4 452 0.000000322 - 2.835827894
121 RY*(22)C4 453 0.000002291 - 3.508133060
122 RY*(1)C5 454 0.008051329 - 1.204208222
123 RY*(2)C5 455 0.006289537 - 1.215308506
124 RY*(3)C5 456 0.002197008 - 0.836063462
125 RY*(4)C5 457 0.001373788 - 2.475703879
126 RY*(5)C5 458 0.000864677 - 2.422358565
127 RY*(6)C5 459 0.000495200 - 1.476701565
128 RY*(7)C5 460 0.000477976 - 2.691224375
129 RY*(8)C5 461 0.000442490 - 1.481137915
130 RY*(9)C5 462 0.000339878 - 1.432930088
131 RY*(10)C5 463 0.000123084 - 3.881423240
132 RY*(11)C5 464 0.000106127 - 2.203690112
133 RY*(12)C5 465 0.000067010 - 2.917614408
134 RY*(13)C5 466 0.000064218 - 2.774568349
135 RY*(14)C5 467 0.000044495 - 2.962267160
136 RY*(15)C5 468 0.000033493 - 3.160410003
137 RY*(16)C5 469 0.000028692 - 2.406613852
138 RY*(17)C5 470 0.000012533 - 1.218441790
139 RY*(18)C5 471 0.000020031 - 1.632530386
140 RY*(19)C5 472 0.000000776 - 2.799925413
141 RY*(20)C5 473 0.000001061 - 1.534806094
142 RY*(21)C5 474 0.000000567 - 18.551366431
143 RY*(22)C5 475 0.000000774 - 3.205789568
144 RY*(1)C6 476 0.006137557 - 1.305067595
145 RY*(2)C6 477 0.002181508 - 1.111003219
146 RY*(3)C6 478 0.001122534 - 1.783869321
147 RY*(4)C6 479 0.000909252 - 0.617695531
148 RY*(5)C6 480 0.000600401 - 1.498449758
149 RY*(6)C6 481 0.000422184 - 2.478335473
150 RY*(7)C6 482 0.000349441 - 1.792915238
151 RY*(8)C6 483 0.000197291 - 2.244929945
152 RY*(9)C6 484 0.000090611 - 1.258995412
153 RY*(10)C6 485 0.000069685 - 0.818845085
154 RY*(11)C6 486 0.000060261 - 2.399345000
155 RY*(12)C6 487 0.000036544 - 3.264251606
156 RY*(13)C6 488 0.000038009 - 2.426131024
157 RY*(14)C6 489 0.000008468 - 2.989118118
158 RY*(15)C6 490 0.000001251 - 2.787412000
159 RY*(16)C6 491 0.000002883 - 1.580484403
160 RY*(17)C6 492 0.000005772 - 1.368284075
161 RY*(18)C6 493 0.000003157 - 3.092313987
162 RY*(19)C6 494 0.000008267 - 2.149815235
163 RY*(20)C6 495 0.000009089 - 2.928020300
164 RY*(21)C6 496 0.000002081 - 19.070434730
165 RY*(22)C6 497 0.000002046 - 3.550936302
166 RY*(1)H7 498 0.000775524 - 1.252082318
167 RY*(2)H7 499 0.000195810 - 1.934151185
168 RY*(3)H7 500 0.000152110 - 2.156521828
169 RY*(4)H7 501 0.000051019 - 2.538579033
170 RY*(5)H7 502 0.000047532 - 2.603708747
171 RY*(1)C8 503 0.007106485 - 0.956921182
172 RY*(2)C8 504 0.002129540 - 1.123031116
173 RY*(3)C8 505 0.001728444 - 1.226740851
174 RY*(4)C8 506 0.000749165 - 1.710145135
175 RY*(5)C8 507 0.000471046 - 1.817911442
176 RY*(6)C8 508 0.000363649 - 1.397772576
177 RY*(7)C8 509 0.000306931 - 1.193023377
178 RY*(8)C8 510 0.000250939 - 1.879533131
179 RY*(9)C8 511 0.000175364 - 1.371369015
180 RY*(10)C8 512 0.000118728 - 1.351562541
181 RY*(11)C8 513 0.000072266 - 1.978095995
182 RY*(12)C8 514 0.000061930 - 1.890362698
183 RY*(13)C8 515 0.000039690 - 2.294181521
184 RY*(14)C8 516 0.000037293 - 1.872939534
185 RY*(15)C8 517 0.000014054 - 3.216121157
186 RY*(16)C8 518 0.000003492 - 2.344200073
187 RY*(17)C8 519 0.000001099 - 2.397755681
188 RY*(18)C8 520 0.000001760 - 2.883272343
189 RY*(19)C8 521 0.000001839 - 21.695901548
190 RY*(20)C8 522 0.000002486 - 2.946479522
191 RY*(21)C8 523 0.000002756 - 2.524101582
192 RY*(22)C8 524 0.000005128 - 3.219204529
193 RY*(1)C9 525 0.003433250 - 0.986729481
194 RY*(2)C9 526 0.001990113 - 0.899539080
195 RY*(3)C9 527 0.000790936 - 1.122253929
196 RY*(4)C9 528 0.000272220 - 1.390243614
197 RY*(5)C9 529 0.000224398 - 1.089937036
198 RY*(6)C9 530 0.000177294 - 1.984402048
199 RY*(7)C9 531 0.000095307 - 1.697707036
200 RY*(8)C9 532 0.000072253 - 1.096204972
201 RY*(9)C9 533 0.000042522 - 1.042316880
202 RY*(10)C9 534 0.000025523 - 1.908601804
203 RY*(11)C9 535 0.000034259 - 1.644067595
204 RY*(12)C9 536 0.000020011 - 1.712479740
205 RY*(13)C9 537 0.000028319 - 1.733230864
206 RY*(14)C9 538 0.000002141 - 3.278147292
207 RY*(15)C9 539 0.000000490 - 1.131124550
208 RY*(16)C9 540 0.000000762 - 2.536182842
209 RY*(17)C9 541 0.000003264 - 1.755556740
210 RY*(18)C9 542 0.000003585 - 3.089996000
211 RY*(19)C9 543 0.000000936 - 2.549795115
212 RY*(20)C9 544 0.000002584 - 3.030158843
213 RY*(21)C9 545 0.000000259 - 22.557314902
214 RY*(22)C9 546 0.000000690 - 3.202377336
215 RY*(1)H10 547 0.000648268 - 1.086895260
216 RY*(2)H10 548 0.000199940 - 1.723998373
217 RY*(3)H10 549 0.000131086 - 2.163036798
218 RY*(4)H10 550 0.000052895 - 2.323624881
219 RY*(5)H10 551 0.000025574 - 2.738310497
220 RY*(1)H11 552 0.000725033 - 0.897249637
221 RY*(2)H11 553 0.000224160 - 1.859741019
222 RY*(3)H11 554 0.000124508 - 2.430141070
223 RY*(4)H11 555 0.000101793 - 2.178043649
224 RY*(5)H11 556 0.000041475 - 2.678147659
225 RY*(1)H12 557 0.000680879 - 1.324382271
226 RY*(2)H12 558 0.000195097 - 1.829346048
227 RY*(3)H12 559 0.000119342 - 2.313091436
228 RY*(4)H12 560 0.000075615 - 2.540885817
229 RY*(5)H12 561 0.000051066 - 2.502587142
230 RY*(1)H13 562 0.000723199 - 1.396779926
231 RY*(2)H13 563 0.000206126 - 1.956279715
232 RY*(3)H13 564 0.000141604 - 2.112519626
233 RY*(4)H13 565 0.000061139 - 2.563726676
234 RY*(5)H13 566 0.000040941 - 2.574129276
235 RY*(1)H14 567 0.000559819 - 1.167422339
236 RY*(2)H14 568 0.000202144 - 1.912026448
237 RY*(3)H14 569 0.000161142 - 2.138727555
238 RY*(4)H14 570 0.000052937 - 2.555111638
239 RY*(5)H14 571 0.000036148 - 2.657320006
240 RY*(1)H15 572 0.000449800 - 1.167014218
241 RY*(2)H15 573 0.000202767 - 1.908777390
242 RY*(3)H15 574 0.000158682 - 2.130780126
243 RY*(4)H15 575 0.000048821 - 2.542830139
244 RY*(5)H15 576 0.000032447 - 2.629327703
245 RY*(1)H16 577 0.000556878 - 1.129724081
246 RY*(2)H16 578 0.000203439 - 1.910177157
247 RY*(3)H16 579 0.000164319 - 2.137779251
248 RY*(4)H16 580 0.000046026 - 2.590534474
249 RY*(5)H16 581 0.000045476 - 2.608551895
250 RY*(1)H17 582 0.001263840 - 0.776372501
251 RY*(2)H17 583 0.000233366 - 1.910247394
252 RY*(3)H17 584 0.000131098 - 1.862123301
253 RY*(4)H17 585 0.000062204 - 2.225095998
254 RY*(5)H17 586 0.000012673 - 2.815594180
255 RY*(1)B18 587 0.001836878 - 0.981389228
256 RY*(2)B18 588 0.001101833 - 0.761572211
257 RY*(3)B18 589 0.000402546 - 0.907595654
258 RY*(4)B18 590 0.000251921 - 0.909202543
259 RY*(5)B18 591 0.000196304 - 1.668997870
260 RY*(6)B18 592 0.000108110 - 1.197059247
261 RY*(7)B18 593 0.000113500 - 0.901333372
262 RY*(8)B18 594 0.000066536 - 1.491315623
263 RY*(9)B18 595 0.000042549 - 0.777304446
264 RY*(10)B18 596 0.000044409 - 1.724635915
265 RY*(11)B18 597 0.000020999 - 0.800177785
266 RY*(12)B18 598 0.000013942 - 1.510544118
267 RY*(13)B18 599 0.000001514 - 2.291166086
268 RY*(14)B18 600 0.000001399 - 1.464997347
269 RY*(15)B18 601 0.000000363 - 12.448577513
270 RY*(16)B18 602 0.000001259 - 1.181967818
271 RY*(17)B18 603 0.000000660 - 1.395149775
272 RY*(18)B18 604 0.000002805 - 1.301532345
273 RY*(19)B18 605 0.000001230 - 2.102343051
274 RY*(20)B18 606 0.000005871 - 1.306057404
275 RY*(21)B18 607 0.000001895 - 2.225953131
276 RY*(22)B18 608 0.000006133 - 1.216093263
277 RY*(1)H19 609 0.000612355 - 0.613464863
278 RY*(2)H19 610 0.000088608 - 2.339278753
279 RY*(3)H19 611 0.000052410 - 1.982975220
280 RY*(4)H19 612 0.000019391 - 2.066855869
281 RY*(5)H19 613 0.000015825 - 2.474868111
282 RY*(1)H20 614 0.000648287 - 0.633883456
283 RY*(2)H20 615 0.000085197 - 2.116218744
284 RY*(3)H20 616 0.000052974 - 2.280563063
285 RY*(4)H20 617 0.000034597 - 2.247107477
286 RY*(5)H20 618 0.000013443 - 2.258861164
287 BD*(1)C1-C2 0.016163549 - 0.562981716
288 BD*(2)C1-C2 0.325365929 - 0.019806138
289 BD*(1)C1-C6 0.014698541 - 0.561999912
290 BD*(1)C1-H16 0.013801439 - 0.424221835
291 BD*(1)C2-C3 0.016261096 - 0.560293155
292 BD*(1)C2-H15 0.013876043 - 0.426394285
293 BD*(1)C3-C4 0.014708766 - 0.567505382
294 BD*(2)C3-C4 0.307466183 - 0.022391253
295 BD*(1)C3-H14 0.013922098 - 0.424990355
296 BD*(1)C4-C5 0.025961550 - 0.552218852
297 BD*(1)C4-H13 0.014040604 - 0.430521645
298 BD*(1)C5-C6 0.022625149 - 0.551289081
299 BD*(2)C5-C6 0.365853392 - 0.019729371
300 BD*(1)C5-C8 0.031042292 - 0.434201301
301 BD*(1)C6-H7 0.014320404 - 0.417568009
302 BD*(1)C8-C9 0.023919707 - 0.463730032
303 BD*(1)C8-H12 0.019534433 - 0.418357684
304 BD*(1)C9-H10 0.012522753 - 0.419758714
305 BD*(1)C9-H11 0.014073661 - 0.418200004
306 BD*(1)C9-B18 0.014433155 - 0.268900837
307 BD*(1)H17-B18 0.011315553 - 0.355419845
308 BD*(1)B18-H19 0.007983141 - 0.403952390
309 BD*(1)B18-H20 0.006462037 - 0.402304499

Quote

DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE