WebMO Job Summary

324303: C4H4N2F(+1) 3-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 -364.01344545 Hartree
Dipole Moment 1.3416 Debye
Server class (325711)
CPU time 277.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.9993592 0.20011708233
b 2.6796809 0.08938453348
c 1.8523210 0.06178677784

Partial Charges

Atom Symbol Charge
1 C 0.203588  
2 N -0.267214  
3 C 0.449331  
4 C 0.081151  
5 C 0.080041  
6 N -0.208646  
7 H 0.180184  
8 H 0.179837  
9 F -0.223929  
10 H 0.329406  
11 H 0.196251  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -24.94419
2 - 2 - -14.63885
3 - 2 - -14.54394
4 - 2 - -10.56101
5 - 2 - -10.49474
6 - 2 - -10.45601
7 - 2 - -10.41889
8 - 2 - -1.49935
9 - 2 - -1.26386
10 - 2 - -1.15515
11 - 2 - -1.04457
12 - 2 - -0.92791
13 - 2 - -0.91452
14 - 2 - -0.83715
15 - 2 - -0.79517
16 - 2 - -0.77389
17 - 2 - -0.73971
18 - 2 - -0.70987
19 - 2 - -0.69126
20 - 2 - -0.66821
21 - 2 - -0.66039
22 - 2 - -0.61421
23 - 2 - -0.56496
24 - 2 - -0.51721
25 - 2 - -0.49885
26 - 0 - -0.29147
27 - 0 - -0.25742
28 - 0 - -0.1728
29 - 0 - -0.14613
30 - 0 - -0.12873
31 - 0 - -0.114
32 - 0 - -0.1095
33 - 0 - -0.09954
34 - 0 - -0.09148
35 - 0 - -0.07913
36 - 0 - -0.07541
37 - 0 - -0.05932
38 - 0 - -0.04655
39 - 0 - -0.04272
40 - 0 - -0.02912
41 - 0 - -0.01952
42 - 0 - -0.01095
43 - 0 - -0.00055
44 - 0 - 0.00258
45 - 0 - 0.00538
46 - 0 - 0.0257
47 - 0 - 0.03139
48 - 0 - 0.03477
49 - 0 - 0.04281
50 - 0 - 0.05343
51 - 0 - 0.06724
52 - 0 - 0.07219
53 - 0 - 0.08101
54 - 0 - 0.0819
55 - 0 - 0.09201
56 - 0 - 0.1089
57 - 0 - 0.12084
58 - 0 - 0.12279
59 - 0 - 0.12868
60 - 0 - 0.13993
61 - 0 - 0.15948
62 - 0 - 0.17486
63 - 0 - 0.19356
64 - 0 - 0.20581
65 - 0 - 0.23153
66 - 0 - 0.26092
67 - 0 - 0.26412
68 - 0 - 0.29537
69 - 0 - 0.33089
70 - 0 - 0.33238
71 - 0 - 0.33853
72 - 0 - 0.35916
73 - 0 - 0.37719
74 - 0 - 0.38072
75 - 0 - 0.39951
76 - 0 - 0.41193
77 - 0 - 0.4248
78 - 0 - 0.42975
79 - 0 - 0.45834
80 - 0 - 0.46382
81 - 0 - 0.48168
82 - 0 - 0.51105
83 - 0 - 0.5149
84 - 0 - 0.55593
85 - 0 - 0.5717
86 - 0 - 0.57874
87 - 0 - 0.58708
88 - 0 - 0.60648
89 - 0 - 0.61697
90 - 0 - 0.62569
91 - 0 - 0.63478
92 - 0 - 0.64322
93 - 0 - 0.65924
94 - 0 - 0.6733
95 - 0 - 0.70395
96 - 0 - 0.70997
97 - 0 - 0.7432
98 - 0 - 0.74855
99 - 0 - 0.8261
100 - 0 - 0.8371
101 - 0 - 0.87949
102 - 0 - 0.93845
103 - 0 - 0.98595
104 - 0 - 0.99177
105 - 0 - 1.03946
106 - 0 - 1.09538
107 - 0 - 1.10439
108 - 0 - 1.1152
109 - 0 - 1.13108
110 - 0 - 1.1397
111 - 0 - 1.16873
112 - 0 - 1.17069
113 - 0 - 1.18159
114 - 0 - 1.21455
115 - 0 - 1.2211
116 - 0 - 1.22971
117 - 0 - 1.27473
118 - 0 - 1.29163
119 - 0 - 1.3121
120 - 0 - 1.35058
121 - 0 - 1.44433
122 - 0 - 1.48466
123 - 0 - 1.5188
124 - 0 - 1.52097
125 - 0 - 1.5902
126 - 0 - 1.59072
127 - 0 - 1.61178
128 - 0 - 1.63901
129 - 0 - 1.72588
130 - 0 - 1.7695
131 - 0 - 1.77498
132 - 0 - 1.81936
133 - 0 - 1.85511
134 - 0 - 1.95277
135 - 0 - 1.97661
136 - 0 - 2.01908
137 - 0 - 2.15469
138 - 0 - 2.1821
139 - 0 - 2.22596
140 - 0 - 2.2693
141 - 0 - 2.32431
142 - 0 - 2.40422
143 - 0 - 2.50537
144 - 0 - 2.53129
145 - 0 - 2.53725
146 - 0 - 2.57065
147 - 0 - 2.58307
148 - 0 - 2.6102
149 - 0 - 2.62198
150 - 0 - 2.6591
151 - 0 - 2.68137
152 - 0 - 2.73079
153 - 0 - 2.78884
154 - 0 - 2.88619
155 - 0 - 2.90194
156 - 0 - 2.90521
157 - 0 - 2.93227
158 - 0 - 2.98589
159 - 0 - 3.02485
160 - 0 - 3.0441
161 - 0 - 3.08875
162 - 0 - 3.15151
163 - 0 - 3.16589
164 - 0 - 3.16706
165 - 0 - 3.25784
166 - 0 - 3.2716
167 - 0 - 3.30424
168 - 0 - 3.33348
169 - 0 - 3.35043
170 - 0 - 3.3792
171 - 0 - 3.38327
172 - 0 - 3.41665
173 - 0 - 3.45015
174 - 0 - 3.5035
175 - 0 - 3.52904
176 - 0 - 3.57098
177 - 0 - 3.62203
178 - 0 - 3.66909
179 - 0 - 3.70323
180 - 0 - 3.72519
181 - 0 - 3.74863
182 - 0 - 3.9098
183 - 0 - 4.21894
184 - 0 - 4.30151
185 - 0 - 4.53899
186 - 0 - 4.68337
187 - 0 - 4.71363
188 - 0 - 4.71892
189 - 0 - 4.8239
190 - 0 - 4.87236
191 - 0 - 4.87292
192 - 0 - 4.89983
193 - 0 - 5.02283
194 - 0 - 5.1439
195 - 0 - 5.20391
196 - 0 - 5.33191
197 - 0 - 5.49707
198 - 0 - 5.54319
199 - 0 - 6.07879
200 - 0 - 6.21817
201 - 0 - 6.62639
202 - 0 - 8.8496
203 - 0 - 8.90206
204 - 0 - 9.0447
205 - 0 - 9.32585
206 - 0 - 9.50235
207 - 0 - 23.63268
208 - 0 - 23.79167
209 - 0 - 23.80136
210 - 0 - 23.88007
211 - 0 - 35.36173
212 - 0 - 35.44196
213 - 0 - 66.61097
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.36155  
2 N -0.51108  
3 C 0.72126  
4 C -0.29468  
5 C 0.18219  
6 N -0.41887  
7 H 0.24047  
8 H 0.28055  
9 F -0.26209  
10 H 0.46295  
11 H 0.23777  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999359720 - -10.366238539
2 C1 Val(2S) 0.895552929 - -0.420218090
3 C1 Ryd(3S) 0.002925587 - 0.574015195
4 C1 Ryd(4S) 0.000096050 - 1.952575586
5 C1 Ryd(5S) 0.000014470 - 20.586990354
6 C1 Val(2p) 1.073155819 - -0.304715101
7 C1 Ryd(4p) 0.007368931 - 0.906784003
8 C1 Ryd(3p) 0.000621793 - 0.166348244
9 C1 Ryd(5p) 0.000109167 - 2.809934457
10 C1 Val(2p) 0.835132372 - -0.261253594
11 C1 Ryd(4p) 0.009261974 - 0.757844141
12 C1 Ryd(3p) 0.000424231 - 0.200615411
13 C1 Ryd(5p) 0.000148286 - 2.718212872
14 C1 Val(2p) 0.807134933 - -0.363652600
15 C1 Ryd(4p) 0.000808978 - 0.424553104
16 C1 Ryd(3p) 0.000257371 - 0.111554802
17 C1 Ryd(5p) 0.000128637 - 2.366022743
18 C1 Ryd(3d) 0.001098651 - 2.507181046
19 C1 Ryd(4d) 0.000353389 - 2.754980134
20 C1 Ryd(3d) 0.000762180 - 1.847518946
21 C1 Ryd(4d) 0.000148454 - 1.979300766
22 C1 Ryd(3d) 0.000592057 - 1.911196873
23 C1 Ryd(4d) 0.000091395 - 2.043735955
24 C1 Ryd(3d) 0.001614558 - 2.354621824
25 C1 Ryd(4d) 0.000194282 - 2.707370504
26 C1 Ryd(3d) 0.000899185 - 2.176161121
27 C1 Ryd(4d) 0.000196900 - 2.427874542
28 N2 Cor(1S) 1.999256095 - -14.462777799
29 N2 Val(2S) 1.266515140 - -0.823445371
30 N2 Ryd(4S) 0.000799757 - 1.130006452
31 N2 Ryd(3S) 0.000193813 - 1.018282172
32 N2 Ryd(5S) 0.000000976 - 34.788277770
33 N2 Val(2p) 1.393310227 - -0.536121422
34 N2 Ryd(4p) 0.002557235 - 0.889727016
35 N2 Ryd(3p) 0.000302202 - 0.469085267
36 N2 Ryd(5p) 0.000038906 - 4.394827851
37 N2 Val(2p) 1.341903675 - -0.530681298
38 N2 Ryd(4p) 0.003249399 - 0.883647336
39 N2 Ryd(3p) 0.000371204 - 0.586549717
40 N2 Ryd(5p) 0.000067489 - 4.408491404
41 N2 Val(2p) 1.493412533 - -0.527967275
42 N2 Ryd(3p) 0.000593730 - 0.300301364
43 N2 Ryd(4p) 0.000204095 - 0.396152995
44 N2 Ryd(5p) 0.000013474 - 3.535913419
45 N2 Ryd(3d) 0.002065634 - 1.701512302
46 N2 Ryd(4d) 0.000307722 - 4.926613378
47 N2 Ryd(3d) 0.000919591 - 1.057153813
48 N2 Ryd(4d) 0.000028997 - 4.525082097
49 N2 Ryd(3d) 0.000347419 - 1.128602789
50 N2 Ryd(4d) 0.000071827 - 4.595773756
51 N2 Ryd(3d) 0.001775626 - 1.736015945
52 N2 Ryd(4d) 0.000158910 - 4.889737150
53 N2 Ryd(3d) 0.002587014 - 1.328380790
54 N2 Ryd(4d) 0.000032069 - 4.662145282
55 C3 Cor(1S) 1.998784563 - -10.443483515
56 C3 Val(2S) 0.781159449 - -0.407073418
57 C3 Ryd(3S) 0.001510084 - 1.166402822
58 C3 Ryd(4S) 0.000072845 - 7.373822131
59 C3 Ryd(5S) 0.000029228 - 13.862684614
60 C3 Val(2p) 0.952659308 - -0.311730682
61 C3 Ryd(4p) 0.005421967 - 1.273525136
62 C3 Ryd(3p) 0.000553800 - 0.327774516
63 C3 Ryd(5p) 0.000292164 - 1.906687682
64 C3 Val(2p) 0.648747615 - -0.299888137
65 C3 Ryd(4p) 0.009903564 - 0.975621264
66 C3 Ryd(3p) 0.000544842 - 0.412396153
67 C3 Ryd(5p) 0.000185683 - 2.422730165
68 C3 Val(2p) 0.867590801 - -0.390773452
69 C3 Ryd(4p) 0.001401775 - 0.534944697
70 C3 Ryd(3p) 0.000503492 - 0.149057618
71 C3 Ryd(5p) 0.000217390 - 2.214387295
72 C3 Ryd(3d) 0.001950191 - 2.480337061
73 C3 Ryd(4d) 0.000235549 - 2.794512644
74 C3 Ryd(3d) 0.000781822 - 1.934783293
75 C3 Ryd(4d) 0.000018670 - 1.973340793
76 C3 Ryd(3d) 0.002373499 - 1.926395480
77 C3 Ryd(4d) 0.000329224 - 1.954314630
78 C3 Ryd(3d) 0.001260400 - 2.510365555
79 C3 Ryd(4d) 0.000883172 - 3.006649000
80 C3 Ryd(4d) 0.000875704 - 2.247956581
81 C3 Ryd(3d) 0.000452143 - 2.204073660
82 C4 Cor(1S) 1.999029188 - -10.276955342
83 C4 Val(2S) 0.996577214 - -0.435169902
84 C4 Ryd(3S) 0.001315526 - 0.771815676
85 C4 Ryd(4S) 0.000070568 - 1.087281640
86 C4 Ryd(5S) 0.000004286 - 21.914585383
87 C4 Val(2p) 1.156644133 - -0.316889240
88 C4 Ryd(4p) 0.003388425 - 1.021512811
89 C4 Ryd(3p) 0.000236436 - 0.294879516
90 C4 Ryd(5p) 0.000086070 - 3.055898095
91 C4 Val(2p) 1.121970861 - -0.310563401
92 C4 Ryd(4p) 0.004475578 - 0.890277618
93 C4 Ryd(3p) 0.000282143 - 0.342009643
94 C4 Ryd(5p) 0.000164880 - 3.101788170
95 C4 Val(2p) 1.003027944 - -0.351504657
96 C4 Ryd(4p) 0.000527471 - 0.362701917
97 C4 Ryd(3p) 0.000127820 - 0.159382862
98 C4 Ryd(5p) 0.000065552 - 2.469924900
99 C4 Ryd(3d) 0.000993862 - 1.825749767
100 C4 Ryd(4d) 0.000599329 - 3.404623509
101 C4 Ryd(3d) 0.001291165 - 1.046511984
102 C4 Ryd(4d) 0.000055065 - 2.853133054
103 C4 Ryd(3d) 0.000357248 - 1.076901232
104 C4 Ryd(4d) 0.000041057 - 2.867780256
105 C4 Ryd(3d) 0.001248954 - 1.951976491
106 C4 Ryd(4d) 0.000274256 - 3.342522517
107 C4 Ryd(3d) 0.001799940 - 1.643059664
108 C4 Ryd(4d) 0.000029494 - 3.137859555
109 C5 Cor(1S) 1.999238391 - -10.322027736
110 C5 Val(2S) 0.950373196 - -0.420796705
111 C5 Ryd(3S) 0.002043501 - 0.771881063
112 C5 Ryd(4S) 0.000133048 - 1.574797297
113 C5 Ryd(5S) 0.000009327 - 20.881225332
114 C5 Val(2p) 1.048825210 - -0.279076947
115 C5 Ryd(4p) 0.007611101 - 0.807032440
116 C5 Ryd(3p) 0.000220161 - 0.229061142
117 C5 Ryd(5p) 0.000075479 - 3.077984681
118 C5 Val(2p) 1.019078720 - -0.269977710
119 C5 Ryd(4p) 0.008428623 - 0.766838319
120 C5 Ryd(3p) 0.000645852 - 0.252388582
121 C5 Ryd(5p) 0.000140868 - 2.911560316
122 C5 Val(2p) 0.774367859 - -0.341187124
123 C5 Ryd(4p) 0.000381212 - 0.379041805
124 C5 Ryd(3p) 0.000133560 - 0.198492726
125 C5 Ryd(5p) 0.000038157 - 2.389345934
126 C5 Ryd(3d) 0.001293067 - 1.939287135
127 C5 Ryd(4d) 0.000487813 - 3.179143620
128 C5 Ryd(3d) 0.000805532 - 1.418328544
129 C5 Ryd(4d) 0.000064227 - 2.434385361
130 C5 Ryd(3d) 0.000531565 - 1.464781305
131 C5 Ryd(4d) 0.000071532 - 2.515390986
132 C5 Ryd(3d) 0.001128432 - 2.099682256
133 C5 Ryd(4d) 0.000333286 - 3.087949623
134 C5 Ryd(3d) 0.001217295 - 1.782066331
135 C5 Ryd(4d) 0.000130414 - 2.826012572
136 N6 Cor(1S) 1.999406489 - -14.356585700
137 N6 Val(2S) 1.378048186 - -0.748922225
138 N6 Ryd(3S) 0.000986159 - 0.947932158
139 N6 Ryd(4S) 0.000056118 - 1.385911802
140 N6 Ryd(5S) 0.000001745 - 35.084801422
141 N6 Val(2p) 1.196396636 - -0.395604781
142 N6 Ryd(4p) 0.002990458 - 0.965119687
143 N6 Ryd(3p) 0.000280524 - 0.764059626
144 N6 Ryd(5p) 0.000099038 - 4.403200764
145 N6 Val(2p) 1.660853571 - -0.441448553
146 N6 Ryd(3p) 0.006687271 - 0.488825697
147 N6 Ryd(4p) 0.000074398 - 0.741372109
148 N6 Ryd(5p) 0.000042935 - 3.913688020
149 N6 Val(2p) 1.149592786 - -0.406105883
150 N6 Ryd(3p) 0.000351753 - 0.432213918
151 N6 Ryd(4p) 0.000045139 - 0.607584706
152 N6 Ryd(5p) 0.000003756 - 3.399303968
153 N6 Ryd(3d) 0.005808723 - 1.921603700
154 N6 Ryd(4d) 0.000263399 - 4.983988459
155 N6 Ryd(3d) 0.000073943 - 1.159998560
156 N6 Ryd(4d) 0.000110934 - 4.780185750
157 N6 Ryd(3d) 0.005131516 - 1.064455969
158 N6 Ryd(4d) 0.000000289 - 4.711943849
159 N6 Ryd(3d) 0.005284815 - 1.426132861
160 N6 Ryd(4d) 0.000307283 - 4.997062034
161 N6 Ryd(3d) 0.005960544 - 1.268082114
162 N6 Ryd(4d) 0.000016394 - 4.762188611
163 H7 Val(1S) 0.758578883 - -0.152233405
164 H7 Ryd(2S) 0.000245827 - 0.789314262
165 H7 Ryd(3S) 0.000177963 - 1.759536194
166 H7 Ryd(2p) 0.000271691 - 2.633803746
167 H7 Ryd(2p) 0.000125919 - 2.420034061
168 H7 Ryd(2p) 0.000133493 - 1.685733024
169 H8 Val(1S) 0.718143710 - -0.151799883
170 H8 Ryd(2S) 0.000497626 - 1.009236790
171 H8 Ryd(3S) 0.000167670 - 1.497080458
172 H8 Ryd(2p) 0.000277687 - 2.603927321
173 H8 Ryd(2p) 0.000158080 - 2.466664120
174 H8 Ryd(2p) 0.000209211 - 1.743913537
175 F9 Cor(1S) 1.999905997 - -24.672165598
176 F9 Val(2S) 1.819331676 - -1.513732657
177 F9 Ryd(3S) 0.000893043 - 1.052789459
178 F9 Ryd(4S) 0.000087911 - 1.468292510
179 F9 Ryd(5S) 0.000000106 - 66.360252847
180 F9 Val(2p) 1.948485332 - -0.660415181
181 F9 Ryd(3p) 0.001824712 - 0.423649875
182 F9 Ryd(4p) 0.000048160 - 1.280604876
183 F9 Ryd(5p) 0.000002243 - 6.114673938
184 F9 Val(2p) 1.603863344 - -0.676298535
185 F9 Ryd(3p) 0.000529211 - 0.358753267
186 F9 Ryd(4p) 0.000084959 - 1.276950764
187 F9 Ryd(5p) 0.000047329 - 6.039040537
188 F9 Val(2p) 1.880557612 - -0.658132378
189 F9 Ryd(3p) 0.000844251 - 0.315813861
190 F9 Ryd(4p) 0.000040219 - 1.047642772
191 F9 Ryd(5p) 0.000003496 - 6.023271348
192 F9 Ryd(3d) 0.001580175 - 2.683494449
193 F9 Ryd(4d) 0.000020084 - 9.261011177
194 F9 Ryd(3d) 0.000027109 - 1.997566748
195 F9 Ryd(4d) 0.000000599 - 8.777601452
196 F9 Ryd(3d) 0.001634863 - 2.220809877
197 F9 Ryd(4d) 0.000005895 - 9.001612441
198 F9 Ryd(3d) 0.001730537 - 2.665391682
199 F9 Ryd(4d) 0.000007677 - 9.238646556
200 F9 Ryd(3d) 0.000529150 - 2.240703068
201 F9 Ryd(4d) 0.000004575 - 8.952227383
202 H10 Val(1S) 0.535052237 - -0.155106625
203 H10 Ryd(2S) 0.000742547 - 1.047934822
204 H10 Ryd(3S) 0.000267994 - 1.723947570
205 H10 Ryd(2p) 0.000253461 - 2.599115575
206 H10 Ryd(2p) 0.000237692 - 2.370136687
207 H10 Ryd(2p) 0.000492530 - 1.678305200
208 H11 Val(1S) 0.761359692 - -0.189067055
209 H11 Ryd(3S) 0.000212917 - 1.352728986
210 H11 Ryd(2S) 0.000104508 - 1.147153323
211 H11 Ryd(2p) 0.000279422 - 2.632756206
212 H11 Ryd(2p) 0.000154985 - 2.391275202
213 H11 Ryd(2p) 0.000121296 - 1.663119148

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(N2) 1s(30.41%)p2.28(69.45%)d0.00(0.14%) 0.740873131 - -0.279073379
2 BD(1)N2(C1) 2s(36.55%)p1.73(63.31%)d0.00(0.15%) 1.289707939 - -0.618714629
3 BD(1)C1(N6) 1s(35.83%)p1.79(64.06%)d0.00(0.11%) 0.832309105 - -0.259479943
4 BD(1)N6(C1) 6s(35.30%)p1.82(64.29%)d0.01(0.41%) 1.167612135 - -0.505934840
5 BD(2)C1(N6) 1s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.807950322 - -0.364069055
6 BD(2)N6(C1) 6s(0.00%)p1.00(99.56%)d0.00(0.44%) 1.154932821 - -0.407965026
7 BD(1)C1(H11) 1s(33.87%)p1.95(66.06%)d0.00(0.08%) 1.241383888 - -0.411288856
8 BD(1)H11(C1) 11s(99.96%)p0.00(0.04%) 0.761719790 - -0.186776662
9 BD(1)N2(C3) 2s(35.31%)p1.83(64.50%)d0.01(0.20%) 1.257501592 - -0.617400310
10 BD(1)C3(N2) 3s(31.17%)p2.21(68.73%)d0.00(0.09%) 0.773625442 - -0.297184262
11 BD(2)N2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.494028845 - -0.527580790
12 BD(2)C3(N2) 3s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.868184677 - -0.389479740
13 BD(1)N2(H10) 2s(27.94%)p2.58(71.97%)d0.00(0.09%) 1.462306491 - -0.643506745
14 BD(1)H10(N2) 10s(99.95%)p0.00(0.05%) 0.535319491 - -0.149227563
15 BD(1)C3(C4) 3s(43.45%)p1.30(56.51%)d0.00(0.04%) 1.021388557 - -0.352457414
16 BD(1)C4(C3) 4s(32.09%)p2.11(67.72%)d0.01(0.19%) 0.986269051 - -0.325497432
17 BD(1)C3(F9) 3s(25.16%)p2.96(74.59%)d0.01(0.25%) 0.593092749 - -0.336662171
18 BD(1)F9(C3) 9s(30.42%)p2.28(69.44%)d0.00(0.14%) 1.430319850 - -0.915509126
19 BD(1)C4(C5) 4s(35.30%)p1.83(64.56%)d0.00(0.14%) 1.031824628 - -0.323101948
20 BD(1)C5(C4) 5s(37.67%)p1.65(62.20%)d0.00(0.12%) 0.971838533 - -0.310333505
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.85%)d0.00(0.15%) 1.004921667 - -0.351965482
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.775389149 - -0.341567279
23 BD(1)C4(H8) 4s(32.47%)p2.08(67.49%)d0.00(0.04%) 1.265008401 - -0.392588199
24 BD(1)H8(C4) 8s(99.96%)p0.00(0.04%) 0.718477535 - -0.149478918
25 BD(1)C5(N6) 5s(31.15%)p2.21(68.72%)d0.00(0.13%) 0.813552170 - -0.258490009
26 BD(1)N6(C5) 6s(34.78%)p1.86(64.85%)d0.01(0.37%) 1.186900457 - -0.508440664
27 BD(1)C5(H7) 5s(31.10%)p2.21(68.83%)d0.00(0.07%) 1.243147541 - -0.376901875
28 BD(1)H7(C5) 7s(99.96%)p0.00(0.04%) 0.758906801 - -0.150117211
29 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999358671 - -10.366586427
30 CR(1)N2 s(100.00%) 1.999255875 - -14.463453139
31 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998794466 - -10.443576013
32 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999029655 - -10.277436836
33 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999238750 - -10.322210156
34 CR(1)N6 s(100.00%) 1.999406537 - -14.356948109
35 CR(1)F9 s(100.00%)p0.00(0.00%) 1.999905668 - -24.672883233
36 LP(1)N6 s(29.85%)p2.34(69.77%)d0.01(0.39%) 1.902477542 - -0.563228596
37 LP(1)F9 s(69.58%)p0.44(30.41%)d0.00(0.01%) 1.989256780 - -1.274041263
38 LP(2)F9 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.956657368 - -0.662358331
39 LP(3)F9 s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.882100569 - -0.659717681
40 RY*(1)C1 s(0.66%)p99.99(89.65%)d14.61(9.69%) 0.007405761 - 1.081902127
41 RY*(2)C1 s(0.21%)p99.99(94.31%)d26.63(5.48%) 0.005125043 - 0.927257460
42 RY*(3)C1 s(10.55%)p5.11(53.90%)d3.37(35.55%) 0.001099244 - 1.056825960
43 RY*(4)C1 s(0.00%)p1.00(2.23%)d43.86(97.77%) 0.001032425 - 1.951028692
44 RY*(5)C1 s(0.00%)p1.00(61.88%)d0.62(38.12%) 0.000848708 - 0.529818452
45 RY*(6)C1 s(63.08%)p0.24(15.45%)d0.34(21.47%) 0.000531539 - 1.018047950
46 RY*(7)C1 s(16.94%)p1.16(19.60%)d3.75(63.46%) 0.000177696 - 3.079891101
47 RY*(8)C1 s(16.10%)p0.27(4.38%)d4.94(79.53%) 0.000102997 - 1.330416757
48 RY*(9)C1 s(0.00%)p1.00(27.12%)d2.69(72.88%) 0.000092553 - 0.684958051
49 RY*(10)C1 s(5.16%)p6.12(31.59%)d12.26(63.26%) 0.000069746 - 2.888615725
50 RY*(11)C1 s(24.40%)p2.12(51.84%)d0.97(23.76%) 0.000030533 - 4.465534323
51 RY*(12)C1 s(5.21%)p6.07(31.62%)d12.12(63.17%) 0.000016688 - 1.570752471
52 RY*(13)C1 s(5.27%)p3.54(18.67%)d14.43(76.06%) 0.000016196 - 2.381584156
53 RY*(14)C1 s(5.48%)p16.26(89.02%)d1.01(5.51%) 0.000007894 - 3.138285027
54 RY*(15)C1 s(76.90%)p0.09(7.30%)d0.21(15.80%) 0.000003323 - 15.348805637
55 RY*(16)C1 s(0.00%)p1.00(4.70%)d20.29(95.30%) -0.000000000 - 2.556116322
56 RY*(17)C1 s(0.00%)p1.00(97.09%)d0.03(2.91%) -0.000000000 - 0.145519084
57 RY*(18)C1 s(0.00%)p1.00(8.79%)d10.37(91.21%) -0.000000000 - 2.343304580
58 RY*(19)C1 s(0.00%)p1.00(98.29%)d0.02(1.71%) 0.000000000 - 2.473554461
59 RY*(20)C1 s(3.70%)p22.45(83.16%)d3.55(13.14%) 0.000004374 - 0.385623493
60 RY*(21)C1 s(49.70%)p0.17(8.53%)d0.84(41.77%) 0.000004066 - 3.494738285
61 RY*(22)C1 s(16.55%)p0.09(1.42%)d4.96(82.04%) 0.000008398 - 3.397232245
62 RY*(1)N2 s(0.55%)p99.99(90.56%)d16.16(8.89%) 0.003419069 - 1.133823060
63 RY*(2)N2 s(2.20%)p38.71(85.20%)d5.72(12.60%) 0.001292744 - 0.951156937
64 RY*(3)N2 s(0.00%)p1.00(53.26%)d0.88(46.74%) 0.000979877 - 0.563019318
65 RY*(4)N2 s(40.05%)p0.47(18.70%)d1.03(41.25%) 0.000905853 - 1.692030895
66 RY*(5)N2 s(11.25%)p2.77(31.14%)d5.12(57.60%) 0.000520832 - 1.463572616
67 RY*(6)N2 s(0.00%)p1.00(3.83%)d25.11(96.17%) 0.000418115 - 1.975709441
68 RY*(7)N2 s(12.97%)p3.09(40.09%)d3.62(46.94%) 0.000319425 - 1.542953692
69 RY*(8)N2 s(0.00%)p1.00(68.73%)d0.46(31.27%) 0.000164829 - 0.987157049
70 RY*(9)N2 s(39.76%)p1.27(50.33%)d0.25(9.91%) 0.000090911 - 1.282887667
71 RY*(10)N2 s(12.04%)p4.74(57.09%)d2.56(30.87%) 0.000054197 - 3.939201607
72 RY*(11)N2 s(22.59%)p1.09(24.72%)d2.33(52.69%) 0.000056865 - 1.685042161
73 RY*(12)N2 s(3.59%)p7.47(26.78%)d19.42(69.63%) 0.000026063 - 2.212692426
74 RY*(13)N2 s(15.08%)p3.22(48.53%)d2.41(36.39%) 0.000023337 - 2.376546533
75 RY*(14)N2 s(13.15%)p4.92(64.61%)d1.69(22.25%) 0.000007541 - 2.847578458
76 RY*(15)N2 s(99.40%)p0.01(0.50%)d0.00(0.10%) 0.000000097 - 34.636658764
77 RY*(16)N2 s(0.00%)p1.00(3.28%)d29.53(96.72%) -0.000000000 - 4.288585372
78 RY*(17)N2 s(0.00%)p1.00(70.60%)d0.42(29.40%) -0.000000000 - 0.409178790
79 RY*(18)N2 s(0.00%)p1.00(0.93%)d99.99(99.07%) -0.000000000 - 3.823553902
80 RY*(19)N2 s(0.00%)p1.00(99.43%)d0.01(0.57%) 0.000000000 - 3.491389876
81 RY*(20)N2 s(0.27%)p21.60(5.77%)d99.99(93.96%) 0.000002192 - 4.418986087
82 RY*(21)N2 s(26.78%)p2.05(54.84%)d0.69(18.38%) 0.000001635 - 2.997202135
83 RY*(22)N2 s(0.53%)p2.55(1.35%)d99.99(98.12%) 0.000000437 - 4.623015730
84 RY*(1)C3 s(3.88%)p24.22(94.09%)d0.52(2.03%) 0.008703182 - 0.975816233
85 RY*(2)C3 s(0.37%)p99.99(87.88%)d31.90(11.75%) 0.005129858 - 1.388751659
86 RY*(3)C3 s(0.00%)p1.00(18.54%)d4.39(81.46%) 0.003098113 - 1.292375517
87 RY*(4)C3 s(23.77%)p0.47(11.18%)d2.74(65.05%) 0.001904105 - 1.842944083
88 RY*(5)C3 s(0.00%)p1.00(23.90%)d3.18(76.10%) 0.001798994 - 1.484873013
89 RY*(6)C3 s(1.58%)p23.32(36.96%)d38.77(61.45%) 0.001639572 - 1.829407786
90 RY*(7)C3 s(13.64%)p1.29(17.65%)d5.04(68.71%) 0.000569661 - 1.489530185
91 RY*(8)C3 s(1.66%)p24.05(39.96%)d35.14(58.38%) 0.000309287 - 2.301698336
92 RY*(9)C3 s(39.03%)p0.28(10.79%)d1.29(50.18%) 0.000135848 - 1.834615169
93 RY*(10)C3 s(0.00%)p1.00(57.84%)d0.73(42.16%) 0.000134890 - 1.083753647
94 RY*(11)C3 s(29.19%)p0.18(5.14%)d2.25(65.67%) 0.000134536 - 3.971097109
95 RY*(12)C3 s(14.86%)p4.39(65.24%)d1.34(19.90%) 0.000046239 - 4.431705062
96 RY*(13)C3 s(0.86%)p34.31(29.57%)d80.73(69.57%) 0.000014689 - 2.535938102
97 RY*(14)C3 s(3.00%)p30.62(91.83%)d1.72(5.17%) 0.000003528 - 1.689744845
98 RY*(15)C3 s(78.64%)p0.07(5.21%)d0.21(16.15%) 0.000005413 - 9.691607579
99 RY*(16)C3 s(85.15%)p0.05(4.57%)d0.12(10.27%) 0.000010318 - 5.644828306
100 RY*(17)C3 s(3.25%)p28.61(92.94%)d1.17(3.81%) 0.000009994 - 2.158541507
101 RY*(18)C3 s(0.00%)p1.00(21.04%)d3.75(78.96%) 0.000000000 - 1.971774872
102 RY*(19)C3 s(0.00%)p1.00(97.56%)d0.02(2.44%) 0.000000000 - 2.258523789
103 RY*(20)C3 s(0.00%)p1.00(78.90%)d0.27(21.10%) -0.000000000 - 0.672392130
104 RY*(21)C3 s(0.00%)p1.00(2.39%)d40.86(97.61%) 0.000000000 - 1.922237125
105 RY*(22)C3 s(1.33%)p5.40(7.16%)d69.01(91.51%) 0.000004824 - 3.147017130
106 RY*(1)C4 s(0.36%)p99.99(87.72%)d33.38(11.92%) 0.003717950 - 1.341370626
107 RY*(2)C4 s(0.17%)p99.99(92.89%)d40.72(6.94%) 0.001832103 - 0.757953715
108 RY*(3)C4 s(42.13%)p0.27(11.45%)d1.10(46.41%) 0.000740546 - 1.162911931
109 RY*(4)C4 s(0.00%)p1.00(18.52%)d4.40(81.48%) 0.000287652 - 0.653828367
110 RY*(5)C4 s(16.23%)p2.95(47.83%)d2.22(35.95%) 0.000275255 - 2.362874253
111 RY*(6)C4 s(0.00%)p1.00(54.11%)d0.85(45.89%) 0.000170037 - 1.213520420
112 RY*(7)C4 s(29.30%)p1.09(31.91%)d1.32(38.79%) 0.000155492 - 1.334822526
113 RY*(8)C4 s(19.80%)p3.07(60.77%)d0.98(19.43%) 0.000158503 - 1.404712935
114 RY*(9)C4 s(0.00%)p1.00(37.89%)d1.64(62.11%) 0.000113966 - 1.614538708
115 RY*(10)C4 s(1.82%)p10.44(18.98%)d43.58(79.20%) 0.000079275 - 2.081657024
116 RY*(11)C4 s(21.30%)p2.34(49.78%)d1.36(28.92%) 0.000053117 - 3.066780263
117 RY*(12)C4 s(17.38%)p2.52(43.83%)d2.23(38.79%) 0.000031919 - 2.066627792
118 RY*(13)C4 s(4.10%)p14.21(58.25%)d9.18(37.65%) 0.000004599 - 1.297037077
119 RY*(14)C4 s(21.38%)p0.47(10.02%)d3.21(68.60%) 0.000003052 - 2.586720128
120 RY*(15)C4 s(23.04%)p2.21(50.80%)d1.14(26.17%) 0.000001690 - 2.308809686
121 RY*(16)C4 s(0.00%)p1.00(0.28%)d99.99(99.72%) 0.000000000 - 2.604753499
122 RY*(17)C4 s(98.74%)p0.01(0.62%)d0.01(0.64%) 0.000001716 - 21.152181293
123 RY*(18)C4 s(0.00%)p1.00(4.90%)d19.39(95.10%) -0.000000000 - 2.012451738
124 RY*(19)C4 s(3.18%)p10.56(33.60%)d19.87(63.21%) 0.000003410 - 1.599926121
125 RY*(20)C4 s(0.00%)p1.00(85.68%)d0.17(14.32%) 0.000000000 - 0.192825942
126 RY*(21)C4 s(0.00%)p1.00(98.77%)d0.01(1.23%) 0.000000000 - 2.544878356
127 RY*(22)C4 s(1.23%)p1.44(1.76%)d79.14(97.01%) 0.000000779 - 3.240501218
128 RY*(1)C5 s(2.83%)p30.97(87.57%)d3.39(9.60%) 0.006586770 - 0.948310300
129 RY*(2)C5 s(0.16%)p99.99(96.41%)d21.59(3.44%) 0.005350667 - 0.955253765
130 RY*(3)C5 s(11.06%)p3.83(42.42%)d4.20(46.51%) 0.000899109 - 1.226095175
131 RY*(4)C5 s(0.00%)p1.00(31.60%)d2.16(68.40%) 0.000797769 - 1.644026851
132 RY*(5)C5 s(29.26%)p1.06(30.89%)d1.36(39.85%) 0.000333423 - 2.052536431
133 RY*(6)C5 s(43.74%)p0.11(4.91%)d1.17(51.35%) 0.000212145 - 2.334359963
134 RY*(7)C5 s(0.00%)p1.00(13.25%)d6.55(86.75%) 0.000165373 - 0.805332985
135 RY*(8)C5 s(23.85%)p0.72(17.07%)d2.48(59.08%) 0.000125934 - 1.608995988
136 RY*(9)C5 s(13.24%)p1.78(23.60%)d4.77(63.15%) 0.000067683 - 2.002953013
137 RY*(10)C5 s(0.00%)p1.00(57.03%)d0.75(42.97%) 0.000041353 - 1.229284977
138 RY*(11)C5 s(10.12%)p3.46(34.98%)d5.42(54.90%) 0.000021858 - 3.609812682
139 RY*(12)C5 s(10.58%)p2.87(30.37%)d5.58(59.06%) 0.000025347 - 2.692540781
140 RY*(13)C5 s(4.57%)p19.00(86.74%)d1.90(8.70%) 0.000002862 - 2.875822247
141 RY*(14)C5 s(91.44%)p0.01(1.23%)d0.08(7.33%) 0.000001325 - 18.265210622
142 RY*(15)C5 s(0.00%)p1.00(7.08%)d13.13(92.92%) -0.000000000 - 2.423626620
143 RY*(16)C5 s(0.00%)p1.00(21.59%)d3.63(78.41%) -0.000000000 - 1.548068563
144 RY*(17)C5 s(27.50%)p0.30(8.21%)d2.34(64.29%) 0.000003722 - 1.813734697
145 RY*(18)C5 s(28.48%)p1.91(54.45%)d0.60(17.07%) 0.000003897 - 2.057258432
146 RY*(19)C5 s(1.34%)p58.60(78.71%)d14.85(19.94%) 0.000001270 - 0.611941515
147 RY*(20)C5 s(0.00%)p1.00(74.58%)d0.34(25.42%) 0.000000000 - 0.617187457
148 RY*(21)C5 s(0.00%)p1.00(94.99%)d0.05(5.01%) -0.000000000 - 2.532619363
149 RY*(22)C5 s(1.91%)p1.41(2.68%)d50.03(95.41%) 0.000000779 - 3.108141546
150 RY*(1)N6 s(0.16%)p99.99(92.26%)d48.78(7.58%) 0.004809522 - 0.755584107
151 RY*(2)N6 s(0.93%)p98.09(91.11%)d8.57(7.96%) 0.001272111 - 0.948573709
152 RY*(3)N6 s(5.03%)p9.20(46.25%)d9.70(48.72%) 0.000447824 - 2.682142342
153 RY*(4)N6 s(21.15%)p0.96(20.34%)d2.77(58.51%) 0.000357240 - 1.725184592
154 RY*(5)N6 s(0.00%)p1.00(48.54%)d1.06(51.46%) 0.000260905 - 1.326517041
155 RY*(6)N6 s(15.25%)p0.81(12.30%)d4.75(72.46%) 0.000124935 - 1.283897715
156 RY*(7)N6 s(0.00%)p1.00(25.59%)d2.91(74.41%) 0.000111780 - 3.448831408
157 RY*(8)N6 s(55.81%)p0.14(8.01%)d0.65(36.18%) 0.000078354 - 1.799564569
158 RY*(9)N6 s(21.64%)p1.11(23.99%)d2.51(54.37%) 0.000024866 - 2.089188199
159 RY*(10)N6 s(5.59%)p14.22(79.51%)d2.67(14.90%) 0.000019555 - 2.546591376
160 RY*(11)N6 s(0.00%)p1.00(98.97%)d0.01(1.03%) 0.000000725 - 0.651642592
161 RY*(12)N6 s(44.43%)p0.62(27.64%)d0.63(27.93%) 0.000010482 - 1.837954956
162 RY*(13)N6 s(99.50%)p0.00(0.35%)d0.00(0.15%) 0.000000047 - 34.812301748
163 RY*(14)N6 s(10.32%)p3.03(31.26%)d5.66(58.42%) 0.000003562 - 3.122161642
164 RY*(15)N6 s(0.00%)p1.00(0.74%)d99.99(99.26%) 0.000000170 - 1.513023716
165 RY*(16)N6 s(0.00%)p1.00(99.37%)d0.01(0.63%) 0.000000175 - 3.425855287
166 RY*(17)N6 s(0.00%)p1.00(27.17%)d2.68(72.83%) 0.000003447 - 1.085655024
167 RY*(18)N6 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000093 - 4.706020795
168 RY*(19)N6 s(7.30%)p7.75(56.58%)d4.95(36.12%) 0.000008048 - 2.189316002
169 RY*(20)N6 s(4.36%)p19.78(86.33%)d2.13(9.30%) 0.000007567 - 3.828600725
170 RY*(21)N6 s(7.84%)p3.10(24.31%)d8.66(67.86%) 0.000002727 - 3.699886876
171 RY*(22)N6 s(0.78%)p1.10(0.85%)d99.99(98.37%) 0.000001174 - 4.725011453
172 RY*(1)H7 s(96.84%)p0.03(3.16%) 0.000252797 - 0.849277034
173 RY*(2)H7 s(94.15%)p0.06(5.85%) 0.000188743 - 1.987705922
174 RY*(3)H7 s(0.00%)p1.00(100.00%) 0.000133493 - 1.685733024
175 RY*(4)H7 s(5.40%)p17.52(94.60%) 0.000029110 - 2.299775969
176 RY*(5)H7 s(3.65%)p26.37(96.35%) 0.000022831 - 2.463813144
177 RY*(1)H8 s(99.67%)p0.00(0.33%) 0.000499376 - 1.029292486
178 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000209211 - 1.743913537
179 RY*(3)H8 s(91.09%)p0.10(8.91%) 0.000179797 - 1.715342753
180 RY*(4)H8 s(7.52%)p12.31(92.48%) 0.000054859 - 2.459123092
181 RY*(5)H8 s(1.77%)p55.63(98.23%) 0.000033206 - 2.370829391
182 RY*(1)F9 s(2.31%)p41.40(95.84%)d0.80(1.84%) 0.001805574 - 0.505468174
183 RY*(2)F9 s(0.00%)p1.00(86.94%)d0.15(13.06%) 0.000962287 - 0.637776114
184 RY*(3)F9 s(88.87%)p0.09(8.02%)d0.03(3.10%) 0.000660269 - 1.125620239
185 RY*(4)F9 s(5.85%)p15.79(92.33%)d0.31(1.82%) 0.000255490 - 0.410543694
186 RY*(5)F9 s(4.61%)p10.33(47.62%)d10.36(47.77%) 0.000055503 - 2.973888642
187 RY*(6)F9 s(0.00%)p1.00(69.87%)d0.43(30.13%) 0.000047684 - 1.238489949
188 RY*(7)F9 s(1.53%)p59.45(91.07%)d4.83(7.40%) 0.000028672 - 2.532268393
189 RY*(8)F9 s(99.86%)p0.00(0.13%)d0.00(0.01%) 0.000000033 - 66.366801917
190 RY*(9)F9 s(0.81%)p99.99(90.71%)d10.47(8.48%) 0.000003476 - 3.993592211
191 RY*(10)F9 s(0.01%)p99.99(99.80%)d18.62(0.19%) 0.000000425 - 6.061218538
192 RY*(11)F9 s(92.19%)p0.06(5.33%)d0.03(2.48%) 0.000004271 - 1.287624143
193 RY*(12)F9 s(0.00%)p1.00(99.73%)d0.00(0.27%) 0.000000048 - 6.033014201
194 RY*(13)F9 s(1.00%)p17.21(17.18%)d81.99(81.83%) 0.000006389 - 2.693281950
195 RY*(14)F9 s(0.06%)p31.74(1.81%)d99.99(98.13%) 0.000000815 - 9.155040402
196 RY*(15)F9 s(0.00%)p1.00(8.08%)d11.38(91.92%) 0.000000171 - 1.860968368
197 RY*(16)F9 s(0.00%)p1.00(0.76%)d99.99(99.24%) 0.000000008 - 8.738567379
198 RY*(17)F9 s(0.00%)p1.00(33.92%)d1.95(66.08%) 0.000003251 - 2.042844518
199 RY*(18)F9 s(0.00%)p1.00(0.79%)d99.99(99.21%) 0.000000025 - 8.834243275
200 RY*(19)F9 s(1.79%)p24.62(44.18%)d30.12(54.03%) 0.000008834 - 2.086348468
201 RY*(20)F9 s(0.29%)p4.83(1.39%)d99.99(98.33%) 0.000000373 - 9.065353831
202 RY*(21)F9 s(0.79%)p5.54(4.39%)d99.99(94.81%) 0.000006117 - 2.223527565
203 RY*(22)F9 s(0.02%)p22.67(0.44%)d99.99(99.54%) 0.000000313 - 8.938084206
204 RY*(1)H10 s(99.11%)p0.01(0.89%) 0.000757520 - 1.107556660
205 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000492530 - 1.678305200
206 RY*(3)H10 s(85.47%)p0.17(14.53%) 0.000298662 - 1.957088394
207 RY*(4)H10 s(8.03%)p11.45(91.97%) 0.000160397 - 2.218807465
208 RY*(5)H10 s(7.45%)p12.43(92.55%) 0.000017861 - 2.451803073
209 RY*(1)H11 s(98.04%)p0.02(1.96%) 0.000217803 - 1.350486870
210 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000121296 - 1.663119148
211 RY*(3)H11 s(92.80%)p0.08(7.20%) 0.000110634 - 1.429926255
212 RY*(4)H11 s(2.89%)p33.61(97.11%) 0.000043056 - 2.546069212
213 RY*(5)H11 s(6.32%)p14.82(93.68%) 0.000020242 - 2.195140987

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-N2 208, 209 1.988060315 - -1.100504465
2 BD(1)C1-N6 210, 211 1.988060852 - -1.099139531
3 BD(2)C1-N6 212, 213 1.719420069 - -0.545697671
4 BD(1)C1-H11 214, 215 1.980166238 - -0.775838160
5 BD(1)N2-C3 216, 217 1.989810963 - -1.124168264
6 BD(2)N2-C3 218, 219 1.819836348 - -0.615538765
7 BD(1)N2-H10 220, 221 1.983085781 - -0.931066196
8 BD(1)C3-C4 222, 223 1.983210371 - -0.984390183
9 BD(1)C3-F9 224, 225 1.995190209 - -1.319939929
10 BD(1)C4-C5 226, 227 1.980453996 - -0.952749057
11 BD(2)C4-C5 228, 229 1.565424630 - -0.488063239
12 BD(1)C4-H8 230, 231 1.973702881 - -0.753293047
13 BD(1)C5-N6 232, 233 1.986321555 - -1.052038930
14 BD(1)C5-H7 234, 235 1.981069951 - -0.743030581
15 CR(1)C1 236 1.999358671 - -10.366586427
16 CR(1)N2 237 1.999255875 - -14.463453139
17 CR(1)C3 238 1.998794466 - -10.443576013
18 CR(1)C4 239 1.999029655 - -10.277436836
19 CR(1)C5 240 1.999238750 - -10.322210156
20 CR(1)N6 241 1.999406537 - -14.356948109
21 CR(1)F9 242 1.999905668 - -24.672883233
22 LP(1)N6 243 1.902477542 - -0.563228596
23 LP(1)F9 244 1.989256780 - -1.274041263
24 LP(2)F9 245 1.956657368 - -0.662358331
25 LP(3)F9 246 1.882100569 - -0.659717681
26 RY*(1)C1 247 0.007405761 - 1.081902127
27 RY*(2)C1 248 0.005125043 - 0.927257460
28 RY*(3)C1 249 0.001099244 - 1.056825960
29 RY*(4)C1 250 0.001032425 - 1.951028692
30 RY*(5)C1 251 0.000848708 - 0.529818452
31 RY*(6)C1 252 0.000531539 - 1.018047950
32 RY*(7)C1 253 0.000177696 - 3.079891101
33 RY*(8)C1 254 0.000102997 - 1.330416757
34 RY*(9)C1 255 0.000092553 - 0.684958051
35 RY*(10)C1 256 0.000069746 - 2.888615725
36 RY*(11)C1 257 0.000030533 - 4.465534323
37 RY*(12)C1 258 0.000016688 - 1.570752471
38 RY*(13)C1 259 0.000016196 - 2.381584156
39 RY*(14)C1 260 0.000007894 - 3.138285027
40 RY*(15)C1 261 0.000003323 - 15.348805637
41 RY*(16)C1 262 -0.000000000 - 2.556116322
42 RY*(17)C1 263 -0.000000000 - 0.145519084
43 RY*(18)C1 264 -0.000000000 - 2.343304580
44 RY*(19)C1 265 0.000000000 - 2.473554461
45 RY*(20)C1 266 0.000004374 - 0.385623493
46 RY*(21)C1 267 0.000004066 - 3.494738285
47 RY*(22)C1 268 0.000008398 - 3.397232245
48 RY*(1)N2 269 0.003419069 - 1.133823060
49 RY*(2)N2 270 0.001292744 - 0.951156937
50 RY*(3)N2 271 0.000979877 - 0.563019318
51 RY*(4)N2 272 0.000905853 - 1.692030895
52 RY*(5)N2 273 0.000520832 - 1.463572616
53 RY*(6)N2 274 0.000418115 - 1.975709441
54 RY*(7)N2 275 0.000319425 - 1.542953692
55 RY*(8)N2 276 0.000164829 - 0.987157049
56 RY*(9)N2 277 0.000090911 - 1.282887667
57 RY*(10)N2 278 0.000054197 - 3.939201607
58 RY*(11)N2 279 0.000056865 - 1.685042161
59 RY*(12)N2 280 0.000026063 - 2.212692426
60 RY*(13)N2 281 0.000023337 - 2.376546533
61 RY*(14)N2 282 0.000007541 - 2.847578458
62 RY*(15)N2 283 0.000000097 - 34.636658764
63 RY*(16)N2 284 -0.000000000 - 4.288585372
64 RY*(17)N2 285 -0.000000000 - 0.409178790
65 RY*(18)N2 286 -0.000000000 - 3.823553902
66 RY*(19)N2 287 0.000000000 - 3.491389876
67 RY*(20)N2 288 0.000002192 - 4.418986087
68 RY*(21)N2 289 0.000001635 - 2.997202135
69 RY*(22)N2 290 0.000000437 - 4.623015730
70 RY*(1)C3 291 0.008703182 - 0.975816233
71 RY*(2)C3 292 0.005129858 - 1.388751659
72 RY*(3)C3 293 0.003098113 - 1.292375517
73 RY*(4)C3 294 0.001904105 - 1.842944083
74 RY*(5)C3 295 0.001798994 - 1.484873013
75 RY*(6)C3 296 0.001639572 - 1.829407786
76 RY*(7)C3 297 0.000569661 - 1.489530185
77 RY*(8)C3 298 0.000309287 - 2.301698336
78 RY*(9)C3 299 0.000135848 - 1.834615169
79 RY*(10)C3 300 0.000134890 - 1.083753647
80 RY*(11)C3 301 0.000134536 - 3.971097109
81 RY*(12)C3 302 0.000046239 - 4.431705062
82 RY*(13)C3 303 0.000014689 - 2.535938102
83 RY*(14)C3 304 0.000003528 - 1.689744845
84 RY*(15)C3 305 0.000005413 - 9.691607579
85 RY*(16)C3 306 0.000010318 - 5.644828306
86 RY*(17)C3 307 0.000009994 - 2.158541507
87 RY*(18)C3 308 0.000000000 - 1.971774872
88 RY*(19)C3 309 0.000000000 - 2.258523789
89 RY*(20)C3 310 -0.000000000 - 0.672392130
90 RY*(21)C3 311 0.000000000 - 1.922237125
91 RY*(22)C3 312 0.000004824 - 3.147017130
92 RY*(1)C4 313 0.003717950 - 1.341370626
93 RY*(2)C4 314 0.001832103 - 0.757953715
94 RY*(3)C4 315 0.000740546 - 1.162911931
95 RY*(4)C4 316 0.000287652 - 0.653828367
96 RY*(5)C4 317 0.000275255 - 2.362874253
97 RY*(6)C4 318 0.000170037 - 1.213520420
98 RY*(7)C4 319 0.000155492 - 1.334822526
99 RY*(8)C4 320 0.000158503 - 1.404712935
100 RY*(9)C4 321 0.000113966 - 1.614538708
101 RY*(10)C4 322 0.000079275 - 2.081657024
102 RY*(11)C4 323 0.000053117 - 3.066780263
103 RY*(12)C4 324 0.000031919 - 2.066627792
104 RY*(13)C4 325 0.000004599 - 1.297037077
105 RY*(14)C4 326 0.000003052 - 2.586720128
106 RY*(15)C4 327 0.000001690 - 2.308809686
107 RY*(16)C4 328 0.000000000 - 2.604753499
108 RY*(17)C4 329 0.000001716 - 21.152181293
109 RY*(18)C4 330 0.000000000 - 2.012451738
110 RY*(19)C4 331 0.000003410 - 1.599926121
111 RY*(20)C4 332 0.000000000 - 0.192825942
112 RY*(21)C4 333 0.000000000 - 2.544878356
113 RY*(22)C4 334 0.000000779 - 3.240501218
114 RY*(1)C5 335 0.006586770 - 0.948310300
115 RY*(2)C5 336 0.005350667 - 0.955253765
116 RY*(3)C5 337 0.000899109 - 1.226095175
117 RY*(4)C5 338 0.000797769 - 1.644026851
118 RY*(5)C5 339 0.000333423 - 2.052536431
119 RY*(6)C5 340 0.000212145 - 2.334359963
120 RY*(7)C5 341 0.000165373 - 0.805332985
121 RY*(8)C5 342 0.000125934 - 1.608995988
122 RY*(9)C5 343 0.000067683 - 2.002953013
123 RY*(10)C5 344 0.000041353 - 1.229284977
124 RY*(11)C5 345 0.000021858 - 3.609812682
125 RY*(12)C5 346 0.000025347 - 2.692540781
126 RY*(13)C5 347 0.000002862 - 2.875822247
127 RY*(14)C5 348 0.000001325 - 18.265210622
128 RY*(15)C5 349 0.000000000 - 2.423626620
129 RY*(16)C5 350 -0.000000000 - 1.548068563
130 RY*(17)C5 351 0.000003722 - 1.813734697
131 RY*(18)C5 352 0.000003897 - 2.057258432
132 RY*(19)C5 353 0.000001270 - 0.611941515
133 RY*(20)C5 354 0.000000000 - 0.617187457
134 RY*(21)C5 355 -0.000000000 - 2.532619363
135 RY*(22)C5 356 0.000000779 - 3.108141546
136 RY*(1)N6 357 0.004809522 - 0.755584107
137 RY*(2)N6 358 0.001272111 - 0.948573709
138 RY*(3)N6 359 0.000447824 - 2.682142342
139 RY*(4)N6 360 0.000357240 - 1.725184592
140 RY*(5)N6 361 0.000260905 - 1.326517041
141 RY*(6)N6 362 0.000124935 - 1.283897715
142 RY*(7)N6 363 0.000111780 - 3.448831408
143 RY*(8)N6 364 0.000078354 - 1.799564569
144 RY*(9)N6 365 0.000024866 - 2.089188199
145 RY*(10)N6 366 0.000019555 - 2.546591376
146 RY*(11)N6 367 0.000000725 - 0.651642592
147 RY*(12)N6 368 0.000010482 - 1.837954956
148 RY*(13)N6 369 0.000000047 - 34.812301748
149 RY*(14)N6 370 0.000003562 - 3.122161642
150 RY*(15)N6 371 0.000000170 - 1.513023716
151 RY*(16)N6 372 0.000000175 - 3.425855287
152 RY*(17)N6 373 0.000003447 - 1.085655024
153 RY*(18)N6 374 0.000000093 - 4.706020795
154 RY*(19)N6 375 0.000008048 - 2.189316002
155 RY*(20)N6 376 0.000007567 - 3.828600725
156 RY*(21)N6 377 0.000002727 - 3.699886876
157 RY*(22)N6 378 0.000001174 - 4.725011453
158 RY*(1)H7 379 0.000252797 - 0.849277034
159 RY*(2)H7 380 0.000188743 - 1.987705922
160 RY*(3)H7 381 0.000133493 - 1.685733024
161 RY*(4)H7 382 0.000029110 - 2.299775969
162 RY*(5)H7 383 0.000022831 - 2.463813144
163 RY*(1)H8 384 0.000499376 - 1.029292486
164 RY*(2)H8 385 0.000209211 - 1.743913537
165 RY*(3)H8 386 0.000179797 - 1.715342753
166 RY*(4)H8 387 0.000054859 - 2.459123092
167 RY*(5)H8 388 0.000033206 - 2.370829391
168 RY*(1)F9 389 0.001805574 - 0.505468174
169 RY*(2)F9 390 0.000962287 - 0.637776114
170 RY*(3)F9 391 0.000660269 - 1.125620239
171 RY*(4)F9 392 0.000255490 - 0.410543694
172 RY*(5)F9 393 0.000055503 - 2.973888642
173 RY*(6)F9 394 0.000047684 - 1.238489949
174 RY*(7)F9 395 0.000028672 - 2.532268393
175 RY*(8)F9 396 0.000000033 - 66.366801917
176 RY*(9)F9 397 0.000003476 - 3.993592211
177 RY*(10)F9 398 0.000000425 - 6.061218538
178 RY*(11)F9 399 0.000004271 - 1.287624143
179 RY*(12)F9 400 0.000000048 - 6.033014201
180 RY*(13)F9 401 0.000006389 - 2.693281950
181 RY*(14)F9 402 0.000000815 - 9.155040402
182 RY*(15)F9 403 0.000000171 - 1.860968368
183 RY*(16)F9 404 0.000000008 - 8.738567379
184 RY*(17)F9 405 0.000003251 - 2.042844518
185 RY*(18)F9 406 0.000000025 - 8.834243275
186 RY*(19)F9 407 0.000008834 - 2.086348468
187 RY*(20)F9 408 0.000000373 - 9.065353831
188 RY*(21)F9 409 0.000006117 - 2.223527565
189 RY*(22)F9 410 0.000000313 - 8.938084206
190 RY*(1)H10 411 0.000757520 - 1.107556660
191 RY*(2)H10 412 0.000492530 - 1.678305200
192 RY*(3)H10 413 0.000298662 - 1.957088394
193 RY*(4)H10 414 0.000160397 - 2.218807465
194 RY*(5)H10 415 0.000017861 - 2.451803073
195 RY*(1)H11 416 0.000217803 - 1.350486870
196 RY*(2)H11 417 0.000121296 - 1.663119148
197 RY*(3)H11 418 0.000110634 - 1.429926255
198 RY*(4)H11 419 0.000043056 - 2.546069212
199 RY*(5)H11 420 0.000020242 - 2.195140987
200 BD*(1)C1-N2 0.042520754 - 0.202716458
201 BD*(1)C1-N6 0.011860387 - 0.333724749
202 BD*(2)C1-N6 0.243463075 - -0.226336409
203 BD*(1)C1-H11 0.022937440 - 0.177772642
204 BD*(1)N2-C3 0.041316071 - 0.209583693
205 BD*(2)N2-C3 0.542377175 - -0.301521765
206 BD*(1)N2-H10 0.014540201 - 0.138331888
207 BD*(1)C3-C4 0.024447238 - 0.306435337
208 BD*(1)C3-F9 0.028222390 - 0.067768632
209 BD*(1)C4-C5 0.023209164 - 0.319313604
210 BD*(2)C4-C5 0.214886186 - -0.205469521
211 BD*(1)C4-H8 0.009783055 - 0.211225930
212 BD*(1)C5-N6 0.014131070 - 0.285108258
213 BD*(1)C5-H7 0.020984391 - 0.216011494

Quote

We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart"