WebMO Job Summary

324305: C4H4N2F(+1) 1-protonated 4-fluoropyrimidine, 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 C4H4FN2(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -364.024340159 Hartree
Dipole Moment 6.4728 Debye
Server class (325713)
CPU time 283.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.9922517 0.19988000165
b 2.7014958 0.09011220022
c 1.8620328 0.06211072862

Partial Charges

Atom Symbol Charge
1 C 0.218482  
2 N -0.187090  
3 C 0.022538  
4 C 0.057476  
5 C 0.516253  
6 N -0.291391  
7 F -0.222536  
8 H 0.176832  
9 H 0.190026  
10 H 0.322536  
11 H 0.196873  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -24.91009
2 - 2 - -14.63402
3 - 2 - -14.55064
4 - 2 - -10.53668
5 - 2 - -10.49863
6 - 2 - -10.47554
7 - 2 - -10.41988
8 - 2 - -1.46535
9 - 2 - -1.2635
10 - 2 - -1.16101
11 - 2 - -1.04483
12 - 2 - -0.92557
13 - 2 - -0.91007
14 - 2 - -0.82588
15 - 2 - -0.79265
16 - 2 - -0.78094
17 - 2 - -0.71181
18 - 2 - -0.7005
19 - 2 - -0.68306
20 - 2 - -0.66526
21 - 2 - -0.66072
22 - 2 - -0.6129
23 - 2 - -0.55687
24 - 2 - -0.51925
25 - 2 - -0.51522
26 - 0 - -0.28405
27 - 0 - -0.26629
28 - 0 - -0.17994
29 - 0 - -0.13339
30 - 0 - -0.12907
31 - 0 - -0.11398
32 - 0 - -0.11379
33 - 0 - -0.09868
34 - 0 - -0.09474
35 - 0 - -0.08063
36 - 0 - -0.06113
37 - 0 - -0.05748
38 - 0 - -0.04805
39 - 0 - -0.04167
40 - 0 - -0.02736
41 - 0 - -0.01987
42 - 0 - -0.01464
43 - 0 - -0.00072
44 - 0 - 0.00189
45 - 0 - 0.01553
46 - 0 - 0.02592
47 - 0 - 0.02722
48 - 0 - 0.03569
49 - 0 - 0.0456
50 - 0 - 0.0482
51 - 0 - 0.06598
52 - 0 - 0.07478
53 - 0 - 0.08057
54 - 0 - 0.08349
55 - 0 - 0.09493
56 - 0 - 0.10641
57 - 0 - 0.1114
58 - 0 - 0.11915
59 - 0 - 0.14111
60 - 0 - 0.14681
61 - 0 - 0.15593
62 - 0 - 0.18254
63 - 0 - 0.21362
64 - 0 - 0.22776
65 - 0 - 0.25681
66 - 0 - 0.26261
67 - 0 - 0.2666
68 - 0 - 0.28762
69 - 0 - 0.32386
70 - 0 - 0.33055
71 - 0 - 0.34021
72 - 0 - 0.35442
73 - 0 - 0.37322
74 - 0 - 0.37998
75 - 0 - 0.38364
76 - 0 - 0.4087
77 - 0 - 0.42379
78 - 0 - 0.4426
79 - 0 - 0.4542
80 - 0 - 0.4771
81 - 0 - 0.50089
82 - 0 - 0.51073
83 - 0 - 0.52138
84 - 0 - 0.55191
85 - 0 - 0.56636
86 - 0 - 0.58375
87 - 0 - 0.58615
88 - 0 - 0.59599
89 - 0 - 0.61367
90 - 0 - 0.62517
91 - 0 - 0.62528
92 - 0 - 0.65373
93 - 0 - 0.65811
94 - 0 - 0.67865
95 - 0 - 0.71057
96 - 0 - 0.71089
97 - 0 - 0.74327
98 - 0 - 0.75488
99 - 0 - 0.81069
100 - 0 - 0.8409
101 - 0 - 0.8808
102 - 0 - 0.94429
103 - 0 - 0.97137
104 - 0 - 1.00176
105 - 0 - 1.03938
106 - 0 - 1.09222
107 - 0 - 1.09714
108 - 0 - 1.10219
109 - 0 - 1.13379
110 - 0 - 1.16113
111 - 0 - 1.1626
112 - 0 - 1.18377
113 - 0 - 1.19701
114 - 0 - 1.22116
115 - 0 - 1.23556
116 - 0 - 1.26185
117 - 0 - 1.2748
118 - 0 - 1.30201
119 - 0 - 1.31833
120 - 0 - 1.36431
121 - 0 - 1.4365
122 - 0 - 1.45697
123 - 0 - 1.49742
124 - 0 - 1.51082
125 - 0 - 1.54583
126 - 0 - 1.61461
127 - 0 - 1.63231
128 - 0 - 1.70881
129 - 0 - 1.71494
130 - 0 - 1.72894
131 - 0 - 1.80297
132 - 0 - 1.8667
133 - 0 - 1.87057
134 - 0 - 1.92116
135 - 0 - 1.98385
136 - 0 - 2.06516
137 - 0 - 2.158
138 - 0 - 2.17695
139 - 0 - 2.21149
140 - 0 - 2.31611
141 - 0 - 2.37236
142 - 0 - 2.38523
143 - 0 - 2.47167
144 - 0 - 2.53057
145 - 0 - 2.53366
146 - 0 - 2.56295
147 - 0 - 2.57508
148 - 0 - 2.60269
149 - 0 - 2.61312
150 - 0 - 2.61923
151 - 0 - 2.68737
152 - 0 - 2.73308
153 - 0 - 2.78245
154 - 0 - 2.8852
155 - 0 - 2.8915
156 - 0 - 2.92046
157 - 0 - 2.95548
158 - 0 - 3.00363
159 - 0 - 3.03484
160 - 0 - 3.04758
161 - 0 - 3.07641
162 - 0 - 3.14075
163 - 0 - 3.18245
164 - 0 - 3.1908
165 - 0 - 3.24365
166 - 0 - 3.26432
167 - 0 - 3.30097
168 - 0 - 3.32895
169 - 0 - 3.3598
170 - 0 - 3.38125
171 - 0 - 3.38439
172 - 0 - 3.41243
173 - 0 - 3.45552
174 - 0 - 3.50419
175 - 0 - 3.51857
176 - 0 - 3.5805
177 - 0 - 3.62777
178 - 0 - 3.67114
179 - 0 - 3.71496
180 - 0 - 3.72344
181 - 0 - 3.75949
182 - 0 - 3.87175
183 - 0 - 4.26268
184 - 0 - 4.30661
185 - 0 - 4.54454
186 - 0 - 4.68096
187 - 0 - 4.71044
188 - 0 - 4.72699
189 - 0 - 4.82242
190 - 0 - 4.86756
191 - 0 - 4.87572
192 - 0 - 4.89104
193 - 0 - 5.048
194 - 0 - 5.13701
195 - 0 - 5.21301
196 - 0 - 5.33518
197 - 0 - 5.49239
198 - 0 - 5.55773
199 - 0 - 6.11025
200 - 0 - 6.24419
201 - 0 - 6.6546
202 - 0 - 8.88355
203 - 0 - 8.93256
204 - 0 - 9.0671
205 - 0 - 9.34078
206 - 0 - 9.53291
207 - 0 - 23.62462
208 - 0 - 23.79686
209 - 0 - 23.81201
210 - 0 - 23.87245
211 - 0 - 35.3518
212 - 0 - 35.4604
213 - 0 - 66.64183
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.36714  
2 N -0.47688  
3 C 0.13925  
4 C -0.27639  
5 C 0.72317  
6 N -0.43989  
7 F -0.26122  
8 H 0.27905  
9 H 0.25561  
10 H 0.45203  
11 H 0.23814  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999372267 - -10.369863899
2 C1 Val(2S) 0.892368860 - -0.421017246
3 C1 Ryd(3S) 0.002885618 - 0.583592629
4 C1 Ryd(4S) 0.000079345 - 2.244264553
5 C1 Ryd(5S) 0.000013702 - 20.274890152
6 C1 Val(2p) 1.006794568 - -0.298272770
7 C1 Ryd(4p) 0.007202408 - 0.855768449
8 C1 Ryd(3p) 0.000267017 - 0.181439350
9 C1 Ryd(5p) 0.000099216 - 2.822905069
10 C1 Val(2p) 0.906402250 - -0.271805038
11 C1 Ryd(4p) 0.009514954 - 0.806017118
12 C1 Ryd(3p) 0.000730257 - 0.176092215
13 C1 Ryd(5p) 0.000147478 - 2.700192155
14 C1 Val(2p) 0.799440775 - -0.365834951
15 C1 Ryd(4p) 0.000988137 - 0.417056914
16 C1 Ryd(3p) 0.000238603 - 0.098420975
17 C1 Ryd(5p) 0.000132513 - 2.379527777
18 C1 Ryd(3d) 0.001772974 - 2.393617444
19 C1 Ryd(4d) 0.000302246 - 2.824245650
20 C1 Ryd(3d) 0.000518366 - 1.765387342
21 C1 Ryd(4d) 0.000181432 - 2.029687871
22 C1 Ryd(3d) 0.000953559 - 1.865908938
23 C1 Ryd(4d) 0.000080652 - 2.115439265
24 C1 Ryd(3d) 0.000924647 - 2.341655505
25 C1 Ryd(4d) 0.000319494 - 2.737563949
26 C1 Ryd(3d) 0.000955724 - 2.121433828
27 C1 Ryd(4d) 0.000177454 - 2.489130025
28 N2 Cor(1S) 1.999321845 - -14.456737939
29 N2 Val(2S) 1.252043737 - -0.811154188
30 N2 Ryd(3S) 0.000615692 - 0.994389460
31 N2 Ryd(4S) 0.000231543 - 1.239869470
32 N2 Ryd(5S) 0.000000708 - 34.682808602
33 N2 Val(2p) 1.310319199 - -0.520396422
34 N2 Ryd(4p) 0.001733700 - 0.801432376
35 N2 Ryd(3p) 0.000422568 - 0.582003526
36 N2 Ryd(5p) 0.000089640 - 4.363913642
37 N2 Val(2p) 1.419517597 - -0.526878770
38 N2 Ryd(4p) 0.004253436 - 0.869433994
39 N2 Ryd(3p) 0.000203127 - 0.389585713
40 N2 Ryd(5p) 0.000035466 - 4.345537199
41 N2 Val(2p) 1.480052375 - -0.520422469
42 N2 Ryd(3p) 0.000682848 - 0.329978452
43 N2 Ryd(4p) 0.000110028 - 0.412021406
44 N2 Ryd(5p) 0.000014796 - 3.477008173
45 N2 Ryd(3d) 0.001796539 - 1.788365184
46 N2 Ryd(4d) 0.000143522 - 4.854903406
47 N2 Ryd(3d) 0.000370122 - 1.227636741
48 N2 Ryd(4d) 0.000063903 - 4.576683028
49 N2 Ryd(3d) 0.000628496 - 1.103214329
50 N2 Ryd(4d) 0.000014642 - 4.439197633
51 N2 Ryd(3d) 0.001472707 - 1.652768981
52 N2 Ryd(4d) 0.000347894 - 4.927659126
53 N2 Ryd(3d) 0.002344531 - 1.404159594
54 N2 Ryd(4d) 0.000046695 - 4.630755461
55 C3 Cor(1S) 1.999230740 - -10.339004536
56 C3 Val(2S) 0.939530074 - -0.436677570
57 C3 Ryd(3S) 0.001936202 - 0.774554748
58 C3 Ryd(4S) 0.000144390 - 2.079630396
59 C3 Ryd(5S) 0.000009462 - 20.232077334
60 C3 Val(2p) 0.966582461 - -0.289864112
61 C3 Ryd(4p) 0.005869250 - 0.808787405
62 C3 Ryd(3p) 0.000159535 - 0.177521062
63 C3 Ryd(5p) 0.000082036 - 2.979261891
64 C3 Val(2p) 1.078857179 - -0.313059662
65 C3 Ryd(4p) 0.006194501 - 0.818688289
66 C3 Ryd(3p) 0.000593262 - 0.237331698
67 C3 Ryd(5p) 0.000151266 - 2.829784532
68 C3 Val(2p) 0.854684727 - -0.367193305
69 C3 Ryd(4p) 0.001013143 - 0.375396251
70 C3 Ryd(3p) 0.000195353 - 0.173793200
71 C3 Ryd(5p) 0.000068359 - 2.350893711
72 C3 Ryd(3d) 0.000973254 - 2.095769146
73 C3 Ryd(4d) 0.000641767 - 3.066190137
74 C3 Ryd(3d) 0.000497955 - 1.557432315
75 C3 Ryd(4d) 0.000160763 - 2.265559828
76 C3 Ryd(3d) 0.000638114 - 1.565591085
77 C3 Ryd(4d) 0.000064062 - 2.319324290
78 C3 Ryd(3d) 0.000901793 - 2.195825926
79 C3 Ryd(4d) 0.000339391 - 2.963979951
80 C3 Ryd(3d) 0.001097334 - 1.930414820
81 C3 Ryd(4d) 0.000135071 - 2.698325795
82 C4 Cor(1S) 1.999046796 - -10.277909538
83 C4 Val(2S) 0.993787597 - -0.433956768
84 C4 Ryd(3S) 0.001597995 - 0.815764917
85 C4 Ryd(4S) 0.000083017 - 1.502088536
86 C4 Ryd(5S) 0.000003340 - 21.424285132
87 C4 Val(2p) 1.181853904 - -0.315566381
88 C4 Ryd(4p) 0.003856772 - 1.044024412
89 C4 Ryd(3p) 0.000252278 - 0.285477622
90 C4 Ryd(5p) 0.000083264 - 3.049805792
91 C4 Val(2p) 1.091622371 - -0.307373566
92 C4 Ryd(4p) 0.004915035 - 0.870762839
93 C4 Ryd(3p) 0.000208025 - 0.356977616
94 C4 Ryd(5p) 0.000158809 - 3.074040496
95 C4 Val(2p) 0.991440799 - -0.350879081
96 C4 Ryd(4p) 0.000498389 - 0.355503549
97 C4 Ryd(3p) 0.000129526 - 0.158245123
98 C4 Ryd(5p) 0.000052768 - 2.475111744
99 C4 Ryd(3d) 0.001079252 - 1.799446213
100 C4 Ryd(4d) 0.000533842 - 3.396831996
101 C4 Ryd(3d) 0.001184964 - 1.018175523
102 C4 Ryd(4d) 0.000041333 - 2.875369664
103 C4 Ryd(3d) 0.000457001 - 1.055610468
104 C4 Ryd(4d) 0.000076323 - 2.893463215
105 C4 Ryd(3d) 0.001249689 - 1.973514885
106 C4 Ryd(4d) 0.000337725 - 3.393707833
107 C4 Ryd(3d) 0.001814568 - 1.621298521
108 C4 Ryd(4d) 0.000029586 - 3.150891930
109 C5 Cor(1S) 1.998793606 - -10.420246053
110 C5 Val(2S) 0.793947487 - -0.385193215
111 C5 Ryd(3S) 0.001623162 - 1.406238013
112 C5 Ryd(4S) 0.000070582 - 9.212689545
113 C5 Ryd(5S) 0.000023699 - 11.879267665
114 C5 Val(2p) 0.964559750 - -0.279060767
115 C5 Ryd(4p) 0.007387736 - 1.318019927
116 C5 Ryd(3p) 0.000572460 - 0.287653794
117 C5 Ryd(5p) 0.000297049 - 1.912617804
118 C5 Val(2p) 0.674669668 - -0.280047662
119 C5 Ryd(4p) 0.010868325 - 0.989079198
120 C5 Ryd(3p) 0.000523727 - 0.408340763
121 C5 Ryd(5p) 0.000176094 - 2.453198358
122 C5 Val(2p) 0.811387083 - -0.363693106
123 C5 Ryd(4p) 0.001088068 - 0.559065681
124 C5 Ryd(3p) 0.000473049 - 0.170006468
125 C5 Ryd(5p) 0.000178009 - 2.231332223
126 C5 Ryd(3d) 0.001664611 - 2.352345856
127 C5 Ryd(4d) 0.000397063 - 2.959743808
128 C5 Ryd(3d) 0.000607235 - 1.755524224
129 C5 Ryd(4d) 0.000010365 - 2.253540136
130 C5 Ryd(3d) 0.002748703 - 1.708237098
131 C5 Ryd(4d) 0.000291485 - 2.209777533
132 C5 Ryd(3d) 0.001795099 - 2.309893304
133 C5 Ryd(4d) 0.000840502 - 3.221541556
134 C5 Ryd(3d) 0.001258599 - 2.054173154
135 C5 Ryd(4d) 0.000576463 - 2.469353016
136 N6 Cor(1S) 1.999271138 - -14.362565088
137 N6 Val(2S) 1.379457012 - -0.754575716
138 N6 Ryd(4S) 0.001367353 - 1.395916927
139 N6 Ryd(3S) 0.000298238 - 0.974006073
140 N6 Ryd(5S) 0.000001600 - 35.105556107
141 N6 Val(2p) 1.520551967 - -0.437750266
142 N6 Ryd(4p) 0.003677690 - 0.694712706
143 N6 Ryd(3p) 0.000149251 - 0.585607508
144 N6 Ryd(5p) 0.000050381 - 4.268508729
145 N6 Val(2p) 1.326993279 - -0.418865768
146 N6 Ryd(4p) 0.004475059 - 0.984684222
147 N6 Ryd(3p) 0.000298715 - 0.622646260
148 N6 Ryd(5p) 0.000070957 - 4.500353287
149 N6 Val(2p) 1.177122573 - -0.415987515
150 N6 Ryd(4p) 0.000276031 - 0.432189182
151 N6 Ryd(3p) 0.000107799 - 0.414597719
152 N6 Ryd(5p) 0.000005976 - 3.608517047
153 N6 Ryd(3d) 0.006772251 - 1.517356058
154 N6 Ryd(4d) 0.000292549 - 5.001592193
155 N6 Ryd(3d) 0.004372800 - 1.080836003
156 N6 Ryd(4d) 0.000034082 - 4.732473542
157 N6 Ryd(3d) 0.001808343 - 1.112998566
158 N6 Ryd(4d) 0.000089486 - 4.756573341
159 N6 Ryd(3d) 0.006414095 - 1.932774350
160 N6 Ryd(4d) 0.000187841 - 4.990606478
161 N6 Ryd(3d) 0.005735267 - 1.260971595
162 N6 Ryd(4d) 0.000012126 - 4.759374066
163 F7 Cor(1S) 1.999904310 - -24.637790596
164 F7 Val(2S) 1.820607879 - -1.480587090
165 F7 Ryd(3S) 0.001119523 - 0.982395634
166 F7 Ryd(4S) 0.000071158 - 1.519572607
167 F7 Ryd(5S) 0.000000122 - 66.413684688
168 F7 Val(2p) 1.959277637 - -0.624880755
169 F7 Ryd(3p) 0.002235593 - 0.457290477
170 F7 Ryd(4p) 0.000048873 - 1.304101004
171 F7 Ryd(5p) 0.000002482 - 6.160183091
172 F7 Val(2p) 1.610684330 - -0.645288829
173 F7 Ryd(3p) 0.000530818 - 0.355954632
174 F7 Ryd(4p) 0.000078527 - 1.326965026
175 F7 Ryd(5p) 0.000036830 - 6.100623041
176 F7 Val(2p) 1.860042899 - -0.624679876
177 F7 Ryd(3p) 0.000999426 - 0.319620085
178 F7 Ryd(4p) 0.000013335 - 1.083415752
179 F7 Ryd(5p) 0.000003468 - 6.067300300
180 F7 Ryd(3d) 0.001544578 - 2.656814556
181 F7 Ryd(4d) 0.000024147 - 9.274487638
182 F7 Ryd(3d) 0.000006036 - 2.019592200
183 F7 Ryd(4d) 0.000000340 - 8.817150559
184 F7 Ryd(3d) 0.001646687 - 2.233202592
185 F7 Ryd(4d) 0.000005361 - 9.032007357
186 F7 Ryd(3d) 0.001808720 - 2.708024203
187 F7 Ryd(4d) 0.000006018 - 9.271258063
188 F7 Ryd(3d) 0.000515352 - 2.256138276
189 F7 Ryd(4d) 0.000004535 - 8.990397011
190 H8 Val(1S) 0.719614417 - -0.149519867
191 H8 Ryd(2S) 0.000502806 - 0.901045734
192 H8 Ryd(3S) 0.000177575 - 1.608620064
193 H8 Ryd(2p) 0.000323245 - 2.631974595
194 H8 Ryd(2p) 0.000119126 - 2.441399103
195 H8 Ryd(2p) 0.000211500 - 1.743603040
196 H9 Val(1S) 0.743366136 - -0.182576159
197 H9 Ryd(2S) 0.000264597 - 0.940163419
198 H9 Ryd(3S) 0.000159063 - 1.553642965
199 H9 Ryd(2p) 0.000284003 - 2.556285757
200 H9 Ryd(2p) 0.000155301 - 2.455437847
201 H9 Ryd(2p) 0.000159242 - 1.679202951
202 H10 Val(1S) 0.546297371 - -0.145500545
203 H10 Ryd(3S) 0.000406102 - 1.453304385
204 H10 Ryd(2S) 0.000274304 - 1.320350075
205 H10 Ryd(2p) 0.000159981 - 2.294404255
206 H10 Ryd(2p) 0.000315450 - 2.658459357
207 H10 Ryd(2p) 0.000517386 - 1.669193937
208 H11 Val(1S) 0.760931498 - -0.191296277
209 H11 Ryd(2S) 0.000247945 - 1.158683491
210 H11 Ryd(3S) 0.000115220 - 1.327030707
211 H11 Ryd(2p) 0.000360252 - 2.624029376
212 H11 Ryd(2p) 0.000088268 - 2.397352035
213 H11 Ryd(2p) 0.000118404 - 1.663423036

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(31.38%)p2.18(68.48%)d0.00(0.14%) 0.754575201 - -0.275929467
2 BD(1)N2(C1) 2s(35.87%)p1.78(63.98%)d0.00(0.15%) 1.276154900 - -0.610902871
3 BD(2)C1(N2) 1s(0.00%)p1.00(99.89%)d0.00(0.11%) 0.799688283 - -0.364017718
4 BD(2)N2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.480431235 - -0.520130427
5 BD(1)C1(N6) 1s(35.01%)p1.85(64.87%)d0.00(0.12%) 0.819725961 - -0.264696018
6 BD(1)N6(C1) 6s(35.79%)p1.78(63.77%)d0.01(0.44%) 1.174219692 - -0.512856567
7 BD(1)C1(H11) 1s(33.72%)p1.96(66.21%)d0.00(0.08%) 1.242105823 - -0.413654705
8 BD(1)H11(C1) 11s(99.95%)p0.00(0.05%) 0.761298461 - -0.188943965
9 BD(1)N2(C3) 2s(36.57%)p1.73(63.29%)d0.00(0.15%) 1.259672133 - -0.607572317
10 BD(1)C3(N2) 3s(28.48%)p2.51(71.38%)d0.01(0.14%) 0.747903371 - -0.272998910
11 BD(1)N2(H10) 2s(27.38%)p2.65(72.53%)d0.00(0.09%) 1.453772607 - -0.629371413
12 BD(1)H10(N2) 10s(99.95%)p0.00(0.05%) 0.546554117 - -0.140314913
13 BD(1)C3(C4) 3s(39.13%)p1.55(60.76%)d0.00(0.11%) 0.999391059 - -0.326144179
14 BD(1)C4(C3) 4s(34.95%)p1.86(64.89%)d0.00(0.16%) 0.991438406 - -0.312262831
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.855490654 - -0.368291624
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.993196237 - -0.351046030
17 BD(1)C3(H9) 3s(32.39%)p2.09(67.55%)d0.00(0.06%) 1.247182782 - -0.411805824
18 BD(1)H9(C3) 9s(99.95%)p0.00(0.05%) 0.743734371 - -0.180636116
19 BD(1)C4(C5) 4s(32.46%)p2.08(67.37%)d0.01(0.17%) 1.018918784 - -0.332343642
20 BD(1)C5(C4) 5s(41.11%)p1.43(58.84%)d0.00(0.05%) 1.003443097 - -0.339800304
21 BD(1)C4(H8) 4s(32.46%)p2.08(67.50%)d0.00(0.04%) 1.265115304 - -0.390849260
22 BD(1)H8(C4) 8s(99.96%)p0.00(0.04%) 0.719955667 - -0.147140189
23 BD(1)C5(N6) 5s(34.17%)p1.92(65.75%)d0.00(0.08%) 0.831536366 - -0.271220809
24 BD(1)N6(C5) 6s(34.03%)p1.93(65.55%)d0.01(0.42%) 1.188538318 - -0.515689467
25 BD(2)C5(N6) 5s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.812649799 - -0.364234944
26 BD(2)N6(C5) 6s(0.00%)p1.00(99.49%)d0.01(0.51%) 1.183217252 - -0.418123584
27 BD(1)C5(F7) 5s(24.40%)p3.09(75.35%)d0.01(0.26%) 0.603850340 - -0.303333126
28 BD(1)F7(C5) 7s(30.98%)p2.22(68.88%)d0.00(0.14%) 1.444951204 - -0.888222907
29 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999371084 - -10.370168209
30 CR(1)N2 s(100.00%)p0.00(0.00%) 1.999321687 - -14.457276939
31 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999232216 - -10.339251659
32 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999047518 - -10.278312175
33 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998807562 - -10.420295130
34 CR(1)N6 s(100.00%)p0.00(0.00%) 1.999269778 - -14.362874727
35 CR(1)F7 s(100.00%)p0.00(0.00%) 1.999903968 - -24.638509353
36 LP(1)N6 s(30.08%)p2.31(69.50%)d0.01(0.42%) 1.886417075 - -0.573181908
37 LP(1)F7 s(69.02%)p0.45(30.97%)d0.00(0.01%) 1.989206178 - -1.237180304
38 LP(2)F7 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.960862995 - -0.626924896
39 LP(3)F7 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.861610669 - -0.626235118
40 RY*(1)C1 s(0.12%)p99.99(92.57%)d60.39(7.31%) 0.007263549 - 1.028601117
41 RY*(2)C1 s(0.51%)p99.99(92.08%)d14.42(7.41%) 0.005196712 - 0.935262740
42 RY*(3)C1 s(0.00%)p1.00(32.78%)d2.05(67.22%) 0.001953796 - 1.563077657
43 RY*(4)C1 s(1.75%)p30.12(52.62%)d26.13(45.64%) 0.000993516 - 1.317605518
44 RY*(5)C1 s(0.00%)p1.00(38.16%)d1.62(61.84%) 0.000837571 - 0.604166431
45 RY*(6)C1 s(62.31%)p0.23(14.36%)d0.37(23.33%) 0.000598307 - 0.904952880
46 RY*(7)C1 s(21.80%)p1.39(30.34%)d2.19(47.85%) 0.000215945 - 2.780480613
47 RY*(8)C1 s(16.59%)p0.89(14.69%)d4.14(68.72%) 0.000104548 - 1.505218305
48 RY*(9)C1 s(6.38%)p3.19(20.39%)d11.47(73.22%) 0.000068124 - 1.907568597
49 RY*(10)C1 s(0.00%)p1.00(21.39%)d3.68(78.61%) 0.000054389 - 1.878906952
50 RY*(11)C1 s(12.55%)p1.63(20.51%)d5.33(66.94%) 0.000049053 - 3.193622113
51 RY*(12)C1 s(3.71%)p6.42(23.79%)d19.55(72.50%) 0.000016229 - 2.962667766
52 RY*(13)C1 s(7.83%)p8.76(68.58%)d3.01(23.59%) 0.000023632 - 2.741776249
53 RY*(14)C1 s(69.62%)p0.10(6.66%)d0.34(23.72%) 0.000006341 - 2.874947685
54 RY*(15)C1 s(0.00%)p1.00(5.92%)d15.89(94.08%) 0.000000000 - 2.000306582
55 RY*(16)C1 s(0.00%)p1.00(2.72%)d35.78(97.28%) -0.000000000 - 2.038596824
56 RY*(17)C1 s(0.17%)p99.99(64.84%)d99.99(34.99%) 0.000005015 - 0.862721905
57 RY*(18)C1 s(5.23%)p16.82(87.93%)d1.31(6.85%) 0.000007457 - 2.619823058
58 RY*(19)C1 s(0.00%)p1.00(99.20%)d0.01(0.80%) 0.000000000 - 0.086866247
59 RY*(20)C1 s(0.00%)p1.00(99.94%)d0.00(0.06%) -0.000000000 - 2.497691156
60 RY*(21)C1 s(90.80%)p0.03(2.88%)d0.07(6.32%) 0.000001685 - 16.881060195
61 RY*(22)C1 s(0.50%)p16.30(8.21%)d99.99(91.29%) 0.000002295 - 2.999988795
62 RY*(1)N2 s(0.91%)p99.99(91.32%)d8.55(7.77%) 0.003503050 - 1.252737142
63 RY*(2)N2 s(0.00%)p1.00(60.86%)d0.64(39.14%) 0.001105031 - 0.542971946
64 RY*(3)N2 s(4.90%)p15.92(78.00%)d3.49(17.10%) 0.000838890 - 1.056471240
65 RY*(4)N2 s(19.90%)p1.66(32.99%)d2.37(47.11%) 0.000667552 - 1.445652815
66 RY*(5)N2 s(1.01%)p68.89(69.45%)d29.30(29.54%) 0.000446023 - 2.079260033
67 RY*(6)N2 s(0.00%)p1.00(3.16%)d30.63(96.84%) 0.000396072 - 2.077850426
68 RY*(7)N2 s(26.39%)p0.70(18.55%)d2.09(55.06%) 0.000323941 - 1.443749123
69 RY*(8)N2 s(19.49%)p0.05(1.02%)d4.08(79.49%) 0.000113869 - 1.654698703
70 RY*(9)N2 s(67.52%)p0.26(17.61%)d0.22(14.86%) 0.000062829 - 1.571883610
71 RY*(10)N2 s(0.61%)p63.90(38.80%)d99.78(60.59%) 0.000035575 - 2.371684818
72 RY*(11)N2 s(0.00%)p1.00(98.94%)d0.01(1.06%) 0.000000694 - 0.449396314
73 RY*(12)N2 s(0.00%)p1.00(99.70%)d0.00(0.30%) 0.000000421 - 3.484046842
74 RY*(13)N2 s(99.69%)p0.00(0.13%)d0.00(0.18%) 0.000000066 - 34.594447410
75 RY*(14)N2 s(0.02%)p99.99(28.20%)d99.99(71.78%) 0.000000866 - 3.728178886
76 RY*(15)N2 s(40.02%)p1.36(54.38%)d0.14(5.60%) 0.000006537 - 0.869524588
77 RY*(16)N2 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000000036 - 3.507981665
78 RY*(17)N2 s(0.00%)p1.00(36.20%)d1.76(63.80%) 0.000003206 - 0.988310651
79 RY*(18)N2 s(0.00%)p1.00(0.83%)d99.99(99.17%) 0.000000514 - 4.514889877
80 RY*(19)N2 s(10.26%)p8.46(86.85%)d0.28(2.88%) 0.000002521 - 3.566411375
81 RY*(20)N2 s(5.64%)p1.51(8.53%)d15.21(85.83%) 0.000009838 - 4.114690686
82 RY*(21)N2 s(3.46%)p21.32(73.68%)d6.62(22.86%) 0.000006731 - 3.101780882
83 RY*(22)N2 s(0.36%)p1.93(0.69%)d99.99(98.96%) 0.000000532 - 4.666370647
84 RY*(1)C3 s(0.15%)p99.99(89.64%)d67.05(10.21%) 0.005713282 - 1.064599076
85 RY*(2)C3 s(1.19%)p81.99(97.75%)d0.88(1.05%) 0.002472701 - 1.119908739
86 RY*(3)C3 s(0.00%)p1.00(55.99%)d0.79(44.01%) 0.001463989 - 1.260476606
87 RY*(4)C3 s(24.80%)p1.40(34.69%)d1.63(40.51%) 0.000644781 - 1.117208204
88 RY*(5)C3 s(18.97%)p2.21(41.86%)d2.07(39.17%) 0.000467474 - 1.491208648
89 RY*(6)C3 s(0.00%)p1.00(16.52%)d5.05(83.48%) 0.000327288 - 0.661261692
90 RY*(7)C3 s(41.74%)p0.51(21.10%)d0.89(37.16%) 0.000112945 - 4.392893384
91 RY*(8)C3 s(51.36%)p0.24(12.22%)d0.71(36.43%) 0.000120902 - 1.396405551
92 RY*(9)C3 s(3.49%)p4.25(14.82%)d23.44(81.70%) 0.000074592 - 2.031683128
93 RY*(10)C3 s(2.64%)p7.80(20.60%)d29.08(76.76%) 0.000064667 - 2.134014973
94 RY*(11)C3 s(0.00%)p1.00(33.45%)d1.99(66.55%) 0.000040546 - 1.920857640
95 RY*(12)C3 s(11.17%)p2.84(31.73%)d5.11(57.10%) 0.000022369 - 2.329338320
96 RY*(13)C3 s(7.16%)p11.32(81.06%)d1.64(11.78%) 0.000005446 - 2.759713744
97 RY*(14)C3 s(9.62%)p6.46(62.16%)d2.93(28.22%) 0.000005934 - 2.342164771
98 RY*(15)C3 s(0.00%)p1.00(10.39%)d8.62(89.61%) 0.000000000 - 1.699122880
99 RY*(16)C3 s(0.00%)p1.00(1.85%)d52.95(98.15%) -0.000000000 - 2.113948915
100 RY*(17)C3 s(96.63%)p0.01(0.55%)d0.03(2.82%) 0.000001899 - 17.272680931
101 RY*(18)C3 s(0.00%)p1.00(87.45%)d0.14(12.55%) 0.000000000 - 0.444205272
102 RY*(19)C3 s(30.38%)p0.19(5.72%)d2.10(63.90%) 0.000007491 - 2.730649179
103 RY*(20)C3 s(0.03%)p99.99(82.14%)d99.99(17.83%) 0.000003718 - 0.544990385
104 RY*(21)C3 s(0.00%)p1.00(94.43%)d0.06(5.57%) 0.000000000 - 2.509215995
105 RY*(22)C3 s(0.67%)p6.36(4.28%)d99.99(95.04%) 0.000001339 - 3.132278789
106 RY*(1)C4 s(0.55%)p99.99(88.47%)d19.88(10.97%) 0.003956352 - 1.314884802
107 RY*(2)C4 s(0.38%)p99.99(94.30%)d14.10(5.32%) 0.002360397 - 0.772112485
108 RY*(3)C4 s(50.46%)p0.14(7.26%)d0.84(42.28%) 0.000827780 - 1.508276996
109 RY*(4)C4 s(0.00%)p1.00(6.87%)d13.55(93.13%) 0.000335272 - 0.852004036
110 RY*(5)C4 s(25.87%)p1.20(30.95%)d1.67(43.18%) 0.000277954 - 1.686185682
111 RY*(6)C4 s(11.27%)p4.66(52.51%)d3.21(36.22%) 0.000252591 - 2.026749794
112 RY*(7)C4 s(0.00%)p1.00(78.17%)d0.28(21.83%) 0.000219643 - 0.811111769
113 RY*(8)C4 s(28.19%)p1.71(48.17%)d0.84(23.64%) 0.000126198 - 1.909228886
114 RY*(9)C4 s(0.00%)p1.00(23.65%)d3.23(76.35%) 0.000129952 - 1.526454816
115 RY*(10)C4 s(8.88%)p2.75(24.43%)d7.51(66.69%) 0.000096680 - 1.432246067
116 RY*(11)C4 s(12.39%)p5.56(68.96%)d1.50(18.64%) 0.000041407 - 1.476232324
117 RY*(12)C4 s(3.45%)p8.17(28.19%)d19.81(68.36%) 0.000022530 - 2.762158246
118 RY*(13)C4 s(9.49%)p1.92(18.18%)d7.62(72.33%) 0.000021498 - 3.308519148
119 RY*(14)C4 s(97.97%)p0.00(0.41%)d0.02(1.62%) 0.000001056 - 20.930360400
120 RY*(15)C4 s(39.15%)p0.85(33.45%)d0.70(27.40%) 0.000003139 - 2.319032499
121 RY*(16)C4 s(0.00%)p1.00(32.30%)d2.10(67.70%) 0.000000000 - 1.630433811
122 RY*(17)C4 s(0.00%)p1.00(52.94%)d0.89(47.06%) -0.000000000 - 1.367208870
123 RY*(18)C4 s(0.00%)p1.00(6.35%)d14.76(93.65%) 0.000000000 - 2.091553246
124 RY*(19)C4 s(6.08%)p5.01(30.47%)d10.44(63.45%) 0.000002720 - 1.925352254
125 RY*(20)C4 s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.000000000 - 2.552879686
126 RY*(21)C4 s(5.46%)p10.58(57.77%)d6.73(36.77%) 0.000001829 - 1.260710968
127 RY*(22)C4 s(0.55%)p30.61(16.71%)d99.99(82.74%) 0.000001722 - 3.105829842
128 RY*(1)C5 s(4.80%)p19.72(94.68%)d0.11(0.52%) 0.009184822 - 1.024852568
129 RY*(2)C5 s(0.77%)p99.99(80.06%)d24.82(19.16%) 0.007669073 - 1.422719934
130 RY*(3)C5 s(0.00%)p1.00(9.45%)d9.59(90.55%) 0.003225599 - 1.225609437
131 RY*(4)C5 s(24.61%)p0.93(22.90%)d2.13(52.49%) 0.002483409 - 1.587878858
132 RY*(5)C5 s(0.21%)p99.99(30.62%)d99.99(69.17%) 0.001551369 - 2.028306439
133 RY*(6)C5 s(0.00%)p1.00(10.89%)d8.18(89.11%) 0.000847354 - 1.802053296
134 RY*(7)C5 s(6.82%)p2.35(16.01%)d11.31(77.17%) 0.000754530 - 1.518769708
135 RY*(8)C5 s(5.60%)p2.94(16.48%)d13.92(77.92%) 0.000286070 - 3.142158594
136 RY*(9)C5 s(54.96%)p0.20(11.05%)d0.62(33.98%) 0.000269577 - 1.660712752
137 RY*(10)C5 s(11.16%)p3.68(41.10%)d4.28(47.74%) 0.000132750 - 1.501000655
138 RY*(11)C5 s(0.00%)p1.00(59.96%)d0.67(40.04%) 0.000061245 - 1.240405418
139 RY*(12)C5 s(2.28%)p18.93(43.11%)d23.99(54.62%) 0.000013766 - 1.969105380
140 RY*(13)C5 s(11.26%)p5.34(60.13%)d2.54(28.61%) 0.000015406 - 3.372731769
141 RY*(14)C5 s(0.70%)p61.64(42.90%)d81.04(56.40%) 0.000018358 - 1.842061902
142 RY*(15)C5 s(16.72%)p4.02(67.24%)d0.96(16.04%) 0.000017558 - 4.758827537
143 RY*(16)C5 s(0.00%)p1.00(0.18%)d99.99(99.82%) 0.000000000 - 2.032866212
144 RY*(17)C5 s(0.00%)p1.00(97.42%)d0.03(2.58%) -0.000000000 - 2.127457728
145 RY*(18)C5 s(0.00%)p1.00(31.75%)d2.15(68.25%) 0.000000000 - 1.942003953
146 RY*(19)C5 s(61.51%)p0.52(32.26%)d0.10(6.23%) 0.000003962 - 6.958397337
147 RY*(20)C5 s(0.00%)p1.00(90.52%)d0.10(9.48%) -0.000000000 - 0.517629158
148 RY*(21)C5 s(92.93%)p0.06(5.33%)d0.02(1.74%) 0.000005864 - 9.239015290
149 RY*(22)C5 s(5.99%)p6.04(36.18%)d9.65(57.83%) 0.000001803 - 3.177718709
150 RY*(1)N6 s(2.11%)p41.55(87.85%)d4.75(10.04%) 0.004533776 - 0.826593545
151 RY*(2)N6 s(0.27%)p99.99(81.83%)d66.45(17.90%) 0.001566462 - 0.998469746
152 RY*(3)N6 s(48.59%)p0.66(31.85%)d0.40(19.57%) 0.000645428 - 1.827905901
153 RY*(4)N6 s(22.90%)p0.94(21.45%)d2.43(55.65%) 0.000444098 - 1.574859079
154 RY*(5)N6 s(0.00%)p1.00(21.78%)d3.59(78.22%) 0.000262479 - 1.365384570
155 RY*(6)N6 s(0.00%)p1.00(84.38%)d0.19(15.62%) 0.000202824 - 0.751441217
156 RY*(7)N6 s(7.56%)p4.83(36.48%)d7.40(55.96%) 0.000158866 - 2.589946839
157 RY*(8)N6 s(0.00%)p1.00(10.35%)d8.67(89.65%) 0.000134535 - 3.641605203
158 RY*(9)N6 s(36.43%)p0.79(28.92%)d0.95(34.64%) 0.000135656 - 1.037560082
159 RY*(10)N6 s(17.76%)p2.80(49.71%)d1.83(32.52%) 0.000077291 - 1.390633208
160 RY*(11)N6 s(11.82%)p2.62(30.97%)d4.84(57.20%) 0.000035876 - 2.027032046
161 RY*(12)N6 s(3.82%)p22.20(84.76%)d2.99(11.42%) 0.000010510 - 4.098053771
162 RY*(13)N6 s(2.54%)p33.66(85.58%)d4.67(11.87%) 0.000008222 - 3.375570560
163 RY*(14)N6 s(2.88%)p9.67(27.86%)d24.03(69.26%) 0.000004446 - 3.373795728
164 RY*(15)N6 s(99.55%)p0.00(0.24%)d0.00(0.21%) 0.000000123 - 34.992604715
165 RY*(16)N6 s(0.00%)p1.00(3.05%)d31.83(96.95%) -0.000000000 - 3.618849273
166 RY*(17)N6 s(0.00%)p1.00(14.68%)d5.81(85.32%) 0.000000000 - 1.926712896
167 RY*(18)N6 s(0.00%)p1.00(67.00%)d0.49(33.00%) -0.000000000 - 1.230863322
168 RY*(19)N6 s(41.85%)p0.27(11.41%)d1.12(46.73%) 0.000008085 - 1.650209949
169 RY*(20)N6 s(1.84%)p11.59(21.33%)d41.72(76.82%) 0.000002437 - 4.076154441
170 RY*(21)N6 s(0.00%)p1.00(99.28%)d0.01(0.72%) 0.000000000 - 3.605464989
171 RY*(22)N6 s(0.16%)p5.68(0.91%)d99.99(98.93%) 0.000000631 - 4.746122782
172 RY*(1)F7 s(5.61%)p16.60(93.10%)d0.23(1.29%) 0.002298371 - 0.555487591
173 RY*(2)F7 s(0.00%)p1.00(89.81%)d0.11(10.19%) 0.001095698 - 0.572101241
174 RY*(3)F7 s(88.71%)p0.09(8.17%)d0.04(3.13%) 0.000837406 - 1.054437833
175 RY*(4)F7 s(0.66%)p99.99(97.63%)d2.60(1.71%) 0.000326633 - 0.297324261
176 RY*(5)F7 s(1.92%)p12.79(24.53%)d38.35(73.55%) 0.000060985 - 2.608693738
177 RY*(6)F7 s(2.73%)p34.31(93.76%)d1.28(3.51%) 0.000017253 - 1.346716625
178 RY*(7)F7 s(99.88%)p0.00(0.10%)d0.00(0.01%) 0.000000034 - 66.397486332
179 RY*(8)F7 s(96.05%)p0.03(2.89%)d0.01(1.05%) 0.000004558 - 1.513260905
180 RY*(9)F7 s(0.18%)p99.99(93.94%)d33.40(5.88%) 0.000008689 - 5.736398529
181 RY*(10)F7 s(1.59%)p50.18(79.58%)d11.87(18.83%) 0.000006456 - 1.832068936
182 RY*(11)F7 s(0.00%)p1.00(100.00%) 0.000006981 - 1.020803281
183 RY*(12)F7 s(0.00%)p1.00(100.00%) 0.000000135 - 6.062923500
184 RY*(13)F7 s(0.01%)p99.99(99.52%)d46.51(0.47%) 0.000000214 - 6.126438838
185 RY*(14)F7 s(0.03%)p78.28(2.04%)d99.99(97.93%) 0.000001329 - 9.035303589
186 RY*(15)F7 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000003565 - 2.018453348
187 RY*(16)F7 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000172 - 8.816506921
188 RY*(17)F7 s(0.00%)p1.00(9.87%)d9.13(90.13%) 0.000000114 - 2.088846011
189 RY*(18)F7 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000000220 - 8.994209787
190 RY*(19)F7 s(1.23%)p0.30(0.37%)d79.75(98.40%) 0.000008948 - 2.691451041
191 RY*(20)F7 s(0.18%)p1.98(0.36%)d99.99(99.45%) 0.000000323 - 9.234514398
192 RY*(21)F7 s(1.22%)p3.41(4.15%)d77.80(94.63%) 0.000005401 - 2.387636270
193 RY*(22)F7 s(0.00%)p1.00(0.08%)d99.99(99.91%) 0.000000489 - 8.962961253
194 RY*(1)H8 s(99.97%)p0.00(0.03%) 0.000503258 - 0.899629427
195 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000211500 - 1.743603040
196 RY*(3)H8 s(90.66%)p0.10(9.34%) 0.000191253 - 1.796729072
197 RY*(4)H8 s(9.19%)p9.88(90.81%) 0.000051833 - 2.533450222
198 RY*(5)H8 s(0.22%)p99.99(99.78%) 0.000035158 - 2.350851097
199 RY*(1)H9 s(96.15%)p0.04(3.85%) 0.000273085 - 1.003238823
200 RY*(2)H9 s(92.53%)p0.08(7.47%) 0.000170462 - 1.859963446
201 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000159242 - 1.679202951
202 RY*(4)H9 s(8.21%)p11.18(91.79%) 0.000027489 - 2.223473948
203 RY*(5)H9 s(3.15%)p30.72(96.85%) 0.000023693 - 2.416913729
204 RY*(1)H10 s(0.00%)p1.00(100.00%) 0.000517386 - 1.669193937
205 RY*(2)H10 s(99.24%)p0.01(0.76%) 0.000414494 - 1.429260873
206 RY*(3)H10 s(86.66%)p0.15(13.34%) 0.000312978 - 1.710483417
207 RY*(4)H10 s(1.41%)p69.88(98.59%) 0.000157218 - 2.283927620
208 RY*(5)H10 s(12.74%)p6.85(87.26%) 0.000014402 - 2.297660530
209 RY*(1)H11 s(97.31%)p0.03(2.69%) 0.000255295 - 1.180023402
210 RY*(2)H11 s(94.19%)p0.06(5.81%) 0.000119853 - 1.512815037
211 RY*(3)H11 s(0.00%)p1.00(100.00%) 0.000118404 - 1.663423036
212 RY*(4)H11 s(6.43%)p14.56(93.57%) 0.000046545 - 2.540593940
213 RY*(5)H11 s(2.12%)p46.20(97.88%) 0.000023029 - 2.271310919

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 421, 422 1.991361912 - -1.105869163
2 BD(2)C1-N2 423, 424 1.823897998 - -0.601711058
3 BD(1)C1-N6 425, 426 1.983774965 - -1.100859490
4 BD(1)C1-H11 427, 428 1.980976621 - -0.777709900
5 BD(1)N2-C3 429, 430 1.988898164 - -1.098784339
6 BD(1)N2-H10 431, 432 1.985034791 - -0.922647956
7 BD(1)C3-C4 433, 434 1.979211423 - -0.975774370
8 BD(2)C3-C4 435, 436 1.660369838 - -0.506353846
9 BD(1)C3-H9 437, 438 1.980103881 - -0.779840672
10 BD(1)C4-C5 439, 440 1.985896300 - -0.958580472
11 BD(1)C4-H8 441, 442 1.975027176 - -0.752266896
12 BD(1)C5-N6 443, 444 1.987727537 - -1.086521868
13 BD(2)C5-N6 445, 446 1.628953290 - -0.545050617
14 BD(1)C5-F7 447, 448 1.995483322 - -1.289531428
15 CR(1)C1 449 1.999371084 - -10.370168209
16 CR(1)N2 450 1.999321687 - -14.457276939
17 CR(1)C3 451 1.999232216 - -10.339251659
18 CR(1)C4 452 1.999047518 - -10.278312175
19 CR(1)C5 453 1.998807562 - -10.420295130
20 CR(1)N6 454 1.999269778 - -14.362874727
21 CR(1)F7 455 1.999903968 - -24.638509353
22 LP(1)N6 456 1.886417075 - -0.573181908
23 LP(1)F7 457 1.989206177 - -1.237180303
24 LP(2)F7 458 1.960862995 - -0.626924896
25 LP(3)F7 459 1.861610669 - -0.626235118
26 RY*(1)C1 460 0.007263549 - 1.028601117
27 RY*(2)C1 461 0.005196712 - 0.935262740
28 RY*(3)C1 462 0.001953796 - 1.563077657
29 RY*(4)C1 463 0.000993516 - 1.317605518
30 RY*(5)C1 464 0.000837571 - 0.604166431
31 RY*(6)C1 465 0.000598307 - 0.904952880
32 RY*(7)C1 466 0.000215945 - 2.780480613
33 RY*(8)C1 467 0.000104548 - 1.505218305
34 RY*(9)C1 468 0.000068124 - 1.907568597
35 RY*(10)C1 469 0.000054389 - 1.878906952
36 RY*(11)C1 470 0.000049053 - 3.193622113
37 RY*(12)C1 471 0.000016229 - 2.962667766
38 RY*(13)C1 472 0.000023632 - 2.741776249
39 RY*(14)C1 473 0.000006341 - 2.874947685
40 RY*(15)C1 474 0.000000000 - 2.000306582
41 RY*(16)C1 475 -0.000000000 - 2.038596824
42 RY*(17)C1 476 0.000005015 - 0.862721905
43 RY*(18)C1 477 0.000007457 - 2.619823058
44 RY*(19)C1 478 0.000000000 - 0.086866247
45 RY*(20)C1 479 -0.000000000 - 2.497691156
46 RY*(21)C1 480 0.000001685 - 16.881060195
47 RY*(22)C1 481 0.000002295 - 2.999988795
48 RY*(1)N2 482 0.003503050 - 1.252737142
49 RY*(2)N2 483 0.001105031 - 0.542971946
50 RY*(3)N2 484 0.000838890 - 1.056471240
51 RY*(4)N2 485 0.000667552 - 1.445652815
52 RY*(5)N2 486 0.000446023 - 2.079260033
53 RY*(6)N2 487 0.000396072 - 2.077850426
54 RY*(7)N2 488 0.000323941 - 1.443749123
55 RY*(8)N2 489 0.000113869 - 1.654698703
56 RY*(9)N2 490 0.000062829 - 1.571883610
57 RY*(10)N2 491 0.000035575 - 2.371684818
58 RY*(11)N2 492 0.000000694 - 0.449396314
59 RY*(12)N2 493 0.000000421 - 3.484046842
60 RY*(13)N2 494 0.000000066 - 34.594447410
61 RY*(14)N2 495 0.000000866 - 3.728178886
62 RY*(15)N2 496 0.000006537 - 0.869524588
63 RY*(16)N2 497 0.000000036 - 3.507981665
64 RY*(17)N2 498 0.000003206 - 0.988310651
65 RY*(18)N2 499 0.000000514 - 4.514889877
66 RY*(19)N2 500 0.000002521 - 3.566411375
67 RY*(20)N2 501 0.000009838 - 4.114690686
68 RY*(21)N2 502 0.000006731 - 3.101780882
69 RY*(22)N2 503 0.000000532 - 4.666370647
70 RY*(1)C3 504 0.005713282 - 1.064599076
71 RY*(2)C3 505 0.002472701 - 1.119908739
72 RY*(3)C3 506 0.001463989 - 1.260476606
73 RY*(4)C3 507 0.000644781 - 1.117208204
74 RY*(5)C3 508 0.000467474 - 1.491208648
75 RY*(6)C3 509 0.000327288 - 0.661261692
76 RY*(7)C3 510 0.000112945 - 4.392893384
77 RY*(8)C3 511 0.000120902 - 1.396405551
78 RY*(9)C3 512 0.000074592 - 2.031683128
79 RY*(10)C3 513 0.000064667 - 2.134014973
80 RY*(11)C3 514 0.000040546 - 1.920857640
81 RY*(12)C3 515 0.000022369 - 2.329338320
82 RY*(13)C3 516 0.000005446 - 2.759713744
83 RY*(14)C3 517 0.000005934 - 2.342164771
84 RY*(15)C3 518 0.000000000 - 1.699122880
85 RY*(16)C3 519 -0.000000000 - 2.113948915
86 RY*(17)C3 520 0.000001899 - 17.272680931
87 RY*(18)C3 521 0.000000000 - 0.444205272
88 RY*(19)C3 522 0.000007491 - 2.730649179
89 RY*(20)C3 523 0.000003718 - 0.544990385
90 RY*(21)C3 524 0.000000000 - 2.509215995
91 RY*(22)C3 525 0.000001339 - 3.132278789
92 RY*(1)C4 526 0.003956352 - 1.314884802
93 RY*(2)C4 527 0.002360397 - 0.772112485
94 RY*(3)C4 528 0.000827780 - 1.508276996
95 RY*(4)C4 529 0.000335272 - 0.852004036
96 RY*(5)C4 530 0.000277954 - 1.686185682
97 RY*(6)C4 531 0.000252591 - 2.026749794
98 RY*(7)C4 532 0.000219643 - 0.811111769
99 RY*(8)C4 533 0.000126198 - 1.909228886
100 RY*(9)C4 534 0.000129952 - 1.526454816
101 RY*(10)C4 535 0.000096680 - 1.432246067
102 RY*(11)C4 536 0.000041407 - 1.476232324
103 RY*(12)C4 537 0.000022530 - 2.762158246
104 RY*(13)C4 538 0.000021498 - 3.308519148
105 RY*(14)C4 539 0.000001056 - 20.930360400
106 RY*(15)C4 540 0.000003139 - 2.319032499
107 RY*(16)C4 541 0.000000000 - 1.630433811
108 RY*(17)C4 542 -0.000000000 - 1.367208870
109 RY*(18)C4 543 0.000000000 - 2.091553246
110 RY*(19)C4 544 0.000002720 - 1.925352254
111 RY*(20)C4 545 0.000000000 - 2.552879686
112 RY*(21)C4 546 0.000001829 - 1.260710968
113 RY*(22)C4 547 0.000001722 - 3.105829842
114 RY*(1)C5 548 0.009184822 - 1.024852568
115 RY*(2)C5 549 0.007669073 - 1.422719934
116 RY*(3)C5 550 0.003225599 - 1.225609437
117 RY*(4)C5 551 0.002483409 - 1.587878858
118 RY*(5)C5 552 0.001551369 - 2.028306439
119 RY*(6)C5 553 0.000847354 - 1.802053296
120 RY*(7)C5 554 0.000754530 - 1.518769708
121 RY*(8)C5 555 0.000286070 - 3.142158594
122 RY*(9)C5 556 0.000269577 - 1.660712752
123 RY*(10)C5 557 0.000132750 - 1.501000655
124 RY*(11)C5 558 0.000061245 - 1.240405418
125 RY*(12)C5 559 0.000013766 - 1.969105380
126 RY*(13)C5 560 0.000015406 - 3.372731769
127 RY*(14)C5 561 0.000018358 - 1.842061902
128 RY*(15)C5 562 0.000017558 - 4.758827537
129 RY*(16)C5 563 0.000000000 - 2.032866212
130 RY*(17)C5 564 -0.000000000 - 2.127457728
131 RY*(18)C5 565 -0.000000000 - 1.942003953
132 RY*(19)C5 566 0.000003962 - 6.958397337
133 RY*(20)C5 567 -0.000000000 - 0.517629158
134 RY*(21)C5 568 0.000005864 - 9.239015290
135 RY*(22)C5 569 0.000001803 - 3.177718709
136 RY*(1)N6 570 0.004533776 - 0.826593545
137 RY*(2)N6 571 0.001566462 - 0.998469746
138 RY*(3)N6 572 0.000645428 - 1.827905901
139 RY*(4)N6 573 0.000444098 - 1.574859079
140 RY*(5)N6 574 0.000262479 - 1.365384570
141 RY*(6)N6 575 0.000202824 - 0.751441217
142 RY*(7)N6 576 0.000158866 - 2.589946839
143 RY*(8)N6 577 0.000134535 - 3.641605203
144 RY*(9)N6 578 0.000135656 - 1.037560082
145 RY*(10)N6 579 0.000077291 - 1.390633208
146 RY*(11)N6 580 0.000035876 - 2.027032046
147 RY*(12)N6 581 0.000010510 - 4.098053771
148 RY*(13)N6 582 0.000008222 - 3.375570560
149 RY*(14)N6 583 0.000004446 - 3.373795728
150 RY*(15)N6 584 0.000000123 - 34.992604715
151 RY*(16)N6 585 -0.000000000 - 3.618849273
152 RY*(17)N6 586 0.000000000 - 1.926712896
153 RY*(18)N6 587 -0.000000000 - 1.230863322
154 RY*(19)N6 588 0.000008085 - 1.650209949
155 RY*(20)N6 589 0.000002437 - 4.076154441
156 RY*(21)N6 590 0.000000000 - 3.605464989
157 RY*(22)N6 591 0.000000631 - 4.746122782
158 RY*(1)F7 592 0.002298371 - 0.555487591
159 RY*(2)F7 593 0.001095698 - 0.572101241
160 RY*(3)F7 594 0.000837406 - 1.054437833
161 RY*(4)F7 595 0.000326633 - 0.297324261
162 RY*(5)F7 596 0.000060985 - 2.608693738
163 RY*(6)F7 597 0.000017253 - 1.346716625
164 RY*(7)F7 598 0.000000034 - 66.397486332
165 RY*(8)F7 599 0.000004558 - 1.513260905
166 RY*(9)F7 600 0.000008689 - 5.736398529
167 RY*(10)F7 601 0.000006456 - 1.832068936
168 RY*(11)F7 602 0.000006981 - 1.020803281
169 RY*(12)F7 603 0.000000135 - 6.062923500
170 RY*(13)F7 604 0.000000214 - 6.126438838
171 RY*(14)F7 605 0.000001329 - 9.035303589
172 RY*(15)F7 606 0.000003565 - 2.018453348
173 RY*(16)F7 607 0.000000172 - 8.816506921
174 RY*(17)F7 608 0.000000114 - 2.088846011
175 RY*(18)F7 609 0.000000220 - 8.994209787
176 RY*(19)F7 610 0.000008948 - 2.691451041
177 RY*(20)F7 611 0.000000323 - 9.234514398
178 RY*(21)F7 612 0.000005401 - 2.387636270
179 RY*(22)F7 613 0.000000489 - 8.962961253
180 RY*(1)H8 614 0.000503258 - 0.899629427
181 RY*(2)H8 615 0.000211500 - 1.743603040
182 RY*(3)H8 616 0.000191253 - 1.796729072
183 RY*(4)H8 617 0.000051833 - 2.533450222
184 RY*(5)H8 618 0.000035158 - 2.350851097
185 RY*(1)H9 619 0.000273085 - 1.003238823
186 RY*(2)H9 620 0.000170462 - 1.859963446
187 RY*(3)H9 621 0.000159242 - 1.679202951
188 RY*(4)H9 622 0.000027489 - 2.223473948
189 RY*(5)H9 623 0.000023693 - 2.416913729
190 RY*(1)H10 624 0.000517386 - 1.669193937
191 RY*(2)H10 625 0.000414494 - 1.429260873
192 RY*(3)H10 626 0.000312978 - 1.710483417
193 RY*(4)H10 627 0.000157218 - 2.283927620
194 RY*(5)H10 628 0.000014402 - 2.297660530
195 RY*(1)H11 629 0.000255295 - 1.180023402
196 RY*(2)H11 630 0.000119853 - 1.512815037
197 RY*(3)H11 631 0.000118404 - 1.663423036
198 RY*(4)H11 632 0.000046545 - 2.540593940
199 RY*(5)H11 633 0.000023029 - 2.271310919
200 BD*(1)C1-N2 0.039368188 - 0.219036826
201 BD*(2)C1-N2 0.456221520 - -0.282437087
202 BD*(1)C1-N6 0.010170687 - 0.323306905
203 BD*(1)C1-H11 0.022427663 - 0.175111230
204 BD*(1)N2-C3 0.018677339 - 0.218213113
205 BD*(1)N2-H10 0.015291933 - 0.152961630
206 BD*(1)C3-C4 0.011618041 - 0.337367360
207 BD*(2)C3-C4 0.188317053 - -0.212983807
208 BD*(1)C3-H9 0.010813271 - 0.187398732
209 BD*(1)C4-C5 0.036465580 - 0.286436526
210 BD*(1)C4-H8 0.010043795 - 0.214277447
211 BD*(1)C5-N6 0.032347146 - 0.299611593
212 BD*(2)C5-N6 0.366913760 - -0.237307912
213 BD*(1)C5-F7 0.053318222 - 0.097975395

Quote

... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ