WebMO Job Summary

391175: C2H4O4 formic acid dimer C2h, 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 C2H4O4
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -379.688023946 Hartree
Dipole Moment 0.0000 Debye
Server class (392753)
CPU time 111.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.0561759 0.20201228344
b 2.3060762 0.07692242211
c 1.6701246 0.05570936011

Partial Charges

Atom Symbol Charge
1 C 0.409417  
2 O -0.533584  
3 O -0.434348  
4 H 0.441005  
5 H 0.117510  
6 C 0.409417  
7 O -0.533584  
8 O -0.434348  
9 H 0.441005  
10 H 0.117510  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 AG 2 - -19.18644
2 BU 2 - -19.18643
3 AG 2 - -19.15049
4 BU 2 - -19.15049
5 BU 2 - -10.33244
6 AG 2 - -10.33244
7 AG 2 - -1.1415
8 BU 2 - -1.13025
9 BU 2 - -1.05671
10 AG 2 - -1.04454
11 AG 2 - -0.69759
12 BU 2 - -0.66951
13 BU 2 - -0.5721
14 AG 2 - -0.53996
15 BU 2 - -0.52408
16 AG 2 - -0.50542
17 AU 2 - -0.47799
18 BG 2 - -0.46943
19 AG 2 - -0.44183
20 BU 2 - -0.4017
21 BG 2 - -0.35863
22 AU 2 - -0.34787
23 AG 2 - -0.33065
24 BU 2 - -0.31555
25 AU 0 - -0.03816
26 BG 0 - -0.02772
27 AG 0 - 0.00971
28 BU 0 - 0.01715
29 AG 0 - 0.03251
30 BU 0 - 0.03846
31 AU 0 - 0.04479
32 AG 0 - 0.0639
33 BG 0 - 0.0753
34 BU 0 - 0.08486
35 AG 0 - 0.14049
36 BU 0 - 0.1464
37 BG 0 - 0.16832
38 AG 0 - 0.17295
39 BU 0 - 0.18133
40 AG 0 - 0.18637
41 BU 0 - 0.19235
42 AU 0 - 0.19599
43 BU 0 - 0.20755
44 AU 0 - 0.22623
45 AG 0 - 0.2295
46 BU 0 - 0.2456
47 AG 0 - 0.24782
48 AG 0 - 0.26185
49 AG 0 - 0.27499
50 BU 0 - 0.2751
51 BG 0 - 0.28246
52 BU 0 - 0.31315
53 BU 0 - 0.32247
54 AG 0 - 0.34751
55 AG 0 - 0.38012
56 BU 0 - 0.41249
57 AG 0 - 0.43203
58 BU 0 - 0.44201
59 AG 0 - 0.45461
60 AU 0 - 0.48605
61 BU 0 - 0.52705
62 BG 0 - 0.53513
63 BU 0 - 0.55718
64 AG 0 - 0.57024
65 BU 0 - 0.64119
66 AU 0 - 0.64631
67 BG 0 - 0.65075
68 AG 0 - 0.65636
69 BU 0 - 0.69185
70 AG 0 - 0.70719
71 BG 0 - 0.75751
72 AG 0 - 0.78146
73 AU 0 - 0.8182
74 AG 0 - 0.83127
75 BU 0 - 0.84322
76 BU 0 - 0.88404
77 BG 0 - 0.97198
78 AG 0 - 0.99696
79 BU 0 - 0.99715
80 AU 0 - 1.02935
81 AG 0 - 1.03869
82 AU 0 - 1.05329
83 BU 0 - 1.07575
84 BG 0 - 1.09333
85 BU 0 - 1.1295
86 BU 0 - 1.18158
87 AG 0 - 1.19083
88 AG 0 - 1.1953
89 AU 0 - 1.2078
90 BU 0 - 1.25819
91 AG 0 - 1.26194
92 BG 0 - 1.27633
93 AG 0 - 1.29186
94 BU 0 - 1.32325
95 BU 0 - 1.40237
96 BG 0 - 1.42754
97 AG 0 - 1.44131
98 AU 0 - 1.47266
99 BU 0 - 1.49456
100 BU 0 - 1.51602
101 AG 0 - 1.54667
102 AG 0 - 1.58178
103 BU 0 - 1.65012
104 AG 0 - 1.65587
105 AU 0 - 1.7041
106 BG 0 - 1.75165
107 BG 0 - 1.84284
108 AG 0 - 1.85335
109 AU 0 - 1.89829
110 AU 0 - 1.94092
111 BG 0 - 1.99968
112 BU 0 - 2.00303
113 BU 0 - 2.08568
114 AG 0 - 2.10505
115 BG 0 - 2.16303
116 BU 0 - 2.19361
117 AU 0 - 2.22579
118 AG 0 - 2.24633
119 BU 0 - 2.29293
120 AG 0 - 2.29632
121 AG 0 - 2.36958
122 BU 0 - 2.46591
123 AG 0 - 2.50913
124 AG 0 - 2.57191
125 BU 0 - 2.58537
126 BU 0 - 2.6688
127 AU 0 - 2.7343
128 BU 0 - 2.74076
129 AG 0 - 2.75517
130 BG 0 - 2.76665
131 AG 0 - 2.81175
132 BU 0 - 2.84219
133 AG 0 - 3.11641
134 BU 0 - 3.13508
135 AU 0 - 3.18905
136 BG 0 - 3.19447
137 BG 0 - 3.28335
138 AU 0 - 3.28501
139 BU 0 - 3.30182
140 AG 0 - 3.33433
141 BU 0 - 3.36661
142 AG 0 - 3.41868
143 BU 0 - 3.45537
144 AG 0 - 3.46792
145 AG 0 - 3.75717
146 BU 0 - 3.76688
147 AG 0 - 3.905
148 BU 0 - 3.92255
149 BG 0 - 4.91433
150 AU 0 - 4.93338
151 AU 0 - 4.99516
152 BG 0 - 4.99929
153 AG 0 - 5.12058
154 BU 0 - 5.14092
155 BU 0 - 5.36787
156 AG 0 - 5.39404
157 AG 0 - 5.7379
158 BU 0 - 5.79663
159 BU 0 - 6.0728
160 AG 0 - 6.09569
161 AU 0 - 6.70803
162 BG 0 - 6.72479
163 BG 0 - 6.74915
164 AU 0 - 6.82377
165 AG 0 - 6.8698
166 AU 0 - 6.9223
167 BU 0 - 6.93488
168 BG 0 - 6.93765
169 AU 0 - 6.98727
170 BU 0 - 7.00848
171 BG 0 - 7.02037
172 AG 0 - 7.03993
173 AG 0 - 7.13401
174 BU 0 - 7.17901
175 AG 0 - 7.18979
176 BU 0 - 7.19039
177 BU 0 - 7.29667
178 AG 0 - 7.30358
179 BU 0 - 7.33251
180 AG 0 - 7.41495
181 AG 0 - 24.05193
182 BU 0 - 24.0581
183 AG 0 - 49.87025
184 BU 0 - 49.88782
185 BU 0 - 49.91882
186 AG 0 - 49.9547
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.69881  
2 O -0.65884  
3 O -0.67786  
4 H 0.51154  
5 H 0.12635  
6 C 0.69881  
7 O -0.65884  
8 O -0.67786  
9 H 0.51154  
10 H 0.12635  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999656825 - -10.220570656
2 C1 Val(2S) 0.853397852 - -0.215676951
3 C1 Ryd(3S) 0.010726210 - 0.598948809
4 C1 Ryd(4S) 0.000149996 - 0.965416580
5 C1 Ryd(5S) 0.000046190 - 22.513485626
6 C1 Val(2p) 0.706101382 - -0.031686589
7 C1 Ryd(4p) 0.016945392 - 1.067064441
8 C1 Ryd(3p) 0.000957190 - 0.578769587
9 C1 Ryd(5p) 0.000210462 - 2.122828541
10 C1 Val(2p) 0.996735918 - -0.102758135
11 C1 Ryd(4p) 0.003402627 - 1.215413663
12 C1 Ryd(3p) 0.000447464 - 0.610025734
13 C1 Ryd(5p) 0.000156125 - 2.031155513
14 C1 Val(2p) 0.703574554 - -0.160269928
15 C1 Ryd(4p) 0.001351518 - 0.773752310
16 C1 Ryd(3p) 0.000163689 - 0.464097723
17 C1 Ryd(5p) 0.000113931 - 2.049129188
18 C1 Ryd(4d) 0.001486167 - 3.453581587
19 C1 Ryd(3d) 0.000142657 - 2.719134972
20 C1 Ryd(4d) 0.001941771 - 2.797240617
21 C1 Ryd(3d) 0.000107849 - 2.099786833
22 C1 Ryd(4d) 0.000368808 - 2.608408327
23 C1 Ryd(3d) 0.000005163 - 1.940204001
24 C1 Ryd(4d) 0.002513959 - 3.401500997
25 C1 Ryd(3d) 0.000060490 - 2.820860976
26 C1 Ryd(4d) 0.000264350 - 2.852895766
27 C1 Ryd(3d) 0.000160091 - 2.309204238
28 O2 Cor(1S) 1.999697644 - -18.911469840
29 O2 Val(2S) 1.707667168 - -0.931185706
30 O2 Ryd(3S) 0.002971380 - 1.003402321
31 O2 Ryd(4S) 0.000340690 - 1.338493597
32 O2 Ryd(5S) 0.000000632 - 49.571324859
33 O2 Val(2p) 1.661520170 - -0.333263853
34 O2 Ryd(4p) 0.001975085 - 0.836921716
35 O2 Ryd(3p) 0.000126751 - 0.755450405
36 O2 Ryd(5p) 0.000100084 - 5.380315649
37 O2 Val(2p) 1.739480427 - -0.319452905
38 O2 Ryd(4p) 0.001216814 - 1.055346159
39 O2 Ryd(3p) 0.000377319 - 0.834811508
40 O2 Ryd(5p) 0.000033157 - 5.197418041
41 O2 Val(2p) 1.524031811 - -0.301921986
42 O2 Ryd(3p) 0.000734791 - 0.615740257
43 O2 Ryd(4p) 0.000175833 - 0.761642493
44 O2 Ryd(5p) 0.000007569 - 4.879535909
45 O2 Ryd(3d) 0.006260881 - 1.929970728
46 O2 Ryd(4d) 0.000025819 - 6.949094613
47 O2 Ryd(3d) 0.003886623 - 1.491885079
48 O2 Ryd(4d) 0.000010982 - 6.776439281
49 O2 Ryd(3d) 0.001356780 - 1.471890597
50 O2 Ryd(4d) 0.000030372 - 6.732317288
51 O2 Ryd(3d) 0.004695941 - 1.819100464
52 O2 Ryd(4d) 0.000099768 - 6.999297558
53 O2 Ryd(3d) 0.002000776 - 1.667890114
54 O2 Ryd(4d) 0.000014330 - 6.840295549
55 O3 Cor(1S) 1.999736333 - -18.971913213
56 O3 Val(2S) 1.667176466 - -0.953959879
57 O3 Ryd(3S) 0.000709098 - 0.978236290
58 O3 Ryd(4S) 0.000175103 - 2.218069027
59 O3 Ryd(5S) 0.000000396 - 49.613718870
60 O3 Val(2p) 1.611646693 - -0.367271851
61 O3 Ryd(3p) 0.001531922 - 0.502287859
62 O3 Ryd(4p) 0.000212953 - 1.472175544
63 O3 Ryd(5p) 0.000085688 - 4.738112474
64 O3 Val(2p) 1.617327432 - -0.352713263
65 O3 Ryd(3p) 0.001766113 - 0.727365401
66 O3 Ryd(4p) 0.000333129 - 1.446751113
67 O3 Ryd(5p) 0.000018906 - 4.868374288
68 O3 Val(2p) 1.755953836 - -0.352002374
69 O3 Ryd(3p) 0.001270578 - 0.408190182
70 O3 Ryd(4p) 0.000094023 - 1.276579656
71 O3 Ryd(5p) 0.000008040 - 4.491914368
72 O3 Ryd(3d) 0.004367155 - 1.675728995
73 O3 Ryd(4d) 0.000055672 - 6.888293032
74 O3 Ryd(3d) 0.003992440 - 1.460380355
75 O3 Ryd(4d) 0.000023615 - 6.757937139
76 O3 Ryd(3d) 0.000264226 - 1.370588677
77 O3 Ryd(4d) 0.000014325 - 6.691260424
78 O3 Ryd(3d) 0.006939605 - 2.051467566
79 O3 Ryd(4d) 0.000053804 - 7.046063185
80 O3 Ryd(3d) 0.004098498 - 1.619661142
81 O3 Ryd(4d) 0.000004069 - 6.790430839
82 H4 Val(1S) 0.483724331 - 0.077582038
83 H4 Ryd(3S) 0.003195279 - 1.733368936
84 H4 Ryd(2S) 0.000158030 - 1.693601450
85 H4 Ryd(2p) 0.000313073 - 2.084480427
86 H4 Ryd(2p) 0.000621923 - 3.024929054
87 H4 Ryd(2p) 0.000448378 - 1.932578304
88 H5 Val(1S) 0.871332418 - -0.056276882
89 H5 Ryd(2S) 0.001132025 - 0.732661373
90 H5 Ryd(3S) 0.000072609 - 2.030454570
91 H5 Ryd(2p) 0.000201750 - 2.027342084
92 H5 Ryd(2p) 0.000843345 - 2.802987239
93 H5 Ryd(2p) 0.000068496 - 1.659763169
94 C6 Cor(1S) 1.999656825 - -10.220570656
95 C6 Val(2S) 0.853397852 - -0.215676951
96 C6 Ryd(3S) 0.010726210 - 0.598948809
97 C6 Ryd(4S) 0.000149996 - 0.965416579
98 C6 Ryd(5S) 0.000046190 - 22.513485627
99 C6 Val(2p) 0.706101382 - -0.031686589
100 C6 Ryd(4p) 0.016945392 - 1.067064441
101 C6 Ryd(3p) 0.000957190 - 0.578769587
102 C6 Ryd(5p) 0.000210462 - 2.122828541
103 C6 Val(2p) 0.996735918 - -0.102758135
104 C6 Ryd(4p) 0.003402627 - 1.215413663
105 C6 Ryd(3p) 0.000447464 - 0.610025734
106 C6 Ryd(5p) 0.000156125 - 2.031155513
107 C6 Val(2p) 0.703574554 - -0.160269928
108 C6 Ryd(4p) 0.001351518 - 0.773752310
109 C6 Ryd(3p) 0.000163689 - 0.464097723
110 C6 Ryd(5p) 0.000113931 - 2.049129188
111 C6 Ryd(4d) 0.001486167 - 3.453581587
112 C6 Ryd(3d) 0.000142657 - 2.719134972
113 C6 Ryd(4d) 0.001941771 - 2.797240617
114 C6 Ryd(3d) 0.000107849 - 2.099786833
115 C6 Ryd(4d) 0.000368808 - 2.608408327
116 C6 Ryd(3d) 0.000005163 - 1.940204001
117 C6 Ryd(4d) 0.002513959 - 3.401500997
118 C6 Ryd(3d) 0.000060490 - 2.820860976
119 C6 Ryd(4d) 0.000264350 - 2.852895766
120 C6 Ryd(3d) 0.000160091 - 2.309204238
121 O7 Cor(1S) 1.999697644 - -18.911469840
122 O7 Val(2S) 1.707667168 - -0.931185706
123 O7 Ryd(3S) 0.002971380 - 1.003402321
124 O7 Ryd(4S) 0.000340690 - 1.338493597
125 O7 Ryd(5S) 0.000000632 - 49.571324859
126 O7 Val(2p) 1.661520170 - -0.333263853
127 O7 Ryd(4p) 0.001975085 - 0.836921716
128 O7 Ryd(3p) 0.000126751 - 0.755450405
129 O7 Ryd(5p) 0.000100084 - 5.380315649
130 O7 Val(2p) 1.739480427 - -0.319452905
131 O7 Ryd(4p) 0.001216814 - 1.055346159
132 O7 Ryd(3p) 0.000377319 - 0.834811508
133 O7 Ryd(5p) 0.000033157 - 5.197418041
134 O7 Val(2p) 1.524031811 - -0.301921986
135 O7 Ryd(3p) 0.000734791 - 0.615740257
136 O7 Ryd(4p) 0.000175833 - 0.761642493
137 O7 Ryd(5p) 0.000007569 - 4.879535909
138 O7 Ryd(3d) 0.006260881 - 1.929970728
139 O7 Ryd(4d) 0.000025819 - 6.949094613
140 O7 Ryd(3d) 0.003886623 - 1.491885079
141 O7 Ryd(4d) 0.000010982 - 6.776439281
142 O7 Ryd(3d) 0.001356780 - 1.471890597
143 O7 Ryd(4d) 0.000030372 - 6.732317288
144 O7 Ryd(3d) 0.004695941 - 1.819100464
145 O7 Ryd(4d) 0.000099768 - 6.999297558
146 O7 Ryd(3d) 0.002000776 - 1.667890114
147 O7 Ryd(4d) 0.000014330 - 6.840295549
148 O8 Cor(1S) 1.999736333 - -18.971913213
149 O8 Val(2S) 1.667176466 - -0.953959879
150 O8 Ryd(3S) 0.000709098 - 0.978236290
151 O8 Ryd(4S) 0.000175103 - 2.218069027
152 O8 Ryd(5S) 0.000000396 - 49.613718870
153 O8 Val(2p) 1.611646693 - -0.367271851
154 O8 Ryd(3p) 0.001531922 - 0.502287859
155 O8 Ryd(4p) 0.000212953 - 1.472175545
156 O8 Ryd(5p) 0.000085688 - 4.738112474
157 O8 Val(2p) 1.617327432 - -0.352713263
158 O8 Ryd(3p) 0.001766113 - 0.727365401
159 O8 Ryd(4p) 0.000333129 - 1.446751113
160 O8 Ryd(5p) 0.000018906 - 4.868374288
161 O8 Val(2p) 1.755953836 - -0.352002374
162 O8 Ryd(3p) 0.001270578 - 0.408190182
163 O8 Ryd(4p) 0.000094023 - 1.276579656
164 O8 Ryd(5p) 0.000008040 - 4.491914368
165 O8 Ryd(3d) 0.004367155 - 1.675728995
166 O8 Ryd(4d) 0.000055672 - 6.888293032
167 O8 Ryd(3d) 0.003992440 - 1.460380355
168 O8 Ryd(4d) 0.000023615 - 6.757937139
169 O8 Ryd(3d) 0.000264226 - 1.370588677
170 O8 Ryd(4d) 0.000014325 - 6.691260424
171 O8 Ryd(3d) 0.006939605 - 2.051467566
172 O8 Ryd(4d) 0.000053804 - 7.046063185
173 O8 Ryd(3d) 0.004098498 - 1.619661142
174 O8 Ryd(4d) 0.000004069 - 6.790430839
175 H9 Val(1S) 0.483724331 - 0.077582038
176 H9 Ryd(3S) 0.003195279 - 1.733368936
177 H9 Ryd(2S) 0.000158030 - 1.693601450
178 H9 Ryd(2p) 0.000313073 - 2.084480427
179 H9 Ryd(2p) 0.000621923 - 3.024929054
180 H9 Ryd(2p) 0.000448378 - 1.932578304
181 H10 Val(1S) 0.871332418 - -0.056276882
182 H10 Ryd(2S) 0.001132025 - 0.732661373
183 H10 Ryd(3S) 0.000072609 - 2.030454570
184 H10 Ryd(2p) 0.000201750 - 2.027342084
185 H10 Ryd(2p) 0.000843345 - 2.802987239
186 H10 Ryd(2p) 0.000068496 - 1.659763169

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.704846897 - -0.161204119
2 BD(1)O2(C1) 2s(0.00%)p1.00(99.68%)d0.00(0.32%) 1.529167027 - -0.304256019
3 BD(2)C1(O2) 1s(35.34%)p1.83(64.54%)d0.00(0.12%) 0.702814915 - -0.011586906
4 BD(2)O2(C1) 2s(38.92%)p1.56(60.54%)d0.01(0.54%) 1.315812008 - -0.517715385
5 BD(1)C1(O3) 1s(30.92%)p2.23(68.97%)d0.00(0.11%) 0.697526995 - -0.076281968
6 BD(1)O3(C1) 3s(33.52%)p1.97(66.03%)d0.01(0.45%) 1.367843690 - -0.532025748
7 BD(1)C1(H5) 1s(34.41%)p1.90(65.52%)d0.00(0.07%) 1.168170185 - -0.210423752
8 BD(1)H5(C1) 5s(99.92%)p0.00(0.08%) 0.872054527 - -0.051139846
9 BD(1)O3(H4) 3s(26.21%)p2.80(73.43%)d0.01(0.36%) 1.574829940 - -0.527936897
10 BD(1)H4(O3) 4s(99.91%)p0.00(0.09%) 0.483617915 - 0.097277584
11 BD(1)C6(O7) 6s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.704846897 - -0.161204119
12 BD(1)O7(C6) 7s(0.00%)p1.00(99.68%)d0.00(0.32%) 1.529167027 - -0.304256019
13 BD(2)C6(O7) 6s(35.34%)p1.83(64.54%)d0.00(0.12%) 0.702814915 - -0.011586906
14 BD(2)O7(C6) 7s(38.92%)p1.56(60.54%)d0.01(0.54%) 1.315812008 - -0.517715385
15 BD(1)C6(O8) 6s(30.92%)p2.23(68.97%)d0.00(0.11%) 0.697526995 - -0.076281968
16 BD(1)O8(C6) 8s(33.52%)p1.97(66.03%)d0.01(0.45%) 1.367843690 - -0.532025748
17 BD(1)C6(H10) 6s(34.41%)p1.90(65.52%)d0.00(0.07%) 1.168170185 - -0.210423752
18 BD(1)H10(C6) 10s(99.92%)p0.00(0.08%) 0.872054527 - -0.051139846
19 BD(1)O8(H9) 8s(26.21%)p2.80(73.43%)d0.01(0.36%) 1.574829940 - -0.527936897
20 BD(1)H9(O8) 9s(99.91%)p0.00(0.09%) 0.483617915 - 0.097277584
21 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999654957 - -10.220701416
22 CR(1)O2 s(100.00%)p0.00(0.00%) 1.999696688 - -18.911784368
23 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999735811 - -18.972641611
24 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999654957 - -10.220701416
25 CR(1)O7 s(100.00%)p0.00(0.00%) 1.999696688 - -18.911784368
26 CR(1)O8 s(100.00%)p0.00(0.00%) 1.999735811 - -18.972641611
27 LP(1)O2 s(58.09%)p0.72(41.82%)d0.00(0.09%) 1.963677274 - -0.723877301
28 LP(2)O2 s(3.05%)p31.71(96.75%)d0.06(0.20%) 1.845573743 - -0.338342462
29 LP(1)O3 s(40.17%)p1.49(59.67%)d0.00(0.16%) 1.971420876 - -0.612369871
30 LP(2)O3 s(0.00%)p1.00(99.76%)d0.00(0.24%) 1.760633109 - -0.354683147
31 LP(1)O7 s(58.09%)p0.72(41.82%)d0.00(0.09%) 1.963677274 - -0.723877301
32 LP(2)O7 s(3.05%)p31.71(96.75%)d0.06(0.20%) 1.845573743 - -0.338342462
33 LP(1)O8 s(40.17%)p1.49(59.67%)d0.00(0.16%) 1.971420876 - -0.612369871
34 LP(2)O8 s(0.00%)p1.00(99.76%)d0.00(0.24%) 1.760633109 - -0.354683147
35 RY*(1)C1 s(2.16%)p44.48(95.91%)d0.90(1.93%) 0.014812999 - 1.118543764
36 RY*(2)C1 s(61.36%)p0.25(15.34%)d0.38(23.29%) 0.007232095 - 1.268149235
37 RY*(3)C1 s(0.00%)p1.00(3.17%)d30.50(96.83%) 0.002752652 - 2.393144864
38 RY*(4)C1 s(3.75%)p14.61(54.78%)d11.05(41.47%) 0.001938835 - 1.853536440
39 RY*(5)C1 s(17.98%)p2.00(35.89%)d2.57(46.13%) 0.001070283 - 2.752360824
40 RY*(6)C1 s(5.19%)p13.26(68.77%)d5.02(26.05%) 0.000196040 - 2.517351322
41 RY*(7)C1 s(28.22%)p1.89(53.33%)d0.65(18.46%) 0.000071800 - 1.433496530
42 RY*(8)C1 s(4.54%)p12.69(57.67%)d8.32(37.79%) 0.000037975 - 2.201950982
43 RY*(9)C1 s(12.69%)p5.66(71.83%)d1.22(15.48%) 0.000017121 - 3.256379154
44 RY*(10)C1 s(0.00%)p1.00(97.71%)d0.02(2.29%) 0.000007173 - 0.825632760
45 RY*(11)C1 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000011335 - 2.470410734
46 RY*(12)C1 s(0.00%)p1.00(99.69%)d0.00(0.31%) 0.000005189 - 2.046399119
47 RY*(13)C1 s(70.57%)p0.33(23.34%)d0.09(6.10%) 0.000004510 - 1.063352520
48 RY*(14)C1 s(0.22%)p22.70(4.97%)d99.99(94.81%) 0.000003969 - 2.776710524
49 RY*(15)C1 s(83.04%)p0.03(2.55%)d0.17(14.41%) 0.000000352 - 19.095145624
50 RY*(16)C1 s(0.00%)p1.00(99.45%)d0.01(0.55%) 0.000000323 - 0.484280568
51 RY*(17)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000070 - 2.574849875
52 RY*(18)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000003643 - 1.938835270
53 RY*(19)C1 s(0.50%)p99.99(83.00%)d32.84(16.50%) 0.000004160 - 1.675815460
54 RY*(20)C1 s(1.01%)p5.50(5.54%)d92.78(93.46%) 0.000000508 - 2.574300826
55 RY*(21)C1 s(1.33%)p2.31(3.08%)d71.71(95.59%) 0.000000922 - 2.791648416
56 RY*(22)C1 s(6.77%)p3.69(24.98%)d10.08(68.25%) 0.000002727 - 2.829847117
57 RY*(1)O2 s(21.34%)p3.33(71.13%)d0.35(7.52%) 0.002569118 - 1.442091274
58 RY*(2)O2 s(0.00%)p1.00(95.19%)d0.05(4.81%) 0.000805017 - 0.645233980
59 RY*(3)O2 s(60.93%)p0.48(29.00%)d0.17(10.07%) 0.000497727 - 0.735890511
60 RY*(4)O2 s(10.18%)p4.47(45.53%)d4.35(44.28%) 0.000307195 - 2.031436379
61 RY*(5)O2 s(0.00%)p1.00(33.27%)d2.01(66.73%) 0.000259627 - 1.584446055
62 RY*(6)O2 s(8.18%)p7.66(62.66%)d3.57(29.17%) 0.000214555 - 1.039914664
63 RY*(7)O2 s(45.08%)p0.37(16.55%)d0.85(38.38%) 0.000129406 - 1.938535389
64 RY*(8)O2 s(6.92%)p7.31(50.59%)d6.14(42.49%) 0.000062529 - 2.185232761
65 RY*(9)O2 s(8.50%)p5.32(45.26%)d5.44(46.25%) 0.000023736 - 1.435648438
66 RY*(10)O2 s(3.98%)p18.22(72.49%)d5.92(23.54%) 0.000025950 - 2.339329294
67 RY*(11)O2 s(0.00%)p1.00(67.22%)d0.49(32.78%) 0.000001016 - 1.067946249
68 RY*(12)O2 s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.000000011 - 4.929621466
69 RY*(13)O2 s(8.34%)p9.16(76.45%)d1.82(15.21%) 0.000004058 - 3.759806979
70 RY*(14)O2 s(0.26%)p7.24(1.92%)d99.99(97.82%) 0.000000308 - 6.764016128
71 RY*(15)O2 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000001885 - 1.497738342
72 RY*(16)O2 s(0.00%)p1.00(1.13%)d87.16(98.87%) 0.000000136 - 6.646967463
73 RY*(17)O2 s(3.60%)p24.95(89.84%)d1.82(6.56%) 0.000001224 - 4.571560651
74 RY*(18)O2 s(0.00%)p1.00(3.22%)d30.08(96.78%) 0.000000041 - 6.359831382
75 RY*(19)O2 s(99.76%)p0.00(0.17%)d0.00(0.07%) 0.000000066 - 49.420775449
76 RY*(20)O2 s(1.51%)p6.46(9.78%)d58.62(88.71%) 0.000000553 - 6.225595635
77 RY*(21)O2 s(21.11%)p1.30(27.47%)d2.44(51.42%) 0.000008351 - 1.550940339
78 RY*(22)O2 s(0.24%)p8.66(2.06%)d99.99(97.70%) 0.000000345 - 6.734706601
79 RY*(1)O3 s(0.62%)p99.99(91.76%)d12.34(7.62%) 0.001049067 - 1.121830510
80 RY*(2)O3 s(0.00%)p1.00(93.67%)d0.07(6.33%) 0.000904457 - 0.783584221
81 RY*(3)O3 s(43.03%)p0.57(24.33%)d0.76(32.64%) 0.000825711 - 2.153902953
82 RY*(4)O3 s(28.58%)p1.89(54.13%)d0.61(17.29%) 0.000242998 - 1.018189102
83 RY*(5)O3 s(1.55%)p39.14(60.58%)d24.47(37.88%) 0.000165385 - 1.330314331
84 RY*(6)O3 s(0.00%)p1.00(44.11%)d1.27(55.89%) 0.000080558 - 1.263337797
85 RY*(7)O3 s(23.82%)p2.70(64.31%)d0.50(11.87%) 0.000041630 - 1.739291840
86 RY*(8)O3 s(3.19%)p6.37(20.33%)d23.94(76.47%) 0.000041397 - 1.572072859
87 RY*(9)O3 s(38.09%)p1.26(48.03%)d0.36(13.88%) 0.000022354 - 1.692607987
88 RY*(10)O3 s(12.99%)p6.30(81.79%)d0.40(5.22%) 0.000003061 - 4.467454592
89 RY*(11)O3 s(0.00%)p1.00(60.98%)d0.64(39.02%) 0.000000907 - 1.277628129
90 RY*(12)O3 s(0.00%)p1.00(96.00%)d0.04(4.00%) 0.000000045 - 4.660201685
91 RY*(13)O3 s(14.53%)p2.15(31.17%)d3.74(54.29%) 0.000007310 - 1.739517800
92 RY*(14)O3 s(1.29%)p3.24(4.17%)d73.44(94.54%) 0.000000079 - 6.445915646
93 RY*(15)O3 s(0.00%)p1.00(0.66%)d99.99(99.34%) 0.000001976 - 1.464643805
94 RY*(16)O3 s(0.00%)p1.00(2.45%)d39.74(97.55%) 0.000000024 - 6.549278032
95 RY*(17)O3 s(2.06%)p46.49(95.76%)d1.06(2.18%) 0.000002916 - 4.393341208
96 RY*(18)O3 s(0.00%)p1.00(2.38%)d41.08(97.62%) 0.000000008 - 6.460857904
97 RY*(19)O3 s(29.92%)p0.67(19.96%)d1.68(50.12%) 0.000005981 - 1.810592166
98 RY*(20)O3 s(0.58%)p7.32(4.22%)d99.99(95.20%) 0.000000602 - 6.726736667
99 RY*(21)O3 s(99.83%)p0.00(0.12%)d0.00(0.05%) 0.000000019 - 49.659665920
100 RY*(22)O3 s(0.03%)p8.28(0.22%)d99.99(99.76%) 0.000000209 - 6.764417964
101 RY*(1)H4 s(92.47%)p0.08(7.53%) 0.003695625 - 1.912771605
102 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000448378 - 1.932578304
103 RY*(3)H4 s(4.97%)p19.14(95.03%) 0.000410455 - 2.319882586
104 RY*(4)H4 s(53.64%)p0.86(46.36%) 0.000222372 - 2.439024893
105 RY*(5)H4 s(49.01%)p1.04(50.99%) 0.000066269 - 1.845005237
106 RY*(1)H5 s(90.83%)p0.10(9.17%) 0.001275909 - 0.880307481
107 RY*(2)H5 s(18.84%)p4.31(81.16%) 0.000145855 - 1.933523848
108 RY*(3)H5 s(51.40%)p0.95(48.60%) 0.000091222 - 2.179527040
109 RY*(4)H5 s(0.00%)p1.00(100.00%) 0.000068496 - 1.659763169
110 RY*(5)H5 s(39.01%)p1.56(60.99%) 0.000014635 - 2.594949860
111 RY*(1)C6 s(2.16%)p44.48(95.91%)d0.90(1.93%) 0.014812999 - 1.118543764
112 RY*(2)C6 s(61.36%)p0.25(15.34%)d0.38(23.29%) 0.007232095 - 1.268149235
113 RY*(3)C6 s(0.00%)p1.00(3.17%)d30.50(96.83%) 0.002752652 - 2.393144864
114 RY*(4)C6 s(3.75%)p14.61(54.78%)d11.05(41.47%) 0.001938835 - 1.853536440
115 RY*(5)C6 s(17.98%)p2.00(35.89%)d2.57(46.13%) 0.001070283 - 2.752360824
116 RY*(6)C6 s(5.19%)p13.26(68.77%)d5.02(26.05%) 0.000196040 - 2.517351322
117 RY*(7)C6 s(28.22%)p1.89(53.33%)d0.65(18.46%) 0.000071800 - 1.433496530
118 RY*(8)C6 s(4.54%)p12.69(57.67%)d8.32(37.79%) 0.000037975 - 2.201950984
119 RY*(9)C6 s(12.69%)p5.66(71.83%)d1.22(15.48%) 0.000017121 - 3.256379153
120 RY*(10)C6 s(0.00%)p1.00(97.71%)d0.02(2.29%) 0.000007173 - 0.825632760
121 RY*(11)C6 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000011335 - 2.470410734
122 RY*(12)C6 s(0.00%)p1.00(99.69%)d0.00(0.31%) 0.000005189 - 2.046399119
123 RY*(13)C6 s(70.57%)p0.33(23.34%)d0.09(6.10%) 0.000004510 - 1.063352514
124 RY*(14)C6 s(0.22%)p22.70(4.97%)d99.99(94.81%) 0.000003969 - 2.776710525
125 RY*(15)C6 s(83.04%)p0.03(2.55%)d0.17(14.41%) 0.000000352 - 19.095145633
126 RY*(16)C6 s(0.00%)p1.00(99.45%)d0.01(0.55%) 0.000000323 - 0.484280568
127 RY*(17)C6 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000000070 - 2.574849875
128 RY*(18)C6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000003643 - 1.938835270
129 RY*(19)C6 s(0.50%)p99.99(83.00%)d32.84(16.50%) 0.000004160 - 1.675815460
130 RY*(20)C6 s(1.01%)p5.50(5.54%)d92.78(93.46%) 0.000000508 - 2.574300826
131 RY*(21)C6 s(1.33%)p2.31(3.08%)d71.71(95.59%) 0.000000922 - 2.791648416
132 RY*(22)C6 s(6.77%)p3.69(24.98%)d10.08(68.25%) 0.000002727 - 2.829847115
133 RY*(1)O7 s(21.34%)p3.33(71.13%)d0.35(7.52%) 0.002569118 - 1.442091274
134 RY*(2)O7 s(0.00%)p1.00(95.19%)d0.05(4.81%) 0.000805017 - 0.645233980
135 RY*(3)O7 s(60.93%)p0.48(29.00%)d0.17(10.07%) 0.000497727 - 0.735890510
136 RY*(4)O7 s(10.18%)p4.47(45.53%)d4.35(44.28%) 0.000307195 - 2.031436379
137 RY*(5)O7 s(0.00%)p1.00(33.27%)d2.01(66.73%) 0.000259627 - 1.584446055
138 RY*(6)O7 s(8.18%)p7.66(62.66%)d3.57(29.17%) 0.000214555 - 1.039914664
139 RY*(7)O7 s(45.08%)p0.37(16.55%)d0.85(38.38%) 0.000129406 - 1.938535389
140 RY*(8)O7 s(6.92%)p7.31(50.59%)d6.14(42.49%) 0.000062529 - 2.185232761
141 RY*(9)O7 s(8.50%)p5.32(45.26%)d5.44(46.25%) 0.000023736 - 1.435648436
142 RY*(10)O7 s(3.98%)p18.22(72.49%)d5.92(23.54%) 0.000025950 - 2.339329293
143 RY*(11)O7 s(0.00%)p1.00(67.22%)d0.49(32.78%) 0.000001016 - 1.067946249
144 RY*(12)O7 s(0.00%)p1.00(99.85%)d0.00(0.15%) 0.000000011 - 4.929621466
145 RY*(13)O7 s(8.34%)p9.16(76.45%)d1.82(15.21%) 0.000004058 - 3.759806978
146 RY*(14)O7 s(0.26%)p7.24(1.92%)d99.99(97.82%) 0.000000308 - 6.764016128
147 RY*(15)O7 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000001885 - 1.497738342
148 RY*(16)O7 s(0.00%)p1.00(1.13%)d87.16(98.87%) 0.000000136 - 6.646967463
149 RY*(17)O7 s(3.60%)p24.95(89.84%)d1.82(6.56%) 0.000001224 - 4.571560652
150 RY*(18)O7 s(0.00%)p1.00(3.22%)d30.08(96.78%) 0.000000041 - 6.359831382
151 RY*(19)O7 s(99.76%)p0.00(0.17%)d0.00(0.07%) 0.000000066 - 49.420775450
152 RY*(20)O7 s(1.51%)p6.46(9.78%)d58.62(88.71%) 0.000000553 - 6.225595635
153 RY*(21)O7 s(21.11%)p1.30(27.47%)d2.44(51.42%) 0.000008351 - 1.550940342
154 RY*(22)O7 s(0.24%)p8.66(2.06%)d99.99(97.70%) 0.000000345 - 6.734706601
155 RY*(1)O8 s(0.62%)p99.99(91.76%)d12.34(7.62%) 0.001049067 - 1.121830510
156 RY*(2)O8 s(0.00%)p1.00(93.67%)d0.07(6.33%) 0.000904457 - 0.783584221
157 RY*(3)O8 s(43.03%)p0.57(24.33%)d0.76(32.64%) 0.000825711 - 2.153902953
158 RY*(4)O8 s(28.58%)p1.89(54.13%)d0.61(17.29%) 0.000242998 - 1.018189102
159 RY*(5)O8 s(1.55%)p39.14(60.58%)d24.47(37.88%) 0.000165385 - 1.330314331
160 RY*(6)O8 s(0.00%)p1.00(44.11%)d1.27(55.89%) 0.000080558 - 1.263337797
161 RY*(7)O8 s(23.82%)p2.70(64.31%)d0.50(11.87%) 0.000041630 - 1.739291836
162 RY*(8)O8 s(3.19%)p6.37(20.33%)d23.94(76.47%) 0.000041397 - 1.572072859
163 RY*(9)O8 s(38.09%)p1.26(48.03%)d0.36(13.88%) 0.000022354 - 1.692607993
164 RY*(10)O8 s(12.99%)p6.30(81.79%)d0.40(5.22%) 0.000003061 - 4.467454589
165 RY*(11)O8 s(0.00%)p1.00(60.98%)d0.64(39.02%) 0.000000907 - 1.277628129
166 RY*(12)O8 s(0.00%)p1.00(96.00%)d0.04(4.00%) 0.000000045 - 4.660201685
167 RY*(13)O8 s(14.53%)p2.15(31.17%)d3.74(54.29%) 0.000007310 - 1.739517805
168 RY*(14)O8 s(1.29%)p3.24(4.17%)d73.44(94.54%) 0.000000079 - 6.445915646
169 RY*(15)O8 s(0.00%)p1.00(0.66%)d99.99(99.34%) 0.000001976 - 1.464643805
170 RY*(16)O8 s(0.00%)p1.00(2.45%)d39.74(97.55%) 0.000000024 - 6.549278032
171 RY*(17)O8 s(2.06%)p46.49(95.76%)d1.06(2.18%) 0.000002916 - 4.393341205
172 RY*(18)O8 s(0.00%)p1.00(2.38%)d41.08(97.62%) 0.000000008 - 6.460857904
173 RY*(19)O8 s(29.92%)p0.67(19.96%)d1.68(50.12%) 0.000005981 - 1.810592167
174 RY*(20)O8 s(0.58%)p7.32(4.22%)d99.99(95.20%) 0.000000602 - 6.726736666
175 RY*(21)O8 s(99.83%)p0.00(0.12%)d0.00(0.05%) 0.000000019 - 49.659665919
176 RY*(22)O8 s(0.03%)p8.28(0.22%)d99.99(99.76%) 0.000000209 - 6.764417964
177 RY*(1)H9 s(92.47%)p0.08(7.53%) 0.003695625 - 1.912771605
178 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000448378 - 1.932578304
179 RY*(3)H9 s(4.97%)p19.14(95.03%) 0.000410455 - 2.319882586
180 RY*(4)H9 s(53.64%)p0.86(46.36%) 0.000222372 - 2.439024893
181 RY*(5)H9 s(49.01%)p1.04(50.99%) 0.000066269 - 1.845005237
182 RY*(1)H10 s(90.83%)p0.10(9.17%) 0.001275909 - 0.880307481
183 RY*(2)H10 s(18.84%)p4.31(81.16%) 0.000145855 - 1.933523848
184 RY*(3)H10 s(51.40%)p0.95(48.60%) 0.000091222 - 2.179527040
185 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000068496 - 1.659763169
186 RY*(5)H10 s(39.01%)p1.56(60.99%) 0.000014635 - 2.594949860

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1519, 1520 1.998901986 - -0.422468831
2 BD(2)C1-O2 1521, 1522 1.998523176 - -1.096634369
3 BD(1)C1-O3 1523, 1524 1.998301714 - -0.992785081
4 BD(1)C1-H5 1525, 1526 1.984482260 - -0.586308162
5 BD(1)O3-H4 1527, 1528 1.985885168 - -0.779591534
6 BD(1)C6-O7 1529, 1530 1.998901986 - -0.422468831
7 BD(2)C6-O7 1531, 1532 1.998523176 - -1.096634369
8 BD(1)C6-O8 1533, 1534 1.998301714 - -0.992785081
9 BD(1)C6-H10 1535, 1536 1.984482260 - -0.586308162
10 BD(1)O8-H9 1537, 1538 1.985885168 - -0.779591534
11 CR(1)C1 1539 1.999654957 - -10.220701416
12 CR(1)O2 1540 1.999696688 - -18.911784368
13 CR(1)O3 1541 1.999735811 - -18.972641611
14 CR(1)C6 1542 1.999654957 - -10.220701416
15 CR(1)O7 1543 1.999696688 - -18.911784368
16 CR(1)O8 1544 1.999735811 - -18.972641611
17 LP(1)O2 1545 1.963677273 - -0.723877300
18 LP(2)O2 1546 1.845573743 - -0.338342462
19 LP(1)O3 1547 1.971420875 - -0.612369870
20 LP(2)O3 1548 1.760633109 - -0.354683147
21 LP(1)O7 1549 1.963677274 - -0.723877301
22 LP(2)O7 1550 1.845573743 - -0.338342462
23 LP(1)O8 1551 1.971420875 - -0.612369870
24 LP(2)O8 1552 1.760633109 - -0.354683147
25 RY*(1)C1 1553 0.014812999 - 1.118543764
26 RY*(2)C1 1554 0.007232095 - 1.268149235
27 RY*(3)C1 1555 0.002752652 - 2.393144864
28 RY*(4)C1 1556 0.001938835 - 1.853536440
29 RY*(5)C1 1557 0.001070283 - 2.752360824
30 RY*(6)C1 1558 0.000196040 - 2.517351322
31 RY*(7)C1 1559 0.000071800 - 1.433496530
32 RY*(8)C1 1560 0.000037975 - 2.201950982
33 RY*(9)C1 1561 0.000017121 - 3.256379154
34 RY*(10)C1 1562 0.000007173 - 0.825632760
35 RY*(11)C1 1563 0.000011335 - 2.470410734
36 RY*(12)C1 1564 0.000005189 - 2.046399119
37 RY*(13)C1 1565 0.000004510 - 1.063352520
38 RY*(14)C1 1566 0.000003969 - 2.776710524
39 RY*(15)C1 1567 0.000000352 - 19.095145624
40 RY*(16)C1 1568 0.000000323 - 0.484280568
41 RY*(17)C1 1569 0.000000070 - 2.574849875
42 RY*(18)C1 1570 0.000003643 - 1.938835270
43 RY*(19)C1 1571 0.000004160 - 1.675815460
44 RY*(20)C1 1572 0.000000508 - 2.574300826
45 RY*(21)C1 1573 0.000000922 - 2.791648416
46 RY*(22)C1 1574 0.000002727 - 2.829847117
47 RY*(1)O2 1575 0.002569118 - 1.442091274
48 RY*(2)O2 1576 0.000805017 - 0.645233980
49 RY*(3)O2 1577 0.000497727 - 0.735890511
50 RY*(4)O2 1578 0.000307195 - 2.031436379
51 RY*(5)O2 1579 0.000259627 - 1.584446055
52 RY*(6)O2 1580 0.000214555 - 1.039914664
53 RY*(7)O2 1581 0.000129406 - 1.938535389
54 RY*(8)O2 1582 0.000062529 - 2.185232761
55 RY*(9)O2 1583 0.000023736 - 1.435648438
56 RY*(10)O2 1584 0.000025950 - 2.339329294
57 RY*(11)O2 1585 0.000001016 - 1.067946249
58 RY*(12)O2 1586 0.000000011 - 4.929621466
59 RY*(13)O2 1587 0.000004058 - 3.759806979
60 RY*(14)O2 1588 0.000000308 - 6.764016128
61 RY*(15)O2 1589 0.000001885 - 1.497738342
62 RY*(16)O2 1590 0.000000136 - 6.646967463
63 RY*(17)O2 1591 0.000001224 - 4.571560651
64 RY*(18)O2 1592 0.000000041 - 6.359831382
65 RY*(19)O2 1593 0.000000066 - 49.420775449
66 RY*(20)O2 1594 0.000000553 - 6.225595635
67 RY*(21)O2 1595 0.000008351 - 1.550940339
68 RY*(22)O2 1596 0.000000345 - 6.734706601
69 RY*(1)O3 1597 0.001049067 - 1.121830510
70 RY*(2)O3 1598 0.000904457 - 0.783584221
71 RY*(3)O3 1599 0.000825711 - 2.153902953
72 RY*(4)O3 1600 0.000242998 - 1.018189102
73 RY*(5)O3 1601 0.000165385 - 1.330314331
74 RY*(6)O3 1602 0.000080558 - 1.263337797
75 RY*(7)O3 1603 0.000041630 - 1.739291840
76 RY*(8)O3 1604 0.000041397 - 1.572072859
77 RY*(9)O3 1605 0.000022354 - 1.692607987
78 RY*(10)O3 1606 0.000003061 - 4.467454592
79 RY*(11)O3 1607 0.000000907 - 1.277628129
80 RY*(12)O3 1608 0.000000045 - 4.660201685
81 RY*(13)O3 1609 0.000007310 - 1.739517800
82 RY*(14)O3 1610 0.000000079 - 6.445915646
83 RY*(15)O3 1611 0.000001976 - 1.464643805
84 RY*(16)O3 1612 0.000000024 - 6.549278032
85 RY*(17)O3 1613 0.000002916 - 4.393341208
86 RY*(18)O3 1614 0.000000008 - 6.460857904
87 RY*(19)O3 1615 0.000005981 - 1.810592166
88 RY*(20)O3 1616 0.000000602 - 6.726736667
89 RY*(21)O3 1617 0.000000019 - 49.659665920
90 RY*(22)O3 1618 0.000000209 - 6.764417964
91 RY*(1)H4 1619 0.003695625 - 1.912771605
92 RY*(2)H4 1620 0.000448378 - 1.932578304
93 RY*(3)H4 1621 0.000410455 - 2.319882586
94 RY*(4)H4 1622 0.000222372 - 2.439024893
95 RY*(5)H4 1623 0.000066269 - 1.845005237
96 RY*(1)H5 1624 0.001275909 - 0.880307481
97 RY*(2)H5 1625 0.000145855 - 1.933523848
98 RY*(3)H5 1626 0.000091222 - 2.179527040
99 RY*(4)H5 1627 0.000068496 - 1.659763169
100 RY*(5)H5 1628 0.000014635 - 2.594949860
101 RY*(1)C6 1629 0.014812999 - 1.118543764
102 RY*(2)C6 1630 0.007232095 - 1.268149235
103 RY*(3)C6 1631 0.002752652 - 2.393144864
104 RY*(4)C6 1632 0.001938835 - 1.853536440
105 RY*(5)C6 1633 0.001070283 - 2.752360824
106 RY*(6)C6 1634 0.000196040 - 2.517351322
107 RY*(7)C6 1635 0.000071800 - 1.433496530
108 RY*(8)C6 1636 0.000037975 - 2.201950984
109 RY*(9)C6 1637 0.000017121 - 3.256379153
110 RY*(10)C6 1638 0.000007173 - 0.825632760
111 RY*(11)C6 1639 0.000011335 - 2.470410734
112 RY*(12)C6 1640 0.000005189 - 2.046399119
113 RY*(13)C6 1641 0.000004510 - 1.063352514
114 RY*(14)C6 1642 0.000003969 - 2.776710525
115 RY*(15)C6 1643 0.000000352 - 19.095145633
116 RY*(16)C6 1644 0.000000323 - 0.484280568
117 RY*(17)C6 1645 0.000000070 - 2.574849875
118 RY*(18)C6 1646 0.000003643 - 1.938835270
119 RY*(19)C6 1647 0.000004160 - 1.675815460
120 RY*(20)C6 1648 0.000000508 - 2.574300826
121 RY*(21)C6 1649 0.000000922 - 2.791648416
122 RY*(22)C6 1650 0.000002727 - 2.829847115
123 RY*(1)O7 1651 0.002569118 - 1.442091274
124 RY*(2)O7 1652 0.000805017 - 0.645233980
125 RY*(3)O7 1653 0.000497727 - 0.735890510
126 RY*(4)O7 1654 0.000307195 - 2.031436379
127 RY*(5)O7 1655 0.000259627 - 1.584446055
128 RY*(6)O7 1656 0.000214555 - 1.039914664
129 RY*(7)O7 1657 0.000129406 - 1.938535389
130 RY*(8)O7 1658 0.000062529 - 2.185232761
131 RY*(9)O7 1659 0.000023736 - 1.435648436
132 RY*(10)O7 1660 0.000025950 - 2.339329293
133 RY*(11)O7 1661 0.000001016 - 1.067946249
134 RY*(12)O7 1662 0.000000011 - 4.929621466
135 RY*(13)O7 1663 0.000004058 - 3.759806978
136 RY*(14)O7 1664 0.000000308 - 6.764016128
137 RY*(15)O7 1665 0.000001885 - 1.497738342
138 RY*(16)O7 1666 0.000000136 - 6.646967463
139 RY*(17)O7 1667 0.000001224 - 4.571560652
140 RY*(18)O7 1668 0.000000041 - 6.359831382
141 RY*(19)O7 1669 0.000000066 - 49.420775450
142 RY*(20)O7 1670 0.000000553 - 6.225595635
143 RY*(21)O7 1671 0.000008351 - 1.550940342
144 RY*(22)O7 1672 0.000000345 - 6.734706601
145 RY*(1)O8 1673 0.001049067 - 1.121830510
146 RY*(2)O8 1674 0.000904457 - 0.783584221
147 RY*(3)O8 1675 0.000825711 - 2.153902953
148 RY*(4)O8 1676 0.000242998 - 1.018189102
149 RY*(5)O8 1677 0.000165385 - 1.330314331
150 RY*(6)O8 1678 0.000080558 - 1.263337797
151 RY*(7)O8 1679 0.000041630 - 1.739291836
152 RY*(8)O8 1680 0.000041397 - 1.572072859
153 RY*(9)O8 1681 0.000022354 - 1.692607993
154 RY*(10)O8 1682 0.000003061 - 4.467454589
155 RY*(11)O8 1683 0.000000907 - 1.277628129
156 RY*(12)O8 1684 0.000000045 - 4.660201685
157 RY*(13)O8 1685 0.000007310 - 1.739517805
158 RY*(14)O8 1686 0.000000079 - 6.445915646
159 RY*(15)O8 1687 0.000001976 - 1.464643805
160 RY*(16)O8 1688 0.000000024 - 6.549278032
161 RY*(17)O8 1689 0.000002916 - 4.393341205
162 RY*(18)O8 1690 0.000000008 - 6.460857904
163 RY*(19)O8 1691 0.000005981 - 1.810592167
164 RY*(20)O8 1692 0.000000602 - 6.726736666
165 RY*(21)O8 1693 0.000000019 - 49.659665919
166 RY*(22)O8 1694 0.000000209 - 6.764417964
167 RY*(1)H9 1695 0.003695625 - 1.912771605
168 RY*(2)H9 1696 0.000448378 - 1.932578304
169 RY*(3)H9 1697 0.000410455 - 2.319882586
170 RY*(4)H9 1698 0.000222372 - 2.439024893
171 RY*(5)H9 1699 0.000066269 - 1.845005237
172 RY*(1)H10 1700 0.001275909 - 0.880307481
173 RY*(2)H10 1701 0.000145855 - 1.933523848
174 RY*(3)H10 1702 0.000091222 - 2.179527040
175 RY*(4)H10 1703 0.000068496 - 1.659763169
176 RY*(5)H10 1704 0.000014635 - 2.594949860
177 BD*(1)C1-O2 0.235111938 - -0.042991307
178 BD*(2)C1-O2 0.020103747 - 0.567332077
179 BD*(1)C1-O3 0.067068971 - 0.384477366
180 BD*(1)C1-H5 0.055742451 - 0.324744565
181 BD*(1)O3-H4 0.072562685 - 0.348932221
182 BD*(1)C6-O7 0.235111938 - -0.042991307
183 BD*(2)C6-O7 0.020103747 - 0.567332077
184 BD*(1)C6-O8 0.067068971 - 0.384477366
185 BD*(1)C6-H10 0.055742451 - 0.324744565
186 BD*(1)O8-H9 0.072562685 - 0.348932221

Quote

Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See