WebMO Job Summary

385337: C2H6O2 1,2-ethanediol aGg', 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 C2H6O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -230.340267903 Hartree
Dipole Moment 2.5106 Debye
Server class (386920)
CPU time 106.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.3892586 0.51333041207
b 5.5578482 0.18538986061
c 4.5949274 0.15327028007

Partial Charges

Atom Symbol Charge
1 C 0.027097  
2 C -0.091327  
3 O -0.470172  
4 H 0.274089  
5 H 0.102495  
6 H 0.112858  
7 O -0.441062  
8 H 0.275103  
9 H 0.106370  
10 H 0.104550  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.13999
2 - 2 - -19.12097
3 - 2 - -10.22624
4 - 2 - -10.21868
5 - 2 - -1.0437
6 - 2 - -1.01699
7 - 2 - -0.74988
8 - 2 - -0.62707
9 - 2 - -0.54303
10 - 2 - -0.50411
11 - 2 - -0.47275
12 - 2 - -0.4324
13 - 2 - -0.41506
14 - 2 - -0.36709
15 - 2 - -0.34112
16 - 2 - -0.29808
17 - 2 - -0.2795
18 - 0 - -0.00887
19 - 0 - 0.01742
20 - 0 - 0.0268
21 - 0 - 0.03851
22 - 0 - 0.05643
23 - 0 - 0.06814
24 - 0 - 0.07911
25 - 0 - 0.11494
26 - 0 - 0.13393
27 - 0 - 0.14484
28 - 0 - 0.15965
29 - 0 - 0.16502
30 - 0 - 0.1772
31 - 0 - 0.18615
32 - 0 - 0.20198
33 - 0 - 0.21569
34 - 0 - 0.22024
35 - 0 - 0.23709
36 - 0 - 0.24141
37 - 0 - 0.24648
38 - 0 - 0.25708
39 - 0 - 0.26833
40 - 0 - 0.29959
41 - 0 - 0.31197
42 - 0 - 0.34094
43 - 0 - 0.42452
44 - 0 - 0.45182
45 - 0 - 0.48257
46 - 0 - 0.49682
47 - 0 - 0.50386
48 - 0 - 0.5335
49 - 0 - 0.55063
50 - 0 - 0.57951
51 - 0 - 0.62747
52 - 0 - 0.64454
53 - 0 - 0.65637
54 - 0 - 0.66531
55 - 0 - 0.70765
56 - 0 - 0.74
57 - 0 - 0.80875
58 - 0 - 0.86114
59 - 0 - 0.90856
60 - 0 - 0.97315
61 - 0 - 0.98033
62 - 0 - 1.00811
63 - 0 - 1.02848
64 - 0 - 1.04617
65 - 0 - 1.06155
66 - 0 - 1.08173
67 - 0 - 1.11474
68 - 0 - 1.16975
69 - 0 - 1.22642
70 - 0 - 1.23533
71 - 0 - 1.31306
72 - 0 - 1.3338
73 - 0 - 1.34111
74 - 0 - 1.38777
75 - 0 - 1.45465
76 - 0 - 1.46597
77 - 0 - 1.51332
78 - 0 - 1.54458
79 - 0 - 1.59342
80 - 0 - 1.66379
81 - 0 - 1.69993
82 - 0 - 1.77095
83 - 0 - 1.79212
84 - 0 - 1.80676
85 - 0 - 1.83088
86 - 0 - 1.91913
87 - 0 - 2.0216
88 - 0 - 2.07354
89 - 0 - 2.10371
90 - 0 - 2.12542
91 - 0 - 2.15817
92 - 0 - 2.21222
93 - 0 - 2.22821
94 - 0 - 2.25561
95 - 0 - 2.28249
96 - 0 - 2.29932
97 - 0 - 2.41678
98 - 0 - 2.46662
99 - 0 - 2.47676
100 - 0 - 2.53336
101 - 0 - 2.59829
102 - 0 - 2.63434
103 - 0 - 2.72127
104 - 0 - 2.73452
105 - 0 - 2.75066
106 - 0 - 2.82388
107 - 0 - 2.9487
108 - 0 - 2.98246
109 - 0 - 3.16468
110 - 0 - 3.27437
111 - 0 - 3.32212
112 - 0 - 3.34234
113 - 0 - 3.39134
114 - 0 - 3.42516
115 - 0 - 3.46665
116 - 0 - 3.47937
117 - 0 - 3.52311
118 - 0 - 3.54994
119 - 0 - 3.57703
120 - 0 - 3.83446
121 - 0 - 3.93262
122 - 0 - 4.19548
123 - 0 - 4.21914
124 - 0 - 4.45993
125 - 0 - 5.00046
126 - 0 - 5.04511
127 - 0 - 5.35008
128 - 0 - 5.41487
129 - 0 - 5.74832
130 - 0 - 5.77914
131 - 0 - 6.85956
132 - 0 - 6.89001
133 - 0 - 6.96249
134 - 0 - 6.98554
135 - 0 - 6.99949
136 - 0 - 7.06763
137 - 0 - 7.14274
138 - 0 - 7.18054
139 - 0 - 7.30133
140 - 0 - 7.33409
141 - 0 - 23.88957
142 - 0 - 23.97391
143 - 0 - 49.92103
144 - 0 - 49.95742
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.04465  
2 C -0.05339  
3 O -0.76380  
4 H 0.46729  
5 H 0.16140  
6 H 0.16415  
7 O -0.74163  
8 H 0.46985  
9 H 0.17942  
10 H 0.16136  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999254006 - -10.095167571
2 C1 Val(2S) 1.013401302 - -0.251087777
3 C1 Ryd(3S) 0.005238790 - 0.758687182
4 C1 Ryd(4S) 0.000465401 - 0.791156655
5 C1 Ryd(5S) 0.000008092 - 23.134296624
6 C1 Val(2p) 0.979307034 - -0.088544146
7 C1 Ryd(4p) 0.005040934 - 0.735005389
8 C1 Ryd(3p) 0.000602800 - 0.436844842
9 C1 Ryd(5p) 0.000157482 - 2.623561826
10 C1 Val(2p) 0.907701842 - -0.088357820
11 C1 Ryd(4p) 0.003624593 - 0.658827091
12 C1 Ryd(3p) 0.000272329 - 0.431433952
13 C1 Ryd(5p) 0.000182727 - 2.851696261
14 C1 Val(2p) 1.118980160 - -0.095390508
15 C1 Ryd(4p) 0.001926435 - 0.700528805
16 C1 Ryd(3p) 0.000165638 - 0.408545907
17 C1 Ryd(5p) 0.000186993 - 2.756884825
18 C1 Ryd(3d) 0.001317744 - 1.848563460
19 C1 Ryd(4d) 0.000457764 - 2.949763913
20 C1 Ryd(3d) 0.000731299 - 1.811696625
21 C1 Ryd(4d) 0.000159482 - 2.822580597
22 C1 Ryd(3d) 0.001569336 - 1.716105451
23 C1 Ryd(4d) 0.000174006 - 2.769988168
24 C1 Ryd(3d) 0.001851830 - 1.907986602
25 C1 Ryd(4d) 0.000239753 - 2.924393133
26 C1 Ryd(3d) 0.001502683 - 1.904640970
27 C1 Ryd(4d) 0.000134374 - 3.000893674
28 C2 Cor(1S) 1.999249885 - -10.102896869
29 C2 Val(2S) 1.025356738 - -0.263783097
30 C2 Ryd(4S) 0.005110903 - 0.795694951
31 C2 Ryd(3S) 0.000557236 - 0.748088373
32 C2 Ryd(5S) 0.000006152 - 23.137928836
33 C2 Val(2p) 1.000452064 - -0.106240919
34 C2 Ryd(4p) 0.001461046 - 0.705755157
35 C2 Ryd(3p) 0.000666169 - 0.292642921
36 C2 Ryd(5p) 0.000169371 - 2.750306954
37 C2 Val(2p) 0.892534219 - -0.091593918
38 C2 Ryd(4p) 0.003155915 - 0.666370147
39 C2 Ryd(3p) 0.000304060 - 0.300713761
40 C2 Ryd(5p) 0.000187901 - 2.891801290
41 C2 Val(2p) 1.114235564 - -0.102174526
42 C2 Ryd(4p) 0.001440040 - 0.699417900
43 C2 Ryd(3p) 0.000171100 - 0.276494692
44 C2 Ryd(5p) 0.000173313 - 2.873451150
45 C2 Ryd(3d) 0.001823898 - 1.743048441
46 C2 Ryd(4d) 0.000187407 - 3.005146586
47 C2 Ryd(3d) 0.001091940 - 1.716550379
48 C2 Ryd(4d) 0.000143490 - 2.853917219
49 C2 Ryd(3d) 0.001045332 - 1.676381069
50 C2 Ryd(4d) 0.000124705 - 2.922567511
51 C2 Ryd(3d) 0.001788017 - 1.850947576
52 C2 Ryd(4d) 0.000142009 - 2.985564361
53 C2 Ryd(3d) 0.001663771 - 1.826768215
54 C2 Ryd(4d) 0.000146741 - 3.035642174
55 O3 Cor(1S) 1.999786760 - -18.939656927
56 O3 Val(2S) 1.688602639 - -0.916449057
57 O3 Ryd(3S) 0.003053332 - 0.751384279
58 O3 Ryd(4S) 0.000229885 - 1.541774289
59 O3 Ryd(5S) 0.000000228 - 49.475749826
60 O3 Val(2p) 1.591838790 - -0.299189609
61 O3 Ryd(3p) 0.003460463 - 0.636227670
62 O3 Ryd(4p) 0.000140251 - 0.937166409
63 O3 Ryd(5p) 0.000015137 - 5.245911241
64 O3 Val(2p) 1.650459329 - -0.312137597
65 O3 Ryd(3p) 0.001978907 - 0.522445910
66 O3 Ryd(4p) 0.000359948 - 0.834337350
67 O3 Ryd(5p) 0.000025473 - 4.985095097
68 O3 Val(2p) 1.817182051 - -0.314214313
69 O3 Ryd(3p) 0.001759031 - 0.530417748
70 O3 Ryd(4p) 0.000216407 - 0.902570128
71 O3 Ryd(5p) 0.000025228 - 5.025502642
72 O3 Ryd(3d) 0.000667588 - 2.295887245
73 O3 Ryd(4d) 0.000032262 - 6.968332441
74 O3 Ryd(3d) 0.000951607 - 2.282550609
75 O3 Ryd(4d) 0.000028944 - 6.906462184
76 O3 Ryd(3d) 0.000953273 - 2.208601340
77 O3 Ryd(4d) 0.000019578 - 6.905331927
78 O3 Ryd(3d) 0.000654383 - 2.305774821
79 O3 Ryd(4d) 0.000039079 - 6.974225100
80 O3 Ryd(3d) 0.001283694 - 2.093406691
81 O3 Ryd(4d) 0.000035936 - 6.799686764
82 H4 Val(1S) 0.528432431 - 0.108158503
83 H4 Ryd(2S) 0.000622502 - 0.721005652
84 H4 Ryd(3S) 0.000338390 - 1.922359586
85 H4 Ryd(2p) 0.000988641 - 2.402121609
86 H4 Ryd(2p) 0.001150600 - 1.789908582
87 H4 Ryd(2p) 0.001176395 - 1.934402528
88 H5 Val(1S) 0.836412222 - -0.003922230
89 H5 Ryd(2S) 0.001496482 - 0.637230681
90 H5 Ryd(3S) 0.000100097 - 2.141599322
91 H5 Ryd(2p) 0.000185606 - 2.248306809
92 H5 Ryd(2p) 0.000268348 - 2.618381694
93 H5 Ryd(2p) 0.000137876 - 2.072641322
94 H6 Val(1S) 0.833382535 - -0.001024123
95 H6 Ryd(2S) 0.001806036 - 0.685051555
96 H6 Ryd(3S) 0.000115431 - 2.092740309
97 H6 Ryd(2p) 0.000119868 - 2.062327182
98 H6 Ryd(2p) 0.000046859 - 2.038877547
99 H6 Ryd(2p) 0.000377913 - 2.855588599
100 O7 Cor(1S) 1.999796875 - -18.918017900
101 O7 Val(2S) 1.683523686 - -0.896019920
102 O7 Ryd(3S) 0.000934940 - 0.997953951
103 O7 Ryd(4S) 0.000168334 - 2.115644025
104 O7 Ryd(5S) 0.000000247 - 49.401680397
105 O7 Val(2p) 1.744742545 - -0.298124777
106 O7 Ryd(3p) 0.001704928 - 0.609811175
107 O7 Ryd(4p) 0.000258324 - 0.983459293
108 O7 Ryd(5p) 0.000024201 - 5.076535525
109 O7 Val(2p) 1.405616692 - -0.272095535
110 O7 Ryd(3p) 0.002941057 - 0.597353850
111 O7 Ryd(4p) 0.000222379 - 0.920058733
112 O7 Ryd(5p) 0.000018995 - 5.196057440
113 O7 Val(2p) 1.892921338 - -0.296452372
114 O7 Ryd(3p) 0.002727041 - 0.544957251
115 O7 Ryd(4p) 0.000133931 - 0.943660487
116 O7 Ryd(5p) 0.000021420 - 4.908297496
117 O7 Ryd(3d) 0.001255287 - 2.459629768
118 O7 Ryd(4d) 0.000072245 - 7.141323015
119 O7 Ryd(3d) 0.001804197 - 2.026768993
120 O7 Ryd(4d) 0.000022420 - 6.829815994
121 O7 Ryd(3d) 0.000403851 - 2.126528572
122 O7 Ryd(4d) 0.000027538 - 6.926214339
123 O7 Ryd(3d) 0.000990801 - 2.204581631
124 O7 Ryd(4d) 0.000018802 - 7.027669946
125 O7 Ryd(3d) 0.001262330 - 2.107967511
126 O7 Ryd(4d) 0.000011869 - 6.875234795
127 H8 Val(1S) 0.525638536 - 0.129643886
128 H8 Ryd(2S) 0.000989797 - 0.984123660
129 H8 Ryd(3S) 0.000479885 - 1.783877554
130 H8 Ryd(2p) 0.001054444 - 2.025713230
131 H8 Ryd(2p) 0.000616007 - 2.514545577
132 H8 Ryd(2p) 0.001371281 - 1.752070642
133 H9 Val(1S) 0.819075533 - 0.009023580
134 H9 Ryd(2S) 0.000783495 - 0.641320969
135 H9 Ryd(3S) 0.000105613 - 2.144721583
136 H9 Ryd(2p) 0.000210817 - 2.293079376
137 H9 Ryd(2p) 0.000260017 - 2.630707338
138 H9 Ryd(2p) 0.000142101 - 2.085846648
139 H10 Val(1S) 0.836159739 - 0.007692739
140 H10 Ryd(2S) 0.001758093 - 0.666142483
141 H10 Ryd(3S) 0.000133664 - 2.144691586
142 H10 Ryd(2p) 0.000136130 - 2.081287515
143 H10 Ryd(2p) 0.000058311 - 2.029388609
144 H10 Ryd(2p) 0.000398015 - 2.861026773

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.55%)p2.38(70.35%)d0.00(0.11%) 0.995130088 - -0.124409031
2 BD(1)C2(C1) 2s(29.55%)p2.38(70.35%)d0.00(0.10%) 1.022116042 - -0.131733390
3 BD(1)C1(O7) 1s(22.49%)p3.44(77.31%)d0.01(0.19%) 0.680859928 - -0.086324155
4 BD(1)O7(C1) 7s(29.56%)p2.38(70.31%)d0.00(0.12%) 1.328976902 - -0.440119961
5 BD(1)C1(H9) 1s(23.92%)p3.18(75.99%)d0.00(0.10%) 1.175898931 - -0.142615778
6 BD(1)H9(C1) 9s(99.96%)p0.00(0.04%) 0.819400458 - 0.011139771
7 BD(1)C1(H10) 1s(24.44%)p3.09(75.47%)d0.00(0.09%) 1.179359824 - -0.146683128
8 BD(1)H10(C1) 10s(99.96%)p0.00(0.04%) 0.836472004 - 0.011173407
9 BD(1)C2(O3) 2s(21.63%)p3.61(78.14%)d0.01(0.23%) 0.667308343 - -0.097711806
10 BD(1)O3(C2) 3s(29.50%)p2.39(70.44%)d0.00(0.06%) 1.346036635 - -0.458968564
11 BD(1)C2(H5) 2s(24.59%)p3.06(75.31%)d0.00(0.10%) 1.174961497 - -0.153974153
12 BD(1)H5(C2) 5s(99.96%)p0.00(0.04%) 0.836728780 - -0.000767533
13 BD(1)C2(H6) 2s(24.62%)p3.06(75.28%)d0.00(0.10%) 1.178177729 - -0.155233044
14 BD(1)H6(C2) 6s(99.96%)p0.00(0.04%) 0.833679189 - 0.002091729
15 BD(1)O3(H4) 3s(21.08%)p3.74(78.83%)d0.00(0.08%) 1.465954548 - -0.427247213
16 BD(1)H4(O3) 4s(99.86%)p0.00(0.14%) 0.529168382 - 0.116258699
17 BD(1)O7(H8) 7s(20.88%)p3.79(79.03%)d0.00(0.09%) 1.471362718 - -0.408854097
18 BD(1)H8(O7) 8s(99.87%)p0.00(0.13%) 0.526308093 - 0.139239110
19 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999253154 - -10.095051768
20 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999248035 - -10.102817970
21 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999786190 - -18.939843828
22 CR(1)O7 s(100.00%) 1.999796408 - -18.918333963
23 LP(1)O3 s(49.06%)p1.04(50.90%)d0.00(0.04%) 1.983996817 - -0.628858862
24 LP(2)O3 s(0.40%)p99.99(99.53%)d0.18(0.07%) 1.961670800 - -0.320729337
25 LP(1)O7 s(49.46%)p1.02(50.49%)d0.00(0.04%) 1.980747702 - -0.609845181
26 LP(2)O7 s(0.09%)p99.99(99.83%)d0.98(0.09%) 1.956628847 - -0.297940896
27 RY*(1)C1 s(5.74%)p13.57(77.90%)d2.85(16.35%) 0.005337327 - 0.746043593
28 RY*(2)C1 s(11.98%)p6.83(81.89%)d0.51(6.13%) 0.002989196 - 0.795189488
29 RY*(3)C1 s(25.71%)p0.82(21.21%)d2.06(53.08%) 0.002248975 - 1.363250801
30 RY*(4)C1 s(6.19%)p2.03(12.59%)d13.12(81.22%) 0.001540735 - 1.264613692
31 RY*(5)C1 s(3.64%)p16.07(58.46%)d10.42(37.90%) 0.000808548 - 1.363495592
32 RY*(6)C1 s(50.69%)p0.66(33.47%)d0.31(15.84%) 0.000504007 - 1.023827212
33 RY*(7)C1 s(21.93%)p2.80(61.49%)d0.76(16.58%) 0.000397492 - 1.476598230
34 RY*(8)C1 s(13.20%)p3.32(43.78%)d3.26(43.01%) 0.000199483 - 2.045178687
35 RY*(9)C1 s(6.17%)p7.03(43.42%)d8.17(50.41%) 0.000070985 - 1.436547829
36 RY*(10)C1 s(2.25%)p6.07(13.65%)d37.40(84.10%) 0.000027325 - 2.467799204
37 RY*(11)C1 s(15.26%)p0.97(14.86%)d4.58(69.88%) 0.000024305 - 1.579293597
38 RY*(12)C1 s(13.21%)p6.11(80.70%)d0.46(6.10%) 0.000000327 - 2.297749469
39 RY*(13)C1 s(8.49%)p8.78(74.50%)d2.00(17.01%) 0.000000819 - 2.110344070
40 RY*(14)C1 s(1.80%)p1.22(2.20%)d53.29(96.00%) 0.000000265 - 2.924648316
41 RY*(15)C1 s(98.15%)p0.01(0.53%)d0.01(1.32%) 0.000000001 - 22.871986325
42 RY*(16)C1 s(1.51%)p3.69(5.58%)d61.45(92.91%) 0.000000275 - 2.748574079
43 RY*(17)C1 s(2.44%)p28.15(68.75%)d11.80(28.81%) 0.000001281 - 1.036479824
44 RY*(18)C1 s(0.20%)p14.28(2.89%)d99.99(96.91%) 0.000000060 - 3.049496058
45 RY*(19)C1 s(8.56%)p8.37(71.62%)d2.32(19.82%) 0.000000487 - 2.606671296
46 RY*(20)C1 s(2.08%)p21.26(44.23%)d25.81(53.69%) 0.000000381 - 1.359788456
47 RY*(21)C1 s(0.31%)p99.99(85.55%)d45.19(14.13%) 0.000000419 - 0.778749510
48 RY*(22)C1 s(0.09%)p19.04(1.62%)d99.99(98.30%) 0.000000211 - 2.574292659
49 RY*(1)C2 s(37.44%)p1.30(48.71%)d0.37(13.85%) 0.004406049 - 0.863734724
50 RY*(2)C2 s(1.44%)p39.05(56.42%)d29.16(42.13%) 0.002384605 - 0.709475486
51 RY*(3)C2 s(3.64%)p4.72(17.20%)d21.74(79.16%) 0.001530759 - 1.476574431
52 RY*(4)C2 s(13.51%)p4.09(55.18%)d2.32(31.32%) 0.001432822 - 1.062792420
53 RY*(5)C2 s(8.48%)p5.43(46.01%)d5.37(45.51%) 0.000830332 - 1.385252611
54 RY*(6)C2 s(18.60%)p3.55(65.97%)d0.83(15.42%) 0.000360070 - 2.116870367
55 RY*(7)C2 s(12.31%)p5.48(67.50%)d1.64(20.19%) 0.000299976 - 0.822285113
56 RY*(8)C2 s(3.94%)p11.22(44.15%)d13.19(51.91%) 0.000236215 - 1.958816835
57 RY*(9)C2 s(39.18%)p1.04(40.79%)d0.51(20.03%) 0.000047529 - 0.759610973
58 RY*(10)C2 s(3.45%)p15.11(52.14%)d12.87(44.41%) 0.000030191 - 1.909966222
59 RY*(11)C2 s(2.21%)p41.88(92.52%)d2.39(5.27%) 0.000000582 - 0.348509689
60 RY*(12)C2 s(0.81%)p96.03(78.06%)d26.00(21.13%) 0.000000250 - 2.825067901
61 RY*(13)C2 s(97.99%)p0.01(0.99%)d0.01(1.02%) 0.000000111 - 22.746247875
62 RY*(14)C2 s(3.68%)p6.76(24.89%)d19.40(71.42%) 0.000003379 - 2.468403645
63 RY*(15)C2 s(15.75%)p3.75(58.97%)d1.61(25.28%) 0.000001263 - 1.083542489
64 RY*(16)C2 s(0.97%)p6.25(6.05%)d96.03(92.98%) 0.000000631 - 3.168038106
65 RY*(17)C2 s(9.78%)p2.77(27.04%)d6.46(63.18%) 0.000000363 - 1.578670677
66 RY*(18)C2 s(1.76%)p1.85(3.25%)d53.89(94.98%) 0.000000583 - 3.115041070
67 RY*(19)C2 s(15.00%)p4.58(68.62%)d1.09(16.38%) 0.000006521 - 1.986333001
68 RY*(20)C2 s(1.67%)p2.63(4.39%)d56.13(93.93%) 0.000000867 - 2.976431164
69 RY*(21)C2 s(7.04%)p5.33(37.56%)d7.86(55.39%) 0.000003458 - 1.588127996
70 RY*(22)C2 s(0.96%)p4.68(4.49%)d98.62(94.55%) 0.000000783 - 2.780187898
71 RY*(1)O3 s(37.45%)p1.57(58.65%)d0.10(3.90%) 0.003522565 - 0.752994007
72 RY*(2)O3 s(2.05%)p43.88(89.96%)d3.90(7.99%) 0.001757683 - 0.722641599
73 RY*(3)O3 s(61.05%)p0.47(28.89%)d0.16(10.06%) 0.000574700 - 0.720651007
74 RY*(4)O3 s(1.28%)p64.25(82.48%)d12.65(16.23%) 0.000202508 - 0.900709196
75 RY*(5)O3 s(1.96%)p13.30(26.08%)d36.71(71.96%) 0.000125906 - 1.934276718
76 RY*(6)O3 s(33.97%)p1.09(37.15%)d0.85(28.88%) 0.000084549 - 1.625355957
77 RY*(7)O3 s(3.93%)p17.10(67.15%)d7.37(28.93%) 0.000049019 - 1.445547622
78 RY*(8)O3 s(46.42%)p0.91(42.18%)d0.25(11.40%) 0.000004779 - 1.523324718
79 RY*(9)O3 s(7.43%)p4.14(30.73%)d8.32(61.84%) 0.000014115 - 1.809166031
80 RY*(10)O3 s(0.85%)p99.99(95.85%)d3.90(3.31%) 0.000003956 - 0.935041995
81 RY*(11)O3 s(0.27%)p99.99(98.40%)d4.98(1.33%) 0.000001212 - 5.241325889
82 RY*(12)O3 s(0.06%)p99.99(99.26%)d10.59(0.68%) 0.000001734 - 5.014761513
83 RY*(13)O3 s(99.90%)p0.00(0.07%)d0.00(0.03%) 0.000000007 - 49.503031010
84 RY*(14)O3 s(0.14%)p10.43(1.50%)d99.99(98.35%) 0.000000037 - 6.830326733
85 RY*(15)O3 s(0.61%)p20.24(12.40%)d99.99(86.99%) 0.000005809 - 2.170560903
86 RY*(16)O3 s(0.03%)p40.92(1.26%)d99.99(98.71%) 0.000000408 - 6.793680672
87 RY*(17)O3 s(0.27%)p55.75(15.23%)d99.99(84.50%) 0.000003302 - 1.968401887
88 RY*(18)O3 s(0.23%)p4.24(0.98%)d99.99(98.79%) 0.000000195 - 6.847906329
89 RY*(19)O3 s(0.73%)p99.99(97.09%)d2.99(2.18%) 0.000000764 - 4.809493749
90 RY*(20)O3 s(1.17%)p2.77(3.23%)d81.78(95.60%) 0.000000116 - 6.765605604
91 RY*(21)O3 s(0.05%)p99.99(10.89%)d99.99(89.06%) 0.000001610 - 1.995639171
92 RY*(22)O3 s(0.09%)p9.41(0.87%)d99.99(99.04%) 0.000000237 - 6.812399702
93 RY*(1)H4 s(0.07%)p99.99(99.93%) 0.001643513 - 1.651388800
94 RY*(2)H4 s(26.52%)p2.77(73.48%) 0.001084502 - 1.746588952
95 RY*(3)H4 s(85.16%)p0.17(14.84%) 0.000548118 - 0.706268844
96 RY*(4)H4 s(84.75%)p0.18(15.25%) 0.000243889 - 2.121397540
97 RY*(5)H4 s(3.65%)p26.43(96.35%) 0.000020555 - 2.536053624
98 RY*(1)H5 s(98.99%)p0.01(1.01%) 0.001524098 - 0.652761860
99 RY*(2)H5 s(31.81%)p2.14(68.19%) 0.000164946 - 1.991978901
100 RY*(3)H5 s(37.99%)p1.63(62.01%) 0.000092113 - 2.256953849
101 RY*(4)H5 s(25.67%)p2.90(74.33%) 0.000042227 - 2.398463554
102 RY*(5)H5 s(5.58%)p16.93(94.42%) 0.000048467 - 2.414846969
103 RY*(1)H6 s(99.07%)p0.01(0.93%) 0.001836706 - 0.698618790
104 RY*(2)H6 s(42.32%)p1.36(57.68%) 0.000155189 - 2.001079396
105 RY*(3)H6 s(47.66%)p1.10(52.34%) 0.000095912 - 2.106650570
106 RY*(4)H6 s(7.21%)p12.87(92.79%) 0.000058829 - 2.809421857
107 RY*(5)H6 s(3.78%)p25.46(96.22%) 0.000022816 - 2.115698726
108 RY*(1)O7 s(1.15%)p81.87(94.25%)d4.00(4.60%) 0.002653304 - 0.683954423
109 RY*(2)O7 s(3.21%)p24.97(80.09%)d5.21(16.70%) 0.000904148 - 1.002939593
110 RY*(3)O7 s(35.22%)p1.48(52.19%)d0.36(12.59%) 0.000263428 - 1.056750765
111 RY*(4)O7 s(8.50%)p9.78(83.20%)d0.98(8.29%) 0.000138927 - 1.066529324
112 RY*(5)O7 s(29.61%)p1.28(37.99%)d1.09(32.40%) 0.000067674 - 1.577185822
113 RY*(6)O7 s(26.25%)p1.91(50.07%)d0.90(23.69%) 0.000039127 - 1.129793572
114 RY*(7)O7 s(8.10%)p2.67(21.63%)d8.68(70.27%) 0.000022074 - 2.250173286
115 RY*(8)O7 s(99.90%)p0.00(0.08%)d0.00(0.02%) 0.000000004 - 49.448624889
116 RY*(9)O7 s(1.02%)p95.32(97.50%)d1.44(1.48%) 0.000000164 - 5.096908211
117 RY*(10)O7 s(0.22%)p99.99(96.53%)d15.04(3.25%) 0.000001588 - 4.945435667
118 RY*(11)O7 s(5.75%)p15.79(90.81%)d0.60(3.44%) 0.000001124 - 0.999707042
119 RY*(12)O7 s(0.13%)p99.99(98.81%)d8.25(1.07%) 0.000000346 - 4.913556918
120 RY*(13)O7 s(0.88%)p52.64(46.14%)d60.44(52.98%) 0.000003096 - 1.720707839
121 RY*(14)O7 s(0.06%)p12.25(0.74%)d99.99(99.20%) 0.000000128 - 7.079638838
122 RY*(15)O7 s(2.00%)p2.88(5.75%)d46.13(92.25%) 0.000005039 - 2.136262800
123 RY*(16)O7 s(0.09%)p2.73(0.26%)d99.99(99.65%) 0.000000213 - 6.845744007
124 RY*(17)O7 s(0.97%)p9.28(9.04%)d92.37(89.99%) 0.000003235 - 1.943509233
125 RY*(18)O7 s(0.07%)p18.90(1.25%)d99.99(98.69%) 0.000000178 - 6.802146938
126 RY*(19)O7 s(74.05%)p0.23(17.22%)d0.12(8.73%) 0.000004342 - 1.902771441
127 RY*(20)O7 s(0.68%)p7.07(4.83%)d99.99(94.49%) 0.000000265 - 6.507198787
128 RY*(21)O7 s(1.95%)p5.87(11.48%)d44.29(86.56%) 0.000004940 - 2.017152768
129 RY*(22)O7 s(0.19%)p2.53(0.48%)d99.99(99.33%) 0.000000352 - 6.888895617
130 RY*(1)H8 s(3.11%)p31.13(96.89%) 0.001562151 - 1.700740162
131 RY*(2)H8 s(70.66%)p0.42(29.34%) 0.001140400 - 1.242973785
132 RY*(3)H8 s(31.23%)p2.20(68.77%) 0.000679257 - 1.531003306
133 RY*(4)H8 s(91.66%)p0.09(8.34%) 0.000451039 - 1.906196223
134 RY*(5)H8 s(3.46%)p27.89(96.54%) 0.000009010 - 2.669821963
135 RY*(1)H9 s(97.87%)p0.02(2.13%) 0.000800949 - 0.702405139
136 RY*(2)H9 s(28.78%)p2.47(71.22%) 0.000159017 - 2.004882990
137 RY*(3)H9 s(13.48%)p6.42(86.52%) 0.000112816 - 2.063920430
138 RY*(4)H9 s(53.06%)p0.88(46.94%) 0.000084104 - 2.135935124
139 RY*(5)H9 s(6.84%)p13.62(93.16%) 0.000020231 - 2.886416039
140 RY*(1)H10 s(99.96%)p0.00(0.04%) 0.001780045 - 0.666903769
141 RY*(2)H10 s(46.37%)p1.16(53.63%) 0.000191729 - 2.049771572
142 RY*(3)H10 s(47.86%)p1.09(52.14%) 0.000086085 - 2.422282139
143 RY*(4)H10 s(5.84%)p16.13(94.16%) 0.000062709 - 2.568299635
144 RY*(5)H10 s(0.01%)p99.99(99.99%) 0.000051382 - 2.071799183

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 343, 344 1.990061468 - -0.634014089
2 BD(1)C1-O7 345, 346 1.995335233 - -0.818751345
3 BD(1)C1-H9 347, 348 1.978208253 - -0.511340233
4 BD(1)C1-H10 349, 350 1.985540945 - -0.508533749
5 BD(1)C2-O3 351, 352 1.995703460 - -0.823840482
6 BD(1)C2-H5 353, 354 1.984334312 - -0.520560715
7 BD(1)C2-H6 355, 356 1.986944744 - -0.521142019
8 BD(1)O3-H4 357, 358 1.990127330 - -0.733043509
9 BD(1)O7-H8 359, 360 1.988864296 - -0.708183474
10 CR(1)C1 361 1.999253154 - -10.095051768
11 CR(1)C2 362 1.999248035 - -10.102817970
12 CR(1)O3 363 1.999786190 - -18.939843828
13 CR(1)O7 364 1.999796408 - -18.918333963
14 LP(1)O3 365 1.983996816 - -0.628858861
15 LP(2)O3 366 1.961670800 - -0.320729337
16 LP(1)O7 367 1.980747701 - -0.609845181
17 LP(2)O7 368 1.956628847 - -0.297940896
18 RY*(1)C1 369 0.005337327 - 0.746043593
19 RY*(2)C1 370 0.002989196 - 0.795189488
20 RY*(3)C1 371 0.002248975 - 1.363250801
21 RY*(4)C1 372 0.001540735 - 1.264613692
22 RY*(5)C1 373 0.000808548 - 1.363495592
23 RY*(6)C1 374 0.000504007 - 1.023827212
24 RY*(7)C1 375 0.000397492 - 1.476598230
25 RY*(8)C1 376 0.000199483 - 2.045178687
26 RY*(9)C1 377 0.000070985 - 1.436547829
27 RY*(10)C1 378 0.000027325 - 2.467799204
28 RY*(11)C1 379 0.000024305 - 1.579293597
29 RY*(12)C1 380 0.000000327 - 2.297749469
30 RY*(13)C1 381 0.000000819 - 2.110344070
31 RY*(14)C1 382 0.000000265 - 2.924648316
32 RY*(15)C1 383 0.000000001 - 22.871986325
33 RY*(16)C1 384 0.000000275 - 2.748574079
34 RY*(17)C1 385 0.000001281 - 1.036479824
35 RY*(18)C1 386 0.000000060 - 3.049496058
36 RY*(19)C1 387 0.000000487 - 2.606671296
37 RY*(20)C1 388 0.000000381 - 1.359788456
38 RY*(21)C1 389 0.000000419 - 0.778749510
39 RY*(22)C1 390 0.000000211 - 2.574292659
40 RY*(1)C2 391 0.004406049 - 0.863734724
41 RY*(2)C2 392 0.002384605 - 0.709475486
42 RY*(3)C2 393 0.001530759 - 1.476574431
43 RY*(4)C2 394 0.001432822 - 1.062792420
44 RY*(5)C2 395 0.000830332 - 1.385252611
45 RY*(6)C2 396 0.000360070 - 2.116870367
46 RY*(7)C2 397 0.000299976 - 0.822285113
47 RY*(8)C2 398 0.000236215 - 1.958816835
48 RY*(9)C2 399 0.000047529 - 0.759610973
49 RY*(10)C2 400 0.000030191 - 1.909966222
50 RY*(11)C2 401 0.000000582 - 0.348509689
51 RY*(12)C2 402 0.000000250 - 2.825067901
52 RY*(13)C2 403 0.000000111 - 22.746247875
53 RY*(14)C2 404 0.000003379 - 2.468403645
54 RY*(15)C2 405 0.000001263 - 1.083542489
55 RY*(16)C2 406 0.000000631 - 3.168038106
56 RY*(17)C2 407 0.000000363 - 1.578670677
57 RY*(18)C2 408 0.000000583 - 3.115041070
58 RY*(19)C2 409 0.000006521 - 1.986333001
59 RY*(20)C2 410 0.000000867 - 2.976431164
60 RY*(21)C2 411 0.000003458 - 1.588127996
61 RY*(22)C2 412 0.000000783 - 2.780187898
62 RY*(1)O3 413 0.003522565 - 0.752994007
63 RY*(2)O3 414 0.001757683 - 0.722641599
64 RY*(3)O3 415 0.000574700 - 0.720651007
65 RY*(4)O3 416 0.000202508 - 0.900709196
66 RY*(5)O3 417 0.000125906 - 1.934276718
67 RY*(6)O3 418 0.000084549 - 1.625355957
68 RY*(7)O3 419 0.000049019 - 1.445547622
69 RY*(8)O3 420 0.000004779 - 1.523324718
70 RY*(9)O3 421 0.000014115 - 1.809166031
71 RY*(10)O3 422 0.000003956 - 0.935041995
72 RY*(11)O3 423 0.000001212 - 5.241325889
73 RY*(12)O3 424 0.000001734 - 5.014761513
74 RY*(13)O3 425 0.000000007 - 49.503031010
75 RY*(14)O3 426 0.000000037 - 6.830326733
76 RY*(15)O3 427 0.000005809 - 2.170560903
77 RY*(16)O3 428 0.000000408 - 6.793680672
78 RY*(17)O3 429 0.000003302 - 1.968401887
79 RY*(18)O3 430 0.000000195 - 6.847906329
80 RY*(19)O3 431 0.000000764 - 4.809493749
81 RY*(20)O3 432 0.000000116 - 6.765605604
82 RY*(21)O3 433 0.000001610 - 1.995639171
83 RY*(22)O3 434 0.000000237 - 6.812399702
84 RY*(1)H4 435 0.001643513 - 1.651388800
85 RY*(2)H4 436 0.001084502 - 1.746588952
86 RY*(3)H4 437 0.000548118 - 0.706268844
87 RY*(4)H4 438 0.000243889 - 2.121397540
88 RY*(5)H4 439 0.000020555 - 2.536053624
89 RY*(1)H5 440 0.001524098 - 0.652761860
90 RY*(2)H5 441 0.000164946 - 1.991978901
91 RY*(3)H5 442 0.000092113 - 2.256953849
92 RY*(4)H5 443 0.000042227 - 2.398463554
93 RY*(5)H5 444 0.000048467 - 2.414846969
94 RY*(1)H6 445 0.001836706 - 0.698618790
95 RY*(2)H6 446 0.000155189 - 2.001079396
96 RY*(3)H6 447 0.000095912 - 2.106650570
97 RY*(4)H6 448 0.000058829 - 2.809421857
98 RY*(5)H6 449 0.000022816 - 2.115698726
99 RY*(1)O7 450 0.002653304 - 0.683954423
100 RY*(2)O7 451 0.000904148 - 1.002939593
101 RY*(3)O7 452 0.000263428 - 1.056750765
102 RY*(4)O7 453 0.000138927 - 1.066529324
103 RY*(5)O7 454 0.000067674 - 1.577185822
104 RY*(6)O7 455 0.000039127 - 1.129793572
105 RY*(7)O7 456 0.000022074 - 2.250173286
106 RY*(8)O7 457 0.000000004 - 49.448624889
107 RY*(9)O7 458 0.000000164 - 5.096908211
108 RY*(10)O7 459 0.000001588 - 4.945435667
109 RY*(11)O7 460 0.000001124 - 0.999707042
110 RY*(12)O7 461 0.000000346 - 4.913556918
111 RY*(13)O7 462 0.000003096 - 1.720707839
112 RY*(14)O7 463 0.000000128 - 7.079638838
113 RY*(15)O7 464 0.000005039 - 2.136262800
114 RY*(16)O7 465 0.000000213 - 6.845744007
115 RY*(17)O7 466 0.000003235 - 1.943509233
116 RY*(18)O7 467 0.000000178 - 6.802146938
117 RY*(19)O7 468 0.000004342 - 1.902771441
118 RY*(20)O7 469 0.000000265 - 6.507198787
119 RY*(21)O7 470 0.000004940 - 2.017152768
120 RY*(22)O7 471 0.000000352 - 6.888895617
121 RY*(1)H8 472 0.001562151 - 1.700740162
122 RY*(2)H8 473 0.001140400 - 1.242973785
123 RY*(3)H8 474 0.000679257 - 1.531003306
124 RY*(4)H8 475 0.000451039 - 1.906196223
125 RY*(5)H8 476 0.000009010 - 2.669821963
126 RY*(1)H9 477 0.000800949 - 0.702405139
127 RY*(2)H9 478 0.000159017 - 2.004882990
128 RY*(3)H9 479 0.000112816 - 2.063920430
129 RY*(4)H9 480 0.000084104 - 2.135935124
130 RY*(5)H9 481 0.000020231 - 2.886416039
131 RY*(1)H10 482 0.001780045 - 0.666903769
132 RY*(2)H10 483 0.000191729 - 2.049771572
133 RY*(3)H10 484 0.000086085 - 2.422282139
134 RY*(4)H10 485 0.000062709 - 2.568299635
135 RY*(5)H10 486 0.000051382 - 2.071799183
136 BD*(1)C1-C2 0.027184660 - 0.377871668
137 BD*(1)C1-O7 0.014501598 - 0.292307229
138 BD*(1)C1-H9 0.017091136 - 0.379864227
139 BD*(1)C1-H10 0.030290883 - 0.373024029
140 BD*(1)C2-O3 0.017641518 - 0.267160112
141 BD*(1)C2-H5 0.027355965 - 0.365819028
142 BD*(1)C2-H6 0.024912174 - 0.368000705
143 BD*(1)O3-H4 0.004995599 - 0.422054995
144 BD*(1)O7-H8 0.008806515 - 0.438568487

Quote

TRUST EVERYONE, BUT CUT THE CARDS.