WebMO Job Summary

388804: C3H9ON 2-methylaminoethanol conformer 1, 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 -249.778859555 Hartree
Dipole Moment 1.2872 Debye
Server class (390383)
CPU time 81.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.8599235 0.69581215082
b 2.0674550 0.06896287564
c 1.9615020 0.06542866399

Partial Charges

Atom Symbol Charge
1 C -0.125469  
2 C -0.068770  
3 O -0.437481  
4 H 0.262056  
5 H 0.110835  
6 H 0.086046  
7 N -0.279553  
8 C -0.235647  
9 H 0.110884  
10 H 0.111682  
11 H 0.094141  
12 H 0.177483  
13 H 0.098992  
14 H 0.094801  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.12693
2 - 2 - -14.30172
3 - 2 - -10.21711
4 - 2 - -10.19028
5 - 2 - -10.18712
6 - 2 - -1.02623
7 - 2 - -0.90741
8 - 2 - -0.74474
9 - 2 - -0.65862
10 - 2 - -0.60842
11 - 2 - -0.52474
12 - 2 - -0.49384
13 - 2 - -0.46342
14 - 2 - -0.43618
15 - 2 - -0.43193
16 - 2 - -0.38686
17 - 2 - -0.37726
18 - 2 - -0.36492
19 - 2 - -0.33772
20 - 2 - -0.28258
21 - 2 - -0.23216
22 - 0 - -0.0008
23 - 0 - 0.00563
24 - 0 - 0.02165
25 - 0 - 0.03524
26 - 0 - 0.03925
27 - 0 - 0.05647
28 - 0 - 0.06414
29 - 0 - 0.07682
30 - 0 - 0.0825
31 - 0 - 0.09109
32 - 0 - 0.11505
33 - 0 - 0.12562
34 - 0 - 0.13501
35 - 0 - 0.15956
36 - 0 - 0.16061
37 - 0 - 0.16764
38 - 0 - 0.17943
39 - 0 - 0.18759
40 - 0 - 0.19273
41 - 0 - 0.2009
42 - 0 - 0.20916
43 - 0 - 0.21475
44 - 0 - 0.23227
45 - 0 - 0.23622
46 - 0 - 0.24573
47 - 0 - 0.25344
48 - 0 - 0.25793
49 - 0 - 0.26719
50 - 0 - 0.28143
51 - 0 - 0.29693
52 - 0 - 0.31404
53 - 0 - 0.35197
54 - 0 - 0.35903
55 - 0 - 0.40358
56 - 0 - 0.40686
57 - 0 - 0.435
58 - 0 - 0.45907
59 - 0 - 0.47727
60 - 0 - 0.51086
61 - 0 - 0.53082
62 - 0 - 0.56027
63 - 0 - 0.56604
64 - 0 - 0.57111
65 - 0 - 0.60364
66 - 0 - 0.61318
67 - 0 - 0.62704
68 - 0 - 0.64216
69 - 0 - 0.652
70 - 0 - 0.65919
71 - 0 - 0.67074
72 - 0 - 0.68669
73 - 0 - 0.70735
74 - 0 - 0.7338
75 - 0 - 0.75853
76 - 0 - 0.77482
77 - 0 - 0.7992
78 - 0 - 0.82713
79 - 0 - 0.89726
80 - 0 - 0.92472
81 - 0 - 0.93226
82 - 0 - 0.955
83 - 0 - 1.0076
84 - 0 - 1.0134
85 - 0 - 1.0313
86 - 0 - 1.06211
87 - 0 - 1.07086
88 - 0 - 1.08303
89 - 0 - 1.10095
90 - 0 - 1.14773
91 - 0 - 1.20247
92 - 0 - 1.21117
93 - 0 - 1.24737
94 - 0 - 1.25414
95 - 0 - 1.27953
96 - 0 - 1.31297
97 - 0 - 1.32144
98 - 0 - 1.38107
99 - 0 - 1.42403
100 - 0 - 1.45539
101 - 0 - 1.47226
102 - 0 - 1.5328
103 - 0 - 1.54353
104 - 0 - 1.57515
105 - 0 - 1.5978
106 - 0 - 1.70601
107 - 0 - 1.71358
108 - 0 - 1.7168
109 - 0 - 1.76233
110 - 0 - 1.78511
111 - 0 - 1.81552
112 - 0 - 1.84617
113 - 0 - 1.89106
114 - 0 - 1.95466
115 - 0 - 1.97158
116 - 0 - 1.99635
117 - 0 - 2.06786
118 - 0 - 2.07942
119 - 0 - 2.12525
120 - 0 - 2.16662
121 - 0 - 2.18969
122 - 0 - 2.21356
123 - 0 - 2.23282
124 - 0 - 2.26368
125 - 0 - 2.30708
126 - 0 - 2.32246
127 - 0 - 2.33501
128 - 0 - 2.35219
129 - 0 - 2.38151
130 - 0 - 2.42634
131 - 0 - 2.43109
132 - 0 - 2.47796
133 - 0 - 2.51907
134 - 0 - 2.62911
135 - 0 - 2.64971
136 - 0 - 2.65862
137 - 0 - 2.68614
138 - 0 - 2.70637
139 - 0 - 2.74741
140 - 0 - 2.77112
141 - 0 - 2.82651
142 - 0 - 2.85202
143 - 0 - 2.92276
144 - 0 - 2.97896
145 - 0 - 3.09133
146 - 0 - 3.18901
147 - 0 - 3.25715
148 - 0 - 3.26874
149 - 0 - 3.30776
150 - 0 - 3.35506
151 - 0 - 3.36155
152 - 0 - 3.38776
153 - 0 - 3.42887
154 - 0 - 3.4849
155 - 0 - 3.48918
156 - 0 - 3.50609
157 - 0 - 3.56851
158 - 0 - 3.57789
159 - 0 - 3.60421
160 - 0 - 3.65044
161 - 0 - 3.68008
162 - 0 - 3.83063
163 - 0 - 3.91402
164 - 0 - 4.16503
165 - 0 - 4.18345
166 - 0 - 4.2066
167 - 0 - 4.24082
168 - 0 - 4.26424
169 - 0 - 4.47486
170 - 0 - 4.91714
171 - 0 - 4.99857
172 - 0 - 5.01258
173 - 0 - 5.11716
174 - 0 - 5.17315
175 - 0 - 5.21501
176 - 0 - 5.33357
177 - 0 - 5.35403
178 - 0 - 5.44277
179 - 0 - 5.81489
180 - 0 - 6.87839
181 - 0 - 6.98946
182 - 0 - 7.02285
183 - 0 - 7.15777
184 - 0 - 7.32805
185 - 0 - 23.91991
186 - 0 - 23.93968
187 - 0 - 24.06108
188 - 0 - 35.59045
189 - 0 - 49.94523
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.19192  
2 C -0.02315  
3 O -0.74484  
4 H 0.46158  
5 H 0.16169  
6 H 0.14569  
7 N -0.68403  
8 C -0.35497  
9 H 0.19062  
10 H 0.18345  
11 H 0.15720  
12 H 0.34381  
13 H 0.18839  
14 H 0.16648  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999299034 - -10.055910304
2 C1 Val(2S) 1.013695786 - -0.228699746
3 C1 Ryd(4S) 0.004728205 - 0.830871055
4 C1 Ryd(3S) 0.000858804 - 0.781116659
5 C1 Ryd(5S) 0.000001789 - 23.188539666
6 C1 Val(2p) 0.912302681 - -0.071080772
7 C1 Ryd(4p) 0.003732003 - 0.749980549
8 C1 Ryd(3p) 0.000673936 - 0.551678043
9 C1 Ryd(5p) 0.000135301 - 2.935197733
10 C1 Val(2p) 1.054340795 - -0.083136349
11 C1 Ryd(4p) 0.002583512 - 0.585578477
12 C1 Ryd(3p) 0.000192348 - 0.489542604
13 C1 Ryd(5p) 0.000165238 - 2.958607281
14 C1 Val(2p) 1.190684215 - -0.087562146
15 C1 Ryd(4p) 0.002281000 - 0.644528824
16 C1 Ryd(3p) 0.000181308 - 0.383722168
17 C1 Ryd(5p) 0.000054828 - 3.020012001
18 C1 Ryd(3d) 0.001448100 - 2.088847761
19 C1 Ryd(4d) 0.000310677 - 3.127114053
20 C1 Ryd(3d) 0.000320008 - 1.832057468
21 C1 Ryd(4d) 0.000176510 - 2.520647053
22 C1 Ryd(3d) 0.001599869 - 2.023023072
23 C1 Ryd(4d) 0.000057455 - 2.948711555
24 C1 Ryd(3d) 0.000258965 - 1.955591781
25 C1 Ryd(4d) 0.000410310 - 2.891593865
26 C1 Ryd(3d) 0.001345929 - 1.997739012
27 C1 Ryd(4d) 0.000081569 - 2.889721945
28 C2 Cor(1S) 1.999227641 - -10.092900205
29 C2 Val(2S) 1.013610194 - -0.247116323
30 C2 Ryd(4S) 0.005913957 - 0.778944298
31 C2 Ryd(3S) 0.000685573 - 0.694067655
32 C2 Ryd(5S) 0.000007568 - 23.173634776
33 C2 Val(2p) 0.836121048 - -0.082149219
34 C2 Ryd(4p) 0.002804310 - 0.710539221
35 C2 Ryd(3p) 0.000814688 - 0.326468061
36 C2 Ryd(5p) 0.000159986 - 2.874867930
37 C2 Val(2p) 0.988659583 - -0.086736819
38 C2 Ryd(4p) 0.002946207 - 0.644317410
39 C2 Ryd(3p) 0.000224175 - 0.290881412
40 C2 Ryd(5p) 0.000234641 - 2.926930396
41 C2 Val(2p) 1.162276541 - -0.091206206
42 C2 Ryd(4p) 0.001308733 - 0.713195650
43 C2 Ryd(3p) 0.000316594 - 0.281413010
44 C2 Ryd(5p) 0.000135853 - 2.957769871
45 C2 Ryd(3d) 0.002055160 - 2.071896538
46 C2 Ryd(4d) 0.000496913 - 3.130002691
47 C2 Ryd(3d) 0.001151415 - 1.648139161
48 C2 Ryd(4d) 0.000120219 - 2.611062424
49 C2 Ryd(3d) 0.001442203 - 1.885613135
50 C2 Ryd(4d) 0.000146937 - 2.957032712
51 C2 Ryd(3d) 0.000965391 - 1.771946234
52 C2 Ryd(4d) 0.000225999 - 2.832775003
53 C2 Ryd(3d) 0.001005439 - 1.909666069
54 C2 Ryd(4d) 0.000097786 - 2.961373745
55 O3 Cor(1S) 1.999780088 - -18.925979512
56 O3 Val(2S) 1.685148982 - -0.900197455
57 O3 Ryd(3S) 0.000749873 - 1.054150663
58 O3 Ryd(4S) 0.000244028 - 2.025016417
59 O3 Ryd(5S) 0.000000105 - 49.404884057
60 O3 Val(2p) 1.404432284 - -0.277476808
61 O3 Ryd(3p) 0.003097927 - 0.654831282
62 O3 Ryd(4p) 0.000190811 - 0.920446832
63 O3 Ryd(5p) 0.000009832 - 5.347860380
64 O3 Val(2p) 1.695896594 - -0.302323928
65 O3 Ryd(3p) 0.001115080 - 0.571625315
66 O3 Ryd(4p) 0.000167947 - 0.932337408
67 O3 Ryd(5p) 0.000038837 - 5.078194236
68 O3 Val(2p) 1.945981941 - -0.302017647
69 O3 Ryd(3p) 0.002469290 - 0.530396441
70 O3 Ryd(4p) 0.000106167 - 0.903497755
71 O3 Ryd(5p) 0.000013725 - 4.937369656
72 O3 Ryd(3d) 0.001312621 - 2.496973509
73 O3 Ryd(4d) 0.000079440 - 7.181982239
74 O3 Ryd(3d) 0.000196795 - 2.050060448
75 O3 Ryd(4d) 0.000020191 - 6.815177809
76 O3 Ryd(3d) 0.001462338 - 2.028064533
77 O3 Ryd(4d) 0.000018686 - 6.809003248
78 O3 Ryd(3d) 0.000956047 - 2.240123984
79 O3 Ryd(4d) 0.000018305 - 7.022153308
80 O3 Ryd(3d) 0.001315330 - 2.117334515
81 O3 Ryd(4d) 0.000013190 - 6.832789933
82 H4 Val(1S) 0.534206700 - 0.116453378
83 H4 Ryd(2S) 0.000803691 - 0.727869013
84 H4 Ryd(3S) 0.000317745 - 1.934286139
85 H4 Ryd(2p) 0.000623923 - 2.514786594
86 H4 Ryd(2p) 0.000879628 - 1.980702889
87 H4 Ryd(2p) 0.001589852 - 1.685505024
88 H5 Val(1S) 0.835407762 - 0.012851715
89 H5 Ryd(2S) 0.002186593 - 0.689816389
90 H5 Ryd(3S) 0.000128588 - 2.132641940
91 H5 Ryd(2p) 0.000096404 - 2.099015707
92 H5 Ryd(2p) 0.000171683 - 2.269011505
93 H5 Ryd(2p) 0.000317069 - 2.663351903
94 H6 Val(1S) 0.851718125 - -0.000818603
95 H6 Ryd(2S) 0.001863694 - 0.651281775
96 H6 Ryd(3S) 0.000112710 - 2.176752671
97 H6 Ryd(2p) 0.000101891 - 2.080274261
98 H6 Ryd(2p) 0.000261270 - 2.506041553
99 H6 Ryd(2p) 0.000248742 - 2.398900958
100 N7 Cor(1S) 1.999472161 - -14.137595980
101 N7 Val(2S) 1.344647924 - -0.544354803
102 N7 Ryd(3S) 0.003997623 - 0.934960796
103 N7 Ryd(4S) 0.000253876 - 1.398844863
104 N7 Ryd(5S) 0.000000484 - 34.944438159
105 N7 Val(2p) 1.214811275 - -0.186127135
106 N7 Ryd(3p) 0.002925134 - 0.702380592
107 N7 Ryd(4p) 0.000575593 - 0.838257507
108 N7 Ryd(5p) 0.000061378 - 4.293604764
109 N7 Val(2p) 1.429604283 - -0.202150347
110 N7 Ryd(3p) 0.004093818 - 0.595863821
111 N7 Ryd(4p) 0.000455292 - 0.693554318
112 N7 Ryd(5p) 0.000029534 - 4.232704198
113 N7 Val(2p) 1.663748700 - -0.203406034
114 N7 Ryd(4p) 0.006193038 - 0.627677795
115 N7 Ryd(3p) 0.000533952 - 0.610445440
116 N7 Ryd(5p) 0.000021565 - 4.069957998
117 N7 Ryd(3d) 0.002660579 - 1.768547134
118 N7 Ryd(4d) 0.000069307 - 5.202398668
119 N7 Ryd(3d) 0.000904336 - 1.275959624
120 N7 Ryd(4d) 0.000180030 - 4.896533875
121 N7 Ryd(3d) 0.003465681 - 1.433274590
122 N7 Ryd(4d) 0.000103080 - 5.007296136
123 N7 Ryd(3d) 0.000522915 - 1.397280076
124 N7 Ryd(4d) 0.000268135 - 5.036030595
125 N7 Ryd(3d) 0.004410367 - 1.447756157
126 N7 Ryd(4d) 0.000021659 - 4.962623484
127 C8 Cor(1S) 1.999387310 - -10.053399896
128 C8 Val(2S) 1.068298867 - -0.247114086
129 C8 Ryd(4S) 0.001973558 - 0.810348801
130 C8 Ryd(3S) 0.000443005 - 0.661849182
131 C8 Ryd(5S) 0.000001640 - 23.306888207
132 C8 Val(2p) 0.967364165 - -0.075268224
133 C8 Ryd(4p) 0.002546596 - 0.629494502
134 C8 Ryd(3p) 0.000428931 - 0.227592821
135 C8 Ryd(5p) 0.000059924 - 3.006061730
136 C8 Val(2p) 1.116890720 - -0.085395116
137 C8 Ryd(4p) 0.002749344 - 0.571274889
138 C8 Ryd(3p) 0.000097341 - 0.267240733
139 C8 Ryd(5p) 0.000088943 - 3.074888931
140 C8 Val(2p) 1.189985110 - -0.093114856
141 C8 Ryd(4p) 0.000678102 - 0.539230062
142 C8 Ryd(3p) 0.000077225 - 0.237718861
143 C8 Ryd(5p) 0.000042322 - 3.019031276
144 C8 Ryd(4d) 0.000935996 - 2.911447342
145 C8 Ryd(3d) 0.000035104 - 2.399413446
146 C8 Ryd(4d) 0.000505128 - 2.605700004
147 C8 Ryd(3d) 0.000133307 - 2.295091748
148 C8 Ryd(4d) 0.000963526 - 2.850925707
149 C8 Ryd(3d) 0.000041577 - 2.274247162
150 C8 Ryd(4d) 0.000532241 - 2.706237675
151 C8 Ryd(3d) 0.000061566 - 2.405109288
152 C8 Ryd(4d) 0.000613276 - 2.784272993
153 C8 Ryd(3d) 0.000037546 - 2.444853736
154 H9 Val(1S) 0.808174690 - 0.027865502
155 H9 Ryd(2S) 0.000431498 - 0.561775357
156 H9 Ryd(3S) 0.000101772 - 2.185095677
157 H9 Ryd(2p) 0.000290466 - 2.465062521
158 H9 Ryd(2p) 0.000246795 - 2.202784881
159 H9 Ryd(2p) 0.000134694 - 1.836433602
160 H10 Val(1S) 0.814760719 - 0.026774082
161 H10 Ryd(2S) 0.000980971 - 0.593448054
162 H10 Ryd(3S) 0.000124476 - 2.181851057
163 H10 Ryd(2p) 0.000136056 - 1.892761656
164 H10 Ryd(2p) 0.000181522 - 2.147160503
165 H10 Ryd(2p) 0.000364465 - 2.499562436
166 H11 Val(1S) 0.839565182 - 0.015532648
167 H11 Ryd(2S) 0.002359542 - 0.541208975
168 H11 Ryd(3S) 0.000093459 - 2.250174022
169 H11 Ryd(2p) 0.000135147 - 1.896609377
170 H11 Ryd(2p) 0.000257436 - 2.208884851
171 H11 Ryd(2p) 0.000386003 - 2.390445807
172 H12 Val(1S) 0.653542537 - 0.081073962
173 H12 Ryd(2S) 0.001338772 - 0.712369391
174 H12 Ryd(3S) 0.000195354 - 2.320297899
175 H12 Ryd(2p) 0.000244807 - 2.163421667
176 H12 Ryd(2p) 0.000504684 - 2.412550520
177 H12 Ryd(2p) 0.000364576 - 2.452422585
178 H13 Val(1S) 0.809440243 - 0.030900823
179 H13 Ryd(2S) 0.001449801 - 0.758258547
180 H13 Ryd(3S) 0.000160385 - 2.108438633
181 H13 Ryd(2p) 0.000106213 - 2.234364592
182 H13 Ryd(2p) 0.000242287 - 2.523311725
183 H13 Ryd(2p) 0.000214818 - 2.490829264
184 H14 Val(1S) 0.830367627 - 0.023980048
185 H14 Ryd(2S) 0.002386975 - 0.715497466
186 H14 Ryd(3S) 0.000139060 - 2.170239782
187 H14 Ryd(2p) 0.000130313 - 2.225071947
188 H14 Ryd(2p) 0.000212024 - 2.386840673
189 H14 Ryd(2p) 0.000283091 - 2.599062198

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.01%)p2.57(71.91%)d0.00(0.09%) 1.003074273 - -0.114941215
2 BD(1)C2(C1) 2s(30.08%)p2.32(69.82%)d0.00(0.10%) 0.999493293 - -0.114428085
3 BD(1)C1(N7) 1s(24.86%)p3.02(75.01%)d0.00(0.12%) 0.797980878 - -0.063743735
4 BD(1)N7(C1) 7s(30.91%)p2.23(68.90%)d0.01(0.19%) 1.201232090 - -0.282378796
5 BD(1)C1(H13) 1s(23.29%)p3.29(76.61%)d0.00(0.10%) 1.189179150 - -0.131739779
6 BD(1)H13(C1) 13s(99.97%)p0.00(0.03%) 0.809720981 - 0.033588081
7 BD(1)C1(H14) 1s(24.10%)p3.15(75.80%)d0.00(0.09%) 1.189440653 - -0.137289820
8 BD(1)H14(C1) 14s(99.96%)p0.00(0.04%) 0.830648107 - 0.028130642
9 BD(1)C2(O3) 2s(22.08%)p3.52(77.74%)d0.01(0.17%) 0.668641823 - -0.087221681
10 BD(1)O3(C2) 3s(29.61%)p2.37(70.28%)d0.00(0.11%) 1.335824141 - -0.446702097
11 BD(1)C2(H5) 2s(24.41%)p3.09(75.50%)d0.00(0.09%) 1.178487131 - -0.142032482
12 BD(1)H5(C2) 5s(99.96%)p0.00(0.04%) 0.835710379 - 0.015970137
13 BD(1)C2(H6) 2s(23.89%)p3.18(76.02%)d0.00(0.09%) 1.165261244 - -0.142868314
14 BD(1)H6(C2) 6s(99.96%)p0.00(0.04%) 0.852031615 - 0.002447611
15 BD(1)O3(H4) 3s(20.55%)p3.86(79.37%)d0.00(0.09%) 1.459121517 - -0.408917865
16 BD(1)H4(O3) 4s(99.88%)p0.00(0.12%) 0.534844202 - 0.124428032
17 BD(1)N7(C8) 7s(30.43%)p2.28(69.35%)d0.01(0.22%) 1.208990786 - -0.284024069
18 BD(1)C8(N7) 8s(26.12%)p2.83(73.80%)d0.00(0.08%) 0.787575235 - -0.064127190
19 BD(1)N7(H12) 7s(21.43%)p3.65(78.32%)d0.01(0.25%) 1.343460627 - -0.267049618
20 BD(1)H12(N7) 12s(99.96%)p0.00(0.04%) 0.653772996 - 0.085829120
21 BD(1)C8(H9) 8s(24.33%)p3.11(75.61%)d0.00(0.05%) 1.189061438 - -0.136513085
22 BD(1)H9(C8) 9s(99.95%)p0.00(0.05%) 0.808576574 - 0.029366910
23 BD(1)C8(H10) 8s(24.49%)p3.08(75.46%)d0.00(0.06%) 1.189152447 - -0.138164189
24 BD(1)H10(C8) 10s(99.95%)p0.00(0.05%) 0.815163032 - 0.029033695
25 BD(1)C8(H11) 8s(25.22%)p2.96(74.72%)d0.00(0.06%) 1.183836129 - -0.142959374
26 BD(1)H11(C8) 11s(99.95%)p0.00(0.05%) 0.839990679 - 0.019568656
27 CR(1)C1 s(100.00%) 1.999298071 - -10.055795342
28 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999229274 - -10.092717859
29 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999779470 - -18.926175910
30 CR(1)N7 s(100.00%)p0.00(0.00%) 1.999470460 - -14.137515131
31 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999383092 - -10.053295246
32 LP(1)O3 s(49.78%)p1.01(50.18%)d0.00(0.04%) 1.983828475 - -0.617683765
33 LP(2)O3 s(0.05%)p99.99(99.88%)d1.64(0.07%) 1.962055226 - -0.303686272
34 LP(1)N7 s(17.22%)p4.80(82.62%)d0.01(0.17%) 1.921204336 - -0.292679361
35 RY*(1)C1 s(36.28%)p1.47(53.38%)d0.29(10.34%) 0.004467757 - 0.953141057
36 RY*(2)C1 s(15.08%)p4.99(75.24%)d0.64(9.68%) 0.003514971 - 0.894288917
37 RY*(3)C1 s(5.87%)p14.48(84.99%)d1.56(9.13%) 0.001680237 - 0.884704482
38 RY*(4)C1 s(31.35%)p1.18(36.90%)d1.01(31.74%) 0.001139502 - 1.301699984
39 RY*(5)C1 s(49.01%)p0.91(44.51%)d0.13(6.47%) 0.000870938 - 0.818538997
40 RY*(6)C1 s(6.28%)p5.74(36.00%)d9.19(57.72%) 0.000454797 - 2.052793508
41 RY*(7)C1 s(12.53%)p2.91(36.43%)d4.07(51.04%) 0.000325993 - 1.389434025
42 RY*(8)C1 s(4.40%)p8.04(35.37%)d13.69(60.23%) 0.000155419 - 2.309486031
43 RY*(9)C1 s(0.37%)p66.36(24.81%)d99.99(74.81%) 0.000117490 - 1.437760559
44 RY*(10)C1 s(1.36%)p22.46(30.53%)d50.10(68.11%) 0.000088944 - 1.415048909
45 RY*(11)C1 s(7.18%)p5.24(37.59%)d7.70(55.24%) 0.000052161 - 2.152857268
46 RY*(12)C1 s(1.53%)p11.69(17.85%)d52.79(80.62%) 0.000044560 - 2.685828017
47 RY*(13)C1 s(0.92%)p95.17(87.47%)d12.63(11.61%) 0.000009436 - 1.192341653
48 RY*(14)C1 s(3.38%)p6.65(22.49%)d21.92(74.13%) 0.000008366 - 2.179136392
49 RY*(15)C1 s(7.06%)p11.90(84.05%)d1.26(8.88%) 0.000005567 - 2.281265318
50 RY*(16)C1 s(99.61%)p0.00(0.29%)d0.00(0.10%) 0.000000440 - 23.131857588
51 RY*(17)C1 s(0.07%)p99.99(87.68%)d99.99(12.25%) 0.000000037 - 0.634830590
52 RY*(18)C1 s(0.25%)p10.94(2.68%)d99.99(97.07%) 0.000003049 - 2.572146082
53 RY*(19)C1 s(0.60%)p99.99(93.58%)d9.69(5.82%) 0.000001597 - 3.092086616
54 RY*(20)C1 s(10.08%)p0.55(5.50%)d8.38(84.43%) 0.000000992 - 3.017193355
55 RY*(21)C1 s(4.40%)p0.50(2.19%)d21.22(93.41%) 0.000003726 - 2.060463829
56 RY*(22)C1 s(2.13%)p0.53(1.13%)d45.53(96.74%) 0.000001171 - 2.914640023
57 RY*(1)C2 s(1.53%)p57.63(88.38%)d6.58(10.09%) 0.003769229 - 0.927576288
58 RY*(2)C2 s(47.11%)p0.33(15.36%)d0.80(37.53%) 0.002917788 - 1.087093943
59 RY*(3)C2 s(1.70%)p6.05(10.28%)d51.86(88.03%) 0.001608783 - 1.577038947
60 RY*(4)C2 s(27.84%)p1.56(43.52%)d1.03(28.64%) 0.001408772 - 0.964001485
61 RY*(5)C2 s(3.59%)p19.00(68.24%)d7.84(28.17%) 0.000965149 - 1.041156444
62 RY*(6)C2 s(55.53%)p0.28(15.48%)d0.52(28.98%) 0.000656630 - 1.145762695
63 RY*(7)C2 s(9.17%)p6.51(59.64%)d3.40(31.19%) 0.000306907 - 1.102940878
64 RY*(8)C2 s(7.05%)p12.93(91.09%)d0.26(1.87%) 0.000262440 - 1.574895182
65 RY*(9)C2 s(1.46%)p39.83(58.02%)d27.81(40.52%) 0.000071898 - 1.449255256
66 RY*(10)C2 s(17.45%)p1.82(31.68%)d2.91(50.87%) 0.000039376 - 1.470322429
67 RY*(11)C2 s(99.70%)p0.00(0.17%)d0.00(0.14%) 0.000000098 - 23.046690689
68 RY*(12)C2 s(0.90%)p99.99(91.34%)d8.58(7.75%) 0.000001953 - 3.096895846
69 RY*(13)C2 s(7.52%)p11.15(83.82%)d1.15(8.66%) 0.000000734 - 2.365861323
70 RY*(14)C2 s(4.06%)p5.53(22.46%)d18.10(73.48%) 0.000001902 - 2.606996809
71 RY*(15)C2 s(4.43%)p9.96(44.11%)d11.62(51.47%) 0.000002671 - 1.493991251
72 RY*(16)C2 s(0.44%)p12.61(5.52%)d99.99(94.04%) 0.000000390 - 2.874181608
73 RY*(17)C2 s(3.03%)p7.51(22.79%)d24.45(74.18%) 0.000006567 - 1.744706768
74 RY*(18)C2 s(0.16%)p38.69(6.27%)d99.99(93.57%) 0.000001603 - 2.484310312
75 RY*(19)C2 s(0.73%)p99.99(73.17%)d35.89(26.10%) 0.000005850 - 0.748561870
76 RY*(20)C2 s(3.75%)p8.38(31.39%)d17.31(64.86%) 0.000005440 - 2.809513559
77 RY*(21)C2 s(1.63%)p21.84(35.67%)d38.38(62.70%) 0.000005970 - 1.429113193
78 RY*(22)C2 s(0.76%)p3.32(2.52%)d99.99(96.72%) 0.000001838 - 3.090830275
79 RY*(1)O3 s(1.84%)p47.98(88.16%)d5.44(10.00%) 0.001869988 - 0.869394157
80 RY*(2)O3 s(0.34%)p99.99(91.68%)d23.61(7.99%) 0.001787046 - 0.738582520
81 RY*(3)O3 s(49.12%)p0.95(46.59%)d0.09(4.29%) 0.000318536 - 0.698704125
82 RY*(4)O3 s(4.25%)p13.50(57.36%)d9.04(38.40%) 0.000130761 - 1.487505329
83 RY*(5)O3 s(18.05%)p1.83(33.00%)d2.71(48.94%) 0.000056111 - 1.588104800
84 RY*(6)O3 s(12.61%)p0.86(10.81%)d6.07(76.58%) 0.000019309 - 1.952606090
85 RY*(7)O3 s(0.31%)p99.99(88.92%)d34.41(10.77%) 0.000016215 - 1.481140613
86 RY*(8)O3 s(1.63%)p56.04(91.42%)d4.26(6.95%) 0.000008665 - 1.011430083
87 RY*(9)O3 s(1.09%)p87.84(95.94%)d2.71(2.96%) 0.000002791 - 4.615785273
88 RY*(10)O3 s(99.96%)p0.00(0.03%)d0.00(0.01%) 0.000000001 - 49.394983674
89 RY*(11)O3 s(0.39%)p99.99(99.53%)d0.22(0.08%) 0.000000195 - 5.333799557
90 RY*(12)O3 s(0.06%)p99.99(98.79%)d17.92(1.14%) 0.000000268 - 4.947590147
91 RY*(13)O3 s(15.51%)p2.33(36.05%)d3.12(48.44%) 0.000001817 - 1.605769326
92 RY*(14)O3 s(0.33%)p4.87(1.59%)d99.99(98.08%) 0.000000384 - 7.099096763
93 RY*(15)O3 s(0.69%)p42.05(28.91%)d99.99(70.40%) 0.000007473 - 1.851184841
94 RY*(16)O3 s(0.05%)p26.66(1.22%)d99.99(98.73%) 0.000000462 - 6.774385404
95 RY*(17)O3 s(0.19%)p73.88(13.84%)d99.99(85.97%) 0.000001990 - 1.839666607
96 RY*(18)O3 s(0.07%)p51.40(3.39%)d99.99(96.55%) 0.000000087 - 6.632755929
97 RY*(19)O3 s(87.31%)p0.02(2.18%)d0.12(10.51%) 0.000002999 - 2.403568632
98 RY*(20)O3 s(0.20%)p7.02(1.40%)d99.99(98.40%) 0.000000314 - 6.922792975
99 RY*(21)O3 s(5.42%)p1.50(8.13%)d15.96(86.45%) 0.000002064 - 1.920566004
100 RY*(22)O3 s(0.61%)p2.19(1.34%)d99.99(98.04%) 0.000000150 - 6.780031678
101 RY*(1)H4 s(0.01%)p99.99(99.99%) 0.001634781 - 1.657222346
102 RY*(2)H4 s(42.61%)p1.35(57.39%) 0.000997900 - 1.601765907
103 RY*(3)H4 s(72.59%)p0.38(27.41%) 0.000709189 - 0.849107047
104 RY*(4)H4 s(79.13%)p0.26(20.87%) 0.000230962 - 2.087379419
105 RY*(5)H4 s(5.78%)p16.31(94.22%) 0.000004505 - 2.639700285
106 RY*(1)H5 s(99.83%)p0.00(0.17%) 0.002205485 - 0.693000308
107 RY*(2)H5 s(50.89%)p0.96(49.11%) 0.000162192 - 2.055198803
108 RY*(3)H5 s(36.52%)p1.74(63.48%) 0.000108881 - 2.154056855
109 RY*(4)H5 s(2.79%)p34.78(97.21%) 0.000076689 - 2.482454391
110 RY*(5)H5 s(10.00%)p9.00(90.00%) 0.000044475 - 2.466008665
111 RY*(1)H6 s(99.62%)p0.00(0.38%) 0.001889143 - 0.656080011
112 RY*(2)H6 s(35.22%)p1.84(64.78%) 0.000168921 - 2.039561379
113 RY*(3)H6 s(27.83%)p2.59(72.17%) 0.000082934 - 2.209555547
114 RY*(4)H6 s(23.46%)p3.26(76.54%) 0.000081374 - 2.315623857
115 RY*(5)H6 s(13.91%)p6.19(86.09%) 0.000052443 - 2.589164210
116 RY*(1)N7 s(22.39%)p3.35(75.08%)d0.11(2.53%) 0.005346873 - 0.626940569
117 RY*(2)N7 s(12.60%)p6.25(78.71%)d0.69(8.69%) 0.001931761 - 1.108311863
118 RY*(3)N7 s(7.68%)p9.21(70.72%)d2.81(21.59%) 0.000772212 - 1.411607358
119 RY*(4)N7 s(37.28%)p1.09(40.57%)d0.59(22.15%) 0.000586248 - 1.100078469
120 RY*(5)N7 s(6.81%)p3.81(25.94%)d9.88(67.25%) 0.000341558 - 1.608120484
121 RY*(6)N7 s(21.82%)p2.20(47.90%)d1.39(30.28%) 0.000290292 - 1.232862121
122 RY*(7)N7 s(13.49%)p2.20(29.62%)d4.22(56.89%) 0.000157866 - 3.169588694
123 RY*(8)N7 s(28.96%)p0.76(22.01%)d1.69(49.03%) 0.000100088 - 1.820094420
124 RY*(9)N7 s(2.31%)p16.28(37.63%)d25.98(60.06%) 0.000045010 - 1.468157276
125 RY*(10)N7 s(3.80%)p11.42(43.39%)d13.89(52.81%) 0.000044603 - 2.731641128
126 RY*(11)N7 s(5.08%)p10.04(51.03%)d8.63(43.88%) 0.000016440 - 1.362301960
127 RY*(12)N7 s(9.65%)p1.85(17.89%)d7.51(72.46%) 0.000021924 - 2.132898623
128 RY*(13)N7 s(99.96%)p0.00(0.01%)d0.00(0.04%) 0.000000027 - 35.018589046
129 RY*(14)N7 s(1.67%)p4.94(8.26%)d53.80(90.06%) 0.000002131 - 4.338871560
130 RY*(15)N7 s(8.43%)p5.35(45.11%)d5.51(46.46%) 0.000003682 - 1.082219952
131 RY*(16)N7 s(3.68%)p24.09(88.60%)d2.10(7.72%) 0.000000617 - 3.898766907
132 RY*(17)N7 s(9.78%)p5.58(54.63%)d3.64(35.59%) 0.000009894 - 1.412308285
133 RY*(18)N7 s(0.70%)p7.38(5.16%)d99.99(94.15%) 0.000000135 - 4.783934674
134 RY*(19)N7 s(1.53%)p39.10(59.74%)d25.34(38.73%) 0.000001641 - 2.999170780
135 RY*(20)N7 s(1.51%)p4.22(6.39%)d60.88(92.10%) 0.000000334 - 4.228059566
136 RY*(21)N7 s(0.68%)p99.99(91.81%)d11.08(7.51%) 0.000000038 - 3.847087251
137 RY*(22)N7 s(0.19%)p3.18(0.61%)d99.99(99.19%) 0.000000040 - 4.978792280
138 RY*(1)C8 s(8.94%)p8.15(72.89%)d2.03(18.17%) 0.002807303 - 0.906878796
139 RY*(2)C8 s(3.29%)p17.90(58.85%)d11.52(37.87%) 0.001290472 - 1.237489890
140 RY*(3)C8 s(25.23%)p2.16(54.53%)d0.80(20.24%) 0.001126435 - 1.213738878
141 RY*(4)C8 s(31.49%)p1.48(46.74%)d0.69(21.77%) 0.000445388 - 0.950704201
142 RY*(5)C8 s(0.48%)p99.99(72.37%)d56.08(27.14%) 0.000161204 - 1.212201582
143 RY*(6)C8 s(2.17%)p16.60(35.97%)d28.54(61.86%) 0.000074862 - 1.609361677
144 RY*(7)C8 s(12.60%)p4.04(50.95%)d2.89(36.45%) 0.000028446 - 1.593674536
145 RY*(8)C8 s(0.60%)p99.99(89.17%)d16.98(10.23%) 0.000002765 - 0.486910100
146 RY*(9)C8 s(0.95%)p94.41(90.11%)d9.36(8.94%) 0.000001956 - 2.414814172
147 RY*(10)C8 s(77.23%)p0.26(20.34%)d0.03(2.43%) 0.000002216 - 0.753561172
148 RY*(11)C8 s(32.32%)p1.96(63.28%)d0.14(4.39%) 0.000006613 - 0.540075753
149 RY*(12)C8 s(0.77%)p99.99(89.25%)d13.03(9.99%) 0.000000505 - 2.766053948
150 RY*(13)C8 s(0.34%)p78.57(26.68%)d99.99(72.98%) 0.000001854 - 2.551032079
151 RY*(14)C8 s(1.00%)p2.18(2.18%)d96.84(96.82%) 0.000000725 - 2.405980838
152 RY*(15)C8 s(0.47%)p99.99(98.43%)d2.33(1.10%) 0.000001520 - 2.729074308
153 RY*(16)C8 s(99.41%)p0.00(0.45%)d0.00(0.14%) 0.000000043 - 23.141207062
154 RY*(17)C8 s(0.02%)p99.99(9.23%)d99.99(90.75%) 0.000000277 - 2.804460274
155 RY*(18)C8 s(0.35%)p5.88(2.08%)d99.99(97.57%) 0.000000538 - 2.563666644
156 RY*(19)C8 s(1.04%)p9.94(10.30%)d85.54(88.66%) 0.000001257 - 2.493301860
157 RY*(20)C8 s(0.41%)p7.37(2.99%)d99.99(96.61%) 0.000006294 - 2.455523405
158 RY*(21)C8 s(0.44%)p6.72(2.99%)d99.99(96.56%) 0.000001048 - 2.699391640
159 RY*(22)C8 s(0.29%)p2.13(0.62%)d99.99(99.09%) 0.000002309 - 2.480583185
160 RY*(1)H9 s(97.05%)p0.03(2.95%) 0.000442088 - 0.613875836
161 RY*(2)H9 s(10.48%)p8.54(89.52%) 0.000153187 - 1.880049635
162 RY*(3)H9 s(3.86%)p24.89(96.14%) 0.000087689 - 1.939552012
163 RY*(4)H9 s(86.43%)p0.16(13.57%) 0.000094275 - 2.067379708
164 RY*(5)H9 s(2.23%)p43.82(97.77%) 0.000026101 - 2.748793439
165 RY*(1)H10 s(98.96%)p0.01(1.04%) 0.000994425 - 0.599999429
166 RY*(2)H10 s(37.81%)p1.64(62.19%) 0.000171105 - 2.011799543
167 RY*(3)H10 s(45.51%)p1.20(54.49%) 0.000112518 - 1.926838095
168 RY*(4)H10 s(9.50%)p9.53(90.50%) 0.000079671 - 2.054727071
169 RY*(5)H10 s(8.27%)p11.09(91.73%) 0.000027457 - 2.719159954
170 RY*(1)H11 s(97.43%)p0.03(2.57%) 0.002457633 - 0.567165795
171 RY*(2)H11 s(63.22%)p0.58(36.78%) 0.000121291 - 2.056221152
172 RY*(3)H11 s(3.33%)p29.06(96.67%) 0.000113297 - 1.843646879
173 RY*(4)H11 s(10.30%)p8.71(89.70%) 0.000077920 - 2.165576581
174 RY*(5)H11 s(25.77%)p2.88(74.23%) 0.000035950 - 2.650676617
175 RY*(1)H12 s(95.23%)p0.05(4.77%) 0.001402032 - 0.855689796
176 RY*(2)H12 s(15.16%)p5.60(84.84%) 0.000616011 - 1.988579975
177 RY*(3)H12 s(0.99%)p99.67(99.01%) 0.000237050 - 2.161389452
178 RY*(4)H12 s(83.02%)p0.20(16.98%) 0.000138975 - 2.427236253
179 RY*(5)H12 s(5.64%)p16.73(94.36%) 0.000023666 - 2.623411428
180 RY*(1)H13 s(99.12%)p0.01(0.88%) 0.001470459 - 0.774496559
181 RY*(2)H13 s(62.65%)p0.60(37.35%) 0.000220578 - 2.044703195
182 RY*(3)H13 s(8.46%)p10.83(91.54%) 0.000095918 - 2.321749027
183 RY*(4)H13 s(9.24%)p9.82(90.76%) 0.000058672 - 2.422172992
184 RY*(5)H13 s(20.56%)p3.86(79.44%) 0.000047139 - 2.549393730
185 RY*(1)H14 s(99.59%)p0.00(0.41%) 0.002435555 - 0.710357327
186 RY*(2)H14 s(61.12%)p0.64(38.88%) 0.000187604 - 2.084753178
187 RY*(3)H14 s(4.70%)p20.29(95.30%) 0.000130487 - 2.252002217
188 RY*(4)H14 s(11.44%)p7.74(88.56%) 0.000071946 - 2.390599870
189 RY*(5)H14 s(23.19%)p3.31(76.81%) 0.000045393 - 2.654848880

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1195, 1196 1.984843872 - -0.616220884
2 BD(1)C1-N7 1197, 1198 1.987818186 - -0.711089913
3 BD(1)C1-H13 1199, 1200 1.979231733 - -0.494123465
4 BD(1)C1-H14 1201, 1202 1.986179526 - -0.494696190
5 BD(1)C2-O3 1203, 1204 1.994406403 - -0.815067478
6 BD(1)C2-H5 1205, 1206 1.987544104 - -0.506467405
7 BD(1)C2-H6 1207, 1208 1.987512856 - -0.508329528
8 BD(1)O3-H4 1209, 1210 1.989212142 - -0.716761250
9 BD(1)N7-C8 1211, 1212 1.991305764 - -0.711248279
10 BD(1)N7-H12 1213, 1214 1.980627164 - -0.596321948
11 BD(1)C8-H9 1215, 1216 1.990594186 - -0.506145090
12 BD(1)C8-H10 1217, 1218 1.990726049 - -0.504250290
13 BD(1)C8-H11 1219, 1220 1.996107021 - -0.505474058
14 CR(1)C1 1221 1.999298071 - -10.055795342
15 CR(1)C2 1222 1.999229274 - -10.092717859
16 CR(1)O3 1223 1.999779470 - -18.926175910
17 CR(1)N7 1224 1.999470460 - -14.137515131
18 CR(1)C8 1225 1.999383092 - -10.053295246
19 LP(1)O3 1226 1.983828474 - -0.617683765
20 LP(2)O3 1227 1.962055226 - -0.303686272
21 LP(1)N7 1228 1.921204335 - -0.292679361
22 RY*(1)C1 1229 0.004467757 - 0.953141057
23 RY*(2)C1 1230 0.003514971 - 0.894288917
24 RY*(3)C1 1231 0.001680237 - 0.884704482
25 RY*(4)C1 1232 0.001139502 - 1.301699984
26 RY*(5)C1 1233 0.000870938 - 0.818538997
27 RY*(6)C1 1234 0.000454797 - 2.052793508
28 RY*(7)C1 1235 0.000325993 - 1.389434025
29 RY*(8)C1 1236 0.000155419 - 2.309486031
30 RY*(9)C1 1237 0.000117490 - 1.437760559
31 RY*(10)C1 1238 0.000088944 - 1.415048909
32 RY*(11)C1 1239 0.000052161 - 2.152857268
33 RY*(12)C1 1240 0.000044560 - 2.685828017
34 RY*(13)C1 1241 0.000009436 - 1.192341653
35 RY*(14)C1 1242 0.000008366 - 2.179136392
36 RY*(15)C1 1243 0.000005567 - 2.281265318
37 RY*(16)C1 1244 0.000000440 - 23.131857588
38 RY*(17)C1 1245 0.000000037 - 0.634830590
39 RY*(18)C1 1246 0.000003049 - 2.572146082
40 RY*(19)C1 1247 0.000001597 - 3.092086616
41 RY*(20)C1 1248 0.000000992 - 3.017193355
42 RY*(21)C1 1249 0.000003726 - 2.060463829
43 RY*(22)C1 1250 0.000001171 - 2.914640023
44 RY*(1)C2 1251 0.003769229 - 0.927576288
45 RY*(2)C2 1252 0.002917788 - 1.087093943
46 RY*(3)C2 1253 0.001608783 - 1.577038947
47 RY*(4)C2 1254 0.001408772 - 0.964001485
48 RY*(5)C2 1255 0.000965149 - 1.041156444
49 RY*(6)C2 1256 0.000656630 - 1.145762695
50 RY*(7)C2 1257 0.000306907 - 1.102940878
51 RY*(8)C2 1258 0.000262440 - 1.574895182
52 RY*(9)C2 1259 0.000071898 - 1.449255256
53 RY*(10)C2 1260 0.000039376 - 1.470322429
54 RY*(11)C2 1261 0.000000098 - 23.046690689
55 RY*(12)C2 1262 0.000001953 - 3.096895846
56 RY*(13)C2 1263 0.000000734 - 2.365861323
57 RY*(14)C2 1264 0.000001902 - 2.606996809
58 RY*(15)C2 1265 0.000002671 - 1.493991251
59 RY*(16)C2 1266 0.000000390 - 2.874181608
60 RY*(17)C2 1267 0.000006567 - 1.744706768
61 RY*(18)C2 1268 0.000001603 - 2.484310312
62 RY*(19)C2 1269 0.000005850 - 0.748561870
63 RY*(20)C2 1270 0.000005440 - 2.809513559
64 RY*(21)C2 1271 0.000005970 - 1.429113193
65 RY*(22)C2 1272 0.000001838 - 3.090830275
66 RY*(1)O3 1273 0.001869988 - 0.869394157
67 RY*(2)O3 1274 0.001787046 - 0.738582520
68 RY*(3)O3 1275 0.000318536 - 0.698704125
69 RY*(4)O3 1276 0.000130761 - 1.487505329
70 RY*(5)O3 1277 0.000056111 - 1.588104800
71 RY*(6)O3 1278 0.000019309 - 1.952606090
72 RY*(7)O3 1279 0.000016215 - 1.481140613
73 RY*(8)O3 1280 0.000008665 - 1.011430083
74 RY*(9)O3 1281 0.000002791 - 4.615785273
75 RY*(10)O3 1282 0.000000001 - 49.394983674
76 RY*(11)O3 1283 0.000000195 - 5.333799557
77 RY*(12)O3 1284 0.000000268 - 4.947590147
78 RY*(13)O3 1285 0.000001817 - 1.605769326
79 RY*(14)O3 1286 0.000000384 - 7.099096763
80 RY*(15)O3 1287 0.000007473 - 1.851184841
81 RY*(16)O3 1288 0.000000462 - 6.774385404
82 RY*(17)O3 1289 0.000001990 - 1.839666607
83 RY*(18)O3 1290 0.000000087 - 6.632755929
84 RY*(19)O3 1291 0.000002999 - 2.403568632
85 RY*(20)O3 1292 0.000000314 - 6.922792975
86 RY*(21)O3 1293 0.000002064 - 1.920566004
87 RY*(22)O3 1294 0.000000150 - 6.780031678
88 RY*(1)H4 1295 0.001634781 - 1.657222346
89 RY*(2)H4 1296 0.000997900 - 1.601765907
90 RY*(3)H4 1297 0.000709189 - 0.849107047
91 RY*(4)H4 1298 0.000230962 - 2.087379419
92 RY*(5)H4 1299 0.000004505 - 2.639700285
93 RY*(1)H5 1300 0.002205485 - 0.693000308
94 RY*(2)H5 1301 0.000162192 - 2.055198803
95 RY*(3)H5 1302 0.000108881 - 2.154056855
96 RY*(4)H5 1303 0.000076689 - 2.482454391
97 RY*(5)H5 1304 0.000044475 - 2.466008665
98 RY*(1)H6 1305 0.001889143 - 0.656080011
99 RY*(2)H6 1306 0.000168921 - 2.039561379
100 RY*(3)H6 1307 0.000082934 - 2.209555547
101 RY*(4)H6 1308 0.000081374 - 2.315623857
102 RY*(5)H6 1309 0.000052443 - 2.589164210
103 RY*(1)N7 1310 0.005346873 - 0.626940569
104 RY*(2)N7 1311 0.001931761 - 1.108311863
105 RY*(3)N7 1312 0.000772212 - 1.411607358
106 RY*(4)N7 1313 0.000586248 - 1.100078469
107 RY*(5)N7 1314 0.000341558 - 1.608120484
108 RY*(6)N7 1315 0.000290292 - 1.232862121
109 RY*(7)N7 1316 0.000157866 - 3.169588694
110 RY*(8)N7 1317 0.000100088 - 1.820094420
111 RY*(9)N7 1318 0.000045010 - 1.468157276
112 RY*(10)N7 1319 0.000044603 - 2.731641128
113 RY*(11)N7 1320 0.000016440 - 1.362301960
114 RY*(12)N7 1321 0.000021924 - 2.132898623
115 RY*(13)N7 1322 0.000000027 - 35.018589046
116 RY*(14)N7 1323 0.000002131 - 4.338871560
117 RY*(15)N7 1324 0.000003682 - 1.082219952
118 RY*(16)N7 1325 0.000000617 - 3.898766907
119 RY*(17)N7 1326 0.000009894 - 1.412308285
120 RY*(18)N7 1327 0.000000135 - 4.783934674
121 RY*(19)N7 1328 0.000001641 - 2.999170780
122 RY*(20)N7 1329 0.000000334 - 4.228059566
123 RY*(21)N7 1330 0.000000038 - 3.847087251
124 RY*(22)N7 1331 0.000000040 - 4.978792280
125 RY*(1)C8 1332 0.002807303 - 0.906878796
126 RY*(2)C8 1333 0.001290472 - 1.237489890
127 RY*(3)C8 1334 0.001126435 - 1.213738878
128 RY*(4)C8 1335 0.000445388 - 0.950704201
129 RY*(5)C8 1336 0.000161204 - 1.212201582
130 RY*(6)C8 1337 0.000074862 - 1.609361677
131 RY*(7)C8 1338 0.000028446 - 1.593674536
132 RY*(8)C8 1339 0.000002765 - 0.486910100
133 RY*(9)C8 1340 0.000001956 - 2.414814172
134 RY*(10)C8 1341 0.000002216 - 0.753561172
135 RY*(11)C8 1342 0.000006613 - 0.540075753
136 RY*(12)C8 1343 0.000000505 - 2.766053948
137 RY*(13)C8 1344 0.000001854 - 2.551032079
138 RY*(14)C8 1345 0.000000725 - 2.405980838
139 RY*(15)C8 1346 0.000001520 - 2.729074308
140 RY*(16)C8 1347 0.000000043 - 23.141207062
141 RY*(17)C8 1348 0.000000277 - 2.804460274
142 RY*(18)C8 1349 0.000000538 - 2.563666644
143 RY*(19)C8 1350 0.000001257 - 2.493301860
144 RY*(20)C8 1351 0.000006294 - 2.455523405
145 RY*(21)C8 1352 0.000001048 - 2.699391640
146 RY*(22)C8 1353 0.000002309 - 2.480583185
147 RY*(1)H9 1354 0.000442088 - 0.613875836
148 RY*(2)H9 1355 0.000153187 - 1.880049635
149 RY*(3)H9 1356 0.000087689 - 1.939552012
150 RY*(4)H9 1357 0.000094275 - 2.067379708
151 RY*(5)H9 1358 0.000026101 - 2.748793439
152 RY*(1)H10 1359 0.000994425 - 0.599999429
153 RY*(2)H10 1360 0.000171105 - 2.011799543
154 RY*(3)H10 1361 0.000112518 - 1.926838095
155 RY*(4)H10 1362 0.000079671 - 2.054727071
156 RY*(5)H10 1363 0.000027457 - 2.719159954
157 RY*(1)H11 1364 0.002457633 - 0.567165795
158 RY*(2)H11 1365 0.000121291 - 2.056221152
159 RY*(3)H11 1366 0.000113297 - 1.843646879
160 RY*(4)H11 1367 0.000077920 - 2.165576581
161 RY*(5)H11 1368 0.000035950 - 2.650676617
162 RY*(1)H12 1369 0.001402032 - 0.855689796
163 RY*(2)H12 1370 0.000616011 - 1.988579975
164 RY*(3)H12 1371 0.000237050 - 2.161389452
165 RY*(4)H12 1372 0.000138975 - 2.427236253
166 RY*(5)H12 1373 0.000023666 - 2.623411428
167 RY*(1)H13 1374 0.001470459 - 0.774496559
168 RY*(2)H13 1375 0.000220578 - 2.044703195
169 RY*(3)H13 1376 0.000095918 - 2.321749027
170 RY*(4)H13 1377 0.000058672 - 2.422172992
171 RY*(5)H13 1378 0.000047139 - 2.549393730
172 RY*(1)H14 1379 0.002435555 - 0.710357327
173 RY*(2)H14 1380 0.000187604 - 2.084753178
174 RY*(3)H14 1381 0.000130487 - 2.252002217
175 RY*(4)H14 1382 0.000071946 - 2.390599870
176 RY*(5)H14 1383 0.000045393 - 2.654848880
177 BD*(1)C1-C2 0.017723693 - 0.386851584
178 BD*(1)C1-N7 0.011394781 - 0.364967382
179 BD*(1)C1-H13 0.019668397 - 0.395971767
180 BD*(1)C1-H14 0.033909233 - 0.385537013
181 BD*(1)C2-O3 0.010059560 - 0.281143699
182 BD*(1)C2-H5 0.026653406 - 0.380405059
183 BD*(1)C2-H6 0.029780002 - 0.367908825
184 BD*(1)O3-H4 0.004753576 - 0.432271417
185 BD*(1)N7-C8 0.005260256 - 0.363097020
186 BD*(1)N7-H12 0.016606458 - 0.415101450
187 BD*(1)C8-H9 0.007043825 - 0.398998915
188 BD*(1)C8-H10 0.013589430 - 0.395119796
189 BD*(1)C8-H11 0.027719786 - 0.382083340

Quote

At the touch of love, everyone becomes a poet. -- Plato