WebMO Job Summary

385095: C3H5O(-1) acetone enolate 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 C3H5O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -192.62460836 Hartree
Dipole Moment 3.2656 Debye
Server class (386678)
CPU time 99.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.4639891 0.34904110563
b 9.4006060 0.31357046347
c 5.1084165 0.17039843277

Partial Charges

Atom Symbol Charge
1 C -0.333975  
2 C 0.230570  
3 C -0.475267  
4 H 0.015317  
5 H 0.030258  
6 O -0.689762  
7 H 0.080038  
8 H 0.080038  
9 H 0.062783  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -18.85081
2 - 2 - -10.01544
3 - 2 - -9.98543
4 - 2 - -9.92949
5 - 2 - -0.76918
6 - 2 - -0.5511
7 - 2 - -0.48142
8 - 2 - -0.31224
9 - 2 - -0.24748
10 - 2 - -0.2417
11 - 2 - -0.2397
12 - 2 - -0.1826
13 - 2 - -0.15835
14 - 2 - -0.1279
15 - 2 - -0.02195
16 - 2 - 0.01182
17 - 0 - 0.13786
18 - 0 - 0.15991
19 - 0 - 0.18076
20 - 0 - 0.18255
21 - 0 - 0.19226
22 - 0 - 0.20315
23 - 0 - 0.21491
24 - 0 - 0.24254
25 - 0 - 0.24867
26 - 0 - 0.26085
27 - 0 - 0.26264
28 - 0 - 0.26699
29 - 0 - 0.28626
30 - 0 - 0.33697
31 - 0 - 0.34197
32 - 0 - 0.35708
33 - 0 - 0.38109
34 - 0 - 0.39119
35 - 0 - 0.41879
36 - 0 - 0.43354
37 - 0 - 0.4502
38 - 0 - 0.47193
39 - 0 - 0.50415
40 - 0 - 0.54338
41 - 0 - 0.57289
42 - 0 - 0.591
43 - 0 - 0.60676
44 - 0 - 0.65158
45 - 0 - 0.67806
46 - 0 - 0.72169
47 - 0 - 0.72973
48 - 0 - 0.74588
49 - 0 - 0.78039
50 - 0 - 0.78381
51 - 0 - 0.80278
52 - 0 - 0.82361
53 - 0 - 0.83663
54 - 0 - 0.87323
55 - 0 - 0.88561
56 - 0 - 0.89236
57 - 0 - 0.94341
58 - 0 - 0.97488
59 - 0 - 0.9954
60 - 0 - 1.02476
61 - 0 - 1.0567
62 - 0 - 1.08897
63 - 0 - 1.20803
64 - 0 - 1.23445
65 - 0 - 1.27428
66 - 0 - 1.28354
67 - 0 - 1.31187
68 - 0 - 1.34861
69 - 0 - 1.351
70 - 0 - 1.41447
71 - 0 - 1.44074
72 - 0 - 1.45079
73 - 0 - 1.49095
74 - 0 - 1.56899
75 - 0 - 1.63075
76 - 0 - 1.66416
77 - 0 - 1.69557
78 - 0 - 1.86246
79 - 0 - 1.90057
80 - 0 - 1.91489
81 - 0 - 1.95822
82 - 0 - 1.97644
83 - 0 - 2.02193
84 - 0 - 2.02938
85 - 0 - 2.09716
86 - 0 - 2.21204
87 - 0 - 2.31796
88 - 0 - 2.3263
89 - 0 - 2.41359
90 - 0 - 2.42042
91 - 0 - 2.4935
92 - 0 - 2.50061
93 - 0 - 2.51016
94 - 0 - 2.54977
95 - 0 - 2.63406
96 - 0 - 2.69859
97 - 0 - 2.78152
98 - 0 - 2.80751
99 - 0 - 2.83788
100 - 0 - 2.96314
101 - 0 - 3.00416
102 - 0 - 3.02953
103 - 0 - 3.07677
104 - 0 - 3.1181
105 - 0 - 3.31878
106 - 0 - 3.35749
107 - 0 - 3.39106
108 - 0 - 3.40887
109 - 0 - 3.4245
110 - 0 - 3.5183
111 - 0 - 3.52511
112 - 0 - 3.58384
113 - 0 - 3.59796
114 - 0 - 3.64919
115 - 0 - 3.6946
116 - 0 - 3.78498
117 - 0 - 3.82556
118 - 0 - 3.84441
119 - 0 - 3.8902
120 - 0 - 3.99583
121 - 0 - 4.12875
122 - 0 - 4.35317
123 - 0 - 4.38002
124 - 0 - 4.43477
125 - 0 - 4.47981
126 - 0 - 4.95061
127 - 0 - 5.30443
128 - 0 - 5.478
129 - 0 - 6.16444
130 - 0 - 7.05874
131 - 0 - 7.09737
132 - 0 - 7.28364
133 - 0 - 7.47337
134 - 0 - 7.47733
135 - 0 - 24.07307
136 - 0 - 24.15338
137 - 0 - 24.33682
138 - 0 - 50.26507
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.63855  
2 C 0.38237  
3 C -0.77406  
4 H 0.15545  
5 H 0.16749  
6 O -0.81980  
7 H 0.17969  
8 H 0.17969  
9 H 0.16772  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999302063 - -9.847204415
2 C1 Val(2S) 1.114813011 - -0.078709347
3 C1 Ryd(4S) 0.000920320 - 1.110806321
4 C1 Ryd(3S) 0.000369872 - 0.898317969
5 C1 Ryd(5S) 0.000001660 - 23.446392183
6 C1 Val(2p) 1.182301076 - 0.090609185
7 C1 Ryd(4p) 0.004561681 - 0.625693218
8 C1 Ryd(3p) 0.000289110 - 0.583079577
9 C1 Ryd(5p) 0.000050006 - 3.218640545
10 C1 Val(2p) 1.137048710 - 0.081352659
11 C1 Ryd(3p) 0.002298513 - 0.570064856
12 C1 Ryd(4p) 0.000562745 - 0.651546699
13 C1 Ryd(5p) 0.000068143 - 3.104759290
14 C1 Val(2p) 1.188622180 - 0.084252411
15 C1 Ryd(4p) 0.001487541 - 0.559985775
16 C1 Ryd(3p) 0.000011641 - 0.542320555
17 C1 Ryd(5p) 0.000039225 - 3.206863027
18 C1 Ryd(3d) 0.001432584 - 1.923998995
19 C1 Ryd(4d) 0.000064369 - 3.292687897
20 C1 Ryd(3d) 0.001440732 - 1.860142393
21 C1 Ryd(4d) 0.000102220 - 3.231236334
22 C1 Ryd(3d) 0.000630607 - 1.547786118
23 C1 Ryd(4d) 0.000036513 - 2.932555222
24 C1 Ryd(3d) 0.001023933 - 1.860913959
25 C1 Ryd(4d) 0.000064036 - 3.196211799
26 C1 Ryd(3d) 0.000893592 - 1.863998806
27 C1 Ryd(4d) 0.000109524 - 3.267704221
28 C2 Cor(1S) 1.999159891 - -9.887164790
29 C2 Val(2S) 0.840655076 - 0.081916202
30 C2 Ryd(3S) 0.002945258 - 1.009268392
31 C2 Ryd(4S) 0.000142563 - 2.538571220
32 C2 Ryd(5S) 0.000012752 - 21.203806673
33 C2 Val(2p) 0.966921157 - 0.179719649
34 C2 Ryd(4p) 0.011987637 - 1.189096451
35 C2 Ryd(3p) 0.000907952 - 0.665211476
36 C2 Ryd(5p) 0.000121056 - 2.864677090
37 C2 Val(2p) 0.890280462 - 0.181016432
38 C2 Ryd(4p) 0.011520702 - 1.230030925
39 C2 Ryd(3p) 0.001522070 - 0.644732450
40 C2 Ryd(5p) 0.000096648 - 2.840467666
41 C2 Val(2p) 0.883071468 - 0.118773008
42 C2 Ryd(4p) 0.002631159 - 0.827359925
43 C2 Ryd(3p) 0.000357072 - 0.637204018
44 C2 Ryd(5p) 0.000245128 - 2.648389656
45 C2 Ryd(4d) 0.000998766 - 3.624750109
46 C2 Ryd(3d) 0.000048344 - 3.025134400
47 C2 Ryd(4d) 0.001376757 - 3.167315144
48 C2 Ryd(3d) 0.000020935 - 2.393492550
49 C2 Ryd(4d) 0.000482496 - 3.175472728
50 C2 Ryd(3d) 0.000024707 - 2.239948974
51 C2 Ryd(4d) 0.001778191 - 3.586699962
52 C2 Ryd(3d) 0.000056331 - 3.204376141
53 C2 Ryd(4d) 0.000224079 - 3.331363002
54 C2 Ryd(3d) 0.000045158 - 2.389776564
55 C3 Cor(1S) 1.999147376 - -9.796321529
56 C3 Val(2S) 1.046648115 - 0.004842060
57 C3 Ryd(4S) 0.000481989 - 1.015353333
58 C3 Ryd(3S) 0.000099674 - 0.799218286
59 C3 Ryd(5S) 0.000009404 - 23.404728963
60 C3 Val(2p) 1.098959948 - 0.139153776
61 C3 Ryd(3p) 0.007529368 - 0.546709527
62 C3 Ryd(4p) 0.000394203 - 1.010962947
63 C3 Ryd(5p) 0.000091433 - 3.384838821
64 C3 Val(2p) 1.155855699 - 0.173181701
65 C3 Ryd(3p) 0.004768483 - 0.787975676
66 C3 Ryd(4p) 0.000381457 - 0.791838989
67 C3 Ryd(5p) 0.000077345 - 3.381775587
68 C3 Val(2p) 1.436381342 - 0.077370773
69 C3 Ryd(3p) 0.017788714 - 0.412813364
70 C3 Ryd(4p) 0.000024579 - 0.714392550
71 C3 Ryd(5p) 0.000007168 - 2.910149830
72 C3 Ryd(3d) 0.001037638 - 1.990514536
73 C3 Ryd(4d) 0.000225550 - 3.362354563
74 C3 Ryd(3d) 0.000422278 - 1.606766068
75 C3 Ryd(4d) 0.000006590 - 3.075188597
76 C3 Ryd(3d) 0.000475999 - 1.427412303
77 C3 Ryd(4d) 0.000133213 - 2.946454823
78 C3 Ryd(3d) 0.001689740 - 2.054932261
79 C3 Ryd(4d) 0.000093092 - 3.367363693
80 C3 Ryd(3d) 0.001273816 - 1.828855899
81 C3 Ryd(4d) 0.000052506 - 3.224680870
82 H4 Val(1S) 0.842785075 - 0.231505937
83 H4 Ryd(2S) 0.000937994 - 0.737221057
84 H4 Ryd(3S) 0.000132209 - 2.376941002
85 H4 Ryd(2p) 0.000177936 - 2.697338501
86 H4 Ryd(2p) 0.000242141 - 2.703552947
87 H4 Ryd(2p) 0.000271233 - 2.000931136
88 H5 Val(1S) 0.829723089 - 0.245277175
89 H5 Ryd(2S) 0.001837863 - 0.967021257
90 H5 Ryd(3S) 0.000139047 - 2.141992596
91 H5 Ryd(2p) 0.000071868 - 2.487329168
92 H5 Ryd(2p) 0.000371683 - 2.923557168
93 H5 Ryd(2p) 0.000371136 - 2.004288778
94 O6 Cor(1S) 1.999786415 - -18.607402008
95 O6 Val(2S) 1.707354782 - -0.631779920
96 O6 Ryd(3S) 0.000439076 - 1.210558342
97 O6 Ryd(4S) 0.000084496 - 1.645508619
98 O6 Ryd(5S) 0.000000166 - 49.906687788
99 O6 Val(2p) 1.698953121 - -0.033303577
100 O6 Ryd(3p) 0.003795762 - 0.598645042
101 O6 Ryd(4p) 0.000096750 - 1.651365095
102 O6 Ryd(5p) 0.000033851 - 5.545681902
103 O6 Val(2p) 1.739250430 - -0.030728470
104 O6 Ryd(3p) 0.004626361 - 0.608054355
105 O6 Ryd(4p) 0.000104793 - 1.556503957
106 O6 Ryd(5p) 0.000032117 - 5.482195538
107 O6 Val(2p) 1.646279154 - -0.013030362
108 O6 Ryd(3p) 0.003290424 - 0.579346762
109 O6 Ryd(4p) 0.000103765 - 1.262036552
110 O6 Ryd(5p) 0.000001532 - 5.240685875
111 O6 Ryd(3d) 0.005096046 - 2.169437411
112 O6 Ryd(4d) 0.000018562 - 7.211268928
113 O6 Ryd(3d) 0.001915297 - 1.801436641
114 O6 Ryd(4d) 0.000011851 - 7.070881058
115 O6 Ryd(3d) 0.002287175 - 1.786898427
116 O6 Ryd(4d) 0.000038118 - 7.056587227
117 O6 Ryd(3d) 0.004446442 - 2.025631387
118 O6 Ryd(4d) 0.000070927 - 7.222145554
119 O6 Ryd(3d) 0.001675183 - 1.947495091
120 O6 Ryd(4d) 0.000006608 - 7.112895236
121 H7 Val(1S) 0.817507441 - 0.192867275
122 H7 Ryd(2S) 0.002167592 - 0.825612719
123 H7 Ryd(3S) 0.000130516 - 2.275009536
124 H7 Ryd(2p) 0.000168810 - 2.381655740
125 H7 Ryd(2p) 0.000134353 - 2.171652147
126 H7 Ryd(2p) 0.000204334 - 2.643327560
127 H8 Val(1S) 0.817507441 - 0.192867275
128 H8 Ryd(2S) 0.002167592 - 0.825612719
129 H8 Ryd(3S) 0.000130516 - 2.275009536
130 H8 Ryd(2p) 0.000168810 - 2.381655740
131 H8 Ryd(2p) 0.000134353 - 2.171652147
132 H8 Ryd(2p) 0.000204334 - 2.643327560
133 H9 Val(1S) 0.829743585 - 0.189079334
134 H9 Ryd(2S) 0.001960395 - 0.722289343
135 H9 Ryd(3S) 0.000080038 - 2.346020647
136 H9 Ryd(2p) 0.000200224 - 2.597307386
137 H9 Ryd(2p) 0.000197584 - 2.583114291
138 H9 Ryd(2p) 0.000095467 - 2.063478227

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.16%)p2.31(69.74%)d0.00(0.11%) 1.099207163 - 0.055730020
2 BD(1)C2(C1) 2s(28.90%)p2.46(71.06%)d0.00(0.04%) 0.955880294 - 0.108110357
3 BD(1)C1(H7) 1s(22.93%)p3.36(76.98%)d0.00(0.09%) 1.179072752 - 0.044375097
4 BD(1)H7(C1) 7s(99.98%)p0.00(0.02%) 0.817712688 - 0.194869810
5 BD(1)C1(H8) 1s(22.93%)p3.36(76.98%)d0.00(0.09%) 1.179072752 - 0.044375097
6 BD(1)H8(C1) 8s(99.98%)p0.00(0.02%) 0.817712688 - 0.194869810
7 BD(1)C1(H9) 1s(23.97%)p3.17(75.94%)d0.00(0.09%) 1.170388380 - 0.044825794
8 BD(1)H9(C1) 9s(99.97%)p0.00(0.03%) 0.829960884 - 0.191399385
9 BD(1)C2(C3) 2s(40.28%)p1.48(59.67%)d0.00(0.04%) 1.027929393 - 0.131021378
10 BD(1)C3(C2) 3s(38.75%)p1.58(61.07%)d0.00(0.19%) 1.001234324 - 0.157334613
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.884457971 - 0.117728840
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.450338936 - 0.071086281
13 BD(1)C2(O6) 2s(30.72%)p2.25(69.19%)d0.00(0.09%) 0.719523695 - 0.225692738
14 BD(1)O6(C2) 6s(39.25%)p1.54(60.33%)d0.01(0.42%) 1.293344610 - -0.218030606
15 BD(1)C3(H4) 3s(30.68%)p2.26(69.24%)d0.00(0.08%) 1.150123717 - 0.098960663
16 BD(1)H4(C3) 4s(99.96%)p0.00(0.04%) 0.843090629 - 0.234158038
17 BD(1)C3(H5) 3s(30.46%)p2.28(69.47%)d0.00(0.07%) 1.163249206 - 0.099170306
18 BD(1)H5(C3) 5s(99.96%)p0.00(0.04%) 0.830056475 - 0.248283456
19 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999298386 - -9.847174665
20 CR(1)C2 s(100.00%) 1.999162447 - -9.887059281
21 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999149762 - -9.796856478
22 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999784871 - -18.608663653
23 LP(1)O6 s(60.70%)p0.65(39.24%)d0.00(0.07%) 1.975911528 - -0.456200750
24 LP(2)O6 s(0.01%)p1.00(99.76%)d0.00(0.23%) 1.889989950 - -0.018885213
25 LP(3)O6 s(0.00%)p1.00(99.75%)d0.00(0.25%) 1.650451329 - -0.014936606
26 RY*(1)C1 s(10.01%)p8.81(88.25%)d0.17(1.73%) 0.005655125 - 0.579131876
27 RY*(2)C1 s(10.81%)p6.94(75.07%)d1.31(14.12%) 0.002515806 - 0.777352013
28 RY*(3)C1 s(0.00%)p1.00(81.30%)d0.23(18.70%) 0.001834974 - 0.564586282
29 RY*(4)C1 s(22.92%)p2.03(46.59%)d1.33(30.49%) 0.000643291 - 1.004409959
30 RY*(5)C1 s(0.00%)p1.00(8.51%)d10.75(91.49%) 0.000517080 - 1.562403604
31 RY*(6)C1 s(7.60%)p5.94(45.14%)d6.21(47.25%) 0.000201466 - 1.396868088
32 RY*(7)C1 s(32.22%)p1.56(50.32%)d0.54(17.46%) 0.000088210 - 1.898768210
33 RY*(8)C1 s(61.87%)p0.21(12.89%)d0.41(25.24%) 0.000008183 - 1.186573452
34 RY*(9)C1 s(16.30%)p4.09(66.61%)d1.05(17.09%) 0.000005841 - 2.474147014
35 RY*(10)C1 s(11.26%)p6.46(72.75%)d1.42(15.99%) 0.000014483 - 1.076125802
36 RY*(11)C1 s(0.00%)p1.00(99.19%)d0.01(0.81%) -0.000000000 - 0.600124136
37 RY*(12)C1 s(0.00%)p1.00(92.30%)d0.08(7.70%) -0.000000000 - 3.076247857
38 RY*(13)C1 s(99.67%)p0.00(0.24%)d0.00(0.09%) 0.000000127 - 23.164652976
39 RY*(14)C1 s(3.20%)p5.14(16.43%)d25.14(80.37%) 0.000002232 - 3.255482893
40 RY*(15)C1 s(0.00%)p1.00(14.71%)d5.80(85.29%) -0.000000000 - 1.721983559
41 RY*(16)C1 s(0.00%)p1.00(2.90%)d33.44(97.10%) -0.000000000 - 3.186827510
42 RY*(17)C1 s(2.59%)p33.36(86.25%)d4.32(11.17%) 0.000001938 - 2.845197804
43 RY*(18)C1 s(0.00%)p1.00(1.22%)d81.17(98.78%) 0.000000000 - 3.164746673
44 RY*(19)C1 s(2.03%)p7.96(16.13%)d40.39(81.84%) 0.000005424 - 1.851094125
45 RY*(20)C1 s(0.95%)p4.36(4.14%)d99.90(94.91%) 0.000001482 - 3.397849759
46 RY*(21)C1 s(12.23%)p0.83(10.15%)d6.35(77.62%) 0.000008973 - 1.513517938
47 RY*(22)C1 s(6.37%)p1.45(9.24%)d13.24(84.39%) 0.000001540 - 3.185783381
48 RY*(1)C2 s(7.39%)p12.46(92.11%)d0.07(0.49%) 0.015302558 - 1.114499178
49 RY*(2)C2 s(2.09%)p42.12(88.13%)d4.67(9.78%) 0.007708876 - 1.487581554
50 RY*(3)C2 s(0.00%)p1.00(11.52%)d7.68(88.48%) 0.002319085 - 2.902390390
51 RY*(4)C2 s(0.53%)p99.99(64.03%)d67.38(35.45%) 0.002220073 - 1.800261490
52 RY*(5)C2 s(0.00%)p1.00(77.72%)d0.29(22.28%) 0.001432666 - 1.066165053
53 RY*(6)C2 s(49.55%)p0.44(21.87%)d0.58(28.58%) 0.001157164 - 1.723474018
54 RY*(7)C2 s(35.42%)p0.98(34.73%)d0.84(29.85%) 0.000205255 - 2.808784177
55 RY*(8)C2 s(42.07%)p0.62(26.20%)d0.75(31.73%) 0.000213612 - 2.980347591
56 RY*(9)C2 s(33.20%)p0.61(20.35%)d1.40(46.44%) 0.000069657 - 2.808288643
57 RY*(10)C2 s(11.13%)p4.85(54.02%)d3.13(34.84%) 0.000028620 - 2.833971939
58 RY*(11)C2 s(3.80%)p16.21(61.54%)d9.13(34.67%) 0.000021532 - 2.143597600
59 RY*(12)C2 s(0.00%)p1.00(95.34%)d0.05(4.66%) 0.000000000 - 2.856307912
60 RY*(13)C2 s(1.57%)p54.38(85.26%)d8.40(13.17%) 0.000000014 - 2.742019800
61 RY*(14)C2 s(5.07%)p3.28(16.65%)d15.44(78.29%) 0.000000049 - 2.691941782
62 RY*(15)C2 s(98.06%)p0.01(0.60%)d0.01(1.34%) 0.000000006 - 19.366635167
63 RY*(16)C2 s(0.00%)p1.00(0.21%)d99.99(99.79%) -0.000000000 - 2.565660268
64 RY*(17)C2 s(0.00%)p1.00(17.84%)d4.61(82.16%) 0.000000000 - 2.680050185
65 RY*(18)C2 s(0.00%)p1.00(1.35%)d73.22(98.65%) 0.000000000 - 2.317801011
66 RY*(19)C2 s(0.00%)p1.00(96.10%)d0.04(3.90%) 0.000000000 - 0.701852342
67 RY*(20)C2 s(1.44%)p7.81(11.28%)d60.43(87.27%) 0.000000275 - 3.125543744
68 RY*(21)C2 s(7.64%)p1.75(13.35%)d10.33(79.00%) 0.000000573 - 2.990010484
69 RY*(22)C2 s(1.12%)p8.85(9.96%)d79.06(88.92%) 0.000000000 - 2.708727652
70 RY*(1)C3 s(0.00%)p1.00(96.16%)d0.04(3.84%) 0.004857575 - 0.449944166
71 RY*(2)C3 s(3.53%)p26.07(92.06%)d1.25(4.41%) 0.002902151 - 1.031318437
72 RY*(3)C3 s(23.56%)p2.37(55.95%)d0.87(20.49%) 0.001191978 - 0.956042577
73 RY*(4)C3 s(9.65%)p7.14(68.89%)d2.22(21.46%) 0.000487467 - 0.963156565
74 RY*(5)C3 s(10.28%)p2.34(24.09%)d6.39(65.64%) 0.000234425 - 1.316758532
75 RY*(6)C3 s(22.12%)p1.79(39.64%)d1.73(38.24%) 0.000150748 - 2.357553155
76 RY*(7)C3 s(7.00%)p10.35(72.43%)d2.94(20.58%) 0.000054821 - 2.079090293
77 RY*(8)C3 s(0.00%)p1.00(9.79%)d9.21(90.21%) 0.000043372 - 0.882176027
78 RY*(9)C3 s(32.72%)p0.49(16.09%)d1.56(51.20%) 0.000025929 - 1.347100268
79 RY*(10)C3 s(96.74%)p0.02(1.76%)d0.02(1.49%) 0.000000309 - 22.768603208
80 RY*(11)C3 s(0.00%)p1.00(91.78%)d0.09(8.22%) -0.000000000 - 0.780644835
81 RY*(12)C3 s(0.00%)p1.00(99.04%)d0.01(0.96%) -0.000000000 - 2.872766810
82 RY*(13)C3 s(29.00%)p2.21(64.02%)d0.24(6.99%) 0.000005860 - 1.399682646
83 RY*(14)C3 s(13.65%)p1.02(13.90%)d5.31(72.45%) 0.000001925 - 3.043945013
84 RY*(15)C3 s(0.00%)p1.00(0.89%)d99.99(99.11%) 0.000000000 - 1.609913169
85 RY*(16)C3 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.000000000 - 3.049648766
86 RY*(17)C3 s(43.51%)p0.61(26.47%)d0.69(30.03%) 0.000001885 - 1.377796137
87 RY*(18)C3 s(0.00%)p1.00(2.04%)d48.06(97.96%) -0.000000000 - 3.454368254
88 RY*(19)C3 s(1.75%)p13.41(23.42%)d42.85(74.84%) 0.000001531 - 1.723967262
89 RY*(20)C3 s(4.10%)p1.65(6.78%)d21.74(89.12%) 0.000000701 - 3.518375410
90 RY*(21)C3 s(1.86%)p49.77(92.71%)d2.91(5.42%) 0.000000022 - 3.455909662
91 RY*(22)C3 s(0.66%)p3.07(2.02%)d99.99(97.33%) 0.000000070 - 3.575051687
92 RY*(1)H4 s(99.96%)p0.00(0.04%) 0.000941039 - 0.744217793
93 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000271233 - 2.000931136
94 RY*(3)H4 s(86.34%)p0.16(13.66%) 0.000144875 - 2.396592699
95 RY*(4)H4 s(8.43%)p10.86(91.57%) 0.000062459 - 2.561055253
96 RY*(5)H4 s(5.31%)p17.83(94.69%) 0.000036353 - 2.810535659
97 RY*(1)H5 s(99.56%)p0.00(0.44%) 0.001849664 - 0.968045119
98 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000371136 - 2.004288778
99 RY*(3)H5 s(89.08%)p0.12(10.92%) 0.000150640 - 2.263033736
100 RY*(4)H5 s(6.80%)p13.70(93.20%) 0.000050962 - 2.432918469
101 RY*(5)H5 s(4.59%)p20.76(95.41%) 0.000035808 - 2.852896584
102 RY*(1)O6 s(0.13%)p99.99(98.88%)d7.56(0.99%) 0.005835853 - 0.698978736
103 RY*(2)O6 s(0.00%)p1.00(96.06%)d0.04(3.94%) 0.003413735 - 0.669514877
104 RY*(3)O6 s(10.54%)p7.76(81.79%)d0.73(7.68%) 0.000414708 - 0.993851845
105 RY*(4)O6 s(73.24%)p0.28(20.35%)d0.09(6.41%) 0.000342910 - 1.493994599
106 RY*(5)O6 s(9.67%)p2.41(23.31%)d6.93(67.01%) 0.000166445 - 2.687455186
107 RY*(6)O6 s(0.00%)p1.00(2.41%)d40.48(97.59%) 0.000062253 - 1.904415024
108 RY*(7)O6 s(11.95%)p1.64(19.60%)d5.73(68.46%) 0.000043891 - 1.749580840
109 RY*(8)O6 s(0.04%)p99.99(98.06%)d42.58(1.90%) 0.000002691 - 5.419850667
110 RY*(9)O6 s(89.52%)p0.05(4.52%)d0.07(5.96%) 0.000003831 - 1.434356199
111 RY*(10)O6 s(1.69%)p38.20(64.68%)d19.86(33.63%) 0.000011225 - 1.977171256
112 RY*(11)O6 s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.000000000 - 1.275531670
113 RY*(12)O6 s(0.00%)p1.00(99.96%)d0.00(0.04%) -0.000000000 - 5.238356924
114 RY*(13)O6 s(0.03%)p99.99(99.73%)d9.09(0.25%) 0.000005704 - 5.458505816
115 RY*(14)O6 s(0.24%)p1.85(0.45%)d99.99(99.31%) 0.000000084 - 7.080118764
116 RY*(15)O6 s(0.00%)p1.00(0.68%)d99.99(99.32%) 0.000000000 - 1.847174771
117 RY*(16)O6 s(0.00%)p1.00(0.60%)d99.99(99.40%) 0.000000000 - 6.929335373
118 RY*(17)O6 s(99.93%)p0.00(0.06%)d0.00(0.02%) 0.000000015 - 49.908170812
119 RY*(18)O6 s(0.00%)p1.00(0.63%)d99.99(99.37%) -0.000000000 - 6.935450149
120 RY*(19)O6 s(0.47%)p99.99(75.90%)d49.99(23.63%) 0.000007965 - 1.544753282
121 RY*(20)O6 s(0.36%)p6.95(2.49%)d99.99(97.15%) 0.000000131 - 6.591212509
122 RY*(21)O6 s(2.09%)p4.81(10.06%)d41.97(87.85%) 0.000005322 - 1.776920078
123 RY*(22)O6 s(0.15%)p5.45(0.79%)d99.99(99.06%) 0.000000154 - 7.077719903
124 RY*(1)H7 s(99.37%)p0.01(0.63%) 0.002184925 - 0.852667482
125 RY*(2)H7 s(52.29%)p0.91(47.71%) 0.000181444 - 2.092409127
126 RY*(3)H7 s(7.76%)p11.89(92.24%) 0.000109247 - 2.230752900
127 RY*(4)H7 s(39.66%)p1.52(60.34%) 0.000069218 - 2.359012462
128 RY*(5)H7 s(0.95%)p99.99(99.05%) 0.000055524 - 2.760413197
129 RY*(1)H8 s(99.37%)p0.01(0.63%) 0.002184925 - 0.852667482
130 RY*(2)H8 s(52.29%)p0.91(47.71%) 0.000181444 - 2.092409127
131 RY*(3)H8 s(7.76%)p11.89(92.24%) 0.000109247 - 2.230752900
132 RY*(4)H8 s(39.66%)p1.52(60.34%) 0.000069218 - 2.359012463
133 RY*(5)H8 s(0.95%)p99.99(99.05%) 0.000055524 - 2.760413196
134 RY*(1)H9 s(99.36%)p0.01(0.64%) 0.001979214 - 0.742738646
135 RY*(2)H9 s(27.15%)p2.68(72.85%) 0.000127048 - 2.182274615
136 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000095467 - 2.063478227
137 RY*(4)H9 s(58.77%)p0.70(41.23%) 0.000066600 - 2.723417133
138 RY*(5)H9 s(14.75%)p5.78(85.25%) 0.000048080 - 2.597981223

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1057, 1058 1.986215867 - -0.401741888
2 BD(1)C1-H7 1059, 1060 1.984820419 - -0.323070525
3 BD(1)C1-H8 1061, 1062 1.984820419 - -0.323070525
4 BD(1)C1-H9 1063, 1064 1.991110440 - -0.330023309
5 BD(1)C2-C3 1065, 1066 1.990326251 - -0.495521686
6 BD(2)C2-C3 1067, 1068 1.973095272 - -0.044032015
7 BD(1)C2-O6 1069, 1070 1.994468911 - -0.755835092
8 BD(1)C3-H4 1071, 1072 1.985926312 - -0.308284257
9 BD(1)C3-H5 1073, 1074 1.985275866 - -0.300935048
10 CR(1)C1 1075 1.999298386 - -9.847174665
11 CR(1)C2 1076 1.999162447 - -9.887059281
12 CR(1)C3 1077 1.999149762 - -9.796856478
13 CR(1)O6 1078 1.999784871 - -18.608663653
14 LP(1)O6 1079 1.975911528 - -0.456200750
15 LP(2)O6 1080 1.889989950 - -0.018885213
16 LP(3)O6 1081 1.650451329 - -0.014936606
17 RY*(1)C1 1082 0.005655125 - 0.579131876
18 RY*(2)C1 1083 0.002515806 - 0.777352013
19 RY*(3)C1 1084 0.001834974 - 0.564586282
20 RY*(4)C1 1085 0.000643291 - 1.004409959
21 RY*(5)C1 1086 0.000517080 - 1.562403604
22 RY*(6)C1 1087 0.000201466 - 1.396868088
23 RY*(7)C1 1088 0.000088210 - 1.898768210
24 RY*(8)C1 1089 0.000008183 - 1.186573452
25 RY*(9)C1 1090 0.000005841 - 2.474147014
26 RY*(10)C1 1091 0.000014483 - 1.076125802
27 RY*(11)C1 1092 -0.000000000 - 0.600124136
28 RY*(12)C1 1093 -0.000000000 - 3.076247857
29 RY*(13)C1 1094 0.000000127 - 23.164652976
30 RY*(14)C1 1095 0.000002232 - 3.255482893
31 RY*(15)C1 1096 -0.000000000 - 1.721983559
32 RY*(16)C1 1097 -0.000000000 - 3.186827510
33 RY*(17)C1 1098 0.000001938 - 2.845197804
34 RY*(18)C1 1099 0.000000000 - 3.164746673
35 RY*(19)C1 1100 0.000005424 - 1.851094125
36 RY*(20)C1 1101 0.000001482 - 3.397849759
37 RY*(21)C1 1102 0.000008973 - 1.513517938
38 RY*(22)C1 1103 0.000001540 - 3.185783381
39 RY*(1)C2 1104 0.015302558 - 1.114499178
40 RY*(2)C2 1105 0.007708876 - 1.487581554
41 RY*(3)C2 1106 0.002319085 - 2.902390390
42 RY*(4)C2 1107 0.002220073 - 1.800261490
43 RY*(5)C2 1108 0.001432666 - 1.066165053
44 RY*(6)C2 1109 0.001157164 - 1.723474018
45 RY*(7)C2 1110 0.000205255 - 2.808784177
46 RY*(8)C2 1111 0.000213612 - 2.980347591
47 RY*(9)C2 1112 0.000069657 - 2.808288643
48 RY*(10)C2 1113 0.000028620 - 2.833971939
49 RY*(11)C2 1114 0.000021532 - 2.143597600
50 RY*(12)C2 1115 0.000000000 - 2.856307912
51 RY*(13)C2 1116 0.000000014 - 2.742019800
52 RY*(14)C2 1117 0.000000049 - 2.691941782
53 RY*(15)C2 1118 0.000000006 - 19.366635167
54 RY*(16)C2 1119 -0.000000000 - 2.565660268
55 RY*(17)C2 1120 0.000000000 - 2.680050185
56 RY*(18)C2 1121 0.000000000 - 2.317801011
57 RY*(19)C2 1122 0.000000000 - 0.701852342
58 RY*(20)C2 1123 0.000000275 - 3.125543744
59 RY*(21)C2 1124 0.000000573 - 2.990010484
60 RY*(22)C2 1125 0.000000000 - 2.708727652
61 RY*(1)C3 1126 0.004857575 - 0.449944166
62 RY*(2)C3 1127 0.002902151 - 1.031318437
63 RY*(3)C3 1128 0.001191978 - 0.956042577
64 RY*(4)C3 1129 0.000487467 - 0.963156565
65 RY*(5)C3 1130 0.000234425 - 1.316758532
66 RY*(6)C3 1131 0.000150748 - 2.357553155
67 RY*(7)C3 1132 0.000054821 - 2.079090293
68 RY*(8)C3 1133 0.000043372 - 0.882176027
69 RY*(9)C3 1134 0.000025929 - 1.347100268
70 RY*(10)C3 1135 0.000000309 - 22.768603208
71 RY*(11)C3 1136 -0.000000000 - 0.780644835
72 RY*(12)C3 1137 -0.000000000 - 2.872766810
73 RY*(13)C3 1138 0.000005860 - 1.399682646
74 RY*(14)C3 1139 0.000001925 - 3.043945013
75 RY*(15)C3 1140 0.000000000 - 1.609913169
76 RY*(16)C3 1141 0.000000000 - 3.049648766
77 RY*(17)C3 1142 0.000001885 - 1.377796137
78 RY*(18)C3 1143 -0.000000000 - 3.454368254
79 RY*(19)C3 1144 0.000001531 - 1.723967262
80 RY*(20)C3 1145 0.000000701 - 3.518375410
81 RY*(21)C3 1146 0.000000022 - 3.455909662
82 RY*(22)C3 1147 0.000000070 - 3.575051687
83 RY*(1)H4 1148 0.000941039 - 0.744217793
84 RY*(2)H4 1149 0.000271233 - 2.000931136
85 RY*(3)H4 1150 0.000144875 - 2.396592699
86 RY*(4)H4 1151 0.000062459 - 2.561055253
87 RY*(5)H4 1152 0.000036353 - 2.810535659
88 RY*(1)H5 1153 0.001849664 - 0.968045119
89 RY*(2)H5 1154 0.000371136 - 2.004288778
90 RY*(3)H5 1155 0.000150640 - 2.263033736
91 RY*(4)H5 1156 0.000050962 - 2.432918469
92 RY*(5)H5 1157 0.000035808 - 2.852896584
93 RY*(1)O6 1158 0.005835853 - 0.698978736
94 RY*(2)O6 1159 0.003413735 - 0.669514877
95 RY*(3)O6 1160 0.000414708 - 0.993851845
96 RY*(4)O6 1161 0.000342910 - 1.493994599
97 RY*(5)O6 1162 0.000166445 - 2.687455186
98 RY*(6)O6 1163 0.000062253 - 1.904415024
99 RY*(7)O6 1164 0.000043891 - 1.749580840
100 RY*(8)O6 1165 0.000002691 - 5.419850667
101 RY*(9)O6 1166 0.000003831 - 1.434356199
102 RY*(10)O6 1167 0.000011225 - 1.977171256
103 RY*(11)O6 1168 0.000000000 - 1.275531670
104 RY*(12)O6 1169 -0.000000000 - 5.238356924
105 RY*(13)O6 1170 0.000005704 - 5.458505816
106 RY*(14)O6 1171 0.000000084 - 7.080118764
107 RY*(15)O6 1172 0.000000000 - 1.847174771
108 RY*(16)O6 1173 -0.000000000 - 6.929335373
109 RY*(17)O6 1174 0.000000015 - 49.908170812
110 RY*(18)O6 1175 -0.000000000 - 6.935450149
111 RY*(19)O6 1176 0.000007965 - 1.544753282
112 RY*(20)O6 1177 0.000000131 - 6.591212509
113 RY*(21)O6 1178 0.000005322 - 1.776920078
114 RY*(22)O6 1179 0.000000154 - 7.077719903
115 RY*(1)H7 1180 0.002184925 - 0.852667482
116 RY*(2)H7 1181 0.000181444 - 2.092409127
117 RY*(3)H7 1182 0.000109247 - 2.230752900
118 RY*(4)H7 1183 0.000069218 - 2.359012462
119 RY*(5)H7 1184 0.000055524 - 2.760413197
120 RY*(1)H8 1185 0.002184925 - 0.852667482
121 RY*(2)H8 1186 0.000181444 - 2.092409127
122 RY*(3)H8 1187 0.000109247 - 2.230752900
123 RY*(4)H8 1188 0.000069218 - 2.359012463
124 RY*(5)H8 1189 0.000055524 - 2.760413196
125 RY*(1)H9 1190 0.001979214 - 0.742738646
126 RY*(2)H9 1191 0.000127048 - 2.182274615
127 RY*(3)H9 1192 0.000095467 - 2.063478227
128 RY*(4)H9 1193 0.000066600 - 2.723417133
129 RY*(5)H9 1194 0.000048080 - 2.597981223
130 BD*(1)C1-C2 0.068871590 - 0.565582265
131 BD*(1)C1-H7 0.011965021 - 0.562315431
132 BD*(1)C1-H8 0.011965021 - 0.562315431
133 BD*(1)C1-H9 0.009238824 - 0.566248488
134 BD*(1)C2-C3 0.038837466 - 0.783877677
135 BD*(2)C2-C3 0.361701635 - 0.232847136
136 BD*(1)C2-O6 0.018399393 - 0.763497225
137 BD*(1)C3-H4 0.007288034 - 0.641402958
138 BD*(1)C3-H5 0.008029815 - 0.648388811

Quote

MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT.