WebMO Job Summary

123260: C4H6O but-3-en-2-one 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) Geom=Connectivity
Method B3LYP
Stoichiometry C4H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -231.312841092 Hartree
Dipole Moment 2.8965 Debye
Server class (124044)
CPU time 32.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.2592008 0.34221010323
b 3.9895218 0.13307612295
c 2.9242430 0.09754224704

Partial Charges

Atom Symbol Charge
1 C -0.528871  
2 C 0.441061  
3 C 0.039778  
4 C -0.239491  
5 H 0.107980  
6 H 0.131856  
7 H 0.086215  
8 O -0.459186  
9 H 0.144905  
10 H 0.137876  
11 H 0.137876  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.11532
2 - 2 - -10.2665
3 - 2 - -10.19368
4 - 2 - -10.18976
5 - 2 - -10.17875
6 - 2 - -1.04904
7 - 2 - -0.80198
8 - 2 - -0.75084
9 - 2 - -0.63095
10 - 2 - -0.53301
11 - 2 - -0.49724
12 - 2 - -0.46705
13 - 2 - -0.45176
14 - 2 - -0.42739
15 - 2 - -0.40358
16 - 2 - -0.38408
17 - 2 - -0.37491
18 - 2 - -0.29371
19 - 2 - -0.26193
20 - 0 - -0.07245
21 - 0 - -0.00044
22 - 0 - 0.018
23 - 0 - 0.02974
24 - 0 - 0.03369
25 - 0 - 0.05181
26 - 0 - 0.05228
27 - 0 - 0.05827
28 - 0 - 0.07902
29 - 0 - 0.08209
30 - 0 - 0.08386
31 - 0 - 0.10106
32 - 0 - 0.10396
33 - 0 - 0.11769
34 - 0 - 0.13122
35 - 0 - 0.14832
36 - 0 - 0.16082
37 - 0 - 0.16552
38 - 0 - 0.17291
39 - 0 - 0.19815
40 - 0 - 0.2007
41 - 0 - 0.20535
42 - 0 - 0.22382
43 - 0 - 0.23347
44 - 0 - 0.2613
45 - 0 - 0.28122
46 - 0 - 0.28475
47 - 0 - 0.29816
48 - 0 - 0.31863
49 - 0 - 0.33173
50 - 0 - 0.3777
51 - 0 - 0.40544
52 - 0 - 0.41378
53 - 0 - 0.43965
54 - 0 - 0.45736
55 - 0 - 0.49634
56 - 0 - 0.51033
57 - 0 - 0.5141
58 - 0 - 0.52412
59 - 0 - 0.54751
60 - 0 - 0.55055
61 - 0 - 0.56582
62 - 0 - 0.5769
63 - 0 - 0.62016
64 - 0 - 0.63407
65 - 0 - 0.64496
66 - 0 - 0.65933
67 - 0 - 0.66194
68 - 0 - 0.66694
69 - 0 - 0.68454
70 - 0 - 0.74941
71 - 0 - 0.75273
72 - 0 - 0.76305
73 - 0 - 0.78806
74 - 0 - 0.80128
75 - 0 - 0.80767
76 - 0 - 0.83194
77 - 0 - 0.9137
78 - 0 - 0.95273
79 - 0 - 0.97918
80 - 0 - 1.04009
81 - 0 - 1.0553
82 - 0 - 1.06288
83 - 0 - 1.08462
84 - 0 - 1.11025
85 - 0 - 1.12341
86 - 0 - 1.1906
87 - 0 - 1.201
88 - 0 - 1.21763
89 - 0 - 1.24634
90 - 0 - 1.27986
91 - 0 - 1.30985
92 - 0 - 1.31759
93 - 0 - 1.37761
94 - 0 - 1.41397
95 - 0 - 1.4405
96 - 0 - 1.5396
97 - 0 - 1.60124
98 - 0 - 1.63341
99 - 0 - 1.69096
100 - 0 - 1.69163
101 - 0 - 1.70837
102 - 0 - 1.78524
103 - 0 - 1.80312
104 - 0 - 1.85253
105 - 0 - 1.91694
106 - 0 - 1.97728
107 - 0 - 2.00747
108 - 0 - 2.07766
109 - 0 - 2.11683
110 - 0 - 2.1664
111 - 0 - 2.19691
112 - 0 - 2.25108
113 - 0 - 2.2681
114 - 0 - 2.33414
115 - 0 - 2.35714
116 - 0 - 2.39716
117 - 0 - 2.40667
118 - 0 - 2.4616
119 - 0 - 2.58763
120 - 0 - 2.62251
121 - 0 - 2.64652
122 - 0 - 2.65979
123 - 0 - 2.74054
124 - 0 - 2.75096
125 - 0 - 2.79948
126 - 0 - 2.82428
127 - 0 - 2.84729
128 - 0 - 2.90296
129 - 0 - 2.97189
130 - 0 - 3.07283
131 - 0 - 3.09244
132 - 0 - 3.11505
133 - 0 - 3.1374
134 - 0 - 3.21852
135 - 0 - 3.24146
136 - 0 - 3.25724
137 - 0 - 3.3481
138 - 0 - 3.35714
139 - 0 - 3.36884
140 - 0 - 3.3846
141 - 0 - 3.47866
142 - 0 - 3.48281
143 - 0 - 3.50483
144 - 0 - 3.51409
145 - 0 - 3.56699
146 - 0 - 3.62582
147 - 0 - 3.66603
148 - 0 - 3.67552
149 - 0 - 3.69127
150 - 0 - 3.78437
151 - 0 - 3.84748
152 - 0 - 3.99176
153 - 0 - 4.11072
154 - 0 - 4.18666
155 - 0 - 4.23716
156 - 0 - 4.2673
157 - 0 - 4.52436
158 - 0 - 4.89684
159 - 0 - 5.06365
160 - 0 - 5.31966
161 - 0 - 6.02004
162 - 0 - 6.81035
163 - 0 - 6.84945
164 - 0 - 7.05108
165 - 0 - 7.22597
166 - 0 - 7.27615
167 - 0 - 23.78526
168 - 0 - 23.95797
169 - 0 - 24.05489
170 - 0 - 24.11672
171 - 0 - 50.02158
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.66240  
2 C 0.53808  
3 C -0.30731  
4 C -0.26457  
5 H 0.19052  
6 H 0.20653  
7 H 0.19711  
8 O -0.56262  
9 H 0.22506  
10 H 0.21980  
11 H 0.21980  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999283232 - -10.038903658
2 C1 Val(2S) 1.115891574 - -0.274926711
3 C1 Ryd(3S) 0.000334382 - 0.755676100
4 C1 Ryd(4S) 0.000250239 - 1.020327883
5 C1 Ryd(5S) 0.000001384 - 23.285283914
6 C1 Val(2p) 1.149548542 - -0.113912077
7 C1 Ryd(4p) 0.001659837 - 0.610899682
8 C1 Ryd(3p) 0.000126857 - 0.311336506
9 C1 Ryd(5p) 0.000044513 - 2.945734766
10 C1 Val(2p) 1.183983038 - -0.115261990
11 C1 Ryd(4p) 0.002093925 - 0.675740230
12 C1 Ryd(3p) 0.000300858 - 0.268844451
13 C1 Ryd(5p) 0.000064999 - 3.049185466
14 C1 Val(2p) 1.202698637 - -0.116354138
15 C1 Ryd(4p) 0.000156987 - 0.562296663
16 C1 Ryd(3p) 0.000013098 - 0.227085664
17 C1 Ryd(5p) 0.000019623 - 3.008855816
18 C1 Ryd(3d) 0.001723680 - 1.804110947
19 C1 Ryd(4d) 0.000079752 - 3.136428864
20 C1 Ryd(3d) 0.001186378 - 1.643794769
21 C1 Ryd(4d) 0.000052777 - 3.047220743
22 C1 Ryd(3d) 0.000720798 - 1.344652222
23 C1 Ryd(4d) 0.000068779 - 2.767989687
24 C1 Ryd(3d) 0.000791502 - 1.614018877
25 C1 Ryd(4d) 0.000128069 - 3.035325963
26 C1 Ryd(3d) 0.001146909 - 1.669073167
27 C1 Ryd(4d) 0.000031851 - 3.074803075
28 C2 Cor(1S) 1.999349238 - -10.142875797
29 C2 Val(2S) 0.858154127 - -0.168656689
30 C2 Ryd(3S) 0.004397935 - 0.755175501
31 C2 Ryd(4S) 0.000145720 - 2.901516346
32 C2 Ryd(5S) 0.000025024 - 20.498810215
33 C2 Val(2p) 0.839511354 - -0.020686539
34 C2 Ryd(4p) 0.016773720 - 1.095856594
35 C2 Ryd(3p) 0.000571181 - 0.526947474
36 C2 Ryd(5p) 0.000109534 - 2.669077924
37 C2 Val(2p) 0.997066022 - -0.060416823
38 C2 Ryd(4p) 0.005848459 - 1.200340122
39 C2 Ryd(3p) 0.000543664 - 0.507356857
40 C2 Ryd(5p) 0.000145095 - 2.398106698
41 C2 Val(2p) 0.732537908 - -0.119329087
42 C2 Ryd(4p) 0.000985635 - 0.685616161
43 C2 Ryd(3p) 0.000288461 - 0.406432834
44 C2 Ryd(5p) 0.000232857 - 2.428298047
45 C2 Ryd(4d) 0.001650515 - 3.313994296
46 C2 Ryd(3d) 0.000057162 - 3.235006116
47 C2 Ryd(4d) 0.001048639 - 2.878461412
48 C2 Ryd(3d) 0.000036260 - 2.358992340
49 C2 Ryd(4d) 0.000515884 - 2.673629662
50 C2 Ryd(3d) 0.000092254 - 2.258792510
51 C2 Ryd(4d) 0.001464857 - 3.291146960
52 C2 Ryd(3d) 0.000048316 - 3.022180598
53 C2 Ryd(4d) 0.000200214 - 2.925280477
54 C2 Ryd(3d) 0.000120323 - 2.514117403
55 C3 Cor(1S) 1.999071593 - -10.049514513
56 C3 Val(2S) 1.004042532 - -0.214992184
57 C3 Ryd(3S) 0.003316930 - 0.822966752
58 C3 Ryd(4S) 0.000174218 - 1.758551580
59 C3 Ryd(5S) 0.000006439 - 21.743414020
60 C3 Val(2p) 1.170395351 - -0.077994159
61 C3 Ryd(4p) 0.004614810 - 0.964222127
62 C3 Ryd(3p) 0.000176631 - 0.372131739
63 C3 Ryd(5p) 0.000141853 - 3.363196259
64 C3 Val(2p) 1.078495117 - -0.083571393
65 C3 Ryd(4p) 0.004470420 - 0.763918312
66 C3 Ryd(3p) 0.000458126 - 0.576990101
67 C3 Ryd(5p) 0.000173152 - 3.150354928
68 C3 Val(2p) 1.035355464 - -0.132852782
69 C3 Ryd(4p) 0.001345933 - 0.506930261
70 C3 Ryd(3p) 0.000182751 - 0.430767222
71 C3 Ryd(5p) 0.000028080 - 2.582134182
72 C3 Ryd(3d) 0.001151412 - 2.122232051
73 C3 Ryd(4d) 0.000219033 - 3.269212036
74 C3 Ryd(3d) 0.000362335 - 1.456158939
75 C3 Ryd(4d) 0.000116930 - 2.737318011
76 C3 Ryd(3d) 0.000093232 - 1.504911069
77 C3 Ryd(4d) 0.000110411 - 2.790503892
78 C3 Ryd(3d) 0.001059249 - 1.941287587
79 C3 Ryd(4d) 0.000563167 - 3.234668528
80 C3 Ryd(3d) 0.001074751 - 1.763480527
81 C3 Ryd(4d) 0.000111529 - 3.010913500
82 C4 Cor(1S) 1.999191395 - -10.048946283
83 C4 Val(2S) 1.055031604 - -0.239321037
84 C4 Ryd(4S) 0.002793452 - 0.711798696
85 C4 Ryd(3S) 0.000091720 - 0.646141897
86 C4 Ryd(5S) 0.000000995 - 22.702195010
87 C4 Val(2p) 1.157841263 - -0.073908418
88 C4 Ryd(4p) 0.002990846 - 0.667274516
89 C4 Ryd(3p) 0.000123611 - 0.332949952
90 C4 Ryd(5p) 0.000121313 - 3.390407478
91 C4 Val(2p) 1.146020920 - -0.069520693
92 C4 Ryd(4p) 0.004208980 - 0.766754087
93 C4 Ryd(3p) 0.000150608 - 0.282204678
94 C4 Ryd(5p) 0.000100185 - 3.393725928
95 C4 Val(2p) 0.889998124 - -0.132510987
96 C4 Ryd(4p) 0.000721844 - 0.464502558
97 C4 Ryd(3p) 0.000052348 - 0.313057288
98 C4 Ryd(5p) 0.000008392 - 2.667982082
99 C4 Ryd(3d) 0.001922117 - 2.216395024
100 C4 Ryd(4d) 0.000069086 - 3.016760355
101 C4 Ryd(3d) 0.000362769 - 1.541427295
102 C4 Ryd(4d) 0.000021416 - 2.552652348
103 C4 Ryd(3d) 0.000216786 - 1.535306836
104 C4 Ryd(4d) 0.000052167 - 2.554315813
105 C4 Ryd(3d) 0.000836566 - 2.021442746
106 C4 Ryd(4d) 0.000337044 - 2.817323781
107 C4 Ryd(3d) 0.001261669 - 1.902242423
108 C4 Ryd(4d) 0.000045144 - 2.825168083
109 H5 Val(1S) 0.807880339 - 0.018653012
110 H5 Ryd(2S) 0.000862386 - 0.659157215
111 H5 Ryd(3S) 0.000130463 - 2.083308537
112 H5 Ryd(2p) 0.000122299 - 2.313302697
113 H5 Ryd(2p) 0.000302035 - 2.817005226
114 H5 Ryd(2p) 0.000182789 - 1.798871296
115 H6 Val(1S) 0.790895895 - 0.034874901
116 H6 Ryd(2S) 0.001729528 - 0.794563185
117 H6 Ryd(3S) 0.000136861 - 1.957653371
118 H6 Ryd(2p) 0.000307726 - 2.803996586
119 H6 Ryd(2p) 0.000196408 - 2.328826821
120 H6 Ryd(2p) 0.000203239 - 1.808767795
121 H7 Val(1S) 0.801257624 - 0.027334273
122 H7 Ryd(2S) 0.000791367 - 0.879845677
123 H7 Ryd(3S) 0.000125497 - 1.982555441
124 H7 Ryd(2p) 0.000354115 - 2.823589550
125 H7 Ryd(2p) 0.000148353 - 2.415915274
126 H7 Ryd(2p) 0.000209494 - 1.843498767
127 O8 Cor(1S) 1.999753495 - -18.847020013
128 O8 Val(2S) 1.693463774 - -0.889716363
129 O8 Ryd(4S) 0.000787180 - 1.442673725
130 O8 Ryd(3S) 0.000109889 - 1.204337372
131 O8 Ryd(5S) 0.000000186 - 49.559833202
132 O8 Val(2p) 1.622035131 - -0.303384231
133 O8 Ryd(3p) 0.001476295 - 0.587344883
134 O8 Ryd(4p) 0.000111355 - 1.335329505
135 O8 Ryd(5p) 0.000069818 - 5.419019352
136 O8 Val(2p) 1.850355709 - -0.269116590
137 O8 Ryd(3p) 0.004755781 - 0.706159183
138 O8 Ryd(4p) 0.000055440 - 1.106992663
139 O8 Ryd(5p) 0.000012797 - 5.138618517
140 O8 Val(2p) 1.369410689 - -0.250294833
141 O8 Ryd(3p) 0.000906827 - 0.526395341
142 O8 Ryd(4p) 0.000027995 - 0.963405322
143 O8 Ryd(5p) 0.000011412 - 4.956472130
144 O8 Ryd(3d) 0.005609946 - 1.900771806
145 O8 Ryd(4d) 0.000058740 - 6.996861392
146 O8 Ryd(3d) 0.004706233 - 1.605005949
147 O8 Ryd(4d) 0.000018150 - 6.861522303
148 O8 Ryd(3d) 0.000634080 - 1.515737495
149 O8 Ryd(4d) 0.000004409 - 6.749185901
150 O8 Ryd(3d) 0.006143158 - 1.925617345
151 O8 Ryd(4d) 0.000051042 - 6.987319357
152 O8 Ryd(3d) 0.002047259 - 1.732420822
153 O8 Ryd(4d) 0.000007838 - 6.860286893
154 H9 Val(1S) 0.773096750 - 0.034435548
155 H9 Ryd(2S) 0.001276505 - 0.867894064
156 H9 Ryd(3S) 0.000090820 - 1.886254721
157 H9 Ryd(2p) 0.000124367 - 2.080201827
158 H9 Ryd(2p) 0.000230916 - 2.763160845
159 H9 Ryd(2p) 0.000117621 - 1.892218350
160 H10 Val(1S) 0.778898368 - 0.011523515
161 H10 Ryd(2S) 0.000752166 - 0.572790247
162 H10 Ryd(3S) 0.000079687 - 2.191120554
163 H10 Ryd(2p) 0.000158941 - 2.235109500
164 H10 Ryd(2p) 0.000128675 - 1.969124373
165 H10 Ryd(2p) 0.000179955 - 2.472890660
166 H11 Val(1S) 0.778898368 - 0.011523515
167 H11 Ryd(2S) 0.000752166 - 0.572790247
168 H11 Ryd(3S) 0.000079687 - 2.191120554
169 H11 Ryd(2p) 0.000158941 - 2.235109500
170 H11 Ryd(2p) 0.000128675 - 1.969124373
171 H11 Ryd(2p) 0.000179955 - 2.472890660

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.40%)p2.52(71.46%)d0.00(0.14%) 1.044078242 - -0.136186649
2 BD(1)C2(C1) 2s(34.42%)p1.90(65.54%)d0.00(0.04%) 1.000648047 - -0.132531914
3 BD(1)C1(H9) 1s(24.88%)p3.02(75.05%)d0.00(0.07%) 1.220476910 - -0.155611149
4 BD(1)H9(C1) 9s(99.98%)p0.00(0.02%) 0.773288707 - 0.036069167
5 BD(1)C1(H10) 1s(23.34%)p3.28(76.55%)d0.00(0.11%) 1.196910522 - -0.157527492
6 BD(1)H10(C1) 10s(99.98%)p0.00(0.02%) 0.779071508 - 0.012916750
7 BD(1)C1(H11) 1s(23.34%)p3.28(76.55%)d0.00(0.11%) 1.196910522 - -0.157527492
8 BD(1)H11(C1) 11s(99.98%)p0.00(0.02%) 0.779071508 - 0.012916750
9 BD(1)C2(C3) 2s(34.49%)p1.90(65.47%)d0.00(0.05%) 1.003593066 - -0.120190879
10 BD(1)C3(C2) 3s(31.92%)p2.13(67.97%)d0.00(0.11%) 1.046863212 - -0.125672675
11 BD(1)C2(O8) 2s(31.07%)p2.22(68.82%)d0.00(0.11%) 0.696717355 - 0.028404386
12 BD(1)O8(C2) 8s(42.77%)p1.33(56.75%)d0.01(0.48%) 1.313404727 - -0.501743855
13 BD(2)C2(O8) 2s(0.00%)p1.00(99.87%)d0.00(0.13%) 0.733663324 - -0.118955918
14 BD(2)O8(C2) 8s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.374896949 - -0.251913363
15 BD(1)C3(C4) 3s(39.10%)p1.55(60.79%)d0.00(0.11%) 1.018991521 - -0.085471293
16 BD(1)C4(C3) 4s(40.33%)p1.48(59.50%)d0.00(0.17%) 0.977936613 - -0.057269023
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.036577203 - -0.134726978
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.891227500 - -0.134486656
19 BD(1)C3(H7) 3s(28.97%)p2.45(70.97%)d0.00(0.06%) 1.194293465 - -0.145675764
20 BD(1)H7(C3) 7s(99.96%)p0.00(0.04%) 0.801591228 - 0.029836492
21 BD(1)C4(H5) 4s(29.73%)p2.36(70.17%)d0.00(0.09%) 1.184369718 - -0.149473880
22 BD(1)H5(C4) 5s(99.96%)p0.00(0.04%) 0.808178777 - 0.020674958
23 BD(1)C4(H6) 4s(29.99%)p2.33(69.92%)d0.00(0.09%) 1.204001703 - -0.151430096
24 BD(1)H6(C4) 6s(99.96%)p0.00(0.04%) 0.791221944 - 0.038095323
25 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999280240 - -10.038957100
26 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999350271 - -10.142728576
27 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999071827 - -10.049828433
28 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999195947 - -10.049184010
29 CR(1)O8 s(100.00%)p0.00(0.00%) 1.999751742 - -18.848404088
30 LP(1)O8 s(57.19%)p0.75(42.71%)d0.00(0.10%) 1.978696778 - -0.690567585
31 LP(2)O8 s(0.00%)p1.00(99.72%)d0.00(0.27%) 1.888692202 - -0.268244156
32 RY*(1)C1 s(3.54%)p26.38(93.33%)d0.88(3.13%) 0.002501696 - 0.785510388
33 RY*(2)C1 s(21.31%)p2.23(47.48%)d1.46(31.21%) 0.001218085 - 0.798727712
34 RY*(3)C1 s(2.52%)p18.38(46.34%)d20.28(51.14%) 0.000318664 - 0.854823353
35 RY*(4)C1 s(0.00%)p1.00(62.41%)d0.60(37.59%) 0.000274101 - 1.112102280
36 RY*(5)C1 s(22.34%)p2.16(48.35%)d1.31(29.31%) 0.000177393 - 0.666127474
37 RY*(6)C1 s(0.00%)p1.00(4.16%)d23.04(95.84%) 0.000112097 - 1.242407420
38 RY*(7)C1 s(20.93%)p3.50(73.26%)d0.28(5.81%) 0.000085608 - 2.661153592
39 RY*(8)C1 s(0.79%)p49.76(39.26%)d75.99(59.95%) 0.000014889 - 1.259737222
40 RY*(9)C1 s(9.18%)p8.06(74.01%)d1.83(16.81%) 0.000015028 - 0.620054293
41 RY*(10)C1 s(98.33%)p0.01(1.09%)d0.01(0.57%) 0.000000024 - 22.900508044
42 RY*(11)C1 s(0.00%)p1.00(87.68%)d0.14(12.32%) 0.000000000 - 0.406030289
43 RY*(12)C1 s(0.00%)p1.00(97.25%)d0.03(2.75%) -0.000000000 - 3.077613163
44 RY*(13)C1 s(8.25%)p10.80(89.14%)d0.32(2.61%) 0.000003076 - 2.850547673
45 RY*(14)C1 s(0.35%)p12.92(4.55%)d99.99(95.10%) 0.000000413 - 3.296133570
46 RY*(15)C1 s(0.00%)p1.00(40.54%)d1.47(59.46%) -0.000000000 - 0.984577603
47 RY*(16)C1 s(0.00%)p1.00(6.52%)d14.34(93.48%) 0.000000000 - 2.718000530
48 RY*(17)C1 s(57.47%)p0.66(38.21%)d0.08(4.32%) 0.000005464 - 1.671331022
49 RY*(18)C1 s(0.00%)p1.00(1.59%)d61.82(98.41%) -0.000000000 - 3.057688884
50 RY*(19)C1 s(16.33%)p1.63(26.54%)d3.50(57.12%) 0.000007044 - 1.064180687
51 RY*(20)C1 s(4.64%)p0.67(3.09%)d19.88(92.27%) 0.000002773 - 3.240361068
52 RY*(21)C1 s(31.08%)p0.37(11.40%)d1.85(57.52%) 0.000008559 - 1.298810861
53 RY*(22)C1 s(2.97%)p1.41(4.19%)d31.26(92.84%) 0.000000868 - 3.278709635
54 RY*(1)C2 s(13.70%)p6.29(86.19%)d0.01(0.11%) 0.016801636 - 0.959843605
55 RY*(2)C2 s(0.11%)p99.99(90.26%)d84.43(9.62%) 0.005276426 - 1.355711084
56 RY*(3)C2 s(6.75%)p3.90(26.35%)d9.92(66.90%) 0.002152861 - 2.438390256
57 RY*(4)C2 s(0.00%)p1.00(44.75%)d1.23(55.25%) 0.001503607 - 1.585864582
58 RY*(5)C2 s(16.13%)p2.79(44.95%)d2.41(38.91%) 0.000827734 - 1.709778283
59 RY*(6)C2 s(0.00%)p1.00(12.77%)d6.83(87.23%) 0.000570966 - 1.776935372
60 RY*(7)C2 s(42.07%)p0.58(24.23%)d0.80(33.70%) 0.000327458 - 1.779094356
61 RY*(8)C2 s(17.99%)p3.89(69.96%)d0.67(12.05%) 0.000235432 - 1.818185814
62 RY*(9)C2 s(68.66%)p0.24(16.53%)d0.22(14.81%) 0.000132754 - 1.927946923
63 RY*(10)C2 s(19.45%)p0.54(10.44%)d3.60(70.11%) 0.000073707 - 6.831754701
64 RY*(11)C2 s(7.18%)p6.76(48.53%)d6.17(44.29%) 0.000024161 - 2.933034166
65 RY*(12)C2 s(6.90%)p0.19(1.33%)d13.30(91.77%) 0.000010917 - 3.089315764
66 RY*(13)C2 s(4.28%)p21.79(93.32%)d0.56(2.40%) 0.000001372 - 2.309575111
67 RY*(14)C2 s(0.00%)p1.00(97.04%)d0.03(2.96%) 0.000000000 - 0.423344976
68 RY*(15)C2 s(0.00%)p1.00(47.30%)d1.11(52.70%) -0.000000000 - 1.753124928
69 RY*(16)C2 s(0.00%)p1.00(1.45%)d67.89(98.55%) 0.000000000 - 2.518128189
70 RY*(17)C2 s(8.67%)p8.75(75.79%)d1.79(15.54%) 0.000006320 - 2.730075104
71 RY*(18)C2 s(0.00%)p0.00(0.01%)d1.00(99.99%) -0.000000000 - 2.967578324
72 RY*(19)C2 s(68.93%)p0.00(0.34%)d0.45(30.72%) 0.000001671 - 14.117970344
73 RY*(20)C2 s(1.54%)p4.17(6.44%)d59.64(92.02%) 0.000000837 - 3.117539250
74 RY*(21)C2 s(0.00%)p1.00(96.81%)d0.03(3.19%) 0.000000000 - 2.664873425
75 RY*(22)C2 s(17.65%)p0.31(5.50%)d4.35(76.85%) 0.000000434 - 3.711109954
76 RY*(1)C3 s(2.61%)p34.31(89.49%)d3.03(7.90%) 0.005065498 - 1.115914327
77 RY*(2)C3 s(5.90%)p15.46(91.16%)d0.50(2.94%) 0.002905620 - 1.143103691
78 RY*(3)C3 s(78.13%)p0.17(13.17%)d0.11(8.70%) 0.001486926 - 1.133436459
79 RY*(4)C3 s(0.00%)p1.00(68.38%)d0.46(31.62%) 0.000905689 - 0.691522860
80 RY*(5)C3 s(0.10%)p99.99(41.79%)d99.99(58.10%) 0.000499632 - 1.434274610
81 RY*(6)C3 s(32.92%)p0.10(3.21%)d1.94(63.86%) 0.000224741 - 1.675275821
82 RY*(7)C3 s(7.27%)p6.10(44.33%)d6.65(48.40%) 0.000127278 - 0.984497477
83 RY*(8)C3 s(0.00%)p1.00(14.23%)d6.03(85.77%) 0.000112244 - 1.317023111
84 RY*(9)C3 s(5.60%)p10.74(60.13%)d6.12(34.27%) 0.000068092 - 2.713007641
85 RY*(10)C3 s(12.29%)p1.84(22.66%)d5.29(65.05%) 0.000064888 - 2.928909046
86 RY*(11)C3 s(24.65%)p1.16(28.68%)d1.89(46.67%) 0.000038570 - 1.565158374
87 RY*(12)C3 s(0.00%)p1.00(99.62%)d0.00(0.38%) -0.000000000 - 2.627439672
88 RY*(13)C3 s(97.22%)p0.01(0.87%)d0.02(1.91%) 0.000000271 - 22.038754311
89 RY*(14)C3 s(5.13%)p16.65(85.46%)d1.83(9.41%) 0.000001303 - 2.858458692
90 RY*(15)C3 s(0.00%)p1.00(41.27%)d1.42(58.73%) -0.000000000 - 0.962073243
91 RY*(16)C3 s(0.00%)p1.00(7.22%)d12.84(92.78%) -0.000000000 - 3.102395126
92 RY*(17)C3 s(0.00%)p1.00(65.63%)d0.52(34.37%) 0.000000000 - 0.752388688
93 RY*(18)C3 s(0.00%)p1.00(3.67%)d26.26(96.33%) -0.000000000 - 2.557755073
94 RY*(19)C3 s(3.08%)p17.96(55.24%)d13.55(41.68%) 0.000003415 - 1.565192160
95 RY*(20)C3 s(4.41%)p12.16(53.60%)d9.53(41.99%) 0.000004123 - 1.585928768
96 RY*(21)C3 s(6.15%)p1.48(9.11%)d13.77(84.73%) 0.000005067 - 2.850549416
97 RY*(22)C3 s(14.55%)p0.09(1.35%)d5.78(84.10%) 0.000000861 - 3.245655174
98 RY*(1)C4 s(1.38%)p68.24(93.92%)d3.42(4.71%) 0.005294182 - 0.957513391
99 RY*(2)C4 s(47.91%)p1.01(48.55%)d0.07(3.54%) 0.001660143 - 1.446980169
100 RY*(3)C4 s(12.29%)p4.34(53.30%)d2.80(34.41%) 0.000409095 - 1.176157257
101 RY*(4)C4 s(11.91%)p1.02(12.14%)d6.38(75.95%) 0.000147097 - 1.491583373
102 RY*(5)C4 s(0.00%)p1.00(30.30%)d2.30(69.70%) 0.000156955 - 0.647649253
103 RY*(6)C4 s(0.00%)p1.00(61.99%)d0.61(38.01%) 0.000049390 - 0.678388835
104 RY*(7)C4 s(29.66%)p1.40(41.66%)d0.97(28.67%) 0.000047938 - 1.055954020
105 RY*(8)C4 s(11.92%)p3.30(39.36%)d4.09(48.71%) 0.000041103 - 1.283522674
106 RY*(9)C4 s(10.90%)p8.09(88.14%)d0.09(0.96%) 0.000002386 - 2.990441729
107 RY*(10)C4 s(1.32%)p36.42(48.18%)d38.17(50.50%) 0.000004381 - 1.432927895
108 RY*(11)C4 s(0.00%)p1.00(82.47%)d0.21(17.53%) -0.000000000 - 0.476194870
109 RY*(12)C4 s(0.00%)p1.00(88.29%)d0.13(11.71%) -0.000000000 - 2.670523830
110 RY*(13)C4 s(17.80%)p1.43(25.43%)d3.19(56.77%) 0.000003302 - 1.596975468
111 RY*(14)C4 s(5.14%)p0.60(3.09%)d17.87(91.77%) 0.000002585 - 3.056126744
112 RY*(15)C4 s(0.00%)p1.00(18.73%)d4.34(81.27%) -0.000000000 - 1.280808005
113 RY*(16)C4 s(0.00%)p1.00(9.98%)d9.02(90.02%) -0.000000000 - 2.766028972
114 RY*(17)C4 s(7.17%)p11.06(79.31%)d1.89(13.52%) 0.000003452 - 2.883464033
115 RY*(18)C4 s(0.00%)p1.00(8.30%)d11.04(91.70%) -0.000000000 - 3.111626124
116 RY*(19)C4 s(3.19%)p1.57(5.02%)d28.77(91.79%) 0.000008236 - 2.183832606
117 RY*(20)C4 s(99.26%)p0.00(0.35%)d0.00(0.38%) 0.000000338 - 22.629358992
118 RY*(21)C4 s(38.35%)p1.56(59.82%)d0.05(1.83%) 0.000008540 - 0.345423215
119 RY*(22)C4 s(1.75%)p1.22(2.13%)d55.06(96.12%) 0.000001762 - 3.138183664
120 RY*(1)H5 s(96.46%)p0.04(3.54%) 0.000893090 - 0.724330466
121 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000182789 - 1.798871296
122 RY*(3)H5 s(83.35%)p0.20(16.65%) 0.000146089 - 2.185294900
123 RY*(4)H5 s(16.95%)p4.90(83.05%) 0.000055366 - 2.297472973
124 RY*(5)H5 s(3.28%)p29.46(96.72%) 0.000024200 - 2.663653390
125 RY*(1)H6 s(99.93%)p0.00(0.07%) 0.001737992 - 0.800636970
126 RY*(2)H6 s(0.00%)p1.00(100.00%) 0.000203239 - 1.808767795
127 RY*(3)H6 s(85.58%)p0.17(14.42%) 0.000150025 - 2.195781954
128 RY*(4)H6 s(4.26%)p22.49(95.74%) 0.000125612 - 2.294343395
129 RY*(5)H6 s(10.27%)p8.74(89.73%) 0.000030845 - 2.591057221
130 RY*(1)H7 s(96.47%)p0.04(3.53%) 0.000820611 - 0.935404090
131 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000209494 - 1.843498767
132 RY*(3)H7 s(66.76%)p0.50(33.24%) 0.000155544 - 2.258441789
133 RY*(4)H7 s(34.03%)p1.94(65.97%) 0.000066790 - 2.359683200
134 RY*(5)H7 s(2.78%)p34.98(97.22%) 0.000042783 - 2.545874643
135 RY*(1)O8 s(0.39%)p99.99(98.38%)d3.15(1.23%) 0.004897270 - 0.762920706
136 RY*(2)O8 s(77.86%)p0.13(9.86%)d0.16(12.29%) 0.000824724 - 1.601493854
137 RY*(3)O8 s(0.00%)p1.00(94.83%)d0.05(5.17%) 0.000744799 - 0.671315881
138 RY*(4)O8 s(3.87%)p22.20(85.85%)d2.66(10.29%) 0.000326793 - 0.804848813
139 RY*(5)O8 s(10.09%)p1.72(17.40%)d7.18(72.50%) 0.000120094 - 2.172562252
140 RY*(6)O8 s(4.66%)p6.91(32.15%)d13.57(63.19%) 0.000093258 - 1.722373438
141 RY*(7)O8 s(0.00%)p1.00(4.49%)d21.26(95.51%) 0.000078048 - 1.600609081
142 RY*(8)O8 s(3.93%)p20.69(81.21%)d3.79(14.87%) 0.000050320 - 1.558615135
143 RY*(9)O8 s(8.33%)p9.71(80.96%)d1.28(10.71%) 0.000017698 - 2.115864955
144 RY*(10)O8 s(3.88%)p5.46(21.14%)d19.35(74.98%) 0.000027362 - 2.805371986
145 RY*(11)O8 s(0.00%)p1.00(97.15%)d0.03(2.85%) 0.000000000 - 1.046229783
146 RY*(12)O8 s(0.00%)p1.00(99.96%)d0.00(0.04%) -0.000000000 - 4.956334087
147 RY*(13)O8 s(84.75%)p0.04(3.69%)d0.14(11.57%) 0.000001052 - 1.267719426
148 RY*(14)O8 s(0.66%)p4.52(3.00%)d99.99(96.34%) 0.000000448 - 6.469677768
149 RY*(15)O8 s(0.00%)p1.00(1.24%)d79.74(98.76%) -0.000000000 - 1.590266946
150 RY*(16)O8 s(0.00%)p1.00(2.30%)d42.53(97.70%) -0.000000000 - 6.713296365
151 RY*(17)O8 s(99.91%)p0.00(0.07%)d0.00(0.02%) 0.000000008 - 49.526471586
152 RY*(18)O8 s(0.00%)p1.00(0.41%)d99.99(99.59%) 0.000000000 - 6.601290829
153 RY*(19)O8 s(0.31%)p99.99(97.83%)d6.09(1.87%) 0.000000108 - 5.019833368
154 RY*(20)O8 s(0.14%)p8.02(1.14%)d99.99(98.72%) 0.000000102 - 6.763332966
155 RY*(21)O8 s(1.27%)p52.63(67.01%)d24.91(31.71%) 0.000000139 - 3.580900582
156 RY*(22)O8 s(0.01%)p1.00(1.13%)d87.32(98.86%) 0.000000009 - 6.731321667
157 RY*(1)H9 s(98.21%)p0.02(1.79%) 0.001299266 - 0.911870052
158 RY*(2)H9 s(54.00%)p0.85(46.00%) 0.000119985 - 2.100981035
159 RY*(3)H9 s(0.00%)p1.00(100.00%) 0.000117621 - 1.892218350
160 RY*(4)H9 s(25.05%)p2.99(74.95%) 0.000082369 - 2.253308023
161 RY*(5)H9 s(22.76%)p3.39(77.24%) 0.000029031 - 2.329718728
162 RY*(1)H10 s(93.79%)p0.07(6.21%) 0.000798757 - 0.739275142
163 RY*(2)H10 s(22.63%)p3.42(77.37%) 0.000115568 - 1.946778567
164 RY*(3)H10 s(2.22%)p43.95(97.78%) 0.000115882 - 1.936118967
165 RY*(4)H10 s(76.29%)p0.31(23.71%) 0.000068754 - 2.235181912
166 RY*(5)H10 s(5.08%)p18.67(94.92%) 0.000027324 - 2.582287511
167 RY*(1)H11 s(93.79%)p0.07(6.21%) 0.000798757 - 0.739275142
168 RY*(2)H11 s(22.63%)p3.42(77.37%) 0.000115568 - 1.946778567
169 RY*(3)H11 s(2.22%)p43.95(97.78%) 0.000115882 - 1.936118967
170 RY*(4)H11 s(76.29%)p0.31(23.71%) 0.000068754 - 2.235181912
171 RY*(5)H11 s(5.08%)p18.67(94.92%) 0.000027324 - 2.582287511

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.990041742 - -0.647988222
2 BD(1)C1-H9 3, 4 1.989679254 - -0.516520513
3 BD(1)C1-H10 5, 6 1.970388734 - -0.518861112
4 BD(1)C1-H11 7, 8 1.970388734 - -0.518861112
5 BD(1)C2-C3 9, 10 1.981189286 - -0.662707325
6 BD(1)C2-O8 11, 12 1.995946052 - -1.084551924
7 BD(2)C2-O8 13, 14 1.975953999 - -0.381392919
8 BD(1)C3-C4 15, 16 1.989098252 - -0.771422243
9 BD(2)C3-C4 17, 18 1.911559985 - -0.291954712
10 BD(1)C3-H7 19, 20 1.977902465 - -0.534610193
11 BD(1)C4-H5 21, 22 1.984860577 - -0.541657698
12 BD(1)C4-H6 23, 24 1.982923381 - -0.533486734
13 CR(1)C1 25 1.999280240 - -10.038957100
14 CR(1)C2 26 1.999350271 - -10.142728576
15 CR(1)C3 27 1.999071827 - -10.049828433
16 CR(1)C4 28 1.999195947 - -10.049184010
17 CR(1)O8 29 1.999751742 - -18.848404088
18 LP(1)O8 30 1.978696778 - -0.690567585
19 LP(2)O8 31 1.888692202 - -0.268244156
20 RY*(1)C1 32 0.002501696 - 0.785510388
21 RY*(2)C1 33 0.001218085 - 0.798727712
22 RY*(3)C1 34 0.000318664 - 0.854823353
23 RY*(4)C1 35 0.000274101 - 1.112102280
24 RY*(5)C1 36 0.000177393 - 0.666127474
25 RY*(6)C1 37 0.000112097 - 1.242407420
26 RY*(7)C1 38 0.000085608 - 2.661153592
27 RY*(8)C1 39 0.000014889 - 1.259737222
28 RY*(9)C1 40 0.000015028 - 0.620054293
29 RY*(10)C1 41 0.000000024 - 22.900508044
30 RY*(11)C1 42 -0.000000000 - 0.406030289
31 RY*(12)C1 43 -0.000000000 - 3.077613163
32 RY*(13)C1 44 0.000003076 - 2.850547673
33 RY*(14)C1 45 0.000000413 - 3.296133570
34 RY*(15)C1 46 -0.000000000 - 0.984577603
35 RY*(16)C1 47 0.000000000 - 2.718000530
36 RY*(17)C1 48 0.000005464 - 1.671331022
37 RY*(18)C1 49 -0.000000000 - 3.057688884
38 RY*(19)C1 50 0.000007044 - 1.064180687
39 RY*(20)C1 51 0.000002773 - 3.240361068
40 RY*(21)C1 52 0.000008559 - 1.298810861
41 RY*(22)C1 53 0.000000868 - 3.278709635
42 RY*(1)C2 54 0.016801636 - 0.959843605
43 RY*(2)C2 55 0.005276426 - 1.355711084
44 RY*(3)C2 56 0.002152861 - 2.438390256
45 RY*(4)C2 57 0.001503607 - 1.585864582
46 RY*(5)C2 58 0.000827734 - 1.709778283
47 RY*(6)C2 59 0.000570966 - 1.776935372
48 RY*(7)C2 60 0.000327458 - 1.779094356
49 RY*(8)C2 61 0.000235432 - 1.818185814
50 RY*(9)C2 62 0.000132754 - 1.927946923
51 RY*(10)C2 63 0.000073707 - 6.831754701
52 RY*(11)C2 64 0.000024161 - 2.933034166
53 RY*(12)C2 65 0.000010917 - 3.089315764
54 RY*(13)C2 66 0.000001372 - 2.309575111
55 RY*(14)C2 67 0.000000000 - 0.423344976
56 RY*(15)C2 68 -0.000000000 - 1.753124928
57 RY*(16)C2 69 0.000000000 - 2.518128189
58 RY*(17)C2 70 0.000006320 - 2.730075104
59 RY*(18)C2 71 -0.000000000 - 2.967578324
60 RY*(19)C2 72 0.000001671 - 14.117970344
61 RY*(20)C2 73 0.000000837 - 3.117539250
62 RY*(21)C2 74 0.000000000 - 2.664873425
63 RY*(22)C2 75 0.000000434 - 3.711109954
64 RY*(1)C3 76 0.005065498 - 1.115914327
65 RY*(2)C3 77 0.002905620 - 1.143103691
66 RY*(3)C3 78 0.001486926 - 1.133436459
67 RY*(4)C3 79 0.000905689 - 0.691522860
68 RY*(5)C3 80 0.000499632 - 1.434274610
69 RY*(6)C3 81 0.000224741 - 1.675275821
70 RY*(7)C3 82 0.000127278 - 0.984497477
71 RY*(8)C3 83 0.000112244 - 1.317023111
72 RY*(9)C3 84 0.000068092 - 2.713007641
73 RY*(10)C3 85 0.000064888 - 2.928909046
74 RY*(11)C3 86 0.000038570 - 1.565158374
75 RY*(12)C3 87 -0.000000000 - 2.627439672
76 RY*(13)C3 88 0.000000271 - 22.038754311
77 RY*(14)C3 89 0.000001303 - 2.858458692
78 RY*(15)C3 90 -0.000000000 - 0.962073243
79 RY*(16)C3 91 -0.000000000 - 3.102395126
80 RY*(17)C3 92 0.000000000 - 0.752388688
81 RY*(18)C3 93 -0.000000000 - 2.557755073
82 RY*(19)C3 94 0.000003415 - 1.565192160
83 RY*(20)C3 95 0.000004123 - 1.585928768
84 RY*(21)C3 96 0.000005067 - 2.850549416
85 RY*(22)C3 97 0.000000861 - 3.245655174
86 RY*(1)C4 98 0.005294182 - 0.957513391
87 RY*(2)C4 99 0.001660143 - 1.446980169
88 RY*(3)C4 100 0.000409095 - 1.176157257
89 RY*(4)C4 101 0.000147097 - 1.491583373
90 RY*(5)C4 102 0.000156955 - 0.647649253
91 RY*(6)C4 103 0.000049390 - 0.678388835
92 RY*(7)C4 104 0.000047938 - 1.055954020
93 RY*(8)C4 105 0.000041103 - 1.283522674
94 RY*(9)C4 106 0.000002386 - 2.990441729
95 RY*(10)C4 107 0.000004381 - 1.432927895
96 RY*(11)C4 108 -0.000000000 - 0.476194870
97 RY*(12)C4 109 -0.000000000 - 2.670523830
98 RY*(13)C4 110 0.000003302 - 1.596975468
99 RY*(14)C4 111 0.000002585 - 3.056126744
100 RY*(15)C4 112 -0.000000000 - 1.280808005
101 RY*(16)C4 113 -0.000000000 - 2.766028972
102 RY*(17)C4 114 0.000003452 - 2.883464033
103 RY*(18)C4 115 -0.000000000 - 3.111626124
104 RY*(19)C4 116 0.000008236 - 2.183832606
105 RY*(20)C4 117 0.000000338 - 22.629358992
106 RY*(21)C4 118 0.000008540 - 0.345423215
107 RY*(22)C4 119 0.000001762 - 3.138183664
108 RY*(1)H5 120 0.000893090 - 0.724330466
109 RY*(2)H5 121 0.000182789 - 1.798871296
110 RY*(3)H5 122 0.000146089 - 2.185294900
111 RY*(4)H5 123 0.000055366 - 2.297472973
112 RY*(5)H5 124 0.000024200 - 2.663653390
113 RY*(1)H6 125 0.001737992 - 0.800636970
114 RY*(2)H6 126 0.000203239 - 1.808767795
115 RY*(3)H6 127 0.000150025 - 2.195781954
116 RY*(4)H6 128 0.000125612 - 2.294343395
117 RY*(5)H6 129 0.000030845 - 2.591057221
118 RY*(1)H7 130 0.000820611 - 0.935404090
119 RY*(2)H7 131 0.000209494 - 1.843498767
120 RY*(3)H7 132 0.000155544 - 2.258441789
121 RY*(4)H7 133 0.000066790 - 2.359683200
122 RY*(5)H7 134 0.000042783 - 2.545874643
123 RY*(1)O8 135 0.004897270 - 0.762920706
124 RY*(2)O8 136 0.000824724 - 1.601493854
125 RY*(3)O8 137 0.000744799 - 0.671315881
126 RY*(4)O8 138 0.000326793 - 0.804848813
127 RY*(5)O8 139 0.000120094 - 2.172562252
128 RY*(6)O8 140 0.000093258 - 1.722373438
129 RY*(7)O8 141 0.000078048 - 1.600609081
130 RY*(8)O8 142 0.000050320 - 1.558615135
131 RY*(9)O8 143 0.000017698 - 2.115864955
132 RY*(10)O8 144 0.000027362 - 2.805371986
133 RY*(11)O8 145 0.000000000 - 1.046229783
134 RY*(12)O8 146 -0.000000000 - 4.956334087
135 RY*(13)O8 147 0.000001052 - 1.267719426
136 RY*(14)O8 148 0.000000448 - 6.469677768
137 RY*(15)O8 149 -0.000000000 - 1.590266946
138 RY*(16)O8 150 -0.000000000 - 6.713296365
139 RY*(17)O8 151 0.000000008 - 49.526471586
140 RY*(18)O8 152 0.000000000 - 6.601290829
141 RY*(19)O8 153 0.000000108 - 5.019833368
142 RY*(20)O8 154 0.000000102 - 6.763332966
143 RY*(21)O8 155 0.000000139 - 3.580900582
144 RY*(22)O8 156 0.000000009 - 6.731321667
145 RY*(1)H9 157 0.001299266 - 0.911870052
146 RY*(2)H9 158 0.000119985 - 2.100981035
147 RY*(3)H9 159 0.000117621 - 1.892218350
148 RY*(4)H9 160 0.000082369 - 2.253308023
149 RY*(5)H9 161 0.000029031 - 2.329718728
150 RY*(1)H10 162 0.000798757 - 0.739275142
151 RY*(2)H10 163 0.000115568 - 1.946778567
152 RY*(3)H10 164 0.000115882 - 1.936118967
153 RY*(4)H10 165 0.000068754 - 2.235181912
154 RY*(5)H10 166 0.000027324 - 2.582287511
155 RY*(1)H11 167 0.000798757 - 0.739275142
156 RY*(2)H11 168 0.000115568 - 1.946778567
157 RY*(3)H11 169 0.000115882 - 1.936118967
158 RY*(4)H11 170 0.000068754 - 2.235181912
159 RY*(5)H11 171 0.000027324 - 2.582287511
160 BD*(1)C1-C2 0.054684546 - 0.379269659
161 BD*(1)C1-H9 0.004086362 - 0.396978530
162 BD*(1)C1-H10 0.005593297 - 0.374250370
163 BD*(1)C1-H11 0.005593297 - 0.374250370
164 BD*(1)C2-C3 0.069266991 - 0.416843771
165 BD*(1)C2-O8 0.014176030 - 0.611212455
166 BD*(2)C2-O8 0.132606274 - 0.010523638
167 BD*(1)C3-C4 0.007829881 - 0.628681928
168 BD*(2)C3-C4 0.016244718 - 0.022741078
169 BD*(1)C3-H7 0.017982227 - 0.418770920
170 BD*(1)C4-H5 0.007687918 - 0.412858776
171 BD*(1)C4-H6 0.012300267 - 0.420151961

Quote

A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR.