WebMO Job Summary

273138: C9H10 cis beta-methylstyrene C1, 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 C9H10
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -349.065504969 Hartree
Dipole Moment 0.3856 Debye
Server class (274082)
CPU time 443.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.7993065 0.12673122351
b 1.0739930 0.03582455033
c 0.8791570 0.02932552092

Partial Charges

Atom Symbol Charge
1 C -0.606715  
2 C 0.070286  
3 C -0.447331  
4 C 1.333815  
5 C -0.347303  
6 C -0.101427  
7 C -0.114593  
8 C -0.086228  
9 C -0.689654  
10 H 0.098912  
11 H 0.082696  
12 H 0.082767  
13 H 0.083061  
14 H 0.083194  
15 H 0.082820  
16 H 0.081382  
17 H 0.136668  
18 H 0.134776  
19 H 0.122872  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.18535
2 - 2 - -10.17641
3 - 2 - -10.1755
4 - 2 - -10.17535
5 - 2 - -10.17443
6 - 2 - -10.17428
7 - 2 - -10.17411
8 - 2 - -10.17202
9 - 2 - -10.16768
10 - 2 - -0.86465
11 - 2 - -0.80373
12 - 2 - -0.75363
13 - 2 - -0.74882
14 - 2 - -0.69121
15 - 2 - -0.61398
16 - 2 - -0.60902
17 - 2 - -0.5533
18 - 2 - -0.50552
19 - 2 - -0.4832
20 - 2 - -0.46204
21 - 2 - -0.44533
22 - 2 - -0.42644
23 - 2 - -0.42549
24 - 2 - -0.41621
25 - 2 - -0.38193
26 - 2 - -0.37775
27 - 2 - -0.36897
28 - 2 - -0.34595
29 - 2 - -0.33667
30 - 2 - -0.29032
31 - 2 - -0.25897
32 - 2 - -0.23082
33 - 0 - -0.03621
34 - 0 - -0.01618
35 - 0 - 0.00065
36 - 0 - 0.01349
37 - 0 - 0.01822
38 - 0 - 0.02695
39 - 0 - 0.0348
40 - 0 - 0.03723
41 - 0 - 0.04697
42 - 0 - 0.0549
43 - 0 - 0.05751
44 - 0 - 0.06316
45 - 0 - 0.06942
46 - 0 - 0.07084
47 - 0 - 0.08735
48 - 0 - 0.09261
49 - 0 - 0.0968
50 - 0 - 0.10401
51 - 0 - 0.11363
52 - 0 - 0.12773
53 - 0 - 0.12939
54 - 0 - 0.13551
55 - 0 - 0.13695
56 - 0 - 0.14096
57 - 0 - 0.14421
58 - 0 - 0.15524
59 - 0 - 0.16633
60 - 0 - 0.17273
61 - 0 - 0.17379
62 - 0 - 0.17664
63 - 0 - 0.18113
64 - 0 - 0.18795
65 - 0 - 0.19073
66 - 0 - 0.2021
67 - 0 - 0.20272
68 - 0 - 0.20672
69 - 0 - 0.21665
70 - 0 - 0.22144
71 - 0 - 0.22528
72 - 0 - 0.23012
73 - 0 - 0.23202
74 - 0 - 0.23339
75 - 0 - 0.23989
76 - 0 - 0.24905
77 - 0 - 0.25533
78 - 0 - 0.26109
79 - 0 - 0.26476
80 - 0 - 0.2688
81 - 0 - 0.27855
82 - 0 - 0.28382
83 - 0 - 0.29801
84 - 0 - 0.31771
85 - 0 - 0.32594
86 - 0 - 0.32752
87 - 0 - 0.33199
88 - 0 - 0.36936
89 - 0 - 0.3963
90 - 0 - 0.40953
91 - 0 - 0.42772
92 - 0 - 0.43535
93 - 0 - 0.47176
94 - 0 - 0.49349
95 - 0 - 0.50087
96 - 0 - 0.51168
97 - 0 - 0.51608
98 - 0 - 0.52503
99 - 0 - 0.52564
100 - 0 - 0.52954
101 - 0 - 0.53791
102 - 0 - 0.54466
103 - 0 - 0.55234
104 - 0 - 0.56331
105 - 0 - 0.57014
106 - 0 - 0.59371
107 - 0 - 0.59709
108 - 0 - 0.59849
109 - 0 - 0.60075
110 - 0 - 0.62187
111 - 0 - 0.63164
112 - 0 - 0.63929
113 - 0 - 0.64386
114 - 0 - 0.64833
115 - 0 - 0.65313
116 - 0 - 0.65995
117 - 0 - 0.6745
118 - 0 - 0.67764
119 - 0 - 0.6869
120 - 0 - 0.69368
121 - 0 - 0.70481
122 - 0 - 0.70892
123 - 0 - 0.71876
124 - 0 - 0.73564
125 - 0 - 0.74224
126 - 0 - 0.76512
127 - 0 - 0.77829
128 - 0 - 0.78173
129 - 0 - 0.78541
130 - 0 - 0.79802
131 - 0 - 0.8037
132 - 0 - 0.81087
133 - 0 - 0.82245
134 - 0 - 0.82628
135 - 0 - 0.83035
136 - 0 - 0.84553
137 - 0 - 0.85881
138 - 0 - 0.86913
139 - 0 - 0.88272
140 - 0 - 0.89438
141 - 0 - 0.92075
142 - 0 - 0.93566
143 - 0 - 0.95718
144 - 0 - 1.00205
145 - 0 - 1.01859
146 - 0 - 1.04383
147 - 0 - 1.06294
148 - 0 - 1.08155
149 - 0 - 1.09578
150 - 0 - 1.12143
151 - 0 - 1.15148
152 - 0 - 1.15403
153 - 0 - 1.16629
154 - 0 - 1.20689
155 - 0 - 1.22224
156 - 0 - 1.24322
157 - 0 - 1.25581
158 - 0 - 1.26137
159 - 0 - 1.27906
160 - 0 - 1.30405
161 - 0 - 1.31096
162 - 0 - 1.32563
163 - 0 - 1.33368
164 - 0 - 1.35078
165 - 0 - 1.35369
166 - 0 - 1.3676
167 - 0 - 1.39099
168 - 0 - 1.43412
169 - 0 - 1.4629
170 - 0 - 1.4641
171 - 0 - 1.4829
172 - 0 - 1.50555
173 - 0 - 1.51305
174 - 0 - 1.52232
175 - 0 - 1.55388
176 - 0 - 1.57474
177 - 0 - 1.59372
178 - 0 - 1.63168
179 - 0 - 1.65453
180 - 0 - 1.67292
181 - 0 - 1.69051
182 - 0 - 1.72225
183 - 0 - 1.75287
184 - 0 - 1.7836
185 - 0 - 1.79428
186 - 0 - 1.8146
187 - 0 - 1.84479
188 - 0 - 1.9166
189 - 0 - 1.9292
190 - 0 - 1.95693
191 - 0 - 2.00739
192 - 0 - 2.05217
193 - 0 - 2.11162
194 - 0 - 2.16648
195 - 0 - 2.18674
196 - 0 - 2.20788
197 - 0 - 2.22786
198 - 0 - 2.26153
199 - 0 - 2.29177
200 - 0 - 2.32829
201 - 0 - 2.34272
202 - 0 - 2.34491
203 - 0 - 2.36255
204 - 0 - 2.41934
205 - 0 - 2.51495
206 - 0 - 2.55215
207 - 0 - 2.56916
208 - 0 - 2.59745
209 - 0 - 2.64836
210 - 0 - 2.65821
211 - 0 - 2.66885
212 - 0 - 2.68044
213 - 0 - 2.70772
214 - 0 - 2.74211
215 - 0 - 2.75469
216 - 0 - 2.75986
217 - 0 - 2.77399
218 - 0 - 2.77944
219 - 0 - 2.81446
220 - 0 - 2.84285
221 - 0 - 2.84542
222 - 0 - 2.86238
223 - 0 - 2.86456
224 - 0 - 2.89548
225 - 0 - 2.92459
226 - 0 - 2.94289
227 - 0 - 2.97834
228 - 0 - 3.00017
229 - 0 - 3.06496
230 - 0 - 3.09276
231 - 0 - 3.09644
232 - 0 - 3.11525
233 - 0 - 3.12554
234 - 0 - 3.14338
235 - 0 - 3.16895
236 - 0 - 3.19731
237 - 0 - 3.22399
238 - 0 - 3.24117
239 - 0 - 3.24481
240 - 0 - 3.27305
241 - 0 - 3.28278
242 - 0 - 3.29915
243 - 0 - 3.30429
244 - 0 - 3.32487
245 - 0 - 3.33175
246 - 0 - 3.34034
247 - 0 - 3.38136
248 - 0 - 3.40343
249 - 0 - 3.41947
250 - 0 - 3.4409
251 - 0 - 3.46696
252 - 0 - 3.47624
253 - 0 - 3.48479
254 - 0 - 3.50034
255 - 0 - 3.52678
256 - 0 - 3.53269
257 - 0 - 3.55954
258 - 0 - 3.58175
259 - 0 - 3.59257
260 - 0 - 3.60555
261 - 0 - 3.61199
262 - 0 - 3.6235
263 - 0 - 3.64546
264 - 0 - 3.65807
265 - 0 - 3.66819
266 - 0 - 3.70737
267 - 0 - 3.71413
268 - 0 - 3.73189
269 - 0 - 3.7474
270 - 0 - 3.75715
271 - 0 - 3.78116
272 - 0 - 3.79771
273 - 0 - 3.83508
274 - 0 - 3.84266
275 - 0 - 3.87273
276 - 0 - 3.88129
277 - 0 - 3.92045
278 - 0 - 3.94383
279 - 0 - 3.95228
280 - 0 - 3.97531
281 - 0 - 3.99801
282 - 0 - 4.10529
283 - 0 - 4.13281
284 - 0 - 4.20059
285 - 0 - 4.22274
286 - 0 - 4.2833
287 - 0 - 4.45303
288 - 0 - 4.54096
289 - 0 - 4.56805
290 - 0 - 4.65804
291 - 0 - 4.79391
292 - 0 - 4.82458
293 - 0 - 5.04039
294 - 0 - 5.29673
295 - 0 - 23.66051
296 - 0 - 23.81706
297 - 0 - 23.99864
298 - 0 - 24.01871
299 - 0 - 24.03028
300 - 0 - 24.08005
301 - 0 - 24.11286
302 - 0 - 24.13749
303 - 0 - 24.2614
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.61768  
2 C -0.15184  
3 C -0.21427  
4 C -0.07575  
5 C -0.18452  
6 C -0.19956  
7 C -0.20600  
8 C -0.19861  
9 C -0.19341  
10 H 0.20532  
11 H 0.20428  
12 H 0.20456  
13 H 0.20483  
14 H 0.20315  
15 H 0.20063  
16 H 0.18961  
17 H 0.21080  
18 H 0.21008  
19 H 0.20840  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999329321 - -10.025522554
2 C1 Val(2S) 1.087990238 - -0.250799795
3 C1 Ryd(4S) 0.001333014 - 0.799666837
4 C1 Ryd(3S) 0.000083473 - 0.740183380
5 C1 Ryd(5S) 0.000001335 - 23.190390368
6 C1 Val(2p) 1.213190563 - -0.095725753
7 C1 Ryd(3p) 0.002609962 - 0.601231048
8 C1 Ryd(4p) 0.000117282 - 0.612713427
9 C1 Ryd(5p) 0.000026346 - 2.893968907
10 C1 Val(2p) 1.119059182 - -0.093517967
11 C1 Ryd(3p) 0.001142206 - 0.488843159
12 C1 Ryd(4p) 0.000215313 - 0.724418507
13 C1 Ryd(5p) 0.000108812 - 2.821594378
14 C1 Val(2p) 1.186112227 - -0.096549509
15 C1 Ryd(3p) 0.000879445 - 0.563852941
16 C1 Ryd(4p) 0.000182099 - 0.617160568
17 C1 Ryd(5p) 0.000045536 - 2.824291387
18 C1 Ryd(3d) 0.000546744 - 1.802184011
19 C1 Ryd(4d) 0.000135405 - 2.847398599
20 C1 Ryd(3d) 0.001544378 - 1.908600695
21 C1 Ryd(4d) 0.000054255 - 2.951121979
22 C1 Ryd(3d) 0.001342099 - 1.935807871
23 C1 Ryd(4d) 0.000052352 - 2.973308974
24 C1 Ryd(3d) 0.001110672 - 1.886362767
25 C1 Ryd(4d) 0.000060076 - 2.904373275
26 C1 Ryd(3d) 0.000389158 - 1.635996832
27 C1 Ryd(4d) 0.000021435 - 2.674963228
28 C2 Cor(1S) 1.999120088 - -10.033390460
29 C2 Val(2S) 0.960733438 - -0.178400249
30 C2 Ryd(3S) 0.001403556 - 0.978977169
31 C2 Ryd(4S) 0.000202344 - 1.407973565
32 C2 Ryd(5S) 0.000001836 - 21.511753734
33 C2 Val(2p) 1.133761048 - -0.047834191
34 C2 Ryd(4p) 0.004467935 - 0.684662920
35 C2 Ryd(3p) 0.000262963 - 0.429586141
36 C2 Ryd(5p) 0.000138018 - 3.595741150
37 C2 Val(2p) 1.048355858 - -0.054099637
38 C2 Ryd(4p) 0.003766704 - 0.835195276
39 C2 Ryd(3p) 0.000352610 - 0.456845729
40 C2 Ryd(5p) 0.000135027 - 3.177112502
41 C2 Val(2p) 0.991975220 - -0.094683628
42 C2 Ryd(4p) 0.002356633 - 0.552216118
43 C2 Ryd(3p) 0.000270572 - 0.427033099
44 C2 Ryd(5p) 0.000074870 - 2.834987098
45 C2 Ryd(3d) 0.001000494 - 2.193253830
46 C2 Ryd(4d) 0.000443578 - 3.154229673
47 C2 Ryd(3d) 0.000545184 - 1.848016767
48 C2 Ryd(4d) 0.000060550 - 2.747552462
49 C2 Ryd(3d) 0.000485209 - 1.920045365
50 C2 Ryd(4d) 0.000119948 - 2.798731049
51 C2 Ryd(3d) 0.000608995 - 2.131667917
52 C2 Ryd(4d) 0.000395714 - 3.092575601
53 C2 Ryd(3d) 0.000613613 - 1.948746585
54 C2 Ryd(4d) 0.000188202 - 2.802270416
55 C3 Cor(1S) 1.999024012 - -10.023414428
56 C3 Val(2S) 0.942178437 - -0.156256933
57 C3 Ryd(4S) 0.001765422 - 0.979929955
58 C3 Ryd(3S) 0.000111285 - 0.701219218
59 C3 Ryd(5S) 0.000013830 - 22.351126481
60 C3 Val(2p) 1.063809211 - -0.042117286
61 C3 Ryd(4p) 0.003908397 - 0.889198559
62 C3 Ryd(3p) 0.000530721 - 0.539000302
63 C3 Ryd(5p) 0.000176507 - 3.423949670
64 C3 Val(2p) 1.143120153 - -0.060154804
65 C3 Ryd(4p) 0.007567795 - 0.884429014
66 C3 Ryd(3p) 0.000264485 - 0.383780106
67 C3 Ryd(5p) 0.000056068 - 3.471250747
68 C3 Val(2p) 1.044687749 - -0.098481739
69 C3 Ryd(4p) 0.002058659 - 0.566441796
70 C3 Ryd(3p) 0.000341700 - 0.356272320
71 C3 Ryd(5p) 0.000041664 - 2.953652254
72 C3 Ryd(3d) 0.000634615 - 2.115009641
73 C3 Ryd(4d) 0.000370875 - 3.307275062
74 C3 Ryd(3d) 0.000562533 - 1.803934615
75 C3 Ryd(4d) 0.000120270 - 2.977944901
76 C3 Ryd(3d) 0.000444916 - 1.724029361
77 C3 Ryd(4d) 0.000194788 - 2.871458700
78 C3 Ryd(3d) 0.000844714 - 2.204875731
79 C3 Ryd(4d) 0.000608827 - 3.458152295
80 C3 Ryd(3d) 0.000757877 - 1.875951105
81 C3 Ryd(4d) 0.000074785 - 2.995770388
82 C4 Cor(1S) 1.998994828 - -10.036376529
83 C4 Val(2S) 0.884147637 - -0.129716279
84 C4 Ryd(4S) 0.000605902 - 1.253789054
85 C4 Ryd(3S) 0.000114666 - 1.032871327
86 C4 Ryd(5S) 0.000011429 - 21.381712051
87 C4 Val(2p) 1.077679432 - -0.056728772
88 C4 Ryd(4p) 0.007734920 - 1.201331705
89 C4 Ryd(3p) 0.000113223 - 0.642422938
90 C4 Ryd(5p) 0.000109500 - 3.561405645
91 C4 Val(2p) 1.090754040 - -0.061447555
92 C4 Ryd(4p) 0.004288358 - 1.112829775
93 C4 Ryd(3p) 0.000255876 - 0.539893949
94 C4 Ryd(5p) 0.000171025 - 3.587188135
95 C4 Val(2p) 1.003439436 - -0.098087480
96 C4 Ryd(4p) 0.001398340 - 0.616586995
97 C4 Ryd(3p) 0.000253622 - 0.452547421
98 C4 Ryd(5p) 0.000050448 - 2.867791470
99 C4 Ryd(3d) 0.000829321 - 2.084553415
100 C4 Ryd(4d) 0.000764362 - 3.716365105
101 C4 Ryd(3d) 0.000450090 - 1.282655267
102 C4 Ryd(4d) 0.000205309 - 3.461809259
103 C4 Ryd(3d) 0.000222884 - 1.339285288
104 C4 Ryd(4d) 0.000298811 - 3.434784905
105 C4 Ryd(3d) 0.000849849 - 2.071797982
106 C4 Ryd(4d) 0.000938908 - 3.701948131
107 C4 Ryd(3d) 0.000979866 - 1.651326824
108 C4 Ryd(4d) 0.000091353 - 3.543030726
109 C5 Cor(1S) 1.999064109 - -10.025325368
110 C5 Val(2S) 0.940056432 - -0.156447919
111 C5 Ryd(3S) 0.001230100 - 1.111963770
112 C5 Ryd(4S) 0.000093481 - 1.259845731
113 C5 Ryd(5S) 0.000011802 - 21.204967250
114 C5 Val(2p) 1.063783923 - -0.050159921
115 C5 Ryd(4p) 0.003707600 - 0.905778507
116 C5 Ryd(3p) 0.000462979 - 0.536716574
117 C5 Ryd(5p) 0.000170928 - 3.433312899
118 C5 Val(2p) 1.161189908 - -0.055231829
119 C5 Ryd(4p) 0.006299025 - 1.085844155
120 C5 Ryd(3p) 0.000258570 - 0.391625479
121 C5 Ryd(5p) 0.000087883 - 3.506238922
122 C5 Val(2p) 1.001634194 - -0.103829880
123 C5 Ryd(4p) 0.001227658 - 0.557854759
124 C5 Ryd(3p) 0.000409779 - 0.336913548
125 C5 Ryd(5p) 0.000035490 - 2.850011760
126 C5 Ryd(3d) 0.000734532 - 1.976534170
127 C5 Ryd(4d) 0.000448350 - 3.547135832
128 C5 Ryd(3d) 0.000390230 - 1.558890340
129 C5 Ryd(4d) 0.000169470 - 3.155633514
130 C5 Ryd(3d) 0.000421316 - 1.392441290
131 C5 Ryd(4d) 0.000072854 - 3.051272018
132 C5 Ryd(3d) 0.000648167 - 2.174538260
133 C5 Ryd(4d) 0.000703479 - 3.630217543
134 C5 Ryd(3d) 0.001129287 - 1.751496843
135 C5 Ryd(4d) 0.000079288 - 3.308235525
136 C6 Cor(1S) 1.999144975 - -10.027640453
137 C6 Val(2S) 0.948312000 - -0.163077731
138 C6 Ryd(3S) 0.001145628 - 1.344089453
139 C6 Ryd(4S) 0.000108875 - 1.470170595
140 C6 Ryd(5S) 0.000003146 - 20.602615533
141 C6 Val(2p) 1.118703538 - -0.052871394
142 C6 Ryd(4p) 0.005577612 - 0.979991074
143 C6 Ryd(3p) 0.000324237 - 0.421441860
144 C6 Ryd(5p) 0.000122080 - 3.387765392
145 C6 Val(2p) 1.105442941 - -0.052866297
146 C6 Ryd(4p) 0.005490788 - 0.926490032
147 C6 Ryd(3p) 0.000322554 - 0.456240079
148 C6 Ryd(5p) 0.000133392 - 3.385285562
149 C6 Val(2p) 1.007990814 - -0.104449995
150 C6 Ryd(4p) 0.001486510 - 0.554338514
151 C6 Ryd(3p) 0.000339992 - 0.323159868
152 C6 Ryd(5p) 0.000019155 - 2.801371669
153 C6 Ryd(3d) 0.000734010 - 2.278433674
154 C6 Ryd(4d) 0.000797966 - 3.543918325
155 C6 Ryd(3d) 0.000396087 - 1.493090135
156 C6 Ryd(4d) 0.000139644 - 3.022892409
157 C6 Ryd(3d) 0.000333162 - 1.498058271
158 C6 Ryd(4d) 0.000149660 - 3.021192869
159 C6 Ryd(3d) 0.000747183 - 2.057940329
160 C6 Ryd(4d) 0.000366873 - 3.471822071
161 C6 Ryd(3d) 0.001154495 - 1.818992724
162 C6 Ryd(4d) 0.000071362 - 3.188398759
163 C7 Cor(1S) 1.999144386 - -10.027538017
164 C7 Val(2S) 0.950147953 - -0.163977055
165 C7 Ryd(3S) 0.001173521 - 1.084813975
166 C7 Ryd(4S) 0.000104584 - 1.463479119
167 C7 Ryd(5S) 0.000005624 - 20.979970904
168 C7 Val(2p) 1.154037882 - -0.055236013
169 C7 Ryd(4p) 0.006388359 - 1.043511480
170 C7 Ryd(3p) 0.000298987 - 0.405153225
171 C7 Ryd(5p) 0.000067021 - 3.404915414
172 C7 Val(2p) 1.074121768 - -0.051216401
173 C7 Ryd(4p) 0.004800668 - 0.815639927
174 C7 Ryd(3p) 0.000427338 - 0.493673156
175 C7 Ryd(5p) 0.000181536 - 3.392066260
176 C7 Val(2p) 1.008206830 - -0.104242536
177 C7 Ryd(4p) 0.001686891 - 0.532506588
178 C7 Ryd(3p) 0.000340007 - 0.326007611
179 C7 Ryd(5p) 0.000029433 - 2.803027380
180 C7 Ryd(3d) 0.000707279 - 2.100739048
181 C7 Ryd(4d) 0.000551189 - 3.458822468
182 C7 Ryd(3d) 0.000449362 - 1.502783435
183 C7 Ryd(4d) 0.000084296 - 2.958851799
184 C7 Ryd(3d) 0.000348032 - 1.624762893
185 C7 Ryd(4d) 0.000153940 - 3.028056579
186 C7 Ryd(3d) 0.000719790 - 2.173091245
187 C7 Ryd(4d) 0.000613586 - 3.476825985
188 C7 Ryd(3d) 0.001105777 - 1.786021985
189 C7 Ryd(4d) 0.000106052 - 3.160372495
190 C8 Cor(1S) 1.999148200 - -10.027853015
191 C8 Val(2S) 0.948093350 - -0.163434881
192 C8 Ryd(4S) 0.001127381 - 1.350007462
193 C8 Ryd(3S) 0.000111405 - 0.885400027
194 C8 Ryd(5S) 0.000009468 - 21.186699859
195 C8 Val(2p) 1.065999406 - -0.050774715
196 C8 Ryd(4p) 0.004251069 - 0.811791043
197 C8 Ryd(3p) 0.000328695 - 0.535435717
198 C8 Ryd(5p) 0.000176539 - 3.348196279
199 C8 Val(2p) 1.162215714 - -0.056075872
200 C8 Ryd(4p) 0.006760693 - 1.101938852
201 C8 Ryd(3p) 0.000235503 - 0.389364010
202 C8 Ryd(5p) 0.000069269 - 3.352873214
203 C8 Val(2p) 1.003517633 - -0.103751701
204 C8 Ryd(4p) 0.001422536 - 0.548679017
205 C8 Ryd(3p) 0.000356245 - 0.334785952
206 C8 Ryd(5p) 0.000026263 - 2.809813787
207 C8 Ryd(3d) 0.000744970 - 2.129562542
208 C8 Ryd(4d) 0.000324137 - 3.426737062
209 C8 Ryd(3d) 0.000410921 - 1.709119498
210 C8 Ryd(4d) 0.000136703 - 3.018863178
211 C8 Ryd(3d) 0.000426885 - 1.540424780
212 C8 Ryd(4d) 0.000094206 - 2.898894165
213 C8 Ryd(3d) 0.000669162 - 2.258118849
214 C8 Ryd(4d) 0.000763875 - 3.479042638
215 C8 Ryd(3d) 0.001071493 - 1.852849291
216 C8 Ryd(4d) 0.000114597 - 3.125971650
217 C9 Cor(1S) 1.999049465 - -10.025304161
218 C9 Val(2S) 0.939408701 - -0.156908872
219 C9 Ryd(4S) 0.001432436 - 1.074853549
220 C9 Ryd(3S) 0.000161288 - 0.861450097
221 C9 Ryd(5S) 0.000010215 - 21.635574429
222 C9 Val(2p) 1.123131795 - -0.056479778
223 C9 Ryd(4p) 0.004552267 - 1.148589658
224 C9 Ryd(3p) 0.000270255 - 0.517185841
225 C9 Ryd(5p) 0.000127850 - 3.424892621
226 C9 Val(2p) 1.098371837 - -0.049222552
227 C9 Ryd(4p) 0.004573938 - 0.909000336
228 C9 Ryd(3p) 0.000257891 - 0.615248757
229 C9 Ryd(5p) 0.000149483 - 3.350733400
230 C9 Val(2p) 1.014724923 - -0.103060983
231 C9 Ryd(4p) 0.001409680 - 0.637159289
232 C9 Ryd(3p) 0.000631290 - 0.372107786
233 C9 Ryd(5p) 0.000027683 - 2.861307970
234 C9 Ryd(3d) 0.000857372 - 2.186707893
235 C9 Ryd(4d) 0.000678908 - 3.630967006
236 C9 Ryd(3d) 0.000443447 - 1.454692548
237 C9 Ryd(4d) 0.000158515 - 3.126524330
238 C9 Ryd(3d) 0.000468405 - 1.490862801
239 C9 Ryd(4d) 0.000096205 - 3.148389082
240 C9 Ryd(3d) 0.000864307 - 1.968623080
241 C9 Ryd(4d) 0.000368204 - 3.516810804
242 C9 Ryd(3d) 0.001149718 - 1.785008618
243 C9 Ryd(4d) 0.000038162 - 3.287742259
244 H10 Val(1S) 0.792546310 - 0.053847151
245 H10 Ryd(2S) 0.001361844 - 0.461999766
246 H10 Ryd(3S) 0.000213986 - 2.348950475
247 H10 Ryd(2p) 0.000186563 - 2.766599948
248 H10 Ryd(2p) 0.000157638 - 2.732144880
249 H10 Ryd(2p) 0.000218046 - 2.081874087
250 H11 Val(1S) 0.794322497 - 0.048113570
251 H11 Ryd(2S) 0.000589126 - 1.116044078
252 H11 Ryd(3S) 0.000148420 - 1.979002457
253 H11 Ryd(2p) 0.000069569 - 2.561897356
254 H11 Ryd(2p) 0.000388998 - 2.847585262
255 H11 Ryd(2p) 0.000199830 - 1.974460573
256 H12 Val(1S) 0.794128706 - 0.048733766
257 H12 Ryd(2S) 0.000495087 - 1.030801098
258 H12 Ryd(3S) 0.000149332 - 2.020212557
259 H12 Ryd(2p) 0.000368673 - 2.822226519
260 H12 Ryd(2p) 0.000098127 - 2.572458430
261 H12 Ryd(2p) 0.000201250 - 1.968164640
262 H13 Val(1S) 0.793800475 - 0.048397377
263 H13 Ryd(2S) 0.000550705 - 1.081851148
264 H13 Ryd(3S) 0.000152828 - 1.982419722
265 H13 Ryd(2p) 0.000244201 - 2.720806496
266 H13 Ryd(2p) 0.000203592 - 2.669353278
267 H13 Ryd(2p) 0.000217559 - 1.984169273
268 H14 Val(1S) 0.795284884 - 0.046948385
269 H14 Ryd(2S) 0.000736129 - 1.267991179
270 H14 Ryd(3S) 0.000137749 - 1.809238210
271 H14 Ryd(2p) 0.000068534 - 2.576649074
272 H14 Ryd(2p) 0.000431611 - 2.880197410
273 H14 Ryd(2p) 0.000195650 - 1.998083769
274 H15 Val(1S) 0.797864056 - 0.047656773
275 H15 Ryd(2S) 0.000722588 - 1.130197257
276 H15 Ryd(3S) 0.000103581 - 1.914879776
277 H15 Ryd(2p) 0.000069268 - 2.574195973
278 H15 Ryd(2p) 0.000361651 - 2.753288464
279 H15 Ryd(2p) 0.000252067 - 2.071237436
280 H16 Val(1S) 0.808781106 - 0.043815886
281 H16 Ryd(2S) 0.000806409 - 0.925907460
282 H16 Ryd(3S) 0.000114914 - 2.071235472
283 H16 Ryd(2p) 0.000228261 - 2.699349377
284 H16 Ryd(2p) 0.000251292 - 2.520414712
285 H16 Ryd(2p) 0.000212842 - 2.035663595
286 H17 Val(1S) 0.787437401 - 0.039687164
287 H17 Ryd(2S) 0.001146241 - 0.690601820
288 H17 Ryd(3S) 0.000118398 - 2.161643438
289 H17 Ryd(2p) 0.000200966 - 2.526230276
290 H17 Ryd(2p) 0.000151813 - 2.223293356
291 H17 Ryd(2p) 0.000140203 - 2.200628438
292 H18 Val(1S) 0.788344056 - 0.026968710
293 H18 Ryd(2S) 0.000997201 - 0.600817259
294 H18 Ryd(3S) 0.000113687 - 2.222975792
295 H18 Ryd(2p) 0.000126372 - 2.059776406
296 H18 Ryd(2p) 0.000177962 - 2.408088335
297 H18 Ryd(2p) 0.000160355 - 2.370071561
298 H19 Val(1S) 0.790291560 - 0.031997118
299 H19 Ryd(2S) 0.000795566 - 0.639064466
300 H19 Ryd(3S) 0.000084364 - 2.162033759
301 H19 Ryd(2p) 0.000159929 - 2.418508238
302 H19 Ryd(2p) 0.000108708 - 2.065335640
303 H19 Ryd(2p) 0.000160237 - 2.343534323

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.37%)p2.29(69.53%)d0.00(0.10%) 1.009719907 - -0.106645947
2 BD(1)C2(C1) 2s(33.49%)p1.98(66.44%)d0.00(0.07%) 0.991252732 - -0.103563434
3 BD(1)C1(H17) 1s(24.19%)p3.13(75.73%)d0.00(0.08%) 1.206904200 - -0.139233321
4 BD(1)H17(C1) 17s(99.98%)p0.00(0.02%) 0.787627626 - 0.041688177
5 BD(1)C1(H18) 1s(22.72%)p3.40(77.18%)d0.00(0.10%) 1.197124104 - -0.139905978
6 BD(1)H18(C1) 18s(99.98%)p0.00(0.02%) 0.788531701 - 0.028831233
7 BD(1)C1(H19) 1s(22.78%)p3.39(77.12%)d0.00(0.10%) 1.199228886 - -0.135833920
8 BD(1)H19(C1) 19s(99.98%)p0.00(0.02%) 0.790470477 - 0.033453727
9 BD(1)C2(C3) 2s(39.38%)p1.54(60.50%)d0.00(0.11%) 0.987951810 - -0.033283865
10 BD(1)C3(C2) 3s(39.14%)p1.55(60.77%)d0.00(0.09%) 1.010275297 - -0.048164009
11 BD(2)C2(C3) 2s(0.47%)p99.99(99.48%)d0.10(0.05%) 0.982768812 - -0.105162485
12 BD(2)C3(C2) 3s(0.46%)p99.99(99.51%)d0.08(0.04%) 1.029069668 - -0.105110104
13 BD(1)C2(H16) 2s(26.64%)p2.75(73.29%)d0.00(0.07%) 1.179992164 - -0.113558036
14 BD(1)H16(C2) 16s(99.96%)p0.00(0.04%) 0.809141608 - 0.046152354
15 BD(1)C3(C4) 3s(34.01%)p1.94(65.91%)d0.00(0.08%) 0.975644911 - -0.072751501
16 BD(1)C4(C3) 4s(32.27%)p2.10(67.68%)d0.00(0.05%) 1.026382477 - -0.093426441
17 BD(1)C3(H15) 3s(26.35%)p2.79(73.59%)d0.00(0.06%) 1.185899473 - -0.113804042
18 BD(1)H15(C3) 15s(99.96%)p0.00(0.04%) 0.798201539 - 0.049820133
19 BD(1)C4(C5) 4s(33.47%)p1.99(66.45%)d0.00(0.08%) 1.017087133 - -0.069609840
20 BD(1)C5(C4) 5s(35.73%)p1.80(64.16%)d0.00(0.10%) 0.978541057 - -0.051873717
21 BD(1)C4(C9) 4s(34.16%)p1.93(65.78%)d0.00(0.06%) 1.017908733 - -0.072366327
22 BD(1)C9(C4) 9s(35.64%)p1.80(64.25%)d0.00(0.11%) 0.979530343 - -0.051527021
23 BD(2)C4(C9) 4s(0.00%)p1.00(99.97%)d0.00(0.02%) 0.997493847 - -0.100319906
24 BD(2)C9(C4) 9s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.001419244 - -0.108438549
25 BD(1)C5(C6) 5s(36.10%)p1.77(63.80%)d0.00(0.10%) 0.999940066 - -0.061546400
26 BD(1)C6(C5) 6s(35.88%)p1.78(64.01%)d0.00(0.11%) 0.993412229 - -0.056805651
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.997445175 - -0.108143603
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.997220501 - -0.108759030
29 BD(1)C5(H14) 5s(28.04%)p2.56(71.92%)d0.00(0.04%) 1.197542494 - -0.127895358
30 BD(1)H14(C5) 14s(99.95%)p0.00(0.05%) 0.795667133 - 0.049493371
31 BD(1)C6(C7) 6s(35.74%)p1.80(64.15%)d0.00(0.11%) 0.998939347 - -0.061691389
32 BD(1)C7(C6) 7s(35.65%)p1.80(64.23%)d0.00(0.11%) 0.996198749 - -0.059749545
33 BD(1)C6(H13) 6s(28.26%)p2.54(71.69%)d0.00(0.04%) 1.199107716 - -0.128434855
34 BD(1)H13(C6) 13s(99.96%)p0.00(0.04%) 0.794154729 - 0.050488894
35 BD(1)C7(C8) 7s(35.70%)p1.80(64.19%)d0.00(0.11%) 0.996083616 - -0.059410896
36 BD(1)C8(C7) 8s(35.79%)p1.79(64.10%)d0.00(0.11%) 0.999174292 - -0.062021434
37 BD(2)C7(C8) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.003390135 - -0.109126570
38 BD(2)C8(C7) 8s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.997057587 - -0.108621327
39 BD(1)C7(H12) 7s(28.52%)p2.50(71.43%)d0.00(0.04%) 1.199253026 - -0.128690706
40 BD(1)H12(C7) 12s(99.96%)p0.00(0.04%) 0.794491090 - 0.050771421
41 BD(1)C8(C9) 8s(35.92%)p1.78(63.97%)d0.00(0.11%) 0.993245551 - -0.057822231
42 BD(1)C9(C8) 9s(35.99%)p1.78(63.92%)d0.00(0.10%) 1.000474758 - -0.060672609
43 BD(1)C8(H11) 8s(28.16%)p2.55(71.79%)d0.00(0.04%) 1.198351137 - -0.128119971
44 BD(1)H11(C8) 11s(99.96%)p0.00(0.04%) 0.794677437 - 0.050251521
45 BD(1)C9(H10) 9s(28.23%)p2.54(71.71%)d0.00(0.06%) 1.201076221 - -0.127095045
46 BD(1)H10(C9) 10s(99.97%)p0.00(0.03%) 0.792774684 - 0.056130495
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999326688 - -10.025436137
48 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999122654 - -10.033648602
49 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999024206 - -10.023724082
50 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998994639 - -10.036400801
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999066787 - -10.025572321
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999147776 - -10.027892661
53 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999147197 - -10.027801655
54 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999150910 - -10.028111981
55 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999051935 - -10.025565990
56 RY*(1)C1 s(5.40%)p16.74(90.35%)d0.79(4.25%) 0.002642510 - 0.770881296
57 RY*(2)C1 s(1.55%)p46.03(71.41%)d17.43(27.04%) 0.001267356 - 0.923161386
58 RY*(3)C1 s(28.67%)p1.88(53.82%)d0.61(17.51%) 0.000801793 - 1.739765947
59 RY*(4)C1 s(22.85%)p1.37(31.31%)d2.01(45.84%) 0.000317579 - 0.987729870
60 RY*(5)C1 s(4.45%)p4.02(17.88%)d17.47(77.68%) 0.000118497 - 1.089223269
61 RY*(6)C1 s(1.04%)p62.15(64.90%)d32.60(34.05%) 0.000075602 - 1.157659898
62 RY*(7)C1 s(14.20%)p3.23(45.87%)d2.81(39.92%) 0.000044370 - 0.918155995
63 RY*(8)C1 s(11.25%)p6.43(72.33%)d1.46(16.42%) 0.000049028 - 0.832977807
64 RY*(9)C1 s(31.61%)p1.38(43.65%)d0.78(24.74%) 0.000012152 - 1.990442171
65 RY*(10)C1 s(61.80%)p0.27(16.45%)d0.35(21.75%) 0.000007641 - 1.028142120
66 RY*(11)C1 s(0.24%)p99.99(96.99%)d11.58(2.77%) 0.000006048 - 0.704975933
67 RY*(12)C1 s(0.10%)p99.99(98.23%)d16.82(1.67%) 0.000003514 - 2.050775959
68 RY*(13)C1 s(2.89%)p1.41(4.06%)d32.20(93.05%) 0.000005623 - 2.901275789
69 RY*(14)C1 s(0.05%)p99.99(85.30%)d99.99(14.65%) 0.000007371 - 2.896272618
70 RY*(15)C1 s(0.02%)p99.99(25.93%)d99.99(74.05%) 0.000001465 - 2.259064854
71 RY*(16)C1 s(0.56%)p10.25(5.69%)d99.99(93.75%) 0.000002738 - 3.497388126
72 RY*(17)C1 s(5.41%)p6.04(32.68%)d11.45(61.91%) 0.000005498 - 1.617659189
73 RY*(18)C1 s(0.76%)p8.25(6.24%)d99.99(93.00%) 0.000002431 - 3.231819390
74 RY*(19)C1 s(98.40%)p0.01(1.25%)d0.00(0.35%) 0.000000203 - 22.778784093
75 RY*(20)C1 s(7.16%)p2.60(18.65%)d10.36(74.18%) 0.000002845 - 2.670948436
76 RY*(21)C1 s(0.34%)p33.47(11.51%)d99.99(88.14%) 0.000003396 - 1.599679166
77 RY*(22)C1 s(1.18%)p5.03(5.92%)d78.95(92.90%) 0.000001483 - 2.736589549
78 RY*(1)C2 s(0.90%)p99.01(89.38%)d10.76(9.71%) 0.005484468 - 1.045254605
79 RY*(2)C2 s(7.62%)p11.80(89.90%)d0.33(2.48%) 0.002182485 - 1.378065567
80 RY*(3)C2 s(1.90%)p46.29(87.96%)d5.33(10.14%) 0.001518886 - 0.730694921
81 RY*(4)C2 s(14.43%)p3.26(47.10%)d2.67(38.47%) 0.000577870 - 1.508549191
82 RY*(5)C2 s(45.50%)p0.65(29.79%)d0.54(24.71%) 0.000384723 - 1.688774723
83 RY*(6)C2 s(45.39%)p0.14(6.18%)d1.07(48.43%) 0.000208828 - 2.041769955
84 RY*(7)C2 s(11.98%)p0.92(11.03%)d6.43(76.99%) 0.000149830 - 1.994467929
85 RY*(8)C2 s(14.14%)p1.51(21.28%)d4.57(64.58%) 0.000077443 - 1.832574533
86 RY*(9)C2 s(10.75%)p2.62(28.19%)d5.68(61.05%) 0.000062189 - 2.611445243
87 RY*(10)C2 s(3.85%)p8.04(30.95%)d16.93(65.20%) 0.000042669 - 1.596432418
88 RY*(11)C2 s(4.08%)p13.18(53.83%)d10.31(42.08%) 0.000027943 - 2.194344653
89 RY*(12)C2 s(95.18%)p0.01(0.74%)d0.04(4.07%) 0.000000669 - 20.473404633
90 RY*(13)C2 s(0.97%)p87.04(84.03%)d15.54(15.00%) 0.000007548 - 0.707628129
91 RY*(14)C2 s(16.46%)p1.24(20.45%)d3.83(63.08%) 0.000005532 - 3.004536638
92 RY*(15)C2 s(3.84%)p3.14(12.05%)d21.90(84.10%) 0.000001093 - 2.604157574
93 RY*(16)C2 s(0.40%)p1.29(0.52%)d99.99(99.08%) 0.000002526 - 2.417968806
94 RY*(17)C2 s(8.22%)p1.46(12.02%)d9.70(79.75%) 0.000001965 - 1.954377538
95 RY*(18)C2 s(4.16%)p2.19(9.11%)d20.84(86.73%) 0.000002077 - 2.949890628
96 RY*(19)C2 s(1.14%)p84.39(96.53%)d2.03(2.33%) 0.000003332 - 2.787157978
97 RY*(20)C2 s(6.08%)p11.93(72.57%)d3.51(21.35%) 0.000002577 - 3.306348816
98 RY*(21)C2 s(0.60%)p18.85(11.33%)d99.99(88.06%) 0.000003730 - 1.938781194
99 RY*(22)C2 s(2.39%)p35.66(85.33%)d5.13(12.27%) 0.000003653 - 0.743356751
100 RY*(1)C3 s(0.41%)p99.99(92.82%)d16.36(6.77%) 0.008004536 - 1.034472401
101 RY*(2)C3 s(2.66%)p34.49(91.69%)d2.13(5.65%) 0.002893441 - 1.033184569
102 RY*(3)C3 s(13.27%)p5.33(70.66%)d1.21(16.08%) 0.001412470 - 1.255377330
103 RY*(4)C3 s(23.20%)p1.56(36.29%)d1.75(40.51%) 0.000658518 - 1.319759408
104 RY*(5)C3 s(19.06%)p0.46(8.84%)d3.78(72.10%) 0.000429012 - 1.691713996
105 RY*(6)C3 s(26.62%)p0.91(24.23%)d1.85(49.16%) 0.000289653 - 1.506081188
106 RY*(7)C3 s(8.08%)p3.55(28.69%)d7.82(63.23%) 0.000180950 - 1.862909482
107 RY*(8)C3 s(8.86%)p2.33(20.68%)d7.95(70.46%) 0.000185275 - 1.828004310
108 RY*(9)C3 s(7.09%)p9.56(67.83%)d3.53(25.08%) 0.000103682 - 1.122234180
109 RY*(10)C3 s(56.57%)p0.33(18.46%)d0.44(24.97%) 0.000074000 - 1.736718273
110 RY*(11)C3 s(5.59%)p4.23(23.67%)d12.65(70.74%) 0.000047644 - 2.366787129
111 RY*(12)C3 s(0.36%)p37.43(13.55%)d99.99(86.09%) 0.000028180 - 1.792559422
112 RY*(13)C3 s(96.19%)p0.01(1.08%)d0.03(2.73%) 0.000002658 - 21.133600803
113 RY*(14)C3 s(0.66%)p54.47(36.01%)d95.79(63.33%) 0.000007101 - 2.303488051
114 RY*(15)C3 s(16.91%)p2.99(50.58%)d1.92(32.51%) 0.000007387 - 1.641216315
115 RY*(16)C3 s(2.53%)p32.95(83.21%)d5.65(14.26%) 0.000009271 - 3.194264423
116 RY*(17)C3 s(2.02%)p29.48(59.67%)d18.93(38.31%) 0.000006660 - 2.110430775
117 RY*(18)C3 s(1.35%)p4.73(6.38%)d68.44(92.27%) 0.000001100 - 3.198476673
118 RY*(19)C3 s(4.55%)p13.38(60.83%)d7.62(34.63%) 0.000006191 - 1.021111710
119 RY*(20)C3 s(1.66%)p6.28(10.45%)d52.82(87.89%) 0.000005666 - 3.226950146
120 RY*(21)C3 s(1.37%)p68.35(93.75%)d3.55(4.87%) 0.000002531 - 2.962918770
121 RY*(22)C3 s(1.03%)p0.83(0.86%)d94.97(98.11%) 0.000000814 - 3.475521417
122 RY*(1)C4 s(0.42%)p99.99(95.27%)d10.15(4.30%) 0.007830480 - 1.250102431
123 RY*(2)C4 s(0.96%)p91.11(87.49%)d12.03(11.55%) 0.004707004 - 1.154639497
124 RY*(3)C4 s(0.72%)p87.69(63.19%)d50.07(36.08%) 0.001395442 - 1.841589053
125 RY*(4)C4 s(9.90%)p3.96(39.17%)d5.15(50.94%) 0.001150228 - 1.652458658
126 RY*(5)C4 s(10.52%)p1.94(20.36%)d6.57(69.12%) 0.000832530 - 2.391026008
127 RY*(6)C4 s(56.25%)p0.15(8.65%)d0.62(35.10%) 0.000549664 - 1.428047129
128 RY*(7)C4 s(0.26%)p30.22(7.84%)d99.99(91.90%) 0.000476554 - 2.815336551
129 RY*(8)C4 s(7.02%)p0.94(6.57%)d12.31(86.41%) 0.000376784 - 1.995356555
130 RY*(9)C4 s(20.26%)p0.76(15.43%)d3.17(64.31%) 0.000168123 - 3.063890363
131 RY*(10)C4 s(3.92%)p4.31(16.90%)d20.17(79.17%) 0.000096556 - 2.653361975
132 RY*(11)C4 s(23.32%)p2.75(64.22%)d0.53(12.46%) 0.000080017 - 1.797049395
133 RY*(12)C4 s(9.66%)p2.57(24.85%)d6.78(65.48%) 0.000057639 - 2.329422961
134 RY*(13)C4 s(31.57%)p1.50(47.23%)d0.67(21.20%) 0.000048243 - 2.306768608
135 RY*(14)C4 s(0.98%)p72.27(71.12%)d28.34(27.89%) 0.000045546 - 2.499284193
136 RY*(15)C4 s(1.99%)p37.19(74.13%)d11.98(23.87%) 0.000029592 - 1.879067967
137 RY*(16)C4 s(0.52%)p54.27(28.10%)d99.99(71.39%) 0.000007938 - 2.685365988
138 RY*(17)C4 s(0.73%)p86.92(63.66%)d48.61(35.60%) 0.000017754 - 2.523390982
139 RY*(18)C4 s(93.43%)p0.05(4.43%)d0.02(2.14%) 0.000002508 - 19.350786432
140 RY*(19)C4 s(0.88%)p99.99(95.13%)d4.52(3.99%) 0.000001006 - 2.772246547
141 RY*(20)C4 s(0.91%)p3.84(3.48%)d99.99(95.61%) 0.000002669 - 1.513994121
142 RY*(21)C4 s(17.31%)p3.45(59.62%)d1.33(23.07%) 0.000009766 - 1.368810694
143 RY*(22)C4 s(8.55%)p0.38(3.26%)d10.31(88.19%) 0.000000560 - 3.255697961
144 RY*(1)C5 s(0.07%)p99.99(91.64%)d99.99(8.29%) 0.006357064 - 1.299929946
145 RY*(2)C5 s(0.07%)p99.99(95.55%)d62.22(4.38%) 0.002075829 - 1.152692331
146 RY*(3)C5 s(2.26%)p33.30(75.41%)d9.86(22.33%) 0.000914594 - 0.652609861
147 RY*(4)C5 s(50.15%)p0.25(12.61%)d0.74(37.25%) 0.000836501 - 1.515627326
148 RY*(5)C5 s(8.02%)p5.24(42.01%)d6.23(49.97%) 0.000610778 - 1.800613647
149 RY*(6)C5 s(2.15%)p2.79(6.02%)d42.62(91.83%) 0.000405265 - 2.663582497
150 RY*(7)C5 s(18.23%)p1.30(23.63%)d3.19(58.14%) 0.000264717 - 1.768017467
151 RY*(8)C5 s(17.20%)p2.43(41.76%)d2.39(41.04%) 0.000182191 - 2.366172942
152 RY*(9)C5 s(0.48%)p42.75(20.57%)d99.99(78.95%) 0.000107149 - 1.439139365
153 RY*(10)C5 s(40.22%)p1.12(45.02%)d0.37(14.76%) 0.000070955 - 1.400374711
154 RY*(11)C5 s(33.20%)p1.73(57.44%)d0.28(9.36%) 0.000048224 - 1.707632327
155 RY*(12)C5 s(10.34%)p3.39(35.04%)d5.28(54.61%) 0.000047318 - 1.859812591
156 RY*(13)C5 s(1.99%)p20.26(40.26%)d29.06(57.75%) 0.000014177 - 2.205027100
157 RY*(14)C5 s(8.59%)p7.38(63.39%)d3.26(28.02%) 0.000021701 - 2.871524858
158 RY*(15)C5 s(4.13%)p3.26(13.45%)d19.97(82.43%) 0.000018016 - 3.160495753
159 RY*(16)C5 s(89.71%)p0.07(6.66%)d0.04(3.63%) 0.000001356 - 19.446794704
160 RY*(17)C5 s(1.03%)p37.58(38.86%)d58.13(60.11%) 0.000000591 - 1.730262057
161 RY*(18)C5 s(0.06%)p56.16(3.30%)d99.99(96.64%) 0.000000355 - 3.247605009
162 RY*(19)C5 s(1.85%)p39.39(72.76%)d13.75(25.40%) 0.000001262 - 1.226435209
163 RY*(20)C5 s(9.28%)p2.43(22.57%)d7.34(68.14%) 0.000004861 - 3.011149551
164 RY*(21)C5 s(0.21%)p99.99(90.51%)d44.88(9.28%) 0.000000879 - 2.884463351
165 RY*(22)C5 s(0.88%)p1.94(1.71%)d99.99(97.41%) 0.000001470 - 3.301542570
166 RY*(1)C6 s(0.23%)p99.99(89.46%)d45.61(10.31%) 0.006502945 - 1.264028441
167 RY*(2)C6 s(0.11%)p99.99(99.59%)d2.87(0.31%) 0.002204337 - 1.336772271
168 RY*(3)C6 s(2.92%)p25.90(75.70%)d7.32(21.38%) 0.000887733 - 0.499808640
169 RY*(4)C6 s(46.51%)p0.24(11.01%)d0.91(42.49%) 0.000692555 - 1.775041465
170 RY*(5)C6 s(3.40%)p11.91(40.53%)d16.48(56.07%) 0.000561830 - 1.759728652
171 RY*(6)C6 s(0.38%)p2.30(0.88%)d99.99(98.74%) 0.000393603 - 2.953835582
172 RY*(7)C6 s(60.13%)p0.18(10.82%)d0.48(29.06%) 0.000189219 - 2.338826284
173 RY*(8)C6 s(23.35%)p0.22(5.03%)d3.07(71.62%) 0.000108771 - 1.711012988
174 RY*(9)C6 s(17.69%)p2.26(39.93%)d2.40(42.38%) 0.000062050 - 2.062452423
175 RY*(10)C6 s(5.45%)p11.68(63.62%)d5.68(30.93%) 0.000043209 - 2.329901210
176 RY*(11)C6 s(3.29%)p12.79(42.11%)d16.58(54.60%) 0.000040777 - 2.109148753
177 RY*(12)C6 s(2.70%)p18.09(48.92%)d17.89(48.38%) 0.000017852 - 2.248408332
178 RY*(13)C6 s(96.75%)p0.03(2.59%)d0.01(0.66%) 0.000000737 - 20.056898352
179 RY*(14)C6 s(24.22%)p1.14(27.61%)d1.99(48.17%) 0.000004078 - 2.841059874
180 RY*(15)C6 s(1.97%)p10.04(19.75%)d39.81(78.29%) 0.000004019 - 1.332391518
181 RY*(16)C6 s(0.44%)p10.97(4.81%)d99.99(94.75%) 0.000005129 - 2.161610741
182 RY*(17)C6 s(2.88%)p17.89(51.59%)d15.79(45.52%) 0.000003215 - 1.565148801
183 RY*(18)C6 s(0.03%)p57.84(1.81%)d99.99(98.15%) 0.000000355 - 2.421645471
184 RY*(19)C6 s(4.18%)p16.04(67.02%)d6.89(28.80%) 0.000004342 - 2.673864168
185 RY*(20)C6 s(0.92%)p99.99(94.93%)d4.51(4.15%) 0.000001821 - 0.505790294
186 RY*(21)C6 s(0.39%)p99.99(99.22%)d1.01(0.39%) 0.000001741 - 2.812217202
187 RY*(22)C6 s(2.20%)p1.48(3.25%)d42.94(94.55%) 0.000000791 - 3.270785452
188 RY*(1)C7 s(0.91%)p98.19(89.70%)d10.27(9.39%) 0.006433552 - 1.270834569
189 RY*(2)C7 s(0.00%)p1.00(99.55%)d0.00(0.45%) 0.002167646 - 1.338895921
190 RY*(3)C7 s(0.15%)p99.99(82.65%)d99.99(17.19%) 0.001144646 - 0.439673761
191 RY*(4)C7 s(45.95%)p0.11(4.83%)d1.07(49.23%) 0.000700533 - 1.803278504
192 RY*(5)C7 s(1.46%)p34.40(50.22%)d33.10(48.32%) 0.000654243 - 1.420105000
193 RY*(6)C7 s(0.12%)p1.54(0.19%)d99.99(99.69%) 0.000363221 - 3.054126815
194 RY*(7)C7 s(60.41%)p0.18(10.89%)d0.47(28.70%) 0.000179229 - 2.068826529
195 RY*(8)C7 s(33.51%)p0.09(2.94%)d1.90(63.55%) 0.000118632 - 1.514540127
196 RY*(9)C7 s(0.80%)p99.66(79.69%)d24.40(19.51%) 0.000059657 - 2.553668163
197 RY*(10)C7 s(12.63%)p5.32(67.22%)d1.59(20.14%) 0.000047967 - 2.180263840
198 RY*(11)C7 s(4.49%)p2.03(9.12%)d19.24(86.39%) 0.000028833 - 2.738047496
199 RY*(12)C7 s(12.27%)p3.31(40.59%)d3.84(47.14%) 0.000017203 - 2.686911478
200 RY*(13)C7 s(93.97%)p0.06(5.39%)d0.01(0.65%) 0.000001260 - 20.146533069
201 RY*(14)C7 s(0.39%)p99.99(72.32%)d70.19(27.29%) 0.000001735 - 1.621565637
202 RY*(15)C7 s(0.08%)p99.99(15.66%)d99.99(84.26%) 0.000001848 - 1.451898587
203 RY*(16)C7 s(0.08%)p49.78(4.13%)d99.99(95.78%) 0.000000618 - 2.886685258
204 RY*(17)C7 s(32.05%)p0.16(5.23%)d1.96(62.73%) 0.000002570 - 2.651994679
205 RY*(18)C7 s(0.13%)p19.17(2.43%)d99.99(97.44%) 0.000000641 - 1.596186090
206 RY*(19)C7 s(0.49%)p99.99(56.31%)d88.42(43.20%) 0.000002593 - 2.041335123
207 RY*(20)C7 s(0.10%)p99.99(99.05%)d8.08(0.84%) 0.000001506 - 0.430091252
208 RY*(21)C7 s(0.07%)p99.99(98.52%)d20.26(1.41%) 0.000000242 - 2.786982472
209 RY*(22)C7 s(0.06%)p59.49(3.52%)d99.99(96.42%) 0.000000995 - 3.315217947
210 RY*(1)C8 s(0.36%)p99.99(90.36%)d26.09(9.28%) 0.006505724 - 1.231136560
211 RY*(2)C8 s(0.15%)p99.99(99.76%)d0.63(0.09%) 0.002163108 - 1.283313304
212 RY*(3)C8 s(1.13%)p69.20(78.16%)d18.33(20.71%) 0.000916766 - 0.489101042
213 RY*(4)C8 s(54.11%)p0.12(6.56%)d0.73(39.33%) 0.000728873 - 1.837138813
214 RY*(5)C8 s(11.95%)p2.27(27.14%)d5.10(60.91%) 0.000457409 - 1.948108046
215 RY*(6)C8 s(0.21%)p3.34(0.72%)d99.99(99.07%) 0.000395407 - 2.896720861
216 RY*(7)C8 s(10.50%)p1.27(13.39%)d7.25(76.11%) 0.000136125 - 1.943087561
217 RY*(8)C8 s(28.47%)p1.32(37.71%)d1.19(33.82%) 0.000088572 - 4.090581468
218 RY*(9)C8 s(28.72%)p1.48(42.53%)d1.00(28.75%) 0.000082266 - 1.191100665
219 RY*(10)C8 s(3.90%)p15.59(60.72%)d9.08(35.38%) 0.000040474 - 1.788663306
220 RY*(11)C8 s(2.48%)p17.62(43.72%)d21.69(53.80%) 0.000041540 - 3.516938177
221 RY*(12)C8 s(24.26%)p2.07(50.20%)d1.05(25.54%) 0.000026303 - 1.700430004
222 RY*(13)C8 s(12.04%)p2.10(25.28%)d5.21(62.69%) 0.000011540 - 2.392822783
223 RY*(14)C8 s(15.83%)p4.47(70.76%)d0.85(13.41%) 0.000006093 - 2.373981802
224 RY*(15)C8 s(88.28%)p0.02(2.16%)d0.11(9.56%) 0.000000863 - 18.109831945
225 RY*(16)C8 s(3.69%)p5.97(22.02%)d20.13(74.29%) 0.000004121 - 2.035843951
226 RY*(17)C8 s(0.69%)p28.74(19.82%)d99.99(79.49%) 0.000005969 - 1.550920978
227 RY*(18)C8 s(0.25%)p36.34(9.04%)d99.99(90.72%) 0.000001551 - 2.940978557
228 RY*(19)C8 s(2.29%)p31.10(71.16%)d11.61(26.56%) 0.000002712 - 1.589797897
229 RY*(20)C8 s(0.38%)p99.99(91.53%)d21.23(8.09%) 0.000002362 - 2.740910591
230 RY*(21)C8 s(6.65%)p4.60(30.60%)d9.44(62.75%) 0.000008036 - 1.569520137
231 RY*(22)C8 s(3.79%)p1.81(6.84%)d23.61(89.38%) 0.000001027 - 2.856447182
232 RY*(1)C9 s(0.66%)p99.99(91.02%)d12.60(8.32%) 0.005857850 - 1.332144142
233 RY*(2)C9 s(0.43%)p99.99(96.95%)d6.14(2.62%) 0.002108920 - 1.262780551
234 RY*(3)C9 s(7.78%)p9.50(73.89%)d2.36(18.33%) 0.001068754 - 0.612859981
235 RY*(4)C9 s(50.45%)p0.24(11.91%)d0.75(37.64%) 0.000909517 - 1.467920293
236 RY*(5)C9 s(10.90%)p3.58(39.04%)d4.59(50.06%) 0.000549340 - 1.887306400
237 RY*(6)C9 s(5.71%)p0.91(5.21%)d15.61(89.09%) 0.000408246 - 2.407432243
238 RY*(7)C9 s(16.07%)p0.95(15.31%)d4.27(68.63%) 0.000338661 - 1.856688751
239 RY*(8)C9 s(1.57%)p24.72(38.85%)d37.92(59.58%) 0.000194892 - 1.930118802
240 RY*(9)C9 s(14.83%)p1.45(21.56%)d4.29(63.62%) 0.000117909 - 1.605442528
241 RY*(10)C9 s(21.53%)p2.35(50.54%)d1.30(27.93%) 0.000126735 - 1.368674408
242 RY*(11)C9 s(23.25%)p1.98(46.09%)d1.32(30.66%) 0.000055637 - 1.669108439
243 RY*(12)C9 s(4.11%)p5.53(22.70%)d17.82(73.19%) 0.000039867 - 2.649493356
244 RY*(13)C9 s(4.13%)p9.22(38.03%)d14.02(57.84%) 0.000038310 - 3.387297990
245 RY*(14)C9 s(5.65%)p13.58(76.74%)d3.12(17.61%) 0.000011816 - 2.658378818
246 RY*(15)C9 s(13.27%)p4.97(65.91%)d1.57(20.82%) 0.000008003 - 1.271424235
247 RY*(16)C9 s(0.14%)p24.03(3.44%)d99.99(96.41%) 0.000002909 - 2.653550743
248 RY*(17)C9 s(22.55%)p0.93(21.05%)d2.50(56.40%) 0.000011352 - 2.544609800
249 RY*(18)C9 s(0.36%)p9.80(3.48%)d99.99(96.16%) 0.000001640 - 2.401708393
250 RY*(19)C9 s(93.78%)p0.05(4.42%)d0.02(1.80%) 0.000002789 - 20.314338029
251 RY*(20)C9 s(0.46%)p99.99(96.60%)d6.42(2.94%) 0.000000927 - 2.944308438
252 RY*(21)C9 s(1.87%)p39.81(74.54%)d12.60(23.59%) 0.000005747 - 1.198733351
253 RY*(22)C9 s(0.67%)p4.32(2.88%)d99.99(96.45%) 0.000001914 - 3.562435328
254 RY*(1)H10 s(99.20%)p0.01(0.80%) 0.001372379 - 0.486912840
255 RY*(2)H10 s(62.38%)p0.60(37.62%) 0.000249912 - 2.252123402
256 RY*(3)H10 s(30.14%)p2.32(69.86%) 0.000184297 - 2.136310976
257 RY*(4)H10 s(4.85%)p19.64(95.15%) 0.000059624 - 2.791388097
258 RY*(5)H10 s(3.46%)p27.88(96.54%) 0.000043491 - 2.722550498
259 RY*(1)H11 s(99.38%)p0.01(0.62%) 0.000593143 - 1.163242759
260 RY*(2)H11 s(0.07%)p99.99(99.93%) 0.000203040 - 1.920442987
261 RY*(3)H11 s(96.59%)p0.04(3.41%) 0.000152623 - 2.063564592
262 RY*(4)H11 s(0.69%)p99.99(99.31%) 0.000052071 - 2.595475123
263 RY*(5)H11 s(3.32%)p29.13(96.68%) 0.000040126 - 2.734126314
264 RY*(1)H12 s(98.12%)p0.02(1.88%) 0.000503872 - 1.142626078
265 RY*(2)H12 s(0.07%)p99.99(99.93%) 0.000207231 - 1.920624349
266 RY*(3)H12 s(94.81%)p0.05(5.19%) 0.000156455 - 2.136949041
267 RY*(4)H12 s(0.01%)p1.00(99.99%) 0.000048688 - 2.549909658
268 RY*(5)H12 s(7.03%)p13.23(92.97%) 0.000033839 - 2.661716464
269 RY*(1)H13 s(98.90%)p0.01(1.10%) 0.000556598 - 1.153047333
270 RY*(2)H13 s(0.01%)p99.99(99.99%) 0.000204015 - 1.920630634
271 RY*(3)H13 s(92.01%)p0.09(7.99%) 0.000163790 - 2.149012573
272 RY*(4)H13 s(4.56%)p20.91(95.44%) 0.000047403 - 2.585199812
273 RY*(5)H13 s(4.55%)p20.97(95.45%) 0.000042824 - 2.628618047
274 RY*(1)H14 s(99.70%)p0.00(0.30%) 0.000739721 - 1.258811500
275 RY*(2)H14 s(0.38%)p99.99(99.62%) 0.000198359 - 1.953149478
276 RY*(3)H14 s(83.25%)p0.20(16.75%) 0.000156794 - 2.144330200
277 RY*(4)H14 s(16.63%)p5.01(83.37%) 0.000044203 - 2.570021828
278 RY*(5)H14 s(0.09%)p99.99(99.91%) 0.000048346 - 2.603301651
279 RY*(1)H15 s(99.68%)p0.00(0.32%) 0.000726010 - 1.158982053
280 RY*(2)H15 s(3.20%)p30.22(96.80%) 0.000232025 - 1.959442917
281 RY*(3)H15 s(83.02%)p0.20(16.98%) 0.000108511 - 2.218105861
282 RY*(4)H15 s(3.49%)p27.62(96.51%) 0.000066122 - 2.526577117
283 RY*(5)H15 s(10.64%)p8.40(89.36%) 0.000039003 - 2.578527597
284 RY*(1)H16 s(98.25%)p0.02(1.75%) 0.000821711 - 0.973645423
285 RY*(2)H16 s(0.71%)p99.99(99.29%) 0.000209673 - 1.921934453
286 RY*(3)H16 s(93.27%)p0.07(6.73%) 0.000118679 - 2.192691033
287 RY*(4)H16 s(4.26%)p22.46(95.74%) 0.000066417 - 2.463786333
288 RY*(5)H16 s(3.55%)p27.14(96.45%) 0.000036736 - 2.698176905
289 RY*(1)H17 s(98.48%)p0.02(1.52%) 0.001165372 - 0.726305838
290 RY*(2)H17 s(50.13%)p0.99(49.87%) 0.000146431 - 2.046225641
291 RY*(3)H17 s(13.37%)p6.48(86.63%) 0.000124101 - 2.129928905
292 RY*(4)H17 s(36.70%)p1.72(63.30%) 0.000079957 - 2.141448221
293 RY*(5)H17 s(1.34%)p73.42(98.66%) 0.000051536 - 2.756487710
294 RY*(1)H18 s(96.08%)p0.04(3.92%) 0.001038064 - 0.694586077
295 RY*(2)H18 s(65.58%)p0.52(34.42%) 0.000136850 - 2.065297352
296 RY*(3)H18 s(0.06%)p99.99(99.94%) 0.000105328 - 1.955416501
297 RY*(4)H18 s(31.43%)p2.18(68.57%) 0.000076652 - 2.167703245
298 RY*(5)H18 s(6.87%)p13.56(93.13%) 0.000031038 - 2.776863654
299 RY*(1)H19 s(94.87%)p0.05(5.13%) 0.000836516 - 0.763260500
300 RY*(2)H19 s(42.11%)p1.37(57.89%) 0.000115822 - 2.032302489
301 RY*(3)H19 s(0.63%)p99.99(99.37%) 0.000091933 - 1.946591016
302 RY*(4)H19 s(57.60%)p0.74(42.40%) 0.000063480 - 2.131389077
303 RY*(5)H19 s(4.80%)p19.82(95.20%) 0.000022136 - 2.753476735

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 401, 402 1.987173820 - -0.635264155
2 BD(1)C1-H17 403, 404 1.985998608 - -0.502692930
3 BD(1)C1-H18 405, 406 1.974039813 - -0.498679717
4 BD(1)C1-H19 407, 408 1.980742261 - -0.497386844
5 BD(1)C2-C3 409, 410 1.983840486 - -0.734984486
6 BD(2)C2-C3 411, 412 1.928814091 - -0.272794320
7 BD(1)C2-H16 413, 414 1.972930831 - -0.500790452
8 BD(1)C3-C4 415, 416 1.974023828 - -0.646005661
9 BD(1)C3-H15 417, 418 1.968219708 - -0.497206329
10 BD(1)C4-C5 419, 420 1.972036559 - -0.684285777
11 BD(1)C4-C9 421, 422 1.971363433 - -0.687098911
12 BD(2)C4-C9 423, 424 1.632391119 - -0.245106442
13 BD(1)C5-C6 425, 426 1.978344054 - -0.697811196
14 BD(2)C5-C6 427, 428 1.674391088 - -0.250174367
15 BD(1)C5-H14 429, 430 1.978749748 - -0.511515055
16 BD(1)C6-C7 431, 432 1.978622995 - -0.695311811
17 BD(1)C6-H13 433, 434 1.979178079 - -0.513807868
18 BD(1)C7-C8 435, 436 1.978791371 - -0.696034815
19 BD(2)C7-C8 437, 438 1.661692045 - -0.249486907
20 BD(1)C7-H12 439, 440 1.979677862 - -0.514722659
21 BD(1)C8-C9 441, 442 1.978137079 - -0.696645895
22 BD(1)C8-H11 443, 444 1.978917863 - -0.513313081
23 BD(1)C9-H10 445, 446 1.979662229 - -0.513845416
24 CR(1)C1 447 1.999326688 - -10.025436137
25 CR(1)C2 448 1.999122654 - -10.033648602
26 CR(1)C3 449 1.999024206 - -10.023724082
27 CR(1)C4 450 1.998994639 - -10.036400801
28 CR(1)C5 451 1.999066787 - -10.025572321
29 CR(1)C6 452 1.999147776 - -10.027892661
30 CR(1)C7 453 1.999147197 - -10.027801655
31 CR(1)C8 454 1.999150910 - -10.028111981
32 CR(1)C9 455 1.999051935 - -10.025565990
33 RY*(1)C1 456 0.002642510 - 0.770881296
34 RY*(2)C1 457 0.001267356 - 0.923161386
35 RY*(3)C1 458 0.000801793 - 1.739765947
36 RY*(4)C1 459 0.000317579 - 0.987729870
37 RY*(5)C1 460 0.000118497 - 1.089223269
38 RY*(6)C1 461 0.000075602 - 1.157659898
39 RY*(7)C1 462 0.000044370 - 0.918155995
40 RY*(8)C1 463 0.000049028 - 0.832977807
41 RY*(9)C1 464 0.000012152 - 1.990442171
42 RY*(10)C1 465 0.000007641 - 1.028142120
43 RY*(11)C1 466 0.000006048 - 0.704975933
44 RY*(12)C1 467 0.000003514 - 2.050775959
45 RY*(13)C1 468 0.000005623 - 2.901275789
46 RY*(14)C1 469 0.000007371 - 2.896272618
47 RY*(15)C1 470 0.000001465 - 2.259064854
48 RY*(16)C1 471 0.000002738 - 3.497388126
49 RY*(17)C1 472 0.000005498 - 1.617659189
50 RY*(18)C1 473 0.000002431 - 3.231819390
51 RY*(19)C1 474 0.000000203 - 22.778784093
52 RY*(20)C1 475 0.000002845 - 2.670948436
53 RY*(21)C1 476 0.000003396 - 1.599679166
54 RY*(22)C1 477 0.000001483 - 2.736589549
55 RY*(1)C2 478 0.005484468 - 1.045254605
56 RY*(2)C2 479 0.002182485 - 1.378065567
57 RY*(3)C2 480 0.001518886 - 0.730694921
58 RY*(4)C2 481 0.000577870 - 1.508549191
59 RY*(5)C2 482 0.000384723 - 1.688774723
60 RY*(6)C2 483 0.000208828 - 2.041769955
61 RY*(7)C2 484 0.000149830 - 1.994467929
62 RY*(8)C2 485 0.000077443 - 1.832574533
63 RY*(9)C2 486 0.000062189 - 2.611445243
64 RY*(10)C2 487 0.000042669 - 1.596432418
65 RY*(11)C2 488 0.000027943 - 2.194344653
66 RY*(12)C2 489 0.000000669 - 20.473404633
67 RY*(13)C2 490 0.000007548 - 0.707628129
68 RY*(14)C2 491 0.000005532 - 3.004536638
69 RY*(15)C2 492 0.000001093 - 2.604157574
70 RY*(16)C2 493 0.000002526 - 2.417968806
71 RY*(17)C2 494 0.000001965 - 1.954377538
72 RY*(18)C2 495 0.000002077 - 2.949890628
73 RY*(19)C2 496 0.000003332 - 2.787157978
74 RY*(20)C2 497 0.000002577 - 3.306348816
75 RY*(21)C2 498 0.000003730 - 1.938781194
76 RY*(22)C2 499 0.000003653 - 0.743356751
77 RY*(1)C3 500 0.008004536 - 1.034472401
78 RY*(2)C3 501 0.002893441 - 1.033184569
79 RY*(3)C3 502 0.001412470 - 1.255377330
80 RY*(4)C3 503 0.000658518 - 1.319759408
81 RY*(5)C3 504 0.000429012 - 1.691713996
82 RY*(6)C3 505 0.000289653 - 1.506081188
83 RY*(7)C3 506 0.000180950 - 1.862909482
84 RY*(8)C3 507 0.000185275 - 1.828004310
85 RY*(9)C3 508 0.000103682 - 1.122234180
86 RY*(10)C3 509 0.000074000 - 1.736718273
87 RY*(11)C3 510 0.000047644 - 2.366787129
88 RY*(12)C3 511 0.000028180 - 1.792559422
89 RY*(13)C3 512 0.000002658 - 21.133600803
90 RY*(14)C3 513 0.000007101 - 2.303488051
91 RY*(15)C3 514 0.000007387 - 1.641216315
92 RY*(16)C3 515 0.000009271 - 3.194264423
93 RY*(17)C3 516 0.000006660 - 2.110430775
94 RY*(18)C3 517 0.000001100 - 3.198476673
95 RY*(19)C3 518 0.000006191 - 1.021111710
96 RY*(20)C3 519 0.000005666 - 3.226950146
97 RY*(21)C3 520 0.000002531 - 2.962918770
98 RY*(22)C3 521 0.000000814 - 3.475521417
99 RY*(1)C4 522 0.007830480 - 1.250102431
100 RY*(2)C4 523 0.004707004 - 1.154639497
101 RY*(3)C4 524 0.001395442 - 1.841589053
102 RY*(4)C4 525 0.001150228 - 1.652458658
103 RY*(5)C4 526 0.000832530 - 2.391026008
104 RY*(6)C4 527 0.000549664 - 1.428047129
105 RY*(7)C4 528 0.000476554 - 2.815336551
106 RY*(8)C4 529 0.000376784 - 1.995356555
107 RY*(9)C4 530 0.000168123 - 3.063890363
108 RY*(10)C4 531 0.000096556 - 2.653361975
109 RY*(11)C4 532 0.000080017 - 1.797049395
110 RY*(12)C4 533 0.000057639 - 2.329422961
111 RY*(13)C4 534 0.000048243 - 2.306768608
112 RY*(14)C4 535 0.000045546 - 2.499284193
113 RY*(15)C4 536 0.000029592 - 1.879067967
114 RY*(16)C4 537 0.000007938 - 2.685365988
115 RY*(17)C4 538 0.000017754 - 2.523390982
116 RY*(18)C4 539 0.000002508 - 19.350786432
117 RY*(19)C4 540 0.000001006 - 2.772246547
118 RY*(20)C4 541 0.000002669 - 1.513994121
119 RY*(21)C4 542 0.000009766 - 1.368810694
120 RY*(22)C4 543 0.000000560 - 3.255697961
121 RY*(1)C5 544 0.006357064 - 1.299929946
122 RY*(2)C5 545 0.002075829 - 1.152692331
123 RY*(3)C5 546 0.000914594 - 0.652609861
124 RY*(4)C5 547 0.000836501 - 1.515627326
125 RY*(5)C5 548 0.000610778 - 1.800613647
126 RY*(6)C5 549 0.000405265 - 2.663582497
127 RY*(7)C5 550 0.000264717 - 1.768017467
128 RY*(8)C5 551 0.000182191 - 2.366172942
129 RY*(9)C5 552 0.000107149 - 1.439139365
130 RY*(10)C5 553 0.000070955 - 1.400374711
131 RY*(11)C5 554 0.000048224 - 1.707632327
132 RY*(12)C5 555 0.000047318 - 1.859812591
133 RY*(13)C5 556 0.000014177 - 2.205027100
134 RY*(14)C5 557 0.000021701 - 2.871524858
135 RY*(15)C5 558 0.000018016 - 3.160495753
136 RY*(16)C5 559 0.000001356 - 19.446794704
137 RY*(17)C5 560 0.000000591 - 1.730262057
138 RY*(18)C5 561 0.000000355 - 3.247605009
139 RY*(19)C5 562 0.000001262 - 1.226435209
140 RY*(20)C5 563 0.000004861 - 3.011149551
141 RY*(21)C5 564 0.000000879 - 2.884463351
142 RY*(22)C5 565 0.000001470 - 3.301542570
143 RY*(1)C6 566 0.006502945 - 1.264028441
144 RY*(2)C6 567 0.002204337 - 1.336772271
145 RY*(3)C6 568 0.000887733 - 0.499808640
146 RY*(4)C6 569 0.000692555 - 1.775041465
147 RY*(5)C6 570 0.000561830 - 1.759728652
148 RY*(6)C6 571 0.000393603 - 2.953835582
149 RY*(7)C6 572 0.000189219 - 2.338826284
150 RY*(8)C6 573 0.000108771 - 1.711012988
151 RY*(9)C6 574 0.000062050 - 2.062452423
152 RY*(10)C6 575 0.000043209 - 2.329901210
153 RY*(11)C6 576 0.000040777 - 2.109148753
154 RY*(12)C6 577 0.000017852 - 2.248408332
155 RY*(13)C6 578 0.000000737 - 20.056898352
156 RY*(14)C6 579 0.000004078 - 2.841059874
157 RY*(15)C6 580 0.000004019 - 1.332391518
158 RY*(16)C6 581 0.000005129 - 2.161610741
159 RY*(17)C6 582 0.000003215 - 1.565148801
160 RY*(18)C6 583 0.000000355 - 2.421645471
161 RY*(19)C6 584 0.000004342 - 2.673864168
162 RY*(20)C6 585 0.000001821 - 0.505790294
163 RY*(21)C6 586 0.000001741 - 2.812217202
164 RY*(22)C6 587 0.000000791 - 3.270785452
165 RY*(1)C7 588 0.006433552 - 1.270834569
166 RY*(2)C7 589 0.002167646 - 1.338895921
167 RY*(3)C7 590 0.001144646 - 0.439673761
168 RY*(4)C7 591 0.000700533 - 1.803278504
169 RY*(5)C7 592 0.000654243 - 1.420105000
170 RY*(6)C7 593 0.000363221 - 3.054126815
171 RY*(7)C7 594 0.000179229 - 2.068826529
172 RY*(8)C7 595 0.000118632 - 1.514540127
173 RY*(9)C7 596 0.000059657 - 2.553668163
174 RY*(10)C7 597 0.000047967 - 2.180263840
175 RY*(11)C7 598 0.000028833 - 2.738047496
176 RY*(12)C7 599 0.000017203 - 2.686911478
177 RY*(13)C7 600 0.000001260 - 20.146533069
178 RY*(14)C7 601 0.000001735 - 1.621565637
179 RY*(15)C7 602 0.000001848 - 1.451898587
180 RY*(16)C7 603 0.000000618 - 2.886685258
181 RY*(17)C7 604 0.000002570 - 2.651994679
182 RY*(18)C7 605 0.000000641 - 1.596186090
183 RY*(19)C7 606 0.000002593 - 2.041335123
184 RY*(20)C7 607 0.000001506 - 0.430091252
185 RY*(21)C7 608 0.000000242 - 2.786982472
186 RY*(22)C7 609 0.000000995 - 3.315217947
187 RY*(1)C8 610 0.006505724 - 1.231136560
188 RY*(2)C8 611 0.002163108 - 1.283313304
189 RY*(3)C8 612 0.000916766 - 0.489101042
190 RY*(4)C8 613 0.000728873 - 1.837138813
191 RY*(5)C8 614 0.000457409 - 1.948108046
192 RY*(6)C8 615 0.000395407 - 2.896720861
193 RY*(7)C8 616 0.000136125 - 1.943087561
194 RY*(8)C8 617 0.000088572 - 4.090581468
195 RY*(9)C8 618 0.000082266 - 1.191100665
196 RY*(10)C8 619 0.000040474 - 1.788663306
197 RY*(11)C8 620 0.000041540 - 3.516938177
198 RY*(12)C8 621 0.000026303 - 1.700430004
199 RY*(13)C8 622 0.000011540 - 2.392822783
200 RY*(14)C8 623 0.000006093 - 2.373981802
201 RY*(15)C8 624 0.000000863 - 18.109831945
202 RY*(16)C8 625 0.000004121 - 2.035843951
203 RY*(17)C8 626 0.000005969 - 1.550920978
204 RY*(18)C8 627 0.000001551 - 2.940978557
205 RY*(19)C8 628 0.000002712 - 1.589797897
206 RY*(20)C8 629 0.000002362 - 2.740910591
207 RY*(21)C8 630 0.000008036 - 1.569520137
208 RY*(22)C8 631 0.000001027 - 2.856447182
209 RY*(1)C9 632 0.005857850 - 1.332144142
210 RY*(2)C9 633 0.002108920 - 1.262780551
211 RY*(3)C9 634 0.001068754 - 0.612859981
212 RY*(4)C9 635 0.000909517 - 1.467920293
213 RY*(5)C9 636 0.000549340 - 1.887306400
214 RY*(6)C9 637 0.000408246 - 2.407432243
215 RY*(7)C9 638 0.000338661 - 1.856688751
216 RY*(8)C9 639 0.000194892 - 1.930118802
217 RY*(9)C9 640 0.000117909 - 1.605442528
218 RY*(10)C9 641 0.000126735 - 1.368674408
219 RY*(11)C9 642 0.000055637 - 1.669108439
220 RY*(12)C9 643 0.000039867 - 2.649493356
221 RY*(13)C9 644 0.000038310 - 3.387297990
222 RY*(14)C9 645 0.000011816 - 2.658378818
223 RY*(15)C9 646 0.000008003 - 1.271424235
224 RY*(16)C9 647 0.000002909 - 2.653550743
225 RY*(17)C9 648 0.000011352 - 2.544609800
226 RY*(18)C9 649 0.000001640 - 2.401708393
227 RY*(19)C9 650 0.000002789 - 20.314338029
228 RY*(20)C9 651 0.000000927 - 2.944308438
229 RY*(21)C9 652 0.000005747 - 1.198733351
230 RY*(22)C9 653 0.000001914 - 3.562435328
231 RY*(1)H10 654 0.001372379 - 0.486912840
232 RY*(2)H10 655 0.000249912 - 2.252123402
233 RY*(3)H10 656 0.000184297 - 2.136310976
234 RY*(4)H10 657 0.000059624 - 2.791388097
235 RY*(5)H10 658 0.000043491 - 2.722550498
236 RY*(1)H11 659 0.000593143 - 1.163242759
237 RY*(2)H11 660 0.000203040 - 1.920442987
238 RY*(3)H11 661 0.000152623 - 2.063564592
239 RY*(4)H11 662 0.000052071 - 2.595475123
240 RY*(5)H11 663 0.000040126 - 2.734126314
241 RY*(1)H12 664 0.000503872 - 1.142626078
242 RY*(2)H12 665 0.000207231 - 1.920624349
243 RY*(3)H12 666 0.000156455 - 2.136949041
244 RY*(4)H12 667 0.000048688 - 2.549909658
245 RY*(5)H12 668 0.000033839 - 2.661716464
246 RY*(1)H13 669 0.000556598 - 1.153047333
247 RY*(2)H13 670 0.000204015 - 1.920630634
248 RY*(3)H13 671 0.000163790 - 2.149012573
249 RY*(4)H13 672 0.000047403 - 2.585199812
250 RY*(5)H13 673 0.000042824 - 2.628618047
251 RY*(1)H14 674 0.000739721 - 1.258811500
252 RY*(2)H14 675 0.000198359 - 1.953149478
253 RY*(3)H14 676 0.000156794 - 2.144330200
254 RY*(4)H14 677 0.000044203 - 2.570021828
255 RY*(5)H14 678 0.000048346 - 2.603301651
256 RY*(1)H15 679 0.000726010 - 1.158982053
257 RY*(2)H15 680 0.000232025 - 1.959442917
258 RY*(3)H15 681 0.000108511 - 2.218105861
259 RY*(4)H15 682 0.000066122 - 2.526577117
260 RY*(5)H15 683 0.000039003 - 2.578527597
261 RY*(1)H16 684 0.000821711 - 0.973645423
262 RY*(2)H16 685 0.000209673 - 1.921934453
263 RY*(3)H16 686 0.000118679 - 2.192691033
264 RY*(4)H16 687 0.000066417 - 2.463786333
265 RY*(5)H16 688 0.000036736 - 2.698176905
266 RY*(1)H17 689 0.001165372 - 0.726305838
267 RY*(2)H17 690 0.000146431 - 2.046225641
268 RY*(3)H17 691 0.000124101 - 2.129928905
269 RY*(4)H17 692 0.000079957 - 2.141448221
270 RY*(5)H17 693 0.000051536 - 2.756487710
271 RY*(1)H18 694 0.001038064 - 0.694586077
272 RY*(2)H18 695 0.000136850 - 2.065297352
273 RY*(3)H18 696 0.000105328 - 1.955416501
274 RY*(4)H18 697 0.000076652 - 2.167703245
275 RY*(5)H18 698 0.000031038 - 2.776863654
276 RY*(1)H19 699 0.000836516 - 0.763260500
277 RY*(2)H19 700 0.000115822 - 2.032302489
278 RY*(3)H19 701 0.000091933 - 1.946591016
279 RY*(4)H19 702 0.000063480 - 2.131389077
280 RY*(5)H19 703 0.000022136 - 2.753476735
281 BD*(1)C1-C2 0.013798819 - 0.425054774
282 BD*(1)C1-H17 0.008533217 - 0.405147786
283 BD*(1)C1-H18 0.011615993 - 0.387604972
284 BD*(1)C1-H19 0.008957102 - 0.395006650
285 BD*(1)C2-C3 0.014386620 - 0.653536612
286 BD*(2)C2-C3 0.083024389 - 0.062521731
287 BD*(1)C2-H16 0.016202940 - 0.433384770
288 BD*(1)C3-C4 0.028003559 - 0.479827719
289 BD*(1)C3-H15 0.015881304 - 0.433222419
290 BD*(1)C4-C5 0.023591631 - 0.562802221
291 BD*(1)C4-C9 0.026075643 - 0.563205563
292 BD*(2)C4-C9 0.366521973 - 0.036347987
293 BD*(1)C5-C6 0.015008240 - 0.579459144
294 BD*(2)C5-C6 0.320274587 - 0.033271734
295 BD*(1)C5-H14 0.014459878 - 0.433113068
296 BD*(1)C6-C7 0.016515100 - 0.573870877
297 BD*(1)C6-H13 0.014084366 - 0.435861907
298 BD*(1)C7-C8 0.016466536 - 0.574602485
299 BD*(2)C7-C8 0.338755677 - 0.031739011
300 BD*(1)C7-H12 0.014066254 - 0.436803374
301 BD*(1)C8-C9 0.015583230 - 0.578151054
302 BD*(1)C8-H11 0.014110710 - 0.435444631
303 BD*(1)C9-H10 0.014188676 - 0.442880867

Quote

The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown