WebMO Job Summary

93707: C15H15O2N E-imine o-vanilin p-toluidine conformer 1, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C15H15NO2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -785.817056897 Hartree
Dipole Moment 1.9440 Debye
Server class (94467)
CPU time 104.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.3290199 0.04433133204
b 0.1586529 0.00529209110
c 0.1419867 0.00473616651

Partial Charges

Atom Symbol Charge
1 C -0.214465  
2 O -0.493666  
3 C 0.353313  
4 C -0.203063  
5 C -0.146530  
6 C -0.200791  
7 C 0.093278  
8 C 0.254533  
9 O -0.642029  
10 H 0.440140  
11 C 0.102671  
12 N -0.609801  
13 C 0.301458  
14 C -0.154443  
15 C -0.193417  
16 C 0.184493  
17 C -0.189790  
18 C -0.156234  
19 H 0.140669  
20 H 0.127141  
21 C -0.531959  
22 H 0.157275  
23 H 0.163923  
24 H 0.163923  
25 H 0.125333  
26 H 0.132785  
27 H 0.137727  
28 H 0.124618  
29 H 0.127250  
30 H 0.134821  
31 H 0.172157  
32 H 0.149340  
33 H 0.149340  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.173
2 - 2 - -19.15452
3 - 2 - -14.3425
4 - 2 - -10.25003
5 - 2 - -10.24264
6 - 2 - -10.24182
7 - 2 - -10.23768
8 - 2 - -10.223
9 - 2 - -10.19945
10 - 2 - -10.19508
11 - 2 - -10.19332
12 - 2 - -10.1912
13 - 2 - -10.19111
14 - 2 - -10.18891
15 - 2 - -10.18889
16 - 2 - -10.18801
17 - 2 - -10.18647
18 - 2 - -10.1845
19 - 2 - -1.06551
20 - 2 - -1.04008
21 - 2 - -0.93609
22 - 2 - -0.85436
23 - 2 - -0.84385
24 - 2 - -0.77995
25 - 2 - -0.75447
26 - 2 - -0.74718
27 - 2 - -0.7437
28 - 2 - -0.69543
29 - 2 - -0.68982
30 - 2 - -0.6445
31 - 2 - -0.61694
32 - 2 - -0.59806
33 - 2 - -0.5893
34 - 2 - -0.57388
35 - 2 - -0.53727
36 - 2 - -0.52333
37 - 2 - -0.50672
38 - 2 - -0.48116
39 - 2 - -0.47276
40 - 2 - -0.46596
41 - 2 - -0.46003
42 - 2 - -0.45571
43 - 2 - -0.44384
44 - 2 - -0.42581
45 - 2 - -0.42208
46 - 2 - -0.42152
47 - 2 - -0.41713
48 - 2 - -0.41309
49 - 2 - -0.39435
50 - 2 - -0.38714
51 - 2 - -0.38595
52 - 2 - -0.37331
53 - 2 - -0.35646
54 - 2 - -0.35265
55 - 2 - -0.34082
56 - 2 - -0.33948
57 - 2 - -0.33378
58 - 2 - -0.32528
59 - 2 - -0.31175
60 - 2 - -0.26517
61 - 2 - -0.25595
62 - 2 - -0.25244
63 - 2 - -0.21466
64 - 2 - -0.1979
65 - 0 - -0.06028
66 - 0 - -0.00246
67 - 0 - 0.01647
68 - 0 - 0.01926
69 - 0 - 0.06286
70 - 0 - 0.08992
71 - 0 - 0.09324
72 - 0 - 0.10331
73 - 0 - 0.10983
74 - 0 - 0.12257
75 - 0 - 0.12977
76 - 0 - 0.15043
77 - 0 - 0.15104
78 - 0 - 0.15282
79 - 0 - 0.15779
80 - 0 - 0.16823
81 - 0 - 0.16844
82 - 0 - 0.17978
83 - 0 - 0.18723
84 - 0 - 0.18935
85 - 0 - 0.19784
86 - 0 - 0.20164
87 - 0 - 0.22512
88 - 0 - 0.23126
89 - 0 - 0.23481
90 - 0 - 0.25541
91 - 0 - 0.27195
92 - 0 - 0.30652
93 - 0 - 0.31207
94 - 0 - 0.32389
95 - 0 - 0.33413
96 - 0 - 0.34285
97 - 0 - 0.34862
98 - 0 - 0.36473
99 - 0 - 0.38688
100 - 0 - 0.40706
101 - 0 - 0.43812
102 - 0 - 0.47722
103 - 0 - 0.50254
104 - 0 - 0.50326
105 - 0 - 0.51428
106 - 0 - 0.51598
107 - 0 - 0.51712
108 - 0 - 0.52952
109 - 0 - 0.53214
110 - 0 - 0.53726
111 - 0 - 0.55064
112 - 0 - 0.55503
113 - 0 - 0.55585
114 - 0 - 0.57436
115 - 0 - 0.57449
116 - 0 - 0.57839
117 - 0 - 0.58838
118 - 0 - 0.59641
119 - 0 - 0.59839
120 - 0 - 0.6053
121 - 0 - 0.60575
122 - 0 - 0.60835
123 - 0 - 0.61408
124 - 0 - 0.62294
125 - 0 - 0.62955
126 - 0 - 0.63044
127 - 0 - 0.65011
128 - 0 - 0.66487
129 - 0 - 0.67011
130 - 0 - 0.68176
131 - 0 - 0.6818
132 - 0 - 0.6965
133 - 0 - 0.7069
134 - 0 - 0.71119
135 - 0 - 0.73528
136 - 0 - 0.74262
137 - 0 - 0.75016
138 - 0 - 0.7832
139 - 0 - 0.78666
140 - 0 - 0.8062
141 - 0 - 0.82264
142 - 0 - 0.83035
143 - 0 - 0.83948
144 - 0 - 0.84473
145 - 0 - 0.8525
146 - 0 - 0.85497
147 - 0 - 0.86164
148 - 0 - 0.87272
149 - 0 - 0.87781
150 - 0 - 0.8835
151 - 0 - 0.88932
152 - 0 - 0.90154
153 - 0 - 0.91183
154 - 0 - 0.91973
155 - 0 - 0.92622
156 - 0 - 0.93819
157 - 0 - 0.95492
158 - 0 - 0.97217
159 - 0 - 0.98423
160 - 0 - 0.98588
161 - 0 - 1.00334
162 - 0 - 1.01589
163 - 0 - 1.02985
164 - 0 - 1.04184
165 - 0 - 1.05519
166 - 0 - 1.06885
167 - 0 - 1.08463
168 - 0 - 1.08968
169 - 0 - 1.11239
170 - 0 - 1.12205
171 - 0 - 1.13955
172 - 0 - 1.16578
173 - 0 - 1.18687
174 - 0 - 1.19937
175 - 0 - 1.20722
176 - 0 - 1.21463
177 - 0 - 1.23451
178 - 0 - 1.25036
179 - 0 - 1.26382
180 - 0 - 1.30344
181 - 0 - 1.31638
182 - 0 - 1.31842
183 - 0 - 1.32208
184 - 0 - 1.34267
185 - 0 - 1.36785
186 - 0 - 1.37323
187 - 0 - 1.39092
188 - 0 - 1.41415
189 - 0 - 1.41717
190 - 0 - 1.42893
191 - 0 - 1.45295
192 - 0 - 1.46895
193 - 0 - 1.47223
194 - 0 - 1.47447
195 - 0 - 1.47824
196 - 0 - 1.50092
197 - 0 - 1.51378
198 - 0 - 1.52428
199 - 0 - 1.53431
200 - 0 - 1.55802
201 - 0 - 1.57239
202 - 0 - 1.67356
203 - 0 - 1.68997
204 - 0 - 1.74858
205 - 0 - 1.75743
206 - 0 - 1.76298
207 - 0 - 1.7796
208 - 0 - 1.79333
209 - 0 - 1.80826
210 - 0 - 1.81568
211 - 0 - 1.82387
212 - 0 - 1.825
213 - 0 - 1.84887
214 - 0 - 1.85128
215 - 0 - 1.87375
216 - 0 - 1.90143
217 - 0 - 1.91038
218 - 0 - 1.91644
219 - 0 - 1.92414
220 - 0 - 1.93599
221 - 0 - 1.95052
222 - 0 - 1.97886
223 - 0 - 1.97998
224 - 0 - 1.98386
225 - 0 - 2.00144
226 - 0 - 2.03124
227 - 0 - 2.04522
228 - 0 - 2.05699
229 - 0 - 2.06826
230 - 0 - 2.10352
231 - 0 - 2.11514
232 - 0 - 2.12725
233 - 0 - 2.13378
234 - 0 - 2.14388
235 - 0 - 2.16028
236 - 0 - 2.17424
237 - 0 - 2.21175
238 - 0 - 2.2359
239 - 0 - 2.23638
240 - 0 - 2.24849
241 - 0 - 2.28722
242 - 0 - 2.29324
243 - 0 - 2.29849
244 - 0 - 2.31145
245 - 0 - 2.31349
246 - 0 - 2.326
247 - 0 - 2.33321
248 - 0 - 2.34271
249 - 0 - 2.36682
250 - 0 - 2.37435
251 - 0 - 2.38421
252 - 0 - 2.42222
253 - 0 - 2.47294
254 - 0 - 2.4837
255 - 0 - 2.51986
256 - 0 - 2.54755
257 - 0 - 2.55282
258 - 0 - 2.57353
259 - 0 - 2.61215
260 - 0 - 2.61519
261 - 0 - 2.61818
262 - 0 - 2.65803
263 - 0 - 2.66143
264 - 0 - 2.6828
265 - 0 - 2.69846
266 - 0 - 2.71079
267 - 0 - 2.74551
268 - 0 - 2.76979
269 - 0 - 2.80425
270 - 0 - 2.83185
271 - 0 - 2.84673
272 - 0 - 2.85246
273 - 0 - 2.90183
274 - 0 - 2.9151
275 - 0 - 2.96688
276 - 0 - 2.97119
277 - 0 - 3.04416
278 - 0 - 3.1202
279 - 0 - 3.24297
280 - 0 - 3.3008
281 - 0 - 3.42799
282 - 0 - 3.45947
283 - 0 - 3.97659
284 - 0 - 4.08477
285 - 0 - 4.09178
286 - 0 - 4.10031
287 - 0 - 4.1159
288 - 0 - 4.14857
289 - 0 - 4.15217
290 - 0 - 4.208
291 - 0 - 4.23077
292 - 0 - 4.25394
293 - 0 - 4.29325
294 - 0 - 4.33201
295 - 0 - 4.35173
296 - 0 - 4.42342
297 - 0 - 4.46855
298 - 0 - 4.59909
299 - 0 - 4.74159
300 - 0 - 5.01122
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31545  
2 O -0.50774  
3 C 0.27202  
4 C -0.29377  
5 C -0.25549  
6 C -0.21615  
7 C -0.19065  
8 C 0.35871  
9 O -0.67902  
10 H 0.51393  
11 C 0.13391  
12 N -0.52454  
13 C 0.12784  
14 C -0.23921  
15 C -0.22151  
16 C -0.03135  
17 C -0.22818  
18 C -0.21172  
19 H 0.24377  
20 H 0.23548  
21 C -0.68898  
22 H 0.23800  
23 H 0.24344  
24 H 0.24344  
25 H 0.23384  
26 H 0.23011  
27 H 0.18940  
28 H 0.23213  
29 H 0.23808  
30 H 0.23922  
31 H 0.22994  
32 H 0.20025  
33 H 0.20025  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999431593 - -10.128080221
2 C1 Val(2S) 1.097979033 - -0.275494391
3 C1 Ryd(3S) 0.001440055 - 1.150629862
4 C1 Ryd(4S) 0.000025556 - 4.188835743
5 C1 Val(2p) 1.229556094 - -0.102460994
6 C1 Ryd(3p) 0.002706302 - 0.766088936
7 C1 Val(2p) 0.752069546 - -0.062042343
8 C1 Ryd(3p) 0.003027804 - 0.532960001
9 C1 Val(2p) 1.222307299 - -0.096984066
10 C1 Ryd(3p) 0.000238549 - 0.594229507
11 C1 Ryd(3d) 0.001126818 - 1.977763580
12 C1 Ryd(3d) 0.000571970 - 1.919344956
13 C1 Ryd(3d) 0.001927577 - 2.023449556
14 C1 Ryd(3d) 0.001967911 - 2.242285520
15 C1 Ryd(3d) 0.001077349 - 2.105554552
16 O2 Cor(1S) 1.999740574 - -18.964631510
17 O2 Val(2S) 1.587815367 - -0.851033311
18 O2 Ryd(3S) 0.000813602 - 2.180780023
19 O2 Ryd(4S) 0.000058246 - 3.565560508
20 O2 Val(2p) 1.579527166 - -0.305717871
21 O2 Ryd(3p) 0.001974182 - 1.213238489
22 O2 Val(2p) 1.490772303 - -0.293732292
23 O2 Ryd(3p) 0.001429871 - 1.452858663
24 O2 Val(2p) 1.837389919 - -0.296235635
25 O2 Ryd(3p) 0.002675794 - 1.067884151
26 O2 Ryd(3d) 0.001381604 - 2.389855303
27 O2 Ryd(3d) 0.001415840 - 1.960717343
28 O2 Ryd(3d) 0.000678457 - 1.952051428
29 O2 Ryd(3d) 0.001290527 - 2.676124016
30 O2 Ryd(3d) 0.000776975 - 2.316291907
31 C3 Cor(1S) 1.998766119 - -10.107257164
32 C3 Val(2S) 0.830550997 - -0.133869571
33 C3 Ryd(3S) 0.001510425 - 1.166751419
34 C3 Ryd(4S) 0.000140030 - 3.944600109
35 C3 Val(2p) 0.817156403 - -0.010478596
36 C3 Ryd(3p) 0.008830371 - 1.009532798
37 C3 Val(2p) 1.033162457 - -0.046916566
38 C3 Ryd(3p) 0.004503815 - 1.031392541
39 C3 Val(2p) 1.026281820 - -0.109599215
40 C3 Ryd(3p) 0.000798165 - 0.662984165
41 C3 Ryd(3d) 0.001237738 - 2.466346099
42 C3 Ryd(3d) 0.002124381 - 1.975007228
43 C3 Ryd(3d) 0.000661742 - 1.916193559
44 C3 Ryd(3d) 0.001775231 - 2.516973722
45 C3 Ryd(3d) 0.000482252 - 2.397090460
46 C4 Cor(1S) 1.999047530 - -10.044334166
47 C4 Val(2S) 0.959413514 - -0.168743136
48 C4 Ryd(3S) 0.000603887 - 1.190295229
49 C4 Ryd(4S) 0.000061962 - 4.052530874
50 C4 Val(2p) 1.073829318 - -0.042326791
51 C4 Ryd(3p) 0.003823841 - 0.821597327
52 C4 Val(2p) 1.200189525 - -0.057618098
53 C4 Ryd(3p) 0.003831269 - 1.156502422
54 C4 Val(2p) 1.049309255 - -0.106583333
55 C4 Ryd(3p) 0.000879368 - 0.636225988
56 C4 Ryd(3d) 0.000633469 - 2.442207717
57 C4 Ryd(3d) 0.000623452 - 1.950254940
58 C4 Ryd(3d) 0.000343412 - 1.805630204
59 C4 Ryd(3d) 0.000720988 - 2.431964092
60 C4 Ryd(3d) 0.000461861 - 2.317268841
61 C5 Cor(1S) 1.999100056 - -10.037081023
62 C5 Val(2S) 0.950638173 - -0.156428967
63 C5 Ryd(3S) 0.000645317 - 1.361571948
64 C5 Ryd(4S) 0.000025135 - 3.883242554
65 C5 Val(2p) 1.139813033 - -0.040537781
66 C5 Ryd(3p) 0.005015681 - 0.991564481
67 C5 Val(2p) 1.112105143 - -0.034976924
68 C5 Ryd(3p) 0.005099524 - 0.854828080
69 C5 Val(2p) 1.039339630 - -0.096636281
70 C5 Ryd(3p) 0.000932576 - 0.628140249
71 C5 Ryd(3d) 0.000823622 - 2.388417250
72 C5 Ryd(3d) 0.000391044 - 1.852477726
73 C5 Ryd(3d) 0.000501967 - 1.910817612
74 C5 Ryd(3d) 0.000625940 - 2.404864543
75 C5 Ryd(3d) 0.000435972 - 2.309334717
76 C6 Cor(1S) 1.999067973 - -10.039391820
77 C6 Val(2S) 0.944899786 - -0.153894377
78 C6 Ryd(3S) 0.000544319 - 1.346074112
79 C6 Ryd(4S) 0.000038260 - 3.904440891
80 C6 Val(2p) 1.155552761 - -0.044349191
81 C6 Ryd(3p) 0.004536442 - 1.065530702
82 C6 Val(2p) 1.090986745 - -0.035846216
83 C6 Ryd(3p) 0.004091733 - 0.850378413
84 C6 Val(2p) 1.012889706 - -0.099612184
85 C6 Ryd(3p) 0.000751550 - 0.627530983
86 C6 Ryd(3d) 0.000808020 - 2.394121246
87 C6 Ryd(3d) 0.000308808 - 1.836120846
88 C6 Ryd(3d) 0.000618326 - 1.930924158
89 C6 Ryd(3d) 0.000615842 - 2.458315089
90 C6 Ryd(3d) 0.000436657 - 2.319889644
91 C7 Cor(1S) 1.998974333 - -10.045009711
92 C7 Val(2S) 0.886057614 - -0.139141818
93 C7 Ryd(3S) 0.000563498 - 1.088419224
94 C7 Ryd(4S) 0.000073720 - 4.175136485
95 C7 Val(2p) 1.102778267 - -0.055823934
96 C7 Ryd(3p) 0.006059360 - 1.210014687
97 C7 Val(2p) 1.085511577 - -0.055988558
98 C7 Ryd(3p) 0.004816125 - 1.248053772
99 C7 Val(2p) 1.102377317 - -0.103883748
100 C7 Ryd(3p) 0.000735432 - 0.705835491
101 C7 Ryd(3d) 0.000591284 - 2.524746263
102 C7 Ryd(3d) 0.000582336 - 1.931596760
103 C7 Ryd(3d) 0.000428936 - 1.905970433
104 C7 Ryd(3d) 0.000734024 - 2.526520944
105 C7 Ryd(3d) 0.000364792 - 2.383584692
106 C8 Cor(1S) 1.998792332 - -10.113629093
107 C8 Val(2S) 0.824438748 - -0.131559685
108 C8 Ryd(3S) 0.001592626 - 1.315188464
109 C8 Ryd(4S) 0.000144687 - 3.880127206
110 C8 Val(2p) 0.868046049 - -0.013644642
111 C8 Ryd(3p) 0.010409285 - 0.998457867
112 C8 Val(2p) 0.977143170 - -0.039732219
113 C8 Ryd(3p) 0.003876330 - 1.009132257
114 C8 Val(2p) 0.949694237 - -0.106841537
115 C8 Ryd(3p) 0.000448697 - 0.666469884
116 C8 Ryd(3d) 0.001429369 - 2.462013144
117 C8 Ryd(3d) 0.001849843 - 1.956497923
118 C8 Ryd(3d) 0.001162285 - 1.919434045
119 C8 Ryd(3d) 0.001786861 - 2.506033452
120 C8 Ryd(3d) 0.000474039 - 2.409710382
121 O9 Cor(1S) 1.999775070 - -18.938546212
122 O9 Val(2S) 1.647682603 - -0.875100824
123 O9 Ryd(3S) 0.000286483 - 2.008812320
124 O9 Ryd(4S) 0.000071826 - 3.855523681
125 O9 Val(2p) 1.668740420 - -0.306833572
126 O9 Ryd(3p) 0.001984923 - 1.175014310
127 O9 Val(2p) 1.552465533 - -0.289370140
128 O9 Ryd(3p) 0.001283069 - 1.438320322
129 O9 Val(2p) 1.798801529 - -0.285712380
130 O9 Ryd(3p) 0.001652357 - 0.991622234
131 O9 Ryd(3d) 0.001551769 - 2.652148103
132 O9 Ryd(3d) 0.002262796 - 1.946999077
133 O9 Ryd(3d) 0.000137842 - 1.823896926
134 O9 Ryd(3d) 0.001411248 - 2.377761621
135 O9 Ryd(3d) 0.000913179 - 2.340428143
136 H10 Val(1S) 0.481026566 - 0.155403556
137 H10 Ryd(2S) 0.005041505 - 0.768091782
138 C11 Cor(1S) 1.999245096 - -10.100658216
139 C11 Val(2S) 0.914605723 - -0.167725388
140 C11 Ryd(3S) 0.003812041 - 1.082939614
141 C11 Ryd(4S) 0.000116836 - 3.827785173
142 C11 Val(2p) 1.074217867 - -0.040828399
143 C11 Ryd(3p) 0.006028576 - 1.035101118
144 C11 Val(2p) 0.992693168 - -0.029934562
145 C11 Ryd(3p) 0.003230465 - 0.874955919
146 C11 Val(2p) 0.866337807 - -0.120534605
147 C11 Ryd(3p) 0.000670214 - 0.589245783
148 C11 Ryd(3d) 0.001094452 - 2.418418652
149 C11 Ryd(3d) 0.000828490 - 1.840493001
150 C11 Ryd(3d) 0.001051680 - 1.910797612
151 C11 Ryd(3d) 0.001721214 - 2.472309195
152 C11 Ryd(3d) 0.000434402 - 2.273095144
153 N12 Cor(1S) 1.999328861 - -14.152759597
154 N12 Val(2S) 1.337045751 - -0.508955659
155 N12 Ryd(3S) 0.002149617 - 1.888103328
156 N12 Ryd(4S) 0.000058102 - 3.688307545
157 N12 Val(2p) 1.624219065 - -0.224193819
158 N12 Ryd(3p) 0.006124763 - 1.237576918
159 N12 Val(2p) 1.289864190 - -0.183311316
160 N12 Ryd(3p) 0.003415424 - 1.341151449
161 N12 Val(2p) 1.255986709 - -0.192798699
162 N12 Ryd(3p) 0.001745002 - 0.816438191
163 N12 Ryd(3d) 0.000976376 - 2.556670711
164 N12 Ryd(3d) 0.001588305 - 1.893407810
165 N12 Ryd(3d) 0.000508079 - 1.957263795
166 N12 Ryd(3d) 0.000993547 - 2.507592586
167 N12 Ryd(3d) 0.000539339 - 2.327244688
168 C13 Cor(1S) 1.998956621 - -10.078467068
169 C13 Val(2S) 0.839990739 - -0.121372876
170 C13 Ryd(3S) 0.001392814 - 1.086550329
171 C13 Ryd(4S) 0.000101827 - 4.038006771
172 C13 Val(2p) 1.093447427 - -0.045637815
173 C13 Ryd(3p) 0.006559270 - 1.035294572
174 C13 Val(2p) 0.903457208 - -0.014202887
175 C13 Ryd(3p) 0.007167015 - 1.081101482
176 C13 Val(2p) 1.015821366 - -0.101948983
177 C13 Ryd(3p) 0.000869635 - 0.675652215
178 C13 Ryd(3d) 0.001279276 - 2.538925776
179 C13 Ryd(3d) 0.000571336 - 1.922130873
180 C13 Ryd(3d) 0.001051366 - 1.931660216
181 C13 Ryd(3d) 0.001127544 - 2.433693220
182 C13 Ryd(3d) 0.000370807 - 2.360627903
183 C14 Cor(1S) 1.999027957 - -10.044137324
184 C14 Val(2S) 0.951996301 - -0.162570397
185 C14 Ryd(3S) 0.000692927 - 1.170905947
186 C14 Ryd(4S) 0.000059811 - 4.073807403
187 C14 Val(2p) 1.162221127 - -0.048070215
188 C14 Ryd(3p) 0.004362938 - 1.068589890
189 C14 Val(2p) 1.102775102 - -0.044358452
190 C14 Ryd(3p) 0.003250448 - 0.896617768
191 C14 Val(2p) 1.011669886 - -0.105917946
192 C14 Ryd(3p) 0.000437645 - 0.629698362
193 C14 Ryd(3d) 0.000835227 - 2.403099000
194 C14 Ryd(3d) 0.000344311 - 1.843449485
195 C14 Ryd(3d) 0.000497307 - 1.908855346
196 C14 Ryd(3d) 0.000603603 - 2.463400171
197 C14 Ryd(3d) 0.000437305 - 2.328995786
198 C15 Cor(1S) 1.999038421 - -10.041088568
199 C15 Val(2S) 0.949550424 - -0.158447290
200 C15 Ryd(3S) 0.000669997 - 1.255351353
201 C15 Ryd(4S) 0.000046987 - 3.984798184
202 C15 Val(2p) 1.164851156 - -0.049419343
203 C15 Ryd(3p) 0.005052370 - 1.040626755
204 C15 Val(2p) 1.092147977 - -0.037730544
205 C15 Ryd(3p) 0.003976328 - 0.842675636
206 C15 Val(2p) 1.002953773 - -0.102331577
207 C15 Ryd(3p) 0.000414615 - 0.629508569
208 C15 Ryd(3d) 0.000811230 - 2.383849077
209 C15 Ryd(3d) 0.000345867 - 1.843394765
210 C15 Ryd(3d) 0.000516472 - 1.916923115
211 C15 Ryd(3d) 0.000708627 - 2.428304034
212 C15 Ryd(3d) 0.000427269 - 2.308024638
213 C16 Cor(1S) 1.999029616 - -10.049320391
214 C16 Val(2S) 0.886241491 - -0.142239865
215 C16 Ryd(3S) 0.000415429 - 1.033135995
216 C16 Ryd(4S) 0.000051973 - 4.213927323
217 C16 Val(2p) 1.086028981 - -0.039863724
218 C16 Ryd(3p) 0.004085421 - 0.892405246
219 C16 Val(2p) 1.063303554 - -0.044788765
220 C16 Ryd(3p) 0.004727978 - 1.190374310
221 C16 Val(2p) 0.982905589 - -0.092987785
222 C16 Ryd(3p) 0.001629510 - 0.691868543
223 C16 Ryd(3d) 0.000828321 - 2.470803289
224 C16 Ryd(3d) 0.000526677 - 1.932718050
225 C16 Ryd(3d) 0.000591417 - 1.908123936
226 C16 Ryd(3d) 0.000659116 - 2.420436498
227 C16 Ryd(3d) 0.000324681 - 2.320789045
228 C17 Cor(1S) 1.999026260 - -10.038237853
229 C17 Val(2S) 0.951409693 - -0.156720000
230 C17 Ryd(3S) 0.000526652 - 1.316632443
231 C17 Ryd(4S) 0.000045207 - 3.927326883
232 C17 Val(2p) 1.160790335 - -0.045717632
233 C17 Ryd(3p) 0.004882702 - 1.034851786
234 C17 Val(2p) 1.098768103 - -0.037147667
235 C17 Ryd(3p) 0.003923619 - 0.851222014
236 C17 Val(2p) 1.005534575 - -0.100077686
237 C17 Ryd(3p) 0.000465345 - 0.626690617
238 C17 Ryd(3d) 0.000822347 - 2.389532831
239 C17 Ryd(3d) 0.000372450 - 1.850627398
240 C17 Ryd(3d) 0.000485771 - 1.912831587
241 C17 Ryd(3d) 0.000700112 - 2.419665993
242 C17 Ryd(3d) 0.000422794 - 2.316229385
243 C18 Cor(1S) 1.999049350 - -10.038777362
244 C18 Val(2S) 0.957637294 - -0.160679840
245 C18 Ryd(3S) 0.000722309 - 1.225692691
246 C18 Ryd(4S) 0.000055823 - 4.036243523
247 C18 Val(2p) 1.159703294 - -0.046478629
248 C18 Ryd(3p) 0.004919655 - 1.044823308
249 C18 Val(2p) 1.094393678 - -0.033964065
250 C18 Ryd(3p) 0.004991575 - 0.865142181
251 C18 Val(2p) 0.986926985 - -0.098854140
252 C18 Ryd(3p) 0.000596097 - 0.629051131
253 C18 Ryd(3d) 0.000833714 - 2.405808010
254 C18 Ryd(3d) 0.000354773 - 1.843992255
255 C18 Ryd(3d) 0.000495118 - 1.916078562
256 C18 Ryd(3d) 0.000615589 - 2.418263220
257 C18 Ryd(3d) 0.000429069 - 2.327426885
258 H19 Val(1S) 0.754854790 - 0.100377560
259 H19 Ryd(2S) 0.001370297 - 0.595971745
260 H20 Val(1S) 0.763521218 - 0.093267757
261 H20 Ryd(2S) 0.000998270 - 0.580422861
262 C21 Cor(1S) 1.999389409 - -10.054130773
263 C21 Val(2S) 1.095922974 - -0.254995078
264 C21 Ryd(3S) 0.000201789 - 1.349941981
265 C21 Ryd(4S) 0.000007166 - 4.165481784
266 C21 Val(2p) 1.254504019 - -0.089729875
267 C21 Ryd(3p) 0.002660558 - 0.672180951
268 C21 Val(2p) 1.086168286 - -0.071895483
269 C21 Ryd(3p) 0.000918260 - 0.523048309
270 C21 Val(2p) 1.245685523 - -0.088963013
271 C21 Ryd(3p) 0.000244130 - 0.629075194
272 C21 Ryd(3d) 0.000566934 - 2.117548465
273 C21 Ryd(3d) 0.000723152 - 2.033345811
274 C21 Ryd(3d) 0.000623785 - 1.920595593
275 C21 Ryd(3d) 0.000722097 - 2.203155726
276 C21 Ryd(3d) 0.000644517 - 2.120315791
277 H22 Val(1S) 0.761180595 - 0.083770279
278 H22 Ryd(2S) 0.000815365 - 0.656926824
279 H23 Val(1S) 0.755608577 - 0.081318698
280 H23 Ryd(2S) 0.000947772 - 0.648449948
281 H24 Val(1S) 0.755608577 - 0.081318698
282 H24 Ryd(2S) 0.000947772 - 0.648449948
283 H25 Val(1S) 0.765100367 - 0.089077384
284 H25 Ryd(2S) 0.001055492 - 0.570201334
285 H26 Val(1S) 0.768875062 - 0.084465025
286 H26 Ryd(2S) 0.001017812 - 0.634426946
287 H27 Val(1S) 0.808152405 - 0.050543859
288 H27 Ryd(2S) 0.002445347 - 0.673937172
289 H28 Val(1S) 0.766793276 - 0.088783387
290 H28 Ryd(2S) 0.001080972 - 0.586336356
291 H29 Val(1S) 0.761126971 - 0.099270282
292 H29 Ryd(2S) 0.000788453 - 0.568972586
293 H30 Val(1S) 0.759915642 - 0.088904863
294 H30 Ryd(2S) 0.000861310 - 0.634367847
295 H31 Val(1S) 0.769531633 - 0.082311170
296 H31 Ryd(2S) 0.000528479 - 0.600306318
297 H32 Val(1S) 0.797831619 - 0.054980920
298 H32 Ryd(2S) 0.001922367 - 0.654162608
299 H33 Val(1S) 0.797831619 - 0.054980920
300 H33 Ryd(2S) 0.001922367 - 0.654162608

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(21.09%)p3.73(78.65%)d0.01(0.27%) 0.643406446 - -0.059730142
2 BD(1)O2(C1) 2s(28.26%)p2.54(71.67%)d0.00(0.07%) 1.356580349 - -0.449916630
3 BD(1)C1(H31) 1s(26.16%)p2.82(73.76%)d0.00(0.07%) 1.229265309 - -0.142380374
4 BD(1)H31(C1) 31s(100.00%) 0.769530991 - 0.082837933
5 BD(1)C1(H32) 1s(26.41%)p2.78(73.52%)d0.00(0.07%) 1.218586284 - -0.151188995
6 BD(1)H32(C1) 32s(100.00%) 0.797812435 - 0.057767218
7 BD(1)C1(H33) 1s(26.41%)p2.78(73.52%)d0.00(0.07%) 1.218586284 - -0.151188995
8 BD(1)H33(C1) 33s(100.00%) 0.797812435 - 0.057767218
9 BD(1)O2(C3) 2s(32.77%)p2.05(67.16%)d0.00(0.07%) 1.342349775 - -0.462817075
10 BD(1)C3(O2) 3s(25.26%)p2.95(74.53%)d0.01(0.21%) 0.673868678 - -0.035741790
11 BD(1)C3(C4) 3s(39.41%)p1.54(60.55%)d0.00(0.03%) 1.006647306 - -0.065108529
12 BD(1)C4(C3) 4s(34.38%)p1.91(65.58%)d0.00(0.05%) 0.998546607 - -0.060636099
13 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.026277864 - -0.109488037
14 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.049681295 - -0.106602176
15 BD(1)C3(C8) 3s(35.15%)p1.84(64.81%)d0.00(0.04%) 1.004881118 - -0.075755585
16 BD(1)C8(C3) 8s(35.50%)p1.82(64.46%)d0.00(0.04%) 1.001784580 - -0.076070919
17 BD(1)C4(C5) 4s(35.97%)p1.78(63.99%)d0.00(0.03%) 1.007683107 - -0.054735192
18 BD(1)C5(C4) 5s(34.28%)p1.92(65.68%)d0.00(0.04%) 0.982490959 - -0.045759916
19 BD(1)C4(H30) 4s(29.60%)p2.38(70.35%)d0.00(0.05%) 1.230544425 - -0.136636190
20 BD(1)H30(C4) 30s(100.00%) 0.759914615 - 0.089542104
21 BD(1)C5(C6) 5s(35.79%)p1.79(64.17%)d0.00(0.04%) 0.991668073 - -0.036354341
22 BD(1)C6(C5) 6s(36.40%)p1.75(63.57%)d0.00(0.04%) 1.002373797 - -0.042374677
23 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.039828553 - -0.097344585
24 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.013155049 - -0.099483919
25 BD(1)C5(H29) 5s(29.90%)p2.34(70.05%)d0.00(0.05%) 1.232724973 - -0.130768966
26 BD(1)H29(C5) 29s(100.00%) 0.761125844 - 0.099925273
27 BD(1)C6(C7) 6s(34.09%)p1.93(65.86%)d0.00(0.04%) 0.964961793 - -0.040247632
28 BD(1)C7(C6) 7s(34.78%)p1.87(65.19%)d0.00(0.03%) 1.026841539 - -0.069508390
29 BD(1)C6(H28) 6s(29.46%)p2.39(70.49%)d0.00(0.05%) 1.227528729 - -0.134531149
30 BD(1)H28(C6) 28s(100.00%) 0.766790598 - 0.089780998
31 BD(1)C7(C8) 7s(33.14%)p2.02(66.82%)d0.00(0.04%) 1.023838801 - -0.081030945
32 BD(1)C8(C7) 8s(38.05%)p1.63(61.91%)d0.00(0.04%) 0.983534811 - -0.057780991
33 BD(2)C7(C8) 7s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.102317487 - -0.103888078
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.949371005 - -0.105666236
35 BD(1)C7(C11) 7s(32.02%)p2.12(67.94%)d0.00(0.04%) 1.025126296 - -0.093619785
36 BD(1)C11(C7) 11s(35.88%)p1.79(64.08%)d0.00(0.04%) 0.974912819 - -0.069150131
37 BD(1)C8(O9) 8s(26.23%)p2.81(73.57%)d0.01(0.20%) 0.689639322 - -0.039357187
38 BD(1)O9(C8) 9s(33.37%)p1.99(66.55%)d0.00(0.07%) 1.319557322 - -0.453066486
39 BD(1)O9(H10) 9s(26.11%)p2.83(73.79%)d0.00(0.09%) 1.581253924 - -0.468640633
40 BD(1)H10(O9) 10s(100.00%) 0.480532620 - 0.172878303
41 BD(1)C11(N12) 11s(32.79%)p2.05(67.11%)d0.00(0.10%) 0.798684123 - 0.019266975
42 BD(1)N12(C11) 12s(39.90%)p1.51(60.05%)d0.00(0.05%) 1.199353232 - -0.283996778
43 BD(2)C11(N12) 11s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.866881203 - -0.117041533
44 BD(2)N12(C11) 12s(0.00%)p1.00(99.87%)d0.00(0.13%) 1.258034830 - -0.190375945
45 BD(1)C11(H27) 11s(31.40%)p2.18(68.54%)d0.00(0.06%) 1.213535843 - -0.161453153
46 BD(1)H27(C11) 27s(100.00%) 0.808112148 - 0.054213274
47 BD(1)N12(C13) 12s(34.39%)p1.91(65.55%)d0.00(0.06%) 1.200339028 - -0.277468321
48 BD(1)C13(N12) 13s(28.45%)p2.51(71.45%)d0.00(0.10%) 0.811729524 - -0.037833802
49 BD(1)C13(C14) 13s(36.36%)p1.75(63.61%)d0.00(0.04%) 1.012787660 - -0.069663417
50 BD(1)C14(C13) 14s(34.46%)p1.90(65.50%)d0.00(0.04%) 0.995999075 - -0.054068040
51 BD(1)C13(C18) 13s(35.07%)p1.85(64.89%)d0.00(0.03%) 1.015229326 - -0.062665053
52 BD(1)C18(C13) 18s(34.71%)p1.88(65.25%)d0.00(0.04%) 0.982368739 - -0.045973150
53 BD(2)C13(C18) 13s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.015843033 - -0.102608604
54 BD(2)C18(C13) 18s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.987186960 - -0.098544875
55 BD(1)C14(C15) 14s(36.15%)p1.77(63.81%)d0.00(0.04%) 0.999341905 - -0.046946917
56 BD(1)C15(C14) 15s(35.58%)p1.81(64.38%)d0.00(0.04%) 0.990974060 - -0.046564437
57 BD(2)C14(C15) 14s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.011904073 - -0.105497280
58 BD(2)C15(C14) 15s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.003199583 - -0.102188975
59 BD(1)C14(H26) 14s(29.34%)p2.41(70.61%)d0.00(0.05%) 1.224874430 - -0.138159714
60 BD(1)H26(C14) 26s(100.00%) 0.768872780 - 0.085389919
61 BD(1)C15(C16) 15s(35.36%)p1.83(64.60%)d0.00(0.04%) 0.989301415 - -0.046526130
62 BD(1)C16(C15) 16s(33.86%)p1.95(66.10%)d0.00(0.04%) 1.009755583 - -0.058982496
63 BD(1)C15(H25) 15s(29.03%)p2.44(70.92%)d0.00(0.05%) 1.229823073 - -0.135636881
64 BD(1)H25(C15) 25s(100.00%) 0.765097786 - 0.090051632
65 BD(1)C16(C17) 16s(34.43%)p1.90(65.53%)d0.00(0.04%) 1.011842194 - -0.055689018
66 BD(1)C17(C16) 17s(35.42%)p1.82(64.54%)d0.00(0.04%) 0.986696083 - -0.041086078
67 BD(2)C16(C17) 16s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.983073753 - -0.093120963
68 BD(2)C17(C16) 17s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005820937 - -0.099967383
69 BD(1)C16(C21) 16s(31.67%)p2.16(68.30%)d0.00(0.03%) 1.015719850 - -0.104448299
70 BD(1)C21(C16) 21s(28.60%)p2.49(71.35%)d0.00(0.05%) 0.983876003 - -0.088310942
71 BD(1)C17(C18) 17s(35.35%)p1.83(64.61%)d0.00(0.04%) 0.996530223 - -0.047434880
72 BD(1)C18(C17) 18s(35.71%)p1.80(64.26%)d0.00(0.04%) 0.995082497 - -0.044990816
73 BD(1)C17(H20) 17s(29.19%)p2.42(70.76%)d0.00(0.05%) 1.231371139 - -0.134084529
74 BD(1)H20(C17) 20s(100.00%) 0.763518749 - 0.094225722
75 BD(1)C18(H19) 18s(29.55%)p2.38(70.40%)d0.00(0.05%) 1.237934295 - -0.132815328
76 BD(1)H19(C18) 19s(100.00%) 0.754851164 - 0.101557738
77 BD(1)C21(H22) 21s(24.11%)p3.15(75.83%)d0.00(0.06%) 1.234021160 - -0.132566144
78 BD(1)H22(C21) 22s(100.00%) 0.761180508 - 0.083964870
79 BD(1)C21(H23) 21s(23.64%)p3.23(76.30%)d0.00(0.06%) 1.233978917 - -0.134150369
80 BD(1)H23(C21) 23s(100.00%) 0.755607661 - 0.081958160
81 BD(1)C21(H24) 21s(23.64%)p3.23(76.30%)d0.00(0.06%) 1.233978917 - -0.134150369
82 BD(1)H24(C21) 24s(100.00%) 0.755607661 - 0.081958160
83 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999427735 - -10.127954284
84 CR(1)O2 s(100.00%) 1.999740553 - -18.965176100
85 CR(1)C3 s(100.00%) 1.998767262 - -10.107715905
86 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999049048 - -10.044826908
87 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999104113 - -10.037359328
88 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999072421 - -10.039683151
89 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998972936 - -10.045446424
90 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998796777 - -10.114007922
91 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999775198 - -18.939196041
92 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999245729 - -10.100985147
93 CR(1)N12 s(100.00%)p0.00(0.00%) 1.999329304 - -14.152518802
94 CR(1)C13 s(100.00%)p0.00(0.00%) 1.998952716 - -10.078809919
95 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999030039 - -10.044575280
96 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999042580 - -10.041426138
97 CR(1)C16 s(100.00%) 1.999029797 - -10.049668605
98 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999030275 - -10.038623966
99 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999052769 - -10.039115618
100 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999389889 - -10.053975684
101 LP(1)O2 s(38.94%)p1.57(60.99%)d0.00(0.06%) 1.962934844 - -0.533739033
102 LP(2)O2 s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.839188039 - -0.297111518
103 LP(1)O9 s(40.49%)p1.47(59.45%)d0.00(0.06%) 1.973368984 - -0.545052177
104 LP(2)O9 s(0.00%)p1.00(99.88%)d0.00(0.12%) 1.801156850 - -0.287328321
105 LP(1)N12 s(25.77%)p2.88(74.19%)d0.00(0.04%) 1.858214411 - -0.340915612
106 RY*(1)C1 s(19.94%)p2.48(49.38%)d1.54(30.68%) 0.002326489 - 1.175752697
107 RY*(2)C1 s(0.78%)p99.99(95.52%)d4.77(3.70%) 0.001636777 - 0.760852300
108 RY*(3)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.001528551 - 1.993123911
109 RY*(4)C1 s(9.18%)p2.65(24.36%)d7.24(66.46%) 0.000397529 - 1.676307020
110 RY*(5)C1 s(0.00%)p1.00(94.51%)d0.06(5.49%) 0.000250446 - 0.624658426
111 RY*(6)C1 s(13.73%)p0.23(3.19%)d6.05(83.08%) 0.000031777 - 2.031095430
112 RY*(7)C1 s(0.00%)p1.00(5.42%)d17.45(94.58%) 0.000000975 - 1.913627830
113 RY*(8)C1 s(59.00%)p0.45(26.71%)d0.24(14.28%) 0.000002587 - 1.123281996
114 RY*(9)C1 s(96.44%)p0.01(1.09%)d0.03(2.47%) 0.000001812 - 4.059091760
115 RY*(10)C1 s(0.87%)p0.23(0.20%)d99.99(98.93%) 0.000004458 - 2.110731617
116 RY*(1)O2 s(19.67%)p3.68(72.47%)d0.40(7.86%) 0.002962404 - 1.168660337
117 RY*(2)O2 s(0.00%)p1.00(97.42%)d0.03(2.58%) 0.002727669 - 1.068870387
118 RY*(3)O2 s(8.71%)p8.94(77.81%)d1.55(13.48%) 0.000672111 - 1.727094293
119 RY*(4)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000234446 - 2.009208654
120 RY*(5)O2 s(69.15%)p0.37(25.32%)d0.08(5.52%) 0.000185750 - 2.203374291
121 RY*(6)O2 s(89.66%)p0.03(2.44%)d0.09(7.90%) 0.000060420 - 3.558358261
122 RY*(7)O2 s(1.52%)p9.94(15.09%)d54.96(83.39%) 0.000068772 - 2.363238454
123 RY*(8)O2 s(10.82%)p0.53(5.77%)d7.71(83.41%) 0.000014485 - 2.502755187
124 RY*(9)O2 s(0.00%)p1.00(2.67%)d36.39(97.33%) 0.000009856 - 1.903449765
125 RY*(10)O2 s(0.50%)p2.52(1.27%)d99.99(98.23%) 0.000010953 - 2.267761941
126 RY*(1)C3 s(1.60%)p60.62(97.27%)d0.70(1.13%) 0.007609344 - 0.993952839
127 RY*(2)C3 s(0.13%)p99.99(82.88%)d99.99(16.99%) 0.004223000 - 1.319685356
128 RY*(3)C3 s(0.00%)p1.00(0.90%)d99.99(99.10%) 0.002366137 - 1.959606353
129 RY*(4)C3 s(63.72%)p0.05(2.87%)d0.52(33.41%) 0.001515154 - 1.694628578
130 RY*(5)C3 s(0.00%)p1.00(76.73%)d0.30(23.27%) 0.000689198 - 0.963870189
131 RY*(6)C3 s(0.00%)p1.00(22.42%)d3.46(77.58%) 0.000532909 - 1.630597233
132 RY*(7)C3 s(33.14%)p0.22(7.33%)d1.80(59.53%) 0.000293048 - 1.937263105
133 RY*(8)C3 s(4.98%)p1.83(9.13%)d17.23(85.88%) 0.000189185 - 2.253105138
134 RY*(9)C3 s(89.85%)p0.00(0.45%)d0.11(9.70%) 0.000087665 - 3.928148251
135 RY*(10)C3 s(6.75%)p0.03(0.17%)d13.80(93.08%) 0.000034077 - 2.391703793
136 RY*(1)C4 s(0.17%)p99.99(92.74%)d42.24(7.09%) 0.003610047 - 1.292573036
137 RY*(2)C4 s(0.59%)p99.99(98.02%)d2.37(1.39%) 0.002656551 - 0.844389849
138 RY*(3)C4 s(0.00%)p1.00(53.01%)d0.89(46.99%) 0.000913506 - 1.250973278
139 RY*(4)C4 s(0.00%)p1.00(44.04%)d1.27(55.96%) 0.000531329 - 1.358474885
140 RY*(5)C4 s(92.64%)p0.01(0.88%)d0.07(6.48%) 0.000367203 - 1.164129707
141 RY*(6)C4 s(3.47%)p0.48(1.65%)d27.36(94.88%) 0.000070470 - 2.391529367
142 RY*(7)C4 s(71.25%)p0.01(0.36%)d0.40(28.39%) 0.000041641 - 3.688835805
143 RY*(8)C4 s(0.00%)p1.00(3.00%)d32.36(97.00%) 0.000029357 - 1.782681812
144 RY*(9)C4 s(4.73%)p1.35(6.37%)d18.80(88.91%) 0.000035969 - 2.234188078
145 RY*(10)C4 s(27.20%)p0.00(0.08%)d2.67(72.72%) 0.000012093 - 2.780532857
146 RY*(1)C5 s(0.24%)p99.99(92.83%)d29.52(6.94%) 0.004800134 - 1.281963120
147 RY*(2)C5 s(0.00%)p1.00(98.90%)d0.01(1.09%) 0.003115786 - 0.708764497
148 RY*(3)C5 s(0.00%)p1.00(62.66%)d0.60(37.34%) 0.000737350 - 1.097656180
149 RY*(4)C5 s(0.00%)p1.00(29.48%)d2.39(70.52%) 0.000597501 - 1.556700211
150 RY*(5)C5 s(98.83%)p0.00(0.08%)d0.01(1.09%) 0.000266213 - 1.352178998
151 RY*(6)C5 s(0.28%)p3.93(1.12%)d99.99(98.60%) 0.000093257 - 2.388827183
152 RY*(7)C5 s(43.14%)p0.02(1.02%)d1.29(55.84%) 0.000040213 - 3.133341969
153 RY*(8)C5 s(12.73%)p0.48(6.16%)d6.37(81.11%) 0.000014466 - 2.263639355
154 RY*(9)C5 s(0.00%)p1.00(7.91%)d11.65(92.09%) 0.000001813 - 1.737787500
155 RY*(10)C5 s(44.80%)p0.00(0.00%)d1.23(55.19%) 0.000009411 - 3.046326307
156 RY*(1)C6 s(0.08%)p99.99(93.49%)d81.68(6.43%) 0.004692231 - 1.292937312
157 RY*(2)C6 s(0.12%)p99.99(97.49%)d20.72(2.39%) 0.002573161 - 0.782496678
158 RY*(3)C6 s(0.00%)p1.00(26.09%)d2.83(73.91%) 0.000773744 - 1.603668690
159 RY*(4)C6 s(0.00%)p1.00(67.63%)d0.48(32.37%) 0.000626001 - 1.032642025
160 RY*(5)C6 s(94.09%)p0.00(0.29%)d0.06(5.62%) 0.000227738 - 1.312496935
161 RY*(6)C6 s(2.24%)p1.27(2.83%)d42.39(94.93%) 0.000071592 - 2.339510774
162 RY*(7)C6 s(59.10%)p0.00(0.13%)d0.69(40.77%) 0.000042584 - 3.338681682
163 RY*(8)C6 s(0.00%)p1.00(6.33%)d14.80(93.67%) 0.000013597 - 1.758137006
164 RY*(9)C6 s(3.54%)p1.64(5.80%)d25.62(90.66%) 0.000022098 - 2.271592039
165 RY*(10)C6 s(40.88%)p0.00(0.04%)d1.44(59.07%) 0.000012392 - 2.984389683
166 RY*(1)C7 s(0.01%)p99.99(98.06%)d99.99(1.93%) 0.006461579 - 1.255212527
167 RY*(2)C7 s(0.66%)p99.99(94.21%)d7.72(5.13%) 0.004446245 - 1.369684181
168 RY*(3)C7 s(0.00%)p1.00(65.64%)d0.52(34.36%) 0.000897216 - 1.133672338
169 RY*(4)C7 s(0.00%)p1.00(12.71%)d6.87(87.29%) 0.000626292 - 1.763005956
170 RY*(5)C7 s(92.51%)p0.01(0.61%)d0.07(6.88%) 0.000543429 - 1.226794989
171 RY*(6)C7 s(0.00%)p1.00(21.66%)d3.62(78.34%) 0.000283026 - 1.646728720
172 RY*(7)C7 s(22.17%)p0.13(2.94%)d3.38(74.90%) 0.000139648 - 2.777804918
173 RY*(8)C7 s(15.46%)p0.12(1.87%)d5.35(82.67%) 0.000095209 - 2.577997445
174 RY*(9)C7 s(53.81%)p0.04(2.20%)d0.82(43.98%) 0.000044807 - 3.341778712
175 RY*(10)C7 s(15.43%)p0.01(0.16%)d5.47(84.41%) 0.000014103 - 2.600844819
176 RY*(1)C8 s(2.51%)p38.37(96.23%)d0.50(1.26%) 0.008291465 - 0.958410706
177 RY*(2)C8 s(0.05%)p99.99(89.69%)d99.99(10.26%) 0.003593819 - 1.195705034
178 RY*(3)C8 s(0.00%)p1.00(6.28%)d14.92(93.72%) 0.002833649 - 1.877449185
179 RY*(4)C8 s(42.06%)p0.11(4.59%)d1.27(53.36%) 0.001604993 - 2.018283423
180 RY*(5)C8 s(0.00%)p1.00(2.03%)d48.23(97.97%) 0.000642485 - 1.887073327
181 RY*(6)C8 s(36.18%)p0.20(7.08%)d1.57(56.74%) 0.000552551 - 1.877604219
182 RY*(7)C8 s(0.00%)p1.00(91.73%)d0.09(8.27%) 0.000307922 - 0.776704038
183 RY*(8)C8 s(23.21%)p0.07(1.69%)d3.24(75.10%) 0.000211645 - 2.160087071
184 RY*(9)C8 s(92.27%)p0.01(0.50%)d0.08(7.23%) 0.000100075 - 3.949050295
185 RY*(10)C8 s(3.95%)p0.07(0.28%)d24.24(95.77%) 0.000023459 - 2.410173406
186 RY*(1)O9 s(3.29%)p27.30(89.89%)d2.07(6.82%) 0.001693593 - 1.270370445
187 RY*(2)O9 s(0.00%)p1.00(92.86%)d0.08(7.14%) 0.001665499 - 1.031600075
188 RY*(3)O9 s(80.50%)p0.22(18.08%)d0.02(1.42%) 0.000265405 - 1.892567808
189 RY*(4)O9 s(16.10%)p5.10(82.17%)d0.11(1.74%) 0.000157415 - 1.482695969
190 RY*(5)O9 s(78.26%)p0.03(2.15%)d0.25(19.59%) 0.000037068 - 3.656228520
191 RY*(6)O9 s(0.00%)p1.00(1.02%)d97.26(98.98%) 0.000026527 - 1.768593977
192 RY*(7)O9 s(1.21%)p5.43(6.57%)d76.25(92.23%) 0.000034180 - 2.352134048
193 RY*(8)O9 s(14.21%)p0.08(1.18%)d5.95(84.60%) 0.000014459 - 2.874112738
194 RY*(9)O9 s(0.00%)p1.00(6.24%)d15.01(93.76%) 0.000005648 - 1.963940126
195 RY*(10)O9 s(6.45%)p0.03(0.16%)d14.47(93.38%) 0.000008573 - 2.316003559
196 RY*(1)H10 s(100.00%) 0.005535452 - 0.750617034
197 RY*(1)C11 s(12.71%)p6.40(81.32%)d0.47(5.97%) 0.004800848 - 1.035702370
198 RY*(2)C11 s(21.53%)p2.71(58.32%)d0.94(20.15%) 0.004323402 - 1.325700288
199 RY*(3)C11 s(0.00%)p1.00(0.92%)d99.99(99.08%) 0.001341077 - 1.946705614
200 RY*(4)C11 s(34.33%)p1.56(53.63%)d0.35(12.04%) 0.001325321 - 1.351380117
201 RY*(5)C11 s(0.00%)p1.00(98.98%)d0.01(1.02%) 0.000654732 - 0.599210671
202 RY*(6)C11 s(31.37%)p0.04(1.21%)d2.15(67.42%) 0.000214777 - 1.966224601
203 RY*(7)C11 s(30.16%)p0.10(2.91%)d2.22(66.93%) 0.000098853 - 2.426265396
204 RY*(8)C11 s(60.80%)p0.04(2.54%)d0.60(36.66%) 0.000044774 - 3.555087554
205 RY*(9)C11 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000011181 - 1.791127039
206 RY*(10)C11 s(9.02%)p0.04(0.35%)d10.04(90.63%) 0.000013353 - 2.297419379
207 RY*(1)N12 s(8.76%)p9.96(87.20%)d0.46(4.05%) 0.004919161 - 1.216497055
208 RY*(2)N12 s(1.67%)p57.33(95.69%)d1.59(2.65%) 0.002026066 - 1.370828333
209 RY*(3)N12 s(0.00%)p1.00(90.50%)d0.10(9.50%) 0.001255183 - 0.912467933
210 RY*(4)N12 s(0.00%)p1.00(8.98%)d10.13(91.02%) 0.000517457 - 1.893704109
211 RY*(5)N12 s(54.41%)p0.06(3.23%)d0.78(42.36%) 0.000274264 - 2.138478287
212 RY*(6)N12 s(36.64%)p0.12(4.29%)d1.61(59.08%) 0.000165136 - 2.289505439
213 RY*(7)N12 s(80.72%)p0.01(0.99%)d0.23(18.30%) 0.000037218 - 3.534865341
214 RY*(8)N12 s(6.32%)p1.37(8.66%)d13.46(85.03%) 0.000038924 - 2.225065822
215 RY*(9)N12 s(0.00%)p1.00(0.65%)d99.99(99.35%) 0.000020625 - 1.858515001
216 RY*(10)N12 s(11.43%)p0.01(0.17%)d7.73(88.40%) 0.000018289 - 2.757086067
217 RY*(1)C13 s(1.18%)p76.51(90.25%)d7.27(8.57%) 0.007125660 - 1.204079494
218 RY*(2)C13 s(0.43%)p99.99(97.98%)d3.68(1.59%) 0.006049601 - 1.070929829
219 RY*(3)C13 s(65.91%)p0.04(2.84%)d0.47(31.25%) 0.001521225 - 1.604053566
220 RY*(4)C13 s(0.00%)p1.00(34.93%)d1.86(65.07%) 0.001428851 - 1.493591643
221 RY*(5)C13 s(0.00%)p1.00(0.82%)d99.99(99.18%) 0.000662869 - 1.912390665
222 RY*(6)C13 s(0.00%)p1.00(64.28%)d0.56(35.72%) 0.000378950 - 1.124120616
223 RY*(7)C13 s(31.98%)p0.07(2.39%)d2.05(65.63%) 0.000266890 - 2.033449312
224 RY*(8)C13 s(6.08%)p0.99(6.04%)d14.47(87.89%) 0.000110271 - 2.286016018
225 RY*(9)C13 s(73.86%)p0.01(0.51%)d0.35(25.63%) 0.000065299 - 3.784125793
226 RY*(10)C13 s(20.68%)p0.00(0.05%)d3.83(79.27%) 0.000012378 - 2.580837586
227 RY*(1)C14 s(0.15%)p99.99(92.54%)d50.13(7.31%) 0.003952077 - 1.277015389
228 RY*(2)C14 s(0.02%)p99.99(97.55%)d99.99(2.43%) 0.002448155 - 0.866527456
229 RY*(3)C14 s(0.00%)p1.00(1.69%)d58.05(98.31%) 0.000617234 - 1.926340588
230 RY*(4)C14 s(96.31%)p0.00(0.08%)d0.04(3.60%) 0.000435260 - 1.151300574
231 RY*(5)C14 s(0.00%)p1.00(89.08%)d0.12(10.92%) 0.000415636 - 0.731898711
232 RY*(6)C14 s(8.56%)p0.22(1.85%)d10.46(89.59%) 0.000090378 - 2.463530538
233 RY*(7)C14 s(71.74%)p0.00(0.31%)d0.39(27.95%) 0.000037241 - 3.732692453
234 RY*(8)C14 s(2.30%)p3.29(7.57%)d39.21(90.13%) 0.000040981 - 2.249368067
235 RY*(9)C14 s(0.00%)p1.00(9.27%)d9.79(90.73%) 0.000012205 - 1.723343228
236 RY*(10)C14 s(20.97%)p0.01(0.17%)d3.76(78.86%) 0.000013206 - 2.649595051
237 RY*(1)C15 s(0.02%)p99.99(92.76%)d99.99(7.23%) 0.004890925 - 1.283162681
238 RY*(2)C15 s(0.15%)p99.99(97.51%)d15.83(2.34%) 0.002747529 - 0.770205702
239 RY*(3)C15 s(0.00%)p1.00(2.68%)d36.27(97.32%) 0.000652031 - 1.919137525
240 RY*(4)C15 s(0.00%)p1.00(85.64%)d0.17(14.36%) 0.000372503 - 0.771340801
241 RY*(5)C15 s(95.85%)p0.00(0.09%)d0.04(4.06%) 0.000335869 - 1.144485629
242 RY*(6)C15 s(5.20%)p0.40(2.07%)d17.83(92.73%) 0.000088215 - 2.353567947
243 RY*(7)C15 s(63.68%)p0.01(0.77%)d0.56(35.55%) 0.000043412 - 3.496826260
244 RY*(8)C15 s(2.52%)p2.69(6.78%)d36.01(90.70%) 0.000025510 - 2.334140264
245 RY*(9)C15 s(0.00%)p1.00(11.72%)d7.54(88.28%) 0.000006609 - 1.699205522
246 RY*(10)C15 s(32.62%)p0.00(0.12%)d2.06(67.26%) 0.000008198 - 2.844709035
247 RY*(1)C16 s(2.91%)p31.02(90.39%)d2.30(6.70%) 0.004910813 - 1.313292958
248 RY*(2)C16 s(0.10%)p99.99(95.61%)d43.26(4.29%) 0.003787530 - 0.969806145
249 RY*(3)C16 s(0.00%)p1.00(85.69%)d0.17(14.31%) 0.001793840 - 0.866657819
250 RY*(4)C16 s(0.00%)p1.00(1.41%)d69.93(98.59%) 0.000615482 - 1.915005454
251 RY*(5)C16 s(59.64%)p0.06(3.77%)d0.61(36.59%) 0.000309509 - 1.509146347
252 RY*(6)C16 s(36.75%)p0.08(3.02%)d1.64(60.23%) 0.000209500 - 1.900069152
253 RY*(7)C16 s(0.00%)p1.00(12.95%)d6.72(87.05%) 0.000170118 - 1.751180433
254 RY*(8)C16 s(35.22%)p0.11(3.81%)d1.73(60.97%) 0.000074056 - 3.055563687
255 RY*(9)C16 s(38.18%)p0.09(3.44%)d1.53(58.37%) 0.000049034 - 3.022799094
256 RY*(10)C16 s(27.23%)p0.00(0.03%)d2.67(72.74%) 0.000008694 - 2.763769997
257 RY*(1)C17 s(0.04%)p99.99(92.34%)d99.99(7.62%) 0.004702449 - 1.291217492
258 RY*(2)C17 s(0.08%)p99.99(97.91%)d24.35(2.01%) 0.002572475 - 0.760933924
259 RY*(3)C17 s(0.00%)p1.00(3.36%)d28.72(96.64%) 0.000638753 - 1.911083227
260 RY*(4)C17 s(0.00%)p1.00(87.98%)d0.14(12.02%) 0.000386831 - 0.749084741
261 RY*(5)C17 s(94.73%)p0.00(0.14%)d0.05(5.13%) 0.000249353 - 1.170286569
262 RY*(6)C17 s(3.95%)p0.47(1.85%)d23.85(94.20%) 0.000094779 - 2.372663799
263 RY*(7)C17 s(63.99%)p0.00(0.17%)d0.56(35.84%) 0.000044772 - 3.591259420
264 RY*(8)C17 s(3.78%)p2.02(7.62%)d23.44(88.60%) 0.000015755 - 2.177701907
265 RY*(9)C17 s(0.00%)p1.00(8.69%)d10.51(91.31%) 0.000011619 - 1.729871331
266 RY*(10)C17 s(33.47%)p0.00(0.05%)d1.99(66.47%) 0.000010523 - 2.874804525
267 RY*(1)C18 s(0.23%)p99.99(94.86%)d21.16(4.91%) 0.005125911 - 1.247120136
268 RY*(2)C18 s(0.09%)p99.99(97.89%)d21.33(2.02%) 0.003210514 - 0.795621082
269 RY*(3)C18 s(0.00%)p1.00(19.39%)d4.16(80.61%) 0.000655064 - 1.693607392
270 RY*(4)C18 s(0.00%)p1.00(75.94%)d0.32(24.06%) 0.000507650 - 0.924760488
271 RY*(5)C18 s(96.16%)p0.00(0.15%)d0.04(3.69%) 0.000389862 - 1.142239134
272 RY*(6)C18 s(2.54%)p0.84(2.14%)d37.60(95.33%) 0.000100010 - 2.337304001
273 RY*(7)C18 s(64.61%)p0.02(1.07%)d0.53(34.32%) 0.000046123 - 3.453522676
274 RY*(8)C18 s(0.00%)p1.00(4.72%)d20.21(95.28%) 0.000023300 - 1.770444803
275 RY*(9)C18 s(7.62%)p0.49(3.76%)d11.62(88.62%) 0.000029562 - 2.538740712
276 RY*(10)C18 s(28.78%)p0.01(0.23%)d2.47(70.99%) 0.000011065 - 2.791847093
277 RY*(1)H19 s(100.00%) 0.001373923 - 0.594791567
278 RY*(1)H20 s(100.00%) 0.001000739 - 0.579464896
279 RY*(1)C21 s(0.01%)p1.00(92.16%)d0.08(7.83%) 0.002667372 - 0.805595695
280 RY*(2)C21 s(0.00%)p1.00(36.61%)d1.73(63.39%) 0.000602931 - 1.536115637
281 RY*(3)C21 s(16.48%)p5.04(83.09%)d0.03(0.43%) 0.000386377 - 0.652439559
282 RY*(4)C21 s(0.00%)p1.00(58.47%)d0.71(41.53%) 0.000032761 - 1.190035004
283 RY*(5)C21 s(83.50%)p0.20(16.50%)d0.00(0.00%) 0.000009637 - 1.215412218
284 RY*(6)C21 s(0.08%)p4.06(0.34%)d99.99(99.57%) 0.000017622 - 2.200765107
285 RY*(7)C21 s(0.00%)p1.00(5.01%)d18.97(94.99%) 0.000006397 - 1.852272365
286 RY*(8)C21 s(99.91%)p0.00(0.03%)d0.00(0.06%) 0.000006756 - 4.170162998
287 RY*(9)C21 s(0.00%)p1.00(7.78%)d11.86(92.22%) 0.000002459 - 2.002583565
288 RY*(10)C21 s(0.03%)p6.51(0.22%)d99.99(99.74%) 0.000005400 - 2.092746743
289 RY*(1)H22 s(100.00%) 0.000815452 - 0.656732233
290 RY*(1)H23 s(100.00%) 0.000948688 - 0.647810486
291 RY*(1)H24 s(100.00%) 0.000948688 - 0.647810486
292 RY*(1)H25 s(100.00%) 0.001058073 - 0.569227086
293 RY*(1)H26 s(100.00%) 0.001020095 - 0.633502052
294 RY*(1)H27 s(100.00%) 0.002485605 - 0.670267757
295 RY*(1)H28 s(100.00%) 0.001083650 - 0.585338745
296 RY*(1)H29 s(100.00%) 0.000789580 - 0.568317595
297 RY*(1)H30 s(100.00%) 0.000862336 - 0.633730606
298 RY*(1)H31 s(100.00%) 0.000529120 - 0.599779555
299 RY*(1)H32 s(100.00%) 0.001941551 - 0.651376309
300 RY*(1)H33 s(100.00%) 0.001941551 - 0.651376309

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 525, 526 1.992391141 - -0.810917276
2 BD(1)C1-H31 527, 528 1.990730586 - -0.521026126
3 BD(1)C1-H32 529, 530 1.995605228 - -0.524498112
4 BD(1)C1-H33 531, 532 1.995605229 - -0.524498112
5 BD(1)O2-C3 533, 534 1.990618604 - -0.883676201
6 BD(1)C3-C4 535, 536 1.980392274 - -0.706252077
7 BD(2)C3-C4 537, 538 1.705152022 - -0.253367473
8 BD(1)C3-C8 539, 540 1.972111188 - -0.688789353
9 BD(1)C4-C5 541, 542 1.975429585 - -0.676022421
10 BD(1)C4-H30 543, 544 1.978135657 - -0.521674476
11 BD(1)C5-C6 545, 546 1.980515899 - -0.691936235
12 BD(2)C5-C6 547, 548 1.741293516 - -0.243510000
13 BD(1)C5-H29 549, 550 1.981813382 - -0.512512091
14 BD(1)C6-C7 551, 552 1.972281545 - -0.674099561
15 BD(1)C6-H28 553, 554 1.980919962 - -0.516017297
16 BD(1)C7-C8 555, 556 1.974033111 - -0.690641428
17 BD(2)C7-C8 557, 558 1.609706842 - -0.243486026
18 BD(1)C7-C11 559, 560 1.974348974 - -0.670444241
19 BD(1)C8-O9 561, 562 1.994155372 - -0.903581679
20 BD(1)O9-H10 563, 564 1.984439269 - -0.718641974
21 BD(1)C11-N12 565, 566 1.987770559 - -0.877585408
22 BD(2)C11-N12 567, 568 1.901777877 - -0.322618056
23 BD(1)C11-H27 569, 570 1.985933815 - -0.541364129
24 BD(1)N12-C13 571, 572 1.983637721 - -0.771338690
25 BD(1)C13-C14 573, 574 1.977488942 - -0.688453692
26 BD(1)C13-C18 575, 576 1.975466051 - -0.682330838
27 BD(2)C13-C18 577, 578 1.626418763 - -0.240541052
28 BD(1)C14-C15 579, 580 1.977216905 - -0.691158452
29 BD(2)C14-C15 581, 582 1.704742454 - -0.246830505
30 BD(1)C14-H26 583, 584 1.979891552 - -0.522984818
31 BD(1)C15-C16 585, 586 1.975902689 - -0.681382193
32 BD(1)C15-H25 587, 588 1.982009263 - -0.515215067
33 BD(1)C16-C17 589, 590 1.976414205 - -0.684380876
34 BD(2)C16-C17 591, 592 1.648961926 - -0.238412616
35 BD(1)C16-C21 593, 594 1.984370106 - -0.616633371
36 BD(1)C17-C18 595, 596 1.978621591 - -0.686321850
37 BD(1)C17-H20 597, 598 1.981925031 - -0.513283644
38 BD(1)C18-H19 599, 600 1.980630834 - -0.511612556
39 BD(1)C21-H22 601, 602 1.991071093 - -0.499613521
40 BD(1)C21-H23 603, 604 1.981324568 - -0.497138908
41 BD(1)C21-H24 605, 606 1.981324568 - -0.497138908
42 CR(1)C1 607 1.999427735 - -10.127954284
43 CR(1)O2 608 1.999740553 - -18.965176100
44 CR(1)C3 609 1.998767262 - -10.107715905
45 CR(1)C4 610 1.999049048 - -10.044826908
46 CR(1)C5 611 1.999104113 - -10.037359328
47 CR(1)C6 612 1.999072421 - -10.039683151
48 CR(1)C7 613 1.998972936 - -10.045446424
49 CR(1)C8 614 1.998796777 - -10.114007922
50 CR(1)O9 615 1.999775198 - -18.939196041
51 CR(1)C11 616 1.999245729 - -10.100985147
52 CR(1)N12 617 1.999329304 - -14.152518802
53 CR(1)C13 618 1.998952716 - -10.078809919
54 CR(1)C14 619 1.999030039 - -10.044575280
55 CR(1)C15 620 1.999042580 - -10.041426138
56 CR(1)C16 621 1.999029797 - -10.049668605
57 CR(1)C17 622 1.999030275 - -10.038623966
58 CR(1)C18 623 1.999052769 - -10.039115618
59 CR(1)C21 624 1.999389889 - -10.053975684
60 LP(1)O2 625 1.962934844 - -0.533739033
61 LP(2)O2 626 1.839188039 - -0.297111518
62 LP(1)O9 627 1.973368984 - -0.545052177
63 LP(2)O9 628 1.801156850 - -0.287328321
64 LP(1)N12 629 1.858214411 - -0.340915612
65 RY*(1)C1 630 0.002326489 - 1.175752697
66 RY*(2)C1 631 0.001636777 - 0.760852300
67 RY*(3)C1 632 0.001528551 - 1.993123911
68 RY*(4)C1 633 0.000397529 - 1.676307020
69 RY*(5)C1 634 0.000250446 - 0.624658426
70 RY*(6)C1 635 0.000031777 - 2.031095430
71 RY*(7)C1 636 0.000000975 - 1.913627830
72 RY*(8)C1 637 0.000002587 - 1.123281996
73 RY*(9)C1 638 0.000001812 - 4.059091760
74 RY*(10)C1 639 0.000004458 - 2.110731617
75 RY*(1)O2 640 0.002962404 - 1.168660337
76 RY*(2)O2 641 0.002727669 - 1.068870387
77 RY*(3)O2 642 0.000672111 - 1.727094293
78 RY*(4)O2 643 0.000234446 - 2.009208654
79 RY*(5)O2 644 0.000185750 - 2.203374291
80 RY*(6)O2 645 0.000060420 - 3.558358261
81 RY*(7)O2 646 0.000068772 - 2.363238454
82 RY*(8)O2 647 0.000014485 - 2.502755187
83 RY*(9)O2 648 0.000009856 - 1.903449765
84 RY*(10)O2 649 0.000010953 - 2.267761941
85 RY*(1)C3 650 0.007609344 - 0.993952839
86 RY*(2)C3 651 0.004223000 - 1.319685356
87 RY*(3)C3 652 0.002366137 - 1.959606353
88 RY*(4)C3 653 0.001515154 - 1.694628578
89 RY*(5)C3 654 0.000689198 - 0.963870189
90 RY*(6)C3 655 0.000532909 - 1.630597233
91 RY*(7)C3 656 0.000293048 - 1.937263105
92 RY*(8)C3 657 0.000189185 - 2.253105138
93 RY*(9)C3 658 0.000087665 - 3.928148251
94 RY*(10)C3 659 0.000034077 - 2.391703793
95 RY*(1)C4 660 0.003610047 - 1.292573036
96 RY*(2)C4 661 0.002656551 - 0.844389849
97 RY*(3)C4 662 0.000913506 - 1.250973278
98 RY*(4)C4 663 0.000531329 - 1.358474885
99 RY*(5)C4 664 0.000367203 - 1.164129707
100 RY*(6)C4 665 0.000070470 - 2.391529367
101 RY*(7)C4 666 0.000041641 - 3.688835805
102 RY*(8)C4 667 0.000029357 - 1.782681812
103 RY*(9)C4 668 0.000035969 - 2.234188078
104 RY*(10)C4 669 0.000012093 - 2.780532857
105 RY*(1)C5 670 0.004800134 - 1.281963120
106 RY*(2)C5 671 0.003115786 - 0.708764497
107 RY*(3)C5 672 0.000737350 - 1.097656180
108 RY*(4)C5 673 0.000597501 - 1.556700211
109 RY*(5)C5 674 0.000266213 - 1.352178998
110 RY*(6)C5 675 0.000093257 - 2.388827183
111 RY*(7)C5 676 0.000040213 - 3.133341969
112 RY*(8)C5 677 0.000014466 - 2.263639355
113 RY*(9)C5 678 0.000001813 - 1.737787500
114 RY*(10)C5 679 0.000009411 - 3.046326307
115 RY*(1)C6 680 0.004692231 - 1.292937312
116 RY*(2)C6 681 0.002573161 - 0.782496678
117 RY*(3)C6 682 0.000773744 - 1.603668690
118 RY*(4)C6 683 0.000626001 - 1.032642025
119 RY*(5)C6 684 0.000227738 - 1.312496935
120 RY*(6)C6 685 0.000071592 - 2.339510774
121 RY*(7)C6 686 0.000042584 - 3.338681682
122 RY*(8)C6 687 0.000013597 - 1.758137006
123 RY*(9)C6 688 0.000022098 - 2.271592039
124 RY*(10)C6 689 0.000012392 - 2.984389683
125 RY*(1)C7 690 0.006461579 - 1.255212527
126 RY*(2)C7 691 0.004446245 - 1.369684181
127 RY*(3)C7 692 0.000897216 - 1.133672338
128 RY*(4)C7 693 0.000626292 - 1.763005956
129 RY*(5)C7 694 0.000543429 - 1.226794989
130 RY*(6)C7 695 0.000283026 - 1.646728720
131 RY*(7)C7 696 0.000139648 - 2.777804918
132 RY*(8)C7 697 0.000095209 - 2.577997445
133 RY*(9)C7 698 0.000044807 - 3.341778712
134 RY*(10)C7 699 0.000014103 - 2.600844819
135 RY*(1)C8 700 0.008291465 - 0.958410706
136 RY*(2)C8 701 0.003593819 - 1.195705034
137 RY*(3)C8 702 0.002833649 - 1.877449185
138 RY*(4)C8 703 0.001604993 - 2.018283423
139 RY*(5)C8 704 0.000642485 - 1.887073327
140 RY*(6)C8 705 0.000552551 - 1.877604219
141 RY*(7)C8 706 0.000307922 - 0.776704038
142 RY*(8)C8 707 0.000211645 - 2.160087071
143 RY*(9)C8 708 0.000100075 - 3.949050295
144 RY*(10)C8 709 0.000023459 - 2.410173406
145 RY*(1)O9 710 0.001693593 - 1.270370445
146 RY*(2)O9 711 0.001665499 - 1.031600075
147 RY*(3)O9 712 0.000265405 - 1.892567808
148 RY*(4)O9 713 0.000157415 - 1.482695969
149 RY*(5)O9 714 0.000037068 - 3.656228520
150 RY*(6)O9 715 0.000026527 - 1.768593977
151 RY*(7)O9 716 0.000034180 - 2.352134048
152 RY*(8)O9 717 0.000014459 - 2.874112738
153 RY*(9)O9 718 0.000005648 - 1.963940126
154 RY*(10)O9 719 0.000008573 - 2.316003559
155 RY*(1)H10 720 0.005535452 - 0.750617034
156 RY*(1)C11 721 0.004800848 - 1.035702370
157 RY*(2)C11 722 0.004323402 - 1.325700288
158 RY*(3)C11 723 0.001341077 - 1.946705614
159 RY*(4)C11 724 0.001325321 - 1.351380117
160 RY*(5)C11 725 0.000654732 - 0.599210671
161 RY*(6)C11 726 0.000214777 - 1.966224601
162 RY*(7)C11 727 0.000098853 - 2.426265396
163 RY*(8)C11 728 0.000044774 - 3.555087554
164 RY*(9)C11 729 0.000011181 - 1.791127039
165 RY*(10)C11 730 0.000013353 - 2.297419379
166 RY*(1)N12 731 0.004919161 - 1.216497055
167 RY*(2)N12 732 0.002026066 - 1.370828333
168 RY*(3)N12 733 0.001255183 - 0.912467933
169 RY*(4)N12 734 0.000517457 - 1.893704109
170 RY*(5)N12 735 0.000274264 - 2.138478287
171 RY*(6)N12 736 0.000165136 - 2.289505439
172 RY*(7)N12 737 0.000037218 - 3.534865341
173 RY*(8)N12 738 0.000038924 - 2.225065822
174 RY*(9)N12 739 0.000020625 - 1.858515001
175 RY*(10)N12 740 0.000018289 - 2.757086067
176 RY*(1)C13 741 0.007125660 - 1.204079494
177 RY*(2)C13 742 0.006049601 - 1.070929829
178 RY*(3)C13 743 0.001521225 - 1.604053566
179 RY*(4)C13 744 0.001428851 - 1.493591643
180 RY*(5)C13 745 0.000662869 - 1.912390665
181 RY*(6)C13 746 0.000378950 - 1.124120616
182 RY*(7)C13 747 0.000266890 - 2.033449312
183 RY*(8)C13 748 0.000110271 - 2.286016018
184 RY*(9)C13 749 0.000065299 - 3.784125793
185 RY*(10)C13 750 0.000012378 - 2.580837586
186 RY*(1)C14 751 0.003952077 - 1.277015389
187 RY*(2)C14 752 0.002448155 - 0.866527456
188 RY*(3)C14 753 0.000617234 - 1.926340588
189 RY*(4)C14 754 0.000435260 - 1.151300574
190 RY*(5)C14 755 0.000415636 - 0.731898711
191 RY*(6)C14 756 0.000090378 - 2.463530538
192 RY*(7)C14 757 0.000037241 - 3.732692453
193 RY*(8)C14 758 0.000040981 - 2.249368067
194 RY*(9)C14 759 0.000012205 - 1.723343228
195 RY*(10)C14 760 0.000013206 - 2.649595051
196 RY*(1)C15 761 0.004890925 - 1.283162681
197 RY*(2)C15 762 0.002747529 - 0.770205702
198 RY*(3)C15 763 0.000652031 - 1.919137525
199 RY*(4)C15 764 0.000372503 - 0.771340801
200 RY*(5)C15 765 0.000335869 - 1.144485629
201 RY*(6)C15 766 0.000088215 - 2.353567947
202 RY*(7)C15 767 0.000043412 - 3.496826260
203 RY*(8)C15 768 0.000025510 - 2.334140264
204 RY*(9)C15 769 0.000006609 - 1.699205522
205 RY*(10)C15 770 0.000008198 - 2.844709035
206 RY*(1)C16 771 0.004910813 - 1.313292958
207 RY*(2)C16 772 0.003787530 - 0.969806145
208 RY*(3)C16 773 0.001793840 - 0.866657819
209 RY*(4)C16 774 0.000615482 - 1.915005454
210 RY*(5)C16 775 0.000309509 - 1.509146347
211 RY*(6)C16 776 0.000209500 - 1.900069152
212 RY*(7)C16 777 0.000170118 - 1.751180433
213 RY*(8)C16 778 0.000074056 - 3.055563687
214 RY*(9)C16 779 0.000049034 - 3.022799094
215 RY*(10)C16 780 0.000008694 - 2.763769997
216 RY*(1)C17 781 0.004702449 - 1.291217492
217 RY*(2)C17 782 0.002572475 - 0.760933924
218 RY*(3)C17 783 0.000638753 - 1.911083227
219 RY*(4)C17 784 0.000386831 - 0.749084741
220 RY*(5)C17 785 0.000249353 - 1.170286569
221 RY*(6)C17 786 0.000094779 - 2.372663799
222 RY*(7)C17 787 0.000044772 - 3.591259420
223 RY*(8)C17 788 0.000015755 - 2.177701907
224 RY*(9)C17 789 0.000011619 - 1.729871331
225 RY*(10)C17 790 0.000010523 - 2.874804525
226 RY*(1)C18 791 0.005125911 - 1.247120136
227 RY*(2)C18 792 0.003210514 - 0.795621082
228 RY*(3)C18 793 0.000655064 - 1.693607392
229 RY*(4)C18 794 0.000507650 - 0.924760488
230 RY*(5)C18 795 0.000389862 - 1.142239134
231 RY*(6)C18 796 0.000100010 - 2.337304001
232 RY*(7)C18 797 0.000046123 - 3.453522676
233 RY*(8)C18 798 0.000023300 - 1.770444803
234 RY*(9)C18 799 0.000029562 - 2.538740712
235 RY*(10)C18 800 0.000011065 - 2.791847093
236 RY*(1)H19 801 0.001373923 - 0.594791567
237 RY*(1)H20 802 0.001000739 - 0.579464896
238 RY*(1)C21 803 0.002667372 - 0.805595695
239 RY*(2)C21 804 0.000602931 - 1.536115637
240 RY*(3)C21 805 0.000386377 - 0.652439559
241 RY*(4)C21 806 0.000032761 - 1.190035004
242 RY*(5)C21 807 0.000009637 - 1.215412218
243 RY*(6)C21 808 0.000017622 - 2.200765107
244 RY*(7)C21 809 0.000006397 - 1.852272365
245 RY*(8)C21 810 0.000006756 - 4.170162998
246 RY*(9)C21 811 0.000002459 - 2.002583565
247 RY*(10)C21 812 0.000005400 - 2.092746743
248 RY*(1)H22 813 0.000815452 - 0.656732233
249 RY*(1)H23 814 0.000948688 - 0.647810486
250 RY*(1)H24 815 0.000948688 - 0.647810486
251 RY*(1)H25 816 0.001058073 - 0.569227086
252 RY*(1)H26 817 0.001020095 - 0.633502052
253 RY*(1)H27 818 0.002485605 - 0.670267757
254 RY*(1)H28 819 0.001083650 - 0.585338745
255 RY*(1)H29 820 0.000789580 - 0.568317595
256 RY*(1)H30 821 0.000862336 - 0.633730606
257 RY*(1)H31 822 0.000529120 - 0.599779555
258 RY*(1)H32 823 0.001941551 - 0.651376309
259 RY*(1)H33 824 0.001941551 - 0.651376309
260 BD*(1)C1-O2 0.007595654 - 0.301270504
261 BD*(1)C1-H31 0.008065714 - 0.461483685
262 BD*(1)C1-H32 0.020793491 - 0.431076336
263 BD*(1)C1-H33 0.020793491 - 0.431076336
264 BD*(1)O2-C3 0.025599849 - 0.385117336
265 BD*(1)C3-C4 0.024801638 - 0.580507449
266 BD*(2)C3-C4 0.370807138 - 0.037277260
267 BD*(1)C3-C8 0.034554509 - 0.536962849
268 BD*(1)C4-C5 0.014744481 - 0.575527313
269 BD*(1)C4-H30 0.012323383 - 0.474580390
270 BD*(1)C5-C6 0.013525970 - 0.613207217
271 BD*(2)C5-C6 0.311690086 - 0.046681497
272 BD*(1)C5-H29 0.012037435 - 0.481668399
273 BD*(1)C6-C7 0.019521787 - 0.564343538
274 BD*(1)C6-H28 0.013399364 - 0.471267146
275 BD*(1)C7-C8 0.033340499 - 0.551829493
276 BD*(2)C7-C8 0.441981651 - 0.033931712
277 BD*(1)C7-C11 0.025690141 - 0.507674325
278 BD*(1)C8-O9 0.015041271 - 0.411158006
279 BD*(1)O9-H10 0.077347274 - 0.422879644
280 BD*(1)C11-N12 0.010266795 - 0.612855606
281 BD*(2)C11-N12 0.223138156 - 0.015200578
282 BD*(1)C11-H27 0.035714176 - 0.434124250
283 BD*(1)N12-C13 0.028430831 - 0.456036568
284 BD*(1)C13-C14 0.031297792 - 0.564722234
285 BD*(1)C13-C18 0.022132015 - 0.573692634
286 BD*(2)C13-C18 0.376611230 - 0.039387573
287 BD*(1)C14-C15 0.013099058 - 0.597647098
288 BD*(2)C14-C15 0.310361202 - 0.039144249
289 BD*(1)C14-H26 0.013855657 - 0.470215023
290 BD*(1)C15-C16 0.023154308 - 0.575873567
291 BD*(1)C15-H25 0.012911595 - 0.469629818
292 BD*(1)C16-C17 0.022124071 - 0.587605780
293 BD*(2)C16-C17 0.339932764 - 0.045324271
294 BD*(1)C16-C21 0.015225746 - 0.423874130
295 BD*(1)C17-C18 0.012991128 - 0.593896155
296 BD*(1)C17-H20 0.012964857 - 0.473424837
297 BD*(1)C18-H19 0.012154625 - 0.480354966
298 BD*(1)C21-H22 0.004130574 - 0.451012247
299 BD*(1)C21-H23 0.008262010 - 0.444946700
300 BD*(1)C21-H24 0.008262010 - 0.444946700

Quote

MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980