WebMO Job Summary

262351: C6H10O cyclohexanone, 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 C6H10O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -309.988263102 Hartree
Dipole Moment 3.4363 Debye
Server class (263296)
CPU time 78.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.2088692 0.14039276465
b 2.4857509 0.08291572498
c 1.7385535 0.05799190252

Partial Charges

Atom Symbol Charge
1 C -0.258520  
2 C 0.364712  
3 C -0.258520  
4 C -0.166951  
5 C -0.233277  
6 C -0.166951  
7 H 0.107901  
8 H 0.112092  
9 H 0.102525  
10 H 0.107633  
11 H 0.112092  
12 H 0.107901  
13 H 0.123733  
14 H 0.129948  
15 O -0.437998  
16 H 0.123733  
17 H 0.129948  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.11334
2 - 2 - -10.25836
3 - 2 - -10.18199
4 - 2 - -10.18198
5 - 2 - -10.17931
6 - 2 - -10.17929
7 - 2 - -10.17848
8 - 2 - -1.04609
9 - 2 - -0.84047
10 - 2 - -0.76357
11 - 2 - -0.73453
12 - 2 - -0.636
13 - 2 - -0.59993
14 - 2 - -0.5383
15 - 2 - -0.48528
16 - 2 - -0.46812
17 - 2 - -0.45754
18 - 2 - -0.44639
19 - 2 - -0.42746
20 - 2 - -0.41305
21 - 2 - -0.39888
22 - 2 - -0.36808
23 - 2 - -0.3657
24 - 2 - -0.33962
25 - 2 - -0.33824
26 - 2 - -0.33479
27 - 2 - -0.24822
28 - 0 - -0.03071
29 - 0 - 0.00425
30 - 0 - 0.01611
31 - 0 - 0.01715
32 - 0 - 0.02427
33 - 0 - 0.04302
34 - 0 - 0.0463
35 - 0 - 0.05586
36 - 0 - 0.06147
37 - 0 - 0.06577
38 - 0 - 0.08619
39 - 0 - 0.0883
40 - 0 - 0.09111
41 - 0 - 0.09907
42 - 0 - 0.10179
43 - 0 - 0.10336
44 - 0 - 0.10868
45 - 0 - 0.13269
46 - 0 - 0.14005
47 - 0 - 0.14173
48 - 0 - 0.15204
49 - 0 - 0.15829
50 - 0 - 0.15917
51 - 0 - 0.17354
52 - 0 - 0.17491
53 - 0 - 0.18812
54 - 0 - 0.1935
55 - 0 - 0.20525
56 - 0 - 0.21064
57 - 0 - 0.22478
58 - 0 - 0.22864
59 - 0 - 0.23757
60 - 0 - 0.24199
61 - 0 - 0.25474
62 - 0 - 0.26004
63 - 0 - 0.26967
64 - 0 - 0.27721
65 - 0 - 0.28472
66 - 0 - 0.30134
67 - 0 - 0.30761
68 - 0 - 0.31247
69 - 0 - 0.32371
70 - 0 - 0.33068
71 - 0 - 0.33399
72 - 0 - 0.3771
73 - 0 - 0.39217
74 - 0 - 0.4159
75 - 0 - 0.42309
76 - 0 - 0.43441
77 - 0 - 0.44144
78 - 0 - 0.47193
79 - 0 - 0.47979
80 - 0 - 0.49537
81 - 0 - 0.49644
82 - 0 - 0.51307
83 - 0 - 0.54762
84 - 0 - 0.55227
85 - 0 - 0.55729
86 - 0 - 0.58181
87 - 0 - 0.59874
88 - 0 - 0.60936
89 - 0 - 0.61994
90 - 0 - 0.63502
91 - 0 - 0.64212
92 - 0 - 0.65202
93 - 0 - 0.65523
94 - 0 - 0.65693
95 - 0 - 0.67507
96 - 0 - 0.68299
97 - 0 - 0.70853
98 - 0 - 0.71429
99 - 0 - 0.72297
100 - 0 - 0.72531
101 - 0 - 0.7287
102 - 0 - 0.75177
103 - 0 - 0.79209
104 - 0 - 0.80704
105 - 0 - 0.80895
106 - 0 - 0.85853
107 - 0 - 0.86673
108 - 0 - 0.88543
109 - 0 - 0.91672
110 - 0 - 0.92899
111 - 0 - 0.96919
112 - 0 - 0.98081
113 - 0 - 0.99853
114 - 0 - 1.06191
115 - 0 - 1.07589
116 - 0 - 1.08518
117 - 0 - 1.11188
118 - 0 - 1.14763
119 - 0 - 1.16356
120 - 0 - 1.18617
121 - 0 - 1.19268
122 - 0 - 1.22729
123 - 0 - 1.23005
124 - 0 - 1.25259
125 - 0 - 1.26095
126 - 0 - 1.2661
127 - 0 - 1.27897
128 - 0 - 1.30635
129 - 0 - 1.31446
130 - 0 - 1.31579
131 - 0 - 1.34494
132 - 0 - 1.34821
133 - 0 - 1.36294
134 - 0 - 1.36335
135 - 0 - 1.37983
136 - 0 - 1.41671
137 - 0 - 1.47604
138 - 0 - 1.47819
139 - 0 - 1.52051
140 - 0 - 1.53066
141 - 0 - 1.6646
142 - 0 - 1.7227
143 - 0 - 1.73127
144 - 0 - 1.75273
145 - 0 - 1.76179
146 - 0 - 1.77137
147 - 0 - 1.78039
148 - 0 - 1.83742
149 - 0 - 1.87732
150 - 0 - 1.92208
151 - 0 - 1.92999
152 - 0 - 1.96384
153 - 0 - 1.99113
154 - 0 - 2.00663
155 - 0 - 2.0624
156 - 0 - 2.12546
157 - 0 - 2.16016
158 - 0 - 2.18065
159 - 0 - 2.19719
160 - 0 - 2.20683
161 - 0 - 2.25435
162 - 0 - 2.29661
163 - 0 - 2.30738
164 - 0 - 2.31283
165 - 0 - 2.32087
166 - 0 - 2.33393
167 - 0 - 2.34474
168 - 0 - 2.35093
169 - 0 - 2.47722
170 - 0 - 2.48476
171 - 0 - 2.48896
172 - 0 - 2.53847
173 - 0 - 2.5537
174 - 0 - 2.56239
175 - 0 - 2.57126
176 - 0 - 2.6543
177 - 0 - 2.6987
178 - 0 - 2.72277
179 - 0 - 2.73858
180 - 0 - 2.73992
181 - 0 - 2.80164
182 - 0 - 2.81522
183 - 0 - 2.82476
184 - 0 - 2.83411
185 - 0 - 2.84365
186 - 0 - 2.91132
187 - 0 - 2.94129
188 - 0 - 2.95032
189 - 0 - 2.96887
190 - 0 - 3.0233
191 - 0 - 3.21823
192 - 0 - 3.2608
193 - 0 - 3.2636
194 - 0 - 3.28112
195 - 0 - 3.30962
196 - 0 - 3.33362
197 - 0 - 3.33385
198 - 0 - 3.38767
199 - 0 - 3.42026
200 - 0 - 3.43631
201 - 0 - 3.4463
202 - 0 - 3.46819
203 - 0 - 3.49355
204 - 0 - 3.49837
205 - 0 - 3.52354
206 - 0 - 3.52658
207 - 0 - 3.56107
208 - 0 - 3.58326
209 - 0 - 3.59566
210 - 0 - 3.61179
211 - 0 - 3.65423
212 - 0 - 3.65434
213 - 0 - 3.67559
214 - 0 - 3.68411
215 - 0 - 3.69994
216 - 0 - 3.70221
217 - 0 - 3.72943
218 - 0 - 3.77386
219 - 0 - 3.82764
220 - 0 - 3.85424
221 - 0 - 3.88404
222 - 0 - 3.96609
223 - 0 - 3.98861
224 - 0 - 4.21083
225 - 0 - 4.21988
226 - 0 - 4.22875
227 - 0 - 4.27495
228 - 0 - 4.28376
229 - 0 - 4.30282
230 - 0 - 4.37971
231 - 0 - 4.44582
232 - 0 - 4.49901
233 - 0 - 4.51131
234 - 0 - 4.5513
235 - 0 - 5.10805
236 - 0 - 5.34502
237 - 0 - 6.00425
238 - 0 - 6.83142
239 - 0 - 6.85099
240 - 0 - 7.072
241 - 0 - 7.23526
242 - 0 - 7.25035
243 - 0 - 23.83232
244 - 0 - 23.96138
245 - 0 - 23.9657
246 - 0 - 24.00345
247 - 0 - 24.05014
248 - 0 - 24.06083
249 - 0 - 50.03243
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.47428  
2 C 0.59444  
3 C -0.47428  
4 C -0.37896  
5 C -0.38440  
6 C -0.37896  
7 H 0.20360  
8 H 0.19377  
9 H 0.18846  
10 H 0.20500  
11 H 0.19377  
12 H 0.20360  
13 H 0.21333  
14 H 0.22337  
15 O -0.56519  
16 H 0.21333  
17 H 0.22337  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999184184 - -10.038410348
2 C1 Val(2S) 1.049951014 - -0.243988259
3 C1 Ryd(4S) 0.001308518 - 1.044164123
4 C1 Ryd(3S) 0.000505878 - 0.928043434
5 C1 Ryd(5S) 0.000001897 - 23.222843569
6 C1 Val(2p) 1.193202856 - -0.103267872
7 C1 Ryd(4p) 0.003061596 - 0.716247051
8 C1 Ryd(3p) 0.000173302 - 0.304860868
9 C1 Ryd(5p) 0.000051105 - 3.230587030
10 C1 Val(2p) 1.071291277 - -0.095509756
11 C1 Ryd(4p) 0.002329746 - 0.624343565
12 C1 Ryd(3p) 0.000522320 - 0.467798179
13 C1 Ryd(5p) 0.000117595 - 3.156463226
14 C1 Val(2p) 1.142212926 - -0.106403871
15 C1 Ryd(4p) 0.003323878 - 0.645357019
16 C1 Ryd(3p) 0.000503652 - 0.358557491
17 C1 Ryd(5p) 0.000095578 - 3.278036469
18 C1 Ryd(3d) 0.000626811 - 1.470964990
19 C1 Ryd(4d) 0.000243022 - 3.227453147
20 C1 Ryd(3d) 0.001044313 - 1.520764472
21 C1 Ryd(4d) 0.000153822 - 3.271567724
22 C1 Ryd(3d) 0.000817332 - 1.518117057
23 C1 Ryd(4d) 0.000304279 - 3.320534335
24 C1 Ryd(3d) 0.001358651 - 1.584541309
25 C1 Ryd(4d) 0.000043538 - 3.410686862
26 C1 Ryd(3d) 0.001694036 - 1.578469725
27 C1 Ryd(4d) 0.000152415 - 3.411321687
28 C2 Cor(1S) 1.999316986 - -10.133456604
29 C2 Val(2S) 0.854173044 - -0.163385235
30 C2 Ryd(3S) 0.005879738 - 0.818702936
31 C2 Ryd(4S) 0.000222285 - 4.548724670
32 C2 Ryd(5S) 0.000014730 - 18.809151749
33 C2 Val(2p) 0.752719281 - -0.058975571
34 C2 Ryd(4p) 0.009133010 - 0.833050264
35 C2 Ryd(3p) 0.000572675 - 0.484209405
36 C2 Ryd(5p) 0.000093551 - 2.704445394
37 C2 Val(2p) 0.757152928 - -0.057048292
38 C2 Ryd(4p) 0.010754341 - 0.910733239
39 C2 Ryd(3p) 0.000891813 - 0.495169806
40 C2 Ryd(5p) 0.000130682 - 2.842283061
41 C2 Val(2p) 1.004275088 - -0.053874976
42 C2 Ryd(4p) 0.002721966 - 1.273200723
43 C2 Ryd(3p) 0.000900696 - 0.458612137
44 C2 Ryd(5p) 0.000116571 - 2.462080770
45 C2 Ryd(4d) 0.000701756 - 3.372640865
46 C2 Ryd(3d) 0.001093722 - 1.772307525
47 C2 Ryd(4d) 0.000980418 - 3.036549682
48 C2 Ryd(3d) 0.000136121 - 2.027133385
49 C2 Ryd(4d) 0.001091924 - 3.046387808
50 C2 Ryd(3d) 0.000160251 - 2.130273886
51 C2 Ryd(4d) 0.001029035 - 3.101076277
52 C2 Ryd(3d) 0.000116107 - 1.710612766
53 C2 Ryd(4d) 0.000698902 - 3.107968034
54 C2 Ryd(3d) 0.000485864 - 2.120498864
55 C3 Cor(1S) 1.999184184 - -10.038410348
56 C3 Val(2S) 1.049951014 - -0.243988259
57 C3 Ryd(4S) 0.001308518 - 1.044164127
58 C3 Ryd(3S) 0.000505878 - 0.928043446
59 C3 Ryd(5S) 0.000001897 - 23.222843553
60 C3 Val(2p) 1.193202856 - -0.103267872
61 C3 Ryd(4p) 0.003061596 - 0.716247051
62 C3 Ryd(3p) 0.000173302 - 0.304860869
63 C3 Ryd(5p) 0.000051105 - 3.230587030
64 C3 Val(2p) 1.071291277 - -0.095509756
65 C3 Ryd(4p) 0.002329746 - 0.624343565
66 C3 Ryd(3p) 0.000522320 - 0.467798179
67 C3 Ryd(5p) 0.000117595 - 3.156463226
68 C3 Val(2p) 1.142212926 - -0.106403871
69 C3 Ryd(4p) 0.003323878 - 0.645357019
70 C3 Ryd(3p) 0.000503652 - 0.358557491
71 C3 Ryd(5p) 0.000095578 - 3.278036469
72 C3 Ryd(3d) 0.000626811 - 1.470964990
73 C3 Ryd(4d) 0.000243022 - 3.227453147
74 C3 Ryd(3d) 0.001044313 - 1.520764472
75 C3 Ryd(4d) 0.000153822 - 3.271567724
76 C3 Ryd(3d) 0.000817332 - 1.518117057
77 C3 Ryd(4d) 0.000304279 - 3.320534335
78 C3 Ryd(3d) 0.001358651 - 1.584541309
79 C3 Ryd(4d) 0.000043538 - 3.410686862
80 C3 Ryd(3d) 0.001694036 - 1.578469725
81 C3 Ryd(4d) 0.000152415 - 3.411321687
82 C4 Cor(1S) 1.999286972 - -10.041668517
83 C4 Val(2S) 1.024943567 - -0.238518855
84 C4 Ryd(3S) 0.001258839 - 0.741808809
85 C4 Ryd(4S) 0.000474960 - 1.103118330
86 C4 Ryd(5S) 0.000001282 - 23.199506324
87 C4 Val(2p) 1.174663740 - -0.094389515
88 C4 Ryd(4p) 0.002392324 - 0.641458685
89 C4 Ryd(3p) 0.000195529 - 0.299250590
90 C4 Ryd(5p) 0.000054604 - 3.275904015
91 C4 Val(2p) 1.039480115 - -0.090540494
92 C4 Ryd(4p) 0.001705774 - 0.541039124
93 C4 Ryd(3p) 0.000618779 - 0.372246250
94 C4 Ryd(5p) 0.000117819 - 3.213873236
95 C4 Val(2p) 1.124258818 - -0.096442904
96 C4 Ryd(4p) 0.003492569 - 0.621190743
97 C4 Ryd(3p) 0.000589911 - 0.340572199
98 C4 Ryd(5p) 0.000078034 - 3.263407208
99 C4 Ryd(3d) 0.000398899 - 1.641565750
100 C4 Ryd(4d) 0.000188758 - 2.971739323
101 C4 Ryd(3d) 0.001029079 - 1.693632883
102 C4 Ryd(4d) 0.000182802 - 3.118818353
103 C4 Ryd(3d) 0.000409169 - 1.680107686
104 C4 Ryd(4d) 0.000333405 - 3.143352606
105 C4 Ryd(3d) 0.001500384 - 1.736143648
106 C4 Ryd(4d) 0.000051676 - 3.271581932
107 C4 Ryd(3d) 0.001149271 - 1.712652081
108 C4 Ryd(4d) 0.000098219 - 3.264060077
109 C5 Cor(1S) 1.999288446 - -10.036289833
110 C5 Val(2S) 1.020309869 - -0.233677489
111 C5 Ryd(3S) 0.001302448 - 0.727370638
112 C5 Ryd(4S) 0.000508400 - 1.079899106
113 C5 Ryd(5S) 0.000001237 - 23.240209446
114 C5 Val(2p) 1.144084287 - -0.094767554
115 C5 Ryd(4p) 0.001197934 - 0.547230444
116 C5 Ryd(3p) 0.000281047 - 0.340043179
117 C5 Ryd(5p) 0.000068266 - 3.167219663
118 C5 Val(2p) 1.175889797 - -0.096798233
119 C5 Ryd(4p) 0.004640897 - 0.717311404
120 C5 Ryd(3p) 0.000410502 - 0.346746999
121 C5 Ryd(5p) 0.000041660 - 3.306056760
122 C5 Val(2p) 1.028300006 - -0.085396153
123 C5 Ryd(4p) 0.001676012 - 0.551754557
124 C5 Ryd(3p) 0.000828816 - 0.404057244
125 C5 Ryd(5p) 0.000137008 - 3.161203145
126 C5 Ryd(3d) 0.000952780 - 1.643755351
127 C5 Ryd(4d) 0.000237909 - 3.005411286
128 C5 Ryd(3d) 0.000837732 - 1.676187763
129 C5 Ryd(4d) 0.000144559 - 3.116147312
130 C5 Ryd(3d) 0.000643486 - 1.657106502
131 C5 Ryd(4d) 0.000109547 - 3.068252874
132 C5 Ryd(3d) 0.001291676 - 1.736003092
133 C5 Ryd(4d) 0.000103766 - 3.281924782
134 C5 Ryd(3d) 0.000857537 - 1.749230686
135 C5 Ryd(4d) 0.000250920 - 3.287362926
136 C6 Cor(1S) 1.999286972 - -10.041668517
137 C6 Val(2S) 1.024943567 - -0.238518855
138 C6 Ryd(3S) 0.001258839 - 0.741808809
139 C6 Ryd(4S) 0.000474960 - 1.103118331
140 C6 Ryd(5S) 0.000001282 - 23.199506324
141 C6 Val(2p) 1.174663740 - -0.094389515
142 C6 Ryd(4p) 0.002392324 - 0.641458685
143 C6 Ryd(3p) 0.000195529 - 0.299250590
144 C6 Ryd(5p) 0.000054604 - 3.275904015
145 C6 Val(2p) 1.039480115 - -0.090540494
146 C6 Ryd(4p) 0.001705774 - 0.541039124
147 C6 Ryd(3p) 0.000618779 - 0.372246250
148 C6 Ryd(5p) 0.000117819 - 3.213873236
149 C6 Val(2p) 1.124258818 - -0.096442904
150 C6 Ryd(4p) 0.003492569 - 0.621190743
151 C6 Ryd(3p) 0.000589911 - 0.340572199
152 C6 Ryd(5p) 0.000078034 - 3.263407208
153 C6 Ryd(3d) 0.000398899 - 1.641565750
154 C6 Ryd(4d) 0.000188758 - 2.971739323
155 C6 Ryd(3d) 0.001029079 - 1.693632883
156 C6 Ryd(4d) 0.000182802 - 3.118818353
157 C6 Ryd(3d) 0.000409169 - 1.680107686
158 C6 Ryd(4d) 0.000333405 - 3.143352606
159 C6 Ryd(3d) 0.001500384 - 1.736143648
160 C6 Ryd(4d) 0.000051676 - 3.271581932
161 C6 Ryd(3d) 0.001149271 - 1.712652081
162 C6 Ryd(4d) 0.000098219 - 3.264060077
163 H7 Val(1S) 0.794748450 - 0.031579432
164 H7 Ryd(2S) 0.000986281 - 0.657174562
165 H7 Ryd(3S) 0.000108022 - 2.215648907
166 H7 Ryd(2p) 0.000132966 - 2.275453305
167 H7 Ryd(2p) 0.000152572 - 2.298972805
168 H7 Ryd(2p) 0.000267092 - 2.690465780
169 H8 Val(1S) 0.804185671 - 0.026754536
170 H8 Ryd(2S) 0.001386220 - 0.887961344
171 H8 Ryd(3S) 0.000090029 - 2.016178630
172 H8 Ryd(2p) 0.000285475 - 2.747950606
173 H8 Ryd(2p) 0.000151611 - 2.281415437
174 H8 Ryd(2p) 0.000126437 - 2.183545312
175 H9 Val(1S) 0.809397219 - 0.022637311
176 H9 Ryd(2S) 0.001478756 - 0.882611617
177 H9 Ryd(3S) 0.000092655 - 2.007774596
178 H9 Ryd(2p) 0.000322531 - 2.845064760
179 H9 Ryd(2p) 0.000118261 - 2.178492951
180 H9 Ryd(2p) 0.000129672 - 2.203040141
181 H10 Val(1S) 0.793532307 - 0.032985745
182 H10 Ryd(2S) 0.000819042 - 0.675266820
183 H10 Ryd(3S) 0.000110416 - 2.203780702
184 H10 Ryd(2p) 0.000114573 - 2.145809335
185 H10 Ryd(2p) 0.000298282 - 2.891626954
186 H10 Ryd(2p) 0.000127364 - 2.210908864
187 H11 Val(1S) 0.804185671 - 0.026754536
188 H11 Ryd(2S) 0.001386220 - 0.887961344
189 H11 Ryd(3S) 0.000090029 - 2.016178630
190 H11 Ryd(2p) 0.000285475 - 2.747950606
191 H11 Ryd(2p) 0.000151611 - 2.281415437
192 H11 Ryd(2p) 0.000126437 - 2.183545312
193 H12 Val(1S) 0.794748450 - 0.031579432
194 H12 Ryd(2S) 0.000986281 - 0.657174562
195 H12 Ryd(3S) 0.000108022 - 2.215648907
196 H12 Ryd(2p) 0.000132966 - 2.275453305
197 H12 Ryd(2p) 0.000152572 - 2.298972805
198 H12 Ryd(2p) 0.000267092 - 2.690465780
199 H13 Val(1S) 0.784633028 - 0.014887000
200 H13 Ryd(2S) 0.001375957 - 0.876194493
201 H13 Ryd(3S) 0.000101750 - 2.015112924
202 H13 Ryd(2p) 0.000254930 - 2.746895593
203 H13 Ryd(2p) 0.000182702 - 2.273853862
204 H13 Ryd(2p) 0.000124770 - 2.181486766
205 H14 Val(1S) 0.774474326 - 0.042107051
206 H14 Ryd(2S) 0.001496733 - 0.967708673
207 H14 Ryd(3S) 0.000131221 - 1.950053098
208 H14 Ryd(2p) 0.000139909 - 2.332135495
209 H14 Ryd(2p) 0.000170393 - 2.326995949
210 H14 Ryd(2p) 0.000219043 - 2.682039084
211 O15 Cor(1S) 1.999744123 - -18.841696150
212 O15 Val(2S) 1.691470124 - -0.889376741
213 O15 Ryd(4S) 0.001030716 - 1.723282085
214 O15 Ryd(3S) 0.000154725 - 1.159049424
215 O15 Ryd(5S) 0.000000212 - 49.555703378
216 O15 Val(2p) 1.472206766 - -0.277205739
217 O15 Ryd(3p) 0.000651711 - 0.584537636
218 O15 Ryd(4p) 0.000090214 - 1.743629502
219 O15 Ryd(5p) 0.000036162 - 4.690184837
220 O15 Val(2p) 1.483595595 - -0.279632131
221 O15 Ryd(3p) 0.001069591 - 0.584957854
222 O15 Ryd(4p) 0.000060962 - 1.760671690
223 O15 Ryd(5p) 0.000043107 - 4.719350878
224 O15 Val(2p) 1.887465931 - -0.260267896
225 O15 Ryd(3p) 0.008060854 - 0.637472253
226 O15 Ryd(4p) 0.000014827 - 1.876349399
227 O15 Ryd(5p) 0.000004404 - 4.765903744
228 O15 Ryd(3d) 0.005978312 - 2.064310186
229 O15 Ryd(4d) 0.000024353 - 7.017239815
230 O15 Ryd(3d) 0.002841384 - 1.724958094
231 O15 Ryd(4d) 0.000059063 - 6.932621029
232 O15 Ryd(3d) 0.003045729 - 1.732299442
233 O15 Ryd(4d) 0.000063549 - 6.937138241
234 O15 Ryd(3d) 0.005186749 - 1.778893439
235 O15 Ryd(4d) 0.000007784 - 6.986197797
236 O15 Ryd(3d) 0.002271918 - 1.749350654
237 O15 Ryd(4d) 0.000007171 - 6.858176401
238 H16 Val(1S) 0.784633028 - 0.014887000
239 H16 Ryd(2S) 0.001375957 - 0.876194493
240 H16 Ryd(3S) 0.000101750 - 2.015112924
241 H16 Ryd(2p) 0.000254930 - 2.746895593
242 H16 Ryd(2p) 0.000182702 - 2.273853862
243 H16 Ryd(2p) 0.000124770 - 2.181486766
244 H17 Val(1S) 0.774474326 - 0.042107051
245 H17 Ryd(2S) 0.001496733 - 0.967708673
246 H17 Ryd(3S) 0.000131221 - 1.950053099
247 H17 Ryd(2p) 0.000139909 - 2.332135495
248 H17 Ryd(2p) 0.000170393 - 2.326995949
249 H17 Ryd(2p) 0.000219043 - 2.682039084

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.66%)p2.74(73.17%)d0.01(0.17%) 1.052904805 - -0.128432613
2 BD(1)C2(C1) 2s(34.30%)p1.91(65.66%)d0.00(0.04%) 0.992411214 - -0.115292489
3 BD(1)C1(C6) 1s(28.26%)p2.53(71.64%)d0.00(0.09%) 1.006224201 - -0.120193317
4 BD(1)C6(C1) 6s(27.21%)p2.67(72.70%)d0.00(0.09%) 0.981359498 - -0.118370802
5 BD(1)C1(H16) 1s(21.45%)p3.66(78.45%)d0.00(0.10%) 1.189064478 - -0.145010863
6 BD(1)H16(C1) 16s(99.97%)p0.00(0.03%) 0.784870955 - 0.017019731
7 BD(1)C1(H17) 1s(23.60%)p3.23(76.33%)d0.00(0.07%) 1.216541921 - -0.141409957
8 BD(1)H17(C1) 17s(99.97%)p0.00(0.03%) 0.774724749 - 0.044116344
9 BD(1)C2(C3) 2s(34.30%)p1.91(65.66%)d0.00(0.04%) 0.992411214 - -0.115292489
10 BD(1)C3(C2) 3s(26.66%)p2.74(73.17%)d0.01(0.17%) 1.052904805 - -0.128432613
11 BD(1)C2(O15) 2s(31.33%)p2.19(68.55%)d0.00(0.12%) 0.688925953 - 0.037644541
12 BD(1)O15(C2) 15s(43.45%)p1.29(56.08%)d0.01(0.47%) 1.321002183 - -0.508672525
13 BD(2)C2(O15) 2s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.703568188 - -0.112744367
14 BD(2)O15(C2) 15s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.363697458 - -0.248851139
15 BD(1)C3(C4) 3s(28.26%)p2.53(71.64%)d0.00(0.09%) 1.006224201 - -0.120193317
16 BD(1)C4(C3) 4s(27.21%)p2.67(72.70%)d0.00(0.09%) 0.981359498 - -0.118370802
17 BD(1)C3(H13) 3s(21.45%)p3.66(78.45%)d0.00(0.10%) 1.189064478 - -0.145010863
18 BD(1)H13(C3) 13s(99.97%)p0.00(0.03%) 0.784870955 - 0.017019731
19 BD(1)C3(H14) 3s(23.60%)p3.23(76.33%)d0.00(0.07%) 1.216541921 - -0.141409957
20 BD(1)H14(C3) 14s(99.97%)p0.00(0.03%) 0.774724749 - 0.044116344
21 BD(1)C4(C5) 4s(28.36%)p2.52(71.55%)d0.00(0.09%) 1.000659785 - -0.115679901
22 BD(1)C5(C4) 5s(27.93%)p2.58(71.97%)d0.00(0.10%) 0.996780078 - -0.113851544
23 BD(1)C4(H11) 4s(21.94%)p3.55(77.96%)d0.00(0.10%) 1.191473325 - -0.137473189
24 BD(1)H11(C4) 11s(99.97%)p0.00(0.03%) 0.804445315 - 0.029091954
25 BD(1)C4(H12) 4s(22.49%)p3.44(77.42%)d0.00(0.08%) 1.197615493 - -0.135178731
26 BD(1)H12(C4) 12s(99.97%)p0.00(0.03%) 0.795014234 - 0.033373013
27 BD(1)C5(C6) 5s(27.93%)p2.58(71.97%)d0.00(0.10%) 0.996780078 - -0.113851544
28 BD(1)C6(C5) 6s(28.36%)p2.52(71.55%)d0.00(0.09%) 1.000659785 - -0.115679901
29 BD(1)C5(H9) 5s(21.81%)p3.58(78.09%)d0.00(0.10%) 1.186651221 - -0.136216472
30 BD(1)H9(C5) 9s(99.97%)p0.00(0.03%) 0.809666199 - 0.025074691
31 BD(1)C5(H10) 5s(22.34%)p3.47(77.58%)d0.00(0.08%) 1.196338952 - -0.133050540
32 BD(1)H10(C5) 10s(99.97%)p0.00(0.03%) 0.793784697 - 0.034547265
33 BD(1)C6(H7) 6s(22.49%)p3.44(77.42%)d0.00(0.08%) 1.197615493 - -0.135178731
34 BD(1)H7(C6) 7s(99.97%)p0.00(0.03%) 0.795014234 - 0.033373013
35 BD(1)C6(H8) 6s(21.94%)p3.55(77.96%)d0.00(0.10%) 1.191473325 - -0.137473189
36 BD(1)H8(C6) 8s(99.97%)p0.00(0.03%) 0.804445315 - 0.029091954
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999181336 - -10.038451663
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999318278 - -10.133244914
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999181336 - -10.038451663
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999283239 - -10.041431685
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999285663 - -10.036116178
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999283239 - -10.041431685
43 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999742111 - -18.843165809
44 LP(1)O15 s(56.51%)p0.77(43.39%)d0.00(0.10%) 1.977118288 - -0.684620420
45 LP(2)O15 s(0.00%)p1.00(99.70%)d0.00(0.30%) 1.894193954 - -0.264859195
46 RY*(1)C1 s(0.23%)p99.99(95.18%)d19.70(4.59%) 0.005373731 - 0.877471321
47 RY*(2)C1 s(34.91%)p1.68(58.58%)d0.19(6.51%) 0.001494206 - 1.115435525
48 RY*(3)C1 s(2.79%)p20.22(56.47%)d14.59(40.74%) 0.001107237 - 1.284673861
49 RY*(4)C1 s(39.20%)p0.66(25.83%)d0.89(34.97%) 0.000749173 - 1.040930379
50 RY*(5)C1 s(19.85%)p2.46(48.92%)d1.57(31.23%) 0.000645936 - 1.088946530
51 RY*(6)C1 s(19.09%)p2.99(57.09%)d1.25(23.82%) 0.000325952 - 1.086311314
52 RY*(7)C1 s(6.91%)p5.79(39.99%)d7.68(53.10%) 0.000199437 - 1.445794679
53 RY*(8)C1 s(3.46%)p8.06(27.88%)d19.84(68.66%) 0.000169857 - 1.932403500
54 RY*(9)C1 s(3.45%)p4.85(16.74%)d23.13(79.81%) 0.000074332 - 2.615438220
55 RY*(10)C1 s(0.91%)p56.07(51.20%)d52.44(47.89%) 0.000080654 - 2.540614863
56 RY*(11)C1 s(17.46%)p3.20(55.87%)d1.53(26.67%) 0.000060402 - 2.117744317
57 RY*(12)C1 s(3.31%)p10.08(33.37%)d19.12(63.32%) 0.000026856 - 1.549595672
58 RY*(13)C1 s(99.11%)p0.01(0.63%)d0.00(0.26%) 0.000000350 - 22.907172216
59 RY*(14)C1 s(30.55%)p0.71(21.81%)d1.56(47.64%) 0.000006093 - 1.871281597
60 RY*(15)C1 s(0.09%)p99.99(44.87%)d99.99(55.05%) 0.000010103 - 1.149007826
61 RY*(16)C1 s(2.70%)p6.78(18.31%)d29.23(78.98%) 0.000002128 - 2.957988435
62 RY*(17)C1 s(1.82%)p42.40(76.97%)d11.68(21.21%) 0.000006899 - 0.942205267
63 RY*(18)C1 s(7.03%)p5.06(35.55%)d8.16(57.41%) 0.000008583 - 2.774115487
64 RY*(19)C1 s(4.93%)p6.57(32.35%)d12.74(62.73%) 0.000004428 - 1.428166063
65 RY*(20)C1 s(0.33%)p10.18(3.36%)d99.99(96.31%) 0.000005167 - 3.063888526
66 RY*(21)C1 s(0.88%)p92.51(81.75%)d19.65(17.36%) 0.000002036 - 3.087507559
67 RY*(22)C1 s(1.00%)p17.60(17.69%)d80.93(81.31%) 0.000005240 - 3.400948481
68 RY*(1)C2 s(16.00%)p5.21(83.36%)d0.04(0.64%) 0.016327427 - 0.912056825
69 RY*(2)C2 s(0.00%)p1.00(66.69%)d0.50(33.31%) 0.004026538 - 2.000105953
70 RY*(3)C2 s(8.07%)p7.00(56.54%)d4.38(35.38%) 0.003661502 - 0.977585267
71 RY*(4)C2 s(39.39%)p0.84(33.14%)d0.70(27.47%) 0.001627222 - 1.296380790
72 RY*(5)C2 s(0.00%)p1.00(66.21%)d0.51(33.79%) 0.001308584 - 1.721959214
73 RY*(6)C2 s(9.22%)p1.74(16.00%)d8.11(74.77%) 0.000802737 - 2.680619498
74 RY*(7)C2 s(0.00%)p1.00(50.35%)d0.99(49.65%) 0.000394495 - 2.190534791
75 RY*(8)C2 s(27.05%)p0.77(20.83%)d1.93(52.12%) 0.000268211 - 1.863643229
76 RY*(9)C2 s(0.00%)p1.00(9.18%)d9.90(90.82%) 0.000227138 - 3.187345743
77 RY*(10)C2 s(13.96%)p0.66(9.18%)d5.51(76.87%) 0.000125486 - 1.947508177
78 RY*(11)C2 s(21.79%)p1.03(22.39%)d2.56(55.83%) 0.000047431 - 2.421210489
79 RY*(12)C2 s(0.00%)p1.00(9.34%)d9.71(90.66%) 0.000037510 - 1.695145817
80 RY*(13)C2 s(21.73%)p0.76(16.57%)d2.84(61.70%) 0.000024545 - 6.550583151
81 RY*(14)C2 s(0.00%)p1.00(14.49%)d5.90(85.51%) 0.000028570 - 1.844879552
82 RY*(15)C2 s(10.23%)p5.47(55.97%)d3.30(33.80%) 0.000002888 - 2.317507620
83 RY*(16)C2 s(0.51%)p99.99(95.22%)d8.31(4.27%) 0.000001086 - 3.027430948
84 RY*(17)C2 s(4.68%)p16.40(76.80%)d3.95(18.52%) 0.000007106 - 1.127709814
85 RY*(18)C2 s(3.39%)p27.10(92.00%)d1.36(4.60%) 0.000001287 - 2.882745236
86 RY*(19)C2 s(3.84%)p3.22(12.39%)d21.79(83.77%) 0.000003633 - 2.746673670
87 RY*(20)C2 s(0.00%)p1.00(83.79%)d0.19(16.21%) 0.000003253 - 1.790032489
88 RY*(21)C2 s(28.77%)p0.30(8.67%)d2.17(62.56%) 0.000000151 - 4.526891005
89 RY*(22)C2 s(91.41%)p0.01(1.16%)d0.08(7.43%) 0.000001839 - 12.329453007
90 RY*(1)C3 s(0.23%)p99.99(95.18%)d19.70(4.59%) 0.005373731 - 0.877471321
91 RY*(2)C3 s(34.91%)p1.68(58.58%)d0.19(6.51%) 0.001494206 - 1.115435526
92 RY*(3)C3 s(2.79%)p20.22(56.47%)d14.59(40.74%) 0.001107237 - 1.284673862
93 RY*(4)C3 s(39.20%)p0.66(25.83%)d0.89(34.97%) 0.000749173 - 1.040930385
94 RY*(5)C3 s(19.85%)p2.46(48.92%)d1.57(31.23%) 0.000645936 - 1.088946538
95 RY*(6)C3 s(19.09%)p2.99(57.09%)d1.25(23.82%) 0.000325952 - 1.086311310
96 RY*(7)C3 s(6.91%)p5.79(39.99%)d7.68(53.10%) 0.000199437 - 1.445794683
97 RY*(8)C3 s(3.46%)p8.06(27.88%)d19.84(68.66%) 0.000169857 - 1.932403509
98 RY*(9)C3 s(3.45%)p4.85(16.74%)d23.13(79.81%) 0.000074332 - 2.615438334
99 RY*(10)C3 s(0.91%)p56.07(51.20%)d52.44(47.89%) 0.000080654 - 2.540614846
100 RY*(11)C3 s(17.46%)p3.20(55.87%)d1.53(26.67%) 0.000060402 - 2.117744387
101 RY*(12)C3 s(3.31%)p10.08(33.37%)d19.12(63.32%) 0.000026856 - 1.549595691
102 RY*(13)C3 s(99.11%)p0.01(0.63%)d0.00(0.26%) 0.000000350 - 22.907172133
103 RY*(14)C3 s(30.55%)p0.71(21.81%)d1.56(47.64%) 0.000006093 - 1.871281501
104 RY*(15)C3 s(0.09%)p99.99(44.87%)d99.99(55.05%) 0.000010103 - 1.149007829
105 RY*(16)C3 s(2.70%)p6.78(18.31%)d29.23(78.98%) 0.000002128 - 2.957988427
106 RY*(17)C3 s(1.82%)p42.40(76.97%)d11.68(21.21%) 0.000006899 - 0.942205261
107 RY*(18)C3 s(7.03%)p5.06(35.55%)d8.16(57.41%) 0.000008583 - 2.774115476
108 RY*(19)C3 s(4.93%)p6.57(32.35%)d12.74(62.73%) 0.000004428 - 1.428166064
109 RY*(20)C3 s(0.33%)p10.18(3.36%)d99.99(96.31%) 0.000005167 - 3.063888514
110 RY*(21)C3 s(0.88%)p92.51(81.75%)d19.65(17.36%) 0.000002036 - 3.087507555
111 RY*(22)C3 s(1.00%)p17.60(17.69%)d80.93(81.31%) 0.000005240 - 3.400948487
112 RY*(1)C4 s(3.69%)p24.48(90.28%)d1.63(6.03%) 0.004165857 - 0.850396832
113 RY*(2)C4 s(5.31%)p11.32(60.13%)d6.51(34.56%) 0.001531261 - 1.322775375
114 RY*(3)C4 s(3.44%)p25.03(86.09%)d3.05(10.47%) 0.000834409 - 1.016596180
115 RY*(4)C4 s(14.59%)p5.14(74.97%)d0.72(10.44%) 0.000675996 - 0.976673769
116 RY*(5)C4 s(64.21%)p0.40(25.89%)d0.15(9.91%) 0.000467133 - 1.241957403
117 RY*(6)C4 s(18.36%)p2.94(53.94%)d1.51(27.71%) 0.000290080 - 0.889652428
118 RY*(7)C4 s(0.95%)p8.98(8.56%)d95.01(90.49%) 0.000172587 - 2.916123522
119 RY*(8)C4 s(39.48%)p1.08(42.56%)d0.45(17.96%) 0.000177594 - 1.600565209
120 RY*(9)C4 s(5.19%)p0.72(3.74%)d17.56(91.08%) 0.000078979 - 1.833599454
121 RY*(10)C4 s(0.72%)p69.16(49.90%)d68.43(49.38%) 0.000057126 - 2.439068044
122 RY*(11)C4 s(1.03%)p17.75(18.24%)d78.52(80.73%) 0.000037044 - 1.499445074
123 RY*(12)C4 s(1.79%)p12.94(23.14%)d41.98(75.07%) 0.000025945 - 2.073971940
124 RY*(13)C4 s(1.46%)p8.89(12.99%)d58.56(85.55%) 0.000012275 - 2.507545201
125 RY*(14)C4 s(0.18%)p80.35(14.64%)d99.99(85.18%) 0.000019383 - 1.479328926
126 RY*(15)C4 s(3.40%)p21.40(72.74%)d7.02(23.86%) 0.000004285 - 2.060130061
127 RY*(16)C4 s(3.17%)p1.66(5.28%)d28.86(91.55%) 0.000001074 - 3.372466219
128 RY*(17)C4 s(3.41%)p1.98(6.75%)d26.38(89.85%) 0.000003334 - 2.680679922
129 RY*(18)C4 s(1.77%)p43.07(76.30%)d12.38(21.93%) 0.000001856 - 0.671583649
130 RY*(19)C4 s(6.57%)p12.80(84.07%)d1.43(9.36%) 0.000002578 - 2.764764399
131 RY*(20)C4 s(12.04%)p5.41(65.17%)d1.89(22.78%) 0.000001690 - 2.521674004
132 RY*(21)C4 s(98.84%)p0.01(0.80%)d0.00(0.37%) 0.000000190 - 22.923803840
133 RY*(22)C4 s(10.41%)p2.32(24.20%)d6.28(65.38%) 0.000003283 - 2.190802424
134 RY*(1)C5 s(4.42%)p20.15(89.15%)d1.45(6.43%) 0.004212823 - 0.862053343
135 RY*(2)C5 s(6.78%)p8.48(57.45%)d5.28(35.78%) 0.001357598 - 1.397539320
136 RY*(3)C5 s(0.00%)p1.00(86.74%)d0.15(13.26%) 0.000953794 - 0.912751742
137 RY*(4)C5 s(0.00%)p1.00(91.57%)d0.09(8.43%) 0.000658281 - 0.908533229
138 RY*(5)C5 s(83.82%)p0.12(9.88%)d0.08(6.30%) 0.000593927 - 1.195720189
139 RY*(6)C5 s(8.20%)p7.17(58.80%)d4.02(32.99%) 0.000196171 - 0.769316399
140 RY*(7)C5 s(0.00%)p1.00(1.34%)d73.37(98.66%) 0.000204100 - 2.989169363
141 RY*(8)C5 s(29.57%)p1.59(46.98%)d0.79(23.44%) 0.000154168 - 1.732254529
142 RY*(9)C5 s(19.85%)p0.49(9.67%)d3.55(70.48%) 0.000070511 - 1.286299880
143 RY*(10)C5 s(0.00%)p1.00(64.94%)d0.54(35.06%) 0.000060373 - 2.892164544
144 RY*(11)C5 s(0.00%)p1.00(5.91%)d15.93(94.09%) 0.000040172 - 1.535160885
145 RY*(12)C5 s(0.00%)p1.00(6.72%)d13.89(93.28%) 0.000017320 - 3.062496402
146 RY*(13)C5 s(8.86%)p2.75(24.32%)d7.55(66.83%) 0.000001684 - 1.269662020
147 RY*(14)C5 s(5.40%)p1.32(7.13%)d16.19(87.46%) 0.000004777 - 3.104387605
148 RY*(15)C5 s(2.55%)p38.24(97.43%)d0.01(0.02%) 0.000003623 - 3.251440285
149 RY*(16)C5 s(13.21%)p6.15(81.21%)d0.42(5.58%) 0.000001927 - 2.169053307
150 RY*(17)C5 s(0.00%)p1.00(42.92%)d1.33(57.08%) 0.000011196 - 1.323845915
151 RY*(18)C5 s(2.54%)p38.41(97.38%)d0.03(0.08%) 0.000002511 - 0.297917775
152 RY*(19)C5 s(3.00%)p1.56(4.69%)d30.74(92.30%) 0.000007733 - 1.242777568
153 RY*(20)C5 s(3.32%)p2.01(6.68%)d27.14(90.00%) 0.000002799 - 3.482051922
154 RY*(21)C5 s(8.97%)p1.00(9.01%)d9.14(82.02%) 0.000004951 - 2.980539147
155 RY*(22)C5 s(99.50%)p0.00(0.48%)d0.00(0.02%) 0.000000110 - 23.131506807
156 RY*(1)C6 s(3.69%)p24.48(90.28%)d1.63(6.03%) 0.004165857 - 0.850396832
157 RY*(2)C6 s(5.31%)p11.32(60.13%)d6.51(34.56%) 0.001531261 - 1.322775375
158 RY*(3)C6 s(3.44%)p25.03(86.09%)d3.05(10.47%) 0.000834409 - 1.016596180
159 RY*(4)C6 s(14.59%)p5.14(74.97%)d0.72(10.44%) 0.000675996 - 0.976673770
160 RY*(5)C6 s(64.21%)p0.40(25.89%)d0.15(9.91%) 0.000467133 - 1.241957403
161 RY*(6)C6 s(18.36%)p2.94(53.94%)d1.51(27.71%) 0.000290080 - 0.889652430
162 RY*(7)C6 s(0.95%)p8.98(8.56%)d95.01(90.49%) 0.000172587 - 2.916123523
163 RY*(8)C6 s(39.48%)p1.08(42.56%)d0.45(17.96%) 0.000177594 - 1.600565206
164 RY*(9)C6 s(5.19%)p0.72(3.74%)d17.56(91.08%) 0.000078979 - 1.833599451
165 RY*(10)C6 s(0.72%)p69.16(49.90%)d68.43(49.38%) 0.000057126 - 2.439068040
166 RY*(11)C6 s(1.03%)p17.75(18.24%)d78.52(80.73%) 0.000037044 - 1.499445076
167 RY*(12)C6 s(1.79%)p12.94(23.14%)d41.98(75.07%) 0.000025945 - 2.073971947
168 RY*(13)C6 s(1.46%)p8.89(12.99%)d58.56(85.55%) 0.000012275 - 2.507545196
169 RY*(14)C6 s(0.18%)p80.35(14.64%)d99.99(85.18%) 0.000019383 - 1.479328927
170 RY*(15)C6 s(3.40%)p21.40(72.74%)d7.02(23.86%) 0.000004285 - 2.060130061
171 RY*(16)C6 s(3.17%)p1.66(5.28%)d28.86(91.55%) 0.000001074 - 3.372466217
172 RY*(17)C6 s(3.41%)p1.98(6.75%)d26.38(89.85%) 0.000003334 - 2.680679918
173 RY*(18)C6 s(1.77%)p43.07(76.30%)d12.38(21.93%) 0.000001856 - 0.671583651
174 RY*(19)C6 s(6.57%)p12.80(84.07%)d1.43(9.36%) 0.000002578 - 2.764764396
175 RY*(20)C6 s(12.04%)p5.41(65.17%)d1.89(22.78%) 0.000001690 - 2.521674009
176 RY*(21)C6 s(98.84%)p0.01(0.80%)d0.00(0.37%) 0.000000190 - 22.923803845
177 RY*(22)C6 s(10.41%)p2.32(24.20%)d6.28(65.38%) 0.000003283 - 2.190802425
178 RY*(1)H7 s(97.97%)p0.02(2.03%) 0.001006985 - 0.717840149
179 RY*(2)H7 s(47.76%)p1.09(52.24%) 0.000159244 - 2.111702206
180 RY*(3)H7 s(1.67%)p58.79(98.33%) 0.000126366 - 2.211897917
181 RY*(4)H7 s(48.28%)p1.07(51.72%) 0.000061949 - 2.194118890
182 RY*(5)H7 s(4.35%)p22.00(95.65%) 0.000026606 - 2.900362616
183 RY*(1)H8 s(97.53%)p0.03(2.47%) 0.001425085 - 0.919142182
184 RY*(2)H8 s(6.86%)p13.57(93.14%) 0.000125309 - 2.165653491
185 RY*(3)H8 s(32.00%)p2.12(68.00%) 0.000119347 - 2.050181962
186 RY*(4)H8 s(61.31%)p0.63(38.69%) 0.000075125 - 2.241985698
187 RY*(5)H8 s(2.32%)p42.06(97.68%) 0.000035264 - 2.737750578
188 RY*(1)H9 s(98.53%)p0.01(1.47%) 0.001505979 - 0.902632275
189 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000129672 - 2.203040141
190 RY*(3)H9 s(30.19%)p2.31(69.81%) 0.000118295 - 2.026933862
191 RY*(4)H9 s(67.71%)p0.48(32.29%) 0.000084061 - 2.285411452
192 RY*(5)H9 s(3.60%)p26.80(96.40%) 0.000034887 - 2.696528956
193 RY*(1)H10 s(96.89%)p0.03(3.11%) 0.000844620 - 0.771917801
194 RY*(2)H10 s(50.67%)p0.97(49.33%) 0.000163602 - 2.096811520
195 RY*(3)H10 s(0.00%)p1.00(100.00%) 0.000127364 - 2.210908864
196 RY*(4)H10 s(47.57%)p1.10(52.43%) 0.000058468 - 2.179727312
197 RY*(5)H10 s(4.90%)p19.42(95.10%) 0.000023233 - 2.866465658
198 RY*(1)H11 s(97.53%)p0.03(2.47%) 0.001425085 - 0.919142182
199 RY*(2)H11 s(6.86%)p13.57(93.14%) 0.000125309 - 2.165653491
200 RY*(3)H11 s(32.00%)p2.12(68.00%) 0.000119347 - 2.050181962
201 RY*(4)H11 s(61.31%)p0.63(38.69%) 0.000075125 - 2.241985698
202 RY*(5)H11 s(2.32%)p42.06(97.68%) 0.000035264 - 2.737750579
203 RY*(1)H12 s(97.97%)p0.02(2.03%) 0.001006985 - 0.717840149
204 RY*(2)H12 s(47.76%)p1.09(52.24%) 0.000159244 - 2.111702206
205 RY*(3)H12 s(1.67%)p58.79(98.33%) 0.000126366 - 2.211897917
206 RY*(4)H12 s(48.28%)p1.07(51.72%) 0.000061949 - 2.194118890
207 RY*(5)H12 s(4.35%)p22.00(95.65%) 0.000026606 - 2.900362616
208 RY*(1)H13 s(97.81%)p0.02(2.19%) 0.001408614 - 0.910811766
209 RY*(2)H13 s(20.42%)p3.90(79.58%) 0.000160477 - 2.113910169
210 RY*(3)H13 s(13.20%)p6.58(86.80%) 0.000115302 - 2.110324410
211 RY*(4)H13 s(64.50%)p0.55(35.50%) 0.000084001 - 2.281474037
212 RY*(5)H13 s(4.10%)p23.39(95.90%) 0.000033789 - 2.674890525
213 RY*(1)H14 s(98.44%)p0.02(1.56%) 0.001521924 - 0.994393069
214 RY*(2)H14 s(74.29%)p0.35(25.71%) 0.000153541 - 2.032908119
215 RY*(3)H14 s(1.36%)p72.52(98.64%) 0.000120505 - 2.277583177
216 RY*(4)H14 s(19.72%)p4.07(80.28%) 0.000072843 - 2.319121610
217 RY*(5)H14 s(6.22%)p15.08(93.78%) 0.000038064 - 2.632917031
218 RY*(1)O15 s(0.00%)p1.00(98.76%)d0.01(1.24%) 0.007117160 - 0.722002749
219 RY*(2)O15 s(68.42%)p0.43(29.15%)d0.04(2.43%) 0.001007550 - 1.243604624
220 RY*(3)O15 s(15.36%)p5.42(83.24%)d0.09(1.40%) 0.000785797 - 0.927906198
221 RY*(4)O15 s(0.00%)p1.00(3.54%)d27.22(96.46%) 0.000199415 - 1.932789158
222 RY*(5)O15 s(4.69%)p11.15(52.33%)d9.16(42.98%) 0.000134342 - 1.597341957
223 RY*(6)O15 s(2.18%)p28.65(62.43%)d16.24(35.39%) 0.000072512 - 2.834736377
224 RY*(7)O15 s(23.43%)p1.01(23.68%)d2.26(52.89%) 0.000044626 - 1.764342857
225 RY*(8)O15 s(0.00%)p1.00(0.50%)d99.99(99.50%) 0.000036958 - 1.752986182
226 RY*(9)O15 s(0.56%)p99.99(84.92%)d25.87(14.51%) 0.000000637 - 3.915570245
227 RY*(10)O15 s(71.99%)p0.14(9.74%)d0.25(18.27%) 0.000008584 - 1.374712520
228 RY*(11)O15 s(0.00%)p1.00(98.13%)d0.02(1.87%) 0.000006022 - 1.979662149
229 RY*(12)O15 s(0.00%)p1.00(98.34%)d0.02(1.66%) 0.000001298 - 4.811208881
230 RY*(13)O15 s(6.87%)p11.25(77.27%)d2.31(15.86%) 0.000007256 - 1.550774286
231 RY*(14)O15 s(0.55%)p0.19(0.11%)d99.99(99.34%) 0.000000267 - 6.966473495
232 RY*(15)O15 s(0.53%)p99.99(86.06%)d25.35(13.41%) 0.000001392 - 4.249876239
233 RY*(16)O15 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000000331 - 6.691601875
234 RY*(17)O15 s(99.87%)p0.00(0.07%)d0.00(0.06%) 0.000000037 - 49.490220864
235 RY*(18)O15 s(0.00%)p1.00(0.52%)d99.99(99.48%) 0.000000604 - 6.721082508
236 RY*(19)O15 s(0.20%)p2.62(0.53%)d99.99(99.27%) 0.000001233 - 1.784464178
237 RY*(20)O15 s(0.13%)p24.82(3.34%)d99.99(96.53%) 0.000000428 - 6.761821564
238 RY*(21)O15 s(5.25%)p16.62(87.19%)d1.44(7.56%) 0.000005453 - 1.731597579
239 RY*(22)O15 s(0.00%)p1.00(0.86%)d99.99(99.14%) 0.000000143 - 6.779491725
240 RY*(1)H16 s(97.81%)p0.02(2.19%) 0.001408614 - 0.910811766
241 RY*(2)H16 s(20.42%)p3.90(79.58%) 0.000160477 - 2.113910169
242 RY*(3)H16 s(13.20%)p6.58(86.80%) 0.000115302 - 2.110324410
243 RY*(4)H16 s(64.50%)p0.55(35.50%) 0.000084001 - 2.281474036
244 RY*(5)H16 s(4.10%)p23.39(95.90%) 0.000033789 - 2.674890525
245 RY*(1)H17 s(98.44%)p0.02(1.56%) 0.001521924 - 0.994393069
246 RY*(2)H17 s(74.29%)p0.35(25.71%) 0.000153541 - 2.032908119
247 RY*(3)H17 s(1.36%)p72.52(98.64%) 0.000120505 - 2.277583177
248 RY*(4)H17 s(19.72%)p4.07(80.28%) 0.000072843 - 2.319121609
249 RY*(5)H17 s(6.22%)p15.08(93.78%) 0.000038064 - 2.632917033

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 419, 420 1.982782769 - -0.633481520
2 BD(1)C1-C6 421, 422 1.973576700 - -0.606433750
3 BD(1)C1-H16 423, 424 1.959187554 - -0.501984884
4 BD(1)C1-H17 425, 426 1.980703184 - -0.501436504
5 BD(1)C2-C3 427, 428 1.982782769 - -0.633481520
6 BD(1)C2-O15 429, 430 1.996061085 - -1.089181448
7 BD(2)C2-O15 431, 432 1.983561301 - -0.379460741
8 BD(1)C3-C4 433, 434 1.973576700 - -0.606433750
9 BD(1)C3-H13 435, 436 1.959187554 - -0.501984884
10 BD(1)C3-H14 437, 438 1.980703184 - -0.501436504
11 BD(1)C4-C5 439, 440 1.983533831 - -0.609147994
12 BD(1)C4-H11 441, 442 1.978631870 - -0.496776408
13 BD(1)C4-H12 443, 444 1.979817904 - -0.498670297
14 BD(1)C5-C6 445, 446 1.983533831 - -0.609147994
15 BD(1)C5-H9 447, 448 1.978602582 - -0.496494222
16 BD(1)C5-H10 449, 450 1.977871403 - -0.496600260
17 BD(1)C6-H7 451, 452 1.979817904 - -0.498670297
18 BD(1)C6-H8 453, 454 1.978631870 - -0.496776408
19 CR(1)C1 455 1.999181336 - -10.038451663
20 CR(1)C2 456 1.999318278 - -10.133244914
21 CR(1)C3 457 1.999181336 - -10.038451663
22 CR(1)C4 458 1.999283239 - -10.041431685
23 CR(1)C5 459 1.999285663 - -10.036116178
24 CR(1)C6 460 1.999283239 - -10.041431685
25 CR(1)O15 461 1.999742111 - -18.843165809
26 LP(1)O15 462 1.977118288 - -0.684620420
27 LP(2)O15 463 1.894193954 - -0.264859195
28 RY*(1)C1 464 0.005373731 - 0.877471321
29 RY*(2)C1 465 0.001494206 - 1.115435525
30 RY*(3)C1 466 0.001107237 - 1.284673861
31 RY*(4)C1 467 0.000749173 - 1.040930379
32 RY*(5)C1 468 0.000645936 - 1.088946530
33 RY*(6)C1 469 0.000325952 - 1.086311314
34 RY*(7)C1 470 0.000199437 - 1.445794679
35 RY*(8)C1 471 0.000169857 - 1.932403500
36 RY*(9)C1 472 0.000074332 - 2.615438220
37 RY*(10)C1 473 0.000080654 - 2.540614863
38 RY*(11)C1 474 0.000060402 - 2.117744317
39 RY*(12)C1 475 0.000026856 - 1.549595672
40 RY*(13)C1 476 0.000000350 - 22.907172216
41 RY*(14)C1 477 0.000006093 - 1.871281597
42 RY*(15)C1 478 0.000010103 - 1.149007826
43 RY*(16)C1 479 0.000002128 - 2.957988435
44 RY*(17)C1 480 0.000006899 - 0.942205267
45 RY*(18)C1 481 0.000008583 - 2.774115487
46 RY*(19)C1 482 0.000004428 - 1.428166063
47 RY*(20)C1 483 0.000005167 - 3.063888526
48 RY*(21)C1 484 0.000002036 - 3.087507559
49 RY*(22)C1 485 0.000005240 - 3.400948481
50 RY*(1)C2 486 0.016327427 - 0.912056825
51 RY*(2)C2 487 0.004026538 - 2.000105953
52 RY*(3)C2 488 0.003661502 - 0.977585267
53 RY*(4)C2 489 0.001627222 - 1.296380790
54 RY*(5)C2 490 0.001308584 - 1.721959214
55 RY*(6)C2 491 0.000802737 - 2.680619498
56 RY*(7)C2 492 0.000394495 - 2.190534791
57 RY*(8)C2 493 0.000268211 - 1.863643229
58 RY*(9)C2 494 0.000227138 - 3.187345743
59 RY*(10)C2 495 0.000125486 - 1.947508177
60 RY*(11)C2 496 0.000047431 - 2.421210489
61 RY*(12)C2 497 0.000037510 - 1.695145817
62 RY*(13)C2 498 0.000024545 - 6.550583151
63 RY*(14)C2 499 0.000028570 - 1.844879552
64 RY*(15)C2 500 0.000002888 - 2.317507620
65 RY*(16)C2 501 0.000001086 - 3.027430948
66 RY*(17)C2 502 0.000007106 - 1.127709814
67 RY*(18)C2 503 0.000001287 - 2.882745236
68 RY*(19)C2 504 0.000003633 - 2.746673670
69 RY*(20)C2 505 0.000003253 - 1.790032489
70 RY*(21)C2 506 0.000000151 - 4.526891005
71 RY*(22)C2 507 0.000001839 - 12.329453007
72 RY*(1)C3 508 0.005373731 - 0.877471321
73 RY*(2)C3 509 0.001494206 - 1.115435526
74 RY*(3)C3 510 0.001107237 - 1.284673862
75 RY*(4)C3 511 0.000749173 - 1.040930385
76 RY*(5)C3 512 0.000645936 - 1.088946538
77 RY*(6)C3 513 0.000325952 - 1.086311310
78 RY*(7)C3 514 0.000199437 - 1.445794683
79 RY*(8)C3 515 0.000169857 - 1.932403509
80 RY*(9)C3 516 0.000074332 - 2.615438334
81 RY*(10)C3 517 0.000080654 - 2.540614846
82 RY*(11)C3 518 0.000060402 - 2.117744387
83 RY*(12)C3 519 0.000026856 - 1.549595691
84 RY*(13)C3 520 0.000000350 - 22.907172133
85 RY*(14)C3 521 0.000006093 - 1.871281501
86 RY*(15)C3 522 0.000010103 - 1.149007829
87 RY*(16)C3 523 0.000002128 - 2.957988427
88 RY*(17)C3 524 0.000006899 - 0.942205261
89 RY*(18)C3 525 0.000008583 - 2.774115476
90 RY*(19)C3 526 0.000004428 - 1.428166064
91 RY*(20)C3 527 0.000005167 - 3.063888514
92 RY*(21)C3 528 0.000002036 - 3.087507555
93 RY*(22)C3 529 0.000005240 - 3.400948487
94 RY*(1)C4 530 0.004165857 - 0.850396832
95 RY*(2)C4 531 0.001531261 - 1.322775375
96 RY*(3)C4 532 0.000834409 - 1.016596180
97 RY*(4)C4 533 0.000675996 - 0.976673769
98 RY*(5)C4 534 0.000467133 - 1.241957403
99 RY*(6)C4 535 0.000290080 - 0.889652428
100 RY*(7)C4 536 0.000172587 - 2.916123522
101 RY*(8)C4 537 0.000177594 - 1.600565209
102 RY*(9)C4 538 0.000078979 - 1.833599454
103 RY*(10)C4 539 0.000057126 - 2.439068044
104 RY*(11)C4 540 0.000037044 - 1.499445074
105 RY*(12)C4 541 0.000025945 - 2.073971940
106 RY*(13)C4 542 0.000012275 - 2.507545201
107 RY*(14)C4 543 0.000019383 - 1.479328926
108 RY*(15)C4 544 0.000004285 - 2.060130061
109 RY*(16)C4 545 0.000001074 - 3.372466219
110 RY*(17)C4 546 0.000003334 - 2.680679922
111 RY*(18)C4 547 0.000001856 - 0.671583649
112 RY*(19)C4 548 0.000002578 - 2.764764399
113 RY*(20)C4 549 0.000001690 - 2.521674004
114 RY*(21)C4 550 0.000000190 - 22.923803840
115 RY*(22)C4 551 0.000003283 - 2.190802424
116 RY*(1)C5 552 0.004212823 - 0.862053343
117 RY*(2)C5 553 0.001357598 - 1.397539320
118 RY*(3)C5 554 0.000953794 - 0.912751742
119 RY*(4)C5 555 0.000658281 - 0.908533229
120 RY*(5)C5 556 0.000593927 - 1.195720189
121 RY*(6)C5 557 0.000196171 - 0.769316399
122 RY*(7)C5 558 0.000204100 - 2.989169363
123 RY*(8)C5 559 0.000154168 - 1.732254529
124 RY*(9)C5 560 0.000070511 - 1.286299880
125 RY*(10)C5 561 0.000060373 - 2.892164544
126 RY*(11)C5 562 0.000040172 - 1.535160885
127 RY*(12)C5 563 0.000017320 - 3.062496402
128 RY*(13)C5 564 0.000001684 - 1.269662020
129 RY*(14)C5 565 0.000004777 - 3.104387605
130 RY*(15)C5 566 0.000003623 - 3.251440285
131 RY*(16)C5 567 0.000001927 - 2.169053307
132 RY*(17)C5 568 0.000011196 - 1.323845915
133 RY*(18)C5 569 0.000002511 - 0.297917775
134 RY*(19)C5 570 0.000007733 - 1.242777568
135 RY*(20)C5 571 0.000002799 - 3.482051922
136 RY*(21)C5 572 0.000004951 - 2.980539147
137 RY*(22)C5 573 0.000000110 - 23.131506807
138 RY*(1)C6 574 0.004165857 - 0.850396832
139 RY*(2)C6 575 0.001531261 - 1.322775375
140 RY*(3)C6 576 0.000834409 - 1.016596180
141 RY*(4)C6 577 0.000675996 - 0.976673770
142 RY*(5)C6 578 0.000467133 - 1.241957403
143 RY*(6)C6 579 0.000290080 - 0.889652430
144 RY*(7)C6 580 0.000172587 - 2.916123523
145 RY*(8)C6 581 0.000177594 - 1.600565206
146 RY*(9)C6 582 0.000078979 - 1.833599451
147 RY*(10)C6 583 0.000057126 - 2.439068040
148 RY*(11)C6 584 0.000037044 - 1.499445076
149 RY*(12)C6 585 0.000025945 - 2.073971947
150 RY*(13)C6 586 0.000012275 - 2.507545196
151 RY*(14)C6 587 0.000019383 - 1.479328927
152 RY*(15)C6 588 0.000004285 - 2.060130061
153 RY*(16)C6 589 0.000001074 - 3.372466217
154 RY*(17)C6 590 0.000003334 - 2.680679918
155 RY*(18)C6 591 0.000001856 - 0.671583651
156 RY*(19)C6 592 0.000002578 - 2.764764396
157 RY*(20)C6 593 0.000001690 - 2.521674009
158 RY*(21)C6 594 0.000000190 - 22.923803845
159 RY*(22)C6 595 0.000003283 - 2.190802425
160 RY*(1)H7 596 0.001006985 - 0.717840149
161 RY*(2)H7 597 0.000159244 - 2.111702206
162 RY*(3)H7 598 0.000126366 - 2.211897917
163 RY*(4)H7 599 0.000061949 - 2.194118890
164 RY*(5)H7 600 0.000026606 - 2.900362616
165 RY*(1)H8 601 0.001425085 - 0.919142182
166 RY*(2)H8 602 0.000125309 - 2.165653491
167 RY*(3)H8 603 0.000119347 - 2.050181962
168 RY*(4)H8 604 0.000075125 - 2.241985698
169 RY*(5)H8 605 0.000035264 - 2.737750578
170 RY*(1)H9 606 0.001505979 - 0.902632275
171 RY*(2)H9 607 0.000129672 - 2.203040141
172 RY*(3)H9 608 0.000118295 - 2.026933862
173 RY*(4)H9 609 0.000084061 - 2.285411452
174 RY*(5)H9 610 0.000034887 - 2.696528956
175 RY*(1)H10 611 0.000844620 - 0.771917801
176 RY*(2)H10 612 0.000163602 - 2.096811520
177 RY*(3)H10 613 0.000127364 - 2.210908864
178 RY*(4)H10 614 0.000058468 - 2.179727312
179 RY*(5)H10 615 0.000023233 - 2.866465658
180 RY*(1)H11 616 0.001425085 - 0.919142182
181 RY*(2)H11 617 0.000125309 - 2.165653491
182 RY*(3)H11 618 0.000119347 - 2.050181962
183 RY*(4)H11 619 0.000075125 - 2.241985698
184 RY*(5)H11 620 0.000035264 - 2.737750579
185 RY*(1)H12 621 0.001006985 - 0.717840149
186 RY*(2)H12 622 0.000159244 - 2.111702206
187 RY*(3)H12 623 0.000126366 - 2.211897917
188 RY*(4)H12 624 0.000061949 - 2.194118890
189 RY*(5)H12 625 0.000026606 - 2.900362616
190 RY*(1)H13 626 0.001408614 - 0.910811766
191 RY*(2)H13 627 0.000160477 - 2.113910169
192 RY*(3)H13 628 0.000115302 - 2.110324410
193 RY*(4)H13 629 0.000084001 - 2.281474037
194 RY*(5)H13 630 0.000033789 - 2.674890525
195 RY*(1)H14 631 0.001521924 - 0.994393069
196 RY*(2)H14 632 0.000153541 - 2.032908119
197 RY*(3)H14 633 0.000120505 - 2.277583177
198 RY*(4)H14 634 0.000072843 - 2.319121610
199 RY*(5)H14 635 0.000038064 - 2.632917031
200 RY*(1)O15 636 0.007117160 - 0.722002749
201 RY*(2)O15 637 0.001007550 - 1.243604624
202 RY*(3)O15 638 0.000785797 - 0.927906198
203 RY*(4)O15 639 0.000199415 - 1.932789158
204 RY*(5)O15 640 0.000134342 - 1.597341957
205 RY*(6)O15 641 0.000072512 - 2.834736377
206 RY*(7)O15 642 0.000044626 - 1.764342857
207 RY*(8)O15 643 0.000036958 - 1.752986182
208 RY*(9)O15 644 0.000000637 - 3.915570245
209 RY*(10)O15 645 0.000008584 - 1.374712520
210 RY*(11)O15 646 0.000006022 - 1.979662149
211 RY*(12)O15 647 0.000001298 - 4.811208881
212 RY*(13)O15 648 0.000007256 - 1.550774286
213 RY*(14)O15 649 0.000000267 - 6.966473495
214 RY*(15)O15 650 0.000001392 - 4.249876239
215 RY*(16)O15 651 0.000000331 - 6.691601875
216 RY*(17)O15 652 0.000000037 - 49.490220864
217 RY*(18)O15 653 0.000000604 - 6.721082508
218 RY*(19)O15 654 0.000001233 - 1.784464178
219 RY*(20)O15 655 0.000000428 - 6.761821564
220 RY*(21)O15 656 0.000005453 - 1.731597579
221 RY*(22)O15 657 0.000000143 - 6.779491725
222 RY*(1)H16 658 0.001408614 - 0.910811766
223 RY*(2)H16 659 0.000160477 - 2.113910169
224 RY*(3)H16 660 0.000115302 - 2.110324410
225 RY*(4)H16 661 0.000084001 - 2.281474036
226 RY*(5)H16 662 0.000033789 - 2.674890525
227 RY*(1)H17 663 0.001521924 - 0.994393069
228 RY*(2)H17 664 0.000153541 - 2.032908119
229 RY*(3)H17 665 0.000120505 - 2.277583177
230 RY*(4)H17 666 0.000072843 - 2.319121609
231 RY*(5)H17 667 0.000038064 - 2.632917033
232 BD*(1)C1-C2 0.062533249 - 0.389756418
233 BD*(1)C1-C6 0.014006998 - 0.367869632
234 BD*(1)C1-H16 0.014747879 - 0.373993752
235 BD*(1)C1-H17 0.010563486 - 0.404142891
236 BD*(1)C2-C3 0.062533249 - 0.389756418
237 BD*(1)C2-O15 0.013867050 - 0.618153463
238 BD*(2)C2-O15 0.083704345 - 0.017865235
239 BD*(1)C3-C4 0.014006998 - 0.367869632
240 BD*(1)C3-H13 0.014747879 - 0.373993752
241 BD*(1)C3-H14 0.010563486 - 0.404142891
242 BD*(1)C4-C5 0.013906031 - 0.379616549
243 BD*(1)C4-H11 0.017286770 - 0.388395173
244 BD*(1)C4-H12 0.012811823 - 0.396864578
245 BD*(1)C5-C6 0.013906031 - 0.379616549
246 BD*(1)C5-H9 0.017714838 - 0.385352442
247 BD*(1)C5-H10 0.012252246 - 0.398096985
248 BD*(1)C6-H7 0.012811823 - 0.396864578
249 BD*(1)C6-H8 0.017286770 - 0.388395173

Quote

WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.