WebMO Job Summary

391275: C2H4O2 syn methyl formate Cs, 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 -229.144056513 Hartree
Dipole Moment 1.9718 Debye
Server class (392853)
CPU time 101.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.2031386 0.67390416473
b 6.8243550 0.22763598009
c 5.2706817 0.17581101723

Partial Charges

Atom Symbol Charge
1 C -0.159731  
2 O -0.317194  
3 C 0.382886  
4 O -0.427733  
5 H 0.131780  
6 H 0.141696  
7 H 0.141696  
8 H 0.106601  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.18674
2 - 2 - -19.12831
3 - 2 - -10.30883
4 - 2 - -10.23561
5 - 2 - -1.12307
6 - 2 - -1.03875
7 - 2 - -0.75113
8 - 2 - -0.60819
9 - 2 - -0.54442
10 - 2 - -0.49675
11 - 2 - -0.48845
12 - 2 - -0.43734
13 - 2 - -0.41148
14 - 2 - -0.37779
15 - 2 - -0.3251
16 - 2 - -0.29943
17 - 0 - -0.01558
18 - 0 - 0.00463
19 - 0 - 0.0224
20 - 0 - 0.03637
21 - 0 - 0.04495
22 - 0 - 0.04559
23 - 0 - 0.07259
24 - 0 - 0.08352
25 - 0 - 0.11913
26 - 0 - 0.13743
27 - 0 - 0.14191
28 - 0 - 0.16007
29 - 0 - 0.17977
30 - 0 - 0.18532
31 - 0 - 0.22337
32 - 0 - 0.22429
33 - 0 - 0.22652
34 - 0 - 0.24993
35 - 0 - 0.26692
36 - 0 - 0.27182
37 - 0 - 0.2929
38 - 0 - 0.30985
39 - 0 - 0.32494
40 - 0 - 0.407
41 - 0 - 0.4338
42 - 0 - 0.45281
43 - 0 - 0.48354
44 - 0 - 0.52575
45 - 0 - 0.52843
46 - 0 - 0.55062
47 - 0 - 0.57719
48 - 0 - 0.58423
49 - 0 - 0.64137
50 - 0 - 0.65117
51 - 0 - 0.67181
52 - 0 - 0.74914
53 - 0 - 0.76671
54 - 0 - 0.80551
55 - 0 - 0.83652
56 - 0 - 0.86619
57 - 0 - 0.90862
58 - 0 - 1.02687
59 - 0 - 1.04706
60 - 0 - 1.04813
61 - 0 - 1.09107
62 - 0 - 1.10836
63 - 0 - 1.11211
64 - 0 - 1.13702
65 - 0 - 1.181
66 - 0 - 1.27779
67 - 0 - 1.30322
68 - 0 - 1.34708
69 - 0 - 1.41918
70 - 0 - 1.46001
71 - 0 - 1.4848
72 - 0 - 1.52902
73 - 0 - 1.54921
74 - 0 - 1.65897
75 - 0 - 1.67573
76 - 0 - 1.72728
77 - 0 - 1.84416
78 - 0 - 1.86953
79 - 0 - 1.89763
80 - 0 - 1.96961
81 - 0 - 2.06854
82 - 0 - 2.08288
83 - 0 - 2.12912
84 - 0 - 2.14255
85 - 0 - 2.17428
86 - 0 - 2.24029
87 - 0 - 2.32409
88 - 0 - 2.37367
89 - 0 - 2.42981
90 - 0 - 2.46861
91 - 0 - 2.59241
92 - 0 - 2.6196
93 - 0 - 2.64945
94 - 0 - 2.68088
95 - 0 - 2.77827
96 - 0 - 2.77884
97 - 0 - 2.94251
98 - 0 - 3.09364
99 - 0 - 3.14587
100 - 0 - 3.20998
101 - 0 - 3.30074
102 - 0 - 3.31853
103 - 0 - 3.36346
104 - 0 - 3.39159
105 - 0 - 3.42502
106 - 0 - 3.48105
107 - 0 - 3.5792
108 - 0 - 3.81067
109 - 0 - 3.83925
110 - 0 - 3.92237
111 - 0 - 4.1678
112 - 0 - 4.22611
113 - 0 - 4.95802
114 - 0 - 5.01455
115 - 0 - 5.13561
116 - 0 - 5.3065
117 - 0 - 5.67712
118 - 0 - 6.03712
119 - 0 - 6.74639
120 - 0 - 6.84752
121 - 0 - 6.90657
122 - 0 - 6.95968
123 - 0 - 6.9711
124 - 0 - 7.0611
125 - 0 - 7.19009
126 - 0 - 7.19488
127 - 0 - 7.39022
128 - 0 - 7.43626
129 - 0 - 23.96724
130 - 0 - 24.09716
131 - 0 - 49.89321
132 - 0 - 49.95663
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.21737  
2 O -0.54548  
3 C 0.67009  
4 O -0.59211  
5 H 0.18728  
6 H 0.18803  
7 H 0.18803  
8 H 0.12152  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999254548 - -10.112312024
2 C1 Val(2S) 1.095442266 - -0.296394362
3 C1 Ryd(4S) 0.002297546 - 0.814411174
4 C1 Ryd(3S) 0.000216778 - 0.708259725
5 C1 Ryd(5S) 0.000003539 - 23.273664401
6 C1 Val(2p) 0.750958934 - -0.101439229
7 C1 Ryd(4p) 0.003064441 - 0.651330298
8 C1 Ryd(3p) 0.000234931 - 0.507183480
9 C1 Ryd(5p) 0.000126674 - 2.580748884
10 C1 Val(2p) 1.155574471 - -0.118172047
11 C1 Ryd(4p) 0.003415087 - 0.668076238
12 C1 Ryd(3p) 0.000253320 - 0.428625589
13 C1 Ryd(5p) 0.000066614 - 2.719225583
14 C1 Val(2p) 1.200297176 - -0.125600669
15 C1 Ryd(4p) 0.000350925 - 0.591549507
16 C1 Ryd(3p) 0.000130863 - 0.416322333
17 C1 Ryd(5p) 0.000030297 - 2.641711432
18 C1 Ryd(3d) 0.001277283 - 2.445305285
19 C1 Ryd(4d) 0.000097132 - 2.455168981
20 C1 Ryd(4d) 0.000921879 - 2.252391985
21 C1 Ryd(3d) 0.000147995 - 2.191925831
22 C1 Ryd(4d) 0.000698604 - 2.523997664
23 C1 Ryd(3d) 0.000148700 - 2.424694092
24 C1 Ryd(3d) 0.001236256 - 2.441624500
25 C1 Ryd(4d) 0.000161468 - 2.587990372
26 C1 Ryd(3d) 0.000857867 - 2.485246585
27 C1 Ryd(4d) 0.000102380 - 2.593623107
28 O2 Cor(1S) 1.999759593 - -18.993256943
29 O2 Val(2S) 1.631822080 - -0.910284265
30 O2 Ryd(3S) 0.002346985 - 0.688748425
31 O2 Ryd(4S) 0.000387076 - 1.472252796
32 O2 Ryd(5S) 0.000000378 - 49.554307682
33 O2 Val(2p) 1.389077007 - -0.337905714
34 O2 Ryd(4p) 0.002251820 - 0.932542769
35 O2 Ryd(3p) 0.000406345 - 0.885372377
36 O2 Ryd(5p) 0.000030481 - 5.173125536
37 O2 Val(2p) 1.726875021 - -0.365134272
38 O2 Ryd(3p) 0.002281968 - 0.582695825
39 O2 Ryd(4p) 0.000325659 - 0.838229424
40 O2 Ryd(5p) 0.000128943 - 5.113945073
41 O2 Val(2p) 1.780521647 - -0.343512557
42 O2 Ryd(3p) 0.002705459 - 0.498055612
43 O2 Ryd(4p) 0.000134689 - 0.825686087
44 O2 Ryd(5p) 0.000002439 - 4.915433929
45 O2 Ryd(3d) 0.001559329 - 2.532004535
46 O2 Ryd(4d) 0.000088550 - 7.253284902
47 O2 Ryd(3d) 0.000149240 - 1.894474394
48 O2 Ryd(4d) 0.000029310 - 6.831210907
49 O2 Ryd(3d) 0.002022662 - 1.859102921
50 O2 Ryd(4d) 0.000028406 - 6.751614086
51 O2 Ryd(3d) 0.001472080 - 2.325868847
52 O2 Ryd(4d) 0.000084398 - 7.180139909
53 O2 Ryd(3d) 0.000977068 - 2.221633373
54 O2 Ryd(4d) 0.000006530 - 6.900252478
55 C3 Cor(1S) 1.999588056 - -10.196626784
56 C3 Val(2S) 0.851950747 - -0.198587794
57 C3 Ryd(3S) 0.008776544 - 0.645073997
58 C3 Ryd(4S) 0.000179085 - 1.006583586
59 C3 Ryd(5S) 0.000056737 - 22.370436915
60 C3 Val(2p) 0.935915043 - -0.078750799
61 C3 Ryd(4p) 0.002890999 - 1.234369550
62 C3 Ryd(3p) 0.000269991 - 0.547575583
63 C3 Ryd(5p) 0.000182863 - 2.035862027
64 C3 Val(2p) 0.760580823 - -0.013306831
65 C3 Ryd(4p) 0.018889603 - 1.099971573
66 C3 Ryd(3p) 0.001170727 - 0.581179243
67 C3 Ryd(5p) 0.000228925 - 2.041925146
68 C3 Val(2p) 0.738585328 - -0.145793468
69 C3 Ryd(4p) 0.001415813 - 0.771118744
70 C3 Ryd(3p) 0.000250020 - 0.452664755
71 C3 Ryd(5p) 0.000170930 - 2.100779972
72 C3 Ryd(4d) 0.003171683 - 3.199043286
73 C3 Ryd(3d) 0.000082573 - 2.797188329
74 C3 Ryd(4d) 0.000719471 - 2.320465085
75 C3 Ryd(3d) 0.000151746 - 2.024776593
76 C3 Ryd(4d) 0.002086148 - 2.625395430
77 C3 Ryd(3d) 0.000105250 - 2.202311491
78 C3 Ryd(4d) 0.001673626 - 3.231695984
79 C3 Ryd(3d) 0.000163386 - 2.928112827
80 C3 Ryd(4d) 0.000497368 - 2.653878550
81 C3 Ryd(3d) 0.000159663 - 2.541075233
82 O4 Cor(1S) 1.999749653 - -18.866414808
83 O4 Val(2S) 1.710680580 - -0.911670370
84 O4 Ryd(3S) 0.002861289 - 0.942923333
85 O4 Ryd(4S) 0.000347917 - 1.350517791
86 O4 Ryd(5S) 0.000000415 - 49.635201044
87 O4 Val(2p) 1.825549352 - -0.279326696
88 O4 Ryd(3p) 0.002153834 - 0.769856898
89 O4 Ryd(5p) 0.000021009 - 4.025105236
90 O4 Ryd(4p) 0.000055732 - 1.828578394
91 O4 Val(2p) 1.576909798 - -0.314379356
92 O4 Ryd(3p) 0.000867866 - 0.849829412
93 O4 Ryd(5p) 0.000172353 - 4.720588047
94 O4 Ryd(4p) 0.000054662 - 1.649984433
95 O4 Val(2p) 1.449273697 - -0.268733658
96 O4 Ryd(3p) 0.000826078 - 0.645798679
97 O4 Ryd(5p) 0.000011959 - 3.926431075
98 O4 Ryd(4p) 0.000015464 - 1.740958321
99 O4 Ryd(3d) 0.006298524 - 1.752161749
100 O4 Ryd(4d) 0.000109846 - 6.947027460
101 O4 Ryd(3d) 0.000262801 - 1.475093862
102 O4 Ryd(4d) 0.000009630 - 6.725670683
103 O4 Ryd(3d) 0.005828175 - 1.539909633
104 O4 Ryd(4d) 0.000045949 - 6.843752354
105 O4 Ryd(3d) 0.007496942 - 1.989137241
106 O4 Ryd(4d) 0.000052834 - 6.981601391
107 O4 Ryd(3d) 0.002442048 - 1.693795242
108 O4 Ryd(4d) 0.000010293 - 6.846629072
109 H5 Val(1S) 0.811638001 - 0.000907498
110 H5 Ryd(2S) 0.000274024 - 0.772486150
111 H5 Ryd(3S) 0.000098920 - 1.909499588
112 H5 Ryd(2p) 0.000182357 - 2.141897021
113 H5 Ryd(2p) 0.000430684 - 2.432537031
114 H5 Ryd(2p) 0.000091909 - 1.782416700
115 H6 Val(1S) 0.810387928 - 0.002182070
116 H6 Ryd(2S) 0.000726840 - 0.721406897
117 H6 Ryd(3S) 0.000106266 - 2.015741112
118 H6 Ryd(2p) 0.000107814 - 1.891651749
119 H6 Ryd(2p) 0.000234435 - 2.096600806
120 H6 Ryd(2p) 0.000403899 - 2.438012764
121 H7 Val(1S) 0.810387928 - 0.002182070
122 H7 Ryd(2S) 0.000726840 - 0.721406897
123 H7 Ryd(3S) 0.000106266 - 2.015741112
124 H7 Ryd(2p) 0.000107814 - 1.891651749
125 H7 Ryd(2p) 0.000234435 - 2.096600806
126 H7 Ryd(2p) 0.000403899 - 2.438012764
127 H8 Val(1S) 0.875814794 - -0.045369626
128 H8 Ryd(2S) 0.001474710 - 0.714284722
129 H8 Ryd(3S) 0.000066830 - 2.043731304
130 H8 Ryd(2p) 0.000851526 - 2.623301495
131 H8 Ryd(2p) 0.000213103 - 2.226327202
132 H8 Ryd(2p) 0.000063790 - 1.669786129

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(O2) 1s(20.83%)p3.79(78.94%)d0.01(0.23%) 0.627247307 - -0.099433561
2 BD(1)O2(C1) 2s(28.43%)p2.51(71.49%)d0.00(0.08%) 1.385876398 - -0.496758770
3 BD(1)C1(H5) 1s(25.97%)p2.85(73.97%)d0.00(0.06%) 1.189745440 - -0.168371630
4 BD(1)H5(C1) 5s(99.95%)p0.00(0.05%) 0.812089957 - 0.002209924
5 BD(1)C1(H6) 1s(26.69%)p2.74(73.25%)d0.00(0.06%) 1.196373834 - -0.174695192
6 BD(1)H6(C1) 6s(99.95%)p0.00(0.05%) 0.810817883 - 0.004101356
7 BD(1)C1(H7) 1s(26.69%)p2.74(73.25%)d0.00(0.06%) 1.196373834 - -0.174695192
8 BD(1)H7(C1) 7s(99.95%)p0.00(0.05%) 0.810817883 - 0.004101356
9 BD(1)O2(C3) 2s(32.02%)p2.12(67.89%)d0.00(0.09%) 1.404516633 - -0.518482164
10 BD(1)C3(O2) 3s(29.51%)p2.38(70.25%)d0.01(0.24%) 0.686965098 - -0.054481861
11 BD(1)C3(O4) 3s(36.13%)p1.76(63.75%)d0.00(0.12%) 0.707325708 - 0.016862697
12 BD(1)O4(C3) 4s(40.26%)p1.47(59.13%)d0.02(0.61%) 1.305193936 - -0.501379376
13 BD(2)C3(O4) 3s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.739988623 - -0.146351602
14 BD(2)O4(C3) 4s(0.00%)p1.00(99.61%)d0.00(0.39%) 1.455169640 - -0.271804376
15 BD(1)C3(H8) 3s(34.89%)p1.86(65.04%)d0.00(0.07%) 1.165927743 - -0.194619102
16 BD(1)H8(C3) 8s(99.92%)p0.00(0.08%) 0.876535833 - -0.040206572
17 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999250585 - -10.112261989
18 CR(1)O2 s(100.00%) 1.999759498 - -18.993790610
19 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999584680 - -10.196861064
20 CR(1)O4 s(100.00%)p0.00(0.00%) 1.999748304 - -18.867632292
21 LP(1)O2 s(39.63%)p1.52(60.30%)d0.00(0.07%) 1.966081065 - -0.590588263
22 LP(2)O2 s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.782937803 - -0.344508546
23 LP(1)O4 s(59.77%)p0.67(40.14%)d0.00(0.09%) 1.985425193 - -0.719599593
24 LP(2)O4 s(0.02%)p99.99(99.65%)d17.20(0.33%) 1.841075857 - -0.281021407
25 RY*(1)C1 s(19.19%)p3.23(62.00%)d0.98(18.81%) 0.004033223 - 0.891955217
26 RY*(2)C1 s(4.62%)p20.35(93.94%)d0.31(1.44%) 0.001729897 - 0.945259899
27 RY*(3)C1 s(0.00%)p1.00(20.28%)d3.93(79.72%) 0.001419362 - 1.431247690
28 RY*(4)C1 s(1.85%)p24.33(44.95%)d28.79(53.20%) 0.000652380 - 1.230851874
29 RY*(5)C1 s(48.07%)p0.68(32.90%)d0.40(19.02%) 0.000428297 - 0.937545359
30 RY*(6)C1 s(0.00%)p1.00(37.75%)d1.65(62.25%) 0.000081410 - 1.726960730
31 RY*(7)C1 s(74.28%)p0.06(4.70%)d0.28(21.02%) 0.000003797 - 1.129454447
32 RY*(8)C1 s(0.31%)p99.99(77.81%)d69.64(21.88%) 0.000002791 - 0.934255148
33 RY*(9)C1 s(1.41%)p69.62(97.98%)d0.44(0.62%) 0.000001527 - 2.546702548
34 RY*(10)C1 s(99.85%)p0.00(0.13%)d0.00(0.02%) 0.000000557 - 23.305724635
35 RY*(11)C1 s(0.00%)p1.00(99.80%)d0.00(0.20%) 0.000000000 - 0.540047442
36 RY*(12)C1 s(0.00%)p1.00(96.38%)d0.04(3.62%) -0.000000000 - 2.766385715
37 RY*(13)C1 s(36.83%)p0.54(19.97%)d1.17(43.20%) 0.000001439 - 1.437458992
38 RY*(14)C1 s(0.79%)p1.36(1.07%)d99.99(98.13%) 0.000002598 - 2.817662530
39 RY*(15)C1 s(6.97%)p10.20(71.12%)d3.14(21.91%) 0.000007762 - 1.068506085
40 RY*(16)C1 s(0.00%)p1.00(24.59%)d3.07(75.41%) 0.000000000 - 1.916978518
41 RY*(17)C1 s(0.00%)p1.00(14.59%)d5.85(85.41%) -0.000000000 - 2.224894892
42 RY*(18)C1 s(0.00%)p1.00(6.67%)d13.98(93.33%) -0.000000000 - 2.434823851
43 RY*(19)C1 s(4.12%)p21.94(90.46%)d1.31(5.42%) 0.000002398 - 2.298282177
44 RY*(20)C1 s(0.70%)p2.33(1.63%)d99.99(97.67%) 0.000003953 - 2.699918819
45 RY*(21)C1 s(0.48%)p1.46(0.69%)d99.99(98.83%) 0.000004854 - 2.499982728
46 RY*(22)C1 s(0.34%)p3.41(1.16%)d99.99(98.50%) 0.000000727 - 2.593716985
47 RY*(1)O2 s(0.00%)p1.00(94.39%)d0.06(5.61%) 0.002540356 - 0.620410504
48 RY*(2)O2 s(14.08%)p5.41(76.20%)d0.69(9.71%) 0.002192003 - 0.769028790
49 RY*(3)O2 s(44.15%)p1.09(48.11%)d0.18(7.74%) 0.000732947 - 1.911747755
50 RY*(4)O2 s(21.23%)p2.80(59.48%)d0.91(19.29%) 0.000364346 - 1.710074197
51 RY*(5)O2 s(21.93%)p2.69(59.02%)d0.87(19.05%) 0.000200796 - 1.379047764
52 RY*(6)O2 s(24.14%)p2.36(57.04%)d0.78(18.83%) 0.000113646 - 1.745559606
53 RY*(7)O2 s(0.00%)p1.00(0.91%)d99.99(99.09%) 0.000115693 - 3.622052334
54 RY*(8)O2 s(35.40%)p1.80(63.58%)d0.03(1.02%) 0.000009494 - 0.848362777
55 RY*(9)O2 s(9.46%)p9.46(89.48%)d0.11(1.06%) 0.000003973 - 4.518246316
56 RY*(10)O2 s(17.45%)p0.61(10.72%)d4.12(71.83%) 0.000012706 - 2.395241407
57 RY*(11)O2 s(2.86%)p1.16(3.31%)d32.80(93.83%) 0.000010805 - 2.083108506
58 RY*(12)O2 s(0.00%)p1.00(99.60%)d0.00(0.40%) 0.000000000 - 4.906924326
59 RY*(13)O2 s(99.75%)p0.00(0.09%)d0.00(0.16%) 0.000000021 - 49.561829807
60 RY*(14)O2 s(3.83%)p0.55(2.12%)d24.57(94.05%) 0.000000378 - 6.817054318
61 RY*(15)O2 s(3.32%)p27.74(92.12%)d1.37(4.56%) 0.000000916 - 4.632346862
62 RY*(16)O2 s(0.00%)p1.00(0.64%)d99.99(99.36%) 0.000000000 - 4.793043247
63 RY*(17)O2 s(0.00%)p1.00(4.57%)d20.87(95.43%) 0.000000000 - 2.203732174
64 RY*(18)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 6.680889257
65 RY*(19)O2 s(0.26%)p99.99(33.10%)d99.99(66.64%) 0.000004804 - 1.760951755
66 RY*(20)O2 s(1.99%)p2.92(5.81%)d46.34(92.20%) 0.000000843 - 6.638606601
67 RY*(21)O2 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000000 - 0.749522083
68 RY*(22)O2 s(0.09%)p1.58(0.14%)d99.99(99.77%) 0.000000039 - 6.876236102
69 RY*(1)C3 s(4.06%)p22.81(92.58%)d0.83(3.36%) 0.016095413 - 1.087138439
70 RY*(2)C3 s(45.08%)p0.45(20.48%)d0.76(34.44%) 0.006672437 - 1.635867732
71 RY*(3)C3 s(0.00%)p1.00(7.15%)d12.99(92.85%) 0.003197274 - 1.954685556
72 RY*(4)C3 s(1.13%)p47.01(52.93%)d40.81(45.95%) 0.002925220 - 2.020047188
73 RY*(5)C3 s(44.75%)p0.60(27.03%)d0.63(28.22%) 0.000569816 - 2.632246480
74 RY*(6)C3 s(0.00%)p1.00(49.03%)d1.04(50.97%) 0.000298810 - 0.849471416
75 RY*(7)C3 s(19.88%)p3.65(72.49%)d0.38(7.62%) 0.000296641 - 1.538003676
76 RY*(8)C3 s(12.06%)p6.18(74.53%)d1.11(13.41%) 0.000034029 - 1.853209201
77 RY*(9)C3 s(3.51%)p27.39(96.18%)d0.09(0.31%) 0.000007453 - 2.104490608
78 RY*(10)C3 s(0.00%)p1.00(50.05%)d1.00(49.95%) 0.000000000 - 1.192697697
79 RY*(11)C3 s(0.00%)p1.00(83.51%)d0.20(16.49%) -0.000000000 - 0.795121347
80 RY*(12)C3 s(0.00%)p1.00(97.18%)d0.03(2.82%) 0.000000000 - 2.431569255
81 RY*(13)C3 s(22.39%)p2.57(57.54%)d0.90(20.07%) 0.000002091 - 4.281772902
82 RY*(14)C3 s(1.08%)p2.86(3.10%)d88.46(95.82%) 0.000000837 - 2.651548549
83 RY*(15)C3 s(64.52%)p0.47(30.61%)d0.08(4.88%) 0.000001218 - 1.076572983
84 RY*(16)C3 s(0.00%)p1.00(10.89%)d8.18(89.11%) -0.000000000 - 2.778645259
85 RY*(17)C3 s(72.95%)p0.26(18.84%)d0.11(8.21%) 0.000001625 - 17.460628896
86 RY*(18)C3 s(0.00%)p1.00(2.36%)d41.29(97.64%) -0.000000000 - 2.495879673
87 RY*(19)C3 s(2.35%)p10.61(24.89%)d31.00(72.76%) 0.000009629 - 2.650390042
88 RY*(20)C3 s(0.35%)p2.36(0.84%)d99.99(98.81%) 0.000002751 - 2.952559801
89 RY*(21)C3 s(4.33%)p1.04(4.49%)d21.04(91.17%) 0.000003285 - 2.465834247
90 RY*(22)C3 s(1.02%)p23.87(24.42%)d72.89(74.56%) 0.000002771 - 2.445488208
91 RY*(1)O4 s(22.53%)p3.06(68.92%)d0.38(8.55%) 0.002992753 - 1.402095915
92 RY*(2)O4 s(0.00%)p1.00(84.19%)d0.19(15.81%) 0.001023435 - 1.019625479
93 RY*(3)O4 s(32.62%)p1.26(41.14%)d0.80(26.23%) 0.000672741 - 2.203456263
94 RY*(4)O4 s(70.58%)p0.16(11.02%)d0.26(18.40%) 0.000501028 - 0.903892563
95 RY*(5)O4 s(5.23%)p9.71(50.74%)d8.43(44.04%) 0.000118446 - 1.515863473
96 RY*(6)O4 s(0.00%)p1.00(18.42%)d4.43(81.58%) 0.000080678 - 1.461703535
97 RY*(7)O4 s(10.49%)p5.35(56.09%)d3.19(33.43%) 0.000059663 - 1.734991093
98 RY*(8)O4 s(1.39%)p49.12(68.48%)d21.61(30.13%) 0.000022142 - 1.927893246
99 RY*(9)O4 s(10.12%)p0.58(5.88%)d8.30(84.00%) 0.000020601 - 1.877825914
100 RY*(10)O4 s(13.44%)p5.70(76.63%)d0.74(9.93%) 0.000000014 - 1.899986688
101 RY*(11)O4 s(0.00%)p1.00(97.42%)d0.03(2.58%) -0.000000000 - 4.144887893
102 RY*(12)O4 s(0.00%)p1.00(89.66%)d0.12(10.34%) -0.000000000 - 1.716867401
103 RY*(13)O4 s(26.48%)p1.31(34.64%)d1.47(38.88%) 0.000003282 - 1.156927986
104 RY*(14)O4 s(0.28%)p6.81(1.91%)d99.99(97.81%) 0.000000171 - 6.083212736
105 RY*(15)O4 s(99.91%)p0.00(0.03%)d0.00(0.05%) 0.000000007 - 49.598462258
106 RY*(16)O4 s(0.00%)p1.00(0.61%)d99.99(99.39%) -0.000000000 - 6.555284451
107 RY*(17)O4 s(0.00%)p1.00(6.75%)d13.81(93.25%) 0.000000000 - 1.446158205
108 RY*(18)O4 s(0.00%)p1.00(3.35%)d28.90(96.65%) 0.000000000 - 6.556158361
109 RY*(19)O4 s(3.14%)p29.99(94.08%)d0.89(2.78%) 0.000000066 - 3.978732906
110 RY*(20)O4 s(0.08%)p18.53(1.53%)d99.99(98.38%) 0.000000098 - 6.715775887
111 RY*(21)O4 s(3.10%)p28.83(89.32%)d2.45(7.58%) 0.000000598 - 4.363774700
112 RY*(22)O4 s(0.56%)p1.17(0.66%)d99.99(98.78%) 0.000000047 - 6.617886553
113 RY*(1)H5 s(90.55%)p0.10(9.45%) 0.000291598 - 0.865686266
114 RY*(2)H5 s(50.79%)p0.97(49.21%) 0.000124818 - 2.217580301
115 RY*(3)H5 s(0.00%)p1.00(100.00%) 0.000091909 - 1.782416700
116 RY*(4)H5 s(55.35%)p0.81(44.65%) 0.000080017 - 1.670054700
117 RY*(5)H5 s(3.36%)p28.80(96.64%) 0.000037596 - 2.501796097
118 RY*(1)H6 s(97.00%)p0.03(3.00%) 0.000748576 - 0.760141568
119 RY*(2)H6 s(29.84%)p2.35(70.16%) 0.000181062 - 1.893986293
120 RY*(3)H6 s(8.21%)p11.19(91.79%) 0.000127902 - 2.063232770
121 RY*(4)H6 s(63.37%)p0.58(36.63%) 0.000071174 - 1.928038543
122 RY*(5)H6 s(1.64%)p59.99(98.36%) 0.000020586 - 2.516094868
123 RY*(1)H7 s(97.00%)p0.03(3.00%) 0.000748576 - 0.760141568
124 RY*(2)H7 s(29.84%)p2.35(70.16%) 0.000181062 - 1.893986293
125 RY*(3)H7 s(8.21%)p11.19(91.79%) 0.000127902 - 2.063232770
126 RY*(4)H7 s(63.37%)p0.58(36.63%) 0.000071174 - 1.928038543
127 RY*(5)H7 s(1.64%)p59.99(98.36%) 0.000020586 - 2.516094868
128 RY*(1)H8 s(91.28%)p0.10(8.72%) 0.001662147 - 0.834632772
129 RY*(2)H8 s(17.97%)p4.57(82.03%) 0.000148829 - 2.483250852
130 RY*(3)H8 s(60.76%)p0.65(39.24%) 0.000067102 - 2.371960390
131 RY*(4)H8 s(0.00%)p1.00(100.00%) 0.000063790 - 1.669786129
132 RY*(5)H8 s(30.07%)p2.33(69.93%) 0.000007052 - 1.912637656

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-O2 1, 2 1.992399678 - -0.832815666
2 BD(1)C1-H5 3, 4 1.993068759 - -0.543639302
3 BD(1)C1-H6 5, 6 1.994495305 - -0.543411507
4 BD(1)C1-H7 7, 8 1.994495305 - -0.543411507
5 BD(1)O2-C3 9, 10 1.994957360 - -0.939202062
6 BD(1)C3-O4 11, 12 1.998677066 - -1.105196081
7 BD(2)C3-O4 13, 14 1.998157775 - -0.404066126
8 BD(1)C3-H8 15, 16 1.980357848 - -0.572430309
9 CR(1)C1 17 1.999250585 - -10.112261989
10 CR(1)O2 18 1.999759498 - -18.993790610
11 CR(1)C3 19 1.999584680 - -10.196861064
12 CR(1)O4 20 1.999748304 - -18.867632292
13 LP(1)O2 21 1.966081064 - -0.590588263
14 LP(2)O2 22 1.782937803 - -0.344508546
15 LP(1)O4 23 1.985425193 - -0.719599593
16 LP(2)O4 24 1.841075857 - -0.281021407
17 RY*(1)C1 25 0.004033223 - 0.891955217
18 RY*(2)C1 26 0.001729897 - 0.945259899
19 RY*(3)C1 27 0.001419362 - 1.431247690
20 RY*(4)C1 28 0.000652380 - 1.230851874
21 RY*(5)C1 29 0.000428297 - 0.937545359
22 RY*(6)C1 30 0.000081410 - 1.726960730
23 RY*(7)C1 31 0.000003797 - 1.129454447
24 RY*(8)C1 32 0.000002791 - 0.934255148
25 RY*(9)C1 33 0.000001527 - 2.546702548
26 RY*(10)C1 34 0.000000557 - 23.305724635
27 RY*(11)C1 35 -0.000000000 - 0.540047442
28 RY*(12)C1 36 -0.000000000 - 2.766385715
29 RY*(13)C1 37 0.000001439 - 1.437458992
30 RY*(14)C1 38 0.000002598 - 2.817662530
31 RY*(15)C1 39 0.000007762 - 1.068506085
32 RY*(16)C1 40 0.000000000 - 1.916978518
33 RY*(17)C1 41 -0.000000000 - 2.224894892
34 RY*(18)C1 42 -0.000000000 - 2.434823851
35 RY*(19)C1 43 0.000002398 - 2.298282177
36 RY*(20)C1 44 0.000003953 - 2.699918819
37 RY*(21)C1 45 0.000004854 - 2.499982728
38 RY*(22)C1 46 0.000000727 - 2.593716985
39 RY*(1)O2 47 0.002540356 - 0.620410504
40 RY*(2)O2 48 0.002192003 - 0.769028790
41 RY*(3)O2 49 0.000732947 - 1.911747755
42 RY*(4)O2 50 0.000364346 - 1.710074197
43 RY*(5)O2 51 0.000200796 - 1.379047764
44 RY*(6)O2 52 0.000113646 - 1.745559606
45 RY*(7)O2 53 0.000115693 - 3.622052334
46 RY*(8)O2 54 0.000009494 - 0.848362777
47 RY*(9)O2 55 0.000003973 - 4.518246316
48 RY*(10)O2 56 0.000012706 - 2.395241407
49 RY*(11)O2 57 0.000010805 - 2.083108506
50 RY*(12)O2 58 0.000000000 - 4.906924326
51 RY*(13)O2 59 0.000000021 - 49.561829807
52 RY*(14)O2 60 0.000000378 - 6.817054318
53 RY*(15)O2 61 0.000000916 - 4.632346862
54 RY*(16)O2 62 0.000000000 - 4.793043247
55 RY*(17)O2 63 0.000000000 - 2.203732174
56 RY*(18)O2 64 -0.000000000 - 6.680889257
57 RY*(19)O2 65 0.000004804 - 1.760951755
58 RY*(20)O2 66 0.000000843 - 6.638606601
59 RY*(21)O2 67 0.000000000 - 0.749522083
60 RY*(22)O2 68 0.000000039 - 6.876236102
61 RY*(1)C3 69 0.016095413 - 1.087138439
62 RY*(2)C3 70 0.006672437 - 1.635867732
63 RY*(3)C3 71 0.003197274 - 1.954685556
64 RY*(4)C3 72 0.002925220 - 2.020047188
65 RY*(5)C3 73 0.000569816 - 2.632246480
66 RY*(6)C3 74 0.000298810 - 0.849471416
67 RY*(7)C3 75 0.000296641 - 1.538003676
68 RY*(8)C3 76 0.000034029 - 1.853209201
69 RY*(9)C3 77 0.000007453 - 2.104490608
70 RY*(10)C3 78 0.000000000 - 1.192697697
71 RY*(11)C3 79 -0.000000000 - 0.795121347
72 RY*(12)C3 80 0.000000000 - 2.431569255
73 RY*(13)C3 81 0.000002091 - 4.281772902
74 RY*(14)C3 82 0.000000837 - 2.651548549
75 RY*(15)C3 83 0.000001218 - 1.076572983
76 RY*(16)C3 84 -0.000000000 - 2.778645259
77 RY*(17)C3 85 0.000001625 - 17.460628896
78 RY*(18)C3 86 -0.000000000 - 2.495879673
79 RY*(19)C3 87 0.000009629 - 2.650390042
80 RY*(20)C3 88 0.000002751 - 2.952559801
81 RY*(21)C3 89 0.000003285 - 2.465834247
82 RY*(22)C3 90 0.000002771 - 2.445488208
83 RY*(1)O4 91 0.002992753 - 1.402095915
84 RY*(2)O4 92 0.001023435 - 1.019625479
85 RY*(3)O4 93 0.000672741 - 2.203456263
86 RY*(4)O4 94 0.000501028 - 0.903892563
87 RY*(5)O4 95 0.000118446 - 1.515863473
88 RY*(6)O4 96 0.000080678 - 1.461703535
89 RY*(7)O4 97 0.000059663 - 1.734991093
90 RY*(8)O4 98 0.000022142 - 1.927893246
91 RY*(9)O4 99 0.000020601 - 1.877825914
92 RY*(10)O4 100 0.000000014 - 1.899986688
93 RY*(11)O4 101 -0.000000000 - 4.144887893
94 RY*(12)O4 102 -0.000000000 - 1.716867401
95 RY*(13)O4 103 0.000003282 - 1.156927986
96 RY*(14)O4 104 0.000000171 - 6.083212736
97 RY*(15)O4 105 0.000000007 - 49.598462258
98 RY*(16)O4 106 -0.000000000 - 6.555284451
99 RY*(17)O4 107 0.000000000 - 1.446158205
100 RY*(18)O4 108 0.000000000 - 6.556158361
101 RY*(19)O4 109 0.000000066 - 3.978732906
102 RY*(20)O4 110 0.000000098 - 6.715775887
103 RY*(21)O4 111 0.000000598 - 4.363774700
104 RY*(22)O4 112 0.000000047 - 6.617886553
105 RY*(1)H5 113 0.000291598 - 0.865686266
106 RY*(2)H5 114 0.000124818 - 2.217580301
107 RY*(3)H5 115 0.000091909 - 1.782416700
108 RY*(4)H5 116 0.000080017 - 1.670054700
109 RY*(5)H5 117 0.000037596 - 2.501796097
110 RY*(1)H6 118 0.000748576 - 0.760141568
111 RY*(2)H6 119 0.000181062 - 1.893986293
112 RY*(3)H6 120 0.000127902 - 2.063232770
113 RY*(4)H6 121 0.000071174 - 1.928038543
114 RY*(5)H6 122 0.000020586 - 2.516094868
115 RY*(1)H7 123 0.000748576 - 0.760141568
116 RY*(2)H7 124 0.000181062 - 1.893986293
117 RY*(3)H7 125 0.000127902 - 2.063232770
118 RY*(4)H7 126 0.000071174 - 1.928038543
119 RY*(5)H7 127 0.000020586 - 2.516094868
120 RY*(1)H8 128 0.001662147 - 0.834632772
121 RY*(2)H8 129 0.000148829 - 2.483250852
122 RY*(3)H8 130 0.000067102 - 2.371960390
123 RY*(4)H8 131 0.000063790 - 1.669786129
124 RY*(5)H8 132 0.000007052 - 1.912637656
125 BD*(1)C1-O2 0.020724027 - 0.236623336
126 BD*(1)C1-H5 0.008766637 - 0.377477595
127 BD*(1)C1-H6 0.012696412 - 0.372817672
128 BD*(1)C1-H7 0.012696412 - 0.372817672
129 BD*(1)O2-C3 0.096524371 - 0.366238037
130 BD*(1)C3-O4 0.013842577 - 0.620679402
131 BD*(2)C3-O4 0.197000488 - -0.014089852
132 BD*(1)C3-H8 0.062105727 - 0.337604635

Quote

IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON