WebMO Job Summary

385139: C7H7O(-1) para-cresolate Cs (water, 100), 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) SCRF=(PCM,Solvent=Water) temperature=373
Method B3LYP
Stoichiometry C7H7O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -346.418586292 Hartree
Dipole Moment 10.1364 Debye
Server class (386722)
CPU time 293.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.5960550 0.18666430228
b 1.4805287 0.04938512162
c 1.1793613 0.03933925849

Partial Charges

Atom Symbol Charge
1 C -0.531568  
2 C 0.752509  
3 C -0.509871  
4 C -0.021376  
5 C 0.068423  
6 C -0.021376  
7 C -0.509871  
8 H 0.077548  
9 H 0.068468  
10 O -0.874129  
11 H 0.068468  
12 H 0.077548  
13 H 0.116200  
14 H 0.122827  
15 H 0.116200  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.03215
2 - 2 - -10.1909
3 - 2 - -10.15392
4 - 2 - -10.15085
5 - 2 - -10.15082
6 - 2 - -10.14768
7 - 2 - -10.13564
8 - 2 - -10.13563
9 - 2 - -0.94394
10 - 2 - -0.82272
11 - 2 - -0.73238
12 - 2 - -0.72068
13 - 2 - -0.64793
14 - 2 - -0.58295
15 - 2 - -0.55076
16 - 2 - -0.46303
17 - 2 - -0.44718
18 - 2 - -0.42846
19 - 2 - -0.40676
20 - 2 - -0.39372
21 - 2 - -0.37546
22 - 2 - -0.37454
23 - 2 - -0.35809
24 - 2 - -0.33334
25 - 2 - -0.32083
26 - 2 - -0.28641
27 - 2 - -0.23631
28 - 2 - -0.20861
29 - 2 - -0.16677
30 - 0 - 0.00347
31 - 0 - 0.01024
32 - 0 - 0.02358
33 - 0 - 0.02498
34 - 0 - 0.02826
35 - 0 - 0.04155
36 - 0 - 0.05524
37 - 0 - 0.0582
38 - 0 - 0.06264
39 - 0 - 0.07289
40 - 0 - 0.07595
41 - 0 - 0.08422
42 - 0 - 0.08508
43 - 0 - 0.09989
44 - 0 - 0.11687
45 - 0 - 0.12642
46 - 0 - 0.13142
47 - 0 - 0.13275
48 - 0 - 0.14313
49 - 0 - 0.14406
50 - 0 - 0.16542
51 - 0 - 0.1677
52 - 0 - 0.17444
53 - 0 - 0.17785
54 - 0 - 0.17922
55 - 0 - 0.1907
56 - 0 - 0.19822
57 - 0 - 0.20837
58 - 0 - 0.21814
59 - 0 - 0.21853
60 - 0 - 0.22026
61 - 0 - 0.2351
62 - 0 - 0.23548
63 - 0 - 0.25213
64 - 0 - 0.25368
65 - 0 - 0.2538
66 - 0 - 0.26275
67 - 0 - 0.26927
68 - 0 - 0.27672
69 - 0 - 0.28202
70 - 0 - 0.305
71 - 0 - 0.32095
72 - 0 - 0.3318
73 - 0 - 0.33834
74 - 0 - 0.35844
75 - 0 - 0.37952
76 - 0 - 0.3862
77 - 0 - 0.41159
78 - 0 - 0.43821
79 - 0 - 0.47092
80 - 0 - 0.48136
81 - 0 - 0.51513
82 - 0 - 0.52182
83 - 0 - 0.52982
84 - 0 - 0.5398
85 - 0 - 0.5474
86 - 0 - 0.5475
87 - 0 - 0.55508
88 - 0 - 0.5623
89 - 0 - 0.58951
90 - 0 - 0.5947
91 - 0 - 0.60648
92 - 0 - 0.61469
93 - 0 - 0.62017
94 - 0 - 0.64158
95 - 0 - 0.64179
96 - 0 - 0.64931
97 - 0 - 0.66254
98 - 0 - 0.66869
99 - 0 - 0.69278
100 - 0 - 0.69383
101 - 0 - 0.71684
102 - 0 - 0.72283
103 - 0 - 0.73358
104 - 0 - 0.75548
105 - 0 - 0.76069
106 - 0 - 0.78736
107 - 0 - 0.79101
108 - 0 - 0.79526
109 - 0 - 0.8171
110 - 0 - 0.83008
111 - 0 - 0.84136
112 - 0 - 0.8459
113 - 0 - 0.8762
114 - 0 - 0.87761
115 - 0 - 0.88474
116 - 0 - 0.89138
117 - 0 - 0.89965
118 - 0 - 0.94371
119 - 0 - 0.9907
120 - 0 - 1.0209
121 - 0 - 1.04583
122 - 0 - 1.05502
123 - 0 - 1.10674
124 - 0 - 1.12189
125 - 0 - 1.13465
126 - 0 - 1.1438
127 - 0 - 1.16179
128 - 0 - 1.20007
129 - 0 - 1.21838
130 - 0 - 1.23706
131 - 0 - 1.24982
132 - 0 - 1.25268
133 - 0 - 1.27747
134 - 0 - 1.2859
135 - 0 - 1.29577
136 - 0 - 1.33091
137 - 0 - 1.35969
138 - 0 - 1.36667
139 - 0 - 1.37205
140 - 0 - 1.40108
141 - 0 - 1.40453
142 - 0 - 1.4074
143 - 0 - 1.49666
144 - 0 - 1.50198
145 - 0 - 1.54533
146 - 0 - 1.55102
147 - 0 - 1.58857
148 - 0 - 1.64386
149 - 0 - 1.67026
150 - 0 - 1.67876
151 - 0 - 1.71499
152 - 0 - 1.73169
153 - 0 - 1.793
154 - 0 - 1.81166
155 - 0 - 1.82139
156 - 0 - 1.825
157 - 0 - 1.82926
158 - 0 - 1.86596
159 - 0 - 1.92848
160 - 0 - 1.96776
161 - 0 - 1.994
162 - 0 - 2.02253
163 - 0 - 2.07068
164 - 0 - 2.16388
165 - 0 - 2.22955
166 - 0 - 2.23879
167 - 0 - 2.25116
168 - 0 - 2.30564
169 - 0 - 2.36666
170 - 0 - 2.36738
171 - 0 - 2.39258
172 - 0 - 2.41605
173 - 0 - 2.51122
174 - 0 - 2.51383
175 - 0 - 2.61144
176 - 0 - 2.66679
177 - 0 - 2.67393
178 - 0 - 2.69128
179 - 0 - 2.696
180 - 0 - 2.72404
181 - 0 - 2.76905
182 - 0 - 2.77436
183 - 0 - 2.78324
184 - 0 - 2.78747
185 - 0 - 2.82953
186 - 0 - 2.88415
187 - 0 - 2.90017
188 - 0 - 2.90914
189 - 0 - 2.91927
190 - 0 - 2.98758
191 - 0 - 3.06329
192 - 0 - 3.0874
193 - 0 - 3.11805
194 - 0 - 3.12765
195 - 0 - 3.15013
196 - 0 - 3.1769
197 - 0 - 3.17732
198 - 0 - 3.24209
199 - 0 - 3.26549
200 - 0 - 3.29182
201 - 0 - 3.34636
202 - 0 - 3.34893
203 - 0 - 3.36841
204 - 0 - 3.38396
205 - 0 - 3.38558
206 - 0 - 3.39121
207 - 0 - 3.45747
208 - 0 - 3.45848
209 - 0 - 3.47423
210 - 0 - 3.49379
211 - 0 - 3.53998
212 - 0 - 3.54897
213 - 0 - 3.58491
214 - 0 - 3.58831
215 - 0 - 3.59498
216 - 0 - 3.61279
217 - 0 - 3.65583
218 - 0 - 3.6607
219 - 0 - 3.67777
220 - 0 - 3.68915
221 - 0 - 3.71633
222 - 0 - 3.75373
223 - 0 - 3.78227
224 - 0 - 3.79239
225 - 0 - 3.80805
226 - 0 - 3.85137
227 - 0 - 3.87031
228 - 0 - 3.94285
229 - 0 - 3.96044
230 - 0 - 3.9837
231 - 0 - 4.08863
232 - 0 - 4.10636
233 - 0 - 4.11208
234 - 0 - 4.19096
235 - 0 - 4.2695
236 - 0 - 4.31274
237 - 0 - 4.46135
238 - 0 - 4.55323
239 - 0 - 4.69256
240 - 0 - 4.79196
241 - 0 - 4.8627
242 - 0 - 5.13007
243 - 0 - 5.19822
244 - 0 - 5.45224
245 - 0 - 5.99505
246 - 0 - 6.87998
247 - 0 - 6.93953
248 - 0 - 7.09454
249 - 0 - 7.32526
250 - 0 - 7.33093
251 - 0 - 23.69275
252 - 0 - 23.9498
253 - 0 - 24.0378
254 - 0 - 24.07454
255 - 0 - 24.12584
256 - 0 - 24.15308
257 - 0 - 24.23635
258 - 0 - 50.11186
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58070  
2 C -0.13951  
3 C -0.21364  
4 C -0.32720  
5 C 0.34175  
6 C -0.32720  
7 C -0.21364  
8 H 0.19334  
9 H 0.18799  
10 O -0.89870  
11 H 0.18799  
12 H 0.19334  
13 H 0.20001  
14 H 0.19617  
15 H 0.20001  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999314041 - -10.009802653
2 C1 Val(2S) 1.074080537 - -0.225685702
3 C1 Ryd(3S) 0.000532511 - 0.869114671
4 C1 Ryd(4S) 0.000051761 - 1.065640006
5 C1 Ryd(5S) 0.000002664 - 22.822682737
6 C1 Val(2p) 1.201707524 - -0.081059073
7 C1 Ryd(4p) 0.000384657 - 0.536897401
8 C1 Ryd(3p) 0.000048867 - 0.264671672
9 C1 Ryd(5p) 0.000053519 - 3.149465993
10 C1 Val(2p) 1.085015430 - -0.071198245
11 C1 Ryd(4p) 0.001002578 - 0.537338394
12 C1 Ryd(3p) 0.000303980 - 0.331897704
13 C1 Ryd(5p) 0.000098350 - 3.247707104
14 C1 Val(2p) 1.209094524 - -0.079724484
15 C1 Ryd(4p) 0.003614079 - 0.599391015
16 C1 Ryd(3p) 0.000120178 - 0.293088706
17 C1 Ryd(5p) 0.000039000 - 3.316158085
18 C1 Ryd(3d) 0.000922279 - 1.699675231
19 C1 Ryd(4d) 0.000008248 - 2.764512026
20 C1 Ryd(3d) 0.001006327 - 1.790878712
21 C1 Ryd(4d) 0.000047219 - 2.918124852
22 C1 Ryd(3d) 0.000454051 - 1.826119651
23 C1 Ryd(4d) 0.000116355 - 2.969382675
24 C1 Ryd(3d) 0.001395893 - 1.939960054
25 C1 Ryd(4d) 0.000105015 - 3.144813056
26 C1 Ryd(3d) 0.001131220 - 1.853585169
27 C1 Ryd(4d) 0.000052511 - 3.018940902
28 C2 Cor(1S) 1.999018209 - -10.001966096
29 C2 Val(2S) 0.879899874 - -0.109060520
30 C2 Ryd(3S) 0.000553412 - 1.067603200
31 C2 Ryd(4S) 0.000180042 - 1.198542941
32 C2 Ryd(5S) 0.000008476 - 21.526648331
33 C2 Val(2p) 1.097208387 - -0.078009842
34 C2 Ryd(4p) 0.002722174 - 0.565313763
35 C2 Ryd(3p) 0.000500009 - 0.400193626
36 C2 Ryd(5p) 0.000062251 - 2.803024733
37 C2 Val(2p) 1.056722118 - -0.032650713
38 C2 Ryd(4p) 0.005832737 - 1.291450331
39 C2 Ryd(3p) 0.000340568 - 0.674378290
40 C2 Ryd(5p) 0.000123161 - 3.513313970
41 C2 Val(2p) 1.087098808 - -0.028526442
42 C2 Ryd(4p) 0.003616185 - 0.978369195
43 C2 Ryd(3p) 0.000575532 - 0.479074650
44 C2 Ryd(5p) 0.000179653 - 3.713702101
45 C2 Ryd(3d) 0.000213894 - 1.139573130
46 C2 Ryd(4d) 0.000300836 - 3.518276468
47 C2 Ryd(3d) 0.000023311 - 1.186767095
48 C2 Ryd(4d) 0.000338862 - 3.469164749
49 C2 Ryd(3d) 0.000667561 - 1.994286900
50 C2 Ryd(4d) 0.000904249 - 3.737925890
51 C2 Ryd(3d) 0.000728088 - 1.617270146
52 C2 Ryd(4d) 0.000191846 - 3.609390817
53 C2 Ryd(3d) 0.000959863 - 2.215791781
54 C2 Ryd(4d) 0.000536570 - 3.588884704
55 C3 Cor(1S) 1.999058764 - -9.999610962
56 C3 Val(2S) 0.938058335 - -0.130998237
57 C3 Ryd(4S) 0.001210288 - 1.279720147
58 C3 Ryd(3S) 0.000122699 - 0.873697727
59 C3 Ryd(5S) 0.000013693 - 21.458327353
60 C3 Val(2p) 1.019816621 - -0.088416185
61 C3 Ryd(4p) 0.001336227 - 0.519542736
62 C3 Ryd(3p) 0.000522907 - 0.364811430
63 C3 Ryd(5p) 0.000015038 - 2.796896773
64 C3 Val(2p) 1.097113458 - -0.029215870
65 C3 Ryd(4p) 0.004482834 - 0.973017384
66 C3 Ryd(3p) 0.000291236 - 0.640799176
67 C3 Ryd(5p) 0.000137788 - 3.466950872
68 C3 Val(2p) 1.140308583 - -0.026244629
69 C3 Ryd(4p) 0.005831964 - 1.049044836
70 C3 Ryd(3p) 0.000321167 - 0.561416387
71 C3 Ryd(5p) 0.000097178 - 3.365717231
72 C3 Ryd(3d) 0.000351506 - 1.592733607
73 C3 Ryd(4d) 0.000176617 - 2.915882061
74 C3 Ryd(3d) 0.000280817 - 1.550605015
75 C3 Ryd(4d) 0.000061747 - 2.861513368
76 C3 Ryd(3d) 0.000776727 - 2.280203948
77 C3 Ryd(4d) 0.000668535 - 3.547601814
78 C3 Ryd(3d) 0.001196818 - 2.200885097
79 C3 Ryd(4d) 0.000096052 - 3.346456444
80 C3 Ryd(3d) 0.000927886 - 2.032336572
81 C3 Ryd(4d) 0.000362473 - 3.409636335
82 C4 Cor(1S) 1.999060349 - -9.992145686
83 C4 Val(2S) 0.965242131 - -0.142133474
84 C4 Ryd(4S) 0.002169222 - 1.100123851
85 C4 Ryd(3S) 0.000096887 - 0.678207737
86 C4 Ryd(5S) 0.000011986 - 22.105498055
87 C4 Val(2p) 1.111937655 - -0.088074904
88 C4 Ryd(4p) 0.003571156 - 0.493925350
89 C4 Ryd(3p) 0.000777142 - 0.452284005
90 C4 Ryd(5p) 0.000026547 - 2.719124146
91 C4 Val(2p) 1.087418113 - -0.021219024
92 C4 Ryd(4p) 0.006286052 - 0.942469021
93 C4 Ryd(3p) 0.000252415 - 0.811606262
94 C4 Ryd(5p) 0.000156260 - 3.297256711
95 C4 Val(2p) 1.139272557 - -0.026344624
96 C4 Ryd(4p) 0.004623688 - 1.100835394
97 C4 Ryd(3p) 0.000744435 - 0.784962534
98 C4 Ryd(5p) 0.000136407 - 3.272791449
99 C4 Ryd(3d) 0.000251761 - 1.364068613
100 C4 Ryd(4d) 0.000166817 - 3.155361402
101 C4 Ryd(3d) 0.000464168 - 1.299474278
102 C4 Ryd(4d) 0.000046309 - 3.090354885
103 C4 Ryd(3d) 0.000910212 - 2.154983309
104 C4 Ryd(4d) 0.000635860 - 3.693204350
105 C4 Ryd(3d) 0.001261565 - 2.094926825
106 C4 Ryd(4d) 0.000087358 - 3.512623346
107 C4 Ryd(3d) 0.001414320 - 1.817511157
108 C4 Ryd(4d) 0.000182496 - 3.589286941
109 C5 Cor(1S) 1.998975345 - -10.058279108
110 C5 Val(2S) 0.820437833 - -0.077529021
111 C5 Ryd(3S) 0.003034795 - 1.419691121
112 C5 Ryd(4S) 0.000031868 - 2.288543625
113 C5 Ryd(5S) 0.000019053 - 19.277367195
114 C5 Val(2p) 0.904714839 - -0.065424210
115 C5 Ryd(4p) 0.001406938 - 0.728148946
116 C5 Ryd(3p) 0.000417431 - 0.322769609
117 C5 Ryd(5p) 0.000073454 - 2.630481739
118 C5 Val(2p) 0.836531356 - 0.015748725
119 C5 Ryd(4p) 0.017018511 - 1.197359356
120 C5 Ryd(3p) 0.000404021 - 0.497317366
121 C5 Ryd(5p) 0.000082115 - 3.090775928
122 C5 Val(2p) 1.063999359 - -0.015819911
123 C5 Ryd(4p) 0.004343056 - 1.400544345
124 C5 Ryd(3p) 0.000244957 - 0.411901719
125 C5 Ryd(5p) 0.000291262 - 2.637503230
126 C5 Ryd(4d) 0.001505844 - 2.732110598
127 C5 Ryd(3d) 0.000190749 - 1.931845239
128 C5 Ryd(4d) 0.000213551 - 2.673441345
129 C5 Ryd(3d) 0.000037047 - 1.940055982
130 C5 Ryd(4d) 0.001765986 - 3.089461025
131 C5 Ryd(3d) 0.000254766 - 3.007127168
132 C5 Ryd(4d) 0.000688597 - 3.023393889
133 C5 Ryd(3d) 0.000290812 - 2.403145050
134 C5 Ryd(4d) 0.000603930 - 3.122980847
135 C5 Ryd(3d) 0.000673128 - 2.899157767
136 C6 Cor(1S) 1.999060349 - -9.992145686
137 C6 Val(2S) 0.965242131 - -0.142133474
138 C6 Ryd(4S) 0.002169222 - 1.100123852
139 C6 Ryd(3S) 0.000096887 - 0.678207762
140 C6 Ryd(5S) 0.000011986 - 22.105498030
141 C6 Val(2p) 1.111937655 - -0.088074904
142 C6 Ryd(4p) 0.003571156 - 0.493925350
143 C6 Ryd(3p) 0.000777142 - 0.452284005
144 C6 Ryd(5p) 0.000026547 - 2.719124146
145 C6 Val(2p) 1.087418113 - -0.021219024
146 C6 Ryd(4p) 0.006286052 - 0.942469021
147 C6 Ryd(3p) 0.000252415 - 0.811606261
148 C6 Ryd(5p) 0.000156260 - 3.297256712
149 C6 Val(2p) 1.139272557 - -0.026344624
150 C6 Ryd(4p) 0.004623688 - 1.100835394
151 C6 Ryd(3p) 0.000744435 - 0.784962534
152 C6 Ryd(5p) 0.000136407 - 3.272791449
153 C6 Ryd(3d) 0.000251761 - 1.364068613
154 C6 Ryd(4d) 0.000166817 - 3.155361402
155 C6 Ryd(3d) 0.000464168 - 1.299474278
156 C6 Ryd(4d) 0.000046309 - 3.090354885
157 C6 Ryd(3d) 0.000910212 - 2.154983309
158 C6 Ryd(4d) 0.000635860 - 3.693204350
159 C6 Ryd(3d) 0.001261565 - 2.094926825
160 C6 Ryd(4d) 0.000087358 - 3.512623346
161 C6 Ryd(3d) 0.001414320 - 1.817511157
162 C6 Ryd(4d) 0.000182496 - 3.589286941
163 C7 Cor(1S) 1.999058764 - -9.999610962
164 C7 Val(2S) 0.938058335 - -0.130998237
165 C7 Ryd(4S) 0.001210288 - 1.279720131
166 C7 Ryd(3S) 0.000122699 - 0.873697372
167 C7 Ryd(5S) 0.000013693 - 21.458327724
168 C7 Val(2p) 1.019816621 - -0.088416185
169 C7 Ryd(4p) 0.001336227 - 0.519542736
170 C7 Ryd(3p) 0.000522907 - 0.364811430
171 C7 Ryd(5p) 0.000015038 - 2.796896773
172 C7 Val(2p) 1.097113458 - -0.029215870
173 C7 Ryd(4p) 0.004482834 - 0.973017384
174 C7 Ryd(3p) 0.000291236 - 0.640799177
175 C7 Ryd(5p) 0.000137788 - 3.466950871
176 C7 Val(2p) 1.140308583 - -0.026244629
177 C7 Ryd(4p) 0.005831964 - 1.049044836
178 C7 Ryd(3p) 0.000321167 - 0.561416388
179 C7 Ryd(5p) 0.000097178 - 3.365717230
180 C7 Ryd(3d) 0.000351506 - 1.592733607
181 C7 Ryd(4d) 0.000176617 - 2.915882061
182 C7 Ryd(3d) 0.000280817 - 1.550605015
183 C7 Ryd(4d) 0.000061747 - 2.861513368
184 C7 Ryd(3d) 0.000776727 - 2.280203948
185 C7 Ryd(4d) 0.000668535 - 3.547601814
186 C7 Ryd(3d) 0.001196818 - 2.200885097
187 C7 Ryd(4d) 0.000096052 - 3.346456444
188 C7 Ryd(3d) 0.000927886 - 2.032336572
189 C7 Ryd(4d) 0.000362473 - 3.409636335
190 H8 Val(1S) 0.804905854 - 0.063602645
191 H8 Ryd(2S) 0.000943055 - 1.292500299
192 H8 Ryd(3S) 0.000150481 - 1.812734092
193 H8 Ryd(2p) 0.000185568 - 1.952586066
194 H8 Ryd(2p) 0.000136421 - 2.681731333
195 H8 Ryd(2p) 0.000339069 - 2.859375109
196 H9 Val(1S) 0.807809556 - 0.066743244
197 H9 Ryd(2S) 0.003425532 - 0.360674809
198 H9 Ryd(3S) 0.000187695 - 2.341754842
199 H9 Ryd(2p) 0.000251580 - 1.958473131
200 H9 Ryd(2p) 0.000105326 - 2.709291843
201 H9 Ryd(2p) 0.000230365 - 2.860304476
202 O10 Cor(1S) 1.999808099 - -18.797710036
203 O10 Val(2S) 1.714912626 - -0.817074988
204 O10 Ryd(3S) 0.000610001 - 1.390191168
205 O10 Ryd(4S) 0.000133605 - 1.518201658
206 O10 Ryd(5S) 0.000000216 - 49.733106394
207 O10 Val(2p) 1.704274738 - -0.202729536
208 O10 Ryd(3p) 0.001843502 - 0.399483232
209 O10 Ryd(4p) 0.000089104 - 1.250465554
210 O10 Ryd(5p) 0.000004860 - 4.990187566
211 O10 Val(2p) 1.536805399 - -0.227906802
212 O10 Ryd(3p) 0.001424072 - 0.476083913
213 O10 Ryd(4p) 0.000166878 - 1.750363269
214 O10 Ryd(5p) 0.000043248 - 5.176454629
215 O10 Val(2p) 1.919085554 - -0.204213545
216 O10 Ryd(3p) 0.005714459 - 0.522139699
217 O10 Ryd(4p) 0.000020494 - 1.636492700
218 O10 Ryd(5p) 0.000003395 - 5.201848365
219 O10 Ryd(3d) 0.003455353 - 1.853503946
220 O10 Ryd(4d) 0.000030539 - 7.029451247
221 O10 Ryd(3d) 0.000054511 - 1.628587965
222 O10 Ryd(4d) 0.000002238 - 6.859855519
223 O10 Ryd(3d) 0.004210143 - 1.973867085
224 O10 Ryd(4d) 0.000075721 - 7.115215830
225 O10 Ryd(3d) 0.004311245 - 2.027479505
226 O10 Ryd(4d) 0.000021600 - 7.058301291
227 O10 Ryd(3d) 0.001596612 - 1.777279059
228 O10 Ryd(4d) 0.000005323 - 6.920680695
229 H11 Val(1S) 0.807809556 - 0.066743244
230 H11 Ryd(2S) 0.003425532 - 0.360674809
231 H11 Ryd(3S) 0.000187695 - 2.341754842
232 H11 Ryd(2p) 0.000251580 - 1.958473131
233 H11 Ryd(2p) 0.000105326 - 2.709291843
234 H11 Ryd(2p) 0.000230365 - 2.860304476
235 H12 Val(1S) 0.804905854 - 0.063602645
236 H12 Ryd(2S) 0.000943055 - 1.292500299
237 H12 Ryd(3S) 0.000150481 - 1.812734092
238 H12 Ryd(2p) 0.000185568 - 1.952586066
239 H12 Ryd(2p) 0.000136421 - 2.681731333
240 H12 Ryd(2p) 0.000339069 - 2.859375109
241 H13 Val(1S) 0.798656149 - 0.044381663
242 H13 Ryd(2S) 0.000791955 - 0.694649163
243 H13 Ryd(3S) 0.000089334 - 2.134322797
244 H13 Ryd(2p) 0.000131254 - 2.151413194
245 H13 Ryd(2p) 0.000142033 - 2.253231495
246 H13 Ryd(2p) 0.000182216 - 2.523252134
247 H14 Val(1S) 0.802221679 - 0.040892264
248 H14 Ryd(2S) 0.001035970 - 0.615448994
249 H14 Ryd(3S) 0.000096368 - 2.234407641
250 H14 Ryd(2p) 0.000234231 - 2.721490041
251 H14 Ryd(2p) 0.000133533 - 2.163271329
252 H14 Ryd(2p) 0.000103547 - 1.960574893
253 H15 Val(1S) 0.798656149 - 0.044381663
254 H15 Ryd(2S) 0.000791955 - 0.694649163
255 H15 Ryd(3S) 0.000089334 - 2.134322797
256 H15 Ryd(2p) 0.000131254 - 2.151413194
257 H15 Ryd(2p) 0.000142033 - 2.253231495
258 H15 Ryd(2p) 0.000182216 - 2.523252134

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.98%)p2.22(68.92%)d0.00(0.10%) 0.990044834 - -0.079080664
2 BD(1)C2(C1) 2s(31.54%)p2.17(68.41%)d0.00(0.04%) 1.009982873 - -0.087822544
3 BD(1)C1(H13) 1s(23.08%)p3.33(76.83%)d0.00(0.08%) 1.195532020 - -0.120935645
4 BD(1)H13(C1) 13s(99.98%)p0.00(0.02%) 0.798852118 - 0.045855467
5 BD(1)C1(H14) 1s(22.86%)p3.37(77.05%)d0.00(0.09%) 1.194605761 - -0.122862858
6 BD(1)H14(C1) 14s(99.98%)p0.00(0.02%) 0.802408482 - 0.043072244
7 BD(1)C1(H15) 1s(23.08%)p3.33(76.83%)d0.00(0.08%) 1.195532020 - -0.120935645
8 BD(1)H15(C1) 15s(99.98%)p0.00(0.02%) 0.798852118 - 0.045855467
9 BD(1)C2(C3) 2s(34.17%)p1.92(65.76%)d0.00(0.07%) 1.008379119 - -0.035046226
10 BD(1)C3(C2) 3s(36.24%)p1.76(63.65%)d0.00(0.11%) 0.988964511 - -0.026127365
11 BD(2)C2(C3) 2s(0.01%)p1.00(99.96%)d0.00(0.03%) 1.098435287 - -0.078860076
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.020842261 - -0.089153914
13 BD(1)C2(C7) 2s(34.17%)p1.92(65.76%)d0.00(0.07%) 1.008378503 - -0.035046193
14 BD(1)C7(C2) 7s(36.24%)p1.76(63.65%)d0.00(0.11%) 0.988965069 - -0.026127235
15 BD(1)C3(C4) 3s(36.32%)p1.75(63.56%)d0.00(0.11%) 1.003865574 - -0.039808547
16 BD(1)C4(C3) 4s(36.98%)p1.70(62.91%)d0.00(0.11%) 0.988316316 - -0.025314388
17 BD(1)C3(H12) 3s(27.33%)p2.66(72.63%)d0.00(0.04%) 1.189076385 - -0.101999327
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.805272874 - 0.066350350
19 BD(1)C4(C5) 4s(34.89%)p1.86(64.99%)d0.00(0.12%) 1.024179451 - -0.046452202
20 BD(1)C5(C4) 5s(34.81%)p1.87(65.14%)d0.00(0.05%) 1.000050457 - -0.038096387
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.114864190 - -0.090752578
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.906230618 - -0.068517206
23 BD(1)C4(H11) 4s(28.02%)p2.57(71.91%)d0.00(0.07%) 1.187237692 - -0.095355453
24 BD(1)H11(C4) 11s(99.98%)p0.00(0.02%) 0.808012003 - 0.069501101
25 BD(1)C5(C6) 5s(34.81%)p1.87(65.14%)d0.00(0.05%) 1.000049743 - -0.038096068
26 BD(1)C6(C5) 6s(34.89%)p1.86(64.99%)d0.00(0.12%) 1.024179091 - -0.046451860
27 BD(1)C5(O10) 5s(30.11%)p2.32(69.80%)d0.00(0.08%) 0.727945815 - 0.015784893
28 BD(1)O10(C5) 10s(37.77%)p1.64(61.86%)d0.01(0.37%) 1.280118105 - -0.388183207
29 BD(1)C6(C7) 6s(36.98%)p1.70(62.91%)d0.00(0.11%) 0.988317559 - -0.025314481
30 BD(1)C7(C6) 7s(36.32%)p1.75(63.57%)d0.00(0.11%) 1.003864832 - -0.039808377
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.114754688 - -0.089985249
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.020927055 - -0.090047009
33 BD(1)C6(H9) 6s(28.02%)p2.57(71.91%)d0.00(0.07%) 1.187237317 - -0.095355032
34 BD(1)H9(C6) 9s(99.98%)p0.00(0.02%) 0.808012003 - 0.069501101
35 BD(1)C7(H8) 7s(27.33%)p2.66(72.63%)d0.00(0.04%) 1.189088546 - -0.102000333
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.805272874 - 0.066350350
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999311699 - -10.009738546
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999020540 - -10.002036022
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999061620 - -9.999947534
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999061198 - -9.992516023
41 CR(1)C5 s(100.00%) 1.998976337 - -10.058226250
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999061195 - -9.992515994
43 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999061619 - -9.999947530
44 CR(1)O10 s(100.00%)p0.00(0.00%) 1.999806793 - -18.798843406
45 LP(1)O10 s(62.21%)p0.61(37.74%)d0.00(0.06%) 1.979051914 - -0.651201695
46 LP(2)O10 s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.924114398 - -0.207318458
47 LP(3)O10 s(0.00%)p1.00(99.80%)d0.00(0.20%) 1.707777376 - -0.204937018
48 RY*(1)C1 s(0.00%)p1.00(97.11%)d0.03(2.89%) 0.003522826 - 0.677696790
49 RY*(2)C1 s(0.33%)p99.99(38.09%)d99.99(61.58%) 0.000892622 - 1.226823462
50 RY*(3)C1 s(7.18%)p7.74(55.54%)d5.19(37.28%) 0.000393939 - 1.026724067
51 RY*(4)C1 s(0.00%)p1.00(45.78%)d1.18(54.22%) 0.000278861 - 0.858358958
52 RY*(5)C1 s(29.72%)p1.72(51.21%)d0.64(19.07%) 0.000271687 - 2.095491389
53 RY*(6)C1 s(17.15%)p3.19(54.70%)d1.64(28.15%) 0.000107704 - 1.825082684
54 RY*(7)C1 s(0.00%)p1.00(9.79%)d9.21(90.21%) 0.000081393 - 1.260016158
55 RY*(8)C1 s(14.17%)p3.80(53.81%)d2.26(32.02%) 0.000074678 - 1.029997373
56 RY*(9)C1 s(0.64%)p99.99(67.74%)d49.53(31.62%) 0.000006160 - 1.632785937
57 RY*(10)C1 s(37.38%)p0.61(22.96%)d1.06(39.65%) 0.000005273 - 1.112154590
58 RY*(11)C1 s(1.02%)p95.95(97.45%)d1.51(1.54%) 0.000000467 - 0.248005804
59 RY*(12)C1 s(0.00%)p1.00(93.75%)d0.07(6.25%) 0.000004121 - 3.153370589
60 RY*(13)C1 s(0.03%)p99.99(94.73%)d99.99(5.23%) 0.000000172 - 3.144863676
61 RY*(14)C1 s(0.37%)p5.18(1.93%)d99.99(97.70%) 0.000000674 - 2.881714944
62 RY*(15)C1 s(81.42%)p0.08(6.79%)d0.14(11.79%) 0.000004568 - 1.111335276
63 RY*(16)C1 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000000102 - 3.567908285
64 RY*(17)C1 s(0.00%)p1.00(47.17%)d1.12(52.83%) 0.000009399 - 1.097229690
65 RY*(18)C1 s(0.00%)p1.00(6.27%)d14.96(93.73%) 0.000005154 - 3.096856653
66 RY*(19)C1 s(98.78%)p0.01(0.93%)d0.00(0.29%) 0.000000669 - 22.600628652
67 RY*(20)C1 s(11.20%)p0.26(2.95%)d7.66(85.85%) 0.000005175 - 3.359023018
68 RY*(21)C1 s(0.10%)p99.99(45.61%)d99.99(54.29%) 0.000007260 - 1.271051873
69 RY*(22)C1 s(0.50%)p11.53(5.81%)d99.99(93.69%) 0.000004079 - 2.669009149
70 RY*(1)C2 s(2.26%)p38.64(87.13%)d4.71(10.61%) 0.006414965 - 1.372229372
71 RY*(2)C2 s(0.00%)p1.00(92.90%)d0.08(7.10%) 0.003056193 - 1.183220793
72 RY*(3)C2 s(2.71%)p32.40(87.86%)d3.48(9.42%) 0.002473753 - 0.683704615
73 RY*(4)C2 s(0.00%)p1.00(46.55%)d1.15(53.45%) 0.001093537 - 2.242836624
74 RY*(5)C2 s(24.53%)p0.84(20.62%)d2.24(54.84%) 0.000689832 - 2.110257602
75 RY*(6)C2 s(52.13%)p0.36(18.73%)d0.56(29.14%) 0.000439871 - 1.234948167
76 RY*(7)C2 s(3.78%)p0.41(1.54%)d25.03(94.67%) 0.000397451 - 3.279841950
77 RY*(8)C2 s(2.14%)p6.41(13.71%)d39.36(84.15%) 0.000192872 - 2.780670759
78 RY*(9)C2 s(0.00%)p1.00(58.45%)d0.71(41.55%) 0.000149637 - 2.062355993
79 RY*(10)C2 s(25.35%)p0.46(11.57%)d2.49(63.08%) 0.000109059 - 3.042031930
80 RY*(11)C2 s(22.94%)p1.27(29.16%)d2.09(47.90%) 0.000112141 - 2.316690617
81 RY*(12)C2 s(36.00%)p0.75(26.93%)d1.03(37.07%) 0.000057077 - 1.778198956
82 RY*(13)C2 s(0.00%)p1.00(37.29%)d1.68(62.71%) 0.000054281 - 2.566400353
83 RY*(14)C2 s(15.71%)p1.82(28.60%)d3.54(55.68%) 0.000032941 - 3.234041469
84 RY*(15)C2 s(0.00%)p1.00(0.21%)d99.99(99.79%) 0.000004787 - 1.361521504
85 RY*(16)C2 s(13.19%)p5.65(74.50%)d0.93(12.31%) 0.000004652 - 2.118050311
86 RY*(17)C2 s(0.02%)p99.99(55.91%)d99.99(44.07%) 0.000013138 - 1.420554304
87 RY*(18)C2 s(0.00%)p1.00(64.63%)d0.55(35.37%) 0.000010862 - 2.702678189
88 RY*(19)C2 s(0.06%)p99.99(44.50%)d99.99(55.44%) 0.000000049 - 0.788110103
89 RY*(20)C2 s(2.78%)p0.50(1.39%)d34.48(95.83%) 0.000000440 - 3.426985266
90 RY*(21)C2 s(0.03%)p99.99(97.31%)d86.39(2.66%) 0.000000006 - 2.795152079
91 RY*(22)C2 s(96.47%)p0.01(0.59%)d0.03(2.94%) 0.000002811 - 19.777063305
92 RY*(1)C3 s(1.14%)p79.60(90.45%)d7.41(8.41%) 0.006018246 - 1.286749513
93 RY*(2)C3 s(1.05%)p93.01(97.43%)d1.45(1.52%) 0.002356178 - 1.156290073
94 RY*(3)C3 s(1.60%)p39.97(63.83%)d21.65(34.57%) 0.001165093 - 1.114061469
95 RY*(4)C3 s(37.55%)p0.23(8.53%)d1.44(53.91%) 0.000764518 - 1.851314364
96 RY*(5)C3 s(2.60%)p6.38(16.58%)d31.13(80.83%) 0.000445783 - 1.982950705
97 RY*(6)C3 s(41.91%)p0.31(13.02%)d1.08(45.07%) 0.000300076 - 1.253221064
98 RY*(7)C3 s(1.64%)p32.17(52.79%)d27.77(45.57%) 0.000222087 - 2.929325236
99 RY*(8)C3 s(3.40%)p5.91(20.11%)d22.49(76.49%) 0.000139642 - 2.612560900
100 RY*(9)C3 s(27.64%)p0.40(10.93%)d2.22(61.43%) 0.000104304 - 1.765385431
101 RY*(10)C3 s(0.95%)p28.44(27.10%)d75.50(71.94%) 0.000112733 - 1.405748277
102 RY*(11)C3 s(30.63%)p1.80(55.02%)d0.47(14.36%) 0.000076397 - 1.277498558
103 RY*(12)C3 s(5.27%)p9.55(50.30%)d8.43(44.43%) 0.000048131 - 1.826884979
104 RY*(13)C3 s(24.46%)p2.15(52.54%)d0.94(23.00%) 0.000043372 - 5.590033717
105 RY*(14)C3 s(18.65%)p2.87(53.59%)d1.49(27.76%) 0.000015908 - 2.258928340
106 RY*(15)C3 s(1.61%)p6.77(10.90%)d54.32(87.49%) 0.000001476 - 1.915034184
107 RY*(16)C3 s(0.71%)p3.41(2.41%)d99.99(96.89%) 0.000001184 - 2.800616824
108 RY*(17)C3 s(85.28%)p0.13(11.48%)d0.04(3.24%) 0.000002533 - 18.010045514
109 RY*(18)C3 s(6.97%)p3.51(24.50%)d9.83(68.52%) 0.000004431 - 2.625900927
110 RY*(19)C3 s(0.04%)p99.99(94.90%)d99.99(5.06%) 0.000000313 - 0.588849820
111 RY*(20)C3 s(5.78%)p1.25(7.22%)d15.06(87.00%) 0.000002177 - 3.234852820
112 RY*(21)C3 s(0.00%)p1.00(92.95%)d0.08(7.05%) 0.000000116 - 2.865482159
113 RY*(22)C3 s(1.24%)p35.05(43.61%)d44.33(55.15%) 0.000002908 - 2.718612245
114 RY*(1)C4 s(0.39%)p99.99(89.14%)d27.06(10.47%) 0.005555920 - 1.368506865
115 RY*(2)C4 s(2.70%)p35.31(95.38%)d0.71(1.92%) 0.003284818 - 0.946150269
116 RY*(3)C4 s(0.08%)p99.99(97.31%)d30.71(2.60%) 0.001689610 - 0.520895808
117 RY*(4)C4 s(88.17%)p0.08(6.97%)d0.06(4.86%) 0.001187620 - 1.105627762
118 RY*(5)C4 s(1.39%)p11.13(15.41%)d60.07(83.20%) 0.000566414 - 2.204913317
119 RY*(6)C4 s(0.09%)p86.51(7.46%)d99.99(92.45%) 0.000456758 - 1.506933330
120 RY*(7)C4 s(1.58%)p26.18(41.46%)d35.98(56.96%) 0.000265072 - 2.724221130
121 RY*(8)C4 s(0.76%)p6.55(5.00%)d99.99(94.23%) 0.000233525 - 2.019752619
122 RY*(9)C4 s(24.70%)p2.14(52.84%)d0.91(22.47%) 0.000155212 - 1.967828995
123 RY*(10)C4 s(0.59%)p46.62(27.35%)d99.99(72.07%) 0.000053747 - 2.435285123
124 RY*(11)C4 s(3.93%)p1.76(6.92%)d22.67(89.15%) 0.000039842 - 3.312143627
125 RY*(12)C4 s(10.92%)p6.42(70.11%)d1.74(18.97%) 0.000016492 - 3.982886543
126 RY*(13)C4 s(1.99%)p25.91(51.46%)d23.43(46.55%) 0.000015444 - 2.498607709
127 RY*(14)C4 s(0.24%)p17.66(4.17%)d99.99(95.59%) 0.000000586 - 2.175803762
128 RY*(15)C4 s(0.03%)p99.99(88.71%)d99.99(11.26%) 0.000000338 - 0.514584964
129 RY*(16)C4 s(0.06%)p36.23(2.24%)d99.99(97.70%) 0.000000151 - 3.050875705
130 RY*(17)C4 s(0.56%)p99.99(95.90%)d6.27(3.53%) 0.000002582 - 0.994638510
131 RY*(18)C4 s(22.78%)p0.20(4.46%)d3.19(72.76%) 0.000009817 - 2.559511452
132 RY*(19)C4 s(0.07%)p99.99(98.77%)d17.05(1.16%) 0.000000313 - 2.779576434
133 RY*(20)C4 s(2.07%)p4.42(9.14%)d42.95(88.80%) 0.000002061 - 3.593142022
134 RY*(21)C4 s(48.49%)p0.45(21.72%)d0.61(29.79%) 0.000007336 - 1.791565285
135 RY*(22)C4 s(88.54%)p0.09(8.28%)d0.04(3.18%) 0.000001366 - 19.457901322
136 RY*(1)C5 s(6.42%)p14.39(92.32%)d0.20(1.27%) 0.013819905 - 1.123494597
137 RY*(2)C5 s(0.00%)p1.00(89.52%)d0.12(10.48%) 0.004757608 - 1.813484381
138 RY*(3)C5 s(0.26%)p19.06(5.04%)d99.99(94.69%) 0.001822642 - 2.307284433
139 RY*(4)C5 s(58.61%)p0.13(7.52%)d0.58(33.86%) 0.001539703 - 1.484423876
140 RY*(5)C5 s(0.00%)p1.00(31.86%)d2.14(68.14%) 0.001499276 - 2.533933705
141 RY*(6)C5 s(7.81%)p0.57(4.47%)d11.24(87.72%) 0.000559557 - 2.257448688
142 RY*(7)C5 s(0.01%)p28.77(0.40%)d99.99(99.58%) 0.000305781 - 3.317405926
143 RY*(8)C5 s(4.30%)p18.36(78.88%)d3.92(16.83%) 0.000206748 - 1.054791458
144 RY*(9)C5 s(0.00%)p1.00(32.68%)d2.06(67.32%) 0.000179814 - 2.405982871
145 RY*(10)C5 s(24.92%)p0.76(18.86%)d2.26(56.22%) 0.000162531 - 2.254024664
146 RY*(11)C5 s(15.85%)p0.19(2.97%)d5.12(81.17%) 0.000080777 - 5.134112921
147 RY*(12)C5 s(0.00%)p1.00(67.70%)d0.48(32.30%) 0.000006410 - 1.658634144
148 RY*(13)C5 s(0.00%)p1.00(78.27%)d0.28(21.73%) 0.000014711 - 2.127567379
149 RY*(14)C5 s(68.88%)p0.02(1.40%)d0.43(29.72%) 0.000016051 - 5.221404358
150 RY*(15)C5 s(0.00%)p1.00(99.73%)d0.00(0.27%) 0.000001812 - 0.393553244
151 RY*(16)C5 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000224 - 1.281347451
152 RY*(17)C5 s(0.00%)p1.00(98.73%)d0.01(1.27%) 0.000000062 - 2.753312442
153 RY*(18)C5 s(7.38%)p9.87(72.84%)d2.68(19.78%) 0.000007891 - 1.225941845
154 RY*(19)C5 s(0.14%)p99.99(90.35%)d68.03(9.51%) 0.000009297 - 3.234223717
155 RY*(20)C5 s(23.37%)p0.71(16.65%)d2.57(59.98%) 0.000004273 - 2.441195136
156 RY*(21)C5 s(82.30%)p0.00(0.26%)d0.21(17.44%) 0.000002495 - 14.688580596
157 RY*(22)C5 s(0.01%)p1.00(9.52%)d9.50(90.47%) 0.000000061 - 1.998822752
158 RY*(1)C6 s(0.39%)p99.99(89.14%)d27.06(10.47%) 0.005555957 - 1.368501921
159 RY*(2)C6 s(2.70%)p35.31(95.38%)d0.71(1.92%) 0.003284812 - 0.946153215
160 RY*(3)C6 s(0.10%)p99.99(95.72%)d43.91(4.19%) 0.001827257 - 0.569715398
161 RY*(4)C6 s(88.17%)p0.08(6.97%)d0.06(4.86%) 0.001187583 - 1.105720484
162 RY*(5)C6 s(1.39%)p11.11(15.41%)d59.99(83.20%) 0.000566440 - 2.205009973
163 RY*(6)C6 s(0.06%)p99.99(8.91%)d99.99(91.03%) 0.000440673 - 1.372362110
164 RY*(7)C6 s(1.59%)p26.05(41.50%)d35.72(56.90%) 0.000265063 - 2.725019115
165 RY*(8)C6 s(0.90%)p5.96(5.34%)d99.99(93.77%) 0.000221044 - 2.098089887
166 RY*(9)C6 s(24.56%)p2.14(52.61%)d0.93(22.83%) 0.000155126 - 1.972575863
167 RY*(10)C6 s(0.59%)p46.52(27.33%)d99.99(72.08%) 0.000053741 - 2.435321390
168 RY*(11)C6 s(3.93%)p1.76(6.92%)d22.67(89.15%) 0.000039842 - 3.312125934
169 RY*(12)C6 s(10.92%)p6.42(70.05%)d1.74(19.03%) 0.000016490 - 3.982529976
170 RY*(13)C6 s(1.99%)p25.92(51.53%)d23.38(46.49%) 0.000015439 - 2.500682644
171 RY*(14)C6 s(0.21%)p19.37(4.02%)d99.99(95.77%) 0.000000563 - 2.170776215
172 RY*(15)C6 s(0.03%)p99.99(88.49%)d99.99(11.48%) 0.000000341 - 0.518700210
173 RY*(16)C6 s(0.06%)p40.21(2.43%)d99.99(97.51%) 0.000000147 - 3.048164103
174 RY*(17)C6 s(0.56%)p99.99(95.91%)d6.26(3.53%) 0.000002582 - 0.994634964
175 RY*(18)C6 s(22.80%)p0.20(4.47%)d3.19(72.73%) 0.000009825 - 2.558586678
176 RY*(19)C6 s(0.07%)p99.99(98.77%)d16.60(1.16%) 0.000000318 - 2.778769902
177 RY*(20)C6 s(2.09%)p4.46(9.31%)d42.44(88.60%) 0.000002077 - 3.596965121
178 RY*(21)C6 s(48.47%)p0.45(21.72%)d0.61(29.81%) 0.000007334 - 1.792147571
179 RY*(22)C6 s(88.54%)p0.09(8.29%)d0.04(3.18%) 0.000001366 - 19.458031851
180 RY*(1)C7 s(1.14%)p79.68(90.45%)d7.41(8.41%) 0.006018458 - 1.286754185
181 RY*(2)C7 s(1.06%)p92.33(97.42%)d1.44(1.52%) 0.002356251 - 1.156051754
182 RY*(3)C7 s(1.88%)p34.08(64.15%)d18.05(33.97%) 0.001024796 - 1.097067616
183 RY*(4)C7 s(37.34%)p0.23(8.77%)d1.44(53.89%) 0.000767057 - 1.843100880
184 RY*(5)C7 s(2.23%)p7.55(16.83%)d36.30(80.94%) 0.000485953 - 2.039879627
185 RY*(6)C7 s(42.22%)p0.31(13.02%)d1.06(44.76%) 0.000299674 - 1.256806764
186 RY*(7)C7 s(1.70%)p30.96(52.72%)d26.77(45.58%) 0.000221898 - 2.925195199
187 RY*(8)C7 s(3.41%)p5.90(20.10%)d22.46(76.49%) 0.000139641 - 2.612746054
188 RY*(9)C7 s(5.76%)p3.85(22.13%)d12.53(72.11%) 0.000114929 - 1.429103344
189 RY*(10)C7 s(22.63%)p0.67(15.14%)d2.75(62.24%) 0.000103301 - 1.715742398
190 RY*(11)C7 s(30.80%)p1.79(55.03%)d0.46(14.17%) 0.000076398 - 1.278383400
191 RY*(12)C7 s(5.26%)p12.81(67.43%)d5.19(27.31%) 0.000052285 - 2.861790787
192 RY*(13)C7 s(24.42%)p1.45(35.45%)d1.64(40.13%) 0.000039173 - 4.549092087
193 RY*(14)C7 s(89.21%)p0.05(4.86%)d0.07(5.93%) 0.000002915 - 17.790668894
194 RY*(15)C7 s(0.33%)p21.77(7.24%)d99.99(92.43%) 0.000002013 - 1.776750617
195 RY*(16)C7 s(0.09%)p6.63(0.61%)d99.99(99.29%) 0.000001345 - 2.850563500
196 RY*(17)C7 s(0.05%)p99.99(94.16%)d99.99(5.79%) 0.000000311 - 0.572295470
197 RY*(18)C7 s(17.48%)p2.99(52.36%)d1.72(30.16%) 0.000009784 - 2.436422995
198 RY*(19)C7 s(0.01%)p1.00(94.62%)d0.06(5.37%) 0.000000139 - 2.890061816
199 RY*(20)C7 s(4.50%)p1.58(7.09%)d19.67(88.42%) 0.000002252 - 3.204517482
200 RY*(21)C7 s(2.51%)p15.28(38.40%)d23.51(59.08%) 0.000003284 - 2.866588425
201 RY*(22)C7 s(6.09%)p6.93(42.18%)d8.49(51.72%) 0.000008980 - 2.631657622
202 RY*(1)H8 s(99.57%)p0.00(0.43%) 0.000950950 - 1.276385655
203 RY*(2)H8 s(2.28%)p42.83(97.72%) 0.000185856 - 1.951842387
204 RY*(3)H8 s(91.90%)p0.09(8.10%) 0.000156800 - 1.972497399
205 RY*(4)H8 s(2.20%)p44.36(97.80%) 0.000049298 - 2.618643883
206 RY*(5)H8 s(4.09%)p23.46(95.91%) 0.000044672 - 2.776809871
207 RY*(1)H9 s(99.95%)p0.00(0.05%) 0.003433079 - 0.363517707
208 RY*(2)H9 s(0.10%)p99.99(99.90%) 0.000251620 - 1.958960934
209 RY*(3)H9 s(89.45%)p0.12(10.55%) 0.000204666 - 2.392873062
210 RY*(4)H9 s(3.21%)p30.12(96.79%) 0.000063197 - 2.758191722
211 RY*(5)H9 s(7.31%)p12.68(92.69%) 0.000045487 - 2.754197820
212 RY*(1)O10 s(0.00%)p1.00(99.06%)d0.01(0.94%) 0.004896379 - 0.594606392
213 RY*(2)O10 s(0.08%)p99.99(97.22%)d35.76(2.70%) 0.001903196 - 0.571144523
214 RY*(3)O10 s(38.80%)p1.52(59.05%)d0.06(2.14%) 0.000625904 - 0.957508648
215 RY*(4)O10 s(37.83%)p0.87(32.73%)d0.78(29.44%) 0.000144529 - 1.975565857
216 RY*(5)O10 s(0.00%)p1.00(7.19%)d12.91(92.81%) 0.000089165 - 2.683040502
217 RY*(6)O10 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000056734 - 1.792751365
218 RY*(7)O10 s(23.44%)p2.50(58.51%)d0.77(18.06%) 0.000051883 - 2.806618466
219 RY*(8)O10 s(13.35%)p2.06(27.48%)d4.43(59.18%) 0.000030348 - 1.666296735
220 RY*(9)O10 s(1.06%)p74.62(78.77%)d19.12(20.18%) 0.000018690 - 1.084379214
221 RY*(10)O10 s(0.00%)p1.00(99.35%)d0.01(0.65%) 0.000000011 - 5.061884241
222 RY*(11)O10 s(0.00%)p1.00(93.33%)d0.07(6.67%) 0.000008889 - 1.343032647
223 RY*(12)O10 s(0.00%)p1.00(99.71%)d0.00(0.29%) 0.000000215 - 5.193489940
224 RY*(13)O10 s(0.00%)p1.00(20.64%)d3.84(79.35%) 0.000000010 - 1.956766043
225 RY*(14)O10 s(0.00%)p1.00(1.57%)d62.74(98.43%) 0.000000003 - 6.918777781
226 RY*(15)O10 s(54.78%)p0.82(44.71%)d0.01(0.50%) 0.000003129 - 1.439752833
227 RY*(16)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.696070861
228 RY*(17)O10 s(26.65%)p1.92(51.25%)d0.83(22.10%) 0.000003098 - 2.508045992
229 RY*(18)O10 s(0.00%)p1.00(0.92%)d99.99(99.08%) 0.000000735 - 6.638120370
230 RY*(19)O10 s(99.84%)p0.00(0.12%)d0.00(0.04%) 0.000000020 - 49.678477178
231 RY*(20)O10 s(0.07%)p9.59(0.67%)d99.99(99.26%) 0.000000310 - 7.035566586
232 RY*(21)O10 s(3.89%)p7.28(28.35%)d17.41(67.76%) 0.000001387 - 2.812106518
233 RY*(22)O10 s(0.24%)p0.78(0.19%)d99.99(99.58%) 0.000000313 - 6.876086474
234 RY*(1)H11 s(99.95%)p0.00(0.05%) 0.003433079 - 0.363517707
235 RY*(2)H11 s(0.10%)p99.99(99.90%) 0.000251620 - 1.958960934
236 RY*(3)H11 s(89.45%)p0.12(10.55%) 0.000204666 - 2.392873062
237 RY*(4)H11 s(3.21%)p30.12(96.79%) 0.000063197 - 2.758191722
238 RY*(5)H11 s(7.31%)p12.68(92.69%) 0.000045487 - 2.754197820
239 RY*(1)H12 s(99.57%)p0.00(0.43%) 0.000950950 - 1.276385654
240 RY*(2)H12 s(2.28%)p42.83(97.72%) 0.000185856 - 1.951842387
241 RY*(3)H12 s(91.90%)p0.09(8.10%) 0.000156800 - 1.972497399
242 RY*(4)H12 s(2.20%)p44.36(97.80%) 0.000049298 - 2.618643883
243 RY*(5)H12 s(4.09%)p23.46(95.91%) 0.000044672 - 2.776809871
244 RY*(1)H13 s(96.55%)p0.04(3.45%) 0.000818387 - 0.784638881
245 RY*(2)H13 s(43.35%)p1.31(56.65%) 0.000122245 - 2.053499053
246 RY*(3)H13 s(0.97%)p99.99(99.03%) 0.000098138 - 2.003847142
247 RY*(4)H13 s(55.01%)p0.82(44.99%) 0.000066149 - 2.273734939
248 RY*(5)H13 s(4.14%)p23.13(95.86%) 0.000035904 - 2.639674964
249 RY*(1)H14 s(98.30%)p0.02(1.70%) 0.001057544 - 0.647132239
250 RY*(2)H14 s(47.33%)p1.11(52.67%) 0.000138626 - 2.055339234
251 RY*(3)H14 s(0.00%)p1.00(100.00%) 0.000103547 - 1.960574893
252 RY*(4)H14 s(50.17%)p0.99(49.83%) 0.000057307 - 2.339161911
253 RY*(5)H14 s(4.22%)p22.69(95.78%) 0.000059823 - 2.690804642
254 RY*(1)H15 s(96.55%)p0.04(3.45%) 0.000818387 - 0.784638881
255 RY*(2)H15 s(43.35%)p1.31(56.65%) 0.000122245 - 2.053499053
256 RY*(3)H15 s(0.97%)p99.99(99.03%) 0.000098138 - 2.003847142
257 RY*(4)H15 s(55.01%)p0.82(44.99%) 0.000066149 - 2.273734938
258 RY*(5)H15 s(4.14%)p23.13(95.86%) 0.000035904 - 2.639674964

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1595, 1596 1.983156386 - -0.603254565
2 BD(1)C1-H13 1597, 1598 1.987708373 - -0.485134965
3 BD(1)C1-H14 1599, 1600 1.981338859 - -0.482867078
4 BD(1)C1-H15 1601, 1602 1.987708373 - -0.485134966
5 BD(1)C2-C3 1603, 1604 1.972455843 - -0.661371318
6 BD(2)C2-C3 1605, 1606 1.690235053 - -0.223902753
7 BD(1)C2-C7 1607, 1608 1.972455676 - -0.661370357
8 BD(1)C3-C4 1609, 1610 1.977332024 - -0.672479076
9 BD(1)C3-H12 1611, 1612 1.978606992 - -0.489426643
10 BD(1)C4-C5 1613, 1614 1.977070052 - -0.637458992
11 BD(2)C4-C5 1615, 1616 1.571083179 - -0.211312052
12 BD(1)C4-H11 1617, 1618 1.981055464 - -0.484317271
13 BD(1)C5-C6 1619, 1620 1.977069681 - -0.637459706
14 BD(1)C5-O10 1621, 1622 1.993684699 - -0.908982384
15 BD(1)C6-C7 1623, 1624 1.977332303 - -0.672479499
16 BD(2)C6-C7 1625, 1626 1.769813371 - -0.231576911
17 BD(1)C6-H9 1627, 1628 1.981055985 - -0.484317397
18 BD(1)C7-H8 1629, 1630 1.978617677 - -0.489430688
19 CR(1)C1 1631 1.999311699 - -10.009738546
20 CR(1)C2 1632 1.999020540 - -10.002036022
21 CR(1)C3 1633 1.999061620 - -9.999947534
22 CR(1)C4 1634 1.999061198 - -9.992516023
23 CR(1)C5 1635 1.998976337 - -10.058226250
24 CR(1)C6 1636 1.999061195 - -9.992515994
25 CR(1)C7 1637 1.999061619 - -9.999947530
26 CR(1)O10 1638 1.999806792 - -18.798843396
27 LP(1)O10 1639 1.979051913 - -0.651201695
28 LP(2)O10 1640 1.924114398 - -0.207318458
29 LP(3)O10 1641 1.707777376 - -0.204937018
30 RY*(1)C1 1642 0.003522826 - 0.677696790
31 RY*(2)C1 1643 0.000892622 - 1.226823462
32 RY*(3)C1 1644 0.000393939 - 1.026724067
33 RY*(4)C1 1645 0.000278861 - 0.858358958
34 RY*(5)C1 1646 0.000271687 - 2.095491389
35 RY*(6)C1 1647 0.000107704 - 1.825082684
36 RY*(7)C1 1648 0.000081393 - 1.260016158
37 RY*(8)C1 1649 0.000074678 - 1.029997373
38 RY*(9)C1 1650 0.000006160 - 1.632785937
39 RY*(10)C1 1651 0.000005273 - 1.112154590
40 RY*(11)C1 1652 0.000000467 - 0.248005804
41 RY*(12)C1 1653 0.000004121 - 3.153370589
42 RY*(13)C1 1654 0.000000172 - 3.144863676
43 RY*(14)C1 1655 0.000000674 - 2.881714944
44 RY*(15)C1 1656 0.000004568 - 1.111335276
45 RY*(16)C1 1657 0.000000102 - 3.567908285
46 RY*(17)C1 1658 0.000009399 - 1.097229690
47 RY*(18)C1 1659 0.000005154 - 3.096856653
48 RY*(19)C1 1660 0.000000669 - 22.600628652
49 RY*(20)C1 1661 0.000005175 - 3.359023018
50 RY*(21)C1 1662 0.000007260 - 1.271051873
51 RY*(22)C1 1663 0.000004079 - 2.669009149
52 RY*(1)C2 1664 0.006414965 - 1.372229372
53 RY*(2)C2 1665 0.003056193 - 1.183220793
54 RY*(3)C2 1666 0.002473753 - 0.683704615
55 RY*(4)C2 1667 0.001093537 - 2.242836624
56 RY*(5)C2 1668 0.000689832 - 2.110257602
57 RY*(6)C2 1669 0.000439871 - 1.234948167
58 RY*(7)C2 1670 0.000397451 - 3.279841950
59 RY*(8)C2 1671 0.000192872 - 2.780670759
60 RY*(9)C2 1672 0.000149637 - 2.062355993
61 RY*(10)C2 1673 0.000109059 - 3.042031930
62 RY*(11)C2 1674 0.000112141 - 2.316690617
63 RY*(12)C2 1675 0.000057077 - 1.778198956
64 RY*(13)C2 1676 0.000054281 - 2.566400353
65 RY*(14)C2 1677 0.000032941 - 3.234041469
66 RY*(15)C2 1678 0.000004787 - 1.361521504
67 RY*(16)C2 1679 0.000004652 - 2.118050311
68 RY*(17)C2 1680 0.000013138 - 1.420554304
69 RY*(18)C2 1681 0.000010862 - 2.702678189
70 RY*(19)C2 1682 0.000000049 - 0.788110103
71 RY*(20)C2 1683 0.000000440 - 3.426985266
72 RY*(21)C2 1684 0.000000006 - 2.795152079
73 RY*(22)C2 1685 0.000002811 - 19.777063305
74 RY*(1)C3 1686 0.006018246 - 1.286749513
75 RY*(2)C3 1687 0.002356178 - 1.156290073
76 RY*(3)C3 1688 0.001165093 - 1.114061469
77 RY*(4)C3 1689 0.000764518 - 1.851314364
78 RY*(5)C3 1690 0.000445783 - 1.982950705
79 RY*(6)C3 1691 0.000300076 - 1.253221064
80 RY*(7)C3 1692 0.000222087 - 2.929325236
81 RY*(8)C3 1693 0.000139642 - 2.612560900
82 RY*(9)C3 1694 0.000104304 - 1.765385431
83 RY*(10)C3 1695 0.000112733 - 1.405748277
84 RY*(11)C3 1696 0.000076397 - 1.277498558
85 RY*(12)C3 1697 0.000048131 - 1.826884979
86 RY*(13)C3 1698 0.000043372 - 5.590033717
87 RY*(14)C3 1699 0.000015908 - 2.258928340
88 RY*(15)C3 1700 0.000001476 - 1.915034184
89 RY*(16)C3 1701 0.000001184 - 2.800616824
90 RY*(17)C3 1702 0.000002533 - 18.010045514
91 RY*(18)C3 1703 0.000004431 - 2.625900927
92 RY*(19)C3 1704 0.000000313 - 0.588849820
93 RY*(20)C3 1705 0.000002177 - 3.234852820
94 RY*(21)C3 1706 0.000000116 - 2.865482159
95 RY*(22)C3 1707 0.000002908 - 2.718612245
96 RY*(1)C4 1708 0.005555920 - 1.368506865
97 RY*(2)C4 1709 0.003284818 - 0.946150269
98 RY*(3)C4 1710 0.001689610 - 0.520895808
99 RY*(4)C4 1711 0.001187620 - 1.105627762
100 RY*(5)C4 1712 0.000566414 - 2.204913317
101 RY*(6)C4 1713 0.000456758 - 1.506933330
102 RY*(7)C4 1714 0.000265072 - 2.724221130
103 RY*(8)C4 1715 0.000233525 - 2.019752619
104 RY*(9)C4 1716 0.000155212 - 1.967828995
105 RY*(10)C4 1717 0.000053747 - 2.435285123
106 RY*(11)C4 1718 0.000039842 - 3.312143627
107 RY*(12)C4 1719 0.000016492 - 3.982886543
108 RY*(13)C4 1720 0.000015444 - 2.498607709
109 RY*(14)C4 1721 0.000000586 - 2.175803762
110 RY*(15)C4 1722 0.000000338 - 0.514584964
111 RY*(16)C4 1723 0.000000151 - 3.050875705
112 RY*(17)C4 1724 0.000002582 - 0.994638510
113 RY*(18)C4 1725 0.000009817 - 2.559511452
114 RY*(19)C4 1726 0.000000313 - 2.779576434
115 RY*(20)C4 1727 0.000002061 - 3.593142022
116 RY*(21)C4 1728 0.000007336 - 1.791565285
117 RY*(22)C4 1729 0.000001366 - 19.457901322
118 RY*(1)C5 1730 0.013819905 - 1.123494597
119 RY*(2)C5 1731 0.004757608 - 1.813484381
120 RY*(3)C5 1732 0.001822642 - 2.307284433
121 RY*(4)C5 1733 0.001539703 - 1.484423876
122 RY*(5)C5 1734 0.001499276 - 2.533933705
123 RY*(6)C5 1735 0.000559557 - 2.257448688
124 RY*(7)C5 1736 0.000305781 - 3.317405926
125 RY*(8)C5 1737 0.000206748 - 1.054791458
126 RY*(9)C5 1738 0.000179814 - 2.405982871
127 RY*(10)C5 1739 0.000162531 - 2.254024664
128 RY*(11)C5 1740 0.000080777 - 5.134112921
129 RY*(12)C5 1741 0.000006410 - 1.658634144
130 RY*(13)C5 1742 0.000014711 - 2.127567379
131 RY*(14)C5 1743 0.000016051 - 5.221404358
132 RY*(15)C5 1744 0.000001812 - 0.393553244
133 RY*(16)C5 1745 0.000000224 - 1.281347451
134 RY*(17)C5 1746 0.000000062 - 2.753312442
135 RY*(18)C5 1747 0.000007891 - 1.225941845
136 RY*(19)C5 1748 0.000009297 - 3.234223717
137 RY*(20)C5 1749 0.000004273 - 2.441195136
138 RY*(21)C5 1750 0.000002495 - 14.688580596
139 RY*(22)C5 1751 0.000000061 - 1.998822752
140 RY*(1)C6 1752 0.005555957 - 1.368501921
141 RY*(2)C6 1753 0.003284812 - 0.946153215
142 RY*(3)C6 1754 0.001827257 - 0.569715398
143 RY*(4)C6 1755 0.001187583 - 1.105720484
144 RY*(5)C6 1756 0.000566440 - 2.205009973
145 RY*(6)C6 1757 0.000440673 - 1.372362110
146 RY*(7)C6 1758 0.000265063 - 2.725019115
147 RY*(8)C6 1759 0.000221044 - 2.098089887
148 RY*(9)C6 1760 0.000155126 - 1.972575863
149 RY*(10)C6 1761 0.000053741 - 2.435321390
150 RY*(11)C6 1762 0.000039842 - 3.312125934
151 RY*(12)C6 1763 0.000016490 - 3.982529976
152 RY*(13)C6 1764 0.000015439 - 2.500682644
153 RY*(14)C6 1765 0.000000563 - 2.170776215
154 RY*(15)C6 1766 0.000000341 - 0.518700210
155 RY*(16)C6 1767 0.000000147 - 3.048164103
156 RY*(17)C6 1768 0.000002582 - 0.994634964
157 RY*(18)C6 1769 0.000009825 - 2.558586678
158 RY*(19)C6 1770 0.000000318 - 2.778769902
159 RY*(20)C6 1771 0.000002077 - 3.596965121
160 RY*(21)C6 1772 0.000007334 - 1.792147571
161 RY*(22)C6 1773 0.000001366 - 19.458031851
162 RY*(1)C7 1774 0.006018458 - 1.286754185
163 RY*(2)C7 1775 0.002356251 - 1.156051754
164 RY*(3)C7 1776 0.001024796 - 1.097067616
165 RY*(4)C7 1777 0.000767057 - 1.843100880
166 RY*(5)C7 1778 0.000485953 - 2.039879627
167 RY*(6)C7 1779 0.000299674 - 1.256806764
168 RY*(7)C7 1780 0.000221898 - 2.925195199
169 RY*(8)C7 1781 0.000139641 - 2.612746054
170 RY*(9)C7 1782 0.000114929 - 1.429103344
171 RY*(10)C7 1783 0.000103301 - 1.715742398
172 RY*(11)C7 1784 0.000076398 - 1.278383400
173 RY*(12)C7 1785 0.000052285 - 2.861790787
174 RY*(13)C7 1786 0.000039173 - 4.549092087
175 RY*(14)C7 1787 0.000002915 - 17.790668894
176 RY*(15)C7 1788 0.000002013 - 1.776750617
177 RY*(16)C7 1789 0.000001345 - 2.850563500
178 RY*(17)C7 1790 0.000000311 - 0.572295470
179 RY*(18)C7 1791 0.000009784 - 2.436422995
180 RY*(19)C7 1792 0.000000139 - 2.890061816
181 RY*(20)C7 1793 0.000002252 - 3.204517482
182 RY*(21)C7 1794 0.000003284 - 2.866588425
183 RY*(22)C7 1795 0.000008980 - 2.631657622
184 RY*(1)H8 1796 0.000950950 - 1.276385655
185 RY*(2)H8 1797 0.000185856 - 1.951842387
186 RY*(3)H8 1798 0.000156800 - 1.972497399
187 RY*(4)H8 1799 0.000049298 - 2.618643883
188 RY*(5)H8 1800 0.000044672 - 2.776809871
189 RY*(1)H9 1801 0.003433079 - 0.363517707
190 RY*(2)H9 1802 0.000251620 - 1.958960934
191 RY*(3)H9 1803 0.000204666 - 2.392873062
192 RY*(4)H9 1804 0.000063197 - 2.758191722
193 RY*(5)H9 1805 0.000045487 - 2.754197820
194 RY*(1)O10 1806 0.004896379 - 0.594606392
195 RY*(2)O10 1807 0.001903196 - 0.571144523
196 RY*(3)O10 1808 0.000625904 - 0.957508648
197 RY*(4)O10 1809 0.000144529 - 1.975565857
198 RY*(5)O10 1810 0.000089165 - 2.683040502
199 RY*(6)O10 1811 0.000056734 - 1.792751365
200 RY*(7)O10 1812 0.000051883 - 2.806618466
201 RY*(8)O10 1813 0.000030348 - 1.666296735
202 RY*(9)O10 1814 0.000018690 - 1.084379214
203 RY*(10)O10 1815 0.000000011 - 5.061884241
204 RY*(11)O10 1816 0.000008889 - 1.343032647
205 RY*(12)O10 1817 0.000000215 - 5.193489940
206 RY*(13)O10 1818 0.000000010 - 1.956766043
207 RY*(14)O10 1819 0.000000003 - 6.918777781
208 RY*(15)O10 1820 0.000003129 - 1.439752833
209 RY*(16)O10 1821 0.000000000 - 6.696070861
210 RY*(17)O10 1822 0.000003098 - 2.508045992
211 RY*(18)O10 1823 0.000000735 - 6.638120370
212 RY*(19)O10 1824 0.000000020 - 49.678477178
213 RY*(20)O10 1825 0.000000310 - 7.035566586
214 RY*(21)O10 1826 0.000001387 - 2.812106518
215 RY*(22)O10 1827 0.000000313 - 6.876086474
216 RY*(1)H11 1828 0.003433079 - 0.363517707
217 RY*(2)H11 1829 0.000251620 - 1.958960934
218 RY*(3)H11 1830 0.000204666 - 2.392873062
219 RY*(4)H11 1831 0.000063197 - 2.758191722
220 RY*(5)H11 1832 0.000045487 - 2.754197820
221 RY*(1)H12 1833 0.000950950 - 1.276385654
222 RY*(2)H12 1834 0.000185856 - 1.951842387
223 RY*(3)H12 1835 0.000156800 - 1.972497399
224 RY*(4)H12 1836 0.000049298 - 2.618643883
225 RY*(5)H12 1837 0.000044672 - 2.776809871
226 RY*(1)H13 1838 0.000818387 - 0.784638881
227 RY*(2)H13 1839 0.000122245 - 2.053499053
228 RY*(3)H13 1840 0.000098138 - 2.003847142
229 RY*(4)H13 1841 0.000066149 - 2.273734939
230 RY*(5)H13 1842 0.000035904 - 2.639674964
231 RY*(1)H14 1843 0.001057544 - 0.647132239
232 RY*(2)H14 1844 0.000138626 - 2.055339234
233 RY*(3)H14 1845 0.000103547 - 1.960574893
234 RY*(4)H14 1846 0.000057307 - 2.339161911
235 RY*(5)H14 1847 0.000059823 - 2.690804642
236 RY*(1)H15 1848 0.000818387 - 0.784638881
237 RY*(2)H15 1849 0.000122245 - 2.053499053
238 RY*(3)H15 1850 0.000098138 - 2.003847142
239 RY*(4)H15 1851 0.000066149 - 2.273734938
240 RY*(5)H15 1852 0.000035904 - 2.639674964
241 BD*(1)C1-C2 0.016871320 - 0.436351357
242 BD*(1)C1-H13 0.006675765 - 0.410054787
243 BD*(1)C1-H14 0.015675384 - 0.403076465
244 BD*(1)C1-H15 0.006675765 - 0.410054788
245 BD*(1)C2-C3 0.024887785 - 0.600197727
246 BD*(2)C2-C3 0.429042495 - 0.055888764
247 BD*(1)C2-C7 0.024887895 - 0.600196928
248 BD*(1)C3-C4 0.014849865 - 0.607356142
249 BD*(1)C3-H12 0.015742266 - 0.453777666
250 BD*(1)C4-C5 0.047159855 - 0.552910403
251 BD*(2)C4-C5 0.450011629 - 0.052042268
252 BD*(1)C4-H11 0.014194231 - 0.458462919
253 BD*(1)C5-C6 0.047159152 - 0.552911777
254 BD*(1)C5-O10 0.014379221 - 0.536584069
255 BD*(1)C6-C7 0.014850087 - 0.607356641
256 BD*(2)C6-C7 0.365868372 - 0.051544654
257 BD*(1)C6-H9 0.014193334 - 0.458463466
258 BD*(1)C7-H8 0.015743742 - 0.453780705

Quote

IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA