WebMO Job Summary

273848: C6H13(+1) 3-methyl-3-pentyl cation, 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 C6H13(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -236.257676952 Hartree
Dipole Moment 1.2534 Debye
Server class (274792)
CPU time 218.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.0414451 0.16816450733
b 2.3096962 0.07704317231
c 1.6629184 0.05546898715

Partial Charges

Atom Symbol Charge
1 C -0.523176  
2 C 0.995899  
3 C -0.455722  
4 C -0.533182  
5 H 0.169852  
6 H 0.151001  
7 H 0.151001  
8 H 0.204136  
9 H 0.204136  
10 C -0.461409  
11 C -0.383338  
12 H 0.171936  
13 H 0.148908  
14 H 0.148908  
15 H 0.207802  
16 H 0.207802  
17 H 0.176312  
18 H 0.209567  
19 H 0.209567  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.47501
2 - 2 - -10.38063
3 - 2 - -10.38027
4 - 2 - -10.37261
5 - 2 - -10.33062
6 - 2 - -10.33054
7 - 2 - -1.06036
8 - 2 - -0.95686
9 - 2 - -0.93509
10 - 2 - -0.85291
11 - 2 - -0.82474
12 - 2 - -0.72787
13 - 2 - -0.67681
14 - 2 - -0.66973
15 - 2 - -0.64946
16 - 2 - -0.6234
17 - 2 - -0.60443
18 - 2 - -0.58875
19 - 2 - -0.56381
20 - 2 - -0.56187
21 - 2 - -0.54197
22 - 2 - -0.53946
23 - 2 - -0.53444
24 - 2 - -0.52842
25 - 0 - -0.30317
26 - 0 - -0.15385
27 - 0 - -0.12164
28 - 0 - -0.11948
29 - 0 - -0.11026
30 - 0 - -0.09475
31 - 0 - -0.08476
32 - 0 - -0.08357
33 - 0 - -0.08034
34 - 0 - -0.0756
35 - 0 - -0.05239
36 - 0 - -0.05139
37 - 0 - -0.04229
38 - 0 - -0.04201
39 - 0 - -0.03645
40 - 0 - -0.03326
41 - 0 - -0.02406
42 - 0 - -0.01429
43 - 0 - -0.01168
44 - 0 - -0.0021
45 - 0 - -0.00141
46 - 0 - 0.01147
47 - 0 - 0.01219
48 - 0 - 0.01924
49 - 0 - 0.03027
50 - 0 - 0.0358
51 - 0 - 0.05035
52 - 0 - 0.05635
53 - 0 - 0.06477
54 - 0 - 0.06744
55 - 0 - 0.07328
56 - 0 - 0.07911
57 - 0 - 0.08479
58 - 0 - 0.09466
59 - 0 - 0.10305
60 - 0 - 0.1052
61 - 0 - 0.1085
62 - 0 - 0.12317
63 - 0 - 0.12632
64 - 0 - 0.14708
65 - 0 - 0.14981
66 - 0 - 0.1698
67 - 0 - 0.17565
68 - 0 - 0.22838
69 - 0 - 0.24221
70 - 0 - 0.25313
71 - 0 - 0.25799
72 - 0 - 0.28264
73 - 0 - 0.31493
74 - 0 - 0.31565
75 - 0 - 0.31603
76 - 0 - 0.3335
77 - 0 - 0.33611
78 - 0 - 0.35328
79 - 0 - 0.36122
80 - 0 - 0.37
81 - 0 - 0.38169
82 - 0 - 0.39368
83 - 0 - 0.39772
84 - 0 - 0.40618
85 - 0 - 0.41554
86 - 0 - 0.42085
87 - 0 - 0.44258
88 - 0 - 0.45473
89 - 0 - 0.46044
90 - 0 - 0.47115
91 - 0 - 0.49006
92 - 0 - 0.49015
93 - 0 - 0.49306
94 - 0 - 0.5062
95 - 0 - 0.50819
96 - 0 - 0.51368
97 - 0 - 0.54978
98 - 0 - 0.55563
99 - 0 - 0.55957
100 - 0 - 0.58039
101 - 0 - 0.60297
102 - 0 - 0.63515
103 - 0 - 0.6738
104 - 0 - 0.68325
105 - 0 - 0.68774
106 - 0 - 0.72457
107 - 0 - 0.72806
108 - 0 - 0.75439
109 - 0 - 0.78514
110 - 0 - 0.79247
111 - 0 - 0.81947
112 - 0 - 0.83438
113 - 0 - 0.85456
114 - 0 - 0.88933
115 - 0 - 0.9458
116 - 0 - 0.96815
117 - 0 - 0.97018
118 - 0 - 0.98627
119 - 0 - 0.99714
120 - 0 - 1.01857
121 - 0 - 1.04244
122 - 0 - 1.04394
123 - 0 - 1.09346
124 - 0 - 1.10626
125 - 0 - 1.11914
126 - 0 - 1.14117
127 - 0 - 1.14986
128 - 0 - 1.15052
129 - 0 - 1.17302
130 - 0 - 1.21441
131 - 0 - 1.2364
132 - 0 - 1.29112
133 - 0 - 1.31217
134 - 0 - 1.32418
135 - 0 - 1.36607
136 - 0 - 1.4523
137 - 0 - 1.49088
138 - 0 - 1.51014
139 - 0 - 1.5285
140 - 0 - 1.54149
141 - 0 - 1.56722
142 - 0 - 1.5758
143 - 0 - 1.63003
144 - 0 - 1.64739
145 - 0 - 1.69993
146 - 0 - 1.72699
147 - 0 - 1.74009
148 - 0 - 1.82877
149 - 0 - 1.84855
150 - 0 - 1.87412
151 - 0 - 1.88928
152 - 0 - 1.93434
153 - 0 - 1.94803
154 - 0 - 1.97834
155 - 0 - 1.99123
156 - 0 - 1.99812
157 - 0 - 2.04741
158 - 0 - 2.05706
159 - 0 - 2.08493
160 - 0 - 2.12833
161 - 0 - 2.13346
162 - 0 - 2.13811
163 - 0 - 2.15534
164 - 0 - 2.2017
165 - 0 - 2.20441
166 - 0 - 2.2061
167 - 0 - 2.22195
168 - 0 - 2.24192
169 - 0 - 2.27337
170 - 0 - 2.28375
171 - 0 - 2.29504
172 - 0 - 2.32529
173 - 0 - 2.36398
174 - 0 - 2.40863
175 - 0 - 2.45386
176 - 0 - 2.5081
177 - 0 - 2.53765
178 - 0 - 2.54811
179 - 0 - 2.55926
180 - 0 - 2.59605
181 - 0 - 2.6272
182 - 0 - 2.62866
183 - 0 - 2.6349
184 - 0 - 2.65496
185 - 0 - 2.71944
186 - 0 - 2.7426
187 - 0 - 2.76584
188 - 0 - 2.83385
189 - 0 - 2.88055
190 - 0 - 2.94729
191 - 0 - 2.96691
192 - 0 - 3.01453
193 - 0 - 3.02339
194 - 0 - 3.05124
195 - 0 - 3.08209
196 - 0 - 3.10292
197 - 0 - 3.11368
198 - 0 - 3.17188
199 - 0 - 3.17353
200 - 0 - 3.19458
201 - 0 - 3.22035
202 - 0 - 3.23388
203 - 0 - 3.26067
204 - 0 - 3.2827
205 - 0 - 3.30419
206 - 0 - 3.32617
207 - 0 - 3.32663
208 - 0 - 3.35487
209 - 0 - 3.37407
210 - 0 - 3.38796
211 - 0 - 3.42279
212 - 0 - 3.44859
213 - 0 - 3.45371
214 - 0 - 3.48027
215 - 0 - 3.48772
216 - 0 - 3.5166
217 - 0 - 3.53163
218 - 0 - 3.59631
219 - 0 - 3.72474
220 - 0 - 3.75831
221 - 0 - 3.77188
222 - 0 - 3.90548
223 - 0 - 3.97129
224 - 0 - 3.98961
225 - 0 - 3.99681
226 - 0 - 4.07067
227 - 0 - 4.07916
228 - 0 - 4.08693
229 - 0 - 4.09754
230 - 0 - 4.12889
231 - 0 - 4.28157
232 - 0 - 4.28779
233 - 0 - 4.53025
234 - 0 - 4.57668
235 - 0 - 23.51805
236 - 0 - 23.70015
237 - 0 - 23.77028
238 - 0 - 23.81433
239 - 0 - 23.94715
240 - 0 - 23.9754
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.68880  
2 C 0.53268  
3 C -0.52005  
4 C -0.58692  
5 H 0.24149  
6 H 0.21927  
7 H 0.21927  
8 H 0.29550  
9 H 0.29550  
10 C -0.50738  
11 C -0.58935  
12 H 0.24289  
13 H 0.21884  
14 H 0.21884  
15 H 0.29002  
16 H 0.29002  
17 H 0.24778  
18 H 0.29020  
19 H 0.29020  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999134463 - -10.222847577
2 C1 Val(2S) 1.097056008 - -0.465433714
3 C1 Ryd(4S) 0.001198492 - 0.832932971
4 C1 Ryd(3S) 0.000107289 - 0.510174224
5 C1 Ryd(5S) 0.000002058 - 23.043403971
6 C1 Val(2p) 1.209770071 - -0.311728728
7 C1 Ryd(4p) 0.004343991 - 0.462202763
8 C1 Ryd(3p) 0.000229765 - 0.181098103
9 C1 Ryd(5p) 0.000040271 - 3.068050436
10 C1 Val(2p) 1.146999066 - -0.311737741
11 C1 Ryd(4p) 0.002547533 - 0.476290555
12 C1 Ryd(3p) 0.000335057 - 0.138680809
13 C1 Ryd(5p) 0.000062927 - 3.028087386
14 C1 Val(2p) 1.218763123 - -0.320344723
15 C1 Ryd(4p) 0.000369393 - 0.347627460
16 C1 Ryd(3p) 0.000093628 - 0.101669712
17 C1 Ryd(5p) 0.000024709 - 2.954908757
18 C1 Ryd(3d) 0.002376712 - 1.484964299
19 C1 Ryd(4d) 0.000115001 - 3.195933578
20 C1 Ryd(3d) 0.001766400 - 1.359651132
21 C1 Ryd(4d) 0.000046082 - 3.101798215
22 C1 Ryd(3d) 0.000691144 - 1.040012786
23 C1 Ryd(4d) 0.000099430 - 2.785199504
24 C1 Ryd(3d) 0.000680034 - 1.277565365
25 C1 Ryd(4d) 0.000179672 - 3.060111439
26 C1 Ryd(3d) 0.001726998 - 1.350826805
27 C1 Ryd(4d) 0.000040788 - 3.091014302
28 C2 Cor(1S) 1.999167503 - -10.330597730
29 C2 Val(2S) 0.960795153 - -0.440329057
30 C2 Ryd(4S) 0.000647215 - 1.149271285
31 C2 Ryd(3S) 0.000185637 - 1.106053732
32 C2 Ryd(5S) 0.000002735 - 21.712721125
33 C2 Val(2p) 1.018188294 - -0.275794703
34 C2 Ryd(3p) 0.003906910 - 0.534372396
35 C2 Ryd(4p) 0.000541160 - 0.747990028
36 C2 Ryd(5p) 0.000053868 - 2.806085591
37 C2 Val(2p) 1.016038700 - -0.276169404
38 C2 Ryd(3p) 0.004570558 - 0.570369802
39 C2 Ryd(4p) 0.000563152 - 0.714229952
40 C2 Ryd(5p) 0.000024747 - 2.907501111
41 C2 Val(2p) 0.457262021 - -0.329264784
42 C2 Ryd(3p) 0.000238431 - 0.306019133
43 C2 Ryd(4p) 0.000409955 - 0.604675415
44 C2 Ryd(5p) 0.000017384 - 2.300670941
45 C2 Ryd(3d) 0.000716690 - 2.044104075
46 C2 Ryd(4d) 0.000699336 - 3.021774171
47 C2 Ryd(3d) 0.000334965 - 1.919382703
48 C2 Ryd(4d) 0.000099343 - 2.315943058
49 C2 Ryd(3d) 0.000361916 - 1.909800956
50 C2 Ryd(4d) 0.000148180 - 2.311597038
51 C2 Ryd(3d) 0.000748920 - 2.039492663
52 C2 Ryd(4d) 0.000509317 - 3.018075065
53 C2 Ryd(3d) 0.000616412 - 2.043414674
54 C2 Ryd(4d) 0.000469941 - 2.314631128
55 C3 Cor(1S) 1.999039417 - -10.232938758
56 C3 Val(2S) 1.033764826 - -0.444030121
57 C3 Ryd(3S) 0.001804107 - 0.875021163
58 C3 Ryd(4S) 0.000283031 - 0.904631148
59 C3 Ryd(5S) 0.000004243 - 22.676537711
60 C3 Val(2p) 1.135070547 - -0.303450253
61 C3 Ryd(4p) 0.003510036 - 0.700463726
62 C3 Ryd(3p) 0.000510486 - 0.537852059
63 C3 Ryd(5p) 0.000176609 - 2.895651175
64 C3 Val(2p) 1.128615630 - -0.310911381
65 C3 Ryd(4p) 0.001966902 - 0.387147339
66 C3 Ryd(3p) 0.000339461 - 0.284486407
67 C3 Ryd(5p) 0.000080347 - 3.022177538
68 C3 Val(2p) 1.206180350 - -0.314811404
69 C3 Ryd(4p) 0.001042418 - 0.438890193
70 C3 Ryd(3p) 0.000210849 - 0.202020078
71 C3 Ryd(5p) 0.000043734 - 2.957899658
72 C3 Ryd(3d) 0.001484348 - 1.438554766
73 C3 Ryd(4d) 0.000288794 - 3.259810962
74 C3 Ryd(3d) 0.002163454 - 1.227977209
75 C3 Ryd(4d) 0.000128520 - 3.013169120
76 C3 Ryd(3d) 0.000394023 - 1.279728070
77 C3 Ryd(4d) 0.000092630 - 3.033203759
78 C3 Ryd(3d) 0.001036137 - 1.514413819
79 C3 Ryd(4d) 0.000251007 - 3.265990799
80 C3 Ryd(3d) 0.001519013 - 1.373078417
81 C3 Ryd(4d) 0.000049219 - 3.098369725
82 C4 Cor(1S) 1.999356868 - -10.189819079
83 C4 Val(2S) 1.087062608 - -0.416619376
84 C4 Ryd(4S) 0.000635143 - 0.814732014
85 C4 Ryd(3S) 0.000189245 - 0.561012478
86 C4 Ryd(5S) 0.000000930 - 23.017839300
87 C4 Val(2p) 1.022336854 - -0.246954137
88 C4 Ryd(4p) 0.001696470 - 0.406122299
89 C4 Ryd(3p) 0.000345332 - 0.093559641
90 C4 Ryd(5p) 0.000115711 - 3.008734258
91 C4 Val(2p) 1.245331716 - -0.265991301
92 C4 Ryd(4p) 0.002757261 - 0.503495984
93 C4 Ryd(3p) 0.000186916 - 0.124681292
94 C4 Ryd(5p) 0.000029283 - 3.132491635
95 C4 Val(2p) 1.220378805 - -0.260751367
96 C4 Ryd(4p) 0.001008227 - 0.415887195
97 C4 Ryd(3p) 0.000071277 - 0.094876440
98 C4 Ryd(5p) 0.000013143 - 3.033624627
99 C4 Ryd(3d) 0.000237256 - 1.448225004
100 C4 Ryd(4d) 0.000107161 - 2.739097217
101 C4 Ryd(3d) 0.000292412 - 1.463732523
102 C4 Ryd(4d) 0.000160312 - 2.748130466
103 C4 Ryd(3d) 0.001555181 - 1.493236487
104 C4 Ryd(4d) 0.000021644 - 2.812969801
105 C4 Ryd(3d) 0.001449842 - 1.681296032
106 C4 Ryd(4d) 0.000017936 - 3.044501144
107 C4 Ryd(3d) 0.001526538 - 1.562301279
108 C4 Ryd(4d) 0.000036455 - 2.901818977
109 H5 Val(1S) 0.757728238 - -0.102726622
110 H5 Ryd(2S) 0.000241492 - 0.872766229
111 H5 Ryd(3S) 0.000087670 - 1.644104656
112 H5 Ryd(2p) 0.000126655 - 2.034295394
113 H5 Ryd(2p) 0.000205124 - 2.590579726
114 H5 Ryd(2p) 0.000121062 - 1.801585443
115 H6 Val(1S) 0.779537248 - -0.120406976
116 H6 Ryd(2S) 0.000591304 - 0.623296584
117 H6 Ryd(3S) 0.000097789 - 1.913659757
118 H6 Ryd(2p) 0.000176245 - 2.077579115
119 H6 Ryd(2p) 0.000129190 - 1.966193863
120 H6 Ryd(2p) 0.000202990 - 2.373734888
121 H7 Val(1S) 0.779537248 - -0.120406976
122 H7 Ryd(2S) 0.000591304 - 0.623296584
123 H7 Ryd(3S) 0.000097789 - 1.913659757
124 H7 Ryd(2p) 0.000176245 - 2.077579115
125 H7 Ryd(2p) 0.000129190 - 1.966193863
126 H7 Ryd(2p) 0.000202990 - 2.373734888
127 H8 Val(1S) 0.702659296 - -0.155679349
128 H8 Ryd(2S) 0.001186518 - 0.685748917
129 H8 Ryd(3S) 0.000090970 - 1.893069524
130 H8 Ryd(2p) 0.000175081 - 2.127095398
131 H8 Ryd(2p) 0.000191394 - 2.130939296
132 H8 Ryd(2p) 0.000196037 - 2.356338963
133 H9 Val(1S) 0.702659296 - -0.155679349
134 H9 Ryd(2S) 0.001186518 - 0.685748917
135 H9 Ryd(3S) 0.000090970 - 1.893069524
136 H9 Ryd(2p) 0.000175081 - 2.127095398
137 H9 Ryd(2p) 0.000191394 - 2.130939296
138 H9 Ryd(2p) 0.000196037 - 2.356338963
139 C10 Cor(1S) 1.999054459 - -10.233176202
140 C10 Val(2S) 1.034786846 - -0.443723343
141 C10 Ryd(3S) 0.001850480 - 0.867992868
142 C10 Ryd(4S) 0.000238812 - 0.904484092
143 C10 Ryd(5S) 0.000003565 - 22.711121270
144 C10 Val(2p) 1.076646316 - -0.304800240
145 C10 Ryd(4p) 0.001723698 - 0.470414643
146 C10 Ryd(3p) 0.000395414 - 0.379411875
147 C10 Ryd(5p) 0.000126843 - 2.952774185
148 C10 Val(2p) 1.172783517 - -0.306264071
149 C10 Ryd(4p) 0.004788471 - 0.471863142
150 C10 Ryd(3p) 0.000409325 - 0.412965982
151 C10 Ryd(5p) 0.000130358 - 2.963639733
152 C10 Val(2p) 1.206150223 - -0.312819537
153 C10 Ryd(4p) 0.001028469 - 0.435335758
154 C10 Ryd(3p) 0.000159239 - 0.222657181
155 C10 Ryd(5p) 0.000034717 - 2.939976893
156 C10 Ryd(3d) 0.000398900 - 1.447955310
157 C10 Ryd(4d) 0.000379789 - 3.232890212
158 C10 Ryd(3d) 0.000120006 - 1.189399788
159 C10 Ryd(4d) 0.000098158 - 2.822466576
160 C10 Ryd(3d) 0.002407211 - 1.369515231
161 C10 Ryd(4d) 0.000086111 - 3.157530394
162 C10 Ryd(3d) 0.001984087 - 1.542211134
163 C10 Ryd(4d) 0.000161790 - 3.259662546
164 C10 Ryd(3d) 0.001394209 - 1.388307377
165 C10 Ryd(4d) 0.000042411 - 3.063675537
166 C11 Cor(1S) 1.999352704 - -10.189676327
167 C11 Val(2S) 1.087311127 - -0.416518619
168 C11 Ryd(4S) 0.000572129 - 0.776849718
169 C11 Ryd(3S) 0.000186500 - 0.600729445
170 C11 Ryd(5S) 0.000001178 - 23.045211660
171 C11 Val(2p) 1.188087412 - -0.263590005
172 C11 Ryd(4p) 0.002848879 - 0.525701744
173 C11 Ryd(3p) 0.000310976 - 0.119607008
174 C11 Ryd(5p) 0.000045594 - 3.061496084
175 C11 Val(2p) 1.082916482 - -0.250619400
176 C11 Ryd(4p) 0.001496865 - 0.393948856
177 C11 Ryd(3p) 0.000281342 - 0.110986850
178 C11 Ryd(5p) 0.000105044 - 3.063683866
179 C11 Val(2p) 1.219289306 - -0.260631004
180 C11 Ryd(4p) 0.000949461 - 0.415584523
181 C11 Ryd(3p) 0.000089449 - 0.092188550
182 C11 Ryd(5p) 0.000014392 - 3.033509511
183 C11 Ryd(3d) 0.001105034 - 1.572115815
184 C11 Ryd(4d) 0.000026708 - 2.927768529
185 C11 Ryd(3d) 0.000667724 - 1.352399591
186 C11 Ryd(4d) 0.000086706 - 2.635343071
187 C11 Ryd(3d) 0.001201253 - 1.571461821
188 C11 Ryd(4d) 0.000100758 - 2.951885192
189 C11 Ryd(3d) 0.000601005 - 1.517187222
190 C11 Ryd(4d) 0.000090594 - 2.874519557
191 C11 Ryd(3d) 0.001568701 - 1.544016163
192 C11 Ryd(4d) 0.000043199 - 2.910155803
193 H12 Val(1S) 0.756325166 - -0.102015764
194 H12 Ryd(2S) 0.000242910 - 0.837183790
195 H12 Ryd(3S) 0.000086160 - 1.671444711
196 H12 Ryd(2p) 0.000237172 - 2.670047623
197 H12 Ryd(2p) 0.000094847 - 1.954357628
198 H12 Ryd(2p) 0.000121074 - 1.801754921
199 H13 Val(1S) 0.779928910 - -0.120362052
200 H13 Ryd(2S) 0.000627821 - 0.605459590
201 H13 Ryd(3S) 0.000092712 - 1.936261433
202 H13 Ryd(2p) 0.000128624 - 1.887508926
203 H13 Ryd(2p) 0.000179052 - 2.157770120
204 H13 Ryd(2p) 0.000199959 - 2.374311616
205 H14 Val(1S) 0.779928910 - -0.120362052
206 H14 Ryd(2S) 0.000627821 - 0.605459590
207 H14 Ryd(3S) 0.000092712 - 1.936261433
208 H14 Ryd(2p) 0.000128624 - 1.887508926
209 H14 Ryd(2p) 0.000179052 - 2.157770120
210 H14 Ryd(2p) 0.000199959 - 2.374311616
211 H15 Val(1S) 0.708082880 - -0.155728927
212 H15 Ryd(2S) 0.001240248 - 0.795872393
213 H15 Ryd(3S) 0.000107553 - 1.750984886
214 H15 Ryd(2p) 0.000140431 - 1.997428031
215 H15 Ryd(2p) 0.000225160 - 2.203248693
216 H15 Ryd(2p) 0.000185306 - 2.340655413
217 H16 Val(1S) 0.708082880 - -0.155728927
218 H16 Ryd(2S) 0.001240248 - 0.795872393
219 H16 Ryd(3S) 0.000107553 - 1.750984886
220 H16 Ryd(2p) 0.000140431 - 1.997428031
221 H16 Ryd(2p) 0.000225160 - 2.203248693
222 H16 Ryd(2p) 0.000185306 - 2.340655413
223 H17 Val(1S) 0.750649444 - -0.140152215
224 H17 Ryd(2S) 0.001021911 - 0.772976763
225 H17 Ryd(3S) 0.000096241 - 1.683072785
226 H17 Ryd(2p) 0.000121671 - 2.172620928
227 H17 Ryd(2p) 0.000219798 - 2.500401980
228 H17 Ryd(2p) 0.000110527 - 1.777031552
229 H18 Val(1S) 0.708180326 - -0.153961367
230 H18 Ryd(2S) 0.001050687 - 0.647206321
231 H18 Ryd(3S) 0.000074207 - 1.856159380
232 H18 Ryd(2p) 0.000185626 - 2.110587828
233 H18 Ryd(2p) 0.000115986 - 1.894729064
234 H18 Ryd(2p) 0.000190290 - 2.320048943
235 H19 Val(1S) 0.708180326 - -0.153961367
236 H19 Ryd(2S) 0.001050687 - 0.647206321
237 H19 Ryd(3S) 0.000074207 - 1.856159380
238 H19 Ryd(2p) 0.000185626 - 2.110587828
239 H19 Ryd(2p) 0.000115986 - 1.894729064
240 H19 Ryd(2p) 0.000190290 - 2.320048943

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.13%)p2.20(68.65%)d0.01(0.22%) 0.997698538 - -0.325424282
2 BD(1)C2(C1) 2s(32.62%)p2.06(67.33%)d0.00(0.06%) 1.002935212 - -0.337044567
3 BD(1)C1(H17) 1s(25.30%)p2.95(74.60%)d0.00(0.10%) 1.241837760 - -0.352602773
4 BD(1)H17(C1) 17s(99.98%)p0.00(0.02%) 0.750837688 - -0.138297587
5 BD(1)C1(H18) 1s(21.79%)p3.58(78.08%)d0.01(0.14%) 1.221623385 - -0.356760064
6 BD(1)H18(C1) 18s(99.97%)p0.00(0.03%) 0.708384917 - -0.152173375
7 BD(1)C1(H19) 1s(21.79%)p3.58(78.08%)d0.01(0.14%) 1.221623385 - -0.356760064
8 BD(1)H19(C1) 19s(99.97%)p0.00(0.03%) 0.708384917 - -0.152173375
9 BD(1)C2(C3) 2s(33.67%)p1.97(66.29%)d0.00(0.05%) 0.994736003 - -0.321141068
10 BD(1)C3(C2) 3s(29.72%)p2.36(70.09%)d0.01(0.19%) 1.014324841 - -0.325757068
11 BD(1)C2(C10) 2s(33.67%)p1.97(66.28%)d0.00(0.05%) 0.999006985 - -0.323653860
12 BD(1)C10(C2) 10s(29.73%)p2.36(70.09%)d0.01(0.18%) 1.007705902 - -0.324264665
13 BD(1)C3(C4) 3s(31.00%)p2.22(68.95%)d0.00(0.05%) 1.067487133 - -0.329790203
14 BD(1)C4(C3) 4s(28.30%)p2.53(71.59%)d0.00(0.11%) 0.929300012 - -0.266435521
15 BD(1)C3(H8) 3s(19.67%)p4.08(80.19%)d0.01(0.14%) 1.215421864 - -0.351208923
16 BD(1)H8(C3) 8s(99.97%)p0.00(0.03%) 0.702890341 - -0.153366372
17 BD(1)C3(H9) 3s(19.67%)p4.08(80.19%)d0.01(0.14%) 1.215421864 - -0.351208923
18 BD(1)H9(C3) 9s(99.97%)p0.00(0.03%) 0.702890341 - -0.153366372
19 BD(1)C4(H5) 4s(23.85%)p3.19(76.05%)d0.00(0.10%) 1.230772511 - -0.300344694
20 BD(1)H5(C4) 5s(99.98%)p0.00(0.02%) 0.757923567 - -0.101580041
21 BD(1)C4(H6) 4s(23.91%)p3.18(75.97%)d0.00(0.11%) 1.211279997 - -0.304196563
22 BD(1)H6(C4) 6s(99.97%)p0.00(0.03%) 0.779756238 - -0.118925241
23 BD(1)C4(H7) 4s(23.91%)p3.18(75.97%)d0.00(0.11%) 1.211279997 - -0.304196563
24 BD(1)H7(C4) 7s(99.97%)p0.00(0.03%) 0.779756238 - -0.118925241
25 BD(1)C10(C11) 10s(30.97%)p2.23(68.97%)d0.00(0.05%) 1.064826840 - -0.329290448
26 BD(1)C11(C10) 11s(28.32%)p2.53(71.57%)d0.00(0.11%) 0.932308142 - -0.267582224
27 BD(1)C10(H15) 10s(19.69%)p4.07(80.17%)d0.01(0.14%) 1.213428610 - -0.349176353
28 BD(1)H15(C10) 15s(99.97%)p0.00(0.03%) 0.708316482 - -0.153487074
29 BD(1)C10(H16) 10s(19.69%)p4.07(80.17%)d0.01(0.14%) 1.213428610 - -0.349176353
30 BD(1)H16(C10) 16s(99.97%)p0.00(0.03%) 0.708316482 - -0.153487074
31 BD(1)C11(H12) 11s(23.82%)p3.19(76.08%)d0.00(0.10%) 1.231576591 - -0.300275308
32 BD(1)H12(C11) 12s(99.98%)p0.00(0.02%) 0.756518980 - -0.100868429
33 BD(1)C11(H13) 11s(23.92%)p3.18(75.97%)d0.00(0.11%) 1.210695662 - -0.304213649
34 BD(1)H13(C11) 13s(99.97%)p0.00(0.03%) 0.780143228 - -0.118880177
35 BD(1)C11(H14) 11s(23.92%)p3.18(75.97%)d0.00(0.11%) 1.210695662 - -0.304213649
36 BD(1)H14(C11) 14s(99.97%)p0.00(0.03%) 0.780143228 - -0.118880177
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999132567 - -10.223064118
38 CR(1)C2 s(100.00%) 1.999167578 - -10.330610347
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999035952 - -10.233248232
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999354872 - -10.189729971
41 CR(1)C10 s(100.00%)p0.00(0.00%) 1.999051000 - -10.233448466
42 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999350670 - -10.189583185
43 LP*(1)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.457838090 - -0.326735428
44 RY*(1)C1 s(2.86%)p32.69(93.52%)d1.26(3.62%) 0.004478131 - 0.643866687
45 RY*(2)C1 s(41.56%)p1.04(43.40%)d0.36(15.03%) 0.000802655 - 1.060036921
46 RY*(3)C1 s(0.00%)p1.00(79.62%)d0.26(20.38%) 0.000445450 - 0.385875131
47 RY*(4)C1 s(10.26%)p8.16(83.74%)d0.59(6.00%) 0.000333376 - 0.259051459
48 RY*(5)C1 s(25.69%)p1.36(35.01%)d1.53(39.30%) 0.000261965 - 1.342139438
49 RY*(6)C1 s(0.00%)p1.00(45.29%)d1.21(54.71%) 0.000193879 - 1.170409872
50 RY*(7)C1 s(15.63%)p1.55(24.23%)d3.85(60.14%) 0.000150871 - 0.983149548
51 RY*(8)C1 s(35.24%)p0.94(32.98%)d0.90(31.78%) 0.000099810 - 0.914754145
52 RY*(9)C1 s(0.00%)p1.00(14.03%)d6.13(85.97%) 0.000034768 - 0.643180325
53 RY*(10)C1 s(2.26%)p13.86(31.32%)d29.39(66.42%) 0.000042810 - 2.042852269
54 RY*(11)C1 s(24.05%)p0.76(18.27%)d2.40(57.67%) 0.000019033 - 1.211324059
55 RY*(12)C1 s(0.00%)p1.00(95.96%)d0.04(4.04%) 0.000000080 - 3.042721105
56 RY*(13)C1 s(98.00%)p0.00(0.09%)d0.02(1.91%) 0.000000086 - 22.651606199
57 RY*(14)C1 s(1.69%)p4.51(7.63%)d53.62(90.68%) 0.000000585 - 3.264582943
58 RY*(15)C1 s(18.83%)p3.55(66.88%)d0.76(14.29%) 0.000007043 - 0.525698686
59 RY*(16)C1 s(0.00%)p1.00(5.70%)d16.56(94.30%) 0.000002693 - 3.077511541
60 RY*(17)C1 s(13.73%)p4.97(68.31%)d1.31(17.96%) 0.000002358 - 1.823658565
61 RY*(18)C1 s(0.00%)p1.00(4.28%)d22.36(95.72%) 0.000001355 - 2.841221791
62 RY*(19)C1 s(4.87%)p16.67(81.21%)d2.86(13.92%) 0.000003253 - 2.447965534
63 RY*(20)C1 s(3.99%)p3.04(12.11%)d21.05(83.90%) 0.000000958 - 2.702843760
64 RY*(21)C1 s(0.00%)p1.00(55.33%)d0.81(44.67%) 0.000002951 - 0.526831029
65 RY*(22)C1 s(1.32%)p1.29(1.70%)d73.30(96.97%) 0.000000362 - 3.313442384
66 RY*(1)C2 s(0.34%)p99.99(96.47%)d9.39(3.19%) 0.004812074 - 0.671289985
67 RY*(2)C2 s(1.02%)p91.15(92.96%)d5.90(6.02%) 0.004030830 - 0.697367901
68 RY*(3)C2 s(13.84%)p2.17(29.99%)d4.06(56.18%) 0.001482035 - 1.790639354
69 RY*(4)C2 s(25.53%)p0.68(17.28%)d2.24(57.18%) 0.000732543 - 1.464203673
70 RY*(5)C2 s(2.51%)p20.49(51.48%)d18.31(46.00%) 0.000548021 - 1.987481957
71 RY*(6)C2 s(0.00%)p1.00(1.49%)d65.95(98.51%) 0.000422219 - 2.148489045
72 RY*(7)C2 s(66.01%)p0.18(11.90%)d0.33(22.08%) 0.000412101 - 0.737478342
73 RY*(8)C2 s(0.00%)p1.00(0.33%)d99.99(99.67%) 0.000373963 - 2.362124188
74 RY*(9)C2 s(4.04%)p9.67(39.09%)d14.07(56.87%) 0.000245296 - 1.520990390
75 RY*(10)C2 s(40.83%)p0.51(20.74%)d0.94(38.43%) 0.000157574 - 1.535297522
76 RY*(11)C2 s(0.00%)p1.00(65.74%)d0.52(34.26%) 0.000133464 - 0.704620252
77 RY*(12)C2 s(0.00%)p1.00(4.50%)d21.20(95.50%) 0.000104460 - 1.916922898
78 RY*(13)C2 s(2.10%)p12.10(25.36%)d34.61(72.55%) 0.000097899 - 2.148321350
79 RY*(14)C2 s(3.21%)p5.94(19.10%)d24.17(77.69%) 0.000061043 - 2.249564939
80 RY*(15)C2 s(34.43%)p0.61(20.92%)d1.30(44.64%) 0.000016793 - 3.557621203
81 RY*(16)C2 s(0.00%)p1.00(47.77%)d1.09(52.23%) -0.000000000 - 1.127835609
82 RY*(17)C2 s(0.00%)p1.00(83.81%)d0.19(16.19%) -0.000000000 - 0.833362765
83 RY*(18)C2 s(0.00%)p1.00(96.35%)d0.04(3.65%) 0.000000000 - 2.572205129
84 RY*(19)C2 s(0.66%)p99.99(80.63%)d28.42(18.71%) 0.000001955 - 2.809894929
85 RY*(20)C2 s(3.37%)p27.30(91.97%)d1.38(4.67%) 0.000000954 - 2.833263028
86 RY*(21)C2 s(96.28%)p0.01(0.90%)d0.03(2.83%) 0.000001103 - 19.495388643
87 RY*(22)C2 s(5.87%)p0.22(1.31%)d15.82(92.82%) 0.000000249 - 3.220842528
88 RY*(1)C3 s(0.23%)p99.99(94.25%)d23.91(5.51%) 0.003716146 - 0.795501769
89 RY*(2)C3 s(0.00%)p1.00(82.86%)d0.21(17.14%) 0.001207801 - 0.820307772
90 RY*(3)C3 s(57.19%)p0.39(22.18%)d0.36(20.63%) 0.001061442 - 1.034535495
91 RY*(4)C3 s(2.96%)p23.97(70.94%)d8.82(26.10%) 0.000845946 - 1.360998527
92 RY*(5)C3 s(20.60%)p3.02(62.19%)d0.83(17.20%) 0.000449149 - 1.194714583
93 RY*(6)C3 s(32.92%)p1.19(39.24%)d0.85(27.84%) 0.000256418 - 1.401977675
94 RY*(7)C3 s(0.00%)p1.00(37.69%)d1.65(62.31%) 0.000229358 - 0.905000928
95 RY*(8)C3 s(1.88%)p18.45(34.63%)d33.83(63.50%) 0.000231338 - 1.016646404
96 RY*(9)C3 s(40.84%)p0.79(32.39%)d0.66(26.77%) 0.000118245 - 1.034960146
97 RY*(10)C3 s(0.00%)p1.00(10.09%)d8.91(89.91%) 0.000085615 - 2.336699793
98 RY*(11)C3 s(4.31%)p16.03(69.15%)d6.15(26.53%) 0.000082076 - 2.433494576
99 RY*(12)C3 s(10.52%)p4.06(42.67%)d4.45(46.81%) 0.000020183 - 1.852533042
100 RY*(13)C3 s(0.00%)p1.00(28.92%)d2.46(71.08%) 0.000023008 - 0.844456498
101 RY*(14)C3 s(12.84%)p1.81(23.24%)d4.98(63.92%) 0.000013784 - 1.102401467
102 RY*(15)C3 s(17.29%)p4.14(71.52%)d0.65(11.19%) 0.000007139 - 2.190571232
103 RY*(16)C3 s(0.00%)p1.00(31.21%)d2.20(68.79%) 0.000000000 - 1.781399365
104 RY*(17)C3 s(0.00%)p1.00(86.96%)d0.15(13.04%) 0.000000000 - 2.909327235
105 RY*(18)C3 s(0.00%)p1.00(22.47%)d3.45(77.53%) 0.000000000 - 2.553996210
106 RY*(19)C3 s(94.21%)p0.03(2.66%)d0.03(3.13%) 0.000000539 - 21.721068141
107 RY*(20)C3 s(1.32%)p5.14(6.80%)d69.53(91.88%) 0.000007465 - 3.257481895
108 RY*(21)C3 s(2.15%)p12.46(26.76%)d33.10(71.10%) 0.000002479 - 2.519074151
109 RY*(22)C3 s(0.67%)p2.63(1.78%)d99.99(97.55%) 0.000000349 - 3.304999365
110 RY*(1)C4 s(8.79%)p10.09(88.75%)d0.28(2.46%) 0.002640535 - 0.668470138
111 RY*(2)C4 s(0.00%)p1.00(87.77%)d0.14(12.23%) 0.001152921 - 0.766526484
112 RY*(3)C4 s(16.29%)p4.56(74.29%)d0.58(9.42%) 0.000447114 - 1.387551343
113 RY*(4)C4 s(51.17%)p0.58(29.70%)d0.37(19.13%) 0.000316101 - 1.188706385
114 RY*(5)C4 s(16.40%)p3.96(64.91%)d1.14(18.68%) 0.000169755 - 0.496012188
115 RY*(6)C4 s(2.74%)p13.93(38.10%)d21.63(59.17%) 0.000083384 - 1.335677641
116 RY*(7)C4 s(4.74%)p5.01(23.75%)d15.10(71.52%) 0.000034543 - 1.629775456
117 RY*(8)C4 s(0.00%)p1.00(14.10%)d6.09(85.90%) 0.000037441 - 0.779032128
118 RY*(9)C4 s(0.30%)p99.99(75.87%)d79.40(23.83%) 0.000006534 - 2.766045311
119 RY*(10)C4 s(18.72%)p4.13(77.32%)d0.21(3.95%) 0.000007245 - 0.252726212
120 RY*(11)C4 s(0.00%)p1.00(88.58%)d0.13(11.42%) 0.000007520 - 0.147420695
121 RY*(12)C4 s(58.58%)p0.43(25.24%)d0.28(16.18%) 0.000011432 - 0.686662819
122 RY*(13)C4 s(3.56%)p1.30(4.63%)d25.79(91.81%) 0.000000529 - 2.193055478
123 RY*(14)C4 s(0.04%)p99.99(16.46%)d99.99(83.49%) 0.000006142 - 1.545608458
124 RY*(15)C4 s(0.00%)p1.00(9.38%)d9.66(90.62%) 0.000000098 - 2.761183429
125 RY*(16)C4 s(17.31%)p4.25(73.51%)d0.53(9.17%) 0.000008677 - 1.532763500
126 RY*(17)C4 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000002043 - 1.526037900
127 RY*(18)C4 s(0.00%)p1.00(0.47%)d99.99(99.53%) 0.000000582 - 3.003956076
128 RY*(19)C4 s(99.29%)p0.00(0.46%)d0.00(0.25%) 0.000000093 - 22.855663085
129 RY*(20)C4 s(2.07%)p3.30(6.85%)d43.94(91.08%) 0.000000194 - 3.082622634
130 RY*(21)C4 s(0.00%)p1.00(99.68%)d0.00(0.32%) 0.000000050 - 3.075191065
131 RY*(22)C4 s(0.02%)p24.17(0.39%)d99.99(99.59%) 0.000000202 - 3.406445724
132 RY*(1)H5 s(86.09%)p0.16(13.91%) 0.000276591 - 1.108004979
133 RY*(2)H5 s(51.58%)p0.94(48.42%) 0.000123479 - 1.845980837
134 RY*(3)H5 s(0.00%)p1.00(100.00%) 0.000121062 - 1.801585443
135 RY*(4)H5 s(46.33%)p1.16(53.67%) 0.000055878 - 2.006527556
136 RY*(5)H5 s(16.02%)p5.24(83.98%) 0.000009663 - 2.180086052
137 RY*(1)H6 s(97.87%)p0.02(2.13%) 0.000603776 - 0.688741637
138 RY*(2)H6 s(40.81%)p1.45(59.19%) 0.000139718 - 1.887077389
139 RY*(3)H6 s(2.24%)p43.55(97.76%) 0.000131659 - 1.889990483
140 RY*(4)H6 s(49.91%)p1.00(50.09%) 0.000067728 - 2.110933477
141 RY*(5)H6 s(9.19%)p9.88(90.81%) 0.000035647 - 2.376239484
142 RY*(1)H7 s(97.87%)p0.02(2.13%) 0.000603776 - 0.688741637
143 RY*(2)H7 s(40.81%)p1.45(59.19%) 0.000139718 - 1.887077389
144 RY*(3)H7 s(2.24%)p43.55(97.76%) 0.000131659 - 1.889990483
145 RY*(4)H7 s(49.91%)p1.00(50.09%) 0.000067728 - 2.110933477
146 RY*(5)H7 s(9.19%)p9.88(90.81%) 0.000035647 - 2.376239483
147 RY*(1)H8 s(98.11%)p0.02(1.89%) 0.001212068 - 0.733419910
148 RY*(2)H8 s(5.99%)p15.69(94.01%) 0.000141917 - 2.031412787
149 RY*(3)H8 s(31.28%)p2.20(68.72%) 0.000150733 - 1.896032479
150 RY*(4)H8 s(54.12%)p0.85(45.88%) 0.000050571 - 2.174409139
151 RY*(5)H8 s(10.52%)p8.51(89.48%) 0.000053665 - 2.355604807
152 RY*(1)H9 s(98.11%)p0.02(1.89%) 0.001212068 - 0.733419910
153 RY*(2)H9 s(5.99%)p15.69(94.01%) 0.000141917 - 2.031412787
154 RY*(3)H9 s(31.28%)p2.20(68.72%) 0.000150733 - 1.896032479
155 RY*(4)H9 s(54.12%)p0.85(45.88%) 0.000050571 - 2.174409139
156 RY*(5)H9 s(10.52%)p8.51(89.48%) 0.000053665 - 2.355604807
157 RY*(1)C10 s(0.40%)p99.99(93.45%)d15.20(6.14%) 0.004991967 - 0.663844655
158 RY*(2)C10 s(0.00%)p1.00(81.77%)d0.22(18.23%) 0.001153350 - 0.845518245
159 RY*(3)C10 s(44.14%)p0.46(20.17%)d0.81(35.69%) 0.000917845 - 1.266217313
160 RY*(4)C10 s(11.94%)p6.71(80.12%)d0.66(7.94%) 0.000640074 - 1.127601945
161 RY*(5)C10 s(6.28%)p5.48(34.44%)d9.44(59.28%) 0.000401558 - 1.081707980
162 RY*(6)C10 s(27.19%)p2.37(64.41%)d0.31(8.39%) 0.000258162 - 1.530423323
163 RY*(7)C10 s(0.00%)p1.00(23.21%)d3.31(76.79%) 0.000181840 - 0.867464914
164 RY*(8)C10 s(16.54%)p3.05(50.38%)d2.00(33.09%) 0.000127900 - 1.529370585
165 RY*(9)C10 s(0.00%)p1.00(8.93%)d10.20(91.07%) 0.000091845 - 2.215345280
166 RY*(10)C10 s(43.22%)p0.89(38.28%)d0.43(18.50%) 0.000076079 - 1.079402402
167 RY*(11)C10 s(9.22%)p4.71(43.38%)d5.14(47.41%) 0.000054537 - 1.612751152
168 RY*(12)C10 s(0.00%)p1.00(94.40%)d0.06(5.60%) 0.000001435 - 2.873997646
169 RY*(13)C10 s(11.62%)p6.85(79.67%)d0.75(8.71%) 0.000003580 - 2.110993992
170 RY*(14)C10 s(4.25%)p1.84(7.80%)d20.70(87.95%) 0.000001322 - 3.051379054
171 RY*(15)C10 s(98.63%)p0.01(0.98%)d0.00(0.39%) 0.000000574 - 22.649673115
172 RY*(16)C10 s(0.00%)p1.00(1.10%)d90.00(98.90%) 0.000008398 - 1.824162059
173 RY*(17)C10 s(0.00%)p1.00(83.42%)d0.20(16.58%) 0.000002430 - 0.465969806
174 RY*(18)C10 s(0.00%)p1.00(7.36%)d12.59(92.64%) 0.000007003 - 3.042865292
175 RY*(19)C10 s(6.17%)p7.40(45.64%)d7.81(48.19%) 0.000004640 - 1.401023261
176 RY*(20)C10 s(6.98%)p1.85(12.94%)d11.48(80.08%) 0.000008813 - 2.581429679
177 RY*(21)C10 s(10.61%)p2.25(23.92%)d6.17(65.47%) 0.000007329 - 1.197342257
178 RY*(22)C10 s(2.73%)p1.76(4.81%)d33.93(92.47%) 0.000001779 - 3.172340665
179 RY*(1)C11 s(7.51%)p11.96(89.79%)d0.36(2.71%) 0.002413109 - 0.697969972
180 RY*(2)C11 s(0.00%)p1.00(87.23%)d0.15(12.77%) 0.001105649 - 0.780408982
181 RY*(3)C11 s(15.71%)p4.64(72.86%)d0.73(11.43%) 0.000446009 - 1.342098593
182 RY*(4)C11 s(20.33%)p2.59(52.70%)d1.33(26.97%) 0.000305483 - 1.143185148
183 RY*(5)C11 s(43.06%)p1.04(44.63%)d0.29(12.31%) 0.000216359 - 0.500139527
184 RY*(6)C11 s(1.61%)p27.37(43.94%)d33.93(54.46%) 0.000090240 - 1.527275600
185 RY*(7)C11 s(0.00%)p1.00(32.41%)d2.09(67.59%) 0.000061965 - 0.666673320
186 RY*(8)C11 s(10.86%)p2.78(30.22%)d5.42(58.92%) 0.000033831 - 1.827302853
187 RY*(9)C11 s(7.38%)p9.39(69.32%)d3.16(23.30%) 0.000006953 - 1.535629796
188 RY*(10)C11 s(99.45%)p0.00(0.37%)d0.00(0.18%) 0.000000173 - 22.916064903
189 RY*(11)C11 s(65.95%)p0.35(23.22%)d0.16(10.83%) 0.000007775 - 0.621216299
190 RY*(12)C11 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000026 - 3.062233208
191 RY*(13)C11 s(2.26%)p10.33(23.29%)d33.01(74.45%) 0.000005855 - 1.860678329
192 RY*(14)C11 s(0.07%)p99.99(16.92%)d99.99(83.01%) 0.000002841 - 3.181988159
193 RY*(15)C11 s(0.00%)p1.00(49.07%)d1.04(50.93%) 0.000007319 - 0.770330226
194 RY*(16)C11 s(0.00%)p1.00(16.77%)d4.96(83.23%) 0.000002449 - 2.602228218
195 RY*(17)C11 s(0.00%)p1.00(5.32%)d17.81(94.68%) 0.000002941 - 1.537609952
196 RY*(18)C11 s(0.00%)p1.00(9.37%)d9.67(90.63%) 0.000001448 - 2.629692839
197 RY*(19)C11 s(2.90%)p4.88(14.17%)d28.56(82.93%) 0.000002008 - 1.561697846
198 RY*(20)C11 s(0.79%)p49.32(38.72%)d77.04(60.49%) 0.000003752 - 2.722513386
199 RY*(21)C11 s(22.08%)p3.37(74.31%)d0.16(3.61%) 0.000006763 - 0.353494585
200 RY*(22)C11 s(0.08%)p75.42(5.78%)d99.99(94.14%) 0.000000849 - 3.240751499
201 RY*(1)H12 s(85.47%)p0.17(14.53%) 0.000279860 - 1.086940457
202 RY*(2)H12 s(49.99%)p1.00(50.01%) 0.000120607 - 1.839507260
203 RY*(3)H12 s(0.00%)p1.00(100.00%) 0.000121074 - 1.801754921
204 RY*(4)H12 s(49.56%)p1.02(50.44%) 0.000056798 - 1.985435517
205 RY*(5)H12 s(15.00%)p5.67(85.00%) 0.000010010 - 2.220003182
206 RY*(1)H13 s(97.91%)p0.02(2.09%) 0.000640876 - 0.671793670
207 RY*(2)H13 s(38.69%)p1.58(61.31%) 0.000139736 - 1.890783831
208 RY*(3)H13 s(0.16%)p99.99(99.84%) 0.000131564 - 1.886184872
209 RY*(4)H13 s(56.19%)p0.78(43.81%) 0.000065256 - 2.093759079
210 RY*(5)H13 s(7.07%)p13.14(92.93%) 0.000036418 - 2.417308358
211 RY*(1)H14 s(97.91%)p0.02(2.09%) 0.000640876 - 0.671793670
212 RY*(2)H14 s(38.69%)p1.58(61.31%) 0.000139736 - 1.890783831
213 RY*(3)H14 s(0.16%)p99.99(99.84%) 0.000131564 - 1.886184872
214 RY*(4)H14 s(56.19%)p0.78(43.81%) 0.000065256 - 2.093759079
215 RY*(5)H14 s(7.07%)p13.14(92.93%) 0.000036418 - 2.417308357
216 RY*(1)H15 s(97.63%)p0.02(2.37%) 0.001272078 - 0.842757648
217 RY*(2)H15 s(48.59%)p1.06(51.41%) 0.000165094 - 1.831154568
218 RY*(3)H15 s(0.76%)p99.99(99.24%) 0.000125937 - 1.999758377
219 RY*(4)H15 s(33.19%)p2.01(66.81%) 0.000059425 - 2.232896022
220 RY*(5)H15 s(19.85%)p4.04(80.15%) 0.000042562 - 2.179380946
221 RY*(1)H16 s(97.63%)p0.02(2.37%) 0.001272078 - 0.842757648
222 RY*(2)H16 s(48.59%)p1.06(51.41%) 0.000165094 - 1.831154568
223 RY*(3)H16 s(0.76%)p99.99(99.24%) 0.000125937 - 1.999758377
224 RY*(4)H16 s(33.19%)p2.01(66.81%) 0.000059425 - 2.232896021
225 RY*(5)H16 s(19.85%)p4.04(80.15%) 0.000042562 - 2.179380947
226 RY*(1)H17 s(97.53%)p0.03(2.47%) 0.001047574 - 0.814755818
227 RY*(2)H17 s(73.60%)p0.36(26.40%) 0.000121607 - 2.199570408
228 RY*(3)H17 s(0.00%)p1.00(100.00%) 0.000110527 - 1.777031552
229 RY*(4)H17 s(1.33%)p74.36(98.67%) 0.000075205 - 2.006133483
230 RY*(5)H17 s(27.57%)p2.63(72.43%) 0.000026991 - 2.106758118
231 RY*(1)H18 s(98.25%)p0.02(1.75%) 0.001069281 - 0.688323458
232 RY*(2)H18 s(19.98%)p4.00(80.02%) 0.000120794 - 1.877488501
233 RY*(3)H18 s(9.77%)p9.23(90.23%) 0.000119233 - 1.830287513
234 RY*(4)H18 s(65.19%)p0.53(34.81%) 0.000049857 - 1.829525586
235 RY*(5)H18 s(6.84%)p13.63(93.16%) 0.000053040 - 2.601318485
236 RY*(1)H19 s(98.25%)p0.02(1.75%) 0.001069281 - 0.688323458
237 RY*(2)H19 s(19.98%)p4.00(80.02%) 0.000120794 - 1.877488501
238 RY*(3)H19 s(9.77%)p9.23(90.23%) 0.000119233 - 1.830287514
239 RY*(4)H19 s(65.19%)p0.53(34.81%) 0.000049857 - 1.829525586
240 RY*(5)H19 s(6.84%)p13.63(93.16%) 0.000053040 - 2.601318485

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 280, 281 1.983229777 - -0.897344749
2 BD(1)C1-H17 282, 283 1.985809369 - -0.703393633
3 BD(1)C1-H18 284, 285 1.923215551 - -0.693948175
4 BD(1)C1-H19 286, 287 1.923215551 - -0.693948175
5 BD(1)C2-C3 288, 289 1.979828484 - -0.896344723
6 BD(1)C2-C10 290, 291 1.980795825 - -0.891969521
7 BD(1)C3-C4 292, 293 1.988793583 - -0.802656808
8 BD(1)C3-H8 294, 295 1.901592179 - -0.680225365
9 BD(1)C3-H9 296, 297 1.901592179 - -0.680225365
10 BD(1)C4-H5 298, 299 1.984936719 - -0.656024142
11 BD(1)C4-H6 300, 301 1.985167841 - -0.663301867
12 BD(1)C4-H7 302, 303 1.985167841 - -0.663301867
13 BD(1)C10-C11 304, 305 1.988801279 - -0.802859058
14 BD(1)C10-H15 306, 307 1.905897993 - -0.679205903
15 BD(1)C10-H16 308, 309 1.905897993 - -0.679205903
16 BD(1)C11-H12 310, 311 1.984213829 - -0.655742418
17 BD(1)C11-H13 312, 313 1.984734576 - -0.663625269
18 BD(1)C11-H14 314, 315 1.984734576 - -0.663625269
19 CR(1)C1 316 1.999132567 - -10.223064118
20 CR(1)C2 317 1.999167578 - -10.330610347
21 CR(1)C3 318 1.999035952 - -10.233248232
22 CR(1)C4 319 1.999354872 - -10.189729971
23 CR(1)C10 320 1.999051000 - -10.233448466
24 CR(1)C11 321 1.999350670 - -10.189583185
25 LP*(1)C2 322 0.457838090 - -0.326735428
26 RY*(1)C1 323 0.004478131 - 0.643866687
27 RY*(2)C1 324 0.000802655 - 1.060036921
28 RY*(3)C1 325 0.000445450 - 0.385875131
29 RY*(4)C1 326 0.000333376 - 0.259051459
30 RY*(5)C1 327 0.000261965 - 1.342139438
31 RY*(6)C1 328 0.000193879 - 1.170409872
32 RY*(7)C1 329 0.000150871 - 0.983149548
33 RY*(8)C1 330 0.000099810 - 0.914754145
34 RY*(9)C1 331 0.000034768 - 0.643180325
35 RY*(10)C1 332 0.000042810 - 2.042852269
36 RY*(11)C1 333 0.000019033 - 1.211324059
37 RY*(12)C1 334 0.000000080 - 3.042721105
38 RY*(13)C1 335 0.000000086 - 22.651606199
39 RY*(14)C1 336 0.000000585 - 3.264582943
40 RY*(15)C1 337 0.000007043 - 0.525698686
41 RY*(16)C1 338 0.000002693 - 3.077511541
42 RY*(17)C1 339 0.000002358 - 1.823658565
43 RY*(18)C1 340 0.000001355 - 2.841221791
44 RY*(19)C1 341 0.000003253 - 2.447965534
45 RY*(20)C1 342 0.000000958 - 2.702843760
46 RY*(21)C1 343 0.000002951 - 0.526831029
47 RY*(22)C1 344 0.000000362 - 3.313442384
48 RY*(1)C2 345 0.004812074 - 0.671289985
49 RY*(2)C2 346 0.004030830 - 0.697367901
50 RY*(3)C2 347 0.001482035 - 1.790639354
51 RY*(4)C2 348 0.000732543 - 1.464203673
52 RY*(5)C2 349 0.000548021 - 1.987481957
53 RY*(6)C2 350 0.000422219 - 2.148489045
54 RY*(7)C2 351 0.000412101 - 0.737478342
55 RY*(8)C2 352 0.000373963 - 2.362124188
56 RY*(9)C2 353 0.000245296 - 1.520990390
57 RY*(10)C2 354 0.000157574 - 1.535297522
58 RY*(11)C2 355 0.000133464 - 0.704620252
59 RY*(12)C2 356 0.000104460 - 1.916922898
60 RY*(13)C2 357 0.000097899 - 2.148321350
61 RY*(14)C2 358 0.000061043 - 2.249564939
62 RY*(15)C2 359 0.000016793 - 3.557621203
63 RY*(16)C2 360 -0.000000000 - 1.127835609
64 RY*(17)C2 361 -0.000000000 - 0.833362765
65 RY*(18)C2 362 0.000000000 - 2.572205129
66 RY*(19)C2 363 0.000001955 - 2.809894929
67 RY*(20)C2 364 0.000000954 - 2.833263028
68 RY*(21)C2 365 0.000001103 - 19.495388643
69 RY*(22)C2 366 0.000000249 - 3.220842528
70 RY*(1)C3 367 0.003716146 - 0.795501769
71 RY*(2)C3 368 0.001207801 - 0.820307772
72 RY*(3)C3 369 0.001061442 - 1.034535495
73 RY*(4)C3 370 0.000845946 - 1.360998527
74 RY*(5)C3 371 0.000449149 - 1.194714583
75 RY*(6)C3 372 0.000256418 - 1.401977675
76 RY*(7)C3 373 0.000229358 - 0.905000928
77 RY*(8)C3 374 0.000231338 - 1.016646404
78 RY*(9)C3 375 0.000118245 - 1.034960146
79 RY*(10)C3 376 0.000085615 - 2.336699793
80 RY*(11)C3 377 0.000082076 - 2.433494576
81 RY*(12)C3 378 0.000020183 - 1.852533042
82 RY*(13)C3 379 0.000023008 - 0.844456498
83 RY*(14)C3 380 0.000013784 - 1.102401467
84 RY*(15)C3 381 0.000007139 - 2.190571232
85 RY*(16)C3 382 0.000000000 - 1.781399365
86 RY*(17)C3 383 0.000000000 - 2.909327235
87 RY*(18)C3 384 0.000000000 - 2.553996210
88 RY*(19)C3 385 0.000000539 - 21.721068141
89 RY*(20)C3 386 0.000007465 - 3.257481895
90 RY*(21)C3 387 0.000002479 - 2.519074151
91 RY*(22)C3 388 0.000000349 - 3.304999365
92 RY*(1)C4 389 0.002640535 - 0.668470138
93 RY*(2)C4 390 0.001152921 - 0.766526484
94 RY*(3)C4 391 0.000447114 - 1.387551343
95 RY*(4)C4 392 0.000316101 - 1.188706385
96 RY*(5)C4 393 0.000169755 - 0.496012188
97 RY*(6)C4 394 0.000083384 - 1.335677641
98 RY*(7)C4 395 0.000034543 - 1.629775456
99 RY*(8)C4 396 0.000037441 - 0.779032128
100 RY*(9)C4 397 0.000006534 - 2.766045311
101 RY*(10)C4 398 0.000007245 - 0.252726212
102 RY*(11)C4 399 0.000007520 - 0.147420695
103 RY*(12)C4 400 0.000011432 - 0.686662819
104 RY*(13)C4 401 0.000000529 - 2.193055478
105 RY*(14)C4 402 0.000006142 - 1.545608458
106 RY*(15)C4 403 0.000000098 - 2.761183429
107 RY*(16)C4 404 0.000008677 - 1.532763500
108 RY*(17)C4 405 0.000002043 - 1.526037900
109 RY*(18)C4 406 0.000000582 - 3.003956076
110 RY*(19)C4 407 0.000000093 - 22.855663085
111 RY*(20)C4 408 0.000000194 - 3.082622634
112 RY*(21)C4 409 0.000000050 - 3.075191065
113 RY*(22)C4 410 0.000000202 - 3.406445724
114 RY*(1)H5 411 0.000276591 - 1.108004979
115 RY*(2)H5 412 0.000123479 - 1.845980837
116 RY*(3)H5 413 0.000121062 - 1.801585443
117 RY*(4)H5 414 0.000055878 - 2.006527556
118 RY*(5)H5 415 0.000009663 - 2.180086052
119 RY*(1)H6 416 0.000603776 - 0.688741637
120 RY*(2)H6 417 0.000139718 - 1.887077389
121 RY*(3)H6 418 0.000131659 - 1.889990483
122 RY*(4)H6 419 0.000067728 - 2.110933477
123 RY*(5)H6 420 0.000035647 - 2.376239484
124 RY*(1)H7 421 0.000603776 - 0.688741637
125 RY*(2)H7 422 0.000139718 - 1.887077389
126 RY*(3)H7 423 0.000131659 - 1.889990483
127 RY*(4)H7 424 0.000067728 - 2.110933477
128 RY*(5)H7 425 0.000035647 - 2.376239483
129 RY*(1)H8 426 0.001212068 - 0.733419910
130 RY*(2)H8 427 0.000141917 - 2.031412787
131 RY*(3)H8 428 0.000150733 - 1.896032479
132 RY*(4)H8 429 0.000050571 - 2.174409139
133 RY*(5)H8 430 0.000053665 - 2.355604807
134 RY*(1)H9 431 0.001212068 - 0.733419910
135 RY*(2)H9 432 0.000141917 - 2.031412787
136 RY*(3)H9 433 0.000150733 - 1.896032479
137 RY*(4)H9 434 0.000050571 - 2.174409139
138 RY*(5)H9 435 0.000053665 - 2.355604807
139 RY*(1)C10 436 0.004991967 - 0.663844655
140 RY*(2)C10 437 0.001153350 - 0.845518245
141 RY*(3)C10 438 0.000917845 - 1.266217313
142 RY*(4)C10 439 0.000640074 - 1.127601945
143 RY*(5)C10 440 0.000401558 - 1.081707980
144 RY*(6)C10 441 0.000258162 - 1.530423323
145 RY*(7)C10 442 0.000181840 - 0.867464914
146 RY*(8)C10 443 0.000127900 - 1.529370585
147 RY*(9)C10 444 0.000091845 - 2.215345280
148 RY*(10)C10 445 0.000076079 - 1.079402402
149 RY*(11)C10 446 0.000054537 - 1.612751152
150 RY*(12)C10 447 0.000001435 - 2.873997646
151 RY*(13)C10 448 0.000003580 - 2.110993992
152 RY*(14)C10 449 0.000001322 - 3.051379054
153 RY*(15)C10 450 0.000000574 - 22.649673115
154 RY*(16)C10 451 0.000008398 - 1.824162059
155 RY*(17)C10 452 0.000002430 - 0.465969806
156 RY*(18)C10 453 0.000007003 - 3.042865292
157 RY*(19)C10 454 0.000004640 - 1.401023261
158 RY*(20)C10 455 0.000008813 - 2.581429679
159 RY*(21)C10 456 0.000007329 - 1.197342257
160 RY*(22)C10 457 0.000001779 - 3.172340665
161 RY*(1)C11 458 0.002413109 - 0.697969972
162 RY*(2)C11 459 0.001105649 - 0.780408982
163 RY*(3)C11 460 0.000446009 - 1.342098593
164 RY*(4)C11 461 0.000305483 - 1.143185148
165 RY*(5)C11 462 0.000216359 - 0.500139527
166 RY*(6)C11 463 0.000090240 - 1.527275600
167 RY*(7)C11 464 0.000061965 - 0.666673320
168 RY*(8)C11 465 0.000033831 - 1.827302853
169 RY*(9)C11 466 0.000006953 - 1.535629796
170 RY*(10)C11 467 0.000000173 - 22.916064903
171 RY*(11)C11 468 0.000007775 - 0.621216299
172 RY*(12)C11 469 0.000000026 - 3.062233208
173 RY*(13)C11 470 0.000005855 - 1.860678329
174 RY*(14)C11 471 0.000002841 - 3.181988159
175 RY*(15)C11 472 0.000007319 - 0.770330226
176 RY*(16)C11 473 0.000002449 - 2.602228218
177 RY*(17)C11 474 0.000002941 - 1.537609952
178 RY*(18)C11 475 0.000001448 - 2.629692839
179 RY*(19)C11 476 0.000002008 - 1.561697846
180 RY*(20)C11 477 0.000003752 - 2.722513386
181 RY*(21)C11 478 0.000006763 - 0.353494585
182 RY*(22)C11 479 0.000000849 - 3.240751499
183 RY*(1)H12 480 0.000279860 - 1.086940457
184 RY*(2)H12 481 0.000120607 - 1.839507260
185 RY*(3)H12 482 0.000121074 - 1.801754921
186 RY*(4)H12 483 0.000056798 - 1.985435517
187 RY*(5)H12 484 0.000010010 - 2.220003182
188 RY*(1)H13 485 0.000640876 - 0.671793670
189 RY*(2)H13 486 0.000139736 - 1.890783831
190 RY*(3)H13 487 0.000131564 - 1.886184872
191 RY*(4)H13 488 0.000065256 - 2.093759079
192 RY*(5)H13 489 0.000036418 - 2.417308358
193 RY*(1)H14 490 0.000640876 - 0.671793670
194 RY*(2)H14 491 0.000139736 - 1.890783831
195 RY*(3)H14 492 0.000131564 - 1.886184872
196 RY*(4)H14 493 0.000065256 - 2.093759079
197 RY*(5)H14 494 0.000036418 - 2.417308357
198 RY*(1)H15 495 0.001272078 - 0.842757648
199 RY*(2)H15 496 0.000165094 - 1.831154568
200 RY*(3)H15 497 0.000125937 - 1.999758377
201 RY*(4)H15 498 0.000059425 - 2.232896022
202 RY*(5)H15 499 0.000042562 - 2.179380946
203 RY*(1)H16 500 0.001272078 - 0.842757648
204 RY*(2)H16 501 0.000165094 - 1.831154568
205 RY*(3)H16 502 0.000125937 - 1.999758377
206 RY*(4)H16 503 0.000059425 - 2.232896021
207 RY*(5)H16 504 0.000042562 - 2.179380947
208 RY*(1)H17 505 0.001047574 - 0.814755818
209 RY*(2)H17 506 0.000121607 - 2.199570408
210 RY*(3)H17 507 0.000110527 - 1.777031552
211 RY*(4)H17 508 0.000075205 - 2.006133483
212 RY*(5)H17 509 0.000026991 - 2.106758118
213 RY*(1)H18 510 0.001069281 - 0.688323458
214 RY*(2)H18 511 0.000120794 - 1.877488501
215 RY*(3)H18 512 0.000119233 - 1.830287513
216 RY*(4)H18 513 0.000049857 - 1.829525586
217 RY*(5)H18 514 0.000053040 - 2.601318485
218 RY*(1)H19 515 0.001069281 - 0.688323458
219 RY*(2)H19 516 0.000120794 - 1.877488501
220 RY*(3)H19 517 0.000119233 - 1.830287514
221 RY*(4)H19 518 0.000049857 - 1.829525586
222 RY*(5)H19 519 0.000053040 - 2.601318485
223 BD*(1)C1-C2 0.017403973 - 0.234875900
224 BD*(1)C1-H17 0.006866078 - 0.212493273
225 BD*(1)C1-H18 0.006792751 - 0.185014735
226 BD*(1)C1-H19 0.006792751 - 0.185014735
227 BD*(1)C2-C3 0.029232359 - 0.249446587
228 BD*(1)C2-C10 0.025917061 - 0.244050997
229 BD*(1)C3-C4 0.007993562 - 0.206431084
230 BD*(1)C3-H8 0.016720026 - 0.175650070
231 BD*(1)C3-H9 0.016720026 - 0.175650070
232 BD*(1)C4-H5 0.003759358 - 0.254099407
233 BD*(1)C4-H6 0.005868395 - 0.240180063
234 BD*(1)C4-H7 0.005868395 - 0.240180063
235 BD*(1)C10-C11 0.008333702 - 0.205986386
236 BD*(1)C10-H15 0.015847099 - 0.176542475
237 BD*(1)C10-H16 0.015847099 - 0.176542475
238 BD*(1)C11-H12 0.003881741 - 0.254598681
239 BD*(1)C11-H13 0.006104314 - 0.240531443
240 BD*(1)C11-H14 0.006104314 - 0.240531443

Quote

I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN