WebMO Job Summary

199712: C6H6O Phenol, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C6H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -307.566880898 Hartree
Dipole Moment 1.3323 Debye
Server class (200762)
CPU time 74.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.6881262 0.18973546693
b 2.6257271 0.08758482843
c 1.7964554 0.05992330201

Partial Charges

Atom Symbol Charge
1 C -0.066934  
2 C -0.131526  
3 C -0.139841  
4 C -0.102273  
5 C 0.178995  
6 C 0.027785  
7 H 0.093604  
8 O -0.443866  
9 H 0.268343  
10 H 0.067579  
11 H 0.082892  
12 H 0.081024  
13 H 0.084217  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.16086
2 - 2 - -10.23975
3 - 2 - -10.18058
4 - 2 - -10.17873
5 - 2 - -10.17846
6 - 2 - -10.17258
7 - 2 - -10.17059
8 - 2 - -1.07007
9 - 2 - -0.85946
10 - 2 - -0.75719
11 - 2 - -0.74631
12 - 2 - -0.63309
13 - 2 - -0.6105
14 - 2 - -0.55389
15 - 2 - -0.50648
16 - 2 - -0.47508
17 - 2 - -0.44636
18 - 2 - -0.43155
19 - 2 - -0.41826
20 - 2 - -0.39968
21 - 2 - -0.36977
22 - 2 - -0.34921
23 - 2 - -0.34618
24 - 2 - -0.26288
25 - 2 - -0.23407
26 - 0 - -0.02007
27 - 0 - -0.00471
28 - 0 - -0.0047
29 - 0 - 0.01029
30 - 0 - 0.02421
31 - 0 - 0.03781
32 - 0 - 0.04769
33 - 0 - 0.06184
34 - 0 - 0.06806
35 - 0 - 0.07647
36 - 0 - 0.08651
37 - 0 - 0.09147
38 - 0 - 0.09536
39 - 0 - 0.12914
40 - 0 - 0.13045
41 - 0 - 0.13494
42 - 0 - 0.13795
43 - 0 - 0.13806
44 - 0 - 0.14286
45 - 0 - 0.1457
46 - 0 - 0.1577
47 - 0 - 0.17223
48 - 0 - 0.18333
49 - 0 - 0.19566
50 - 0 - 0.19805
51 - 0 - 0.20268
52 - 0 - 0.20559
53 - 0 - 0.21329
54 - 0 - 0.21526
55 - 0 - 0.22746
56 - 0 - 0.23437
57 - 0 - 0.24805
58 - 0 - 0.2537
59 - 0 - 0.26078
60 - 0 - 0.27334
61 - 0 - 0.28696
62 - 0 - 0.3062
63 - 0 - 0.31629
64 - 0 - 0.33994
65 - 0 - 0.34697
66 - 0 - 0.35841
67 - 0 - 0.36248
68 - 0 - 0.44513
69 - 0 - 0.47475
70 - 0 - 0.48124
71 - 0 - 0.49694
72 - 0 - 0.51373
73 - 0 - 0.51831
74 - 0 - 0.5247
75 - 0 - 0.53227
76 - 0 - 0.53325
77 - 0 - 0.54359
78 - 0 - 0.54615
79 - 0 - 0.56202
80 - 0 - 0.58431
81 - 0 - 0.6053
82 - 0 - 0.61577
83 - 0 - 0.61976
84 - 0 - 0.63283
85 - 0 - 0.64075
86 - 0 - 0.65398
87 - 0 - 0.67106
88 - 0 - 0.68418
89 - 0 - 0.70162
90 - 0 - 0.71623
91 - 0 - 0.76047
92 - 0 - 0.76359
93 - 0 - 0.77199
94 - 0 - 0.78446
95 - 0 - 0.80195
96 - 0 - 0.81029
97 - 0 - 0.82068
98 - 0 - 0.82376
99 - 0 - 0.83194
100 - 0 - 0.83852
101 - 0 - 0.85529
102 - 0 - 0.8715
103 - 0 - 0.87181
104 - 0 - 0.98683
105 - 0 - 0.99802
106 - 0 - 1.02569
107 - 0 - 1.06013
108 - 0 - 1.10078
109 - 0 - 1.10519
110 - 0 - 1.13692
111 - 0 - 1.15152
112 - 0 - 1.16247
113 - 0 - 1.20146
114 - 0 - 1.22064
115 - 0 - 1.23293
116 - 0 - 1.29567
117 - 0 - 1.3026
118 - 0 - 1.30635
119 - 0 - 1.33017
120 - 0 - 1.33372
121 - 0 - 1.3409
122 - 0 - 1.34355
123 - 0 - 1.3631
124 - 0 - 1.47724
125 - 0 - 1.49035
126 - 0 - 1.50493
127 - 0 - 1.54118
128 - 0 - 1.55229
129 - 0 - 1.55972
130 - 0 - 1.60582
131 - 0 - 1.61321
132 - 0 - 1.62723
133 - 0 - 1.64163
134 - 0 - 1.76418
135 - 0 - 1.77644
136 - 0 - 1.78826
137 - 0 - 1.80294
138 - 0 - 1.84936
139 - 0 - 1.96976
140 - 0 - 1.9878
141 - 0 - 2.01869
142 - 0 - 2.07812
143 - 0 - 2.10105
144 - 0 - 2.19758
145 - 0 - 2.23377
146 - 0 - 2.32446
147 - 0 - 2.33326
148 - 0 - 2.35267
149 - 0 - 2.38349
150 - 0 - 2.58048
151 - 0 - 2.62199
152 - 0 - 2.62257
153 - 0 - 2.63831
154 - 0 - 2.66934
155 - 0 - 2.68408
156 - 0 - 2.73447
157 - 0 - 2.7409
158 - 0 - 2.75645
159 - 0 - 2.77357
160 - 0 - 2.83707
161 - 0 - 2.84051
162 - 0 - 2.84863
163 - 0 - 2.85766
164 - 0 - 2.86861
165 - 0 - 2.95821
166 - 0 - 2.99957
167 - 0 - 3.04946
168 - 0 - 3.06395
169 - 0 - 3.11153
170 - 0 - 3.1263
171 - 0 - 3.12748
172 - 0 - 3.19621
173 - 0 - 3.20183
174 - 0 - 3.25454
175 - 0 - 3.2896
176 - 0 - 3.2909
177 - 0 - 3.29754
178 - 0 - 3.29918
179 - 0 - 3.3561
180 - 0 - 3.37416
181 - 0 - 3.4066
182 - 0 - 3.41955
183 - 0 - 3.44301
184 - 0 - 3.45257
185 - 0 - 3.54778
186 - 0 - 3.56908
187 - 0 - 3.56985
188 - 0 - 3.57283
189 - 0 - 3.59761
190 - 0 - 3.60014
191 - 0 - 3.65571
192 - 0 - 3.67824
193 - 0 - 3.74078
194 - 0 - 3.75255
195 - 0 - 3.75585
196 - 0 - 3.80124
197 - 0 - 3.81589
198 - 0 - 3.8695
199 - 0 - 3.89621
200 - 0 - 3.93191
201 - 0 - 3.9377
202 - 0 - 3.95901
203 - 0 - 4.01722
204 - 0 - 4.06778
205 - 0 - 4.42637
206 - 0 - 4.52889
207 - 0 - 4.62307
208 - 0 - 4.79348
209 - 0 - 4.8218
210 - 0 - 4.99809
211 - 0 - 5.27296
212 - 0 - 5.55644
213 - 0 - 5.96279
214 - 0 - 6.83309
215 - 0 - 6.94275
216 - 0 - 7.02223
217 - 0 - 7.28104
218 - 0 - 7.33264
219 - 0 - 23.6081
220 - 0 - 23.99686
221 - 0 - 23.99931
222 - 0 - 24.0736
223 - 0 - 24.10311
224 - 0 - 24.13165
225 - 0 - 49.98474
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18170  
2 C -0.23689  
3 C -0.18340  
4 C -0.28426  
5 C 0.31698  
6 C -0.25444  
7 H 0.21783  
8 O -0.68462  
9 H 0.47304  
10 H 0.20040  
11 H 0.20533  
12 H 0.20629  
13 H 0.20544  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999165734 - -10.031914494
2 C1 Val(2S) 0.949549800 - -0.166388401
3 C1 Ryd(3S) 0.001197481 - 1.365187432
4 C1 Ryd(4S) 0.000086562 - 2.056095480
5 C1 Ryd(5S) 0.000006078 - 20.173194691
6 C1 Val(2p) 1.146834118 - -0.053407320
7 C1 Ryd(4p) 0.006407070 - 1.020253002
8 C1 Ryd(3p) 0.000270899 - 0.392899955
9 C1 Ryd(5p) 0.000088002 - 3.454520145
10 C1 Val(2p) 1.082108990 - -0.048957130
11 C1 Ryd(4p) 0.004828889 - 0.896363015
12 C1 Ryd(3p) 0.000399651 - 0.493388055
13 C1 Ryd(5p) 0.000161320 - 3.426449035
14 C1 Val(2p) 0.984288212 - -0.108839619
15 C1 Ryd(4p) 0.000927892 - 0.512490173
16 C1 Ryd(3p) 0.000348555 - 0.320630576
17 C1 Ryd(5p) 0.000016202 - 2.753685672
18 C1 Ryd(3d) 0.000780805 - 2.141559898
19 C1 Ryd(4d) 0.000709593 - 3.553780782
20 C1 Ryd(3d) 0.000281814 - 1.368066981
21 C1 Ryd(4d) 0.000094249 - 2.962204303
22 C1 Ryd(3d) 0.000302623 - 1.430807868
23 C1 Ryd(4d) 0.000123896 - 3.022006358
24 C1 Ryd(3d) 0.000744209 - 2.129823526
25 C1 Ryd(4d) 0.000529847 - 3.538496907
26 C1 Ryd(3d) 0.001375611 - 1.843533519
27 C1 Ryd(4d) 0.000076523 - 3.279455716
28 C2 Cor(1S) 1.999141345 - -10.024079500
29 C2 Val(2S) 0.946729482 - -0.161027941
30 C2 Ryd(3S) 0.001278309 - 0.988639171
31 C2 Ryd(4S) 0.000087932 - 1.565351630
32 C2 Ryd(5S) 0.000010797 - 21.111684670
33 C2 Val(2p) 1.061261223 - -0.049241685
34 C2 Ryd(4p) 0.004759354 - 0.770121768
35 C2 Ryd(3p) 0.000504017 - 0.584866216
36 C2 Ryd(5p) 0.000206607 - 3.346388895
37 C2 Val(2p) 1.172202860 - -0.053752561
38 C2 Ryd(4p) 0.006678836 - 1.074293020
39 C2 Ryd(3p) 0.000269225 - 0.487886098
40 C2 Ryd(5p) 0.000056157 - 3.399368890
41 C2 Val(2p) 1.036779415 - -0.107570288
42 C2 Ryd(4p) 0.001640344 - 0.500697553
43 C2 Ryd(3p) 0.000347013 - 0.320883021
44 C2 Ryd(5p) 0.000023211 - 2.758918168
45 C2 Ryd(3d) 0.000811395 - 2.090369049
46 C2 Ryd(4d) 0.000408791 - 3.472278431
47 C2 Ryd(3d) 0.000144292 - 1.498082034
48 C2 Ryd(4d) 0.000144456 - 2.992485106
49 C2 Ryd(3d) 0.000343960 - 1.394624883
50 C2 Ryd(4d) 0.000059118 - 2.893765795
51 C2 Ryd(3d) 0.000687246 - 2.190861105
52 C2 Ryd(4d) 0.000796493 - 3.534402079
53 C2 Ryd(3d) 0.001418461 - 1.849579439
54 C2 Ryd(4d) 0.000095505 - 3.220473027
55 C3 Cor(1S) 1.999166376 - -10.033417414
56 C3 Val(2S) 0.948052512 - -0.167624957
57 C3 Ryd(3S) 0.001338225 - 1.285144867
58 C3 Ryd(4S) 0.000120494 - 2.193217615
59 C3 Ryd(5S) 0.000006875 - 20.128004044
60 C3 Val(2p) 1.147585821 - -0.055779005
61 C3 Ryd(4p) 0.006685517 - 1.003501567
62 C3 Ryd(3p) 0.000249012 - 0.408566674
63 C3 Ryd(5p) 0.000089197 - 3.444224390
64 C3 Val(2p) 1.080803529 - -0.051608733
65 C3 Ryd(4p) 0.004924765 - 0.892677200
66 C3 Ryd(3p) 0.000375279 - 0.502206566
67 C3 Ryd(5p) 0.000151520 - 3.407207534
68 C3 Val(2p) 0.987467970 - -0.110641860
69 C3 Ryd(4p) 0.000962693 - 0.509501956
70 C3 Ryd(3p) 0.000334528 - 0.313629771
71 C3 Ryd(5p) 0.000016891 - 2.754953293
72 C3 Ryd(3d) 0.000740065 - 2.120814346
73 C3 Ryd(4d) 0.000684798 - 3.562960417
74 C3 Ryd(3d) 0.000281834 - 1.346283301
75 C3 Ryd(4d) 0.000101510 - 2.981797638
76 C3 Ryd(3d) 0.000306346 - 1.405627244
77 C3 Ryd(4d) 0.000146111 - 3.035941383
78 C3 Ryd(3d) 0.000769785 - 2.094992426
79 C3 Ryd(4d) 0.000531212 - 3.540838986
80 C3 Ryd(3d) 0.001424226 - 1.818751211
81 C3 Ryd(4d) 0.000086058 - 3.291073554
82 C4 Cor(1S) 1.999030659 - -10.031803184
83 C4 Val(2S) 0.947701485 - -0.170601181
84 C4 Ryd(3S) 0.001674192 - 0.924938268
85 C4 Ryd(4S) 0.000076318 - 1.792742247
86 C4 Ryd(5S) 0.000015313 - 21.058259092
87 C4 Val(2p) 1.134724840 - -0.067558834
88 C4 Ryd(4p) 0.004408072 - 1.054244442
89 C4 Ryd(3p) 0.000377662 - 0.565093057
90 C4 Ryd(5p) 0.000125582 - 3.295974670
91 C4 Val(2p) 1.106948315 - -0.067577169
92 C4 Ryd(4p) 0.006079309 - 0.944730862
93 C4 Ryd(3p) 0.000295361 - 0.628442193
94 C4 Ryd(5p) 0.000170003 - 3.273911364
95 C4 Val(2p) 1.075102561 - -0.120052758
96 C4 Ryd(4p) 0.001520962 - 0.497937585
97 C4 Ryd(3p) 0.000453850 - 0.361006759
98 C4 Ryd(5p) 0.000022804 - 2.727016998
99 C4 Ryd(3d) 0.000993107 - 2.057681037
100 C4 Ryd(4d) 0.000826696 - 3.641908337
101 C4 Ryd(3d) 0.000516102 - 1.257203849
102 C4 Ryd(4d) 0.000038762 - 3.086109632
103 C4 Ryd(3d) 0.000242659 - 1.304813973
104 C4 Ryd(4d) 0.000164292 - 3.120096639
105 C4 Ryd(3d) 0.000785540 - 2.035186511
106 C4 Ryd(4d) 0.000328405 - 3.599379986
107 C4 Ryd(3d) 0.001608513 - 1.796700063
108 C4 Ryd(4d) 0.000028043 - 3.390635676
109 C5 Cor(1S) 1.998769263 - -10.106409132
110 C5 Val(2S) 0.832600032 - -0.140006808
111 C5 Ryd(3S) 0.001136181 - 1.630520720
112 C5 Ryd(4S) 0.000109465 - 4.326761277
113 C5 Ryd(5S) 0.000017421 - 17.071256196
114 C5 Val(2p) 1.097511110 - -0.069932935
115 C5 Ryd(4p) 0.004112927 - 1.349585860
116 C5 Ryd(3p) 0.000730331 - 0.466714647
117 C5 Ryd(5p) 0.000187088 - 2.843871620
118 C5 Val(2p) 0.761463895 - -0.045078221
119 C5 Ryd(4p) 0.007830430 - 1.053017535
120 C5 Ryd(3p) 0.000393860 - 0.552305170
121 C5 Ryd(5p) 0.000122623 - 3.220862418
122 C5 Val(2p) 0.970304125 - -0.119150243
123 C5 Ryd(4p) 0.000774308 - 0.638387999
124 C5 Ryd(3p) 0.000571568 - 0.339792807
125 C5 Ryd(5p) 0.000073703 - 2.629743098
126 C5 Ryd(3d) 0.000705613 - 2.712872297
127 C5 Ryd(4d) 0.000731585 - 3.327813716
128 C5 Ryd(3d) 0.000366739 - 2.083557570
129 C5 Ryd(4d) 0.000071630 - 2.456289469
130 C5 Ryd(3d) 0.001242987 - 2.134860103
131 C5 Ryd(4d) 0.000082810 - 2.400582665
132 C5 Ryd(3d) 0.000821888 - 2.688580586
133 C5 Ryd(4d) 0.000940152 - 3.364304345
134 C5 Ryd(3d) 0.000919412 - 2.415646405
135 C5 Ryd(4d) 0.000431329 - 2.701213529
136 C6 Cor(1S) 1.999033014 - -10.025307523
137 C6 Val(2S) 0.948982623 - -0.164055625
138 C6 Ryd(3S) 0.001639688 - 0.962410088
139 C6 Ryd(4S) 0.000071657 - 1.509263950
140 C6 Ryd(5S) 0.000011185 - 21.298995724
141 C6 Val(2p) 1.139033506 - -0.062413242
142 C6 Ryd(4p) 0.004989390 - 1.044508483
143 C6 Ryd(3p) 0.000336976 - 0.571636065
144 C6 Ryd(5p) 0.000117118 - 3.296464314
145 C6 Val(2p) 1.103027633 - -0.056061397
146 C6 Ryd(4p) 0.005779503 - 1.015192663
147 C6 Ryd(3p) 0.000387824 - 0.583543983
148 C6 Ryd(5p) 0.000158447 - 3.276541294
149 C6 Val(2p) 1.043362502 - -0.111314044
150 C6 Ryd(4p) 0.001606638 - 0.520797522
151 C6 Ryd(3p) 0.000418540 - 0.354484936
152 C6 Ryd(5p) 0.000026478 - 2.729039932
153 C6 Ryd(3d) 0.000896429 - 2.081800319
154 C6 Ryd(4d) 0.000793577 - 3.631238316
155 C6 Ryd(3d) 0.000552931 - 1.288886471
156 C6 Ryd(4d) 0.000041613 - 3.063080428
157 C6 Ryd(3d) 0.000213579 - 1.332311757
158 C6 Ryd(4d) 0.000149480 - 3.097506338
159 C6 Ryd(3d) 0.000854952 - 2.075225614
160 C6 Ryd(4d) 0.000298008 - 3.596934505
161 C6 Ryd(3d) 0.001598247 - 1.814285721
162 C6 Ryd(4d) 0.000056420 - 3.371060764
163 H7 Val(1S) 0.780578327 - 0.049159859
164 H7 Ryd(2S) 0.000766704 - 1.169503934
165 H7 Ryd(3S) 0.000145449 - 1.825970680
166 H7 Ryd(2p) 0.000300640 - 2.808499562
167 H7 Ryd(2p) 0.000162936 - 2.684912955
168 H7 Ryd(2p) 0.000212731 - 1.953128742
169 O8 Cor(1S) 1.999750771 - -18.945516401
170 O8 Val(2S) 1.655149689 - -0.917643602
171 O8 Ryd(3S) 0.000226228 - 1.295426761
172 O8 Ryd(4S) 0.000136195 - 1.846524730
173 O8 Ryd(5S) 0.000000484 - 49.651429456
174 O8 Val(2p) 1.639120112 - -0.317645534
175 O8 Ryd(3p) 0.002442269 - 0.724984265
176 O8 Ryd(4p) 0.000035495 - 1.480391305
177 O8 Ryd(5p) 0.000031080 - 5.213949016
178 O8 Val(2p) 1.489304480 - -0.326384563
179 O8 Ryd(3p) 0.001435992 - 0.535751165
180 O8 Ryd(4p) 0.000192428 - 1.324523047
181 O8 Ryd(5p) 0.000037185 - 4.948494751
182 O8 Val(2p) 1.878754026 - -0.327252859
183 O8 Ryd(3p) 0.002093374 - 0.452124134
184 O8 Ryd(4p) 0.000060169 - 1.103732458
185 O8 Ryd(5p) 0.000005371 - 4.790908223
186 O8 Ryd(3d) 0.003094035 - 1.912665931
187 O8 Ryd(4d) 0.000096303 - 7.026561361
188 O8 Ryd(3d) 0.002502787 - 1.461257700
189 O8 Ryd(4d) 0.000008908 - 6.731692450
190 O8 Ryd(3d) 0.001308914 - 1.740291602
191 O8 Ryd(4d) 0.000024797 - 6.901268564
192 O8 Ryd(3d) 0.005917515 - 2.058162605
193 O8 Ryd(4d) 0.000015150 - 7.039511075
194 O8 Ryd(3d) 0.002866833 - 1.817036986
195 O8 Ryd(4d) 0.000004567 - 6.895418147
196 H9 Val(1S) 0.524519394 - 0.091528069
197 H9 Ryd(2S) 0.000619628 - 1.255595350
198 H9 Ryd(3S) 0.000436882 - 1.596022827
199 H9 Ryd(2p) 0.000262755 - 2.811304307
200 H9 Ryd(2p) 0.000354664 - 2.201567594
201 H9 Ryd(2p) 0.000766671 - 1.911656211
202 H10 Val(1S) 0.797742699 - 0.026002344
203 H10 Ryd(2S) 0.000985953 - 1.104165686
204 H10 Ryd(3S) 0.000143056 - 1.858923557
205 H10 Ryd(2p) 0.000353344 - 2.800454487
206 H10 Ryd(2p) 0.000132349 - 2.655594442
207 H10 Ryd(2p) 0.000240661 - 1.936294215
208 H11 Val(1S) 0.793289706 - 0.045042484
209 H11 Ryd(2S) 0.000561857 - 1.027046964
210 H11 Ryd(3S) 0.000152159 - 2.025235760
211 H11 Ryd(2p) 0.000326527 - 2.802502412
212 H11 Ryd(2p) 0.000136589 - 2.644154987
213 H11 Ryd(2p) 0.000202987 - 1.914628364
214 H12 Val(1S) 0.792428178 - 0.050642305
215 H12 Ryd(2S) 0.000469218 - 1.016137431
216 H12 Ryd(3S) 0.000145894 - 2.038267715
217 H12 Ryd(2p) 0.000048968 - 2.550090355
218 H12 Ryd(2p) 0.000406629 - 2.894760708
219 H12 Ryd(2p) 0.000214169 - 1.923629963
220 H13 Val(1S) 0.793207031 - 0.047953232
221 H13 Ryd(2S) 0.000543087 - 1.020021432
222 H13 Ryd(3S) 0.000151466 - 2.035552920
223 H13 Ryd(2p) 0.000332276 - 2.808427051
224 H13 Ryd(2p) 0.000130121 - 2.640224341
225 H13 Ryd(2p) 0.000199678 - 1.916244338

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(36.07%)p1.77(63.81%)d0.00(0.11%) 0.999706518 - -0.062116551
2 BD(1)C2(C1) 2s(35.54%)p1.81(64.35%)d0.00(0.12%) 0.995114314 - -0.059437923
3 BD(1)C1(C6) 1s(35.59%)p1.81(64.29%)d0.00(0.12%) 0.986967101 - -0.059584557
4 BD(1)C6(C1) 6s(36.50%)p1.74(63.38%)d0.00(0.11%) 1.002886247 - -0.061902106
5 BD(2)C1(C6) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.985136827 - -0.109749204
6 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.044766198 - -0.112417881
7 BD(1)C1(H13) 1s(28.21%)p2.54(71.74%)d0.00(0.05%) 1.199160624 - -0.128864857
8 BD(1)H13(C1) 13s(99.96%)p0.00(0.04%) 0.793564456 - 0.049988887
9 BD(1)C2(C3) 2s(35.55%)p1.81(64.33%)d0.00(0.12%) 0.992599288 - -0.058268286
10 BD(1)C3(C2) 3s(36.21%)p1.76(63.68%)d0.00(0.11%) 1.001736359 - -0.063285020
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.037875785 - -0.108792604
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.988264045 - -0.111291066
13 BD(1)C2(H12) 2s(28.79%)p2.47(71.16%)d0.00(0.04%) 1.200132074 - -0.127273464
14 BD(1)H12(C2) 12s(99.96%)p0.00(0.04%) 0.792787839 - 0.052616550
15 BD(1)C3(C4) 3s(35.43%)p1.82(64.46%)d0.00(0.12%) 0.983275429 - -0.062268888
16 BD(1)C4(C3) 4s(36.76%)p1.72(63.12%)d0.00(0.12%) 1.007515721 - -0.069611524
17 BD(1)C3(H11) 3s(28.25%)p2.54(71.71%)d0.00(0.05%) 1.198957108 - -0.131275370
18 BD(1)H11(C3) 11s(99.96%)p0.00(0.04%) 0.793648290 - 0.047095657
19 BD(1)C4(C5) 4s(34.64%)p1.88(65.21%)d0.00(0.14%) 0.994950653 - -0.073059226
20 BD(1)C5(C4) 5s(37.95%)p1.63(61.99%)d0.00(0.06%) 1.010731306 - -0.082536937
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.076433494 - -0.121611257
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.971305165 - -0.120125292
23 BD(1)C4(H10) 4s(28.45%)p2.51(71.50%)d0.00(0.05%) 1.194003141 - -0.142673014
24 BD(1)H10(C4) 10s(99.95%)p0.00(0.05%) 0.798129652 - 0.028353024
25 BD(1)C5(C6) 5s(37.34%)p1.68(62.61%)d0.00(0.05%) 1.012467560 - -0.079515157
26 BD(1)C6(C5) 6s(34.29%)p1.91(65.56%)d0.00(0.15%) 0.985962479 - -0.064809929
27 BD(1)C5(O8) 5s(24.45%)p3.08(75.43%)d0.00(0.12%) 0.673187542 - -0.077069806
28 BD(1)O8(C5) 8s(34.55%)p1.89(65.19%)d0.01(0.25%) 1.346218202 - -0.499018804
29 BD(1)C6(H7) 6s(29.08%)p2.44(70.88%)d0.00(0.04%) 1.209317843 - -0.135402976
30 BD(1)H7(C6) 7s(99.96%)p0.00(0.04%) 0.780942368 - 0.051497042
31 BD(1)O8(H9) 8s(20.80%)p3.79(78.84%)d0.02(0.36%) 1.469924987 - -0.450416073
32 BD(1)H9(O8) 9s(99.96%)p0.00(0.04%) 0.524720549 - 0.097662363
33 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999168268 - -10.032140689
34 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999144213 - -10.024338943
35 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999169080 - -10.033635463
36 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999032071 - -10.032240073
37 CR(1)C5 s(100.00%)p0.00(0.00%) 1.998774285 - -10.106474667
38 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999034709 - -10.025612380
39 CR(1)O8 s(100.00%)p0.00(0.00%) 1.999750247 - -18.946032053
40 LP(1)O8 s(44.57%)p1.24(55.29%)d0.00(0.14%) 1.980863814 - -0.613454827
41 LP(2)O8 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.882906277 - -0.330111759
42 RY*(1)C1 s(0.29%)p99.99(89.32%)d36.04(10.39%) 0.006342668 - 1.271921570
43 RY*(2)C1 s(0.06%)p99.99(99.06%)d14.10(0.88%) 0.002262495 - 1.315953905
44 RY*(3)C1 s(0.00%)p1.00(72.40%)d0.38(27.60%) 0.000731839 - 0.560439127
45 RY*(4)C1 s(30.93%)p0.74(22.85%)d1.49(46.22%) 0.000691644 - 1.512312219
46 RY*(5)C1 s(19.73%)p1.46(28.74%)d2.61(51.54%) 0.000525691 - 2.010129282
47 RY*(6)C1 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000477635 - 2.662785942
48 RY*(7)C1 s(44.18%)p0.32(13.93%)d0.95(41.89%) 0.000217345 - 2.591545125
49 RY*(8)C1 s(37.08%)p0.07(2.55%)d1.63(60.37%) 0.000122323 - 1.887154468
50 RY*(9)C1 s(21.94%)p1.52(33.38%)d2.04(44.68%) 0.000050593 - 1.590472892
51 RY*(10)C1 s(0.81%)p99.99(84.63%)d17.92(14.56%) 0.000041326 - 2.723052776
52 RY*(11)C1 s(0.00%)p1.00(45.07%)d1.22(54.93%) 0.000037141 - 1.254649319
53 RY*(12)C1 s(1.79%)p22.42(40.09%)d32.50(58.12%) 0.000035872 - 2.283890885
54 RY*(13)C1 s(1.56%)p26.10(40.81%)d36.85(57.62%) 0.000010194 - 2.528764644
55 RY*(14)C1 s(10.76%)p5.51(59.27%)d2.78(29.96%) 0.000012614 - 2.818476144
56 RY*(15)C1 s(0.00%)p1.00(20.80%)d3.81(79.20%) -0.000000000 - 1.347077883
57 RY*(16)C1 s(0.00%)p1.00(1.93%)d50.86(98.07%) -0.000000000 - 2.682836337
58 RY*(17)C1 s(0.00%)p1.00(98.68%)d0.01(1.32%) 0.000000000 - 2.805528475
59 RY*(18)C1 s(0.00%)p1.00(61.00%)d0.64(39.00%) 0.000000000 - 1.057484435
60 RY*(19)C1 s(1.04%)p48.82(50.94%)d46.02(48.02%) 0.000002811 - 1.758101586
61 RY*(20)C1 s(33.78%)p0.66(22.37%)d1.30(43.85%) 0.000001541 - 2.510846985
62 RY*(21)C1 s(95.71%)p0.02(1.93%)d0.02(2.36%) 0.000000872 - 19.528326853
63 RY*(22)C1 s(0.44%)p23.26(10.30%)d99.99(89.26%) 0.000000683 - 3.416091135
64 RY*(1)C2 s(1.57%)p57.51(90.04%)d5.36(8.39%) 0.006381571 - 1.293034602
65 RY*(2)C2 s(0.01%)p1.00(99.44%)d0.01(0.55%) 0.002185782 - 1.351437971
66 RY*(3)C2 s(0.00%)p1.00(80.78%)d0.24(19.22%) 0.001267573 - 0.443729864
67 RY*(4)C2 s(0.78%)p64.46(50.59%)d61.97(48.63%) 0.000741030 - 1.328779402
68 RY*(5)C2 s(45.61%)p0.06(2.71%)d1.13(51.68%) 0.000634046 - 1.716883505
69 RY*(6)C2 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000334384 - 3.138649170
70 RY*(7)C2 s(55.54%)p0.23(12.52%)d0.58(31.94%) 0.000196602 - 1.892781786
71 RY*(8)C2 s(30.05%)p0.12(3.58%)d2.21(66.36%) 0.000119575 - 1.424540470
72 RY*(9)C2 s(0.24%)p99.99(75.71%)d99.99(24.06%) 0.000049401 - 2.658712372
73 RY*(10)C2 s(17.81%)p3.53(62.95%)d1.08(19.24%) 0.000039102 - 3.774555216
74 RY*(11)C2 s(32.03%)p0.91(29.12%)d1.21(38.85%) 0.000039453 - 2.750449305
75 RY*(12)C2 s(0.32%)p74.51(23.85%)d99.99(75.83%) 0.000014045 - 3.091098174
76 RY*(13)C2 s(25.54%)p0.30(7.64%)d2.62(66.82%) 0.000003342 - 2.760712596
77 RY*(14)C2 s(80.12%)p0.23(18.31%)d0.02(1.57%) 0.000000408 - 17.545285509
78 RY*(15)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000521 - 1.345742214
79 RY*(16)C2 s(9.12%)p7.60(69.35%)d2.36(21.53%) 0.000000425 - 2.769770897
80 RY*(17)C2 s(0.00%)p1.00(17.14%)d4.83(82.86%) 0.000001886 - 1.252765307
81 RY*(18)C2 s(0.00%)p1.00(2.06%)d47.58(97.94%) 0.000000920 - 2.965724848
82 RY*(19)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000435 - 0.409924818
83 RY*(20)C2 s(0.18%)p99.99(49.13%)d99.99(50.69%) 0.000008988 - 1.836976563
84 RY*(21)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000302 - 2.804142655
85 RY*(22)C2 s(1.20%)p4.37(5.24%)d78.12(93.57%) 0.000000378 - 3.472762050
86 RY*(1)C3 s(0.46%)p99.99(90.30%)d20.05(9.24%) 0.006487393 - 1.265120789
87 RY*(2)C3 s(0.54%)p99.99(98.85%)d1.14(0.61%) 0.002330462 - 1.270153368
88 RY*(3)C3 s(0.00%)p1.00(72.25%)d0.38(27.75%) 0.000798791 - 0.542221709
89 RY*(4)C3 s(54.71%)p0.11(6.04%)d0.72(39.26%) 0.000709506 - 1.791596073
90 RY*(5)C3 s(1.90%)p19.14(36.30%)d32.59(61.80%) 0.000570130 - 1.736768815
91 RY*(6)C3 s(0.00%)p1.00(1.09%)d91.08(98.91%) 0.000467892 - 2.757530404
92 RY*(7)C3 s(37.77%)p0.39(14.89%)d1.25(47.34%) 0.000194292 - 2.732761862
93 RY*(8)C3 s(6.69%)p2.40(16.03%)d11.55(77.28%) 0.000126122 - 1.634048685
94 RY*(9)C3 s(61.27%)p0.05(3.17%)d0.58(35.56%) 0.000114260 - 1.892904223
95 RY*(10)C3 s(0.00%)p1.00(27.42%)d2.65(72.58%) 0.000087155 - 1.237468271
96 RY*(11)C3 s(0.17%)p99.99(91.47%)d48.05(8.35%) 0.000043466 - 2.512359717
97 RY*(12)C3 s(4.79%)p11.20(53.67%)d8.67(41.54%) 0.000037822 - 2.343700685
98 RY*(13)C3 s(5.59%)p5.65(31.62%)d11.22(62.78%) 0.000014450 - 3.395761639
99 RY*(14)C3 s(20.37%)p0.45(9.18%)d3.46(70.45%) 0.000004850 - 2.819014919
100 RY*(15)C3 s(12.71%)p5.95(75.59%)d0.92(11.70%) 0.000011725 - 2.659888491
101 RY*(16)C3 s(0.00%)p1.00(1.40%)d70.59(98.60%) -0.000000000 - 2.698856310
102 RY*(17)C3 s(0.00%)p1.00(83.87%)d0.19(16.13%) -0.000000000 - 0.460150963
103 RY*(18)C3 s(0.00%)p1.00(97.39%)d0.03(2.61%) -0.000000000 - 2.809859177
104 RY*(19)C3 s(2.31%)p25.09(57.94%)d17.21(39.75%) 0.000000896 - 1.632238352
105 RY*(20)C3 s(89.88%)p0.10(8.73%)d0.02(1.38%) 0.000001551 - 18.577652118
106 RY*(21)C3 s(0.00%)p1.00(16.62%)d5.02(83.38%) -0.000000000 - 1.842296959
107 RY*(22)C3 s(0.95%)p6.72(6.36%)d97.86(92.69%) 0.000000364 - 3.412246291
108 RY*(1)C4 s(0.07%)p99.99(86.59%)d99.99(13.34%) 0.005884958 - 1.294426354
109 RY*(2)C4 s(1.11%)p87.53(97.17%)d1.55(1.72%) 0.002809098 - 1.098832371
110 RY*(3)C4 s(61.54%)p0.10(6.27%)d0.52(32.19%) 0.001121017 - 1.530534339
111 RY*(4)C4 s(0.00%)p1.00(76.39%)d0.31(23.61%) 0.001003846 - 0.439876785
112 RY*(5)C4 s(0.00%)p1.00(4.89%)d19.43(95.11%) 0.000432711 - 2.356967076
113 RY*(6)C4 s(20.02%)p1.76(35.25%)d2.23(44.73%) 0.000293291 - 1.359953550
114 RY*(7)C4 s(4.56%)p13.89(63.37%)d7.03(32.07%) 0.000256869 - 2.535327893
115 RY*(8)C4 s(0.00%)p1.00(47.76%)d1.09(52.24%) 0.000191941 - 0.966411236
116 RY*(9)C4 s(40.96%)p0.77(31.50%)d0.67(27.55%) 0.000143705 - 1.980080855
117 RY*(10)C4 s(12.67%)p4.84(61.28%)d2.06(26.05%) 0.000074908 - 4.313218441
118 RY*(11)C4 s(3.39%)p15.13(51.25%)d13.40(45.37%) 0.000038351 - 1.853599742
119 RY*(12)C4 s(3.77%)p3.57(13.47%)d21.93(82.76%) 0.000037476 - 1.877878162
120 RY*(13)C4 s(91.06%)p0.04(4.04%)d0.05(4.90%) 0.000002893 - 19.390361742
121 RY*(14)C4 s(2.80%)p12.02(33.70%)d22.65(63.50%) 0.000008301 - 2.493427551
122 RY*(15)C4 s(9.16%)p3.07(28.13%)d6.84(62.71%) 0.000007305 - 3.068011790
123 RY*(16)C4 s(0.22%)p99.99(40.33%)d99.99(59.44%) 0.000012198 - 1.729012097
124 RY*(17)C4 s(48.66%)p0.96(46.72%)d0.09(4.62%) 0.000004334 - 1.996989956
125 RY*(18)C4 s(0.00%)p1.00(4.64%)d20.56(95.36%) 0.000000000 - 2.292615346
126 RY*(19)C4 s(0.00%)p1.00(40.48%)d1.47(59.52%) 0.000000000 - 1.277999224
127 RY*(20)C4 s(0.00%)p1.00(98.12%)d0.02(1.88%) 0.000000000 - 2.816532753
128 RY*(21)C4 s(0.00%)p1.00(27.75%)d2.60(72.25%) -0.000000000 - 2.205341514
129 RY*(22)C4 s(0.16%)p6.85(1.09%)d99.99(98.75%) 0.000001129 - 3.518216429
130 RY*(1)C5 s(1.79%)p53.87(96.46%)d0.98(1.75%) 0.007018052 - 1.183370844
131 RY*(2)C5 s(2.85%)p27.85(79.41%)d6.22(17.74%) 0.003130427 - 1.486913260
132 RY*(3)C5 s(24.65%)p1.20(29.46%)d1.86(45.88%) 0.001732553 - 1.620749863
133 RY*(4)C5 s(0.00%)p1.00(14.50%)d5.90(85.50%) 0.001398255 - 1.846381505
134 RY*(5)C5 s(1.45%)p32.43(47.08%)d35.45(51.47%) 0.001113505 - 2.784811934
135 RY*(6)C5 s(21.16%)p0.34(7.20%)d3.39(71.64%) 0.000715417 - 1.953615572
136 RY*(7)C5 s(0.00%)p1.00(1.05%)d94.46(98.95%) 0.000483252 - 2.782504961
137 RY*(8)C5 s(0.00%)p1.00(77.09%)d0.30(22.91%) 0.000301198 - 1.101531803
138 RY*(9)C5 s(3.86%)p1.32(5.10%)d23.58(91.04%) 0.000275343 - 2.154651865
139 RY*(10)C5 s(52.40%)p0.18(9.63%)d0.72(37.97%) 0.000163341 - 1.694542776
140 RY*(11)C5 s(29.75%)p0.62(18.57%)d1.74(51.68%) 0.000106411 - 5.719063598
141 RY*(12)C5 s(23.31%)p2.41(56.13%)d0.88(20.57%) 0.000057467 - 3.143468666
142 RY*(13)C5 s(16.58%)p2.43(40.34%)d2.60(43.08%) 0.000031755 - 3.049562957
143 RY*(14)C5 s(2.90%)p23.38(67.72%)d10.14(29.38%) 0.000018953 - 3.076401720
144 RY*(15)C5 s(94.36%)p0.02(2.11%)d0.04(3.53%) 0.000001281 - 13.967560307
145 RY*(16)C5 s(0.00%)p1.00(0.58%)d99.99(99.42%) 0.000000000 - 1.721147243
146 RY*(17)C5 s(0.00%)p1.00(89.92%)d0.11(10.08%) 0.000000000 - 0.539892297
147 RY*(18)C5 s(0.00%)p1.00(17.70%)d4.65(82.30%) -0.000000000 - 1.935271159
148 RY*(19)C5 s(0.00%)p1.00(99.21%)d0.01(0.79%) 0.000000000 - 2.757459794
149 RY*(20)C5 s(15.56%)p4.75(73.96%)d0.67(10.48%) 0.000003653 - 2.643734704
150 RY*(21)C5 s(1.23%)p53.89(66.09%)d26.65(32.68%) 0.000004346 - 1.618848755
151 RY*(22)C5 s(8.41%)p0.08(0.70%)d10.81(90.89%) 0.000001405 - 3.612198971
152 RY*(1)C6 s(0.04%)p99.99(90.19%)d99.99(9.77%) 0.006134656 - 1.307353267
153 RY*(2)C6 s(0.24%)p99.99(97.96%)d7.38(1.79%) 0.002766299 - 1.141918888
154 RY*(3)C6 s(0.00%)p1.00(91.98%)d0.09(8.02%) 0.001023804 - 0.441781450
155 RY*(4)C6 s(55.50%)p0.08(4.52%)d0.72(39.98%) 0.000971946 - 1.622198086
156 RY*(5)C6 s(13.59%)p3.45(46.87%)d2.91(39.54%) 0.000443973 - 1.226726006
157 RY*(6)C6 s(0.00%)p1.00(2.03%)d48.35(97.97%) 0.000383877 - 2.309440717
158 RY*(7)C6 s(4.86%)p10.28(50.01%)d9.28(45.13%) 0.000231959 - 2.669406045
159 RY*(8)C6 s(0.00%)p1.00(15.12%)d5.61(84.88%) 0.000197882 - 1.417816640
160 RY*(9)C6 s(42.58%)p0.46(19.71%)d0.89(37.72%) 0.000108760 - 1.608888476
161 RY*(10)C6 s(30.44%)p0.54(16.58%)d1.74(52.98%) 0.000092938 - 2.372547070
162 RY*(11)C6 s(0.91%)p59.51(54.20%)d49.29(44.89%) 0.000036914 - 2.420291793
163 RY*(12)C6 s(6.71%)p6.95(46.67%)d6.95(46.62%) 0.000041168 - 3.244560179
164 RY*(13)C6 s(94.60%)p0.04(4.09%)d0.01(1.30%) 0.000002795 - 20.038117915
165 RY*(14)C6 s(19.31%)p2.82(54.39%)d1.36(26.30%) 0.000006605 - 2.589799791
166 RY*(15)C6 s(8.92%)p6.31(56.28%)d3.90(34.80%) 0.000009569 - 1.762826266
167 RY*(16)C6 s(0.00%)p1.00(18.52%)d4.40(81.48%) 0.000000000 - 2.139481001
168 RY*(17)C6 s(0.00%)p1.00(72.38%)d0.38(27.62%) 0.000000000 - 1.058381842
169 RY*(18)C6 s(0.00%)p1.00(1.54%)d63.96(98.46%) 0.000000000 - 2.226623529
170 RY*(19)C6 s(15.22%)p2.19(33.35%)d3.38(51.42%) 0.000008227 - 1.683402314
171 RY*(20)C6 s(5.27%)p4.58(24.17%)d13.38(70.56%) 0.000008044 - 2.959303376
172 RY*(21)C6 s(0.00%)p1.00(98.46%)d0.02(1.54%) 0.000000000 - 2.793686040
173 RY*(22)C6 s(1.92%)p0.62(1.19%)d50.53(96.90%) 0.000001068 - 3.461651934
174 RY*(1)H7 s(99.93%)p0.00(0.07%) 0.000768090 - 1.169019058
175 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000212731 - 1.953128742
176 RY*(3)H7 s(86.54%)p0.16(13.46%) 0.000162437 - 2.108545151
177 RY*(4)H7 s(3.94%)p24.36(96.06%) 0.000038689 - 2.600980965
178 RY*(5)H7 s(9.63%)p9.39(90.37%) 0.000042470 - 2.608004773
179 RY*(1)O8 s(1.32%)p72.76(96.30%)d1.79(2.37%) 0.002261921 - 0.813674646
180 RY*(2)O8 s(0.00%)p1.00(92.59%)d0.08(7.41%) 0.001760002 - 0.674197885
181 RY*(3)O8 s(1.27%)p43.12(54.60%)d34.86(44.13%) 0.000334049 - 1.315107725
182 RY*(4)O8 s(3.93%)p5.40(21.25%)d19.03(74.82%) 0.000232739 - 1.766078906
183 RY*(5)O8 s(68.42%)p0.10(6.61%)d0.36(24.97%) 0.000170480 - 1.910819411
184 RY*(6)O8 s(0.00%)p1.00(1.03%)d95.91(98.97%) 0.000082879 - 1.619592329
185 RY*(7)O8 s(7.62%)p10.63(80.99%)d1.50(11.39%) 0.000052739 - 3.802075828
186 RY*(8)O8 s(12.51%)p5.79(72.39%)d1.21(15.10%) 0.000023186 - 1.294693200
187 RY*(9)O8 s(0.23%)p99.99(96.50%)d14.26(3.27%) 0.000003316 - 1.713892218
188 RY*(10)O8 s(0.27%)p99.99(97.60%)d8.04(2.14%) 0.000003198 - 5.056962789
189 RY*(11)O8 s(0.00%)p1.00(99.59%)d0.00(0.41%) 0.000005733 - 1.015786638
190 RY*(12)O8 s(3.80%)p5.79(22.01%)d19.51(74.19%) 0.000011910 - 1.587928701
191 RY*(13)O8 s(99.85%)p0.00(0.12%)d0.00(0.02%) 0.000000014 - 49.681923477
192 RY*(14)O8 s(0.03%)p92.95(2.72%)d99.99(97.25%) 0.000000744 - 6.634040769
193 RY*(15)O8 s(95.38%)p0.04(3.56%)d0.01(1.07%) 0.000001119 - 1.191502453
194 RY*(16)O8 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000000 - 6.595334006
195 RY*(17)O8 s(0.00%)p1.00(5.54%)d17.05(94.46%) 0.000002760 - 1.717639757
196 RY*(18)O8 s(0.00%)p1.00(1.41%)d70.00(98.59%) 0.000000036 - 6.785365412
197 RY*(19)O8 s(5.39%)p8.38(45.17%)d9.18(49.44%) 0.000003364 - 3.179300052
198 RY*(20)O8 s(0.06%)p4.87(0.29%)d99.99(99.65%) 0.000000586 - 7.001253930
199 RY*(21)O8 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000659 - 4.776218005
200 RY*(22)O8 s(0.00%)p1.00(0.57%)d99.99(99.43%) 0.000000195 - 6.823308151
201 RY*(1)H9 s(0.00%)p1.00(100.00%) 0.000766671 - 1.911656211
202 RY*(2)H9 s(77.16%)p0.30(22.84%) 0.000743203 - 1.578323534
203 RY*(3)H9 s(89.37%)p0.12(10.63%) 0.000476692 - 1.556968586
204 RY*(4)H9 s(25.17%)p2.97(74.83%) 0.000246530 - 2.114304503
205 RY*(5)H9 s(8.34%)p10.99(91.66%) 0.000006349 - 2.608759160
206 RY*(1)H10 s(100.00%)p0.00(0.00%) 0.000986755 - 1.104563426
207 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000240661 - 1.936294215
208 RY*(3)H10 s(87.84%)p0.14(12.16%) 0.000157895 - 2.114405912
209 RY*(4)H10 s(2.99%)p32.47(97.01%) 0.000039623 - 2.585166508
210 RY*(5)H10 s(9.22%)p9.84(90.78%) 0.000043476 - 2.612651645
211 RY*(1)H11 s(98.45%)p0.02(1.55%) 0.000570185 - 1.119740790
212 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000202987 - 1.914628364
213 RY*(3)H11 s(93.69%)p0.07(6.31%) 0.000160669 - 2.156619021
214 RY*(4)H11 s(1.54%)p63.96(98.46%) 0.000043253 - 2.580272164
215 RY*(5)H11 s(6.36%)p14.72(93.64%) 0.000044442 - 2.640254976
216 RY*(1)H12 s(96.86%)p0.03(3.14%) 0.000483375 - 1.177336541
217 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000214169 - 1.923629963
218 RY*(3)H12 s(96.94%)p0.03(3.06%) 0.000150566 - 2.119914242
219 RY*(4)H12 s(0.01%)p1.00(99.99%) 0.000048950 - 2.550016819
220 RY*(5)H12 s(6.24%)p15.02(93.76%) 0.000028158 - 2.650014361
221 RY*(1)H13 s(98.41%)p0.02(1.59%) 0.000551325 - 1.118435759
222 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000199678 - 1.916244338
223 RY*(3)H13 s(94.00%)p0.06(6.00%) 0.000159535 - 2.161495945
224 RY*(4)H13 s(1.38%)p71.26(98.62%) 0.000045063 - 2.586097463
225 RY*(5)H13 s(6.25%)p15.00(93.75%) 0.000043602 - 2.636160923

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.978763699 - -0.695282572
2 BD(1)C1-C6 3, 4 1.976010294 - -0.699602070
3 BD(2)C1-C6 5, 6 1.694875046 - -0.252578627
4 BD(1)C1-H13 7, 8 1.979116947 - -0.515014996
5 BD(1)C2-C3 9, 10 1.978501949 - -0.697528862
6 BD(2)C2-C3 11, 12 1.679443319 - -0.250670116
7 BD(1)C2-H12 13, 14 1.979089501 - -0.513072804
8 BD(1)C3-C4 15, 16 1.975381807 - -0.701852265
9 BD(1)C3-H11 17, 18 1.979004633 - -0.517437233
10 BD(1)C4-C5 19, 20 1.978291977 - -0.712603938
11 BD(2)C4-C5 21, 22 1.657590802 - -0.262664679
12 BD(1)C4-H10 23, 24 1.978113116 - -0.527851672
13 BD(1)C5-C6 25, 26 1.973350615 - -0.703759487
14 BD(1)C5-O8 27, 28 1.994292304 - -0.915197864
15 BD(1)C6-H7 29, 30 1.977395779 - -0.515788398
16 BD(1)O8-H9 31, 32 1.987484549 - -0.745528525
17 CR(1)C1 33 1.999168268 - -10.032140689
18 CR(1)C2 34 1.999144213 - -10.024338943
19 CR(1)C3 35 1.999169080 - -10.033635463
20 CR(1)C4 36 1.999032071 - -10.032240073
21 CR(1)C5 37 1.998774285 - -10.106474667
22 CR(1)C6 38 1.999034709 - -10.025612380
23 CR(1)O8 39 1.999750247 - -18.946032053
24 LP(1)O8 40 1.980863814 - -0.613454827
25 LP(2)O8 41 1.882906277 - -0.330111759
26 RY*(1)C1 42 0.006342668 - 1.271921570
27 RY*(2)C1 43 0.002262495 - 1.315953905
28 RY*(3)C1 44 0.000731839 - 0.560439127
29 RY*(4)C1 45 0.000691644 - 1.512312219
30 RY*(5)C1 46 0.000525691 - 2.010129282
31 RY*(6)C1 47 0.000477635 - 2.662785942
32 RY*(7)C1 48 0.000217345 - 2.591545125
33 RY*(8)C1 49 0.000122323 - 1.887154468
34 RY*(9)C1 50 0.000050593 - 1.590472892
35 RY*(10)C1 51 0.000041326 - 2.723052776
36 RY*(11)C1 52 0.000037141 - 1.254649319
37 RY*(12)C1 53 0.000035872 - 2.283890885
38 RY*(13)C1 54 0.000010194 - 2.528764644
39 RY*(14)C1 55 0.000012614 - 2.818476144
40 RY*(15)C1 56 -0.000000000 - 1.347077883
41 RY*(16)C1 57 -0.000000000 - 2.682836337
42 RY*(17)C1 58 0.000000000 - 2.805528475
43 RY*(18)C1 59 0.000000000 - 1.057484435
44 RY*(19)C1 60 0.000002811 - 1.758101586
45 RY*(20)C1 61 0.000001541 - 2.510846985
46 RY*(21)C1 62 0.000000872 - 19.528326853
47 RY*(22)C1 63 0.000000683 - 3.416091135
48 RY*(1)C2 64 0.006381571 - 1.293034602
49 RY*(2)C2 65 0.002185782 - 1.351437971
50 RY*(3)C2 66 0.001267573 - 0.443729864
51 RY*(4)C2 67 0.000741030 - 1.328779402
52 RY*(5)C2 68 0.000634046 - 1.716883505
53 RY*(6)C2 69 0.000334384 - 3.138649170
54 RY*(7)C2 70 0.000196602 - 1.892781786
55 RY*(8)C2 71 0.000119575 - 1.424540470
56 RY*(9)C2 72 0.000049401 - 2.658712372
57 RY*(10)C2 73 0.000039102 - 3.774555216
58 RY*(11)C2 74 0.000039453 - 2.750449305
59 RY*(12)C2 75 0.000014045 - 3.091098174
60 RY*(13)C2 76 0.000003342 - 2.760712596
61 RY*(14)C2 77 0.000000408 - 17.545285509
62 RY*(15)C2 78 0.000000521 - 1.345742214
63 RY*(16)C2 79 0.000000425 - 2.769770897
64 RY*(17)C2 80 0.000001886 - 1.252765307
65 RY*(18)C2 81 0.000000920 - 2.965724848
66 RY*(19)C2 82 0.000000435 - 0.409924818
67 RY*(20)C2 83 0.000008988 - 1.836976563
68 RY*(21)C2 84 0.000000302 - 2.804142655
69 RY*(22)C2 85 0.000000378 - 3.472762050
70 RY*(1)C3 86 0.006487393 - 1.265120789
71 RY*(2)C3 87 0.002330462 - 1.270153368
72 RY*(3)C3 88 0.000798791 - 0.542221709
73 RY*(4)C3 89 0.000709506 - 1.791596073
74 RY*(5)C3 90 0.000570130 - 1.736768815
75 RY*(6)C3 91 0.000467892 - 2.757530404
76 RY*(7)C3 92 0.000194292 - 2.732761862
77 RY*(8)C3 93 0.000126122 - 1.634048685
78 RY*(9)C3 94 0.000114260 - 1.892904223
79 RY*(10)C3 95 0.000087155 - 1.237468271
80 RY*(11)C3 96 0.000043466 - 2.512359717
81 RY*(12)C3 97 0.000037822 - 2.343700685
82 RY*(13)C3 98 0.000014450 - 3.395761639
83 RY*(14)C3 99 0.000004850 - 2.819014919
84 RY*(15)C3 100 0.000011725 - 2.659888491
85 RY*(16)C3 101 -0.000000000 - 2.698856310
86 RY*(17)C3 102 -0.000000000 - 0.460150963
87 RY*(18)C3 103 -0.000000000 - 2.809859177
88 RY*(19)C3 104 0.000000896 - 1.632238352
89 RY*(20)C3 105 0.000001551 - 18.577652118
90 RY*(21)C3 106 -0.000000000 - 1.842296959
91 RY*(22)C3 107 0.000000364 - 3.412246291
92 RY*(1)C4 108 0.005884958 - 1.294426354
93 RY*(2)C4 109 0.002809098 - 1.098832371
94 RY*(3)C4 110 0.001121017 - 1.530534339
95 RY*(4)C4 111 0.001003846 - 0.439876785
96 RY*(5)C4 112 0.000432711 - 2.356967076
97 RY*(6)C4 113 0.000293291 - 1.359953550
98 RY*(7)C4 114 0.000256869 - 2.535327893
99 RY*(8)C4 115 0.000191941 - 0.966411236
100 RY*(9)C4 116 0.000143705 - 1.980080855
101 RY*(10)C4 117 0.000074908 - 4.313218441
102 RY*(11)C4 118 0.000038351 - 1.853599742
103 RY*(12)C4 119 0.000037476 - 1.877878162
104 RY*(13)C4 120 0.000002893 - 19.390361742
105 RY*(14)C4 121 0.000008301 - 2.493427551
106 RY*(15)C4 122 0.000007305 - 3.068011790
107 RY*(16)C4 123 0.000012198 - 1.729012097
108 RY*(17)C4 124 0.000004334 - 1.996989956
109 RY*(18)C4 125 0.000000000 - 2.292615346
110 RY*(19)C4 126 0.000000000 - 1.277999224
111 RY*(20)C4 127 0.000000000 - 2.816532753
112 RY*(21)C4 128 -0.000000000 - 2.205341514
113 RY*(22)C4 129 0.000001129 - 3.518216429
114 RY*(1)C5 130 0.007018052 - 1.183370844
115 RY*(2)C5 131 0.003130427 - 1.486913260
116 RY*(3)C5 132 0.001732553 - 1.620749863
117 RY*(4)C5 133 0.001398255 - 1.846381505
118 RY*(5)C5 134 0.001113505 - 2.784811934
119 RY*(6)C5 135 0.000715417 - 1.953615572
120 RY*(7)C5 136 0.000483252 - 2.782504961
121 RY*(8)C5 137 0.000301198 - 1.101531803
122 RY*(9)C5 138 0.000275343 - 2.154651865
123 RY*(10)C5 139 0.000163341 - 1.694542776
124 RY*(11)C5 140 0.000106411 - 5.719063598
125 RY*(12)C5 141 0.000057467 - 3.143468666
126 RY*(13)C5 142 0.000031755 - 3.049562957
127 RY*(14)C5 143 0.000018953 - 3.076401720
128 RY*(15)C5 144 0.000001281 - 13.967560307
129 RY*(16)C5 145 0.000000000 - 1.721147243
130 RY*(17)C5 146 0.000000000 - 0.539892297
131 RY*(18)C5 147 -0.000000000 - 1.935271159
132 RY*(19)C5 148 0.000000000 - 2.757459794
133 RY*(20)C5 149 0.000003653 - 2.643734704
134 RY*(21)C5 150 0.000004346 - 1.618848755
135 RY*(22)C5 151 0.000001405 - 3.612198971
136 RY*(1)C6 152 0.006134656 - 1.307353267
137 RY*(2)C6 153 0.002766299 - 1.141918888
138 RY*(3)C6 154 0.001023804 - 0.441781450
139 RY*(4)C6 155 0.000971946 - 1.622198086
140 RY*(5)C6 156 0.000443973 - 1.226726006
141 RY*(6)C6 157 0.000383877 - 2.309440717
142 RY*(7)C6 158 0.000231959 - 2.669406045
143 RY*(8)C6 159 0.000197882 - 1.417816640
144 RY*(9)C6 160 0.000108760 - 1.608888476
145 RY*(10)C6 161 0.000092938 - 2.372547070
146 RY*(11)C6 162 0.000036914 - 2.420291793
147 RY*(12)C6 163 0.000041168 - 3.244560179
148 RY*(13)C6 164 0.000002795 - 20.038117915
149 RY*(14)C6 165 0.000006605 - 2.589799791
150 RY*(15)C6 166 0.000009569 - 1.762826266
151 RY*(16)C6 167 0.000000000 - 2.139481001
152 RY*(17)C6 168 0.000000000 - 1.058381842
153 RY*(18)C6 169 0.000000000 - 2.226623529
154 RY*(19)C6 170 0.000008227 - 1.683402314
155 RY*(20)C6 171 0.000008044 - 2.959303376
156 RY*(21)C6 172 -0.000000000 - 2.793686040
157 RY*(22)C6 173 0.000001068 - 3.461651934
158 RY*(1)H7 174 0.000768090 - 1.169019058
159 RY*(2)H7 175 0.000212731 - 1.953128742
160 RY*(3)H7 176 0.000162437 - 2.108545151
161 RY*(4)H7 177 0.000038689 - 2.600980965
162 RY*(5)H7 178 0.000042470 - 2.608004773
163 RY*(1)O8 179 0.002261921 - 0.813674646
164 RY*(2)O8 180 0.001760002 - 0.674197885
165 RY*(3)O8 181 0.000334049 - 1.315107725
166 RY*(4)O8 182 0.000232739 - 1.766078906
167 RY*(5)O8 183 0.000170480 - 1.910819411
168 RY*(6)O8 184 0.000082879 - 1.619592329
169 RY*(7)O8 185 0.000052739 - 3.802075828
170 RY*(8)O8 186 0.000023186 - 1.294693200
171 RY*(9)O8 187 0.000003316 - 1.713892218
172 RY*(10)O8 188 0.000003198 - 5.056962789
173 RY*(11)O8 189 0.000005733 - 1.015786638
174 RY*(12)O8 190 0.000011910 - 1.587928701
175 RY*(13)O8 191 0.000000014 - 49.681923477
176 RY*(14)O8 192 0.000000744 - 6.634040769
177 RY*(15)O8 193 0.000001119 - 1.191502453
178 RY*(16)O8 194 0.000000000 - 6.595334006
179 RY*(17)O8 195 0.000002760 - 1.717639757
180 RY*(18)O8 196 0.000000036 - 6.785365412
181 RY*(19)O8 197 0.000003364 - 3.179300052
182 RY*(20)O8 198 0.000000586 - 7.001253930
183 RY*(21)O8 199 0.000000659 - 4.776218005
184 RY*(22)O8 200 0.000000195 - 6.823308151
185 RY*(1)H9 201 0.000766671 - 1.911656211
186 RY*(2)H9 202 0.000743203 - 1.578323534
187 RY*(3)H9 203 0.000476692 - 1.556968586
188 RY*(4)H9 204 0.000246530 - 2.114304503
189 RY*(5)H9 205 0.000006349 - 2.608759160
190 RY*(1)H10 206 0.000986755 - 1.104563426
191 RY*(2)H10 207 0.000240661 - 1.936294215
192 RY*(3)H10 208 0.000157895 - 2.114405912
193 RY*(4)H10 209 0.000039623 - 2.585166508
194 RY*(5)H10 210 0.000043476 - 2.612651645
195 RY*(1)H11 211 0.000570185 - 1.119740790
196 RY*(2)H11 212 0.000202987 - 1.914628364
197 RY*(3)H11 213 0.000160669 - 2.156619021
198 RY*(4)H11 214 0.000043253 - 2.580272164
199 RY*(5)H11 215 0.000044442 - 2.640254976
200 RY*(1)H12 216 0.000483375 - 1.177336541
201 RY*(2)H12 217 0.000214169 - 1.923629963
202 RY*(3)H12 218 0.000150566 - 2.119914242
203 RY*(4)H12 219 0.000048950 - 2.550016819
204 RY*(5)H12 220 0.000028158 - 2.650014361
205 RY*(1)H13 221 0.000551325 - 1.118435759
206 RY*(2)H13 222 0.000199678 - 1.916244338
207 RY*(3)H13 223 0.000159535 - 2.161495945
208 RY*(4)H13 224 0.000045063 - 2.586097463
209 RY*(5)H13 225 0.000043602 - 2.636160923
210 BD*(1)C1-C2 0.016057132 - 0.573728099
211 BD*(1)C1-C6 0.013843053 - 0.578115407
212 BD*(2)C1-C6 0.335027979 - 0.030411542
213 BD*(1)C1-H13 0.013608133 - 0.436139026
214 BD*(1)C2-C3 0.015833697 - 0.575975556
215 BD*(2)C2-C3 0.346696511 - 0.030586446
216 BD*(1)C2-H12 0.013830412 - 0.438415891
217 BD*(1)C3-C4 0.015409342 - 0.569971853
218 BD*(1)C3-H11 0.013600765 - 0.433257520
219 BD*(1)C4-C5 0.027389982 - 0.557007775
220 BD*(2)C4-C5 0.390147858 - 0.020928131
221 BD*(1)C4-H10 0.014019678 - 0.413531683
222 BD*(1)C5-C6 0.025079423 - 0.559434401
223 BD*(1)C5-O8 0.025113441 - 0.339109254
224 BD*(1)C6-H7 0.012864432 - 0.431882464
225 BD*(1)O8-H9 0.007160987 - 0.392774814

Quote

IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE.