WebMO Job Summary

388436: C3H9ON 2-methylaminoethanol conformer 2, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C3H9NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -249.781604781 Hartree
Dipole Moment 1.0797 Debye
Server class (390015)
CPU time 82 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 12.9465237 0.43184954640
b 2.5606754 0.08541493729
c 2.3270157 0.07762088865

Partial Charges

Atom Symbol Charge
1 N -0.294059  
2 C -0.064887  
3 C -0.155387  
4 O -0.455740  
5 H 0.266622  
6 C -0.226179  
7 H 0.111077  
8 H 0.106931  
9 H 0.093217  
10 H 0.213672  
11 H 0.101659  
12 H 0.111636  
13 H 0.098365  
14 H 0.093073  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.12959
2 - 2 - -14.29291
3 - 2 - -10.21849
4 - 2 - -10.19102
5 - 2 - -10.18229
6 - 2 - -1.02821
7 - 2 - -0.901
8 - 2 - -0.74612
9 - 2 - -0.65748
10 - 2 - -0.60379
11 - 2 - -0.52998
12 - 2 - -0.48364
13 - 2 - -0.47176
14 - 2 - -0.43929
15 - 2 - -0.41026
16 - 2 - -0.38847
17 - 2 - -0.38074
18 - 2 - -0.36563
19 - 2 - -0.33843
20 - 2 - -0.28618
21 - 2 - -0.22622
22 - 0 - -0.00227
23 - 0 - 0.01483
24 - 0 - 0.02168
25 - 0 - 0.03571
26 - 0 - 0.04416
27 - 0 - 0.05239
28 - 0 - 0.06156
29 - 0 - 0.0751
30 - 0 - 0.08478
31 - 0 - 0.09279
32 - 0 - 0.10908
33 - 0 - 0.13325
34 - 0 - 0.14277
35 - 0 - 0.15154
36 - 0 - 0.16521
37 - 0 - 0.17035
38 - 0 - 0.17106
39 - 0 - 0.18869
40 - 0 - 0.20076
41 - 0 - 0.20738
42 - 0 - 0.21032
43 - 0 - 0.22152
44 - 0 - 0.22963
45 - 0 - 0.23547
46 - 0 - 0.23944
47 - 0 - 0.24974
48 - 0 - 0.25939
49 - 0 - 0.26784
50 - 0 - 0.26928
51 - 0 - 0.28646
52 - 0 - 0.3044
53 - 0 - 0.32518
54 - 0 - 0.35117
55 - 0 - 0.41584
56 - 0 - 0.43026
57 - 0 - 0.44738
58 - 0 - 0.47488
59 - 0 - 0.48189
60 - 0 - 0.51013
61 - 0 - 0.52038
62 - 0 - 0.53067
63 - 0 - 0.55507
64 - 0 - 0.57193
65 - 0 - 0.59378
66 - 0 - 0.61391
67 - 0 - 0.63535
68 - 0 - 0.6462
69 - 0 - 0.65786
70 - 0 - 0.66734
71 - 0 - 0.673
72 - 0 - 0.70051
73 - 0 - 0.71885
74 - 0 - 0.73602
75 - 0 - 0.7492
76 - 0 - 0.77207
77 - 0 - 0.78934
78 - 0 - 0.84041
79 - 0 - 0.89188
80 - 0 - 0.91169
81 - 0 - 0.94153
82 - 0 - 0.97258
83 - 0 - 0.9978
84 - 0 - 1.01988
85 - 0 - 1.04254
86 - 0 - 1.05537
87 - 0 - 1.0714
88 - 0 - 1.09445
89 - 0 - 1.10839
90 - 0 - 1.13673
91 - 0 - 1.22388
92 - 0 - 1.23394
93 - 0 - 1.24474
94 - 0 - 1.29572
95 - 0 - 1.31959
96 - 0 - 1.33721
97 - 0 - 1.3427
98 - 0 - 1.35596
99 - 0 - 1.38866
100 - 0 - 1.43714
101 - 0 - 1.47402
102 - 0 - 1.49937
103 - 0 - 1.53909
104 - 0 - 1.57626
105 - 0 - 1.59073
106 - 0 - 1.67886
107 - 0 - 1.70531
108 - 0 - 1.76072
109 - 0 - 1.77901
110 - 0 - 1.80386
111 - 0 - 1.82779
112 - 0 - 1.8398
113 - 0 - 1.89638
114 - 0 - 1.94965
115 - 0 - 1.98455
116 - 0 - 2.0057
117 - 0 - 2.04309
118 - 0 - 2.07053
119 - 0 - 2.10915
120 - 0 - 2.16272
121 - 0 - 2.20299
122 - 0 - 2.23705
123 - 0 - 2.23847
124 - 0 - 2.26176
125 - 0 - 2.28119
126 - 0 - 2.3063
127 - 0 - 2.33616
128 - 0 - 2.35016
129 - 0 - 2.38328
130 - 0 - 2.43278
131 - 0 - 2.47485
132 - 0 - 2.49568
133 - 0 - 2.5303
134 - 0 - 2.62193
135 - 0 - 2.65762
136 - 0 - 2.67213
137 - 0 - 2.69519
138 - 0 - 2.72629
139 - 0 - 2.7466
140 - 0 - 2.77295
141 - 0 - 2.83801
142 - 0 - 2.86248
143 - 0 - 2.91845
144 - 0 - 2.96949
145 - 0 - 3.13034
146 - 0 - 3.19427
147 - 0 - 3.28739
148 - 0 - 3.2903
149 - 0 - 3.30634
150 - 0 - 3.34837
151 - 0 - 3.36609
152 - 0 - 3.40301
153 - 0 - 3.43122
154 - 0 - 3.47192
155 - 0 - 3.49429
156 - 0 - 3.50505
157 - 0 - 3.54391
158 - 0 - 3.59194
159 - 0 - 3.60697
160 - 0 - 3.62767
161 - 0 - 3.68443
162 - 0 - 3.81491
163 - 0 - 3.91943
164 - 0 - 4.16794
165 - 0 - 4.18952
166 - 0 - 4.209
167 - 0 - 4.24918
168 - 0 - 4.25868
169 - 0 - 4.48468
170 - 0 - 4.92524
171 - 0 - 5.00245
172 - 0 - 5.02784
173 - 0 - 5.12122
174 - 0 - 5.19209
175 - 0 - 5.23571
176 - 0 - 5.3424
177 - 0 - 5.37003
178 - 0 - 5.43277
179 - 0 - 5.79144
180 - 0 - 6.88522
181 - 0 - 6.97967
182 - 0 - 7.03132
183 - 0 - 7.16337
184 - 0 - 7.32247
185 - 0 - 23.90973
186 - 0 - 23.94222
187 - 0 - 24.07203
188 - 0 - 35.6062
189 - 0 - 49.94693
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 N -0.69065  
2 C -0.19359  
3 C -0.02959  
4 O -0.75929  
5 H 0.46379  
6 C -0.35597  
7 H 0.19136  
8 H 0.17975  
9 H 0.15638  
10 H 0.36195  
11 H 0.15852  
12 H 0.16434  
13 H 0.18763  
14 H 0.16536  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 N1 Cor(1S) 1.999469853 - -14.127985241
2 N1 Val(2S) 1.344638128 - -0.536244658
3 N1 Ryd(3S) 0.004581004 - 0.974774585
4 N1 Ryd(4S) 0.000220047 - 1.352650597
5 N1 Ryd(5S) 0.000000933 - 34.987282299
6 N1 Val(2p) 1.224871519 - -0.177969476
7 N1 Ryd(3p) 0.003361395 - 0.761287204
8 N1 Ryd(4p) 0.000536987 - 0.829552857
9 N1 Ryd(5p) 0.000048100 - 4.337165253
10 N1 Val(2p) 1.315553504 - -0.176029171
11 N1 Ryd(3p) 0.002105540 - 0.607803428
12 N1 Ryd(4p) 0.000368399 - 0.629890146
13 N1 Ryd(5p) 0.000057900 - 4.313159245
14 N1 Val(2p) 1.772907872 - -0.215772492
15 N1 Ryd(3p) 0.008405315 - 0.582191450
16 N1 Ryd(4p) 0.000682755 - 0.701990197
17 N1 Ryd(5p) 0.000026140 - 3.964776299
18 N1 Ryd(3d) 0.000665505 - 1.526531968
19 N1 Ryd(4d) 0.000198518 - 5.079821524
20 N1 Ryd(3d) 0.003065847 - 1.485766197
21 N1 Ryd(4d) 0.000125986 - 5.043377256
22 N1 Ryd(3d) 0.003599823 - 1.378070470
23 N1 Ryd(4d) 0.000064175 - 4.941013767
24 N1 Ryd(3d) 0.001240539 - 1.609088028
25 N1 Ryd(4d) 0.000166214 - 5.130402690
26 N1 Ryd(3d) 0.003601814 - 1.359387577
27 N1 Ryd(4d) 0.000088821 - 4.964145192
28 C2 Cor(1S) 1.999302753 - -10.056305589
29 C2 Val(2S) 1.009558929 - -0.227611146
30 C2 Ryd(4S) 0.004174268 - 0.883845189
31 C2 Ryd(3S) 0.000792272 - 0.825175824
32 C2 Ryd(5S) 0.000002397 - 23.187761855
33 C2 Val(2p) 0.983663706 - -0.080517722
34 C2 Ryd(4p) 0.002582783 - 0.743276739
35 C2 Ryd(3p) 0.000676083 - 0.537421727
36 C2 Ryd(5p) 0.000125226 - 2.904341188
37 C2 Val(2p) 1.052961745 - -0.080965517
38 C2 Ryd(4p) 0.002957423 - 0.604440010
39 C2 Ryd(3p) 0.000313036 - 0.396831389
40 C2 Ryd(5p) 0.000105646 - 3.070380486
41 C2 Val(2p) 1.126921773 - -0.082830444
42 C2 Ryd(4p) 0.002900233 - 0.642807086
43 C2 Ryd(3p) 0.000185227 - 0.398182834
44 C2 Ryd(5p) 0.000114659 - 3.003640581
45 C2 Ryd(3d) 0.001032820 - 1.897639757
46 C2 Ryd(4d) 0.000224991 - 2.982110119
47 C2 Ryd(3d) 0.000642286 - 1.860704677
48 C2 Ryd(4d) 0.000134535 - 2.799839720
49 C2 Ryd(3d) 0.000950789 - 1.851431498
50 C2 Ryd(4d) 0.000254740 - 2.855326820
51 C2 Ryd(3d) 0.001010880 - 1.993711270
52 C2 Ryd(4d) 0.000312207 - 3.035324784
53 C2 Ryd(3d) 0.001560884 - 1.975653431
54 C2 Ryd(4d) 0.000129386 - 3.046319401
55 C3 Cor(1S) 1.999222973 - -10.093576474
56 C3 Val(2S) 1.013022054 - -0.247788865
57 C3 Ryd(4S) 0.004551744 - 0.858897064
58 C3 Ryd(3S) 0.000658229 - 0.749772629
59 C3 Ryd(5S) 0.000005556 - 23.104839895
60 C3 Val(2p) 1.042397800 - -0.096447736
61 C3 Ryd(4p) 0.001562867 - 0.741529766
62 C3 Ryd(3p) 0.000733676 - 0.281512508
63 C3 Ryd(5p) 0.000129776 - 2.787682876
64 C3 Val(2p) 0.832952888 - -0.078608142
65 C3 Ryd(4p) 0.003709831 - 0.693915933
66 C3 Ryd(3p) 0.000370294 - 0.312705066
67 C3 Ryd(5p) 0.000213330 - 2.949439957
68 C3 Val(2p) 1.119897947 - -0.092054166
69 C3 Ryd(4p) 0.001805713 - 0.730405157
70 C3 Ryd(3p) 0.000163568 - 0.252370910
71 C3 Ryd(5p) 0.000157533 - 2.945476470
72 C3 Ryd(3d) 0.001605303 - 1.769191219
73 C3 Ryd(4d) 0.000203380 - 2.973602436
74 C3 Ryd(3d) 0.000885234 - 1.730867341
75 C3 Ryd(4d) 0.000184436 - 2.833046696
76 C3 Ryd(3d) 0.001210755 - 1.723510116
77 C3 Ryd(4d) 0.000106964 - 2.900634038
78 C3 Ryd(3d) 0.001885624 - 1.920763079
79 C3 Ryd(4d) 0.000166484 - 3.077951706
80 C3 Ryd(3d) 0.001660616 - 1.870625176
81 C3 Ryd(4d) 0.000124436 - 3.057595322
82 O4 Cor(1S) 1.999787884 - -18.928714777
83 O4 Val(2S) 1.688868250 - -0.905767810
84 O4 Ryd(3S) 0.002789714 - 0.874278458
85 O4 Ryd(4S) 0.000203717 - 1.562076356
86 O4 Ryd(5S) 0.000000147 - 49.425587814
87 O4 Val(2p) 1.621120041 - -0.288846119
88 O4 Ryd(3p) 0.003003873 - 0.671537511
89 O4 Ryd(4p) 0.000067960 - 1.007602447
90 O4 Ryd(5p) 0.000016162 - 5.239990178
91 O4 Val(2p) 1.586862100 - -0.299133767
92 O4 Ryd(3p) 0.001873138 - 0.551110671
93 O4 Ryd(4p) 0.000426881 - 0.843285764
94 O4 Ryd(5p) 0.000023562 - 5.003830982
95 O4 Val(2p) 1.847380825 - -0.304312532
96 O4 Ryd(3p) 0.001976250 - 0.544406071
97 O4 Ryd(4p) 0.000177396 - 0.929338224
98 O4 Ryd(5p) 0.000021735 - 4.997570659
99 O4 Ryd(3d) 0.000792048 - 2.293269996
100 O4 Ryd(4d) 0.000029655 - 6.979121909
101 O4 Ryd(3d) 0.000911420 - 2.223777390
102 O4 Ryd(4d) 0.000020738 - 6.860260974
103 O4 Ryd(3d) 0.000841583 - 2.251394659
104 O4 Ryd(4d) 0.000020274 - 6.942522430
105 O4 Ryd(3d) 0.000766651 - 2.385334942
106 O4 Ryd(4d) 0.000046647 - 7.034288801
107 O4 Ryd(3d) 0.001225169 - 2.127285077
108 O4 Ryd(4d) 0.000032733 - 6.804433459
109 H5 Val(1S) 0.531913881 - 0.115015991
110 H5 Ryd(2S) 0.000643611 - 0.783661155
111 H5 Ryd(3S) 0.000308147 - 1.889331244
112 H5 Ryd(2p) 0.000981168 - 2.441632022
113 H5 Ryd(2p) 0.001075838 - 1.852897164
114 H5 Ryd(2p) 0.001283403 - 1.866735519
115 C6 Cor(1S) 1.999388875 - -10.048521251
116 C6 Val(2S) 1.067278705 - -0.241575082
117 C6 Ryd(4S) 0.001959034 - 0.820888249
118 C6 Ryd(3S) 0.000430373 - 0.673830429
119 C6 Ryd(5S) 0.000001587 - 23.306483860
120 C6 Val(2p) 0.921438213 - -0.066547756
121 C6 Ryd(4p) 0.002325003 - 0.589699879
122 C6 Ryd(3p) 0.000357854 - 0.237794534
123 C6 Ryd(5p) 0.000079781 - 2.996127993
124 C6 Val(2p) 1.199753604 - -0.091211870
125 C6 Ryd(4p) 0.001747179 - 0.606592586
126 C6 Ryd(3p) 0.000133323 - 0.248002276
127 C6 Ryd(5p) 0.000024864 - 3.073065396
128 C6 Val(2p) 1.155181340 - -0.081423947
129 C6 Ryd(4p) 0.001878915 - 0.578571161
130 C6 Ryd(3p) 0.000082610 - 0.245883462
131 C6 Ryd(5p) 0.000071926 - 3.039185239
132 C6 Ryd(4d) 0.000794097 - 2.834490136
133 C6 Ryd(3d) 0.000053162 - 2.301643325
134 C6 Ryd(4d) 0.000743298 - 2.740346299
135 C6 Ryd(3d) 0.000046146 - 2.324299258
136 C6 Ryd(4d) 0.000278398 - 2.719654898
137 C6 Ryd(3d) 0.000078824 - 2.422478574
138 C6 Ryd(4d) 0.000695811 - 2.803916026
139 C6 Ryd(3d) 0.000100199 - 2.435801046
140 C6 Ryd(4d) 0.001012287 - 2.849115067
141 C6 Ryd(3d) 0.000031998 - 2.322842963
142 H7 Val(1S) 0.807470759 - 0.033051497
143 H7 Ryd(2S) 0.000386008 - 0.554245858
144 H7 Ryd(3S) 0.000106792 - 2.202678468
145 H7 Ryd(2p) 0.000205747 - 2.171037169
146 H7 Ryd(2p) 0.000300041 - 2.354333469
147 H7 Ryd(2p) 0.000173182 - 1.994000500
148 H8 Val(1S) 0.818537892 - 0.028474117
149 H8 Ryd(2S) 0.000904287 - 0.588317507
150 H8 Ryd(3S) 0.000126854 - 2.194197631
151 H8 Ryd(2p) 0.000163576 - 2.083857869
152 H8 Ryd(2p) 0.000385828 - 2.547850898
153 H8 Ryd(2p) 0.000134623 - 1.919235352
154 H9 Val(1S) 0.840416539 - 0.019374698
155 H9 Ryd(2S) 0.002333657 - 0.570076168
156 H9 Ryd(3S) 0.000092465 - 2.231823884
157 H9 Ryd(2p) 0.000122633 - 1.888815009
158 H9 Ryd(2p) 0.000102881 - 1.856019370
159 H9 Ryd(2p) 0.000552660 - 2.765291649
160 H10 Val(1S) 0.635663308 - 0.105114697
161 H10 Ryd(2S) 0.001100888 - 0.968946312
162 H10 Ryd(3S) 0.000216312 - 2.135218296
163 H10 Ryd(2p) 0.000277624 - 2.266237641
164 H10 Ryd(2p) 0.000290855 - 2.787369219
165 H10 Ryd(2p) 0.000501817 - 2.045836446
166 H11 Val(1S) 0.839483432 - 0.005272178
167 H11 Ryd(2S) 0.001312958 - 0.626000796
168 H11 Ryd(3S) 0.000106344 - 2.201270529
169 H11 Ryd(2p) 0.000219540 - 2.373598643
170 H11 Ryd(2p) 0.000215564 - 2.516638391
171 H11 Ryd(2p) 0.000138010 - 2.121247250
172 H12 Val(1S) 0.832501352 - 0.010223123
173 H12 Ryd(2S) 0.002472440 - 0.770565402
174 H12 Ryd(3S) 0.000124512 - 2.054245407
175 H12 Ryd(2p) 0.000145127 - 2.102256473
176 H12 Ryd(2p) 0.000039851 - 2.072156268
177 H12 Ryd(2p) 0.000379851 - 2.854844977
178 H13 Val(1S) 0.810628233 - 0.024265502
179 H13 Ryd(2S) 0.000991635 - 0.688514201
180 H13 Ryd(3S) 0.000170267 - 2.184296776
181 H13 Ryd(2p) 0.000155608 - 2.251246177
182 H13 Ryd(2p) 0.000306749 - 2.834469784
183 H13 Ryd(2p) 0.000112682 - 2.143440366
184 H14 Val(1S) 0.831015525 - 0.021507149
185 H14 Ryd(2S) 0.002819815 - 0.739191275
186 H14 Ryd(3S) 0.000153151 - 2.153319805
187 H14 Ryd(2p) 0.000127261 - 2.195297687
188 H14 Ryd(2p) 0.000105776 - 2.150417395
189 H14 Ryd(2p) 0.000413760 - 2.867255017

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)N1(C2) 1s(30.44%)p2.28(69.36%)d0.01(0.20%) 1.198641254 - -0.272463811
2 BD(1)C2(N1) 2s(25.15%)p2.97(74.71%)d0.01(0.13%) 0.807414604 - -0.064691345
3 BD(1)N1(C6) 1s(30.45%)p2.28(69.33%)d0.01(0.23%) 1.205215088 - -0.275730145
4 BD(1)C6(N1) 6s(26.22%)p2.81(73.70%)d0.00(0.08%) 0.791551075 - -0.058274316
5 BD(1)N1(H10) 1s(21.97%)p3.54(77.77%)d0.01(0.26%) 1.360420475 - -0.262941734
6 BD(1)H10(N1) 10s(99.96%)p0.00(0.04%) 0.635889212 - 0.110165837
7 BD(1)C2(C3) 2s(28.25%)p2.54(71.66%)d0.00(0.09%) 1.002855303 - -0.115151021
8 BD(1)C3(C2) 3s(30.33%)p2.29(69.56%)d0.00(0.10%) 0.998802096 - -0.114745631
9 BD(1)C2(H13) 2s(22.92%)p3.36(76.99%)d0.00(0.10%) 1.182101309 - -0.131170207
10 BD(1)H13(C2) 13s(99.97%)p0.00(0.03%) 0.810921728 - 0.026389908
11 BD(1)C2(H14) 2s(23.91%)p3.18(75.99%)d0.00(0.10%) 1.189057401 - -0.138096688
12 BD(1)H14(C2) 14s(99.96%)p0.00(0.04%) 0.831303569 - 0.026232294
13 BD(1)C3(O4) 3s(21.54%)p3.63(78.24%)d0.01(0.22%) 0.667445600 - -0.088010361
14 BD(1)O4(C3) 4s(29.48%)p2.39(70.45%)d0.00(0.06%) 1.345453688 - -0.447718417
15 BD(1)C3(H11) 3s(24.17%)p3.13(75.73%)d0.00(0.10%) 1.172205283 - -0.142741529
16 BD(1)H11(C3) 11s(99.96%)p0.00(0.04%) 0.839789415 - 0.008037716
17 BD(1)C3(H12) 3s(24.32%)p3.11(75.58%)d0.00(0.10%) 1.179916366 - -0.145025560
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.832796777 - 0.013602959
19 BD(1)O4(H5) 4s(20.81%)p3.80(79.11%)d0.00(0.08%) 1.461819339 - -0.414530292
20 BD(1)H5(O4) 5s(99.86%)p0.00(0.14%) 0.532644682 - 0.122926415
21 BD(1)C6(H7) 6s(24.34%)p3.11(75.61%)d0.00(0.05%) 1.189603722 - -0.131777828
22 BD(1)H7(C6) 7s(99.95%)p0.00(0.05%) 0.807866486 - 0.034495224
23 BD(1)C6(H8) 6s(24.42%)p3.09(75.53%)d0.00(0.06%) 1.186263390 - -0.133392096
24 BD(1)H8(C6) 8s(99.95%)p0.00(0.05%) 0.818942265 - 0.030741001
25 BD(1)C6(H9) 6s(25.17%)p2.97(74.77%)d0.00(0.06%) 1.183230708 - -0.138325204
26 BD(1)H9(C6) 9s(99.95%)p0.00(0.05%) 0.840840775 - 0.023487019
27 CR(1)N1 s(100.00%)p0.00(0.00%) 1.999468296 - -14.127921551
28 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999300022 - -10.056220659
29 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999221567 - -10.093428947
30 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999787328 - -18.928907208
31 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999384814 - -10.048422468
32 LP(1)N1 s(17.17%)p4.82(82.67%)d0.01(0.16%) 1.916933834 - -0.284300896
33 LP(1)O4 s(49.53%)p1.02(50.43%)d0.00(0.04%) 1.984152343 - -0.621105563
34 LP(2)O4 s(0.22%)p99.99(99.71%)d0.33(0.07%) 1.962142920 - -0.308452118
35 RY*(1)N1 s(22.37%)p3.37(75.39%)d0.10(2.25%) 0.005459928 - 0.646092109
36 RY*(2)N1 s(13.33%)p6.06(80.72%)d0.45(5.95%) 0.002137089 - 1.104694718
37 RY*(3)N1 s(3.20%)p21.60(69.22%)d8.61(27.58%) 0.000974910 - 1.444544211
38 RY*(4)N1 s(48.01%)p0.60(28.88%)d0.48(23.11%) 0.000480971 - 1.192994123
39 RY*(5)N1 s(10.47%)p4.13(43.25%)d4.42(46.28%) 0.000229200 - 1.419875410
40 RY*(6)N1 s(10.45%)p1.66(17.29%)d6.92(72.26%) 0.000237037 - 2.286691862
41 RY*(7)N1 s(9.67%)p3.46(33.45%)d5.88(56.88%) 0.000155926 - 1.875400660
42 RY*(8)N1 s(14.51%)p1.39(20.19%)d4.50(65.31%) 0.000122086 - 3.063020632
43 RY*(9)N1 s(0.90%)p57.74(52.18%)d51.92(46.92%) 0.000056167 - 1.515155526
44 RY*(10)N1 s(28.34%)p0.95(27.03%)d1.57(44.63%) 0.000048466 - 2.014114039
45 RY*(11)N1 s(3.61%)p5.19(18.72%)d21.52(77.67%) 0.000020552 - 3.088992630
46 RY*(12)N1 s(8.74%)p5.38(47.05%)d5.06(44.20%) 0.000024996 - 2.892145312
47 RY*(13)N1 s(0.01%)p99.99(76.81%)d99.99(23.18%) 0.000004455 - 3.386244180
48 RY*(14)N1 s(5.04%)p1.11(5.61%)d17.75(89.35%) 0.000000439 - 3.459338632
49 RY*(15)N1 s(5.09%)p15.19(77.31%)d3.46(17.60%) 0.000003033 - 2.817312997
50 RY*(16)N1 s(99.73%)p0.00(0.22%)d0.00(0.04%) 0.000000002 - 34.954371114
51 RY*(17)N1 s(3.84%)p4.86(18.65%)d20.19(77.51%) 0.000006039 - 2.247474376
52 RY*(18)N1 s(0.69%)p10.88(7.47%)d99.99(91.84%) 0.000001618 - 4.358275934
53 RY*(19)N1 s(3.19%)p25.29(80.63%)d5.08(16.18%) 0.000001734 - 1.234382323
54 RY*(20)N1 s(7.81%)p3.24(25.29%)d8.56(66.90%) 0.000007681 - 2.991386049
55 RY*(21)N1 s(0.19%)p99.99(92.87%)d36.69(6.94%) 0.000000702 - 3.717153888
56 RY*(22)N1 s(0.78%)p3.37(2.64%)d99.99(96.58%) 0.000000657 - 4.839824605
57 RY*(1)C2 s(0.01%)p99.99(95.97%)d99.99(4.02%) 0.004172665 - 0.807099808
58 RY*(2)C2 s(49.28%)p0.68(33.38%)d0.35(17.34%) 0.003405459 - 1.057275778
59 RY*(3)C2 s(8.10%)p10.21(82.71%)d1.13(9.19%) 0.001797194 - 0.807462356
60 RY*(4)C2 s(35.73%)p1.06(37.72%)d0.74(26.54%) 0.001368379 - 1.258371741
61 RY*(5)C2 s(15.16%)p3.98(60.28%)d1.62(24.56%) 0.000615452 - 1.154819709
62 RY*(6)C2 s(31.18%)p0.29(9.13%)d1.91(59.69%) 0.000441756 - 1.720860816
63 RY*(7)C2 s(19.82%)p2.77(54.82%)d1.28(25.37%) 0.000364756 - 1.848230467
64 RY*(8)C2 s(5.52%)p5.99(33.06%)d11.12(61.42%) 0.000196829 - 1.136036641
65 RY*(9)C2 s(6.50%)p5.53(35.97%)d8.85(57.53%) 0.000147519 - 1.639549404
66 RY*(10)C2 s(0.74%)p45.49(33.44%)d89.56(65.83%) 0.000142509 - 1.813730858
67 RY*(11)C2 s(0.33%)p85.96(28.72%)d99.99(70.95%) 0.000110811 - 1.444799375
68 RY*(12)C2 s(1.64%)p23.97(39.22%)d36.15(59.14%) 0.000066065 - 2.130152155
69 RY*(13)C2 s(0.97%)p27.75(26.83%)d74.68(72.20%) 0.000018407 - 2.536858017
70 RY*(14)C2 s(3.96%)p15.15(59.97%)d9.11(36.07%) 0.000009799 - 1.368827595
71 RY*(15)C2 s(98.76%)p0.01(0.79%)d0.00(0.46%) 0.000000059 - 22.912756327
72 RY*(16)C2 s(0.38%)p99.99(59.06%)d99.99(40.56%) 0.000000524 - 1.461264858
73 RY*(17)C2 s(3.17%)p3.57(11.31%)d26.96(85.52%) 0.000001640 - 2.240182936
74 RY*(18)C2 s(8.10%)p2.67(21.61%)d8.68(70.29%) 0.000000377 - 2.946046598
75 RY*(19)C2 s(2.58%)p33.43(86.33%)d4.29(11.08%) 0.000000596 - 2.743465776
76 RY*(20)C2 s(5.57%)p0.85(4.74%)d16.10(89.69%) 0.000000550 - 3.175226733
77 RY*(21)C2 s(0.49%)p99.99(77.64%)d44.69(21.87%) 0.000000687 - 2.387123227
78 RY*(22)C2 s(1.80%)p4.42(7.94%)d50.28(90.26%) 0.000001003 - 2.883124715
79 RY*(1)C3 s(23.76%)p2.53(60.13%)d0.68(16.11%) 0.003780127 - 0.983788865
80 RY*(2)C3 s(6.39%)p13.09(83.66%)d1.56(9.95%) 0.002112402 - 0.913799162
81 RY*(3)C3 s(4.64%)p10.63(49.29%)d9.93(46.07%) 0.002020613 - 0.840415559
82 RY*(4)C3 s(1.26%)p7.27(9.18%)d70.91(89.56%) 0.001437821 - 1.594481169
83 RY*(5)C3 s(27.58%)p1.51(41.72%)d1.11(30.70%) 0.001023908 - 1.124219640
84 RY*(6)C3 s(38.26%)p0.90(34.33%)d0.72(27.41%) 0.000840405 - 1.092026090
85 RY*(7)C3 s(22.03%)p2.57(56.54%)d0.97(21.43%) 0.000411992 - 2.023471559
86 RY*(8)C3 s(3.43%)p18.96(65.07%)d9.18(31.50%) 0.000253961 - 1.361359465
87 RY*(9)C3 s(1.86%)p37.39(69.57%)d15.35(28.57%) 0.000045381 - 1.216099292
88 RY*(10)C3 s(20.61%)p1.41(29.13%)d2.44(50.26%) 0.000033503 - 1.644143663
89 RY*(11)C3 s(1.36%)p66.09(90.07%)d6.29(8.57%) 0.000001480 - 0.576140579
90 RY*(12)C3 s(7.54%)p10.93(82.36%)d1.34(10.11%) 0.000005230 - 2.664756021
91 RY*(13)C3 s(98.57%)p0.01(0.80%)d0.01(0.63%) 0.000000188 - 22.791998537
92 RY*(14)C3 s(3.17%)p3.50(11.10%)d27.00(85.72%) 0.000005611 - 2.610980723
93 RY*(15)C3 s(8.06%)p8.33(67.14%)d3.08(24.80%) 0.000004508 - 0.919423408
94 RY*(16)C3 s(1.61%)p4.34(6.98%)d56.87(91.41%) 0.000000905 - 3.152588561
95 RY*(17)C3 s(1.70%)p35.92(61.07%)d21.90(37.23%) 0.000006226 - 2.140266321
96 RY*(18)C3 s(0.52%)p4.69(2.45%)d99.99(97.02%) 0.000001715 - 3.033371325
97 RY*(19)C3 s(17.32%)p3.24(56.09%)d1.54(26.59%) 0.000003985 - 2.098131360
98 RY*(20)C3 s(0.61%)p4.52(2.76%)d99.99(96.63%) 0.000000619 - 3.083857953
99 RY*(21)C3 s(4.38%)p2.50(10.97%)d19.31(84.64%) 0.000006392 - 1.769768964
100 RY*(22)C3 s(4.96%)p2.11(10.49%)d17.04(84.55%) 0.000001130 - 2.606723788
101 RY*(1)O4 s(38.10%)p1.51(57.42%)d0.12(4.47%) 0.003073652 - 0.879878561
102 RY*(2)O4 s(0.56%)p99.99(91.42%)d14.21(8.01%) 0.001696791 - 0.746451657
103 RY*(3)O4 s(59.80%)p0.48(28.86%)d0.19(11.34%) 0.000569951 - 0.775230483
104 RY*(4)O4 s(7.97%)p10.52(83.84%)d1.03(8.19%) 0.000362312 - 0.713158190
105 RY*(5)O4 s(5.34%)p9.47(50.60%)d8.25(44.06%) 0.000118576 - 1.858237956
106 RY*(6)O4 s(14.05%)p3.37(47.35%)d2.75(38.60%) 0.000040354 - 1.650435726
107 RY*(7)O4 s(3.40%)p12.75(43.36%)d15.66(53.24%) 0.000024049 - 1.855292619
108 RY*(8)O4 s(3.62%)p18.00(65.21%)d8.61(31.17%) 0.000022228 - 1.748733981
109 RY*(9)O4 s(0.58%)p99.99(87.62%)d20.34(11.80%) 0.000000730 - 4.710329777
110 RY*(10)O4 s(0.92%)p87.54(80.33%)d20.44(18.75%) 0.000004625 - 1.218261997
111 RY*(11)O4 s(0.11%)p99.99(97.99%)d17.70(1.91%) 0.000001236 - 5.220523434
112 RY*(12)O4 s(0.13%)p99.99(95.27%)d36.82(4.60%) 0.000001059 - 4.864859671
113 RY*(13)O4 s(99.90%)p0.00(0.02%)d0.00(0.08%) 0.000000010 - 49.463397417
114 RY*(14)O4 s(0.03%)p99.99(5.57%)d99.99(94.40%) 0.000000262 - 6.517186806
115 RY*(15)O4 s(0.17%)p30.38(5.13%)d99.99(94.70%) 0.000001314 - 2.244839742
116 RY*(16)O4 s(0.10%)p11.45(1.10%)d99.99(98.80%) 0.000000076 - 6.845580656
117 RY*(17)O4 s(0.90%)p27.31(24.52%)d83.08(74.59%) 0.000002692 - 2.027776572
118 RY*(18)O4 s(0.39%)p4.64(1.81%)d99.99(97.80%) 0.000000235 - 6.872915546
119 RY*(19)O4 s(61.95%)p0.36(22.13%)d0.26(15.91%) 0.000005346 - 1.581946523
120 RY*(20)O4 s(0.15%)p14.51(2.11%)d99.99(97.74%) 0.000000684 - 6.930188618
121 RY*(21)O4 s(1.68%)p4.81(8.08%)d53.69(90.24%) 0.000004284 - 2.017648552
122 RY*(22)O4 s(0.12%)p4.57(0.55%)d99.99(99.33%) 0.000000470 - 6.803368880
123 RY*(1)H5 s(0.05%)p99.99(99.95%) 0.001671426 - 1.660674427
124 RY*(2)H5 s(28.37%)p2.52(71.63%) 0.001097524 - 1.720902491
125 RY*(3)H5 s(80.47%)p0.24(19.53%) 0.000547257 - 0.808399739
126 RY*(4)H5 s(87.23%)p0.15(12.77%) 0.000229675 - 2.106161539
127 RY*(5)H5 s(4.02%)p23.89(95.98%) 0.000015484 - 2.530208484
128 RY*(1)C6 s(10.67%)p6.64(70.83%)d1.73(18.50%) 0.002886702 - 0.931515481
129 RY*(2)C6 s(3.45%)p16.39(56.57%)d11.58(39.98%) 0.001240116 - 1.263847295
130 RY*(3)C6 s(24.45%)p2.31(56.57%)d0.78(18.98%) 0.001148654 - 1.248673987
131 RY*(4)C6 s(33.26%)p1.31(43.58%)d0.70(23.16%) 0.000359870 - 0.959490631
132 RY*(5)C6 s(0.19%)p99.99(78.86%)d99.99(20.95%) 0.000183409 - 1.044557452
133 RY*(6)C6 s(8.25%)p4.46(36.77%)d6.66(54.97%) 0.000068870 - 1.827031511
134 RY*(7)C6 s(99.66%)p0.00(0.24%)d0.00(0.11%) 0.000000097 - 23.211411293
135 RY*(8)C6 s(4.23%)p21.99(93.12%)d0.63(2.65%) 0.000007618 - 0.344006564
136 RY*(9)C6 s(0.36%)p99.99(99.52%)d0.31(0.11%) 0.000001993 - 3.096875542
137 RY*(10)C6 s(55.18%)p0.77(42.31%)d0.05(2.51%) 0.000003018 - 0.660446413
138 RY*(11)C6 s(50.83%)p0.83(42.09%)d0.14(7.08%) 0.000007074 - 0.508743950
139 RY*(12)C6 s(1.55%)p59.70(92.74%)d3.67(5.70%) 0.000001313 - 2.711028286
140 RY*(13)C6 s(1.06%)p19.75(20.97%)d73.45(77.97%) 0.000002421 - 2.415569698
141 RY*(14)C6 s(2.01%)p1.07(2.16%)d47.68(95.83%) 0.000002911 - 2.451617665
142 RY*(15)C6 s(1.41%)p68.06(95.95%)d1.87(2.64%) 0.000002129 - 2.523517948
143 RY*(16)C6 s(0.21%)p99.99(30.04%)d99.99(69.75%) 0.000003239 - 1.771822806
144 RY*(17)C6 s(0.32%)p4.49(1.46%)d99.99(98.22%) 0.000001486 - 2.681012075
145 RY*(18)C6 s(0.03%)p79.43(2.37%)d99.99(97.60%) 0.000001016 - 2.466856795
146 RY*(19)C6 s(0.52%)p13.00(6.70%)d99.99(92.79%) 0.000002642 - 2.625863533
147 RY*(20)C6 s(1.08%)p2.53(2.72%)d89.46(96.21%) 0.000005331 - 2.488779155
148 RY*(21)C6 s(0.94%)p21.13(19.94%)d83.84(79.12%) 0.000001714 - 2.393783341
149 RY*(22)C6 s(0.19%)p25.80(4.87%)d99.99(94.94%) 0.000002076 - 2.525173241
150 RY*(1)H7 s(96.27%)p0.04(3.73%) 0.000397706 - 0.623088586
151 RY*(2)H7 s(14.04%)p6.12(85.96%) 0.000167718 - 1.903523319
152 RY*(3)H7 s(74.37%)p0.34(25.63%) 0.000100711 - 2.055019900
153 RY*(4)H7 s(12.89%)p6.76(87.11%) 0.000085156 - 1.957294082
154 RY*(5)H7 s(2.48%)p39.33(97.52%) 0.000024751 - 2.735925849
155 RY*(1)H8 s(98.32%)p0.02(1.68%) 0.000922334 - 0.601063811
156 RY*(2)H8 s(45.52%)p1.20(54.48%) 0.000167876 - 2.044620449
157 RY*(3)H8 s(40.53%)p1.47(59.47%) 0.000108547 - 1.905916549
158 RY*(4)H8 s(7.12%)p13.05(92.88%) 0.000082076 - 2.055535576
159 RY*(5)H8 s(8.56%)p10.68(91.44%) 0.000029964 - 2.724055988
160 RY*(1)H9 s(97.55%)p0.03(2.45%) 0.002428881 - 0.594404342
161 RY*(2)H9 s(38.37%)p1.61(61.63%) 0.000128781 - 2.013796023
162 RY*(3)H9 s(21.63%)p3.62(78.37%) 0.000106150 - 1.855484945
163 RY*(4)H9 s(14.79%)p5.76(85.21%) 0.000076913 - 2.157919866
164 RY*(5)H9 s(27.70%)p2.61(72.30%) 0.000039334 - 2.686308583
165 RY*(1)H10 s(89.92%)p0.11(10.08%) 0.001197037 - 1.183370776
166 RY*(2)H10 s(20.18%)p3.96(79.82%) 0.000529861 - 1.872087488
167 RY*(3)H10 s(10.85%)p8.22(89.15%) 0.000245316 - 2.175605145
168 RY*(4)H10 s(73.87%)p0.35(26.13%) 0.000161798 - 2.335052139
169 RY*(5)H10 s(5.22%)p18.15(94.78%) 0.000027578 - 2.632441226
170 RY*(1)H11 s(98.78%)p0.01(1.22%) 0.001338102 - 0.641200250
171 RY*(2)H11 s(40.03%)p1.50(59.97%) 0.000152797 - 2.040038462
172 RY*(3)H11 s(39.76%)p1.52(60.24%) 0.000091292 - 2.220604494
173 RY*(4)H11 s(7.98%)p11.53(92.02%) 0.000066289 - 2.746002336
174 RY*(5)H11 s(13.48%)p6.42(86.52%) 0.000037953 - 2.188144528
175 RY*(1)H12 s(99.93%)p0.00(0.07%) 0.002493710 - 0.769210975
176 RY*(2)H12 s(5.90%)p15.94(94.10%) 0.000157675 - 2.120635277
177 RY*(3)H12 s(90.64%)p0.10(9.36%) 0.000126097 - 2.056336287
178 RY*(4)H12 s(0.59%)p99.99(99.41%) 0.000064101 - 2.775748537
179 RY*(5)H12 s(2.99%)p32.48(97.01%) 0.000024773 - 2.128757614
180 RY*(1)H13 s(99.79%)p0.00(0.21%) 0.000996979 - 0.702065368
181 RY*(2)H13 s(57.26%)p0.75(42.74%) 0.000249700 - 2.131032482
182 RY*(3)H13 s(6.57%)p14.23(93.43%) 0.000085380 - 2.235515729
183 RY*(4)H13 s(25.71%)p2.89(74.29%) 0.000066751 - 2.120181326
184 RY*(5)H13 s(10.71%)p8.34(89.29%) 0.000044636 - 2.911047993
185 RY*(1)H14 s(99.42%)p0.01(0.58%) 0.002889581 - 0.729904887
186 RY*(2)H14 s(67.80%)p0.47(32.20%) 0.000185168 - 2.089950202
187 RY*(3)H14 s(10.38%)p8.64(89.62%) 0.000118284 - 2.220745205
188 RY*(4)H14 s(21.82%)p3.58(78.18%) 0.000072420 - 2.195696147
189 RY*(5)H14 s(0.61%)p99.99(99.39%) 0.000066267 - 2.864459594

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)N1-C2 1006, 1007 1.989188368 - -0.706192385
2 BD(1)N1-C6 1008, 1009 1.991264531 - -0.706249790
3 BD(1)N1-H10 1010, 1011 1.979824205 - -0.585933897
4 BD(1)C2-C3 1012, 1013 1.984660501 - -0.621991854
5 BD(1)C2-H13 1014, 1015 1.975549698 - -0.496706642
6 BD(1)C2-H14 1016, 1017 1.983823859 - -0.494213049
7 BD(1)C3-O4 1018, 1019 1.995482100 - -0.812637744
8 BD(1)C3-H11 1020, 1021 1.986195338 - -0.509495014
9 BD(1)C3-H12 1022, 1023 1.986478315 - -0.508980696
10 BD(1)O4-H5 1024, 1025 1.989583514 - -0.721248985
11 BD(1)C6-H7 1026, 1027 1.990455685 - -0.501341963
12 BD(1)C6-H8 1028, 1029 1.991132357 - -0.500037759
13 BD(1)C6-H9 1030, 1031 1.995750398 - -0.500619505
14 CR(1)N1 1032 1.999468296 - -14.127921551
15 CR(1)C2 1033 1.999300022 - -10.056220659
16 CR(1)C3 1034 1.999221567 - -10.093428947
17 CR(1)O4 1035 1.999787328 - -18.928907208
18 CR(1)C6 1036 1.999384814 - -10.048422468
19 LP(1)N1 1037 1.916933833 - -0.284300896
20 LP(1)O4 1038 1.984152343 - -0.621105563
21 LP(2)O4 1039 1.962142920 - -0.308452118
22 RY*(1)N1 1040 0.005459928 - 0.646092109
23 RY*(2)N1 1041 0.002137089 - 1.104694718
24 RY*(3)N1 1042 0.000974910 - 1.444544211
25 RY*(4)N1 1043 0.000480971 - 1.192994123
26 RY*(5)N1 1044 0.000229200 - 1.419875410
27 RY*(6)N1 1045 0.000237037 - 2.286691862
28 RY*(7)N1 1046 0.000155926 - 1.875400660
29 RY*(8)N1 1047 0.000122086 - 3.063020632
30 RY*(9)N1 1048 0.000056167 - 1.515155526
31 RY*(10)N1 1049 0.000048466 - 2.014114039
32 RY*(11)N1 1050 0.000020552 - 3.088992630
33 RY*(12)N1 1051 0.000024996 - 2.892145312
34 RY*(13)N1 1052 0.000004455 - 3.386244180
35 RY*(14)N1 1053 0.000000439 - 3.459338632
36 RY*(15)N1 1054 0.000003033 - 2.817312997
37 RY*(16)N1 1055 0.000000002 - 34.954371114
38 RY*(17)N1 1056 0.000006039 - 2.247474376
39 RY*(18)N1 1057 0.000001618 - 4.358275934
40 RY*(19)N1 1058 0.000001734 - 1.234382323
41 RY*(20)N1 1059 0.000007681 - 2.991386049
42 RY*(21)N1 1060 0.000000702 - 3.717153888
43 RY*(22)N1 1061 0.000000657 - 4.839824605
44 RY*(1)C2 1062 0.004172665 - 0.807099808
45 RY*(2)C2 1063 0.003405459 - 1.057275778
46 RY*(3)C2 1064 0.001797194 - 0.807462356
47 RY*(4)C2 1065 0.001368379 - 1.258371741
48 RY*(5)C2 1066 0.000615452 - 1.154819709
49 RY*(6)C2 1067 0.000441756 - 1.720860816
50 RY*(7)C2 1068 0.000364756 - 1.848230467
51 RY*(8)C2 1069 0.000196829 - 1.136036641
52 RY*(9)C2 1070 0.000147519 - 1.639549404
53 RY*(10)C2 1071 0.000142509 - 1.813730858
54 RY*(11)C2 1072 0.000110811 - 1.444799375
55 RY*(12)C2 1073 0.000066065 - 2.130152155
56 RY*(13)C2 1074 0.000018407 - 2.536858017
57 RY*(14)C2 1075 0.000009799 - 1.368827595
58 RY*(15)C2 1076 0.000000059 - 22.912756327
59 RY*(16)C2 1077 0.000000524 - 1.461264858
60 RY*(17)C2 1078 0.000001640 - 2.240182936
61 RY*(18)C2 1079 0.000000377 - 2.946046598
62 RY*(19)C2 1080 0.000000596 - 2.743465776
63 RY*(20)C2 1081 0.000000550 - 3.175226733
64 RY*(21)C2 1082 0.000000687 - 2.387123227
65 RY*(22)C2 1083 0.000001003 - 2.883124715
66 RY*(1)C3 1084 0.003780127 - 0.983788865
67 RY*(2)C3 1085 0.002112402 - 0.913799162
68 RY*(3)C3 1086 0.002020613 - 0.840415559
69 RY*(4)C3 1087 0.001437821 - 1.594481169
70 RY*(5)C3 1088 0.001023908 - 1.124219640
71 RY*(6)C3 1089 0.000840405 - 1.092026090
72 RY*(7)C3 1090 0.000411992 - 2.023471559
73 RY*(8)C3 1091 0.000253961 - 1.361359465
74 RY*(9)C3 1092 0.000045381 - 1.216099292
75 RY*(10)C3 1093 0.000033503 - 1.644143663
76 RY*(11)C3 1094 0.000001480 - 0.576140579
77 RY*(12)C3 1095 0.000005230 - 2.664756021
78 RY*(13)C3 1096 0.000000188 - 22.791998537
79 RY*(14)C3 1097 0.000005611 - 2.610980723
80 RY*(15)C3 1098 0.000004508 - 0.919423408
81 RY*(16)C3 1099 0.000000905 - 3.152588561
82 RY*(17)C3 1100 0.000006226 - 2.140266321
83 RY*(18)C3 1101 0.000001715 - 3.033371325
84 RY*(19)C3 1102 0.000003985 - 2.098131360
85 RY*(20)C3 1103 0.000000619 - 3.083857953
86 RY*(21)C3 1104 0.000006392 - 1.769768964
87 RY*(22)C3 1105 0.000001130 - 2.606723788
88 RY*(1)O4 1106 0.003073652 - 0.879878561
89 RY*(2)O4 1107 0.001696791 - 0.746451657
90 RY*(3)O4 1108 0.000569951 - 0.775230483
91 RY*(4)O4 1109 0.000362312 - 0.713158190
92 RY*(5)O4 1110 0.000118576 - 1.858237956
93 RY*(6)O4 1111 0.000040354 - 1.650435726
94 RY*(7)O4 1112 0.000024049 - 1.855292619
95 RY*(8)O4 1113 0.000022228 - 1.748733981
96 RY*(9)O4 1114 0.000000730 - 4.710329777
97 RY*(10)O4 1115 0.000004625 - 1.218261997
98 RY*(11)O4 1116 0.000001236 - 5.220523434
99 RY*(12)O4 1117 0.000001059 - 4.864859671
100 RY*(13)O4 1118 0.000000010 - 49.463397417
101 RY*(14)O4 1119 0.000000262 - 6.517186806
102 RY*(15)O4 1120 0.000001314 - 2.244839742
103 RY*(16)O4 1121 0.000000076 - 6.845580656
104 RY*(17)O4 1122 0.000002692 - 2.027776572
105 RY*(18)O4 1123 0.000000235 - 6.872915546
106 RY*(19)O4 1124 0.000005346 - 1.581946523
107 RY*(20)O4 1125 0.000000684 - 6.930188618
108 RY*(21)O4 1126 0.000004284 - 2.017648552
109 RY*(22)O4 1127 0.000000470 - 6.803368880
110 RY*(1)H5 1128 0.001671426 - 1.660674427
111 RY*(2)H5 1129 0.001097524 - 1.720902491
112 RY*(3)H5 1130 0.000547257 - 0.808399739
113 RY*(4)H5 1131 0.000229675 - 2.106161539
114 RY*(5)H5 1132 0.000015484 - 2.530208484
115 RY*(1)C6 1133 0.002886702 - 0.931515481
116 RY*(2)C6 1134 0.001240116 - 1.263847295
117 RY*(3)C6 1135 0.001148654 - 1.248673987
118 RY*(4)C6 1136 0.000359870 - 0.959490631
119 RY*(5)C6 1137 0.000183409 - 1.044557452
120 RY*(6)C6 1138 0.000068870 - 1.827031511
121 RY*(7)C6 1139 0.000000097 - 23.211411293
122 RY*(8)C6 1140 0.000007618 - 0.344006564
123 RY*(9)C6 1141 0.000001993 - 3.096875542
124 RY*(10)C6 1142 0.000003018 - 0.660446413
125 RY*(11)C6 1143 0.000007074 - 0.508743950
126 RY*(12)C6 1144 0.000001313 - 2.711028286
127 RY*(13)C6 1145 0.000002421 - 2.415569698
128 RY*(14)C6 1146 0.000002911 - 2.451617665
129 RY*(15)C6 1147 0.000002129 - 2.523517948
130 RY*(16)C6 1148 0.000003239 - 1.771822806
131 RY*(17)C6 1149 0.000001486 - 2.681012075
132 RY*(18)C6 1150 0.000001016 - 2.466856795
133 RY*(19)C6 1151 0.000002642 - 2.625863533
134 RY*(20)C6 1152 0.000005331 - 2.488779155
135 RY*(21)C6 1153 0.000001714 - 2.393783341
136 RY*(22)C6 1154 0.000002076 - 2.525173241
137 RY*(1)H7 1155 0.000397706 - 0.623088586
138 RY*(2)H7 1156 0.000167718 - 1.903523319
139 RY*(3)H7 1157 0.000100711 - 2.055019900
140 RY*(4)H7 1158 0.000085156 - 1.957294082
141 RY*(5)H7 1159 0.000024751 - 2.735925849
142 RY*(1)H8 1160 0.000922334 - 0.601063811
143 RY*(2)H8 1161 0.000167876 - 2.044620449
144 RY*(3)H8 1162 0.000108547 - 1.905916549
145 RY*(4)H8 1163 0.000082076 - 2.055535576
146 RY*(5)H8 1164 0.000029964 - 2.724055988
147 RY*(1)H9 1165 0.002428881 - 0.594404342
148 RY*(2)H9 1166 0.000128781 - 2.013796023
149 RY*(3)H9 1167 0.000106150 - 1.855484945
150 RY*(4)H9 1168 0.000076913 - 2.157919866
151 RY*(5)H9 1169 0.000039334 - 2.686308583
152 RY*(1)H10 1170 0.001197037 - 1.183370776
153 RY*(2)H10 1171 0.000529861 - 1.872087488
154 RY*(3)H10 1172 0.000245316 - 2.175605145
155 RY*(4)H10 1173 0.000161798 - 2.335052139
156 RY*(5)H10 1174 0.000027578 - 2.632441226
157 RY*(1)H11 1175 0.001338102 - 0.641200250
158 RY*(2)H11 1176 0.000152797 - 2.040038462
159 RY*(3)H11 1177 0.000091292 - 2.220604494
160 RY*(4)H11 1178 0.000066289 - 2.746002336
161 RY*(5)H11 1179 0.000037953 - 2.188144528
162 RY*(1)H12 1180 0.002493710 - 0.769210975
163 RY*(2)H12 1181 0.000157675 - 2.120635277
164 RY*(3)H12 1182 0.000126097 - 2.056336287
165 RY*(4)H12 1183 0.000064101 - 2.775748537
166 RY*(5)H12 1184 0.000024773 - 2.128757614
167 RY*(1)H13 1185 0.000996979 - 0.702065368
168 RY*(2)H13 1186 0.000249700 - 2.131032482
169 RY*(3)H13 1187 0.000085380 - 2.235515729
170 RY*(4)H13 1188 0.000066751 - 2.120181326
171 RY*(5)H13 1189 0.000044636 - 2.911047993
172 RY*(1)H14 1190 0.002889581 - 0.729904887
173 RY*(2)H14 1191 0.000185168 - 2.089950202
174 RY*(3)H14 1192 0.000118284 - 2.220745205
175 RY*(4)H14 1193 0.000072420 - 2.195696147
176 RY*(5)H14 1194 0.000066267 - 2.864459594
177 BD*(1)N1-C2 0.016867489 - 0.369037229
178 BD*(1)N1-C6 0.005501630 - 0.372245329
179 BD*(1)N1-H10 0.016485481 - 0.433158001
180 BD*(1)C2-C3 0.016996896 - 0.392095202
181 BD*(1)C2-H13 0.017473338 - 0.391926343
182 BD*(1)C2-H14 0.036537111 - 0.382348655
183 BD*(1)C3-O4 0.017417189 - 0.276908967
184 BD*(1)C3-H11 0.025799360 - 0.374791201
185 BD*(1)C3-H12 0.026234827 - 0.377558096
186 BD*(1)O4-H5 0.004880507 - 0.429645109
187 BD*(1)C6-H7 0.007014522 - 0.404059359
188 BD*(1)C6-H8 0.014073298 - 0.397386663
189 BD*(1)C6-H9 0.028321085 - 0.385781320

Quote

SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN.