WebMO Job Summary

93501: Knoevenagel condensation product of p-anisaldehyde and benzyl cy, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C16H13NO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -747.474617105 Hartree
Dipole Moment 3.1400 Debye
Server class (94262)
CPU time 148.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.3148019 0.04385707061
b 0.1642828 0.00547988435
c 0.1478171 0.00493064772

Partial Charges

Atom Symbol Charge
1 C -0.220723  
2 O -0.500381  
3 C 0.384728  
4 C -0.174422  
5 C -0.190552  
6 C 0.182833  
7 C -0.197641  
8 C -0.200332  
9 H 0.143342  
10 H 0.175279  
11 C -0.221161  
12 C 0.081825  
13 C 0.132519  
14 C -0.182705  
15 C -0.132747  
16 C -0.124936  
17 C -0.134035  
18 C -0.177968  
19 H 0.132891  
20 H 0.133368  
21 H 0.133251  
22 H 0.136815  
23 H 0.154778  
24 C 0.269476  
25 N -0.524206  
26 H 0.144983  
27 H 0.136382  
28 H 0.145028  
29 H 0.175437  
30 H 0.159824  
31 H 0.159051  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19221
2 - 2 - -14.33081
3 - 2 - -10.26245
4 - 2 - -10.25085
5 - 2 - -10.23178
6 - 2 - -10.22477
7 - 2 - -10.21985
8 - 2 - -10.21135
9 - 2 - -10.20742
10 - 2 - -10.20463
11 - 2 - -10.20131
12 - 2 - -10.19876
13 - 2 - -10.19641
14 - 2 - -10.19572
15 - 2 - -10.19545
16 - 2 - -10.19439
17 - 2 - -10.19389
18 - 2 - -10.1933
19 - 2 - -1.07808
20 - 2 - -0.90292
21 - 2 - -0.86926
22 - 2 - -0.86158
23 - 2 - -0.81845
24 - 2 - -0.77466
25 - 2 - -0.7604
26 - 2 - -0.7495
27 - 2 - -0.73588
28 - 2 - -0.70609
29 - 2 - -0.65684
30 - 2 - -0.62193
31 - 2 - -0.61357
32 - 2 - -0.59801
33 - 2 - -0.58582
34 - 2 - -0.5468
35 - 2 - -0.53238
36 - 2 - -0.50846
37 - 2 - -0.4969
38 - 2 - -0.47939
39 - 2 - -0.47082
40 - 2 - -0.45683
41 - 2 - -0.4525
42 - 2 - -0.44397
43 - 2 - -0.4365
44 - 2 - -0.42624
45 - 2 - -0.42477
46 - 2 - -0.40848
47 - 2 - -0.39748
48 - 2 - -0.38783
49 - 2 - -0.38065
50 - 2 - -0.36884
51 - 2 - -0.36101
52 - 2 - -0.35873
53 - 2 - -0.35282
54 - 2 - -0.34547
55 - 2 - -0.34022
56 - 2 - -0.33766
57 - 2 - -0.31769
58 - 2 - -0.29079
59 - 2 - -0.26318
60 - 2 - -0.25524
61 - 2 - -0.25465
62 - 2 - -0.20873
63 - 0 - -0.06894
64 - 0 - -0.01001
65 - 0 - -0.00541
66 - 0 - 0.00211
67 - 0 - 0.03073
68 - 0 - 0.03933
69 - 0 - 0.08677
70 - 0 - 0.09223
71 - 0 - 0.09767
72 - 0 - 0.1129
73 - 0 - 0.12074
74 - 0 - 0.12965
75 - 0 - 0.14616
76 - 0 - 0.14726
77 - 0 - 0.15083
78 - 0 - 0.15773
79 - 0 - 0.16101
80 - 0 - 0.16484
81 - 0 - 0.17363
82 - 0 - 0.17551
83 - 0 - 0.18453
84 - 0 - 0.19687
85 - 0 - 0.20338
86 - 0 - 0.22783
87 - 0 - 0.24371
88 - 0 - 0.25304
89 - 0 - 0.27668
90 - 0 - 0.29581
91 - 0 - 0.30151
92 - 0 - 0.31323
93 - 0 - 0.32942
94 - 0 - 0.33218
95 - 0 - 0.34381
96 - 0 - 0.36482
97 - 0 - 0.41207
98 - 0 - 0.4195
99 - 0 - 0.43469
100 - 0 - 0.47405
101 - 0 - 0.48802
102 - 0 - 0.49882
103 - 0 - 0.50866
104 - 0 - 0.51845
105 - 0 - 0.52541
106 - 0 - 0.53288
107 - 0 - 0.5343
108 - 0 - 0.53753
109 - 0 - 0.54592
110 - 0 - 0.55423
111 - 0 - 0.5562
112 - 0 - 0.56693
113 - 0 - 0.57614
114 - 0 - 0.58002
115 - 0 - 0.5824
116 - 0 - 0.58989
117 - 0 - 0.59304
118 - 0 - 0.59662
119 - 0 - 0.6006
120 - 0 - 0.60532
121 - 0 - 0.60895
122 - 0 - 0.61567
123 - 0 - 0.6164
124 - 0 - 0.61927
125 - 0 - 0.63267
126 - 0 - 0.64823
127 - 0 - 0.65508
128 - 0 - 0.66101
129 - 0 - 0.67631
130 - 0 - 0.68368
131 - 0 - 0.6899
132 - 0 - 0.71864
133 - 0 - 0.73009
134 - 0 - 0.74989
135 - 0 - 0.75847
136 - 0 - 0.76763
137 - 0 - 0.79573
138 - 0 - 0.80526
139 - 0 - 0.81569
140 - 0 - 0.82067
141 - 0 - 0.83183
142 - 0 - 0.83625
143 - 0 - 0.83748
144 - 0 - 0.84575
145 - 0 - 0.8489
146 - 0 - 0.85157
147 - 0 - 0.86529
148 - 0 - 0.87504
149 - 0 - 0.87822
150 - 0 - 0.89453
151 - 0 - 0.90864
152 - 0 - 0.92121
153 - 0 - 0.92899
154 - 0 - 0.93634
155 - 0 - 0.94864
156 - 0 - 0.96709
157 - 0 - 0.97021
158 - 0 - 0.98992
159 - 0 - 1.00419
160 - 0 - 1.00558
161 - 0 - 1.01431
162 - 0 - 1.03672
163 - 0 - 1.04734
164 - 0 - 1.05228
165 - 0 - 1.08049
166 - 0 - 1.09179
167 - 0 - 1.09612
168 - 0 - 1.11531
169 - 0 - 1.13664
170 - 0 - 1.15569
171 - 0 - 1.1617
172 - 0 - 1.17893
173 - 0 - 1.20053
174 - 0 - 1.22367
175 - 0 - 1.23478
176 - 0 - 1.25364
177 - 0 - 1.278
178 - 0 - 1.28239
179 - 0 - 1.29752
180 - 0 - 1.32272
181 - 0 - 1.33898
182 - 0 - 1.36032
183 - 0 - 1.39151
184 - 0 - 1.41115
185 - 0 - 1.42243
186 - 0 - 1.4319
187 - 0 - 1.4367
188 - 0 - 1.4416
189 - 0 - 1.44868
190 - 0 - 1.46029
191 - 0 - 1.472
192 - 0 - 1.48877
193 - 0 - 1.49119
194 - 0 - 1.50264
195 - 0 - 1.51223
196 - 0 - 1.51558
197 - 0 - 1.51708
198 - 0 - 1.55438
199 - 0 - 1.62115
200 - 0 - 1.62998
201 - 0 - 1.68353
202 - 0 - 1.69062
203 - 0 - 1.73284
204 - 0 - 1.75556
205 - 0 - 1.78186
206 - 0 - 1.79523
207 - 0 - 1.79999
208 - 0 - 1.81398
209 - 0 - 1.83638
210 - 0 - 1.84603
211 - 0 - 1.859
212 - 0 - 1.87882
213 - 0 - 1.88653
214 - 0 - 1.89898
215 - 0 - 1.91594
216 - 0 - 1.94243
217 - 0 - 1.9583
218 - 0 - 1.96302
219 - 0 - 1.96659
220 - 0 - 1.97694
221 - 0 - 1.98356
222 - 0 - 2.00334
223 - 0 - 2.02659
224 - 0 - 2.03698
225 - 0 - 2.04614
226 - 0 - 2.05369
227 - 0 - 2.06972
228 - 0 - 2.09073
229 - 0 - 2.11102
230 - 0 - 2.11806
231 - 0 - 2.12956
232 - 0 - 2.1353
233 - 0 - 2.13834
234 - 0 - 2.15281
235 - 0 - 2.16383
236 - 0 - 2.19519
237 - 0 - 2.22444
238 - 0 - 2.22906
239 - 0 - 2.24005
240 - 0 - 2.26634
241 - 0 - 2.28646
242 - 0 - 2.30198
243 - 0 - 2.30535
244 - 0 - 2.3092
245 - 0 - 2.33343
246 - 0 - 2.34524
247 - 0 - 2.38782
248 - 0 - 2.40845
249 - 0 - 2.47247
250 - 0 - 2.49261
251 - 0 - 2.53431
252 - 0 - 2.54083
253 - 0 - 2.57295
254 - 0 - 2.58716
255 - 0 - 2.61147
256 - 0 - 2.64568
257 - 0 - 2.64858
258 - 0 - 2.66114
259 - 0 - 2.68586
260 - 0 - 2.69908
261 - 0 - 2.71416
262 - 0 - 2.74044
263 - 0 - 2.74617
264 - 0 - 2.76239
265 - 0 - 2.7681
266 - 0 - 2.80332
267 - 0 - 2.82233
268 - 0 - 2.82985
269 - 0 - 2.89352
270 - 0 - 2.92276
271 - 0 - 2.97099
272 - 0 - 2.9893
273 - 0 - 3.073
274 - 0 - 3.15441
275 - 0 - 3.26386
276 - 0 - 3.35107
277 - 0 - 3.41141
278 - 0 - 3.46397
279 - 0 - 4.03673
280 - 0 - 4.04065
281 - 0 - 4.08438
282 - 0 - 4.09415
283 - 0 - 4.11168
284 - 0 - 4.11416
285 - 0 - 4.14506
286 - 0 - 4.17051
287 - 0 - 4.21951
288 - 0 - 4.2651
289 - 0 - 4.32192
290 - 0 - 4.32792
291 - 0 - 4.34984
292 - 0 - 4.37324
293 - 0 - 4.48628
294 - 0 - 4.61536
295 - 0 - 4.73027
296 - 0 - 4.8169
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31924  
2 O -0.51167  
3 C 0.33985  
4 C -0.27483  
5 C -0.18376  
6 C -0.12168  
7 C -0.17282  
8 C -0.31446  
9 H 0.24394  
10 H 0.25549  
11 C -0.12813  
12 C -0.16142  
13 C -0.04893  
14 C -0.21401  
15 C -0.22569  
16 C -0.23049  
17 C -0.22734  
18 C -0.22163  
19 H 0.23496  
20 H 0.23855  
21 H 0.23801  
22 H 0.24022  
23 H 0.24835  
24 C 0.27223  
25 N -0.32202  
26 H 0.23508  
27 H 0.23595  
28 H 0.25069  
29 H 0.23149  
30 H 0.20689  
31 H 0.20643  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999428529 - -10.141461900
2 C1 Val(2S) 1.101964705 - -0.290451422
3 C1 Ryd(3S) 0.001415674 - 1.134827891
4 C1 Ryd(4S) 0.000024868 - 4.175903745
5 C1 Val(2p) 1.079651824 - -0.106579583
6 C1 Ryd(3p) 0.002372599 - 0.733988172
7 C1 Val(2p) 0.909699618 - -0.086243006
8 C1 Ryd(3p) 0.003136962 - 0.538569954
9 C1 Val(2p) 1.214647650 - -0.109432981
10 C1 Ryd(3p) 0.000371391 - 0.578823698
11 C1 Ryd(3d) 0.001535189 - 2.090057034
12 C1 Ryd(3d) 0.000552991 - 1.787575541
13 C1 Ryd(3d) 0.001747785 - 2.117636506
14 C1 Ryd(3d) 0.001489687 - 2.083744933
15 C1 Ryd(3d) 0.001201296 - 2.104359674
16 O2 Cor(1S) 1.999738887 - -18.982635827
17 O2 Val(2S) 1.588072079 - -0.871839677
18 O2 Ryd(3S) 0.000794849 - 2.084057654
19 O2 Ryd(4S) 0.000060364 - 3.605677843
20 O2 Val(2p) 1.436679040 - -0.315612264
21 O2 Ryd(3p) 0.001254278 - 1.284176612
22 O2 Val(2p) 1.657559499 - -0.325244989
23 O2 Ryd(3p) 0.001950744 - 1.306687786
24 O2 Val(2p) 1.817848799 - -0.315868422
25 O2 Ryd(3p) 0.002262736 - 1.054175728
26 O2 Ryd(3d) 0.001299446 - 2.382861543
27 O2 Ryd(3d) 0.000790911 - 1.998623897
28 O2 Ryd(3d) 0.001257676 - 1.930987100
29 O2 Ryd(3d) 0.001280110 - 2.570932508
30 O2 Ryd(3d) 0.000817205 - 2.242928175
31 C3 Cor(1S) 1.998810267 - -10.125752636
32 C3 Val(2S) 0.833778008 - -0.147288992
33 C3 Ryd(3S) 0.001415159 - 1.215013553
34 C3 Ryd(4S) 0.000123313 - 3.835987758
35 C3 Val(2p) 0.760602326 - -0.023410184
36 C3 Ryd(3p) 0.007536988 - 0.974518771
37 C3 Val(2p) 1.081532933 - -0.058666161
38 C3 Ryd(3p) 0.005697509 - 0.928430825
39 C3 Val(2p) 0.963337632 - -0.117693851
40 C3 Ryd(3p) 0.000855430 - 0.654641658
41 C3 Ryd(3d) 0.001431073 - 2.488799832
42 C3 Ryd(3d) 0.002152915 - 1.973989308
43 C3 Ryd(3d) 0.000610375 - 1.978289907
44 C3 Ryd(3d) 0.001735056 - 2.389267636
45 C3 Ryd(3d) 0.000531923 - 2.293531258
46 C4 Cor(1S) 1.999023916 - -10.047293663
47 C4 Val(2S) 0.959706778 - -0.173905464
48 C4 Ryd(3S) 0.000884633 - 1.218019994
49 C4 Ryd(4S) 0.000049986 - 4.015839249
50 C4 Val(2p) 1.103774451 - -0.048768245
51 C4 Ryd(3p) 0.005198499 - 0.837744494
52 C4 Val(2p) 1.154208881 - -0.063988426
53 C4 Ryd(3p) 0.004613334 - 1.014563905
54 C4 Val(2p) 1.043733614 - -0.109352403
55 C4 Ryd(3p) 0.000938831 - 0.636044533
56 C4 Ryd(3d) 0.000825481 - 2.378268912
57 C4 Ryd(3d) 0.000480396 - 1.927489921
58 C4 Ryd(3d) 0.000413883 - 1.908140063
59 C4 Ryd(3d) 0.000538300 - 2.388205237
60 C4 Ryd(3d) 0.000434642 - 2.281564969
61 C5 Cor(1S) 1.999083275 - -10.055435151
62 C5 Val(2S) 0.951114731 - -0.170291838
63 C5 Ryd(3S) 0.000573904 - 1.234128227
64 C5 Ryd(4S) 0.000057272 - 4.004905278
65 C5 Val(2p) 1.095930241 - -0.049063210
66 C5 Ryd(3p) 0.003889915 - 0.873819515
67 C5 Val(2p) 1.145576311 - -0.058124940
68 C5 Ryd(3p) 0.004613960 - 1.025802319
69 C5 Val(2p) 0.979452013 - -0.109719594
70 C5 Ryd(3p) 0.000587231 - 0.633183344
71 C5 Ryd(3d) 0.000822083 - 2.362562311
72 C5 Ryd(3d) 0.000634441 - 1.924033759
73 C5 Ryd(3d) 0.000361771 - 1.900323356
74 C5 Ryd(3d) 0.000640551 - 2.421002576
75 C5 Ryd(3d) 0.000420452 - 2.256872276
76 C6 Cor(1S) 1.999014708 - -10.055367523
77 C6 Val(2S) 0.874590184 - -0.137325254
78 C6 Ryd(3S) 0.000430689 - 1.147018846
79 C6 Ryd(4S) 0.000060420 - 4.081739285
80 C6 Val(2p) 1.075290850 - -0.051585477
81 C6 Ryd(3p) 0.005039049 - 1.208657250
82 C6 Val(2p) 1.097516276 - -0.060455243
83 C6 Ryd(3p) 0.005316399 - 1.107648379
84 C6 Val(2p) 1.060880262 - -0.104757367
85 C6 Ryd(3p) 0.000759454 - 0.711671517
86 C6 Ryd(3d) 0.000677537 - 2.501961724
87 C6 Ryd(3d) 0.000537206 - 1.936426671
88 C6 Ryd(3d) 0.000491349 - 1.985891042
89 C6 Ryd(3d) 0.000722312 - 2.457993452
90 C6 Ryd(3d) 0.000356826 - 2.302595789
91 C7 Cor(1S) 1.999077093 - -10.050789066
92 C7 Val(2S) 0.949745765 - -0.163047646
93 C7 Ryd(3S) 0.000771870 - 1.255340735
94 C7 Ryd(4S) 0.000052552 - 3.996521521
95 C7 Val(2p) 1.087522470 - -0.042378975
96 C7 Ryd(3p) 0.003583428 - 0.907277118
97 C7 Val(2p) 1.162479068 - -0.049132121
98 C7 Ryd(3p) 0.004868669 - 1.073042076
99 C7 Val(2p) 0.961250548 - -0.104151427
100 C7 Ryd(3p) 0.000638739 - 0.651280380
101 C7 Ryd(3d) 0.000796184 - 2.371305534
102 C7 Ryd(3d) 0.000578462 - 1.927717745
103 C7 Ryd(3d) 0.000390332 - 1.913485077
104 C7 Ryd(3d) 0.000661518 - 2.441530999
105 C7 Ryd(3d) 0.000405604 - 2.269801006
106 C8 Cor(1S) 1.999028393 - -10.051443113
107 C8 Val(2S) 0.958727156 - -0.177023423
108 C8 Ryd(3S) 0.000669765 - 1.221150797
109 C8 Ryd(4S) 0.000053583 - 4.017602763
110 C8 Val(2p) 1.109599116 - -0.056512235
111 C8 Ryd(3p) 0.003887388 - 0.889792823
112 C8 Val(2p) 1.163642295 - -0.066771814
113 C8 Ryd(3p) 0.004056839 - 1.052666318
114 C8 Val(2p) 1.071245708 - -0.115086788
115 C8 Ryd(3p) 0.000875773 - 0.645341537
116 C8 Ryd(3d) 0.000818666 - 2.378215324
117 C8 Ryd(3d) 0.000463361 - 1.923233318
118 C8 Ryd(3d) 0.000421357 - 1.914012263
119 C8 Ryd(3d) 0.000532335 - 2.433543396
120 C8 Ryd(3d) 0.000437205 - 2.270240002
121 H9 Val(1S) 0.755202634 - 0.084153835
122 H9 Ryd(2S) 0.000853529 - 0.621872334
123 H10 Val(1S) 0.742625521 - 0.111633332
124 H10 Ryd(2S) 0.001886813 - 0.710969646
125 C11 Cor(1S) 1.999058187 - -10.069527544
126 C11 Val(2S) 0.937473591 - -0.170022435
127 C11 Ryd(3S) 0.001092623 - 1.251997864
128 C11 Ryd(4S) 0.000051475 - 3.952939848
129 C11 Val(2p) 1.067118418 - -0.040968478
130 C11 Ryd(3p) 0.003012837 - 0.935454304
131 C11 Val(2p) 1.170863755 - -0.074373252
132 C11 Ryd(3p) 0.005280923 - 1.092728097
133 C11 Val(2p) 0.940503780 - -0.118449231
134 C11 Ryd(3p) 0.000740734 - 0.642849179
135 C11 Ryd(3d) 0.000699873 - 2.428016222
136 C11 Ryd(3d) 0.000722141 - 1.937532811
137 C11 Ryd(3d) 0.000338291 - 1.831457236
138 C11 Ryd(3d) 0.000735820 - 2.432881729
139 C11 Ryd(3d) 0.000440331 - 2.273002387
140 C12 Cor(1S) 1.998785872 - -10.079876740
141 C12 Val(2S) 0.879463229 - -0.138384542
142 C12 Ryd(3S) 0.001005936 - 1.304556187
143 C12 Ryd(4S) 0.000071112 - 3.799286798
144 C12 Val(2p) 1.097116003 - -0.066982668
145 C12 Ryd(3p) 0.002403227 - 1.046503065
146 C12 Val(2p) 1.074136609 - -0.068367927
147 C12 Ryd(3p) 0.005120602 - 1.140064969
148 C12 Val(2p) 1.098463828 - -0.122700615
149 C12 Ryd(3p) 0.001778386 - 0.715894385
150 C12 Ryd(3d) 0.000710573 - 2.485734713
151 C12 Ryd(3d) 0.000694690 - 1.952689521
152 C12 Ryd(3d) 0.000348549 - 1.942721234
153 C12 Ryd(3d) 0.000952762 - 2.524223782
154 C12 Ryd(3d) 0.000370705 - 2.370590069
155 C13 Cor(1S) 1.998992961 - -10.058964209
156 C13 Val(2S) 0.871538445 - -0.134276920
157 C13 Ryd(3S) 0.000543008 - 1.054262321
158 C13 Ryd(4S) 0.000058393 - 4.176841428
159 C13 Val(2p) 1.048173203 - -0.048782299
160 C13 Ryd(3p) 0.004954185 - 1.193933059
161 C13 Val(2p) 1.087722547 - -0.064831504
162 C13 Ryd(3p) 0.005212579 - 1.036104538
163 C13 Val(2p) 1.027775077 - -0.096836975
164 C13 Ryd(3p) 0.001065123 - 0.737371230
165 C13 Ryd(3d) 0.000616667 - 2.435967958
166 C13 Ryd(3d) 0.000657369 - 2.040786542
167 C13 Ryd(3d) 0.000478790 - 2.156275836
168 C13 Ryd(3d) 0.000692653 - 2.404378850
169 C13 Ryd(3d) 0.000448004 - 2.198665660
170 C14 Cor(1S) 1.999045231 - -10.043439220
171 C14 Val(2S) 0.951755486 - -0.161380181
172 C14 Ryd(3S) 0.000645592 - 1.229586904
173 C14 Ryd(4S) 0.000043489 - 4.008394291
174 C14 Val(2p) 1.073310578 - -0.039273060
175 C14 Ryd(3p) 0.003296510 - 0.824675174
176 C14 Val(2p) 1.164476508 - -0.060960641
177 C14 Ryd(3p) 0.004234917 - 1.047570648
178 C14 Val(2p) 1.013219534 - -0.094984312
179 C14 Ryd(3p) 0.001228097 - 0.698345984
180 C14 Ryd(3d) 0.000698200 - 2.325648424
181 C14 Ryd(3d) 0.000530250 - 2.030816218
182 C14 Ryd(3d) 0.000459913 - 2.044270196
183 C14 Ryd(3d) 0.000685133 - 2.364038285
184 C14 Ryd(3d) 0.000384462 - 2.142394700
185 C15 Cor(1S) 1.999100971 - -10.046515834
186 C15 Val(2S) 0.960708441 - -0.169219037
187 C15 Ryd(3S) 0.000601113 - 1.282414974
188 C15 Ryd(4S) 0.000031790 - 3.930697987
189 C15 Val(2p) 1.121050362 - -0.043313079
190 C15 Ryd(3p) 0.004845043 - 0.882423983
191 C15 Val(2p) 1.111704348 - -0.053524279
192 C15 Ryd(3p) 0.004372887 - 0.876145300
193 C15 Val(2p) 1.019205229 - -0.094714956
194 C15 Ryd(3p) 0.001268713 - 0.689011805
195 C15 Ryd(3d) 0.000783230 - 2.311169562
196 C15 Ryd(3d) 0.000535053 - 1.962123810
197 C15 Ryd(3d) 0.000491283 - 2.075919490
198 C15 Ryd(3d) 0.000603282 - 2.328322780
199 C15 Ryd(3d) 0.000384370 - 2.121479772
200 C16 Cor(1S) 1.999092890 - -10.047351676
201 C16 Val(2S) 0.963717854 - -0.171939609
202 C16 Ryd(3S) 0.000523926 - 1.257664758
203 C16 Ryd(4S) 0.000031819 - 3.949301397
204 C16 Val(2p) 1.188451951 - -0.054965063
205 C16 Ryd(3p) 0.005015514 - 1.096519650
206 C16 Val(2p) 1.061117869 - -0.046669366
207 C16 Ryd(3p) 0.003905890 - 0.704805688
208 C16 Val(2p) 1.004555543 - -0.092863074
209 C16 Ryd(3p) 0.001301081 - 0.632187566
210 C16 Ryd(3d) 0.000648673 - 2.296149376
211 C16 Ryd(3d) 0.000377203 - 1.914529839
212 C16 Ryd(3d) 0.000441712 - 2.158537370
213 C16 Ryd(3d) 0.000804851 - 2.287696970
214 C16 Ryd(3d) 0.000502500 - 2.125017283
215 C17 Cor(1S) 1.999097103 - -10.047934837
216 C17 Val(2S) 0.959988308 - -0.170693318
217 C17 Ryd(3S) 0.000614837 - 1.264108820
218 C17 Ryd(4S) 0.000033887 - 3.944082833
219 C17 Val(2p) 1.071877903 - -0.038318314
220 C17 Ryd(3p) 0.004486799 - 0.724500437
221 C17 Val(2p) 1.160891155 - -0.063489122
222 C17 Ryd(3p) 0.004568359 - 1.026985661
223 C17 Val(2p) 1.021586778 - -0.095344568
224 C17 Ryd(3p) 0.001390688 - 0.688063687
225 C17 Ryd(3d) 0.000669977 - 2.309058019
226 C17 Ryd(3d) 0.000543325 - 2.031014004
227 C17 Ryd(3d) 0.000488009 - 2.025414999
228 C17 Ryd(3d) 0.000709898 - 2.310209018
229 C17 Ryd(3d) 0.000391854 - 2.114377828
230 C18 Cor(1S) 1.999040645 - -10.046351751
231 C18 Val(2S) 0.948803087 - -0.163457470
232 C18 Ryd(3S) 0.000623478 - 1.214415193
233 C18 Ryd(4S) 0.000047380 - 4.017673639
234 C18 Val(2p) 1.127212780 - -0.053620870
235 C18 Ryd(3p) 0.003888287 - 0.961813451
236 C18 Val(2p) 1.097922119 - -0.055047591
237 C18 Ryd(3p) 0.003856185 - 0.856837623
238 C18 Val(2p) 1.036266956 - -0.097188545
239 C18 Ryd(3p) 0.001230922 - 0.720811781
240 C18 Ryd(3d) 0.000778766 - 2.320703212
241 C18 Ryd(3d) 0.000554826 - 1.975603924
242 C18 Ryd(3d) 0.000489420 - 2.130244351
243 C18 Ryd(3d) 0.000566290 - 2.347095837
244 C18 Ryd(3d) 0.000351183 - 2.127169495
245 H19 Val(1S) 0.763988530 - 0.086158513
246 H19 Ryd(2S) 0.001047688 - 0.605928347
247 H20 Val(1S) 0.760603103 - 0.092095726
248 H20 Ryd(2S) 0.000844832 - 0.561963318
249 H21 Val(1S) 0.761178875 - 0.093536845
250 H21 Ryd(2S) 0.000810328 - 0.562174880
251 H22 Val(1S) 0.758958445 - 0.095821499
252 H22 Ryd(2S) 0.000825971 - 0.564710872
253 H23 Val(1S) 0.750486857 - 0.101962343
254 H23 Ryd(2S) 0.001166890 - 0.625183235
255 C24 Cor(1S) 1.999379800 - -10.086473397
256 C24 Val(2S) 0.843300086 - -0.126778997
257 C24 Ryd(3S) 0.008606561 - 1.202091694
258 C24 Ryd(4S) 0.000279591 - 3.689319633
259 C24 Val(2p) 0.916838793 - -0.084304890
260 C24 Ryd(3p) 0.004206125 - 0.808236255
261 C24 Val(2p) 0.997815647 - 0.067647494
262 C24 Ryd(3p) 0.018568790 - 0.783598367
263 C24 Val(2p) 0.935800170 - -0.091795991
264 C24 Ryd(3p) 0.000361527 - 0.633426851
265 C24 Ryd(3d) 0.000782013 - 2.534156522
266 C24 Ryd(3d) 0.000042675 - 1.779319347
267 C24 Ryd(3d) 0.001107852 - 2.381045896
268 C24 Ryd(3d) 0.000510998 - 2.867019637
269 C24 Ryd(3d) 0.000170740 - 2.192390267
270 N25 Cor(1S) 1.999637218 - -14.069635442
271 N25 Val(2S) 1.588969367 - -0.572206240
272 N25 Ryd(3S) 0.003951041 - 1.865821248
273 N25 Ryd(4S) 0.000006074 - 4.081193525
274 N25 Val(2p) 1.098593566 - -0.138956174
275 N25 Ryd(3p) 0.000242470 - 0.854705480
276 N25 Val(2p) 1.507417374 - -0.173977876
277 N25 Ryd(3p) 0.002031926 - 0.802028426
278 N25 Val(2p) 1.107155524 - -0.138257694
279 N25 Ryd(3p) 0.000608743 - 0.809651020
280 N25 Ryd(3d) 0.004106388 - 1.998011525
281 N25 Ryd(3d) 0.000111737 - 1.755448791
282 N25 Ryd(3d) 0.004062867 - 1.880290138
283 N25 Ryd(3d) 0.003816194 - 2.323423082
284 N25 Ryd(3d) 0.001310831 - 1.970964398
285 H26 Val(1S) 0.763553686 - 0.069740357
286 H26 Ryd(2S) 0.001368834 - 0.668913383
287 H27 Val(1S) 0.763050112 - 0.081342828
288 H27 Ryd(2S) 0.001003150 - 0.580441310
289 H28 Val(1S) 0.748115660 - 0.092394994
290 H28 Ryd(2S) 0.001194346 - 0.570049731
291 H29 Val(1S) 0.768004282 - 0.070031993
292 H29 Ryd(2S) 0.000506109 - 0.587939506
293 H30 Val(1S) 0.791405758 - 0.047316298
294 H30 Ryd(2S) 0.001700533 - 0.640740694
295 H31 Val(1S) 0.791869131 - 0.046890556
296 H31 Ryd(2S) 0.001704493 - 0.640504135

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(20.73%)p3.81(79.00%)d0.01(0.27%) 0.637920932 - -0.075334429
2 BD(1)O2(C1) 2s(28.32%)p2.53(71.62%)d0.00(0.06%) 1.363441903 - -0.470329804
3 BD(1)C1(H29) 1s(26.20%)p2.81(73.73%)d0.00(0.07%) 1.230455929 - -0.156042169
4 BD(1)H29(C1) 29s(100.00%) 0.768003793 - 0.070492762
5 BD(1)C1(H30) 1s(26.57%)p2.76(73.35%)d0.00(0.07%) 1.222930055 - -0.164515516
6 BD(1)H30(C1) 30s(100.00%) 0.791391253 - 0.049759562
7 BD(1)C1(H31) 1s(26.56%)p2.76(73.36%)d0.00(0.07%) 1.222502128 - -0.164489455
8 BD(1)H31(C1) 31s(100.00%) 0.791854567 - 0.049337618
9 BD(1)O2(C3) 2s(33.61%)p1.97(66.33%)d0.00(0.07%) 1.352113108 - -0.488073687
10 BD(1)C3(O2) 3s(25.09%)p2.98(74.69%)d0.01(0.22%) 0.668845453 - -0.049670366
11 BD(1)C3(C4) 3s(36.59%)p1.73(63.37%)d0.00(0.04%) 1.008828373 - -0.078537958
12 BD(1)C4(C3) 4s(33.74%)p1.96(66.22%)d0.00(0.05%) 0.988609823 - -0.068514199
13 BD(1)C3(C8) 3s(38.13%)p1.62(61.84%)d0.00(0.04%) 1.008409130 - -0.083672221
14 BD(1)C8(C3) 8s(33.80%)p1.96(66.15%)d0.00(0.05%) 1.001759115 - -0.076537901
15 BD(2)C3(C8) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.957894941 - -0.120650864
16 BD(2)C8(C3) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.067398559 - -0.117313431
17 BD(1)C4(C5) 4s(36.11%)p1.77(63.85%)d0.00(0.04%) 0.995342312 - -0.051963261
18 BD(1)C5(C4) 5s(35.93%)p1.78(64.03%)d0.00(0.04%) 0.994276516 - -0.056579899
19 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.039108527 - -0.111550447
20 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.972908043 - -0.111554154
21 BD(1)C4(H28) 4s(30.13%)p2.32(69.83%)d0.00(0.05%) 1.242801558 - -0.145815988
22 BD(1)H28(C4) 28s(100.00%) 0.748112908 - 0.093433209
23 BD(1)C5(C6) 5s(34.97%)p1.86(64.99%)d0.00(0.04%) 0.977591319 - -0.056634444
24 BD(1)C6(C5) 6s(32.87%)p2.04(67.10%)d0.00(0.04%) 1.018282217 - -0.074606265
25 BD(1)C5(H27) 5s(29.05%)p2.44(70.90%)d0.00(0.05%) 1.230812275 - -0.146045640
26 BD(1)H27(C5) 27s(100.00%) 0.763047807 - 0.082268911
27 BD(1)C6(C7) 6s(34.34%)p1.91(65.63%)d0.00(0.03%) 1.023296431 - -0.076908174
28 BD(1)C7(C6) 7s(34.58%)p1.89(65.38%)d0.00(0.04%) 0.975826502 - -0.046224063
29 BD(2)C6(C7) 6s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.059151835 - -0.106733056
30 BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.951242215 - -0.105565098
31 BD(1)C6(C11) 6s(32.75%)p2.05(67.21%)d0.00(0.04%) 1.008878266 - -0.089124605
32 BD(1)C11(C6) 11s(35.44%)p1.82(64.52%)d0.00(0.04%) 0.989770947 - -0.080935520
33 BD(1)C7(C8) 7s(35.29%)p1.83(64.67%)d0.00(0.04%) 0.986344608 - -0.051025058
34 BD(1)C8(C7) 8s(36.14%)p1.77(63.82%)d0.00(0.04%) 1.002069858 - -0.056384440
35 BD(1)C7(H10) 7s(30.10%)p2.32(69.85%)d0.00(0.05%) 1.251314422 - -0.138136801
36 BD(1)H10(C7) 10s(100.00%) 0.742619206 - 0.113252384
37 BD(1)C8(H9) 8s(30.01%)p2.33(69.94%)d0.00(0.05%) 1.235837334 - -0.147939513
38 BD(1)H9(C8) 9s(100.00%) 0.755201441 - 0.084840061
39 BD(1)C11(C12) 11s(37.70%)p1.65(62.26%)d0.00(0.04%) 0.969926116 - -0.045913024
40 BD(1)C12(C11) 12s(38.06%)p1.63(61.91%)d0.00(0.03%) 1.022170194 - -0.069247630
41 BD(2)C11(C12) 11s(0.07%)p99.99(99.87%)d0.81(0.06%) 0.936717437 - -0.117234885
42 BD(2)C12(C11) 12s(0.05%)p99.99(99.92%)d0.61(0.03%) 1.098680751 - -0.121924222
43 BD(1)C11(H26) 11s(26.81%)p2.73(73.13%)d0.00(0.06%) 1.222092854 - -0.142041530
44 BD(1)H26(C11) 26s(100.00%) 0.763550729 - 0.070802348
45 BD(1)C12(C13) 12s(33.21%)p2.01(66.76%)d0.00(0.03%) 1.015872734 - -0.097971079
46 BD(1)C13(C12) 13s(31.18%)p2.21(68.78%)d0.00(0.04%) 0.976532162 - -0.088250670
47 BD(1)C12(C24) 12s(28.64%)p2.49(71.30%)d0.00(0.06%) 1.014140669 - -0.098571591
48 BD(1)C24(C12) 24s(53.33%)p0.87(46.63%)d0.00(0.03%) 0.998878699 - -0.111089246
49 BD(1)C13(C14) 13s(34.31%)p1.91(65.66%)d0.00(0.03%) 1.023972284 - -0.072937107
50 BD(1)C14(C13) 14s(34.57%)p1.89(65.38%)d0.00(0.04%) 0.971599316 - -0.044339713
51 BD(2)C13(C14) 13s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.014612722 - -0.104117210
52 BD(2)C14(C13) 14s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.989321334 - -0.102931089
53 BD(1)C13(C18) 13s(34.47%)p1.90(65.49%)d0.00(0.03%) 1.021428441 - -0.072837803
54 BD(1)C18(C13) 18s(34.77%)p1.87(65.19%)d0.00(0.04%) 0.974794765 - -0.047430131
55 BD(1)C14(C15) 14s(35.66%)p1.80(64.31%)d0.00(0.04%) 1.002336159 - -0.053203938
56 BD(1)C15(C14) 15s(35.19%)p1.84(64.77%)d0.00(0.04%) 0.991645838 - -0.048009962
57 BD(1)C14(H23) 14s(29.73%)p2.36(70.22%)d0.00(0.05%) 1.243199728 - -0.138710709
58 BD(1)H23(C14) 23s(100.00%) 0.750483081 - 0.103174575
59 BD(1)C15(C16) 15s(35.18%)p1.84(64.78%)d0.00(0.04%) 0.999062567 - -0.054017331
60 BD(1)C16(C15) 16s(35.12%)p1.85(64.84%)d0.00(0.04%) 0.997712977 - -0.052596932
61 BD(2)C15(C16) 15s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.991097951 - -0.102898323
62 BD(2)C16(C15) 16s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994769917 - -0.104065927
63 BD(1)C15(H22) 15s(29.59%)p2.38(70.36%)d0.00(0.05%) 1.235473305 - -0.137690885
64 BD(1)H22(C15) 22s(100.00%) 0.758957026 - 0.096555267
65 BD(1)C16(C17) 16s(35.03%)p1.85(64.93%)d0.00(0.04%) 0.996007813 - -0.052772291
66 BD(1)C17(C16) 17s(35.22%)p1.84(64.74%)d0.00(0.04%) 1.000569324 - -0.056080099
67 BD(1)C16(H21) 16s(29.81%)p2.35(70.14%)d0.00(0.05%) 1.234015422 - -0.138951967
68 BD(1)H21(C16) 21s(100.00%) 0.761177472 - 0.094265606
69 BD(1)C17(C18) 17s(35.22%)p1.84(64.74%)d0.00(0.04%) 0.990302555 - -0.049592628
70 BD(1)C18(C17) 18s(35.78%)p1.79(64.18%)d0.00(0.04%) 1.003477802 - -0.056223577
71 BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994301487 - -0.104594427
72 BD(2)C18(C17) 18s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005372641 - -0.107519829
73 BD(1)C17(H20) 17s(29.53%)p2.39(70.42%)d0.00(0.05%) 1.233746624 - -0.139406391
74 BD(1)H20(C17) 20s(100.00%) 0.760601699 - 0.092824578
75 BD(1)C18(H19) 18s(29.40%)p2.40(70.54%)d0.00(0.05%) 1.230232539 - -0.141428084
76 BD(1)H19(C18) 19s(100.00%) 0.763986407 - 0.087054376
77 BD(1)C24(N25) 24s(46.84%)p1.13(53.14%)d0.00(0.02%) 0.853531339 - 0.068889816
78 BD(1)N25(C24) 25s(46.27%)p1.15(53.39%)d0.01(0.34%) 1.151535412 - -0.222332317
79 BD(2)C24(N25) 24s(0.01%)p1.00(99.93%)d0.00(0.06%) 0.914452896 - -0.090700958
80 BD(2)N25(C24) 25s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.091426135 - -0.137212388
81 BD(3)C24(N25) 24s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.936286468 - -0.090493077
82 BD(3)N25(C24) 25s(0.00%)p1.00(99.63%)d0.00(0.37%) 1.108956020 - -0.137010487
83 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999425001 - -10.141346089
84 CR(1)O2 s(100.00%) 1.999738802 - -18.983261203
85 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998809453 - -10.126194735
86 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999026291 - -10.047642038
87 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999087348 - -10.055726078
88 CR(1)C6 s(100.00%) 1.999013832 - -10.055706254
89 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999080240 - -10.051082075
90 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999029816 - -10.051980374
91 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999062087 - -10.069774996
92 CR(1)C12 s(100.00%) 1.998786206 - -10.080736989
93 CR(1)C13 s(100.00%)p0.00(0.00%) 1.998988921 - -10.059127064
94 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999048695 - -10.043798519
95 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999104328 - -10.046862658
96 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999096021 - -10.047729251
97 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999100509 - -10.048282316
98 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999044075 - -10.046713816
99 CR(1)C24 s(100.00%)p0.00(0.00%) 1.999377713 - -10.086554071
100 CR(1)N25 s(100.00%)p0.00(0.00%) 1.999632958 - -14.071480021
101 LP(1)O2 s(38.05%)p1.63(61.89%)d0.00(0.06%) 1.963744725 - -0.550549551
102 LP(2)O2 s(0.00%)p1.00(99.91%)d0.00(0.09%) 1.826285866 - -0.316187536
103 LP(1)N25 s(53.79%)p0.86(46.15%)d0.00(0.06%) 1.967591180 - -0.508831104
104 RY*(1)C1 s(20.33%)p2.49(50.55%)d1.43(29.12%) 0.002294692 - 1.144243493
105 RY*(2)C1 s(0.80%)p99.99(95.92%)d4.09(3.28%) 0.001597386 - 0.733958468
106 RY*(3)C1 s(0.00%)p1.00(0.46%)d99.99(99.54%) 0.001437448 - 1.970398172
107 RY*(4)C1 s(8.97%)p2.53(22.68%)d7.62(68.34%) 0.000387285 - 1.679692195
108 RY*(5)C1 s(0.00%)p1.00(95.59%)d0.05(4.41%) 0.000251636 - 0.603118144
109 RY*(6)C1 s(12.83%)p0.25(3.26%)d6.54(83.91%) 0.000028940 - 1.999000659
110 RY*(7)C1 s(0.51%)p7.83(3.97%)d99.99(95.52%) 0.000001579 - 1.915361471
111 RY*(8)C1 s(58.86%)p0.45(26.76%)d0.24(14.38%) 0.000002189 - 1.108501723
112 RY*(9)C1 s(96.85%)p0.01(1.02%)d0.02(2.13%) 0.000001807 - 4.067182232
113 RY*(10)C1 s(0.78%)p0.42(0.33%)d99.99(98.89%) 0.000003763 - 2.091589355
114 RY*(1)O2 s(19.87%)p3.58(71.13%)d0.45(9.01%) 0.002828603 - 1.142544759
115 RY*(2)O2 s(0.00%)p1.00(97.32%)d0.03(2.68%) 0.002329666 - 1.045353162
116 RY*(3)O2 s(11.90%)p6.18(73.55%)d1.22(14.56%) 0.000605151 - 1.747565293
117 RY*(4)O2 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000252651 - 1.989601445
118 RY*(5)O2 s(64.57%)p0.32(20.53%)d0.23(14.90%) 0.000165599 - 2.092868886
119 RY*(6)O2 s(35.44%)p0.57(20.27%)d1.25(44.29%) 0.000089221 - 2.807082591
120 RY*(7)O2 s(60.03%)p0.11(6.45%)d0.56(33.52%) 0.000039298 - 3.193395290
121 RY*(8)O2 s(0.92%)p2.62(2.42%)d99.99(96.66%) 0.000011193 - 1.912766460
122 RY*(9)O2 s(4.61%)p1.51(6.96%)d19.20(88.44%) 0.000012402 - 2.331170362
123 RY*(10)O2 s(2.69%)p0.60(1.61%)d35.54(95.70%) 0.000008435 - 2.195961198
124 RY*(1)C3 s(1.15%)p83.93(96.91%)d1.68(1.94%) 0.007241449 - 0.950353685
125 RY*(2)C3 s(0.03%)p99.99(85.37%)d99.99(14.59%) 0.004377372 - 1.220970236
126 RY*(3)C3 s(0.00%)p1.00(0.39%)d99.99(99.61%) 0.002331295 - 1.950088762
127 RY*(4)C3 s(54.23%)p0.02(1.01%)d0.83(44.76%) 0.001676065 - 1.845756756
128 RY*(5)C3 s(0.00%)p1.00(1.07%)d92.38(98.93%) 0.000768440 - 1.886652272
129 RY*(6)C3 s(0.00%)p1.00(98.58%)d0.01(1.42%) 0.000448586 - 0.660612361
130 RY*(7)C3 s(17.21%)p0.73(12.63%)d4.08(70.16%) 0.000276171 - 1.998132532
131 RY*(8)C3 s(30.39%)p0.12(3.51%)d2.18(66.11%) 0.000150472 - 1.948431137
132 RY*(9)C3 s(75.60%)p0.01(0.44%)d0.32(23.96%) 0.000080572 - 3.749604948
133 RY*(10)C3 s(21.56%)p0.01(0.25%)d3.63(78.18%) 0.000013136 - 2.507782138
134 RY*(1)C4 s(0.23%)p99.99(94.84%)d21.60(4.93%) 0.004796173 - 1.218533553
135 RY*(2)C4 s(0.09%)p99.99(97.84%)d23.99(2.08%) 0.003342237 - 0.780582089
136 RY*(3)C4 s(0.03%)p99.99(94.17%)d99.99(5.80%) 0.000623403 - 0.678655609
137 RY*(4)C4 s(0.02%)p99.99(3.32%)d99.99(96.66%) 0.000499972 - 1.899869788
138 RY*(5)C4 s(97.86%)p0.00(0.19%)d0.02(1.95%) 0.000466151 - 1.159858304
139 RY*(6)C4 s(0.69%)p3.42(2.37%)d99.99(96.93%) 0.000097496 - 2.345524959
140 RY*(7)C4 s(83.04%)p0.00(0.04%)d0.20(16.92%) 0.000036180 - 3.875964721
141 RY*(8)C4 s(0.61%)p4.12(2.51%)d99.99(96.88%) 0.000033964 - 1.799786470
142 RY*(9)C4 s(3.58%)p1.30(4.66%)d25.64(91.76%) 0.000022838 - 2.296571187
143 RY*(10)C4 s(13.88%)p0.02(0.22%)d6.19(85.90%) 0.000018701 - 2.532712329
144 RY*(1)C5 s(0.05%)p99.99(93.12%)d99.99(6.84%) 0.004835003 - 1.295131196
145 RY*(2)C5 s(0.17%)p99.99(97.50%)d13.83(2.33%) 0.002614706 - 0.795817180
146 RY*(3)C5 s(0.01%)p1.00(3.18%)d30.41(96.81%) 0.000778375 - 1.900694593
147 RY*(4)C5 s(0.04%)p99.99(89.27%)d99.99(10.69%) 0.000372876 - 0.722031295
148 RY*(5)C5 s(96.99%)p0.00(0.30%)d0.03(2.70%) 0.000288962 - 1.103097910
149 RY*(6)C5 s(8.16%)p0.22(1.81%)d11.03(90.03%) 0.000094837 - 2.456862955
150 RY*(7)C5 s(49.66%)p0.03(1.68%)d0.98(48.66%) 0.000046315 - 3.176031138
151 RY*(8)C5 s(3.08%)p2.30(7.09%)d29.13(89.83%) 0.000017692 - 1.822211903
152 RY*(9)C5 s(4.52%)p1.20(5.42%)d19.91(90.06%) 0.000019244 - 2.452133298
153 RY*(10)C5 s(37.36%)p0.02(0.76%)d1.66(61.87%) 0.000014640 - 2.896526976
154 RY*(1)C6 s(0.69%)p99.99(95.30%)d5.86(4.01%) 0.005758226 - 1.225473211
155 RY*(2)C6 s(0.58%)p99.99(94.01%)d9.30(5.41%) 0.004884214 - 1.301082121
156 RY*(3)C6 s(0.33%)p99.99(62.14%)d99.99(37.52%) 0.000768533 - 1.159644605
157 RY*(4)C6 s(0.03%)p99.99(6.94%)d99.99(93.03%) 0.000576265 - 1.830462301
158 RY*(5)C6 s(10.31%)p2.47(25.47%)d6.23(64.22%) 0.000408219 - 1.545814561
159 RY*(6)C6 s(84.80%)p0.08(7.08%)d0.10(8.12%) 0.000374681 - 1.240864287
160 RY*(7)C6 s(12.00%)p0.27(3.24%)d7.06(84.76%) 0.000154441 - 2.489758274
161 RY*(8)C6 s(19.20%)p0.17(3.19%)d4.04(77.61%) 0.000074626 - 2.663625190
162 RY*(9)C6 s(47.60%)p0.06(2.68%)d1.04(49.72%) 0.000050502 - 3.261305773
163 RY*(10)C6 s(24.51%)p0.00(0.02%)d3.08(75.47%) 0.000011236 - 2.717161122
164 RY*(1)C7 s(0.13%)p99.99(93.31%)d51.89(6.57%) 0.004684027 - 1.302945327
165 RY*(2)C7 s(0.26%)p99.99(97.29%)d9.26(2.44%) 0.002567283 - 0.870034890
166 RY*(3)C7 s(0.39%)p18.95(7.47%)d99.99(92.14%) 0.000763306 - 1.841440490
167 RY*(4)C7 s(5.15%)p15.68(80.75%)d2.74(14.10%) 0.000446071 - 0.809284717
168 RY*(5)C7 s(91.33%)p0.06(5.18%)d0.04(3.49%) 0.000359341 - 1.160053936
169 RY*(6)C7 s(6.59%)p0.28(1.84%)d13.90(91.57%) 0.000083445 - 2.424800740
170 RY*(7)C7 s(74.56%)p0.01(0.45%)d0.34(24.99%) 0.000043434 - 3.700570561
171 RY*(8)C7 s(0.79%)p8.88(6.98%)d99.99(92.23%) 0.000036903 - 2.287858839
172 RY*(9)C7 s(2.15%)p2.91(6.27%)d42.54(91.58%) 0.000016900 - 1.820932629
173 RY*(10)C7 s(18.68%)p0.03(0.61%)d4.32(80.71%) 0.000013603 - 2.571913923
174 RY*(1)C8 s(0.11%)p99.99(92.93%)d62.08(6.95%) 0.003894487 - 1.277126043
175 RY*(2)C8 s(0.12%)p99.99(98.58%)d11.03(1.30%) 0.002727087 - 0.836691518
176 RY*(3)C8 s(0.05%)p99.99(76.58%)d99.99(23.37%) 0.000632089 - 0.919488250
177 RY*(4)C8 s(0.02%)p99.99(19.73%)d99.99(80.25%) 0.000527027 - 1.674234199
178 RY*(5)C8 s(94.74%)p0.00(0.07%)d0.05(5.19%) 0.000384836 - 1.185730301
179 RY*(6)C8 s(5.20%)p0.29(1.50%)d17.96(93.30%) 0.000079188 - 2.370550555
180 RY*(7)C8 s(72.42%)p0.00(0.35%)d0.38(27.23%) 0.000037722 - 3.687105507
181 RY*(8)C8 s(2.19%)p3.01(6.61%)d41.56(91.19%) 0.000041089 - 2.222718328
182 RY*(9)C8 s(1.62%)p2.29(3.72%)d58.40(94.66%) 0.000028597 - 1.816572739
183 RY*(10)C8 s(23.58%)p0.00(0.04%)d3.24(76.38%) 0.000012136 - 2.738899385
184 RY*(1)H9 s(100.00%) 0.000854722 - 0.621186108
185 RY*(1)H10 s(100.00%) 0.001893128 - 0.709350593
186 RY*(1)C11 s(0.45%)p99.99(95.61%)d8.83(3.95%) 0.005801204 - 1.208508187
187 RY*(2)C11 s(0.18%)p99.99(97.23%)d14.16(2.59%) 0.002774269 - 0.959881221
188 RY*(3)C11 s(1.74%)p7.32(12.76%)d49.02(85.49%) 0.000854341 - 1.784144839
189 RY*(4)C11 s(18.88%)p3.88(73.30%)d0.41(7.82%) 0.000534819 - 0.818690844
190 RY*(5)C11 s(73.64%)p0.17(12.50%)d0.19(13.86%) 0.000388937 - 1.229861328
191 RY*(6)C11 s(5.49%)p0.62(3.42%)d16.58(91.08%) 0.000081350 - 2.236563540
192 RY*(7)C11 s(76.15%)p0.00(0.16%)d0.31(23.70%) 0.000049657 - 3.695379290
193 RY*(8)C11 s(0.33%)p11.41(3.75%)d99.99(95.92%) 0.000041486 - 2.393421097
194 RY*(9)C11 s(2.07%)p0.66(1.36%)d46.72(96.57%) 0.000020665 - 1.853809899
195 RY*(10)C11 s(21.05%)p0.01(0.12%)d3.75(78.83%) 0.000016612 - 2.581158446
196 RY*(1)C12 s(0.26%)p99.99(94.77%)d19.10(4.97%) 0.005723542 - 1.228479276
197 RY*(2)C12 s(1.40%)p64.21(89.71%)d6.36(8.89%) 0.002765085 - 1.100264980
198 RY*(3)C12 s(1.92%)p41.29(79.40%)d9.72(18.68%) 0.001275886 - 1.089641521
199 RY*(4)C12 s(88.60%)p0.02(1.74%)d0.11(9.66%) 0.000842094 - 1.505805866
200 RY*(5)C12 s(5.38%)p1.88(10.14%)d15.69(84.47%) 0.000492965 - 1.855828653
201 RY*(6)C12 s(0.26%)p27.44(7.24%)d99.99(92.50%) 0.000275181 - 1.903973720
202 RY*(7)C12 s(1.48%)p7.62(11.24%)d59.13(87.28%) 0.000217653 - 2.155742845
203 RY*(8)C12 s(27.31%)p0.15(3.99%)d2.52(68.70%) 0.000104544 - 2.676543296
204 RY*(9)C12 s(64.07%)p0.03(1.86%)d0.53(34.06%) 0.000057323 - 3.298250509
205 RY*(10)C12 s(9.36%)p0.00(0.02%)d9.69(90.63%) 0.000017252 - 2.459873075
206 RY*(1)C13 s(0.74%)p99.99(96.18%)d4.16(3.08%) 0.005532781 - 1.133601155
207 RY*(2)C13 s(1.93%)p47.76(92.28%)d3.00(5.79%) 0.004998947 - 1.282801758
208 RY*(3)C13 s(0.84%)p83.18(70.19%)d34.33(28.96%) 0.001141319 - 1.111653798
209 RY*(4)C13 s(1.26%)p1.53(1.93%)d76.87(96.81%) 0.000676209 - 1.911473271
210 RY*(5)C13 s(89.54%)p0.07(5.85%)d0.05(4.61%) 0.000413167 - 1.084719466
211 RY*(6)C13 s(4.45%)p5.62(24.99%)d15.87(70.57%) 0.000356670 - 1.689166152
212 RY*(7)C13 s(1.82%)p1.47(2.67%)d52.50(95.51%) 0.000118452 - 2.384209317
213 RY*(8)C13 s(25.79%)p0.14(3.59%)d2.74(70.62%) 0.000086385 - 2.821797553
214 RY*(9)C13 s(48.04%)p0.05(2.40%)d1.03(49.56%) 0.000061224 - 3.270749017
215 RY*(10)C13 s(25.62%)p0.00(0.02%)d2.90(74.36%) 0.000009320 - 2.737993882
216 RY*(1)C14 s(0.05%)p99.99(92.79%)d99.99(7.15%) 0.004578372 - 1.284660736
217 RY*(2)C14 s(0.04%)p99.99(97.19%)d78.03(2.77%) 0.002292709 - 0.825908816
218 RY*(3)C14 s(0.37%)p90.62(33.84%)d99.99(65.79%) 0.000704349 - 1.497456825
219 RY*(4)C14 s(1.31%)p44.66(58.38%)d30.84(40.31%) 0.000462687 - 1.154980397
220 RY*(5)C14 s(96.22%)p0.02(1.56%)d0.02(2.22%) 0.000281472 - 1.110551099
221 RY*(6)C14 s(3.63%)p0.67(2.44%)d25.86(93.93%) 0.000089390 - 2.400956449
222 RY*(7)C14 s(53.81%)p0.03(1.48%)d0.83(44.71%) 0.000044946 - 3.243913611
223 RY*(8)C14 s(7.27%)p0.85(6.15%)d11.91(86.58%) 0.000030934 - 2.426746502
224 RY*(9)C14 s(29.90%)p0.09(2.71%)d2.25(67.39%) 0.000011400 - 2.609939587
225 RY*(10)C14 s(7.44%)p0.48(3.59%)d11.96(88.97%) 0.000012409 - 2.143573359
226 RY*(1)C15 s(0.34%)p99.99(92.52%)d20.89(7.14%) 0.004935975 - 1.271064860
227 RY*(2)C15 s(0.25%)p99.99(98.36%)d5.56(1.39%) 0.002921176 - 0.712092362
228 RY*(3)C15 s(0.02%)p32.20(0.60%)d99.99(99.38%) 0.000639223 - 1.940369666
229 RY*(4)C15 s(0.20%)p99.99(87.85%)d60.95(11.96%) 0.000379311 - 0.737226033
230 RY*(5)C15 s(97.27%)p0.00(0.42%)d0.02(2.31%) 0.000257651 - 1.164877023
231 RY*(6)C15 s(0.23%)p6.46(1.48%)d99.99(98.29%) 0.000102103 - 2.360082845
232 RY*(7)C15 s(51.69%)p0.01(0.41%)d0.93(47.89%) 0.000046013 - 3.363665728
233 RY*(8)C15 s(3.83%)p2.07(7.93%)d23.07(88.24%) 0.000005207 - 1.958456919
234 RY*(9)C15 s(9.95%)p0.77(7.66%)d8.28(82.38%) 0.000010196 - 2.175274493
235 RY*(10)C15 s(36.25%)p0.08(2.90%)d1.68(60.84%) 0.000005270 - 2.758791510
236 RY*(1)C16 s(0.45%)p99.99(91.77%)d17.47(7.79%) 0.004710253 - 1.277541062
237 RY*(2)C16 s(0.00%)p1.00(98.57%)d0.01(1.43%) 0.002678833 - 0.703115693
238 RY*(3)C16 s(0.02%)p99.99(6.22%)d99.99(93.76%) 0.000604854 - 1.858332549
239 RY*(4)C16 s(0.01%)p1.00(84.62%)d0.18(15.37%) 0.000511754 - 0.789161373
240 RY*(5)C16 s(96.34%)p0.00(0.06%)d0.04(3.60%) 0.000213504 - 1.135070502
241 RY*(6)C16 s(0.00%)p1.00(1.48%)d66.62(98.52%) 0.000101870 - 2.364571271
242 RY*(7)C16 s(53.64%)p0.00(0.20%)d0.86(46.16%) 0.000047010 - 3.407576919
243 RY*(8)C16 s(42.42%)p0.01(0.60%)d1.34(56.98%) 0.000004694 - 2.958566382
244 RY*(9)C16 s(4.30%)p1.87(8.02%)d20.40(87.68%) 0.000013228 - 2.110194836
245 RY*(10)C16 s(2.86%)p3.00(8.60%)d30.92(88.54%) 0.000001124 - 1.800606890
246 RY*(1)C17 s(0.31%)p99.99(92.52%)d23.37(7.18%) 0.004913839 - 1.267859043
247 RY*(2)C17 s(0.30%)p99.99(98.29%)d4.64(1.41%) 0.002908827 - 0.709319677
248 RY*(3)C17 s(0.22%)p15.96(3.58%)d99.99(96.19%) 0.000660309 - 1.897522975
249 RY*(4)C17 s(2.55%)p32.56(82.99%)d5.67(14.46%) 0.000395255 - 0.786194039
250 RY*(5)C17 s(94.79%)p0.03(2.64%)d0.03(2.57%) 0.000269771 - 1.127474173
251 RY*(6)C17 s(0.26%)p5.88(1.50%)d99.99(98.24%) 0.000101825 - 2.357107234
252 RY*(7)C17 s(54.33%)p0.01(0.31%)d0.83(45.35%) 0.000046095 - 3.410712963
253 RY*(8)C17 s(5.12%)p1.65(8.44%)d16.89(86.44%) 0.000004888 - 1.935782713
254 RY*(9)C17 s(8.05%)p0.92(7.37%)d10.50(84.57%) 0.000012571 - 2.193656196
255 RY*(10)C17 s(34.10%)p0.07(2.50%)d1.86(63.40%) 0.000005002 - 2.734361994
256 RY*(1)C18 s(0.11%)p99.99(92.67%)d67.02(7.22%) 0.004562980 - 1.276914540
257 RY*(2)C18 s(0.06%)p99.99(97.94%)d34.53(2.00%) 0.002544643 - 0.793454184
258 RY*(3)C18 s(0.24%)p37.17(8.83%)d99.99(90.94%) 0.000620024 - 1.831509648
259 RY*(4)C18 s(0.17%)p99.99(83.57%)d93.81(16.26%) 0.000483438 - 0.827012449
260 RY*(5)C18 s(97.71%)p0.00(0.15%)d0.02(2.15%) 0.000285726 - 1.100981576
261 RY*(6)C18 s(3.34%)p0.59(1.98%)d28.34(94.68%) 0.000101954 - 2.386969612
262 RY*(7)C18 s(59.34%)p0.01(0.44%)d0.68(40.22%) 0.000045690 - 3.424123376
263 RY*(8)C18 s(0.67%)p9.49(6.33%)d99.99(93.00%) 0.000045263 - 2.234795326
264 RY*(9)C18 s(28.68%)p0.13(3.78%)d2.35(67.54%) 0.000012550 - 2.585957430
265 RY*(10)C18 s(9.73%)p0.46(4.44%)d8.82(85.83%) 0.000008234 - 2.194299573
266 RY*(1)H19 s(100.00%) 0.001049810 - 0.605032485
267 RY*(1)H20 s(100.00%) 0.000846236 - 0.561234466
268 RY*(1)H21 s(100.00%) 0.000811731 - 0.561446119
269 RY*(1)H22 s(100.00%) 0.000827389 - 0.563977105
270 RY*(1)H23 s(100.00%) 0.001170666 - 0.623971003
271 RY*(1)C24 s(19.26%)p4.17(80.23%)d0.03(0.51%) 0.019061913 - 0.678343809
272 RY*(2)C24 s(0.18%)p99.99(92.82%)d39.67(7.00%) 0.003708147 - 0.914629077
273 RY*(3)C24 s(3.65%)p5.94(21.71%)d20.43(74.64%) 0.001165731 - 1.953008513
274 RY*(4)C24 s(78.63%)p0.21(16.42%)d0.06(4.95%) 0.000970810 - 1.185028646
275 RY*(5)C24 s(23.60%)p0.68(15.94%)d2.56(60.46%) 0.000152471 - 2.825386828
276 RY*(6)C24 s(37.64%)p0.17(6.36%)d1.49(56.00%) 0.000106493 - 3.344492474
277 RY*(7)C24 s(0.05%)p10.70(0.57%)d99.99(99.38%) 0.000019542 - 1.789745475
278 RY*(8)C24 s(0.01%)p99.99(60.39%)d99.99(39.59%) 0.000023426 - 1.384405475
279 RY*(9)C24 s(31.30%)p0.03(0.97%)d2.16(67.73%) 0.000027396 - 2.772075289
280 RY*(10)C24 s(5.50%)p0.90(4.94%)d16.29(89.56%) 0.000008327 - 2.011730638
281 RY*(1)N25 s(71.58%)p0.39(27.59%)d0.01(0.82%) 0.002190247 - 1.680436008
282 RY*(2)N25 s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.000511891 - 0.816912338
283 RY*(3)N25 s(24.63%)p2.06(50.79%)d1.00(24.58%) 0.000127653 - 1.431507662
284 RY*(4)N25 s(1.32%)p71.96(95.14%)d2.68(3.54%) 0.000032667 - 0.908563774
285 RY*(5)N25 s(98.95%)p0.01(1.00%)d0.00(0.05%) 0.000001004 - 4.072487256
286 RY*(6)N25 s(0.11%)p15.35(1.73%)d99.99(98.16%) 0.000002339 - 1.980232601
287 RY*(7)N25 s(0.01%)p1.00(1.07%)d92.64(98.92%) 0.000001675 - 1.745678871
288 RY*(8)N25 s(0.02%)p47.47(1.04%)d99.99(98.93%) 0.000002809 - 1.862977244
289 RY*(9)N25 s(2.81%)p6.71(18.84%)d27.92(78.36%) 0.000007658 - 1.972068337
290 RY*(10)N25 s(0.50%)p8.31(4.16%)d99.99(95.34%) 0.000001671 - 1.854506434
291 RY*(1)H26 s(100.00%) 0.001371791 - 0.667851391
292 RY*(1)H27 s(100.00%) 0.001005454 - 0.579515227
293 RY*(1)H28 s(100.00%) 0.001197097 - 0.569011516
294 RY*(1)H29 s(100.00%) 0.000506599 - 0.587478737
295 RY*(1)H30 s(100.00%) 0.001715038 - 0.638297430
296 RY*(1)H31 s(100.00%) 0.001719057 - 0.638057073

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 167, 168 1.992982025 - -0.824449063
2 BD(1)C1-H29 169, 170 1.991030155 - -0.534707215
3 BD(1)C1-H30 171, 172 1.995614435 - -0.537910836
4 BD(1)C1-H31 173, 174 1.995605536 - -0.537982429
5 BD(1)O2-C3 175, 176 1.992081276 - -0.910402393
6 BD(1)C3-C4 177, 178 1.974634848 - -0.700044910
7 BD(1)C3-C8 179, 180 1.981211564 - -0.710582536
8 BD(2)C3-C8 181, 182 1.626999919 - -0.259427289
9 BD(1)C4-C5 183, 184 1.977711262 - -0.705359101
10 BD(2)C4-C5 185, 186 1.716486364 - -0.256192579
11 BD(1)C4-H28 187, 188 1.979079370 - -0.523295838
12 BD(1)C5-C6 189, 190 1.974878843 - -0.681762438
13 BD(1)C5-H27 191, 192 1.981368639 - -0.526216479
14 BD(1)C6-C7 193, 194 1.974530249 - -0.688267735
15 BD(2)C6-C7 195, 196 1.614914911 - -0.244535663
16 BD(1)C6-C11 197, 198 1.976438219 - -0.672167258
17 BD(1)C7-C8 199, 200 1.975419550 - -0.697451479
18 BD(1)C7-H10 201, 202 1.978511498 - -0.520512003
19 BD(1)C8-H9 203, 204 1.978502716 - -0.530467694
20 BD(1)C11-C12 205, 206 1.972023792 - -0.737633534
21 BD(2)C11-C12 207, 208 1.828280269 - -0.275305086
22 BD(1)C11-H26 209, 210 1.972612495 - -0.521035378
23 BD(1)C12-C13 211, 212 1.960625256 - -0.647354373
24 BD(1)C12-C24 213, 214 1.978511791 - -0.723624184
25 BD(1)C13-C14 215, 216 1.973740129 - -0.685703482
26 BD(2)C13-C14 217, 218 1.633033215 - -0.243286764
27 BD(1)C13-C18 219, 220 1.973244738 - -0.687411991
28 BD(1)C14-C15 221, 222 1.979697083 - -0.689793837
29 BD(1)C14-H23 223, 224 1.980473846 - -0.516214926
30 BD(1)C15-C16 225, 226 1.981098394 - -0.688585487
31 BD(2)C15-C16 227, 228 1.654106984 - -0.243988394
32 BD(1)C15-H22 229, 230 1.982440226 - -0.518024162
33 BD(1)C16-C17 231, 232 1.980862590 - -0.688731437
34 BD(1)C16-H21 233, 234 1.983096554 - -0.520424578
35 BD(1)C17-C18 235, 236 1.979223976 - -0.692333956
36 BD(2)C17-C18 237, 238 1.678298089 - -0.247701232
37 BD(1)C17-H20 239, 240 1.982390799 - -0.520208778
38 BD(1)C18-H19 241, 242 1.981226593 - -0.522582086
39 BD(1)C24-N25 243, 244 1.995147390 - -1.039365551
40 BD(2)C24-N25 245, 246 1.983348577 - -0.332131824
41 BD(3)C24-N25 247, 248 1.959081197 - -0.330853060
42 CR(1)C1 249 1.999425001 - -10.141346089
43 CR(1)O2 250 1.999738802 - -18.983261203
44 CR(1)C3 251 1.998809453 - -10.126194735
45 CR(1)C4 252 1.999026291 - -10.047642038
46 CR(1)C5 253 1.999087348 - -10.055726078
47 CR(1)C6 254 1.999013832 - -10.055706254
48 CR(1)C7 255 1.999080240 - -10.051082075
49 CR(1)C8 256 1.999029816 - -10.051980374
50 CR(1)C11 257 1.999062087 - -10.069774996
51 CR(1)C12 258 1.998786206 - -10.080736989
52 CR(1)C13 259 1.998988921 - -10.059127064
53 CR(1)C14 260 1.999048695 - -10.043798519
54 CR(1)C15 261 1.999104328 - -10.046862658
55 CR(1)C16 262 1.999096021 - -10.047729251
56 CR(1)C17 263 1.999100509 - -10.048282316
57 CR(1)C18 264 1.999044075 - -10.046713816
58 CR(1)C24 265 1.999377713 - -10.086554071
59 CR(1)N25 266 1.999632957 - -14.071480014
60 LP(1)O2 267 1.963744724 - -0.550549551
61 LP(2)O2 268 1.826285866 - -0.316187536
62 LP(1)N25 269 1.967591179 - -0.508831103
63 RY*(1)C1 270 0.002294692 - 1.144243493
64 RY*(2)C1 271 0.001597386 - 0.733958468
65 RY*(3)C1 272 0.001437448 - 1.970398172
66 RY*(4)C1 273 0.000387285 - 1.679692195
67 RY*(5)C1 274 0.000251636 - 0.603118144
68 RY*(6)C1 275 0.000028940 - 1.999000659
69 RY*(7)C1 276 0.000001579 - 1.915361471
70 RY*(8)C1 277 0.000002189 - 1.108501723
71 RY*(9)C1 278 0.000001807 - 4.067182232
72 RY*(10)C1 279 0.000003763 - 2.091589355
73 RY*(1)O2 280 0.002828603 - 1.142544759
74 RY*(2)O2 281 0.002329666 - 1.045353162
75 RY*(3)O2 282 0.000605151 - 1.747565293
76 RY*(4)O2 283 0.000252651 - 1.989601445
77 RY*(5)O2 284 0.000165599 - 2.092868886
78 RY*(6)O2 285 0.000089221 - 2.807082591
79 RY*(7)O2 286 0.000039298 - 3.193395290
80 RY*(8)O2 287 0.000011193 - 1.912766460
81 RY*(9)O2 288 0.000012402 - 2.331170362
82 RY*(10)O2 289 0.000008435 - 2.195961198
83 RY*(1)C3 290 0.007241449 - 0.950353685
84 RY*(2)C3 291 0.004377372 - 1.220970236
85 RY*(3)C3 292 0.002331295 - 1.950088762
86 RY*(4)C3 293 0.001676065 - 1.845756756
87 RY*(5)C3 294 0.000768440 - 1.886652272
88 RY*(6)C3 295 0.000448586 - 0.660612361
89 RY*(7)C3 296 0.000276171 - 1.998132532
90 RY*(8)C3 297 0.000150472 - 1.948431137
91 RY*(9)C3 298 0.000080572 - 3.749604948
92 RY*(10)C3 299 0.000013136 - 2.507782138
93 RY*(1)C4 300 0.004796173 - 1.218533553
94 RY*(2)C4 301 0.003342237 - 0.780582089
95 RY*(3)C4 302 0.000623403 - 0.678655609
96 RY*(4)C4 303 0.000499972 - 1.899869788
97 RY*(5)C4 304 0.000466151 - 1.159858304
98 RY*(6)C4 305 0.000097496 - 2.345524959
99 RY*(7)C4 306 0.000036180 - 3.875964721
100 RY*(8)C4 307 0.000033964 - 1.799786470
101 RY*(9)C4 308 0.000022838 - 2.296571187
102 RY*(10)C4 309 0.000018701 - 2.532712329
103 RY*(1)C5 310 0.004835003 - 1.295131196
104 RY*(2)C5 311 0.002614706 - 0.795817180
105 RY*(3)C5 312 0.000778375 - 1.900694593
106 RY*(4)C5 313 0.000372876 - 0.722031295
107 RY*(5)C5 314 0.000288962 - 1.103097910
108 RY*(6)C5 315 0.000094837 - 2.456862955
109 RY*(7)C5 316 0.000046315 - 3.176031138
110 RY*(8)C5 317 0.000017692 - 1.822211903
111 RY*(9)C5 318 0.000019244 - 2.452133298
112 RY*(10)C5 319 0.000014640 - 2.896526976
113 RY*(1)C6 320 0.005758226 - 1.225473211
114 RY*(2)C6 321 0.004884214 - 1.301082121
115 RY*(3)C6 322 0.000768533 - 1.159644605
116 RY*(4)C6 323 0.000576265 - 1.830462301
117 RY*(5)C6 324 0.000408219 - 1.545814561
118 RY*(6)C6 325 0.000374681 - 1.240864287
119 RY*(7)C6 326 0.000154441 - 2.489758274
120 RY*(8)C6 327 0.000074626 - 2.663625190
121 RY*(9)C6 328 0.000050502 - 3.261305773
122 RY*(10)C6 329 0.000011236 - 2.717161122
123 RY*(1)C7 330 0.004684027 - 1.302945327
124 RY*(2)C7 331 0.002567283 - 0.870034890
125 RY*(3)C7 332 0.000763306 - 1.841440490
126 RY*(4)C7 333 0.000446071 - 0.809284717
127 RY*(5)C7 334 0.000359341 - 1.160053936
128 RY*(6)C7 335 0.000083445 - 2.424800740
129 RY*(7)C7 336 0.000043434 - 3.700570561
130 RY*(8)C7 337 0.000036903 - 2.287858839
131 RY*(9)C7 338 0.000016900 - 1.820932629
132 RY*(10)C7 339 0.000013603 - 2.571913923
133 RY*(1)C8 340 0.003894487 - 1.277126043
134 RY*(2)C8 341 0.002727087 - 0.836691518
135 RY*(3)C8 342 0.000632089 - 0.919488250
136 RY*(4)C8 343 0.000527027 - 1.674234199
137 RY*(5)C8 344 0.000384836 - 1.185730301
138 RY*(6)C8 345 0.000079188 - 2.370550555
139 RY*(7)C8 346 0.000037722 - 3.687105507
140 RY*(8)C8 347 0.000041089 - 2.222718328
141 RY*(9)C8 348 0.000028597 - 1.816572739
142 RY*(10)C8 349 0.000012136 - 2.738899385
143 RY*(1)H9 350 0.000854722 - 0.621186108
144 RY*(1)H10 351 0.001893128 - 0.709350593
145 RY*(1)C11 352 0.005801204 - 1.208508187
146 RY*(2)C11 353 0.002774269 - 0.959881221
147 RY*(3)C11 354 0.000854341 - 1.784144839
148 RY*(4)C11 355 0.000534819 - 0.818690844
149 RY*(5)C11 356 0.000388937 - 1.229861328
150 RY*(6)C11 357 0.000081350 - 2.236563540
151 RY*(7)C11 358 0.000049657 - 3.695379290
152 RY*(8)C11 359 0.000041486 - 2.393421097
153 RY*(9)C11 360 0.000020665 - 1.853809899
154 RY*(10)C11 361 0.000016612 - 2.581158446
155 RY*(1)C12 362 0.005723542 - 1.228479276
156 RY*(2)C12 363 0.002765085 - 1.100264980
157 RY*(3)C12 364 0.001275886 - 1.089641521
158 RY*(4)C12 365 0.000842094 - 1.505805866
159 RY*(5)C12 366 0.000492965 - 1.855828653
160 RY*(6)C12 367 0.000275181 - 1.903973720
161 RY*(7)C12 368 0.000217653 - 2.155742845
162 RY*(8)C12 369 0.000104544 - 2.676543296
163 RY*(9)C12 370 0.000057323 - 3.298250509
164 RY*(10)C12 371 0.000017252 - 2.459873075
165 RY*(1)C13 372 0.005532781 - 1.133601155
166 RY*(2)C13 373 0.004998947 - 1.282801758
167 RY*(3)C13 374 0.001141319 - 1.111653798
168 RY*(4)C13 375 0.000676209 - 1.911473271
169 RY*(5)C13 376 0.000413167 - 1.084719466
170 RY*(6)C13 377 0.000356670 - 1.689166152
171 RY*(7)C13 378 0.000118452 - 2.384209317
172 RY*(8)C13 379 0.000086385 - 2.821797553
173 RY*(9)C13 380 0.000061224 - 3.270749017
174 RY*(10)C13 381 0.000009320 - 2.737993882
175 RY*(1)C14 382 0.004578372 - 1.284660736
176 RY*(2)C14 383 0.002292709 - 0.825908816
177 RY*(3)C14 384 0.000704349 - 1.497456825
178 RY*(4)C14 385 0.000462687 - 1.154980397
179 RY*(5)C14 386 0.000281472 - 1.110551099
180 RY*(6)C14 387 0.000089390 - 2.400956449
181 RY*(7)C14 388 0.000044946 - 3.243913611
182 RY*(8)C14 389 0.000030934 - 2.426746502
183 RY*(9)C14 390 0.000011400 - 2.609939587
184 RY*(10)C14 391 0.000012409 - 2.143573359
185 RY*(1)C15 392 0.004935975 - 1.271064860
186 RY*(2)C15 393 0.002921176 - 0.712092362
187 RY*(3)C15 394 0.000639223 - 1.940369666
188 RY*(4)C15 395 0.000379311 - 0.737226033
189 RY*(5)C15 396 0.000257651 - 1.164877023
190 RY*(6)C15 397 0.000102103 - 2.360082845
191 RY*(7)C15 398 0.000046013 - 3.363665728
192 RY*(8)C15 399 0.000005207 - 1.958456919
193 RY*(9)C15 400 0.000010196 - 2.175274493
194 RY*(10)C15 401 0.000005270 - 2.758791510
195 RY*(1)C16 402 0.004710253 - 1.277541062
196 RY*(2)C16 403 0.002678833 - 0.703115693
197 RY*(3)C16 404 0.000604854 - 1.858332549
198 RY*(4)C16 405 0.000511754 - 0.789161373
199 RY*(5)C16 406 0.000213504 - 1.135070502
200 RY*(6)C16 407 0.000101870 - 2.364571271
201 RY*(7)C16 408 0.000047010 - 3.407576919
202 RY*(8)C16 409 0.000004694 - 2.958566382
203 RY*(9)C16 410 0.000013228 - 2.110194836
204 RY*(10)C16 411 0.000001124 - 1.800606890
205 RY*(1)C17 412 0.004913839 - 1.267859043
206 RY*(2)C17 413 0.002908827 - 0.709319677
207 RY*(3)C17 414 0.000660309 - 1.897522975
208 RY*(4)C17 415 0.000395255 - 0.786194039
209 RY*(5)C17 416 0.000269771 - 1.127474173
210 RY*(6)C17 417 0.000101825 - 2.357107234
211 RY*(7)C17 418 0.000046095 - 3.410712963
212 RY*(8)C17 419 0.000004888 - 1.935782713
213 RY*(9)C17 420 0.000012571 - 2.193656196
214 RY*(10)C17 421 0.000005002 - 2.734361994
215 RY*(1)C18 422 0.004562980 - 1.276914540
216 RY*(2)C18 423 0.002544643 - 0.793454184
217 RY*(3)C18 424 0.000620024 - 1.831509648
218 RY*(4)C18 425 0.000483438 - 0.827012449
219 RY*(5)C18 426 0.000285726 - 1.100981576
220 RY*(6)C18 427 0.000101954 - 2.386969612
221 RY*(7)C18 428 0.000045690 - 3.424123376
222 RY*(8)C18 429 0.000045263 - 2.234795326
223 RY*(9)C18 430 0.000012550 - 2.585957430
224 RY*(10)C18 431 0.000008234 - 2.194299573
225 RY*(1)H19 432 0.001049810 - 0.605032485
226 RY*(1)H20 433 0.000846236 - 0.561234466
227 RY*(1)H21 434 0.000811731 - 0.561446119
228 RY*(1)H22 435 0.000827389 - 0.563977105
229 RY*(1)H23 436 0.001170666 - 0.623971003
230 RY*(1)C24 437 0.019061913 - 0.678343809
231 RY*(2)C24 438 0.003708147 - 0.914629077
232 RY*(3)C24 439 0.001165731 - 1.953008513
233 RY*(4)C24 440 0.000970810 - 1.185028646
234 RY*(5)C24 441 0.000152471 - 2.825386828
235 RY*(6)C24 442 0.000106493 - 3.344492474
236 RY*(7)C24 443 0.000019542 - 1.789745475
237 RY*(8)C24 444 0.000023426 - 1.384405475
238 RY*(9)C24 445 0.000027396 - 2.772075289
239 RY*(10)C24 446 0.000008327 - 2.011730638
240 RY*(1)N25 447 0.002190247 - 1.680436008
241 RY*(2)N25 448 0.000511891 - 0.816912338
242 RY*(3)N25 449 0.000127653 - 1.431507662
243 RY*(4)N25 450 0.000032667 - 0.908563774
244 RY*(5)N25 451 0.000001004 - 4.072487256
245 RY*(6)N25 452 0.000002339 - 1.980232601
246 RY*(7)N25 453 0.000001675 - 1.745678871
247 RY*(8)N25 454 0.000002809 - 1.862977244
248 RY*(9)N25 455 0.000007658 - 1.972068337
249 RY*(10)N25 456 0.000001671 - 1.854506434
250 RY*(1)H26 457 0.001371791 - 0.667851391
251 RY*(1)H27 458 0.001005454 - 0.579515227
252 RY*(1)H28 459 0.001197097 - 0.569011516
253 RY*(1)H29 460 0.000506599 - 0.587478737
254 RY*(1)H30 461 0.001715038 - 0.638297430
255 RY*(1)H31 462 0.001719057 - 0.638057073
256 BD*(1)C1-O2 0.008380810 - 0.278784830
257 BD*(1)C1-H29 0.007429567 - 0.449157808
258 BD*(1)C1-H30 0.018706872 - 0.423154882
259 BD*(1)C1-H31 0.018751159 - 0.422830592
260 BD*(1)O2-C3 0.028877284 - 0.372658340
261 BD*(1)C3-C4 0.022803347 - 0.552992753
262 BD*(1)C3-C8 0.028956680 - 0.550372414
263 BD*(2)C3-C8 0.398293581 - 0.021462994
264 BD*(1)C4-C5 0.011907564 - 0.596815941
265 BD*(2)C4-C5 0.295530207 - 0.033087978
266 BD*(1)C4-H28 0.011835096 - 0.470913059
267 BD*(1)C5-C6 0.020994693 - 0.550521730
268 BD*(1)C5-H27 0.012491443 - 0.462439750
269 BD*(1)C6-C7 0.024592682 - 0.565135497
270 BD*(2)C6-C7 0.395479139 - 0.032237508
271 BD*(1)C6-C11 0.022210994 - 0.502107134
272 BD*(1)C7-C8 0.012994916 - 0.590041982
273 BD*(1)C7-H10 0.015422129 - 0.495627586
274 BD*(1)C8-H9 0.012536059 - 0.467368242
275 BD*(1)C11-C12 0.020072517 - 0.622472880
276 BD*(2)C11-C12 0.207117920 - 0.036145979
277 BD*(1)C11-H26 0.013031087 - 0.449796196
278 BD*(1)C12-C13 0.031779639 - 0.461132624
279 BD*(1)C12-C24 0.034507575 - 0.513963347
280 BD*(1)C13-C14 0.021831470 - 0.568426662
281 BD*(2)C13-C14 0.370900841 - 0.036238465
282 BD*(1)C13-C18 0.022978468 - 0.567144058
283 BD*(1)C14-C15 0.014284914 - 0.588579938
284 BD*(1)C14-H23 0.013208963 - 0.480678793
285 BD*(1)C15-C16 0.015677149 - 0.581971223
286 BD*(2)C15-C16 0.331760884 - 0.037024143
287 BD*(1)C15-H22 0.011990105 - 0.476888544
288 BD*(1)C16-C17 0.015714546 - 0.579879047
289 BD*(1)C16-H21 0.012096341 - 0.475738217
290 BD*(1)C17-C18 0.014556380 - 0.586517752
291 BD*(2)C17-C18 0.321376039 - 0.035586976
292 BD*(1)C17-H20 0.011957524 - 0.473626965
293 BD*(1)C18-H19 0.012992352 - 0.468208377
294 BD*(1)C24-N25 0.009919360 - 0.885923049
295 BD*(2)C24-N25 0.022530454 - 0.104218478
296 BD*(3)C24-N25 0.086161291 - 0.103349496

Quote

IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"