WebMO Job Summary

146443: C9H12 isopropylbenzene Cs, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C9H12
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -350.295085414 Hartree
Dipole Moment 0.3851 Debye
Server class (147428)
CPU time 200.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.3620371 0.11214548633
b 1.0767289 0.03591581013
c 0.9909744 0.03305534791

Partial Charges

Atom Symbol Charge
1 C 0.191316  
2 C -0.463674  
3 H 0.120402  
4 H 0.117239  
5 H 0.115230  
6 C -0.463674  
7 H 0.120402  
8 H 0.115230  
9 H 0.117239  
10 C 0.671996  
11 C -0.282680  
12 C -0.190286  
13 C -0.048143  
14 C -0.162116  
15 C -0.415466  
16 H 0.077668  
17 H 0.081945  
18 H 0.080301  
19 H 0.081703  
20 H 0.081132  
21 H 0.054237  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.18106
2 - 2 - -10.17874
3 - 2 - -10.17303
4 - 2 - -10.17265
5 - 2 - -10.17087
6 - 2 - -10.17068
7 - 2 - -10.17045
8 - 2 - -10.16002
9 - 2 - -10.16001
10 - 2 - -0.86271
11 - 2 - -0.80474
12 - 2 - -0.74777
13 - 2 - -0.73348
14 - 2 - -0.68758
15 - 2 - -0.62378
16 - 2 - -0.60691
17 - 2 - -0.56654
18 - 2 - -0.51458
19 - 2 - -0.47373
20 - 2 - -0.4572
21 - 2 - -0.43812
22 - 2 - -0.43191
23 - 2 - -0.42019
24 - 2 - -0.41811
25 - 2 - -0.39063
26 - 2 - -0.38132
27 - 2 - -0.3651
28 - 2 - -0.35316
29 - 2 - -0.34411
30 - 2 - -0.32995
31 - 2 - -0.32761
32 - 2 - -0.25608
33 - 2 - -0.24779
34 - 0 - -0.01461
35 - 0 - -0.01146
36 - 0 - -0.00023
37 - 0 - 0.01398
38 - 0 - 0.0171
39 - 0 - 0.02871
40 - 0 - 0.03778
41 - 0 - 0.03893
42 - 0 - 0.04711
43 - 0 - 0.05944
44 - 0 - 0.0626
45 - 0 - 0.06684
46 - 0 - 0.0692
47 - 0 - 0.07176
48 - 0 - 0.09361
49 - 0 - 0.09811
50 - 0 - 0.10118
51 - 0 - 0.10522
52 - 0 - 0.10528
53 - 0 - 0.10971
54 - 0 - 0.12547
55 - 0 - 0.12745
56 - 0 - 0.14567
57 - 0 - 0.14581
58 - 0 - 0.15294
59 - 0 - 0.15343
60 - 0 - 0.16007
61 - 0 - 0.16177
62 - 0 - 0.17303
63 - 0 - 0.17585
64 - 0 - 0.17919
65 - 0 - 0.19552
66 - 0 - 0.20073
67 - 0 - 0.20105
68 - 0 - 0.20699
69 - 0 - 0.21004
70 - 0 - 0.21516
71 - 0 - 0.21895
72 - 0 - 0.22208
73 - 0 - 0.22578
74 - 0 - 0.23049
75 - 0 - 0.23172
76 - 0 - 0.23853
77 - 0 - 0.24644
78 - 0 - 0.24961
79 - 0 - 0.25396
80 - 0 - 0.25744
81 - 0 - 0.26941
82 - 0 - 0.27524
83 - 0 - 0.2824
84 - 0 - 0.29799
85 - 0 - 0.2982
86 - 0 - 0.30821
87 - 0 - 0.32507
88 - 0 - 0.33341
89 - 0 - 0.34916
90 - 0 - 0.35506
91 - 0 - 0.3962
92 - 0 - 0.40399
93 - 0 - 0.42054
94 - 0 - 0.42883
95 - 0 - 0.4574
96 - 0 - 0.48395
97 - 0 - 0.4862
98 - 0 - 0.49032
99 - 0 - 0.50678
100 - 0 - 0.51112
101 - 0 - 0.51416
102 - 0 - 0.522
103 - 0 - 0.52642
104 - 0 - 0.54017
105 - 0 - 0.54041
106 - 0 - 0.54467
107 - 0 - 0.56729
108 - 0 - 0.58133
109 - 0 - 0.58486
110 - 0 - 0.58736
111 - 0 - 0.61783
112 - 0 - 0.62247
113 - 0 - 0.62548
114 - 0 - 0.62646
115 - 0 - 0.63433
116 - 0 - 0.64497
117 - 0 - 0.6492
118 - 0 - 0.65068
119 - 0 - 0.65889
120 - 0 - 0.67134
121 - 0 - 0.67515
122 - 0 - 0.68481
123 - 0 - 0.68801
124 - 0 - 0.69323
125 - 0 - 0.70211
126 - 0 - 0.72545
127 - 0 - 0.72769
128 - 0 - 0.74923
129 - 0 - 0.75655
130 - 0 - 0.76847
131 - 0 - 0.78283
132 - 0 - 0.78299
133 - 0 - 0.8026
134 - 0 - 0.80955
135 - 0 - 0.81237
136 - 0 - 0.82255
137 - 0 - 0.82704
138 - 0 - 0.83556
139 - 0 - 0.8495
140 - 0 - 0.85642
141 - 0 - 0.86261
142 - 0 - 0.88382
143 - 0 - 0.89917
144 - 0 - 0.91361
145 - 0 - 0.93548
146 - 0 - 0.95075
147 - 0 - 1.0205
148 - 0 - 1.02644
149 - 0 - 1.03069
150 - 0 - 1.06397
151 - 0 - 1.07116
152 - 0 - 1.09356
153 - 0 - 1.11071
154 - 0 - 1.15546
155 - 0 - 1.16453
156 - 0 - 1.17832
157 - 0 - 1.18818
158 - 0 - 1.20744
159 - 0 - 1.23506
160 - 0 - 1.24171
161 - 0 - 1.24436
162 - 0 - 1.26798
163 - 0 - 1.28558
164 - 0 - 1.30283
165 - 0 - 1.31298
166 - 0 - 1.31974
167 - 0 - 1.33203
168 - 0 - 1.33346
169 - 0 - 1.35002
170 - 0 - 1.37859
171 - 0 - 1.38329
172 - 0 - 1.39342
173 - 0 - 1.42231
174 - 0 - 1.4572
175 - 0 - 1.46946
176 - 0 - 1.48892
177 - 0 - 1.49007
178 - 0 - 1.50346
179 - 0 - 1.52966
180 - 0 - 1.54656
181 - 0 - 1.58181
182 - 0 - 1.58932
183 - 0 - 1.63426
184 - 0 - 1.63577
185 - 0 - 1.64058
186 - 0 - 1.69026
187 - 0 - 1.73109
188 - 0 - 1.77361
189 - 0 - 1.78603
190 - 0 - 1.8147
191 - 0 - 1.81523
192 - 0 - 1.86897
193 - 0 - 1.87216
194 - 0 - 1.90804
195 - 0 - 1.93181
196 - 0 - 1.94321
197 - 0 - 2.00861
198 - 0 - 2.04756
199 - 0 - 2.07424
200 - 0 - 2.07719
201 - 0 - 2.18392
202 - 0 - 2.19752
203 - 0 - 2.19916
204 - 0 - 2.23575
205 - 0 - 2.24016
206 - 0 - 2.29434
207 - 0 - 2.29718
208 - 0 - 2.3237
209 - 0 - 2.3401
210 - 0 - 2.3461
211 - 0 - 2.35657
212 - 0 - 2.38475
213 - 0 - 2.40434
214 - 0 - 2.41482
215 - 0 - 2.47535
216 - 0 - 2.51838
217 - 0 - 2.55544
218 - 0 - 2.59525
219 - 0 - 2.64395
220 - 0 - 2.65957
221 - 0 - 2.66868
222 - 0 - 2.67028
223 - 0 - 2.7019
224 - 0 - 2.73151
225 - 0 - 2.73648
226 - 0 - 2.75702
227 - 0 - 2.77119
228 - 0 - 2.7757
229 - 0 - 2.79502
230 - 0 - 2.81267
231 - 0 - 2.84824
232 - 0 - 2.85071
233 - 0 - 2.87256
234 - 0 - 2.89393
235 - 0 - 2.89845
236 - 0 - 2.92084
237 - 0 - 2.9419
238 - 0 - 2.99348
239 - 0 - 3.02239
240 - 0 - 3.0607
241 - 0 - 3.08348
242 - 0 - 3.12143
243 - 0 - 3.14492
244 - 0 - 3.14896
245 - 0 - 3.1927
246 - 0 - 3.20006
247 - 0 - 3.22968
248 - 0 - 3.24313
249 - 0 - 3.25578
250 - 0 - 3.27665
251 - 0 - 3.29553
252 - 0 - 3.2998
253 - 0 - 3.3133
254 - 0 - 3.32513
255 - 0 - 3.33332
256 - 0 - 3.37085
257 - 0 - 3.39065
258 - 0 - 3.40192
259 - 0 - 3.41205
260 - 0 - 3.45975
261 - 0 - 3.47248
262 - 0 - 3.49581
263 - 0 - 3.50164
264 - 0 - 3.53009
265 - 0 - 3.53447
266 - 0 - 3.55995
267 - 0 - 3.56605
268 - 0 - 3.57856
269 - 0 - 3.5951
270 - 0 - 3.59811
271 - 0 - 3.60032
272 - 0 - 3.62847
273 - 0 - 3.6382
274 - 0 - 3.66376
275 - 0 - 3.68058
276 - 0 - 3.6904
277 - 0 - 3.69561
278 - 0 - 3.74239
279 - 0 - 3.75544
280 - 0 - 3.75652
281 - 0 - 3.77513
282 - 0 - 3.80651
283 - 0 - 3.82599
284 - 0 - 3.85799
285 - 0 - 3.88289
286 - 0 - 3.89154
287 - 0 - 3.93758
288 - 0 - 3.95417
289 - 0 - 3.95823
290 - 0 - 3.97735
291 - 0 - 4.04731
292 - 0 - 4.10026
293 - 0 - 4.13597
294 - 0 - 4.21574
295 - 0 - 4.24045
296 - 0 - 4.26183
297 - 0 - 4.30041
298 - 0 - 4.32268
299 - 0 - 4.46287
300 - 0 - 4.49711
301 - 0 - 4.55058
302 - 0 - 4.59005
303 - 0 - 4.6748
304 - 0 - 4.83633
305 - 0 - 4.89657
306 - 0 - 5.304
307 - 0 - 23.66399
308 - 0 - 23.88071
309 - 0 - 24.00971
310 - 0 - 24.028
311 - 0 - 24.03872
312 - 0 - 24.0562
313 - 0 - 24.10869
314 - 0 - 24.12635
315 - 0 - 24.181
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.23911  
2 C -0.55950  
3 H 0.20355  
4 H 0.19340  
5 H 0.19761  
6 C -0.55950  
7 H 0.20355  
8 H 0.19761  
9 H 0.19340  
10 C -0.02104  
11 C -0.20651  
12 C -0.19604  
13 C -0.21247  
14 C -0.19651  
15 C -0.20367  
16 H 0.20129  
17 H 0.20370  
18 H 0.20418  
19 H 0.20317  
20 H 0.20153  
21 H 0.19136  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999189694 - -10.039492807
2 C1 Val(2S) 0.964130741 - -0.206317168
3 C1 Ryd(3S) 0.000964024 - 1.146379478
4 C1 Ryd(4S) 0.000163601 - 1.315874382
5 C1 Ryd(5S) 0.000004587 - 22.909880192
6 C1 Val(2p) 1.161690510 - -0.087493806
7 C1 Ryd(3p) 0.006602899 - 0.790919459
8 C1 Ryd(4p) 0.000191325 - 1.298050069
9 C1 Ryd(5p) 0.000031449 - 2.723793069
10 C1 Val(2p) 1.043971904 - -0.078001653
11 C1 Ryd(3p) 0.001923104 - 0.726610262
12 C1 Ryd(4p) 0.000344052 - 1.185180746
13 C1 Ryd(5p) 0.000066265 - 2.691152718
14 C1 Val(2p) 1.052387555 - -0.088427163
15 C1 Ryd(3p) 0.001405741 - 0.700045481
16 C1 Ryd(4p) 0.000470399 - 1.181514194
17 C1 Ryd(5p) 0.000054289 - 2.456165650
18 C1 Ryd(3d) 0.000550060 - 1.933687315
19 C1 Ryd(4d) 0.000266224 - 2.959085697
20 C1 Ryd(3d) 0.000444095 - 1.885775307
21 C1 Ryd(4d) 0.000210389 - 2.828261225
22 C1 Ryd(3d) 0.000703266 - 1.900330839
23 C1 Ryd(4d) 0.000173321 - 3.126078560
24 C1 Ryd(3d) 0.001606367 - 2.008099030
25 C1 Ryd(4d) 0.000191440 - 3.196325440
26 C1 Ryd(3d) 0.001089123 - 1.937409187
27 C1 Ryd(4d) 0.000286314 - 3.172783722
28 C2 Cor(1S) 1.999335552 - -10.017200869
29 C2 Val(2S) 1.082116536 - -0.242483048
30 C2 Ryd(4S) 0.000432080 - 1.010600209
31 C2 Ryd(3S) 0.000128234 - 0.808509557
32 C2 Ryd(5S) 0.000001487 - 23.062154662
33 C2 Val(2p) 1.188878943 - -0.086652001
34 C2 Ryd(4p) 0.000976803 - 0.556021851
35 C2 Ryd(3p) 0.000066460 - 0.265346858
36 C2 Ryd(5p) 0.000036076 - 3.209966560
37 C2 Val(2p) 1.169117784 - -0.085280932
38 C2 Ryd(4p) 0.001942110 - 0.620350617
39 C2 Ryd(3p) 0.000193931 - 0.260841823
40 C2 Ryd(5p) 0.000026281 - 3.270301744
41 C2 Val(2p) 1.109024735 - -0.083706480
42 C2 Ryd(4p) 0.001845958 - 0.554206932
43 C2 Ryd(3p) 0.000343788 - 0.253262446
44 C2 Ryd(5p) 0.000054051 - 3.234376947
45 C2 Ryd(3d) 0.000635498 - 1.712397415
46 C2 Ryd(4d) 0.000028173 - 2.866604510
47 C2 Ryd(3d) 0.000489772 - 1.713318088
48 C2 Ryd(4d) 0.000093673 - 2.837579701
49 C2 Ryd(3d) 0.001009166 - 1.823059271
50 C2 Ryd(4d) 0.000038968 - 3.040126530
51 C2 Ryd(3d) 0.001457012 - 1.856165748
52 C2 Ryd(4d) 0.000036697 - 3.087098280
53 C2 Ryd(3d) 0.001115160 - 1.850739777
54 C2 Ryd(4d) 0.000078983 - 3.066901254
55 H3 Val(1S) 0.795390572 - 0.044497568
56 H3 Ryd(2S) 0.000467811 - 0.728181462
57 H3 Ryd(3S) 0.000110439 - 2.141633234
58 H3 Ryd(2p) 0.000118024 - 2.088040866
59 H3 Ryd(2p) 0.000133564 - 2.219468627
60 H3 Ryd(2p) 0.000226081 - 2.641665774
61 H4 Val(1S) 0.805188221 - 0.036631604
62 H4 Ryd(2S) 0.000808797 - 0.809486383
63 H4 Ryd(3S) 0.000091264 - 2.067480366
64 H4 Ryd(2p) 0.000258355 - 2.814366199
65 H4 Ryd(2p) 0.000121528 - 2.027802853
66 H4 Ryd(2p) 0.000131497 - 2.079084504
67 H5 Val(1S) 0.801146314 - 0.037898648
68 H5 Ryd(2S) 0.000679841 - 0.668699015
69 H5 Ryd(3S) 0.000111651 - 2.159016971
70 H5 Ryd(2p) 0.000099052 - 2.110486090
71 H5 Ryd(2p) 0.000238991 - 2.744127739
72 H5 Ryd(2p) 0.000112799 - 2.095714047
73 C6 Cor(1S) 1.999335552 - -10.017200869
74 C6 Val(2S) 1.082116536 - -0.242483048
75 C6 Ryd(4S) 0.000432080 - 1.010600209
76 C6 Ryd(3S) 0.000128234 - 0.808509575
77 C6 Ryd(5S) 0.000001487 - 23.062154644
78 C6 Val(2p) 1.188878943 - -0.086652001
79 C6 Ryd(4p) 0.000976803 - 0.556021851
80 C6 Ryd(3p) 0.000066460 - 0.265346858
81 C6 Ryd(5p) 0.000036076 - 3.209966560
82 C6 Val(2p) 1.169117784 - -0.085280932
83 C6 Ryd(4p) 0.001942110 - 0.620350617
84 C6 Ryd(3p) 0.000193931 - 0.260841823
85 C6 Ryd(5p) 0.000026281 - 3.270301744
86 C6 Val(2p) 1.109024735 - -0.083706480
87 C6 Ryd(4p) 0.001845958 - 0.554206932
88 C6 Ryd(3p) 0.000343788 - 0.253262446
89 C6 Ryd(5p) 0.000054051 - 3.234376948
90 C6 Ryd(3d) 0.000635498 - 1.712397415
91 C6 Ryd(4d) 0.000028173 - 2.866604510
92 C6 Ryd(3d) 0.000489772 - 1.713318088
93 C6 Ryd(4d) 0.000093673 - 2.837579701
94 C6 Ryd(3d) 0.001009166 - 1.823059271
95 C6 Ryd(4d) 0.000038968 - 3.040126530
96 C6 Ryd(3d) 0.001457012 - 1.856165748
97 C6 Ryd(4d) 0.000036697 - 3.087098280
98 C6 Ryd(3d) 0.001115160 - 1.850739777
99 C6 Ryd(4d) 0.000078983 - 3.066901254
100 H7 Val(1S) 0.795390572 - 0.044497568
101 H7 Ryd(2S) 0.000467811 - 0.728181462
102 H7 Ryd(3S) 0.000110439 - 2.141633234
103 H7 Ryd(2p) 0.000118024 - 2.088040866
104 H7 Ryd(2p) 0.000133564 - 2.219468627
105 H7 Ryd(2p) 0.000226081 - 2.641665774
106 H8 Val(1S) 0.801146314 - 0.037898648
107 H8 Ryd(2S) 0.000679841 - 0.668699015
108 H8 Ryd(3S) 0.000111651 - 2.159016971
109 H8 Ryd(2p) 0.000099052 - 2.110486090
110 H8 Ryd(2p) 0.000238991 - 2.744127739
111 H8 Ryd(2p) 0.000112799 - 2.095714047
112 H9 Val(1S) 0.805188221 - 0.036631604
113 H9 Ryd(2S) 0.000808797 - 0.809486383
114 H9 Ryd(3S) 0.000091264 - 2.067480366
115 H9 Ryd(2p) 0.000258355 - 2.814366199
116 H9 Ryd(2p) 0.000121528 - 2.027802853
117 H9 Ryd(2p) 0.000131497 - 2.079084504
118 C10 Cor(1S) 1.998991213 - -10.028759478
119 C10 Val(2S) 0.881934517 - -0.129102840
120 C10 Ryd(3S) 0.001503438 - 1.018743648
121 C10 Ryd(4S) 0.000145133 - 1.884106293
122 C10 Ryd(5S) 0.000008537 - 21.176205790
123 C10 Val(2p) 1.078139747 - -0.050829108
124 C10 Ryd(4p) 0.003973274 - 1.017090399
125 C10 Ryd(3p) 0.000185230 - 0.735906108
126 C10 Ryd(5p) 0.000178473 - 3.543540401
127 C10 Val(2p) 1.058183152 - -0.046832380
128 C10 Ryd(4p) 0.007537296 - 1.209071114
129 C10 Ryd(3p) 0.000233159 - 0.792009200
130 C10 Ryd(5p) 0.000087799 - 3.549459977
131 C10 Val(2p) 0.980889138 - -0.095833796
132 C10 Ryd(3p) 0.003388543 - 0.620732750
133 C10 Ryd(4p) 0.000368054 - 0.622043369
134 C10 Ryd(5p) 0.000029979 - 2.746547558
135 C10 Ryd(3d) 0.000761084 - 2.089137810
136 C10 Ryd(4d) 0.000842951 - 3.750008763
137 C10 Ryd(3d) 0.000111964 - 1.229711733
138 C10 Ryd(4d) 0.000325476 - 3.402842888
139 C10 Ryd(3d) 0.000352970 - 1.254843650
140 C10 Ryd(4d) 0.000215682 - 3.527399262
141 C10 Ryd(3d) 0.000732535 - 2.068332136
142 C10 Ryd(4d) 0.000806034 - 3.698317871
143 C10 Ryd(3d) 0.001060366 - 1.733089310
144 C10 Ryd(4d) 0.000054123 - 3.566389233
145 C11 Cor(1S) 1.999025588 - -10.020345176
146 C11 Val(2S) 0.937048256 - -0.151260855
147 C11 Ryd(4S) 0.001257580 - 1.144131714
148 C11 Ryd(3S) 0.000123615 - 0.794940023
149 C11 Ryd(5S) 0.000015035 - 21.795513213
150 C11 Val(2p) 1.121671197 - -0.047316237
151 C11 Ryd(4p) 0.005012745 - 0.919450764
152 C11 Ryd(3p) 0.000335172 - 0.533826164
153 C11 Ryd(5p) 0.000128221 - 3.470516939
154 C11 Val(2p) 1.124203059 - -0.051973365
155 C11 Ryd(4p) 0.005056027 - 1.119412375
156 C11 Ryd(3p) 0.000293948 - 0.460674232
157 C11 Ryd(5p) 0.000119872 - 3.524697565
158 C11 Val(2p) 1.006065653 - -0.105496191
159 C11 Ryd(4p) 0.000889457 - 0.551132440
160 C11 Ryd(3p) 0.000357459 - 0.407045661
161 C11 Ryd(5p) 0.000026392 - 2.810711644
162 C11 Ryd(3d) 0.000742022 - 2.199573717
163 C11 Ryd(4d) 0.000871600 - 3.673862459
164 C11 Ryd(3d) 0.000323340 - 1.417866705
165 C11 Ryd(4d) 0.000055175 - 3.066014670
166 C11 Ryd(3d) 0.000222219 - 1.386724389
167 C11 Ryd(4d) 0.000119938 - 3.042978201
168 C11 Ryd(3d) 0.000800654 - 2.070063643
169 C11 Ryd(4d) 0.000371580 - 3.597369411
170 C11 Ryd(3d) 0.001319847 - 1.802107054
171 C11 Ryd(4d) 0.000055891 - 3.327496845
172 C12 Cor(1S) 1.999155382 - -10.025659422
173 C12 Val(2S) 0.948105627 - -0.160988466
174 C12 Ryd(3S) 0.001250490 - 1.312199886
175 C12 Ryd(4S) 0.000094141 - 1.612360367
176 C12 Ryd(5S) 0.000003810 - 20.490000398
177 C12 Val(2p) 1.164713943 - -0.051496646
178 C12 Ryd(4p) 0.007095813 - 1.109798141
179 C12 Ryd(3p) 0.000247591 - 0.374162569
180 C12 Ryd(5p) 0.000070589 - 3.409574842
181 C12 Val(2p) 1.068703990 - -0.044795587
182 C12 Ryd(4p) 0.004518773 - 0.815175350
183 C12 Ryd(3p) 0.000361473 - 0.571784753
184 C12 Ryd(5p) 0.000199367 - 3.409875861
185 C12 Val(2p) 0.995010106 - -0.105318474
186 C12 Ryd(4p) 0.001217357 - 0.518661105
187 C12 Ryd(3p) 0.000354536 - 0.322333462
188 C12 Ryd(5p) 0.000014681 - 2.769642476
189 C12 Ryd(3d) 0.000756441 - 2.096726956
190 C12 Ryd(4d) 0.000483083 - 3.543006304
191 C12 Ryd(3d) 0.000287226 - 1.354441537
192 C12 Ryd(4d) 0.000057282 - 2.951392599
193 C12 Ryd(3d) 0.000210724 - 1.458032687
194 C12 Ryd(4d) 0.000130428 - 3.055579460
195 C12 Ryd(3d) 0.000771401 - 2.240136476
196 C12 Ryd(4d) 0.000796369 - 3.592617635
197 C12 Ryd(3d) 0.001335199 - 1.837851085
198 C12 Ryd(4d) 0.000090270 - 3.278368927
199 C13 Cor(1S) 1.999142999 - -10.023857256
200 C13 Val(2S) 0.949282422 - -0.160147620
201 C13 Ryd(3S) 0.001235642 - 1.051343615
202 C13 Ryd(4S) 0.000088528 - 1.583919206
203 C13 Ryd(5S) 0.000008010 - 20.932532595
204 C13 Val(2p) 1.073090260 - -0.046953126
205 C13 Ryd(4p) 0.004755665 - 0.820152271
206 C13 Ryd(3p) 0.000466043 - 0.500976446
207 C13 Ryd(5p) 0.000196894 - 3.411242191
208 C13 Val(2p) 1.161850033 - -0.050562577
209 C13 Ryd(4p) 0.006524637 - 1.074671436
210 C13 Ryd(3p) 0.000290702 - 0.404907432
211 C13 Ryd(5p) 0.000065908 - 3.430929193
212 C13 Val(2p) 1.008783130 - -0.105371699
213 C13 Ryd(4p) 0.001453961 - 0.510975640
214 C13 Ryd(3p) 0.000362405 - 0.318325012
215 C13 Ryd(5p) 0.000018093 - 2.761046305
216 C13 Ryd(3d) 0.000774650 - 2.169257975
217 C13 Ryd(4d) 0.000526406 - 3.485320052
218 C13 Ryd(3d) 0.000183626 - 1.522982348
219 C13 Ryd(4d) 0.000129395 - 2.960379362
220 C13 Ryd(3d) 0.000302036 - 1.436872728
221 C13 Ryd(4d) 0.000058195 - 2.873013226
222 C13 Ryd(3d) 0.000752734 - 2.253841957
223 C13 Ryd(4d) 0.000712880 - 3.516440547
224 C13 Ryd(3d) 0.001317444 - 1.896295109
225 C13 Ryd(4d) 0.000099795 - 3.200985111
226 C14 Cor(1S) 1.999148072 - -10.025107011
227 C14 Val(2S) 0.948188102 - -0.160540241
228 C14 Ryd(3S) 0.001245838 - 1.279914570
229 C14 Ryd(4S) 0.000101272 - 1.772873741
230 C14 Ryd(5S) 0.000004166 - 20.396305146
231 C14 Val(2p) 1.115457872 - -0.049102959
232 C14 Ryd(4p) 0.005815732 - 0.962873650
233 C14 Ryd(3p) 0.000288331 - 0.456608675
234 C14 Ryd(5p) 0.000138826 - 3.423838146
235 C14 Val(2p) 1.118047964 - -0.046852957
236 C14 Ryd(4p) 0.005759549 - 0.973353637
237 C14 Ryd(3p) 0.000330319 - 0.440808194
238 C14 Ryd(5p) 0.000139840 - 3.409153205
239 C14 Val(2p) 0.995344290 - -0.105280429
240 C14 Ryd(4p) 0.001232095 - 0.513933816
241 C14 Ryd(3p) 0.000367649 - 0.324419404
242 C14 Ryd(5p) 0.000014278 - 2.768557765
243 C14 Ryd(3d) 0.000730264 - 2.292112988
244 C14 Ryd(4d) 0.000879643 - 3.584324374
245 C14 Ryd(3d) 0.000234639 - 1.442988168
246 C14 Ryd(4d) 0.000101385 - 2.962003170
247 C14 Ryd(3d) 0.000252771 - 1.442305716
248 C14 Ryd(4d) 0.000096678 - 2.966382206
249 C14 Ryd(3d) 0.000781995 - 2.095935214
250 C14 Ryd(4d) 0.000379529 - 3.507295926
251 C14 Ryd(3d) 0.001329489 - 1.861011290
252 C14 Ryd(4d) 0.000101625 - 3.242306995
253 C15 Cor(1S) 1.999029615 - -10.020091045
254 C15 Val(2S) 0.938753970 - -0.152355133
255 C15 Ryd(4S) 0.001123980 - 1.179626729
256 C15 Ryd(3S) 0.000087319 - 0.770031990
257 C15 Ryd(5S) 0.000015769 - 21.635087593
258 C15 Val(2p) 1.164448055 - -0.051140845
259 C15 Ryd(4p) 0.006511681 - 1.109235939
260 C15 Ryd(3p) 0.000230093 - 0.451349170
261 C15 Ryd(5p) 0.000075358 - 3.489762629
262 C15 Val(2p) 1.074841276 - -0.047942431
263 C15 Ryd(4p) 0.003788793 - 0.919921550
264 C15 Ryd(3p) 0.000404282 - 0.523264044
265 C15 Ryd(5p) 0.000162865 - 3.467570504
266 C15 Val(2p) 1.007719455 - -0.104606333
267 C15 Ryd(4p) 0.001091274 - 0.539310963
268 C15 Ryd(3p) 0.000455000 - 0.334317504
269 C15 Ryd(5p) 0.000026539 - 2.825026485
270 C15 Ryd(3d) 0.000851958 - 2.040401316
271 C15 Ryd(4d) 0.000511408 - 3.574683570
272 C15 Ryd(3d) 0.000340118 - 1.364963474
273 C15 Ryd(4d) 0.000034879 - 2.995621749
274 C15 Ryd(3d) 0.000217056 - 1.454712335
275 C15 Ryd(4d) 0.000127845 - 3.107622419
276 C15 Ryd(3d) 0.000746349 - 2.217751122
277 C15 Ryd(4d) 0.000695530 - 3.654550751
278 C15 Ryd(3d) 0.001322509 - 1.824210197
279 C15 Ryd(4d) 0.000054793 - 3.335883695
280 H16 Val(1S) 0.797111283 - 0.049476895
281 H16 Ryd(2S) 0.000778098 - 1.463479264
282 H16 Ryd(3S) 0.000162506 - 1.656599817
283 H16 Ryd(2p) 0.000395092 - 2.903039525
284 H16 Ryd(2p) 0.000061192 - 2.612055040
285 H16 Ryd(2p) 0.000199371 - 1.959049217
286 H17 Val(1S) 0.794923703 - 0.049961734
287 H17 Ryd(2S) 0.000554881 - 1.073671938
288 H17 Ryd(3S) 0.000149934 - 2.001601598
289 H17 Ryd(2p) 0.000226247 - 2.714925629
290 H17 Ryd(2p) 0.000238053 - 2.744176459
291 H17 Ryd(2p) 0.000204887 - 1.922832141
292 H18 Val(1S) 0.794535590 - 0.051154802
293 H18 Ryd(2S) 0.000462357 - 1.054553362
294 H18 Ryd(3S) 0.000151842 - 2.007998196
295 H18 Ryd(2p) 0.000080997 - 2.582184663
296 H18 Ryd(2p) 0.000386326 - 2.867991392
297 H18 Ryd(2p) 0.000206750 - 1.922995902
298 H19 Val(1S) 0.795442313 - 0.049468183
299 H19 Ryd(2S) 0.000567286 - 1.096124523
300 H19 Ryd(3S) 0.000151924 - 2.000457873
301 H19 Ryd(2p) 0.000399242 - 2.875145605
302 H19 Ryd(2p) 0.000070831 - 2.585140600
303 H19 Ryd(2p) 0.000201420 - 1.922604701
304 H20 Val(1S) 0.796857526 - 0.049986082
305 H20 Ryd(2S) 0.000781760 - 1.339863616
306 H20 Ryd(3S) 0.000141860 - 1.817919134
307 H20 Ryd(2p) 0.000238639 - 2.778614078
308 H20 Ryd(2p) 0.000227824 - 2.769932372
309 H20 Ryd(2p) 0.000221023 - 1.963574610
310 H21 Val(1S) 0.805487915 - 0.035261451
311 H21 Ryd(2S) 0.002463951 - 0.435490652
312 H21 Ryd(3S) 0.000099409 - 2.397025937
313 H21 Ryd(2p) 0.000308462 - 2.945358754
314 H21 Ryd(2p) 0.000137280 - 2.377364554
315 H21 Ryd(2p) 0.000142095 - 2.238364393

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.24%)p2.81(73.70%)d0.00(0.06%) 1.023069613 - -0.117741628
2 BD(1)C2(C1) 2s(29.70%)p2.36(70.21%)d0.00(0.09%) 0.970685309 - -0.098695445
3 BD(1)C1(C6) 1s(26.24%)p2.81(73.70%)d0.00(0.06%) 1.023069613 - -0.117741628
4 BD(1)C6(C1) 6s(29.70%)p2.36(70.21%)d0.00(0.09%) 0.970685309 - -0.098695445
5 BD(1)C1(C10) 1s(27.52%)p2.63(72.37%)d0.00(0.11%) 0.995552860 - -0.091320916
6 BD(1)C10(C1) 10s(31.88%)p2.14(68.09%)d0.00(0.03%) 1.005954180 - -0.094085430
7 BD(1)C1(H21) 1s(20.00%)p3.99(79.89%)d0.01(0.10%) 1.185683063 - -0.119303720
8 BD(1)H21(C1) 21s(99.97%)p0.00(0.03%) 0.805731334 - 0.037585526
9 BD(1)C2(H3) 2s(23.59%)p3.24(76.32%)d0.00(0.09%) 1.199121972 - -0.127768634
10 BD(1)H3(C2) 3s(99.98%)p0.00(0.02%) 0.795582653 - 0.045726928
11 BD(1)C2(H4) 2s(23.46%)p3.26(76.44%)d0.00(0.09%) 1.192018673 - -0.131268738
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.805397365 - 0.038445374
13 BD(1)C2(H5) 2s(23.20%)p3.31(76.71%)d0.00(0.09%) 1.193117045 - -0.127876152
14 BD(1)H5(C2) 5s(99.98%)p0.00(0.02%) 0.801350430 - 0.039400033
15 BD(1)C6(H7) 6s(23.59%)p3.24(76.32%)d0.00(0.09%) 1.199121972 - -0.127768634
16 BD(1)H7(C6) 7s(99.98%)p0.00(0.02%) 0.795582653 - 0.045726928
17 BD(1)C6(H8) 6s(23.20%)p3.31(76.71%)d0.00(0.09%) 1.193117045 - -0.127876152
18 BD(1)H8(C6) 8s(99.98%)p0.00(0.02%) 0.801350430 - 0.039400033
19 BD(1)C6(H9) 6s(23.46%)p3.26(76.44%)d0.00(0.09%) 1.192018673 - -0.131268738
20 BD(1)H9(C6) 9s(99.97%)p0.00(0.03%) 0.805397365 - 0.038445374
21 BD(1)C10(C11) 10s(33.69%)p1.97(66.23%)d0.00(0.08%) 1.006605203 - -0.061989759
22 BD(1)C11(C10) 11s(36.12%)p1.77(63.78%)d0.00(0.11%) 0.991205738 - -0.051367841
23 BD(1)C10(C15) 10s(34.37%)p1.91(65.56%)d0.00(0.07%) 1.008727976 - -0.061351548
24 BD(1)C15(C10) 15s(36.31%)p1.75(63.58%)d0.00(0.11%) 0.986790664 - -0.049946598
25 BD(2)C10(C15) 10s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.981183485 - -0.095492188
26 BD(2)C15(C10) 15s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.008425197 - -0.104908936
27 BD(1)C11(C12) 11s(35.84%)p1.79(64.05%)d0.00(0.11%) 1.001415174 - -0.059247277
28 BD(1)C12(C11) 12s(35.97%)p1.78(63.92%)d0.00(0.11%) 0.992251464 - -0.054159225
29 BD(2)C11(C12) 11s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.006662727 - -0.105591751
30 BD(2)C12(C11) 12s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995816432 - -0.105923340
31 BD(1)C11(H20) 11s(27.90%)p2.58(72.05%)d0.00(0.04%) 1.195956564 - -0.123575155
32 BD(1)H20(C11) 20s(99.96%)p0.00(0.04%) 0.797206205 - 0.052465635
33 BD(1)C12(C13) 12s(35.79%)p1.79(64.10%)d0.00(0.11%) 0.998791590 - -0.059118696
34 BD(1)C13(C12) 13s(35.64%)p1.80(64.25%)d0.00(0.11%) 0.996313932 - -0.056798747
35 BD(1)C12(H19) 12s(28.12%)p2.56(71.84%)d0.00(0.04%) 1.197788852 - -0.125988345
36 BD(1)H19(C12) 19s(99.96%)p0.00(0.04%) 0.795803433 - 0.051555497
37 BD(1)C13(C14) 13s(35.73%)p1.80(64.15%)d0.00(0.11%) 0.996479166 - -0.056190382
38 BD(1)C14(C13) 14s(35.85%)p1.79(64.04%)d0.00(0.11%) 0.998462056 - -0.057846459
39 BD(2)C13(C14) 13s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.009777662 - -0.106445591
40 BD(2)C14(C13) 14s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.996212915 - -0.106034395
41 BD(1)C13(H18) 13s(28.50%)p2.51(71.46%)d0.00(0.04%) 1.198781824 - -0.125777456
42 BD(1)H18(C13) 18s(99.96%)p0.00(0.04%) 0.794901243 - 0.053211928
43 BD(1)C14(C15) 14s(35.83%)p1.79(64.06%)d0.00(0.11%) 0.992553468 - -0.054554749
44 BD(1)C15(C14) 15s(35.73%)p1.80(64.17%)d0.00(0.11%) 1.001057762 - -0.061005867
45 BD(1)C14(H17) 14s(28.19%)p2.55(71.76%)d0.00(0.04%) 1.198006228 - -0.125707281
46 BD(1)H17(C14) 17s(99.96%)p0.00(0.04%) 0.795278948 - 0.052037824
47 BD(1)C15(H16) 15s(27.81%)p2.59(72.14%)d0.00(0.04%) 1.196234679 - -0.124002078
48 BD(1)H16(C15) 16s(99.96%)p0.00(0.04%) 0.797463445 - 0.051991414
49 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999187287 - -10.039299666
50 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999332354 - -10.016985485
51 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999332354 - -10.016985485
52 CR(1)C10 s(100.00%) 1.998991022 - -10.028735528
53 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999028730 - -10.020620628
54 CR(1)C12 s(100.00%)p0.00(0.00%) 1.999158066 - -10.025905114
55 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999145858 - -10.024124891
56 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999150849 - -10.025360118
57 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999032891 - -10.020386242
58 RY*(1)C1 s(2.82%)p33.56(94.49%)d0.96(2.69%) 0.006905036 - 0.881074490
59 RY*(2)C1 s(0.00%)p1.00(95.89%)d0.04(4.11%) 0.001314324 - 0.975411550
60 RY*(3)C1 s(7.14%)p10.55(75.30%)d2.46(17.56%) 0.001293736 - 1.064925841
61 RY*(4)C1 s(3.21%)p12.14(39.02%)d17.97(57.76%) 0.000796184 - 1.870687651
62 RY*(5)C1 s(0.00%)p1.00(51.49%)d0.94(48.51%) 0.000671249 - 1.768825959
63 RY*(6)C1 s(40.43%)p0.78(31.38%)d0.70(28.18%) 0.000357188 - 1.576002385
64 RY*(7)C1 s(0.00%)p1.00(15.26%)d5.55(84.74%) 0.000311338 - 2.992016942
65 RY*(8)C1 s(30.23%)p0.50(14.99%)d1.81(54.77%) 0.000257083 - 2.077802401
66 RY*(9)C1 s(26.73%)p0.99(26.38%)d1.75(46.90%) 0.000141177 - 1.728674407
67 RY*(10)C1 s(30.06%)p0.91(27.50%)d1.41(42.45%) 0.000139806 - 1.402770983
68 RY*(11)C1 s(15.88%)p1.80(28.56%)d3.50(55.56%) 0.000093119 - 2.260084074
69 RY*(12)C1 s(0.00%)p1.00(24.44%)d3.09(75.56%) 0.000102872 - 1.726334320
70 RY*(13)C1 s(9.40%)p4.19(39.37%)d5.45(51.23%) 0.000051295 - 3.161445747
71 RY*(14)C1 s(0.00%)p1.00(20.33%)d3.92(79.67%) 0.000041069 - 1.767287129
72 RY*(15)C1 s(0.00%)p1.00(72.39%)d0.38(27.61%) 0.000035624 - 2.662526638
73 RY*(16)C1 s(2.78%)p16.38(45.56%)d18.57(51.66%) 0.000011681 - 2.259743291
74 RY*(17)C1 s(18.81%)p1.68(31.59%)d2.64(49.59%) 0.000020037 - 2.069122876
75 RY*(18)C1 s(0.00%)p1.00(20.28%)d3.93(79.72%) 0.000002710 - 2.179736735
76 RY*(19)C1 s(15.03%)p4.15(62.35%)d1.50(22.62%) 0.000000656 - 2.564493599
77 RY*(20)C1 s(2.33%)p1.94(4.53%)d39.97(93.14%) 0.000002639 - 3.531000568
78 RY*(21)C1 s(90.40%)p0.03(2.48%)d0.08(7.12%) 0.000000664 - 21.509717499
79 RY*(22)C1 s(4.76%)p16.12(76.74%)d3.89(18.50%) 0.000000810 - 2.029391900
80 RY*(1)C2 s(1.98%)p46.27(91.73%)d3.17(6.28%) 0.002513509 - 0.724347029
81 RY*(2)C2 s(12.31%)p6.39(78.64%)d0.74(9.06%) 0.001436167 - 0.836762434
82 RY*(3)C2 s(23.16%)p2.85(66.08%)d0.46(10.76%) 0.000352857 - 0.777208687
83 RY*(4)C2 s(22.40%)p1.97(44.06%)d1.50(33.53%) 0.000257897 - 1.647481282
84 RY*(5)C2 s(6.78%)p6.64(45.03%)d7.11(48.20%) 0.000182685 - 1.280250970
85 RY*(6)C2 s(13.07%)p1.43(18.65%)d5.22(68.28%) 0.000138891 - 1.119643225
86 RY*(7)C2 s(0.68%)p26.89(18.39%)d99.99(80.93%) 0.000106163 - 1.173582462
87 RY*(8)C2 s(7.69%)p6.12(47.05%)d5.89(45.26%) 0.000081702 - 1.238516884
88 RY*(9)C2 s(13.81%)p3.01(41.52%)d3.24(44.67%) 0.000061241 - 1.133250971
89 RY*(10)C2 s(4.88%)p13.17(64.20%)d6.34(30.92%) 0.000039816 - 0.868908418
90 RY*(11)C2 s(4.58%)p13.64(62.49%)d7.19(32.93%) 0.000019471 - 0.632126117
91 RY*(12)C2 s(6.22%)p12.78(79.43%)d2.31(14.35%) 0.000003604 - 2.351423825
92 RY*(13)C2 s(0.34%)p99.99(49.53%)d99.99(50.12%) 0.000002740 - 2.246833969
93 RY*(14)C2 s(0.37%)p47.70(17.60%)d99.99(82.03%) 0.000005777 - 2.564073020
94 RY*(15)C2 s(99.18%)p0.01(0.53%)d0.00(0.28%) 0.000000328 - 22.997860931
95 RY*(16)C2 s(1.53%)p3.00(4.59%)d61.34(93.88%) 0.000001930 - 3.151756247
96 RY*(17)C2 s(0.79%)p99.99(94.96%)d5.39(4.25%) 0.000008605 - 2.859951474
97 RY*(18)C2 s(0.20%)p12.91(2.64%)d99.99(97.15%) 0.000002476 - 3.483789187
98 RY*(19)C2 s(7.34%)p6.64(48.80%)d5.97(43.86%) 0.000001855 - 2.421876903
99 RY*(20)C2 s(1.34%)p4.27(5.70%)d69.59(92.96%) 0.000004154 - 3.214154051
100 RY*(21)C2 s(70.27%)p0.19(13.08%)d0.24(16.65%) 0.000005882 - 0.824112597
101 RY*(22)C2 s(1.12%)p5.00(5.61%)d83.14(93.27%) 0.000000810 - 3.399291223
102 RY*(1)H3 s(94.17%)p0.06(5.83%) 0.000494262 - 0.900140902
103 RY*(2)H3 s(45.31%)p1.21(54.69%) 0.000167171 - 2.050154766
104 RY*(3)H3 s(1.86%)p52.70(98.14%) 0.000113971 - 2.012888223
105 RY*(4)H3 s(53.65%)p0.86(46.35%) 0.000063038 - 2.219072607
106 RY*(5)H3 s(5.04%)p18.85(94.96%) 0.000025395 - 2.635504104
107 RY*(1)H4 s(97.72%)p0.02(2.28%) 0.000828196 - 0.878606638
108 RY*(2)H4 s(23.75%)p3.21(76.25%) 0.000150713 - 2.023025827
109 RY*(3)H4 s(0.69%)p99.99(99.31%) 0.000112675 - 1.989937238
110 RY*(4)H4 s(66.20%)p0.51(33.80%) 0.000079170 - 2.463531237
111 RY*(5)H4 s(11.67%)p7.57(88.33%) 0.000031543 - 2.441305595
112 RY*(1)H5 s(97.34%)p0.03(2.66%) 0.000698119 - 0.769219702
113 RY*(2)H5 s(51.43%)p0.94(48.57%) 0.000154939 - 2.055448974
114 RY*(3)H5 s(6.05%)p15.52(93.95%) 0.000096847 - 2.036598477
115 RY*(4)H5 s(42.43%)p1.36(57.57%) 0.000062159 - 2.253615193
116 RY*(5)H5 s(2.76%)p35.18(97.24%) 0.000026153 - 2.661660131
117 RY*(1)C6 s(1.98%)p46.27(91.73%)d3.17(6.28%) 0.002513509 - 0.724347029
118 RY*(2)C6 s(12.31%)p6.39(78.64%)d0.74(9.06%) 0.001436167 - 0.836762434
119 RY*(3)C6 s(23.16%)p2.85(66.08%)d0.46(10.76%) 0.000352857 - 0.777208687
120 RY*(4)C6 s(22.40%)p1.97(44.06%)d1.50(33.53%) 0.000257897 - 1.647481290
121 RY*(5)C6 s(6.78%)p6.64(45.03%)d7.11(48.20%) 0.000182685 - 1.280250971
122 RY*(6)C6 s(13.07%)p1.43(18.65%)d5.22(68.28%) 0.000138891 - 1.119643223
123 RY*(7)C6 s(0.68%)p26.89(18.39%)d99.99(80.93%) 0.000106163 - 1.173582463
124 RY*(8)C6 s(7.69%)p6.12(47.05%)d5.89(45.26%) 0.000081702 - 1.238516876
125 RY*(9)C6 s(13.81%)p3.01(41.52%)d3.24(44.67%) 0.000061241 - 1.133250989
126 RY*(10)C6 s(4.88%)p13.17(64.20%)d6.34(30.92%) 0.000039816 - 0.868908411
127 RY*(11)C6 s(4.58%)p13.64(62.49%)d7.19(32.93%) 0.000019471 - 0.632126072
128 RY*(12)C6 s(6.22%)p12.78(79.43%)d2.31(14.35%) 0.000003604 - 2.351423827
129 RY*(13)C6 s(0.34%)p99.99(49.53%)d99.99(50.12%) 0.000002740 - 2.246833967
130 RY*(14)C6 s(0.37%)p47.70(17.60%)d99.99(82.03%) 0.000005777 - 2.564073070
131 RY*(15)C6 s(99.18%)p0.01(0.53%)d0.00(0.28%) 0.000000328 - 22.997860894
132 RY*(16)C6 s(1.53%)p3.00(4.59%)d61.34(93.88%) 0.000001930 - 3.151756233
133 RY*(17)C6 s(0.79%)p99.99(94.96%)d5.39(4.25%) 0.000008605 - 2.859951563
134 RY*(18)C6 s(0.20%)p12.91(2.64%)d99.99(97.15%) 0.000002476 - 3.483789223
135 RY*(19)C6 s(7.34%)p6.64(48.80%)d5.97(43.86%) 0.000001855 - 2.421876897
136 RY*(20)C6 s(1.34%)p4.27(5.70%)d69.59(92.96%) 0.000004154 - 3.214153985
137 RY*(21)C6 s(70.27%)p0.19(13.08%)d0.24(16.65%) 0.000005882 - 0.824112583
138 RY*(22)C6 s(1.12%)p5.00(5.61%)d83.14(93.27%) 0.000000810 - 3.399291219
139 RY*(1)H7 s(94.17%)p0.06(5.83%) 0.000494262 - 0.900140902
140 RY*(2)H7 s(45.31%)p1.21(54.69%) 0.000167171 - 2.050154766
141 RY*(3)H7 s(1.86%)p52.70(98.14%) 0.000113971 - 2.012888223
142 RY*(4)H7 s(53.65%)p0.86(46.35%) 0.000063038 - 2.219072607
143 RY*(5)H7 s(5.04%)p18.85(94.96%) 0.000025395 - 2.635504104
144 RY*(1)H8 s(97.34%)p0.03(2.66%) 0.000698119 - 0.769219702
145 RY*(2)H8 s(51.43%)p0.94(48.57%) 0.000154939 - 2.055448974
146 RY*(3)H8 s(6.05%)p15.52(93.95%) 0.000096847 - 2.036598477
147 RY*(4)H8 s(42.43%)p1.36(57.57%) 0.000062159 - 2.253615193
148 RY*(5)H8 s(2.76%)p35.18(97.24%) 0.000026153 - 2.661660131
149 RY*(1)H9 s(97.72%)p0.02(2.28%) 0.000828196 - 0.878606638
150 RY*(2)H9 s(23.75%)p3.21(76.25%) 0.000150713 - 2.023025827
151 RY*(3)H9 s(0.69%)p99.99(99.31%) 0.000112675 - 1.989937238
152 RY*(4)H9 s(66.20%)p0.51(33.80%) 0.000079170 - 2.463531238
153 RY*(5)H9 s(11.67%)p7.57(88.33%) 0.000031543 - 2.441305595
154 RY*(1)C10 s(1.05%)p87.16(91.28%)d7.33(7.68%) 0.007809103 - 1.235936657
155 RY*(2)C10 s(4.65%)p19.90(92.46%)d0.62(2.89%) 0.003625958 - 1.151282790
156 RY*(3)C10 s(0.00%)p1.00(95.51%)d0.05(4.49%) 0.003547760 - 0.716897563
157 RY*(4)C10 s(71.95%)p0.12(8.65%)d0.27(19.40%) 0.001351245 - 1.223170829
158 RY*(5)C10 s(0.48%)p42.60(20.65%)d99.99(78.87%) 0.000933733 - 2.673990900
159 RY*(6)C10 s(17.27%)p0.73(12.58%)d4.06(70.15%) 0.000650021 - 2.364541778
160 RY*(7)C10 s(0.00%)p1.00(3.21%)d30.11(96.79%) 0.000475788 - 3.117214478
161 RY*(8)C10 s(0.00%)p1.00(39.37%)d1.54(60.63%) 0.000342434 - 0.841935819
162 RY*(9)C10 s(9.60%)p0.95(9.08%)d8.47(81.32%) 0.000226994 - 1.872552669
163 RY*(10)C10 s(6.40%)p5.53(35.44%)d9.08(58.15%) 0.000172676 - 2.492147952
164 RY*(11)C10 s(59.66%)p0.32(18.88%)d0.36(21.46%) 0.000098595 - 3.325417048
165 RY*(12)C10 s(0.00%)p1.00(43.49%)d1.30(56.51%) 0.000074941 - 1.246787742
166 RY*(13)C10 s(5.26%)p1.54(8.12%)d16.46(86.62%) 0.000062098 - 2.794958680
167 RY*(14)C10 s(5.53%)p15.43(85.31%)d1.66(9.16%) 0.000068763 - 2.548550886
168 RY*(15)C10 s(0.00%)p1.00(16.48%)d5.07(83.52%) 0.000057035 - 3.061137347
169 RY*(16)C10 s(14.78%)p3.25(48.09%)d2.51(37.14%) 0.000037146 - 3.145893063
170 RY*(17)C10 s(2.39%)p38.81(92.59%)d2.11(5.03%) 0.000033219 - 2.027622790
171 RY*(18)C10 s(93.31%)p0.06(5.38%)d0.01(1.30%) 0.000002385 - 19.317525101
172 RY*(19)C10 s(0.00%)p1.00(13.62%)d6.34(86.38%) 0.000000198 - 1.403281839
173 RY*(20)C10 s(0.00%)p1.00(88.36%)d0.13(11.64%) 0.000000165 - 3.016524812
174 RY*(21)C10 s(6.13%)p10.66(65.33%)d4.66(28.55%) 0.000006505 - 2.314115873
175 RY*(22)C10 s(1.60%)p3.93(6.30%)d57.54(92.10%) 0.000001241 - 3.334339495
176 RY*(1)C11 s(0.43%)p99.99(91.64%)d18.55(7.94%) 0.006225676 - 1.336986676
177 RY*(2)C11 s(0.51%)p99.99(95.40%)d7.95(4.08%) 0.002289556 - 1.190358481
178 RY*(3)C11 s(48.26%)p0.13(6.04%)d0.95(45.70%) 0.000967303 - 1.711252110
179 RY*(4)C11 s(0.00%)p1.00(81.35%)d0.23(18.65%) 0.000886969 - 0.534445265
180 RY*(5)C11 s(8.43%)p5.28(44.49%)d5.59(47.08%) 0.000556336 - 1.909342057
181 RY*(6)C11 s(0.00%)p1.00(13.38%)d6.47(86.62%) 0.000418737 - 2.606444979
182 RY*(7)C11 s(28.76%)p0.59(16.93%)d1.89(54.31%) 0.000308746 - 1.404650275
183 RY*(8)C11 s(26.57%)p1.97(52.39%)d0.79(21.04%) 0.000181212 - 1.716477347
184 RY*(9)C11 s(36.95%)p1.43(52.70%)d0.28(10.36%) 0.000116068 - 1.431231409
185 RY*(10)C11 s(2.87%)p6.93(19.88%)d26.92(77.26%) 0.000082534 - 2.354604976
186 RY*(11)C11 s(0.00%)p1.00(68.35%)d0.46(31.65%) 0.000055702 - 0.725678670
187 RY*(12)C11 s(20.85%)p0.74(15.46%)d3.05(63.69%) 0.000041864 - 2.670916630
188 RY*(13)C11 s(7.07%)p6.25(44.23%)d6.89(48.69%) 0.000021874 - 2.546204332
189 RY*(14)C11 s(12.11%)p0.74(9.01%)d6.51(78.88%) 0.000012084 - 2.914199510
190 RY*(15)C11 s(0.00%)p1.00(23.95%)d3.17(76.05%) 0.000011033 - 1.132309522
191 RY*(16)C11 s(0.00%)p1.00(3.56%)d27.07(96.44%) 0.000009063 - 2.320741200
192 RY*(17)C11 s(6.63%)p13.54(89.80%)d0.54(3.57%) 0.000018680 - 3.548565056
193 RY*(18)C11 s(0.00%)p1.00(10.40%)d8.62(89.60%) 0.000011626 - 2.527315568
194 RY*(19)C11 s(7.09%)p7.48(53.01%)d5.63(39.90%) 0.000018232 - 2.146791648
195 RY*(20)C11 s(0.00%)p1.00(99.04%)d0.01(0.96%) 0.000003775 - 2.835634067
196 RY*(21)C11 s(91.04%)p0.09(8.35%)d0.01(0.60%) 0.000002795 - 20.021391678
197 RY*(22)C11 s(2.56%)p0.31(0.79%)d37.75(96.65%) 0.000002747 - 3.514579200
198 RY*(1)C12 s(0.30%)p99.99(89.27%)d34.47(10.43%) 0.006716120 - 1.252932037
199 RY*(2)C12 s(0.48%)p99.99(99.34%)d0.39(0.19%) 0.002185109 - 1.324606871
200 RY*(3)C12 s(0.00%)p1.00(82.01%)d0.22(17.99%) 0.001060474 - 0.462020699
201 RY*(4)C12 s(58.41%)p0.09(5.01%)d0.63(36.58%) 0.000810871 - 1.734207011
202 RY*(5)C12 s(1.39%)p27.08(37.61%)d43.93(61.00%) 0.000558826 - 1.745417599
203 RY*(6)C12 s(0.00%)p1.00(2.36%)d41.40(97.64%) 0.000390512 - 2.881899259
204 RY*(7)C12 s(45.86%)p0.34(15.77%)d0.84(38.37%) 0.000159088 - 2.469864130
205 RY*(8)C12 s(1.91%)p6.38(12.19%)d44.95(85.89%) 0.000130185 - 1.942658233
206 RY*(9)C12 s(49.91%)p0.41(20.43%)d0.59(29.65%) 0.000081584 - 1.415525576
207 RY*(10)C12 s(1.92%)p39.09(75.19%)d11.90(22.88%) 0.000047616 - 2.776353830
208 RY*(11)C12 s(7.81%)p6.69(52.27%)d5.11(39.92%) 0.000032932 - 2.386431857
209 RY*(12)C12 s(0.00%)p1.00(99.31%)d0.01(0.69%) 0.000003776 - 2.806300067
210 RY*(13)C12 s(16.89%)p0.60(10.20%)d4.32(72.91%) 0.000012307 - 3.148696324
211 RY*(14)C12 s(0.33%)p99.99(56.78%)d99.99(42.88%) 0.000009939 - 2.032576454
212 RY*(15)C12 s(0.00%)p1.00(14.74%)d5.78(85.26%) 0.000005757 - 1.311336150
213 RY*(16)C12 s(0.00%)p1.00(1.85%)d52.93(98.15%) 0.000001631 - 2.951040785
214 RY*(17)C12 s(5.29%)p8.72(46.18%)d9.17(48.52%) 0.000009152 - 1.515700855
215 RY*(18)C12 s(0.00%)p1.00(0.54%)d99.99(99.46%) 0.000002632 - 1.568790755
216 RY*(19)C12 s(14.00%)p5.09(71.20%)d1.06(14.80%) 0.000006549 - 2.955852388
217 RY*(20)C12 s(0.00%)p1.00(99.22%)d0.01(0.78%) 0.000001126 - 0.449300474
218 RY*(21)C12 s(92.33%)p0.02(1.61%)d0.07(6.06%) 0.000001735 - 19.721503633
219 RY*(22)C12 s(3.27%)p2.16(7.09%)d27.38(89.64%) 0.000001767 - 3.253544012
220 RY*(1)C13 s(1.35%)p66.46(89.45%)d6.84(9.20%) 0.006321927 - 1.290264500
221 RY*(2)C13 s(0.02%)p99.99(99.57%)d17.77(0.41%) 0.002163413 - 1.355610789
222 RY*(3)C13 s(0.00%)p1.00(82.72%)d0.21(17.28%) 0.001149384 - 0.424107544
223 RY*(4)C13 s(47.97%)p0.06(2.75%)d1.03(49.28%) 0.000857568 - 1.678759546
224 RY*(5)C13 s(0.13%)p99.99(53.68%)d99.99(46.19%) 0.000662459 - 1.421068168
225 RY*(6)C13 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000360200 - 3.073220393
226 RY*(7)C13 s(57.41%)p0.21(12.14%)d0.53(30.45%) 0.000168552 - 2.094010548
227 RY*(8)C13 s(30.27%)p0.10(2.92%)d2.21(66.80%) 0.000121327 - 1.734777590
228 RY*(9)C13 s(1.24%)p60.76(75.28%)d18.95(23.48%) 0.000067574 - 2.553041217
229 RY*(10)C13 s(20.56%)p2.60(53.52%)d1.26(25.92%) 0.000048140 - 2.390342546
230 RY*(11)C13 s(0.34%)p99.99(43.93%)d99.99(55.74%) 0.000011302 - 1.919494903
231 RY*(12)C13 s(8.04%)p3.54(28.47%)d7.89(63.49%) 0.000011001 - 2.984836508
232 RY*(13)C13 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000959 - 0.421370943
233 RY*(14)C13 s(16.13%)p0.97(15.60%)d4.23(68.27%) 0.000010054 - 3.126442439
234 RY*(15)C13 s(93.12%)p0.03(2.85%)d0.04(4.03%) 0.000001713 - 19.742077795
235 RY*(16)C13 s(0.00%)p1.00(1.30%)d75.72(98.70%) 0.000001134 - 1.402067592
236 RY*(17)C13 s(0.00%)p1.00(14.17%)d6.06(85.83%) 0.000000930 - 1.407174380
237 RY*(18)C13 s(0.00%)p1.00(1.94%)d50.56(98.06%) 0.000000427 - 2.860993543
238 RY*(19)C13 s(16.43%)p2.12(34.75%)d2.97(48.82%) 0.000005352 - 1.196654079
239 RY*(20)C13 s(5.55%)p14.79(82.02%)d2.24(12.43%) 0.000006212 - 2.850472541
240 RY*(21)C13 s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.000000145 - 2.795734119
241 RY*(22)C13 s(1.57%)p2.05(3.22%)d60.58(95.21%) 0.000004279 - 3.376332866
242 RY*(1)C14 s(0.38%)p99.99(89.33%)d27.18(10.29%) 0.006641938 - 1.258830670
243 RY*(2)C14 s(0.21%)p99.99(99.56%)d1.04(0.22%) 0.002190890 - 1.329758475
244 RY*(3)C14 s(0.00%)p1.00(82.43%)d0.21(17.57%) 0.001024348 - 0.424994575
245 RY*(4)C14 s(60.60%)p0.07(4.38%)d0.58(35.02%) 0.000842254 - 1.648199045
246 RY*(5)C14 s(0.62%)p66.98(41.25%)d94.39(58.13%) 0.000547239 - 1.737769457
247 RY*(6)C14 s(0.00%)p1.00(0.15%)d99.99(99.85%) 0.000393372 - 3.033117975
248 RY*(7)C14 s(47.58%)p0.28(13.21%)d0.82(39.21%) 0.000157258 - 2.426652709
249 RY*(8)C14 s(15.81%)p0.39(6.18%)d4.93(78.01%) 0.000120581 - 2.315243004
250 RY*(9)C14 s(36.28%)p0.71(25.58%)d1.05(38.14%) 0.000075067 - 1.299671609
251 RY*(10)C14 s(2.43%)p37.42(91.09%)d2.66(6.48%) 0.000053145 - 2.751505676
252 RY*(11)C14 s(6.77%)p10.90(73.81%)d2.87(19.42%) 0.000025875 - 2.286960342
253 RY*(12)C14 s(1.34%)p4.74(6.35%)d68.98(92.32%) 0.000027012 - 2.771772514
254 RY*(13)C14 s(21.99%)p0.79(17.31%)d2.76(60.69%) 0.000006480 - 2.669846531
255 RY*(14)C14 s(7.85%)p6.49(50.96%)d5.25(41.20%) 0.000001385 - 1.424605178
256 RY*(15)C14 s(1.65%)p38.04(62.64%)d21.69(35.71%) 0.000004022 - 2.110451411
257 RY*(16)C14 s(0.00%)p1.00(6.73%)d13.85(93.27%) 0.000001926 - 1.385501591
258 RY*(17)C14 s(0.00%)p1.00(9.80%)d9.21(90.20%) 0.000003952 - 1.841246309
259 RY*(18)C14 s(0.00%)p1.00(1.21%)d81.98(98.79%) 0.000003670 - 2.501287727
260 RY*(19)C14 s(96.40%)p0.03(3.05%)d0.01(0.54%) 0.000001507 - 20.321566968
261 RY*(20)C14 s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.000002257 - 0.433267411
262 RY*(21)C14 s(0.00%)p1.00(99.75%)d0.00(0.25%) 0.000001345 - 2.801928624
263 RY*(22)C14 s(0.22%)p70.18(15.43%)d99.99(84.35%) 0.000001171 - 3.327747600
264 RY*(1)C15 s(0.41%)p99.99(91.67%)d19.19(7.91%) 0.006405069 - 1.329582408
265 RY*(2)C15 s(1.06%)p90.81(96.25%)d2.54(2.69%) 0.002037327 - 1.125353266
266 RY*(3)C15 s(0.00%)p1.00(81.35%)d0.23(18.65%) 0.001103229 - 0.521340330
267 RY*(4)C15 s(38.36%)p0.14(5.43%)d1.47(56.21%) 0.000952351 - 1.926259601
268 RY*(5)C15 s(7.01%)p6.39(44.82%)d6.87(48.17%) 0.000527114 - 1.838660988
269 RY*(6)C15 s(0.00%)p1.00(11.25%)d7.89(88.75%) 0.000400640 - 2.527780069
270 RY*(7)C15 s(27.39%)p0.67(18.42%)d1.98(54.19%) 0.000258828 - 1.454988637
271 RY*(8)C15 s(30.52%)p1.09(33.19%)d1.19(36.29%) 0.000153491 - 2.218923587
272 RY*(9)C15 s(15.51%)p3.18(49.30%)d2.27(35.19%) 0.000056245 - 2.853591378
273 RY*(10)C15 s(30.79%)p1.36(41.90%)d0.89(27.31%) 0.000050161 - 1.566803489
274 RY*(11)C15 s(0.00%)p1.00(62.60%)d0.60(37.40%) 0.000045264 - 0.769382073
275 RY*(12)C15 s(23.07%)p1.31(30.29%)d2.02(46.64%) 0.000052829 - 2.009554515
276 RY*(13)C15 s(0.00%)p1.00(27.26%)d2.67(72.74%) 0.000027096 - 1.508962092
277 RY*(14)C15 s(3.58%)p10.96(39.30%)d15.93(57.11%) 0.000021398 - 2.711902819
278 RY*(15)C15 s(92.29%)p0.07(6.38%)d0.01(1.33%) 0.000002316 - 19.970274409
279 RY*(16)C15 s(0.00%)p1.00(3.02%)d32.10(96.98%) 0.000000086 - 3.293939148
280 RY*(17)C15 s(0.00%)p1.00(82.34%)d0.21(17.66%) 0.000001278 - 2.281942423
281 RY*(18)C15 s(0.00%)p1.00(32.21%)d2.10(67.79%) 0.000009376 - 1.718531397
282 RY*(19)C15 s(5.35%)p9.31(49.79%)d8.39(44.87%) 0.000007679 - 1.869536225
283 RY*(20)C15 s(14.15%)p0.76(10.70%)d5.31(75.15%) 0.000004395 - 3.112308404
284 RY*(21)C15 s(10.41%)p6.83(71.14%)d1.77(18.44%) 0.000009286 - 2.804521391
285 RY*(22)C15 s(0.22%)p51.49(11.53%)d99.99(88.24%) 0.000001117 - 3.384881012
286 RY*(1)H16 s(99.78%)p0.00(0.22%) 0.000781632 - 1.484140137
287 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000199371 - 1.959049217
288 RY*(3)H16 s(89.18%)p0.12(10.82%) 0.000178282 - 1.970116455
289 RY*(4)H16 s(2.89%)p33.55(97.11%) 0.000052530 - 2.605568647
290 RY*(5)H16 s(8.19%)p11.21(91.81%) 0.000032281 - 2.572833889
291 RY*(1)H17 s(99.11%)p0.01(0.89%) 0.000559760 - 1.136555578
292 RY*(2)H17 s(0.00%)p1.00(100.00%) 0.000204887 - 1.922832141
293 RY*(3)H17 s(92.43%)p0.08(7.57%) 0.000159831 - 2.157117678
294 RY*(4)H17 s(3.81%)p25.25(96.19%) 0.000046278 - 2.621338556
295 RY*(5)H17 s(4.69%)p20.31(95.31%) 0.000048000 - 2.617287721
296 RY*(1)H18 s(98.32%)p0.02(1.68%) 0.000469607 - 1.156994740
297 RY*(2)H18 s(0.00%)p1.00(100.00%) 0.000206750 - 1.922995902
298 RY*(3)H18 s(93.68%)p0.07(6.32%) 0.000160682 - 2.149103365
299 RY*(4)H18 s(0.01%)p99.99(99.99%) 0.000050202 - 2.553037665
300 RY*(5)H18 s(8.03%)p11.45(91.97%) 0.000035378 - 2.651534717
301 RY*(1)H19 s(99.05%)p0.01(0.95%) 0.000572605 - 1.159510365
302 RY*(2)H19 s(0.00%)p1.00(100.00%) 0.000201420 - 1.922604701
303 RY*(3)H19 s(91.36%)p0.09(8.64%) 0.000163505 - 2.168631384
304 RY*(4)H19 s(0.89%)p99.99(99.11%) 0.000054433 - 2.560484838
305 RY*(5)H19 s(8.74%)p10.44(91.26%) 0.000037620 - 2.666154700
306 RY*(1)H20 s(99.33%)p0.01(0.67%) 0.000788519 - 1.370216523
307 RY*(2)H20 s(0.00%)p1.00(100.00%) 0.000221023 - 1.963574610
308 RY*(3)H20 s(82.92%)p0.21(17.08%) 0.000162764 - 2.141899300
309 RY*(4)H20 s(1.32%)p74.91(98.68%) 0.000044805 - 2.674452466
310 RY*(5)H20 s(16.48%)p5.07(83.52%) 0.000045316 - 2.517281359
311 RY*(1)H21 s(99.15%)p0.01(0.85%) 0.002491449 - 0.463564652
312 RY*(2)H21 s(7.64%)p12.08(92.36%) 0.000141051 - 2.381805161
313 RY*(3)H21 s(0.00%)p1.00(100.00%) 0.000142095 - 2.238364393
314 RY*(4)H21 s(91.17%)p0.10(8.83%) 0.000096935 - 2.352485231
315 RY*(5)H21 s(2.06%)p47.44(97.94%) 0.000036249 - 2.955060779

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 3792, 3793 1.977214845 - -0.593592727
2 BD(1)C1-C6 3794, 3795 1.977214845 - -0.593592727
3 BD(1)C1-C10 3796, 3797 1.971160805 - -0.607814770
4 BD(1)C1-H21 3798, 3799 1.968973079 - -0.474842739
5 BD(1)C2-H3 3800, 3801 1.988983294 - -0.493492721
6 BD(1)C2-H4 3802, 3803 1.988524990 - -0.495798954
7 BD(1)C2-H5 3804, 3805 1.988057405 - -0.494080395
8 BD(1)C6-H7 3806, 3807 1.988983294 - -0.493492721
9 BD(1)C6-H8 3808, 3809 1.988057405 - -0.494080395
10 BD(1)C6-H9 3810, 3811 1.988524990 - -0.495798954
11 BD(1)C10-C11 3812, 3813 1.971348336 - -0.685895788
12 BD(1)C10-C15 3814, 3815 1.972586322 - -0.688241415
13 BD(2)C10-C15 3816, 3817 1.653567889 - -0.243524403
14 BD(1)C11-C12 3818, 3819 1.978074021 - -0.693170844
15 BD(2)C11-C12 3820, 3821 1.675354189 - -0.247262445
16 BD(1)C11-H20 3822, 3823 1.977735791 - -0.509871463
17 BD(1)C12-C13 3824, 3825 1.978626886 - -0.692209084
18 BD(1)C12-H19 3826, 3827 1.979431043 - -0.511026076
19 BD(1)C13-C14 3828, 3829 1.978570648 - -0.693635773
20 BD(2)C13-C14 3830, 3831 1.672721189 - -0.247203915
21 BD(1)C13-H18 3832, 3833 1.979485492 - -0.511829111
22 BD(1)C14-C15 3834, 3835 1.977891004 - -0.691494444
23 BD(1)C14-H17 3836, 3837 1.979310708 - -0.511272643
24 BD(1)C15-H16 3838, 3839 1.978185743 - -0.508308932
25 CR(1)C1 3840 1.999187287 - -10.039299666
26 CR(1)C2 3841 1.999332354 - -10.016985485
27 CR(1)C6 3842 1.999332354 - -10.016985485
28 CR(1)C10 3843 1.998991022 - -10.028735528
29 CR(1)C11 3844 1.999028730 - -10.020620628
30 CR(1)C12 3845 1.999158066 - -10.025905114
31 CR(1)C13 3846 1.999145858 - -10.024124891
32 CR(1)C14 3847 1.999150849 - -10.025360118
33 CR(1)C15 3848 1.999032891 - -10.020386242
34 RY*(1)C1 3849 0.006905036 - 0.881074490
35 RY*(2)C1 3850 0.001314324 - 0.975411550
36 RY*(3)C1 3851 0.001293736 - 1.064925841
37 RY*(4)C1 3852 0.000796184 - 1.870687651
38 RY*(5)C1 3853 0.000671249 - 1.768825959
39 RY*(6)C1 3854 0.000357188 - 1.576002385
40 RY*(7)C1 3855 0.000311338 - 2.992016942
41 RY*(8)C1 3856 0.000257083 - 2.077802401
42 RY*(9)C1 3857 0.000141177 - 1.728674407
43 RY*(10)C1 3858 0.000139806 - 1.402770983
44 RY*(11)C1 3859 0.000093119 - 2.260084074
45 RY*(12)C1 3860 0.000102872 - 1.726334320
46 RY*(13)C1 3861 0.000051295 - 3.161445747
47 RY*(14)C1 3862 0.000041069 - 1.767287129
48 RY*(15)C1 3863 0.000035624 - 2.662526638
49 RY*(16)C1 3864 0.000011681 - 2.259743291
50 RY*(17)C1 3865 0.000020037 - 2.069122876
51 RY*(18)C1 3866 0.000002710 - 2.179736735
52 RY*(19)C1 3867 0.000000656 - 2.564493599
53 RY*(20)C1 3868 0.000002639 - 3.531000568
54 RY*(21)C1 3869 0.000000664 - 21.509717499
55 RY*(22)C1 3870 0.000000810 - 2.029391900
56 RY*(1)C2 3871 0.002513509 - 0.724347029
57 RY*(2)C2 3872 0.001436167 - 0.836762434
58 RY*(3)C2 3873 0.000352857 - 0.777208687
59 RY*(4)C2 3874 0.000257897 - 1.647481282
60 RY*(5)C2 3875 0.000182685 - 1.280250970
61 RY*(6)C2 3876 0.000138891 - 1.119643225
62 RY*(7)C2 3877 0.000106163 - 1.173582462
63 RY*(8)C2 3878 0.000081702 - 1.238516884
64 RY*(9)C2 3879 0.000061241 - 1.133250971
65 RY*(10)C2 3880 0.000039816 - 0.868908418
66 RY*(11)C2 3881 0.000019471 - 0.632126117
67 RY*(12)C2 3882 0.000003604 - 2.351423825
68 RY*(13)C2 3883 0.000002740 - 2.246833969
69 RY*(14)C2 3884 0.000005777 - 2.564073020
70 RY*(15)C2 3885 0.000000328 - 22.997860931
71 RY*(16)C2 3886 0.000001930 - 3.151756247
72 RY*(17)C2 3887 0.000008605 - 2.859951474
73 RY*(18)C2 3888 0.000002476 - 3.483789187
74 RY*(19)C2 3889 0.000001855 - 2.421876903
75 RY*(20)C2 3890 0.000004154 - 3.214154051
76 RY*(21)C2 3891 0.000005882 - 0.824112597
77 RY*(22)C2 3892 0.000000810 - 3.399291223
78 RY*(1)H3 3893 0.000494262 - 0.900140902
79 RY*(2)H3 3894 0.000167171 - 2.050154766
80 RY*(3)H3 3895 0.000113971 - 2.012888223
81 RY*(4)H3 3896 0.000063038 - 2.219072607
82 RY*(5)H3 3897 0.000025395 - 2.635504104
83 RY*(1)H4 3898 0.000828196 - 0.878606638
84 RY*(2)H4 3899 0.000150713 - 2.023025827
85 RY*(3)H4 3900 0.000112675 - 1.989937238
86 RY*(4)H4 3901 0.000079170 - 2.463531237
87 RY*(5)H4 3902 0.000031543 - 2.441305595
88 RY*(1)H5 3903 0.000698119 - 0.769219702
89 RY*(2)H5 3904 0.000154939 - 2.055448974
90 RY*(3)H5 3905 0.000096847 - 2.036598477
91 RY*(4)H5 3906 0.000062159 - 2.253615193
92 RY*(5)H5 3907 0.000026153 - 2.661660131
93 RY*(1)C6 3908 0.002513509 - 0.724347029
94 RY*(2)C6 3909 0.001436167 - 0.836762434
95 RY*(3)C6 3910 0.000352857 - 0.777208687
96 RY*(4)C6 3911 0.000257897 - 1.647481290
97 RY*(5)C6 3912 0.000182685 - 1.280250971
98 RY*(6)C6 3913 0.000138891 - 1.119643223
99 RY*(7)C6 3914 0.000106163 - 1.173582463
100 RY*(8)C6 3915 0.000081702 - 1.238516876
101 RY*(9)C6 3916 0.000061241 - 1.133250989
102 RY*(10)C6 3917 0.000039816 - 0.868908411
103 RY*(11)C6 3918 0.000019471 - 0.632126072
104 RY*(12)C6 3919 0.000003604 - 2.351423827
105 RY*(13)C6 3920 0.000002740 - 2.246833967
106 RY*(14)C6 3921 0.000005777 - 2.564073070
107 RY*(15)C6 3922 0.000000328 - 22.997860894
108 RY*(16)C6 3923 0.000001930 - 3.151756233
109 RY*(17)C6 3924 0.000008605 - 2.859951563
110 RY*(18)C6 3925 0.000002476 - 3.483789223
111 RY*(19)C6 3926 0.000001855 - 2.421876897
112 RY*(20)C6 3927 0.000004154 - 3.214153985
113 RY*(21)C6 3928 0.000005882 - 0.824112583
114 RY*(22)C6 3929 0.000000810 - 3.399291219
115 RY*(1)H7 3930 0.000494262 - 0.900140902
116 RY*(2)H7 3931 0.000167171 - 2.050154766
117 RY*(3)H7 3932 0.000113971 - 2.012888223
118 RY*(4)H7 3933 0.000063038 - 2.219072607
119 RY*(5)H7 3934 0.000025395 - 2.635504104
120 RY*(1)H8 3935 0.000698119 - 0.769219702
121 RY*(2)H8 3936 0.000154939 - 2.055448974
122 RY*(3)H8 3937 0.000096847 - 2.036598477
123 RY*(4)H8 3938 0.000062159 - 2.253615193
124 RY*(5)H8 3939 0.000026153 - 2.661660131
125 RY*(1)H9 3940 0.000828196 - 0.878606638
126 RY*(2)H9 3941 0.000150713 - 2.023025827
127 RY*(3)H9 3942 0.000112675 - 1.989937238
128 RY*(4)H9 3943 0.000079170 - 2.463531238
129 RY*(5)H9 3944 0.000031543 - 2.441305595
130 RY*(1)C10 3945 0.007809103 - 1.235936657
131 RY*(2)C10 3946 0.003625958 - 1.151282790
132 RY*(3)C10 3947 0.003547760 - 0.716897563
133 RY*(4)C10 3948 0.001351245 - 1.223170829
134 RY*(5)C10 3949 0.000933733 - 2.673990900
135 RY*(6)C10 3950 0.000650021 - 2.364541778
136 RY*(7)C10 3951 0.000475788 - 3.117214478
137 RY*(8)C10 3952 0.000342434 - 0.841935819
138 RY*(9)C10 3953 0.000226994 - 1.872552669
139 RY*(10)C10 3954 0.000172676 - 2.492147952
140 RY*(11)C10 3955 0.000098595 - 3.325417048
141 RY*(12)C10 3956 0.000074941 - 1.246787742
142 RY*(13)C10 3957 0.000062098 - 2.794958680
143 RY*(14)C10 3958 0.000068763 - 2.548550886
144 RY*(15)C10 3959 0.000057035 - 3.061137347
145 RY*(16)C10 3960 0.000037146 - 3.145893063
146 RY*(17)C10 3961 0.000033219 - 2.027622790
147 RY*(18)C10 3962 0.000002385 - 19.317525101
148 RY*(19)C10 3963 0.000000198 - 1.403281839
149 RY*(20)C10 3964 0.000000165 - 3.016524812
150 RY*(21)C10 3965 0.000006505 - 2.314115873
151 RY*(22)C10 3966 0.000001241 - 3.334339495
152 RY*(1)C11 3967 0.006225676 - 1.336986676
153 RY*(2)C11 3968 0.002289556 - 1.190358481
154 RY*(3)C11 3969 0.000967303 - 1.711252110
155 RY*(4)C11 3970 0.000886969 - 0.534445265
156 RY*(5)C11 3971 0.000556336 - 1.909342057
157 RY*(6)C11 3972 0.000418737 - 2.606444979
158 RY*(7)C11 3973 0.000308746 - 1.404650275
159 RY*(8)C11 3974 0.000181212 - 1.716477347
160 RY*(9)C11 3975 0.000116068 - 1.431231409
161 RY*(10)C11 3976 0.000082534 - 2.354604976
162 RY*(11)C11 3977 0.000055702 - 0.725678670
163 RY*(12)C11 3978 0.000041864 - 2.670916630
164 RY*(13)C11 3979 0.000021874 - 2.546204332
165 RY*(14)C11 3980 0.000012084 - 2.914199510
166 RY*(15)C11 3981 0.000011033 - 1.132309522
167 RY*(16)C11 3982 0.000009063 - 2.320741200
168 RY*(17)C11 3983 0.000018680 - 3.548565056
169 RY*(18)C11 3984 0.000011626 - 2.527315568
170 RY*(19)C11 3985 0.000018232 - 2.146791648
171 RY*(20)C11 3986 0.000003775 - 2.835634067
172 RY*(21)C11 3987 0.000002795 - 20.021391678
173 RY*(22)C11 3988 0.000002747 - 3.514579200
174 RY*(1)C12 3989 0.006716120 - 1.252932037
175 RY*(2)C12 3990 0.002185109 - 1.324606871
176 RY*(3)C12 3991 0.001060474 - 0.462020699
177 RY*(4)C12 3992 0.000810871 - 1.734207011
178 RY*(5)C12 3993 0.000558826 - 1.745417599
179 RY*(6)C12 3994 0.000390512 - 2.881899259
180 RY*(7)C12 3995 0.000159088 - 2.469864130
181 RY*(8)C12 3996 0.000130185 - 1.942658233
182 RY*(9)C12 3997 0.000081584 - 1.415525576
183 RY*(10)C12 3998 0.000047616 - 2.776353830
184 RY*(11)C12 3999 0.000032932 - 2.386431857
185 RY*(12)C12 4000 0.000003776 - 2.806300067
186 RY*(13)C12 4001 0.000012307 - 3.148696324
187 RY*(14)C12 4002 0.000009939 - 2.032576454
188 RY*(15)C12 4003 0.000005757 - 1.311336150
189 RY*(16)C12 4004 0.000001631 - 2.951040785
190 RY*(17)C12 4005 0.000009152 - 1.515700855
191 RY*(18)C12 4006 0.000002632 - 1.568790755
192 RY*(19)C12 4007 0.000006549 - 2.955852388
193 RY*(20)C12 4008 0.000001126 - 0.449300474
194 RY*(21)C12 4009 0.000001735 - 19.721503633
195 RY*(22)C12 4010 0.000001767 - 3.253544012
196 RY*(1)C13 4011 0.006321927 - 1.290264500
197 RY*(2)C13 4012 0.002163413 - 1.355610789
198 RY*(3)C13 4013 0.001149384 - 0.424107544
199 RY*(4)C13 4014 0.000857568 - 1.678759546
200 RY*(5)C13 4015 0.000662459 - 1.421068168
201 RY*(6)C13 4016 0.000360200 - 3.073220393
202 RY*(7)C13 4017 0.000168552 - 2.094010548
203 RY*(8)C13 4018 0.000121327 - 1.734777590
204 RY*(9)C13 4019 0.000067574 - 2.553041217
205 RY*(10)C13 4020 0.000048140 - 2.390342546
206 RY*(11)C13 4021 0.000011302 - 1.919494903
207 RY*(12)C13 4022 0.000011001 - 2.984836508
208 RY*(13)C13 4023 0.000000959 - 0.421370943
209 RY*(14)C13 4024 0.000010054 - 3.126442439
210 RY*(15)C13 4025 0.000001713 - 19.742077795
211 RY*(16)C13 4026 0.000001134 - 1.402067592
212 RY*(17)C13 4027 0.000000930 - 1.407174380
213 RY*(18)C13 4028 0.000000427 - 2.860993543
214 RY*(19)C13 4029 0.000005352 - 1.196654079
215 RY*(20)C13 4030 0.000006212 - 2.850472541
216 RY*(21)C13 4031 0.000000145 - 2.795734119
217 RY*(22)C13 4032 0.000004279 - 3.376332866
218 RY*(1)C14 4033 0.006641938 - 1.258830670
219 RY*(2)C14 4034 0.002190890 - 1.329758475
220 RY*(3)C14 4035 0.001024348 - 0.424994575
221 RY*(4)C14 4036 0.000842254 - 1.648199045
222 RY*(5)C14 4037 0.000547239 - 1.737769457
223 RY*(6)C14 4038 0.000393372 - 3.033117975
224 RY*(7)C14 4039 0.000157258 - 2.426652709
225 RY*(8)C14 4040 0.000120581 - 2.315243004
226 RY*(9)C14 4041 0.000075067 - 1.299671609
227 RY*(10)C14 4042 0.000053145 - 2.751505676
228 RY*(11)C14 4043 0.000025875 - 2.286960342
229 RY*(12)C14 4044 0.000027012 - 2.771772514
230 RY*(13)C14 4045 0.000006480 - 2.669846531
231 RY*(14)C14 4046 0.000001385 - 1.424605178
232 RY*(15)C14 4047 0.000004022 - 2.110451411
233 RY*(16)C14 4048 0.000001926 - 1.385501591
234 RY*(17)C14 4049 0.000003952 - 1.841246309
235 RY*(18)C14 4050 0.000003670 - 2.501287727
236 RY*(19)C14 4051 0.000001507 - 20.321566968
237 RY*(20)C14 4052 0.000002257 - 0.433267411
238 RY*(21)C14 4053 0.000001345 - 2.801928624
239 RY*(22)C14 4054 0.000001171 - 3.327747600
240 RY*(1)C15 4055 0.006405069 - 1.329582408
241 RY*(2)C15 4056 0.002037327 - 1.125353266
242 RY*(3)C15 4057 0.001103229 - 0.521340330
243 RY*(4)C15 4058 0.000952351 - 1.926259601
244 RY*(5)C15 4059 0.000527114 - 1.838660988
245 RY*(6)C15 4060 0.000400640 - 2.527780069
246 RY*(7)C15 4061 0.000258828 - 1.454988637
247 RY*(8)C15 4062 0.000153491 - 2.218923587
248 RY*(9)C15 4063 0.000056245 - 2.853591378
249 RY*(10)C15 4064 0.000050161 - 1.566803489
250 RY*(11)C15 4065 0.000045264 - 0.769382073
251 RY*(12)C15 4066 0.000052829 - 2.009554515
252 RY*(13)C15 4067 0.000027096 - 1.508962092
253 RY*(14)C15 4068 0.000021398 - 2.711902819
254 RY*(15)C15 4069 0.000002316 - 19.970274409
255 RY*(16)C15 4070 0.000000086 - 3.293939148
256 RY*(17)C15 4071 0.000001278 - 2.281942423
257 RY*(18)C15 4072 0.000009376 - 1.718531397
258 RY*(19)C15 4073 0.000007679 - 1.869536225
259 RY*(20)C15 4074 0.000004395 - 3.112308404
260 RY*(21)C15 4075 0.000009286 - 2.804521391
261 RY*(22)C15 4076 0.000001117 - 3.384881012
262 RY*(1)H16 4077 0.000781632 - 1.484140137
263 RY*(2)H16 4078 0.000199371 - 1.959049217
264 RY*(3)H16 4079 0.000178282 - 1.970116455
265 RY*(4)H16 4080 0.000052530 - 2.605568647
266 RY*(5)H16 4081 0.000032281 - 2.572833889
267 RY*(1)H17 4082 0.000559760 - 1.136555578
268 RY*(2)H17 4083 0.000204887 - 1.922832141
269 RY*(3)H17 4084 0.000159831 - 2.157117678
270 RY*(4)H17 4085 0.000046278 - 2.621338556
271 RY*(5)H17 4086 0.000048000 - 2.617287721
272 RY*(1)H18 4087 0.000469607 - 1.156994740
273 RY*(2)H18 4088 0.000206750 - 1.922995902
274 RY*(3)H18 4089 0.000160682 - 2.149103365
275 RY*(4)H18 4090 0.000050202 - 2.553037665
276 RY*(5)H18 4091 0.000035378 - 2.651534717
277 RY*(1)H19 4092 0.000572605 - 1.159510365
278 RY*(2)H19 4093 0.000201420 - 1.922604701
279 RY*(3)H19 4094 0.000163505 - 2.168631384
280 RY*(4)H19 4095 0.000054433 - 2.560484838
281 RY*(5)H19 4096 0.000037620 - 2.666154700
282 RY*(1)H20 4097 0.000788519 - 1.370216523
283 RY*(2)H20 4098 0.000221023 - 1.963574610
284 RY*(3)H20 4099 0.000162764 - 2.141899300
285 RY*(4)H20 4100 0.000044805 - 2.674452466
286 RY*(5)H20 4101 0.000045316 - 2.517281359
287 RY*(1)H21 4102 0.002491449 - 0.463564652
288 RY*(2)H21 4103 0.000141051 - 2.381805161
289 RY*(3)H21 4104 0.000142095 - 2.238364393
290 RY*(4)H21 4105 0.000096935 - 2.352485231
291 RY*(5)H21 4106 0.000036249 - 2.955060779
292 BD*(1)C1-C2 0.016540076 - 0.377155654
293 BD*(1)C1-C6 0.016540076 - 0.377155654
294 BD*(1)C1-C10 0.030346234 - 0.422408425
295 BD*(1)C1-H21 0.022441318 - 0.393124545
296 BD*(1)C2-H3 0.005721330 - 0.411451015
297 BD*(1)C2-H4 0.008891047 - 0.402975590
298 BD*(1)C2-H5 0.006410069 - 0.405604276
299 BD*(1)C6-H7 0.005721330 - 0.411451015
300 BD*(1)C6-H8 0.006410069 - 0.405604276
301 BD*(1)C6-H9 0.008891047 - 0.402975590
302 BD*(1)C10-C11 0.026462604 - 0.572538188
303 BD*(1)C10-C15 0.022932318 - 0.576943270
304 BD*(2)C10-C15 0.336040792 - 0.043123279
305 BD*(1)C11-C12 0.015592617 - 0.579764342
306 BD*(2)C11-C12 0.327124971 - 0.035747353
307 BD*(1)C11-H20 0.015426978 - 0.438761943
308 BD*(1)C12-C13 0.016478636 - 0.576291641
309 BD*(1)C12-H19 0.014161241 - 0.436593228
310 BD*(1)C13-C14 0.016370573 - 0.579598931
311 BD*(2)C13-C14 0.333269388 - 0.034723929
312 BD*(1)C13-H18 0.014197573 - 0.439263583
313 BD*(1)C14-C15 0.015720225 - 0.575933827
314 BD*(1)C14-H17 0.013974468 - 0.437603187
315 BD*(1)C15-H16 0.015512381 - 0.436298268

Quote

The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker