WebMO Job Summary

199096: C3H4O4 malonic acid 2, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C3H4O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -417.800890038 Hartree
Dipole Moment 5.1308 Debye
Server class (200164)
CPU time 82.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.0507895 0.20183261248
b 1.7634620 0.05882276064
c 1.3839132 0.04616237544

Partial Charges

Atom Symbol Charge
1 C -0.097233  
2 C 0.439790  
3 O -0.500513  
4 O -0.378701  
5 H 0.306458  
6 C 0.400573  
7 O -0.407884  
8 H 0.336937  
9 O -0.435343  
10 H 0.165213  
11 H 0.170702  

Molecular Orbitals

ÿ
Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.21979
2 - 2 - -19.17307
3 - 2 - -19.16888
4 - 2 - -19.11848
5 - 2 - -10.35944
6 - 2 - -10.32144
7 - 2 - -10.23133
8 - 2 - -1.16554
9 - 2 - -1.11699
10 - 2 - -1.07509
11 - 2 - -1.03521
12 - 2 - -0.81753
13 - 2 - -0.6793
14 - 2 - -0.63005
15 - 2 - -0.55344
162 - -0.54391
17 - 2 - -0.53586
18 - 2 - -0.52069
19 - 2 - -0.47169
20 - 2 - -0.46433
21 - 2 - -0.44653
22 - 2 - -0.41848
23 - 2 - -0.39367
24 - 2 - -0.37843
25 - 2 - -0.33957
26 - 2 - -0.33041
27 - 2 - -0.29363
28 - 0 - -0.04947
29 - 0 - -0.02553
30 - 0 - -0.01259
31 - 0 - 0.00811
32 - 0 - 0.03149
33 - 0 - 0.03638
34 - 0 - 0.05801
35 - 0 - 0.06501
36 - 0 - 0.07122
37 - 0 - 0.07404
38 - 0 - 0.08453
39 - 0 - 0.10638
40 - 0 - 0.10889
41 - 0 - 0.12809
42 - 0 - 0.13736
43 - 0 - 0.15824
44 - 0 - 0.17178
45 - 0 - 0.17299
46 - 0 - 0.17989
47 - 0 - 0.20252
48 - 0 - 0.21159
49 - 0 - 0.21303
50 - 0 - 0.22328
51 - 0 - 0.22952
52 - 0 - 0.239
53 - 0 - 0.25072
54 - 0 - 0.26126
55 - 0 - 0.2756
56 - 0 - 0.28468
57 - 0 - 0.28887
58 - 0 - 0.29826
59 - 0 - 0.31036
60 - 0 - 0.31593
61 - 0 - 0.32944
62 - 0 - 0.33488
63 - 0 - 0.35331
64 - 0 - 0.36501
65 - 0 - 0.37377
66 - 0 - 0.41201
67 - 0 - 0.43265
68 - 0 - 0.4721
69 - 0 - 0.49097
70 - 0 - 0.50222
71 - 0 - 0.52039
72 - 0 - 0.52785
73 - 0 - 0.54784
74 - 0 - 0.59
75 - 0 - 0.61485
76 - 0 - 0.62789
77 - 0 - 0.63415
78 - 0 - 0.64888
79 - 0 - 0.68112
80 - 0 - 0.68969
81 - 0 - 0.71832
82 - 0 - 0.73239
83 - 0 - 0.7689
84 - 0 - 0.80409
85 - 0 - 0.84979
86 - 0 - 0.86196
87 - 0 - 0.90045
88 - 0 - 0.91313
89 - 0 - 0.9713
90 - 0 - 0.98601
91 - 0 - 1.00959
92 - 0 - 1.01255
93 - 0 - 1.02909
94 - 0 - 1.03792
95 - 0 - 1.06364
96 - 0 - 1.06979
97 - 0 - 1.08926
98 - 0 - 1.10252
99 - 0 - 1.13048
100 - 0 - 1.1509
101 - 0 - 1.17072
102 - 0 - 1.17903
103 - 0 - 1.19072
104 - 0 - 1.21174
105 - 0 - 1.24248
106 - 0 - 1.27617
107 - 0 - 1.29283
108 - 0 - 1.30303
109 - 0 - 1.3577
110 - 0 - 1.37304
111 - 0 - 1.46185
112 - 0 - 1.47345
113 - 0 - 1.51278
114 - 0 - 1.51645
115 - 0 - 1.53183
116 - 0 - 1.57472
117 - 0 - 1.59001
118 - 0 - 1.60339
119 - 0 - 1.65651
120 - 0 - 1.70718
121 - 0 - 1.71242
122 - 0 - 1.78614
123 - 0 - 1.83617
124 - 0 - 1.84826
125 - 0 - 1.88779
126 - 0 - 1.89319
127 - 0 - 1.94149
128 - 0 - 1.96779
129 - 0 - 2.01246
130 - 0 - 2.07285
131 - 0 - 2.12838
132 - 0 - 2.15565
133 - 0 - 2.16406
134 - 0 - 2.25436
135 - 0 - 2.27416
136 - 0 - 2.31369
137 - 0 - 2.3392
138 - 0 - 2.38047
139 - 0 - 2.39493
140 - 0 - 2.44963
141 - 0 - 2.51332
142 - 0 - 2.5556
143 - 0 - 2.57329
144 - 0 - 2.64052
145 - 0 - 2.65092
146 - 0 - 2.71056
147 - 0 - 2.72846
148 - 0 - 2.80155
149 - 0 - 2.82184
150 - 0 - 2.88861
151 - 0 - 2.92761
152 - 0 - 2.96832
153 - 0 - 3.09471
154 - 0 - 3.19434
155 - 0 - 3.2024
156 - 0 - 3.27666
157 - 0 - 3.32207
158 - 0 - 3.32796
159 - 0 - 3.35234
160 - 0 - 3.37876
161 - 0 - 3.40645
162 - 0 - 3.46061
163 - 0 - 3.49606
164 - 0 - 3.55324
165 - 0 - 3.56914
166 - 0 - 3.59486
167 - 0 - 3.61814
168 - 0 - 3.66632
169 - 0 - 3.74464
170 - 0 - 3.83841
171 - 0 - 3.90476
172 - 0 - 4.16669
173 - 0 - 4.26428
174 - 0 - 4.3981
175 - 0 - 4.92029
176 - 0 - 4.96375
177 - 0 - 5.00506
178 - 0 - 5.05181
179 - 0 - 5.19735
180 - 0 - 5.21964
181 - 0 - 5.37907
182 - 0 - 5.46888
183 - 0 - 5.73291
184 - 0 - 5.78945
185 - 0 - 6.05996
186 - 0 - 6.13085
187 - 0 - 6.70676
188 - 0 - 6.76196
189 - 0 - 6.767
190 - 0 - 6.80754
191 - 0 - 6.85674
192 - 0 - 6.90674
193 - 0 - 6.92618
194 - 0 - 6.96177
195 - 0 - 6.97626
196 - 0 - 7.0133
197 - 0 - 7.04404
198 - 0 - 7.072
199 - 0 - 7.08833
200 - 0 - 7.13911
201 - 0 - 7.19062
202 - 0 - 7.21559
203 - 0 - 7.24558
204 - 0 - 7.29996
205 - 0 - 7.35951
206 - 0 - 7.40239
207 - 0 - 23.91152
208 - 0 - 23.99814
209 - 0 - 24.10087
210 - 0 - 49.87677
211 - 0 - 49.90801
212 - 0 - 49.96878
213 - 0 - 50.01936
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.60233  
2 C 0.83426  
3 O -0.63466  
4 O -0.67474  
5 H 0.49812  
6 C 0.81573  
7 O -0.68614  
8 H 0.50332  
9 O -0.58323  
10 H 0.26273  
11 H 0.26696  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999080810 - -10.096775856
2 C1 Val(2S) 1.092717867 - -0.309568959
3 C1 Ryd(4S) 0.001443303 - 1.253318662
4 C1 Ryd(3S) 0.000114932 - 1.197248036
5 C1 Ryd(5S) 0.000001563 - 22.896578330
6 C1 Val(2p) 1.069627626 - -0.155260813
7 C1 Ryd(4p) 0.004409685 - 0.809907109
8 C1 Ryd(3p) 0.000250115 - 0.598067262
9 C1 Ryd(5p) 0.000154908 - 2.859262474
10 C1 Val(2p) 1.182526683 - -0.164119289
11 C1 Ryd(4p) 0.004038800 - 0.660161211
12 C1 Ryd(3p) 0.000214628 - 0.492303787
13 C1 Ryd(5p) 0.000053089 - 2.853700898
14 C1 Val(2p) 1.239127671 - -0.163567974
15 C1 Ryd(4p) 0.000736565 - 0.624136282
16 C1 Ryd(3p) 0.000145042 - 0.357233428
17 C1 Ryd(5p) 0.000035787 - 2.911579333
18 C1 Ryd(3d) 0.002265274 - 1.741622260
19 C1 Ryd(4d) 0.000104743 - 3.474023222
20 C1 Ryd(3d) 0.000590281 - 1.102159857
21 C1 Ryd(4d) 0.000110022 - 3.018107623
22 C1 Ryd(3d) 0.001310290 - 1.295070168
23 C1 Ryd(4d) 0.000239234 - 3.332458213
24 C1 Ryd(3d) 0.000950659 - 1.402253629
25 C1 Ryd(4d) 0.000221429 - 3.388076516
26 C1 Ryd(3d) 0.001775322 - 1.399447928
27 C1 Ryd(4d) 0.000086994 - 3.362114975
28 C2 Cor(1S) 1.999463274 - -10.244778332
29 C2 Val(2S) 0.777773918 - -0.199514122
30 C2 Ryd(3S) 0.004574424 - 0.774828529
31 C2 Ryd(4S) 0.000167928 - 1.393706881
32 C2 Ryd(5S) 0.000063476 - 21.807292003
33 C2 Val(2p) 0.845421170 - -0.116311730
34 C2 Ryd(4p) 0.005489189 - 1.179647172
35 C2 Ryd(3p) 0.000791023 - 0.422169330
36 C2 Ryd(5p) 0.000232758 - 2.383728027
37 C2 Val(2p) 0.776328646 - -0.063321030
38 C2 Ryd(4p) 0.017875852 - 1.167188814
39 C2 Ryd(3p) 0.000555089 - 0.390208221
40 C2 Ryd(5p) 0.000145085 - 2.414324620
41 C2 Val(2p) 0.727978950 - -0.179053926
42 C2 Ryd(4p) 0.001358513 - 0.765625083
43 C2 Ryd(3p) 0.000452223 - 0.265824006
44 C2 Ryd(5p) 0.000181467 - 2.368595951
45 C2 Ryd(4d) 0.002203613 - 3.344020989
46 C2 Ryd(3d) 0.000081213 - 3.144781153
47 C2 Ryd(4d) 0.000846864 - 2.592836685
48 C2 Ryd(3d) 0.000067899 - 2.379094637
49 C2 Ryd(4d) 0.001697232 - 2.806922981
50 C2 Ryd(3d) 0.000051496 - 2.490005862
51 C2 Ryd(4d) 0.001309473 - 3.330635223
52 C2 Ryd(3d) 0.000076200 - 3.103276716
53 C2 Ryd(4d) 0.000372612 - 2.802079563
54 C2 Ryd(3d) 0.000185182 - 2.595851201
55 O3 Cor(1S) 1.999705336 - -18.904179679
56 O3 Val(2S) 1.704497901 - -0.955471327
57 O3 Ryd(3S) 0.001224406 - 1.157205738
58 O3 Ryd(4S) 0.000177157 - 1.362528592
59 O3 Ryd(5S) 0.000000414 - 49.500186881
60 O3 Val(2p) 1.834456476 - -0.327841642
61 O3 Ryd(3p) 0.004309981 - 0.761938994
62 O3 Ryd(4p) 0.000278108 - 0.966332877
63 O3 Ryd(5p) 0.000003860 - 5.111093115
64 O3 Val(2p) 1.570521800 - -0.362768694
65 O3 Ryd(3p) 0.000895147 - 0.575738437
66 O3 Ryd(4p) 0.000190874 - 1.127889138
67 O3 Ryd(5p) 0.000088727 - 5.542890706
68 O3 Val(2p) 1.495092935 - -0.314258382
69 O3 Ryd(3p) 0.001240134 - 0.505163455
70 O3 Ryd(4p) 0.000209780 - 0.863682820
71 O3 Ryd(5p) 0.000008100 - 4.936790215
72 O3 Ryd(3d) 0.005539924 - 1.715522736
73 O3 Ryd(4d) 0.000080049 - 6.913437067
74 O3 Ryd(3d) 0.000340515 - 1.429717556
75 O3 Ryd(4d) 0.000014660 - 6.692664000
76 O3 Ryd(3d) 0.006157636 - 1.567107653
77 O3 Ryd(4d) 0.000028428 - 6.830573306
78 O3 Ryd(3d) 0.007216065 - 2.015831604
79 O3 Ryd(4d) 0.000035778 - 7.008415782
80 O3 Ryd(3d) 0.002337645 - 1.676089236
81 O3 Ryd(4d) 0.000011532 - 6.832218001
82 O4 Cor(1S) 1.999735697 - -19.003564045
83 O4 Val(2S) 1.677059393 - -0.988299930
84 O4 Ryd(3S) 0.000539032 - 1.235149714
85 O4 Ryd(4S) 0.000093502 - 2.354196774
86 O4 Ryd(5S) 0.000000156 - 49.130459667
87 O4 Val(2p) 1.434219547 - -0.375620083
88 O4 Ryd(3p) 0.002225517 - 0.539513693
89 O4 Ryd(4p) 0.000136161 - 1.456559005
90 O4 Ryd(5p) 0.000057318 - 4.997810631
91 O4 Val(2p) 1.737784148 - -0.396867453
92 O4 Ryd(3p) 0.001467543 - 0.522130477
93 O4 Ryd(4p) 0.000157475 - 1.375708916
94 O4 Ryd(5p) 0.000049067 - 4.792480749
95 O4 Val(2p) 1.801596245 - -0.383887683
96 O4 Ryd(3p) 0.001258150 - 0.417607589
97 O4 Ryd(4p) 0.000046042 - 1.170940335
98 O4 Ryd(5p) 0.000009650 - 4.569977394
99 O4 Ryd(3d) 0.006770806 - 2.022157894
100 O4 Ryd(4d) 0.000045236 - 6.968956074
101 O4 Ryd(3d) 0.000544541 - 1.433643044
102 O4 Ryd(4d) 0.000032480 - 6.717701812
103 O4 Ryd(3d) 0.004126854 - 1.425210614
104 O4 Ryd(4d) 0.000010994 - 6.693265066
105 O4 Ryd(3d) 0.003364921 - 1.641660810
106 O4 Ryd(4d) 0.000066588 - 6.858454242
107 O4 Ryd(3d) 0.003341767 - 1.652813316
108 O4 Ryd(4d) 0.000003810 - 6.785463972
109 H5 Val(1S) 0.498878122 - 0.046875143
110 H5 Ryd(2S) 0.001341845 - 1.175266430
111 H5 Ryd(3S) 0.000432210 - 1.573177374
112 H5 Ryd(2p) 0.000299666 - 2.541720419
113 H5 Ryd(2p) 0.000344632 - 2.282712757
114 H5 Ryd(2p) 0.000585765 - 1.850290971
115 C6 Cor(1S) 1.999471185 - -10.208990899
116 C6 Val(2S) 0.761826229 - -0.153299594
117 C6 Ryd(3S) 0.004528029 - 0.844411915
118 C6 Ryd(4S) 0.000156316 - 1.278841226
119 C6 Ryd(5S) 0.000053662 - 21.826323006
120 C6 Val(2p) 0.869594029 - -0.057159983
121 C6 Ryd(4p) 0.013361628 - 1.276221442
122 C6 Ryd(3p) 0.000870292 - 0.501837572
123 C6 Ryd(5p) 0.000224245 - 2.220112317
124 C6 Val(2p) 0.746815113 - -0.039802451
125 C6 Ryd(4p) 0.010434073 - 1.221189557
126 C6 Ryd(3p) 0.000638550 - 0.475465006
127 C6 Ryd(5p) 0.000187876 - 2.343348928
128 C6 Val(2p) 0.766202793 - -0.143529988
129 C6 Ryd(4p) 0.002035590 - 0.799751224
130 C6 Ryd(3p) 0.000431740 - 0.289784522
131 C6 Ryd(5p) 0.000280937 - 2.383454746
132 C6 Ryd(4d) 0.001594934 - 3.373890899
133 C6 Ryd(3d) 0.000061929 - 3.206590247
134 C6 Ryd(4d) 0.000947210 - 2.719110555
135 C6 Ryd(3d) 0.000044282 - 2.423575331
136 C6 Ryd(4d) 0.001512036 - 2.773530086
137 C6 Ryd(3d) 0.000073992 - 2.511160172
138 C6 Ryd(4d) 0.002365153 - 3.414927994
139 C6 Ryd(3d) 0.000056443 - 3.061459554
140 C6 Ryd(4d) 0.000346492 - 2.878867935
141 C6 Ryd(3d) 0.000154764 - 2.680656744
142 O7 Cor(1S) 1.999722540 - -18.954150000
143 O7 Val(2S) 1.670420636 - -0.939300093
144 O7 Ryd(3S) 0.000860741 - 1.111405501
145 O7 Ryd(4S) 0.000338163 - 1.566747645
146 O7 Ryd(5S) 0.000000342 - 49.609337348
147 O7 Val(2p) 1.686135687 - -0.339026314
148 O7 Ryd(3p) 0.002005575 - 0.693368975
149 O7 Ryd(4p) 0.000153811 - 1.394985871
150 O7 Ryd(5p) 0.000037845 - 5.026137985
151 O7 Val(2p) 1.510312464 - -0.344735520
152 O7 Ryd(3p) 0.001498339 - 0.586613748
153 O7 Ryd(4p) 0.000193407 - 1.345274193
154 O7 Ryd(5p) 0.000074555 - 4.921297212
155 O7 Val(2p) 1.791293431 - -0.339244630
156 O7 Ryd(3p) 0.001821089 - 0.435998993
157 O7 Ryd(4p) 0.000135961 - 1.185074010
158 O7 Ryd(5p) 0.000013906 - 4.656014607
159 O7 Ryd(3d) 0.003444934 - 1.747097006
160 O7 Ryd(4d) 0.000056858 - 6.918009607
161 O7 Ryd(3d) 0.002783908 - 1.392147007
162 O7 Ryd(4d) 0.000010640 - 6.703906130
163 O7 Ryd(3d) 0.002652622 - 1.538176678
164 O7 Ryd(4d) 0.000032845 - 6.801347186
165 O7 Ryd(3d) 0.008382849 - 2.043464584
166 O7 Ryd(4d) 0.000023956 - 7.041629076
167 O7 Ryd(3d) 0.003726032 - 1.725282888
168 O7 Ryd(4d) 0.000009239 - 6.849367334
169 H8 Val(1S) 0.493077838 - 0.091561146
170 H8 Ryd(3S) 0.002053203 - 1.597480906
171 H8 Ryd(2S) 0.000214971 - 1.558376264
172 H8 Ryd(2p) 0.000516689 - 2.807802575
173 H8 Ryd(2p) 0.000289475 - 2.404970039
174 H8 Ryd(2p) 0.000527059 - 1.928971482
175 O9 Cor(1S) 1.999728573 - -18.845352094
176 O9 Val(2S) 1.699043949 - -0.901243061
177 O9 Ryd(3S) 0.001136785 - 1.281414544
178 O9 Ryd(4S) 0.000036616 - 1.396216101
179 O9 Ryd(5S) 0.000000151 - 49.568652418
180 O9 Val(2p) 1.650076066 - -0.297760555
181 O9 Ryd(3p) 0.001568842 - 0.700177470
182 O9 Ryd(4p) 0.000059448 - 1.192354600
183 O9 Ryd(5p) 0.000065400 - 5.339232931
184 O9 Val(2p) 1.757471968 - -0.281766006
185 O9 Ryd(3p) 0.003147117 - 0.669368449
186 O9 Ryd(4p) 0.000070950 - 1.109789063
187 O9 Ryd(5p) 0.000027995 - 5.174322617
188 O9 Val(2p) 1.447069249 - -0.259165140
189 O9 Ryd(3p) 0.000711043 - 0.601692797
190 O9 Ryd(4p) 0.000023561 - 0.925226880
191 O9 Ryd(5p) 0.000009386 - 4.918182104
192 O9 Ryd(3d) 0.007551593 - 1.983569226
193 O9 Ryd(4d) 0.000046812 - 6.981768191
194 O9 Ryd(3d) 0.004783313 - 1.578156022
195 O9 Ryd(4d) 0.000038826 - 6.840745970
196 O9 Ryd(3d) 0.001593757 - 1.543812329
197 O9 Ryd(4d) 0.000007854 - 6.788349600
198 O9 Ryd(3d) 0.006448903 - 1.839339704
199 O9 Ryd(4d) 0.000081375 - 6.984806453
200 O9 Ryd(3d) 0.002420651 - 1.709016162
201 O9 Ryd(4d) 0.000011405 - 6.859516669
202 H10 Val(1S) 0.735645692 - 0.006323374
203 H10 Ryd(2S) 0.001022593 - 0.702966276
204 H10 Ryd(3S) 0.000106125 - 2.057741772
205 H10 Ryd(2p) 0.000137497 - 2.067910856
206 H10 Ryd(2p) 0.000205062 - 2.525186099
207 H10 Ryd(2p) 0.000152945 - 2.268539993
208 H11 Val(1S) 0.731677655 - -0.008847018
209 H11 Ryd(2S) 0.000731254 - 0.553173131
210 H11 Ryd(3S) 0.000096156 - 2.173552952
211 H11 Ryd(2p) 0.000158245 - 2.017225264
212 H11 Ryd(2p) 0.000176493 - 2.095667518
213 H11 Ryd(2p) 0.000201227 - 2.653528125

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.77%)p2.73(73.08%)d0.01(0.14%) 1.039344893 - -0.189153773
2 BD(1)C2(C1) 2s(38.74%)p1.58(61.22%)d0.00(0.04%) 1.002337966 - -0.187732392
3 BD(1)C1(C6) 1s(26.80%)p2.73(73.09%)d0.00(0.11%) 1.093615494 - -0.193472415
4 BD(1)C6(C1) 6s(36.16%)p1.76(63.80%)d0.00(0.05%) 0.965527149 - -0.156739681
5 BD(1)C1(H10) 1s(24.02%)p3.16(75.91%)d0.00(0.08%) 1.235960596 - -0.195728145
6 BD(1)H10(C1) 10s(99.98%)p0.00(0.02%) 0.735827301 - 0.007886125
7 BD(1)C1(H11) 1s(22.41%)p3.46(77.49%)d0.00(0.10%) 1.221296419 - -0.198260854
8 BD(1)H11(C1) 11s(99.98%)p0.00(0.02%) 0.731836519 - -0.007642193
9 BD(1)C2(O3) 2s(33.15%)p2.01(66.74%)d0.00(0.11%) 0.706825597 - -0.036619012
10 BD(1)O3(C2) 3s(40.34%)p1.47(59.13%)d0.01(0.53%) 1.315398277 - -0.551484653
11 BD(2)C2(O3) 2s(0.16%)p99.99(99.65%)d1.22(0.19%) 0.727481278 - -0.177323929
12 BD(2)O3(C2) 3s(0.20%)p99.99(99.39%)d2.01(0.41%) 1.496155452 - -0.317637780
13 BD(1)C2(O4) 2s(27.96%)p2.57(71.93%)d0.00(0.11%) 0.697748220 - -0.123985809
14 BD(1)O4(C2) 4s(34.25%)p1.91(65.40%)d0.01(0.34%) 1.385251462 - -0.569554528
15 BD(1)O4(H5) 4s(21.35%)p3.67(78.30%)d0.02(0.35%) 1.496868709 - -0.518435482
16 BD(1)H5(O4) 5s(99.95%)p0.00(0.05%) 0.499075053 - 0.055644102
17 BD(1)C6(O7) 6s(28.90%)p2.46(70.97%)d0.00(0.12%) 0.710766684 - -0.080052145
18 BD(1)O7(C6) 7s(32.93%)p2.03(66.70%)d0.01(0.37%) 1.378289680 - -0.514346169
19 BD(1)C6(O9) 6s(34.64%)p1.88(65.26%)d0.00(0.10%) 0.710043416 - 0.020427795
20 BD(1)O9(C6) 9s(41.21%)p1.41(58.22%)d0.01(0.56%) 1.304303408 - -0.501477759
21 BD(2)C6(O9) 6s(0.17%)p99.99(99.67%)d0.95(0.16%) 0.766195410 - -0.143449570
22 BD(2)O9(C6) 9s(0.23%)p99.99(99.36%)d1.78(0.41%) 1.450021093 - -0.262669809
23 BD(1)O7(H8) 7s(24.47%)p3.07(75.11%)d0.02(0.42%) 1.533296353 - -0.495760017
24 BD(1)H8(O7) 8s(99.91%)p0.00(0.09%) 0.493287188 - 0.105297112
25 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999075038 - -10.097068839
26 CR(1)C2 s(100.00%) 1.999464471 - -10.244684135
27 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999704502 - -18.905255738
28 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999735138 - -19.004215144
29 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999473384 - -10.208882938
30 CR(1)O7 s(100.00%)p0.00(0.00%) 1.999721849 - -18.954889123
31 CR(1)O9 s(100.00%)p0.00(0.00%) 1.999726565 - -18.846797676
32 LP(1)O3 s(58.63%)p0.70(41.27%)d0.00(0.10%) 1.972844824 - -0.754136770
33 LP(2)O3 s(0.81%)p99.99(98.88%)d0.38(0.31%) 1.843661687 - -0.337136194
34 LP(1)O4 s(44.31%)p1.25(55.54%)d0.00(0.15%) 1.977425975 - -0.671966121
35 LP(2)O4 s(0.00%)p1.00(99.76%)d0.00(0.24%) 1.810685054 - -0.386755701
36 LP(1)O7 s(42.48%)p1.35(57.36%)d0.00(0.16%) 1.972795387 - -0.611900573
37 LP(2)O7 s(0.05%)p99.99(99.66%)d5.89(0.29%) 1.796908620 - -0.342398121
38 LP(1)O9 s(58.54%)p0.71(41.36%)d0.00(0.10%) 1.980320793 - -0.704021463
39 LP(2)O9 s(0.00%)p1.00(99.63%)d0.00(0.37%) 1.843237119 - -0.270670214
40 RY*(1)C1 s(3.73%)p23.96(89.33%)d1.86(6.94%) 0.004416452 - 0.712102713
41 RY*(2)C1 s(0.10%)p99.99(93.63%)d61.03(6.26%) 0.003939885 - 0.850416339
42 RY*(3)C1 s(63.27%)p0.23(14.50%)d0.35(22.24%) 0.001428462 - 1.147168789
43 RY*(4)C1 s(14.18%)p2.25(31.91%)d3.80(53.91%) 0.000907270 - 1.001618164
44 RY*(5)C1 s(7.88%)p2.19(17.25%)d9.50(74.87%) 0.000623282 - 1.294695927
45 RY*(6)C1 s(5.94%)p2.91(17.29%)d12.93(76.77%) 0.000461820 - 1.138362393
46 RY*(7)C1 s(1.96%)p24.99(48.87%)d25.14(49.17%) 0.000354659 - 1.134628725
47 RY*(8)C1 s(0.07%)p99.99(43.16%)d99.99(56.78%) 0.000294736 - 1.246552873
48 RY*(9)C1 s(0.95%)p39.35(37.22%)d65.37(61.83%) 0.000206609 - 1.282933445
49 RY*(10)C1 s(12.46%)p2.86(35.67%)d4.16(51.86%) 0.000158252 - 1.325446043
50 RY*(11)C1 s(0.24%)p99.99(87.26%)d52.69(12.50%) 0.000110870 - 2.763489680
51 RY*(12)C1 s(2.92%)p16.13(47.09%)d17.12(49.99%) 0.000066022 - 1.849486060
52 RY*(13)C1 s(9.25%)p2.67(24.69%)d7.14(66.05%) 0.000031754 - 2.835936380
53 RY*(14)C1 s(3.93%)p17.78(69.95%)d6.64(26.12%) 0.000027903 - 1.199342715
54 RY*(15)C1 s(97.16%)p0.03(2.64%)d0.00(0.20%) 0.000000136 - 22.423617751
55 RY*(16)C1 s(0.63%)p75.51(47.41%)d82.77(51.96%) 0.000000804 - 1.648090458
56 RY*(17)C1 s(1.47%)p64.80(94.97%)d2.44(3.57%) 0.000000905 - 2.846136897
57 RY*(18)C1 s(0.32%)p39.65(12.71%)d99.99(86.97%) 0.000000235 - 3.139362304
58 RY*(19)C1 s(65.20%)p0.08(5.19%)d0.45(29.60%) 0.000001179 - 1.620324481
59 RY*(20)C1 s(1.94%)p1.65(3.22%)d48.79(94.84%) 0.000004240 - 3.323089085
60 RY*(21)C1 s(4.71%)p15.68(73.89%)d4.54(21.40%) 0.000004437 - 2.839808873
61 RY*(22)C1 s(1.69%)p1.52(2.57%)d56.67(95.74%) 0.000000966 - 3.390612242
62 RY*(1)C2 s(6.55%)p14.20(93.10%)d0.05(0.35%) 0.017557712 - 1.086396903
63 RY*(2)C2 s(13.11%)p5.24(68.64%)d1.39(18.25%) 0.006240692 - 1.438211917
64 RY*(3)C2 s(1.73%)p3.06(5.31%)d53.62(92.96%) 0.002345440 - 2.486151903
65 RY*(4)C2 s(17.04%)p1.55(26.39%)d3.32(56.56%) 0.002204370 - 2.244010337
66 RY*(5)C2 s(7.98%)p6.46(51.58%)d5.06(40.43%) 0.001203182 - 1.324723920
67 RY*(6)C2 s(0.95%)p36.39(34.75%)d67.34(64.30%) 0.001143732 - 2.076432950
68 RY*(7)C2 s(32.87%)p1.52(49.97%)d0.52(17.16%) 0.000646664 - 1.020103750
69 RY*(8)C2 s(8.82%)p4.58(40.36%)d5.77(50.83%) 0.000170929 - 1.342083099
70 RY*(9)C2 s(43.60%)p0.86(37.71%)d0.43(18.69%) 0.000142476 - 8.432326074
71 RY*(10)C2 s(8.82%)p7.25(63.91%)d3.09(27.27%) 0.000078250 - 3.007637542
72 RY*(11)C2 s(7.08%)p1.52(10.79%)d11.60(82.12%) 0.000056056 - 2.178039277
73 RY*(12)C2 s(35.34%)p0.94(33.31%)d0.89(31.35%) 0.000036251 - 1.314539498
74 RY*(13)C2 s(43.27%)p0.65(28.10%)d0.66(28.63%) 0.000006353 - 10.976700836
75 RY*(14)C2 s(1.97%)p2.24(4.41%)d47.50(93.61%) 0.000004302 - 3.030127228
76 RY*(15)C2 s(23.54%)p3.09(72.81%)d0.16(3.65%) 0.000010603 - 2.079322460
77 RY*(16)C2 s(26.29%)p1.68(44.24%)d1.12(29.47%) 0.000013922 - 5.432102541
78 RY*(17)C2 s(3.87%)p0.73(2.80%)d24.13(93.33%) 0.000001725 - 2.721630963
79 RY*(18)C2 s(7.38%)p1.12(8.28%)d11.42(84.34%) 0.000002503 - 2.910258508
80 RY*(19)C2 s(5.93%)p14.98(88.81%)d0.89(5.26%) 0.000006550 - 0.502567660
81 RY*(20)C2 s(2.80%)p1.84(5.15%)d32.82(92.04%) 0.000002244 - 2.996346863
82 RY*(21)C2 s(0.66%)p54.39(35.69%)d97.01(63.65%) 0.000007948 - 2.609641763
83 RY*(22)C2 s(0.37%)p99.99(94.35%)d14.32(5.28%) 0.000005335 - 2.680653793
84 RY*(1)O3 s(11.32%)p7.56(85.58%)d0.27(3.10%) 0.004129309 - 0.893716959
85 RY*(2)O3 s(0.65%)p99.99(88.00%)d17.35(11.35%) 0.001261770 - 0.612531546
86 RY*(3)O3 s(32.50%)p1.60(52.03%)d0.48(15.48%) 0.000446560 - 0.709459406
87 RY*(4)O3 s(12.06%)p4.36(52.60%)d2.93(35.34%) 0.000288669 - 1.338454430
88 RY*(5)O3 s(1.70%)p32.42(55.16%)d25.35(43.14%) 0.000212791 - 1.267948631
89 RY*(6)O3 s(24.85%)p1.24(30.88%)d1.78(44.27%) 0.000158500 - 1.968448827
90 RY*(7)O3 s(11.57%)p2.79(32.32%)d4.85(56.11%) 0.000126211 - 1.676408325
91 RY*(8)O3 s(7.30%)p8.79(64.13%)d3.92(28.57%) 0.000107731 - 1.663412690
92 RY*(9)O3 s(30.70%)p0.73(22.49%)d1.52(46.81%) 0.000092811 - 2.007022007
93 RY*(10)O3 s(10.38%)p1.34(13.89%)d7.29(75.72%) 0.000038683 - 1.784559653
94 RY*(11)O3 s(1.37%)p65.08(89.11%)d6.96(9.53%) 0.000015202 - 4.765506948
95 RY*(12)O3 s(0.01%)p1.00(99.85%)d0.00(0.15%) 0.000000203 - 4.940786491
96 RY*(13)O3 s(0.10%)p99.99(99.85%)d0.54(0.05%) 0.000001618 - 5.078180909
97 RY*(14)O3 s(0.38%)p9.20(3.47%)d99.99(96.15%) 0.000002486 - 6.455805388
98 RY*(15)O3 s(47.95%)p0.20(9.66%)d0.88(42.39%) 0.000007189 - 1.076924169
99 RY*(16)O3 s(0.01%)p1.00(0.14%)d99.99(99.85%) 0.000000020 - 6.517321218
100 RY*(17)O3 s(0.04%)p99.99(8.78%)d99.99(91.18%) 0.000000603 - 1.493861757
101 RY*(18)O3 s(0.01%)p99.99(10.21%)d99.99(89.78%) 0.000000259 - 6.145032925
102 RY*(19)O3 s(99.81%)p0.00(0.14%)d0.00(0.05%) 0.000000021 - 49.378123675
103 RY*(20)O3 s(0.00%)p1.00(1.20%)d82.11(98.80%) 0.000000299 - 6.898075468
104 RY*(21)O3 s(7.19%)p11.21(80.57%)d1.70(12.24%) 0.000007284 - 1.657877931
105 RY*(22)O3 s(0.14%)p9.37(1.28%)d99.99(98.59%) 0.000000406 - 6.764689968
106 RY*(1)O4 s(6.61%)p13.67(90.42%)d0.45(2.96%) 0.002435875 - 0.812108945
107 RY*(2)O4 s(0.51%)p99.99(89.64%)d19.24(9.85%) 0.000979938 - 0.788219273
108 RY*(3)O4 s(17.47%)p2.37(41.40%)d2.35(41.12%) 0.000705430 - 1.315011002
109 RY*(4)O4 s(3.98%)p13.03(51.84%)d11.11(44.18%) 0.000226888 - 1.088891134
110 RY*(5)O4 s(7.03%)p2.13(14.99%)d11.09(77.97%) 0.000169514 - 1.733747363
111 RY*(6)O4 s(13.09%)p0.70(9.16%)d5.94(77.76%) 0.000130671 - 2.042376958
112 RY*(7)O4 s(0.35%)p99.99(92.47%)d20.40(7.18%) 0.000050873 - 1.315463577
113 RY*(8)O4 s(0.45%)p99.99(87.80%)d26.12(11.75%) 0.000016620 - 1.654172471
114 RY*(9)O4 s(2.82%)p28.57(80.64%)d5.86(16.53%) 0.000019815 - 0.955910969
115 RY*(10)O4 s(48.28%)p0.53(25.37%)d0.55(26.35%) 0.000007317 - 1.411668922
116 RY*(11)O4 s(95.58%)p0.01(0.96%)d0.04(3.46%) 0.000010623 - 1.722112266
117 RY*(12)O4 s(0.11%)p99.99(13.29%)d99.99(86.60%) 0.000016476 - 2.142776175
118 RY*(13)O4 s(99.93%)p0.00(0.03%)d0.00(0.04%) 0.000000005 - 49.630240999
119 RY*(14)O4 s(0.59%)p3.06(1.80%)d99.99(97.61%) 0.000000758 - 6.684349141
120 RY*(15)O4 s(1.54%)p59.15(91.16%)d4.73(7.29%) 0.000001086 - 4.928207004
121 RY*(16)O4 s(0.01%)p1.00(2.84%)d34.17(97.15%) 0.000000046 - 6.484908751
122 RY*(17)O4 s(0.06%)p99.99(13.95%)d99.99(85.99%) 0.000001960 - 1.447740110
123 RY*(18)O4 s(0.67%)p1.08(0.73%)d99.99(98.60%) 0.000000018 - 6.504964545
124 RY*(19)O4 s(0.55%)p99.99(89.45%)d18.03(9.99%) 0.000000638 - 4.090596668
125 RY*(20)O4 s(0.11%)p28.54(3.19%)d99.99(96.70%) 0.000001007 - 6.419874144
126 RY*(21)O4 s(0.29%)p99.99(99.60%)d0.37(0.11%) 0.000000052 - 4.845463802
127 RY*(22)O4 s(0.05%)p5.57(0.26%)d99.99(99.69%) 0.000000693 - 6.745745351
128 RY*(1)H5 s(91.93%)p0.09(8.07%) 0.001468827 - 1.370232220
129 RY*(2)H5 s(0.02%)p99.99(99.98%) 0.000588366 - 1.842841689
130 RY*(3)H5 s(80.13%)p0.25(19.87%) 0.000483570 - 1.572146750
131 RY*(4)H5 s(21.81%)p3.59(78.19%) 0.000253887 - 2.056387734
132 RY*(5)H5 s(6.15%)p15.25(93.85%) 0.000012537 - 2.572790600
133 RY*(1)C6 s(12.11%)p7.23(87.54%)d0.03(0.35%) 0.014389090 - 1.172559265
134 RY*(2)C6 s(7.14%)p11.38(81.27%)d1.62(11.58%) 0.009450501 - 1.426864072
135 RY*(3)C6 s(2.76%)p13.68(37.80%)d21.51(59.44%) 0.002816880 - 2.246765416
136 RY*(4)C6 s(0.15%)p31.14(4.72%)d99.99(95.12%) 0.002366346 - 2.514331674
137 RY*(5)C6 s(12.35%)p3.14(38.83%)d3.95(48.82%) 0.001364313 - 1.599089806
138 RY*(6)C6 s(1.43%)p28.70(41.04%)d40.23(57.53%) 0.001166761 - 1.758745772
139 RY*(7)C6 s(43.02%)p0.73(31.44%)d0.59(25.54%) 0.000327528 - 1.942751823
140 RY*(8)C6 s(6.35%)p11.25(71.44%)d3.50(22.21%) 0.000177307 - 1.855203643
141 RY*(9)C6 s(37.30%)p1.37(51.06%)d0.31(11.64%) 0.000082714 - 4.196142343
142 RY*(10)C6 s(18.13%)p2.80(50.81%)d1.71(31.06%) 0.000037686 - 6.604198883
143 RY*(11)C6 s(28.75%)p1.07(30.88%)d1.40(40.37%) 0.000031474 - 1.520759871
144 RY*(12)C6 s(3.14%)p29.83(93.58%)d1.05(3.28%) 0.000002320 - 3.168617226
145 RY*(13)C6 s(2.25%)p41.93(94.43%)d1.47(3.31%) 0.000011109 - 1.203893957
146 RY*(14)C6 s(0.89%)p7.34(6.56%)d99.99(92.54%) 0.000001865 - 3.116775686
147 RY*(15)C6 s(59.15%)p0.68(40.51%)d0.01(0.34%) 0.000002896 - 13.563677729
148 RY*(16)C6 s(0.85%)p4.85(4.13%)d99.99(95.02%) 0.000001581 - 2.790235720
149 RY*(17)C6 s(52.18%)p0.43(22.34%)d0.49(25.48%) 0.000006404 - 1.533432454
150 RY*(18)C6 s(0.24%)p14.15(3.36%)d99.99(96.41%) 0.000003943 - 2.638363800
151 RY*(19)C6 s(0.33%)p99.99(79.05%)d63.16(20.62%) 0.000004416 - 0.854411227
152 RY*(20)C6 s(1.80%)p3.53(6.36%)d50.92(91.84%) 0.000002970 - 3.138730814
153 RY*(21)C6 s(5.14%)p1.97(10.09%)d16.51(84.77%) 0.000004620 - 2.918152452
154 RY*(22)C6 s(4.67%)p2.79(13.04%)d17.63(82.29%) 0.000010756 - 2.706720969
155 RY*(1)O7 s(13.07%)p6.32(82.61%)d0.33(4.32%) 0.002080877 - 0.842150425
156 RY*(2)O7 s(0.99%)p89.03(87.90%)d11.25(11.11%) 0.001311137 - 0.760780394
157 RY*(3)O7 s(25.67%)p0.79(20.40%)d2.10(53.93%) 0.000812681 - 1.663549297
158 RY*(4)O7 s(35.41%)p1.72(61.01%)d0.10(3.58%) 0.000296065 - 0.975310167
159 RY*(5)O7 s(21.25%)p2.06(43.69%)d1.65(35.06%) 0.000247207 - 1.363561684
160 RY*(6)O7 s(7.99%)p2.60(20.81%)d8.91(71.20%) 0.000130652 - 2.296266228
161 RY*(7)O7 s(4.66%)p17.91(83.35%)d2.58(11.99%) 0.000076536 - 0.952036846
162 RY*(8)O7 s(6.94%)p5.77(40.06%)d7.63(53.00%) 0.000061737 - 1.737198291
163 RY*(9)O7 s(20.81%)p2.11(43.82%)d1.70(35.37%) 0.000036725 - 1.670846228
164 RY*(10)O7 s(2.98%)p13.81(41.18%)d18.72(55.83%) 0.000040272 - 2.320331702
165 RY*(11)O7 s(2.48%)p30.27(75.08%)d9.05(22.44%) 0.000012990 - 4.354742368
166 RY*(12)O7 s(0.57%)p99.99(99.29%)d0.25(0.14%) 0.000000115 - 4.845281328
167 RY*(13)O7 s(0.52%)p99.99(94.28%)d10.12(5.21%) 0.000001359 - 4.791733315
168 RY*(14)O7 s(0.68%)p5.75(3.93%)d99.99(95.39%) 0.000001388 - 6.462705164
169 RY*(15)O7 s(53.79%)p0.38(20.69%)d0.47(25.52%) 0.000009875 - 1.320958012
170 RY*(16)O7 s(0.11%)p1.56(0.18%)d99.99(99.71%) 0.000000053 - 6.477482443
171 RY*(17)O7 s(0.00%)p1.00(2.88%)d33.66(97.11%) 0.000000549 - 1.627843696
172 RY*(18)O7 s(0.01%)p99.99(6.57%)d99.99(93.42%) 0.000000055 - 6.376233280
173 RY*(19)O7 s(99.93%)p0.00(0.06%)d0.00(0.01%) 0.000000013 - 49.595934376
174 RY*(20)O7 s(0.02%)p99.99(5.09%)d99.99(94.88%) 0.000000122 - 6.838162321
175 RY*(21)O7 s(2.03%)p32.82(66.69%)d15.39(31.28%) 0.000009605 - 1.278875539
176 RY*(22)O7 s(0.13%)p12.40(1.62%)d99.99(98.25%) 0.000000471 - 6.743537927
177 RY*(1)H8 s(94.97%)p0.05(5.03%) 0.002228164 - 1.691443314
178 RY*(2)H8 s(0.72%)p99.99(99.28%) 0.000530008 - 1.927270509
179 RY*(3)H8 s(33.21%)p2.01(66.79%) 0.000363029 - 2.072723785
180 RY*(4)H8 s(36.34%)p1.75(63.66%) 0.000212943 - 2.566505306
181 RY*(5)H8 s(34.85%)p1.87(65.15%) 0.000057904 - 2.025922385
182 RY*(1)O9 s(1.41%)p67.51(95.38%)d2.27(3.21%) 0.003764729 - 0.855545227
183 RY*(2)O9 s(2.01%)p39.61(79.58%)d9.17(18.42%) 0.000855234 - 1.091652807
184 RY*(3)O9 s(76.64%)p0.20(15.14%)d0.11(8.21%) 0.000434923 - 1.134756448
185 RY*(4)O9 s(3.64%)p18.08(65.76%)d8.41(30.60%) 0.000206800 - 1.300131725
186 RY*(5)O9 s(0.02%)p99.99(25.60%)d99.99(74.38%) 0.000120931 - 1.903440760
187 RY*(6)O9 s(1.54%)p19.70(30.39%)d44.13(68.07%) 0.000082431 - 1.922444723
188 RY*(7)O9 s(1.19%)p24.86(29.71%)d57.83(69.10%) 0.000080414 - 2.018691793
189 RY*(8)O9 s(10.76%)p5.56(59.80%)d2.74(29.44%) 0.000024430 - 2.810740350
190 RY*(9)O9 s(74.77%)p0.26(19.20%)d0.08(6.03%) 0.000029131 - 1.796770318
191 RY*(10)O9 s(3.55%)p21.71(77.07%)d5.46(19.38%) 0.000002313 - 3.880466229
192 RY*(11)O9 s(2.68%)p34.76(93.18%)d1.54(4.14%) 0.000005696 - 1.024184059
193 RY*(12)O9 s(0.32%)p99.99(99.29%)d1.23(0.39%) 0.000000228 - 4.925032916
194 RY*(13)O9 s(99.88%)p0.00(0.09%)d0.00(0.03%) 0.000000044 - 49.569854571
195 RY*(14)O9 s(0.38%)p2.96(1.11%)d99.99(98.51%) 0.000000168 - 6.790838453
196 RY*(15)O9 s(6.73%)p13.13(88.35%)d0.73(4.93%) 0.000009169 - 1.094272882
197 RY*(16)O9 s(0.00%)p1.00(3.19%)d30.36(96.81%) 0.000000075 - 6.577356436
198 RY*(17)O9 s(1.55%)p2.91(4.51%)d60.66(93.95%) 0.000000151 - 1.554551618
199 RY*(18)O9 s(0.07%)p20.47(1.43%)d99.99(98.50%) 0.000000016 - 6.589389406
200 RY*(19)O9 s(1.31%)p69.49(91.08%)d5.80(7.60%) 0.000001168 - 4.814289611
201 RY*(20)O9 s(5.89%)p0.20(1.19%)d15.78(92.93%) 0.000000243 - 5.951256964
202 RY*(21)O9 s(5.63%)p3.56(20.04%)d13.21(74.33%) 0.000004174 - 1.564833903
203 RY*(22)O9 s(0.05%)p6.28(0.33%)d99.99(99.62%) 0.000000140 - 6.815559166
204 RY*(1)H10 s(97.60%)p0.02(2.40%) 0.001047001 - 0.769132661
205 RY*(2)H10 s(59.86%)p0.67(40.14%) 0.000129823 - 2.191230261
206 RY*(3)H10 s(1.41%)p70.04(98.59%) 0.000137452 - 2.073983313
207 RY*(4)H10 s(25.05%)p2.99(74.95%) 0.000092294 - 2.164127720
208 RY*(5)H10 s(16.10%)p5.21(83.90%) 0.000036045 - 2.422308291
209 RY*(1)H11 s(95.65%)p0.05(4.35%) 0.000762365 - 0.682659112
210 RY*(2)H11 s(0.76%)p99.99(99.24%) 0.000166162 - 1.984765179
211 RY*(3)H11 s(0.22%)p99.99(99.78%) 0.000143829 - 1.986971729
212 RY*(4)H11 s(94.08%)p0.06(5.92%) 0.000099726 - 2.353544066
213 RY*(5)H11 s(9.32%)p9.73(90.68%) 0.000032429 - 2.484002078

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.982528166 - -0.711503007
2 BD(1)C1-C6 3, 4 1.984469636 - -0.673086032
3 BD(1)C1-H10 5, 6 1.962983906 - -0.551301383
4 BD(1)C1-H11 7, 8 1.943700912 - -0.550031677
5 BD(1)C2-O3 9, 10 1.996710345 - -1.135906945
6 BD(2)C2-O3 11, 12 1.992442227 - -0.445507961
7 BD(1)C2-O4 13, 14 1.995682007 - -1.001826548
8 BD(1)O4-H5 15, 16 1.985373687 - -0.798682824
9 BD(1)C6-O7 17, 18 1.996202251 - -0.956288575
10 BD(1)C6-O9 19, 20 1.995576099 - -1.102907311
11 BD(2)C6-O9 21, 22 1.993346374 - -0.401596197
12 BD(1)O7-H8 23, 24 1.984446385 - -0.770182682
13 CR(1)C1 25 1.999075038 - -10.097068839
14 CR(1)C2 26 1.999464471 - -10.244684135
15 CR(1)O3 27 1.999704502 - -18.905255738
16 CR(1)O4 28 1.999735138 - -19.004215144
17 CR(1)C6 29 1.999473384 - -10.208882938
18 CR(1)O7 30 1.999721849 - -18.954889123
19 CR(1)O9 31 1.999726565 - -18.846797676
20 LP(1)O3 32 1.972844824 - -0.754136770
21 LP(2)O3 33 1.843661687 - -0.337136194
22 LP(1)O4 34 1.977425975 - -0.671966121
23 LP(2)O4 35 1.810685054 - -0.386755701
24 LP(1)O7 36 1.972795387 - -0.611900573
25 LP(2)O7 37 1.796908620 - -0.342398121
26 LP(1)O9 38 1.980320793 - -0.704021463
27 LP(2)O9 39 1.843237119 - -0.270670214
28 RY*(1)C1 40 0.004416452 - 0.712102713
29 RY*(2)C1 41 0.003939885 - 0.850416339
30 RY*(3)C1 42 0.001428462 - 1.147168789
31 RY*(4)C1 43 0.000907270 - 1.001618164
32 RY*(5)C1 44 0.000623282 - 1.294695927
33 RY*(6)C1 45 0.000461820 - 1.138362393
34 RY*(7)C1 46 0.000354659 - 1.134628725
35 RY*(8)C1 47 0.000294736 - 1.246552873
36 RY*(9)C1 48 0.000206609 - 1.282933445
37 RY*(10)C1 49 0.000158252 - 1.325446043
38 RY*(11)C1 50 0.000110870 - 2.763489680
39 RY*(12)C1 51 0.000066022 - 1.849486060
40 RY*(13)C1 52 0.000031754 - 2.835936380
41 RY*(14)C1 53 0.000027903 - 1.199342715
42 RY*(15)C1 54 0.000000136 - 22.423617751
43 RY*(16)C1 55 0.000000804 - 1.648090458
44 RY*(17)C1 56 0.000000905 - 2.846136897
45 RY*(18)C1 57 0.000000235 - 3.139362304
46 RY*(19)C1 58 0.000001179 - 1.620324481
47 RY*(20)C1 59 0.000004240 - 3.323089085
48 RY*(21)C1 60 0.000004437 - 2.839808873
49 RY*(22)C1 61 0.000000966 - 3.390612242
50 RY*(1)C2 62 0.017557712 - 1.086396903
51 RY*(2)C2 63 0.006240692 - 1.438211917
52 RY*(3)C2 64 0.002345440 - 2.486151903
53 RY*(4)C2 65 0.002204370 - 2.244010337
54 RY*(5)C2 66 0.001203182 - 1.324723920
55 RY*(6)C2 67 0.001143732 - 2.076432950
56 RY*(7)C2 68 0.000646664 - 1.020103750
57 RY*(8)C2 69 0.000170929 - 1.342083099
58 RY*(9)C2 70 0.000142476 - 8.432326074
59 RY*(10)C2 71 0.000078250 - 3.007637542
60 RY*(11)C2 72 0.000056056 - 2.178039277
61 RY*(12)C2 73 0.000036251 - 1.314539498
62 RY*(13)C2 74 0.000006353 - 10.976700836
63 RY*(14)C2 75 0.000004302 - 3.030127228
64 RY*(15)C2 76 0.000010603 - 2.079322460
65 RY*(16)C2 77 0.000013922 - 5.432102541
66 RY*(17)C2 78 0.000001725 - 2.721630963
67 RY*(18)C2 79 0.000002503 - 2.910258508
68 RY*(19)C2 80 0.000006550 - 0.502567660
69 RY*(20)C2 81 0.000002244 - 2.996346863
70 RY*(21)C2 82 0.000007948 - 2.609641763
71 RY*(22)C2 83 0.000005335 - 2.680653793
72 RY*(1)O3 84 0.004129309 - 0.893716959
73 RY*(2)O3 85 0.001261770 - 0.612531546
74 RY*(3)O3 86 0.000446560 - 0.709459406
75 RY*(4)O3 87 0.000288669 - 1.338454430
76 RY*(5)O3 88 0.000212791 - 1.267948631
77 RY*(6)O3 89 0.000158500 - 1.968448827
78 RY*(7)O3 90 0.000126211 - 1.676408325
79 RY*(8)O3 91 0.000107731 - 1.663412690
80 RY*(9)O3 92 0.000092811 - 2.007022007
81 RY*(10)O3 93 0.000038683 - 1.784559653
82 RY*(11)O3 94 0.000015202 - 4.765506948
83 RY*(12)O3 95 0.000000203 - 4.940786491
84 RY*(13)O3 96 0.000001618 - 5.078180909
85 RY*(14)O3 97 0.000002486 - 6.455805388
86 RY*(15)O3 98 0.000007189 - 1.076924169
87 RY*(16)O3 99 0.000000020 - 6.517321218
88 RY*(17)O3 100 0.000000603 - 1.493861757
89 RY*(18)O3 101 0.000000259 - 6.145032925
90 RY*(19)O3 102 0.000000021 - 49.378123675
91 RY*(20)O3 103 0.000000299 - 6.898075468
92 RY*(21)O3 104 0.000007284 - 1.657877931
93 RY*(22)O3 105 0.000000406 - 6.764689968
94 RY*(1)O4 106 0.002435875 - 0.812108945
95 RY*(2)O4 107 0.000979938 - 0.788219273
96 RY*(3)O4 108 0.000705430 - 1.315011002
97 RY*(4)O4 109 0.000226888 - 1.088891134
98 RY*(5)O4 110 0.000169514 - 1.733747363
99 RY*(6)O4 111 0.000130671 - 2.042376958
100 RY*(7)O4 112 0.000050873 - 1.315463577
101 RY*(8)O4 113 0.000016620 - 1.654172471
102 RY*(9)O4 114 0.000019815 - 0.955910969
103 RY*(10)O4 115 0.000007317 - 1.411668922
104 RY*(11)O4 116 0.000010623 - 1.722112266
105 RY*(12)O4 117 0.000016476 - 2.142776175
106 RY*(13)O4 118 0.000000005 - 49.630240999
107 RY*(14)O4 119 0.000000758 - 6.684349141
108 RY*(15)O4 120 0.000001086 - 4.928207004
109 RY*(16)O4 121 0.000000046 - 6.484908751
110 RY*(17)O4 122 0.000001960 - 1.447740110
111 RY*(18)O4 123 0.000000018 - 6.504964545
112 RY*(19)O4 124 0.000000638 - 4.090596668
113 RY*(20)O4 125 0.000001007 - 6.419874144
114 RY*(21)O4 126 0.000000052 - 4.845463802
115 RY*(22)O4 127 0.000000693 - 6.745745351
116 RY*(1)H5 128 0.001468827 - 1.370232220
117 RY*(2)H5 129 0.000588366 - 1.842841689
118 RY*(3)H5 130 0.000483570 - 1.572146750
119 RY*(4)H5 131 0.000253887 - 2.056387734
120 RY*(5)H5 132 0.000012537 - 2.572790600
121 RY*(1)C6 133 0.014389090 - 1.172559265
122 RY*(2)C6 134 0.009450501 - 1.426864072
123 RY*(3)C6 135 0.002816880 - 2.246765416
124 RY*(4)C6 136 0.002366346 - 2.514331674
125 RY*(5)C6 137 0.001364313 - 1.599089806
126 RY*(6)C6 138 0.001166761 - 1.758745772
127 RY*(7)C6 139 0.000327528 - 1.942751823
128 RY*(8)C6 140 0.000177307 - 1.855203643
129 RY*(9)C6 141 0.000082714 - 4.196142343
130 RY*(10)C6 142 0.000037686 - 6.604198883
131 RY*(11)C6 143 0.000031474 - 1.520759871
132 RY*(12)C6 144 0.000002320 - 3.168617226
133 RY*(13)C6 145 0.000011109 - 1.203893957
134 RY*(14)C6 146 0.000001865 - 3.116775686
135 RY*(15)C6 147 0.000002896 - 13.563677729
136 RY*(16)C6 148 0.000001581 - 2.790235720
137 RY*(17)C6 149 0.000006404 - 1.533432454
138 RY*(18)C6 150 0.000003943 - 2.638363800
139 RY*(19)C6 151 0.000004416 - 0.854411227
140 RY*(20)C6 152 0.000002970 - 3.138730814
141 RY*(21)C6 153 0.000004620 - 2.918152452
142 RY*(22)C6 154 0.000010756 - 2.706720969
143 RY*(1)O7 155 0.002080877 - 0.842150425
144 RY*(2)O7 156 0.001311137 - 0.760780394
145 RY*(3)O7 157 0.000812681 - 1.663549297
146 RY*(4)O7 158 0.000296065 - 0.975310167
147 RY*(5)O7 159 0.000247207 - 1.363561684
148 RY*(6)O7 160 0.000130652 - 2.296266228
149 RY*(7)O7 161 0.000076536 - 0.952036846
150 RY*(8)O7 162 0.000061737 - 1.737198291
151 RY*(9)O7 163 0.000036725 - 1.670846228
152 RY*(10)O7 164 0.000040272 - 2.320331702
153 RY*(11)O7 165 0.000012990 - 4.354742368
154 RY*(12)O7 166 0.000000115 - 4.845281328
155 RY*(13)O7 167 0.000001359 - 4.791733315
156 RY*(14)O7 168 0.000001388 - 6.462705164
157 RY*(15)O7 169 0.000009875 - 1.320958012
158 RY*(16)O7 170 0.000000053 - 6.477482443
159 RY*(17)O7 171 0.000000549 - 1.627843696
160 RY*(18)O7 172 0.000000055 - 6.376233280
161 RY*(19)O7 173 0.000000013 - 49.595934376
162 RY*(20)O7 174 0.000000122 - 6.838162321
163 RY*(21)O7 175 0.000009605 - 1.278875539
164 RY*(22)O7 176 0.000000471 - 6.743537927
165 RY*(1)H8 177 0.002228164 - 1.691443314
166 RY*(2)H8 178 0.000530008 - 1.927270509
167 RY*(3)H8 179 0.000363029 - 2.072723785
168 RY*(4)H8 180 0.000212943 - 2.566505306
169 RY*(5)H8 181 0.000057904 - 2.025922385
170 RY*(1)O9 182 0.003764729 - 0.855545227
171 RY*(2)O9 183 0.000855234 - 1.091652807
172 RY*(3)O9 184 0.000434923 - 1.134756448
173 RY*(4)O9 185 0.000206800 - 1.300131725
174 RY*(5)O9 186 0.000120931 - 1.903440760
175 RY*(6)O9 187 0.000082431 - 1.922444723
176 RY*(7)O9 188 0.000080414 - 2.018691793
177 RY*(8)O9 189 0.000024430 - 2.810740350
178 RY*(9)O9 190 0.000029131 - 1.796770318
179 RY*(10)O9 191 0.000002313 - 3.880466229
180 RY*(11)O9 192 0.000005696 - 1.024184059
181 RY*(12)O9 193 0.000000228 - 4.925032916
182 RY*(13)O9 194 0.000000044 - 49.569854571
183 RY*(14)O9 195 0.000000168 - 6.790838453
184 RY*(15)O9 196 0.000009169 - 1.094272882
185 RY*(16)O9 197 0.000000075 - 6.577356436
186 RY*(17)O9 198 0.000000151 - 1.554551618
187 RY*(18)O9 199 0.000000016 - 6.589389406
188 RY*(19)O9 200 0.000001168 - 4.814289611
189 RY*(20)O9 201 0.000000243 - 5.951256964
190 RY*(21)O9 202 0.000004174 - 1.564833903
191 RY*(22)O9 203 0.000000140 - 6.815559166
192 RY*(1)H10 204 0.001047001 - 0.769132661
193 RY*(2)H10 205 0.000129823 - 2.191230261
194 RY*(3)H10 206 0.000137452 - 2.073983313
195 RY*(4)H10 207 0.000092294 - 2.164127720
196 RY*(5)H10 208 0.000036045 - 2.422308291
197 RY*(1)H11 209 0.000762365 - 0.682659112
198 RY*(2)H11 210 0.000166162 - 1.984765179
199 RY*(3)H11 211 0.000143829 - 1.986971729
200 RY*(4)H11 212 0.000099726 - 2.353544066
201 RY*(5)H11 213 0.000032429 - 2.484002078
202 BD*(1)C1-C2 0.059154692 - 0.334616843
203 BD*(1)C1-C6 0.074673006 - 0.322873936
204 BD*(1)C1-H10 0.008803990 - 0.363459362
205 BD*(1)C1-H11 0.009432026 - 0.344128630
206 BD*(1)C2-O3 0.025513527 - 0.547803280
207 BD*(2)C2-O3 0.231194502 - -0.049453748
208 BD*(1)C2-O4 0.087317674 - 0.308286211
209 BD*(1)O4-H5 0.010570074 - 0.335891444
210 BD*(1)C6-O7 0.092854113 - 0.361890261
211 BD*(1)C6-O9 0.018770724 - 0.621857347
212 BD*(2)C6-O9 0.222870128 - -0.004523181
213 BD*(1)O7-H8 0.042137156 - 0.379719776

Quote

CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON