WebMO Job Summary

146432: C7H8 chloromethylbenzene Cs, 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 C7H7Cl
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -731.269561679 Hartree
Dipole Moment 2.2950 Debye
Server class (147417)
CPU time 108.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.2034682 0.14021260668
b 0.9786419 0.03264397999
c 0.8783090 0.02929723469

Partial Charges

Atom Symbol Charge
1 C -0.408108  
2 C 1.501552  
3 C -0.555027  
4 C -0.191675  
5 C -0.073836  
6 C -0.191675  
7 C -0.555027  
8 H 0.086124  
9 H 0.087658  
10 H 0.087078  
11 H 0.087658  
12 H 0.086124  
13 Cl -0.237516  
14 H 0.138334  
15 H 0.138334  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -101.53665
2 - 2 - -10.23869
3 - 2 - -10.19715
4 - 2 - -10.18675
5 - 2 - -10.18672
6 - 2 - -10.18605
7 - 2 - -10.1854
8 - 2 - -10.18516
9 - 2 - -9.45064
10 - 2 - -7.21516
11 - 2 - -7.20546
12 - 2 - -7.20543
13 - 2 - -0.88188
14 - 2 - -0.84468
15 - 2 - -0.77166
16 - 2 - -0.76239
17 - 2 - -0.68319
18 - 2 - -0.62343
19 - 2 - -0.59954
20 - 2 - -0.53027
21 - 2 - -0.48936
22 - 2 - -0.47525
23 - 2 - -0.43965
24 - 2 - -0.43879
25 - 2 - -0.42726
26 - 2 - -0.42539
27 - 2 - -0.3747
28 - 2 - -0.36804
29 - 2 - -0.35888
30 - 2 - -0.30197
31 - 2 - -0.29942
32 - 2 - -0.26915
33 - 2 - -0.26409
34 - 0 - -0.04397
35 - 0 - -0.02648
36 - 0 - -0.00507
37 - 0 - 0.0073
38 - 0 - 0.01751
39 - 0 - 0.02172
40 - 0 - 0.03749
41 - 0 - 0.04148
42 - 0 - 0.05149
43 - 0 - 0.05438
44 - 0 - 0.06561
45 - 0 - 0.06898
46 - 0 - 0.07427
47 - 0 - 0.0809
48 - 0 - 0.09412
49 - 0 - 0.10167
50 - 0 - 0.10642
51 - 0 - 0.11159
52 - 0 - 0.12181
53 - 0 - 0.12923
54 - 0 - 0.13681
55 - 0 - 0.13913
56 - 0 - 0.14855
57 - 0 - 0.15167
58 - 0 - 0.15697
59 - 0 - 0.16319
60 - 0 - 0.16329
61 - 0 - 0.17236
62 - 0 - 0.17902
63 - 0 - 0.18853
64 - 0 - 0.19556
65 - 0 - 0.19954
66 - 0 - 0.20543
67 - 0 - 0.20978
68 - 0 - 0.21657
69 - 0 - 0.21729
70 - 0 - 0.22953
71 - 0 - 0.22958
72 - 0 - 0.2395
73 - 0 - 0.24209
74 - 0 - 0.26756
75 - 0 - 0.27095
76 - 0 - 0.2814
77 - 0 - 0.30664
78 - 0 - 0.31364
79 - 0 - 0.31953
80 - 0 - 0.32368
81 - 0 - 0.32486
82 - 0 - 0.39064
83 - 0 - 0.39594
84 - 0 - 0.41307
85 - 0 - 0.43379
86 - 0 - 0.4569
87 - 0 - 0.45856
88 - 0 - 0.465
89 - 0 - 0.47198
90 - 0 - 0.4884
91 - 0 - 0.50618
92 - 0 - 0.51122
93 - 0 - 0.51625
94 - 0 - 0.51832
95 - 0 - 0.5218
96 - 0 - 0.52599
97 - 0 - 0.54158
98 - 0 - 0.54723
99 - 0 - 0.55691
100 - 0 - 0.57012
101 - 0 - 0.58858
102 - 0 - 0.60457
103 - 0 - 0.61151
104 - 0 - 0.62561
105 - 0 - 0.63013
106 - 0 - 0.63576
107 - 0 - 0.64083
108 - 0 - 0.64333
109 - 0 - 0.64737
110 - 0 - 0.6767
111 - 0 - 0.69023
112 - 0 - 0.69714
113 - 0 - 0.7071
114 - 0 - 0.71807
115 - 0 - 0.74399
116 - 0 - 0.75093
117 - 0 - 0.7656
118 - 0 - 0.77105
119 - 0 - 0.77943
120 - 0 - 0.78803
121 - 0 - 0.8011
122 - 0 - 0.81127
123 - 0 - 0.81365
124 - 0 - 0.82601
125 - 0 - 0.82731
126 - 0 - 0.84171
127 - 0 - 0.87796
128 - 0 - 0.90233
129 - 0 - 0.90433
130 - 0 - 0.95438
131 - 0 - 0.98519
132 - 0 - 1.02142
133 - 0 - 1.02736
134 - 0 - 1.05772
135 - 0 - 1.09226
136 - 0 - 1.13662
137 - 0 - 1.14422
138 - 0 - 1.17704
139 - 0 - 1.20223
140 - 0 - 1.21321
141 - 0 - 1.22946
142 - 0 - 1.255
143 - 0 - 1.28546
144 - 0 - 1.28901
145 - 0 - 1.2921
146 - 0 - 1.30878
147 - 0 - 1.32232
148 - 0 - 1.33611
149 - 0 - 1.35603
150 - 0 - 1.35713
151 - 0 - 1.38377
152 - 0 - 1.43261
153 - 0 - 1.48543
154 - 0 - 1.49639
155 - 0 - 1.53807
156 - 0 - 1.55112
157 - 0 - 1.57599
158 - 0 - 1.58298
159 - 0 - 1.60234
160 - 0 - 1.65739
161 - 0 - 1.66961
162 - 0 - 1.70209
163 - 0 - 1.74116
164 - 0 - 1.77256
165 - 0 - 1.84059
166 - 0 - 1.90401
167 - 0 - 1.94484
168 - 0 - 1.9875
169 - 0 - 2.08761
170 - 0 - 2.09148
171 - 0 - 2.14565
172 - 0 - 2.20105
173 - 0 - 2.23278
174 - 0 - 2.24001
175 - 0 - 2.30224
176 - 0 - 2.32171
177 - 0 - 2.32494
178 - 0 - 2.35099
179 - 0 - 2.35956
180 - 0 - 2.40667
181 - 0 - 2.42792
182 - 0 - 2.43459
183 - 0 - 2.46838
184 - 0 - 2.52781
185 - 0 - 2.58553
186 - 0 - 2.59918
187 - 0 - 2.63546
188 - 0 - 2.6441
189 - 0 - 2.65396
190 - 0 - 2.66292
191 - 0 - 2.72378
192 - 0 - 2.735
193 - 0 - 2.74808
194 - 0 - 2.76209
195 - 0 - 2.81951
196 - 0 - 2.83175
197 - 0 - 2.8333
198 - 0 - 2.83362
199 - 0 - 2.86117
200 - 0 - 2.87403
201 - 0 - 2.92949
202 - 0 - 2.95449
203 - 0 - 3.01256
204 - 0 - 3.0612
205 - 0 - 3.08097
206 - 0 - 3.10295
207 - 0 - 3.13854
208 - 0 - 3.15914
209 - 0 - 3.16017
210 - 0 - 3.22991
211 - 0 - 3.24906
212 - 0 - 3.27887
213 - 0 - 3.28881
214 - 0 - 3.29043
215 - 0 - 3.29539
216 - 0 - 3.30627
217 - 0 - 3.34263
218 - 0 - 3.39265
219 - 0 - 3.41097
220 - 0 - 3.43463
221 - 0 - 3.46143
222 - 0 - 3.46841
223 - 0 - 3.4939
224 - 0 - 3.50466
225 - 0 - 3.51716
226 - 0 - 3.54098
227 - 0 - 3.57896
228 - 0 - 3.58804
229 - 0 - 3.59331
230 - 0 - 3.6186
231 - 0 - 3.64154
232 - 0 - 3.6457
233 - 0 - 3.69711
234 - 0 - 3.74071
235 - 0 - 3.74104
236 - 0 - 3.76487
237 - 0 - 3.80905
238 - 0 - 3.83306
239 - 0 - 3.86401
240 - 0 - 3.86718
241 - 0 - 3.91718
242 - 0 - 3.92411
243 - 0 - 3.93785
244 - 0 - 3.96253
245 - 0 - 4.07377
246 - 0 - 4.07588
247 - 0 - 4.19677
248 - 0 - 4.26857
249 - 0 - 4.52768
250 - 0 - 4.56785
251 - 0 - 4.65178
252 - 0 - 4.81683
253 - 0 - 4.87225
254 - 0 - 5.28951
255 - 0 - 9.80981
256 - 0 - 23.62798
257 - 0 - 23.88188
258 - 0 - 23.99393
259 - 0 - 24.03445
260 - 0 - 24.07924
261 - 0 - 24.08499
262 - 0 - 24.13976
263 - 0 - 25.97647
264 - 0 - 26.00721
265 - 0 - 26.93699
266 - 0 - 215.8096
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.33474  
2 C -0.08088  
3 C -0.18212  
4 C -0.19727  
5 C -0.19442  
6 C -0.19727  
7 C -0.18212  
8 H 0.20734  
9 H 0.20756  
10 H 0.20706  
11 H 0.20756  
12 H 0.20734  
13 Cl -0.09286  
14 H 0.21241  
15 H 0.21241  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998984301 - -10.109630026
2 C1 Val(2S) 1.085023604 - -0.311197354
3 C1 Ryd(3S) 0.001311888 - 0.581119431
4 C1 Ryd(4S) 0.000445301 - 0.895505671
5 C1 Ryd(5S) 0.000005386 - 23.389415904
6 C1 Val(2p) 0.927080148 - -0.165694366
7 C1 Ryd(3p) 0.001065183 - 0.508701847
8 C1 Ryd(4p) 0.001075943 - 0.547554105
9 C1 Ryd(5p) 0.000107554 - 2.705220304
10 C1 Val(2p) 1.069014032 - -0.128391697
11 C1 Ryd(3p) 0.003506383 - 0.458159094
12 C1 Ryd(4p) 0.000498615 - 0.647152502
13 C1 Ryd(5p) 0.000222288 - 3.192896301
14 C1 Val(2p) 1.229230327 - -0.129899140
15 C1 Ryd(4p) 0.005357784 - 0.595187724
16 C1 Ryd(3p) 0.000295770 - 0.545641211
17 C1 Ryd(5p) 0.000142957 - 3.181202301
18 C1 Ryd(3d) 0.002164084 - 1.115618619
19 C1 Ryd(4d) 0.000114623 - 3.244352654
20 C1 Ryd(3d) 0.002455557 - 1.196895358
21 C1 Ryd(4d) 0.000142636 - 3.347599301
22 C1 Ryd(3d) 0.000975297 - 1.240114147
23 C1 Ryd(4d) 0.000183355 - 3.433917728
24 C1 Ryd(3d) 0.002804479 - 1.409496298
25 C1 Ryd(4d) 0.000078186 - 3.529637695
26 C1 Ryd(3d) 0.002357846 - 1.287645818
27 C1 Ryd(4d) 0.000093839 - 3.418000126
28 C2 Cor(1S) 1.998985030 - -10.048173374
29 C2 Val(2S) 0.884894442 - -0.153546088
30 C2 Ryd(3S) 0.000679407 - 1.065207768
31 C2 Ryd(4S) 0.000286358 - 1.547393577
32 C2 Ryd(5S) 0.000010512 - 21.173493158
33 C2 Val(2p) 1.017884362 - -0.116819921
34 C2 Ryd(4p) 0.002650878 - 0.548192045
35 C2 Ryd(3p) 0.000368041 - 0.494116936
36 C2 Ryd(5p) 0.000052497 - 2.707558742
37 C2 Val(2p) 1.061777709 - -0.083411531
38 C2 Ryd(4p) 0.006073631 - 1.142323068
39 C2 Ryd(3p) 0.000608141 - 0.668810719
40 C2 Ryd(5p) 0.000157229 - 3.497151764
41 C2 Val(2p) 1.096618824 - -0.074361458
42 C2 Ryd(4p) 0.003342290 - 0.911351971
43 C2 Ryd(3p) 0.000549199 - 0.621872479
44 C2 Ryd(5p) 0.000203683 - 3.593728445
45 C2 Ryd(3d) 0.000361156 - 1.096002965
46 C2 Ryd(4d) 0.000174046 - 3.498123003
47 C2 Ryd(3d) 0.000071964 - 1.144365894
48 C2 Ryd(4d) 0.000315568 - 3.456358557
49 C2 Ryd(3d) 0.000757836 - 1.870646141
50 C2 Ryd(4d) 0.000910853 - 3.749409882
51 C2 Ryd(3d) 0.001012648 - 1.542087250
52 C2 Ryd(4d) 0.000236769 - 3.625948915
53 C2 Ryd(3d) 0.001232757 - 2.153020382
54 C2 Ryd(4d) 0.000668212 - 3.586425055
55 C3 Cor(1S) 1.999034726 - -10.036390375
56 C3 Val(2S) 0.939543822 - -0.166092833
57 C3 Ryd(4S) 0.001447505 - 0.935461706
58 C3 Ryd(3S) 0.000154240 - 0.767840708
59 C3 Ryd(5S) 0.000015575 - 21.859919175
60 C3 Val(2p) 0.985540772 - -0.118114927
61 C3 Ryd(4p) 0.001162676 - 0.519342430
62 C3 Ryd(3p) 0.000472989 - 0.335723694
63 C3 Ryd(5p) 0.000026950 - 2.790403327
64 C3 Val(2p) 1.095814732 - -0.063433507
65 C3 Ryd(4p) 0.004983406 - 0.983696256
66 C3 Ryd(3p) 0.000461323 - 0.468447977
67 C3 Ryd(5p) 0.000169229 - 3.467021737
68 C3 Val(2p) 1.142244239 - -0.063422958
69 C3 Ryd(4p) 0.005539882 - 0.998197304
70 C3 Ryd(3p) 0.000334289 - 0.430122800
71 C3 Ryd(5p) 0.000112578 - 3.433205828
72 C3 Ryd(3d) 0.000236990 - 1.367680453
73 C3 Ryd(4d) 0.000134828 - 3.056225641
74 C3 Ryd(3d) 0.000299326 - 1.332138295
75 C3 Ryd(4d) 0.000057407 - 3.027660650
76 C3 Ryd(3d) 0.000839462 - 2.084883651
77 C3 Ryd(4d) 0.000845353 - 3.608894505
78 C3 Ryd(3d) 0.001248077 - 2.025132151
79 C3 Ryd(4d) 0.000087753 - 3.419212523
80 C3 Ryd(3d) 0.000946863 - 1.861891895
81 C3 Ryd(4d) 0.000362460 - 3.510952281
82 C4 Cor(1S) 1.999151450 - -10.038411763
83 C4 Val(2S) 0.949750917 - -0.174373368
84 C4 Ryd(4S) 0.001270305 - 1.262523853
85 C4 Ryd(3S) 0.000128405 - 1.132879825
86 C4 Ryd(5S) 0.000003770 - 21.002520299
87 C4 Val(2p) 0.993066228 - -0.117670476
88 C4 Ryd(4p) 0.001079702 - 0.508223368
89 C4 Ryd(3p) 0.000319994 - 0.313569580
90 C4 Ryd(5p) 0.000019665 - 2.745340361
91 C4 Val(2p) 1.088348944 - -0.058670807
92 C4 Ryd(4p) 0.004998849 - 0.886579263
93 C4 Ryd(3p) 0.000354597 - 0.469133295
94 C4 Ryd(5p) 0.000176516 - 3.389769623
95 C4 Val(2p) 1.146710987 - -0.063814167
96 C4 Ryd(4p) 0.006592074 - 1.033650026
97 C4 Ryd(3p) 0.000253755 - 0.368761990
98 C4 Ryd(5p) 0.000100418 - 3.426171309
99 C4 Ryd(3d) 0.000219997 - 1.428322449
100 C4 Ryd(4d) 0.000123682 - 3.006931214
101 C4 Ryd(3d) 0.000285780 - 1.369118375
102 C4 Ryd(4d) 0.000066169 - 2.948204403
103 C4 Ryd(3d) 0.000753931 - 2.192716851
104 C4 Ryd(4d) 0.000735297 - 3.558367307
105 C4 Ryd(3d) 0.001284686 - 2.064117706
106 C4 Ryd(4d) 0.000151632 - 3.344640705
107 C4 Ryd(3d) 0.000861624 - 1.898147958
108 C4 Ryd(4d) 0.000462567 - 3.444029415
109 C5 Cor(1S) 1.999148673 - -10.038960591
110 C5 Val(2S) 0.951813657 - -0.175344852
111 C5 Ryd(4S) 0.001198938 - 1.033422329
112 C5 Ryd(3S) 0.000111241 - 0.997971595
113 C5 Ryd(5S) 0.000010775 - 21.508030633
114 C5 Val(2p) 0.988895856 - -0.117769939
115 C5 Ryd(4p) 0.001163576 - 0.506005732
116 C5 Ryd(3p) 0.000315253 - 0.309187422
117 C5 Ryd(5p) 0.000017877 - 2.743250527
118 C5 Val(2p) 1.171845884 - -0.063727819
119 C5 Ryd(4p) 0.006815961 - 1.079892111
120 C5 Ryd(3p) 0.000253690 - 0.390085754
121 C5 Ryd(5p) 0.000054851 - 3.441007042
122 C5 Val(2p) 1.062673030 - -0.058511977
123 C5 Ryd(4p) 0.004488488 - 0.783739831
124 C5 Ryd(3p) 0.000504579 - 0.489475204
125 C5 Ryd(5p) 0.000204236 - 3.392471081
126 C5 Ryd(3d) 0.000333654 - 1.405814441
127 C5 Ryd(4d) 0.000042616 - 2.856828760
128 C5 Ryd(3d) 0.000182474 - 1.510232659
129 C5 Ryd(4d) 0.000129259 - 2.963162070
130 C5 Ryd(3d) 0.000783292 - 2.082866992
131 C5 Ryd(4d) 0.000393251 - 3.446504467
132 C5 Ryd(3d) 0.001034745 - 1.704704503
133 C5 Ryd(4d) 0.000354341 - 3.243340098
134 C5 Ryd(3d) 0.001070059 - 2.465668007
135 C5 Ryd(4d) 0.000578390 - 3.481371178
136 C6 Cor(1S) 1.999151450 - -10.038411763
137 C6 Val(2S) 0.949750917 - -0.174373368
138 C6 Ryd(4S) 0.001270305 - 1.262523852
139 C6 Ryd(3S) 0.000128405 - 1.132879869
140 C6 Ryd(5S) 0.000003770 - 21.002520256
141 C6 Val(2p) 0.993066228 - -0.117670476
142 C6 Ryd(4p) 0.001079702 - 0.508223368
143 C6 Ryd(3p) 0.000319994 - 0.313569580
144 C6 Ryd(5p) 0.000019665 - 2.745340361
145 C6 Val(2p) 1.088348944 - -0.058670807
146 C6 Ryd(4p) 0.004998849 - 0.886579263
147 C6 Ryd(3p) 0.000354597 - 0.469133294
148 C6 Ryd(5p) 0.000176516 - 3.389769624
149 C6 Val(2p) 1.146710987 - -0.063814167
150 C6 Ryd(4p) 0.006592074 - 1.033650026
151 C6 Ryd(3p) 0.000253755 - 0.368761990
152 C6 Ryd(5p) 0.000100418 - 3.426171309
153 C6 Ryd(3d) 0.000219997 - 1.428322449
154 C6 Ryd(4d) 0.000123682 - 3.006931214
155 C6 Ryd(3d) 0.000285780 - 1.369118375
156 C6 Ryd(4d) 0.000066169 - 2.948204403
157 C6 Ryd(3d) 0.000753931 - 2.192716851
158 C6 Ryd(4d) 0.000735297 - 3.558367307
159 C6 Ryd(3d) 0.001284686 - 2.064117706
160 C6 Ryd(4d) 0.000151632 - 3.344640705
161 C6 Ryd(3d) 0.000861624 - 1.898147958
162 C6 Ryd(4d) 0.000462567 - 3.444029415
163 C7 Cor(1S) 1.999034726 - -10.036390375
164 C7 Val(2S) 0.939543822 - -0.166092833
165 C7 Ryd(4S) 0.001447505 - 0.935461762
166 C7 Ryd(3S) 0.000154240 - 0.767840599
167 C7 Ryd(5S) 0.000015575 - 21.859919227
168 C7 Val(2p) 0.985540772 - -0.118114927
169 C7 Ryd(4p) 0.001162676 - 0.519342430
170 C7 Ryd(3p) 0.000472989 - 0.335723694
171 C7 Ryd(5p) 0.000026950 - 2.790403328
172 C7 Val(2p) 1.095814732 - -0.063433507
173 C7 Ryd(4p) 0.004983406 - 0.983696256
174 C7 Ryd(3p) 0.000461323 - 0.468447978
175 C7 Ryd(5p) 0.000169229 - 3.467021736
176 C7 Val(2p) 1.142244239 - -0.063422958
177 C7 Ryd(4p) 0.005539882 - 0.998197304
178 C7 Ryd(3p) 0.000334289 - 0.430122802
179 C7 Ryd(5p) 0.000112578 - 3.433205826
180 C7 Ryd(3d) 0.000236990 - 1.367680453
181 C7 Ryd(4d) 0.000134828 - 3.056225640
182 C7 Ryd(3d) 0.000299326 - 1.332138295
183 C7 Ryd(4d) 0.000057407 - 3.027660650
184 C7 Ryd(3d) 0.000839462 - 2.084883651
185 C7 Ryd(4d) 0.000845353 - 3.608894505
186 C7 Ryd(3d) 0.001248077 - 2.025132151
187 C7 Ryd(4d) 0.000087753 - 3.419212523
188 C7 Ryd(3d) 0.000946863 - 1.861891895
189 C7 Ryd(4d) 0.000362460 - 3.510952281
190 H8 Val(1S) 0.791027274 - 0.038076435
191 H8 Ryd(2S) 0.000824456 - 1.261828684
192 H8 Ryd(3S) 0.000133016 - 1.790563376
193 H8 Ryd(2p) 0.000185087 - 1.933297639
194 H8 Ryd(2p) 0.000143503 - 2.652281347
195 H8 Ryd(2p) 0.000347986 - 2.824203690
196 H9 Val(1S) 0.791029949 - 0.040237175
197 H9 Ryd(2S) 0.000585055 - 1.044497887
198 H9 Ryd(3S) 0.000154239 - 1.996359081
199 H9 Ryd(2p) 0.000202106 - 1.912045261
200 H9 Ryd(2p) 0.000138435 - 2.637817183
201 H9 Ryd(2p) 0.000330733 - 2.794901106
202 H10 Val(1S) 0.791698430 - 0.041017713
203 H10 Ryd(2S) 0.000431319 - 1.021103412
204 H10 Ryd(3S) 0.000151134 - 2.022775245
205 H10 Ryd(2p) 0.000201973 - 1.910092818
206 H10 Ryd(2p) 0.000410394 - 2.882306674
207 H10 Ryd(2p) 0.000049811 - 2.541607266
208 H11 Val(1S) 0.791029949 - 0.040237175
209 H11 Ryd(2S) 0.000585055 - 1.044497887
210 H11 Ryd(3S) 0.000154239 - 1.996359082
211 H11 Ryd(2p) 0.000202106 - 1.912045261
212 H11 Ryd(2p) 0.000138435 - 2.637817183
213 H11 Ryd(2p) 0.000330733 - 2.794901106
214 H12 Val(1S) 0.791027274 - 0.038076435
215 H12 Ryd(2S) 0.000824456 - 1.261828683
216 H12 Ryd(3S) 0.000133016 - 1.790563377
217 H12 Ryd(2p) 0.000185087 - 1.933297639
218 H12 Ryd(2p) 0.000143503 - 2.652281347
219 H12 Ryd(2p) 0.000347986 - 2.824203690
220 Cl13 Cor(1S) 1.999999939 - -100.343477979
221 Cl13 Cor(2S) 1.999820512 - -10.376926498
222 Cl13 Val(3S) 1.877373151 - -0.967247068
223 Cl13 Ryd(5S) 0.001634099 - 1.156621325
224 Cl13 Ryd(4S) 0.000380858 - 1.155609674
225 Cl13 Ryd(6S) 0.000001606 - 16.531409415
226 Cl13 Ryd(7S) 0.000000001 - 208.406704571
227 Cl13 Cor(2p) 1.999955238 - -7.208516358
228 Cl13 Val(3p) 1.351668106 - -0.269424553
229 Cl13 Ryd(4p) 0.002295147 - 0.419751929
230 Cl13 Ryd(5p) 0.000309254 - 0.516147510
231 Cl13 Ryd(6p) 0.000004911 - 6.052938589
232 Cl13 Ryd(7p) 0.000000660 - 22.460760078
233 Cl13 Cor(2p) 1.999988202 - -7.202759531
234 Cl13 Val(3p) 1.869641449 - -0.302596476
235 Cl13 Ryd(4p) 0.001296404 - 0.444149755
236 Cl13 Ryd(5p) 0.000091630 - 0.542653087
237 Cl13 Ryd(6p) 0.000004864 - 5.393051551
238 Cl13 Ryd(7p) 0.000000473 - 22.695331899
239 Cl13 Cor(2p) 1.999992271 - -7.201516256
240 Cl13 Val(3p) 1.978267827 - -0.309262195
241 Cl13 Ryd(4p) 0.001111015 - 0.405735918
242 Cl13 Ryd(5p) 0.000156797 - 0.561816554
243 Cl13 Ryd(6p) 0.000003301 - 5.066291148
244 Cl13 Ryd(7p) 0.000000297 - 22.776876388
245 Cl13 Ryd(3d) 0.002920167 - 0.927953562
246 Cl13 Ryd(4d) 0.000009727 - 2.557264006
247 Cl13 Ryd(3d) 0.001499271 - 0.818022217
248 Cl13 Ryd(4d) 0.000003460 - 2.554102986
249 Cl13 Ryd(3d) 0.000149524 - 0.667694367
250 Cl13 Ryd(4d) 0.000010104 - 2.373234045
251 Cl13 Ryd(3d) 0.002776329 - 0.997313954
252 Cl13 Ryd(4d) 0.000014757 - 2.600611160
253 Cl13 Ryd(3d) 0.001471395 - 0.765290958
254 Cl13 Ryd(4d) 0.000009478 - 2.427116101
255 H14 Val(1S) 0.785747767 - 0.015443725
256 H14 Ryd(2S) 0.001151282 - 0.636103922
257 H14 Ryd(3S) 0.000135600 - 2.221337160
258 H14 Ryd(2p) 0.000175977 - 2.151313373
259 H14 Ryd(2p) 0.000142264 - 2.230929483
260 H14 Ryd(2p) 0.000233211 - 2.522671586
261 H15 Val(1S) 0.785747767 - 0.015443725
262 H15 Ryd(2S) 0.001151282 - 0.636103921
263 H15 Ryd(3S) 0.000135600 - 2.221337160
264 H15 Ryd(2p) 0.000175977 - 2.151313373
265 H15 Ryd(2p) 0.000142264 - 2.230929483
266 H15 Ryd(2p) 0.000233211 - 2.522671586

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(33.26%)p2.00(66.60%)d0.00(0.14%) 0.998935259 - -0.131117994
2 BD(1)C2(C1) 2s(30.77%)p2.25(69.18%)d0.00(0.05%) 1.011053204 - -0.132709292
3 BD(1)C1(Cl13) 1s(17.17%)p4.81(82.51%)d0.02(0.32%) 0.888998704 - -0.233028849
4 BD(1)Cl13(C1) 13s(13.99%)p6.11(85.52%)d0.03(0.49%) 1.136341889 - -0.307547722
5 BD(1)C1(H14) 1s(24.80%)p3.03(75.09%)d0.00(0.10%) 1.216170208 - -0.176757145
6 BD(1)H14(C1) 14s(99.97%)p0.00(0.03%) 0.785964656 - 0.017955828
7 BD(1)C1(H15) 1s(24.80%)p3.03(75.09%)d0.00(0.10%) 1.216170208 - -0.176757145
8 BD(1)H15(C1) 15s(99.97%)p0.00(0.03%) 0.785964656 - 0.017955828
9 BD(1)C2(C3) 2s(34.55%)p1.89(65.38%)d0.00(0.07%) 1.017295727 - -0.083799852
10 BD(1)C3(C2) 3s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.980614641 - -0.061993310
11 BD(2)C2(C3) 2s(0.01%)p99.99(99.96%)d2.41(0.03%) 1.018446368 - -0.117010559
12 BD(2)C3(C2) 3s(0.01%)p1.00(99.96%)d0.00(0.03%) 0.986215346 - -0.118155750
13 BD(1)C2(C7) 2s(34.56%)p1.89(65.37%)d0.00(0.07%) 1.017286626 - -0.083798125
14 BD(1)C7(C2) 7s(35.77%)p1.79(64.12%)d0.00(0.11%) 0.980599282 - -0.061993271
15 BD(1)C3(C4) 3s(35.86%)p1.79(64.03%)d0.00(0.11%) 1.001706018 - -0.073364626
16 BD(1)C4(C3) 4s(35.75%)p1.79(64.13%)d0.00(0.12%) 0.991436226 - -0.067679894
17 BD(1)C3(H12) 3s(28.22%)p2.54(71.73%)d0.00(0.04%) 1.201480578 - -0.140760123
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.791403568 - 0.040550231
19 BD(1)C4(C5) 4s(35.75%)p1.79(64.14%)d0.00(0.11%) 0.998956333 - -0.071905367
20 BD(1)C5(C4) 5s(35.69%)p1.80(64.20%)d0.00(0.11%) 0.996167164 - -0.070252689
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993877290 - -0.118313024
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.989771153 - -0.118611962
23 BD(1)C4(H11) 4s(28.37%)p2.52(71.58%)d0.00(0.04%) 1.201845781 - -0.139159207
24 BD(1)H11(C4) 11s(99.96%)p0.00(0.04%) 0.791389441 - 0.042315142
25 BD(1)C5(C6) 5s(35.69%)p1.80(64.20%)d0.00(0.11%) 0.996166511 - -0.070252724
26 BD(1)C6(C5) 6s(35.75%)p1.79(64.14%)d0.00(0.11%) 0.998956377 - -0.071905455
27 BD(1)C5(H10) 5s(28.49%)p2.51(71.46%)d0.00(0.04%) 1.201329905 - -0.138552165
28 BD(1)H10(C5) 10s(99.96%)p0.00(0.04%) 0.792059607 - 0.043009919
29 BD(1)C6(C7) 6s(35.75%)p1.79(64.13%)d0.00(0.12%) 0.991436558 - -0.067679874
30 BD(1)C7(C6) 7s(35.86%)p1.79(64.03%)d0.00(0.11%) 1.001706956 - -0.073365736
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.993880806 - -0.118283359
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.986259852 - -0.118427457
33 BD(1)C6(H9) 6s(28.37%)p2.52(71.58%)d0.00(0.04%) 1.201846692 - -0.139159501
34 BD(1)H9(C6) 9s(99.96%)p0.00(0.04%) 0.791389441 - 0.042315142
35 BD(1)C7(H8) 7s(28.23%)p2.54(71.73%)d0.00(0.04%) 1.201484676 - -0.140764187
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.791403568 - 0.040550231
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998982608 - -10.109508671
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998984756 - -10.048214936
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999037747 - -10.036685077
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999154126 - -10.038653661
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999151357 - -10.039222105
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999154124 - -10.038653634
43 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999037742 - -10.036685454
44 CR(1)Cl13 s(100.00%) 1.999999939 - -100.343480122
45 CR(2)Cl13 s(100.00%)p0.00(0.00%) 1.999820098 - -10.377118938
46 CR(3)Cl13 s(0.00%)p1.00(100.00%) 1.999955096 - -7.208490381
47 CR(4)Cl13 s(0.00%)p1.00(100.00%) 1.999988186 - -7.202746045
48 CR(5)Cl13 s(0.00%)p1.00(100.00%) 1.999992253 - -7.201531367
49 LP(1)Cl13 s(84.28%)p0.19(15.71%)d0.00(0.01%) 1.997126844 - -0.896714316
50 LP(2)Cl13 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.978807025 - -0.309298665
51 LP(3)Cl13 s(1.82%)p54.05(98.17%)d0.01(0.01%) 1.974631730 - -0.320898130
52 RY*(1)C1 s(0.00%)p1.00(85.20%)d0.17(14.80%) 0.005466757 - 0.605010649
53 RY*(2)C1 s(3.15%)p21.04(66.21%)d9.74(30.64%) 0.004193866 - 0.614332313
54 RY*(3)C1 s(11.64%)p2.12(24.73%)d5.47(63.63%) 0.001896193 - 0.913218941
55 RY*(4)C1 s(0.00%)p1.00(16.71%)d4.98(83.29%) 0.001753347 - 1.108512501
56 RY*(5)C1 s(15.83%)p4.71(74.63%)d0.60(9.54%) 0.001206963 - 1.051683146
57 RY*(6)C1 s(0.00%)p1.00(44.63%)d1.24(55.37%) 0.000290523 - 0.864234083
58 RY*(7)C1 s(28.96%)p1.26(36.58%)d1.19(34.46%) 0.000269499 - 2.331091455
59 RY*(8)C1 s(13.36%)p5.68(75.89%)d0.80(10.75%) 0.000151312 - 0.664464761
60 RY*(9)C1 s(13.72%)p2.57(35.24%)d3.72(51.04%) 0.000127198 - 1.108105603
61 RY*(10)C1 s(22.33%)p1.74(38.93%)d1.74(38.74%) 0.000040925 - 1.028826063
62 RY*(11)C1 s(0.00%)p1.00(44.39%)d1.25(55.61%) 0.000026135 - 1.857911929
63 RY*(12)C1 s(12.35%)p3.67(45.29%)d3.43(42.36%) 0.000022544 - 3.047354640
64 RY*(13)C1 s(2.62%)p19.50(51.06%)d17.70(46.32%) 0.000006534 - 1.162608545
65 RY*(14)C1 s(1.21%)p2.98(3.61%)d78.42(95.17%) 0.000001046 - 3.132168130
66 RY*(15)C1 s(26.19%)p1.93(50.60%)d0.89(23.21%) 0.000008874 - 2.208399200
67 RY*(16)C1 s(0.00%)p1.00(10.43%)d8.59(89.57%) 0.000001506 - 3.214506097
68 RY*(17)C1 s(11.76%)p6.53(76.84%)d0.97(11.40%) 0.000002945 - 2.195276962
69 RY*(18)C1 s(0.00%)p1.00(3.48%)d27.73(96.52%) 0.000003525 - 3.485086475
70 RY*(19)C1 s(95.08%)p0.02(1.47%)d0.04(3.46%) 0.000001425 - 21.780799351
71 RY*(20)C1 s(15.83%)p0.82(13.05%)d4.49(71.12%) 0.000005990 - 2.927847172
72 RY*(21)C1 s(0.00%)p1.00(95.26%)d0.05(4.74%) 0.000001339 - 2.402307638
73 RY*(22)C1 s(25.93%)p0.25(6.47%)d2.61(67.60%) 0.000001933 - 2.749645706
74 RY*(1)C2 s(2.83%)p32.02(90.71%)d2.28(6.46%) 0.006714432 - 1.229303902
75 RY*(2)C2 s(0.00%)p1.00(90.48%)d0.11(9.52%) 0.003520002 - 1.129197579
76 RY*(3)C2 s(6.43%)p11.40(73.28%)d3.16(20.29%) 0.003461043 - 0.826550466
77 RY*(4)C2 s(0.00%)p1.00(47.71%)d1.10(52.29%) 0.001180484 - 2.425052121
78 RY*(5)C2 s(24.59%)p0.65(15.95%)d2.42(59.47%) 0.000980777 - 1.766004087
79 RY*(6)C2 s(17.59%)p1.23(21.56%)d3.46(60.85%) 0.000502534 - 1.475773351
80 RY*(7)C2 s(1.05%)p4.23(4.42%)d90.45(94.53%) 0.000431036 - 2.864966635
81 RY*(8)C2 s(14.84%)p2.55(37.84%)d3.19(47.31%) 0.000371308 - 1.311042092
82 RY*(9)C2 s(30.33%)p1.10(33.38%)d1.20(36.29%) 0.000203049 - 1.755134448
83 RY*(10)C2 s(31.30%)p0.33(10.36%)d1.86(58.34%) 0.000128467 - 3.282711433
84 RY*(11)C2 s(49.62%)p0.78(38.68%)d0.24(11.70%) 0.000093767 - 2.547803384
85 RY*(12)C2 s(0.00%)p1.00(9.18%)d9.89(90.82%) 0.000069702 - 2.168129824
86 RY*(13)C2 s(5.46%)p4.79(26.17%)d12.52(68.37%) 0.000064983 - 3.000928631
87 RY*(14)C2 s(0.00%)p1.00(86.83%)d0.15(13.17%) 0.000048437 - 3.023473742
88 RY*(15)C2 s(14.79%)p3.75(55.47%)d2.01(29.74%) 0.000017857 - 1.503629146
89 RY*(16)C2 s(0.29%)p99.99(98.81%)d3.19(0.91%) 0.000002860 - 2.810892195
90 RY*(17)C2 s(0.00%)p1.00(64.26%)d0.56(35.74%) 0.000007574 - 1.917389660
91 RY*(18)C2 s(94.37%)p0.02(1.88%)d0.04(3.75%) 0.000003833 - 19.402936101
92 RY*(19)C2 s(0.63%)p12.90(8.12%)d99.99(91.25%) 0.000000356 - 3.219149541
93 RY*(20)C2 s(3.18%)p0.57(1.82%)d29.86(95.00%) 0.000001190 - 3.464768215
94 RY*(21)C2 s(2.82%)p29.31(82.64%)d5.16(14.54%) 0.000008166 - 0.952221746
95 RY*(22)C2 s(0.00%)p1.00(0.56%)d99.99(99.44%) 0.000005502 - 1.605750812
96 RY*(1)C3 s(0.11%)p99.99(90.79%)d82.30(9.09%) 0.006261558 - 1.296305330
97 RY*(2)C3 s(2.81%)p34.15(95.91%)d0.46(1.28%) 0.002481154 - 1.154557165
98 RY*(3)C3 s(11.36%)p6.60(74.96%)d1.20(13.68%) 0.001250313 - 0.483164165
99 RY*(4)C3 s(38.17%)p0.35(13.43%)d1.27(48.39%) 0.001088838 - 1.485807663
100 RY*(5)C3 s(13.62%)p3.75(51.08%)d2.59(35.31%) 0.000578775 - 1.559293187
101 RY*(6)C3 s(1.12%)p4.83(5.39%)d83.76(93.49%) 0.000400539 - 2.666911633
102 RY*(7)C3 s(13.80%)p2.06(28.47%)d4.18(57.73%) 0.000309326 - 1.617171641
103 RY*(8)C3 s(24.40%)p1.40(34.08%)d1.70(41.52%) 0.000238321 - 1.220541780
104 RY*(9)C3 s(45.05%)p0.39(17.57%)d0.83(37.38%) 0.000159568 - 1.680743670
105 RY*(10)C3 s(6.22%)p8.19(50.89%)d6.90(42.89%) 0.000124540 - 2.100243705
106 RY*(11)C3 s(7.18%)p7.10(51.00%)d5.82(41.82%) 0.000042288 - 3.754777480
107 RY*(12)C3 s(18.97%)p2.13(40.49%)d2.14(40.54%) 0.000048081 - 2.167225779
108 RY*(13)C3 s(4.24%)p16.03(68.00%)d6.54(27.75%) 0.000026912 - 1.244882565
109 RY*(14)C3 s(0.83%)p34.06(28.35%)d85.10(70.82%) 0.000029028 - 1.714456545
110 RY*(15)C3 s(3.89%)p7.54(29.33%)d17.17(66.78%) 0.000011055 - 2.844717476
111 RY*(16)C3 s(0.06%)p29.28(1.87%)d99.99(98.07%) 0.000000260 - 3.257313457
112 RY*(17)C3 s(91.96%)p0.07(6.20%)d0.02(1.84%) 0.000001446 - 20.105297403
113 RY*(18)C3 s(7.29%)p5.24(38.16%)d7.49(54.56%) 0.000005721 - 2.772949916
114 RY*(19)C3 s(3.54%)p15.12(53.45%)d12.17(43.02%) 0.000002919 - 1.911150626
115 RY*(20)C3 s(3.85%)p3.23(12.44%)d21.75(83.71%) 0.000001789 - 3.052914099
116 RY*(21)C3 s(1.66%)p6.68(11.08%)d52.55(87.25%) 0.000000398 - 1.433969444
117 RY*(22)C3 s(0.01%)p1.00(97.21%)d0.03(2.78%) 0.000000297 - 2.743164544
118 RY*(1)C4 s(0.31%)p99.99(89.58%)d32.26(10.11%) 0.006615878 - 1.247492357
119 RY*(2)C4 s(0.29%)p99.99(99.34%)d1.28(0.37%) 0.002214128 - 1.338609667
120 RY*(3)C4 s(0.05%)p99.99(80.32%)d99.99(19.63%) 0.000901233 - 0.440072242
121 RY*(4)C4 s(56.72%)p0.10(5.46%)d0.67(37.82%) 0.000738882 - 1.734463588
122 RY*(5)C4 s(1.38%)p29.86(41.22%)d41.58(57.40%) 0.000576199 - 1.687676905
123 RY*(6)C4 s(0.54%)p1.80(0.97%)d99.99(98.50%) 0.000376336 - 2.966399646
124 RY*(7)C4 s(53.02%)p0.19(10.06%)d0.70(36.92%) 0.000235110 - 1.955270635
125 RY*(8)C4 s(15.43%)p0.34(5.20%)d5.15(79.38%) 0.000114742 - 1.926607434
126 RY*(9)C4 s(38.18%)p0.70(26.63%)d0.92(35.19%) 0.000068758 - 1.484327865
127 RY*(10)C4 s(1.41%)p64.13(90.71%)d5.57(7.88%) 0.000057047 - 2.265991393
128 RY*(11)C4 s(8.84%)p1.68(14.84%)d8.64(76.32%) 0.000019510 - 2.950816699
129 RY*(12)C4 s(0.86%)p22.99(19.67%)d92.90(79.48%) 0.000016608 - 1.261228693
130 RY*(13)C4 s(12.34%)p5.92(73.07%)d1.18(14.59%) 0.000015192 - 3.303727515
131 RY*(14)C4 s(1.09%)p66.69(72.98%)d23.70(25.93%) 0.000018752 - 1.238922873
132 RY*(15)C4 s(6.79%)p2.94(19.96%)d10.78(73.25%) 0.000016269 - 3.108086365
133 RY*(16)C4 s(0.87%)p5.60(4.87%)d99.99(94.26%) 0.000000147 - 2.608253330
134 RY*(17)C4 s(92.30%)p0.04(3.96%)d0.04(3.74%) 0.000000609 - 19.897457977
135 RY*(18)C4 s(4.00%)p22.55(90.27%)d1.43(5.73%) 0.000006900 - 0.501508694
136 RY*(19)C4 s(0.46%)p99.99(93.20%)d13.66(6.33%) 0.000000155 - 2.701611686
137 RY*(20)C4 s(2.88%)p2.39(6.88%)d31.29(90.24%) 0.000000553 - 3.242993338
138 RY*(21)C4 s(0.32%)p99.99(34.76%)d99.99(64.92%) 0.000008808 - 1.710980954
139 RY*(22)C4 s(2.03%)p7.99(16.26%)d40.17(81.70%) 0.000000370 - 2.203989888
140 RY*(1)C5 s(1.46%)p61.26(89.65%)d6.07(8.88%) 0.006366735 - 1.269957485
141 RY*(2)C5 s(0.00%)p1.00(99.40%)d0.01(0.60%) 0.002169233 - 1.356223562
142 RY*(3)C5 s(0.22%)p99.99(79.75%)d90.53(20.03%) 0.000942026 - 0.446142454
143 RY*(4)C5 s(44.22%)p0.06(2.58%)d1.20(53.20%) 0.000749816 - 1.772101393
144 RY*(5)C5 s(0.00%)p1.00(53.74%)d0.86(46.26%) 0.000715928 - 1.307107487
145 RY*(6)C5 s(0.00%)p1.00(0.40%)d99.99(99.60%) 0.000365230 - 2.998816658
146 RY*(7)C5 s(65.29%)p0.11(7.41%)d0.42(27.30%) 0.000191909 - 1.821822276
147 RY*(8)C5 s(34.62%)p0.11(3.88%)d1.78(61.50%) 0.000132597 - 1.369286511
148 RY*(9)C5 s(0.00%)p1.00(76.34%)d0.31(23.66%) 0.000073073 - 2.436872428
149 RY*(10)C5 s(13.05%)p5.14(67.11%)d1.52(19.85%) 0.000059211 - 2.707688051
150 RY*(11)C5 s(22.46%)p1.44(32.30%)d2.01(45.24%) 0.000027769 - 2.944835837
151 RY*(12)C5 s(0.00%)p1.00(58.64%)d0.71(41.36%) 0.000002696 - 2.139916214
152 RY*(13)C5 s(2.44%)p13.08(31.87%)d26.98(65.70%) 0.000000232 - 1.424742525
153 RY*(14)C5 s(4.03%)p7.49(30.19%)d16.31(65.78%) 0.000010195 - 2.519089323
154 RY*(15)C5 s(0.36%)p99.99(99.11%)d1.48(0.53%) 0.000003703 - 0.455097137
155 RY*(16)C5 s(0.00%)p1.00(0.13%)d99.99(99.87%) 0.000000970 - 1.468034910
156 RY*(17)C5 s(6.12%)p6.85(41.91%)d8.49(51.97%) 0.000009417 - 3.162081418
157 RY*(18)C5 s(0.03%)p99.99(99.72%)d7.17(0.25%) 0.000000066 - 2.780399495
158 RY*(19)C5 s(0.46%)p10.88(4.96%)d99.99(94.58%) 0.000000031 - 3.016490701
159 RY*(20)C5 s(6.07%)p0.66(3.98%)d14.81(89.94%) 0.000005736 - 3.287409072
160 RY*(21)C5 s(83.35%)p0.11(9.44%)d0.09(7.21%) 0.000002726 - 18.150472317
161 RY*(22)C5 s(15.94%)p0.48(7.67%)d4.79(76.39%) 0.000003255 - 2.983021652
162 RY*(1)C6 s(0.31%)p99.99(89.58%)d32.27(10.11%) 0.006616007 - 1.247484669
163 RY*(2)C6 s(0.29%)p99.99(99.34%)d1.28(0.37%) 0.002214109 - 1.338621971
164 RY*(3)C6 s(0.11%)p99.99(80.36%)d99.99(19.53%) 0.000898806 - 0.443688096
165 RY*(4)C6 s(56.67%)p0.10(5.59%)d0.67(37.74%) 0.000738692 - 1.734163052
166 RY*(5)C6 s(1.41%)p29.15(41.20%)d40.60(57.38%) 0.000575922 - 1.687395909
167 RY*(6)C6 s(0.47%)p1.80(0.84%)d99.99(98.69%) 0.000374230 - 2.965681736
168 RY*(7)C6 s(53.02%)p0.19(10.06%)d0.70(36.92%) 0.000235110 - 1.955323748
169 RY*(8)C6 s(15.38%)p0.34(5.20%)d5.16(79.42%) 0.000114763 - 1.927284071
170 RY*(9)C6 s(38.25%)p0.69(26.57%)d0.92(35.18%) 0.000068813 - 1.482880317
171 RY*(10)C6 s(1.42%)p63.89(90.71%)d5.54(7.87%) 0.000057048 - 2.265419618
172 RY*(11)C6 s(2.21%)p15.51(34.23%)d28.81(63.57%) 0.000024354 - 1.223667462
173 RY*(12)C6 s(10.86%)p6.64(72.14%)d1.56(16.99%) 0.000015500 - 3.087278101
174 RY*(13)C6 s(8.03%)p1.67(13.45%)d9.77(78.52%) 0.000019970 - 3.065720170
175 RY*(14)C6 s(1.02%)p69.54(70.96%)d27.45(28.02%) 0.000019193 - 1.231936150
176 RY*(15)C6 s(6.94%)p0.96(6.68%)d12.46(86.38%) 0.000019795 - 2.981394960
177 RY*(16)C6 s(0.87%)p5.85(5.08%)d99.99(94.05%) 0.000000138 - 2.616735476
178 RY*(17)C6 s(0.45%)p99.99(93.25%)d13.94(6.29%) 0.000000153 - 2.700041912
179 RY*(18)C6 s(92.95%)p0.04(3.79%)d0.04(3.26%) 0.000000601 - 19.989109991
180 RY*(19)C6 s(3.66%)p20.06(73.50%)d6.23(22.83%) 0.000002108 - 0.809126524
181 RY*(20)C6 s(2.87%)p2.34(6.74%)d31.46(90.39%) 0.000000545 - 3.247067718
182 RY*(21)C6 s(0.70%)p76.70(53.93%)d64.53(45.37%) 0.000001177 - 1.570132749
183 RY*(22)C6 s(2.22%)p7.66(16.96%)d36.48(80.82%) 0.000000350 - 2.206306016
184 RY*(1)C7 s(0.11%)p99.99(90.80%)d82.17(9.09%) 0.006261481 - 1.296292209
185 RY*(2)C7 s(2.76%)p34.72(95.97%)d0.46(1.27%) 0.002479375 - 1.154698479
186 RY*(3)C7 s(12.33%)p6.03(74.36%)d1.08(13.30%) 0.001220252 - 0.463460085
187 RY*(4)C7 s(37.54%)p0.38(14.15%)d1.29(48.31%) 0.001089881 - 1.475055626
188 RY*(5)C7 s(13.47%)p3.86(51.97%)d2.57(34.56%) 0.000575586 - 1.560615484
189 RY*(6)C7 s(1.37%)p3.45(4.73%)d68.40(93.90%) 0.000402721 - 2.676054213
190 RY*(7)C7 s(13.16%)p2.12(27.84%)d4.48(59.00%) 0.000306440 - 1.674607604
191 RY*(8)C7 s(24.71%)p1.38(34.03%)d1.67(41.27%) 0.000238515 - 1.206203050
192 RY*(9)C7 s(45.04%)p0.39(17.76%)d0.83(37.20%) 0.000159445 - 1.685715059
193 RY*(10)C7 s(6.15%)p8.28(50.94%)d6.98(42.91%) 0.000125032 - 2.079801266
194 RY*(11)C7 s(7.20%)p7.09(51.01%)d5.80(41.79%) 0.000042330 - 3.733587077
195 RY*(12)C7 s(19.02%)p2.12(40.30%)d2.14(40.68%) 0.000048003 - 2.162421852
196 RY*(13)C7 s(4.15%)p16.27(67.51%)d6.83(28.34%) 0.000026984 - 1.255394992
197 RY*(14)C7 s(0.87%)p33.38(29.03%)d80.61(70.10%) 0.000029026 - 1.724975394
198 RY*(15)C7 s(4.03%)p7.49(30.16%)d16.34(65.81%) 0.000011170 - 2.817881392
199 RY*(16)C7 s(0.06%)p31.28(1.90%)d99.99(98.03%) 0.000000261 - 3.257091976
200 RY*(17)C7 s(91.97%)p0.07(6.18%)d0.02(1.84%) 0.000001445 - 20.108596022
201 RY*(18)C7 s(7.22%)p5.30(38.26%)d7.56(54.53%) 0.000005718 - 2.770061424
202 RY*(19)C7 s(3.54%)p15.12(53.47%)d12.16(43.00%) 0.000002903 - 1.907817210
203 RY*(20)C7 s(3.79%)p3.04(11.49%)d22.38(84.72%) 0.000001682 - 3.079819387
204 RY*(21)C7 s(1.64%)p6.79(11.13%)d53.21(87.23%) 0.000000406 - 1.432818349
205 RY*(22)C7 s(0.01%)p1.00(97.17%)d0.03(2.82%) 0.000000292 - 2.744868341
206 RY*(1)H8 s(99.92%)p0.00(0.08%) 0.000826610 - 1.251073721
207 RY*(2)H8 s(3.73%)p25.80(96.27%) 0.000187129 - 1.956093635
208 RY*(3)H8 s(77.92%)p0.28(22.08%) 0.000152562 - 2.142131765
209 RY*(4)H8 s(4.16%)p23.04(95.84%) 0.000045056 - 2.572871366
210 RY*(5)H8 s(14.31%)p5.99(85.69%) 0.000046397 - 2.537530451
211 RY*(1)H9 s(98.87%)p0.01(1.13%) 0.000591432 - 1.118834411
212 RY*(2)H9 s(0.09%)p99.99(99.91%) 0.000202077 - 1.911991381
213 RY*(3)H9 s(91.87%)p0.09(8.13%) 0.000165216 - 2.154167780
214 RY*(4)H9 s(1.19%)p83.18(98.81%) 0.000048793 - 2.584531691
215 RY*(5)H9 s(8.02%)p11.47(91.98%) 0.000043557 - 2.614017289
216 RY*(1)H10 s(97.16%)p0.03(2.84%) 0.000442835 - 1.167632037
217 RY*(2)H10 s(0.02%)p99.99(99.98%) 0.000201971 - 1.910050996
218 RY*(3)H10 s(95.47%)p0.05(4.53%) 0.000157838 - 2.130824457
219 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000049811 - 2.541607266
220 RY*(5)H10 s(7.40%)p12.51(92.60%) 0.000030999 - 2.625778453
221 RY*(1)H11 s(98.87%)p0.01(1.13%) 0.000591432 - 1.118834410
222 RY*(2)H11 s(0.09%)p99.99(99.91%) 0.000202077 - 1.911991381
223 RY*(3)H11 s(91.87%)p0.09(8.13%) 0.000165216 - 2.154167779
224 RY*(4)H11 s(1.19%)p83.18(98.81%) 0.000048793 - 2.584531691
225 RY*(5)H11 s(8.02%)p11.47(91.98%) 0.000043557 - 2.614017290
226 RY*(1)H12 s(99.92%)p0.00(0.08%) 0.000826610 - 1.251073720
227 RY*(2)H12 s(3.73%)p25.80(96.27%) 0.000187129 - 1.956093636
228 RY*(3)H12 s(77.92%)p0.28(22.08%) 0.000152562 - 2.142131760
229 RY*(4)H12 s(4.16%)p23.04(95.84%) 0.000045056 - 2.572871368
230 RY*(5)H12 s(14.31%)p5.99(85.69%) 0.000046397 - 2.537530455
231 RY*(1)Cl13 s(0.00%)p1.00(37.70%)d1.65(62.30%) 0.002280406 - 0.645362041
232 RY*(2)Cl13 s(0.19%)p99.99(43.62%)d99.99(56.19%) 0.002247165 - 0.656803477
233 RY*(3)Cl13 s(26.47%)p1.83(48.53%)d0.94(25.00%) 0.001353074 - 0.582452908
234 RY*(4)Cl13 s(32.93%)p1.64(53.88%)d0.40(13.19%) 0.000098109 - 0.594256843
235 RY*(5)Cl13 s(0.00%)p1.00(68.70%)d0.46(31.30%) 0.000068272 - 0.374361822
236 RY*(6)Cl13 s(16.89%)p3.19(53.88%)d1.73(29.23%) 0.000062571 - 1.755375336
237 RY*(7)Cl13 s(0.00%)p1.00(35.16%)d1.84(64.84%) 0.000032949 - 0.867282056
238 RY*(8)Cl13 s(69.58%)p0.39(27.47%)d0.04(2.95%) 0.000011474 - 0.858463894
239 RY*(9)Cl13 s(41.07%)p1.37(56.11%)d0.07(2.83%) 0.000002194 - 0.969117183
240 RY*(10)Cl13 s(6.52%)p9.16(59.78%)d5.16(33.70%) 0.000010400 - 0.891812406
241 RY*(11)Cl13 s(1.77%)p54.78(97.19%)d0.58(1.03%) 0.000000762 - 5.381266523
242 RY*(12)Cl13 s(0.28%)p99.99(99.70%)d0.08(0.02%) 0.000000093 - 22.766240680
243 RY*(13)Cl13 s(0.00%)p1.00(51.59%)d0.94(48.41%) 0.000009300 - 0.790695376
244 RY*(14)Cl13 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 208.410770130
245 RY*(15)Cl13 s(0.00%)p1.00(97.17%)d0.03(2.83%) 0.000000409 - 5.122450833
246 RY*(16)Cl13 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000007 - 22.675366446
247 RY*(17)Cl13 s(1.02%)p47.50(48.67%)d49.11(50.31%) 0.000006449 - 0.714025497
248 RY*(18)Cl13 s(0.51%)p1.60(0.82%)d99.99(98.67%) 0.000001111 - 2.559176498
249 RY*(19)Cl13 s(0.07%)p99.99(99.64%)d4.13(0.29%) 0.000000186 - 22.381708890
250 RY*(20)Cl13 s(0.00%)p1.00(9.03%)d10.08(90.97%) 0.000000486 - 2.345190161
251 RY*(21)Cl13 s(99.13%)p0.00(0.46%)d0.00(0.41%) 0.000000157 - 16.426326398
252 RY*(22)Cl13 s(0.00%)p1.00(0.71%)d99.99(99.29%) 0.000002760 - 2.403116468
253 RY*(23)Cl13 s(0.27%)p99.99(98.53%)d4.51(1.21%) 0.000001597 - 5.242577802
254 RY*(24)Cl13 s(0.28%)p1.13(0.31%)d99.99(99.41%) 0.000002724 - 2.577250504
255 RY*(25)Cl13 s(2.89%)p4.11(11.88%)d29.50(85.23%) 0.000004629 - 0.820299114
256 RY*(26)Cl13 s(0.02%)p5.33(0.13%)d99.99(99.84%) 0.000001877 - 2.448802231
257 RY*(1)H14 s(95.50%)p0.05(4.50%) 0.001209302 - 0.734769339
258 RY*(2)H14 s(51.07%)p0.96(48.93%) 0.000169881 - 2.308425968
259 RY*(3)H14 s(35.37%)p1.83(64.63%) 0.000118545 - 1.994716783
260 RY*(4)H14 s(9.17%)p9.90(90.83%) 0.000079160 - 2.196522497
261 RY*(5)H14 s(8.92%)p10.21(91.08%) 0.000044557 - 2.525408833
262 RY*(1)H15 s(95.50%)p0.05(4.50%) 0.001209302 - 0.734769339
263 RY*(2)H15 s(51.07%)p0.96(48.93%) 0.000169881 - 2.308425968
264 RY*(3)H15 s(35.37%)p1.83(64.63%) 0.000118545 - 1.994716783
265 RY*(4)H15 s(9.17%)p9.90(90.83%) 0.000079160 - 2.196522497
266 RY*(5)H15 s(8.92%)p10.21(91.08%) 0.000044557 - 2.525408833

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1873, 1874 1.983261730 - -0.671497161
2 BD(1)C1-Cl13 1875, 1876 1.981691661 - -0.624170108
3 BD(1)C1-H14 1877, 1878 1.984971087 - -0.538231656
4 BD(1)C1-H15 1879, 1880 1.984971087 - -0.538231656
5 BD(1)C2-C3 1881, 1882 1.972980311 - -0.704776800
6 BD(2)C2-C3 1883, 1884 1.645346475 - -0.259537868
7 BD(1)C2-C7 1885, 1886 1.972972146 - -0.704805862
8 BD(1)C3-C4 1887, 1888 1.978130724 - -0.707204995
9 BD(1)C3-H12 1889, 1890 1.978632735 - -0.523851553
10 BD(1)C4-C5 1891, 1892 1.978928400 - -0.706243692
11 BD(2)C4-C5 1893, 1894 1.654112517 - -0.259032769
12 BD(1)C4-H11 1895, 1896 1.979355245 - -0.523270733
13 BD(1)C5-C6 1897, 1898 1.978928172 - -0.706244048
14 BD(1)C5-H10 1899, 1900 1.979469489 - -0.524007348
15 BD(1)C6-C7 1901, 1902 1.978131643 - -0.707205815
16 BD(2)C6-C7 1903, 1904 1.660881602 - -0.259701941
17 BD(1)C6-H9 1905, 1906 1.979356511 - -0.523271135
18 BD(1)C7-H8 1907, 1908 1.978636735 - -0.523854601
19 CR(1)C1 1909 1.998982608 - -10.109508671
20 CR(1)C2 1910 1.998984756 - -10.048214936
21 CR(1)C3 1911 1.999037747 - -10.036685077
22 CR(1)C4 1912 1.999154126 - -10.038653661
23 CR(1)C5 1913 1.999151357 - -10.039222105
24 CR(1)C6 1914 1.999154124 - -10.038653634
25 CR(1)C7 1915 1.999037742 - -10.036685454
26 CR(1)Cl13 1916 1.999999939 - -100.343480122
27 CR(2)Cl13 1917 1.999820098 - -10.377118938
28 CR(3)Cl13 1918 1.999955096 - -7.208490381
29 CR(4)Cl13 1919 1.999988186 - -7.202746045
30 CR(5)Cl13 1920 1.999992253 - -7.201531367
31 LP(1)Cl13 1921 1.997126844 - -0.896714316
32 LP(2)Cl13 1922 1.978807025 - -0.309298665
33 LP(3)Cl13 1923 1.974631730 - -0.320898130
34 RY*(1)C1 1924 0.005466757 - 0.605010649
35 RY*(2)C1 1925 0.004193866 - 0.614332313
36 RY*(3)C1 1926 0.001896193 - 0.913218941
37 RY*(4)C1 1927 0.001753347 - 1.108512501
38 RY*(5)C1 1928 0.001206963 - 1.051683146
39 RY*(6)C1 1929 0.000290523 - 0.864234083
40 RY*(7)C1 1930 0.000269499 - 2.331091455
41 RY*(8)C1 1931 0.000151312 - 0.664464761
42 RY*(9)C1 1932 0.000127198 - 1.108105603
43 RY*(10)C1 1933 0.000040925 - 1.028826063
44 RY*(11)C1 1934 0.000026135 - 1.857911929
45 RY*(12)C1 1935 0.000022544 - 3.047354640
46 RY*(13)C1 1936 0.000006534 - 1.162608545
47 RY*(14)C1 1937 0.000001046 - 3.132168130
48 RY*(15)C1 1938 0.000008874 - 2.208399200
49 RY*(16)C1 1939 0.000001506 - 3.214506097
50 RY*(17)C1 1940 0.000002945 - 2.195276962
51 RY*(18)C1 1941 0.000003525 - 3.485086475
52 RY*(19)C1 1942 0.000001425 - 21.780799351
53 RY*(20)C1 1943 0.000005990 - 2.927847172
54 RY*(21)C1 1944 0.000001339 - 2.402307638
55 RY*(22)C1 1945 0.000001933 - 2.749645706
56 RY*(1)C2 1946 0.006714432 - 1.229303902
57 RY*(2)C2 1947 0.003520002 - 1.129197579
58 RY*(3)C2 1948 0.003461043 - 0.826550466
59 RY*(4)C2 1949 0.001180484 - 2.425052121
60 RY*(5)C2 1950 0.000980777 - 1.766004087
61 RY*(6)C2 1951 0.000502534 - 1.475773351
62 RY*(7)C2 1952 0.000431036 - 2.864966635
63 RY*(8)C2 1953 0.000371308 - 1.311042092
64 RY*(9)C2 1954 0.000203049 - 1.755134448
65 RY*(10)C2 1955 0.000128467 - 3.282711433
66 RY*(11)C2 1956 0.000093767 - 2.547803384
67 RY*(12)C2 1957 0.000069702 - 2.168129824
68 RY*(13)C2 1958 0.000064983 - 3.000928631
69 RY*(14)C2 1959 0.000048437 - 3.023473742
70 RY*(15)C2 1960 0.000017857 - 1.503629146
71 RY*(16)C2 1961 0.000002860 - 2.810892195
72 RY*(17)C2 1962 0.000007574 - 1.917389660
73 RY*(18)C2 1963 0.000003833 - 19.402936101
74 RY*(19)C2 1964 0.000000356 - 3.219149541
75 RY*(20)C2 1965 0.000001190 - 3.464768215
76 RY*(21)C2 1966 0.000008166 - 0.952221746
77 RY*(22)C2 1967 0.000005502 - 1.605750812
78 RY*(1)C3 1968 0.006261558 - 1.296305330
79 RY*(2)C3 1969 0.002481154 - 1.154557165
80 RY*(3)C3 1970 0.001250313 - 0.483164165
81 RY*(4)C3 1971 0.001088838 - 1.485807663
82 RY*(5)C3 1972 0.000578775 - 1.559293187
83 RY*(6)C3 1973 0.000400539 - 2.666911633
84 RY*(7)C3 1974 0.000309326 - 1.617171641
85 RY*(8)C3 1975 0.000238321 - 1.220541780
86 RY*(9)C3 1976 0.000159568 - 1.680743670
87 RY*(10)C3 1977 0.000124540 - 2.100243705
88 RY*(11)C3 1978 0.000042288 - 3.754777480
89 RY*(12)C3 1979 0.000048081 - 2.167225779
90 RY*(13)C3 1980 0.000026912 - 1.244882565
91 RY*(14)C3 1981 0.000029028 - 1.714456545
92 RY*(15)C3 1982 0.000011055 - 2.844717476
93 RY*(16)C3 1983 0.000000260 - 3.257313457
94 RY*(17)C3 1984 0.000001446 - 20.105297403
95 RY*(18)C3 1985 0.000005721 - 2.772949916
96 RY*(19)C3 1986 0.000002919 - 1.911150626
97 RY*(20)C3 1987 0.000001789 - 3.052914099
98 RY*(21)C3 1988 0.000000398 - 1.433969444
99 RY*(22)C3 1989 0.000000297 - 2.743164544
100 RY*(1)C4 1990 0.006615878 - 1.247492357
101 RY*(2)C4 1991 0.002214128 - 1.338609667
102 RY*(3)C4 1992 0.000901233 - 0.440072242
103 RY*(4)C4 1993 0.000738882 - 1.734463588
104 RY*(5)C4 1994 0.000576199 - 1.687676905
105 RY*(6)C4 1995 0.000376336 - 2.966399646
106 RY*(7)C4 1996 0.000235110 - 1.955270635
107 RY*(8)C4 1997 0.000114742 - 1.926607434
108 RY*(9)C4 1998 0.000068758 - 1.484327865
109 RY*(10)C4 1999 0.000057047 - 2.265991393
110 RY*(11)C4 2000 0.000019510 - 2.950816699
111 RY*(12)C4 2001 0.000016608 - 1.261228693
112 RY*(13)C4 2002 0.000015192 - 3.303727515
113 RY*(14)C4 2003 0.000018752 - 1.238922873
114 RY*(15)C4 2004 0.000016269 - 3.108086365
115 RY*(16)C4 2005 0.000000147 - 2.608253330
116 RY*(17)C4 2006 0.000000609 - 19.897457977
117 RY*(18)C4 2007 0.000006900 - 0.501508694
118 RY*(19)C4 2008 0.000000155 - 2.701611686
119 RY*(20)C4 2009 0.000000553 - 3.242993338
120 RY*(21)C4 2010 0.000008808 - 1.710980954
121 RY*(22)C4 2011 0.000000370 - 2.203989888
122 RY*(1)C5 2012 0.006366735 - 1.269957485
123 RY*(2)C5 2013 0.002169233 - 1.356223562
124 RY*(3)C5 2014 0.000942026 - 0.446142454
125 RY*(4)C5 2015 0.000749816 - 1.772101393
126 RY*(5)C5 2016 0.000715928 - 1.307107487
127 RY*(6)C5 2017 0.000365230 - 2.998816658
128 RY*(7)C5 2018 0.000191909 - 1.821822276
129 RY*(8)C5 2019 0.000132597 - 1.369286511
130 RY*(9)C5 2020 0.000073073 - 2.436872428
131 RY*(10)C5 2021 0.000059211 - 2.707688051
132 RY*(11)C5 2022 0.000027769 - 2.944835837
133 RY*(12)C5 2023 0.000002696 - 2.139916214
134 RY*(13)C5 2024 0.000000232 - 1.424742525
135 RY*(14)C5 2025 0.000010195 - 2.519089323
136 RY*(15)C5 2026 0.000003703 - 0.455097137
137 RY*(16)C5 2027 0.000000970 - 1.468034910
138 RY*(17)C5 2028 0.000009417 - 3.162081418
139 RY*(18)C5 2029 0.000000066 - 2.780399495
140 RY*(19)C5 2030 0.000000031 - 3.016490701
141 RY*(20)C5 2031 0.000005736 - 3.287409072
142 RY*(21)C5 2032 0.000002726 - 18.150472317
143 RY*(22)C5 2033 0.000003255 - 2.983021652
144 RY*(1)C6 2034 0.006616007 - 1.247484669
145 RY*(2)C6 2035 0.002214109 - 1.338621971
146 RY*(3)C6 2036 0.000898806 - 0.443688096
147 RY*(4)C6 2037 0.000738692 - 1.734163052
148 RY*(5)C6 2038 0.000575922 - 1.687395909
149 RY*(6)C6 2039 0.000374230 - 2.965681736
150 RY*(7)C6 2040 0.000235110 - 1.955323748
151 RY*(8)C6 2041 0.000114763 - 1.927284071
152 RY*(9)C6 2042 0.000068813 - 1.482880317
153 RY*(10)C6 2043 0.000057048 - 2.265419618
154 RY*(11)C6 2044 0.000024354 - 1.223667462
155 RY*(12)C6 2045 0.000015500 - 3.087278101
156 RY*(13)C6 2046 0.000019970 - 3.065720170
157 RY*(14)C6 2047 0.000019193 - 1.231936150
158 RY*(15)C6 2048 0.000019795 - 2.981394960
159 RY*(16)C6 2049 0.000000138 - 2.616735476
160 RY*(17)C6 2050 0.000000153 - 2.700041912
161 RY*(18)C6 2051 0.000000601 - 19.989109991
162 RY*(19)C6 2052 0.000002108 - 0.809126524
163 RY*(20)C6 2053 0.000000545 - 3.247067718
164 RY*(21)C6 2054 0.000001177 - 1.570132749
165 RY*(22)C6 2055 0.000000350 - 2.206306016
166 RY*(1)C7 2056 0.006261481 - 1.296292209
167 RY*(2)C7 2057 0.002479375 - 1.154698479
168 RY*(3)C7 2058 0.001220252 - 0.463460085
169 RY*(4)C7 2059 0.001089881 - 1.475055626
170 RY*(5)C7 2060 0.000575586 - 1.560615484
171 RY*(6)C7 2061 0.000402721 - 2.676054213
172 RY*(7)C7 2062 0.000306440 - 1.674607604
173 RY*(8)C7 2063 0.000238515 - 1.206203050
174 RY*(9)C7 2064 0.000159445 - 1.685715059
175 RY*(10)C7 2065 0.000125032 - 2.079801266
176 RY*(11)C7 2066 0.000042330 - 3.733587077
177 RY*(12)C7 2067 0.000048003 - 2.162421852
178 RY*(13)C7 2068 0.000026984 - 1.255394992
179 RY*(14)C7 2069 0.000029026 - 1.724975394
180 RY*(15)C7 2070 0.000011170 - 2.817881392
181 RY*(16)C7 2071 0.000000261 - 3.257091976
182 RY*(17)C7 2072 0.000001445 - 20.108596022
183 RY*(18)C7 2073 0.000005718 - 2.770061424
184 RY*(19)C7 2074 0.000002903 - 1.907817210
185 RY*(20)C7 2075 0.000001682 - 3.079819387
186 RY*(21)C7 2076 0.000000406 - 1.432818349
187 RY*(22)C7 2077 0.000000292 - 2.744868341
188 RY*(1)H8 2078 0.000826610 - 1.251073721
189 RY*(2)H8 2079 0.000187129 - 1.956093635
190 RY*(3)H8 2080 0.000152562 - 2.142131765
191 RY*(4)H8 2081 0.000045056 - 2.572871366
192 RY*(5)H8 2082 0.000046397 - 2.537530451
193 RY*(1)H9 2083 0.000591432 - 1.118834411
194 RY*(2)H9 2084 0.000202077 - 1.911991381
195 RY*(3)H9 2085 0.000165216 - 2.154167780
196 RY*(4)H9 2086 0.000048793 - 2.584531691
197 RY*(5)H9 2087 0.000043557 - 2.614017289
198 RY*(1)H10 2088 0.000442835 - 1.167632037
199 RY*(2)H10 2089 0.000201971 - 1.910050996
200 RY*(3)H10 2090 0.000157838 - 2.130824457
201 RY*(4)H10 2091 0.000049811 - 2.541607266
202 RY*(5)H10 2092 0.000030999 - 2.625778453
203 RY*(1)H11 2093 0.000591432 - 1.118834410
204 RY*(2)H11 2094 0.000202077 - 1.911991381
205 RY*(3)H11 2095 0.000165216 - 2.154167779
206 RY*(4)H11 2096 0.000048793 - 2.584531691
207 RY*(5)H11 2097 0.000043557 - 2.614017290
208 RY*(1)H12 2098 0.000826610 - 1.251073720
209 RY*(2)H12 2099 0.000187129 - 1.956093636
210 RY*(3)H12 2100 0.000152562 - 2.142131760
211 RY*(4)H12 2101 0.000045056 - 2.572871368
212 RY*(5)H12 2102 0.000046397 - 2.537530455
213 RY*(1)Cl13 2103 0.002280406 - 0.645362041
214 RY*(2)Cl13 2104 0.002247165 - 0.656803477
215 RY*(3)Cl13 2105 0.001353074 - 0.582452908
216 RY*(4)Cl13 2106 0.000098109 - 0.594256843
217 RY*(5)Cl13 2107 0.000068272 - 0.374361822
218 RY*(6)Cl13 2108 0.000062571 - 1.755375336
219 RY*(7)Cl13 2109 0.000032949 - 0.867282056
220 RY*(8)Cl13 2110 0.000011474 - 0.858463894
221 RY*(9)Cl13 2111 0.000002194 - 0.969117183
222 RY*(10)Cl13 2112 0.000010400 - 0.891812406
223 RY*(11)Cl13 2113 0.000000762 - 5.381266523
224 RY*(12)Cl13 2114 0.000000093 - 22.766240680
225 RY*(13)Cl13 2115 0.000009300 - 0.790695376
226 RY*(14)Cl13 2116 0.000000000 - 208.410770130
227 RY*(15)Cl13 2117 0.000000409 - 5.122450833
228 RY*(16)Cl13 2118 0.000000007 - 22.675366446
229 RY*(17)Cl13 2119 0.000006449 - 0.714025497
230 RY*(18)Cl13 2120 0.000001111 - 2.559176498
231 RY*(19)Cl13 2121 0.000000186 - 22.381708890
232 RY*(20)Cl13 2122 0.000000486 - 2.345190161
233 RY*(21)Cl13 2123 0.000000157 - 16.426326398
234 RY*(22)Cl13 2124 0.000002760 - 2.403116468
235 RY*(23)Cl13 2125 0.000001597 - 5.242577802
236 RY*(24)Cl13 2126 0.000002724 - 2.577250504
237 RY*(25)Cl13 2127 0.000004629 - 0.820299114
238 RY*(26)Cl13 2128 0.000001877 - 2.448802231
239 RY*(1)H14 2129 0.001209302 - 0.734769339
240 RY*(2)H14 2130 0.000169881 - 2.308425968
241 RY*(3)H14 2131 0.000118545 - 1.994716783
242 RY*(4)H14 2132 0.000079160 - 2.196522497
243 RY*(5)H14 2133 0.000044557 - 2.525408833
244 RY*(1)H15 2134 0.001209302 - 0.734769339
245 RY*(2)H15 2135 0.000169881 - 2.308425968
246 RY*(3)H15 2136 0.000118545 - 1.994716783
247 RY*(4)H15 2137 0.000079160 - 2.196522497
248 RY*(5)H15 2138 0.000044557 - 2.525408833
249 BD*(1)C1-C2 0.026726733 - 0.407669876
250 BD*(1)C1-Cl13 0.043648933 - 0.083593538
251 BD*(1)C1-H14 0.017163777 - 0.379430339
252 BD*(1)C1-H15 0.017163777 - 0.379430340
253 BD*(1)C2-C3 0.024930056 - 0.558983638
254 BD*(2)C2-C3 0.359315239 - 0.024371559
255 BD*(1)C2-C7 0.024913761 - 0.559014466
256 BD*(1)C3-C4 0.015011519 - 0.566160476
257 BD*(1)C3-H12 0.014251412 - 0.423641662
258 BD*(1)C4-C5 0.016195097 - 0.564085636
259 BD*(2)C4-C5 0.329535926 - 0.022107784
260 BD*(1)C4-H11 0.013879977 - 0.426426668
261 BD*(1)C5-C6 0.016194715 - 0.564085869
262 BD*(1)C5-H10 0.013920022 - 0.428465101
263 BD*(1)C6-C7 0.015011870 - 0.566160206
264 BD*(2)C6-C7 0.319259056 - 0.022991125
265 BD*(1)C6-H9 0.013879622 - 0.426426775
266 BD*(1)C7-H8 0.014251509 - 0.423640645

Quote

BLACK HOLES SUCK.