WebMO Job Summary

93782: C15H15O2N E-imine o-vanilin p-toluidine conformer 1 C1, 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 C1
Basis 6-31G(d)
RB3LYP Energy -785.818125182 Hartree
Dipole Moment 1.9462 Debye
Server class (94542)
CPU time 159.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.3493145 0.04500828703
b 0.1574638 0.00525242700
c 0.1431874 0.00477621755

Partial Charges

Atom Symbol Charge
1 C -0.214728  
2 O -0.493562  
3 C 0.353761  
4 C -0.202743  
5 C -0.146645  
6 C -0.199985  
7 C 0.091099  
8 C 0.254264  
9 O -0.640155  
10 H 0.439262  
11 C 0.096126  
12 N -0.585385  
13 C 0.285462  
14 C -0.156841  
15 C -0.196151  
16 C 0.183920  
17 C -0.188165  
18 C -0.151489  
19 H 0.138739  
20 H 0.126297  
21 C -0.531113  
22 H 0.160193  
23 H 0.165950  
24 H 0.156314  
25 H 0.124847  
26 H 0.132062  
27 H 0.137754  
28 H 0.126122  
29 H 0.127850  
30 H 0.135265  
31 H 0.172558  
32 H 0.149553  
33 H 0.149567  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.17384
2 - 2 - -19.15628
3 - 2 - -14.3435
4 - 2 - -10.25122
5 - 2 - -10.24371
6 - 2 - -10.24361
7 - 2 - -10.23834
8 - 2 - -10.22208
9 - 2 - -10.19759
10 - 2 - -10.19587
11 - 2 - -10.19208
12 - 2 - -10.19133
13 - 2 - -10.18995
14 - 2 - -10.18966
15 - 2 - -10.18837
16 - 2 - -10.18771
17 - 2 - -10.18541
18 - 2 - -10.18531
19 - 2 - -1.06648
20 - 2 - -1.04135
21 - 2 - -0.93875
22 - 2 - -0.85397
23 - 2 - -0.84421
24 - 2 - -0.77945
25 - 2 - -0.75475
26 - 2 - -0.74572
27 - 2 - -0.74455
28 - 2 - -0.69557
29 - 2 - -0.68949
30 - 2 - -0.64425
31 - 2 - -0.61503
32 - 2 - -0.5989
33 - 2 - -0.59044
34 - 2 - -0.57381
35 - 2 - -0.53658
36 - 2 - -0.52427
37 - 2 - -0.50658
38 - 2 - -0.48074
39 - 2 - -0.47216
40 - 2 - -0.46672
41 - 2 - -0.46082
42 - 2 - -0.45782
43 - 2 - -0.4444
44 - 2 - -0.42919
45 - 2 - -0.42111
46 - 2 - -0.42029
47 - 2 - -0.41805
48 - 2 - -0.4118
49 - 2 - -0.39511
50 - 2 - -0.38981
51 - 2 - -0.38103
52 - 2 - -0.37034
53 - 2 - -0.35687
54 - 2 - -0.35216
55 - 2 - -0.34244
56 - 2 - -0.33808
57 - 2 - -0.33463
58 - 2 - -0.32607
59 - 2 - -0.31083
60 - 2 - -0.27717
61 - 2 - -0.25121
62 - 2 - -0.24775
63 - 2 - -0.21595
64 - 2 - -0.19955
65 - 0 - -0.05684
66 - 0 - -0.00175
67 - 0 - 0.01396
68 - 0 - 0.01803
69 - 0 - 0.05675
70 - 0 - 0.09026
71 - 0 - 0.09821
72 - 0 - 0.10922
73 - 0 - 0.11117
74 - 0 - 0.12305
75 - 0 - 0.13099
76 - 0 - 0.14557
77 - 0 - 0.1471
78 - 0 - 0.1559
79 - 0 - 0.16537
80 - 0 - 0.16774
81 - 0 - 0.17066
82 - 0 - 0.17669
83 - 0 - 0.18325
84 - 0 - 0.18615
85 - 0 - 0.19559
86 - 0 - 0.19983
87 - 0 - 0.21415
88 - 0 - 0.22789
89 - 0 - 0.23302
90 - 0 - 0.25266
91 - 0 - 0.27153
92 - 0 - 0.30471
93 - 0 - 0.3113
94 - 0 - 0.32489
95 - 0 - 0.33441
96 - 0 - 0.33868
97 - 0 - 0.34332
98 - 0 - 0.36357
99 - 0 - 0.38039
100 - 0 - 0.3983
101 - 0 - 0.43308
102 - 0 - 0.47567
103 - 0 - 0.49649
104 - 0 - 0.49999
105 - 0 - 0.51107
106 - 0 - 0.51463
107 - 0 - 0.51726
108 - 0 - 0.52453
109 - 0 - 0.5276
110 - 0 - 0.54227
111 - 0 - 0.54995
112 - 0 - 0.55281
113 - 0 - 0.55835
114 - 0 - 0.56952
115 - 0 - 0.57653
116 - 0 - 0.58208
117 - 0 - 0.58885
118 - 0 - 0.59422
119 - 0 - 0.59839
120 - 0 - 0.6038
121 - 0 - 0.60791
122 - 0 - 0.60881
123 - 0 - 0.61424
124 - 0 - 0.62357
125 - 0 - 0.62722
126 - 0 - 0.63975
127 - 0 - 0.64923
128 - 0 - 0.65951
129 - 0 - 0.66827
130 - 0 - 0.67617
131 - 0 - 0.6872
132 - 0 - 0.69624
133 - 0 - 0.70562
134 - 0 - 0.72844
135 - 0 - 0.73394
136 - 0 - 0.74075
137 - 0 - 0.74798
138 - 0 - 0.78195
139 - 0 - 0.79752
140 - 0 - 0.80875
141 - 0 - 0.81249
142 - 0 - 0.82863
143 - 0 - 0.83564
144 - 0 - 0.8393
145 - 0 - 0.84417
146 - 0 - 0.85349
147 - 0 - 0.86067
148 - 0 - 0.87029
149 - 0 - 0.87268
150 - 0 - 0.8901
151 - 0 - 0.89531
152 - 0 - 0.90095
153 - 0 - 0.90377
154 - 0 - 0.91062
155 - 0 - 0.93011
156 - 0 - 0.94065
157 - 0 - 0.95622
158 - 0 - 0.96689
159 - 0 - 0.97934
160 - 0 - 0.99208
161 - 0 - 1.00254
162 - 0 - 1.00411
163 - 0 - 1.01636
164 - 0 - 1.03159
165 - 0 - 1.046
166 - 0 - 1.06295
167 - 0 - 1.08079
168 - 0 - 1.08611
169 - 0 - 1.0954
170 - 0 - 1.1095
171 - 0 - 1.11478
172 - 0 - 1.1479
173 - 0 - 1.1613
174 - 0 - 1.17578
175 - 0 - 1.19193
176 - 0 - 1.19771
177 - 0 - 1.22404
178 - 0 - 1.23966
179 - 0 - 1.25869
180 - 0 - 1.26934
181 - 0 - 1.30971
182 - 0 - 1.31785
183 - 0 - 1.32559
184 - 0 - 1.33887
185 - 0 - 1.36792
186 - 0 - 1.37543
187 - 0 - 1.39893
188 - 0 - 1.41167
189 - 0 - 1.41986
190 - 0 - 1.43309
191 - 0 - 1.45628
192 - 0 - 1.46075
193 - 0 - 1.46872
194 - 0 - 1.47222
195 - 0 - 1.47751
196 - 0 - 1.50472
197 - 0 - 1.51607
198 - 0 - 1.52352
199 - 0 - 1.53079
200 - 0 - 1.54862
201 - 0 - 1.60771
202 - 0 - 1.66998
203 - 0 - 1.69488
204 - 0 - 1.7484
205 - 0 - 1.75835
206 - 0 - 1.76055
207 - 0 - 1.78151
208 - 0 - 1.79143
209 - 0 - 1.80107
210 - 0 - 1.81575
211 - 0 - 1.8234
212 - 0 - 1.83137
213 - 0 - 1.84209
214 - 0 - 1.85036
215 - 0 - 1.88519
216 - 0 - 1.90139
217 - 0 - 1.90656
218 - 0 - 1.91425
219 - 0 - 1.92742
220 - 0 - 1.93137
221 - 0 - 1.9473
222 - 0 - 1.97108
223 - 0 - 1.97856
224 - 0 - 1.98205
225 - 0 - 2.00709
226 - 0 - 2.03041
227 - 0 - 2.04379
228 - 0 - 2.0557
229 - 0 - 2.06737
230 - 0 - 2.10238
231 - 0 - 2.11177
232 - 0 - 2.1245
233 - 0 - 2.14188
234 - 0 - 2.14883
235 - 0 - 2.15827
236 - 0 - 2.19244
237 - 0 - 2.20608
238 - 0 - 2.22874
239 - 0 - 2.23643
240 - 0 - 2.24725
241 - 0 - 2.26436
242 - 0 - 2.28741
243 - 0 - 2.29582
244 - 0 - 2.31036
245 - 0 - 2.31641
246 - 0 - 2.32261
247 - 0 - 2.33492
248 - 0 - 2.35716
249 - 0 - 2.36185
250 - 0 - 2.36945
251 - 0 - 2.38891
252 - 0 - 2.40659
253 - 0 - 2.45397
254 - 0 - 2.48637
255 - 0 - 2.50913
256 - 0 - 2.51637
257 - 0 - 2.56737
258 - 0 - 2.5962
259 - 0 - 2.60885
260 - 0 - 2.61512
261 - 0 - 2.63029
262 - 0 - 2.65113
263 - 0 - 2.66424
264 - 0 - 2.68279
265 - 0 - 2.69383
266 - 0 - 2.71179
267 - 0 - 2.75171
268 - 0 - 2.7718
269 - 0 - 2.80185
270 - 0 - 2.8149
271 - 0 - 2.84545
272 - 0 - 2.85007
273 - 0 - 2.89836
274 - 0 - 2.90926
275 - 0 - 2.95299
276 - 0 - 2.97581
277 - 0 - 3.04381
278 - 0 - 3.11559
279 - 0 - 3.2028
280 - 0 - 3.30039
281 - 0 - 3.42132
282 - 0 - 3.45325
283 - 0 - 3.96969
284 - 0 - 4.07551
285 - 0 - 4.09134
286 - 0 - 4.09829
287 - 0 - 4.11568
288 - 0 - 4.13012
289 - 0 - 4.14484
290 - 0 - 4.19179
291 - 0 - 4.21468
292 - 0 - 4.25329
293 - 0 - 4.28088
294 - 0 - 4.33287
295 - 0 - 4.35028
296 - 0 - 4.42338
297 - 0 - 4.46827
298 - 0 - 4.59462
299 - 0 - 4.73651
300 - 0 - 5.01005
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.31553  
2 O -0.50759  
3 C 0.27251  
4 C -0.29338  
5 C -0.25529  
6 C -0.21511  
7 C -0.19353  
8 C 0.35868  
9 O -0.67814  
10 H 0.51551  
11 C 0.12933  
12 N -0.51842  
13 C 0.13091  
14 C -0.24891  
15 C -0.22326  
16 C -0.03617  
17 C -0.22431  
18 C -0.22055  
19 H 0.24414  
20 H 0.23512  
21 C -0.68803  
22 H 0.24092  
23 H 0.24430  
24 H 0.23774  
25 H 0.23410  
26 H 0.23615  
27 H 0.19705  
28 H 0.23307  
29 H 0.23836  
30 H 0.23944  
31 H 0.23017  
32 H 0.20036  
33 H 0.20038  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999431493 - -10.128740867
2 C1 Val(2S) 1.098102690 - -0.276188445
3 C1 Ryd(3S) 0.001438326 - 1.149913724
4 C1 Ryd(4S) 0.000025538 - 4.188175132
5 C1 Val(2p) 0.739948745 - -0.062636271
6 C1 Ryd(3p) 0.002920182 - 0.542266829
7 C1 Val(2p) 1.241300289 - -0.103091575
8 C1 Ryd(3p) 0.002766314 - 0.752330091
9 C1 Val(2p) 1.222644962 - -0.097730578
10 C1 Ryd(3p) 0.000285450 - 0.596647700
11 C1 Ryd(3d) 0.001194785 - 1.995142249
12 C1 Ryd(3d) 0.001815519 - 1.979641871
13 C1 Ryd(3d) 0.000687694 - 1.973399353
14 C1 Ryd(3d) 0.001903604 - 2.219417008
15 C1 Ryd(3d) 0.001067391 - 2.097314503
16 O2 Cor(1S) 1.999740440 - -18.965487643
17 O2 Val(2S) 1.587784707 - -0.851842373
18 O2 Ryd(3S) 0.000814938 - 2.178973075
19 O2 Ryd(4S) 0.000058150 - 3.565742239
20 O2 Val(2p) 1.452821159 - -0.291998644
21 O2 Ryd(3p) 0.001268495 - 1.465825215
22 O2 Val(2p) 1.622240427 - -0.308915996
23 O2 Ryd(3p) 0.002147163 - 1.196069609
24 O2 Val(2p) 1.832509254 - -0.297263553
25 O2 Ryd(3p) 0.002661005 - 1.069799543
26 O2 Ryd(3d) 0.001355697 - 2.449319810
27 O2 Ryd(3d) 0.000543032 - 1.973317202
28 O2 Ryd(3d) 0.001537275 - 1.980723737
29 O2 Ryd(3d) 0.001298581 - 2.592452847
30 O2 Ryd(3d) 0.000810568 - 2.294470098
31 C3 Cor(1S) 1.998766169 - -10.108339208
32 C3 Val(2S) 0.830492869 - -0.134890933
33 C3 Ryd(3S) 0.001507066 - 1.166273902
34 C3 Ryd(4S) 0.000140276 - 3.943885538
35 C3 Val(2p) 1.005268650 - -0.045791895
36 C3 Ryd(3p) 0.004264917 - 1.033774697
37 C3 Val(2p) 0.848872594 - -0.015466670
38 C3 Ryd(3p) 0.008926025 - 0.998417892
39 C3 Val(2p) 1.022024392 - -0.108724759
40 C3 Ryd(3p) 0.000946291 - 0.668408733
41 C3 Ryd(3d) 0.001307352 - 2.440602492
42 C3 Ryd(3d) 0.000798797 - 1.925839496
43 C3 Ryd(3d) 0.001924576 - 2.006780479
44 C3 Ryd(3d) 0.001691631 - 2.519776507
45 C3 Ryd(3d) 0.000561771 - 2.372942322
46 C4 Cor(1S) 1.999047747 - -10.045314797
47 C4 Val(2S) 0.959513270 - -0.169730236
48 C4 Ryd(3S) 0.000604590 - 1.189134219
49 C4 Ryd(4S) 0.000061946 - 4.051895106
50 C4 Val(2p) 1.202314941 - -0.058780095
51 C4 Ryd(3p) 0.003824376 - 1.161636585
52 C4 Val(2p) 1.071338725 - -0.044243869
53 C4 Ryd(3p) 0.003779815 - 0.811508451
54 C4 Val(2p) 1.049188310 - -0.106274109
55 C4 Ryd(3p) 0.000925702 - 0.638827268
56 C4 Ryd(3d) 0.000566001 - 2.437879097
57 C4 Ryd(3d) 0.000334570 - 1.812736989
58 C4 Ryd(3d) 0.000620017 - 1.989497572
59 C4 Ryd(3d) 0.000786344 - 2.409643678
60 C4 Ryd(3d) 0.000476075 - 2.292533233
61 C5 Cor(1S) 1.999100279 - -10.038013596
62 C5 Val(2S) 0.950777954 - -0.157405403
63 C5 Ryd(3S) 0.000643917 - 1.360579571
64 C5 Ryd(4S) 0.000025196 - 3.882383866
65 C5 Val(2p) 1.097011218 - -0.033792025
66 C5 Ryd(3p) 0.005061792 - 0.809219737
67 C5 Val(2p) 1.152984911 - -0.044539253
68 C5 Ryd(3p) 0.004972593 - 1.028134400
69 C5 Val(2p) 1.040931369 - -0.096458135
70 C5 Ryd(3p) 0.001007683 - 0.634374822
71 C5 Ryd(3d) 0.000790532 - 2.382121426
72 C5 Ryd(3d) 0.000526920 - 1.933764461
73 C5 Ryd(3d) 0.000380807 - 1.869466098
74 C5 Ryd(3d) 0.000647377 - 2.391363690
75 C5 Ryd(3d) 0.000431411 - 2.283501108
76 C6 Cor(1S) 1.999067928 - -10.040417363
77 C6 Val(2S) 0.945033947 - -0.154708556
78 C6 Ryd(3S) 0.000545636 - 1.342528365
79 C6 Ryd(4S) 0.000038932 - 3.906357085
80 C6 Val(2p) 1.105628920 - -0.039446404
81 C6 Ryd(3p) 0.004200370 - 0.890893510
82 C6 Val(2p) 1.138648853 - -0.043555900
83 C6 Ryd(3p) 0.004358717 - 1.012289244
84 C6 Val(2p) 1.013983108 - -0.099370330
85 C6 Ryd(3p) 0.000811144 - 0.634861071
86 C6 Ryd(3d) 0.000837729 - 2.385021145
87 C6 Ryd(3d) 0.000596575 - 1.925244771
88 C6 Ryd(3d) 0.000353575 - 1.885120499
89 C6 Ryd(3d) 0.000576071 - 2.441753286
90 C6 Ryd(3d) 0.000427229 - 2.294265364
91 C7 Cor(1S) 1.998970390 - -10.045573529
92 C7 Val(2S) 0.885514015 - -0.140064632
93 C7 Ryd(3S) 0.000563069 - 1.075107961
94 C7 Ryd(4S) 0.000074615 - 4.179860512
95 C7 Val(2p) 1.084856019 - -0.057822009
96 C7 Ryd(3p) 0.004648967 - 1.239011894
97 C7 Val(2p) 1.104467670 - -0.058044691
98 C7 Ryd(3p) 0.006073567 - 1.192508460
99 C7 Val(2p) 1.104758999 - -0.104023656
100 C7 Ryd(3p) 0.000913942 - 0.718327458
101 C7 Ryd(3d) 0.000624532 - 2.514058126
102 C7 Ryd(3d) 0.000400509 - 1.919906321
103 C7 Ryd(3d) 0.000587093 - 1.966095873
104 C7 Ryd(3d) 0.000694778 - 2.506400803
105 C7 Ryd(3d) 0.000381283 - 2.356140292
106 C8 Cor(1S) 1.998789680 - -10.114835935
107 C8 Val(2S) 0.824385446 - -0.132669347
108 C8 Ryd(3S) 0.001592104 - 1.309192943
109 C8 Ryd(4S) 0.000143943 - 3.882878601
110 C8 Val(2p) 1.004061054 - -0.042185261
111 C8 Ryd(3p) 0.003831521 - 1.009409776
112 C8 Val(2p) 0.842675085 - -0.015499130
113 C8 Ryd(3p) 0.010288297 - 0.986607262
114 C8 Val(2p) 0.948229058 - -0.106285656
115 C8 Ryd(3p) 0.000631557 - 0.671654194
116 C8 Ryd(3d) 0.001374130 - 2.450699631
117 C8 Ryd(3d) 0.000973297 - 1.924936705
118 C8 Ryd(3d) 0.001973742 - 1.993483241
119 C8 Ryd(3d) 0.001828794 - 2.493632884
120 C8 Ryd(3d) 0.000544338 - 2.383548099
121 O9 Cor(1S) 1.999774423 - -18.941057490
122 O9 Val(2S) 1.647536413 - -0.876124981
123 O9 Ryd(3S) 0.000279983 - 2.001299778
124 O9 Ryd(4S) 0.000073093 - 3.842966741
125 O9 Val(2p) 1.584867980 - -0.293432020
126 O9 Ryd(3p) 0.001317665 - 1.420629447
127 O9 Val(2p) 1.636274647 - -0.305013208
128 O9 Ryd(3p) 0.001972682 - 1.169872260
129 O9 Val(2p) 1.798102131 - -0.287739648
130 O9 Ryd(3p) 0.001661217 - 0.994774982
131 O9 Ryd(3d) 0.001446170 - 2.516919394
132 O9 Ryd(3d) 0.000269967 - 1.815176541
133 O9 Ryd(3d) 0.002092528 - 1.998367771
134 O9 Ryd(3d) 0.001495523 - 2.477234402
135 O9 Ryd(3d) 0.000976345 - 2.314625824
136 H10 Val(1S) 0.479807363 - 0.156521641
137 H10 Ryd(2S) 0.004681503 - 0.746509168
138 C11 Cor(1S) 1.999242633 - -10.102519881
139 C11 Val(2S) 0.920398100 - -0.172485844
140 C11 Ryd(3S) 0.004082938 - 1.057056407
141 C11 Ryd(4S) 0.000120403 - 3.843295385
142 C11 Val(2p) 1.017988882 - -0.038524910
143 C11 Ryd(3p) 0.002925354 - 0.854106477
144 C11 Val(2p) 1.046550389 - -0.041801455
145 C11 Ryd(3p) 0.006461859 - 0.978223199
146 C11 Val(2p) 0.866830873 - -0.120272635
147 C11 Ryd(3p) 0.000867798 - 0.613311695
148 C11 Ryd(3d) 0.001204455 - 2.411219305
149 C11 Ryd(3d) 0.000940479 - 1.904106190
150 C11 Ryd(3d) 0.001006498 - 1.897326522
151 C11 Ryd(3d) 0.001603105 - 2.451583143
152 C11 Ryd(3d) 0.000444883 - 2.246237949
153 N12 Cor(1S) 1.999321608 - -14.152402082
154 N12 Val(2S) 1.339415054 - -0.512826127
155 N12 Ryd(3S) 0.002043204 - 1.802290985
156 N12 Ryd(4S) 0.000058611 - 3.675587363
157 N12 Val(2p) 1.315045751 - -0.185118763
158 N12 Ryd(3p) 0.003679344 - 1.315692086
159 N12 Val(2p) 1.584589029 - -0.223349792
160 N12 Ryd(3p) 0.005476923 - 1.119605446
161 N12 Val(2p) 1.261842393 - -0.193985104
162 N12 Ryd(3p) 0.002243750 - 0.823518744
163 N12 Ryd(3d) 0.000990974 - 2.474594494
164 N12 Ryd(3d) 0.000453899 - 2.025982693
165 N12 Ryd(3d) 0.001585753 - 1.955036014
166 N12 Ryd(3d) 0.001067194 - 2.538713964
167 N12 Ryd(3d) 0.000608708 - 2.290566406
168 C13 Cor(1S) 1.998954617 - -10.076989401
169 C13 Val(2S) 0.840612610 - -0.121363407
170 C13 Ryd(3S) 0.001449841 - 1.084804697
171 C13 Ryd(4S) 0.000103595 - 4.064270761
172 C13 Val(2p) 0.901276066 - -0.014909984
173 C13 Ryd(3p) 0.007059049 - 1.094048626
174 C13 Val(2p) 1.076552513 - -0.058097612
175 C13 Ryd(3p) 0.006055798 - 0.938549486
176 C13 Val(2p) 1.031070811 - -0.090251954
177 C13 Ryd(3p) 0.001502874 - 0.729727751
178 C13 Ryd(3d) 0.001267274 - 2.412011431
179 C13 Ryd(3d) 0.001060349 - 2.079164361
180 C13 Ryd(3d) 0.000446997 - 2.224305621
181 C13 Ryd(3d) 0.001128046 - 2.356685710
182 C13 Ryd(3d) 0.000549234 - 2.150871565
183 C14 Cor(1S) 1.999024010 - -10.042027780
184 C14 Val(2S) 0.955044832 - -0.162902765
185 C14 Ryd(3S) 0.000778876 - 1.147188089
186 C14 Ryd(4S) 0.000059381 - 4.096216114
187 C14 Val(2p) 1.101113432 - -0.042615660
188 C14 Ryd(3p) 0.003582621 - 0.875882373
189 C14 Val(2p) 1.118759579 - -0.062989671
190 C14 Ryd(3p) 0.003581200 - 0.933486325
191 C14 Val(2p) 1.062816550 - -0.091383817
192 C14 Ryd(3p) 0.001434200 - 0.745727156
193 C14 Ryd(3d) 0.000735663 - 2.281303988
194 C14 Ryd(3d) 0.000576003 - 2.029435038
195 C14 Ryd(3d) 0.000515632 - 2.171427158
196 C14 Ryd(3d) 0.000530796 - 2.357116250
197 C14 Ryd(3d) 0.000359257 - 2.090661138
198 C15 Cor(1S) 1.999033290 - -10.039211339
199 C15 Val(2S) 0.949708530 - -0.156886784
200 C15 Ryd(3S) 0.000621671 - 1.272584375
201 C15 Ryd(4S) 0.000047048 - 3.963335217
202 C15 Val(2p) 1.094528074 - -0.037263450
203 C15 Ryd(3p) 0.003956505 - 0.847192927
204 C15 Val(2p) 1.124688970 - -0.058630570
205 C15 Ryd(3p) 0.003980334 - 0.935002992
206 C15 Val(2p) 1.042337325 - -0.088562386
207 C15 Ryd(3p) 0.001544056 - 0.722915626
208 C15 Ryd(3d) 0.000740177 - 2.283384029
209 C15 Ryd(3d) 0.000582019 - 2.020461466
210 C15 Ryd(3d) 0.000518722 - 2.148240502
211 C15 Ryd(3d) 0.000601294 - 2.337024103
212 C15 Ryd(3d) 0.000368835 - 2.091010299
213 C16 Cor(1S) 1.999030049 - -10.047554745
214 C16 Val(2S) 0.885637291 - -0.140513605
215 C16 Ryd(3S) 0.000411560 - 1.033222316
216 C16 Ryd(4S) 0.000052027 - 4.215536095
217 C16 Val(2p) 1.063135489 - -0.043476100
218 C16 Ryd(3p) 0.004709777 - 1.190941285
219 C16 Val(2p) 1.066468971 - -0.049760371
220 C16 Ryd(3p) 0.003557386 - 0.850208744
221 C16 Val(2p) 1.008079312 - -0.080392686
222 C16 Ryd(3p) 0.002170574 - 0.736730515
223 C16 Ryd(3d) 0.000773157 - 2.351569627
224 C16 Ryd(3d) 0.000641753 - 2.028403523
225 C16 Ryd(3d) 0.000431191 - 2.232119071
226 C16 Ryd(3d) 0.000635707 - 2.324653157
227 C16 Ryd(3d) 0.000437665 - 2.123286466
228 C17 Cor(1S) 1.999029640 - -10.038034414
229 C17 Val(2S) 0.950877633 - -0.156213905
230 C17 Ryd(3S) 0.000555944 - 1.265594177
231 C17 Ryd(4S) 0.000048619 - 3.977053996
232 C17 Val(2p) 1.095554191 - -0.035708189
233 C17 Ryd(3p) 0.003926293 - 0.843957331
234 C17 Val(2p) 1.132776991 - -0.057107778
235 C17 Ryd(3p) 0.003966725 - 0.960457097
236 C17 Val(2p) 1.033460580 - -0.088361708
237 C17 Ryd(3p) 0.001307030 - 0.713092371
238 C17 Ryd(3d) 0.000750153 - 2.289480564
239 C17 Ryd(3d) 0.000562248 - 2.015476938
240 C17 Ryd(3d) 0.000489391 - 2.137951437
241 C17 Ryd(3d) 0.000615282 - 2.346010835
242 C17 Ryd(3d) 0.000385719 - 2.102478209
243 C18 Cor(1S) 1.999032339 - -10.038497877
244 C18 Val(2S) 0.956647262 - -0.159531286
245 C18 Ryd(3S) 0.000714911 - 1.230967227
246 C18 Ryd(4S) 0.000051128 - 4.021032917
247 C18 Val(2p) 1.099012696 - -0.035234458
248 C18 Ryd(3p) 0.004783967 - 0.863014448
249 C18 Val(2p) 1.122871385 - -0.056705510
250 C18 Ryd(3p) 0.003957494 - 0.941033307
251 C18 Val(2p) 1.029220763 - -0.088462098
252 C18 Ryd(3p) 0.001520041 - 0.716507863
253 C18 Ryd(3d) 0.000770661 - 2.306956804
254 C18 Ryd(3d) 0.000567200 - 2.008729847
255 C18 Ryd(3d) 0.000498020 - 2.135472771
256 C18 Ryd(3d) 0.000532843 - 2.344930987
257 C18 Ryd(3d) 0.000369350 - 2.120301225
258 H19 Val(1S) 0.754518262 - 0.099927540
259 H19 Ryd(2S) 0.001345305 - 0.578442358
260 H20 Val(1S) 0.763878718 - 0.092899122
261 H20 Ryd(2S) 0.001002535 - 0.574273850
262 C21 Cor(1S) 1.999390410 - -10.052995250
263 C21 Val(2S) 1.095746163 - -0.253710835
264 C21 Ryd(3S) 0.000199397 - 1.349035457
265 C21 Ryd(4S) 0.000007168 - 4.164478881
266 C21 Val(2p) 1.086268068 - -0.070652020
267 C21 Ryd(3p) 0.000910716 - 0.523621339
268 C21 Val(2p) 1.252054110 - -0.088284685
269 C21 Ryd(3p) 0.002142573 - 0.655386806
270 C21 Val(2p) 1.247270384 - -0.087862934
271 C21 Ryd(3p) 0.000752393 - 0.646186590
272 C21 Ryd(3d) 0.000571335 - 2.070387591
273 C21 Ryd(3d) 0.000631131 - 1.968815509
274 C21 Ryd(3d) 0.000628831 - 2.062792717
275 C21 Ryd(3d) 0.000755393 - 2.201715888
276 C21 Ryd(3d) 0.000699420 - 2.095050228
277 H22 Val(1S) 0.758174472 - 0.083488813
278 H22 Ryd(2S) 0.000906095 - 0.652850197
279 H23 Val(1S) 0.754717240 - 0.081937894
280 H23 Ryd(2S) 0.000981950 - 0.648514749
281 H24 Val(1S) 0.761415097 - 0.083562321
282 H24 Ryd(2S) 0.000844541 - 0.656501396
283 H25 Val(1S) 0.764850132 - 0.091080167
284 H25 Ryd(2S) 0.001053034 - 0.577431962
285 H26 Val(1S) 0.762757102 - 0.087467320
286 H26 Ryd(2S) 0.001094836 - 0.600919307
287 H27 Val(1S) 0.800184328 - 0.051435229
288 H27 Ryd(2S) 0.002766746 - 0.637923396
289 H28 Val(1S) 0.765870281 - 0.088698528
290 H28 Ryd(2S) 0.001064353 - 0.582444250
291 H29 Val(1S) 0.760851557 - 0.098705432
292 H29 Ryd(2S) 0.000786849 - 0.568309883
293 H30 Val(1S) 0.759695586 - 0.088223683
294 H30 Ryd(2S) 0.000860364 - 0.633660679
295 H31 Val(1S) 0.769307780 - 0.081874843
296 H31 Ryd(2S) 0.000526919 - 0.599749611
297 H32 Val(1S) 0.797727284 - 0.054449821
298 H32 Ryd(2S) 0.001914406 - 0.653343125
299 H33 Val(1S) 0.797697778 - 0.054404982
300 H33 Ryd(2S) 0.001917652 - 0.653641250

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(21.07%)p3.73(78.66%)d0.01(0.27%) 0.643172350 - -0.060417788
2 BD(1)O2(C1) 2s(28.27%)p2.54(71.67%)d0.00(0.07%) 1.356813968 - -0.450795184
3 BD(1)C1(H31) 1s(26.17%)p2.82(73.76%)d0.00(0.07%) 1.229466964 - -0.143047692
4 BD(1)H31(C1) 31s(100.00%) 0.769307141 - 0.082400447
5 BD(1)C1(H32) 1s(26.41%)p2.78(73.52%)d0.00(0.07%) 1.218642877 - -0.151829878
6 BD(1)H32(C1) 32s(100.00%) 0.797708244 - 0.057226069
7 BD(1)C1(H33) 1s(26.41%)p2.78(73.51%)d0.00(0.07%) 1.218647728 - -0.151857364
8 BD(1)H33(C1) 33s(100.00%) 0.797678726 - 0.057182072
9 BD(1)O2(C3) 2s(32.77%)p2.05(67.16%)d0.00(0.07%) 1.342206771 - -0.463681292
10 BD(1)C3(O2) 3s(25.27%)p2.95(74.52%)d0.01(0.21%) 0.674014816 - -0.036688829
11 BD(1)C3(C4) 3s(39.41%)p1.54(60.56%)d0.00(0.03%) 1.006689563 - -0.066148208
12 BD(1)C4(C3) 4s(34.37%)p1.91(65.58%)d0.00(0.05%) 0.998515851 - -0.061662654
13 BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.025827951 - -0.110469048
14 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.049047611 - -0.107497593
15 BD(1)C3(C8) 3s(35.14%)p1.84(64.82%)d0.00(0.04%) 1.004649269 - -0.076813979
16 BD(1)C8(C3) 8s(35.50%)p1.82(64.46%)d0.00(0.04%) 1.001844553 - -0.077189452
17 BD(1)C4(C5) 4s(35.99%)p1.78(63.98%)d0.00(0.03%) 1.007763079 - -0.055674588
18 BD(1)C5(C4) 5s(34.28%)p1.92(65.68%)d0.00(0.04%) 0.982438448 - -0.046596415
19 BD(1)C4(H30) 4s(29.59%)p2.38(70.36%)d0.00(0.05%) 1.230742852 - -0.137533403
20 BD(1)H30(C4) 30s(100.00%) 0.759694560 - 0.088860668
21 BD(1)C5(C6) 5s(35.77%)p1.79(64.19%)d0.00(0.04%) 0.991629370 - -0.037363032
22 BD(1)C6(C5) 6s(36.38%)p1.75(63.59%)d0.00(0.04%) 1.002395518 - -0.043376457
23 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.039465807 - -0.098221007
24 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.011744818 - -0.100317748
25 BD(1)C5(H29) 5s(29.92%)p2.34(70.03%)d0.00(0.05%) 1.232991410 - -0.131657656
26 BD(1)H29(C5) 29s(100.00%) 0.760850424 - 0.099362329
27 BD(1)C6(C7) 6s(34.08%)p1.93(65.87%)d0.00(0.04%) 0.964472720 - -0.040780465
28 BD(1)C7(C6) 7s(34.82%)p1.87(65.15%)d0.00(0.03%) 1.027268170 - -0.070820823
29 BD(1)C6(H28) 6s(29.49%)p2.39(70.45%)d0.00(0.05%) 1.228374611 - -0.135530258
30 BD(1)H28(C6) 28s(100.00%) 0.765867638 - 0.089688692
31 BD(1)C7(C8) 7s(33.14%)p2.02(66.82%)d0.00(0.04%) 1.023929446 - -0.082053053
32 BD(1)C8(C7) 8s(38.08%)p1.63(61.88%)d0.00(0.04%) 0.983444867 - -0.058578546
33 BD(2)C7(C8) 7s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.104738905 - -0.104991931
34 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.949667978 - -0.106797871
35 BD(1)C7(C11) 7s(31.98%)p2.13(67.98%)d0.00(0.04%) 1.025053276 - -0.095257676
36 BD(1)C11(C7) 11s(35.84%)p1.79(64.11%)d0.00(0.04%) 0.975513353 - -0.072298401
37 BD(1)C8(O9) 8s(26.20%)p2.81(73.60%)d0.01(0.20%) 0.689394715 - -0.041220876
38 BD(1)O9(C8) 9s(33.42%)p1.99(66.50%)d0.00(0.07%) 1.319876650 - -0.454877282
39 BD(1)O9(H10) 9s(25.98%)p2.85(73.93%)d0.00(0.09%) 1.578334041 - -0.469102030
40 BD(1)H10(O9) 10s(100.00%) 0.479373426 - 0.172913228
41 BD(1)C11(N12) 11s(32.52%)p2.07(67.38%)d0.00(0.10%) 0.800563739 - 0.013147118
42 BD(1)N12(C11) 12s(39.16%)p1.55(60.78%)d0.00(0.05%) 1.198034177 - -0.282336097
43 BD(2)C11(N12) 11s(0.27%)p99.99(99.56%)d0.62(0.17%) 0.861127737 - -0.117103832
44 BD(2)N12(C11) 12s(0.27%)p99.99(99.59%)d0.49(0.13%) 1.261655644 - -0.192066584
45 BD(1)C11(H27) 11s(31.45%)p2.18(68.49%)d0.00(0.06%) 1.221092487 - -0.165531783
46 BD(1)H27(C11) 27s(100.00%) 0.800134130 - 0.055571950
47 BD(1)N12(C13) 12s(34.25%)p1.92(65.70%)d0.00(0.06%) 1.200322791 - -0.277394164
48 BD(1)C13(N12) 13s(28.26%)p2.54(71.64%)d0.00(0.10%) 0.810896108 - -0.037955305
49 BD(1)C13(C14) 13s(36.35%)p1.75(63.61%)d0.00(0.03%) 1.013049681 - -0.068269474
50 BD(1)C14(C13) 14s(34.51%)p1.90(65.44%)d0.00(0.04%) 0.992165782 - -0.051844815
51 BD(2)C13(C14) 13s(0.01%)p99.99(99.96%)d2.41(0.03%) 1.012493419 - -0.102591453
52 BD(2)C14(C13) 14s(0.02%)p99.99(99.94%)d1.70(0.04%) 1.019689042 - -0.104202128
53 BD(1)C13(C18) 13s(35.26%)p1.84(64.71%)d0.00(0.03%) 1.016055567 - -0.065091072
54 BD(1)C18(C13) 18s(34.50%)p1.90(65.46%)d0.00(0.04%) 0.981188119 - -0.046219193
55 BD(1)C14(C15) 14s(35.95%)p1.78(64.02%)d0.00(0.04%) 0.999380903 - -0.048282220
56 BD(1)C15(C14) 15s(35.37%)p1.83(64.59%)d0.00(0.04%) 0.991464692 - -0.047117487
57 BD(1)C14(H26) 14s(29.48%)p2.39(70.47%)d0.00(0.05%) 1.230154425 - -0.138674099
58 BD(1)H26(C14) 26s(100.00%) 0.762754595 - 0.088443384
59 BD(1)C15(C16) 15s(35.52%)p1.81(64.44%)d0.00(0.04%) 0.988485080 - -0.042401004
60 BD(1)C16(C15) 16s(34.27%)p1.92(65.69%)d0.00(0.04%) 1.010080470 - -0.055003617
61 BD(2)C15(C16) 15s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.005248267 - -0.100395919
62 BD(2)C16(C15) 16s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.988724613 - -0.091773466
63 BD(1)C15(H25) 15s(29.07%)p2.44(70.87%)d0.00(0.05%) 1.229951108 - -0.134302503
64 BD(1)H25(C15) 25s(100.00%) 0.764847499 - 0.092067951
65 BD(1)C16(C17) 16s(34.04%)p1.94(65.92%)d0.00(0.04%) 1.010986756 - -0.056872733
66 BD(1)C17(C16) 17s(35.32%)p1.83(64.64%)d0.00(0.04%) 0.987759464 - -0.042649229
67 BD(1)C16(C21) 16s(31.64%)p2.16(68.33%)d0.00(0.03%) 1.015436901 - -0.102879324
68 BD(1)C21(C16) 21s(28.62%)p2.49(71.34%)d0.00(0.05%) 0.984051008 - -0.087129008
69 BD(1)C17(C18) 17s(35.53%)p1.81(64.43%)d0.00(0.04%) 0.995203952 - -0.045571947
70 BD(1)C18(C17) 18s(35.80%)p1.79(64.16%)d0.00(0.04%) 0.995754445 - -0.043735569
71 BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.002875515 - -0.099389591
72 BD(2)C18(C17) 18s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996368825 - -0.098778701
73 BD(1)C17(H20) 17s(29.10%)p2.43(70.85%)d0.00(0.05%) 1.230636554 - -0.133104448
74 BD(1)H20(C17) 20s(100.00%) 0.763876386 - 0.093827594
75 BD(1)C18(H19) 18s(29.66%)p2.37(70.29%)d0.00(0.05%) 1.238437054 - -0.133812476
76 BD(1)H19(C18) 19s(100.00%) 0.754514838 - 0.101066886
77 BD(1)C21(H22) 21s(23.87%)p3.19(76.07%)d0.00(0.06%) 1.234273090 - -0.132304138
78 BD(1)H22(C21) 22s(100.00%) 0.758174014 - 0.083939394
79 BD(1)C21(H23) 21s(23.48%)p3.26(76.46%)d0.00(0.06%) 1.233455649 - -0.133124934
80 BD(1)H23(C21) 23s(100.00%) 0.754715849 - 0.082726372
81 BD(1)C21(H24) 21s(24.02%)p3.16(75.92%)d0.00(0.06%) 1.233119513 - -0.131588784
82 BD(1)H24(C21) 24s(100.00%) 0.761414952 - 0.083814109
83 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999427635 - -10.128615212
84 CR(1)O2 s(100.00%) 1.999740420 - -18.966032439
85 CR(1)C3 s(100.00%) 1.998767324 - -10.108797388
86 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999049259 - -10.045807470
87 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999104334 - -10.038291765
88 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999072393 - -10.040706859
89 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998969031 - -10.046013884
90 CR(1)C8 s(100.00%)p0.00(0.00%) 1.998794148 - -10.115213172
91 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999774569 - -18.941695519
92 CR(1)C11 s(100.00%)p0.00(0.00%) 1.999243264 - -10.102833239
93 CR(1)N12 s(100.00%)p0.00(0.00%) 1.999321270 - -14.152114232
94 CR(1)C13 s(100.00%)p0.00(0.00%) 1.998950685 - -10.077343695
95 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999027015 - -10.042465112
96 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999037485 - -10.039570018
97 CR(1)C16 s(100.00%) 1.999030255 - -10.047902648
98 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999033640 - -10.038394039
99 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999035760 - -10.038822561
100 CR(1)C21 s(100.00%)p0.00(0.00%) 1.999390886 - -10.052838498
101 LP(1)O2 s(38.93%)p1.57(61.00%)d0.00(0.06%) 1.962924177 - -0.534480691
102 LP(2)O2 s(0.00%)p1.00(99.90%)d0.00(0.10%) 1.838959259 - -0.297933157
103 LP(1)O9 s(40.57%)p1.46(59.37%)d0.00(0.06%) 1.973333999 - -0.546551261
104 LP(2)O9 s(0.00%)p1.00(99.87%)d0.00(0.12%) 1.802924273 - -0.288976185
105 LP(1)N12 s(26.38%)p2.79(73.58%)d0.00(0.04%) 1.849895597 - -0.347052459
106 RY*(1)C1 s(19.93%)p2.48(49.38%)d1.54(30.69%) 0.002324407 - 1.175324372
107 RY*(2)C1 s(0.78%)p99.99(95.54%)d4.74(3.68%) 0.001635799 - 0.759576933
108 RY*(3)C1 s(0.00%)p1.00(0.17%)d99.99(99.83%) 0.001526252 - 1.992166267
109 RY*(4)C1 s(9.16%)p2.66(24.39%)d7.26(66.45%) 0.000397443 - 1.675189356
110 RY*(5)C1 s(0.00%)p1.00(94.49%)d0.06(5.50%) 0.000250056 - 0.624419853
111 RY*(6)C1 s(13.70%)p0.23(3.17%)d6.07(83.13%) 0.000031666 - 2.030945144
112 RY*(7)C1 s(58.90%)p0.45(26.69%)d0.24(14.41%) 0.000002580 - 1.124219191
113 RY*(8)C1 s(0.32%)p16.10(5.15%)d99.99(94.53%) 0.000001178 - 1.923114536
114 RY*(9)C1 s(96.43%)p0.01(1.09%)d0.03(2.48%) 0.000001820 - 4.057116858
115 RY*(10)C1 s(0.72%)p0.66(0.48%)d99.99(98.80%) 0.000004228 - 2.099556150
116 RY*(1)O2 s(19.68%)p3.68(72.47%)d0.40(7.85%) 0.002962420 - 1.168013481
117 RY*(2)O2 s(0.01%)p1.00(97.41%)d0.03(2.58%) 0.002725705 - 1.068149721
118 RY*(3)O2 s(8.75%)p8.89(77.77%)d1.54(13.48%) 0.000672442 - 1.726570783
119 RY*(4)O2 s(0.01%)p0.66(0.01%)d99.99(99.98%) 0.000234416 - 2.008434518
120 RY*(5)O2 s(69.13%)p0.37(25.34%)d0.08(5.53%) 0.000187051 - 2.201700807
121 RY*(6)O2 s(16.81%)p0.90(15.21%)d4.04(67.97%) 0.000072448 - 2.582149881
122 RY*(7)O2 s(74.22%)p0.03(2.32%)d0.32(23.46%) 0.000056663 - 3.337925698
123 RY*(8)O2 s(0.20%)p13.17(2.57%)d99.99(97.23%) 0.000009790 - 1.914645877
124 RY*(9)O2 s(10.73%)p0.54(5.81%)d7.78(83.47%) 0.000014459 - 2.501063476
125 RY*(10)O2 s(0.48%)p2.80(1.36%)d99.99(98.16%) 0.000010902 - 2.255453688
126 RY*(1)C3 s(1.61%)p60.41(97.27%)d0.70(1.12%) 0.007621702 - 0.992534424
127 RY*(2)C3 s(0.14%)p99.99(82.83%)d99.99(17.03%) 0.004219805 - 1.319028901
128 RY*(3)C3 s(0.00%)p1.00(0.88%)d99.99(99.12%) 0.002369890 - 1.958916851
129 RY*(4)C3 s(63.53%)p0.05(2.92%)d0.53(33.55%) 0.001512139 - 1.695838580
130 RY*(5)C3 s(0.00%)p1.00(78.19%)d0.28(21.81%) 0.000682902 - 0.944356954
131 RY*(6)C3 s(0.01%)p99.99(20.98%)d99.99(79.01%) 0.000534113 - 1.648243007
132 RY*(7)C3 s(33.08%)p0.22(7.44%)d1.80(59.48%) 0.000292602 - 1.934754753
133 RY*(8)C3 s(5.21%)p1.73(9.02%)d16.47(85.77%) 0.000189140 - 2.250697392
134 RY*(9)C3 s(90.04%)p0.00(0.45%)d0.11(9.51%) 0.000087977 - 3.929464021
135 RY*(10)C3 s(6.56%)p0.03(0.17%)d14.21(93.26%) 0.000034184 - 2.388571161
136 RY*(1)C4 s(0.17%)p99.99(92.75%)d42.00(7.09%) 0.003612757 - 1.291623051
137 RY*(2)C4 s(0.58%)p99.99(98.02%)d2.41(1.40%) 0.002657063 - 0.843858042
138 RY*(3)C4 s(0.00%)p1.00(52.21%)d0.92(47.79%) 0.000909511 - 1.260929652
139 RY*(4)C4 s(0.00%)p1.00(44.88%)d1.23(55.11%) 0.000527423 - 1.346387756
140 RY*(5)C4 s(92.67%)p0.01(0.87%)d0.07(6.46%) 0.000367347 - 1.162510562
141 RY*(6)C4 s(3.50%)p0.47(1.66%)d27.12(94.85%) 0.000070771 - 2.391341813
142 RY*(7)C4 s(71.59%)p0.00(0.25%)d0.39(28.16%) 0.000042149 - 3.709854449
143 RY*(8)C4 s(0.00%)p1.00(2.95%)d32.89(97.05%) 0.000029331 - 1.782169985
144 RY*(9)C4 s(4.30%)p1.50(6.47%)d20.76(89.23%) 0.000035355 - 2.210263326
145 RY*(10)C4 s(27.23%)p0.00(0.07%)d2.67(72.69%) 0.000012069 - 2.780186163
146 RY*(1)C5 s(0.24%)p99.99(92.81%)d29.45(6.95%) 0.004797966 - 1.281186993
147 RY*(2)C5 s(0.00%)p1.00(98.90%)d0.01(1.10%) 0.003113346 - 0.707949265
148 RY*(3)C5 s(0.00%)p1.00(63.05%)d0.59(36.95%) 0.000734010 - 1.091311668
149 RY*(4)C5 s(0.00%)p1.00(29.07%)d2.44(70.93%) 0.000595310 - 1.561406703
150 RY*(5)C5 s(98.82%)p0.00(0.07%)d0.01(1.11%) 0.000264802 - 1.352193969
151 RY*(6)C5 s(0.28%)p4.03(1.12%)d99.99(98.60%) 0.000093204 - 2.387687088
152 RY*(7)C5 s(43.20%)p0.02(1.01%)d1.29(55.79%) 0.000040283 - 3.132217902
153 RY*(8)C5 s(12.20%)p0.51(6.19%)d6.69(81.61%) 0.000014542 - 2.253817183
154 RY*(9)C5 s(0.90%)p8.64(7.77%)d99.99(91.33%) 0.000001867 - 1.762049393
155 RY*(10)C5 s(44.40%)p0.00(0.15%)d1.25(55.46%) 0.000009261 - 3.027010476
156 RY*(1)C6 s(0.07%)p99.99(93.46%)d91.83(6.47%) 0.004694091 - 1.291542064
157 RY*(2)C6 s(0.12%)p99.99(97.48%)d19.21(2.39%) 0.002569833 - 0.779066303
158 RY*(3)C6 s(0.00%)p1.00(25.25%)d2.96(74.75%) 0.000776119 - 1.614622812
159 RY*(4)C6 s(0.00%)p1.00(68.25%)d0.47(31.75%) 0.000617839 - 1.022641427
160 RY*(5)C6 s(93.79%)p0.00(0.32%)d0.06(5.89%) 0.000228724 - 1.311090341
161 RY*(6)C6 s(2.27%)p1.25(2.83%)d41.81(94.90%) 0.000071612 - 2.338408296
162 RY*(7)C6 s(60.65%)p0.00(0.11%)d0.65(39.24%) 0.000042681 - 3.374064391
163 RY*(8)C6 s(1.04%)p6.07(6.32%)d89.02(92.64%) 0.000013224 - 1.797520077
164 RY*(9)C6 s(3.78%)p1.55(5.87%)d23.93(90.36%) 0.000021905 - 2.245862733
165 RY*(10)C6 s(38.32%)p0.01(0.24%)d1.60(61.44%) 0.000012644 - 2.926729130
166 RY*(1)C7 s(0.02%)p99.99(98.04%)d99.99(1.95%) 0.006397363 - 1.251067373
167 RY*(2)C7 s(0.67%)p99.99(94.09%)d7.89(5.25%) 0.004466813 - 1.358109699
168 RY*(3)C7 s(0.40%)p99.99(73.68%)d64.28(25.92%) 0.000963493 - 1.033750210
169 RY*(4)C7 s(0.96%)p8.40(8.08%)d94.53(90.95%) 0.000644331 - 1.814871709
170 RY*(5)C7 s(90.57%)p0.01(0.85%)d0.09(8.58%) 0.000539622 - 1.227937952
171 RY*(6)C7 s(0.44%)p40.73(17.84%)d99.99(81.72%) 0.000265318 - 1.692071883
172 RY*(7)C7 s(22.19%)p0.14(3.17%)d3.36(74.64%) 0.000139032 - 2.786422938
173 RY*(8)C7 s(16.09%)p0.12(1.90%)d5.10(82.02%) 0.000094241 - 2.571834279
174 RY*(9)C7 s(53.67%)p0.04(2.26%)d0.82(44.07%) 0.000045333 - 3.331541711
175 RY*(10)C7 s(15.05%)p0.01(0.17%)d5.63(84.78%) 0.000015072 - 2.593418792
176 RY*(1)C8 s(2.50%)p38.49(96.23%)d0.51(1.27%) 0.008262242 - 0.956662996
177 RY*(2)C8 s(0.03%)p99.99(89.86%)d99.99(10.12%) 0.003648169 - 1.188056616
178 RY*(3)C8 s(0.00%)p1.00(6.33%)d14.79(93.67%) 0.002826933 - 1.876136313
179 RY*(4)C8 s(42.26%)p0.11(4.67%)d1.26(53.07%) 0.001596414 - 2.012516652
180 RY*(5)C8 s(0.01%)p1.00(1.97%)d49.83(98.03%) 0.000644169 - 1.887218272
181 RY*(6)C8 s(35.71%)p0.19(6.79%)d1.61(57.51%) 0.000553733 - 1.885669172
182 RY*(7)C8 s(0.08%)p99.99(91.51%)d99.99(8.41%) 0.000306890 - 0.779545866
183 RY*(8)C8 s(23.31%)p0.08(1.97%)d3.21(74.72%) 0.000214451 - 2.149658876
184 RY*(9)C8 s(92.46%)p0.01(0.49%)d0.08(7.05%) 0.000099155 - 3.951104448
185 RY*(10)C8 s(3.88%)p0.07(0.28%)d24.67(95.84%) 0.000023628 - 2.406998716
186 RY*(1)O9 s(3.02%)p29.81(90.10%)d2.27(6.88%) 0.001706958 - 1.236279906
187 RY*(2)O9 s(0.47%)p99.99(92.37%)d15.28(7.16%) 0.001656600 - 1.060974635
188 RY*(3)O9 s(85.38%)p0.15(13.23%)d0.02(1.39%) 0.000248977 - 1.935144232
189 RY*(4)O9 s(10.77%)p8.09(87.12%)d0.20(2.11%) 0.000159176 - 1.428171915
190 RY*(5)O9 s(77.17%)p0.04(2.74%)d0.26(20.09%) 0.000037873 - 3.609878976
191 RY*(6)O9 s(0.29%)p3.56(1.03%)d99.99(98.69%) 0.000026643 - 1.775210323
192 RY*(7)O9 s(0.82%)p7.29(5.98%)d99.99(93.20%) 0.000032548 - 2.347997123
193 RY*(8)O9 s(0.29%)p20.21(5.91%)d99.99(93.80%) 0.000005739 - 1.984793599
194 RY*(9)O9 s(14.34%)p0.09(1.35%)d5.88(84.31%) 0.000014721 - 2.886289100
195 RY*(10)O9 s(7.48%)p0.07(0.49%)d12.31(92.04%) 0.000007997 - 2.284962261
196 RY*(1)H10 s(100.00%) 0.005115440 - 0.730117581
197 RY*(1)C11 s(10.31%)p8.27(85.30%)d0.43(4.38%) 0.005000501 - 1.017889258
198 RY*(2)C11 s(27.27%)p1.86(50.65%)d0.81(22.08%) 0.004393184 - 1.329608765
199 RY*(3)C11 s(28.19%)p2.24(63.20%)d0.31(8.61%) 0.001378190 - 1.126767855
200 RY*(4)C11 s(0.39%)p8.89(3.50%)d99.99(96.11%) 0.001380581 - 1.915668994
201 RY*(5)C11 s(9.66%)p8.61(83.24%)d0.73(7.10%) 0.000615889 - 0.856473862
202 RY*(6)C11 s(33.39%)p0.16(5.43%)d1.83(61.18%) 0.000172210 - 1.962245573
203 RY*(7)C11 s(21.16%)p0.21(4.45%)d3.52(74.39%) 0.000117671 - 2.421845785
204 RY*(8)C11 s(56.83%)p0.06(3.62%)d0.70(39.55%) 0.000042610 - 3.416594522
205 RY*(9)C11 s(4.27%)p0.18(0.78%)d22.24(94.95%) 0.000014478 - 1.901795621
206 RY*(10)C11 s(8.43%)p0.03(0.29%)d10.82(91.27%) 0.000012755 - 2.276591452
207 RY*(1)N12 s(7.81%)p11.24(87.77%)d0.57(4.42%) 0.004482198 - 1.138323543
208 RY*(2)N12 s(3.03%)p30.36(92.12%)d1.60(4.85%) 0.002427637 - 1.219024814
209 RY*(3)N12 s(0.31%)p99.99(95.77%)d12.70(3.92%) 0.001259485 - 0.986526896
210 RY*(4)N12 s(1.20%)p4.66(5.61%)d77.44(93.19%) 0.000464185 - 2.028083535
211 RY*(5)N12 s(55.73%)p0.07(3.73%)d0.73(40.55%) 0.000284838 - 2.008313491
212 RY*(6)N12 s(33.80%)p0.14(4.63%)d1.82(61.57%) 0.000166034 - 2.215106798
213 RY*(7)N12 s(56.66%)p0.02(0.92%)d0.75(42.42%) 0.000041348 - 3.074920051
214 RY*(8)N12 s(7.13%)p1.09(7.76%)d11.93(85.11%) 0.000035246 - 2.320955788
215 RY*(9)N12 s(20.26%)p0.09(1.81%)d3.85(77.94%) 0.000015298 - 2.343546521
216 RY*(10)N12 s(14.01%)p0.02(0.24%)d6.12(85.75%) 0.000016449 - 2.670068424
217 RY*(1)C13 s(1.31%)p68.01(88.83%)d7.55(9.86%) 0.007052732 - 1.210573755
218 RY*(2)C13 s(0.54%)p99.99(98.04%)d2.65(1.42%) 0.005689694 - 1.012866700
219 RY*(3)C13 s(35.90%)p1.01(36.17%)d0.78(27.93%) 0.001880847 - 1.311493158
220 RY*(4)C13 s(28.93%)p0.70(20.31%)d1.75(50.77%) 0.001343718 - 1.626565397
221 RY*(5)C13 s(0.14%)p43.66(5.94%)d99.99(93.93%) 0.000717463 - 1.869566844
222 RY*(6)C13 s(2.31%)p16.06(37.07%)d26.26(60.62%) 0.000519249 - 1.548377628
223 RY*(7)C13 s(31.31%)p0.21(6.48%)d1.99(62.22%) 0.000245403 - 1.887126555
224 RY*(8)C13 s(5.54%)p1.16(6.41%)d15.89(88.05%) 0.000112522 - 2.281115308
225 RY*(9)C13 s(72.49%)p0.01(0.51%)d0.37(27.00%) 0.000070740 - 3.788980905
226 RY*(10)C13 s(21.67%)p0.01(0.32%)d3.60(78.01%) 0.000011847 - 2.587412399
227 RY*(1)C14 s(0.09%)p99.99(92.60%)d81.23(7.31%) 0.003968354 - 1.260165953
228 RY*(2)C14 s(0.07%)p99.99(97.97%)d29.57(1.96%) 0.002717391 - 0.819904757
229 RY*(3)C14 s(11.57%)p0.01(0.15%)d7.63(88.28%) 0.000658909 - 1.854197511
230 RY*(4)C14 s(22.04%)p3.13(68.96%)d0.41(9.00%) 0.000520071 - 0.839209881
231 RY*(5)C14 s(62.35%)p0.39(24.06%)d0.22(13.59%) 0.000437464 - 1.096577524
232 RY*(6)C14 s(5.94%)p0.25(1.51%)d15.57(92.54%) 0.000087415 - 2.390315699
233 RY*(7)C14 s(66.55%)p0.00(0.23%)d0.50(33.22%) 0.000042057 - 3.652825988
234 RY*(8)C14 s(7.17%)p0.94(6.75%)d12.00(86.07%) 0.000038398 - 2.296382811
235 RY*(9)C14 s(17.93%)p0.21(3.70%)d4.37(78.36%) 0.000011657 - 2.387829841
236 RY*(10)C14 s(6.32%)p0.66(4.18%)d14.16(89.50%) 0.000013146 - 2.114582347
237 RY*(1)C15 s(0.04%)p99.99(92.58%)d99.99(7.38%) 0.004816369 - 1.281650678
238 RY*(2)C15 s(0.19%)p99.99(97.70%)d11.37(2.11%) 0.002689804 - 0.761216904
239 RY*(3)C15 s(1.27%)p0.10(0.13%)d77.81(98.60%) 0.000660750 - 1.946197216
240 RY*(4)C15 s(0.09%)p99.99(91.08%)d93.27(8.82%) 0.000427006 - 0.710484846
241 RY*(5)C15 s(92.97%)p0.00(0.13%)d0.07(6.90%) 0.000300898 - 1.182906374
242 RY*(6)C15 s(4.77%)p0.42(2.00%)d19.55(93.23%) 0.000088148 - 2.331172843
243 RY*(7)C15 s(65.00%)p0.00(0.21%)d0.54(34.78%) 0.000044759 - 3.577497566
244 RY*(8)C15 s(15.76%)p0.26(4.13%)d5.08(80.11%) 0.000013094 - 2.375420788
245 RY*(9)C15 s(4.45%)p1.38(6.14%)d20.11(89.41%) 0.000021323 - 2.235095935
246 RY*(10)C15 s(15.50%)p0.39(6.02%)d5.06(78.48%) 0.000008068 - 2.202740787
247 RY*(1)C16 s(2.90%)p31.17(90.42%)d2.30(6.68%) 0.004898768 - 1.313621792
248 RY*(2)C16 s(0.03%)p99.99(95.63%)d99.99(4.34%) 0.003788017 - 0.970201826
249 RY*(3)C16 s(0.96%)p89.33(85.54%)d14.10(13.50%) 0.001808783 - 0.861366354
250 RY*(4)C16 s(0.11%)p4.50(0.48%)d99.99(99.41%) 0.000616134 - 1.928912180
251 RY*(5)C16 s(59.19%)p0.08(4.48%)d0.61(36.33%) 0.000273318 - 1.511773426
252 RY*(6)C16 s(35.43%)p0.11(3.82%)d1.71(60.76%) 0.000226888 - 1.893503012
253 RY*(7)C16 s(0.85%)p14.60(12.44%)d99.99(86.71%) 0.000170222 - 1.759171178
254 RY*(8)C16 s(34.83%)p0.11(3.84%)d1.76(61.33%) 0.000073885 - 3.049393192
255 RY*(9)C16 s(39.37%)p0.09(3.43%)d1.45(57.20%) 0.000048494 - 3.041655944
256 RY*(10)C16 s(26.38%)p0.00(0.04%)d2.79(73.58%) 0.000008406 - 2.749806177
257 RY*(1)C17 s(0.02%)p99.99(92.47%)d99.99(7.51%) 0.004732783 - 1.292634081
258 RY*(2)C17 s(0.06%)p99.99(97.58%)d37.91(2.35%) 0.002616384 - 0.766296210
259 RY*(3)C17 s(0.24%)p13.78(3.36%)d99.99(96.39%) 0.000643635 - 1.910914570
260 RY*(4)C17 s(0.07%)p99.99(85.43%)d99.99(14.50%) 0.000363362 - 0.778992034
261 RY*(5)C17 s(96.17%)p0.00(0.25%)d0.04(3.57%) 0.000269664 - 1.124091349
262 RY*(6)C17 s(5.22%)p0.39(2.06%)d17.75(92.72%) 0.000091219 - 2.400866477
263 RY*(7)C17 s(64.56%)p0.01(0.37%)d0.54(35.07%) 0.000042967 - 3.574395744
264 RY*(8)C17 s(1.79%)p4.11(7.37%)d50.61(90.83%) 0.000021058 - 2.221177532
265 RY*(9)C17 s(19.92%)p0.26(5.11%)d3.76(74.97%) 0.000007006 - 2.380282389
266 RY*(10)C17 s(11.99%)p0.51(6.12%)d6.83(81.90%) 0.000009236 - 2.185585831
267 RY*(1)C18 s(0.16%)p99.99(94.36%)d34.16(5.48%) 0.004897224 - 1.259317735
268 RY*(2)C18 s(0.14%)p99.99(97.95%)d13.40(1.91%) 0.003156497 - 0.765409950
269 RY*(3)C18 s(0.03%)p99.99(12.76%)d99.99(87.21%) 0.000630301 - 1.787250962
270 RY*(4)C18 s(0.93%)p87.38(81.23%)d19.19(17.84%) 0.000506263 - 0.845731116
271 RY*(5)C18 s(95.26%)p0.01(0.84%)d0.04(3.90%) 0.000380577 - 1.156962199
272 RY*(6)C18 s(1.86%)p1.25(2.33%)d51.46(95.81%) 0.000097672 - 2.335657599
273 RY*(7)C18 s(70.57%)p0.01(0.48%)d0.41(28.95%) 0.000042425 - 3.596926515
274 RY*(8)C18 s(16.63%)p0.21(3.47%)d4.80(79.90%) 0.000015937 - 2.404454974
275 RY*(9)C18 s(1.30%)p2.94(3.83%)d72.91(94.87%) 0.000023949 - 2.236777554
276 RY*(10)C18 s(13.15%)p0.22(2.89%)d6.39(83.96%) 0.000015013 - 2.283396063
277 RY*(1)H19 s(100.00%) 0.001348729 - 0.577303012
278 RY*(1)H20 s(100.00%) 0.001004866 - 0.573345378
279 RY*(1)C21 s(0.00%)p1.00(92.18%)d0.08(7.81%) 0.002663365 - 0.796420883
280 RY*(2)C21 s(0.16%)p99.99(36.87%)d99.99(62.97%) 0.000609130 - 1.541962311
281 RY*(3)C21 s(16.47%)p4.98(82.01%)d0.09(1.52%) 0.000386006 - 0.666062951
282 RY*(4)C21 s(3.52%)p14.52(51.18%)d12.86(45.30%) 0.000032030 - 1.327239467
283 RY*(5)C21 s(82.67%)p0.20(16.69%)d0.01(0.64%) 0.000008575 - 1.236021487
284 RY*(6)C21 s(0.45%)p8.11(3.62%)d99.99(95.94%) 0.000016351 - 2.129259450
285 RY*(7)C21 s(96.69%)p0.02(1.95%)d0.01(1.36%) 0.000006061 - 4.071966852
286 RY*(8)C21 s(0.03%)p99.99(6.74%)d99.99(93.23%) 0.000005151 - 1.963499882
287 RY*(9)C21 s(0.00%)p1.00(8.42%)d10.88(91.58%) 0.000003576 - 1.970073396
288 RY*(10)C21 s(0.01%)p45.94(0.57%)d99.99(99.41%) 0.000007100 - 2.018443966
289 RY*(1)H22 s(100.00%) 0.000906552 - 0.652399615
290 RY*(1)H23 s(100.00%) 0.000983340 - 0.647726271
291 RY*(1)H24 s(100.00%) 0.000844687 - 0.656249608
292 RY*(1)H25 s(100.00%) 0.001055667 - 0.576444178
293 RY*(1)H26 s(100.00%) 0.001097343 - 0.599943243
294 RY*(1)H27 s(100.00%) 0.002816944 - 0.633786675
295 RY*(1)H28 s(100.00%) 0.001066995 - 0.581454086
296 RY*(1)H29 s(100.00%) 0.000787982 - 0.567652987
297 RY*(1)H30 s(100.00%) 0.000861389 - 0.633023693
298 RY*(1)H31 s(100.00%) 0.000527558 - 0.599224007
299 RY*(1)H32 s(100.00%) 0.001933445 - 0.650566877
300 RY*(1)H33 s(100.00%) 0.001936703 - 0.650864161

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1, 2 1.992382593 - -0.811617505
2 BD(1)C1-H31 3, 4 1.990724632 - -0.521655010
3 BD(1)C1-H32 5, 6 1.995599038 - -0.525146509
4 BD(1)C1-H33 7, 8 1.995602879 - -0.525200369
5 BD(1)O2-C3 9, 10 1.990632360 - -0.884741949
6 BD(1)C3-C4 11, 12 1.980381718 - -0.707138101
7 BD(2)C3-C4 13, 14 1.704497330 - -0.254274268
8 BD(1)C3-C8 15, 16 1.972024140 - -0.689816913
9 BD(1)C4-C5 17, 18 1.975470313 - -0.677068800
10 BD(1)C4-H30 19, 20 1.978120753 - -0.522504724
11 BD(1)C5-C6 21, 22 1.980508511 - -0.692707430
12 BD(2)C5-C6 23, 24 1.739629418 - -0.244309955
13 BD(1)C5-H29 25, 26 1.981812750 - -0.513346920
14 BD(1)C6-C7 27, 28 1.972185509 - -0.675362484
15 BD(1)C6-H28 29, 30 1.980925313 - -0.516834104
16 BD(1)C7-C8 31, 32 1.974018827 - -0.692105971
17 BD(2)C7-C8 33, 34 1.613693724 - -0.244823512
18 BD(1)C7-C11 35, 36 1.974787141 - -0.672377871
19 BD(1)C8-O9 37, 38 1.994168967 - -0.904737461
20 BD(1)O9-H10 39, 40 1.984257053 - -0.720197135
21 BD(1)C11-N12 41, 42 1.987512589 - -0.873638270
22 BD(2)C11-N12 43, 44 1.914178211 - -0.328594154
23 BD(1)C11-H27 45, 46 1.986323656 - -0.540544375
24 BD(1)N12-C13 47, 48 1.983105811 - -0.771130689
25 BD(1)C13-C14 49, 50 1.975571821 - -0.688910977
26 BD(2)C13-C14 51, 52 1.642450637 - -0.244359822
27 BD(1)C13-C18 53, 54 1.973794907 - -0.682555292
28 BD(1)C14-C15 55, 56 1.977249346 - -0.687047215
29 BD(1)C14-H26 57, 58 1.980176341 - -0.519714411
30 BD(1)C15-C16 59, 60 1.976254925 - -0.682848167
31 BD(2)C15-C16 61, 62 1.647168826 - -0.237662963
32 BD(1)C15-H25 63, 64 1.981738686 - -0.513802024
33 BD(1)C16-C17 65, 66 1.975937528 - -0.680036626
34 BD(1)C16-C21 67, 68 1.984288459 - -0.614850826
35 BD(1)C17-C18 69, 70 1.978201777 - -0.687144292
36 BD(2)C17-C18 71, 72 1.686625743 - -0.241794932
37 BD(1)C17-H20 73, 74 1.981829004 - -0.512594289
38 BD(1)C18-H19 75, 76 1.980811069 - -0.512108022
39 BD(1)C21-H22 77, 78 1.986048846 - -0.497225274
40 BD(1)C21-H23 79, 80 1.978459792 - -0.494819949
41 BD(1)C21-H24 81, 82 1.989878237 - -0.498404347
42 CR(1)C1 83 1.999427635 - -10.128615212
43 CR(1)O2 84 1.999740420 - -18.966032439
44 CR(1)C3 85 1.998767324 - -10.108797388
45 CR(1)C4 86 1.999049259 - -10.045807470
46 CR(1)C5 87 1.999104334 - -10.038291765
47 CR(1)C6 88 1.999072393 - -10.040706859
48 CR(1)C7 89 1.998969031 - -10.046013884
49 CR(1)C8 90 1.998794148 - -10.115213172
50 CR(1)O9 91 1.999774569 - -18.941695519
51 CR(1)C11 92 1.999243264 - -10.102833239
52 CR(1)N12 93 1.999321270 - -14.152114232
53 CR(1)C13 94 1.998950685 - -10.077343695
54 CR(1)C14 95 1.999027015 - -10.042465112
55 CR(1)C15 96 1.999037485 - -10.039570018
56 CR(1)C16 97 1.999030255 - -10.047902648
57 CR(1)C17 98 1.999033640 - -10.038394039
58 CR(1)C18 99 1.999035760 - -10.038822561
59 CR(1)C21 100 1.999390886 - -10.052838498
60 LP(1)O2 101 1.962924177 - -0.534480691
61 LP(2)O2 102 1.838959259 - -0.297933157
62 LP(1)O9 103 1.973333999 - -0.546551261
63 LP(2)O9 104 1.802924273 - -0.288976185
64 LP(1)N12 105 1.849895597 - -0.347052459
65 RY*(1)C1 106 0.002324407 - 1.175324372
66 RY*(2)C1 107 0.001635799 - 0.759576933
67 RY*(3)C1 108 0.001526252 - 1.992166267
68 RY*(4)C1 109 0.000397443 - 1.675189356
69 RY*(5)C1 110 0.000250056 - 0.624419853
70 RY*(6)C1 111 0.000031666 - 2.030945144
71 RY*(7)C1 112 0.000002580 - 1.124219191
72 RY*(8)C1 113 0.000001178 - 1.923114536
73 RY*(9)C1 114 0.000001820 - 4.057116858
74 RY*(10)C1 115 0.000004228 - 2.099556150
75 RY*(1)O2 116 0.002962420 - 1.168013481
76 RY*(2)O2 117 0.002725705 - 1.068149721
77 RY*(3)O2 118 0.000672442 - 1.726570783
78 RY*(4)O2 119 0.000234416 - 2.008434518
79 RY*(5)O2 120 0.000187051 - 2.201700807
80 RY*(6)O2 121 0.000072448 - 2.582149881
81 RY*(7)O2 122 0.000056663 - 3.337925698
82 RY*(8)O2 123 0.000009790 - 1.914645877
83 RY*(9)O2 124 0.000014459 - 2.501063476
84 RY*(10)O2 125 0.000010902 - 2.255453688
85 RY*(1)C3 126 0.007621702 - 0.992534424
86 RY*(2)C3 127 0.004219805 - 1.319028901
87 RY*(3)C3 128 0.002369890 - 1.958916851
88 RY*(4)C3 129 0.001512139 - 1.695838580
89 RY*(5)C3 130 0.000682902 - 0.944356954
90 RY*(6)C3 131 0.000534113 - 1.648243007
91 RY*(7)C3 132 0.000292602 - 1.934754753
92 RY*(8)C3 133 0.000189140 - 2.250697392
93 RY*(9)C3 134 0.000087977 - 3.929464021
94 RY*(10)C3 135 0.000034184 - 2.388571161
95 RY*(1)C4 136 0.003612757 - 1.291623051
96 RY*(2)C4 137 0.002657063 - 0.843858042
97 RY*(3)C4 138 0.000909511 - 1.260929652
98 RY*(4)C4 139 0.000527423 - 1.346387756
99 RY*(5)C4 140 0.000367347 - 1.162510562
100 RY*(6)C4 141 0.000070771 - 2.391341813
101 RY*(7)C4 142 0.000042149 - 3.709854449
102 RY*(8)C4 143 0.000029331 - 1.782169985
103 RY*(9)C4 144 0.000035355 - 2.210263326
104 RY*(10)C4 145 0.000012069 - 2.780186163
105 RY*(1)C5 146 0.004797966 - 1.281186993
106 RY*(2)C5 147 0.003113346 - 0.707949265
107 RY*(3)C5 148 0.000734010 - 1.091311668
108 RY*(4)C5 149 0.000595310 - 1.561406703
109 RY*(5)C5 150 0.000264802 - 1.352193969
110 RY*(6)C5 151 0.000093204 - 2.387687088
111 RY*(7)C5 152 0.000040283 - 3.132217902
112 RY*(8)C5 153 0.000014542 - 2.253817183
113 RY*(9)C5 154 0.000001867 - 1.762049393
114 RY*(10)C5 155 0.000009261 - 3.027010476
115 RY*(1)C6 156 0.004694091 - 1.291542064
116 RY*(2)C6 157 0.002569833 - 0.779066303
117 RY*(3)C6 158 0.000776119 - 1.614622812
118 RY*(4)C6 159 0.000617839 - 1.022641427
119 RY*(5)C6 160 0.000228724 - 1.311090341
120 RY*(6)C6 161 0.000071612 - 2.338408296
121 RY*(7)C6 162 0.000042681 - 3.374064391
122 RY*(8)C6 163 0.000013224 - 1.797520077
123 RY*(9)C6 164 0.000021905 - 2.245862733
124 RY*(10)C6 165 0.000012644 - 2.926729130
125 RY*(1)C7 166 0.006397363 - 1.251067373
126 RY*(2)C7 167 0.004466813 - 1.358109699
127 RY*(3)C7 168 0.000963493 - 1.033750210
128 RY*(4)C7 169 0.000644331 - 1.814871709
129 RY*(5)C7 170 0.000539622 - 1.227937952
130 RY*(6)C7 171 0.000265318 - 1.692071883
131 RY*(7)C7 172 0.000139032 - 2.786422938
132 RY*(8)C7 173 0.000094241 - 2.571834279
133 RY*(9)C7 174 0.000045333 - 3.331541711
134 RY*(10)C7 175 0.000015072 - 2.593418792
135 RY*(1)C8 176 0.008262242 - 0.956662996
136 RY*(2)C8 177 0.003648169 - 1.188056616
137 RY*(3)C8 178 0.002826933 - 1.876136313
138 RY*(4)C8 179 0.001596414 - 2.012516652
139 RY*(5)C8 180 0.000644169 - 1.887218272
140 RY*(6)C8 181 0.000553733 - 1.885669172
141 RY*(7)C8 182 0.000306890 - 0.779545866
142 RY*(8)C8 183 0.000214451 - 2.149658876
143 RY*(9)C8 184 0.000099155 - 3.951104448
144 RY*(10)C8 185 0.000023628 - 2.406998716
145 RY*(1)O9 186 0.001706958 - 1.236279906
146 RY*(2)O9 187 0.001656600 - 1.060974635
147 RY*(3)O9 188 0.000248977 - 1.935144232
148 RY*(4)O9 189 0.000159176 - 1.428171915
149 RY*(5)O9 190 0.000037873 - 3.609878976
150 RY*(6)O9 191 0.000026643 - 1.775210323
151 RY*(7)O9 192 0.000032548 - 2.347997123
152 RY*(8)O9 193 0.000005739 - 1.984793599
153 RY*(9)O9 194 0.000014721 - 2.886289100
154 RY*(10)O9 195 0.000007997 - 2.284962261
155 RY*(1)H10 196 0.005115440 - 0.730117581
156 RY*(1)C11 197 0.005000501 - 1.017889258
157 RY*(2)C11 198 0.004393184 - 1.329608765
158 RY*(3)C11 199 0.001378190 - 1.126767855
159 RY*(4)C11 200 0.001380581 - 1.915668994
160 RY*(5)C11 201 0.000615889 - 0.856473862
161 RY*(6)C11 202 0.000172210 - 1.962245573
162 RY*(7)C11 203 0.000117671 - 2.421845785
163 RY*(8)C11 204 0.000042610 - 3.416594522
164 RY*(9)C11 205 0.000014478 - 1.901795621
165 RY*(10)C11 206 0.000012755 - 2.276591452
166 RY*(1)N12 207 0.004482198 - 1.138323543
167 RY*(2)N12 208 0.002427637 - 1.219024814
168 RY*(3)N12 209 0.001259485 - 0.986526896
169 RY*(4)N12 210 0.000464185 - 2.028083535
170 RY*(5)N12 211 0.000284838 - 2.008313491
171 RY*(6)N12 212 0.000166034 - 2.215106798
172 RY*(7)N12 213 0.000041348 - 3.074920051
173 RY*(8)N12 214 0.000035246 - 2.320955788
174 RY*(9)N12 215 0.000015298 - 2.343546521
175 RY*(10)N12 216 0.000016449 - 2.670068424
176 RY*(1)C13 217 0.007052732 - 1.210573755
177 RY*(2)C13 218 0.005689694 - 1.012866700
178 RY*(3)C13 219 0.001880847 - 1.311493158
179 RY*(4)C13 220 0.001343718 - 1.626565397
180 RY*(5)C13 221 0.000717463 - 1.869566844
181 RY*(6)C13 222 0.000519249 - 1.548377628
182 RY*(7)C13 223 0.000245403 - 1.887126555
183 RY*(8)C13 224 0.000112522 - 2.281115308
184 RY*(9)C13 225 0.000070740 - 3.788980905
185 RY*(10)C13 226 0.000011847 - 2.587412399
186 RY*(1)C14 227 0.003968354 - 1.260165953
187 RY*(2)C14 228 0.002717391 - 0.819904757
188 RY*(3)C14 229 0.000658909 - 1.854197511
189 RY*(4)C14 230 0.000520071 - 0.839209881
190 RY*(5)C14 231 0.000437464 - 1.096577524
191 RY*(6)C14 232 0.000087415 - 2.390315699
192 RY*(7)C14 233 0.000042057 - 3.652825988
193 RY*(8)C14 234 0.000038398 - 2.296382811
194 RY*(9)C14 235 0.000011657 - 2.387829841
195 RY*(10)C14 236 0.000013146 - 2.114582347
196 RY*(1)C15 237 0.004816369 - 1.281650678
197 RY*(2)C15 238 0.002689804 - 0.761216904
198 RY*(3)C15 239 0.000660750 - 1.946197216
199 RY*(4)C15 240 0.000427006 - 0.710484846
200 RY*(5)C15 241 0.000300898 - 1.182906374
201 RY*(6)C15 242 0.000088148 - 2.331172843
202 RY*(7)C15 243 0.000044759 - 3.577497566
203 RY*(8)C15 244 0.000013094 - 2.375420788
204 RY*(9)C15 245 0.000021323 - 2.235095935
205 RY*(10)C15 246 0.000008068 - 2.202740787
206 RY*(1)C16 247 0.004898768 - 1.313621792
207 RY*(2)C16 248 0.003788017 - 0.970201826
208 RY*(3)C16 249 0.001808783 - 0.861366354
209 RY*(4)C16 250 0.000616134 - 1.928912180
210 RY*(5)C16 251 0.000273318 - 1.511773426
211 RY*(6)C16 252 0.000226888 - 1.893503012
212 RY*(7)C16 253 0.000170222 - 1.759171178
213 RY*(8)C16 254 0.000073885 - 3.049393192
214 RY*(9)C16 255 0.000048494 - 3.041655944
215 RY*(10)C16 256 0.000008406 - 2.749806177
216 RY*(1)C17 257 0.004732783 - 1.292634081
217 RY*(2)C17 258 0.002616384 - 0.766296210
218 RY*(3)C17 259 0.000643635 - 1.910914570
219 RY*(4)C17 260 0.000363362 - 0.778992034
220 RY*(5)C17 261 0.000269664 - 1.124091349
221 RY*(6)C17 262 0.000091219 - 2.400866477
222 RY*(7)C17 263 0.000042967 - 3.574395744
223 RY*(8)C17 264 0.000021058 - 2.221177532
224 RY*(9)C17 265 0.000007006 - 2.380282389
225 RY*(10)C17 266 0.000009236 - 2.185585831
226 RY*(1)C18 267 0.004897224 - 1.259317735
227 RY*(2)C18 268 0.003156497 - 0.765409950
228 RY*(3)C18 269 0.000630301 - 1.787250962
229 RY*(4)C18 270 0.000506263 - 0.845731116
230 RY*(5)C18 271 0.000380577 - 1.156962199
231 RY*(6)C18 272 0.000097672 - 2.335657599
232 RY*(7)C18 273 0.000042425 - 3.596926515
233 RY*(8)C18 274 0.000015937 - 2.404454974
234 RY*(9)C18 275 0.000023949 - 2.236777554
235 RY*(10)C18 276 0.000015013 - 2.283396063
236 RY*(1)H19 277 0.001348729 - 0.577303012
237 RY*(1)H20 278 0.001004866 - 0.573345378
238 RY*(1)C21 279 0.002663365 - 0.796420883
239 RY*(2)C21 280 0.000609130 - 1.541962311
240 RY*(3)C21 281 0.000386006 - 0.666062951
241 RY*(4)C21 282 0.000032030 - 1.327239467
242 RY*(5)C21 283 0.000008575 - 1.236021487
243 RY*(6)C21 284 0.000016351 - 2.129259450
244 RY*(7)C21 285 0.000006061 - 4.071966852
245 RY*(8)C21 286 0.000005151 - 1.963499882
246 RY*(9)C21 287 0.000003576 - 1.970073396
247 RY*(10)C21 288 0.000007100 - 2.018443966
248 RY*(1)H22 289 0.000906552 - 0.652399615
249 RY*(1)H23 290 0.000983340 - 0.647726271
250 RY*(1)H24 291 0.000844687 - 0.656249608
251 RY*(1)H25 292 0.001055667 - 0.576444178
252 RY*(1)H26 293 0.001097343 - 0.599943243
253 RY*(1)H27 294 0.002816944 - 0.633786675
254 RY*(1)H28 295 0.001066995 - 0.581454086
255 RY*(1)H29 296 0.000787982 - 0.567652987
256 RY*(1)H30 297 0.000861389 - 0.633023693
257 RY*(1)H31 298 0.000527558 - 0.599224007
258 RY*(1)H32 299 0.001933445 - 0.650566877
259 RY*(1)H33 300 0.001936703 - 0.650864161
260 BD*(1)C1-O2 0.007603724 - 0.300404534
261 BD*(1)C1-H31 0.008049473 - 0.461007766
262 BD*(1)C1-H32 0.020752083 - 0.430542700
263 BD*(1)C1-H33 0.020723575 - 0.430525076
264 BD*(1)O2-C3 0.025589227 - 0.384371829
265 BD*(1)C3-C4 0.024823695 - 0.579327239
266 BD*(2)C3-C4 0.370378233 - 0.036307627
267 BD*(1)C3-C8 0.034469680 - 0.535813483
268 BD*(1)C4-C5 0.014731214 - 0.574797797
269 BD*(1)C4-H30 0.012316660 - 0.473831990
270 BD*(1)C5-C6 0.013516377 - 0.611967942
271 BD*(2)C5-C6 0.311581207 - 0.045771200
272 BD*(1)C5-H29 0.012029084 - 0.481051593
273 BD*(1)C6-C7 0.019555381 - 0.563761196
274 BD*(1)C6-H28 0.013316936 - 0.470992538
275 BD*(1)C7-C8 0.033355484 - 0.551474372
276 BD*(2)C7-C8 0.440713158 - 0.033033710
277 BD*(1)C7-C11 0.025779488 - 0.504821794
278 BD*(1)C8-O9 0.015102398 - 0.408639303
279 BD*(1)O9-H10 0.073450413 - 0.424008333
280 BD*(1)C11-N12 0.011085326 - 0.604449291
281 BD*(2)C11-N12 0.208605169 - 0.019423738
282 BD*(1)C11-H27 0.034902960 - 0.430584542
283 BD*(1)N12-C13 0.028113087 - 0.455781221
284 BD*(1)C13-C14 0.029643641 - 0.568796688
285 BD*(2)C13-C14 0.389731824 - 0.037566241
286 BD*(1)C13-C18 0.023448778 - 0.571245027
287 BD*(1)C14-C15 0.013596248 - 0.591647508
288 BD*(1)C14-H26 0.012732679 - 0.469483695
289 BD*(1)C15-C16 0.022310624 - 0.585443546
290 BD*(2)C15-C16 0.346804053 - 0.045493578
291 BD*(1)C15-H25 0.013059921 - 0.471567472
292 BD*(1)C16-C17 0.022808691 - 0.580514664
293 BD*(1)C16-C21 0.015199449 - 0.424842494
294 BD*(1)C17-C18 0.012756620 - 0.597836775
295 BD*(2)C17-C18 0.312618597 - 0.043626639
296 BD*(1)C17-H20 0.012683936 - 0.473317435
297 BD*(1)C18-H19 0.012140822 - 0.479362432
298 BD*(1)C21-H22 0.006398258 - 0.448860531
299 BD*(1)C21-H23 0.009711707 - 0.444421388
300 BD*(1)C21-H24 0.004656227 - 0.450629671

Quote

THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE