WebMO Job Summary

385443: C2H4O2 acetic acid, 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 C2H4O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -229.170096652 Hartree
Dipole Moment 1.7564 Debye
Server class (387026)
CPU time 92 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.3547411 0.37875339412
b 9.4552179 0.31539212037
c 5.3288700 0.17775197000

Partial Charges

Atom Symbol Charge
1 C -0.367441  
2 C 0.484699  
3 O -0.387527  
4 H 0.292061  
5 O -0.460006  
6 H 0.147605  
7 H 0.145305  
8 H 0.145305  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.18021
2 - 2 - -19.12335
3 - 2 - -10.31636
4 - 2 - -10.19016
5 - 2 - -1.12045
6 - 2 - -1.03151
7 - 2 - -0.77021
8 - 2 - -0.62428
9 - 2 - -0.50401
10 - 2 - -0.49172
11 - 2 - -0.4816
12 - 2 - -0.42298
13 - 2 - -0.41026
14 - 2 - -0.40442
15 - 2 - -0.33734
16 - 2 - -0.29284
17 - 0 - -0.00914
18 - 0 - -0.00629
19 - 0 - 0.02094
20 - 0 - 0.04978
21 - 0 - 0.05049
22 - 0 - 0.05847
23 - 0 - 0.0775
24 - 0 - 0.08371
25 - 0 - 0.11262
26 - 0 - 0.13677
27 - 0 - 0.13902
28 - 0 - 0.15808
29 - 0 - 0.17719
30 - 0 - 0.2119
31 - 0 - 0.21419
32 - 0 - 0.22489
33 - 0 - 0.2357
34 - 0 - 0.26412
35 - 0 - 0.2718
36 - 0 - 0.29258
37 - 0 - 0.29821
38 - 0 - 0.31572
39 - 0 - 0.33257
40 - 0 - 0.40686
41 - 0 - 0.43389
42 - 0 - 0.45025
43 - 0 - 0.48609
44 - 0 - 0.51122
45 - 0 - 0.53451
46 - 0 - 0.55079
47 - 0 - 0.59623
48 - 0 - 0.61183
49 - 0 - 0.63887
50 - 0 - 0.64945
51 - 0 - 0.67883
52 - 0 - 0.75254
53 - 0 - 0.77715
54 - 0 - 0.82306
55 - 0 - 0.92698
56 - 0 - 0.96685
57 - 0 - 0.97829
58 - 0 - 1.00286
59 - 0 - 1.01433
60 - 0 - 1.06766
61 - 0 - 1.07876
62 - 0 - 1.10749
63 - 0 - 1.13277
64 - 0 - 1.13857
65 - 0 - 1.15502
66 - 0 - 1.25425
67 - 0 - 1.30135
68 - 0 - 1.38171
69 - 0 - 1.40699
70 - 0 - 1.4308
71 - 0 - 1.49947
72 - 0 - 1.54352
73 - 0 - 1.55917
74 - 0 - 1.65281
75 - 0 - 1.67174
76 - 0 - 1.74545
77 - 0 - 1.82869
78 - 0 - 1.89534
79 - 0 - 1.89673
80 - 0 - 1.93566
81 - 0 - 2.03122
82 - 0 - 2.09503
83 - 0 - 2.11575
84 - 0 - 2.19635
85 - 0 - 2.21824
86 - 0 - 2.29154
87 - 0 - 2.34793
88 - 0 - 2.35398
89 - 0 - 2.42696
90 - 0 - 2.49591
91 - 0 - 2.58307
92 - 0 - 2.62286
93 - 0 - 2.65003
94 - 0 - 2.70078
95 - 0 - 2.81072
96 - 0 - 2.82811
97 - 0 - 2.89407
98 - 0 - 3.10475
99 - 0 - 3.14799
100 - 0 - 3.28324
101 - 0 - 3.31252
102 - 0 - 3.33388
103 - 0 - 3.33878
104 - 0 - 3.44254
105 - 0 - 3.44723
106 - 0 - 3.48621
107 - 0 - 3.58213
108 - 0 - 3.67458
109 - 0 - 3.85812
110 - 0 - 4.18672
111 - 0 - 4.24313
112 - 0 - 4.357
113 - 0 - 4.94622
114 - 0 - 5.04151
115 - 0 - 5.18884
116 - 0 - 5.41375
117 - 0 - 5.74266
118 - 0 - 6.07853
119 - 0 - 6.74763
120 - 0 - 6.79579
121 - 0 - 6.83608
122 - 0 - 6.94818
123 - 0 - 6.97814
124 - 0 - 7.07385
125 - 0 - 7.12151
126 - 0 - 7.20246
127 - 0 - 7.26492
128 - 0 - 7.33992
129 - 0 - 23.96508
130 - 0 - 24.03477
131 - 0 - 49.90813
132 - 0 - 49.98614
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.67541  
2 C 0.81310  
3 O -0.70624  
4 H 0.48981  
5 O -0.60652  
6 H 0.22594  
7 H 0.22966  
8 H 0.22966  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999260822 - -10.050966037
2 C1 Val(2S) 1.121609355 - -0.286257255
3 C1 Ryd(3S) 0.000679527 - 1.061130735
4 C1 Ryd(4S) 0.000040969 - 1.128229224
5 C1 Ryd(5S) 0.000000676 - 22.842010577
6 C1 Val(2p) 1.158867193 - -0.125620373
7 C1 Ryd(4p) 0.002255119 - 0.624512493
8 C1 Ryd(3p) 0.000221735 - 0.294526202
9 C1 Ryd(5p) 0.000065523 - 2.968506969
10 C1 Val(2p) 1.162917693 - -0.125652072
11 C1 Ryd(4p) 0.001592902 - 0.605295847
12 C1 Ryd(3p) 0.000098586 - 0.383784027
13 C1 Ryd(5p) 0.000041864 - 2.917113733
14 C1 Val(2p) 1.220678917 - -0.126819613
15 C1 Ryd(4p) 0.000306287 - 0.554924286
16 C1 Ryd(3p) 0.000030421 - 0.291104721
17 C1 Ryd(5p) 0.000023894 - 2.936793474
18 C1 Ryd(3d) 0.002348344 - 1.801009288
19 C1 Ryd(4d) 0.000098309 - 3.189277999
20 C1 Ryd(3d) 0.000634688 - 1.223265680
21 C1 Ryd(4d) 0.000085613 - 2.830970896
22 C1 Ryd(3d) 0.001283360 - 1.566231239
23 C1 Ryd(4d) 0.000075836 - 3.130429859
24 C1 Ryd(3d) 0.000710661 - 1.430448138
25 C1 Ryd(4d) 0.000147078 - 3.037901443
26 C1 Ryd(3d) 0.001296258 - 1.563133801
27 C1 Ryd(4d) 0.000040980 - 3.116062711
28 C2 Cor(1S) 1.999528357 - -10.203190960
29 C2 Val(2S) 0.785787786 - -0.161033715
30 C2 Ryd(3S) 0.004022071 - 0.830640209
31 C2 Ryd(4S) 0.000098245 - 1.365727811
32 C2 Ryd(5S) 0.000048429 - 21.832957846
33 C2 Val(2p) 0.803368603 - -0.068437545
34 C2 Ryd(4p) 0.006422641 - 1.134524770
35 C2 Ryd(3p) 0.000718741 - 0.321769877
36 C2 Ryd(5p) 0.000188680 - 2.402979872
37 C2 Val(2p) 0.820126010 - -0.027672920
38 C2 Ryd(4p) 0.018017197 - 1.153065998
39 C2 Ryd(3p) 0.000657472 - 0.416867892
40 C2 Ryd(5p) 0.000108956 - 2.349397341
41 C2 Val(2p) 0.738931494 - -0.139147863
42 C2 Ryd(4p) 0.001500296 - 0.767758440
43 C2 Ryd(3p) 0.000293611 - 0.280117292
44 C2 Ryd(5p) 0.000193914 - 2.363366345
45 C2 Ryd(4d) 0.002224242 - 3.351833432
46 C2 Ryd(3d) 0.000065116 - 3.171235939
47 C2 Ryd(4d) 0.000950211 - 2.626953635
48 C2 Ryd(3d) 0.000058107 - 2.330930374
49 C2 Ryd(4d) 0.001563940 - 2.794233596
50 C2 Ryd(3d) 0.000048098 - 2.460506478
51 C2 Ryd(4d) 0.001471648 - 3.351226845
52 C2 Ryd(3d) 0.000046289 - 3.000564388
53 C2 Ryd(4d) 0.000294918 - 2.826639700
54 C2 Ryd(3d) 0.000161895 - 2.485206511
55 O3 Cor(1S) 1.999749919 - -18.967238262
56 O3 Val(2S) 1.688327321 - -0.954371258
57 O3 Ryd(3S) 0.000593583 - 1.367444704
58 O3 Ryd(4S) 0.000093247 - 2.213663967
59 O3 Ryd(5S) 0.000000075 - 49.170043131
60 O3 Val(2p) 1.442425780 - -0.341072884
61 O3 Ryd(3p) 0.002246879 - 0.508970304
62 O3 Ryd(4p) 0.000161965 - 1.568865393
63 O3 Ryd(5p) 0.000065931 - 4.806603987
64 O3 Val(2p) 1.724780220 - -0.353857382
65 O3 Ryd(3p) 0.001622220 - 0.571285628
66 O3 Ryd(4p) 0.000150621 - 1.523929826
67 O3 Ryd(5p) 0.000040774 - 4.731587176
68 O3 Val(2p) 1.827140339 - -0.348045971
69 O3 Ryd(3p) 0.001274560 - 0.432741424
70 O3 Ryd(4p) 0.000034175 - 1.304085049
71 O3 Ryd(5p) 0.000008876 - 4.474498033
72 O3 Ryd(3d) 0.005528710 - 1.993408400
73 O3 Ryd(4d) 0.000057769 - 6.982660709
74 O3 Ryd(3d) 0.000866975 - 1.479661332
75 O3 Ryd(4d) 0.000032123 - 6.763247790
76 O3 Ryd(3d) 0.003392631 - 1.419993786
77 O3 Ryd(4d) 0.000007356 - 6.708214798
78 O3 Ryd(3d) 0.004255937 - 1.731590970
79 O3 Ryd(4d) 0.000049366 - 6.918850912
80 O3 Ryd(3d) 0.003326392 - 1.679523303
81 O3 Ryd(4d) 0.000001828 - 6.816444637
82 H4 Val(1S) 0.507038013 - 0.079206270
83 H4 Ryd(2S) 0.001482979 - 1.124368557
84 H4 Ryd(3S) 0.000430574 - 1.656126231
85 H4 Ryd(2p) 0.000304112 - 2.402024445
86 H4 Ryd(2p) 0.000337070 - 2.481480836
87 H4 Ryd(2p) 0.000598812 - 1.876027950
88 O5 Cor(1S) 1.999729669 - -18.851074721
89 O5 Val(2S) 1.702090976 - -0.908015453
90 O5 Ryd(3S) 0.001450527 - 1.209833642
91 O5 Ryd(4S) 0.000126377 - 1.265192947
92 O5 Ryd(5S) 0.000000290 - 49.557516659
93 O5 Val(2p) 1.839879778 - -0.277104904
94 O5 Ryd(3p) 0.004255498 - 0.627518730
95 O5 Ryd(4p) 0.000044248 - 0.966473410
96 O5 Ryd(5p) 0.000005320 - 5.088808194
97 O5 Val(2p) 1.583712432 - -0.317325389
98 O5 Ryd(3p) 0.000792948 - 0.632720032
99 O5 Ryd(4p) 0.000073277 - 1.121613349
100 O5 Ryd(5p) 0.000092587 - 5.578797027
101 O5 Val(2p) 1.451191171 - -0.264505246
102 O5 Ryd(3p) 0.000524368 - 0.545814804
103 O5 Ryd(4p) 0.000057329 - 0.883154853
104 O5 Ryd(5p) 0.000006482 - 4.966758193
105 O5 Ryd(3d) 0.006658654 - 1.765921486
106 O5 Ryd(4d) 0.000089472 - 6.960534323
107 O5 Ryd(3d) 0.000266837 - 1.483872997
108 O5 Ryd(4d) 0.000006513 - 6.735564680
109 O5 Ryd(3d) 0.006169710 - 1.599366760
110 O5 Ryd(4d) 0.000029688 - 6.870705551
111 O5 Ryd(3d) 0.006977546 - 1.986851485
112 O5 Ryd(4d) 0.000027653 - 6.972106724
113 O5 Ryd(3d) 0.002253792 - 1.687657651
114 O5 Ryd(4d) 0.000010830 - 6.840091470
115 H6 Val(1S) 0.772973177 - 0.025350157
116 H6 Ryd(2S) 0.000528047 - 0.781968890
117 H6 Ryd(3S) 0.000090420 - 1.953575701
118 H6 Ryd(2p) 0.000208130 - 2.700175870
119 H6 Ryd(2p) 0.000141423 - 2.115621227
120 H6 Ryd(2p) 0.000121363 - 1.885564841
121 H7 Val(1S) 0.769210008 - 0.012583676
122 H7 Ryd(2S) 0.000595694 - 0.571958321
123 H7 Ryd(3S) 0.000088414 - 2.127031925
124 H7 Ryd(2p) 0.000118393 - 1.948972685
125 H7 Ryd(2p) 0.000144058 - 2.238748872
126 H7 Ryd(2p) 0.000181811 - 2.473702579
127 H8 Val(1S) 0.769210008 - 0.012583676
128 H8 Ryd(2S) 0.000595694 - 0.571958321
129 H8 Ryd(3S) 0.000088414 - 2.127031925
130 H8 Ryd(2p) 0.000118393 - 1.948972685
131 H8 Ryd(2p) 0.000144058 - 2.238748872
132 H8 Ryd(2p) 0.000181811 - 2.473702579

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.83%)p2.72(72.99%)d0.01(0.18%) 1.034726286 - -0.151702507
2 BD(1)C2(C1) 2s(38.74%)p1.58(61.22%)d0.00(0.04%) 1.005840151 - -0.153619554
3 BD(1)C1(H6) 1s(25.04%)p2.99(74.88%)d0.00(0.08%) 1.217209727 - -0.163089457
4 BD(1)H6(C1) 6s(99.98%)p0.00(0.02%) 0.773152838 - 0.026455436
5 BD(1)C1(H7) 1s(24.06%)p3.15(75.84%)d0.00(0.10%) 1.209278573 - -0.166892802
6 BD(1)H7(C1) 7s(99.98%)p0.00(0.02%) 0.769376707 - 0.013923522
7 BD(1)C1(H8) 1s(24.06%)p3.15(75.84%)d0.00(0.10%) 1.209278573 - -0.166892802
8 BD(1)H8(C1) 8s(99.98%)p0.00(0.02%) 0.769376707 - 0.013923522
9 BD(1)C2(O3) 2s(26.95%)p2.71(72.93%)d0.00(0.12%) 0.700251976 - -0.087736848
10 BD(1)O3(C2) 3s(33.14%)p2.01(66.53%)d0.01(0.33%) 1.400316558 - -0.526352865
11 BD(1)C2(O5) 2s(34.33%)p1.91(65.56%)d0.00(0.11%) 0.707929813 - 0.019534642
12 BD(1)O5(C2) 5s(41.33%)p1.41(58.10%)d0.01(0.56%) 1.311761397 - -0.509412274
13 BD(2)C2(O5) 2s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.740421624 - -0.138401275
14 BD(2)O5(C2) 5s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.457508582 - -0.267020725
15 BD(1)O3(H4) 3s(21.40%)p3.66(78.25%)d0.02(0.35%) 1.489994768 - -0.478116679
16 BD(1)H4(O3) 4s(99.95%)p0.00(0.05%) 0.507229137 - 0.087872822
17 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999256976 - -10.051053136
18 CR(1)C2 s(100.00%) 1.999528746 - -10.203116689
19 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999749334 - -18.967865907
20 CR(1)O5 s(100.00%)p0.00(0.00%) 1.999727695 - -18.852644800
21 LP(1)O3 s(45.37%)p1.20(54.49%)d0.00(0.14%) 1.979670289 - -0.643462799
22 LP(2)O3 s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.831704704 - -0.350672017
23 LP(1)O5 s(58.64%)p0.70(41.26%)d0.00(0.10%) 1.978541446 - -0.710230085
24 LP(2)O5 s(0.02%)p99.99(99.65%)d18.60(0.33%) 1.853232795 - -0.278970033
25 RY*(1)C1 s(6.23%)p14.05(87.51%)d1.00(6.26%) 0.002704183 - 0.848355100
26 RY*(2)C1 s(23.63%)p2.55(60.25%)d0.68(16.12%) 0.001451961 - 0.883583187
27 RY*(3)C1 s(14.59%)p2.61(38.04%)d3.25(47.37%) 0.000479531 - 0.854177799
28 RY*(4)C1 s(0.00%)p1.00(56.73%)d0.76(43.27%) 0.000423650 - 0.690492449
29 RY*(5)C1 s(8.03%)p3.14(25.19%)d8.32(66.79%) 0.000265699 - 1.169497560
30 RY*(6)C1 s(0.00%)p1.00(15.11%)d5.62(84.89%) 0.000191792 - 1.485075545
31 RY*(7)C1 s(9.89%)p6.31(62.47%)d2.79(27.63%) 0.000117179 - 1.950515205
32 RY*(8)C1 s(1.15%)p54.88(63.09%)d31.11(35.76%) 0.000016701 - 1.928332040
33 RY*(9)C1 s(0.87%)p96.81(84.33%)d16.99(14.80%) 0.000001327 - 1.623589971
34 RY*(10)C1 s(1.54%)p51.39(79.34%)d12.38(19.11%) 0.000000965 - 1.854178439
35 RY*(11)C1 s(0.00%)p1.00(95.14%)d0.05(4.86%) 0.000000000 - 0.367636305
36 RY*(12)C1 s(0.00%)p1.00(99.62%)d0.00(0.38%) 0.000000000 - 2.917558029
37 RY*(13)C1 s(97.69%)p0.02(1.77%)d0.01(0.53%) 0.000000662 - 1.143705314
38 RY*(14)C1 s(0.02%)p99.99(3.82%)d99.99(96.16%) 0.000000826 - 3.402631624
39 RY*(15)C1 s(0.00%)p1.00(29.54%)d2.39(70.46%) 0.000000000 - 1.133254878
40 RY*(16)C1 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000000000 - 2.969000784
41 RY*(17)C1 s(99.46%)p0.00(0.42%)d0.00(0.12%) 0.000000037 - 22.618003936
42 RY*(18)C1 s(0.00%)p1.00(3.73%)d25.81(96.27%) 0.000000000 - 2.967985638
43 RY*(19)C1 s(25.80%)p2.01(51.84%)d0.87(22.36%) 0.000001734 - 1.269865966
44 RY*(20)C1 s(0.29%)p10.29(2.96%)d99.99(96.75%) 0.000000173 - 3.215749665
45 RY*(21)C1 s(8.15%)p3.06(24.99%)d8.20(66.86%) 0.000004103 - 1.298073077
46 RY*(22)C1 s(2.67%)p5.36(14.29%)d31.14(83.05%) 0.000001951 - 2.889716189
47 RY*(1)C2 s(6.54%)p14.24(93.14%)d0.05(0.32%) 0.018345021 - 1.057691882
48 RY*(2)C2 s(9.84%)p7.11(69.95%)d2.06(20.22%) 0.007628086 - 1.441719375
49 RY*(3)C2 s(0.00%)p1.00(3.58%)d26.96(96.42%) 0.002101959 - 2.536647133
50 RY*(4)C2 s(19.05%)p1.47(28.02%)d2.78(52.93%) 0.001967715 - 2.292325690
51 RY*(5)C2 s(1.23%)p27.48(33.82%)d52.77(64.95%) 0.001171796 - 2.169144249
52 RY*(6)C2 s(0.00%)p1.00(49.12%)d1.04(50.88%) 0.001016089 - 1.299906955
53 RY*(7)C2 s(49.72%)p0.88(43.83%)d0.13(6.45%) 0.000413905 - 1.456404752
54 RY*(8)C2 s(29.27%)p1.72(50.45%)d0.69(20.28%) 0.000194131 - 5.348642047
55 RY*(9)C2 s(20.10%)p2.01(40.49%)d1.96(39.41%) 0.000037196 - 3.657940592
56 RY*(10)C2 s(3.19%)p20.27(64.66%)d10.08(32.15%) 0.000034662 - 1.602182283
57 RY*(11)C2 s(28.49%)p1.26(35.80%)d1.25(35.71%) 0.000013739 - 6.166738262
58 RY*(12)C2 s(0.00%)p1.00(95.44%)d0.05(4.56%) 0.000000000 - 2.585992477
59 RY*(13)C2 s(82.61%)p0.03(2.31%)d0.18(15.08%) 0.000000058 - 10.388425332
60 RY*(14)C2 s(0.11%)p99.99(12.68%)d99.99(87.21%) 0.000000004 - 2.926100527
61 RY*(15)C2 s(1.08%)p87.30(94.47%)d4.11(4.45%) 0.000000093 - 1.909946356
62 RY*(16)C2 s(0.00%)p1.00(0.70%)d99.99(99.30%) 0.000000000 - 2.582230994
63 RY*(17)C2 s(0.00%)p1.00(52.27%)d0.91(47.73%) 0.000000000 - 1.631161715
64 RY*(18)C2 s(0.00%)p1.00(0.88%)d99.99(99.12%) 0.000000000 - 2.672443225
65 RY*(19)C2 s(0.00%)p1.00(98.19%)d0.02(1.81%) 0.000000000 - 0.314737073
66 RY*(20)C2 s(0.08%)p11.65(0.95%)d99.99(98.96%) 0.000000033 - 2.977612105
67 RY*(21)C2 s(31.50%)p0.21(6.59%)d1.97(61.91%) 0.000000022 - 1.995626608
68 RY*(22)C2 s(17.16%)p1.35(23.14%)d3.48(59.70%) 0.000000150 - 4.568741682
69 RY*(1)O3 s(9.19%)p9.55(87.77%)d0.33(3.03%) 0.002476405 - 0.849074007
70 RY*(2)O3 s(0.00%)p1.00(89.29%)d0.12(10.71%) 0.000921563 - 0.834025506
71 RY*(3)O3 s(13.55%)p3.14(42.56%)d3.24(43.89%) 0.000871528 - 1.241268720
72 RY*(4)O3 s(0.59%)p99.99(59.07%)d68.82(40.34%) 0.000209116 - 1.141638160
73 RY*(5)O3 s(0.00%)p1.00(6.26%)d14.98(93.74%) 0.000130768 - 1.459842673
74 RY*(6)O3 s(21.96%)p0.53(11.68%)d3.02(66.35%) 0.000123585 - 2.466426418
75 RY*(7)O3 s(11.62%)p7.17(83.24%)d0.44(5.14%) 0.000017377 - 1.459330439
76 RY*(8)O3 s(5.90%)p12.78(75.38%)d3.17(18.72%) 0.000026921 - 1.696360093
77 RY*(9)O3 s(1.74%)p9.40(16.36%)d47.09(81.90%) 0.000020490 - 1.995873072
78 RY*(10)O3 s(90.08%)p0.08(7.64%)d0.03(2.28%) 0.000000580 - 2.061509093
79 RY*(11)O3 s(0.00%)p1.00(99.56%)d0.00(0.44%) -0.000000000 - 1.149568610
80 RY*(12)O3 s(0.00%)p1.00(99.81%)d0.00(0.19%) 0.000000000 - 4.468390521
81 RY*(13)O3 s(12.93%)p6.59(85.19%)d0.15(1.88%) 0.000000609 - 4.336245184
82 RY*(14)O3 s(2.12%)p2.07(4.37%)d44.18(93.51%) 0.000000128 - 6.492721421
83 RY*(15)O3 s(0.00%)p1.00(2.29%)d42.64(97.71%) 0.000000000 - 1.526183189
84 RY*(16)O3 s(0.00%)p1.00(2.82%)d34.48(97.18%) 0.000000000 - 6.566554500
85 RY*(17)O3 s(99.93%)p0.00(0.07%)d0.00(0.00%) 0.000000002 - 49.227806651
86 RY*(18)O3 s(0.00%)p1.00(0.19%)d99.99(99.81%) 0.000000000 - 6.580503259
87 RY*(19)O3 s(30.15%)p1.13(34.11%)d1.19(35.73%) 0.000000062 - 1.858019997
88 RY*(20)O3 s(0.15%)p11.40(1.76%)d99.99(98.09%) 0.000000154 - 6.541709812
89 RY*(21)O3 s(0.12%)p99.99(91.06%)d72.55(8.82%) 0.000000593 - 4.405860111
90 RY*(22)O3 s(0.05%)p9.90(0.47%)d99.99(99.49%) 0.000000039 - 6.810288334
91 RY*(1)H4 s(93.03%)p0.07(6.97%) 0.001608106 - 1.321083864
92 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000598812 - 1.876027950
93 RY*(3)H4 s(77.85%)p0.28(22.15%) 0.000486398 - 1.665722393
94 RY*(4)H4 s(22.89%)p3.37(77.11%) 0.000257300 - 2.073453430
95 RY*(5)H4 s(6.27%)p14.95(93.73%) 0.000011808 - 2.595073829
96 RY*(1)O5 s(10.76%)p8.03(86.40%)d0.26(2.85%) 0.004218380 - 0.893160765
97 RY*(2)O5 s(0.00%)p1.00(84.31%)d0.19(15.69%) 0.000585807 - 1.119222001
98 RY*(3)O5 s(47.48%)p0.45(21.46%)d0.65(31.05%) 0.000306989 - 1.383136113
99 RY*(4)O5 s(13.77%)p5.03(69.33%)d1.23(16.90%) 0.000188737 - 1.096341395
100 RY*(5)O5 s(2.04%)p8.64(17.65%)d39.31(80.31%) 0.000174424 - 1.708727143
101 RY*(6)O5 s(0.00%)p1.00(35.06%)d1.85(64.94%) 0.000157710 - 1.222612682
102 RY*(7)O5 s(11.06%)p3.84(42.50%)d4.20(46.44%) 0.000079636 - 2.295793870
103 RY*(8)O5 s(37.35%)p1.15(42.90%)d0.53(19.75%) 0.000026281 - 2.302070172
104 RY*(9)O5 s(0.38%)p99.99(77.31%)d59.19(22.31%) 0.000000199 - 3.963240431
105 RY*(10)O5 s(1.08%)p77.13(82.93%)d14.87(15.99%) 0.000004867 - 1.514802260
106 RY*(11)O5 s(0.00%)p1.00(72.06%)d0.39(27.94%) 0.000000000 - 1.041880850
107 RY*(12)O5 s(0.00%)p1.00(99.67%)d0.00(0.33%) -0.000000000 - 4.974028220
108 RY*(13)O5 s(0.36%)p99.99(98.16%)d4.17(1.49%) 0.000000200 - 5.048292018
109 RY*(14)O5 s(0.29%)p6.08(1.79%)d99.99(97.92%) 0.000001832 - 6.621352985
110 RY*(15)O5 s(99.83%)p0.00(0.14%)d0.00(0.03%) 0.000000014 - 49.502006473
111 RY*(16)O5 s(0.00%)p1.00(1.17%)d84.56(98.83%) 0.000000000 - 6.614020507
112 RY*(17)O5 s(0.00%)p1.00(3.98%)d24.10(96.02%) 0.000000000 - 1.543099269
113 RY*(18)O5 s(0.00%)p1.00(4.17%)d22.99(95.83%) 0.000000000 - 6.572889787
114 RY*(19)O5 s(67.18%)p0.39(25.92%)d0.10(6.90%) 0.000000448 - 0.997179526
115 RY*(20)O5 s(0.28%)p5.77(1.63%)d99.99(98.09%) 0.000000855 - 6.764767692
116 RY*(21)O5 s(7.98%)p4.12(32.84%)d7.42(59.18%) 0.000005583 - 1.375023807
117 RY*(22)O5 s(0.17%)p0.17(0.03%)d99.99(99.80%) 0.000000096 - 6.793479206
118 RY*(1)H6 s(92.53%)p0.08(7.47%) 0.000567826 - 0.955059775
119 RY*(2)H6 s(43.13%)p1.32(56.87%) 0.000113484 - 2.100765487
120 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000121363 - 1.885564841
121 RY*(4)H6 s(46.35%)p1.16(53.65%) 0.000087854 - 2.195203616
122 RY*(5)H6 s(18.01%)p4.55(81.99%) 0.000019195 - 2.299207532
123 RY*(1)H7 s(94.63%)p0.06(5.37%) 0.000627507 - 0.729817313
124 RY*(2)H7 s(1.75%)p56.15(98.25%) 0.000112345 - 1.925765299
125 RY*(3)H7 s(18.94%)p4.28(81.06%) 0.000110692 - 1.966918627
126 RY*(4)H7 s(77.02%)p0.30(22.98%) 0.000085717 - 2.220814417
127 RY*(5)H7 s(7.69%)p12.00(92.31%) 0.000025409 - 2.515758882
128 RY*(1)H8 s(94.63%)p0.06(5.37%) 0.000627507 - 0.729817313
129 RY*(2)H8 s(1.75%)p56.15(98.25%) 0.000112345 - 1.925765299
130 RY*(3)H8 s(18.94%)p4.28(81.06%) 0.000110692 - 1.966918627
131 RY*(4)H8 s(77.02%)p0.30(22.98%) 0.000085717 - 2.220814417
132 RY*(5)H8 s(7.69%)p12.00(92.31%) 0.000025409 - 2.515758882

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1325, 1326 1.986164056 - -0.671986307
2 BD(1)C1-H6 1327, 1328 1.986970677 - -0.527926230
3 BD(1)C1-H7 1329, 1330 1.973606915 - -0.528511176
4 BD(1)C1-H8 1331, 1332 1.973606915 - -0.528511177
5 BD(1)C2-O3 1333, 1334 1.996520575 - -0.940017281
6 BD(1)C2-O5 1335, 1336 1.997508138 - -1.108310007
7 BD(2)C2-O5 1337, 1338 1.991559585 - -0.399562245
8 BD(1)O3-H4 1339, 1340 1.986837367 - -0.763211894
9 CR(1)C1 1341 1.999256976 - -10.051053136
10 CR(1)C2 1342 1.999528746 - -10.203116689
11 CR(1)O3 1343 1.999749334 - -18.967865907
12 CR(1)O5 1344 1.999727695 - -18.852644800
13 LP(1)O3 1345 1.979670289 - -0.643462799
14 LP(2)O3 1346 1.831704704 - -0.350672017
15 LP(1)O5 1347 1.978541446 - -0.710230085
16 LP(2)O5 1348 1.853232795 - -0.278970033
17 RY*(1)C1 1349 0.002704183 - 0.848355100
18 RY*(2)C1 1350 0.001451961 - 0.883583187
19 RY*(3)C1 1351 0.000479531 - 0.854177799
20 RY*(4)C1 1352 0.000423650 - 0.690492449
21 RY*(5)C1 1353 0.000265699 - 1.169497560
22 RY*(6)C1 1354 0.000191792 - 1.485075545
23 RY*(7)C1 1355 0.000117179 - 1.950515205
24 RY*(8)C1 1356 0.000016701 - 1.928332040
25 RY*(9)C1 1357 0.000001327 - 1.623589971
26 RY*(10)C1 1358 0.000000965 - 1.854178439
27 RY*(11)C1 1359 0.000000000 - 0.367636305
28 RY*(12)C1 1360 0.000000000 - 2.917558029
29 RY*(13)C1 1361 0.000000662 - 1.143705314
30 RY*(14)C1 1362 0.000000826 - 3.402631624
31 RY*(15)C1 1363 0.000000000 - 1.133254878
32 RY*(16)C1 1364 0.000000000 - 2.969000784
33 RY*(17)C1 1365 0.000000037 - 22.618003936
34 RY*(18)C1 1366 0.000000000 - 2.967985638
35 RY*(19)C1 1367 0.000001734 - 1.269865966
36 RY*(20)C1 1368 0.000000173 - 3.215749665
37 RY*(21)C1 1369 0.000004103 - 1.298073077
38 RY*(22)C1 1370 0.000001951 - 2.889716189
39 RY*(1)C2 1371 0.018345021 - 1.057691882
40 RY*(2)C2 1372 0.007628086 - 1.441719375
41 RY*(3)C2 1373 0.002101959 - 2.536647133
42 RY*(4)C2 1374 0.001967715 - 2.292325690
43 RY*(5)C2 1375 0.001171796 - 2.169144249
44 RY*(6)C2 1376 0.001016089 - 1.299906955
45 RY*(7)C2 1377 0.000413905 - 1.456404752
46 RY*(8)C2 1378 0.000194131 - 5.348642047
47 RY*(9)C2 1379 0.000037196 - 3.657940592
48 RY*(10)C2 1380 0.000034662 - 1.602182283
49 RY*(11)C2 1381 0.000013739 - 6.166738262
50 RY*(12)C2 1382 0.000000000 - 2.585992477
51 RY*(13)C2 1383 0.000000058 - 10.388425332
52 RY*(14)C2 1384 0.000000004 - 2.926100527
53 RY*(15)C2 1385 0.000000093 - 1.909946356
54 RY*(16)C2 1386 0.000000000 - 2.582230994
55 RY*(17)C2 1387 0.000000000 - 1.631161715
56 RY*(18)C2 1388 0.000000000 - 2.672443225
57 RY*(19)C2 1389 0.000000000 - 0.314737073
58 RY*(20)C2 1390 0.000000033 - 2.977612105
59 RY*(21)C2 1391 0.000000022 - 1.995626608
60 RY*(22)C2 1392 0.000000150 - 4.568741682
61 RY*(1)O3 1393 0.002476405 - 0.849074007
62 RY*(2)O3 1394 0.000921563 - 0.834025506
63 RY*(3)O3 1395 0.000871528 - 1.241268720
64 RY*(4)O3 1396 0.000209116 - 1.141638160
65 RY*(5)O3 1397 0.000130768 - 1.459842673
66 RY*(6)O3 1398 0.000123585 - 2.466426418
67 RY*(7)O3 1399 0.000017377 - 1.459330439
68 RY*(8)O3 1400 0.000026921 - 1.696360093
69 RY*(9)O3 1401 0.000020490 - 1.995873072
70 RY*(10)O3 1402 0.000000580 - 2.061509093
71 RY*(11)O3 1403 -0.000000000 - 1.149568610
72 RY*(12)O3 1404 0.000000000 - 4.468390521
73 RY*(13)O3 1405 0.000000609 - 4.336245184
74 RY*(14)O3 1406 0.000000128 - 6.492721421
75 RY*(15)O3 1407 0.000000000 - 1.526183189
76 RY*(16)O3 1408 0.000000000 - 6.566554500
77 RY*(17)O3 1409 0.000000002 - 49.227806651
78 RY*(18)O3 1410 0.000000000 - 6.580503259
79 RY*(19)O3 1411 0.000000062 - 1.858019997
80 RY*(20)O3 1412 0.000000154 - 6.541709812
81 RY*(21)O3 1413 0.000000593 - 4.405860111
82 RY*(22)O3 1414 0.000000039 - 6.810288334
83 RY*(1)H4 1415 0.001608106 - 1.321083864
84 RY*(2)H4 1416 0.000598812 - 1.876027950
85 RY*(3)H4 1417 0.000486398 - 1.665722393
86 RY*(4)H4 1418 0.000257300 - 2.073453430
87 RY*(5)H4 1419 0.000011808 - 2.595073829
88 RY*(1)O5 1420 0.004218380 - 0.893160765
89 RY*(2)O5 1421 0.000585807 - 1.119222001
90 RY*(3)O5 1422 0.000306989 - 1.383136113
91 RY*(4)O5 1423 0.000188737 - 1.096341395
92 RY*(5)O5 1424 0.000174424 - 1.708727143
93 RY*(6)O5 1425 0.000157710 - 1.222612682
94 RY*(7)O5 1426 0.000079636 - 2.295793870
95 RY*(8)O5 1427 0.000026281 - 2.302070172
96 RY*(9)O5 1428 0.000000199 - 3.963240431
97 RY*(10)O5 1429 0.000004867 - 1.514802260
98 RY*(11)O5 1430 0.000000000 - 1.041880850
99 RY*(12)O5 1431 -0.000000000 - 4.974028220
100 RY*(13)O5 1432 0.000000200 - 5.048292018
101 RY*(14)O5 1433 0.000001832 - 6.621352985
102 RY*(15)O5 1434 0.000000014 - 49.502006473
103 RY*(16)O5 1435 0.000000000 - 6.614020507
104 RY*(17)O5 1436 0.000000000 - 1.543099269
105 RY*(18)O5 1437 0.000000000 - 6.572889787
106 RY*(19)O5 1438 0.000000448 - 0.997179526
107 RY*(20)O5 1439 0.000000855 - 6.764767692
108 RY*(21)O5 1440 0.000005583 - 1.375023807
109 RY*(22)O5 1441 0.000000096 - 6.793479206
110 RY*(1)H6 1442 0.000567826 - 0.955059775
111 RY*(2)H6 1443 0.000113484 - 2.100765487
112 RY*(3)H6 1444 0.000121363 - 1.885564841
113 RY*(4)H6 1445 0.000087854 - 2.195203616
114 RY*(5)H6 1446 0.000019195 - 2.299207532
115 RY*(1)H7 1447 0.000627507 - 0.729817313
116 RY*(2)H7 1448 0.000112345 - 1.925765299
117 RY*(3)H7 1449 0.000110692 - 1.966918627
118 RY*(4)H7 1450 0.000085717 - 2.220814417
119 RY*(5)H7 1451 0.000025409 - 2.515758882
120 RY*(1)H8 1452 0.000627507 - 0.729817313
121 RY*(2)H8 1453 0.000112345 - 1.925765299
122 RY*(3)H8 1454 0.000110692 - 1.966918627
123 RY*(4)H8 1455 0.000085717 - 2.220814417
124 RY*(5)H8 1456 0.000025409 - 2.515758882
125 BD*(1)C1-C2 0.054402380 - 0.366664246
126 BD*(1)C1-H6 0.003391887 - 0.391292209
127 BD*(1)C1-H7 0.005048365 - 0.375541897
128 BD*(1)C1-H8 0.005048365 - 0.375541897
129 BD*(1)C2-O3 0.104047957 - 0.325927567
130 BD*(1)C2-O5 0.022183073 - 0.618432375
131 BD*(2)C2-O5 0.206370622 - -0.005859755
132 BD*(1)O3-H4 0.010386537 - 0.372968037

Quote

There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5