WebMO Job Summary

385116: C7H7O(-1) para-cresolate Cs, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C7H7O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -346.327242741 Hartree
Dipole Moment 6.6890 Debye
Server class (386699)
CPU time 245.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.5781004 0.18606540129
b 1.4819944 0.04943401211
c 1.1795807 0.03934657689

Partial Charges

Atom Symbol Charge
1 C -0.583707  
2 C 0.903631  
3 C -0.472899  
4 C 0.069382  
5 C -0.209290  
6 C 0.069382  
7 C -0.472899  
8 H 0.027099  
9 H 0.037531  
10 O -0.701911  
11 H 0.037531  
12 H 0.027099  
13 H 0.089342  
14 H 0.090368  
15 H 0.089342  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.86792
2 - 2 - -10.03565
3 - 2 - -10.03529
4 - 2 - -10.0069
5 - 2 - -10.00689
6 - 2 - -10.00177
7 - 2 - -9.98419
8 - 2 - -9.98418
9 - 2 - -0.78903
10 - 2 - -0.67622
11 - 2 - -0.59471
12 - 2 - -0.57264
13 - 2 - -0.50639
14 - 2 - -0.43398
15 - 2 - -0.40367
16 - 2 - -0.32043
17 - 2 - -0.30446
18 - 2 - -0.28371
19 - 2 - -0.2801
20 - 2 - -0.24795
21 - 2 - -0.24635
22 - 2 - -0.22323
23 - 2 - -0.20325
24 - 2 - -0.1855
25 - 2 - -0.17358
26 - 2 - -0.13465
27 - 2 - -0.08702
28 - 2 - -0.04102
29 - 2 - -0.00843
30 - 0 - 0.10884
31 - 0 - 0.13254
32 - 0 - 0.134
33 - 0 - 0.14414
34 - 0 - 0.15048
35 - 0 - 0.16127
36 - 0 - 0.16689
37 - 0 - 0.17824
38 - 0 - 0.19004
39 - 0 - 0.19166
40 - 0 - 0.19681
41 - 0 - 0.20797
42 - 0 - 0.21131
43 - 0 - 0.21804
44 - 0 - 0.24396
45 - 0 - 0.24803
46 - 0 - 0.25032
47 - 0 - 0.25773
48 - 0 - 0.26837
49 - 0 - 0.27692
50 - 0 - 0.2857
51 - 0 - 0.28685
52 - 0 - 0.29319
53 - 0 - 0.29572
54 - 0 - 0.30375
55 - 0 - 0.31258
56 - 0 - 0.32495
57 - 0 - 0.32834
58 - 0 - 0.33795
59 - 0 - 0.34061
60 - 0 - 0.34447
61 - 0 - 0.35335
62 - 0 - 0.35553
63 - 0 - 0.37271
64 - 0 - 0.37286
65 - 0 - 0.3759
66 - 0 - 0.38137
67 - 0 - 0.39256
68 - 0 - 0.42927
69 - 0 - 0.43445
70 - 0 - 0.44768
71 - 0 - 0.46049
72 - 0 - 0.48093
73 - 0 - 0.48137
74 - 0 - 0.50237
75 - 0 - 0.51024
76 - 0 - 0.53369
77 - 0 - 0.55435
78 - 0 - 0.58031
79 - 0 - 0.58427
80 - 0 - 0.61772
81 - 0 - 0.64902
82 - 0 - 0.66229
83 - 0 - 0.67122
84 - 0 - 0.67266
85 - 0 - 0.68041
86 - 0 - 0.68816
87 - 0 - 0.6967
88 - 0 - 0.70327
89 - 0 - 0.73444
90 - 0 - 0.74315
91 - 0 - 0.74408
92 - 0 - 0.75404
93 - 0 - 0.7665
94 - 0 - 0.77316
95 - 0 - 0.77523
96 - 0 - 0.79326
97 - 0 - 0.8016
98 - 0 - 0.8099
99 - 0 - 0.82478
100 - 0 - 0.83861
101 - 0 - 0.85063
102 - 0 - 0.86549
103 - 0 - 0.87015
104 - 0 - 0.89492
105 - 0 - 0.90676
106 - 0 - 0.93799
107 - 0 - 0.94255
108 - 0 - 0.9429
109 - 0 - 0.95801
110 - 0 - 0.97266
111 - 0 - 0.98423
112 - 0 - 0.99239
113 - 0 - 1.01481
114 - 0 - 1.0198
115 - 0 - 1.02819
116 - 0 - 1.05008
117 - 0 - 1.05072
118 - 0 - 1.08167
119 - 0 - 1.1292
120 - 0 - 1.15966
121 - 0 - 1.18458
122 - 0 - 1.19788
123 - 0 - 1.24874
124 - 0 - 1.25301
125 - 0 - 1.29117
126 - 0 - 1.30027
127 - 0 - 1.32926
128 - 0 - 1.34162
129 - 0 - 1.36718
130 - 0 - 1.38416
131 - 0 - 1.39913
132 - 0 - 1.41508
133 - 0 - 1.42064
134 - 0 - 1.43063
135 - 0 - 1.43753
136 - 0 - 1.47267
137 - 0 - 1.50563
138 - 0 - 1.51631
139 - 0 - 1.52028
140 - 0 - 1.53881
141 - 0 - 1.55013
142 - 0 - 1.55186
143 - 0 - 1.61919
144 - 0 - 1.65107
145 - 0 - 1.68805
146 - 0 - 1.70096
147 - 0 - 1.72764
148 - 0 - 1.782
149 - 0 - 1.82282
150 - 0 - 1.83816
151 - 0 - 1.85624
152 - 0 - 1.88166
153 - 0 - 1.929
154 - 0 - 1.94581
155 - 0 - 1.95995
156 - 0 - 1.96503
157 - 0 - 1.9804
158 - 0 - 2.03391
159 - 0 - 2.06669
160 - 0 - 2.11293
161 - 0 - 2.14328
162 - 0 - 2.1659
163 - 0 - 2.22414
164 - 0 - 2.30635
165 - 0 - 2.34636
166 - 0 - 2.36154
167 - 0 - 2.39654
168 - 0 - 2.44794
169 - 0 - 2.478
170 - 0 - 2.5036
171 - 0 - 2.52107
172 - 0 - 2.55058
173 - 0 - 2.6481
174 - 0 - 2.67215
175 - 0 - 2.76548
176 - 0 - 2.80008
177 - 0 - 2.82361
178 - 0 - 2.83938
179 - 0 - 2.84242
180 - 0 - 2.85094
181 - 0 - 2.91034
182 - 0 - 2.91086
183 - 0 - 2.92604
184 - 0 - 2.92692
185 - 0 - 2.95941
186 - 0 - 3.03508
187 - 0 - 3.04839
188 - 0 - 3.06262
189 - 0 - 3.06331
190 - 0 - 3.12834
191 - 0 - 3.21265
192 - 0 - 3.22993
193 - 0 - 3.26659
194 - 0 - 3.27108
195 - 0 - 3.29329
196 - 0 - 3.31916
197 - 0 - 3.32848
198 - 0 - 3.38598
199 - 0 - 3.40816
200 - 0 - 3.42923
201 - 0 - 3.48342
202 - 0 - 3.49876
203 - 0 - 3.52138
204 - 0 - 3.53002
205 - 0 - 3.53513
206 - 0 - 3.54427
207 - 0 - 3.6012
208 - 0 - 3.6073
209 - 0 - 3.61925
210 - 0 - 3.63831
211 - 0 - 3.67541
212 - 0 - 3.67765
213 - 0 - 3.72582
214 - 0 - 3.74045
215 - 0 - 3.74124
216 - 0 - 3.75865
217 - 0 - 3.79929
218 - 0 - 3.81069
219 - 0 - 3.8237
220 - 0 - 3.8343
221 - 0 - 3.87391
222 - 0 - 3.89579
223 - 0 - 3.921
224 - 0 - 3.93748
225 - 0 - 3.95299
226 - 0 - 3.99534
227 - 0 - 4.01725
228 - 0 - 4.08109
229 - 0 - 4.10697
230 - 0 - 4.13209
231 - 0 - 4.23639
232 - 0 - 4.2506
233 - 0 - 4.26043
234 - 0 - 4.3225
235 - 0 - 4.38953
236 - 0 - 4.42726
237 - 0 - 4.60116
238 - 0 - 4.69813
239 - 0 - 4.83479
240 - 0 - 4.92008
241 - 0 - 5.00904
242 - 0 - 5.30153
243 - 0 - 5.34248
244 - 0 - 5.62247
245 - 0 - 6.20464
246 - 0 - 7.04955
247 - 0 - 7.11045
248 - 0 - 7.26942
249 - 0 - 7.48865
250 - 0 - 7.50423
251 - 0 - 23.84527
252 - 0 - 24.08168
253 - 0 - 24.1893
254 - 0 - 24.22215
255 - 0 - 24.26391
256 - 0 - 24.3141
257 - 0 - 24.3672
258 - 0 - 50.2867
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.56415  
2 C -0.17832  
3 C -0.21434  
4 C -0.31683  
5 C 0.37309  
6 C -0.31683  
7 C -0.21434  
8 H 0.16681  
9 H 0.17782  
10 O -0.79830  
11 H 0.17782  
12 H 0.16681  
13 H 0.18316  
14 H 0.17444  
15 H 0.18316  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999326861 - -9.891796781
2 C1 Val(2S) 1.071688136 - -0.103899378
3 C1 Ryd(3S) 0.000347408 - 1.091080812
4 C1 Ryd(4S) 0.000063884 - 1.778838962
5 C1 Ryd(5S) 0.000002694 - 22.210155215
6 C1 Val(2p) 1.186417278 - 0.042047609
7 C1 Ryd(3p) 0.000208160 - 0.657719740
8 C1 Ryd(4p) 0.000154000 - 0.726133344
9 C1 Ryd(5p) 0.000031493 - 2.896163241
10 C1 Val(2p) 1.103721407 - 0.048706839
11 C1 Ryd(3p) 0.000726045 - 0.653375758
12 C1 Ryd(4p) 0.000312119 - 0.859544938
13 C1 Ryd(5p) 0.000090886 - 2.925187379
14 C1 Val(2p) 1.192308757 - 0.042746398
15 C1 Ryd(3p) 0.003454620 - 0.703429035
16 C1 Ryd(4p) 0.000040257 - 0.751760111
17 C1 Ryd(5p) 0.000008760 - 3.100550144
18 C1 Ryd(3d) 0.001206604 - 1.823403174
19 C1 Ryd(4d) 0.000005274 - 2.894921250
20 C1 Ryd(3d) 0.000872554 - 1.910314915
21 C1 Ryd(4d) 0.000060499 - 3.045357666
22 C1 Ryd(3d) 0.000542211 - 1.948245844
23 C1 Ryd(4d) 0.000106795 - 3.090436632
24 C1 Ryd(3d) 0.001272796 - 2.063499862
25 C1 Ryd(4d) 0.000105202 - 3.265835046
26 C1 Ryd(3d) 0.000976082 - 1.971519520
27 C1 Ryd(4d) 0.000097813 - 3.140085537
28 C2 Cor(1S) 1.999009640 - -9.856828010
29 C2 Val(2S) 0.872303773 - 0.037276217
30 C2 Ryd(4S) 0.000534123 - 1.222259048
31 C2 Ryd(3S) 0.000121075 - 1.004792786
32 C2 Ryd(5S) 0.000012135 - 22.029723931
33 C2 Val(2p) 1.148765507 - 0.064689952
34 C2 Ryd(4p) 0.004359594 - 0.666260798
35 C2 Ryd(3p) 0.000560223 - 0.565307606
36 C2 Ryd(5p) 0.000026951 - 2.941197634
37 C2 Val(2p) 1.043655653 - 0.109240321
38 C2 Ryd(4p) 0.005147124 - 1.429164641
39 C2 Ryd(3p) 0.000421582 - 0.970619669
40 C2 Ryd(5p) 0.000165408 - 3.512389577
41 C2 Val(2p) 1.094547192 - 0.111469980
42 C2 Ryd(4p) 0.003772237 - 1.081626244
43 C2 Ryd(3p) 0.000281472 - 0.748408838
44 C2 Ryd(5p) 0.000134571 - 3.711381185
45 C2 Ryd(3d) 0.000214251 - 2.464507753
46 C2 Ryd(4d) 0.000327705 - 2.469654345
47 C2 Ryd(3d) 0.000233054 - 2.435054525
48 C2 Ryd(4d) 0.000166692 - 2.492430799
49 C2 Ryd(3d) 0.000811317 - 2.707169364
50 C2 Ryd(4d) 0.000438367 - 3.376963828
51 C2 Ryd(3d) 0.000634896 - 2.561253808
52 C2 Ryd(4d) 0.000355470 - 2.939409426
53 C2 Ryd(3d) 0.000543015 - 2.851374415
54 C2 Ryd(4d) 0.000777372 - 3.178137911
55 C3 Cor(1S) 1.999049517 - -9.856071197
56 C3 Val(2S) 0.931883290 - 0.015790355
57 C3 Ryd(4S) 0.001235400 - 1.383772652
58 C3 Ryd(3S) 0.000123525 - 0.683884606
59 C3 Ryd(5S) 0.000014696 - 21.927419189
60 C3 Val(2p) 1.037724598 - 0.057087025
61 C3 Ryd(4p) 0.001839333 - 0.680684024
62 C3 Ryd(3p) 0.001114395 - 0.500187491
63 C3 Ryd(5p) 0.000012758 - 2.904044874
64 C3 Val(2p) 1.102263645 - 0.113918888
65 C3 Ryd(4p) 0.004073353 - 1.146408292
66 C3 Ryd(3p) 0.000366419 - 0.823704191
67 C3 Ryd(5p) 0.000122866 - 3.549580477
68 C3 Val(2p) 1.124176130 - 0.119487680
69 C3 Ryd(4p) 0.004828094 - 1.264267845
70 C3 Ryd(3p) 0.000590087 - 0.752523498
71 C3 Ryd(5p) 0.000109146 - 3.412006485
72 C3 Ryd(3d) 0.000407424 - 1.795755220
73 C3 Ryd(4d) 0.000181692 - 3.006992880
74 C3 Ryd(3d) 0.000229973 - 1.757960326
75 C3 Ryd(4d) 0.000079426 - 2.950862019
76 C3 Ryd(3d) 0.000827477 - 2.432870085
77 C3 Ryd(4d) 0.000521913 - 3.681455821
78 C3 Ryd(3d) 0.001198570 - 2.424853795
79 C3 Ryd(4d) 0.000135272 - 3.485288027
80 C3 Ryd(3d) 0.000979109 - 2.210002099
81 C3 Ryd(4d) 0.000252755 - 3.543266258
82 C4 Cor(1S) 1.999071768 - -9.842271971
83 C4 Val(2S) 0.968438569 - 0.007918396
84 C4 Ryd(4S) 0.002395069 - 1.247829004
85 C4 Ryd(3S) 0.000088405 - 0.818009848
86 C4 Ryd(5S) 0.000012847 - 22.302479371
87 C4 Val(2p) 1.109206219 - 0.066352705
88 C4 Ryd(3p) 0.004130920 - 0.633741330
89 C4 Ryd(4p) 0.000778948 - 0.645913025
90 C4 Ryd(5p) 0.000031901 - 2.822023131
91 C4 Val(2p) 1.079264371 - 0.133081975
92 C4 Ryd(4p) 0.005833455 - 1.122123523
93 C4 Ryd(3p) 0.000354452 - 1.013426081
94 C4 Ryd(5p) 0.000125673 - 3.407440133
95 C4 Val(2p) 1.136191193 - 0.126529418
96 C4 Ryd(4p) 0.004834495 - 1.207603186
97 C4 Ryd(3p) 0.000726080 - 0.977897886
98 C4 Ryd(5p) 0.000142958 - 3.321980590
99 C4 Ryd(3d) 0.000257369 - 1.580849452
100 C4 Ryd(4d) 0.000175248 - 3.247759033
101 C4 Ryd(3d) 0.000396470 - 1.521836363
102 C4 Ryd(4d) 0.000049277 - 3.173771608
103 C4 Ryd(3d) 0.000893468 - 2.325522541
104 C4 Ryd(4d) 0.000449136 - 3.832604001
105 C4 Ryd(3d) 0.001294126 - 2.312369671
106 C4 Ryd(4d) 0.000091300 - 3.634013336
107 C4 Ryd(3d) 0.001410299 - 1.998131790
108 C4 Ryd(4d) 0.000189970 - 3.683673222
109 C5 Cor(1S) 1.999036578 - -9.904321911
110 C5 Val(2S) 0.816958408 - 0.083292421
111 C5 Ryd(3S) 0.003104023 - 1.568968196
112 C5 Ryd(4S) 0.000040615 - 3.842958067
113 C5 Ryd(5S) 0.000013901 - 18.069825634
114 C5 Val(2p) 0.879206853 - 0.096668991
115 C5 Ryd(4p) 0.001232786 - 0.895542434
116 C5 Ryd(3p) 0.000438562 - 0.448146075
117 C5 Ryd(5p) 0.000173084 - 2.790940172
118 C5 Val(2p) 0.844877006 - 0.180647904
119 C5 Ryd(4p) 0.017852875 - 1.355197405
120 C5 Ryd(3p) 0.000498226 - 0.613321490
121 C5 Ryd(5p) 0.000083863 - 3.212116425
122 C5 Val(2p) 1.052032395 - 0.144118929
123 C5 Ryd(4p) 0.004430433 - 1.589396318
124 C5 Ryd(3p) 0.000455177 - 0.528199615
125 C5 Ryd(5p) 0.000251903 - 2.689401789
126 C5 Ryd(4d) 0.001570325 - 2.921484162
127 C5 Ryd(3d) 0.000177590 - 2.082097153
128 C5 Ryd(4d) 0.000183144 - 2.855017616
129 C5 Ryd(3d) 0.000044910 - 2.073880388
130 C5 Ryd(4d) 0.001978851 - 3.243286299
131 C5 Ryd(3d) 0.000182073 - 3.153029793
132 C5 Ryd(4d) 0.000644940 - 3.214417094
133 C5 Ryd(3d) 0.000258923 - 2.528140229
134 C5 Ryd(4d) 0.000537401 - 3.253754510
135 C5 Ryd(3d) 0.000641838 - 2.996447769
136 C6 Cor(1S) 1.999071768 - -9.842271971
137 C6 Val(2S) 0.968438569 - 0.007918396
138 C6 Ryd(4S) 0.002395069 - 1.247829004
139 C6 Ryd(3S) 0.000088405 - 0.818009864
140 C6 Ryd(5S) 0.000012847 - 22.302479354
141 C6 Val(2p) 1.109206219 - 0.066352705
142 C6 Ryd(3p) 0.004130920 - 0.633741330
143 C6 Ryd(4p) 0.000778948 - 0.645913025
144 C6 Ryd(5p) 0.000031901 - 2.822023132
145 C6 Val(2p) 1.079264371 - 0.133081975
146 C6 Ryd(4p) 0.005833455 - 1.122123523
147 C6 Ryd(3p) 0.000354452 - 1.013426081
148 C6 Ryd(5p) 0.000125673 - 3.407440134
149 C6 Val(2p) 1.136191193 - 0.126529418
150 C6 Ryd(4p) 0.004834495 - 1.207603186
151 C6 Ryd(3p) 0.000726080 - 0.977897885
152 C6 Ryd(5p) 0.000142958 - 3.321980590
153 C6 Ryd(3d) 0.000257369 - 1.580849452
154 C6 Ryd(4d) 0.000175248 - 3.247759033
155 C6 Ryd(3d) 0.000396470 - 1.521836363
156 C6 Ryd(4d) 0.000049277 - 3.173771608
157 C6 Ryd(3d) 0.000893468 - 2.325522541
158 C6 Ryd(4d) 0.000449136 - 3.832604001
159 C6 Ryd(3d) 0.001294126 - 2.312369671
160 C6 Ryd(4d) 0.000091300 - 3.634013336
161 C6 Ryd(3d) 0.001410299 - 1.998131790
162 C6 Ryd(4d) 0.000189970 - 3.683673222
163 C7 Cor(1S) 1.999049517 - -9.856071197
164 C7 Val(2S) 0.931883290 - 0.015790355
165 C7 Ryd(4S) 0.001235400 - 1.383772650
166 C7 Ryd(3S) 0.000123525 - 0.683884649
167 C7 Ryd(5S) 0.000014696 - 21.927419149
168 C7 Val(2p) 1.037724598 - 0.057087025
169 C7 Ryd(4p) 0.001839333 - 0.680684024
170 C7 Ryd(3p) 0.001114395 - 0.500187491
171 C7 Ryd(5p) 0.000012758 - 2.904044874
172 C7 Val(2p) 1.102263645 - 0.113918888
173 C7 Ryd(4p) 0.004073353 - 1.146408292
174 C7 Ryd(3p) 0.000366419 - 0.823704190
175 C7 Ryd(5p) 0.000122866 - 3.549580477
176 C7 Val(2p) 1.124176130 - 0.119487680
177 C7 Ryd(4p) 0.004828094 - 1.264267845
178 C7 Ryd(3p) 0.000590087 - 0.752523497
179 C7 Ryd(5p) 0.000109146 - 3.412006486
180 C7 Ryd(3d) 0.000407424 - 1.795755220
181 C7 Ryd(4d) 0.000181692 - 3.006992880
182 C7 Ryd(3d) 0.000229973 - 1.757960326
183 C7 Ryd(4d) 0.000079426 - 2.950862019
184 C7 Ryd(3d) 0.000827477 - 2.432870085
185 C7 Ryd(4d) 0.000521913 - 3.681455821
186 C7 Ryd(3d) 0.001198570 - 2.424853795
187 C7 Ryd(4d) 0.000135272 - 3.485288027
188 C7 Ryd(3d) 0.000979109 - 2.210002099
189 C7 Ryd(4d) 0.000252755 - 3.543266258
190 H8 Val(1S) 0.829867422 - 0.186267247
191 H8 Ryd(2S) 0.002620194 - 0.520898376
192 H8 Ryd(3S) 0.000151067 - 2.447024768
193 H8 Ryd(2p) 0.000205056 - 2.087088815
194 H8 Ryd(2p) 0.000115290 - 2.827144381
195 H8 Ryd(2p) 0.000232246 - 3.023328103
196 H9 Val(1S) 0.817093333 - 0.211198775
197 H9 Ryd(2S) 0.004300068 - 0.498799461
198 H9 Ryd(3S) 0.000169667 - 2.485083378
199 H9 Ryd(2p) 0.000273942 - 2.108123756
200 H9 Ryd(2p) 0.000130828 - 2.868748915
201 H9 Ryd(2p) 0.000210088 - 3.000747678
202 O10 Cor(1S) 1.999793715 - -18.624821174
203 O10 Val(2S) 1.706700373 - -0.646770205
204 O10 Ryd(4S) 0.000384098 - 1.698121374
205 O10 Ryd(3S) 0.000149655 - 1.688180565
206 O10 Ryd(5S) 0.000000256 - 49.874071130
207 O10 Val(2p) 1.626412213 - -0.028386262
208 O10 Ryd(3p) 0.001727491 - 0.604231456
209 O10 Ryd(4p) 0.000072823 - 1.384340051
210 O10 Ryd(5p) 0.000003169 - 5.173375602
211 O10 Val(2p) 1.539207711 - -0.060513778
212 O10 Ryd(3p) 0.001188401 - 0.686078424
213 O10 Ryd(4p) 0.000149360 - 1.838734844
214 O10 Ryd(5p) 0.000042249 - 5.421227233
215 O10 Val(2p) 1.901367253 - -0.032371625
216 O10 Ryd(3p) 0.005508856 - 0.737706480
217 O10 Ryd(4p) 0.000033709 - 1.773255067
218 O10 Ryd(5p) 0.000003778 - 5.386712608
219 O10 Ryd(3d) 0.003967360 - 2.021906290
220 O10 Ryd(4d) 0.000029466 - 7.205731052
221 O10 Ryd(3d) 0.000047895 - 1.802763610
222 O10 Ryd(4d) 0.000002083 - 7.028172417
223 O10 Ryd(3d) 0.004909673 - 2.142258073
224 O10 Ryd(4d) 0.000080669 - 7.301866672
225 O10 Ryd(3d) 0.004754710 - 2.223649270
226 O10 Ryd(4d) 0.000024064 - 7.237669024
227 O10 Ryd(3d) 0.001732807 - 1.955475440
228 O10 Ryd(4d) 0.000005836 - 7.093021572
229 H11 Val(1S) 0.817093333 - 0.211198775
230 H11 Ryd(2S) 0.004300068 - 0.498799461
231 H11 Ryd(3S) 0.000169667 - 2.485083378
232 H11 Ryd(2p) 0.000273942 - 2.108123756
233 H11 Ryd(2p) 0.000130828 - 2.868748915
234 H11 Ryd(2p) 0.000210088 - 3.000747678
235 H12 Val(1S) 0.829867422 - 0.186267247
236 H12 Ryd(2S) 0.002620194 - 0.520898376
237 H12 Ryd(3S) 0.000151067 - 2.447024768
238 H12 Ryd(2p) 0.000205056 - 2.087088815
239 H12 Ryd(2p) 0.000115290 - 2.827144381
240 H12 Ryd(2p) 0.000232246 - 3.023328103
241 H13 Val(1S) 0.815236976 - 0.152878624
242 H13 Ryd(2S) 0.001018883 - 0.768645833
243 H13 Ryd(3S) 0.000123345 - 2.273444616
244 H13 Ryd(2p) 0.000133514 - 2.263366521
245 H13 Ryd(2p) 0.000139489 - 2.373686136
246 H13 Ryd(2p) 0.000186375 - 2.631990181
247 H14 Val(1S) 0.823110976 - 0.149357375
248 H14 Ryd(2S) 0.001847765 - 0.668788310
249 H14 Ryd(3S) 0.000106337 - 2.398620816
250 H14 Ryd(2p) 0.000264195 - 2.829630770
251 H14 Ryd(2p) 0.000129939 - 2.281959960
252 H14 Ryd(2p) 0.000100183 - 2.076048810
253 H15 Val(1S) 0.815236976 - 0.152878624
254 H15 Ryd(2S) 0.001018883 - 0.768645833
255 H15 Ryd(3S) 0.000123345 - 2.273444616
256 H15 Ryd(2p) 0.000133514 - 2.263366521
257 H15 Ryd(2p) 0.000139489 - 2.373686136
258 H15 Ryd(2p) 0.000186375 - 2.631990181

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.86%)p2.14(68.06%)d0.00(0.09%) 1.011362075 - 0.042712026
2 BD(1)C2(C1) 2s(31.07%)p2.22(68.88%)d0.00(0.05%) 0.990150295 - 0.054574337
3 BD(1)C1(H13) 1s(22.72%)p3.40(77.20%)d0.00(0.08%) 1.182118128 - 0.000672012
4 BD(1)H13(C1) 13s(99.98%)p0.00(0.02%) 0.815435290 - 0.154564965
5 BD(1)C1(H14) 1s(22.70%)p3.40(77.21%)d0.00(0.09%) 1.183510783 - -0.001929997
6 BD(1)H14(C1) 14s(99.98%)p0.00(0.02%) 0.823299853 - 0.152356508
7 BD(1)C1(H15) 1s(22.72%)p3.40(77.20%)d0.00(0.08%) 1.182118128 - 0.000672012
8 BD(1)H15(C1) 15s(99.98%)p0.00(0.02%) 0.815435290 - 0.154564965
9 BD(1)C2(C3) 2s(34.40%)p1.90(65.53%)d0.00(0.08%) 1.011641812 - 0.107943108
10 BD(1)C3(C2) 3s(36.22%)p1.76(63.68%)d0.00(0.10%) 0.984503538 - 0.120339537
11 BD(1)C2(C7) 2s(34.40%)p1.90(65.53%)d0.00(0.08%) 1.011641812 - 0.107943108
12 BD(1)C7(C2) 7s(36.22%)p1.76(63.68%)d0.00(0.10%) 0.984503538 - 0.120339537
13 BD(1)C3(C4) 3s(37.03%)p1.70(62.87%)d0.00(0.10%) 1.012239694 - 0.105321838
14 BD(1)C4(C3) 4s(37.20%)p1.69(62.69%)d0.00(0.12%) 0.979971017 - 0.128124847
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.039604770 - 0.054787290
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.111912386 - 0.064837181
17 BD(1)C3(H12) 3s(26.63%)p2.75(73.31%)d0.00(0.06%) 1.167881278 - 0.043333908
18 BD(1)H12(C3) 12s(99.97%)p0.00(0.03%) 0.830095941 - 0.189191132
19 BD(1)C4(C5) 4s(34.78%)p1.87(65.10%)d0.00(0.12%) 1.033857928 - 0.102574198
20 BD(1)C5(C4) 5s(34.26%)p1.92(65.68%)d0.00(0.05%) 0.995290807 - 0.116470677
21 BD(1)C4(H11) 4s(27.92%)p2.58(72.02%)d0.00(0.07%) 1.178018873 - 0.058958418
22 BD(1)H11(C4) 11s(99.98%)p0.00(0.02%) 0.817299386 - 0.214138904
23 BD(1)C5(C6) 5s(34.26%)p1.92(65.68%)d0.00(0.05%) 0.995290807 - 0.116470677
24 BD(1)C6(C5) 6s(34.78%)p1.87(65.10%)d0.00(0.12%) 1.033857928 - 0.102574198
25 BD(1)C5(O10) 5s(31.17%)p2.21(68.75%)d0.00(0.08%) 0.730453008 - 0.191424618
26 BD(1)O10(C5) 10s(38.58%)p1.58(61.02%)d0.01(0.40%) 1.275660526 - -0.226509266
27 BD(2)C5(O10) 5s(0.01%)p1.00(99.86%)d0.00(0.14%) 0.879094093 - 0.096860852
28 BD(2)O10(C5) 10s(0.01%)p1.00(99.74%)d0.00(0.25%) 1.630227418 - -0.030335334
29 BD(1)C6(C7) 6s(37.20%)p1.69(62.69%)d0.00(0.12%) 0.979971017 - 0.128124847
30 BD(1)C7(C6) 7s(37.03%)p1.70(62.87%)d0.00(0.10%) 1.012239694 - 0.105321838
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.111912386 - 0.064837181
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.039604770 - 0.054787290
33 BD(1)C6(H9) 6s(27.92%)p2.58(72.02%)d0.00(0.07%) 1.178018873 - 0.058958418
34 BD(1)H9(C6) 9s(99.98%)p0.00(0.02%) 0.817299386 - 0.214138904
35 BD(1)C7(H8) 7s(26.63%)p2.75(73.31%)d0.00(0.06%) 1.167881278 - 0.043333908
36 BD(1)H8(C7) 8s(99.97%)p0.00(0.03%) 0.830095941 - 0.189191132
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999324983 - -9.891726988
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999011869 - -9.856902708
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999052337 - -9.856392210
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999072573 - -9.842610486
41 CR(1)C5 s(100.00%) 1.999038059 - -9.904262978
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999072573 - -9.842610486
43 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999052337 - -9.856392210
44 CR(1)O10 s(100.00%)p0.00(0.00%) 1.999792335 - -18.626015176
45 LP(1)C2 s(0.01%)p99.99(99.98%)d0.58(0.01%) 1.150371118 - 0.063149321
46 LP(1)O10 s(61.37%)p0.63(38.56%)d0.00(0.07%) 1.978026681 - -0.475750365
47 LP(2)O10 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.907170157 - -0.036065020
48 RY*(1)C1 s(0.00%)p1.00(96.37%)d0.04(3.63%) 0.003460844 - 0.769697873
49 RY*(2)C1 s(0.20%)p99.99(20.98%)d99.99(78.82%) 0.001057617 - 1.454359517
50 RY*(3)C1 s(9.95%)p6.37(63.43%)d2.68(26.62%) 0.000511585 - 1.047019391
51 RY*(4)C1 s(17.70%)p3.73(65.96%)d0.92(16.34%) 0.000231833 - 2.814914695
52 RY*(5)C1 s(0.00%)p1.00(7.56%)d12.23(92.44%) 0.000165995 - 1.355696774
53 RY*(6)C1 s(0.86%)p86.48(74.67%)d28.33(24.46%) 0.000110103 - 0.921526223
54 RY*(7)C1 s(0.00%)p1.00(11.04%)d8.06(88.96%) 0.000072700 - 1.404938414
55 RY*(8)C1 s(10.45%)p3.32(34.65%)d5.26(54.90%) 0.000046330 - 1.370786164
56 RY*(9)C1 s(0.87%)p86.55(75.07%)d27.75(24.07%) 0.000009507 - 1.391653121
57 RY*(10)C1 s(69.60%)p0.14(9.61%)d0.30(20.79%) 0.000014999 - 2.356611495
58 RY*(11)C1 s(0.00%)p1.00(73.67%)d0.36(26.33%) 0.000009529 - 0.877896161
59 RY*(12)C1 s(0.00%)p1.00(99.69%)d0.00(0.31%) 0.000004788 - 3.115500383
60 RY*(13)C1 s(0.40%)p99.99(74.94%)d62.23(24.67%) 0.000001615 - 1.219425571
61 RY*(14)C1 s(0.14%)p2.06(0.29%)d99.99(99.58%) 0.000000633 - 2.990280393
62 RY*(15)C1 s(0.00%)p1.00(98.68%)d0.01(1.32%) 0.000001320 - 2.773910254
63 RY*(16)C1 s(0.00%)p1.00(7.58%)d12.20(92.42%) 0.000001483 - 3.506419445
64 RY*(17)C1 s(0.89%)p46.94(41.96%)d63.92(57.15%) 0.000001881 - 1.607954925
65 RY*(18)C1 s(0.00%)p1.00(4.20%)d22.81(95.80%) 0.000002272 - 3.518076994
66 RY*(19)C1 s(82.16%)p0.09(6.99%)d0.13(10.86%) 0.000006382 - 1.749774520
67 RY*(20)C1 s(11.35%)p1.70(19.29%)d6.11(69.36%) 0.000001749 - 3.036883049
68 RY*(21)C1 s(94.37%)p0.03(3.09%)d0.03(2.54%) 0.000000198 - 21.180026932
69 RY*(22)C1 s(1.05%)p10.11(10.65%)d83.88(88.30%) 0.000001132 - 3.031611451
70 RY*(1)C2 s(1.76%)p50.54(89.19%)d5.13(9.05%) 0.005616730 - 1.582610959
71 RY*(2)C2 s(1.97%)p45.79(90.26%)d3.94(7.76%) 0.003968259 - 0.719670188
72 RY*(3)C2 s(0.00%)p1.00(93.35%)d0.07(6.65%) 0.003380306 - 1.315368074
73 RY*(4)C2 s(41.66%)p0.18(7.42%)d1.22(50.91%) 0.000625814 - 1.901286349
74 RY*(5)C2 s(0.00%)p1.00(36.25%)d1.76(63.75%) 0.000452165 - 3.821217198
75 RY*(6)C2 s(30.18%)p1.15(34.77%)d1.16(35.04%) 0.000409382 - 1.620798964
76 RY*(7)C2 s(0.00%)p1.00(0.64%)d99.99(99.36%) 0.000374377 - 3.582470576
77 RY*(8)C2 s(1.66%)p12.46(20.74%)d46.62(77.59%) 0.000226488 - 2.919898663
78 RY*(9)C2 s(31.74%)p0.91(28.97%)d1.24(39.29%) 0.000109281 - 1.794143598
79 RY*(10)C2 s(15.38%)p1.00(15.34%)d4.50(69.28%) 0.000096687 - 4.360163434
80 RY*(11)C2 s(0.00%)p1.00(84.73%)d0.18(15.27%) 0.000085626 - 0.845415533
81 RY*(12)C2 s(12.17%)p0.85(10.32%)d6.37(77.51%) 0.000054435 - 2.738662851
82 RY*(13)C2 s(0.00%)p1.00(30.16%)d2.32(69.84%) 0.000036555 - 2.959540463
83 RY*(14)C2 s(44.28%)p1.04(46.20%)d0.21(9.52%) 0.000023977 - 5.623785032
84 RY*(15)C2 s(0.00%)p1.00(41.67%)d1.40(58.33%) 0.000013916 - 2.525427175
85 RY*(16)C2 s(0.20%)p99.99(49.50%)d99.99(50.30%) 0.000018783 - 1.561398555
86 RY*(17)C2 s(84.61%)p0.13(10.62%)d0.06(4.77%) 0.000001774 - 16.808852311
87 RY*(18)C2 s(0.00%)p1.00(53.38%)d0.87(46.61%) 0.000000070 - 1.123184975
88 RY*(19)C2 s(3.64%)p4.54(16.53%)d21.93(79.83%) 0.000001247 - 3.242612044
89 RY*(20)C2 s(30.82%)p1.35(41.46%)d0.90(27.73%) 0.000005304 - 2.016839288
90 RY*(21)C2 s(0.03%)p99.99(85.31%)d99.99(14.67%) 0.000000020 - 2.790586644
91 RY*(22)C2 s(0.00%)p1.00(13.26%)d6.54(86.74%) 0.000002297 - 1.494296552
92 RY*(1)C3 s(0.81%)p99.99(91.95%)d8.98(7.24%) 0.005230797 - 1.472326569
93 RY*(2)C3 s(1.31%)p74.61(97.47%)d0.94(1.23%) 0.002185979 - 1.302596501
94 RY*(3)C3 s(2.84%)p23.94(68.05%)d10.24(29.11%) 0.001370902 - 1.160707326
95 RY*(4)C3 s(47.29%)p0.20(9.50%)d0.91(43.20%) 0.000769249 - 1.873324391
96 RY*(5)C3 s(4.24%)p3.73(15.83%)d18.84(79.92%) 0.000528994 - 2.108828551
97 RY*(6)C3 s(22.36%)p0.41(9.17%)d3.06(68.46%) 0.000302858 - 1.801560410
98 RY*(7)C3 s(3.76%)p13.07(49.17%)d12.51(47.07%) 0.000202988 - 3.025392175
99 RY*(8)C3 s(4.39%)p3.46(15.20%)d18.33(80.41%) 0.000131136 - 3.713690130
100 RY*(9)C3 s(4.10%)p4.60(18.85%)d18.82(77.06%) 0.000095713 - 1.756087255
101 RY*(10)C3 s(18.06%)p1.03(18.69%)d3.50(63.25%) 0.000096175 - 2.505429085
102 RY*(11)C3 s(33.84%)p1.47(49.70%)d0.49(16.46%) 0.000064120 - 1.384828499
103 RY*(12)C3 s(27.70%)p1.27(35.27%)d1.34(37.03%) 0.000035365 - 4.259309307
104 RY*(13)C3 s(15.96%)p4.07(64.94%)d1.20(19.09%) 0.000014379 - 2.516226104
105 RY*(14)C3 s(87.96%)p0.07(6.42%)d0.06(5.62%) 0.000003659 - 18.351000634
106 RY*(15)C3 s(1.01%)p8.35(8.41%)d89.92(90.58%) 0.000002120 - 2.031589560
107 RY*(16)C3 s(0.17%)p9.80(1.62%)d99.99(98.21%) 0.000000651 - 2.827014150
108 RY*(17)C3 s(0.18%)p99.99(98.28%)d8.77(1.55%) 0.000000839 - 0.735981120
109 RY*(18)C3 s(11.23%)p7.14(80.26%)d0.76(8.50%) 0.000008887 - 1.228131193
110 RY*(19)C3 s(0.60%)p70.17(42.45%)d94.12(56.94%) 0.000007012 - 2.704031255
111 RY*(20)C3 s(9.32%)p0.96(8.98%)d8.77(81.71%) 0.000003913 - 3.412875639
112 RY*(21)C3 s(0.00%)p1.00(93.49%)d0.07(6.51%) 0.000000006 - 2.959330224
113 RY*(22)C3 s(3.00%)p5.48(16.46%)d26.84(80.54%) 0.000003504 - 3.170352463
114 RY*(1)C4 s(0.42%)p99.99(91.44%)d19.31(8.14%) 0.005068614 - 1.569549852
115 RY*(2)C4 s(7.26%)p12.52(90.83%)d0.26(1.91%) 0.003507012 - 1.050458434
116 RY*(3)C4 s(0.09%)p99.99(95.95%)d45.48(3.96%) 0.002504539 - 0.680996732
117 RY*(4)C4 s(82.24%)p0.15(12.35%)d0.07(5.41%) 0.001242198 - 1.264742770
118 RY*(5)C4 s(1.59%)p14.27(22.70%)d47.60(75.71%) 0.000590207 - 2.502953396
119 RY*(6)C4 s(0.07%)p99.99(9.34%)d99.99(90.60%) 0.000424154 - 1.540804152
120 RY*(7)C4 s(6.41%)p7.49(47.98%)d7.12(45.61%) 0.000213521 - 2.342467644
121 RY*(8)C4 s(0.06%)p99.99(7.34%)d99.99(92.61%) 0.000190078 - 2.318707374
122 RY*(9)C4 s(18.54%)p1.47(27.27%)d2.92(54.19%) 0.000101108 - 3.704418063
123 RY*(10)C4 s(2.30%)p21.60(49.59%)d20.96(48.12%) 0.000058729 - 2.612478802
124 RY*(11)C4 s(17.47%)p0.95(16.57%)d3.78(65.96%) 0.000038719 - 2.085845944
125 RY*(12)C4 s(14.02%)p4.26(59.70%)d1.87(26.28%) 0.000025262 - 3.935217590
126 RY*(13)C4 s(55.35%)p0.55(30.63%)d0.25(14.02%) 0.000006923 - 2.952674865
127 RY*(14)C4 s(0.16%)p17.96(2.82%)d99.99(97.03%) 0.000000742 - 2.344485564
128 RY*(15)C4 s(6.10%)p1.12(6.81%)d14.27(87.09%) 0.000010612 - 2.982627127
129 RY*(16)C4 s(0.08%)p29.78(2.36%)d99.99(97.56%) 0.000000160 - 3.168425218
130 RY*(17)C4 s(0.07%)p99.99(98.33%)d24.01(1.60%) 0.000000295 - 2.883816676
131 RY*(18)C4 s(3.24%)p11.06(35.81%)d18.82(60.95%) 0.000006228 - 3.304198834
132 RY*(19)C4 s(4.69%)p17.95(84.23%)d2.36(11.08%) 0.000006909 - 1.445096608
133 RY*(20)C4 s(0.29%)p12.91(3.80%)d99.99(95.91%) 0.000003876 - 3.490822421
134 RY*(21)C4 s(79.65%)p0.21(16.61%)d0.05(3.74%) 0.000001061 - 17.896594454
135 RY*(22)C4 s(0.01%)p1.00(87.78%)d0.14(12.21%) 0.000000257 - 0.733341975
136 RY*(1)C5 s(6.41%)p14.41(92.37%)d0.19(1.22%) 0.014579782 - 1.290262953
137 RY*(2)C5 s(0.00%)p1.00(85.57%)d0.17(14.43%) 0.005055392 - 1.966476352
138 RY*(3)C5 s(0.06%)p99.99(16.26%)d99.99(83.68%) 0.003473200 - 2.253877977
139 RY*(4)C5 s(0.00%)p1.00(41.87%)d1.39(58.13%) 0.001714620 - 2.393982199
140 RY*(5)C5 s(57.36%)p0.18(10.25%)d0.56(32.39%) 0.001612564 - 1.611640548
141 RY*(6)C5 s(12.83%)p0.28(3.59%)d6.52(83.58%) 0.000398959 - 2.483181993
142 RY*(7)C5 s(0.00%)p1.00(0.09%)d99.99(99.91%) 0.000228129 - 3.548877760
143 RY*(8)C5 s(9.37%)p6.26(58.64%)d3.41(31.99%) 0.000192926 - 1.713373829
144 RY*(9)C5 s(9.83%)p2.82(27.76%)d6.35(62.41%) 0.000159311 - 2.524384123
145 RY*(10)C5 s(0.00%)p1.00(38.38%)d1.61(61.62%) 0.000165032 - 2.526613343
146 RY*(11)C5 s(22.98%)p0.13(3.08%)d3.22(73.94%) 0.000082220 - 4.092966285
147 RY*(12)C5 s(62.46%)p0.03(1.84%)d0.57(35.70%) 0.000021507 - 5.057145765
148 RY*(13)C5 s(0.00%)p1.00(69.62%)d0.44(30.38%) 0.000025107 - 1.902792061
149 RY*(14)C5 s(10.60%)p7.21(76.38%)d1.23(13.03%) 0.000013969 - 1.457287254
150 RY*(15)C5 s(0.29%)p99.99(92.13%)d26.17(7.58%) 0.000008295 - 3.361577729
151 RY*(16)C5 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000167 - 1.377615465
152 RY*(17)C5 s(0.00%)p1.00(95.44%)d0.05(4.56%) 0.000000015 - 2.905725809
153 RY*(18)C5 s(86.08%)p0.01(0.76%)d0.15(13.16%) 0.000001273 - 15.710767722
154 RY*(19)C5 s(22.01%)p0.59(12.96%)d2.95(65.03%) 0.000005480 - 2.692368483
155 RY*(20)C5 s(0.00%)p1.00(64.52%)d0.55(35.48%) 0.000000754 - 2.408753905
156 RY*(21)C5 s(0.01%)p1.00(99.36%)d0.01(0.63%) 0.000001144 - 0.554002944
157 RY*(22)C5 s(0.01%)p99.99(9.16%)d99.99(90.83%) 0.000000066 - 2.075336621
158 RY*(1)C6 s(0.42%)p99.99(91.44%)d19.31(8.14%) 0.005068614 - 1.569549852
159 RY*(2)C6 s(7.26%)p12.52(90.83%)d0.26(1.91%) 0.003507012 - 1.050458433
160 RY*(3)C6 s(0.09%)p99.99(95.95%)d45.48(3.96%) 0.002504539 - 0.680996732
161 RY*(4)C6 s(82.24%)p0.15(12.35%)d0.07(5.41%) 0.001242198 - 1.264742769
162 RY*(5)C6 s(1.59%)p14.27(22.70%)d47.60(75.71%) 0.000590207 - 2.502953395
163 RY*(6)C6 s(0.07%)p99.99(9.34%)d99.99(90.60%) 0.000424154 - 1.540804152
164 RY*(7)C6 s(6.41%)p7.49(47.98%)d7.12(45.61%) 0.000213521 - 2.342467610
165 RY*(8)C6 s(0.06%)p99.99(7.34%)d99.99(92.61%) 0.000190078 - 2.318707374
166 RY*(9)C6 s(18.54%)p1.47(27.27%)d2.92(54.19%) 0.000101108 - 3.704417889
167 RY*(10)C6 s(2.30%)p21.60(49.59%)d20.96(48.12%) 0.000058729 - 2.612478857
168 RY*(11)C6 s(17.47%)p0.95(16.57%)d3.78(65.96%) 0.000038719 - 2.085845861
169 RY*(12)C6 s(14.02%)p4.26(59.70%)d1.87(26.28%) 0.000025262 - 3.935217759
170 RY*(13)C6 s(55.35%)p0.55(30.63%)d0.25(14.02%) 0.000006923 - 2.952674969
171 RY*(14)C6 s(0.16%)p17.96(2.82%)d99.99(97.03%) 0.000000742 - 2.344485571
172 RY*(15)C6 s(6.10%)p1.12(6.81%)d14.27(87.09%) 0.000010612 - 2.982627088
173 RY*(16)C6 s(0.08%)p29.78(2.36%)d99.99(97.56%) 0.000000160 - 3.168425218
174 RY*(17)C6 s(0.07%)p99.99(98.33%)d24.01(1.60%) 0.000000295 - 2.883816677
175 RY*(18)C6 s(3.24%)p11.06(35.81%)d18.82(60.95%) 0.000006228 - 3.304198846
176 RY*(19)C6 s(4.69%)p17.95(84.23%)d2.36(11.08%) 0.000006909 - 1.445096643
177 RY*(20)C6 s(0.29%)p12.91(3.80%)d99.99(95.91%) 0.000003876 - 3.490822417
178 RY*(21)C6 s(79.65%)p0.21(16.61%)d0.05(3.74%) 0.000001061 - 17.896594405
179 RY*(22)C6 s(0.01%)p1.00(87.78%)d0.14(12.21%) 0.000000257 - 0.733341975
180 RY*(1)C7 s(0.81%)p99.99(91.95%)d8.98(7.24%) 0.005230797 - 1.472326569
181 RY*(2)C7 s(1.31%)p74.61(97.47%)d0.94(1.23%) 0.002185979 - 1.302596501
182 RY*(3)C7 s(2.84%)p23.94(68.05%)d10.24(29.11%) 0.001370902 - 1.160707327
183 RY*(4)C7 s(47.29%)p0.20(9.50%)d0.91(43.20%) 0.000769249 - 1.873324366
184 RY*(5)C7 s(4.24%)p3.73(15.83%)d18.84(79.92%) 0.000528994 - 2.108828547
185 RY*(6)C7 s(22.36%)p0.41(9.17%)d3.06(68.46%) 0.000302858 - 1.801560416
186 RY*(7)C7 s(3.76%)p13.07(49.17%)d12.51(47.07%) 0.000202988 - 3.025392175
187 RY*(8)C7 s(4.39%)p3.46(15.20%)d18.33(80.41%) 0.000131136 - 3.713689899
188 RY*(9)C7 s(4.10%)p4.60(18.85%)d18.82(77.06%) 0.000095713 - 1.756087221
189 RY*(10)C7 s(18.06%)p1.03(18.69%)d3.50(63.25%) 0.000096175 - 2.505429133
190 RY*(11)C7 s(33.84%)p1.47(49.70%)d0.49(16.46%) 0.000064120 - 1.384827827
191 RY*(12)C7 s(27.70%)p1.27(35.27%)d1.34(37.03%) 0.000035365 - 4.259306332
192 RY*(13)C7 s(15.96%)p4.07(64.94%)d1.20(19.09%) 0.000014379 - 2.516225144
193 RY*(14)C7 s(87.96%)p0.07(6.42%)d0.06(5.62%) 0.000003659 - 18.351005439
194 RY*(15)C7 s(1.01%)p8.35(8.41%)d89.92(90.58%) 0.000002120 - 2.031589536
195 RY*(16)C7 s(0.17%)p9.80(1.62%)d99.99(98.21%) 0.000000651 - 2.827014086
196 RY*(17)C7 s(0.18%)p99.99(98.28%)d8.77(1.55%) 0.000000839 - 0.735981188
197 RY*(18)C7 s(11.23%)p7.14(80.26%)d0.76(8.50%) 0.000008887 - 1.228130258
198 RY*(19)C7 s(0.60%)p70.17(42.45%)d94.12(56.94%) 0.000007012 - 2.704031042
199 RY*(20)C7 s(9.32%)p0.96(8.98%)d8.77(81.71%) 0.000003913 - 3.412876422
200 RY*(21)C7 s(0.00%)p1.00(93.49%)d0.07(6.51%) 0.000000006 - 2.959330225
201 RY*(22)C7 s(3.00%)p5.48(16.46%)d26.84(80.54%) 0.000003504 - 3.170352884
202 RY*(1)H8 s(99.87%)p0.00(0.13%) 0.002632133 - 0.523986649
203 RY*(2)H8 s(3.40%)p28.41(96.60%) 0.000206681 - 2.100350003
204 RY*(3)H8 s(89.84%)p0.11(10.16%) 0.000157321 - 2.452317656
205 RY*(4)H8 s(5.85%)p16.08(94.15%) 0.000048647 - 2.814326040
206 RY*(5)H8 s(1.06%)p93.16(98.94%) 0.000050551 - 3.011580210
207 RY*(1)H9 s(99.96%)p0.00(0.04%) 0.004311886 - 0.500557538
208 RY*(2)H9 s(0.11%)p99.99(99.89%) 0.000274109 - 2.108695758
209 RY*(3)H9 s(92.49%)p0.08(7.51%) 0.000179807 - 2.511731713
210 RY*(4)H9 s(5.75%)p16.40(94.25%) 0.000053136 - 2.855090958
211 RY*(5)H9 s(1.73%)p56.96(98.27%) 0.000059602 - 2.982487093
212 RY*(1)O10 s(0.00%)p1.00(98.99%)d0.01(1.01%) 0.004628788 - 0.817467387
213 RY*(2)O10 s(0.16%)p99.99(97.51%)d14.30(2.32%) 0.001868504 - 0.731237013
214 RY*(3)O10 s(34.23%)p1.85(63.45%)d0.07(2.32%) 0.000503617 - 1.267825927
215 RY*(4)O10 s(45.16%)p0.73(33.16%)d0.48(21.68%) 0.000142483 - 2.269185177
216 RY*(5)O10 s(0.00%)p1.00(15.05%)d5.64(84.95%) 0.000089007 - 3.001074558
217 RY*(6)O10 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000049962 - 1.961568163
218 RY*(7)O10 s(37.38%)p1.30(48.67%)d0.37(13.96%) 0.000048866 - 2.417655578
219 RY*(8)O10 s(15.74%)p1.12(17.63%)d4.23(66.63%) 0.000045755 - 1.839351696
220 RY*(9)O10 s(0.00%)p1.00(84.48%)d0.18(15.52%) 0.000014730 - 1.415606400
221 RY*(10)O10 s(1.09%)p72.67(79.55%)d17.69(19.36%) 0.000017462 - 1.295273853
222 RY*(11)O10 s(99.86%)p0.00(0.10%)d0.00(0.04%) 0.000000011 - 49.806301620
223 RY*(12)O10 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000000858 - 5.458582801
224 RY*(13)O10 s(0.00%)p1.00(21.07%)d3.75(78.93%) 0.000000013 - 2.116952614
225 RY*(14)O10 s(0.00%)p1.00(1.83%)d53.60(98.17%) 0.000000004 - 7.061377330
226 RY*(15)O10 s(7.68%)p9.12(70.01%)d2.91(22.31%) 0.000005441 - 2.000989451
227 RY*(16)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.869685753
228 RY*(17)O10 s(33.46%)p1.76(59.02%)d0.22(7.52%) 0.000002820 - 4.148498284
229 RY*(18)O10 s(0.00%)p1.00(1.74%)d56.49(98.26%) 0.000000413 - 6.652443260
230 RY*(19)O10 s(0.00%)p1.00(99.21%)d0.01(0.79%) 0.000000004 - 5.217381005
231 RY*(20)O10 s(0.44%)p1.79(0.78%)d99.99(98.78%) 0.000000314 - 7.148885108
232 RY*(21)O10 s(24.75%)p0.35(8.56%)d2.69(66.68%) 0.000003139 - 1.725397958
233 RY*(22)O10 s(0.07%)p1.75(0.13%)d99.99(99.80%) 0.000000360 - 7.057619435
234 RY*(1)H11 s(99.96%)p0.00(0.04%) 0.004311886 - 0.500557538
235 RY*(2)H11 s(0.11%)p99.99(99.89%) 0.000274109 - 2.108695758
236 RY*(3)H11 s(92.49%)p0.08(7.51%) 0.000179807 - 2.511731713
237 RY*(4)H11 s(5.75%)p16.40(94.25%) 0.000053136 - 2.855090958
238 RY*(5)H11 s(1.73%)p56.96(98.27%) 0.000059602 - 2.982487093
239 RY*(1)H12 s(99.87%)p0.00(0.13%) 0.002632133 - 0.523986649
240 RY*(2)H12 s(3.40%)p28.41(96.60%) 0.000206681 - 2.100350003
241 RY*(3)H12 s(89.84%)p0.11(10.16%) 0.000157321 - 2.452317656
242 RY*(4)H12 s(5.85%)p16.08(94.15%) 0.000048647 - 2.814326040
243 RY*(5)H12 s(1.06%)p93.16(98.94%) 0.000050551 - 3.011580210
244 RY*(1)H13 s(98.18%)p0.02(1.82%) 0.001037933 - 0.822185816
245 RY*(2)H13 s(68.42%)p0.46(31.58%) 0.000142021 - 2.166024014
246 RY*(3)H13 s(8.94%)p10.19(91.06%) 0.000102238 - 2.198710966
247 RY*(4)H13 s(24.00%)p3.17(76.00%) 0.000077003 - 2.268432272
248 RY*(5)H13 s(0.49%)p99.99(99.51%) 0.000044097 - 2.854093878
249 RY*(1)H14 s(99.03%)p0.01(0.97%) 0.001883602 - 0.669835878
250 RY*(2)H14 s(51.96%)p0.92(48.04%) 0.000149901 - 2.202214842
251 RY*(3)H14 s(0.00%)p1.00(100.00%) 0.000100183 - 2.076048810
252 RY*(4)H14 s(47.56%)p1.10(52.44%) 0.000059491 - 2.458007933
253 RY*(5)H14 s(1.47%)p66.94(98.53%) 0.000066365 - 2.845942069
254 RY*(1)H15 s(98.18%)p0.02(1.82%) 0.001037933 - 0.822185816
255 RY*(2)H15 s(68.42%)p0.46(31.58%) 0.000142021 - 2.166024014
256 RY*(3)H15 s(8.94%)p10.19(91.06%) 0.000102238 - 2.198710967
257 RY*(4)H15 s(24.00%)p3.17(76.00%) 0.000077003 - 2.268432272
258 RY*(5)H15 s(0.49%)p99.99(99.51%) 0.000044097 - 2.854093878

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 569, 570 1.983911158 - -0.472148435
2 BD(1)C1-H13 571, 572 1.988867774 - -0.366559550
3 BD(1)C1-H14 573, 574 1.984622791 - -0.363620353
4 BD(1)C1-H15 575, 576 1.988867774 - -0.366559550
5 BD(1)C2-C3 577, 578 1.971044213 - -0.514181772
6 BD(1)C2-C7 579, 580 1.971044213 - -0.514181772
7 BD(1)C3-C4 581, 582 1.977577380 - -0.527245613
8 BD(2)C3-C4 583, 584 1.795348618 - -0.082640378
9 BD(1)C3-H12 585, 586 1.980381775 - -0.350531421
10 BD(1)C4-C5 587, 588 1.976301219 - -0.473078868
11 BD(1)C4-H11 589, 590 1.981078073 - -0.332870333
12 BD(1)C5-C6 591, 592 1.976301219 - -0.473078868
13 BD(1)C5-O10 593, 594 1.993858877 - -0.771854892
14 BD(2)C5-O10 595, 596 1.986161501 - -0.134965901
15 BD(1)C6-C7 597, 598 1.977577380 - -0.527245613
16 BD(2)C6-C7 599, 600 1.795348618 - -0.082640378
17 BD(1)C6-H9 601, 602 1.981078072 - -0.332870333
18 BD(1)C7-H8 603, 604 1.980381775 - -0.350531421
19 CR(1)C1 605 1.999324983 - -9.891726988
20 CR(1)C2 606 1.999011869 - -9.856902708
21 CR(1)C3 607 1.999052337 - -9.856392210
22 CR(1)C4 608 1.999072573 - -9.842610486
23 CR(1)C5 609 1.999038059 - -9.904262978
24 CR(1)C6 610 1.999072573 - -9.842610486
25 CR(1)C7 611 1.999052337 - -9.856392210
26 CR(1)O10 612 1.999792335 - -18.626015176
27 LP(1)C2 613 1.150371118 - 0.063149321
28 LP(1)O10 614 1.978026681 - -0.475750365
29 LP(2)O10 615 1.907170157 - -0.036065020
30 RY*(1)C1 616 0.003460844 - 0.769697873
31 RY*(2)C1 617 0.001057617 - 1.454359517
32 RY*(3)C1 618 0.000511585 - 1.047019391
33 RY*(4)C1 619 0.000231833 - 2.814914695
34 RY*(5)C1 620 0.000165995 - 1.355696774
35 RY*(6)C1 621 0.000110103 - 0.921526223
36 RY*(7)C1 622 0.000072700 - 1.404938414
37 RY*(8)C1 623 0.000046330 - 1.370786164
38 RY*(9)C1 624 0.000009507 - 1.391653121
39 RY*(10)C1 625 0.000014999 - 2.356611495
40 RY*(11)C1 626 0.000009529 - 0.877896161
41 RY*(12)C1 627 0.000004788 - 3.115500383
42 RY*(13)C1 628 0.000001615 - 1.219425571
43 RY*(14)C1 629 0.000000633 - 2.990280393
44 RY*(15)C1 630 0.000001320 - 2.773910254
45 RY*(16)C1 631 0.000001483 - 3.506419445
46 RY*(17)C1 632 0.000001881 - 1.607954925
47 RY*(18)C1 633 0.000002272 - 3.518076994
48 RY*(19)C1 634 0.000006382 - 1.749774520
49 RY*(20)C1 635 0.000001749 - 3.036883049
50 RY*(21)C1 636 0.000000198 - 21.180026932
51 RY*(22)C1 637 0.000001132 - 3.031611451
52 RY*(1)C2 638 0.005616730 - 1.582610959
53 RY*(2)C2 639 0.003968259 - 0.719670188
54 RY*(3)C2 640 0.003380306 - 1.315368074
55 RY*(4)C2 641 0.000625814 - 1.901286349
56 RY*(5)C2 642 0.000452165 - 3.821217198
57 RY*(6)C2 643 0.000409382 - 1.620798964
58 RY*(7)C2 644 0.000374377 - 3.582470576
59 RY*(8)C2 645 0.000226488 - 2.919898663
60 RY*(9)C2 646 0.000109281 - 1.794143598
61 RY*(10)C2 647 0.000096687 - 4.360163434
62 RY*(11)C2 648 0.000085626 - 0.845415533
63 RY*(12)C2 649 0.000054435 - 2.738662851
64 RY*(13)C2 650 0.000036555 - 2.959540463
65 RY*(14)C2 651 0.000023977 - 5.623785032
66 RY*(15)C2 652 0.000013916 - 2.525427175
67 RY*(16)C2 653 0.000018783 - 1.561398555
68 RY*(17)C2 654 0.000001774 - 16.808852311
69 RY*(18)C2 655 0.000000070 - 1.123184975
70 RY*(19)C2 656 0.000001247 - 3.242612044
71 RY*(20)C2 657 0.000005304 - 2.016839288
72 RY*(21)C2 658 0.000000020 - 2.790586644
73 RY*(22)C2 659 0.000002297 - 1.494296552
74 RY*(1)C3 660 0.005230797 - 1.472326569
75 RY*(2)C3 661 0.002185979 - 1.302596501
76 RY*(3)C3 662 0.001370902 - 1.160707326
77 RY*(4)C3 663 0.000769249 - 1.873324391
78 RY*(5)C3 664 0.000528994 - 2.108828551
79 RY*(6)C3 665 0.000302858 - 1.801560410
80 RY*(7)C3 666 0.000202988 - 3.025392175
81 RY*(8)C3 667 0.000131136 - 3.713690130
82 RY*(9)C3 668 0.000095713 - 1.756087255
83 RY*(10)C3 669 0.000096175 - 2.505429085
84 RY*(11)C3 670 0.000064120 - 1.384828499
85 RY*(12)C3 671 0.000035365 - 4.259309307
86 RY*(13)C3 672 0.000014379 - 2.516226104
87 RY*(14)C3 673 0.000003659 - 18.351000634
88 RY*(15)C3 674 0.000002120 - 2.031589560
89 RY*(16)C3 675 0.000000651 - 2.827014150
90 RY*(17)C3 676 0.000000839 - 0.735981120
91 RY*(18)C3 677 0.000008887 - 1.228131193
92 RY*(19)C3 678 0.000007012 - 2.704031255
93 RY*(20)C3 679 0.000003913 - 3.412875639
94 RY*(21)C3 680 0.000000006 - 2.959330224
95 RY*(22)C3 681 0.000003504 - 3.170352463
96 RY*(1)C4 682 0.005068614 - 1.569549852
97 RY*(2)C4 683 0.003507012 - 1.050458434
98 RY*(3)C4 684 0.002504539 - 0.680996732
99 RY*(4)C4 685 0.001242198 - 1.264742770
100 RY*(5)C4 686 0.000590207 - 2.502953396
101 RY*(6)C4 687 0.000424154 - 1.540804152
102 RY*(7)C4 688 0.000213521 - 2.342467644
103 RY*(8)C4 689 0.000190078 - 2.318707374
104 RY*(9)C4 690 0.000101108 - 3.704418063
105 RY*(10)C4 691 0.000058729 - 2.612478802
106 RY*(11)C4 692 0.000038719 - 2.085845944
107 RY*(12)C4 693 0.000025262 - 3.935217590
108 RY*(13)C4 694 0.000006923 - 2.952674865
109 RY*(14)C4 695 0.000000742 - 2.344485564
110 RY*(15)C4 696 0.000010612 - 2.982627127
111 RY*(16)C4 697 0.000000160 - 3.168425218
112 RY*(17)C4 698 0.000000295 - 2.883816676
113 RY*(18)C4 699 0.000006228 - 3.304198834
114 RY*(19)C4 700 0.000006909 - 1.445096608
115 RY*(20)C4 701 0.000003876 - 3.490822421
116 RY*(21)C4 702 0.000001061 - 17.896594454
117 RY*(22)C4 703 0.000000257 - 0.733341975
118 RY*(1)C5 704 0.014579782 - 1.290262953
119 RY*(2)C5 705 0.005055392 - 1.966476352
120 RY*(3)C5 706 0.003473200 - 2.253877977
121 RY*(4)C5 707 0.001714620 - 2.393982199
122 RY*(5)C5 708 0.001612564 - 1.611640548
123 RY*(6)C5 709 0.000398959 - 2.483181993
124 RY*(7)C5 710 0.000228129 - 3.548877760
125 RY*(8)C5 711 0.000192926 - 1.713373829
126 RY*(9)C5 712 0.000159311 - 2.524384123
127 RY*(10)C5 713 0.000165032 - 2.526613343
128 RY*(11)C5 714 0.000082220 - 4.092966285
129 RY*(12)C5 715 0.000021507 - 5.057145765
130 RY*(13)C5 716 0.000025107 - 1.902792061
131 RY*(14)C5 717 0.000013969 - 1.457287254
132 RY*(15)C5 718 0.000008295 - 3.361577729
133 RY*(16)C5 719 0.000000167 - 1.377615465
134 RY*(17)C5 720 0.000000015 - 2.905725809
135 RY*(18)C5 721 0.000001273 - 15.710767722
136 RY*(19)C5 722 0.000005480 - 2.692368483
137 RY*(20)C5 723 0.000000754 - 2.408753905
138 RY*(21)C5 724 0.000001144 - 0.554002944
139 RY*(22)C5 725 0.000000066 - 2.075336621
140 RY*(1)C6 726 0.005068614 - 1.569549852
141 RY*(2)C6 727 0.003507012 - 1.050458433
142 RY*(3)C6 728 0.002504539 - 0.680996732
143 RY*(4)C6 729 0.001242198 - 1.264742769
144 RY*(5)C6 730 0.000590207 - 2.502953395
145 RY*(6)C6 731 0.000424154 - 1.540804152
146 RY*(7)C6 732 0.000213521 - 2.342467610
147 RY*(8)C6 733 0.000190078 - 2.318707374
148 RY*(9)C6 734 0.000101108 - 3.704417889
149 RY*(10)C6 735 0.000058729 - 2.612478857
150 RY*(11)C6 736 0.000038719 - 2.085845861
151 RY*(12)C6 737 0.000025262 - 3.935217759
152 RY*(13)C6 738 0.000006923 - 2.952674969
153 RY*(14)C6 739 0.000000742 - 2.344485571
154 RY*(15)C6 740 0.000010612 - 2.982627088
155 RY*(16)C6 741 0.000000160 - 3.168425218
156 RY*(17)C6 742 0.000000295 - 2.883816677
157 RY*(18)C6 743 0.000006228 - 3.304198846
158 RY*(19)C6 744 0.000006909 - 1.445096643
159 RY*(20)C6 745 0.000003876 - 3.490822417
160 RY*(21)C6 746 0.000001061 - 17.896594405
161 RY*(22)C6 747 0.000000257 - 0.733341975
162 RY*(1)C7 748 0.005230797 - 1.472326569
163 RY*(2)C7 749 0.002185979 - 1.302596501
164 RY*(3)C7 750 0.001370902 - 1.160707327
165 RY*(4)C7 751 0.000769249 - 1.873324366
166 RY*(5)C7 752 0.000528994 - 2.108828547
167 RY*(6)C7 753 0.000302858 - 1.801560416
168 RY*(7)C7 754 0.000202988 - 3.025392175
169 RY*(8)C7 755 0.000131136 - 3.713689899
170 RY*(9)C7 756 0.000095713 - 1.756087221
171 RY*(10)C7 757 0.000096175 - 2.505429133
172 RY*(11)C7 758 0.000064120 - 1.384827827
173 RY*(12)C7 759 0.000035365 - 4.259306332
174 RY*(13)C7 760 0.000014379 - 2.516225144
175 RY*(14)C7 761 0.000003659 - 18.351005439
176 RY*(15)C7 762 0.000002120 - 2.031589536
177 RY*(16)C7 763 0.000000651 - 2.827014086
178 RY*(17)C7 764 0.000000839 - 0.735981188
179 RY*(18)C7 765 0.000008887 - 1.228130258
180 RY*(19)C7 766 0.000007012 - 2.704031042
181 RY*(20)C7 767 0.000003913 - 3.412876422
182 RY*(21)C7 768 0.000000006 - 2.959330225
183 RY*(22)C7 769 0.000003504 - 3.170352884
184 RY*(1)H8 770 0.002632133 - 0.523986649
185 RY*(2)H8 771 0.000206681 - 2.100350003
186 RY*(3)H8 772 0.000157321 - 2.452317656
187 RY*(4)H8 773 0.000048647 - 2.814326040
188 RY*(5)H8 774 0.000050551 - 3.011580210
189 RY*(1)H9 775 0.004311886 - 0.500557538
190 RY*(2)H9 776 0.000274109 - 2.108695758
191 RY*(3)H9 777 0.000179807 - 2.511731713
192 RY*(4)H9 778 0.000053136 - 2.855090958
193 RY*(5)H9 779 0.000059602 - 2.982487093
194 RY*(1)O10 780 0.004628788 - 0.817467387
195 RY*(2)O10 781 0.001868504 - 0.731237013
196 RY*(3)O10 782 0.000503617 - 1.267825927
197 RY*(4)O10 783 0.000142483 - 2.269185177
198 RY*(5)O10 784 0.000089007 - 3.001074558
199 RY*(6)O10 785 0.000049962 - 1.961568163
200 RY*(7)O10 786 0.000048866 - 2.417655578
201 RY*(8)O10 787 0.000045755 - 1.839351696
202 RY*(9)O10 788 0.000014730 - 1.415606400
203 RY*(10)O10 789 0.000017462 - 1.295273853
204 RY*(11)O10 790 0.000000011 - 49.806301620
205 RY*(12)O10 791 0.000000858 - 5.458582801
206 RY*(13)O10 792 0.000000013 - 2.116952614
207 RY*(14)O10 793 0.000000004 - 7.061377330
208 RY*(15)O10 794 0.000005441 - 2.000989451
209 RY*(16)O10 795 0.000000000 - 6.869685753
210 RY*(17)O10 796 0.000002820 - 4.148498284
211 RY*(18)O10 797 0.000000413 - 6.652443260
212 RY*(19)O10 798 0.000000004 - 5.217381005
213 RY*(20)O10 799 0.000000314 - 7.148885108
214 RY*(21)O10 800 0.000003139 - 1.725397958
215 RY*(22)O10 801 0.000000360 - 7.057619435
216 RY*(1)H11 802 0.004311886 - 0.500557538
217 RY*(2)H11 803 0.000274109 - 2.108695758
218 RY*(3)H11 804 0.000179807 - 2.511731713
219 RY*(4)H11 805 0.000053136 - 2.855090958
220 RY*(5)H11 806 0.000059602 - 2.982487093
221 RY*(1)H12 807 0.002632133 - 0.523986649
222 RY*(2)H12 808 0.000206681 - 2.100350003
223 RY*(3)H12 809 0.000157321 - 2.452317656
224 RY*(4)H12 810 0.000048647 - 2.814326040
225 RY*(5)H12 811 0.000050551 - 3.011580210
226 RY*(1)H13 812 0.001037933 - 0.822185816
227 RY*(2)H13 813 0.000142021 - 2.166024014
228 RY*(3)H13 814 0.000102238 - 2.198710966
229 RY*(4)H13 815 0.000077003 - 2.268432272
230 RY*(5)H13 816 0.000044097 - 2.854093878
231 RY*(1)H14 817 0.001883602 - 0.669835878
232 RY*(2)H14 818 0.000149901 - 2.202214842
233 RY*(3)H14 819 0.000100183 - 2.076048810
234 RY*(4)H14 820 0.000059491 - 2.458007933
235 RY*(5)H14 821 0.000066365 - 2.845942069
236 RY*(1)H15 822 0.001037933 - 0.822185816
237 RY*(2)H15 823 0.000142021 - 2.166024014
238 RY*(3)H15 824 0.000102238 - 2.198710967
239 RY*(4)H15 825 0.000077003 - 2.268432272
240 RY*(5)H15 826 0.000044097 - 2.854093878
241 BD*(1)C1-C2 0.017601211 - 0.569434798
242 BD*(1)C1-H13 0.008685643 - 0.521796527
243 BD*(1)C1-H14 0.022187846 - 0.514046864
244 BD*(1)C1-H15 0.008685643 - 0.521796528
245 BD*(1)C2-C3 0.025101137 - 0.742464417
246 BD*(1)C2-C7 0.025101137 - 0.742464417
247 BD*(1)C3-C4 0.014633330 - 0.760692298
248 BD*(2)C3-C4 0.356168538 - 0.202264849
249 BD*(1)C3-H12 0.017595443 - 0.583056462
250 BD*(1)C4-C5 0.052847514 - 0.692123742
251 BD*(1)C4-H11 0.014240187 - 0.605967655
252 BD*(1)C5-C6 0.052847514 - 0.692123743
253 BD*(1)C5-O10 0.012254657 - 0.736770245
254 BD*(2)C5-O10 0.523160010 - 0.201491420
255 BD*(1)C6-C7 0.014633330 - 0.760692298
256 BD*(2)C6-C7 0.356168538 - 0.202264849
257 BD*(1)C6-H9 0.014240187 - 0.605967655
258 BD*(1)C7-H8 0.017595443 - 0.583056462

Quote

IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE