WebMO Job Summary

301082: C6H5N3 benzotriazole, 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 C6H5N3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -395.981822047 Hartree
Dipole Moment 4.1007 Debye
Server class (302046)
CPU time 362.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.0343842 0.13457257154
b 1.6806532 0.05606055640
c 1.1864141 0.03957451458

Partial Charges

Atom Symbol Charge
1 C -0.316829  
2 C -0.035907  
3 C -0.053181  
4 C -0.297832  
5 C 0.222780  
6 C 0.365771  
7 N -0.302014  
8 N 0.037906  
9 N -0.281170  
10 H 0.281416  
11 H 0.108315  
12 H 0.088820  
13 H 0.089016  
14 H 0.092910  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.40549
2 - 2 - -14.3915
3 - 2 - -14.34706
4 - 2 - -10.233
5 - 2 - -10.21037
6 - 2 - -10.20059
7 - 2 - -10.19549
8 - 2 - -10.1938
9 - 2 - -10.18884
10 - 2 - -1.10868
11 - 2 - -0.92102
12 - 2 - -0.88096
13 - 2 - -0.78987
14 - 2 - -0.77078
15 - 2 - -0.66541
16 - 2 - -0.65546
17 - 2 - -0.6343
18 - 2 - -0.5686
19 - 2 - -0.53765
20 - 2 - -0.48451
21 - 2 - -0.4831
22 - 2 - -0.46782
23 - 2 - -0.46107
24 - 2 - -0.39383
25 - 2 - -0.38463
26 - 2 - -0.37391
27 - 2 - -0.34972
28 - 2 - -0.33689
29 - 2 - -0.28338
30 - 2 - -0.26656
31 - 2 - -0.25478
32 - 0 - -0.05889
33 - 0 - -0.01047
34 - 0 - -0.00714
35 - 0 - 0.00591
36 - 0 - 0.01041
37 - 0 - 0.02087
38 - 0 - 0.0386
39 - 0 - 0.04089
40 - 0 - 0.05521
41 - 0 - 0.05958
42 - 0 - 0.07931
43 - 0 - 0.08068
44 - 0 - 0.08476
45 - 0 - 0.08839
46 - 0 - 0.1075
47 - 0 - 0.1211
48 - 0 - 0.12144
49 - 0 - 0.1258
50 - 0 - 0.13266
51 - 0 - 0.13375
52 - 0 - 0.14638
53 - 0 - 0.15177
54 - 0 - 0.15928
55 - 0 - 0.16908
56 - 0 - 0.17429
57 - 0 - 0.1752
58 - 0 - 0.18309
59 - 0 - 0.18436
60 - 0 - 0.18552
61 - 0 - 0.19536
62 - 0 - 0.19839
63 - 0 - 0.20769
64 - 0 - 0.2204
65 - 0 - 0.22412
66 - 0 - 0.23104
67 - 0 - 0.2342
68 - 0 - 0.24427
69 - 0 - 0.24828
70 - 0 - 0.25656
71 - 0 - 0.26229
72 - 0 - 0.26629
73 - 0 - 0.2681
74 - 0 - 0.27442
75 - 0 - 0.29396
76 - 0 - 0.30545
77 - 0 - 0.31095
78 - 0 - 0.33554
79 - 0 - 0.34827
80 - 0 - 0.3657
81 - 0 - 0.37221
82 - 0 - 0.39801
83 - 0 - 0.42059
84 - 0 - 0.42374
85 - 0 - 0.45791
86 - 0 - 0.47566
87 - 0 - 0.49113
88 - 0 - 0.50115
89 - 0 - 0.50487
90 - 0 - 0.51169
91 - 0 - 0.52322
92 - 0 - 0.54211
93 - 0 - 0.54989
94 - 0 - 0.56136
95 - 0 - 0.58928
96 - 0 - 0.58941
97 - 0 - 0.60226
98 - 0 - 0.61801
99 - 0 - 0.61887
100 - 0 - 0.63315
101 - 0 - 0.65023
102 - 0 - 0.65555
103 - 0 - 0.66212
104 - 0 - 0.68859
105 - 0 - 0.69
106 - 0 - 0.72352
107 - 0 - 0.74202
108 - 0 - 0.74241
109 - 0 - 0.74818
110 - 0 - 0.75918
111 - 0 - 0.76649
112 - 0 - 0.77802
113 - 0 - 0.78806
114 - 0 - 0.79156
115 - 0 - 0.80363
116 - 0 - 0.81048
117 - 0 - 0.81884
118 - 0 - 0.83147
119 - 0 - 0.84382
120 - 0 - 0.85197
121 - 0 - 0.85263
122 - 0 - 0.87929
123 - 0 - 0.88733
124 - 0 - 0.89336
125 - 0 - 0.89576
126 - 0 - 0.93483
127 - 0 - 0.97324
128 - 0 - 0.97601
129 - 0 - 0.99324
130 - 0 - 0.99913
131 - 0 - 1.05268
132 - 0 - 1.06411
133 - 0 - 1.10113
134 - 0 - 1.14135
135 - 0 - 1.14278
136 - 0 - 1.14799
137 - 0 - 1.18072
138 - 0 - 1.1918
139 - 0 - 1.21818
140 - 0 - 1.26741
141 - 0 - 1.28035
142 - 0 - 1.29095
143 - 0 - 1.29958
144 - 0 - 1.30281
145 - 0 - 1.30776
146 - 0 - 1.33394
147 - 0 - 1.37122
148 - 0 - 1.38892
149 - 0 - 1.41318
150 - 0 - 1.42697
151 - 0 - 1.48482
152 - 0 - 1.49462
153 - 0 - 1.52369
154 - 0 - 1.52773
155 - 0 - 1.5513
156 - 0 - 1.57692
157 - 0 - 1.59737
158 - 0 - 1.60152
159 - 0 - 1.64275
160 - 0 - 1.69777
161 - 0 - 1.69789
162 - 0 - 1.72133
163 - 0 - 1.77764
164 - 0 - 1.79429
165 - 0 - 1.82358
166 - 0 - 1.8482
167 - 0 - 1.88557
168 - 0 - 1.89277
169 - 0 - 1.91886
170 - 0 - 1.94192
171 - 0 - 1.94988
172 - 0 - 2.0104
173 - 0 - 2.02115
174 - 0 - 2.08377
175 - 0 - 2.14476
176 - 0 - 2.17811
177 - 0 - 2.2362
178 - 0 - 2.26728
179 - 0 - 2.30438
180 - 0 - 2.35316
181 - 0 - 2.53636
182 - 0 - 2.59618
183 - 0 - 2.61634
184 - 0 - 2.63171
185 - 0 - 2.63901
186 - 0 - 2.69845
187 - 0 - 2.73545
188 - 0 - 2.74091
189 - 0 - 2.75369
190 - 0 - 2.77913
191 - 0 - 2.81832
192 - 0 - 2.8289
193 - 0 - 2.84383
194 - 0 - 2.89624
195 - 0 - 2.9259
196 - 0 - 2.93799
197 - 0 - 3.04047
198 - 0 - 3.07394
199 - 0 - 3.09274
200 - 0 - 3.1116
201 - 0 - 3.1176
202 - 0 - 3.19676
203 - 0 - 3.25605
204 - 0 - 3.26232
205 - 0 - 3.28958
206 - 0 - 3.29236
207 - 0 - 3.32051
208 - 0 - 3.34181
209 - 0 - 3.35439
210 - 0 - 3.38402
211 - 0 - 3.38955
212 - 0 - 3.41513
213 - 0 - 3.44696
214 - 0 - 3.4788
215 - 0 - 3.50214
216 - 0 - 3.54476
217 - 0 - 3.56242
218 - 0 - 3.56475
219 - 0 - 3.57475
220 - 0 - 3.58377
221 - 0 - 3.62636
222 - 0 - 3.64132
223 - 0 - 3.67943
224 - 0 - 3.71855
225 - 0 - 3.72896
226 - 0 - 3.74334
227 - 0 - 3.76025
228 - 0 - 3.81512
229 - 0 - 3.8404
230 - 0 - 3.87343
231 - 0 - 3.91986
232 - 0 - 3.92231
233 - 0 - 3.92587
234 - 0 - 3.96776
235 - 0 - 3.97979
236 - 0 - 3.99738
237 - 0 - 4.0015
238 - 0 - 4.11871
239 - 0 - 4.1625
240 - 0 - 4.27403
241 - 0 - 4.40864
242 - 0 - 4.5684
243 - 0 - 4.59771
244 - 0 - 4.69633
245 - 0 - 4.7429
246 - 0 - 4.77092
247 - 0 - 4.78124
248 - 0 - 4.85645
249 - 0 - 4.89299
250 - 0 - 4.95913
251 - 0 - 4.98162
252 - 0 - 5.01129
253 - 0 - 5.03869
254 - 0 - 5.04937
255 - 0 - 5.14113
256 - 0 - 5.17173
257 - 0 - 5.23025
258 - 0 - 5.25607
259 - 0 - 5.32766
260 - 0 - 5.35207
261 - 0 - 5.41608
262 - 0 - 5.55269
263 - 0 - 5.60764
264 - 0 - 6.00491
265 - 0 - 23.67328
266 - 0 - 23.99004
267 - 0 - 24.04087
268 - 0 - 24.09843
269 - 0 - 24.11494
270 - 0 - 24.19069
271 - 0 - 35.53233
272 - 0 - 35.60882
273 - 0 - 35.74773
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.23119  
2 C -0.18432  
3 C -0.21762  
4 C -0.17793  
5 C 0.07323  
6 C 0.11550  
7 N -0.36055  
8 N -0.03723  
9 N -0.24653  
10 H 0.41160  
11 H 0.22238  
12 H 0.20987  
13 H 0.20891  
14 H 0.21387  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999055153 - -10.052534242
2 C1 Val(2S) 0.939156390 - -0.179515384
3 C1 Ryd(3S) 0.001740072 - 1.063957065
4 C1 Ryd(4S) 0.000080869 - 1.134830084
5 C1 Ryd(5S) 0.000011260 - 21.314350524
6 C1 Val(2p) 1.052303592 - -0.073113734
7 C1 Ryd(4p) 0.003987894 - 0.874578233
8 C1 Ryd(3p) 0.000443763 - 0.578856217
9 C1 Ryd(5p) 0.000179872 - 3.230173532
10 C1 Val(2p) 1.179463940 - -0.081460840
11 C1 Ryd(4p) 0.005154208 - 1.267878784
12 C1 Ryd(3p) 0.000253469 - 0.466364556
13 C1 Ryd(5p) 0.000116138 - 3.283707927
14 C1 Val(2p) 1.042697050 - -0.132687039
15 C1 Ryd(4p) 0.001170396 - 0.510573704
16 C1 Ryd(3p) 0.000370064 - 0.327987785
17 C1 Ryd(5p) 0.000021849 - 2.752496356
18 C1 Ryd(3d) 0.000951375 - 2.110815129
19 C1 Ryd(4d) 0.000238463 - 3.507325734
20 C1 Ryd(3d) 0.000274734 - 1.476492061
21 C1 Ryd(4d) 0.000100797 - 3.000243617
22 C1 Ryd(3d) 0.000409079 - 1.384291543
23 C1 Ryd(4d) 0.000042204 - 2.907760439
24 C1 Ryd(3d) 0.000542761 - 2.165185880
25 C1 Ryd(4d) 0.000876704 - 3.582823666
26 C1 Ryd(3d) 0.001480952 - 1.942196447
27 C1 Ryd(4d) 0.000065537 - 3.269884364
28 C2 Cor(1S) 1.999185153 - -10.050414574
29 C2 Val(2S) 0.951715001 - -0.186112359
30 C2 Ryd(3S) 0.001185889 - 1.217967744
31 C2 Ryd(4S) 0.000102718 - 1.340841196
32 C2 Ryd(5S) 0.000009701 - 21.151664113
33 C2 Val(2p) 1.137230305 - -0.068057557
34 C2 Ryd(4p) 0.006067182 - 1.031223425
35 C2 Ryd(3p) 0.000323478 - 0.384253807
36 C2 Ryd(5p) 0.000095624 - 3.429835128
37 C2 Val(2p) 1.085023883 - -0.065698854
38 C2 Ryd(4p) 0.005182832 - 0.810458069
39 C2 Ryd(3p) 0.000377133 - 0.576557450
40 C2 Ryd(5p) 0.000127811 - 3.438710537
41 C2 Val(2p) 0.991239474 - -0.125458248
42 C2 Ryd(4p) 0.001111371 - 0.493274878
43 C2 Ryd(3p) 0.000308426 - 0.308526586
44 C2 Ryd(5p) 0.000025800 - 2.745936907
45 C2 Ryd(3d) 0.000774606 - 2.215388472
46 C2 Ryd(4d) 0.000702124 - 3.573960655
47 C2 Ryd(3d) 0.000364566 - 1.331925233
48 C2 Ryd(4d) 0.000077517 - 2.967903089
49 C2 Ryd(3d) 0.000229741 - 1.392757205
50 C2 Ryd(4d) 0.000129591 - 3.026256847
51 C2 Ryd(3d) 0.000782444 - 1.998156357
52 C2 Ryd(4d) 0.000483676 - 3.522574095
53 C2 Ryd(3d) 0.001396373 - 1.786659312
54 C2 Ryd(4d) 0.000072291 - 3.278138426
55 C3 Cor(1S) 1.999175876 - -10.044157570
56 C3 Val(2S) 0.950784345 - -0.180875272
57 C3 Ryd(3S) 0.001199464 - 1.122033848
58 C3 Ryd(4S) 0.000094523 - 1.604624856
59 C3 Ryd(5S) 0.000008456 - 20.976232769
60 C3 Val(2p) 1.146317450 - -0.065861637
61 C3 Ryd(4p) 0.006152667 - 1.042929747
62 C3 Ryd(3p) 0.000342708 - 0.394133145
63 C3 Ryd(5p) 0.000102450 - 3.432915108
64 C3 Val(2p) 1.079754353 - -0.063492085
65 C3 Ryd(4p) 0.005079860 - 0.827189451
66 C3 Ryd(3p) 0.000378486 - 0.559118512
67 C3 Ryd(5p) 0.000147868 - 3.427689395
68 C3 Val(2p) 1.021456674 - -0.122710288
69 C3 Ryd(4p) 0.001317494 - 0.496310177
70 C3 Ryd(3p) 0.000320973 - 0.310048667
71 C3 Ryd(5p) 0.000029723 - 2.751513645
72 C3 Ryd(3d) 0.000698077 - 2.200705010
73 C3 Ryd(4d) 0.000695315 - 3.587428601
74 C3 Ryd(3d) 0.000342886 - 1.323433096
75 C3 Ryd(4d) 0.000064278 - 2.986799421
76 C3 Ryd(3d) 0.000186022 - 1.386602903
77 C3 Ryd(4d) 0.000128255 - 3.044089015
78 C3 Ryd(3d) 0.000841286 - 2.013810584
79 C3 Ryd(4d) 0.000532293 - 3.540749160
80 C3 Ryd(3d) 0.001395779 - 1.781844854
81 C3 Ryd(4d) 0.000074505 - 3.289382960
82 C4 Cor(1S) 1.999043882 - -10.044243990
83 C4 Val(2S) 0.945926342 - -0.173472608
84 C4 Ryd(4S) 0.001544020 - 1.196372546
85 C4 Ryd(3S) 0.000137575 - 0.799347402
86 C4 Ryd(5S) 0.000019402 - 21.564414930
87 C4 Val(2p) 1.052952947 - -0.060443084
88 C4 Ryd(4p) 0.004612547 - 0.848266235
89 C4 Ryd(3p) 0.000509135 - 0.532980442
90 C4 Ryd(5p) 0.000163058 - 3.381521109
91 C4 Val(2p) 1.184469049 - -0.071382416
92 C4 Ryd(4p) 0.006026996 - 1.256086824
93 C4 Ryd(3p) 0.000330192 - 0.375717401
94 C4 Ryd(5p) 0.000115098 - 3.434238387
95 C4 Val(2p) 0.975685269 - -0.120863472
96 C4 Ryd(4p) 0.001005161 - 0.513295378
97 C4 Ryd(3p) 0.000336529 - 0.314328716
98 C4 Ryd(5p) 0.000027065 - 2.785915610
99 C4 Ryd(3d) 0.001019899 - 2.128689073
100 C4 Ryd(4d) 0.000214762 - 3.513505769
101 C4 Ryd(3d) 0.000281887 - 1.513066444
102 C4 Ryd(4d) 0.000097299 - 2.981091790
103 C4 Ryd(3d) 0.000468528 - 1.418154639
104 C4 Ryd(4d) 0.000036959 - 2.877552711
105 C4 Ryd(3d) 0.000544368 - 2.210935036
106 C4 Ryd(4d) 0.000871003 - 3.570097172
107 C4 Ryd(3d) 0.001409692 - 1.975858463
108 C4 Ryd(4d) 0.000078708 - 3.251280340
109 C5 Cor(1S) 1.998914304 - -10.069172344
110 C5 Val(2S) 0.846337721 - -0.131461934
111 C5 Ryd(3S) 0.001903770 - 1.272350311
112 C5 Ryd(4S) 0.000171821 - 2.461940618
113 C5 Ryd(5S) 0.000019412 - 18.896767530
114 C5 Val(2p) 0.985777757 - -0.064063377
115 C5 Ryd(4p) 0.007707362 - 1.275526525
116 C5 Ryd(3p) 0.000525110 - 0.477803289
117 C5 Ryd(5p) 0.000164500 - 3.373193988
118 C5 Val(2p) 1.028187007 - -0.067256779
119 C5 Ryd(4p) 0.007949241 - 1.343385161
120 C5 Ryd(3p) 0.000771977 - 0.505207598
121 C5 Ryd(5p) 0.000165977 - 3.110888100
122 C5 Val(2p) 1.040593739 - -0.124220483
123 C5 Ryd(4p) 0.000756110 - 0.589329856
124 C5 Ryd(3p) 0.000373598 - 0.339451276
125 C5 Ryd(5p) 0.000088358 - 2.757476026
126 C5 Ryd(3d) 0.001005738 - 2.133402162
127 C5 Ryd(4d) 0.000647706 - 3.788515865
128 C5 Ryd(3d) 0.000789549 - 1.409478222
129 C5 Ryd(4d) 0.000156757 - 3.240128359
130 C5 Ryd(3d) 0.000306965 - 1.361109479
131 C5 Ryd(4d) 0.000161067 - 3.192680191
132 C5 Ryd(3d) 0.000845270 - 2.282761801
133 C5 Ryd(4d) 0.000827731 - 3.847168169
134 C5 Ryd(3d) 0.001464348 - 2.153082772
135 C5 Ryd(4d) 0.000157304 - 3.554206288
136 C6 Cor(1S) 1.998935848 - -10.088384637
137 C6 Val(2S) 0.831321782 - -0.137542037
138 C6 Ryd(3S) 0.001255569 - 1.236254954
139 C6 Ryd(4S) 0.000272075 - 1.315211543
140 C6 Ryd(5S) 0.000027288 - 20.162149916
141 C6 Val(2p) 0.940995004 - -0.059672978
142 C6 Ryd(4p) 0.004149389 - 1.346563873
143 C6 Ryd(3p) 0.000427510 - 0.449935338
144 C6 Ryd(5p) 0.000158071 - 3.326370420
145 C6 Val(2p) 1.080308554 - -0.089679280
146 C6 Ryd(4p) 0.005762611 - 1.461164971
147 C6 Ryd(3p) 0.000554924 - 0.442641900
148 C6 Ryd(5p) 0.000155787 - 3.042769763
149 C6 Val(2p) 1.012891735 - -0.136189581
150 C6 Ryd(4p) 0.000582258 - 0.611252929
151 C6 Ryd(3p) 0.000489919 - 0.283386461
152 C6 Ryd(5p) 0.000086880 - 2.754592554
153 C6 Ryd(3d) 0.000768293 - 2.264575286
154 C6 Ryd(4d) 0.000745092 - 3.672304330
155 C6 Ryd(3d) 0.000683418 - 1.504155548
156 C6 Ryd(4d) 0.000362313 - 3.092036114
157 C6 Ryd(3d) 0.000411902 - 1.471784328
158 C6 Ryd(4d) 0.000111076 - 3.031059361
159 C6 Ryd(3d) 0.000805407 - 2.326166849
160 C6 Ryd(4d) 0.000807381 - 3.801368176
161 C6 Ryd(3d) 0.001212609 - 2.182216023
162 C6 Ryd(4d) 0.000214418 - 3.407813706
163 N7 Cor(1S) 1.999295986 - -14.240292191
164 N7 Val(2S) 1.229192630 - -0.556066860
165 N7 Ryd(3S) 0.002169537 - 1.330294156
166 N7 Ryd(4S) 0.000241586 - 1.385382571
167 N7 Ryd(5S) 0.000001667 - 34.919670736
168 N7 Val(2p) 1.245759121 - -0.267374089
169 N7 Ryd(4p) 0.006365542 - 0.747798629
170 N7 Ryd(3p) 0.000737159 - 0.737258907
171 N7 Ryd(5p) 0.000107422 - 4.604840896
172 N7 Val(2p) 1.280378860 - -0.269765801
173 N7 Ryd(4p) 0.003160408 - 1.061199187
174 N7 Ryd(3p) 0.000400006 - 0.658270651
175 N7 Ryd(5p) 0.000059458 - 4.570238742
176 N7 Val(2p) 1.581771455 - -0.292488083
177 N7 Ryd(3p) 0.003159555 - 0.449956808
178 N7 Ryd(4p) 0.000259287 - 0.623166428
179 N7 Ryd(5p) 0.000023177 - 3.799435691
180 N7 Ryd(3d) 0.001463418 - 1.996319407
181 N7 Ryd(4d) 0.000204910 - 5.130334801
182 N7 Ryd(3d) 0.000684975 - 1.540791963
183 N7 Ryd(4d) 0.000021597 - 4.674811779
184 N7 Ryd(3d) 0.000834406 - 1.488052835
185 N7 Ryd(4d) 0.000030509 - 4.597842482
186 N7 Ryd(3d) 0.001889234 - 1.961268886
187 N7 Ryd(4d) 0.000122939 - 5.105365393
188 N7 Ryd(3d) 0.002126810 - 1.758796548
189 N7 Ryd(4d) 0.000083820 - 4.811166327
190 N8 Cor(1S) 1.999605860 - -14.229951604
191 N8 Val(2S) 1.442019305 - -0.562921722
192 N8 Ryd(3S) 0.003458882 - 1.166298395
193 N8 Ryd(4S) 0.000364397 - 1.337665198
194 N8 Ryd(5S) 0.000001463 - 34.963451178
195 N8 Val(2p) 1.494789956 - -0.223906365
196 N8 Ryd(4p) 0.006999920 - 0.659491076
197 N8 Ryd(3p) 0.000299631 - 0.464269940
198 N8 Ryd(5p) 0.000021336 - 4.206605132
199 N8 Val(2p) 0.921585767 - -0.141438237
200 N8 Ryd(4p) 0.010387745 - 0.767630872
201 N8 Ryd(3p) 0.000753386 - 0.548647459
202 N8 Ryd(5p) 0.000045750 - 4.617660442
203 N8 Val(2p) 1.136680279 - -0.215036520
204 N8 Ryd(4p) 0.001240439 - 0.610803100
205 N8 Ryd(3p) 0.000172243 - 0.486999948
206 N8 Ryd(5p) 0.000013831 - 3.745916494
207 N8 Ryd(3d) 0.004547966 - 1.987495331
208 N8 Ryd(4d) 0.000168597 - 5.208008953
209 N8 Ryd(3d) 0.003814667 - 1.393734669
210 N8 Ryd(4d) 0.000010958 - 4.752853459
211 N8 Ryd(3d) 0.000649879 - 1.478536999
212 N8 Ryd(4d) 0.000130264 - 4.783292283
213 N8 Ryd(3d) 0.002659116 - 1.731911321
214 N8 Ryd(4d) 0.000269719 - 5.074060430
215 N8 Ryd(3d) 0.006433009 - 1.522170340
216 N8 Ryd(4d) 0.000107945 - 4.901459420
217 N9 Cor(1S) 1.999453401 - -14.169306323
218 N9 Val(2S) 1.407921038 - -0.535099465
219 N9 Ryd(4S) 0.003273129 - 1.628809783
220 N9 Ryd(3S) 0.000225488 - 1.268567872
221 N9 Ryd(5S) 0.000002180 - 35.269879285
222 N9 Val(2p) 1.147380117 - -0.158754887
223 N9 Ryd(3p) 0.009032170 - 0.792544822
224 N9 Ryd(4p) 0.000568620 - 0.808146865
225 N9 Ryd(5p) 0.000103008 - 4.599712108
226 N9 Val(2p) 1.484921522 - -0.204036269
227 N9 Ryd(3p) 0.008241577 - 0.719815959
228 N9 Ryd(4p) 0.000187772 - 0.733123146
229 N9 Ryd(5p) 0.000072718 - 4.356348323
230 N9 Val(2p) 1.163526642 - -0.193660483
231 N9 Ryd(3p) 0.000669759 - 0.595895522
232 N9 Ryd(4p) 0.000145682 - 0.640579434
233 N9 Ryd(5p) 0.000008736 - 3.810774282
234 N9 Ryd(3d) 0.004796389 - 1.902909222
235 N9 Ryd(4d) 0.000282214 - 5.200465517
236 N9 Ryd(3d) 0.000499738 - 1.410446059
237 N9 Ryd(4d) 0.000097718 - 4.906608667
238 N9 Ryd(3d) 0.004784694 - 1.373976686
239 N9 Ryd(4d) 0.000015502 - 4.865536991
240 N9 Ryd(3d) 0.004342284 - 1.803109136
241 N9 Ryd(4d) 0.000185834 - 5.201899492
242 N9 Ryd(3d) 0.005749323 - 1.564621419
243 N9 Ryd(4d) 0.000038111 - 4.963277310
244 H10 Val(1S) 0.586302176 - 0.047966285
245 H10 Ryd(2S) 0.000585240 - 1.174317460
246 H10 Ryd(3S) 0.000365203 - 1.971178386
247 H10 Ryd(2p) 0.000167723 - 2.597116194
248 H10 Ryd(2p) 0.000283398 - 2.875935180
249 H10 Ryd(2p) 0.000692064 - 1.929104641
250 H11 Val(1S) 0.775730533 - 0.040822440
251 H11 Ryd(2S) 0.001042892 - 1.218572119
252 H11 Ryd(3S) 0.000159757 - 1.770199145
253 H11 Ryd(2p) 0.000042756 - 2.603256741
254 H11 Ryd(2p) 0.000443267 - 2.895915783
255 H11 Ryd(2p) 0.000204445 - 1.958958370
256 H12 Val(1S) 0.788841447 - 0.040099372
257 H12 Ryd(2S) 0.000481455 - 1.004492651
258 H12 Ryd(3S) 0.000155019 - 2.033399490
259 H12 Ryd(2p) 0.000311099 - 2.825708284
260 H12 Ryd(2p) 0.000136614 - 2.627256790
261 H12 Ryd(2p) 0.000209204 - 1.906068017
262 H13 Val(1S) 0.789832530 - 0.035613637
263 H13 Ryd(2S) 0.000451421 - 0.987585051
264 H13 Ryd(3S) 0.000154240 - 2.056926650
265 H13 Ryd(2p) 0.000303805 - 2.815504821
266 H13 Ryd(2p) 0.000138637 - 2.630770079
267 H13 Ryd(2p) 0.000204551 - 1.898996500
268 H14 Val(1S) 0.784456229 - 0.023317767
269 H14 Ryd(2S) 0.000780604 - 1.105354732
270 H14 Ryd(3S) 0.000159438 - 1.835134304
271 H14 Ryd(2p) 0.000036860 - 2.584186977
272 H14 Ryd(2p) 0.000453808 - 2.883585476
273 H14 Ryd(2p) 0.000240385 - 1.950967930

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(36.77%)p1.72(63.12%)d0.00(0.11%) 1.009576522 - -0.080351317
2 BD(1)C2(C1) 2s(36.05%)p1.77(63.83%)d0.00(0.12%) 0.980085698 - -0.073738151
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.043797382 - -0.133466255
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.992129465 - -0.126305322
5 BD(1)C1(C6) 1s(33.51%)p1.98(66.35%)d0.00(0.13%) 0.958746669 - -0.072568436
6 BD(1)C6(C1) 6s(40.30%)p1.48(59.65%)d0.00(0.04%) 1.036850140 - -0.120250222
7 BD(1)C1(H14) 1s(29.59%)p2.38(70.37%)d0.00(0.04%) 1.209491175 - -0.162510104
8 BD(1)H14(C1) 14s(99.95%)p0.00(0.05%) 0.784852370 - 0.025791221
9 BD(1)C2(C3) 2s(35.62%)p1.80(64.27%)d0.00(0.11%) 1.000325417 - -0.085779331
10 BD(1)C3(C2) 3s(35.20%)p1.84(64.68%)d0.00(0.11%) 0.994439227 - -0.082416298
11 BD(1)C2(H13) 2s(28.21%)p2.54(71.75%)d0.00(0.05%) 1.200938919 - -0.142939450
12 BD(1)H13(C2) 13s(99.96%)p0.00(0.04%) 0.790177747 - 0.037544202
13 BD(1)C3(C4) 3s(36.20%)p1.76(63.69%)d0.00(0.11%) 0.986996021 - -0.069998945
14 BD(1)C4(C3) 4s(36.41%)p1.74(63.47%)d0.00(0.12%) 1.003348181 - -0.070775913
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.022500909 - -0.123931136
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.976701419 - -0.121324888
17 BD(1)C3(H12) 3s(28.47%)p2.51(71.48%)d0.00(0.04%) 1.202796327 - -0.140143300
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.789190268 - 0.042089973
19 BD(1)C4(C5) 4s(33.96%)p1.94(65.91%)d0.00(0.13%) 0.971080058 - -0.066070688
20 BD(1)C5(C4) 5s(39.05%)p1.56(60.90%)d0.00(0.04%) 1.026370468 - -0.101620542
21 BD(1)C4(H11) 4s(29.50%)p2.39(70.46%)d0.00(0.04%) 1.215985906 - -0.151112896
22 BD(1)H11(C4) 11s(99.95%)p0.00(0.05%) 0.776113605 - 0.043448184
23 BD(1)C5(C6) 5s(31.88%)p2.13(68.03%)d0.00(0.09%) 0.976937475 - -0.074972532
24 BD(1)C6(C5) 6s(32.45%)p2.08(67.48%)d0.00(0.07%) 1.022976985 - -0.086524076
25 BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.041383871 - -0.125288352
26 BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.013420057 - -0.137125188
27 BD(1)C5(N9) 5s(28.76%)p2.47(71.15%)d0.00(0.09%) 0.862800524 - -0.076064193
28 BD(1)N9(C5) 9s(33.69%)p1.96(65.94%)d0.01(0.38%) 1.153560858 - -0.269054166
29 BD(1)C6(N7) 6s(26.98%)p2.70(72.93%)d0.00(0.09%) 0.797717361 - -0.067438728
30 BD(1)N7(C6) 7s(39.01%)p1.56(60.86%)d0.00(0.13%) 1.227474037 - -0.353718213
31 BD(1)N7(N8) 7s(29.50%)p2.38(70.36%)d0.00(0.14%) 1.117602367 - -0.316083490
32 BD(1)N8(N7) 8s(22.58%)p3.41(76.94%)d0.02(0.48%) 0.919286038 - -0.213677196
33 BD(1)N7(H10) 7s(31.24%)p2.20(68.68%)d0.00(0.08%) 1.421442360 - -0.411168575
34 BD(1)H10(N7) 10s(99.95%)p0.00(0.05%) 0.586588276 - 0.053912408
35 BD(1)N8(N9) 8s(31.50%)p2.16(68.01%)d0.02(0.50%) 1.010376039 - -0.231453036
36 BD(1)N9(N8) 9s(28.08%)p2.54(71.46%)d0.02(0.45%) 0.984668866 - -0.209101592
37 BD(2)N8(N9) 8s(0.00%)p1.00(99.60%)d0.00(0.40%) 1.140148403 - -0.215825688
38 BD(2)N9(N8) 9s(0.00%)p1.00(99.54%)d0.00(0.46%) 1.168315666 - -0.194853886
39 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999057065 - -10.052839861
40 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999187251 - -10.050618169
41 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999177955 - -10.044380141
42 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999046233 - -10.044544578
43 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998917765 - -10.069162793
44 CR(1)C6 s(100.00%) 1.998938053 - -10.088595555
45 CR(1)N7 s(100.00%)p0.00(0.00%) 1.999296169 - -14.240695895
46 CR(1)N8 s(100.00%)p0.00(0.00%) 1.999605036 - -14.230364163
47 CR(1)N9 s(100.00%)p0.00(0.00%) 1.999452686 - -14.169681544
48 LP(1)N7 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.583232576 - -0.293457571
49 LP(1)N8 s(46.04%)p1.17(53.78%)d0.00(0.18%) 1.955480384 - -0.456012157
50 LP(1)N9 s(38.25%)p1.61(61.48%)d0.01(0.27%) 1.929812348 - -0.401734921
51 RY*(1)C1 s(0.19%)p99.99(86.98%)d66.32(12.82%) 0.005189856 - 1.410712418
52 RY*(2)C1 s(0.93%)p99.99(98.39%)d0.72(0.68%) 0.002108552 - 1.277639771
53 RY*(3)C1 s(71.91%)p0.10(7.15%)d0.29(20.94%) 0.000967539 - 1.851497560
54 RY*(4)C1 s(0.00%)p1.00(83.12%)d0.20(16.88%) 0.000792230 - 0.473729214
55 RY*(5)C1 s(0.00%)p1.00(4.55%)d20.97(95.45%) 0.000397495 - 2.439561935
56 RY*(6)C1 s(10.33%)p5.43(56.05%)d3.26(33.62%) 0.000372071 - 1.194211795
57 RY*(7)C1 s(6.14%)p4.72(28.98%)d10.56(64.88%) 0.000227496 - 2.675845517
58 RY*(8)C1 s(6.50%)p4.36(28.33%)d10.03(65.17%) 0.000111956 - 1.786082932
59 RY*(9)C1 s(21.24%)p2.26(48.00%)d1.45(30.75%) 0.000098770 - 1.594367463
60 RY*(10)C1 s(0.00%)p1.00(34.65%)d1.89(65.35%) 0.000081966 - 1.130597836
61 RY*(11)C1 s(31.52%)p1.43(45.13%)d0.74(23.35%) 0.000053176 - 1.529771586
62 RY*(12)C1 s(6.52%)p4.94(32.21%)d9.40(61.27%) 0.000030551 - 3.449892396
63 RY*(13)C1 s(3.98%)p5.75(22.87%)d18.38(73.15%) 0.000024657 - 2.696426079
64 RY*(14)C1 s(13.14%)p4.91(64.56%)d1.70(22.30%) 0.000013526 - 3.413653030
65 RY*(15)C1 s(0.00%)p1.00(3.72%)d25.89(96.28%) 0.000017094 - 1.849691703
66 RY*(16)C1 s(3.60%)p13.85(49.90%)d12.90(46.49%) 0.000022340 - 1.896277108
67 RY*(17)C1 s(90.02%)p0.07(6.17%)d0.04(3.81%) 0.000001132 - 19.797285179
68 RY*(18)C1 s(0.00%)p1.00(2.91%)d33.42(97.09%) 0.000000000 - 3.204276021
69 RY*(19)C1 s(0.00%)p1.00(75.51%)d0.32(24.49%) 0.000000000 - 0.460465796
70 RY*(20)C1 s(33.90%)p0.67(22.80%)d1.28(43.30%) 0.000007740 - 1.731178964
71 RY*(21)C1 s(0.00%)p1.00(95.57%)d0.05(4.43%) 0.000000000 - 2.802300486
72 RY*(22)C1 s(0.20%)p13.32(2.64%)d99.99(97.16%) 0.000001623 - 3.469733589
73 RY*(1)C2 s(0.70%)p99.99(90.29%)d12.85(9.01%) 0.006244654 - 1.249057497
74 RY*(2)C2 s(0.05%)p99.99(99.10%)d15.37(0.84%) 0.002248171 - 1.252428506
75 RY*(3)C2 s(0.00%)p1.00(76.66%)d0.30(23.34%) 0.000879916 - 0.527403998
76 RY*(4)C2 s(0.63%)p72.09(45.73%)d84.56(53.64%) 0.000676654 - 1.475953517
77 RY*(5)C2 s(38.45%)p0.09(3.54%)d1.51(58.01%) 0.000614260 - 1.934011864
78 RY*(6)C2 s(0.00%)p1.00(1.13%)d87.70(98.87%) 0.000415692 - 2.791003488
79 RY*(7)C2 s(61.69%)p0.19(11.91%)d0.43(26.40%) 0.000215014 - 2.129073000
80 RY*(8)C2 s(33.90%)p0.09(3.02%)d1.86(63.08%) 0.000123140 - 1.489365829
81 RY*(9)C2 s(9.98%)p6.81(68.01%)d2.21(22.01%) 0.000064326 - 2.907334020
82 RY*(10)C2 s(0.00%)p1.00(20.48%)d3.88(79.52%) 0.000060844 - 1.236306353
83 RY*(11)C2 s(10.80%)p4.17(45.03%)d4.09(44.18%) 0.000034534 - 2.707684561
84 RY*(12)C2 s(18.22%)p1.93(35.17%)d2.56(46.61%) 0.000042958 - 2.040011685
85 RY*(13)C2 s(8.24%)p2.38(19.58%)d8.76(72.18%) 0.000012966 - 3.649965649
86 RY*(14)C2 s(20.99%)p0.69(14.51%)d3.07(64.49%) 0.000004374 - 2.852911795
87 RY*(15)C2 s(7.76%)p9.76(75.68%)d2.14(16.56%) 0.000012383 - 2.570228052
88 RY*(16)C2 s(0.00%)p1.00(94.82%)d0.05(5.18%) 0.000000039 - 0.370919699
89 RY*(17)C2 s(7.55%)p9.32(70.33%)d2.93(22.12%) 0.000006216 - 2.906488652
90 RY*(18)C2 s(0.00%)p1.00(3.58%)d26.91(96.42%) 0.000000473 - 2.024284471
91 RY*(19)C2 s(0.00%)p1.00(97.15%)d0.03(2.85%) 0.000000002 - 2.781615088
92 RY*(20)C2 s(80.39%)p0.18(14.74%)d0.06(4.87%) 0.000000891 - 17.110761316
93 RY*(21)C2 s(0.00%)p1.00(6.21%)d15.09(93.79%) 0.000000050 - 2.535898883
94 RY*(22)C2 s(0.76%)p4.64(3.52%)d99.99(95.72%) 0.000000405 - 3.463900436
95 RY*(1)C3 s(0.71%)p99.99(90.01%)d13.08(9.29%) 0.006243322 - 1.270993845
96 RY*(2)C3 s(0.04%)p99.99(98.84%)d27.70(1.12%) 0.002249278 - 1.297743987
97 RY*(3)C3 s(0.00%)p1.00(79.30%)d0.26(20.70%) 0.000979810 - 0.544636363
98 RY*(4)C3 s(0.52%)p83.05(43.51%)d99.99(55.97%) 0.000724192 - 1.393471088
99 RY*(5)C3 s(41.66%)p0.14(5.96%)d1.26(52.38%) 0.000592897 - 1.941616017
100 RY*(6)C3 s(0.00%)p1.00(1.16%)d84.91(98.84%) 0.000342105 - 2.814214714
101 RY*(7)C3 s(51.52%)p0.21(11.06%)d0.73(37.42%) 0.000261953 - 1.812313347
102 RY*(8)C3 s(36.33%)p0.08(2.94%)d1.67(60.74%) 0.000117418 - 1.380541618
103 RY*(9)C3 s(12.92%)p3.40(43.91%)d3.34(43.17%) 0.000064238 - 3.009413747
104 RY*(10)C3 s(8.31%)p5.42(45.07%)d5.61(46.61%) 0.000045398 - 2.949821894
105 RY*(11)C3 s(11.39%)p3.78(43.07%)d4.00(45.54%) 0.000035039 - 2.232986014
106 RY*(12)C3 s(20.05%)p1.04(20.87%)d2.95(59.08%) 0.000011208 - 3.101218169
107 RY*(13)C3 s(0.00%)p1.00(99.54%)d0.00(0.46%) 0.000000992 - 2.783135967
108 RY*(14)C3 s(14.53%)p4.02(58.38%)d1.86(27.09%) 0.000001541 - 3.031290651
109 RY*(15)C3 s(0.00%)p1.00(6.15%)d15.25(93.85%) 0.000009599 - 2.000756485
110 RY*(16)C3 s(0.00%)p1.00(2.38%)d41.05(97.62%) 0.000006800 - 2.765335491
111 RY*(17)C3 s(0.00%)p1.00(12.23%)d7.17(87.77%) 0.000004038 - 1.024147278
112 RY*(18)C3 s(10.65%)p6.55(69.78%)d1.84(19.57%) 0.000009048 - 2.467605851
113 RY*(19)C3 s(86.42%)p0.13(11.22%)d0.03(2.37%) 0.000001646 - 18.198000054
114 RY*(20)C3 s(3.89%)p12.82(49.89%)d11.87(46.21%) 0.000008548 - 2.275874677
115 RY*(21)C3 s(0.00%)p1.00(99.27%)d0.01(0.73%) 0.000002043 - 0.367793996
116 RY*(22)C3 s(1.18%)p4.75(5.63%)d78.64(93.19%) 0.000000515 - 3.420446636
117 RY*(1)C4 s(0.32%)p99.99(89.52%)d31.46(10.16%) 0.005864976 - 1.372406517
118 RY*(2)C4 s(1.21%)p80.10(97.19%)d1.31(1.59%) 0.002654415 - 1.053777047
119 RY*(3)C4 s(61.75%)p0.14(8.37%)d0.48(29.88%) 0.000872952 - 2.010827520
120 RY*(4)C4 s(0.00%)p1.00(87.89%)d0.14(12.11%) 0.000705152 - 0.442304750
121 RY*(5)C4 s(9.43%)p6.97(65.68%)d2.64(24.89%) 0.000475033 - 1.110464935
122 RY*(6)C4 s(0.00%)p1.00(2.55%)d38.17(97.45%) 0.000425547 - 2.543912520
123 RY*(7)C4 s(21.66%)p3.18(68.87%)d0.44(9.46%) 0.000233697 - 1.974005564
124 RY*(8)C4 s(17.61%)p1.48(26.06%)d3.20(56.33%) 0.000161825 - 2.450700836
125 RY*(9)C4 s(16.10%)p0.62(9.96%)d4.59(73.93%) 0.000107831 - 2.535865228
126 RY*(10)C4 s(0.00%)p1.00(18.14%)d4.51(81.86%) 0.000095237 - 1.004232778
127 RY*(11)C4 s(42.30%)p0.54(22.87%)d0.82(34.83%) 0.000056121 - 2.023695358
128 RY*(12)C4 s(9.02%)p4.41(39.76%)d5.68(51.22%) 0.000038449 - 3.465417117
129 RY*(13)C4 s(1.08%)p73.86(80.04%)d17.41(18.87%) 0.000028712 - 1.230883957
130 RY*(14)C4 s(0.00%)p1.00(4.48%)d21.32(95.52%) 0.000011336 - 1.805881499
131 RY*(15)C4 s(3.18%)p11.12(35.33%)d19.35(61.49%) 0.000010168 - 2.981475693
132 RY*(16)C4 s(10.29%)p4.29(44.19%)d4.42(45.51%) 0.000010984 - 2.201013270
133 RY*(17)C4 s(89.50%)p0.05(4.41%)d0.07(6.10%) 0.000002601 - 19.165825149
134 RY*(18)C4 s(0.00%)p1.00(1.26%)d78.40(98.74%) 0.000000000 - 3.302203346
135 RY*(19)C4 s(0.00%)p1.00(96.34%)d0.04(3.66%) 0.000000000 - 2.805820142
136 RY*(20)C4 s(0.00%)p1.00(89.38%)d0.12(10.62%) 0.000000000 - 0.499507471
137 RY*(21)C4 s(16.32%)p0.43(7.04%)d4.70(76.64%) 0.000008565 - 2.884867626
138 RY*(22)C4 s(0.34%)p2.57(0.87%)d99.99(98.79%) 0.000001975 - 3.561051483
139 RY*(1)C5 s(7.50%)p11.36(85.21%)d0.97(7.29%) 0.008303689 - 1.244977685
140 RY*(2)C5 s(3.28%)p28.58(93.72%)d0.92(3.00%) 0.005424160 - 1.431317296
141 RY*(3)C5 s(25.16%)p1.29(32.47%)d1.68(42.37%) 0.002398903 - 1.602017336
142 RY*(4)C5 s(26.72%)p0.63(16.74%)d2.12(56.53%) 0.001067967 - 1.674644860
143 RY*(5)C5 s(0.00%)p1.00(20.14%)d3.97(79.86%) 0.000975363 - 1.516580060
144 RY*(6)C5 s(8.62%)p3.67(31.63%)d6.93(59.75%) 0.000635767 - 2.404911487
145 RY*(7)C5 s(0.00%)p1.00(36.07%)d1.77(63.93%) 0.000445246 - 1.661367861
146 RY*(8)C5 s(0.00%)p1.00(46.93%)d1.13(53.07%) 0.000323916 - 2.016161403
147 RY*(9)C5 s(9.73%)p4.92(47.88%)d4.36(42.40%) 0.000216941 - 2.405764981
148 RY*(10)C5 s(30.53%)p1.65(50.40%)d0.62(19.07%) 0.000154677 - 0.899920477
149 RY*(11)C5 s(35.56%)p1.10(39.20%)d0.71(25.24%) 0.000112475 - 2.299240689
150 RY*(12)C5 s(0.00%)p1.00(4.73%)d20.13(95.27%) 0.000097755 - 2.835762148
151 RY*(13)C5 s(5.64%)p5.32(29.98%)d11.42(64.39%) 0.000073751 - 3.768135384
152 RY*(14)C5 s(15.61%)p1.35(21.01%)d4.06(63.38%) 0.000052921 - 2.984388182
153 RY*(15)C5 s(18.14%)p2.40(43.53%)d2.11(38.33%) 0.000025881 - 1.641352800
154 RY*(16)C5 s(2.74%)p12.36(33.86%)d23.15(63.40%) 0.000020401 - 3.823981323
155 RY*(17)C5 s(18.85%)p2.99(56.30%)d1.32(24.85%) 0.000025184 - 4.379970601
156 RY*(18)C5 s(0.00%)p1.00(8.25%)d11.12(91.75%) 0.000000000 - 1.505411269
157 RY*(19)C5 s(0.00%)p1.00(96.06%)d0.04(3.94%) 0.000000000 - 2.816743222
158 RY*(20)C5 s(82.48%)p0.18(14.54%)d0.04(2.98%) 0.000003018 - 16.585529184
159 RY*(21)C5 s(0.00%)p1.00(87.85%)d0.14(12.15%) 0.000000000 - 0.538698383
160 RY*(22)C5 s(9.76%)p0.35(3.46%)d8.89(86.78%) 0.000002078 - 3.319910450
161 RY*(1)C6 s(3.51%)p23.59(82.72%)d3.93(13.77%) 0.004891220 - 1.500906033
162 RY*(2)C6 s(1.16%)p76.72(88.91%)d8.57(9.93%) 0.003542391 - 1.578690634
163 RY*(3)C6 s(30.23%)p0.78(23.44%)d1.53(46.33%) 0.001581423 - 1.288828577
164 RY*(4)C6 s(0.00%)p1.00(16.88%)d4.93(83.12%) 0.000983711 - 2.345993088
165 RY*(5)C6 s(9.28%)p3.71(34.40%)d6.07(56.32%) 0.000801707 - 2.342384471
166 RY*(6)C6 s(20.32%)p1.22(24.76%)d2.70(54.92%) 0.000663357 - 2.290977888
167 RY*(7)C6 s(0.00%)p1.00(20.78%)d3.81(79.22%) 0.000574875 - 2.055277320
168 RY*(8)C6 s(0.00%)p1.00(59.53%)d0.68(40.47%) 0.000470453 - 0.818860512
169 RY*(9)C6 s(28.20%)p0.72(20.41%)d1.82(51.39%) 0.000351841 - 1.295827051
170 RY*(10)C6 s(29.47%)p1.66(48.79%)d0.74(21.74%) 0.000169538 - 2.375277219
171 RY*(11)C6 s(0.00%)p1.00(9.82%)d9.19(90.18%) 0.000170404 - 2.120592810
172 RY*(12)C6 s(6.44%)p8.17(52.59%)d6.37(40.97%) 0.000139524 - 2.314808208
173 RY*(13)C6 s(35.33%)p0.56(19.77%)d1.27(44.90%) 0.000087679 - 1.818095932
174 RY*(14)C6 s(3.08%)p14.80(45.63%)d16.64(51.29%) 0.000052607 - 3.091082919
175 RY*(15)C6 s(27.96%)p1.20(33.42%)d1.38(38.63%) 0.000058249 - 6.515286751
176 RY*(16)C6 s(8.30%)p8.65(71.80%)d2.40(19.90%) 0.000034562 - 2.365335764
177 RY*(17)C6 s(5.43%)p8.07(43.79%)d9.36(50.78%) 0.000012261 - 2.617915671
178 RY*(18)C6 s(0.00%)p1.00(11.35%)d7.81(88.65%) 0.000000000 - 2.129755225
179 RY*(19)C6 s(0.00%)p1.00(94.74%)d0.06(5.26%) 0.000000000 - 2.785103151
180 RY*(20)C6 s(0.00%)p1.00(86.93%)d0.15(13.07%) 0.000000000 - 0.493626761
181 RY*(21)C6 s(87.00%)p0.10(9.00%)d0.05(3.99%) 0.000007087 - 15.619124290
182 RY*(22)C6 s(4.56%)p0.11(0.52%)d20.82(94.93%) 0.000001629 - 3.410489325
183 RY*(1)N7 s(27.14%)p1.87(50.86%)d0.81(22.00%) 0.004122421 - 1.338577426
184 RY*(2)N7 s(0.00%)p1.00(81.92%)d0.22(18.08%) 0.002524614 - 0.564743862
185 RY*(3)N7 s(7.43%)p11.68(86.83%)d0.77(5.74%) 0.001677793 - 1.250468490
186 RY*(4)N7 s(34.21%)p1.38(47.25%)d0.54(18.54%) 0.000988666 - 1.829097565
187 RY*(5)N7 s(0.00%)p1.00(0.95%)d99.99(99.05%) 0.000938864 - 1.765374127
188 RY*(6)N7 s(8.12%)p7.39(59.99%)d3.93(31.89%) 0.000533730 - 1.126496788
189 RY*(7)N7 s(3.55%)p5.61(19.92%)d21.55(76.52%) 0.000280275 - 1.963196972
190 RY*(8)N7 s(1.05%)p41.04(43.10%)d53.18(55.85%) 0.000179852 - 1.694529593
191 RY*(9)N7 s(0.00%)p1.00(23.10%)d3.33(76.90%) 0.000086617 - 1.531417882
192 RY*(10)N7 s(19.99%)p1.95(39.05%)d2.05(40.97%) 0.000063631 - 2.173791180
193 RY*(11)N7 s(17.77%)p3.73(66.25%)d0.90(15.99%) 0.000041290 - 3.689472104
194 RY*(12)N7 s(28.88%)p1.33(38.55%)d1.13(32.58%) 0.000036186 - 1.470127144
195 RY*(13)N7 s(42.52%)p0.42(17.78%)d0.93(39.70%) 0.000004993 - 2.323684990
196 RY*(14)N7 s(8.19%)p1.38(11.31%)d9.82(80.49%) 0.000008521 - 4.399563600
197 RY*(15)N7 s(1.39%)p69.80(96.93%)d1.21(1.68%) 0.000003993 - 4.246659290
198 RY*(16)N7 s(0.00%)p1.00(0.58%)d99.99(99.42%) 0.000000619 - 4.479175712
199 RY*(17)N7 s(99.00%)p0.01(0.84%)d0.00(0.16%) 0.000000173 - 34.686488599
200 RY*(18)N7 s(0.00%)p1.00(2.17%)d45.09(97.83%) 0.000000312 - 4.442363839
201 RY*(19)N7 s(0.00%)p1.00(91.42%)d0.09(8.58%) 0.000001492 - 0.584969221
202 RY*(20)N7 s(0.93%)p19.46(18.06%)d87.27(81.01%) 0.000002662 - 3.742403873
203 RY*(21)N7 s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.000000006 - 3.806983626
204 RY*(22)N7 s(0.09%)p39.04(3.38%)d99.99(96.53%) 0.000001255 - 4.831814659
205 RY*(1)N8 s(1.97%)p43.26(85.13%)d6.56(12.91%) 0.005424213 - 0.917156521
206 RY*(2)N8 s(1.04%)p92.47(96.08%)d2.77(2.88%) 0.002375608 - 0.864658485
207 RY*(3)N8 s(0.00%)p1.00(81.15%)d0.23(18.85%) 0.001453568 - 0.688398943
208 RY*(4)N8 s(1.72%)p33.68(57.83%)d23.55(40.45%) 0.001174074 - 1.341571006
209 RY*(5)N8 s(0.00%)p1.00(10.01%)d8.99(89.99%) 0.001104330 - 2.177765158
210 RY*(6)N8 s(66.71%)p0.09(5.89%)d0.41(27.41%) 0.000498749 - 1.715056099
211 RY*(7)N8 s(48.82%)p0.46(22.53%)d0.59(28.65%) 0.000177589 - 1.645190255
212 RY*(8)N8 s(16.13%)p0.70(11.37%)d4.49(72.49%) 0.000055931 - 1.409440078
213 RY*(9)N8 s(8.43%)p1.89(15.94%)d8.97(75.63%) 0.000034527 - 2.377776912
214 RY*(10)N8 s(0.01%)p99.99(80.63%)d99.99(19.35%) 0.000016103 - 0.795308563
215 RY*(11)N8 s(0.00%)p1.00(92.37%)d0.08(7.63%) 0.000000004 - 0.525089219
216 RY*(12)N8 s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.000000017 - 3.766670296
217 RY*(13)N8 s(5.04%)p18.43(92.82%)d0.43(2.14%) 0.000000269 - 4.026421079
218 RY*(14)N8 s(0.13%)p14.95(1.97%)d99.99(97.90%) 0.000003008 - 4.095411074
219 RY*(15)N8 s(0.00%)p1.00(15.44%)d5.48(84.56%) 0.000001959 - 1.303904190
220 RY*(16)N8 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000000041 - 4.766055123
221 RY*(17)N8 s(2.11%)p45.89(96.80%)d0.51(1.09%) 0.000000956 - 4.361709312
222 RY*(18)N8 s(0.00%)p1.00(1.55%)d63.69(98.45%) 0.000004208 - 4.025041614
223 RY*(19)N8 s(99.62%)p0.00(0.12%)d0.00(0.26%) 0.000000089 - 34.805648491
224 RY*(20)N8 s(12.49%)p0.61(7.60%)d6.40(79.91%) 0.000001918 - 4.300979264
225 RY*(21)N8 s(33.44%)p0.75(24.96%)d1.24(41.60%) 0.000008175 - 1.597397353
226 RY*(22)N8 s(2.23%)p0.72(1.61%)d43.17(96.16%) 0.000001074 - 4.876391198
227 RY*(1)N9 s(1.26%)p71.62(89.91%)d7.04(8.83%) 0.005513344 - 0.910604714
228 RY*(2)N9 s(9.97%)p7.81(77.92%)d1.21(12.11%) 0.001935201 - 0.793056215
229 RY*(3)N9 s(37.31%)p1.10(40.87%)d0.58(21.82%) 0.001225453 - 1.599289113
230 RY*(4)N9 s(0.00%)p1.00(81.27%)d0.23(18.73%) 0.000777602 - 0.720314144
231 RY*(5)N9 s(0.00%)p1.00(10.67%)d8.37(89.33%) 0.000573881 - 2.206520285
232 RY*(6)N9 s(0.48%)p89.23(42.72%)d99.99(56.80%) 0.000230489 - 2.118429304
233 RY*(7)N9 s(1.34%)p36.60(49.21%)d36.77(49.45%) 0.000165512 - 1.612123033
234 RY*(8)N9 s(0.00%)p1.00(10.29%)d8.72(89.71%) 0.000078260 - 1.708096972
235 RY*(9)N9 s(31.51%)p0.64(20.25%)d1.53(48.24%) 0.000087693 - 2.038226874
236 RY*(10)N9 s(70.40%)p0.17(11.94%)d0.25(17.66%) 0.000041033 - 2.010243293
237 RY*(11)N9 s(9.84%)p5.01(49.29%)d4.15(40.86%) 0.000040300 - 2.925243980
238 RY*(12)N9 s(5.97%)p8.88(53.07%)d6.85(40.95%) 0.000018912 - 3.306945774
239 RY*(13)N9 s(7.07%)p8.45(59.73%)d4.70(33.20%) 0.000017258 - 1.803194117
240 RY*(14)N9 s(10.07%)p1.20(12.13%)d7.73(77.80%) 0.000003668 - 4.341389289
241 RY*(15)N9 s(99.28%)p0.01(0.59%)d0.00(0.13%) 0.000000069 - 34.939325514
242 RY*(16)N9 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000001691 - 3.864122473
243 RY*(17)N9 s(0.00%)p1.00(96.25%)d0.04(3.75%) 0.000001054 - 0.623812249
244 RY*(18)N9 s(0.00%)p1.00(2.04%)d48.05(97.96%) 0.000000321 - 4.631674630
245 RY*(19)N9 s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.000000000 - 3.850470656
246 RY*(20)N9 s(4.84%)p2.27(10.98%)d17.37(84.17%) 0.000001274 - 3.863668934
247 RY*(21)N9 s(10.26%)p7.60(78.01%)d1.14(11.73%) 0.000001408 - 3.722307170
248 RY*(22)N9 s(0.37%)p12.18(4.50%)d99.99(95.13%) 0.000000522 - 4.811557847
249 RY*(1)H10 s(0.00%)p1.00(100.00%) 0.000692064 - 1.929100531
250 RY*(2)H10 s(98.55%)p0.01(1.45%) 0.000601047 - 1.249072358
251 RY*(3)H10 s(95.50%)p0.05(4.50%) 0.000381703 - 2.112860753
252 RY*(4)H10 s(0.98%)p99.99(99.02%) 0.000109973 - 2.506358321
253 RY*(5)H10 s(5.01%)p18.95(94.99%) 0.000022740 - 2.744313775
254 RY*(1)H11 s(99.68%)p0.00(0.32%) 0.001047899 - 1.218109627
255 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000204445 - 1.958958538
256 RY*(3)H11 s(88.48%)p0.13(11.52%) 0.000175835 - 2.028381420
257 RY*(4)H11 s(11.53%)p7.67(88.47%) 0.000043328 - 2.634885510
258 RY*(5)H11 s(0.35%)p99.99(99.65%) 0.000038538 - 2.603941318
259 RY*(1)H12 s(96.87%)p0.03(3.13%) 0.000495925 - 1.159004997
260 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000209204 - 1.906067955
261 RY*(3)H12 s(95.77%)p0.04(4.23%) 0.000161576 - 2.140018158
262 RY*(4)H12 s(0.48%)p99.99(99.52%) 0.000049702 - 2.557015677
263 RY*(5)H12 s(6.92%)p13.45(93.08%) 0.000028165 - 2.632827843
264 RY*(1)H13 s(96.30%)p0.04(3.70%) 0.000467507 - 1.163192299
265 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000204551 - 1.898996448
266 RY*(3)H13 s(96.72%)p0.03(3.28%) 0.000159405 - 2.141655695
267 RY*(4)H13 s(0.40%)p99.99(99.60%) 0.000047864 - 2.557934646
268 RY*(5)H13 s(6.63%)p14.09(93.37%) 0.000028109 - 2.626073447
269 RY*(1)H14 s(99.79%)p0.00(0.21%) 0.000782951 - 1.131015227
270 RY*(2)H14 s(0.00%)p1.00(100.00%) 0.000240384 - 1.950967546
271 RY*(3)H14 s(91.74%)p0.09(8.26%) 0.000170825 - 2.022876175
272 RY*(4)H14 s(8.38%)p10.93(91.62%) 0.000044200 - 2.666832331
273 RY*(5)H14 s(0.13%)p99.99(99.87%) 0.000036594 - 2.585064687

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.975936000 - -0.721242709
2 BD(2)C1-C2 3, 4 1.741881097 - -0.273794606
3 BD(1)C1-C6 5, 6 1.974184931 - -0.727896210
4 BD(1)C1-H14 7, 8 1.979595133 - -0.543360737
5 BD(1)C2-C3 9, 10 1.978936180 - -0.700836314
6 BD(1)C2-H13 11, 12 1.978493500 - -0.528797151
7 BD(1)C3-C4 13, 14 1.977389874 - -0.717067066
8 BD(2)C3-C4 15, 16 1.728265089 - -0.267464652
9 BD(1)C3-H12 17, 18 1.978945445 - -0.524920295
10 BD(1)C4-C5 19, 20 1.976161688 - -0.713339042
11 BD(1)C4-H11 21, 22 1.978133216 - -0.530119321
12 BD(1)C5-C6 23, 24 1.961668618 - -0.692917539
13 BD(2)C5-C6 25, 26 1.582478595 - -0.270217802
14 BD(1)C5-N9 27, 28 1.984340876 - -0.799812058
15 BD(1)C6-N7 29, 30 1.988358334 - -0.858494210
16 BD(1)N7-N8 31, 32 1.990576838 - -0.869140711
17 BD(1)N7-H10 33, 34 1.989615356 - -0.725698932
18 BD(1)N8-N9 35, 36 1.986674786 - -0.930408647
19 BD(2)N8-N9 37, 38 1.906275011 - -0.363136391
20 CR(1)C1 39 1.999057065 - -10.052839861
21 CR(1)C2 40 1.999187251 - -10.050618169
22 CR(1)C3 41 1.999177955 - -10.044380141
23 CR(1)C4 42 1.999046233 - -10.044544578
24 CR(1)C5 43 1.998917765 - -10.069162793
25 CR(1)C6 44 1.998938053 - -10.088595555
26 CR(1)N7 45 1.999296169 - -14.240695895
27 CR(1)N8 46 1.999605036 - -14.230364163
28 CR(1)N9 47 1.999452686 - -14.169681544
29 LP(1)N7 48 1.583232576 - -0.293457571
30 LP(1)N8 49 1.955480384 - -0.456012157
31 LP(1)N9 50 1.929812348 - -0.401734921
32 RY*(1)C1 51 0.005189856 - 1.410712418
33 RY*(2)C1 52 0.002108552 - 1.277639771
34 RY*(3)C1 53 0.000967539 - 1.851497560
35 RY*(4)C1 54 0.000792230 - 0.473729214
36 RY*(5)C1 55 0.000397495 - 2.439561935
37 RY*(6)C1 56 0.000372071 - 1.194211795
38 RY*(7)C1 57 0.000227496 - 2.675845517
39 RY*(8)C1 58 0.000111956 - 1.786082932
40 RY*(9)C1 59 0.000098770 - 1.594367463
41 RY*(10)C1 60 0.000081966 - 1.130597836
42 RY*(11)C1 61 0.000053176 - 1.529771586
43 RY*(12)C1 62 0.000030551 - 3.449892396
44 RY*(13)C1 63 0.000024657 - 2.696426079
45 RY*(14)C1 64 0.000013526 - 3.413653030
46 RY*(15)C1 65 0.000017094 - 1.849691703
47 RY*(16)C1 66 0.000022340 - 1.896277108
48 RY*(17)C1 67 0.000001132 - 19.797285179
49 RY*(18)C1 68 0.000000000 - 3.204276021
50 RY*(19)C1 69 0.000000000 - 0.460465796
51 RY*(20)C1 70 0.000007740 - 1.731178964
52 RY*(21)C1 71 0.000000000 - 2.802300486
53 RY*(22)C1 72 0.000001623 - 3.469733589
54 RY*(1)C2 73 0.006244654 - 1.249057497
55 RY*(2)C2 74 0.002248171 - 1.252428506
56 RY*(3)C2 75 0.000879916 - 0.527403998
57 RY*(4)C2 76 0.000676654 - 1.475953517
58 RY*(5)C2 77 0.000614260 - 1.934011864
59 RY*(6)C2 78 0.000415692 - 2.791003488
60 RY*(7)C2 79 0.000215014 - 2.129073000
61 RY*(8)C2 80 0.000123140 - 1.489365829
62 RY*(9)C2 81 0.000064326 - 2.907334020
63 RY*(10)C2 82 0.000060844 - 1.236306353
64 RY*(11)C2 83 0.000034534 - 2.707684561
65 RY*(12)C2 84 0.000042958 - 2.040011685
66 RY*(13)C2 85 0.000012966 - 3.649965649
67 RY*(14)C2 86 0.000004374 - 2.852911795
68 RY*(15)C2 87 0.000012383 - 2.570228052
69 RY*(16)C2 88 0.000000039 - 0.370919699
70 RY*(17)C2 89 0.000006216 - 2.906488652
71 RY*(18)C2 90 0.000000473 - 2.024284471
72 RY*(19)C2 91 0.000000002 - 2.781615088
73 RY*(20)C2 92 0.000000891 - 17.110761316
74 RY*(21)C2 93 0.000000050 - 2.535898883
75 RY*(22)C2 94 0.000000405 - 3.463900436
76 RY*(1)C3 95 0.006243322 - 1.270993845
77 RY*(2)C3 96 0.002249278 - 1.297743987
78 RY*(3)C3 97 0.000979810 - 0.544636363
79 RY*(4)C3 98 0.000724192 - 1.393471088
80 RY*(5)C3 99 0.000592897 - 1.941616017
81 RY*(6)C3 100 0.000342105 - 2.814214714
82 RY*(7)C3 101 0.000261953 - 1.812313347
83 RY*(8)C3 102 0.000117418 - 1.380541618
84 RY*(9)C3 103 0.000064238 - 3.009413747
85 RY*(10)C3 104 0.000045398 - 2.949821894
86 RY*(11)C3 105 0.000035039 - 2.232986014
87 RY*(12)C3 106 0.000011208 - 3.101218169
88 RY*(13)C3 107 0.000000992 - 2.783135967
89 RY*(14)C3 108 0.000001541 - 3.031290651
90 RY*(15)C3 109 0.000009599 - 2.000756485
91 RY*(16)C3 110 0.000006800 - 2.765335491
92 RY*(17)C3 111 0.000004038 - 1.024147278
93 RY*(18)C3 112 0.000009048 - 2.467605851
94 RY*(19)C3 113 0.000001646 - 18.198000054
95 RY*(20)C3 114 0.000008548 - 2.275874677
96 RY*(21)C3 115 0.000002043 - 0.367793996
97 RY*(22)C3 116 0.000000515 - 3.420446636
98 RY*(1)C4 117 0.005864976 - 1.372406517
99 RY*(2)C4 118 0.002654415 - 1.053777047
100 RY*(3)C4 119 0.000872952 - 2.010827520
101 RY*(4)C4 120 0.000705152 - 0.442304750
102 RY*(5)C4 121 0.000475033 - 1.110464935
103 RY*(6)C4 122 0.000425547 - 2.543912520
104 RY*(7)C4 123 0.000233697 - 1.974005564
105 RY*(8)C4 124 0.000161825 - 2.450700836
106 RY*(9)C4 125 0.000107831 - 2.535865228
107 RY*(10)C4 126 0.000095237 - 1.004232778
108 RY*(11)C4 127 0.000056121 - 2.023695358
109 RY*(12)C4 128 0.000038449 - 3.465417117
110 RY*(13)C4 129 0.000028712 - 1.230883957
111 RY*(14)C4 130 0.000011336 - 1.805881499
112 RY*(15)C4 131 0.000010168 - 2.981475693
113 RY*(16)C4 132 0.000010984 - 2.201013270
114 RY*(17)C4 133 0.000002601 - 19.165825149
115 RY*(18)C4 134 0.000000000 - 3.302203346
116 RY*(19)C4 135 0.000000000 - 2.805820142
117 RY*(20)C4 136 0.000000000 - 0.499507471
118 RY*(21)C4 137 0.000008565 - 2.884867626
119 RY*(22)C4 138 0.000001975 - 3.561051483
120 RY*(1)C5 139 0.008303689 - 1.244977685
121 RY*(2)C5 140 0.005424160 - 1.431317296
122 RY*(3)C5 141 0.002398903 - 1.602017336
123 RY*(4)C5 142 0.001067967 - 1.674644860
124 RY*(5)C5 143 0.000975363 - 1.516580060
125 RY*(6)C5 144 0.000635767 - 2.404911487
126 RY*(7)C5 145 0.000445246 - 1.661367861
127 RY*(8)C5 146 0.000323916 - 2.016161403
128 RY*(9)C5 147 0.000216941 - 2.405764981
129 RY*(10)C5 148 0.000154677 - 0.899920477
130 RY*(11)C5 149 0.000112475 - 2.299240689
131 RY*(12)C5 150 0.000097755 - 2.835762148
132 RY*(13)C5 151 0.000073751 - 3.768135384
133 RY*(14)C5 152 0.000052921 - 2.984388182
134 RY*(15)C5 153 0.000025881 - 1.641352800
135 RY*(16)C5 154 0.000020401 - 3.823981323
136 RY*(17)C5 155 0.000025184 - 4.379970601
137 RY*(18)C5 156 0.000000000 - 1.505411269
138 RY*(19)C5 157 0.000000000 - 2.816743222
139 RY*(20)C5 158 0.000003018 - 16.585529184
140 RY*(21)C5 159 0.000000000 - 0.538698383
141 RY*(22)C5 160 0.000002078 - 3.319910450
142 RY*(1)C6 161 0.004891220 - 1.500906033
143 RY*(2)C6 162 0.003542391 - 1.578690634
144 RY*(3)C6 163 0.001581423 - 1.288828577
145 RY*(4)C6 164 0.000983711 - 2.345993088
146 RY*(5)C6 165 0.000801707 - 2.342384471
147 RY*(6)C6 166 0.000663357 - 2.290977888
148 RY*(7)C6 167 0.000574875 - 2.055277320
149 RY*(8)C6 168 0.000470453 - 0.818860512
150 RY*(9)C6 169 0.000351841 - 1.295827051
151 RY*(10)C6 170 0.000169538 - 2.375277219
152 RY*(11)C6 171 0.000170404 - 2.120592810
153 RY*(12)C6 172 0.000139524 - 2.314808208
154 RY*(13)C6 173 0.000087679 - 1.818095932
155 RY*(14)C6 174 0.000052607 - 3.091082919
156 RY*(15)C6 175 0.000058249 - 6.515286751
157 RY*(16)C6 176 0.000034562 - 2.365335764
158 RY*(17)C6 177 0.000012261 - 2.617915671
159 RY*(18)C6 178 0.000000000 - 2.129755225
160 RY*(19)C6 179 0.000000000 - 2.785103151
161 RY*(20)C6 180 0.000000000 - 0.493626761
162 RY*(21)C6 181 0.000007087 - 15.619124290
163 RY*(22)C6 182 0.000001629 - 3.410489325
164 RY*(1)N7 183 0.004122421 - 1.338577426
165 RY*(2)N7 184 0.002524614 - 0.564743862
166 RY*(3)N7 185 0.001677793 - 1.250468490
167 RY*(4)N7 186 0.000988666 - 1.829097565
168 RY*(5)N7 187 0.000938864 - 1.765374127
169 RY*(6)N7 188 0.000533730 - 1.126496788
170 RY*(7)N7 189 0.000280275 - 1.963196972
171 RY*(8)N7 190 0.000179852 - 1.694529593
172 RY*(9)N7 191 0.000086617 - 1.531417882
173 RY*(10)N7 192 0.000063631 - 2.173791180
174 RY*(11)N7 193 0.000041290 - 3.689472104
175 RY*(12)N7 194 0.000036186 - 1.470127144
176 RY*(13)N7 195 0.000004993 - 2.323684990
177 RY*(14)N7 196 0.000008521 - 4.399563600
178 RY*(15)N7 197 0.000003993 - 4.246659290
179 RY*(16)N7 198 0.000000619 - 4.479175712
180 RY*(17)N7 199 0.000000173 - 34.686488599
181 RY*(18)N7 200 0.000000312 - 4.442363839
182 RY*(19)N7 201 0.000001492 - 0.584969221
183 RY*(20)N7 202 0.000002662 - 3.742403873
184 RY*(21)N7 203 0.000000006 - 3.806983626
185 RY*(22)N7 204 0.000001255 - 4.831814659
186 RY*(1)N8 205 0.005424213 - 0.917156521
187 RY*(2)N8 206 0.002375608 - 0.864658485
188 RY*(3)N8 207 0.001453568 - 0.688398943
189 RY*(4)N8 208 0.001174074 - 1.341571006
190 RY*(5)N8 209 0.001104330 - 2.177765158
191 RY*(6)N8 210 0.000498749 - 1.715056099
192 RY*(7)N8 211 0.000177589 - 1.645190255
193 RY*(8)N8 212 0.000055931 - 1.409440078
194 RY*(9)N8 213 0.000034527 - 2.377776912
195 RY*(10)N8 214 0.000016103 - 0.795308563
196 RY*(11)N8 215 0.000000004 - 0.525089219
197 RY*(12)N8 216 0.000000017 - 3.766670296
198 RY*(13)N8 217 0.000000269 - 4.026421079
199 RY*(14)N8 218 0.000003008 - 4.095411074
200 RY*(15)N8 219 0.000001959 - 1.303904190
201 RY*(16)N8 220 0.000000041 - 4.766055123
202 RY*(17)N8 221 0.000000956 - 4.361709312
203 RY*(18)N8 222 0.000004208 - 4.025041614
204 RY*(19)N8 223 0.000000089 - 34.805648491
205 RY*(20)N8 224 0.000001918 - 4.300979264
206 RY*(21)N8 225 0.000008175 - 1.597397353
207 RY*(22)N8 226 0.000001074 - 4.876391198
208 RY*(1)N9 227 0.005513344 - 0.910604714
209 RY*(2)N9 228 0.001935201 - 0.793056215
210 RY*(3)N9 229 0.001225453 - 1.599289113
211 RY*(4)N9 230 0.000777602 - 0.720314144
212 RY*(5)N9 231 0.000573881 - 2.206520285
213 RY*(6)N9 232 0.000230489 - 2.118429304
214 RY*(7)N9 233 0.000165512 - 1.612123033
215 RY*(8)N9 234 0.000078260 - 1.708096972
216 RY*(9)N9 235 0.000087693 - 2.038226874
217 RY*(10)N9 236 0.000041033 - 2.010243293
218 RY*(11)N9 237 0.000040300 - 2.925243980
219 RY*(12)N9 238 0.000018912 - 3.306945774
220 RY*(13)N9 239 0.000017258 - 1.803194117
221 RY*(14)N9 240 0.000003668 - 4.341389289
222 RY*(15)N9 241 0.000000069 - 34.939325514
223 RY*(16)N9 242 0.000001691 - 3.864122473
224 RY*(17)N9 243 0.000001054 - 0.623812249
225 RY*(18)N9 244 0.000000321 - 4.631674630
226 RY*(19)N9 245 0.000000000 - 3.850470656
227 RY*(20)N9 246 0.000001274 - 3.863668934
228 RY*(21)N9 247 0.000001408 - 3.722307170
229 RY*(22)N9 248 0.000000522 - 4.811557847
230 RY*(1)H10 249 0.000692064 - 1.929100531
231 RY*(2)H10 250 0.000601047 - 1.249072358
232 RY*(3)H10 251 0.000381703 - 2.112860753
233 RY*(4)H10 252 0.000109973 - 2.506358321
234 RY*(5)H10 253 0.000022740 - 2.744313775
235 RY*(1)H11 254 0.001047899 - 1.218109627
236 RY*(2)H11 255 0.000204445 - 1.958958538
237 RY*(3)H11 256 0.000175835 - 2.028381420
238 RY*(4)H11 257 0.000043328 - 2.634885510
239 RY*(5)H11 258 0.000038538 - 2.603941318
240 RY*(1)H12 259 0.000495925 - 1.159004997
241 RY*(2)H12 260 0.000209204 - 1.906067955
242 RY*(3)H12 261 0.000161576 - 2.140018158
243 RY*(4)H12 262 0.000049702 - 2.557015677
244 RY*(5)H12 263 0.000028165 - 2.632827843
245 RY*(1)H13 264 0.000467507 - 1.163192299
246 RY*(2)H13 265 0.000204551 - 1.898996448
247 RY*(3)H13 266 0.000159405 - 2.141655695
248 RY*(4)H13 267 0.000047864 - 2.557934646
249 RY*(5)H13 268 0.000028109 - 2.626073447
250 RY*(1)H14 269 0.000782951 - 1.131015227
251 RY*(2)H14 270 0.000240384 - 1.950967546
252 RY*(3)H14 271 0.000170825 - 2.022876175
253 RY*(4)H14 272 0.000044200 - 2.666832331
254 RY*(5)H14 273 0.000036594 - 2.585064687
255 BD*(1)C1-C2 0.013726219 - 0.567153241
256 BD*(2)C1-C2 0.294045750 - 0.014023029
257 BD*(1)C1-C6 0.021411876 - 0.535077552
258 BD*(1)C1-H14 0.014748412 - 0.406641854
259 BD*(1)C2-C3 0.015828464 - 0.532640685
260 BD*(1)C2-H13 0.012623165 - 0.423401903
261 BD*(1)C3-C4 0.012954327 - 0.576292208
262 BD*(2)C3-C4 0.270937238 - 0.022208629
263 BD*(1)C3-H12 0.013041149 - 0.426866968
264 BD*(1)C4-C5 0.021288837 - 0.545647813
265 BD*(1)C4-H11 0.013966295 - 0.422454608
266 BD*(1)C5-C6 0.038245842 - 0.531420931
267 BD*(2)C5-C6 0.472325333 - 0.007804261
268 BD*(1)C5-N9 0.032020506 - 0.454693700
269 BD*(1)C6-N7 0.036833063 - 0.437337270
270 BD*(1)N7-N8 0.046311567 - 0.339380026
271 BD*(1)N7-H10 0.018415280 - 0.368442765
272 BD*(1)N8-N9 0.008370118 - 0.489854019
273 BD*(2)N8-N9 0.402189057 - -0.047543183

Quote

A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin