WebMO Job Summary

269294: C7H6O benzadehyde (MeOH), 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) SCRF=(PCM,Solvent=Methanol)
Method B3LYP
Stoichiometry C7H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -345.685017588 Hartree
Dipole Moment 4.7338 Debye
Server class (270239)
CPU time 293 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.2601327 0.17545914047
b 1.5651735 0.05220856824
c 1.2062492 0.04023614230

Partial Charges

Atom Symbol Charge
1 C -0.146216  
2 C -0.041479  
3 C -0.156563  
4 C -0.469903  
5 C 0.739557  
6 C -0.200454  
7 H 0.123478  
8 C 0.060419  
9 O -0.480835  
10 H 0.109088  
11 H 0.118208  
12 H 0.114215  
13 H 0.116375  
14 H 0.114109  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.13257
2 - 2 - -10.26988
3 - 2 - -10.19619
4 - 2 - -10.19551
5 - 2 - -10.19399
6 - 2 - -10.19292
7 - 2 - -10.18924
8 - 2 - -10.18919
9 - 2 - -1.0597
10 - 2 - -0.87929
11 - 2 - -0.78211
12 - 2 - -0.76762
13 - 2 - -0.66395
14 - 2 - -0.62634
15 - 2 - -0.58402
16 - 2 - -0.53346
17 - 2 - -0.49536
18 - 2 - -0.474
19 - 2 - -0.45025
20 - 2 - -0.44494
21 - 2 - -0.43967
22 - 2 - -0.42269
23 - 2 - -0.37831
24 - 2 - -0.3761
25 - 2 - -0.36184
26 - 2 - -0.27759
27 - 2 - -0.27649
28 - 2 - -0.2752
29 - 0 - -0.08186
30 - 0 - -0.03025
31 - 0 - 0.00519
32 - 0 - 0.01481
33 - 0 - 0.02059
34 - 0 - 0.02452
35 - 0 - 0.04423
36 - 0 - 0.04463
37 - 0 - 0.04892
38 - 0 - 0.05336
39 - 0 - 0.07602
40 - 0 - 0.07627
41 - 0 - 0.0787
42 - 0 - 0.08536
43 - 0 - 0.10308
44 - 0 - 0.1212
45 - 0 - 0.1317
46 - 0 - 0.13212
47 - 0 - 0.13487
48 - 0 - 0.13763
49 - 0 - 0.14044
50 - 0 - 0.15381
51 - 0 - 0.15699
52 - 0 - 0.16474
53 - 0 - 0.17921
54 - 0 - 0.18271
55 - 0 - 0.19349
56 - 0 - 0.19532
57 - 0 - 0.20235
58 - 0 - 0.20927
59 - 0 - 0.21188
60 - 0 - 0.224
61 - 0 - 0.2258
62 - 0 - 0.23039
63 - 0 - 0.23498
64 - 0 - 0.25177
65 - 0 - 0.25523
66 - 0 - 0.26157
67 - 0 - 0.26842
68 - 0 - 0.27998
69 - 0 - 0.29047
70 - 0 - 0.30461
71 - 0 - 0.30618
72 - 0 - 0.31625
73 - 0 - 0.32448
74 - 0 - 0.35132
75 - 0 - 0.38684
76 - 0 - 0.41846
77 - 0 - 0.44307
78 - 0 - 0.45282
79 - 0 - 0.48336
80 - 0 - 0.48817
81 - 0 - 0.50776
82 - 0 - 0.51233
83 - 0 - 0.51303
84 - 0 - 0.5193
85 - 0 - 0.52039
86 - 0 - 0.52489
87 - 0 - 0.52631
88 - 0 - 0.55759
89 - 0 - 0.57578
90 - 0 - 0.5865
91 - 0 - 0.60148
92 - 0 - 0.61205
93 - 0 - 0.62858
94 - 0 - 0.63473
95 - 0 - 0.63892
96 - 0 - 0.64338
97 - 0 - 0.66974
98 - 0 - 0.67182
99 - 0 - 0.68286
100 - 0 - 0.69592
101 - 0 - 0.71601
102 - 0 - 0.71964
103 - 0 - 0.74802
104 - 0 - 0.76059
105 - 0 - 0.76662
106 - 0 - 0.76898
107 - 0 - 0.7894
108 - 0 - 0.79867
109 - 0 - 0.8011
110 - 0 - 0.81497
111 - 0 - 0.82485
112 - 0 - 0.82802
113 - 0 - 0.83021
114 - 0 - 0.87061
115 - 0 - 0.89996
116 - 0 - 0.90819
117 - 0 - 0.94498
118 - 0 - 1.00175
119 - 0 - 1.02174
120 - 0 - 1.02279
121 - 0 - 1.04657
122 - 0 - 1.06798
123 - 0 - 1.11092
124 - 0 - 1.12083
125 - 0 - 1.13784
126 - 0 - 1.15696
127 - 0 - 1.17328
128 - 0 - 1.21021
129 - 0 - 1.22468
130 - 0 - 1.24434
131 - 0 - 1.24894
132 - 0 - 1.2642
133 - 0 - 1.30479
134 - 0 - 1.3084
135 - 0 - 1.31808
136 - 0 - 1.32
137 - 0 - 1.33052
138 - 0 - 1.36583
139 - 0 - 1.439
140 - 0 - 1.44968
141 - 0 - 1.48156
142 - 0 - 1.49608
143 - 0 - 1.52507
144 - 0 - 1.53651
145 - 0 - 1.55474
146 - 0 - 1.59052
147 - 0 - 1.60396
148 - 0 - 1.61846
149 - 0 - 1.65177
150 - 0 - 1.6721
151 - 0 - 1.71371
152 - 0 - 1.74302
153 - 0 - 1.76995
154 - 0 - 1.7819
155 - 0 - 1.85717
156 - 0 - 1.90699
157 - 0 - 1.93087
158 - 0 - 1.95857
159 - 0 - 2.05882
160 - 0 - 2.06154
161 - 0 - 2.1214
162 - 0 - 2.16699
163 - 0 - 2.22365
164 - 0 - 2.3175
165 - 0 - 2.32138
166 - 0 - 2.3555
167 - 0 - 2.47379
168 - 0 - 2.52575
169 - 0 - 2.58467
170 - 0 - 2.62281
171 - 0 - 2.64851
172 - 0 - 2.66411
173 - 0 - 2.68004
174 - 0 - 2.71674
175 - 0 - 2.72451
176 - 0 - 2.73151
177 - 0 - 2.74995
178 - 0 - 2.76341
179 - 0 - 2.82336
180 - 0 - 2.82794
181 - 0 - 2.83196
182 - 0 - 2.86678
183 - 0 - 2.87383
184 - 0 - 2.89473
185 - 0 - 2.96446
186 - 0 - 3.06789
187 - 0 - 3.06962
188 - 0 - 3.09517
189 - 0 - 3.10662
190 - 0 - 3.11531
191 - 0 - 3.13724
192 - 0 - 3.15226
193 - 0 - 3.25252
194 - 0 - 3.26194
195 - 0 - 3.27356
196 - 0 - 3.2777
197 - 0 - 3.28771
198 - 0 - 3.31172
199 - 0 - 3.31269
200 - 0 - 3.35022
201 - 0 - 3.3745
202 - 0 - 3.41044
203 - 0 - 3.42059
204 - 0 - 3.45065
205 - 0 - 3.45457
206 - 0 - 3.46969
207 - 0 - 3.53234
208 - 0 - 3.55114
209 - 0 - 3.56262
210 - 0 - 3.56759
211 - 0 - 3.57727
212 - 0 - 3.60488
213 - 0 - 3.60901
214 - 0 - 3.61491
215 - 0 - 3.67257
216 - 0 - 3.71001
217 - 0 - 3.73423
218 - 0 - 3.75081
219 - 0 - 3.75654
220 - 0 - 3.82892
221 - 0 - 3.85496
222 - 0 - 3.89398
223 - 0 - 3.8983
224 - 0 - 3.92041
225 - 0 - 3.93689
226 - 0 - 3.96014
227 - 0 - 4.01797
228 - 0 - 4.06215
229 - 0 - 4.10356
230 - 0 - 4.18548
231 - 0 - 4.52266
232 - 0 - 4.56573
233 - 0 - 4.65383
234 - 0 - 4.80442
235 - 0 - 4.90012
236 - 0 - 5.02457
237 - 0 - 5.21795
238 - 0 - 5.28592
239 - 0 - 6.02111
240 - 0 - 6.77907
241 - 0 - 6.84484
242 - 0 - 6.99887
243 - 0 - 7.20357
244 - 0 - 7.23229
245 - 0 - 23.66857
246 - 0 - 23.94119
247 - 0 - 23.99509
248 - 0 - 24.04227
249 - 0 - 24.10003
250 - 0 - 24.12875
251 - 0 - 24.15197
252 - 0 - 49.97788
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.20656  
2 C -0.16680  
3 C -0.21093  
4 C -0.15583  
5 C -0.18102  
6 C -0.15302  
7 H 0.22537  
8 C 0.44058  
9 O -0.59327  
10 H 0.12394  
11 H 0.21966  
12 H 0.22012  
13 H 0.21843  
14 H 0.21935  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999155394 - -10.042688671
2 C1 Val(2S) 0.956063057 - -0.181576142
3 C1 Ryd(3S) 0.001300594 - 1.225935425
4 C1 Ryd(4S) 0.000098252 - 1.371203490
5 C1 Ryd(5S) 0.000004402 - 20.825020209
6 C1 Val(2p) 1.128066231 - -0.067044800
7 C1 Ryd(4p) 0.005958650 - 0.975760019
8 C1 Ryd(3p) 0.000286474 - 0.389890884
9 C1 Ryd(5p) 0.000118716 - 3.439166512
10 C1 Val(2p) 1.114190872 - -0.064393064
11 C1 Ryd(4p) 0.005516721 - 0.968784388
12 C1 Ryd(3p) 0.000318480 - 0.424038349
13 C1 Ryd(5p) 0.000151809 - 3.427969879
14 C1 Val(2p) 0.989186722 - -0.122429724
15 C1 Ryd(4p) 0.000954019 - 0.506532247
16 C1 Ryd(3p) 0.000281150 - 0.318476073
17 C1 Ryd(5p) 0.000024301 - 2.727477151
18 C1 Ryd(3d) 0.000723634 - 2.273039650
19 C1 Ryd(4d) 0.000844767 - 3.545840547
20 C1 Ryd(3d) 0.000292450 - 1.433772484
21 C1 Ryd(4d) 0.000058709 - 2.913886227
22 C1 Ryd(3d) 0.000277186 - 1.448591071
23 C1 Ryd(4d) 0.000082156 - 2.931379422
24 C1 Ryd(3d) 0.000844130 - 2.117132943
25 C1 Ryd(4d) 0.000369730 - 3.477185675
26 C1 Ryd(3d) 0.001297753 - 1.868971470
27 C1 Ryd(4d) 0.000092118 - 3.212369202
28 C2 Cor(1S) 1.999158418 - -10.047447312
29 C2 Val(2S) 0.960212206 - -0.186218411
30 C2 Ryd(3S) 0.001218910 - 0.993013920
31 C2 Ryd(4S) 0.000102361 - 1.500177222
32 C2 Ryd(5S) 0.000006904 - 21.081064201
33 C2 Val(2p) 1.063813654 - -0.061744628
34 C2 Ryd(4p) 0.004517884 - 0.798364547
35 C2 Ryd(3p) 0.000472083 - 0.475987213
36 C2 Ryd(5p) 0.000192065 - 3.443385177
37 C2 Val(2p) 1.173497046 - -0.068018263
38 C2 Ryd(4p) 0.006916422 - 1.052362888
39 C2 Ryd(3p) 0.000241335 - 0.391960989
40 C2 Ryd(5p) 0.000054269 - 3.465357817
41 C2 Val(2p) 0.950262109 - -0.122884029
42 C2 Ryd(4p) 0.000896331 - 0.506069115
43 C2 Ryd(3p) 0.000261965 - 0.320915098
44 C2 Ryd(5p) 0.000020091 - 2.719231276
45 C2 Ryd(3d) 0.000828650 - 2.098936842
46 C2 Ryd(4d) 0.000445683 - 3.457026091
47 C2 Ryd(3d) 0.000192102 - 1.495574121
48 C2 Ryd(4d) 0.000119047 - 2.957852339
49 C2 Ryd(3d) 0.000395027 - 1.397631306
50 C2 Ryd(4d) 0.000035576 - 2.856458081
51 C2 Ryd(3d) 0.000826223 - 2.238586314
52 C2 Ryd(4d) 0.000748201 - 3.517762995
53 C2 Ryd(3d) 0.001277375 - 1.855446112
54 C2 Ryd(4d) 0.000088334 - 3.190751123
55 C3 Cor(1S) 1.999152734 - -10.042359584
56 C3 Val(2S) 0.955134580 - -0.181194679
57 C3 Ryd(3S) 0.001361461 - 1.186073224
58 C3 Ryd(4S) 0.000094439 - 1.225854997
59 C3 Ryd(5S) 0.000003250 - 21.029901558
60 C3 Val(2p) 1.170939869 - -0.069780838
61 C3 Ryd(4p) 0.006969946 - 1.092880324
62 C3 Ryd(3p) 0.000237266 - 0.326228845
63 C3 Ryd(5p) 0.000074816 - 3.439998186
64 C3 Val(2p) 1.072545140 - -0.063952881
65 C3 Ryd(4p) 0.004819384 - 0.840250599
66 C3 Ryd(3p) 0.000344950 - 0.485238686
67 C3 Ryd(5p) 0.000191943 - 3.400781424
68 C3 Val(2p) 0.992881444 - -0.122690481
69 C3 Ryd(4p) 0.001048156 - 0.505798540
70 C3 Ryd(3p) 0.000272993 - 0.311093396
71 C3 Ryd(5p) 0.000022579 - 2.733109355
72 C3 Ryd(3d) 0.000784225 - 2.163027316
73 C3 Ryd(4d) 0.000510678 - 3.476926934
74 C3 Ryd(3d) 0.000377807 - 1.420881808
75 C3 Ryd(4d) 0.000033911 - 2.853875155
76 C3 Ryd(3d) 0.000145869 - 1.504428282
77 C3 Ryd(4d) 0.000131160 - 2.939787358
78 C3 Ryd(3d) 0.000757458 - 2.223264286
79 C3 Ryd(4d) 0.000690144 - 3.501338204
80 C3 Ryd(3d) 0.001306561 - 1.880763824
81 C3 Ryd(4d) 0.000098084 - 3.187760075
82 C4 Cor(1S) 1.999078835 - -10.046544678
83 C4 Val(2S) 0.947005282 - -0.178184396
84 C4 Ryd(4S) 0.001107423 - 1.111501986
85 C4 Ryd(3S) 0.000094013 - 0.695464106
86 C4 Ryd(5S) 0.000015119 - 21.741967215
87 C4 Val(2p) 1.118448484 - -0.064363843
88 C4 Ryd(4p) 0.005058580 - 0.939793139
89 C4 Ryd(3p) 0.000379663 - 0.530122469
90 C4 Ryd(5p) 0.000135460 - 3.467061660
91 C4 Val(2p) 1.119781753 - -0.070231314
92 C4 Ryd(4p) 0.005439470 - 1.012934447
93 C4 Ryd(3p) 0.000321754 - 0.410074312
94 C4 Ryd(5p) 0.000148725 - 3.524395816
95 C4 Val(2p) 0.952467048 - -0.125021434
96 C4 Ryd(4p) 0.000952667 - 0.500139535
97 C4 Ryd(3p) 0.000420966 - 0.309757994
98 C4 Ryd(5p) 0.000025864 - 2.772472378
99 C4 Ryd(3d) 0.000809176 - 2.251444106
100 C4 Ryd(4d) 0.000825348 - 3.582222620
101 C4 Ryd(3d) 0.000306128 - 1.462709415
102 C4 Ryd(4d) 0.000072222 - 2.907817973
103 C4 Ryd(3d) 0.000315094 - 1.462798165
104 C4 Ryd(4d) 0.000083643 - 2.899804385
105 C4 Ryd(3d) 0.000869817 - 2.115610123
106 C4 Ryd(4d) 0.000305389 - 3.485060306
107 C4 Ryd(3d) 0.001281171 - 1.894043715
108 C4 Ryd(4d) 0.000083685 - 3.228882350
109 C5 Cor(1S) 1.998959563 - -10.051390392
110 C5 Val(2S) 0.916187758 - -0.163695054
111 C5 Ryd(3S) 0.001130928 - 0.969944153
112 C5 Ryd(4S) 0.000087641 - 2.693377374
113 C5 Ryd(5S) 0.000008299 - 19.914230031
114 C5 Val(2p) 1.104857454 - -0.080644121
115 C5 Ryd(4p) 0.005301334 - 1.226969220
116 C5 Ryd(3p) 0.000245037 - 0.510247355
117 C5 Ryd(5p) 0.000159260 - 3.523410505
118 C5 Val(2p) 1.090482574 - -0.088046113
119 C5 Ryd(4p) 0.005986666 - 1.404774174
120 C5 Ryd(3p) 0.000112112 - 0.578802959
121 C5 Ryd(5p) 0.000131337 - 3.435187411
122 C5 Val(2p) 1.051152898 - -0.125904838
123 C5 Ryd(4p) 0.000800473 - 0.566090183
124 C5 Ryd(3p) 0.000251783 - 0.367098586
125 C5 Ryd(5p) 0.000021665 - 2.734054841
126 C5 Ryd(3d) 0.000682856 - 1.933021998
127 C5 Ryd(4d) 0.000763345 - 3.739885053
128 C5 Ryd(3d) 0.000251693 - 1.133743133
129 C5 Ryd(4d) 0.000196542 - 3.313734069
130 C5 Ryd(3d) 0.000229102 - 1.071992675
131 C5 Ryd(4d) 0.000168764 - 3.305804362
132 C5 Ryd(3d) 0.000917841 - 2.149654033
133 C5 Ryd(4d) 0.000838040 - 3.706204672
134 C5 Ryd(3d) 0.001048755 - 1.626768419
135 C5 Ryd(4d) 0.000047895 - 3.489311499
136 C6 Cor(1S) 1.999060456 - -10.043129649
137 C6 Val(2S) 0.947039016 - -0.173314989
138 C6 Ryd(4S) 0.001367023 - 1.062249117
139 C6 Ryd(3S) 0.000081054 - 0.813321803
140 C6 Ryd(5S) 0.000014512 - 21.757133165
141 C6 Val(2p) 1.168127515 - -0.066252883
142 C6 Ryd(4p) 0.006184055 - 1.081172360
143 C6 Ryd(3p) 0.000381662 - 0.414471511
144 C6 Ryd(5p) 0.000075505 - 3.468823709
145 C6 Val(2p) 1.074867550 - -0.061938197
146 C6 Ryd(4p) 0.005044755 - 0.955352603
147 C6 Ryd(3p) 0.000427516 - 0.537593055
148 C6 Ryd(5p) 0.000205418 - 3.467143754
149 C6 Val(2p) 0.943870522 - -0.121269942
150 C6 Ryd(4p) 0.000839765 - 0.514957616
151 C6 Ryd(3p) 0.000417537 - 0.302146111
152 C6 Ryd(5p) 0.000015426 - 2.772286537
153 C6 Ryd(3d) 0.000942690 - 2.134956929
154 C6 Ryd(4d) 0.000575926 - 3.552250131
155 C6 Ryd(3d) 0.000394044 - 1.394672163
156 C6 Ryd(4d) 0.000058735 - 2.901913781
157 C6 Ryd(3d) 0.000230695 - 1.462709970
158 C6 Ryd(4d) 0.000131513 - 2.975600805
159 C6 Ryd(3d) 0.000762509 - 2.218541772
160 C6 Ryd(4d) 0.000582956 - 3.573919297
161 C6 Ryd(3d) 0.001251595 - 1.881930134
162 C6 Ryd(4d) 0.000068499 - 3.256511012
163 H7 Val(1S) 0.772577607 - 0.051217836
164 H7 Ryd(2S) 0.001215357 - 1.304840436
165 H7 Ryd(3S) 0.000149436 - 1.690865271
166 H7 Ryd(2p) 0.000394917 - 2.874661244
167 H7 Ryd(2p) 0.000107854 - 2.619622233
168 H7 Ryd(2p) 0.000189384 - 1.925164522
169 C8 Cor(1S) 1.999348989 - -10.144527019
170 C8 Val(2S) 0.916343117 - -0.202756840
171 C8 Ryd(3S) 0.008976414 - 0.835291749
172 C8 Ryd(4S) 0.000104328 - 1.406601291
173 C8 Ryd(5S) 0.000032184 - 21.621486666
174 C8 Val(2p) 0.903777787 - -0.046968422
175 C8 Ryd(4p) 0.011827371 - 1.327215366
176 C8 Ryd(3p) 0.000365695 - 0.730764733
177 C8 Ryd(5p) 0.000163410 - 2.492693047
178 C8 Val(2p) 1.003865735 - -0.056912529
179 C8 Ryd(4p) 0.005037705 - 1.156626124
180 C8 Ryd(3p) 0.000386683 - 0.550155141
181 C8 Ryd(5p) 0.000166778 - 2.184667517
182 C8 Val(2p) 0.702734059 - -0.131564398
183 C8 Ryd(4p) 0.000623655 - 0.735985600
184 C8 Ryd(3p) 0.000603553 - 0.395220124
185 C8 Ryd(5p) 0.000075054 - 2.304219643
186 C8 Ryd(4d) 0.001406319 - 3.519810124
187 C8 Ryd(3d) 0.000073223 - 3.002219264
188 C8 Ryd(4d) 0.000747261 - 2.895172671
189 C8 Ryd(3d) 0.000038528 - 2.044888223
190 C8 Ryd(4d) 0.000556666 - 2.723682719
191 C8 Ryd(3d) 0.000134809 - 2.018541260
192 C8 Ryd(4d) 0.001572728 - 3.389991614
193 C8 Ryd(3d) 0.000050487 - 2.864905637
194 C8 Ryd(4d) 0.000271959 - 2.990391373
195 C8 Ryd(3d) 0.000133820 - 2.628609706
196 O9 Cor(1S) 1.999767732 - -18.877961815
197 O9 Val(2S) 1.703215665 - -0.908986326
198 O9 Ryd(3S) 0.001868452 - 1.048840815
199 O9 Ryd(4S) 0.000201138 - 1.482157630
200 O9 Ryd(5S) 0.000000295 - 49.536019046
201 O9 Val(2p) 1.632824016 - -0.315451246
202 O9 Ryd(3p) 0.001093541 - 0.628031262
203 O9 Ryd(4p) 0.000153631 - 1.275628013
204 O9 Ryd(5p) 0.000071469 - 5.169382498
205 O9 Val(2p) 1.835791795 - -0.292234842
206 O9 Ryd(3p) 0.004153910 - 0.739255272
207 O9 Ryd(4p) 0.000043588 - 1.110395089
208 O9 Ryd(5p) 0.000020821 - 5.018940909
209 O9 Val(2p) 1.395985561 - -0.271854757
210 O9 Ryd(3p) 0.000757780 - 0.483952046
211 O9 Ryd(4p) 0.000013055 - 1.028879773
212 O9 Ryd(5p) 0.000012091 - 4.812945498
213 O9 Ryd(3d) 0.005264929 - 1.939813709
214 O9 Ryd(4d) 0.000045783 - 6.975787400
215 O9 Ryd(3d) 0.003949642 - 1.558383264
216 O9 Ryd(4d) 0.000025587 - 6.812665834
217 O9 Ryd(3d) 0.000800723 - 1.489921013
218 O9 Ryd(4d) 0.000000952 - 6.726264106
219 O9 Ryd(3d) 0.005192430 - 1.836431207
220 O9 Ryd(4d) 0.000072984 - 6.950771332
221 O9 Ryd(3d) 0.001938474 - 1.710882884
222 O9 Ryd(4d) 0.000007118 - 6.841133000
223 H10 Val(1S) 0.873103904 - -0.021116273
224 H10 Ryd(2S) 0.001987933 - 0.540367501
225 H10 Ryd(3S) 0.000137645 - 2.165903085
226 H10 Ryd(2p) 0.000382384 - 2.612238658
227 H10 Ryd(2p) 0.000383833 - 2.359117620
228 H10 Ryd(2p) 0.000067487 - 1.700763171
229 H11 Val(1S) 0.778675067 - 0.043390555
230 H11 Ryd(2S) 0.000851047 - 1.423348808
231 H11 Ryd(3S) 0.000161022 - 1.585846073
232 H11 Ryd(2p) 0.000271902 - 2.767035080
233 H11 Ryd(2p) 0.000194336 - 2.714391782
234 H11 Ryd(2p) 0.000191275 - 1.916775069
235 H12 Val(1S) 0.778549875 - 0.047730798
236 H12 Ryd(2S) 0.000543098 - 1.078653047
237 H12 Ryd(3S) 0.000152425 - 1.956230068
238 H12 Ryd(2p) 0.000363921 - 2.852291746
239 H12 Ryd(2p) 0.000082539 - 2.586486374
240 H12 Ryd(2p) 0.000192835 - 1.912723697
241 H13 Val(1S) 0.780417815 - 0.047468975
242 H13 Ryd(2S) 0.000368991 - 1.027012221
243 H13 Ryd(3S) 0.000152208 - 2.015580297
244 H13 Ryd(2p) 0.000064269 - 2.559665686
245 H13 Ryd(2p) 0.000387503 - 2.869810455
246 H13 Ryd(2p) 0.000181011 - 1.907159731
247 H14 Val(1S) 0.779319737 - 0.048080052
248 H14 Ryd(2S) 0.000531769 - 1.088340136
249 H14 Ryd(3S) 0.000154649 - 1.958164317
250 H14 Ryd(2p) 0.000249011 - 2.736412588
251 H14 Ryd(2p) 0.000200662 - 2.706956299
252 H14 Ryd(2p) 0.000191383 - 1.912275713

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.40%)p1.82(64.49%)d0.00(0.11%) 0.999230354 - -0.078811425
2 BD(1)C2(C1) 2s(35.57%)p1.81(64.32%)d0.00(0.11%) 0.996886905 - -0.077933072
3 BD(1)C1(C6) 1s(35.75%)p1.79(64.14%)d0.00(0.11%) 0.992842892 - -0.071981792
4 BD(1)C6(C1) 6s(36.10%)p1.77(63.79%)d0.00(0.11%) 1.001145096 - -0.074467700
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.990125858 - -0.123395522
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.944653224 - -0.121766031
7 BD(1)C1(H14) 1s(28.75%)p2.48(71.21%)d0.00(0.05%) 1.213771399 - -0.143745918
8 BD(1)H14(C1) 14s(99.96%)p0.00(0.04%) 0.779666232 - 0.050215396
9 BD(1)C2(C3) 2s(35.73%)p1.80(64.16%)d0.00(0.11%) 0.995963848 - -0.076120634
10 BD(1)C3(C2) 3s(35.54%)p1.81(64.35%)d0.00(0.11%) 0.999842351 - -0.077633602
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.951128961 - -0.123622905
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.993805054 - -0.123621710
13 BD(1)C2(H13) 2s(28.58%)p2.50(71.37%)d0.00(0.05%) 1.212057563 - -0.143626277
14 BD(1)H13(C2) 13s(99.96%)p0.00(0.04%) 0.780766670 - 0.049450159
15 BD(1)C3(C4) 3s(35.52%)p1.81(64.37%)d0.00(0.11%) 0.991997607 - -0.074098305
16 BD(1)C4(C3) 4s(35.97%)p1.78(63.92%)d0.00(0.11%) 1.002080376 - -0.079670419
17 BD(1)C3(H12) 3s(28.83%)p2.47(71.12%)d0.00(0.05%) 1.214439125 - -0.144629308
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.778896523 - 0.049856107
19 BD(1)C4(C5) 4s(35.23%)p1.84(64.67%)d0.00(0.11%) 0.975200452 - -0.067080870
20 BD(1)C5(C4) 5s(34.67%)p1.88(65.25%)d0.00(0.07%) 1.022030244 - -0.090552704
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.953303572 - -0.125408158
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.051576229 - -0.126342116
23 BD(1)C4(H11) 4s(28.67%)p2.49(71.28%)d0.00(0.05%) 1.214057377 - -0.148331542
24 BD(1)H11(C4) 11s(99.96%)p0.00(0.04%) 0.779031776 - 0.046173055
25 BD(1)C5(C6) 5s(34.93%)p1.86(65.00%)d0.00(0.07%) 1.024545477 - -0.092270047
26 BD(1)C6(C5) 6s(34.82%)p1.87(65.07%)d0.00(0.11%) 0.974629169 - -0.063857264
27 BD(1)C5(C8) 5s(30.29%)p2.30(69.65%)d0.00(0.06%) 1.067673289 - -0.138403477
28 BD(1)C8(C5) 8s(38.20%)p1.62(61.76%)d0.00(0.05%) 0.970958702 - -0.102572815
29 BD(1)C6(H7) 6s(28.96%)p2.45(71.00%)d0.00(0.04%) 1.220375771 - -0.145743227
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.772939510 - 0.054053731
31 BD(1)C8(O9) 8s(31.94%)p2.13(67.95%)d0.00(0.11%) 0.691424107 - 0.006607579
32 BD(1)O9(C8) 9s(41.60%)p1.39(57.92%)d0.01(0.47%) 1.308364676 - -0.507084983
33 BD(2)C8(O9) 8s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.704189702 - -0.131853213
34 BD(2)O9(C8) 9s(0.00%)p1.00(99.67%)d0.00(0.33%) 1.400786359 - -0.273640713
35 BD(1)C8(H10) 8s(30.22%)p2.31(69.72%)d0.00(0.06%) 1.173489558 - -0.174076251
36 BD(1)H10(C8) 10s(99.94%)p0.00(0.06%) 0.873637950 - -0.015938607
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999157778 - -10.042939236
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999160665 - -10.047713615
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999155257 - -10.042605176
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999081449 - -10.046830937
41 CR(1)C5 s(100.00%) 1.998960367 - -10.051491911
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999062949 - -10.043400717
43 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999349754 - -10.144523951
44 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999766410 - -18.879053184
45 LP(1)O9 s(58.41%)p0.71(41.52%)d0.00(0.08%) 1.985479940 - -0.717692217
46 LP(2)O9 s(0.02%)p99.99(99.75%)d14.65(0.24%) 1.892601962 - -0.288049569
47 RY*(1)C1 s(0.16%)p99.99(89.57%)d66.01(10.28%) 0.006412343 - 1.253191224
48 RY*(2)C1 s(0.11%)p99.99(99.60%)d2.51(0.29%) 0.002225546 - 1.327013036
49 RY*(3)C1 s(0.00%)p1.00(76.41%)d0.31(23.59%) 0.000711099 - 0.474219961
50 RY*(4)C1 s(53.76%)p0.16(8.41%)d0.70(37.83%) 0.000717245 - 1.763310734
51 RY*(5)C1 s(3.38%)p13.26(44.80%)d15.34(51.82%) 0.000564342 - 1.800321291
52 RY*(6)C1 s(0.00%)p1.00(0.95%)d99.99(99.05%) 0.000310132 - 2.897190645
53 RY*(7)C1 s(47.18%)p0.26(12.48%)d0.85(40.33%) 0.000193789 - 2.145790777
54 RY*(8)C1 s(27.72%)p0.11(3.13%)d2.49(69.15%) 0.000112604 - 1.662205720
55 RY*(9)C1 s(26.79%)p0.81(21.77%)d1.92(51.44%) 0.000080408 - 1.544414008
56 RY*(10)C1 s(1.35%)p33.24(44.79%)d39.96(53.86%) 0.000041825 - 3.249730393
57 RY*(11)C1 s(4.95%)p15.25(75.51%)d3.95(19.54%) 0.000012421 - 2.754032480
58 RY*(12)C1 s(0.00%)p1.00(99.57%)d0.00(0.43%) 0.000001671 - 2.772939143
59 RY*(13)C1 s(98.97%)p0.00(0.40%)d0.01(0.63%) 0.000003093 - 20.658323869
60 RY*(14)C1 s(20.74%)p0.71(14.74%)d3.11(64.52%) 0.000008735 - 2.798938793
61 RY*(15)C1 s(0.00%)p1.00(21.58%)d3.63(78.42%) 0.000003036 - 1.246601998
62 RY*(16)C1 s(3.69%)p15.70(57.98%)d10.38(38.33%) 0.000010648 - 1.406266440
63 RY*(17)C1 s(3.42%)p20.71(70.76%)d7.55(25.82%) 0.000008835 - 1.567568570
64 RY*(18)C1 s(0.00%)p1.00(2.08%)d46.97(97.92%) 0.000004391 - 2.363298113
65 RY*(19)C1 s(5.84%)p9.23(53.94%)d6.89(40.22%) 0.000004627 - 2.169231338
66 RY*(20)C1 s(0.00%)p1.00(98.78%)d0.01(1.22%) 0.000000060 - 0.386882110
67 RY*(21)C1 s(0.00%)p1.00(0.66%)d99.99(99.34%) 0.000000445 - 2.139948503
68 RY*(22)C1 s(2.04%)p1.12(2.29%)d46.80(95.67%) 0.000002901 - 3.423745665
69 RY*(1)C2 s(1.38%)p65.49(90.08%)d6.21(8.55%) 0.006441110 - 1.243207732
70 RY*(2)C2 s(0.00%)p1.00(99.56%)d0.00(0.44%) 0.002156727 - 1.324999803
71 RY*(3)C2 s(41.55%)p0.07(2.95%)d1.34(55.50%) 0.000781822 - 1.707144778
72 RY*(4)C2 s(0.44%)p99.99(52.09%)d99.99(47.47%) 0.000719786 - 1.325698920
73 RY*(5)C2 s(0.00%)p1.00(75.28%)d0.33(24.72%) 0.000688961 - 0.466291038
74 RY*(6)C2 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000363967 - 2.971972538
75 RY*(7)C2 s(65.13%)p0.14(9.20%)d0.39(25.68%) 0.000173443 - 2.223886888
76 RY*(8)C2 s(34.85%)p0.13(4.36%)d1.74(60.78%) 0.000123309 - 1.384057121
77 RY*(9)C2 s(18.50%)p3.03(56.05%)d1.38(25.45%) 0.000048317 - 2.446078996
78 RY*(10)C2 s(0.50%)p99.99(79.50%)d39.64(20.00%) 0.000057808 - 2.755108671
79 RY*(11)C2 s(6.52%)p3.43(22.34%)d10.91(71.13%) 0.000012119 - 3.031349225
80 RY*(12)C2 s(11.98%)p2.47(29.65%)d4.87(58.37%) 0.000010328 - 2.202705521
81 RY*(13)C2 s(4.57%)p9.42(43.03%)d11.47(52.40%) 0.000006003 - 1.945412705
82 RY*(14)C2 s(86.80%)p0.14(12.14%)d0.01(1.05%) 0.000000905 - 18.699648648
83 RY*(15)C2 s(7.89%)p10.13(79.86%)d1.55(12.26%) 0.000004952 - 3.324199250
84 RY*(16)C2 s(0.00%)p1.00(0.36%)d99.99(99.64%) 0.000000003 - 1.482601920
85 RY*(17)C2 s(0.00%)p1.00(22.07%)d3.53(77.93%) 0.000000000 - 1.280935863
86 RY*(18)C2 s(0.00%)p1.00(3.07%)d31.53(96.93%) 0.000000005 - 2.927014506
87 RY*(19)C2 s(18.67%)p0.89(16.69%)d3.46(64.63%) 0.000008893 - 2.529891254
88 RY*(20)C2 s(0.00%)p1.00(99.42%)d0.01(0.58%) 0.000000341 - 0.362925334
89 RY*(21)C2 s(0.00%)p1.00(99.66%)d0.00(0.34%) 0.000000008 - 2.762729012
90 RY*(22)C2 s(1.33%)p1.99(2.65%)d72.27(96.02%) 0.000003518 - 3.398758924
91 RY*(1)C3 s(0.19%)p99.99(90.26%)d50.18(9.55%) 0.006564371 - 1.248615626
92 RY*(2)C3 s(0.31%)p99.99(99.43%)d0.87(0.26%) 0.002262093 - 1.300287333
93 RY*(3)C3 s(0.00%)p1.00(79.55%)d0.26(20.45%) 0.000788083 - 0.442539136
94 RY*(4)C3 s(61.22%)p0.09(5.61%)d0.54(33.17%) 0.000687899 - 1.768187502
95 RY*(5)C3 s(0.69%)p63.33(43.89%)d79.96(55.42%) 0.000571727 - 1.796868043
96 RY*(6)C3 s(0.00%)p1.00(3.03%)d31.96(96.97%) 0.000319893 - 3.053294855
97 RY*(7)C3 s(40.50%)p0.27(10.95%)d1.20(48.56%) 0.000183197 - 1.954763257
98 RY*(8)C3 s(8.63%)p1.02(8.82%)d9.56(82.55%) 0.000114316 - 1.742956776
99 RY*(9)C3 s(48.37%)p0.37(18.07%)d0.69(33.56%) 0.000093820 - 1.505316365
100 RY*(10)C3 s(0.87%)p64.46(56.17%)d49.30(42.96%) 0.000042663 - 3.231810483
101 RY*(11)C3 s(5.80%)p7.99(46.33%)d8.26(47.88%) 0.000012436 - 3.213068259
102 RY*(12)C3 s(6.08%)p6.29(38.22%)d9.16(55.70%) 0.000010887 - 2.640221518
103 RY*(13)C3 s(23.04%)p0.93(21.39%)d2.41(55.57%) 0.000019088 - 3.040918149
104 RY*(14)C3 s(88.60%)p0.06(4.94%)d0.07(6.46%) 0.000000799 - 18.937280916
105 RY*(15)C3 s(0.00%)p1.00(15.89%)d5.29(84.11%) 0.000000152 - 1.514641710
106 RY*(16)C3 s(0.00%)p1.00(2.91%)d33.32(97.09%) 0.000000205 - 2.843677688
107 RY*(17)C3 s(0.00%)p1.00(0.97%)d99.99(99.03%) 0.000000006 - 1.229318981
108 RY*(18)C3 s(0.00%)p1.00(97.96%)d0.02(2.04%) 0.000000201 - 0.406455428
109 RY*(19)C3 s(0.00%)p1.00(99.72%)d0.00(0.28%) 0.000000325 - 2.779977324
110 RY*(20)C3 s(10.81%)p7.14(77.12%)d1.12(12.07%) 0.000006915 - 3.091924756
111 RY*(21)C3 s(4.57%)p16.01(73.17%)d4.87(22.26%) 0.000009470 - 0.605216713
112 RY*(22)C3 s(0.44%)p13.28(5.79%)d99.99(93.78%) 0.000002905 - 3.364531197
113 RY*(1)C4 s(0.39%)p99.99(92.30%)d18.67(7.31%) 0.006413395 - 1.301149441
114 RY*(2)C4 s(0.19%)p99.99(96.70%)d16.06(3.11%) 0.002222366 - 0.989755134
115 RY*(3)C4 s(44.19%)p0.10(4.24%)d1.17(51.56%) 0.000936894 - 1.814683074
116 RY*(4)C4 s(0.00%)p1.00(81.30%)d0.23(18.70%) 0.000821780 - 0.441118437
117 RY*(5)C4 s(6.44%)p7.77(50.03%)d6.76(43.53%) 0.000583026 - 2.038539996
118 RY*(6)C4 s(0.00%)p1.00(1.22%)d80.79(98.78%) 0.000440500 - 2.681924692
119 RY*(7)C4 s(10.91%)p3.93(42.89%)d4.23(46.20%) 0.000215933 - 2.437379539
120 RY*(8)C4 s(30.56%)p0.57(17.55%)d1.70(51.89%) 0.000158222 - 1.817502007
121 RY*(9)C4 s(20.87%)p2.02(42.07%)d1.78(37.06%) 0.000090843 - 2.516656141
122 RY*(10)C4 s(0.00%)p1.00(26.36%)d2.79(73.64%) 0.000077780 - 1.013415740
123 RY*(11)C4 s(38.03%)p0.58(22.09%)d1.05(39.88%) 0.000057812 - 1.836419680
124 RY*(12)C4 s(12.57%)p2.64(33.24%)d4.31(54.19%) 0.000038813 - 2.120926974
125 RY*(13)C4 s(2.46%)p17.07(42.01%)d22.57(55.53%) 0.000020330 - 2.978434347
126 RY*(14)C4 s(17.88%)p3.02(53.99%)d1.57(28.13%) 0.000013868 - 1.496771741
127 RY*(15)C4 s(89.81%)p0.04(3.66%)d0.07(6.53%) 0.000003250 - 18.953603658
128 RY*(16)C4 s(0.00%)p1.00(1.19%)d83.29(98.81%) 0.000000000 - 2.331666608
129 RY*(17)C4 s(0.00%)p1.00(93.04%)d0.07(6.96%) -0.000000000 - 0.357337946
130 RY*(18)C4 s(0.00%)p1.00(0.63%)d99.99(99.37%) 0.000000000 - 2.684156351
131 RY*(19)C4 s(0.00%)p1.00(96.30%)d0.04(3.70%) -0.000000000 - 2.806266794
132 RY*(20)C4 s(13.41%)p5.79(77.70%)d0.66(8.88%) 0.000009235 - 2.951437665
133 RY*(21)C4 s(8.57%)p2.50(21.41%)d8.17(70.01%) 0.000003720 - 2.886178480
134 RY*(22)C4 s(3.84%)p0.06(0.24%)d25.00(95.92%) 0.000001788 - 3.833730032
135 RY*(1)C5 s(2.76%)p33.13(91.59%)d2.04(5.64%) 0.007764676 - 1.382306413
136 RY*(2)C5 s(0.18%)p99.99(91.52%)d46.58(8.30%) 0.003890105 - 1.424397967
137 RY*(3)C5 s(61.16%)p0.11(6.49%)d0.53(32.35%) 0.001093810 - 1.387007428
138 RY*(4)C5 s(0.00%)p1.00(77.69%)d0.29(22.31%) 0.000815064 - 0.667480904
139 RY*(5)C5 s(3.00%)p3.02(9.06%)d29.32(87.94%) 0.000772138 - 2.335255120
140 RY*(6)C5 s(18.63%)p1.60(29.79%)d2.77(51.59%) 0.000606132 - 2.632393883
141 RY*(7)C5 s(0.00%)p1.00(0.84%)d99.99(99.16%) 0.000464038 - 2.538304907
142 RY*(8)C5 s(0.00%)p1.00(12.89%)d6.76(87.11%) 0.000217589 - 2.202950974
143 RY*(9)C5 s(15.17%)p3.02(45.75%)d2.58(39.08%) 0.000221393 - 1.730296716
144 RY*(10)C5 s(21.21%)p0.37(7.88%)d3.34(70.90%) 0.000118736 - 3.774452873
145 RY*(11)C5 s(4.23%)p9.87(41.74%)d12.78(54.03%) 0.000092087 - 2.812798289
146 RY*(12)C5 s(3.98%)p17.36(69.11%)d6.76(26.91%) 0.000063679 - 2.282895173
147 RY*(13)C5 s(43.98%)p0.45(19.86%)d0.82(36.16%) 0.000055740 - 1.872459863
148 RY*(14)C5 s(4.08%)p8.70(35.49%)d14.82(60.43%) 0.000031255 - 3.236134431
149 RY*(15)C5 s(11.13%)p6.27(69.82%)d1.71(19.05%) 0.000024076 - 2.446652772
150 RY*(16)C5 s(0.00%)p1.00(31.13%)d2.21(68.87%) -0.000000000 - 1.161367951
151 RY*(17)C5 s(0.00%)p1.00(99.65%)d0.00(0.35%) -0.000000000 - 2.786513605
152 RY*(18)C5 s(0.00%)p1.00(18.53%)d4.40(81.47%) -0.000000000 - 2.210246987
153 RY*(19)C5 s(92.81%)p0.04(3.57%)d0.04(3.61%) 0.000000874 - 19.271495672
154 RY*(20)C5 s(11.93%)p6.48(77.35%)d0.90(10.71%) 0.000003540 - 0.859985765
155 RY*(21)C5 s(0.00%)p1.00(59.29%)d0.69(40.71%) -0.000000000 - 0.926089798
156 RY*(22)C5 s(5.85%)p0.18(1.06%)d15.92(93.09%) 0.000001080 - 3.442198951
157 RY*(1)C6 s(0.15%)p99.99(92.34%)d49.11(7.51%) 0.006493785 - 1.336028212
158 RY*(2)C6 s(0.56%)p99.99(95.91%)d6.37(3.54%) 0.003038463 - 1.027589280
159 RY*(3)C6 s(56.73%)p0.12(6.71%)d0.64(36.56%) 0.000898482 - 1.657539781
160 RY*(4)C6 s(0.00%)p1.00(74.75%)d0.34(25.25%) 0.000864730 - 0.584115118
161 RY*(5)C6 s(1.87%)p26.28(49.22%)d26.11(48.91%) 0.000590800 - 2.090769255
162 RY*(6)C6 s(0.00%)p1.00(1.27%)d77.59(98.73%) 0.000368109 - 2.652933816
163 RY*(7)C6 s(21.33%)p0.29(6.11%)d3.40(72.56%) 0.000295085 - 1.736070909
164 RY*(8)C6 s(3.08%)p30.08(92.68%)d1.38(4.24%) 0.000227909 - 1.218486392
165 RY*(9)C6 s(27.89%)p0.99(27.68%)d1.59(44.43%) 0.000154389 - 2.077406215
166 RY*(10)C6 s(0.00%)p1.00(57.84%)d0.73(42.16%) 0.000072173 - 1.115389132
167 RY*(11)C6 s(29.18%)p0.99(28.78%)d1.44(42.05%) 0.000045746 - 2.293760609
168 RY*(12)C6 s(28.37%)p1.41(40.08%)d1.11(31.55%) 0.000050464 - 3.519039466
169 RY*(13)C6 s(6.37%)p3.13(19.90%)d11.58(73.73%) 0.000021384 - 1.751856961
170 RY*(14)C6 s(20.00%)p0.37(7.47%)d3.63(72.53%) 0.000014417 - 3.521499669
171 RY*(15)C6 s(0.00%)p1.00(46.04%)d1.17(53.96%) -0.000000000 - 0.838928721
172 RY*(16)C6 s(0.00%)p1.00(13.19%)d6.58(86.81%) -0.000000000 - 2.934895566
173 RY*(17)C6 s(7.75%)p6.06(46.96%)d5.84(45.29%) 0.000007789 - 3.790608841
174 RY*(18)C6 s(0.00%)p1.00(7.31%)d12.68(92.69%) -0.000000000 - 1.396051820
175 RY*(19)C6 s(0.00%)p1.00(99.64%)d0.00(0.36%) -0.000000000 - 2.802468901
176 RY*(20)C6 s(81.11%)p0.12(9.62%)d0.11(9.26%) 0.000001365 - 17.595846716
177 RY*(21)C6 s(13.22%)p5.76(76.22%)d0.80(10.56%) 0.000005855 - 3.007545693
178 RY*(22)C6 s(2.51%)p0.19(0.47%)d38.72(97.02%) 0.000001292 - 3.534155541
179 RY*(1)H7 s(97.77%)p0.02(2.23%) 0.001245700 - 1.337284828
180 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000189384 - 1.925164522
181 RY*(3)H7 s(84.00%)p0.19(16.00%) 0.000170860 - 2.055953029
182 RY*(4)H7 s(5.79%)p16.28(94.21%) 0.000054862 - 2.592879862
183 RY*(5)H7 s(12.49%)p7.01(87.51%) 0.000034239 - 2.501035570
184 RY*(1)C8 s(16.10%)p5.20(83.70%)d0.01(0.20%) 0.011772240 - 1.174796961
185 RY*(2)C8 s(46.92%)p0.35(16.51%)d0.78(36.57%) 0.004041782 - 1.733390333
186 RY*(3)C8 s(1.99%)p40.36(80.16%)d8.99(17.86%) 0.002137946 - 1.337232638
187 RY*(4)C8 s(0.00%)p1.00(5.05%)d18.80(94.95%) 0.001178372 - 2.067917915
188 RY*(5)C8 s(26.62%)p1.68(44.85%)d1.07(28.53%) 0.000313947 - 1.609114710
189 RY*(6)C8 s(7.08%)p9.31(65.92%)d3.81(27.00%) 0.000176441 - 4.099471743
190 RY*(7)C8 s(0.00%)p1.00(86.57%)d0.16(13.43%) 0.000133381 - 0.578785439
191 RY*(8)C8 s(8.59%)p5.67(48.66%)d4.98(42.75%) 0.000128133 - 2.337569546
192 RY*(9)C8 s(29.56%)p2.07(61.05%)d0.32(9.38%) 0.000056863 - 0.799400539
193 RY*(10)C8 s(10.82%)p2.54(27.54%)d5.70(61.64%) 0.000027232 - 5.772106126
194 RY*(11)C8 s(0.00%)p1.00(96.74%)d0.03(3.26%) 0.000004074 - 0.605197352
195 RY*(12)C8 s(4.01%)p2.80(11.21%)d21.15(84.78%) 0.000011594 - 3.250639467
196 RY*(13)C8 s(0.15%)p99.99(92.65%)d49.24(7.21%) 0.000004802 - 1.805728587
197 RY*(14)C8 s(1.74%)p6.72(11.67%)d49.87(86.59%) 0.000004063 - 2.754806578
198 RY*(15)C8 s(0.00%)p1.00(6.03%)d15.58(93.97%) 0.000001397 - 2.605358175
199 RY*(16)C8 s(0.00%)p1.00(4.26%)d22.48(95.74%) 0.000006377 - 2.196609283
200 RY*(17)C8 s(79.25%)p0.03(2.35%)d0.23(18.41%) 0.000002916 - 16.277425766
201 RY*(18)C8 s(0.00%)p1.00(3.10%)d31.28(96.90%) 0.000000279 - 2.567597414
202 RY*(19)C8 s(0.00%)p1.00(98.39%)d0.02(1.61%) 0.000000004 - 2.496533478
203 RY*(20)C8 s(0.71%)p36.78(26.18%)d99.99(73.11%) 0.000000916 - 2.344276120
204 RY*(21)C8 s(4.53%)p0.45(2.05%)d20.61(93.41%) 0.000001180 - 3.836406863
205 RY*(22)C8 s(61.57%)p0.42(26.09%)d0.20(12.34%) 0.000002553 - 1.532464003
206 RY*(1)O9 s(0.79%)p99.99(96.92%)d2.91(2.30%) 0.004323950 - 0.881044722
207 RY*(2)O9 s(77.62%)p0.26(20.53%)d0.02(1.85%) 0.000794003 - 0.983985121
208 RY*(3)O9 s(0.00%)p1.00(89.51%)d0.12(10.49%) 0.000725223 - 0.834193432
209 RY*(4)O9 s(21.86%)p2.48(54.14%)d1.10(24.00%) 0.000174141 - 1.466427855
210 RY*(5)O9 s(8.60%)p4.42(38.00%)d6.21(53.40%) 0.000105964 - 1.970860102
211 RY*(6)O9 s(1.86%)p10.23(19.05%)d42.49(79.09%) 0.000061209 - 1.892291766
212 RY*(7)O9 s(3.93%)p17.00(66.85%)d7.43(29.22%) 0.000026769 - 2.159715610
213 RY*(8)O9 s(0.00%)p1.00(29.21%)d2.42(70.79%) 0.000032672 - 1.352986926
214 RY*(9)O9 s(15.63%)p4.53(70.72%)d0.87(13.65%) 0.000015501 - 1.130445104
215 RY*(10)O9 s(61.96%)p0.17(10.33%)d0.45(27.71%) 0.000007478 - 1.385985226
216 RY*(11)O9 s(0.00%)p1.00(73.39%)d0.36(26.61%) 0.000000443 - 1.155390223
217 RY*(12)O9 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.000000086 - 4.864671513
218 RY*(13)O9 s(5.60%)p11.74(65.76%)d5.11(28.64%) 0.000002058 - 4.679759234
219 RY*(14)O9 s(0.08%)p99.99(15.14%)d99.99(84.78%) 0.000000077 - 6.356164332
220 RY*(15)O9 s(0.00%)p1.00(4.95%)d19.20(95.05%) 0.000000532 - 1.507562548
221 RY*(16)O9 s(0.00%)p1.00(3.50%)d27.60(96.50%) 0.000000067 - 6.482399049
222 RY*(17)O9 s(99.97%)p0.00(0.02%)d0.00(0.01%) 0.000000013 - 49.572357046
223 RY*(18)O9 s(0.00%)p1.00(0.54%)d99.99(99.46%) 0.000000009 - 6.717593799
224 RY*(19)O9 s(0.23%)p99.99(42.78%)d99.99(56.99%) 0.000002149 - 1.489593506
225 RY*(20)O9 s(0.64%)p3.25(2.07%)d99.99(97.29%) 0.000000174 - 6.693572455
226 RY*(21)O9 s(1.16%)p83.57(96.99%)d1.60(1.85%) 0.000001032 - 4.878379284
227 RY*(22)O9 s(0.04%)p38.28(1.51%)d99.99(98.46%) 0.000000264 - 6.720134429
228 RY*(1)H10 s(98.44%)p0.02(1.56%) 0.002074397 - 0.576077504
229 RY*(2)H10 s(78.09%)p0.28(21.91%) 0.000151324 - 2.186155575
230 RY*(3)H10 s(23.29%)p3.29(76.71%) 0.000093087 - 2.243318992
231 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000067487 - 1.700763171
232 RY*(5)H10 s(0.25%)p99.99(99.75%) 0.000038941 - 2.666897127
233 RY*(1)H11 s(99.96%)p0.00(0.04%) 0.000854786 - 1.429003517
234 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000191275 - 1.916775069
235 RY*(3)H11 s(88.28%)p0.13(11.72%) 0.000178400 - 1.911320874
236 RY*(4)H11 s(1.37%)p72.06(98.63%) 0.000057902 - 2.649052221
237 RY*(5)H11 s(10.44%)p8.58(89.56%) 0.000030510 - 2.498462633
238 RY*(1)H12 s(98.92%)p0.01(1.08%) 0.000548883 - 1.147749993
239 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000192835 - 1.912723697
240 RY*(3)H12 s(92.09%)p0.09(7.91%) 0.000163429 - 2.131120341
241 RY*(4)H12 s(0.10%)p99.99(99.90%) 0.000047330 - 2.548698454
242 RY*(5)H12 s(8.93%)p10.20(91.07%) 0.000035693 - 2.643967138
243 RY*(1)H13 s(96.38%)p0.04(3.62%) 0.000381302 - 1.192585313
244 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000181011 - 1.907159731
245 RY*(3)H13 s(94.80%)p0.05(5.20%) 0.000159796 - 2.143184545
246 RY*(4)H13 s(0.02%)p99.99(99.98%) 0.000049548 - 2.547432544
247 RY*(5)H13 s(8.84%)p10.31(91.16%) 0.000033469 - 2.586885074
248 RY*(1)H14 s(98.84%)p0.01(1.16%) 0.000537884 - 1.159790072
249 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000191383 - 1.912275713
250 RY*(3)H14 s(91.80%)p0.09(8.20%) 0.000166146 - 2.140972223
251 RY*(4)H14 s(3.66%)p26.29(96.34%) 0.000044234 - 2.585824011
252 RY*(5)H14 s(5.74%)p16.42(94.26%) 0.000041332 - 2.601151689

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 217, 218 1.979831791 - -0.709269636
2 BD(1)C1-C6 219, 220 1.979442253 - -0.715208429
3 BD(2)C1-C6 221, 222 1.658134476 - -0.265564326
4 BD(1)C1-H14 223, 224 1.979343384 - -0.523859508
5 BD(1)C2-C3 225, 226 1.979806748 - -0.712033150
6 BD(2)C2-C3 227, 228 1.638742339 - -0.264448277
7 BD(1)C2-H13 229, 230 1.979518595 - -0.525888698
8 BD(1)C3-C4 231, 232 1.979362972 - -0.714154659
9 BD(1)C3-H12 233, 234 1.979374822 - -0.524503211
10 BD(1)C4-C5 235, 236 1.975071098 - -0.710245423
11 BD(2)C4-C5 237, 238 1.630610765 - -0.266030004
12 BD(1)C4-H11 239, 240 1.978215207 - -0.529219829
13 BD(1)C5-C6 241, 242 1.973626479 - -0.706111405
14 BD(1)C5-C8 243, 244 1.982054618 - -0.681967166
15 BD(1)C6-H7 245, 246 1.978351497 - -0.524639273
16 BD(1)C8-O9 247, 248 1.995922435 - -1.084244589
17 BD(2)C8-O9 249, 250 1.981606942 - -0.396239254
18 BD(1)C8-H10 251, 252 1.986413810 - -0.542455762
19 CR(1)C1 253 1.999157778 - -10.042939236
20 CR(1)C2 254 1.999160665 - -10.047713615
21 CR(1)C3 255 1.999155257 - -10.042605176
22 CR(1)C4 256 1.999081449 - -10.046830937
23 CR(1)C5 257 1.998960367 - -10.051491911
24 CR(1)C6 258 1.999062949 - -10.043400717
25 CR(1)C8 259 1.999349754 - -10.144523951
26 CR(1)O9 260 1.999766409 - -18.879053174
27 LP(1)O9 261 1.985479939 - -0.717692217
28 LP(2)O9 262 1.892601962 - -0.288049569
29 RY*(1)C1 263 0.006412343 - 1.253191224
30 RY*(2)C1 264 0.002225546 - 1.327013036
31 RY*(3)C1 265 0.000711099 - 0.474219961
32 RY*(4)C1 266 0.000717245 - 1.763310734
33 RY*(5)C1 267 0.000564342 - 1.800321291
34 RY*(6)C1 268 0.000310132 - 2.897190645
35 RY*(7)C1 269 0.000193789 - 2.145790777
36 RY*(8)C1 270 0.000112604 - 1.662205720
37 RY*(9)C1 271 0.000080408 - 1.544414008
38 RY*(10)C1 272 0.000041825 - 3.249730393
39 RY*(11)C1 273 0.000012421 - 2.754032480
40 RY*(12)C1 274 0.000001671 - 2.772939143
41 RY*(13)C1 275 0.000003093 - 20.658323869
42 RY*(14)C1 276 0.000008735 - 2.798938793
43 RY*(15)C1 277 0.000003036 - 1.246601998
44 RY*(16)C1 278 0.000010648 - 1.406266440
45 RY*(17)C1 279 0.000008835 - 1.567568570
46 RY*(18)C1 280 0.000004391 - 2.363298113
47 RY*(19)C1 281 0.000004627 - 2.169231338
48 RY*(20)C1 282 0.000000060 - 0.386882110
49 RY*(21)C1 283 0.000000445 - 2.139948503
50 RY*(22)C1 284 0.000002901 - 3.423745665
51 RY*(1)C2 285 0.006441110 - 1.243207732
52 RY*(2)C2 286 0.002156727 - 1.324999803
53 RY*(3)C2 287 0.000781822 - 1.707144778
54 RY*(4)C2 288 0.000719786 - 1.325698920
55 RY*(5)C2 289 0.000688961 - 0.466291038
56 RY*(6)C2 290 0.000363967 - 2.971972538
57 RY*(7)C2 291 0.000173443 - 2.223886888
58 RY*(8)C2 292 0.000123309 - 1.384057121
59 RY*(9)C2 293 0.000048317 - 2.446078996
60 RY*(10)C2 294 0.000057808 - 2.755108671
61 RY*(11)C2 295 0.000012119 - 3.031349225
62 RY*(12)C2 296 0.000010328 - 2.202705521
63 RY*(13)C2 297 0.000006003 - 1.945412705
64 RY*(14)C2 298 0.000000905 - 18.699648648
65 RY*(15)C2 299 0.000004952 - 3.324199250
66 RY*(16)C2 300 0.000000003 - 1.482601920
67 RY*(17)C2 301 0.000000000 - 1.280935863
68 RY*(18)C2 302 0.000000005 - 2.927014506
69 RY*(19)C2 303 0.000008893 - 2.529891254
70 RY*(20)C2 304 0.000000341 - 0.362925334
71 RY*(21)C2 305 0.000000008 - 2.762729012
72 RY*(22)C2 306 0.000003518 - 3.398758924
73 RY*(1)C3 307 0.006564371 - 1.248615626
74 RY*(2)C3 308 0.002262093 - 1.300287333
75 RY*(3)C3 309 0.000788083 - 0.442539136
76 RY*(4)C3 310 0.000687899 - 1.768187502
77 RY*(5)C3 311 0.000571727 - 1.796868043
78 RY*(6)C3 312 0.000319893 - 3.053294855
79 RY*(7)C3 313 0.000183197 - 1.954763257
80 RY*(8)C3 314 0.000114316 - 1.742956776
81 RY*(9)C3 315 0.000093820 - 1.505316365
82 RY*(10)C3 316 0.000042663 - 3.231810483
83 RY*(11)C3 317 0.000012436 - 3.213068259
84 RY*(12)C3 318 0.000010887 - 2.640221518
85 RY*(13)C3 319 0.000019088 - 3.040918149
86 RY*(14)C3 320 0.000000799 - 18.937280916
87 RY*(15)C3 321 0.000000152 - 1.514641710
88 RY*(16)C3 322 0.000000205 - 2.843677688
89 RY*(17)C3 323 0.000000006 - 1.229318981
90 RY*(18)C3 324 0.000000201 - 0.406455428
91 RY*(19)C3 325 0.000000325 - 2.779977324
92 RY*(20)C3 326 0.000006915 - 3.091924756
93 RY*(21)C3 327 0.000009470 - 0.605216713
94 RY*(22)C3 328 0.000002905 - 3.364531197
95 RY*(1)C4 329 0.006413395 - 1.301149441
96 RY*(2)C4 330 0.002222366 - 0.989755134
97 RY*(3)C4 331 0.000936894 - 1.814683074
98 RY*(4)C4 332 0.000821780 - 0.441118437
99 RY*(5)C4 333 0.000583026 - 2.038539996
100 RY*(6)C4 334 0.000440500 - 2.681924692
101 RY*(7)C4 335 0.000215933 - 2.437379539
102 RY*(8)C4 336 0.000158222 - 1.817502007
103 RY*(9)C4 337 0.000090843 - 2.516656141
104 RY*(10)C4 338 0.000077780 - 1.013415740
105 RY*(11)C4 339 0.000057812 - 1.836419680
106 RY*(12)C4 340 0.000038813 - 2.120926974
107 RY*(13)C4 341 0.000020330 - 2.978434347
108 RY*(14)C4 342 0.000013868 - 1.496771741
109 RY*(15)C4 343 0.000003250 - 18.953603658
110 RY*(16)C4 344 0.000000000 - 2.331666608
111 RY*(17)C4 345 -0.000000000 - 0.357337946
112 RY*(18)C4 346 0.000000000 - 2.684156351
113 RY*(19)C4 347 -0.000000000 - 2.806266794
114 RY*(20)C4 348 0.000009235 - 2.951437665
115 RY*(21)C4 349 0.000003720 - 2.886178480
116 RY*(22)C4 350 0.000001788 - 3.833730032
117 RY*(1)C5 351 0.007764676 - 1.382306413
118 RY*(2)C5 352 0.003890105 - 1.424397967
119 RY*(3)C5 353 0.001093810 - 1.387007428
120 RY*(4)C5 354 0.000815064 - 0.667480904
121 RY*(5)C5 355 0.000772138 - 2.335255120
122 RY*(6)C5 356 0.000606132 - 2.632393883
123 RY*(7)C5 357 0.000464038 - 2.538304907
124 RY*(8)C5 358 0.000217589 - 2.202950974
125 RY*(9)C5 359 0.000221393 - 1.730296716
126 RY*(10)C5 360 0.000118736 - 3.774452873
127 RY*(11)C5 361 0.000092087 - 2.812798289
128 RY*(12)C5 362 0.000063679 - 2.282895173
129 RY*(13)C5 363 0.000055740 - 1.872459863
130 RY*(14)C5 364 0.000031255 - 3.236134431
131 RY*(15)C5 365 0.000024076 - 2.446652772
132 RY*(16)C5 366 0.000000000 - 1.161367951
133 RY*(17)C5 367 -0.000000000 - 2.786513605
134 RY*(18)C5 368 -0.000000000 - 2.210246987
135 RY*(19)C5 369 0.000000874 - 19.271495672
136 RY*(20)C5 370 0.000003540 - 0.859985765
137 RY*(21)C5 371 -0.000000000 - 0.926089798
138 RY*(22)C5 372 0.000001080 - 3.442198951
139 RY*(1)C6 373 0.006493785 - 1.336028212
140 RY*(2)C6 374 0.003038463 - 1.027589280
141 RY*(3)C6 375 0.000898482 - 1.657539781
142 RY*(4)C6 376 0.000864730 - 0.584115118
143 RY*(5)C6 377 0.000590800 - 2.090769255
144 RY*(6)C6 378 0.000368109 - 2.652933816
145 RY*(7)C6 379 0.000295085 - 1.736070909
146 RY*(8)C6 380 0.000227909 - 1.218486392
147 RY*(9)C6 381 0.000154389 - 2.077406215
148 RY*(10)C6 382 0.000072173 - 1.115389132
149 RY*(11)C6 383 0.000045746 - 2.293760609
150 RY*(12)C6 384 0.000050464 - 3.519039466
151 RY*(13)C6 385 0.000021384 - 1.751856961
152 RY*(14)C6 386 0.000014417 - 3.521499669
153 RY*(15)C6 387 -0.000000000 - 0.838928721
154 RY*(16)C6 388 -0.000000000 - 2.934895566
155 RY*(17)C6 389 0.000007789 - 3.790608841
156 RY*(18)C6 390 -0.000000000 - 1.396051820
157 RY*(19)C6 391 -0.000000000 - 2.802468901
158 RY*(20)C6 392 0.000001365 - 17.595846716
159 RY*(21)C6 393 0.000005855 - 3.007545693
160 RY*(22)C6 394 0.000001292 - 3.534155541
161 RY*(1)H7 395 0.001245700 - 1.337284828
162 RY*(2)H7 396 0.000189384 - 1.925164522
163 RY*(3)H7 397 0.000170860 - 2.055953029
164 RY*(4)H7 398 0.000054862 - 2.592879862
165 RY*(5)H7 399 0.000034239 - 2.501035570
166 RY*(1)C8 400 0.011772240 - 1.174796961
167 RY*(2)C8 401 0.004041782 - 1.733390333
168 RY*(3)C8 402 0.002137946 - 1.337232638
169 RY*(4)C8 403 0.001178372 - 2.067917915
170 RY*(5)C8 404 0.000313947 - 1.609114710
171 RY*(6)C8 405 0.000176441 - 4.099471743
172 RY*(7)C8 406 0.000133381 - 0.578785439
173 RY*(8)C8 407 0.000128133 - 2.337569546
174 RY*(9)C8 408 0.000056863 - 0.799400539
175 RY*(10)C8 409 0.000027232 - 5.772106126
176 RY*(11)C8 410 0.000004074 - 0.605197352
177 RY*(12)C8 411 0.000011594 - 3.250639467
178 RY*(13)C8 412 0.000004802 - 1.805728587
179 RY*(14)C8 413 0.000004063 - 2.754806578
180 RY*(15)C8 414 0.000001397 - 2.605358175
181 RY*(16)C8 415 0.000006377 - 2.196609283
182 RY*(17)C8 416 0.000002916 - 16.277425766
183 RY*(18)C8 417 0.000000279 - 2.567597414
184 RY*(19)C8 418 0.000000004 - 2.496533478
185 RY*(20)C8 419 0.000000916 - 2.344276120
186 RY*(21)C8 420 0.000001180 - 3.836406863
187 RY*(22)C8 421 0.000002553 - 1.532464003
188 RY*(1)O9 422 0.004323950 - 0.881044722
189 RY*(2)O9 423 0.000794003 - 0.983985121
190 RY*(3)O9 424 0.000725223 - 0.834193432
191 RY*(4)O9 425 0.000174141 - 1.466427855
192 RY*(5)O9 426 0.000105964 - 1.970860102
193 RY*(6)O9 427 0.000061209 - 1.892291766
194 RY*(7)O9 428 0.000026769 - 2.159715610
195 RY*(8)O9 429 0.000032672 - 1.352986926
196 RY*(9)O9 430 0.000015501 - 1.130445104
197 RY*(10)O9 431 0.000007478 - 1.385985226
198 RY*(11)O9 432 0.000000443 - 1.155390223
199 RY*(12)O9 433 0.000000086 - 4.864671513
200 RY*(13)O9 434 0.000002058 - 4.679759234
201 RY*(14)O9 435 0.000000077 - 6.356164332
202 RY*(15)O9 436 0.000000532 - 1.507562548
203 RY*(16)O9 437 0.000000067 - 6.482399049
204 RY*(17)O9 438 0.000000013 - 49.572357046
205 RY*(18)O9 439 0.000000009 - 6.717593799
206 RY*(19)O9 440 0.000002149 - 1.489593506
207 RY*(20)O9 441 0.000000174 - 6.693572455
208 RY*(21)O9 442 0.000001032 - 4.878379284
209 RY*(22)O9 443 0.000000264 - 6.720134429
210 RY*(1)H10 444 0.002074397 - 0.576077504
211 RY*(2)H10 445 0.000151324 - 2.186155575
212 RY*(3)H10 446 0.000093087 - 2.243318992
213 RY*(4)H10 447 0.000067487 - 1.700763171
214 RY*(5)H10 448 0.000038941 - 2.666897127
215 RY*(1)H11 449 0.000854786 - 1.429003517
216 RY*(2)H11 450 0.000191275 - 1.916775069
217 RY*(3)H11 451 0.000178400 - 1.911320874
218 RY*(4)H11 452 0.000057902 - 2.649052221
219 RY*(5)H11 453 0.000030510 - 2.498462633
220 RY*(1)H12 454 0.000548883 - 1.147749993
221 RY*(2)H12 455 0.000192835 - 1.912723697
222 RY*(3)H12 456 0.000163429 - 2.131120341
223 RY*(4)H12 457 0.000047330 - 2.548698454
224 RY*(5)H12 458 0.000035693 - 2.643967138
225 RY*(1)H13 459 0.000381302 - 1.192585313
226 RY*(2)H13 460 0.000181011 - 1.907159731
227 RY*(3)H13 461 0.000159796 - 2.143184545
228 RY*(4)H13 462 0.000049548 - 2.547432544
229 RY*(5)H13 463 0.000033469 - 2.586885074
230 RY*(1)H14 464 0.000537884 - 1.159790072
231 RY*(2)H14 465 0.000191383 - 1.912275713
232 RY*(3)H14 466 0.000166146 - 2.140972223
233 RY*(4)H14 467 0.000044234 - 2.585824011
234 RY*(5)H14 468 0.000041332 - 2.601151689
235 BD*(1)C1-C2 0.016285467 - 0.552525139
236 BD*(1)C1-C6 0.014545734 - 0.568758938
237 BD*(2)C1-C6 0.276644607 - 0.020402773
238 BD*(1)C1-H14 0.014094247 - 0.430328986
239 BD*(1)C2-C3 0.015999450 - 0.558278914
240 BD*(2)C2-C3 0.306191676 - 0.017203663
241 BD*(1)C2-H13 0.013305638 - 0.431712580
242 BD*(1)C3-C4 0.014715010 - 0.560385935
243 BD*(1)C3-H12 0.013960825 - 0.429730010
244 BD*(1)C4-C5 0.022159597 - 0.552611849
245 BD*(2)C4-C5 0.374269036 - 0.014279730
246 BD*(1)C4-H11 0.014873946 - 0.427061342
247 BD*(1)C5-C6 0.025548167 - 0.549984094
248 BD*(1)C5-C8 0.056577372 - 0.440990874
249 BD*(1)C6-H7 0.014963784 - 0.432949776
250 BD*(1)C8-O9 0.003866348 - 0.583767185
251 BD*(2)C8-O9 0.123369119 - -0.009254672
252 BD*(1)C8-H10 0.060713699 - 0.352440905

Quote

THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES"