WebMO Job Summary

146426: C6H5Cl chlorobenzene, 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 C6H5Cl
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -691.942707887 Hartree
Dipole Moment 1.8280 Debye
Server class (147411)
CPU time 61.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7126569 0.19055372300
b 1.5649428 0.05220087291
c 1.2284244 0.04097582735

Partial Charges

Atom Symbol Charge
1 C -0.588133  
2 C -0.150001  
3 C -0.084628  
4 C -0.150001  
5 C -0.588133  
6 C 1.119393  
7 Cl -0.058992  
8 H 0.115686  
9 H 0.090680  
10 H 0.087763  
11 H 0.090680  
12 H 0.115686  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -101.55561
2 A1 2 - -10.24267
3 B2 2 - -10.19197
4 A1 2 - -10.19194
5 A1 2 - -10.19102
6 B2 2 - -10.19098
7 A1 2 - -10.18717
8 A1 2 - -9.4699
9 A1 2 - -7.23435
10 B1 2 - -7.22487
11 B2 2 - -7.22453
12 A1 2 - -0.89924
13 A1 2 - -0.84442
14 B2 2 - -0.76884
15 A1 2 - -0.744
16 B2 2 - -0.62947
17 A1 2 - -0.61059
18 A1 2 - -0.5361
19 B2 2 - -0.47981
20 A1 2 - -0.47593
21 B2 2 - -0.44371
22 A1 2 - -0.44028
23 B1 2 - -0.40503
24 A1 2 - -0.37241
25 B2 2 - -0.37148
26 B1 2 - -0.3415
27 B2 2 - -0.31884
28 A2 2 - -0.2745
29 B1 2 - -0.25682
30 A2 0 - -0.03124
31 B1 0 - -0.02953
32 A1 0 - -0.0038
33 A1 0 - 0.01269
34 B2 0 - 0.01923
35 A1 0 - 0.02341
36 A1 0 - 0.04727
37 B2 0 - 0.04794
38 B1 0 - 0.05322
39 A1 0 - 0.05651
40 B1 0 - 0.08084
41 A2 0 - 0.08368
42 A1 0 - 0.08392
43 B2 0 - 0.08648
44 B1 0 - 0.11502
45 A1 0 - 0.12432
46 B1 0 - 0.12747
47 A1 0 - 0.12951
48 B2 0 - 0.13019
49 A2 0 - 0.13232
50 B2 0 - 0.14026
51 B1 0 - 0.15398
52 B2 0 - 0.16886
53 A1 0 - 0.16949
54 A1 0 - 0.17634
55 B1 0 - 0.18764
56 B2 0 - 0.19519
57 A1 0 - 0.19549
58 A1 0 - 0.19884
59 A1 0 - 0.21048
60 B2 0 - 0.21121
61 A1 0 - 0.22384
62 B2 0 - 0.22537
63 B2 0 - 0.2409
64 A1 0 - 0.25023
65 B2 0 - 0.26262
66 A1 0 - 0.27595
67 B2 0 - 0.29221
68 A1 0 - 0.29572
69 B2 0 - 0.30935
70 A1 0 - 0.31492
71 A1 0 - 0.38744
72 B1 0 - 0.40511
73 B2 0 - 0.43605
74 A1 0 - 0.44925
75 A2 0 - 0.44933
76 B1 0 - 0.45034
77 B2 0 - 0.45271
78 A1 0 - 0.48699
79 A1 0 - 0.49244
80 B2 0 - 0.50712
81 B1 0 - 0.50777
82 B2 0 - 0.51069
83 A1 0 - 0.512
84 A2 0 - 0.52523
85 B1 0 - 0.528
86 A1 0 - 0.5546
87 B2 0 - 0.56898
88 B1 0 - 0.57806
89 A2 0 - 0.5977
90 A1 0 - 0.61315
91 B2 0 - 0.63084
92 A1 0 - 0.642
93 A2 0 - 0.64277
94 B1 0 - 0.64277
95 B2 0 - 0.64962
96 A1 0 - 0.66692
97 A1 0 - 0.68374
98 B1 0 - 0.69216
99 A2 0 - 0.75072
100 A1 0 - 0.75566
101 B2 0 - 0.76353
102 A1 0 - 0.76668
103 B2 0 - 0.78703
104 B1 0 - 0.79844
105 B2 0 - 0.80255
106 A1 0 - 0.80817
107 B2 0 - 0.8204
108 A1 0 - 0.82157
109 A1 0 - 0.83326
110 A2 0 - 0.83425
111 A1 0 - 0.88557
112 B2 0 - 0.92743
113 B1 0 - 0.94014
114 B2 0 - 0.99654
115 A1 0 - 1.00496
116 A2 0 - 1.11259
117 B2 0 - 1.12063
118 B1 0 - 1.14137
119 A1 0 - 1.16583
120 A1 0 - 1.19961
121 A2 0 - 1.22571
122 B1 0 - 1.22823
123 A1 0 - 1.23552
124 A1 0 - 1.2919
125 B1 0 - 1.30158
126 B2 0 - 1.30283
127 A1 0 - 1.31883
128 B2 0 - 1.32133
129 B2 0 - 1.34272
130 A1 0 - 1.3556
131 A1 0 - 1.47337
132 B2 0 - 1.49405
133 A1 0 - 1.52621
134 B2 0 - 1.53215
135 A1 0 - 1.56341
136 B2 0 - 1.56437
137 A2 0 - 1.58517
138 B1 0 - 1.66097
139 B2 0 - 1.6847
140 A1 0 - 1.69209
141 A2 0 - 1.7678
142 B1 0 - 1.88136
143 A1 0 - 1.88563
144 A2 0 - 1.98119
145 B2 0 - 2.08652
146 B1 0 - 2.14888
147 A1 0 - 2.20643
148 B1 0 - 2.28865
149 A1 0 - 2.30864
150 B2 0 - 2.32346
151 A2 0 - 2.36041
152 B2 0 - 2.36787
153 A1 0 - 2.39546
154 A1 0 - 2.47203
155 B2 0 - 2.48536
156 B1 0 - 2.48782
157 A1 0 - 2.56369
158 B2 0 - 2.58198
159 B1 0 - 2.61534
160 A1 0 - 2.62618
161 B2 0 - 2.66235
162 A1 0 - 2.71801
163 B2 0 - 2.7307
164 B2 0 - 2.75062
165 A1 0 - 2.75919
166 B1 0 - 2.80092
167 A1 0 - 2.81287
168 A2 0 - 2.82587
169 B1 0 - 2.83005
170 A1 0 - 2.84303
171 A2 0 - 2.84558
172 B2 0 - 2.95402
173 B2 0 - 2.99148
174 A2 0 - 3.03665
175 A1 0 - 3.07895
176 B1 0 - 3.09404
177 B1 0 - 3.11643
178 A1 0 - 3.16179
179 B2 0 - 3.20092
180 B2 0 - 3.24428
181 A1 0 - 3.25493
182 A2 0 - 3.2729
183 B1 0 - 3.27806
184 A2 0 - 3.28389
185 B2 0 - 3.34359
186 A1 0 - 3.35959
187 B1 0 - 3.3729
188 A1 0 - 3.39474
189 B2 0 - 3.43245
190 A1 0 - 3.43582
191 A1 0 - 3.49259
192 B2 0 - 3.5558
193 A2 0 - 3.55644
194 B1 0 - 3.56971
195 A1 0 - 3.58201
196 B1 0 - 3.58638
197 A2 0 - 3.58828
198 B1 0 - 3.64721
199 B2 0 - 3.72612
200 A2 0 - 3.73612
201 A1 0 - 3.7463
202 B2 0 - 3.78524
203 A1 0 - 3.807
204 A1 0 - 3.86864
205 B2 0 - 3.87463
206 A1 0 - 3.90701
207 B2 0 - 3.91889
208 A1 0 - 3.94509
209 B2 0 - 3.98787
210 A1 0 - 4.07212
211 A1 0 - 4.43106
212 B2 0 - 4.50819
213 A1 0 - 4.61467
214 A1 0 - 4.76703
215 B2 0 - 4.81264
216 B2 0 - 5.27382
217 A1 0 - 9.88485
218 A1 0 - 23.58269
219 B2 0 - 23.97892
220 A1 0 - 23.98277
221 A1 0 - 24.04202
222 B2 0 - 24.04588
223 A1 0 - 24.10831
224 B1 0 - 25.87315
225 B2 0 - 26.24417
226 A1 0 - 27.31994
227 A1 0 - 215.88394
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.22666  
2 C -0.18685  
3 C -0.20812  
4 C -0.18685  
5 C -0.22666  
6 C -0.03972  
7 Cl 0.00193  
8 H 0.22226  
9 H 0.20981  
10 H 0.20881  
11 H 0.20981  
12 H 0.22226  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998947842 - -10.040129507
2 C1 Val(2S) 0.946425488 - -0.174119912
3 C1 Ryd(4S) 0.001699402 - 1.048653975
4 C1 Ryd(3S) 0.000283129 - 0.672031553
5 C1 Ryd(5S) 0.000006856 - 21.858491498
6 C1 Val(2p) 1.001252187 - -0.123634635
7 C1 Ryd(4p) 0.001186216 - 0.491397811
8 C1 Ryd(3p) 0.000442790 - 0.293593641
9 C1 Ryd(5p) 0.000019849 - 2.772426470
10 C1 Val(2p) 1.157230255 - -0.085475708
11 C1 Ryd(4p) 0.005306891 - 0.960901552
12 C1 Ryd(3p) 0.000300216 - 0.388169054
13 C1 Ryd(5p) 0.000077469 - 3.409479757
14 C1 Val(2p) 1.101195756 - -0.074509670
15 C1 Ryd(4p) 0.006205557 - 0.904043865
16 C1 Ryd(3p) 0.000381163 - 0.448233211
17 C1 Ryd(5p) 0.000209622 - 3.411405552
18 C1 Ryd(3d) 0.000431639 - 1.448562194
19 C1 Ryd(4d) 0.000066375 - 2.860402506
20 C1 Ryd(3d) 0.000238882 - 1.494170075
21 C1 Ryd(4d) 0.000122573 - 2.892639875
22 C1 Ryd(3d) 0.000912015 - 2.137612045
23 C1 Ryd(4d) 0.000792789 - 3.454124632
24 C1 Ryd(3d) 0.001329606 - 1.807627623
25 C1 Ryd(4d) 0.000128677 - 3.222228316
26 C1 Ryd(3d) 0.001366290 - 2.210845743
27 C1 Ryd(4d) 0.000098110 - 3.407426203
28 C2 Cor(1S) 1.999148566 - -10.044501612
29 C2 Val(2S) 0.949978861 - -0.179625195
30 C2 Ryd(4S) 0.001314985 - 1.118905674
31 C2 Ryd(3S) 0.000098794 - 0.809730806
32 C2 Ryd(5S) 0.000005467 - 21.416480451
33 C2 Val(2p) 0.989188521 - -0.121997460
34 C2 Ryd(4p) 0.000900269 - 0.516478274
35 C2 Ryd(3p) 0.000339707 - 0.310726186
36 C2 Ryd(5p) 0.000016066 - 2.722201215
37 C2 Val(2p) 1.148256605 - -0.068056274
38 C2 Ryd(4p) 0.006369992 - 1.019192016
39 C2 Ryd(3p) 0.000289144 - 0.366714842
40 C2 Ryd(5p) 0.000111452 - 3.411195073
41 C2 Val(2p) 1.080265252 - -0.062148654
42 C2 Ryd(4p) 0.004957512 - 0.892482741
43 C2 Ryd(3p) 0.000405933 - 0.433171719
44 C2 Ryd(5p) 0.000187421 - 3.390827419
45 C2 Ryd(3d) 0.000298320 - 1.317132156
46 C2 Ryd(4d) 0.000074136 - 2.987378236
47 C2 Ryd(3d) 0.000252521 - 1.381217063
48 C2 Ryd(4d) 0.000118989 - 3.042726362
49 C2 Ryd(3d) 0.000792487 - 2.182170336
50 C2 Ryd(4d) 0.000751098 - 3.577527939
51 C2 Ryd(3d) 0.001197992 - 1.705743631
52 C2 Ryd(4d) 0.000233372 - 3.339025261
53 C2 Ryd(3d) 0.000911883 - 2.186409585
54 C2 Ryd(4d) 0.000389041 - 3.488037903
55 C3 Cor(1S) 1.999145214 - -10.040329824
56 C3 Val(2S) 0.950136982 - -0.177242416
57 C3 Ryd(3S) 0.001254511 - 1.037863928
58 C3 Ryd(4S) 0.000122414 - 1.254260197
59 C3 Ryd(5S) 0.000007403 - 21.203210868
60 C3 Val(2p) 1.002468796 - -0.120420071
61 C3 Ryd(4p) 0.001185008 - 0.509238992
62 C3 Ryd(3p) 0.000291504 - 0.307436880
63 C3 Ryd(5p) 0.000019680 - 2.732811753
64 C3 Val(2p) 1.062261269 - -0.062102262
65 C3 Ryd(4p) 0.004629379 - 0.787682972
66 C3 Ryd(3p) 0.000491887 - 0.540235190
67 C3 Ryd(5p) 0.000215515 - 3.307373786
68 C3 Val(2p) 1.173993058 - -0.067168242
69 C3 Ryd(4p) 0.006688757 - 1.088637717
70 C3 Ryd(3p) 0.000233571 - 0.422306977
71 C3 Ryd(5p) 0.000044162 - 3.391204594
72 C3 Ryd(3d) 0.000150859 - 1.473854222
73 C3 Ryd(4d) 0.000144817 - 2.993885902
74 C3 Ryd(3d) 0.000350437 - 1.367169323
75 C3 Ryd(4d) 0.000037359 - 2.892937786
76 C3 Ryd(3d) 0.000786364 - 2.061869856
77 C3 Ryd(4d) 0.000417041 - 3.462368946
78 C3 Ryd(3d) 0.001402922 - 2.237591724
79 C3 Ryd(4d) 0.000196573 - 3.334700326
80 C3 Ryd(3d) 0.000736530 - 1.889610536
81 C3 Ryd(4d) 0.000709444 - 3.434364777
82 C4 Cor(1S) 1.999148566 - -10.044501612
83 C4 Val(2S) 0.949978861 - -0.179625195
84 C4 Ryd(4S) 0.001314985 - 1.118905663
85 C4 Ryd(3S) 0.000098794 - 0.809730626
86 C4 Ryd(5S) 0.000005467 - 21.416480642
87 C4 Val(2p) 0.989188521 - -0.121997460
88 C4 Ryd(4p) 0.000900269 - 0.516478274
89 C4 Ryd(3p) 0.000339707 - 0.310726185
90 C4 Ryd(5p) 0.000016066 - 2.722201215
91 C4 Val(2p) 1.148256605 - -0.068056274
92 C4 Ryd(4p) 0.006369992 - 1.019192016
93 C4 Ryd(3p) 0.000289144 - 0.366714842
94 C4 Ryd(5p) 0.000111452 - 3.411195073
95 C4 Val(2p) 1.080265252 - -0.062148654
96 C4 Ryd(4p) 0.004957512 - 0.892482741
97 C4 Ryd(3p) 0.000405933 - 0.433171720
98 C4 Ryd(5p) 0.000187421 - 3.390827418
99 C4 Ryd(3d) 0.000298320 - 1.317132156
100 C4 Ryd(4d) 0.000074136 - 2.987378236
101 C4 Ryd(3d) 0.000252521 - 1.381217063
102 C4 Ryd(4d) 0.000118989 - 3.042726362
103 C4 Ryd(3d) 0.000792487 - 2.182170336
104 C4 Ryd(4d) 0.000751098 - 3.577527939
105 C4 Ryd(3d) 0.001197992 - 1.705743631
106 C4 Ryd(4d) 0.000233372 - 3.339025261
107 C4 Ryd(3d) 0.000911883 - 2.186409585
108 C4 Ryd(4d) 0.000389041 - 3.488037903
109 C5 Cor(1S) 1.998947842 - -10.040129507
110 C5 Val(2S) 0.946425488 - -0.174119912
111 C5 Ryd(4S) 0.001699402 - 1.048653950
112 C5 Ryd(3S) 0.000283129 - 0.672031399
113 C5 Ryd(5S) 0.000006856 - 21.858491676
114 C5 Val(2p) 1.001252187 - -0.123634635
115 C5 Ryd(4p) 0.001186216 - 0.491397811
116 C5 Ryd(3p) 0.000442790 - 0.293593641
117 C5 Ryd(5p) 0.000019849 - 2.772426470
118 C5 Val(2p) 1.157230255 - -0.085475708
119 C5 Ryd(4p) 0.005306891 - 0.960901552
120 C5 Ryd(3p) 0.000300216 - 0.388169053
121 C5 Ryd(5p) 0.000077469 - 3.409479758
122 C5 Val(2p) 1.101195756 - -0.074509670
123 C5 Ryd(4p) 0.006205557 - 0.904043865
124 C5 Ryd(3p) 0.000381163 - 0.448233210
125 C5 Ryd(5p) 0.000209622 - 3.411405553
126 C5 Ryd(3d) 0.000431639 - 1.448562194
127 C5 Ryd(4d) 0.000066375 - 2.860402506
128 C5 Ryd(3d) 0.000238882 - 1.494170075
129 C5 Ryd(4d) 0.000122573 - 2.892639875
130 C5 Ryd(3d) 0.000912015 - 2.137612045
131 C5 Ryd(4d) 0.000792789 - 3.454124632
132 C5 Ryd(3d) 0.001329606 - 1.807627623
133 C5 Ryd(4d) 0.000128677 - 3.222228316
134 C5 Ryd(3d) 0.001366290 - 2.210845743
135 C5 Ryd(4d) 0.000098110 - 3.407426203
136 C6 Cor(1S) 1.998544399 - -10.111811713
137 C6 Val(2S) 0.931012062 - -0.221955650
138 C6 Ryd(4S) 0.000874886 - 1.082153101
139 C6 Ryd(3S) 0.000239890 - 0.641737915
140 C6 Ryd(5S) 0.000010014 - 22.281797719
141 C6 Val(2p) 1.065936233 - -0.150186014
142 C6 Ryd(4p) 0.001083165 - 0.547709599
143 C6 Ryd(3p) 0.000449386 - 0.296312872
144 C6 Ryd(5p) 0.000016331 - 2.754059403
145 C6 Val(2p) 1.097086601 - -0.090435771
146 C6 Ryd(4p) 0.005791052 - 0.792750549
147 C6 Ryd(3p) 0.000224271 - 0.428155251
148 C6 Ryd(5p) 0.000189664 - 3.620852464
149 C6 Val(2p) 0.919213348 - -0.160109148
150 C6 Ryd(4p) 0.007273389 - 0.910114481
151 C6 Ryd(3p) 0.000281862 - 0.482074874
152 C6 Ryd(5p) 0.000258232 - 3.339413118
153 C6 Ryd(3d) 0.000213668 - 1.116580661
154 C6 Ryd(4d) 0.000211221 - 3.322457700
155 C6 Ryd(3d) 0.002184787 - 0.961364177
156 C6 Ryd(4d) 0.000206440 - 3.312925258
157 C6 Ryd(3d) 0.001517512 - 1.725862093
158 C6 Ryd(4d) 0.000519612 - 3.708967783
159 C6 Ryd(3d) 0.001226197 - 1.876778008
160 C6 Ryd(4d) 0.000356168 - 3.526935487
161 C6 Ryd(3d) 0.004425046 - 1.416764012
162 C6 Ryd(4d) 0.000374003 - 3.694952243
163 Cl7 Cor(1S) 1.999999910 - -100.252631538
164 Cl7 Cor(2S) 1.999699450 - -10.450688799
165 Cl7 Val(3S) 1.835821320 - -1.001899184
166 Cl7 Ryd(5S) 0.001904151 - 1.032397385
167 Cl7 Ryd(4S) 0.000087480 - 0.893243232
168 Cl7 Ryd(6S) 0.000001460 - 17.608465636
169 Cl7 Ryd(7S) 0.000000002 - 207.679420687
170 Cl7 Cor(2p) 1.999993324 - -7.219877459
171 Cl7 Val(3p) 1.928770223 - -0.321455122
172 Cl7 Ryd(4p) 0.001796435 - 0.449925784
173 Cl7 Ryd(5p) 0.000106566 - 0.963347825
174 Cl7 Ryd(6p) 0.000002608 - 3.776768124
175 Cl7 Ryd(7p) 0.000000822 - 23.537925478
176 Cl7 Cor(2p) 1.999992252 - -7.219523879
177 Cl7 Val(3p) 1.971335395 - -0.322543488
178 Cl7 Ryd(4p) 0.002105854 - 0.467157809
179 Cl7 Ryd(5p) 0.000102263 - 1.080477676
180 Cl7 Ryd(6p) 0.000009532 - 4.071947303
181 Cl7 Ryd(7p) 0.000001993 - 23.482056872
182 Cl7 Cor(2p) 1.999913717 - -7.227407332
183 Cl7 Val(3p) 1.244165549 - -0.272647257
184 Cl7 Ryd(4p) 0.003494866 - 0.438678292
185 Cl7 Ryd(5p) 0.000146787 - 1.081242164
186 Cl7 Ryd(6p) 0.000007579 - 5.416777163
187 Cl7 Ryd(7p) 0.000001923 - 23.049910679
188 Cl7 Ryd(3d) 0.000075283 - 0.720767512
189 Cl7 Ryd(4d) 0.000015187 - 2.178386944
190 Cl7 Ryd(3d) 0.003279412 - 0.889033204
191 Cl7 Ryd(4d) 0.000052869 - 2.414694691
192 Cl7 Ryd(3d) 0.001073922 - 1.155352412
193 Cl7 Ryd(4d) 0.000013767 - 2.583871750
194 Cl7 Ryd(3d) 0.000091082 - 0.767377376
195 Cl7 Ryd(4d) 0.000020470 - 2.270748167
196 Cl7 Ryd(3d) 0.003919336 - 1.718697694
197 Cl7 Ryd(4d) 0.000067960 - 2.780410844
198 H8 Val(1S) 0.776045042 - 0.039112396
199 H8 Ryd(2S) 0.000829208 - 1.071564991
200 H8 Ryd(3S) 0.000186970 - 1.908793072
201 H8 Ryd(2p) 0.000223981 - 1.910189024
202 H8 Ryd(2p) 0.000312865 - 2.814732048
203 H8 Ryd(2p) 0.000146290 - 2.621746291
204 H9 Val(1S) 0.788811800 - 0.037495714
205 H9 Ryd(2S) 0.000545576 - 0.985057891
206 H9 Ryd(3S) 0.000155010 - 2.019078042
207 H9 Ryd(2p) 0.000201646 - 1.903416239
208 H9 Ryd(2p) 0.000331548 - 2.787132990
209 H9 Ryd(2p) 0.000146816 - 2.621278368
210 H10 Val(1S) 0.789888079 - 0.039371044
211 H10 Ryd(2S) 0.000471242 - 1.023926571
212 H10 Ryd(3S) 0.000153919 - 2.009013441
213 H10 Ryd(2p) 0.000208241 - 1.909382848
214 H10 Ryd(2p) 0.000055466 - 2.540297929
215 H10 Ryd(2p) 0.000413840 - 2.877936611
216 H11 Val(1S) 0.788811800 - 0.037495714
217 H11 Ryd(2S) 0.000545576 - 0.985057891
218 H11 Ryd(3S) 0.000155010 - 2.019078042
219 H11 Ryd(2p) 0.000201646 - 1.903416239
220 H11 Ryd(2p) 0.000331548 - 2.787132990
221 H11 Ryd(2p) 0.000146816 - 2.621278368
222 H12 Val(1S) 0.776045042 - 0.039112396
223 H12 Ryd(2S) 0.000829208 - 1.071564990
224 H12 Ryd(3S) 0.000186970 - 1.908793073
225 H12 Ryd(2p) 0.000223981 - 1.910189024
226 H12 Ryd(2p) 0.000312865 - 2.814732048
227 H12 Ryd(2p) 0.000146290 - 2.621746291

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(35.78%)p1.79(64.08%)d0.00(0.14%) 1.004465690 - -0.080607220
2 BD(1)C2(C1) 2s(35.49%)p1.81(64.40%)d0.00(0.11%) 0.983527100 - -0.072520344
3 BD(1)C1(C6) 1s(35.11%)p1.84(64.76%)d0.00(0.12%) 0.992672061 - -0.081992638
4 BD(1)C6(C1) 6s(38.82%)p1.57(61.10%)d0.00(0.08%) 1.014453232 - -0.102369611
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.002098423 - -0.123515236
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.066711155 - -0.150089963
7 BD(1)C1(H12) 1s(28.98%)p2.45(70.97%)d0.00(0.05%) 1.215252938 - -0.151872100
8 BD(1)H12(C1) 12s(99.96%)p0.00(0.04%) 0.776377608 - 0.041473049
9 BD(1)C2(C3) 2s(36.03%)p1.77(63.85%)d0.00(0.12%) 0.999422313 - -0.076052023
10 BD(1)C3(C2) 3s(35.62%)p1.80(64.27%)d0.00(0.12%) 0.995567661 - -0.073287097
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.990011123 - -0.122523657
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.003373913 - -0.121301951
13 BD(1)C2(H11) 2s(28.36%)p2.52(71.60%)d0.00(0.05%) 1.202929018 - -0.143216368
14 BD(1)H11(C2) 11s(99.96%)p0.00(0.04%) 0.789175263 - 0.039502527
15 BD(1)C3(C4) 3s(35.62%)p1.80(64.27%)d0.00(0.12%) 0.995567661 - -0.073287097
16 BD(1)C4(C3) 4s(36.03%)p1.77(63.85%)d0.00(0.12%) 0.999422313 - -0.076052023
17 BD(1)C3(H10) 3s(28.64%)p2.49(71.31%)d0.00(0.04%) 1.202803375 - -0.141293677
18 BD(1)H10(C3) 10s(99.96%)p0.00(0.04%) 0.790248660 - 0.041372369
19 BD(1)C4(C5) 4s(35.49%)p1.81(64.40%)d0.00(0.11%) 0.983527100 - -0.072520344
20 BD(1)C5(C4) 5s(35.78%)p1.79(64.08%)d0.00(0.14%) 1.004465690 - -0.080607220
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.990033844 - -0.122787607
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.002191862 - -0.124629376
23 BD(1)C4(H9) 4s(28.36%)p2.52(71.60%)d0.00(0.05%) 1.202929018 - -0.143216368
24 BD(1)H9(C4) 9s(99.96%)p0.00(0.04%) 0.789175263 - 0.039502527
25 BD(1)C5(C6) 5s(35.11%)p1.84(64.76%)d0.00(0.12%) 0.992672061 - -0.081992638
26 BD(1)C6(C5) 6s(38.82%)p1.57(61.10%)d0.00(0.08%) 1.014453232 - -0.102369611
27 BD(1)C5(H8) 5s(28.98%)p2.45(70.97%)d0.00(0.05%) 1.215252938 - -0.151872100
28 BD(1)H8(C5) 8s(99.96%)p0.00(0.04%) 0.776377608 - 0.041473049
29 BD(1)C6(Cl7) 6s(22.06%)p3.51(77.49%)d0.02(0.45%) 0.925414950 - -0.256603537
30 BD(1)Cl7(C6) 7s(17.60%)p4.66(82.07%)d0.02(0.33%) 1.096616090 - -0.321373535
31 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998949927 - -10.040662398
32 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999151266 - -10.044703333
33 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999147904 - -10.040583626
34 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999151266 - -10.044703333
35 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998949927 - -10.040662398
36 CR(1)C6 s(100.00%) 1.998548100 - -10.111790526
37 CR(1)Cl7 s(100.00%) 1.999999910 - -100.252637969
38 CR(2)Cl7 s(100.00%)p0.00(0.00%) 1.999698040 - -10.451410709
39 CR(3)Cl7 s(0.00%)p1.00(100.00%) 1.999993303 - -7.219858683
40 CR(4)Cl7 s(0.00%)p1.00(100.00%) 1.999992225 - -7.219544826
41 CR(5)Cl7 s(0.00%)p1.00(100.00%) 1.999913550 - -7.227346961
42 LP(1)Cl7 s(82.52%)p0.21(17.47%)d0.00(0.01%) 1.991982557 - -0.933376466
43 LP(2)Cl7 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.972030010 - -0.322615247
44 LP(3)Cl7 s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.929557472 - -0.321617852
45 RY*(1)C1 s(0.62%)p99.99(90.76%)d13.85(8.62%) 0.006137898 - 1.172417654
46 RY*(2)C1 s(1.49%)p65.17(96.91%)d1.08(1.61%) 0.002895443 - 1.029770187
47 RY*(3)C1 s(0.00%)p1.00(80.19%)d0.25(19.81%) 0.001079512 - 0.653330684
48 RY*(4)C1 s(70.64%)p0.21(14.78%)d0.21(14.58%) 0.001044700 - 1.209540304
49 RY*(5)C1 s(13.12%)p0.86(11.23%)d5.77(75.65%) 0.000822470 - 1.547410410
50 RY*(6)C1 s(0.00%)p1.00(13.11%)d6.63(86.89%) 0.000366222 - 2.250616592
51 RY*(7)C1 s(36.77%)p1.15(42.43%)d0.57(20.80%) 0.000306903 - 1.950508662
52 RY*(8)C1 s(0.00%)p1.00(48.73%)d1.05(51.27%) 0.000216354 - 1.277007992
53 RY*(9)C1 s(5.43%)p14.23(77.27%)d3.19(17.30%) 0.000155915 - 1.348204496
54 RY*(10)C1 s(14.85%)p2.23(33.08%)d3.51(52.07%) 0.000081729 - 2.110073009
55 RY*(11)C1 s(11.71%)p5.82(68.18%)d1.72(20.11%) 0.000043601 - 2.214610140
56 RY*(12)C1 s(12.49%)p1.34(16.76%)d5.67(70.75%) 0.000043676 - 2.435518482
57 RY*(13)C1 s(25.53%)p0.77(19.57%)d2.15(54.90%) 0.000010004 - 2.262388862
58 RY*(14)C1 s(0.00%)p1.00(7.59%)d12.17(92.41%) 0.000000000 - 2.971403981
59 RY*(15)C1 s(0.00%)p1.00(98.75%)d0.01(1.25%) 0.000000000 - 2.807476936
60 RY*(16)C1 s(0.00%)p1.00(6.66%)d14.02(93.34%) 0.000000000 - 1.426096737
61 RY*(17)C1 s(90.27%)p0.08(7.17%)d0.03(2.56%) 0.000000479 - 19.628713139
62 RY*(18)C1 s(0.00%)p1.00(45.02%)d1.22(54.98%) 0.000000000 - 0.867140251
63 RY*(19)C1 s(2.76%)p24.37(67.23%)d10.88(30.01%) 0.000002430 - 2.875345352
64 RY*(20)C1 s(4.79%)p0.10(0.46%)d19.80(94.75%) 0.000004028 - 3.393251205
65 RY*(21)C1 s(9.49%)p5.23(49.67%)d4.30(40.84%) 0.000003696 - 2.712593847
66 RY*(22)C1 s(0.17%)p27.99(4.69%)d99.99(95.14%) 0.000003542 - 3.431828390
67 RY*(1)C2 s(0.41%)p99.99(89.01%)d25.82(10.58%) 0.006470329 - 1.244657266
68 RY*(2)C2 s(0.13%)p99.99(99.13%)d5.93(0.75%) 0.002245322 - 1.394272515
69 RY*(3)C2 s(0.00%)p1.00(70.77%)d0.41(29.23%) 0.000770487 - 0.616359862
70 RY*(4)C2 s(46.07%)p0.32(14.85%)d0.85(39.08%) 0.000737429 - 1.603515287
71 RY*(5)C2 s(12.20%)p2.93(35.77%)d4.27(52.03%) 0.000633504 - 1.658762905
72 RY*(6)C2 s(0.00%)p1.00(3.14%)d30.84(96.86%) 0.000386829 - 2.651046722
73 RY*(7)C2 s(45.44%)p0.12(5.31%)d1.08(49.25%) 0.000219316 - 1.724118573
74 RY*(8)C2 s(10.18%)p1.27(12.98%)d7.54(76.84%) 0.000135885 - 1.751812235
75 RY*(9)C2 s(9.05%)p9.70(87.75%)d0.35(3.20%) 0.000069601 - 2.224993117
76 RY*(10)C2 s(29.48%)p1.33(39.22%)d1.06(31.30%) 0.000050042 - 1.820180625
77 RY*(11)C2 s(18.34%)p3.12(57.21%)d1.33(24.46%) 0.000046056 - 3.703068582
78 RY*(12)C2 s(9.74%)p0.44(4.27%)d8.83(85.99%) 0.000011312 - 3.183990688
79 RY*(13)C2 s(0.00%)p1.00(21.53%)d3.64(78.47%) 0.000007579 - 0.940992902
80 RY*(14)C2 s(7.83%)p2.43(19.04%)d9.35(73.13%) 0.000013486 - 2.921432744
81 RY*(15)C2 s(0.00%)p1.00(99.63%)d0.00(0.37%) 0.000000180 - 2.771360213
82 RY*(16)C2 s(0.00%)p1.00(2.92%)d33.20(97.08%) 0.000005554 - 2.124267270
83 RY*(17)C2 s(8.83%)p6.70(59.14%)d3.63(32.03%) 0.000000162 - 1.738114543
84 RY*(18)C2 s(91.27%)p0.09(8.19%)d0.01(0.55%) 0.000001418 - 19.721263625
85 RY*(19)C2 s(0.00%)p1.00(97.71%)d0.02(2.29%) 0.000004326 - 0.417624663
86 RY*(20)C2 s(0.37%)p99.99(45.77%)d99.99(53.85%) 0.000002053 - 2.270198796
87 RY*(21)C2 s(0.00%)p1.00(4.33%)d22.08(95.67%) 0.000002452 - 2.756734055
88 RY*(22)C2 s(10.80%)p2.09(22.52%)d6.18(66.69%) 0.000000244 - 2.359394226
89 RY*(1)C3 s(1.17%)p76.81(90.04%)d7.49(8.78%) 0.006192547 - 1.275130552
90 RY*(2)C3 s(0.00%)p1.00(99.15%)d0.01(0.85%) 0.002255021 - 1.410099858
91 RY*(3)C3 s(0.00%)p1.00(79.80%)d0.25(20.20%) 0.000926912 - 0.447438928
92 RY*(4)C3 s(0.00%)p1.00(50.44%)d0.98(49.56%) 0.000717513 - 1.307602312
93 RY*(5)C3 s(42.33%)p0.05(2.01%)d1.31(55.66%) 0.000691579 - 1.911844904
94 RY*(6)C3 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000345464 - 3.094484212
95 RY*(7)C3 s(67.40%)p0.12(8.20%)d0.36(24.39%) 0.000230509 - 1.801617925
96 RY*(8)C3 s(32.94%)p0.10(3.35%)d1.93(63.72%) 0.000127384 - 1.500782003
97 RY*(9)C3 s(0.00%)p1.00(78.74%)d0.27(21.26%) 0.000082661 - 2.352727110
98 RY*(10)C3 s(19.77%)p2.83(55.86%)d1.23(24.36%) 0.000051777 - 2.199438263
99 RY*(11)C3 s(8.54%)p4.32(36.88%)d6.39(54.57%) 0.000014792 - 1.693299963
100 RY*(12)C3 s(0.00%)p1.00(11.04%)d8.06(88.96%) 0.000016541 - 3.097413540
101 RY*(13)C3 s(0.00%)p1.00(99.41%)d0.01(0.59%) 0.000001832 - 0.369053810
102 RY*(14)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.364989556
103 RY*(15)C3 s(0.00%)p1.00(18.87%)d4.30(81.13%) 0.000000269 - 1.257382725
104 RY*(16)C3 s(0.00%)p1.00(2.03%)d48.14(97.97%) 0.000000013 - 2.975671035
105 RY*(17)C3 s(0.00%)p1.00(60.71%)d0.65(39.29%) 0.000000741 - 1.975302299
106 RY*(18)C3 s(0.00%)p1.00(99.67%)d0.00(0.33%) 0.000000055 - 2.769196470
107 RY*(19)C3 s(93.97%)p0.04(3.41%)d0.03(2.62%) 0.000001608 - 19.863154057
108 RY*(20)C3 s(16.43%)p0.32(5.27%)d4.77(78.31%) 0.000000688 - 2.850994818
109 RY*(21)C3 s(7.68%)p11.08(85.07%)d0.94(7.25%) 0.000001824 - 2.715485429
110 RY*(22)C3 s(9.89%)p1.01(9.99%)d8.10(80.12%) 0.000001207 - 3.479998112
111 RY*(1)C4 s(0.41%)p99.99(89.01%)d25.82(10.58%) 0.006470329 - 1.244657266
112 RY*(2)C4 s(0.13%)p99.99(99.13%)d5.93(0.75%) 0.002245322 - 1.394272514
113 RY*(3)C4 s(46.07%)p0.32(14.85%)d0.85(39.08%) 0.000737429 - 1.603515307
114 RY*(4)C4 s(0.00%)p1.00(72.66%)d0.38(27.34%) 0.000727099 - 0.498185699
115 RY*(5)C4 s(12.20%)p2.93(35.77%)d4.27(52.03%) 0.000633504 - 1.658762843
116 RY*(6)C4 s(0.00%)p1.00(1.38%)d71.46(98.62%) 0.000407446 - 2.772015341
117 RY*(7)C4 s(45.44%)p0.12(5.31%)d1.08(49.25%) 0.000219316 - 1.724118392
118 RY*(8)C4 s(10.18%)p1.27(12.98%)d7.54(76.84%) 0.000135885 - 1.751812265
119 RY*(9)C4 s(9.05%)p9.70(87.75%)d0.35(3.20%) 0.000069601 - 2.224992817
120 RY*(10)C4 s(29.50%)p1.33(39.20%)d1.06(31.30%) 0.000050042 - 1.820032995
121 RY*(11)C4 s(18.32%)p3.12(57.22%)d1.33(24.46%) 0.000046057 - 3.703216731
122 RY*(12)C4 s(9.70%)p0.44(4.28%)d8.86(86.01%) 0.000011325 - 3.173274846
123 RY*(13)C4 s(0.00%)p1.00(21.30%)d3.69(78.70%) 0.000007596 - 0.952121829
124 RY*(14)C4 s(7.86%)p2.42(19.01%)d9.30(73.13%) 0.000013480 - 2.924137698
125 RY*(15)C4 s(0.00%)p1.00(99.65%)d0.00(0.35%) 0.000000128 - 2.774704225
126 RY*(16)C4 s(0.00%)p1.00(2.66%)d36.53(97.34%) 0.000004896 - 2.130791339
127 RY*(17)C4 s(8.82%)p6.70(59.13%)d3.63(32.05%) 0.000000163 - 1.736475370
128 RY*(18)C4 s(91.27%)p0.09(8.19%)d0.01(0.54%) 0.000001403 - 19.730773607
129 RY*(19)C4 s(0.00%)p1.00(97.72%)d0.02(2.28%) 0.000004881 - 0.418106842
130 RY*(20)C4 s(0.38%)p99.99(45.81%)d99.99(53.82%) 0.000002061 - 2.270225385
131 RY*(21)C4 s(0.00%)p1.00(4.66%)d20.45(95.34%) 0.000002639 - 2.732724363
132 RY*(22)C4 s(10.80%)p2.08(22.51%)d6.17(66.69%) 0.000000244 - 2.359507692
133 RY*(1)C5 s(0.62%)p99.99(90.76%)d13.85(8.62%) 0.006137898 - 1.172417655
134 RY*(2)C5 s(1.49%)p65.17(96.91%)d1.08(1.61%) 0.002895443 - 1.029770187
135 RY*(3)C5 s(70.64%)p0.21(14.78%)d0.21(14.58%) 0.001044700 - 1.209540305
136 RY*(4)C5 s(0.00%)p1.00(81.83%)d0.22(18.17%) 0.000971491 - 0.540959560
137 RY*(5)C5 s(13.12%)p0.86(11.23%)d5.77(75.65%) 0.000822470 - 1.547410289
138 RY*(6)C5 s(0.00%)p1.00(7.95%)d11.58(92.05%) 0.000373298 - 2.562579987
139 RY*(7)C5 s(36.77%)p1.15(42.43%)d0.57(20.80%) 0.000306903 - 1.950507945
140 RY*(8)C5 s(0.00%)p1.00(52.23%)d0.91(47.77%) 0.000223861 - 1.078528108
141 RY*(9)C5 s(5.43%)p14.23(77.27%)d3.19(17.30%) 0.000155915 - 1.348204591
142 RY*(10)C5 s(14.85%)p2.23(33.08%)d3.51(52.07%) 0.000081729 - 2.110072715
143 RY*(11)C5 s(11.71%)p5.82(68.18%)d1.72(20.11%) 0.000043601 - 2.214326184
144 RY*(12)C5 s(12.49%)p1.34(16.76%)d5.66(70.74%) 0.000043677 - 2.435803238
145 RY*(13)C5 s(25.48%)p0.77(19.59%)d2.16(54.93%) 0.000010007 - 2.249857461
146 RY*(14)C5 s(0.00%)p1.00(7.83%)d11.77(92.17%) 0.000000000 - 2.946886479
147 RY*(15)C5 s(0.00%)p1.00(98.79%)d0.01(1.21%) 0.000000000 - 2.808396245
148 RY*(16)C5 s(0.00%)p1.00(6.41%)d14.59(93.59%) 0.000000000 - 1.450972064
149 RY*(17)C5 s(90.32%)p0.08(7.14%)d0.03(2.54%) 0.000000475 - 19.641394767
150 RY*(18)C5 s(0.00%)p1.00(44.99%)d1.22(55.01%) 0.000000000 - 0.865864869
151 RY*(19)C5 s(2.76%)p24.37(67.23%)d10.88(30.01%) 0.000002430 - 2.875348659
152 RY*(20)C5 s(4.78%)p0.10(0.46%)d19.82(94.76%) 0.000004028 - 3.393475614
153 RY*(21)C5 s(9.49%)p5.23(49.68%)d4.30(40.83%) 0.000003697 - 2.712032443
154 RY*(22)C5 s(0.17%)p27.98(4.69%)d99.99(95.14%) 0.000003544 - 3.432012087
155 RY*(1)C6 s(0.68%)p99.99(93.35%)d8.78(5.97%) 0.007171347 - 0.992737136
156 RY*(2)C6 s(0.00%)p1.00(89.11%)d0.12(10.89%) 0.006292685 - 0.800667982
157 RY*(3)C6 s(0.00%)p1.00(30.34%)d2.30(69.66%) 0.002962126 - 0.846603371
158 RY*(4)C6 s(52.10%)p0.07(3.86%)d0.85(44.04%) 0.000892311 - 0.809867159
159 RY*(5)C6 s(0.00%)p1.00(17.53%)d4.70(82.47%) 0.000833436 - 1.928235966
160 RY*(6)C6 s(6.93%)p1.50(10.39%)d11.92(82.67%) 0.000570222 - 2.384964727
161 RY*(7)C6 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000496339 - 2.569241998
162 RY*(8)C6 s(0.00%)p1.00(58.03%)d0.72(41.97%) 0.000393601 - 2.029020602
163 RY*(9)C6 s(45.50%)p0.03(1.52%)d1.16(52.98%) 0.000147833 - 1.562301162
164 RY*(10)C6 s(0.00%)p1.00(80.33%)d0.24(19.67%) 0.000128637 - 0.789792892
165 RY*(11)C6 s(26.29%)p1.05(27.53%)d1.76(46.17%) 0.000101367 - 4.344831505
166 RY*(12)C6 s(2.57%)p33.69(86.60%)d4.21(10.83%) 0.000047689 - 3.681517918
167 RY*(13)C6 s(65.21%)p0.25(16.21%)d0.28(18.58%) 0.000051074 - 0.932117783
168 RY*(14)C6 s(0.00%)p1.00(92.18%)d0.08(7.82%) 0.000035117 - 3.128718886
169 RY*(15)C6 s(5.40%)p0.42(2.28%)d17.09(92.31%) 0.000002816 - 3.298672023
170 RY*(16)C6 s(0.00%)p1.00(7.82%)d11.79(92.18%) 0.000000157 - 2.894457162
171 RY*(17)C6 s(0.00%)p1.00(97.48%)d0.03(2.52%) 0.000000083 - 2.659898777
172 RY*(18)C6 s(0.00%)p1.00(43.20%)d1.31(56.80%) 0.000005803 - 2.381270679
173 RY*(19)C6 s(4.37%)p12.33(53.82%)d9.58(41.82%) 0.000003155 - 1.854774752
174 RY*(20)C6 s(91.24%)p0.05(4.68%)d0.04(4.08%) 0.000000239 - 19.388431822
175 RY*(21)C6 s(0.00%)p1.00(84.03%)d0.19(15.97%) 0.000002735 - 0.683712561
176 RY*(22)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.867606857
177 RY*(1)Cl7 s(0.00%)p1.00(32.96%)d2.03(67.04%) 0.004446993 - 0.665314462
178 RY*(2)Cl7 s(0.00%)p1.00(65.59%)d0.52(34.41%) 0.002456582 - 0.661915812
179 RY*(3)Cl7 s(7.20%)p9.20(66.29%)d3.68(26.51%) 0.000830993 - 0.724106108
180 RY*(4)Cl7 s(60.65%)p0.11(6.51%)d0.54(32.84%) 0.000225462 - 0.780973911
181 RY*(5)Cl7 s(0.00%)p1.00(79.39%)d0.26(20.61%) 0.000142752 - 1.029749652
182 RY*(6)Cl7 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000090470 - 0.545529779
183 RY*(7)Cl7 s(20.02%)p2.01(40.16%)d1.99(39.81%) 0.000043402 - 1.750084412
184 RY*(8)Cl7 s(2.30%)p22.10(50.82%)d20.38(46.88%) 0.000021957 - 0.915302154
185 RY*(9)Cl7 s(70.22%)p0.21(15.08%)d0.21(14.70%) 0.000001275 - 1.330577923
186 RY*(10)Cl7 s(96.23%)p0.02(1.59%)d0.02(2.18%) 0.000000134 - 17.021038129
187 RY*(11)Cl7 s(0.00%)p1.00(98.83%)d0.01(1.17%) 0.000000966 - 4.667763169
188 RY*(12)Cl7 s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.000000216 - 23.154236358
189 RY*(13)Cl7 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000001 - 207.717689749
190 RY*(14)Cl7 s(0.00%)p1.00(66.74%)d0.50(33.26%) 0.000002707 - 0.642096105
191 RY*(15)Cl7 s(0.79%)p99.99(96.93%)d2.89(2.28%) 0.000004585 - 4.843870616
192 RY*(16)Cl7 s(0.28%)p99.99(98.39%)d4.69(1.33%) 0.000000258 - 23.548405856
193 RY*(17)Cl7 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000001197 - 0.951811161
194 RY*(18)Cl7 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.353624677
195 RY*(19)Cl7 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000044 - 3.770793679
196 RY*(20)Cl7 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.000000542 - 2.452772997
197 RY*(21)Cl7 s(0.00%)p1.00(51.55%)d0.94(48.45%) 0.000007678 - 0.840503517
198 RY*(22)Cl7 s(0.00%)p1.00(4.75%)d20.06(95.25%) 0.000004549 - 2.486788020
199 RY*(23)Cl7 s(38.81%)p0.48(18.44%)d1.10(42.74%) 0.000002971 - 1.069925333
200 RY*(24)Cl7 s(2.75%)p1.02(2.81%)d34.40(94.44%) 0.000001031 - 2.351904532
201 RY*(25)Cl7 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000001 - 23.549050657
202 RY*(26)Cl7 s(0.62%)p5.55(3.45%)d99.99(95.93%) 0.000000826 - 2.664362126
203 RY*(1)H8 s(99.18%)p0.01(0.82%) 0.000836312 - 1.120578656
204 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000223981 - 1.910189024
205 RY*(3)H8 s(89.25%)p0.12(10.75%) 0.000206582 - 2.134840574
206 RY*(4)H8 s(0.19%)p99.99(99.81%) 0.000066074 - 2.549720183
207 RY*(5)H8 s(11.41%)p7.76(88.59%) 0.000033798 - 2.609336336
208 RY*(1)H9 s(98.81%)p0.01(1.19%) 0.000551705 - 1.064516545
209 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000201646 - 1.903416239
210 RY*(3)H9 s(93.09%)p0.07(6.91%) 0.000164357 - 2.151481790
211 RY*(4)H9 s(1.11%)p89.07(98.89%) 0.000061600 - 2.535952441
212 RY*(5)H9 s(7.03%)p13.23(92.97%) 0.000037824 - 2.658589703
213 RY*(1)H10 s(97.58%)p0.02(2.42%) 0.000481853 - 1.152606118
214 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000208241 - 1.909382848
215 RY*(3)H10 s(93.93%)p0.06(6.07%) 0.000162886 - 2.142645507
216 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000055466 - 2.540297929
217 RY*(5)H10 s(8.53%)p10.73(91.47%) 0.000033681 - 2.613623672
218 RY*(1)H11 s(98.81%)p0.01(1.19%) 0.000551705 - 1.064516544
219 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000201646 - 1.903416239
220 RY*(3)H11 s(93.09%)p0.07(6.91%) 0.000164357 - 2.151481789
221 RY*(4)H11 s(1.11%)p89.07(98.89%) 0.000061600 - 2.535952441
222 RY*(5)H11 s(7.03%)p13.23(92.97%) 0.000037824 - 2.658589704
223 RY*(1)H12 s(99.18%)p0.01(0.82%) 0.000836312 - 1.120578656
224 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000223981 - 1.910189024
225 RY*(3)H12 s(89.25%)p0.12(10.75%) 0.000206582 - 2.134840573
226 RY*(4)H12 s(0.19%)p99.99(99.81%) 0.000066074 - 2.549720183
227 RY*(5)H12 s(11.41%)p7.76(88.59%) 0.000033798 - 2.609336337

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 681, 682 1.970981559 - -0.710234385
2 BD(1)C1-C6 683, 684 1.979049965 - -0.734940910
3 BD(2)C1-C6 685, 686 1.678641854 - -0.278409563
4 BD(1)C1-H12 687, 688 1.977817734 - -0.530695051
5 BD(1)C2-C3 689, 690 1.979139276 - -0.710714832
6 BD(2)C2-C3 691, 692 1.660520034 - -0.262761109
7 BD(1)C2-H11 693, 694 1.978641214 - -0.527406806
8 BD(1)C3-C4 695, 696 1.979139276 - -0.710714832
9 BD(1)C3-H10 697, 698 1.979252426 - -0.526205728
10 BD(1)C4-C5 699, 700 1.970981558 - -0.710234385
11 BD(2)C4-C5 701, 702 1.664783411 - -0.264459174
12 BD(1)C4-H9 703, 704 1.978641215 - -0.527406807
13 BD(1)C5-C6 705, 706 1.979049965 - -0.734940910
14 BD(1)C5-H8 707, 708 1.977817734 - -0.530695051
15 BD(1)C6-Cl7 709, 710 1.988067020 - -0.714999617
16 CR(1)C1 711 1.998949927 - -10.040662398
17 CR(1)C2 712 1.999151266 - -10.044703333
18 CR(1)C3 713 1.999147904 - -10.040583626
19 CR(1)C4 714 1.999151266 - -10.044703333
20 CR(1)C5 715 1.998949927 - -10.040662398
21 CR(1)C6 716 1.998548100 - -10.111790526
22 CR(1)Cl7 717 1.999999910 - -100.252637969
23 CR(2)Cl7 718 1.999698039 - -10.451410703
24 CR(3)Cl7 719 1.999993303 - -7.219858683
25 CR(4)Cl7 720 1.999992224 - -7.219544822
26 CR(5)Cl7 721 1.999913550 - -7.227346961
27 LP(1)Cl7 722 1.991982556 - -0.933376465
28 LP(2)Cl7 723 1.972030009 - -0.322615247
29 LP(3)Cl7 724 1.929557472 - -0.321617852
30 RY*(1)C1 725 0.006137898 - 1.172417654
31 RY*(2)C1 726 0.002895443 - 1.029770187
32 RY*(3)C1 727 0.001079512 - 0.653330684
33 RY*(4)C1 728 0.001044700 - 1.209540304
34 RY*(5)C1 729 0.000822470 - 1.547410410
35 RY*(6)C1 730 0.000366222 - 2.250616592
36 RY*(7)C1 731 0.000306903 - 1.950508662
37 RY*(8)C1 732 0.000216354 - 1.277007992
38 RY*(9)C1 733 0.000155915 - 1.348204496
39 RY*(10)C1 734 0.000081729 - 2.110073009
40 RY*(11)C1 735 0.000043601 - 2.214610140
41 RY*(12)C1 736 0.000043676 - 2.435518482
42 RY*(13)C1 737 0.000010004 - 2.262388862
43 RY*(14)C1 738 0.000000000 - 2.971403981
44 RY*(15)C1 739 0.000000000 - 2.807476936
45 RY*(16)C1 740 0.000000000 - 1.426096737
46 RY*(17)C1 741 0.000000479 - 19.628713139
47 RY*(18)C1 742 0.000000000 - 0.867140251
48 RY*(19)C1 743 0.000002430 - 2.875345352
49 RY*(20)C1 744 0.000004028 - 3.393251205
50 RY*(21)C1 745 0.000003696 - 2.712593847
51 RY*(22)C1 746 0.000003542 - 3.431828390
52 RY*(1)C2 747 0.006470329 - 1.244657266
53 RY*(2)C2 748 0.002245322 - 1.394272515
54 RY*(3)C2 749 0.000770487 - 0.616359862
55 RY*(4)C2 750 0.000737429 - 1.603515287
56 RY*(5)C2 751 0.000633504 - 1.658762905
57 RY*(6)C2 752 0.000386829 - 2.651046722
58 RY*(7)C2 753 0.000219316 - 1.724118573
59 RY*(8)C2 754 0.000135885 - 1.751812235
60 RY*(9)C2 755 0.000069601 - 2.224993117
61 RY*(10)C2 756 0.000050042 - 1.820180625
62 RY*(11)C2 757 0.000046056 - 3.703068582
63 RY*(12)C2 758 0.000011312 - 3.183990688
64 RY*(13)C2 759 0.000007579 - 0.940992902
65 RY*(14)C2 760 0.000013486 - 2.921432744
66 RY*(15)C2 761 0.000000180 - 2.771360213
67 RY*(16)C2 762 0.000005554 - 2.124267270
68 RY*(17)C2 763 0.000000162 - 1.738114543
69 RY*(18)C2 764 0.000001418 - 19.721263625
70 RY*(19)C2 765 0.000004326 - 0.417624663
71 RY*(20)C2 766 0.000002053 - 2.270198796
72 RY*(21)C2 767 0.000002452 - 2.756734055
73 RY*(22)C2 768 0.000000244 - 2.359394226
74 RY*(1)C3 769 0.006192547 - 1.275130552
75 RY*(2)C3 770 0.002255021 - 1.410099858
76 RY*(3)C3 771 0.000926912 - 0.447438928
77 RY*(4)C3 772 0.000717513 - 1.307602312
78 RY*(5)C3 773 0.000691579 - 1.911844904
79 RY*(6)C3 774 0.000345464 - 3.094484212
80 RY*(7)C3 775 0.000230509 - 1.801617925
81 RY*(8)C3 776 0.000127384 - 1.500782003
82 RY*(9)C3 777 0.000082661 - 2.352727110
83 RY*(10)C3 778 0.000051777 - 2.199438263
84 RY*(11)C3 779 0.000014792 - 1.693299963
85 RY*(12)C3 780 0.000016541 - 3.097413540
86 RY*(13)C3 781 0.000001832 - 0.369053810
87 RY*(14)C3 782 0.000000000 - 1.364989556
88 RY*(15)C3 783 0.000000269 - 1.257382725
89 RY*(16)C3 784 0.000000013 - 2.975671035
90 RY*(17)C3 785 0.000000741 - 1.975302299
91 RY*(18)C3 786 0.000000055 - 2.769196470
92 RY*(19)C3 787 0.000001608 - 19.863154057
93 RY*(20)C3 788 0.000000688 - 2.850994818
94 RY*(21)C3 789 0.000001824 - 2.715485429
95 RY*(22)C3 790 0.000001207 - 3.479998112
96 RY*(1)C4 791 0.006470329 - 1.244657266
97 RY*(2)C4 792 0.002245322 - 1.394272514
98 RY*(3)C4 793 0.000737429 - 1.603515307
99 RY*(4)C4 794 0.000727099 - 0.498185699
100 RY*(5)C4 795 0.000633504 - 1.658762843
101 RY*(6)C4 796 0.000407446 - 2.772015341
102 RY*(7)C4 797 0.000219316 - 1.724118392
103 RY*(8)C4 798 0.000135885 - 1.751812265
104 RY*(9)C4 799 0.000069601 - 2.224992817
105 RY*(10)C4 800 0.000050042 - 1.820032995
106 RY*(11)C4 801 0.000046057 - 3.703216731
107 RY*(12)C4 802 0.000011325 - 3.173274846
108 RY*(13)C4 803 0.000007596 - 0.952121829
109 RY*(14)C4 804 0.000013480 - 2.924137698
110 RY*(15)C4 805 0.000000128 - 2.774704225
111 RY*(16)C4 806 0.000004896 - 2.130791339
112 RY*(17)C4 807 0.000000163 - 1.736475370
113 RY*(18)C4 808 0.000001403 - 19.730773607
114 RY*(19)C4 809 0.000004881 - 0.418106842
115 RY*(20)C4 810 0.000002061 - 2.270225385
116 RY*(21)C4 811 0.000002639 - 2.732724363
117 RY*(22)C4 812 0.000000244 - 2.359507692
118 RY*(1)C5 813 0.006137898 - 1.172417655
119 RY*(2)C5 814 0.002895443 - 1.029770187
120 RY*(3)C5 815 0.001044700 - 1.209540305
121 RY*(4)C5 816 0.000971491 - 0.540959560
122 RY*(5)C5 817 0.000822470 - 1.547410289
123 RY*(6)C5 818 0.000373298 - 2.562579987
124 RY*(7)C5 819 0.000306903 - 1.950507945
125 RY*(8)C5 820 0.000223861 - 1.078528108
126 RY*(9)C5 821 0.000155915 - 1.348204591
127 RY*(10)C5 822 0.000081729 - 2.110072715
128 RY*(11)C5 823 0.000043601 - 2.214326184
129 RY*(12)C5 824 0.000043677 - 2.435803238
130 RY*(13)C5 825 0.000010007 - 2.249857461
131 RY*(14)C5 826 0.000000000 - 2.946886479
132 RY*(15)C5 827 0.000000000 - 2.808396245
133 RY*(16)C5 828 0.000000000 - 1.450972064
134 RY*(17)C5 829 0.000000475 - 19.641394767
135 RY*(18)C5 830 0.000000000 - 0.865864869
136 RY*(19)C5 831 0.000002430 - 2.875348659
137 RY*(20)C5 832 0.000004028 - 3.393475614
138 RY*(21)C5 833 0.000003697 - 2.712032443
139 RY*(22)C5 834 0.000003544 - 3.432012087
140 RY*(1)C6 835 0.007171347 - 0.992737136
141 RY*(2)C6 836 0.006292685 - 0.800667982
142 RY*(3)C6 837 0.002962126 - 0.846603371
143 RY*(4)C6 838 0.000892311 - 0.809867159
144 RY*(5)C6 839 0.000833436 - 1.928235966
145 RY*(6)C6 840 0.000570222 - 2.384964727
146 RY*(7)C6 841 0.000496339 - 2.569241998
147 RY*(8)C6 842 0.000393601 - 2.029020602
148 RY*(9)C6 843 0.000147833 - 1.562301162
149 RY*(10)C6 844 0.000128637 - 0.789792892
150 RY*(11)C6 845 0.000101367 - 4.344831505
151 RY*(12)C6 846 0.000047689 - 3.681517918
152 RY*(13)C6 847 0.000051074 - 0.932117783
153 RY*(14)C6 848 0.000035117 - 3.128718886
154 RY*(15)C6 849 0.000002816 - 3.298672023
155 RY*(16)C6 850 0.000000157 - 2.894457162
156 RY*(17)C6 851 0.000000083 - 2.659898777
157 RY*(18)C6 852 0.000005803 - 2.381270679
158 RY*(19)C6 853 0.000003155 - 1.854774752
159 RY*(20)C6 854 0.000000239 - 19.388431822
160 RY*(21)C6 855 0.000002735 - 0.683712561
161 RY*(22)C6 856 -0.000000000 - 1.867606857
162 RY*(1)Cl7 857 0.004446993 - 0.665314462
163 RY*(2)Cl7 858 0.002456582 - 0.661915812
164 RY*(3)Cl7 859 0.000830993 - 0.724106108
165 RY*(4)Cl7 860 0.000225462 - 0.780973911
166 RY*(5)Cl7 861 0.000142752 - 1.029749652
167 RY*(6)Cl7 862 0.000090470 - 0.545529779
168 RY*(7)Cl7 863 0.000043402 - 1.750084412
169 RY*(8)Cl7 864 0.000021957 - 0.915302154
170 RY*(9)Cl7 865 0.000001275 - 1.330577923
171 RY*(10)Cl7 866 0.000000134 - 17.021038129
172 RY*(11)Cl7 867 0.000000966 - 4.667763169
173 RY*(12)Cl7 868 0.000000216 - 23.154236358
174 RY*(13)Cl7 869 0.000000001 - 207.717689749
175 RY*(14)Cl7 870 0.000002707 - 0.642096105
176 RY*(15)Cl7 871 0.000004585 - 4.843870616
177 RY*(16)Cl7 872 0.000000258 - 23.548405856
178 RY*(17)Cl7 873 0.000001197 - 0.951811161
179 RY*(18)Cl7 874 -0.000000000 - 2.353624677
180 RY*(19)Cl7 875 0.000000044 - 3.770793679
181 RY*(20)Cl7 876 0.000000542 - 2.452772997
182 RY*(21)Cl7 877 0.000007678 - 0.840503517
183 RY*(22)Cl7 878 0.000004549 - 2.486788020
184 RY*(23)Cl7 879 0.000002971 - 1.069925333
185 RY*(24)Cl7 880 0.000001031 - 2.351904532
186 RY*(25)Cl7 881 0.000000001 - 23.549050657
187 RY*(26)Cl7 882 0.000000826 - 2.664362126
188 RY*(1)H8 883 0.000836312 - 1.120578656
189 RY*(2)H8 884 0.000223981 - 1.910189024
190 RY*(3)H8 885 0.000206582 - 2.134840574
191 RY*(4)H8 886 0.000066074 - 2.549720183
192 RY*(5)H8 887 0.000033798 - 2.609336336
193 RY*(1)H9 888 0.000551705 - 1.064516545
194 RY*(2)H9 889 0.000201646 - 1.903416239
195 RY*(3)H9 890 0.000164357 - 2.151481790
196 RY*(4)H9 891 0.000061600 - 2.535952441
197 RY*(5)H9 892 0.000037824 - 2.658589703
198 RY*(1)H10 893 0.000481853 - 1.152606118
199 RY*(2)H10 894 0.000208241 - 1.909382848
200 RY*(3)H10 895 0.000162886 - 2.142645507
201 RY*(4)H10 896 0.000055466 - 2.540297929
202 RY*(5)H10 897 0.000033681 - 2.613623672
203 RY*(1)H11 898 0.000551705 - 1.064516544
204 RY*(2)H11 899 0.000201646 - 1.903416239
205 RY*(3)H11 900 0.000164357 - 2.151481789
206 RY*(4)H11 901 0.000061600 - 2.535952441
207 RY*(5)H11 902 0.000037824 - 2.658589704
208 RY*(1)H12 903 0.000836312 - 1.120578656
209 RY*(2)H12 904 0.000223981 - 1.910189024
210 RY*(3)H12 905 0.000206582 - 2.134840573
211 RY*(4)H12 906 0.000066074 - 2.549720183
212 RY*(5)H12 907 0.000033798 - 2.609336337
213 BD*(1)C1-C2 0.017011232 - 0.557106821
214 BD*(1)C1-C6 0.028075326 - 0.550578661
215 BD*(2)C1-C6 0.390167724 - 0.004804364
216 BD*(1)C1-H12 0.013812812 - 0.420296001
217 BD*(1)C2-C3 0.015850697 - 0.561375713
218 BD*(2)C2-C3 0.332865002 - 0.018935502
219 BD*(1)C2-H11 0.013463066 - 0.423692965
220 BD*(1)C3-C4 0.015850697 - 0.561375713
221 BD*(1)C3-H10 0.013799610 - 0.426284420
222 BD*(1)C4-C5 0.017011231 - 0.557106821
223 BD*(2)C4-C5 0.327442295 - 0.017042191
224 BD*(1)C4-H9 0.013463066 - 0.423692966
225 BD*(1)C5-C6 0.028075326 - 0.550578661
226 BD*(1)C5-H8 0.013812812 - 0.420296001
227 BD*(1)C6-Cl7 0.033964020 - 0.137022545

Quote

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR