WebMO Job Summary

198789: C6H4O2NCl ortho-chloronitrobenzene, 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) Geom=Connectivity
Method B3LYP
Stoichiometry C6H4ClNO2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -896.498907879 Hartree
Dipole Moment 5.0259 Debye
Server class (199795)
CPU time 333.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.5052602 0.05021007567
b 1.2190667 0.04066368808
c 0.7041256 0.02348710187

Partial Charges

Atom Symbol Charge
1 C -0.142088  
2 C -0.871945  
3 C 2.008796  
4 C -1.021183  
5 C -0.051021  
6 C -0.170599  
7 H 0.100552  
8 H 0.102313  
9 H 0.127714  
10 Cl -0.010813  
11 N 0.106270  
12 O -0.160696  
13 O -0.148342  
14 H 0.131041  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.57614
2 - 2 - -19.17481
3 - 2 - -19.17325
4 - 2 - -14.56837
5 - 2 - -10.27696
6 - 2 - -10.26263
7 - 2 - -10.22101
8 - 2 - -10.21747
9 - 2 - -10.21678
10 - 2 - -10.21291
11 - 2 - -9.49045
12 - 2 - -7.25534
13 - 2 - -7.24537
14 - 2 - -7.24459
15 - 2 - -1.25048
16 - 2 - -1.07759
17 - 2 - -0.93382
18 - 2 - -0.87361
19 - 2 - -0.8307
20 - 2 - -0.77676
21 - 2 - -0.72053
22 - 2 - -0.65433
23 - 2 - -0.62072
24 - 2 - -0.57706
25 - 2 - -0.55576
26 - 2 - -0.53553
27 - 2 - -0.53089
28 - 2 - -0.50061
29 - 2 - -0.48527
30 - 2 - -0.4677
31 - 2 - -0.43299
32 - 2 - -0.41689
33 - 2 - -0.40037
34 - 2 - -0.36507
35 - 2 - -0.34908
36 - 2 - -0.3298
37 - 2 - -0.32923
38 - 2 - -0.31668
39 - 2 - -0.29374
40 - 2 - -0.28147
41 - 0 - -0.10455
42 - 0 - -0.05499
43 - 0 - -0.03876
44 - 0 - -0.0162
45 - 0 - -0.00145
46 - 0 - 0.01203
47 - 0 - 0.01926
48 - 0 - 0.03857
49 - 0 - 0.04328
50 - 0 - 0.04553
51 - 0 - 0.05568
52 - 0 - 0.06805
53 - 0 - 0.07767
54 - 0 - 0.0799
55 - 0 - 0.08533
56 - 0 - 0.09551
57 - 0 - 0.10489
58 - 0 - 0.11054
59 - 0 - 0.11767
60 - 0 - 0.12267
61 - 0 - 0.12587
62 - 0 - 0.13369
63 - 0 - 0.13702
64 - 0 - 0.14753
65 - 0 - 0.16174
66 - 0 - 0.16396
67 - 0 - 0.16936
68 - 0 - 0.17239
69 - 0 - 0.17756
70 - 0 - 0.18491
71 - 0 - 0.18797
72 - 0 - 0.19204
73 - 0 - 0.19981
74 - 0 - 0.20357
75 - 0 - 0.20554
76 - 0 - 0.21135
77 - 0 - 0.2211
78 - 0 - 0.22713
79 - 0 - 0.23378
80 - 0 - 0.24942
81 - 0 - 0.25249
82 - 0 - 0.26298
83 - 0 - 0.2653
84 - 0 - 0.27074
85 - 0 - 0.28275
86 - 0 - 0.28753
87 - 0 - 0.29178
88 - 0 - 0.30086
89 - 0 - 0.30483
90 - 0 - 0.31805
91 - 0 - 0.32999
92 - 0 - 0.34894
93 - 0 - 0.3575
94 - 0 - 0.38732
95 - 0 - 0.40088
96 - 0 - 0.41119
97 - 0 - 0.41477
98 - 0 - 0.42534
99 - 0 - 0.44498
100 - 0 - 0.44769
101 - 0 - 0.47307
102 - 0 - 0.47847
103 - 0 - 0.48215
104 - 0 - 0.49052
105 - 0 - 0.49403
106 - 0 - 0.50112
107 - 0 - 0.50377
108 - 0 - 0.5172
109 - 0 - 0.53127
110 - 0 - 0.53689
111 - 0 - 0.55205
112 - 0 - 0.56481
113 - 0 - 0.57701
114 - 0 - 0.58728
115 - 0 - 0.60942
116 - 0 - 0.6162
117 - 0 - 0.62071
118 - 0 - 0.63105
119 - 0 - 0.64219
120 - 0 - 0.65916
121 - 0 - 0.66826
122 - 0 - 0.68704
123 - 0 - 0.69112
124 - 0 - 0.72117
125 - 0 - 0.73247
126 - 0 - 0.7393
127 - 0 - 0.75111
128 - 0 - 0.76574
129 - 0 - 0.77611
130 - 0 - 0.77893
131 - 0 - 0.78717
132 - 0 - 0.79976
133 - 0 - 0.80299
134 - 0 - 0.80847
135 - 0 - 0.82296
136 - 0 - 0.8835
137 - 0 - 0.88992
138 - 0 - 0.90098
139 - 0 - 0.90941
140 - 0 - 0.94653
141 - 0 - 0.95656
142 - 0 - 0.96513
143 - 0 - 0.98935
144 - 0 - 1.0237
145 - 0 - 1.03959
146 - 0 - 1.06884
147 - 0 - 1.10558
148 - 0 - 1.10873
149 - 0 - 1.11623
150 - 0 - 1.13175
151 - 0 - 1.13783
152 - 0 - 1.14371
153 - 0 - 1.16024
154 - 0 - 1.1838
155 - 0 - 1.20042
156 - 0 - 1.20912
157 - 0 - 1.22887
158 - 0 - 1.23211
159 - 0 - 1.24196
160 - 0 - 1.25614
161 - 0 - 1.29041
162 - 0 - 1.30383
163 - 0 - 1.31772
164 - 0 - 1.32506
165 - 0 - 1.3501
166 - 0 - 1.36642
167 - 0 - 1.38665
168 - 0 - 1.45885
169 - 0 - 1.48706
170 - 0 - 1.49704
171 - 0 - 1.5208
172 - 0 - 1.53657
173 - 0 - 1.55035
174 - 0 - 1.58467
175 - 0 - 1.59872
176 - 0 - 1.62001
177 - 0 - 1.63851
178 - 0 - 1.65387
179 - 0 - 1.67654
180 - 0 - 1.70692
181 - 0 - 1.72958
182 - 0 - 1.75609
183 - 0 - 1.79229
184 - 0 - 1.81037
185 - 0 - 1.84388
186 - 0 - 1.90671
187 - 0 - 1.92224
188 - 0 - 1.94502
189 - 0 - 1.97815
190 - 0 - 2.07464
191 - 0 - 2.13153
192 - 0 - 2.15897
193 - 0 - 2.2131
194 - 0 - 2.27085
195 - 0 - 2.29234
196 - 0 - 2.31726
197 - 0 - 2.34693
198 - 0 - 2.38007
199 - 0 - 2.38666
200 - 0 - 2.44091
201 - 0 - 2.48364
202 - 0 - 2.49391
203 - 0 - 2.5032
204 - 0 - 2.54745
205 - 0 - 2.57381
206 - 0 - 2.59712
207 - 0 - 2.60338
208 - 0 - 2.6096
209 - 0 - 2.63405
210 - 0 - 2.66038
211 - 0 - 2.68702
212 - 0 - 2.72177
213 - 0 - 2.72967
214 - 0 - 2.76001
215 - 0 - 2.79668
216 - 0 - 2.81391
217 - 0 - 2.81972
218 - 0 - 2.84138
219 - 0 - 2.88096
220 - 0 - 2.90489
221 - 0 - 2.99922
222 - 0 - 3.06353
223 - 0 - 3.07695
224 - 0 - 3.08203
225 - 0 - 3.12025
226 - 0 - 3.13951
227 - 0 - 3.17596
228 - 0 - 3.22014
229 - 0 - 3.2383
230 - 0 - 3.258
231 - 0 - 3.2625
232 - 0 - 3.28877
233 - 0 - 3.3487
234 - 0 - 3.36978
235 - 0 - 3.39117
236 - 0 - 3.39868
237 - 0 - 3.40802
238 - 0 - 3.43096
239 - 0 - 3.47881
240 - 0 - 3.53401
241 - 0 - 3.54065
242 - 0 - 3.55763
243 - 0 - 3.57173
244 - 0 - 3.57564
245 - 0 - 3.58409
246 - 0 - 3.6108
247 - 0 - 3.65635
248 - 0 - 3.72332
249 - 0 - 3.72852
250 - 0 - 3.74147
251 - 0 - 3.79515
252 - 0 - 3.80933
253 - 0 - 3.83712
254 - 0 - 3.8949
255 - 0 - 3.90993
256 - 0 - 3.9161
257 - 0 - 3.97006
258 - 0 - 4.02174
259 - 0 - 4.07869
260 - 0 - 4.3036
261 - 0 - 4.35993
262 - 0 - 4.4316
263 - 0 - 4.57917
264 - 0 - 4.61078
265 - 0 - 4.73257
266 - 0 - 4.76555
267 - 0 - 4.82703
268 - 0 - 4.88024
269 - 0 - 4.97529
270 - 0 - 5.00901
271 - 0 - 5.03834
272 - 0 - 5.06448
273 - 0 - 5.08965
274 - 0 - 5.25653
275 - 0 - 5.3486
276 - 0 - 5.38441
277 - 0 - 5.93829
278 - 0 - 6.31121
279 - 0 - 6.73265
280 - 0 - 6.76942
281 - 0 - 6.7913
282 - 0 - 6.79799
283 - 0 - 6.93053
284 - 0 - 6.97001
285 - 0 - 7.03493
286 - 0 - 7.12347
287 - 0 - 7.24384
288 - 0 - 7.24848
289 - 0 - 9.89498
290 - 0 - 23.55045
291 - 0 - 23.96613
292 - 0 - 23.97577
293 - 0 - 24.03121
294 - 0 - 24.05449
295 - 0 - 24.09583
296 - 0 - 25.88686
297 - 0 - 26.34042
298 - 0 - 27.46634
299 - 0 - 35.55534
300 - 0 - 49.92655
301 - 0 - 50.00467
302 - 0 - 215.89573
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.17186  
2 C 0.05346  
3 C -0.04137  
4 C -0.21135  
5 C -0.16606  
6 C -0.19747  
7 H 0.21797  
8 H 0.21634  
9 H 0.22929  
10 Cl 0.06452  
11 N 0.49641  
12 O -0.37632  
13 O -0.35352  
14 H 0.23994  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999035970 - -10.071653612
2 C1 Val(2S) 0.948048241 - -0.205761555
3 C1 Ryd(4S) 0.001798976 - 0.906317011
4 C1 Ryd(3S) 0.000092318 - 0.899183232
5 C1 Ryd(5S) 0.000010812 - 21.679929583
6 C1 Val(2p) 1.080353462 - -0.093899352
7 C1 Ryd(4p) 0.004286084 - 1.031373754
8 C1 Ryd(3p) 0.000487604 - 0.498418851
9 C1 Ryd(5p) 0.000225598 - 3.378159667
10 C1 Val(2p) 1.164940179 - -0.103415341
11 C1 Ryd(4p) 0.006242362 - 1.045658399
12 C1 Ryd(3p) 0.000312380 - 0.324353043
13 C1 Ryd(5p) 0.000097644 - 3.463199349
14 C1 Val(2p) 0.959182096 - -0.147337641
15 C1 Ryd(4p) 0.000761209 - 0.524055600
16 C1 Ryd(3p) 0.000372065 - 0.307608070
17 C1 Ryd(5p) 0.000032028 - 2.741490986
18 C1 Ryd(3d) 0.000831108 - 1.969835266
19 C1 Ryd(4d) 0.000632968 - 3.647567124
20 C1 Ryd(3d) 0.000262129 - 1.236510889
21 C1 Ryd(4d) 0.000165092 - 3.195006221
22 C1 Ryd(3d) 0.000545928 - 1.157529101
23 C1 Ryd(4d) 0.000051828 - 3.130327583
24 C1 Ryd(3d) 0.000734200 - 2.119662834
25 C1 Ryd(4d) 0.000561908 - 3.677740925
26 C1 Ryd(3d) 0.001740991 - 1.684711175
27 C1 Ryd(4d) 0.000051995 - 3.425180182
28 C2 Cor(1S) 1.998566686 - -10.123719103
29 C2 Val(2S) 0.866629844 - -0.197024190
30 C2 Ryd(3S) 0.000912577 - 0.959709520
31 C2 Ryd(4S) 0.000372231 - 1.383876307
32 C2 Ryd(5S) 0.000015506 - 20.814877041
33 C2 Val(2p) 0.875974099 - -0.107014456
34 C2 Ryd(4p) 0.007666712 - 0.910851921
35 C2 Ryd(3p) 0.000237385 - 0.506724484
36 C2 Ryd(5p) 0.000109593 - 3.454540337
37 C2 Val(2p) 1.102630888 - -0.130739054
38 C2 Ryd(4p) 0.006326421 - 1.156548876
39 C2 Ryd(3p) 0.000425075 - 0.551564613
40 C2 Ryd(5p) 0.000201584 - 3.416123184
41 C2 Val(2p) 1.076131214 - -0.168771729
42 C2 Ryd(4p) 0.003060384 - 0.539609655
43 C2 Ryd(3p) 0.000421793 - 0.365001405
44 C2 Ryd(5p) 0.000047109 - 2.795403178
45 C2 Ryd(3d) 0.000932286 - 2.073194206
46 C2 Ryd(4d) 0.000394622 - 3.779933176
47 C2 Ryd(3d) 0.000658352 - 1.291125925
48 C2 Ryd(4d) 0.000146255 - 3.227329483
49 C2 Ryd(3d) 0.000359574 - 1.273836197
50 C2 Ryd(4d) 0.000231355 - 3.206501286
51 C2 Ryd(3d) 0.001223782 - 1.956167084
52 C2 Ryd(4d) 0.000830582 - 3.636791950
53 C2 Ryd(3d) 0.001727165 - 1.660155480
54 C2 Ryd(4d) 0.000305097 - 3.354273676
55 C3 Cor(1S) 1.998435573 - -10.145854609
56 C3 Val(2S) 0.923906002 - -0.249425031
57 C3 Ryd(4S) 0.000870528 - 1.112987270
58 C3 Ryd(3S) 0.000251315 - 0.607835461
59 C3 Ryd(5S) 0.000017054 - 22.254076046
60 C3 Val(2p) 1.040350923 - -0.155328290
61 C3 Ryd(4p) 0.006633846 - 0.875494548
62 C3 Ryd(3p) 0.000252754 - 0.472495820
63 C3 Ryd(5p) 0.000202210 - 3.571292904
64 C3 Val(2p) 1.003491632 - -0.162410610
65 C3 Ryd(4p) 0.007176254 - 0.910356983
66 C3 Ryd(3p) 0.000353820 - 0.537575965
67 C3 Ryd(5p) 0.000193639 - 3.574276306
68 C3 Val(2p) 1.044656997 - -0.178983390
69 C3 Ryd(4p) 0.001348459 - 0.542333536
70 C3 Ryd(3p) 0.000410565 - 0.314864720
71 C3 Ryd(5p) 0.000028233 - 2.785099104
72 C3 Ryd(3d) 0.002803642 - 1.759194105
73 C3 Ryd(4d) 0.000588548 - 3.716363680
74 C3 Ryd(3d) 0.001261629 - 1.020359442
75 C3 Ryd(4d) 0.000208545 - 3.302774938
76 C3 Ryd(3d) 0.001632815 - 1.030862836
77 C3 Ryd(4d) 0.000167932 - 3.319593250
78 C3 Ryd(3d) 0.001923069 - 1.807548932
79 C3 Ryd(4d) 0.000521425 - 3.718904152
80 C3 Ryd(3d) 0.003559103 - 1.541661664
81 C3 Ryd(4d) 0.000122673 - 3.493141974
82 C4 Cor(1S) 1.998986781 - -10.066188298
83 C4 Val(2S) 0.947285125 - -0.200870579
84 C4 Ryd(4S) 0.001692813 - 1.161461985
85 C4 Ryd(3S) 0.000287607 - 0.709021088
86 C4 Ryd(5S) 0.000007290 - 21.592314982
87 C4 Val(2p) 1.069369783 - -0.102998112
88 C4 Ryd(4p) 0.004828902 - 0.783664075
89 C4 Ryd(3p) 0.000366448 - 0.429064627
90 C4 Ryd(5p) 0.000187282 - 3.401415547
91 C4 Val(2p) 1.180236370 - -0.103659555
92 C4 Ryd(4p) 0.006993276 - 1.095692399
93 C4 Ryd(3p) 0.000345860 - 0.393485180
94 C4 Ryd(5p) 0.000075876 - 3.456780004
95 C4 Val(2p) 0.993812494 - -0.147540452
96 C4 Ryd(4p) 0.000972917 - 0.473880158
97 C4 Ryd(3p) 0.000415868 - 0.281717389
98 C4 Ryd(5p) 0.000026453 - 2.764195919
99 C4 Ryd(3d) 0.001260992 - 2.131039730
100 C4 Ryd(4d) 0.000209882 - 3.470332934
101 C4 Ryd(3d) 0.000263607 - 1.478063234
102 C4 Ryd(4d) 0.000118173 - 2.940242379
103 C4 Ryd(3d) 0.000497023 - 1.384124785
104 C4 Ryd(4d) 0.000071659 - 2.842926574
105 C4 Ryd(3d) 0.000844594 - 2.115601198
106 C4 Ryd(4d) 0.000720256 - 3.457019725
107 C4 Ryd(3d) 0.001401184 - 1.828426644
108 C4 Ryd(4d) 0.000072367 - 3.199302430
109 C5 Cor(1S) 1.999146034 - -10.070204532
110 C5 Val(2S) 0.952371076 - -0.205172585
111 C5 Ryd(3S) 0.001389820 - 0.973047802
112 C5 Ryd(4S) 0.000083597 - 1.128234559
113 C5 Ryd(5S) 0.000007482 - 21.321353598
114 C5 Val(2p) 1.169172860 - -0.092540654
115 C5 Ryd(4p) 0.006620685 - 1.075510811
116 C5 Ryd(3p) 0.000275331 - 0.345756841
117 C5 Ryd(5p) 0.000063552 - 3.418864642
118 C5 Val(2p) 1.062037193 - -0.084781386
119 C5 Ryd(4p) 0.004514937 - 0.784981865
120 C5 Ryd(3p) 0.000406883 - 0.505314719
121 C5 Ryd(5p) 0.000196093 - 3.386303523
122 C5 Val(2p) 0.963624607 - -0.145087066
123 C5 Ryd(4p) 0.000696892 - 0.501424627
124 C5 Ryd(3p) 0.000285772 - 0.305461392
125 C5 Ryd(5p) 0.000019602 - 2.693516712
126 C5 Ryd(3d) 0.000789001 - 2.037710683
127 C5 Ryd(4d) 0.000497827 - 3.528496349
128 C5 Ryd(3d) 0.000409736 - 1.258198968
129 C5 Ryd(4d) 0.000042495 - 2.968096721
130 C5 Ryd(3d) 0.000216095 - 1.369181772
131 C5 Ryd(4d) 0.000132083 - 3.059831652
132 C5 Ryd(3d) 0.000809955 - 2.158378740
133 C5 Ryd(4d) 0.000792187 - 3.570146821
134 C5 Ryd(3d) 0.001389108 - 1.753686368
135 C5 Ryd(4d) 0.000067926 - 3.277635788
136 C6 Cor(1S) 1.999149342 - -10.066126625
137 C6 Val(2S) 0.949813322 - -0.201755003
138 C6 Ryd(3S) 0.001160713 - 1.340265975
139 C6 Ryd(4S) 0.000135569 - 1.749861913
140 C6 Ryd(5S) 0.000008160 - 20.318761995
141 C6 Val(2p) 1.104683306 - -0.087292432
142 C6 Ryd(4p) 0.005332613 - 0.970466970
143 C6 Ryd(3p) 0.000384642 - 0.437937149
144 C6 Ryd(5p) 0.000134669 - 3.341029020
145 C6 Val(2p) 1.128692576 - -0.090500380
146 C6 Ryd(4p) 0.005510617 - 0.956889519
147 C6 Ryd(3p) 0.000322905 - 0.436065245
148 C6 Ryd(5p) 0.000095217 - 3.359317634
149 C6 Val(2p) 0.995656690 - -0.144533930
150 C6 Ryd(4p) 0.000985547 - 0.499954881
151 C6 Ryd(3p) 0.000276944 - 0.293924092
152 C6 Ryd(5p) 0.000029629 - 2.725805997
153 C6 Ryd(3d) 0.000761462 - 2.190945785
154 C6 Ryd(4d) 0.000835493 - 3.590146248
155 C6 Ryd(3d) 0.000322859 - 1.321702180
156 C6 Ryd(4d) 0.000101638 - 3.035994326
157 C6 Ryd(3d) 0.000288664 - 1.299186111
158 C6 Ryd(4d) 0.000080221 - 3.014827904
159 C6 Ryd(3d) 0.000814444 - 2.039330258
160 C6 Ryd(4d) 0.000411774 - 3.537066192
161 C6 Ryd(3d) 0.001424383 - 1.763927516
162 C6 Ryd(4d) 0.000058591 - 3.288001345
163 H7 Val(1S) 0.780784820 - 0.021106965
164 H7 Ryd(2S) 0.000426688 - 1.026632671
165 H7 Ryd(3S) 0.000163222 - 1.987854097
166 H7 Ryd(2p) 0.000194179 - 2.680892519
167 H7 Ryd(2p) 0.000254037 - 2.720262987
168 H7 Ryd(2p) 0.000206038 - 1.893897441
169 H8 Val(1S) 0.782344445 - 0.018708118
170 H8 Ryd(2S) 0.000485414 - 0.992164762
171 H8 Ryd(3S) 0.000161332 - 1.971060101
172 H8 Ryd(2p) 0.000397505 - 2.851745832
173 H8 Ryd(2p) 0.000069555 - 2.537673605
174 H8 Ryd(2p) 0.000198461 - 1.886961096
175 H9 Val(1S) 0.769038492 - 0.020460613
176 H9 Ryd(2S) 0.000813838 - 1.061102442
177 H9 Ryd(3S) 0.000197344 - 1.914783393
178 H9 Ryd(2p) 0.000093225 - 2.572085003
179 H9 Ryd(2p) 0.000338928 - 2.853938555
180 H9 Ryd(2p) 0.000223491 - 1.890840550
181 Cl10 Cor(1S) 1.999999906 - -100.277079104
182 Cl10 Cor(2S) 1.999684922 - -10.468793429
183 Cl10 Val(3S) 1.833362822 - -1.015822291
184 Cl10 Ryd(5S) 0.002022195 - 1.060452367
185 Cl10 Ryd(4S) 0.000094385 - 0.768167391
186 Cl10 Ryd(6S) 0.000001749 - 17.519038000
187 Cl10 Ryd(7S) 0.000000003 - 207.844601749
188 Cl10 Cor(2p) 1.999962352 - -7.242803178
189 Cl10 Val(3p) 1.685158713 - -0.317846996
190 Cl10 Ryd(4p) 0.002611814 - 0.495920893
191 Cl10 Ryd(5p) 0.000195132 - 0.625800486
192 Cl10 Ryd(6p) 0.000038696 - 2.765347470
193 Cl10 Ryd(7p) 0.000002122 - 25.653768446
194 Cl10 Cor(2p) 1.999943248 - -7.245337748
195 Cl10 Val(3p) 1.493382160 - -0.308548778
196 Cl10 Ryd(4p) 0.002524804 - 0.461112340
197 Cl10 Ryd(5p) 0.000121984 - 0.614930959
198 Cl10 Ryd(6p) 0.000038008 - 2.951452570
199 Cl10 Ryd(7p) 0.000001871 - 25.706411784
200 Cl10 Cor(2p) 1.999991403 - -7.240558041
201 Cl10 Val(3p) 1.905235199 - -0.337473487
202 Cl10 Ryd(4p) 0.001961986 - 0.461560565
203 Cl10 Ryd(5p) 0.000157387 - 0.537740228
204 Cl10 Ryd(6p) 0.000023240 - 2.259031585
205 Cl10 Ryd(7p) 0.000001216 - 25.472872228
206 Cl10 Ryd(3d) 0.003058641 - 1.555269432
207 Cl10 Ryd(4d) 0.000071069 - 2.654546787
208 Cl10 Ryd(3d) 0.001517652 - 0.816788217
209 Cl10 Ryd(4d) 0.000062945 - 2.273679754
210 Cl10 Ryd(3d) 0.001875392 - 0.855468754
211 Cl10 Ryd(4d) 0.000043509 - 2.343930849
212 Cl10 Ryd(3d) 0.001164068 - 1.205951012
213 Cl10 Ryd(4d) 0.000018872 - 2.627160418
214 Cl10 Ryd(3d) 0.001085724 - 1.005376715
215 Cl10 Ryd(4d) 0.000062841 - 2.393003418
216 N11 Cor(1S) 1.999422870 - -14.422406086
217 N11 Val(2S) 1.085296144 - -0.543401686
218 N11 Ryd(4S) 0.004629609 - 1.210109551
219 N11 Ryd(3S) 0.000591477 - 0.801083159
220 N11 Ryd(5S) 0.000010981 - 35.266675373
221 N11 Val(2p) 1.187056964 - -0.318122366
222 N11 Ryd(4p) 0.011143190 - 0.930393062
223 N11 Ryd(3p) 0.001443777 - 0.623885984
224 N11 Ryd(5p) 0.000056990 - 4.251375250
225 N11 Val(2p) 1.076373219 - -0.307943893
226 N11 Ryd(4p) 0.012490394 - 0.951800436
227 N11 Ryd(3p) 0.000333603 - 0.605253595
228 N11 Ryd(5p) 0.000049302 - 4.204056744
229 N11 Val(2p) 1.101334934 - -0.315690043
230 N11 Ryd(4p) 0.007595879 - 0.773106255
231 N11 Ryd(3p) 0.000315992 - 0.532846964
232 N11 Ryd(5p) 0.000045391 - 4.005386879
233 N11 Ryd(3d) 0.002853869 - 2.214245339
234 N11 Ryd(4d) 0.000149301 - 4.796658506
235 N11 Ryd(3d) 0.002135628 - 2.030850359
236 N11 Ryd(4d) 0.000061116 - 4.603625663
237 N11 Ryd(3d) 0.002634407 - 2.171152293
238 N11 Ryd(4d) 0.000102928 - 4.639141805
239 N11 Ryd(3d) 0.003274976 - 2.169659573
240 N11 Ryd(4d) 0.000092118 - 4.752490696
241 N11 Ryd(3d) 0.004041659 - 1.933496367
242 N11 Ryd(4d) 0.000051963 - 4.532678095
243 O12 Cor(1S) 1.999794145 - -18.959842139
244 O12 Val(2S) 1.750553123 - -0.919861923
245 O12 Ryd(3S) 0.001516176 - 1.282334685
246 O12 Ryd(4S) 0.000165971 - 1.925113613
247 O12 Ryd(5S) 0.000000208 - 49.415803001
248 O12 Val(2p) 1.832511521 - -0.308160268
249 O12 Ryd(3p) 0.002845779 - 0.690910091
250 O12 Ryd(4p) 0.000155510 - 1.072717441
251 O12 Ryd(5p) 0.000010764 - 5.010994826
252 O12 Val(2p) 1.339416128 - -0.285907833
253 O12 Ryd(3p) 0.001610443 - 0.614154964
254 O12 Ryd(4p) 0.000122799 - 0.955910944
255 O12 Ryd(5p) 0.000044988 - 5.115698037
256 O12 Val(2p) 1.432461493 - -0.292809002
257 O12 Ryd(3p) 0.001775184 - 0.601635555
258 O12 Ryd(4p) 0.000170017 - 0.964985560
259 O12 Ryd(5p) 0.000025514 - 5.006683536
260 O12 Ryd(3d) 0.002542070 - 1.896589857
261 O12 Ryd(4d) 0.000027243 - 6.889367360
262 O12 Ryd(3d) 0.001533383 - 1.761601474
263 O12 Ryd(4d) 0.000016961 - 6.786112040
264 O12 Ryd(3d) 0.003496272 - 2.045018982
265 O12 Ryd(4d) 0.000028885 - 6.950150988
266 O12 Ryd(3d) 0.003052631 - 1.873494292
267 O12 Ryd(4d) 0.000029216 - 6.855610451
268 O12 Ryd(3d) 0.002390170 - 1.811921551
269 O12 Ryd(4d) 0.000020473 - 6.823201049
270 O13 Cor(1S) 1.999790600 - -18.959229606
271 O13 Val(2S) 1.747661860 - -0.919152758
272 O13 Ryd(3S) 0.001345296 - 1.348264283
273 O13 Ryd(4S) 0.000212622 - 1.932250752
274 O13 Ryd(5S) 0.000000239 - 49.433854548
275 O13 Val(2p) 1.645494202 - -0.298285836
276 O13 Ryd(3p) 0.002411961 - 0.664361883
277 O13 Ryd(4p) 0.000155291 - 0.941599351
278 O13 Ryd(5p) 0.000023982 - 5.130845998
279 O13 Val(2p) 1.534659301 - -0.295875179
280 O13 Ryd(3p) 0.002213710 - 0.646505733
281 O13 Ryd(4p) 0.000118918 - 1.023573745
282 O13 Ryd(5p) 0.000023394 - 5.059283295
283 O13 Val(2p) 1.403857392 - -0.291520353
284 O13 Ryd(3p) 0.001729745 - 0.614523308
285 O13 Ryd(4p) 0.000172165 - 0.922250395
286 O13 Ryd(5p) 0.000029284 - 5.047449194
287 O13 Ryd(3d) 0.002935264 - 1.877721041
288 O13 Ryd(4d) 0.000024644 - 6.846148819
289 O13 Ryd(3d) 0.002857696 - 1.923939096
290 O13 Ryd(4d) 0.000020255 - 6.877493712
291 O13 Ryd(3d) 0.002384353 - 1.898475138
292 O13 Ryd(4d) 0.000027353 - 6.866526081
293 O13 Ryd(3d) 0.002772978 - 1.860160374
294 O13 Ryd(4d) 0.000033237 - 6.878114964
295 O13 Ryd(3d) 0.002543620 - 1.812913422
296 O13 Ryd(4d) 0.000020706 - 6.828203786
297 H14 Val(1S) 0.758377364 - 0.026169940
298 H14 Ryd(2S) 0.000854739 - 1.219377131
299 H14 Ryd(3S) 0.000170845 - 1.703228032
300 H14 Ryd(2p) 0.000110234 - 2.634355270
301 H14 Ryd(2p) 0.000360067 - 2.853588676
302 H14 Ryd(2p) 0.000185655 - 1.933958496

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(34.25%)p1.92(65.62%)d0.00(0.13%) 0.965262797 - -0.103691326
2 BD(1)C2(C1) 2s(37.83%)p1.64(62.07%)d0.00(0.11%) 1.021999389 - -0.130836265
3 BD(1)C1(C6) 1s(36.62%)p1.73(63.27%)d0.00(0.11%) 1.007071780 - -0.104475707
4 BD(1)C6(C1) 6s(35.29%)p1.83(64.59%)d0.00(0.12%) 0.983065289 - -0.093634092
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.959176176 - -0.147250625
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.996137762 - -0.145249739
7 BD(1)C1(H14) 1s(28.99%)p2.45(70.96%)d0.00(0.04%) 1.228271538 - -0.178265220
8 BD(1)H14(C1) 14s(99.95%)p0.00(0.05%) 0.758747754 - 0.028584215
9 BD(1)C2(C3) 2s(38.29%)p1.61(61.65%)d0.00(0.06%) 1.016957573 - -0.136399166
10 BD(1)C3(C2) 3s(37.47%)p1.67(62.41%)d0.00(0.12%) 0.995377166 - -0.131065448
11 BD(2)C2(C3) 2s(0.02%)p99.99(99.96%)d1.46(0.02%) 1.076211657 - -0.167775800
12 BD(2)C3(C2) 3s(0.01%)p1.00(99.97%)d0.00(0.03%) 1.044694243 - -0.177515779
13 BD(1)C2(N11) 2s(23.70%)p3.21(76.18%)d0.00(0.11%) 0.809778731 - -0.149767798
14 BD(1)N11(C2) 11s(35.39%)p1.82(64.55%)d0.00(0.06%) 1.280224873 - -0.435820244
15 BD(1)C3(C4) 3s(38.64%)p1.59(61.27%)d0.00(0.09%) 1.022594568 - -0.134292892
16 BD(1)C4(C3) 4s(34.79%)p1.87(65.09%)d0.00(0.12%) 0.978792908 - -0.107193894
17 BD(1)C3(Cl10) 3s(23.48%)p3.24(76.06%)d0.02(0.46%) 0.957808440 - -0.291420932
18 BD(1)Cl10(C3) 10s(17.17%)p4.80(82.47%)d0.02(0.35%) 1.057189367 - -0.330821654
19 BD(1)C4(C5) 4s(36.17%)p1.76(63.69%)d0.00(0.13%) 1.005501703 - -0.105960224
20 BD(1)C5(C4) 5s(35.49%)p1.81(64.40%)d0.00(0.11%) 0.984260108 - -0.095582383
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.994228916 - -0.148296194
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.964266342 - -0.145777416
23 BD(1)C4(H9) 4s(28.91%)p2.46(71.04%)d0.00(0.05%) 1.220494839 - -0.175261588
24 BD(1)H9(C4) 9s(99.96%)p0.00(0.04%) 0.769359619 - 0.022742748
25 BD(1)C5(C6) 5s(35.80%)p1.79(64.08%)d0.00(0.12%) 0.997827749 - -0.100664980
26 BD(1)C6(C5) 6s(35.58%)p1.81(64.31%)d0.00(0.11%) 0.996984278 - -0.099433366
27 BD(1)C5(H8) 5s(28.59%)p2.50(71.37%)d0.00(0.04%) 1.209070622 - -0.168429328
28 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.782702842 - 0.020736360
29 BD(1)C6(H7) 6s(29.00%)p2.45(70.96%)d0.00(0.04%) 1.211003802 - -0.167896329
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.781130195 - 0.023102086
31 BD(1)N11(O12) 11s(31.95%)p2.13(67.95%)d0.00(0.10%) 1.009711030 - -0.350699346
32 BD(1)O12(N11) 12s(24.20%)p3.12(75.39%)d0.02(0.41%) 1.053145715 - -0.359715337
33 BD(1)N11(O13) 11s(32.29%)p2.09(67.62%)d0.00(0.09%) 1.010398422 - -0.350954011
34 BD(1)O13(N11) 13s(24.51%)p3.06(75.08%)d0.02(0.42%) 1.050866045 - -0.360272706
35 BD(2)N11(O13) 11s(0.16%)p99.99(99.63%)d1.26(0.21%) 1.160374385 - -0.332882593
36 BD(2)O13(N11) 13s(0.47%)p99.99(99.22%)d0.66(0.31%) 1.420422835 - -0.298042874
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999038165 - -10.071851259
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998566673 - -10.124166806
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.998437663 - -10.145891929
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.998988898 - -10.066613631
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999148707 - -10.070403681
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999152121 - -10.066327734
43 CR(1)Cl10 s(100.00%) 1.999999906 - -100.277084956
44 CR(2)Cl10 s(100.00%)p0.00(0.00%) 1.999683404 - -10.469494555
45 CR(3)Cl10 s(0.00%)p1.00(100.00%) 1.999962299 - -7.242800599
46 CR(4)Cl10 s(0.00%)p1.00(100.00%) 1.999943152 - -7.245298942
47 CR(5)Cl10 s(0.00%)p1.00(100.00%) 1.999991329 - -7.240523870
48 CR(1)N11 s(100.00%) 1.999423209 - -14.422088228
49 CR(1)O12 s(100.00%)p0.00(0.00%) 1.999792940 - -18.960858248
50 CR(1)O13 s(100.00%)p0.00(0.00%) 1.999789370 - -18.960276927
51 LP(1)Cl10 s(82.48%)p0.21(17.51%)d0.00(0.01%) 1.992654324 - -0.947556121
52 LP(2)Cl10 s(0.44%)p99.99(99.55%)d0.03(0.01%) 1.965680803 - -0.341739647
53 LP(3)Cl10 s(0.02%)p99.99(99.95%)d1.24(0.03%) 1.911582993 - -0.338241938
54 LP(1)O12 s(75.28%)p0.33(24.69%)d0.00(0.03%) 1.981532114 - -0.824144788
55 LP(2)O12 s(0.04%)p99.99(99.76%)d4.55(0.19%) 1.897312182 - -0.313559280
56 LP(3)O12 s(0.49%)p99.99(99.23%)d0.56(0.28%) 1.438328945 - -0.300360593
57 LP(1)O13 s(75.00%)p0.33(24.97%)d0.00(0.03%) 1.981353937 - -0.822657407
58 LP(2)O13 s(0.04%)p99.99(99.75%)d4.68(0.21%) 1.894559433 - -0.313480214
59 RY*(1)C1 s(0.54%)p99.99(89.72%)d17.95(9.74%) 0.006333319 - 1.278520748
60 RY*(2)C1 s(0.04%)p99.99(95.71%)d99.99(4.25%) 0.002683067 - 1.027679932
61 RY*(3)C1 s(42.83%)p0.66(28.18%)d0.68(28.99%) 0.000974495 - 1.173968036
62 RY*(4)C1 s(15.91%)p3.11(49.53%)d2.17(34.57%) 0.000880408 - 1.097386841
63 RY*(5)C1 s(3.85%)p14.61(56.23%)d10.37(39.92%) 0.000554399 - 1.739365406
64 RY*(6)C1 s(0.20%)p14.90(3.04%)d99.99(96.76%) 0.000445886 - 2.555752398
65 RY*(7)C1 s(17.06%)p1.95(33.24%)d2.91(49.71%) 0.000376624 - 1.529634203
66 RY*(8)C1 s(2.33%)p6.26(14.58%)d35.67(83.09%) 0.000223278 - 1.681719603
67 RY*(9)C1 s(7.51%)p8.77(65.86%)d3.55(26.63%) 0.000198043 - 2.327562908
68 RY*(10)C1 s(21.26%)p2.66(56.52%)d1.05(22.22%) 0.000111627 - 2.193617450
69 RY*(11)C1 s(8.36%)p5.04(42.11%)d5.92(49.53%) 0.000078279 - 1.611185793
70 RY*(12)C1 s(53.16%)p0.53(28.27%)d0.35(18.56%) 0.000062298 - 1.434297988
71 RY*(13)C1 s(4.44%)p12.84(57.03%)d8.67(38.52%) 0.000037256 - 1.681197031
72 RY*(14)C1 s(5.23%)p3.15(16.46%)d14.97(78.31%) 0.000022014 - 1.505335708
73 RY*(15)C1 s(7.84%)p3.73(29.27%)d8.02(62.89%) 0.000015245 - 2.729311608
74 RY*(16)C1 s(6.06%)p13.46(81.60%)d2.04(12.34%) 0.000021277 - 3.176439573
75 RY*(17)C1 s(0.31%)p99.99(96.54%)d10.10(3.15%) 0.000003062 - 2.660843747
76 RY*(18)C1 s(10.70%)p1.69(18.10%)d6.65(71.20%) 0.000010367 - 2.916748590
77 RY*(19)C1 s(90.74%)p0.09(8.58%)d0.01(0.68%) 0.000001677 - 19.819367677
78 RY*(20)C1 s(0.09%)p67.10(5.91%)d99.99(94.01%) 0.000000299 - 3.175192371
79 RY*(21)C1 s(0.04%)p99.99(20.95%)d99.99(79.01%) 0.000001739 - 1.321551428
80 RY*(22)C1 s(1.63%)p1.69(2.76%)d58.51(95.60%) 0.000002058 - 3.390606445
81 RY*(1)C2 s(0.19%)p99.99(96.49%)d17.05(3.32%) 0.008153735 - 1.060052404
82 RY*(2)C2 s(0.04%)p99.99(94.37%)d99.99(5.59%) 0.007121895 - 0.980234991
83 RY*(3)C2 s(2.01%)p43.43(87.16%)d5.40(10.83%) 0.001924185 - 0.925415653
84 RY*(4)C2 s(49.41%)p0.05(2.33%)d0.98(48.26%) 0.001284577 - 0.892320737
85 RY*(5)C2 s(1.59%)p7.48(11.90%)d54.33(86.50%) 0.000959839 - 2.041427413
86 RY*(6)C2 s(7.63%)p3.62(27.57%)d8.50(64.80%) 0.000873610 - 1.288446731
87 RY*(7)C2 s(25.80%)p0.11(2.91%)d2.76(71.29%) 0.000680680 - 2.005314702
88 RY*(8)C2 s(1.65%)p16.27(26.81%)d43.42(71.54%) 0.000527962 - 2.280226506
89 RY*(9)C2 s(13.48%)p3.12(42.04%)d3.30(44.48%) 0.000466127 - 1.802584608
90 RY*(10)C2 s(21.33%)p0.77(16.51%)d2.91(62.16%) 0.000402443 - 2.358658989
91 RY*(11)C2 s(15.89%)p2.93(46.56%)d2.36(37.55%) 0.000188260 - 3.619170316
92 RY*(12)C2 s(4.91%)p10.18(49.99%)d9.18(45.10%) 0.000123410 - 1.700236997
93 RY*(13)C2 s(8.55%)p7.51(64.17%)d3.19(27.28%) 0.000088447 - 1.972725214
94 RY*(14)C2 s(4.24%)p18.43(78.21%)d4.13(17.54%) 0.000067594 - 2.286010621
95 RY*(15)C2 s(1.89%)p2.83(5.34%)d49.08(92.77%) 0.000061011 - 3.043484843
96 RY*(16)C2 s(7.02%)p7.22(50.71%)d6.02(42.26%) 0.000043504 - 3.086199690
97 RY*(17)C2 s(3.71%)p9.26(34.37%)d16.68(61.92%) 0.000022750 - 3.210587830
98 RY*(18)C2 s(31.34%)p0.99(31.17%)d1.20(37.49%) 0.000012240 - 2.185243726
99 RY*(19)C2 s(2.36%)p12.10(28.50%)d29.35(69.14%) 0.000017153 - 1.960639111
100 RY*(20)C2 s(88.33%)p0.05(4.20%)d0.08(7.47%) 0.000003164 - 17.916715546
101 RY*(21)C2 s(0.57%)p99.99(95.33%)d7.12(4.09%) 0.000000581 - 2.568755464
102 RY*(22)C2 s(8.22%)p0.42(3.48%)d10.74(88.30%) 0.000000984 - 3.111364195
103 RY*(1)C3 s(0.32%)p99.99(94.36%)d16.88(5.32%) 0.007665611 - 0.959652704
104 RY*(2)C3 s(0.21%)p99.99(84.77%)d70.53(15.02%) 0.006635922 - 0.803631616
105 RY*(3)C3 s(0.10%)p99.99(35.69%)d99.99(64.22%) 0.003761754 - 0.817316051
106 RY*(4)C3 s(5.60%)p2.16(12.09%)d14.70(82.32%) 0.001004601 - 1.781180164
107 RY*(5)C3 s(52.12%)p0.09(4.53%)d0.83(43.35%) 0.000814950 - 1.091193523
108 RY*(6)C3 s(1.47%)p9.48(13.98%)d57.32(84.54%) 0.000616311 - 2.197112963
109 RY*(7)C3 s(9.09%)p3.12(28.36%)d6.88(62.55%) 0.000578131 - 1.881095190
110 RY*(8)C3 s(7.39%)p2.50(18.49%)d10.04(74.13%) 0.000484880 - 2.066780752
111 RY*(9)C3 s(22.59%)p1.65(37.30%)d1.78(40.11%) 0.000257508 - 1.512611166
112 RY*(10)C3 s(1.49%)p33.27(49.53%)d32.91(48.98%) 0.000224346 - 1.626170546
113 RY*(11)C3 s(12.30%)p4.44(54.60%)d2.69(33.10%) 0.000116522 - 2.328390054
114 RY*(12)C3 s(41.60%)p1.15(47.91%)d0.25(10.49%) 0.000092266 - 1.610330196
115 RY*(13)C3 s(20.46%)p3.18(65.04%)d0.71(14.50%) 0.000069727 - 2.815637552
116 RY*(14)C3 s(4.65%)p13.12(60.98%)d7.40(34.37%) 0.000053034 - 3.776477168
117 RY*(15)C3 s(2.13%)p25.18(53.72%)d20.69(44.14%) 0.000024543 - 2.198427623
118 RY*(16)C3 s(0.34%)p99.99(35.32%)d99.99(64.34%) 0.000010678 - 2.162733592
119 RY*(17)C3 s(21.16%)p1.92(40.53%)d1.81(38.31%) 0.000017591 - 2.244745991
120 RY*(18)C3 s(0.07%)p36.16(2.46%)d99.99(97.47%) 0.000010138 - 2.984824812
121 RY*(19)C3 s(1.32%)p42.04(55.44%)d32.79(43.24%) 0.000007407 - 1.778684684
122 RY*(20)C3 s(1.37%)p68.94(94.63%)d2.91(3.99%) 0.000006117 - 2.760533989
123 RY*(21)C3 s(89.80%)p0.10(9.32%)d0.01(0.88%) 0.000002080 - 19.492633724
124 RY*(22)C3 s(4.82%)p0.26(1.25%)d19.49(93.93%) 0.000002986 - 3.367114623
125 RY*(1)C4 s(0.61%)p99.99(91.33%)d13.23(8.06%) 0.006382382 - 1.151443561
126 RY*(2)C4 s(0.78%)p99.99(96.35%)d3.67(2.87%) 0.002985153 - 0.959579037
127 RY*(3)C4 s(65.01%)p0.30(19.40%)d0.24(15.59%) 0.001061826 - 1.068806893
128 RY*(4)C4 s(0.32%)p99.99(75.87%)d75.58(23.82%) 0.000807940 - 0.660794685
129 RY*(5)C4 s(17.92%)p0.62(11.17%)d3.96(70.91%) 0.000702220 - 1.971378908
130 RY*(6)C4 s(0.41%)p36.02(14.77%)d99.99(84.82%) 0.000383237 - 2.234811865
131 RY*(7)C4 s(33.78%)p1.23(41.46%)d0.73(24.76%) 0.000317161 - 1.908141915
132 RY*(8)C4 s(0.61%)p69.57(42.58%)d92.80(56.80%) 0.000264564 - 1.260807714
133 RY*(9)C4 s(7.94%)p10.11(80.22%)d1.49(11.84%) 0.000169450 - 1.215060719
134 RY*(10)C4 s(23.52%)p1.00(23.42%)d2.26(53.06%) 0.000105057 - 1.576771682
135 RY*(11)C4 s(15.89%)p2.20(34.90%)d3.10(49.21%) 0.000070905 - 1.849269060
136 RY*(12)C4 s(8.82%)p7.04(62.05%)d3.30(29.14%) 0.000041242 - 2.590301431
137 RY*(13)C4 s(10.52%)p2.95(31.01%)d5.56(58.47%) 0.000016209 - 1.837296754
138 RY*(14)C4 s(0.57%)p9.04(5.11%)d99.99(94.32%) 0.000009513 - 3.601572152
139 RY*(15)C4 s(93.91%)p0.04(3.37%)d0.03(2.72%) 0.000000586 - 20.034905497
140 RY*(16)C4 s(0.67%)p7.99(5.38%)d99.99(93.94%) 0.000008252 - 1.566027153
141 RY*(17)C4 s(1.67%)p32.09(53.47%)d26.93(44.87%) 0.000003009 - 0.748095241
142 RY*(18)C4 s(0.04%)p99.99(5.38%)d99.99(94.58%) 0.000000491 - 2.988912820
143 RY*(19)C4 s(0.40%)p99.99(98.11%)d3.74(1.49%) 0.000000957 - 2.771803687
144 RY*(20)C4 s(8.12%)p2.56(20.76%)d8.75(71.11%) 0.000007066 - 2.836946115
145 RY*(21)C4 s(8.37%)p10.03(83.95%)d0.92(7.68%) 0.000004231 - 2.987034878
146 RY*(22)C4 s(0.27%)p0.60(0.16%)d99.99(99.57%) 0.000002161 - 3.552079752
147 RY*(1)C5 s(0.42%)p99.99(89.51%)d23.91(10.07%) 0.006123081 - 1.228714617
148 RY*(2)C5 s(0.23%)p99.99(98.81%)d4.25(0.96%) 0.002274871 - 1.326199850
149 RY*(3)C5 s(48.61%)p0.13(6.43%)d0.92(44.95%) 0.000885241 - 1.712657884
150 RY*(4)C5 s(2.18%)p18.89(41.14%)d26.03(56.68%) 0.000675928 - 1.463330157
151 RY*(5)C5 s(0.25%)p99.99(64.73%)d99.99(35.02%) 0.000574789 - 0.696224912
152 RY*(6)C5 s(0.07%)p60.97(4.19%)d99.99(95.74%) 0.000396596 - 2.512620305
153 RY*(7)C5 s(36.58%)p0.16(5.88%)d1.57(57.54%) 0.000217797 - 1.828717635
154 RY*(8)C5 s(33.24%)p0.17(5.80%)d1.83(60.95%) 0.000127438 - 1.358191863
155 RY*(9)C5 s(5.96%)p14.35(85.60%)d1.42(8.44%) 0.000064388 - 3.280888703
156 RY*(10)C5 s(1.78%)p38.15(68.03%)d16.93(30.19%) 0.000042884 - 3.306566714
157 RY*(11)C5 s(35.77%)p0.76(27.09%)d1.04(37.14%) 0.000045434 - 1.977748534
158 RY*(12)C5 s(0.29%)p99.99(39.93%)d99.99(59.77%) 0.000022236 - 1.168122508
159 RY*(13)C5 s(5.36%)p8.03(43.03%)d9.63(51.61%) 0.000007332 - 1.699500642
160 RY*(14)C5 s(3.18%)p13.06(41.48%)d17.42(55.35%) 0.000008841 - 2.445889665
161 RY*(15)C5 s(86.57%)p0.12(10.70%)d0.03(2.73%) 0.000001839 - 18.416556061
162 RY*(16)C5 s(28.07%)p0.18(5.10%)d2.38(66.83%) 0.000010201 - 2.725403760
163 RY*(17)C5 s(10.89%)p6.25(68.03%)d1.94(21.08%) 0.000002842 - 2.916529928
164 RY*(18)C5 s(0.08%)p63.89(5.30%)d99.99(94.62%) 0.000001108 - 1.392999193
165 RY*(19)C5 s(0.01%)p1.00(99.36%)d0.01(0.63%) 0.000000064 - 2.781849534
166 RY*(20)C5 s(0.09%)p99.99(84.90%)d99.99(15.02%) 0.000001136 - 0.467400382
167 RY*(21)C5 s(0.05%)p23.15(1.26%)d99.99(98.69%) 0.000000116 - 3.278105160
168 RY*(22)C5 s(0.42%)p9.39(3.91%)d99.99(95.67%) 0.000001138 - 3.419988506
169 RY*(1)C6 s(0.49%)p99.99(87.89%)d23.96(11.63%) 0.005838169 - 1.285570022
170 RY*(2)C6 s(0.23%)p99.99(99.28%)d2.08(0.48%) 0.002211212 - 1.334293846
171 RY*(3)C6 s(1.71%)p43.88(75.18%)d13.48(23.10%) 0.000806330 - 0.507821980
172 RY*(4)C6 s(16.86%)p2.24(37.75%)d2.69(45.39%) 0.000713084 - 1.461646459
173 RY*(5)C6 s(26.37%)p0.77(20.22%)d2.03(53.41%) 0.000581267 - 2.079781383
174 RY*(6)C6 s(0.87%)p0.87(0.76%)d99.99(98.37%) 0.000338606 - 2.813781464
175 RY*(7)C6 s(58.28%)p0.24(13.72%)d0.48(28.00%) 0.000219964 - 2.441155479
176 RY*(8)C6 s(46.09%)p0.07(3.21%)d1.10(50.70%) 0.000133675 - 1.843425481
177 RY*(9)C6 s(6.59%)p3.95(26.06%)d10.22(67.35%) 0.000101558 - 1.270340414
178 RY*(10)C6 s(0.68%)p58.90(39.82%)d88.00(59.50%) 0.000077442 - 1.422864254
179 RY*(11)C6 s(3.60%)p15.10(54.40%)d11.65(41.99%) 0.000054899 - 2.254025584
180 RY*(12)C6 s(2.94%)p23.08(67.88%)d9.93(29.18%) 0.000011973 - 0.890496203
181 RY*(13)C6 s(99.22%)p0.00(0.27%)d0.01(0.51%) 0.000004443 - 19.931218018
182 RY*(14)C6 s(20.84%)p0.33(6.85%)d3.47(72.32%) 0.000006204 - 3.065932433
183 RY*(15)C6 s(1.06%)p26.18(27.69%)d67.37(71.26%) 0.000011877 - 2.696398372
184 RY*(16)C6 s(9.36%)p8.39(78.59%)d1.29(12.05%) 0.000006169 - 2.798148007
185 RY*(17)C6 s(0.04%)p99.99(11.11%)d99.99(88.85%) 0.000000782 - 1.887405297
186 RY*(18)C6 s(0.03%)p44.16(1.11%)d99.99(98.86%) 0.000000846 - 2.607674185
187 RY*(19)C6 s(4.79%)p13.13(62.87%)d6.76(32.34%) 0.000004962 - 2.298509241
188 RY*(20)C6 s(0.04%)p99.99(94.10%)d99.99(5.86%) 0.000000168 - 2.740653987
189 RY*(21)C6 s(0.01%)p1.00(88.92%)d0.12(11.08%) 0.000002144 - 0.446272614
190 RY*(22)C6 s(0.05%)p52.16(2.50%)d99.99(97.45%) 0.000002965 - 3.416326422
191 RY*(1)H7 s(97.28%)p0.03(2.72%) 0.000437200 - 1.156109466
192 RY*(2)H7 s(0.07%)p99.99(99.93%) 0.000205484 - 1.891711760
193 RY*(3)H7 s(92.95%)p0.08(7.05%) 0.000174125 - 2.136687957
194 RY*(4)H7 s(5.85%)p16.10(94.15%) 0.000041994 - 2.556521614
195 RY*(5)H7 s(3.89%)p24.68(96.11%) 0.000039986 - 2.566513798
196 RY*(1)H8 s(98.40%)p0.02(1.60%) 0.000492633 - 1.083213244
197 RY*(2)H8 s(0.03%)p99.99(99.97%) 0.000198673 - 1.885637926
198 RY*(3)H8 s(92.69%)p0.08(7.31%) 0.000171940 - 2.126808608
199 RY*(4)H8 s(0.75%)p99.99(99.25%) 0.000052273 - 2.523935589
200 RY*(5)H8 s(8.18%)p11.23(91.82%) 0.000038351 - 2.617981788
201 RY*(1)H9 s(98.78%)p0.01(1.22%) 0.000823994 - 1.126143110
202 RY*(2)H9 s(5.28%)p17.95(94.72%) 0.000224006 - 1.903127489
203 RY*(3)H9 s(87.76%)p0.14(12.24%) 0.000210231 - 2.073453926
204 RY*(4)H9 s(0.34%)p99.99(99.66%) 0.000059011 - 2.572966265
205 RY*(5)H9 s(7.88%)p11.68(92.12%) 0.000028459 - 2.614777018
206 RY*(1)Cl10 s(0.01%)p1.00(36.41%)d1.75(63.59%) 0.004281756 - 0.667738556
207 RY*(2)Cl10 s(0.15%)p99.99(68.98%)d99.99(30.86%) 0.002320735 - 0.684660102
208 RY*(3)Cl10 s(41.78%)p0.18(7.36%)d1.22(50.86%) 0.000892993 - 0.823112262
209 RY*(4)Cl10 s(7.46%)p8.83(65.86%)d3.58(26.68%) 0.000608194 - 0.697503248
210 RY*(5)Cl10 s(0.53%)p99.99(73.24%)d49.63(26.23%) 0.000254770 - 0.580907687
211 RY*(6)Cl10 s(1.01%)p54.48(54.93%)d43.70(44.06%) 0.000156248 - 0.669130548
212 RY*(7)Cl10 s(27.19%)p1.26(34.20%)d1.42(38.62%) 0.000102866 - 0.608661533
213 RY*(8)Cl10 s(2.80%)p23.17(64.80%)d11.59(32.41%) 0.000080438 - 0.581587367
214 RY*(9)Cl10 s(6.88%)p7.91(54.44%)d5.62(38.68%) 0.000024642 - 2.011331807
215 RY*(10)Cl10 s(11.30%)p3.16(35.68%)d4.69(53.02%) 0.000031161 - 1.391873790
216 RY*(11)Cl10 s(1.19%)p76.19(90.31%)d7.18(8.51%) 0.000005721 - 2.323799913
217 RY*(12)Cl10 s(34.64%)p0.74(25.53%)d1.15(39.82%) 0.000010671 - 2.101359357
218 RY*(13)Cl10 s(95.97%)p0.02(1.93%)d0.02(2.10%) 0.000000997 - 16.624237429
219 RY*(14)Cl10 s(2.95%)p31.36(92.62%)d1.50(4.43%) 0.000003138 - 2.672240895
220 RY*(15)Cl10 s(0.07%)p99.99(99.11%)d12.65(0.83%) 0.000000536 - 2.505398623
221 RY*(16)Cl10 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000022 - 25.455563837
222 RY*(17)Cl10 s(0.59%)p99.99(98.89%)d0.89(0.52%) 0.000000306 - 25.194828115
223 RY*(18)Cl10 s(1.05%)p1.54(1.62%)d92.64(97.33%) 0.000001417 - 2.564688315
224 RY*(19)Cl10 s(0.11%)p99.99(73.24%)d99.99(26.65%) 0.000004489 - 0.723123521
225 RY*(20)Cl10 s(0.14%)p5.33(0.75%)d99.99(99.11%) 0.000000701 - 2.366873484
226 RY*(21)Cl10 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 - 207.870863492
227 RY*(22)Cl10 s(0.03%)p59.76(1.64%)d99.99(98.33%) 0.000000302 - 2.418889516
228 RY*(23)Cl10 s(61.09%)p0.20(12.19%)d0.44(26.72%) 0.000002517 - 1.008023912
229 RY*(24)Cl10 s(1.13%)p4.04(4.55%)d83.67(94.32%) 0.000003515 - 2.540309195
230 RY*(25)Cl10 s(0.57%)p99.99(98.49%)d1.64(0.94%) 0.000000331 - 25.441558517
231 RY*(26)Cl10 s(1.26%)p2.97(3.76%)d75.10(94.97%) 0.000001990 - 2.380418625
232 RY*(1)N11 s(0.01%)p1.00(97.73%)d0.02(2.26%) 0.015687894 - 1.042056706
233 RY*(2)N11 s(8.32%)p7.37(61.27%)d3.66(30.41%) 0.009915627 - 1.222048678
234 RY*(3)N11 s(2.50%)p0.53(1.33%)d38.54(96.18%) 0.007211662 - 1.807911135
235 RY*(4)N11 s(13.67%)p2.59(35.45%)d3.72(50.88%) 0.003482225 - 1.788655798
236 RY*(5)N11 s(3.03%)p4.85(14.71%)d27.14(82.26%) 0.003296075 - 2.174774433
237 RY*(6)N11 s(0.21%)p99.99(77.77%)d99.99(22.03%) 0.002327606 - 0.935531549
238 RY*(7)N11 s(9.59%)p1.07(10.30%)d8.35(80.11%) 0.000579131 - 1.740891384
239 RY*(8)N11 s(6.93%)p2.40(16.66%)d11.03(76.42%) 0.000466104 - 1.817570428
240 RY*(9)N11 s(69.61%)p0.23(16.03%)d0.21(14.36%) 0.000207562 - 1.344480916
241 RY*(10)N11 s(0.30%)p99.99(77.47%)d74.62(22.23%) 0.000106980 - 1.305133894
242 RY*(11)N11 s(43.06%)p0.55(23.75%)d0.77(33.19%) 0.000056842 - 2.068205324
243 RY*(12)N11 s(0.92%)p96.59(89.20%)d10.70(9.88%) 0.000025507 - 4.148989499
244 RY*(13)N11 s(24.91%)p2.15(53.61%)d0.86(21.48%) 0.000033152 - 1.232131685
245 RY*(14)N11 s(12.59%)p0.94(11.83%)d6.00(75.58%) 0.000016047 - 4.065077356
246 RY*(15)N11 s(0.52%)p99.99(78.38%)d40.83(21.11%) 0.000022220 - 1.537199973
247 RY*(16)N11 s(1.29%)p2.96(3.82%)d73.57(94.89%) 0.000000501 - 4.478122068
248 RY*(17)N11 s(97.50%)p0.00(0.35%)d0.02(2.15%) 0.000000958 - 34.372507406
249 RY*(18)N11 s(1.42%)p3.13(4.44%)d66.42(94.14%) 0.000003694 - 4.673488793
250 RY*(19)N11 s(0.04%)p99.99(97.73%)d55.17(2.23%) 0.000001209 - 3.985579281
251 RY*(20)N11 s(1.45%)p10.01(14.49%)d58.05(84.06%) 0.000010442 - 4.484785038
252 RY*(21)N11 s(0.83%)p99.99(95.64%)d4.28(3.53%) 0.000001391 - 3.829950566
253 RY*(22)N11 s(1.52%)p12.00(18.30%)d52.58(80.17%) 0.000003933 - 3.929760388
254 RY*(1)O12 s(12.61%)p6.73(84.88%)d0.20(2.51%) 0.003188984 - 0.742607954
255 RY*(2)O12 s(0.10%)p99.99(94.77%)d51.25(5.13%) 0.001616656 - 0.901065123
256 RY*(3)O12 s(39.25%)p1.13(44.30%)d0.42(16.45%) 0.000661216 - 0.976577593
257 RY*(4)O12 s(55.57%)p0.63(34.78%)d0.17(9.65%) 0.000254421 - 1.633973094
258 RY*(5)O12 s(0.47%)p99.99(52.05%)d99.99(47.49%) 0.000156132 - 1.402706594
259 RY*(6)O12 s(12.66%)p2.19(27.67%)d4.71(59.67%) 0.000127490 - 1.537792254
260 RY*(7)O12 s(0.89%)p67.67(60.11%)d43.90(39.00%) 0.000071965 - 1.489619215
261 RY*(8)O12 s(11.40%)p1.41(16.10%)d6.36(72.50%) 0.000057231 - 2.568221799
262 RY*(9)O12 s(9.24%)p7.03(64.90%)d2.80(25.86%) 0.000019837 - 2.754874979
263 RY*(10)O12 s(4.35%)p17.29(75.23%)d4.69(20.42%) 0.000026420 - 1.668126413
264 RY*(11)O12 s(37.81%)p1.02(38.58%)d0.62(23.61%) 0.000005943 - 1.807467239
265 RY*(12)O12 s(1.38%)p64.49(89.26%)d6.76(9.36%) 0.000003425 - 4.088193789
266 RY*(13)O12 s(3.52%)p23.48(82.63%)d3.94(13.85%) 0.000006386 - 3.795384166
267 RY*(14)O12 s(0.96%)p4.16(4.01%)d98.66(95.03%) 0.000000788 - 6.571660818
268 RY*(15)O12 s(0.72%)p99.99(95.04%)d5.91(4.24%) 0.000000940 - 4.910056033
269 RY*(16)O12 s(0.73%)p3.55(2.60%)d99.99(96.67%) 0.000000423 - 6.602528482
270 RY*(17)O12 s(2.28%)p7.35(16.76%)d35.50(80.96%) 0.000005207 - 1.809889342
271 RY*(18)O12 s(0.18%)p10.78(1.93%)d99.99(97.90%) 0.000000138 - 6.712863365
272 RY*(19)O12 s(99.80%)p0.00(0.09%)d0.00(0.11%) 0.000000022 - 49.390943286
273 RY*(20)O12 s(1.29%)p2.15(2.77%)d74.44(95.95%) 0.000000334 - 6.556472201
274 RY*(21)O12 s(4.21%)p2.47(10.39%)d20.29(85.40%) 0.000000932 - 1.759147382
275 RY*(22)O12 s(0.57%)p3.65(2.08%)d99.99(97.34%) 0.000000283 - 6.661896255
276 RY*(1)O13 s(9.89%)p8.90(87.97%)d0.22(2.15%) 0.003225111 - 0.747406909
277 RY*(2)O13 s(0.11%)p99.99(95.22%)d42.24(4.67%) 0.001958829 - 0.915872800
278 RY*(3)O13 s(34.03%)p1.50(50.94%)d0.44(15.03%) 0.000672650 - 1.013686837
279 RY*(4)O13 s(42.70%)p0.60(25.50%)d0.74(31.80%) 0.000215770 - 1.763321377
280 RY*(5)O13 s(29.09%)p1.75(50.93%)d0.69(19.98%) 0.000157635 - 1.215322109
281 RY*(6)O13 s(13.98%)p0.72(10.12%)d5.43(75.90%) 0.000119557 - 1.812351620
282 RY*(7)O13 s(0.59%)p51.83(30.52%)d99.99(68.89%) 0.000058064 - 2.091338902
283 RY*(8)O13 s(24.16%)p2.20(53.19%)d0.94(22.65%) 0.000035644 - 3.120826338
284 RY*(9)O13 s(2.17%)p35.10(76.22%)d9.95(21.61%) 0.000032597 - 1.305775658
285 RY*(10)O13 s(7.95%)p4.43(35.20%)d7.16(56.86%) 0.000020488 - 1.805871735
286 RY*(11)O13 s(99.80%)p0.00(0.07%)d0.00(0.13%) 0.000000024 - 49.449857645
287 RY*(12)O13 s(5.04%)p16.95(85.42%)d1.89(9.53%) 0.000003832 - 4.493220342
288 RY*(13)O13 s(0.42%)p99.99(96.36%)d7.75(3.23%) 0.000006512 - 0.872936797
289 RY*(14)O13 s(0.10%)p19.14(1.97%)d99.99(97.93%) 0.000000541 - 6.714415042
290 RY*(15)O13 s(16.64%)p4.71(78.38%)d0.30(4.98%) 0.000003109 - 4.170708493
291 RY*(16)O13 s(0.27%)p17.84(4.88%)d99.99(94.85%) 0.000001137 - 6.404660803
292 RY*(17)O13 s(2.01%)p7.40(14.83%)d41.47(83.16%) 0.000009071 - 1.835949536
293 RY*(18)O13 s(0.61%)p1.48(0.91%)d99.99(98.48%) 0.000000476 - 6.738563329
294 RY*(19)O13 s(2.94%)p31.50(92.63%)d1.50(4.43%) 0.000001148 - 5.005563514
295 RY*(20)O13 s(3.01%)p0.79(2.39%)d31.41(94.60%) 0.000000841 - 6.468202896
296 RY*(21)O13 s(4.28%)p1.32(5.66%)d21.04(90.06%) 0.000004728 - 1.879586363
297 RY*(22)O13 s(0.19%)p8.76(1.68%)d99.99(98.12%) 0.000000685 - 6.599686268
298 RY*(1)H14 s(99.56%)p0.00(0.44%) 0.000859065 - 1.250318917
299 RY*(2)H14 s(92.59%)p0.08(7.41%) 0.000181532 - 1.902724069
300 RY*(3)H14 s(0.07%)p99.99(99.93%) 0.000184735 - 1.933616901
301 RY*(4)H14 s(7.59%)p12.17(92.41%) 0.000043809 - 2.634444961
302 RY*(5)H14 s(0.23%)p99.99(99.77%) 0.000042008 - 2.620988481

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 52, 53 1.965534698 - -0.749613859
2 BD(1)C1-C6 54, 55 1.975316021 - -0.740306856
3 BD(2)C1-C6 56, 57 1.651501457 - -0.288752288
4 BD(1)C1-H14 58, 59 1.974054367 - -0.552373345
5 BD(1)C2-C3 60, 61 1.974263084 - -0.773446353
6 BD(2)C2-C3 62, 63 1.676912559 - -0.314860113
7 BD(1)C2-N11 64, 65 1.987599163 - -0.827711079
8 BD(1)C3-C4 66, 67 1.975844924 - -0.757499908
9 BD(1)C3-Cl10 68, 69 1.986684706 - -0.746470426
10 BD(1)C4-C5 70, 71 1.972855530 - -0.739071238
11 BD(2)C4-C5 72, 73 1.651023057 - -0.289053053
12 BD(1)C4-H9 74, 75 1.976548938 - -0.551476843
13 BD(1)C5-C6 76, 77 1.979185122 - -0.735328799
14 BD(1)C5-H8 78, 79 1.978646645 - -0.551027014
15 BD(1)C6-H7 80, 81 1.978623379 - -0.549636617
16 BD(1)N11-O12 82, 83 1.994069973 - -1.100114994
17 BD(1)N11-O13 84, 85 1.995426793 - -1.105645642
18 BD(2)N11-O13 86, 87 1.986549216 - -0.486883081
19 CR(1)C1 88 1.999038165 - -10.071851259
20 CR(1)C2 89 1.998566673 - -10.124166806
21 CR(1)C3 90 1.998437663 - -10.145891929
22 CR(1)C4 91 1.998988898 - -10.066613631
23 CR(1)C5 92 1.999148707 - -10.070403681
24 CR(1)C6 93 1.999152121 - -10.066327734
25 CR(1)Cl10 94 1.999999906 - -100.277084956
26 CR(2)Cl10 95 1.999683404 - -10.469494555
27 CR(3)Cl10 96 1.999962299 - -7.242800599
28 CR(4)Cl10 97 1.999943152 - -7.245298942
29 CR(5)Cl10 98 1.999991328 - -7.240523866
30 CR(1)N11 99 1.999423209 - -14.422088228
31 CR(1)O12 100 1.999792940 - -18.960858248
32 CR(1)O13 101 1.999789370 - -18.960276927
33 LP(1)Cl10 102 1.992654324 - -0.947556121
34 LP(2)Cl10 103 1.965680803 - -0.341739647
35 LP(3)Cl10 104 1.911582992 - -0.338241938
36 LP(1)O12 105 1.981532114 - -0.824144788
37 LP(2)O12 106 1.897312182 - -0.313559280
38 LP(3)O12 107 1.438328945 - -0.300360593
39 LP(1)O13 108 1.981353937 - -0.822657407
40 LP(2)O13 109 1.894559433 - -0.313480214
41 RY*(1)C1 110 0.006333319 - 1.278520748
42 RY*(2)C1 111 0.002683067 - 1.027679932
43 RY*(3)C1 112 0.000974495 - 1.173968036
44 RY*(4)C1 113 0.000880408 - 1.097386841
45 RY*(5)C1 114 0.000554399 - 1.739365406
46 RY*(6)C1 115 0.000445886 - 2.555752398
47 RY*(7)C1 116 0.000376624 - 1.529634203
48 RY*(8)C1 117 0.000223278 - 1.681719603
49 RY*(9)C1 118 0.000198043 - 2.327562908
50 RY*(10)C1 119 0.000111627 - 2.193617450
51 RY*(11)C1 120 0.000078279 - 1.611185793
52 RY*(12)C1 121 0.000062298 - 1.434297988
53 RY*(13)C1 122 0.000037256 - 1.681197031
54 RY*(14)C1 123 0.000022014 - 1.505335708
55 RY*(15)C1 124 0.000015245 - 2.729311608
56 RY*(16)C1 125 0.000021277 - 3.176439573
57 RY*(17)C1 126 0.000003062 - 2.660843747
58 RY*(18)C1 127 0.000010367 - 2.916748590
59 RY*(19)C1 128 0.000001677 - 19.819367677
60 RY*(20)C1 129 0.000000299 - 3.175192371
61 RY*(21)C1 130 0.000001739 - 1.321551428
62 RY*(22)C1 131 0.000002058 - 3.390606445
63 RY*(1)C2 132 0.008153735 - 1.060052404
64 RY*(2)C2 133 0.007121895 - 0.980234991
65 RY*(3)C2 134 0.001924185 - 0.925415653
66 RY*(4)C2 135 0.001284577 - 0.892320737
67 RY*(5)C2 136 0.000959839 - 2.041427413
68 RY*(6)C2 137 0.000873610 - 1.288446731
69 RY*(7)C2 138 0.000680680 - 2.005314702
70 RY*(8)C2 139 0.000527962 - 2.280226506
71 RY*(9)C2 140 0.000466127 - 1.802584608
72 RY*(10)C2 141 0.000402443 - 2.358658989
73 RY*(11)C2 142 0.000188260 - 3.619170316
74 RY*(12)C2 143 0.000123410 - 1.700236997
75 RY*(13)C2 144 0.000088447 - 1.972725214
76 RY*(14)C2 145 0.000067594 - 2.286010621
77 RY*(15)C2 146 0.000061011 - 3.043484843
78 RY*(16)C2 147 0.000043504 - 3.086199690
79 RY*(17)C2 148 0.000022750 - 3.210587830
80 RY*(18)C2 149 0.000012240 - 2.185243726
81 RY*(19)C2 150 0.000017153 - 1.960639111
82 RY*(20)C2 151 0.000003164 - 17.916715546
83 RY*(21)C2 152 0.000000581 - 2.568755464
84 RY*(22)C2 153 0.000000984 - 3.111364195
85 RY*(1)C3 154 0.007665611 - 0.959652704
86 RY*(2)C3 155 0.006635922 - 0.803631616
87 RY*(3)C3 156 0.003761754 - 0.817316051
88 RY*(4)C3 157 0.001004601 - 1.781180164
89 RY*(5)C3 158 0.000814950 - 1.091193523
90 RY*(6)C3 159 0.000616311 - 2.197112963
91 RY*(7)C3 160 0.000578131 - 1.881095190
92 RY*(8)C3 161 0.000484880 - 2.066780752
93 RY*(9)C3 162 0.000257508 - 1.512611166
94 RY*(10)C3 163 0.000224346 - 1.626170546
95 RY*(11)C3 164 0.000116522 - 2.328390054
96 RY*(12)C3 165 0.000092266 - 1.610330196
97 RY*(13)C3 166 0.000069727 - 2.815637552
98 RY*(14)C3 167 0.000053034 - 3.776477168
99 RY*(15)C3 168 0.000024543 - 2.198427623
100 RY*(16)C3 169 0.000010678 - 2.162733592
101 RY*(17)C3 170 0.000017591 - 2.244745991
102 RY*(18)C3 171 0.000010138 - 2.984824812
103 RY*(19)C3 172 0.000007407 - 1.778684684
104 RY*(20)C3 173 0.000006117 - 2.760533989
105 RY*(21)C3 174 0.000002080 - 19.492633724
106 RY*(22)C3 175 0.000002986 - 3.367114623
107 RY*(1)C4 176 0.006382382 - 1.151443561
108 RY*(2)C4 177 0.002985153 - 0.959579037
109 RY*(3)C4 178 0.001061826 - 1.068806893
110 RY*(4)C4 179 0.000807940 - 0.660794685
111 RY*(5)C4 180 0.000702220 - 1.971378908
112 RY*(6)C4 181 0.000383237 - 2.234811865
113 RY*(7)C4 182 0.000317161 - 1.908141915
114 RY*(8)C4 183 0.000264564 - 1.260807714
115 RY*(9)C4 184 0.000169450 - 1.215060719
116 RY*(10)C4 185 0.000105057 - 1.576771682
117 RY*(11)C4 186 0.000070905 - 1.849269060
118 RY*(12)C4 187 0.000041242 - 2.590301431
119 RY*(13)C4 188 0.000016209 - 1.837296754
120 RY*(14)C4 189 0.000009513 - 3.601572152
121 RY*(15)C4 190 0.000000586 - 20.034905497
122 RY*(16)C4 191 0.000008252 - 1.566027153
123 RY*(17)C4 192 0.000003009 - 0.748095241
124 RY*(18)C4 193 0.000000491 - 2.988912820
125 RY*(19)C4 194 0.000000957 - 2.771803687
126 RY*(20)C4 195 0.000007066 - 2.836946115
127 RY*(21)C4 196 0.000004231 - 2.987034878
128 RY*(22)C4 197 0.000002161 - 3.552079752
129 RY*(1)C5 198 0.006123081 - 1.228714617
130 RY*(2)C5 199 0.002274871 - 1.326199850
131 RY*(3)C5 200 0.000885241 - 1.712657884
132 RY*(4)C5 201 0.000675928 - 1.463330157
133 RY*(5)C5 202 0.000574789 - 0.696224912
134 RY*(6)C5 203 0.000396596 - 2.512620305
135 RY*(7)C5 204 0.000217797 - 1.828717635
136 RY*(8)C5 205 0.000127438 - 1.358191863
137 RY*(9)C5 206 0.000064388 - 3.280888703
138 RY*(10)C5 207 0.000042884 - 3.306566714
139 RY*(11)C5 208 0.000045434 - 1.977748534
140 RY*(12)C5 209 0.000022236 - 1.168122508
141 RY*(13)C5 210 0.000007332 - 1.699500642
142 RY*(14)C5 211 0.000008841 - 2.445889665
143 RY*(15)C5 212 0.000001839 - 18.416556061
144 RY*(16)C5 213 0.000010201 - 2.725403760
145 RY*(17)C5 214 0.000002842 - 2.916529928
146 RY*(18)C5 215 0.000001108 - 1.392999193
147 RY*(19)C5 216 0.000000064 - 2.781849534
148 RY*(20)C5 217 0.000001136 - 0.467400382
149 RY*(21)C5 218 0.000000116 - 3.278105160
150 RY*(22)C5 219 0.000001138 - 3.419988506
151 RY*(1)C6 220 0.005838169 - 1.285570022
152 RY*(2)C6 221 0.002211212 - 1.334293846
153 RY*(3)C6 222 0.000806330 - 0.507821980
154 RY*(4)C6 223 0.000713084 - 1.461646459
155 RY*(5)C6 224 0.000581267 - 2.079781383
156 RY*(6)C6 225 0.000338606 - 2.813781464
157 RY*(7)C6 226 0.000219964 - 2.441155479
158 RY*(8)C6 227 0.000133675 - 1.843425481
159 RY*(9)C6 228 0.000101558 - 1.270340414
160 RY*(10)C6 229 0.000077442 - 1.422864254
161 RY*(11)C6 230 0.000054899 - 2.254025584
162 RY*(12)C6 231 0.000011973 - 0.890496203
163 RY*(13)C6 232 0.000004443 - 19.931218018
164 RY*(14)C6 233 0.000006204 - 3.065932433
165 RY*(15)C6 234 0.000011877 - 2.696398372
166 RY*(16)C6 235 0.000006169 - 2.798148007
167 RY*(17)C6 236 0.000000782 - 1.887405297
168 RY*(18)C6 237 0.000000846 - 2.607674185
169 RY*(19)C6 238 0.000004962 - 2.298509241
170 RY*(20)C6 239 0.000000168 - 2.740653987
171 RY*(21)C6 240 0.000002144 - 0.446272614
172 RY*(22)C6 241 0.000002965 - 3.416326422
173 RY*(1)H7 242 0.000437200 - 1.156109466
174 RY*(2)H7 243 0.000205484 - 1.891711760
175 RY*(3)H7 244 0.000174125 - 2.136687957
176 RY*(4)H7 245 0.000041994 - 2.556521614
177 RY*(5)H7 246 0.000039986 - 2.566513798
178 RY*(1)H8 247 0.000492633 - 1.083213244
179 RY*(2)H8 248 0.000198673 - 1.885637926
180 RY*(3)H8 249 0.000171940 - 2.126808608
181 RY*(4)H8 250 0.000052273 - 2.523935589
182 RY*(5)H8 251 0.000038351 - 2.617981788
183 RY*(1)H9 252 0.000823994 - 1.126143110
184 RY*(2)H9 253 0.000224006 - 1.903127489
185 RY*(3)H9 254 0.000210231 - 2.073453926
186 RY*(4)H9 255 0.000059011 - 2.572966265
187 RY*(5)H9 256 0.000028459 - 2.614777018
188 RY*(1)Cl10 257 0.004281756 - 0.667738556
189 RY*(2)Cl10 258 0.002320735 - 0.684660102
190 RY*(3)Cl10 259 0.000892993 - 0.823112262
191 RY*(4)Cl10 260 0.000608194 - 0.697503248
192 RY*(5)Cl10 261 0.000254770 - 0.580907687
193 RY*(6)Cl10 262 0.000156248 - 0.669130548
194 RY*(7)Cl10 263 0.000102866 - 0.608661533
195 RY*(8)Cl10 264 0.000080438 - 0.581587367
196 RY*(9)Cl10 265 0.000024642 - 2.011331807
197 RY*(10)Cl10 266 0.000031161 - 1.391873790
198 RY*(11)Cl10 267 0.000005721 - 2.323799913
199 RY*(12)Cl10 268 0.000010671 - 2.101359357
200 RY*(13)Cl10 269 0.000000997 - 16.624237429
201 RY*(14)Cl10 270 0.000003138 - 2.672240895
202 RY*(15)Cl10 271 0.000000536 - 2.505398623
203 RY*(16)Cl10 272 0.000000022 - 25.455563837
204 RY*(17)Cl10 273 0.000000306 - 25.194828115
205 RY*(18)Cl10 274 0.000001417 - 2.564688315
206 RY*(19)Cl10 275 0.000004489 - 0.723123521
207 RY*(20)Cl10 276 0.000000701 - 2.366873484
208 RY*(21)Cl10 277 0.000000001 - 207.870863492
209 RY*(22)Cl10 278 0.000000302 - 2.418889516
210 RY*(23)Cl10 279 0.000002517 - 1.008023912
211 RY*(24)Cl10 280 0.000003515 - 2.540309195
212 RY*(25)Cl10 281 0.000000331 - 25.441558517
213 RY*(26)Cl10 282 0.000001990 - 2.380418625
214 RY*(1)N11 283 0.015687894 - 1.042056706
215 RY*(2)N11 284 0.009915627 - 1.222048678
216 RY*(3)N11 285 0.007211662 - 1.807911135
217 RY*(4)N11 286 0.003482225 - 1.788655798
218 RY*(5)N11 287 0.003296075 - 2.174774433
219 RY*(6)N11 288 0.002327606 - 0.935531549
220 RY*(7)N11 289 0.000579131 - 1.740891384
221 RY*(8)N11 290 0.000466104 - 1.817570428
222 RY*(9)N11 291 0.000207562 - 1.344480916
223 RY*(10)N11 292 0.000106980 - 1.305133894
224 RY*(11)N11 293 0.000056842 - 2.068205324
225 RY*(12)N11 294 0.000025507 - 4.148989499
226 RY*(13)N11 295 0.000033152 - 1.232131685
227 RY*(14)N11 296 0.000016047 - 4.065077356
228 RY*(15)N11 297 0.000022220 - 1.537199973
229 RY*(16)N11 298 0.000000501 - 4.478122068
230 RY*(17)N11 299 0.000000958 - 34.372507406
231 RY*(18)N11 300 0.000003694 - 4.673488793
232 RY*(19)N11 301 0.000001209 - 3.985579281
233 RY*(20)N11 302 0.000010442 - 4.484785038
234 RY*(21)N11 303 0.000001391 - 3.829950566
235 RY*(22)N11 304 0.000003933 - 3.929760388
236 RY*(1)O12 305 0.003188984 - 0.742607954
237 RY*(2)O12 306 0.001616656 - 0.901065123
238 RY*(3)O12 307 0.000661216 - 0.976577593
239 RY*(4)O12 308 0.000254421 - 1.633973094
240 RY*(5)O12 309 0.000156132 - 1.402706594
241 RY*(6)O12 310 0.000127490 - 1.537792254
242 RY*(7)O12 311 0.000071965 - 1.489619215
243 RY*(8)O12 312 0.000057231 - 2.568221799
244 RY*(9)O12 313 0.000019837 - 2.754874979
245 RY*(10)O12 314 0.000026420 - 1.668126413
246 RY*(11)O12 315 0.000005943 - 1.807467239
247 RY*(12)O12 316 0.000003425 - 4.088193789
248 RY*(13)O12 317 0.000006386 - 3.795384166
249 RY*(14)O12 318 0.000000788 - 6.571660818
250 RY*(15)O12 319 0.000000940 - 4.910056033
251 RY*(16)O12 320 0.000000423 - 6.602528482
252 RY*(17)O12 321 0.000005207 - 1.809889342
253 RY*(18)O12 322 0.000000138 - 6.712863365
254 RY*(19)O12 323 0.000000022 - 49.390943286
255 RY*(20)O12 324 0.000000334 - 6.556472201
256 RY*(21)O12 325 0.000000932 - 1.759147382
257 RY*(22)O12 326 0.000000283 - 6.661896255
258 RY*(1)O13 327 0.003225111 - 0.747406909
259 RY*(2)O13 328 0.001958829 - 0.915872800
260 RY*(3)O13 329 0.000672650 - 1.013686837
261 RY*(4)O13 330 0.000215770 - 1.763321377
262 RY*(5)O13 331 0.000157635 - 1.215322109
263 RY*(6)O13 332 0.000119557 - 1.812351620
264 RY*(7)O13 333 0.000058064 - 2.091338902
265 RY*(8)O13 334 0.000035644 - 3.120826338
266 RY*(9)O13 335 0.000032597 - 1.305775658
267 RY*(10)O13 336 0.000020488 - 1.805871735
268 RY*(11)O13 337 0.000000024 - 49.449857645
269 RY*(12)O13 338 0.000003832 - 4.493220342
270 RY*(13)O13 339 0.000006512 - 0.872936797
271 RY*(14)O13 340 0.000000541 - 6.714415042
272 RY*(15)O13 341 0.000003109 - 4.170708493
273 RY*(16)O13 342 0.000001137 - 6.404660803
274 RY*(17)O13 343 0.000009071 - 1.835949536
275 RY*(18)O13 344 0.000000476 - 6.738563329
276 RY*(19)O13 345 0.000001148 - 5.005563514
277 RY*(20)O13 346 0.000000841 - 6.468202896
278 RY*(21)O13 347 0.000004728 - 1.879586363
279 RY*(22)O13 348 0.000000685 - 6.599686268
280 RY*(1)H14 349 0.000859065 - 1.250318917
281 RY*(2)H14 350 0.000181532 - 1.902724069
282 RY*(3)H14 351 0.000184735 - 1.933616901
283 RY*(4)H14 352 0.000043809 - 2.634444961
284 RY*(5)H14 353 0.000042008 - 2.620988481
285 BD*(1)C1-C2 0.021727487 - 0.515086267
286 BD*(1)C1-C6 0.014821047 - 0.542197056
287 BD*(2)C1-C6 0.303812481 - -0.003748076
288 BD*(1)C1-H14 0.012964925 - 0.402692341
289 BD*(1)C2-C3 0.038071654 - 0.505981739
290 BD*(2)C2-C3 0.443993340 - -0.030431466
291 BD*(1)C2-N11 0.102404440 - 0.242123037
292 BD*(1)C3-C4 0.025542552 - 0.516013123
293 BD*(1)C3-Cl10 0.028313101 - 0.124227840
294 BD*(1)C4-C5 0.016906280 - 0.537528631
295 BD*(2)C4-C5 0.307472201 - -0.005020557
296 BD*(1)C4-H9 0.013305520 - 0.398958003
297 BD*(1)C5-C6 0.015626905 - 0.535230453
298 BD*(1)C5-H8 0.013126818 - 0.403334047
299 BD*(1)C6-H7 0.013510617 - 0.404842373
300 BD*(1)N11-O12 0.068786772 - 0.389700311
301 BD*(1)N11-O13 0.065837673 - 0.394418925
302 BD*(2)N11-O13 0.594248002 - -0.144042386

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