WebMO Job Summary

122264: C4H4O3 succinic anhydride C2v, 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 C4H4O3
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -380.649286188 Hartree
Dipole Moment 4.6174 Debye
Server class (123033)
CPU time 27.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.9393411 0.19811509401
b 2.3594092 0.07870141950
c 1.7243863 0.05751933559

Partial Charges

Atom Symbol Charge
1 C -0.176586  
2 C -0.176586  
3 C 0.508860  
4 O -0.415187  
5 C 0.508860  
6 O -0.418281  
7 O -0.418281  
8 H 0.146801  
9 H 0.146801  
10 H 0.146801  
11 H 0.146801  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -19.21174
2 B2 2 - -19.14829
3 A1 2 - -19.14828
4 B2 2 - -10.33694
5 A1 2 - -10.33692
6 A1 2 - -10.22683
7 B2 2 - -10.22659
8 A1 2 - -1.15995
9 B2 2 - -1.09752
10 A1 2 - -1.0577
11 A1 2 - -0.84681
12 B2 2 - -0.73224
13 B2 2 - -0.66738
14 A1 2 - -0.59455
15 B1 2 - -0.54452
16 A1 2 - -0.50958
17 B2 2 - -0.49693
18 B1 2 - -0.46501
19 A2 2 - -0.45837
20 A1 2 - -0.4537
21 B2 2 - -0.45355
22 A1 2 - -0.41311
23 A2 2 - -0.38544
24 B1 2 - -0.3524
25 A1 2 - -0.32953
26 B2 2 - -0.30182
27 A2 0 - -0.04549
28 B1 0 - -0.0284
29 A1 0 - -0.01767
30 B2 0 - 0.0165
31 A1 0 - 0.02232
32 B1 0 - 0.02361
33 A1 0 - 0.05488
34 A1 0 - 0.05927
35 B2 0 - 0.05978
36 A2 0 - 0.06842
37 B1 0 - 0.0703
38 B2 0 - 0.10431
39 A1 0 - 0.10618
40 B2 0 - 0.1126
41 A1 0 - 0.11508
42 A2 0 - 0.11774
43 B2 0 - 0.12575
44 B1 0 - 0.14969
45 B2 0 - 0.16754
46 A1 0 - 0.17014
47 B2 0 - 0.18903
48 A1 0 - 0.19133
49 B1 0 - 0.2299
50 A2 0 - 0.23646
51 B2 0 - 0.23755
52 A1 0 - 0.23761
53 A1 0 - 0.24787
54 B1 0 - 0.26274
55 B2 0 - 0.27669
56 A1 0 - 0.27923
57 B2 0 - 0.29032
58 A1 0 - 0.29382
59 A1 0 - 0.30131
60 A2 0 - 0.3098
61 B2 0 - 0.3168
62 A1 0 - 0.32774
63 B2 0 - 0.33751
64 B1 0 - 0.37795
65 A1 0 - 0.38469
66 B2 0 - 0.39122
67 B2 0 - 0.4188
68 B2 0 - 0.42935
69 A1 0 - 0.44875
70 A1 0 - 0.48331
71 B1 0 - 0.48929
72 A2 0 - 0.49117
73 B1 0 - 0.54694
74 B2 0 - 0.55697
75 A2 0 - 0.56731
76 B2 0 - 0.57967
77 A1 0 - 0.61257
78 A2 0 - 0.62682
79 A1 0 - 0.63992
80 B1 0 - 0.68232
81 A1 0 - 0.68361
82 B2 0 - 0.69522
83 B1 0 - 0.69712
84 B2 0 - 0.70472
85 B2 0 - 0.7521
86 A1 0 - 0.75539
87 B2 0 - 0.79125
88 A1 0 - 0.82136
89 A2 0 - 0.83911
90 B1 0 - 0.95169
91 A1 0 - 0.95576
92 A2 0 - 0.99138
93 A1 0 - 0.99965
94 B1 0 - 1.0584
95 B2 0 - 1.0584
96 A2 0 - 1.06433
97 A1 0 - 1.0816
98 B2 0 - 1.08886
99 B1 0 - 1.08886
100 A1 0 - 1.10664
101 B2 0 - 1.10971
102 B1 0 - 1.12711
103 A1 0 - 1.14224
104 B2 0 - 1.15422
105 A1 0 - 1.15591
106 A2 0 - 1.1622
107 A1 0 - 1.19063
108 B2 0 - 1.23372
109 A2 0 - 1.27011
110 B2 0 - 1.30448
111 A1 0 - 1.36331
112 B2 0 - 1.37694
113 B2 0 - 1.41011
114 A1 0 - 1.44235
115 B2 0 - 1.50716
116 A2 0 - 1.53435
117 B1 0 - 1.56853
118 A1 0 - 1.60579
119 B1 0 - 1.64718
120 B2 0 - 1.66045
121 A1 0 - 1.66946
122 A1 0 - 1.74402
123 A2 0 - 1.77368
124 B1 0 - 1.79212
125 B1 0 - 1.82345
126 A1 0 - 1.83279
127 B2 0 - 1.85051
128 B2 0 - 1.90295
129 A2 0 - 1.91088
130 B1 0 - 2.06659
131 B2 0 - 2.08621
132 A2 0 - 2.11135
133 A1 0 - 2.11601
134 A1 0 - 2.19588
135 B1 0 - 2.24085
136 A1 0 - 2.25676
137 B2 0 - 2.29392
138 A1 0 - 2.30438
139 B2 0 - 2.35894
140 A2 0 - 2.38387
141 B2 0 - 2.42445
142 A2 0 - 2.51136
143 A1 0 - 2.55315
144 B2 0 - 2.56199
145 B2 0 - 2.63725
146 B1 0 - 2.64215
147 A1 0 - 2.65872
148 B1 0 - 2.72691
149 A2 0 - 2.77695
150 A1 0 - 2.78911
151 B2 0 - 2.83169
152 A1 0 - 2.88809
153 A2 0 - 2.91892
154 B2 0 - 3.08079
155 B1 0 - 3.13188
156 A1 0 - 3.19436
157 B1 0 - 3.27648
158 A1 0 - 3.28306
159 A2 0 - 3.29029
160 B1 0 - 3.33458
161 A1 0 - 3.34023
162 A2 0 - 3.35406
163 B2 0 - 3.3775
164 B2 0 - 3.4197
165 A2 0 - 3.45905
166 A1 0 - 3.49966
167 B1 0 - 3.52116
168 A1 0 - 3.52861
169 B2 0 - 3.54296
170 B2 0 - 3.57728
171 A1 0 - 3.62823
172 A2 0 - 3.64287
173 B2 0 - 3.68933
174 B2 0 - 3.72717
175 A1 0 - 3.80648
176 A1 0 - 3.86763
177 B1 0 - 4.11608
178 B2 0 - 4.1216
179 A1 0 - 4.21819
180 A2 0 - 4.3008
181 B2 0 - 4.40291
182 B2 0 - 4.55418
183 B1 0 - 4.94838
184 B1 0 - 5.01466
185 A2 0 - 5.05877
186 A1 0 - 5.1466
187 B2 0 - 5.18598
188 A1 0 - 5.38662
189 B2 0 - 5.68905
190 A1 0 - 6.01278
191 B2 0 - 6.17225
192 A2 0 - 6.73426
193 B1 0 - 6.77067
194 A1 0 - 6.81426
195 B2 0 - 6.84298
196 B1 0 - 6.85645
197 A2 0 - 7.00173
198 A1 0 - 7.02443
199 B1 0 - 7.05509
200 A2 0 - 7.08451
201 A1 0 - 7.10058
202 B2 0 - 7.19445
203 A1 0 - 7.19726
204 B2 0 - 7.22079
205 B2 0 - 7.46367
206 A1 0 - 7.49767
207 B2 0 - 23.88466
208 A1 0 - 23.94953
209 A1 0 - 24.07788
210 B2 0 - 24.15174
211 A1 0 - 49.94366
212 A1 0 - 49.97305
213 B2 0 - 50.05539
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.49991  
2 C -0.49991  
3 C 0.82481  
4 O -0.55168  
5 C 0.82481  
6 O -0.53434  
7 O -0.53434  
8 H 0.24264  
9 H 0.24264  
10 H 0.24264  
11 H 0.24264  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999224971 - -10.088322405
2 C1 Val(2S) 1.062145297 - -0.294950511
3 C1 Ryd(4S) 0.001083257 - 1.073483289
4 C1 Ryd(3S) 0.000233283 - 0.991479120
5 C1 Ryd(5S) 0.000003195 - 23.098417140
6 C1 Val(2p) 1.236615311 - -0.149852342
7 C1 Ryd(4p) 0.001978100 - 0.688223859
8 C1 Ryd(3p) 0.000154970 - 0.218898093
9 C1 Ryd(5p) 0.000027147 - 3.044260761
10 C1 Val(2p) 1.069053324 - -0.141254186
11 C1 Ryd(4p) 0.002660317 - 0.640431669
12 C1 Ryd(3p) 0.000381993 - 0.430482970
13 C1 Ryd(5p) 0.000159138 - 3.026536003
14 C1 Val(2p) 1.117322801 - -0.156510292
15 C1 Ryd(4p) 0.001609043 - 0.619813738
16 C1 Ryd(3p) 0.000267902 - 0.322485741
17 C1 Ryd(5p) 0.000101213 - 2.947964639
18 C1 Ryd(3d) 0.000930851 - 1.291435916
19 C1 Ryd(4d) 0.000242500 - 3.169955722
20 C1 Ryd(3d) 0.000397906 - 1.311644462
21 C1 Ryd(4d) 0.000215365 - 3.197627585
22 C1 Ryd(3d) 0.000578282 - 1.442091908
23 C1 Ryd(4d) 0.000244505 - 3.311998662
24 C1 Ryd(3d) 0.001874282 - 1.520308188
25 C1 Ryd(4d) 0.000097883 - 3.374380285
26 C1 Ryd(3d) 0.002175532 - 1.654633348
27 C1 Ryd(4d) 0.000132034 - 3.432460702
28 C2 Cor(1S) 1.999224971 - -10.088322405
29 C2 Val(2S) 1.062145297 - -0.294950511
30 C2 Ryd(4S) 0.001083257 - 1.073483287
31 C2 Ryd(3S) 0.000233283 - 0.991479095
32 C2 Ryd(5S) 0.000003195 - 23.098417168
33 C2 Val(2p) 1.236615311 - -0.149852342
34 C2 Ryd(4p) 0.001978100 - 0.688223859
35 C2 Ryd(3p) 0.000154970 - 0.218898093
36 C2 Ryd(5p) 0.000027147 - 3.044260761
37 C2 Val(2p) 1.069053324 - -0.141254186
38 C2 Ryd(4p) 0.002660317 - 0.640431669
39 C2 Ryd(3p) 0.000381993 - 0.430482970
40 C2 Ryd(5p) 0.000159138 - 3.026536003
41 C2 Val(2p) 1.117322801 - -0.156510292
42 C2 Ryd(4p) 0.001609043 - 0.619813738
43 C2 Ryd(3p) 0.000267902 - 0.322485741
44 C2 Ryd(5p) 0.000101213 - 2.947964639
45 C2 Ryd(3d) 0.000930851 - 1.291435916
46 C2 Ryd(4d) 0.000242500 - 3.169955722
47 C2 Ryd(3d) 0.000397906 - 1.311644462
48 C2 Ryd(4d) 0.000215365 - 3.197627585
49 C2 Ryd(3d) 0.000578282 - 1.442091908
50 C2 Ryd(4d) 0.000244505 - 3.311998662
51 C2 Ryd(3d) 0.001874282 - 1.520308188
52 C2 Ryd(4d) 0.000097883 - 3.374380285
53 C2 Ryd(3d) 0.002175532 - 1.654633348
54 C2 Ryd(4d) 0.000132034 - 3.432460702
55 C3 Cor(1S) 1.999393418 - -10.223640445
56 C3 Val(2S) 0.784091253 - -0.182501777
57 C3 Ryd(3S) 0.005785231 - 0.781554453
58 C3 Ryd(4S) 0.000121730 - 1.002519484
59 C3 Ryd(5S) 0.000056089 - 22.333364453
60 C3 Val(2p) 0.751511378 - -0.163807924
61 C3 Ryd(4p) 0.001279482 - 0.781761223
62 C3 Ryd(3p) 0.000309414 - 0.344870688
63 C3 Ryd(5p) 0.000183842 - 2.403224618
64 C3 Val(2p) 0.721307168 - -0.037714993
65 C3 Ryd(4p) 0.014089623 - 1.186983071
66 C3 Ryd(3p) 0.000456547 - 0.528551379
67 C3 Ryd(5p) 0.000103346 - 2.589331462
68 C3 Val(2p) 0.879416343 - -0.085095199
69 C3 Ryd(4p) 0.008940796 - 1.270555744
70 C3 Ryd(3p) 0.000496102 - 0.523598743
71 C3 Ryd(5p) 0.000224749 - 2.220487171
72 C3 Ryd(4d) 0.001735548 - 2.743156074
73 C3 Ryd(3d) 0.000155245 - 2.600367428
74 C3 Ryd(3d) 0.000686735 - 2.471380640
75 C3 Ryd(4d) 0.000043878 - 2.540295283
76 C3 Ryd(4d) 0.002089406 - 3.276291600
77 C3 Ryd(3d) 0.000070334 - 3.099815767
78 C3 Ryd(4d) 0.001146811 - 3.009302875
79 C3 Ryd(3d) 0.000192148 - 2.986782865
80 C3 Ryd(3d) 0.001231414 - 2.934936750
81 C3 Ryd(4d) 0.000070652 - 3.136945714
82 O4 Cor(1S) 1.999696174 - -19.004735318
83 O4 Val(2S) 1.656561417 - -0.945201672
84 O4 Ryd(3S) 0.002884573 - 0.577662623
85 O4 Ryd(4S) 0.000224574 - 1.769699687
86 O4 Ryd(5S) 0.000000248 - 49.495280745
87 O4 Val(2p) 1.720146490 - -0.363966486
88 O4 Ryd(3p) 0.000609869 - 0.401945600
89 O4 Ryd(4p) 0.000602286 - 0.873456356
90 O4 Ryd(5p) 0.000014621 - 4.878079921
91 O4 Val(2p) 1.401188471 - -0.357573700
92 O4 Ryd(3p) 0.002405890 - 0.850565631
93 O4 Ryd(4p) 0.000221193 - 1.134986992
94 O4 Ryd(5p) 0.000088168 - 5.258866546
95 O4 Val(2p) 1.743326938 - -0.385203602
96 O4 Ryd(3p) 0.003305769 - 0.421800848
97 O4 Ryd(4p) 0.000421195 - 1.052948437
98 O4 Ryd(5p) 0.000144205 - 5.104449726
99 O4 Ryd(3d) 0.000140896 - 1.532611931
100 O4 Ryd(4d) 0.000030745 - 6.770059576
101 O4 Ryd(3d) 0.005916696 - 1.464195545
102 O4 Ryd(4d) 0.000034230 - 6.733033640
103 O4 Ryd(3d) 0.007138618 - 2.214959297
104 O4 Ryd(4d) 0.000078264 - 7.069347883
105 O4 Ryd(3d) 0.001481873 - 1.802963737
106 O4 Ryd(4d) 0.000030300 - 6.884862967
107 O4 Ryd(3d) 0.004941225 - 1.694807382
108 O4 Ryd(4d) 0.000043330 - 6.870642180
109 C5 Cor(1S) 1.999393418 - -10.223640445
110 C5 Val(2S) 0.784091253 - -0.182501777
111 C5 Ryd(3S) 0.005785231 - 0.781554453
112 C5 Ryd(4S) 0.000121730 - 1.002519526
113 C5 Ryd(5S) 0.000056089 - 22.333364411
114 C5 Val(2p) 0.751511378 - -0.163807924
115 C5 Ryd(4p) 0.001279482 - 0.781761223
116 C5 Ryd(3p) 0.000309414 - 0.344870688
117 C5 Ryd(5p) 0.000183842 - 2.403224618
118 C5 Val(2p) 0.721307168 - -0.037714993
119 C5 Ryd(4p) 0.014089623 - 1.186983071
120 C5 Ryd(3p) 0.000456547 - 0.528551379
121 C5 Ryd(5p) 0.000103346 - 2.589331462
122 C5 Val(2p) 0.879416343 - -0.085095199
123 C5 Ryd(4p) 0.008940796 - 1.270555744
124 C5 Ryd(3p) 0.000496102 - 0.523598743
125 C5 Ryd(5p) 0.000224749 - 2.220487171
126 C5 Ryd(4d) 0.001735548 - 2.743156074
127 C5 Ryd(3d) 0.000155245 - 2.600367428
128 C5 Ryd(3d) 0.000686735 - 2.471380640
129 C5 Ryd(4d) 0.000043878 - 2.540295283
130 C5 Ryd(4d) 0.002089406 - 3.276291600
131 C5 Ryd(3d) 0.000070334 - 3.099815767
132 C5 Ryd(4d) 0.001146811 - 3.009302875
133 C5 Ryd(3d) 0.000192148 - 2.986782865
134 C5 Ryd(3d) 0.001231414 - 2.934936751
135 C5 Ryd(4d) 0.000070652 - 3.136945714
136 O6 Cor(1S) 1.999712472 - -18.868649619
137 O6 Val(2S) 1.691471791 - -0.925401024
138 O6 Ryd(4S) 0.001272488 - 1.785444843
139 O6 Ryd(3S) 0.000090759 - 1.265975212
140 O6 Ryd(5S) 0.000000276 - 49.485516986
141 O6 Val(2p) 1.407643559 - -0.281368683
142 O6 Ryd(3p) 0.000633017 - 0.622825870
143 O6 Ryd(4p) 0.000016838 - 1.505779888
144 O6 Ryd(5p) 0.000013227 - 4.276930547
145 O6 Val(2p) 1.622239718 - -0.333453010
146 O6 Ryd(3p) 0.000914945 - 0.769105332
147 O6 Ryd(4p) 0.000147967 - 2.011298528
148 O6 Ryd(5p) 0.000051089 - 4.535450299
149 O6 Val(2p) 1.782473658 - -0.299291439
150 O6 Ryd(3p) 0.003599779 - 0.694520228
151 O6 Ryd(4p) 0.000039329 - 1.748640242
152 O6 Ryd(5p) 0.000020106 - 4.460089353
153 O6 Ryd(3d) 0.005003796 - 1.585641296
154 O6 Ryd(4d) 0.000022766 - 6.837551833
155 O6 Ryd(3d) 0.001319827 - 1.486746556
156 O6 Ryd(4d) 0.000017490 - 6.737897743
157 O6 Ryd(3d) 0.007116158 - 1.940721012
158 O6 Ryd(4d) 0.000055287 - 6.970858297
159 O6 Ryd(3d) 0.006343649 - 1.916830351
160 O6 Ryd(4d) 0.000035306 - 6.943461015
161 O6 Ryd(3d) 0.004038402 - 1.645538051
162 O6 Ryd(4d) 0.000051046 - 6.838057071
163 O7 Cor(1S) 1.999712472 - -18.868649619
164 O7 Val(2S) 1.691471791 - -0.925401024
165 O7 Ryd(4S) 0.001272488 - 1.785444843
166 O7 Ryd(3S) 0.000090759 - 1.265975212
167 O7 Ryd(5S) 0.000000276 - 49.485516987
168 O7 Val(2p) 1.407643559 - -0.281368683
169 O7 Ryd(3p) 0.000633017 - 0.622825870
170 O7 Ryd(4p) 0.000016838 - 1.505779888
171 O7 Ryd(5p) 0.000013227 - 4.276930546
172 O7 Val(2p) 1.622239718 - -0.333453010
173 O7 Ryd(3p) 0.000914945 - 0.769105332
174 O7 Ryd(4p) 0.000147967 - 2.011298528
175 O7 Ryd(5p) 0.000051089 - 4.535450298
176 O7 Val(2p) 1.782473658 - -0.299291439
177 O7 Ryd(3p) 0.003599779 - 0.694520228
178 O7 Ryd(4p) 0.000039329 - 1.748640243
179 O7 Ryd(5p) 0.000020106 - 4.460089353
180 O7 Ryd(3d) 0.005003796 - 1.585641296
181 O7 Ryd(4d) 0.000022766 - 6.837551833
182 O7 Ryd(3d) 0.001319827 - 1.486746556
183 O7 Ryd(4d) 0.000017490 - 6.737897743
184 O7 Ryd(3d) 0.007116158 - 1.940721012
185 O7 Ryd(4d) 0.000055287 - 6.970858297
186 O7 Ryd(3d) 0.006343649 - 1.916830351
187 O7 Ryd(4d) 0.000035306 - 6.943461015
188 O7 Ryd(3d) 0.004038402 - 1.645538051
189 O7 Ryd(4d) 0.000051046 - 6.838057071
190 H8 Val(1S) 0.755774922 - -0.001701328
191 H8 Ryd(2S) 0.000893991 - 0.703976915
192 H8 Ryd(3S) 0.000112212 - 2.049549057
193 H8 Ryd(2p) 0.000225727 - 2.497650868
194 H8 Ryd(2p) 0.000201824 - 2.242884998
195 H8 Ryd(2p) 0.000149847 - 2.196885477
196 H9 Val(1S) 0.755774922 - -0.001701328
197 H9 Ryd(2S) 0.000893991 - 0.703976915
198 H9 Ryd(3S) 0.000112212 - 2.049549057
199 H9 Ryd(2p) 0.000225727 - 2.497650868
200 H9 Ryd(2p) 0.000201824 - 2.242884998
201 H9 Ryd(2p) 0.000149847 - 2.196885477
202 H10 Val(1S) 0.755774922 - -0.001701328
203 H10 Ryd(2S) 0.000893991 - 0.703976915
204 H10 Ryd(3S) 0.000112212 - 2.049549057
205 H10 Ryd(2p) 0.000225727 - 2.497650868
206 H10 Ryd(2p) 0.000201824 - 2.242884998
207 H10 Ryd(2p) 0.000149847 - 2.196885477
208 H11 Val(1S) 0.755774922 - -0.001701328
209 H11 Ryd(2S) 0.000893991 - 0.703976915
210 H11 Ryd(3S) 0.000112212 - 2.049549057
211 H11 Ryd(2p) 0.000225727 - 2.497650868
212 H11 Ryd(2p) 0.000201824 - 2.242884998
213 H11 Ryd(2p) 0.000149847 - 2.196885477

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(28.09%)p2.56(71.77%)d0.00(0.14%) 0.994996077 - -0.163336659
2 BD(1)C2(C1) 2s(28.09%)p2.56(71.77%)d0.00(0.14%) 0.994996077 - -0.163336659
3 BD(1)C1(C5) 1s(24.22%)p3.12(75.61%)d0.01(0.17%) 1.053954217 - -0.178233013
4 BD(1)C5(C1) 5s(38.85%)p1.57(61.10%)d0.00(0.05%) 0.999863214 - -0.174259709
5 BD(1)C1(H10) 1s(23.85%)p3.19(76.08%)d0.00(0.08%) 1.222077166 - -0.192711194
6 BD(1)H10(C1) 10s(99.97%)p0.00(0.03%) 0.756024968 - -0.000060952
7 BD(1)C1(H11) 1s(23.85%)p3.19(76.08%)d0.00(0.08%) 1.222077166 - -0.192711194
8 BD(1)H11(C1) 11s(99.97%)p0.00(0.03%) 0.756024968 - -0.000060952
9 BD(1)C2(C3) 2s(24.22%)p3.12(75.61%)d0.01(0.17%) 1.053954217 - -0.178233013
10 BD(1)C3(C2) 3s(38.85%)p1.57(61.10%)d0.00(0.05%) 0.999863214 - -0.174259709
11 BD(1)C2(H8) 2s(23.85%)p3.19(76.08%)d0.00(0.08%) 1.222077166 - -0.192711194
12 BD(1)H8(C2) 8s(99.97%)p0.00(0.03%) 0.756024968 - -0.000060952
13 BD(1)C2(H9) 2s(23.85%)p3.19(76.08%)d0.00(0.08%) 1.222077166 - -0.192711194
14 BD(1)H9(C2) 9s(99.97%)p0.00(0.03%) 0.756024968 - -0.000060952
15 BD(1)C3(O4) 3s(25.65%)p2.89(74.20%)d0.01(0.14%) 0.692028905 - -0.103596799
16 BD(1)O4(C3) 4s(29.39%)p2.39(70.30%)d0.01(0.31%) 1.423758431 - -0.532786282
17 BD(1)C3(O7) 3s(35.38%)p1.82(64.52%)d0.00(0.10%) 0.700220990 - 0.010920844
18 BD(1)O7(C3) 7s(42.84%)p1.32(56.58%)d0.01(0.58%) 1.309639405 - -0.540216997
19 BD(2)C3(O7) 3s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.752798555 - -0.162742148
20 BD(2)O7(C3) 7s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.413917245 - -0.283843753
21 BD(1)O4(C5) 4s(29.39%)p2.39(70.30%)d0.01(0.31%) 1.423758431 - -0.532786282
22 BD(1)C5(O4) 5s(25.65%)p2.89(74.20%)d0.01(0.14%) 0.692028905 - -0.103596799
23 BD(1)C5(O6) 5s(35.38%)p1.82(64.52%)d0.00(0.10%) 0.700220990 - 0.010920844
24 BD(1)O6(C5) 6s(42.84%)p1.32(56.58%)d0.01(0.58%) 1.309639405 - -0.540216997
25 BD(2)C5(O6) 5s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.752798555 - -0.162742148
26 BD(2)O6(C5) 6s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.413917245 - -0.283843753
27 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999222392 - -10.088468306
28 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999222392 - -10.088468306
29 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999395645 - -10.223619576
30 CR(1)O4 s(100.00%) 1.999696061 - -19.005614677
31 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999395645 - -10.223619576
32 CR(1)O6 s(100.00%)p0.00(0.00%) 1.999710201 - -18.870216274
33 CR(1)O7 s(100.00%)p0.00(0.00%) 1.999710201 - -18.870216274
34 LP(1)O4 s(41.17%)p1.42(58.67%)d0.00(0.16%) 1.967421646 - -0.624113419
35 LP(2)O4 s(0.00%)p1.00(99.66%)d0.00(0.34%) 1.725975758 - -0.366109100
36 LP(1)O6 s(57.11%)p0.75(42.77%)d0.00(0.12%) 1.979020210 - -0.720593235
37 LP(2)O6 s(0.02%)p99.99(99.58%)d16.01(0.40%) 1.826366813 - -0.294458069
38 LP(1)O7 s(57.11%)p0.75(42.77%)d0.00(0.12%) 1.979020210 - -0.720593235
39 LP(2)O7 s(0.02%)p99.99(99.58%)d16.01(0.40%) 1.826366813 - -0.294458069
40 RY*(1)C1 s(0.22%)p99.99(86.89%)d59.93(12.90%) 0.002452613 - 0.741539327
41 RY*(2)C1 s(0.00%)p1.00(84.24%)d0.19(15.76%) 0.001874756 - 0.932951524
42 RY*(3)C1 s(14.91%)p5.13(76.49%)d0.58(8.60%) 0.001288188 - 0.924214841
43 RY*(4)C1 s(22.52%)p0.61(13.78%)d2.83(63.71%) 0.000633395 - 1.354123070
44 RY*(5)C1 s(0.00%)p1.00(5.60%)d16.85(94.40%) 0.000244638 - 1.193495850
45 RY*(6)C1 s(36.00%)p1.54(55.38%)d0.24(8.62%) 0.000243729 - 1.621005966
46 RY*(7)C1 s(0.00%)p1.00(3.60%)d26.80(96.40%) 0.000218678 - 1.202436485
47 RY*(8)C1 s(26.89%)p1.40(37.70%)d1.32(35.42%) 0.000181698 - 1.222826132
48 RY*(9)C1 s(20.34%)p2.05(41.77%)d1.86(37.89%) 0.000143914 - 1.570946843
49 RY*(10)C1 s(9.05%)p8.49(76.85%)d1.56(14.11%) 0.000099668 - 2.135636673
50 RY*(11)C1 s(3.44%)p13.93(47.90%)d14.16(48.66%) 0.000087130 - 1.561138885
51 RY*(12)C1 s(0.00%)p1.00(17.21%)d4.81(82.79%) 0.000040594 - 2.771566335
52 RY*(13)C1 s(9.78%)p2.98(29.16%)d6.24(61.06%) 0.000041483 - 1.842159169
53 RY*(14)C1 s(9.83%)p2.30(22.65%)d6.87(67.51%) 0.000022549 - 2.079136588
54 RY*(15)C1 s(0.00%)p1.00(98.07%)d0.02(1.93%) -0.000000000 - 3.111067698
55 RY*(16)C1 s(98.63%)p0.01(0.94%)d0.00(0.43%) 0.000000419 - 22.737279456
56 RY*(17)C1 s(32.01%)p1.13(36.01%)d1.00(31.98%) 0.000002189 - 1.336033537
57 RY*(18)C1 s(12.92%)p2.16(27.93%)d4.58(59.15%) 0.000004095 - 2.521676695
58 RY*(19)C1 s(0.00%)p1.00(79.26%)d0.26(20.74%) 0.000000000 - 0.563276032
59 RY*(20)C1 s(2.79%)p1.95(5.45%)d32.84(91.76%) 0.000000137 - 3.320143073
60 RY*(21)C1 s(0.00%)p1.00(12.10%)d7.26(87.90%) 0.000000000 - 3.146057575
61 RY*(22)C1 s(0.68%)p60.98(41.49%)d85.00(57.83%) 0.000003507 - 2.904872680
62 RY*(1)C2 s(0.22%)p99.99(86.89%)d59.93(12.90%) 0.002452613 - 0.741539327
63 RY*(2)C2 s(0.00%)p1.00(84.24%)d0.19(15.76%) 0.001874756 - 0.932951524
64 RY*(3)C2 s(14.91%)p5.13(76.49%)d0.58(8.60%) 0.001288188 - 0.924214841
65 RY*(4)C2 s(22.52%)p0.61(13.78%)d2.83(63.71%) 0.000633395 - 1.354123070
66 RY*(5)C2 s(0.00%)p1.00(5.60%)d16.85(94.40%) 0.000244638 - 1.193495850
67 RY*(6)C2 s(36.00%)p1.54(55.38%)d0.24(8.62%) 0.000243729 - 1.621005949
68 RY*(7)C2 s(0.00%)p1.00(3.60%)d26.80(96.40%) 0.000218678 - 1.202436485
69 RY*(8)C2 s(26.89%)p1.40(37.70%)d1.32(35.42%) 0.000181698 - 1.222826119
70 RY*(9)C2 s(20.34%)p2.05(41.77%)d1.86(37.89%) 0.000143914 - 1.570946824
71 RY*(10)C2 s(9.05%)p8.49(76.85%)d1.56(14.11%) 0.000099668 - 2.135636593
72 RY*(11)C2 s(3.44%)p13.93(47.90%)d14.16(48.66%) 0.000087130 - 1.561138934
73 RY*(12)C2 s(0.00%)p1.00(17.21%)d4.81(82.79%) 0.000040594 - 2.771566335
74 RY*(13)C2 s(9.78%)p2.98(29.16%)d6.24(61.06%) 0.000041483 - 1.842159274
75 RY*(14)C2 s(9.83%)p2.30(22.65%)d6.87(67.51%) 0.000022549 - 2.079136518
76 RY*(15)C2 s(0.00%)p1.00(98.07%)d0.02(1.93%) -0.000000000 - 3.111067698
77 RY*(16)C2 s(98.63%)p0.01(0.94%)d0.00(0.43%) 0.000000419 - 22.737279484
78 RY*(17)C2 s(32.01%)p1.13(36.01%)d1.00(31.98%) 0.000002189 - 1.336033747
79 RY*(18)C2 s(12.92%)p2.16(27.93%)d4.58(59.15%) 0.000004095 - 2.521676502
80 RY*(19)C2 s(0.00%)p1.00(79.26%)d0.26(20.74%) 0.000000000 - 0.563276032
81 RY*(20)C2 s(2.79%)p1.95(5.45%)d32.84(91.76%) 0.000000137 - 3.320143083
82 RY*(21)C2 s(0.00%)p1.00(12.10%)d7.26(87.90%) 0.000000000 - 3.146057575
83 RY*(22)C2 s(0.68%)p60.98(41.49%)d85.00(57.83%) 0.000003507 - 2.904872668
84 RY*(1)C3 s(15.07%)p5.63(84.88%)d0.00(0.05%) 0.015293291 - 1.107192149
85 RY*(2)C3 s(1.39%)p53.36(74.32%)d17.44(24.29%) 0.007478314 - 1.633234050
86 RY*(3)C3 s(3.03%)p12.14(36.77%)d19.87(60.20%) 0.002449641 - 2.373088146
87 RY*(4)C3 s(0.00%)p1.00(7.04%)d13.21(92.96%) 0.002113615 - 2.292728387
88 RY*(5)C3 s(47.03%)p0.45(21.18%)d0.68(31.79%) 0.001645425 - 1.435788113
89 RY*(6)C3 s(0.00%)p1.00(46.44%)d1.15(53.56%) 0.000911987 - 1.447793258
90 RY*(7)C3 s(35.39%)p0.41(14.38%)d1.42(50.23%) 0.000603193 - 1.760613447
91 RY*(8)C3 s(21.42%)p0.94(20.05%)d2.73(58.53%) 0.000113840 - 5.644875105
92 RY*(9)C3 s(9.38%)p6.24(58.56%)d3.42(32.05%) 0.000091369 - 1.765806959
93 RY*(10)C3 s(0.00%)p1.00(53.20%)d0.88(46.80%) 0.000061489 - 1.619047383
94 RY*(11)C3 s(8.34%)p8.15(68.03%)d2.83(23.62%) 0.000033586 - 3.085795097
95 RY*(12)C3 s(5.15%)p15.36(79.18%)d3.04(15.67%) 0.000040722 - 1.291194236
96 RY*(13)C3 s(0.00%)p1.00(2.24%)d43.57(97.76%) 0.000019876 - 2.900839766
97 RY*(14)C3 s(2.92%)p31.25(91.22%)d2.01(5.86%) 0.000005161 - 2.030148715
98 RY*(15)C3 s(0.00%)p1.00(90.12%)d0.11(9.88%) -0.000000000 - 0.594319834
99 RY*(16)C3 s(0.00%)p1.00(5.90%)d15.94(94.10%) -0.000000000 - 2.357878869
100 RY*(17)C3 s(0.00%)p1.00(95.20%)d0.05(4.80%) 0.000000000 - 2.671382682
101 RY*(18)C3 s(0.38%)p3.48(1.32%)d99.99(98.30%) 0.000004753 - 2.974774555
102 RY*(19)C3 s(76.91%)p0.10(7.82%)d0.20(15.27%) 0.000003352 - 17.374358987
103 RY*(20)C3 s(4.77%)p4.22(20.16%)d15.72(75.06%) 0.000006880 - 3.656760736
104 RY*(21)C3 s(66.40%)p0.21(13.67%)d0.30(19.93%) 0.000002635 - 1.630629104
105 RY*(22)C3 s(2.51%)p3.44(8.63%)d35.40(88.86%) 0.000002243 - 3.078364956
106 RY*(1)O4 s(34.57%)p1.84(63.65%)d0.05(1.78%) 0.004255073 - 0.460637361
107 RY*(2)O4 s(0.00%)p1.00(99.23%)d0.01(0.77%) 0.002174133 - 0.739012303
108 RY*(3)O4 s(40.21%)p0.70(28.26%)d0.78(31.52%) 0.001436710 - 0.841293691
109 RY*(4)O4 s(0.00%)p1.00(94.76%)d0.06(5.24%) 0.001251740 - 1.085067438
110 RY*(5)O4 s(36.69%)p0.72(26.58%)d1.00(36.74%) 0.000708400 - 1.863488296
111 RY*(6)O4 s(0.00%)p1.00(18.29%)d4.47(81.71%) 0.000712527 - 2.786084185
112 RY*(7)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000155099 - 2.017140340
113 RY*(8)O4 s(0.00%)p1.00(88.16%)d0.13(11.84%) 0.000096086 - 1.791256834
114 RY*(9)O4 s(0.00%)p1.00(27.74%)d2.61(72.26%) 0.000096694 - 1.153787374
115 RY*(10)O4 s(21.52%)p2.54(54.68%)d1.11(23.80%) 0.000092691 - 1.733015316
116 RY*(11)O4 s(0.00%)p1.00(37.05%)d1.70(62.95%) 0.000026678 - 5.291880602
117 RY*(12)O4 s(0.97%)p35.81(34.71%)d66.37(64.32%) 0.000028047 - 2.973953094
118 RY*(13)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000016541 - 6.285531168
119 RY*(14)O4 s(0.00%)p1.00(57.71%)d0.73(42.29%) 0.000002853 - 5.920129161
120 RY*(15)O4 s(0.00%)p1.00(99.76%)d0.00(0.24%) -0.000000000 - 4.875341103
121 RY*(16)O4 s(0.00%)p1.00(1.71%)d57.56(98.29%) 0.000000000 - 6.540453334
122 RY*(17)O4 s(0.00%)p1.00(76.38%)d0.31(23.62%) 0.000000000 - 0.698204427
123 RY*(18)O4 s(24.02%)p2.25(54.11%)d0.91(21.87%) 0.000004223 - 3.578676856
124 RY*(19)O4 s(99.92%)p0.00(0.03%)d0.00(0.05%) 0.000000053 - 49.508117372
125 RY*(20)O4 s(0.66%)p3.39(2.25%)d99.99(97.08%) 0.000000426 - 6.680032467
126 RY*(21)O4 s(41.44%)p0.77(32.06%)d0.64(26.49%) 0.000008719 - 1.575182471
127 RY*(22)O4 s(0.05%)p86.78(3.95%)d99.99(96.01%) 0.000001236 - 6.463671043
128 RY*(1)C5 s(15.07%)p5.63(84.88%)d0.00(0.05%) 0.015293291 - 1.107192149
129 RY*(2)C5 s(1.39%)p53.36(74.32%)d17.44(24.29%) 0.007478314 - 1.633234050
130 RY*(3)C5 s(3.03%)p12.14(36.77%)d19.87(60.20%) 0.002449641 - 2.373088146
131 RY*(4)C5 s(0.00%)p1.00(7.04%)d13.21(92.96%) 0.002113615 - 2.292728387
132 RY*(5)C5 s(47.03%)p0.45(21.18%)d0.68(31.79%) 0.001645425 - 1.435788112
133 RY*(6)C5 s(0.00%)p1.00(46.44%)d1.15(53.56%) 0.000911987 - 1.447793258
134 RY*(7)C5 s(35.39%)p0.41(14.38%)d1.42(50.23%) 0.000603193 - 1.760613452
135 RY*(8)C5 s(21.42%)p0.94(20.05%)d2.73(58.53%) 0.000113840 - 5.644875123
136 RY*(9)C5 s(9.38%)p6.24(58.56%)d3.42(32.05%) 0.000091369 - 1.765806971
137 RY*(10)C5 s(0.00%)p1.00(53.20%)d0.88(46.80%) 0.000061489 - 1.619047384
138 RY*(11)C5 s(8.34%)p8.15(68.03%)d2.83(23.62%) 0.000033586 - 3.085795243
139 RY*(12)C5 s(5.15%)p15.36(79.18%)d3.04(15.67%) 0.000040722 - 1.291194229
140 RY*(13)C5 s(0.00%)p1.00(2.24%)d43.57(97.76%) 0.000019876 - 2.900839766
141 RY*(14)C5 s(2.92%)p31.25(91.22%)d2.01(5.86%) 0.000005161 - 2.030148621
142 RY*(15)C5 s(0.00%)p1.00(90.12%)d0.11(9.88%) 0.000000000 - 0.594319834
143 RY*(16)C5 s(0.00%)p1.00(5.90%)d15.94(94.10%) 0.000000000 - 2.357878868
144 RY*(17)C5 s(0.00%)p1.00(95.20%)d0.05(4.80%) -0.000000000 - 2.671382682
145 RY*(18)C5 s(0.38%)p3.48(1.32%)d99.99(98.30%) 0.000004753 - 2.974774562
146 RY*(19)C5 s(76.91%)p0.10(7.82%)d0.20(15.27%) 0.000003352 - 17.374358885
147 RY*(20)C5 s(4.77%)p4.22(20.16%)d15.72(75.06%) 0.000006880 - 3.656760720
148 RY*(21)C5 s(66.40%)p0.21(13.67%)d0.30(19.93%) 0.000002635 - 1.630629131
149 RY*(22)C5 s(2.51%)p3.44(8.63%)d35.40(88.86%) 0.000002243 - 3.078364961
150 RY*(1)O6 s(1.37%)p69.10(94.93%)d2.69(3.70%) 0.003706936 - 0.899437548
151 RY*(2)O6 s(76.81%)p0.24(18.44%)d0.06(4.75%) 0.000712903 - 1.310184647
152 RY*(3)O6 s(0.00%)p1.00(77.82%)d0.28(22.18%) 0.000643617 - 1.051968349
153 RY*(4)O6 s(4.42%)p13.93(61.62%)d7.68(33.96%) 0.000198858 - 1.636296020
154 RY*(5)O6 s(5.43%)p7.15(38.79%)d10.28(55.78%) 0.000132898 - 2.478177729
155 RY*(6)O6 s(0.00%)p1.00(20.57%)d3.86(79.43%) 0.000094027 - 1.648648433
156 RY*(7)O6 s(15.95%)p1.64(26.11%)d3.63(57.94%) 0.000080207 - 2.117759508
157 RY*(8)O6 s(1.60%)p33.88(54.08%)d27.77(44.32%) 0.000062203 - 2.649603806
158 RY*(9)O6 s(84.49%)p0.11(9.14%)d0.08(6.37%) 0.000031746 - 1.298598506
159 RY*(10)O6 s(0.00%)p1.00(98.63%)d0.01(1.37%) 0.000003226 - 4.360668714
160 RY*(11)O6 s(5.69%)p16.02(91.23%)d0.54(3.08%) 0.000002999 - 1.832671935
161 RY*(12)O6 s(0.97%)p99.99(98.33%)d0.71(0.69%) 0.000001361 - 4.318707711
162 RY*(13)O6 s(0.00%)p1.00(5.47%)d17.29(94.53%) 0.000005642 - 1.522202503
163 RY*(14)O6 s(0.00%)p1.00(5.60%)d16.87(94.40%) 0.000000810 - 6.435679577
164 RY*(15)O6 s(99.87%)p0.00(0.11%)d0.00(0.02%) 0.000000023 - 49.398615198
165 RY*(16)O6 s(0.00%)p1.00(1.04%)d95.11(98.96%) 0.000000021 - 6.590913144
166 RY*(17)O6 s(0.00%)p1.00(91.29%)d0.10(8.71%) 0.000005930 - 1.445768081
167 RY*(18)O6 s(0.30%)p4.47(1.36%)d99.99(98.34%) 0.000000727 - 6.612506536
168 RY*(19)O6 s(0.12%)p99.99(17.21%)d99.99(82.67%) 0.000002399 - 2.086499077
169 RY*(20)O6 s(0.22%)p3.02(0.67%)d99.99(99.11%) 0.000000592 - 6.865033046
170 RY*(21)O6 s(2.75%)p32.07(88.27%)d3.26(8.97%) 0.000002851 - 2.855510746
171 RY*(22)O6 s(0.02%)p51.71(0.78%)d99.99(99.20%) 0.000000893 - 6.650594295
172 RY*(1)O7 s(1.37%)p69.10(94.93%)d2.69(3.70%) 0.003706936 - 0.899437548
173 RY*(2)O7 s(76.81%)p0.24(18.44%)d0.06(4.75%) 0.000712903 - 1.310184647
174 RY*(3)O7 s(0.00%)p1.00(77.82%)d0.28(22.18%) 0.000643617 - 1.051968349
175 RY*(4)O7 s(4.42%)p13.93(61.62%)d7.68(33.96%) 0.000198858 - 1.636296020
176 RY*(5)O7 s(5.43%)p7.15(38.79%)d10.28(55.78%) 0.000132898 - 2.478177730
177 RY*(6)O7 s(0.00%)p1.00(20.57%)d3.86(79.43%) 0.000094027 - 1.648648433
178 RY*(7)O7 s(15.95%)p1.64(26.11%)d3.63(57.94%) 0.000080207 - 2.117759508
179 RY*(8)O7 s(1.60%)p33.88(54.08%)d27.77(44.32%) 0.000062203 - 2.649603805
180 RY*(9)O7 s(84.49%)p0.11(9.14%)d0.08(6.37%) 0.000031746 - 1.298598506
181 RY*(10)O7 s(0.00%)p1.00(98.63%)d0.01(1.37%) 0.000003226 - 4.360668714
182 RY*(11)O7 s(5.69%)p16.02(91.23%)d0.54(3.08%) 0.000002999 - 1.832671934
183 RY*(12)O7 s(0.97%)p99.99(98.33%)d0.71(0.69%) 0.000001361 - 4.318707711
184 RY*(13)O7 s(0.00%)p1.00(5.47%)d17.29(94.53%) 0.000005642 - 1.522202503
185 RY*(14)O7 s(0.00%)p1.00(5.60%)d16.87(94.40%) 0.000000810 - 6.435679577
186 RY*(15)O7 s(99.87%)p0.00(0.11%)d0.00(0.02%) 0.000000023 - 49.398615198
187 RY*(16)O7 s(0.00%)p1.00(1.04%)d95.11(98.96%) 0.000000021 - 6.590913144
188 RY*(17)O7 s(0.00%)p1.00(91.29%)d0.10(8.71%) 0.000005930 - 1.445768082
189 RY*(18)O7 s(0.30%)p4.47(1.36%)d99.99(98.34%) 0.000000727 - 6.612506536
190 RY*(19)O7 s(0.12%)p99.99(17.21%)d99.99(82.67%) 0.000002399 - 2.086499077
191 RY*(20)O7 s(0.22%)p3.02(0.67%)d99.99(99.11%) 0.000000592 - 6.865033046
192 RY*(21)O7 s(2.75%)p32.07(88.27%)d3.26(8.97%) 0.000002851 - 2.855510745
193 RY*(22)O7 s(0.02%)p51.71(0.78%)d99.99(99.20%) 0.000000893 - 6.650594294
194 RY*(1)H8 s(96.78%)p0.03(3.22%) 0.000922321 - 0.781970851
195 RY*(2)H8 s(24.06%)p3.16(75.94%) 0.000185581 - 2.051476387
196 RY*(3)H8 s(28.70%)p2.48(71.30%) 0.000113256 - 1.972667421
197 RY*(4)H8 s(48.04%)p1.08(51.96%) 0.000074853 - 2.108620883
198 RY*(5)H8 s(2.45%)p39.80(97.55%) 0.000037545 - 2.774571396
199 RY*(1)H9 s(96.78%)p0.03(3.22%) 0.000922321 - 0.781970851
200 RY*(2)H9 s(24.06%)p3.16(75.94%) 0.000185581 - 2.051476387
201 RY*(3)H9 s(28.70%)p2.48(71.30%) 0.000113256 - 1.972667421
202 RY*(4)H9 s(48.04%)p1.08(51.96%) 0.000074853 - 2.108620883
203 RY*(5)H9 s(2.45%)p39.80(97.55%) 0.000037545 - 2.774571397
204 RY*(1)H10 s(96.78%)p0.03(3.22%) 0.000922321 - 0.781970851
205 RY*(2)H10 s(24.06%)p3.16(75.94%) 0.000185581 - 2.051476387
206 RY*(3)H10 s(28.70%)p2.48(71.30%) 0.000113256 - 1.972667421
207 RY*(4)H10 s(48.04%)p1.08(51.96%) 0.000074853 - 2.108620883
208 RY*(5)H10 s(2.45%)p39.80(97.55%) 0.000037545 - 2.774571397
209 RY*(1)H11 s(96.78%)p0.03(3.22%) 0.000922321 - 0.781970851
210 RY*(2)H11 s(24.06%)p3.16(75.94%) 0.000185581 - 2.051476387
211 RY*(3)H11 s(28.70%)p2.48(71.30%) 0.000113256 - 1.972667421
212 RY*(4)H11 s(48.04%)p1.08(51.96%) 0.000074853 - 2.108620883
213 RY*(5)H11 s(2.45%)p39.80(97.55%) 0.000037545 - 2.774571397

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 232, 233 1.981390356 - -0.661033307
2 BD(1)C1-C5 234, 235 1.983818447 - -0.683970243
3 BD(1)C1-H10 236, 237 1.967698090 - -0.551025892
4 BD(1)C1-H11 238, 239 1.967698090 - -0.551025892
5 BD(1)C2-C3 240, 241 1.983818447 - -0.683970243
6 BD(1)C2-H8 242, 243 1.967698089 - -0.551025891
7 BD(1)C2-H9 244, 245 1.967698090 - -0.551025892
8 BD(1)C3-O4 246, 247 1.989643519 - -0.910872478
9 BD(1)C3-O7 248, 249 1.996192637 - -1.155201576
10 BD(2)C3-O7 250, 251 1.992145123 - -0.424577800
11 BD(1)O4-C5 252, 253 1.989643519 - -0.910872478
12 BD(1)C5-O6 254, 255 1.996192637 - -1.155201576
13 BD(2)C5-O6 256, 257 1.992145123 - -0.424577800
14 CR(1)C1 258 1.999222392 - -10.088468306
15 CR(1)C2 259 1.999222392 - -10.088468306
16 CR(1)C3 260 1.999395645 - -10.223619576
17 CR(1)O4 261 1.999696061 - -19.005614677
18 CR(1)C5 262 1.999395645 - -10.223619576
19 CR(1)O6 263 1.999710200 - -18.870216264
20 CR(1)O7 264 1.999710200 - -18.870216264
21 LP(1)O4 265 1.967421646 - -0.624113419
22 LP(2)O4 266 1.725975758 - -0.366109100
23 LP(1)O6 267 1.979020209 - -0.720593235
24 LP(2)O6 268 1.826366813 - -0.294458069
25 LP(1)O7 269 1.979020209 - -0.720593235
26 LP(2)O7 270 1.826366813 - -0.294458069
27 RY*(1)C1 271 0.002452613 - 0.741539327
28 RY*(2)C1 272 0.001874756 - 0.932951524
29 RY*(3)C1 273 0.001288188 - 0.924214841
30 RY*(4)C1 274 0.000633395 - 1.354123070
31 RY*(5)C1 275 0.000244638 - 1.193495850
32 RY*(6)C1 276 0.000243729 - 1.621005966
33 RY*(7)C1 277 0.000218678 - 1.202436485
34 RY*(8)C1 278 0.000181698 - 1.222826132
35 RY*(9)C1 279 0.000143914 - 1.570946843
36 RY*(10)C1 280 0.000099668 - 2.135636673
37 RY*(11)C1 281 0.000087130 - 1.561138885
38 RY*(12)C1 282 0.000040594 - 2.771566335
39 RY*(13)C1 283 0.000041483 - 1.842159169
40 RY*(14)C1 284 0.000022549 - 2.079136588
41 RY*(15)C1 285 -0.000000000 - 3.111067698
42 RY*(16)C1 286 0.000000419 - 22.737279456
43 RY*(17)C1 287 0.000002189 - 1.336033537
44 RY*(18)C1 288 0.000004095 - 2.521676695
45 RY*(19)C1 289 0.000000000 - 0.563276032
46 RY*(20)C1 290 0.000000137 - 3.320143073
47 RY*(21)C1 291 0.000000000 - 3.146057575
48 RY*(22)C1 292 0.000003507 - 2.904872680
49 RY*(1)C2 293 0.002452613 - 0.741539327
50 RY*(2)C2 294 0.001874756 - 0.932951524
51 RY*(3)C2 295 0.001288188 - 0.924214841
52 RY*(4)C2 296 0.000633395 - 1.354123070
53 RY*(5)C2 297 0.000244638 - 1.193495850
54 RY*(6)C2 298 0.000243729 - 1.621005949
55 RY*(7)C2 299 0.000218678 - 1.202436485
56 RY*(8)C2 300 0.000181698 - 1.222826119
57 RY*(9)C2 301 0.000143914 - 1.570946824
58 RY*(10)C2 302 0.000099668 - 2.135636593
59 RY*(11)C2 303 0.000087130 - 1.561138934
60 RY*(12)C2 304 0.000040594 - 2.771566335
61 RY*(13)C2 305 0.000041483 - 1.842159274
62 RY*(14)C2 306 0.000022549 - 2.079136518
63 RY*(15)C2 307 -0.000000000 - 3.111067698
64 RY*(16)C2 308 0.000000419 - 22.737279484
65 RY*(17)C2 309 0.000002189 - 1.336033747
66 RY*(18)C2 310 0.000004095 - 2.521676502
67 RY*(19)C2 311 0.000000000 - 0.563276032
68 RY*(20)C2 312 0.000000137 - 3.320143083
69 RY*(21)C2 313 0.000000000 - 3.146057575
70 RY*(22)C2 314 0.000003507 - 2.904872668
71 RY*(1)C3 315 0.015293291 - 1.107192149
72 RY*(2)C3 316 0.007478314 - 1.633234050
73 RY*(3)C3 317 0.002449641 - 2.373088146
74 RY*(4)C3 318 0.002113615 - 2.292728387
75 RY*(5)C3 319 0.001645425 - 1.435788113
76 RY*(6)C3 320 0.000911987 - 1.447793258
77 RY*(7)C3 321 0.000603193 - 1.760613447
78 RY*(8)C3 322 0.000113840 - 5.644875105
79 RY*(9)C3 323 0.000091369 - 1.765806959
80 RY*(10)C3 324 0.000061489 - 1.619047383
81 RY*(11)C3 325 0.000033586 - 3.085795097
82 RY*(12)C3 326 0.000040722 - 1.291194236
83 RY*(13)C3 327 0.000019876 - 2.900839766
84 RY*(14)C3 328 0.000005161 - 2.030148715
85 RY*(15)C3 329 -0.000000000 - 0.594319834
86 RY*(16)C3 330 -0.000000000 - 2.357878869
87 RY*(17)C3 331 0.000000000 - 2.671382682
88 RY*(18)C3 332 0.000004753 - 2.974774555
89 RY*(19)C3 333 0.000003352 - 17.374358987
90 RY*(20)C3 334 0.000006880 - 3.656760736
91 RY*(21)C3 335 0.000002635 - 1.630629104
92 RY*(22)C3 336 0.000002243 - 3.078364956
93 RY*(1)O4 337 0.004255073 - 0.460637361
94 RY*(2)O4 338 0.002174133 - 0.739012303
95 RY*(3)O4 339 0.001436710 - 0.841293691
96 RY*(4)O4 340 0.001251740 - 1.085067438
97 RY*(5)O4 341 0.000708400 - 1.863488296
98 RY*(6)O4 342 0.000712527 - 2.786084185
99 RY*(7)O4 343 0.000155099 - 2.017140340
100 RY*(8)O4 344 0.000096086 - 1.791256834
101 RY*(9)O4 345 0.000096694 - 1.153787374
102 RY*(10)O4 346 0.000092691 - 1.733015316
103 RY*(11)O4 347 0.000026678 - 5.291880602
104 RY*(12)O4 348 0.000028047 - 2.973953094
105 RY*(13)O4 349 0.000016541 - 6.285531168
106 RY*(14)O4 350 0.000002853 - 5.920129161
107 RY*(15)O4 351 -0.000000000 - 4.875341103
108 RY*(16)O4 352 0.000000000 - 6.540453334
109 RY*(17)O4 353 0.000000000 - 0.698204427
110 RY*(18)O4 354 0.000004223 - 3.578676856
111 RY*(19)O4 355 0.000000053 - 49.508117372
112 RY*(20)O4 356 0.000000426 - 6.680032467
113 RY*(21)O4 357 0.000008719 - 1.575182471
114 RY*(22)O4 358 0.000001236 - 6.463671043
115 RY*(1)C5 359 0.015293291 - 1.107192149
116 RY*(2)C5 360 0.007478314 - 1.633234050
117 RY*(3)C5 361 0.002449641 - 2.373088146
118 RY*(4)C5 362 0.002113615 - 2.292728387
119 RY*(5)C5 363 0.001645425 - 1.435788112
120 RY*(6)C5 364 0.000911987 - 1.447793258
121 RY*(7)C5 365 0.000603193 - 1.760613452
122 RY*(8)C5 366 0.000113840 - 5.644875123
123 RY*(9)C5 367 0.000091369 - 1.765806971
124 RY*(10)C5 368 0.000061489 - 1.619047384
125 RY*(11)C5 369 0.000033586 - 3.085795243
126 RY*(12)C5 370 0.000040722 - 1.291194229
127 RY*(13)C5 371 0.000019876 - 2.900839766
128 RY*(14)C5 372 0.000005161 - 2.030148621
129 RY*(15)C5 373 0.000000000 - 0.594319834
130 RY*(16)C5 374 0.000000000 - 2.357878868
131 RY*(17)C5 375 -0.000000000 - 2.671382682
132 RY*(18)C5 376 0.000004753 - 2.974774562
133 RY*(19)C5 377 0.000003352 - 17.374358885
134 RY*(20)C5 378 0.000006880 - 3.656760720
135 RY*(21)C5 379 0.000002635 - 1.630629131
136 RY*(22)C5 380 0.000002243 - 3.078364961
137 RY*(1)O6 381 0.003706936 - 0.899437548
138 RY*(2)O6 382 0.000712903 - 1.310184647
139 RY*(3)O6 383 0.000643617 - 1.051968349
140 RY*(4)O6 384 0.000198858 - 1.636296020
141 RY*(5)O6 385 0.000132898 - 2.478177729
142 RY*(6)O6 386 0.000094027 - 1.648648433
143 RY*(7)O6 387 0.000080207 - 2.117759508
144 RY*(8)O6 388 0.000062203 - 2.649603806
145 RY*(9)O6 389 0.000031746 - 1.298598506
146 RY*(10)O6 390 0.000003226 - 4.360668714
147 RY*(11)O6 391 0.000002999 - 1.832671935
148 RY*(12)O6 392 0.000001361 - 4.318707711
149 RY*(13)O6 393 0.000005642 - 1.522202503
150 RY*(14)O6 394 0.000000810 - 6.435679577
151 RY*(15)O6 395 0.000000023 - 49.398615198
152 RY*(16)O6 396 0.000000021 - 6.590913144
153 RY*(17)O6 397 0.000005930 - 1.445768081
154 RY*(18)O6 398 0.000000727 - 6.612506536
155 RY*(19)O6 399 0.000002399 - 2.086499077
156 RY*(20)O6 400 0.000000592 - 6.865033046
157 RY*(21)O6 401 0.000002851 - 2.855510746
158 RY*(22)O6 402 0.000000893 - 6.650594295
159 RY*(1)O7 403 0.003706936 - 0.899437548
160 RY*(2)O7 404 0.000712903 - 1.310184647
161 RY*(3)O7 405 0.000643617 - 1.051968349
162 RY*(4)O7 406 0.000198858 - 1.636296020
163 RY*(5)O7 407 0.000132898 - 2.478177730
164 RY*(6)O7 408 0.000094027 - 1.648648433
165 RY*(7)O7 409 0.000080207 - 2.117759508
166 RY*(8)O7 410 0.000062203 - 2.649603805
167 RY*(9)O7 411 0.000031746 - 1.298598506
168 RY*(10)O7 412 0.000003226 - 4.360668714
169 RY*(11)O7 413 0.000002999 - 1.832671934
170 RY*(12)O7 414 0.000001361 - 4.318707711
171 RY*(13)O7 415 0.000005642 - 1.522202503
172 RY*(14)O7 416 0.000000810 - 6.435679577
173 RY*(15)O7 417 0.000000023 - 49.398615198
174 RY*(16)O7 418 0.000000021 - 6.590913144
175 RY*(17)O7 419 0.000005930 - 1.445768082
176 RY*(18)O7 420 0.000000727 - 6.612506536
177 RY*(19)O7 421 0.000002399 - 2.086499077
178 RY*(20)O7 422 0.000000592 - 6.865033046
179 RY*(21)O7 423 0.000002851 - 2.855510745
180 RY*(22)O7 424 0.000000893 - 6.650594294
181 RY*(1)H8 425 0.000922321 - 0.781970851
182 RY*(2)H8 426 0.000185581 - 2.051476387
183 RY*(3)H8 427 0.000113256 - 1.972667421
184 RY*(4)H8 428 0.000074853 - 2.108620883
185 RY*(5)H8 429 0.000037545 - 2.774571396
186 RY*(1)H9 430 0.000922321 - 0.781970851
187 RY*(2)H9 431 0.000185581 - 2.051476387
188 RY*(3)H9 432 0.000113256 - 1.972667421
189 RY*(4)H9 433 0.000074853 - 2.108620883
190 RY*(5)H9 434 0.000037545 - 2.774571397
191 RY*(1)H10 435 0.000922321 - 0.781970851
192 RY*(2)H10 436 0.000185581 - 2.051476387
193 RY*(3)H10 437 0.000113256 - 1.972667421
194 RY*(4)H10 438 0.000074853 - 2.108620883
195 RY*(5)H10 439 0.000037545 - 2.774571397
196 RY*(1)H11 440 0.000922321 - 0.781970851
197 RY*(2)H11 441 0.000185581 - 2.051476387
198 RY*(3)H11 442 0.000113256 - 1.972667421
199 RY*(4)H11 443 0.000074853 - 2.108620883
200 RY*(5)H11 444 0.000037545 - 2.774571397
201 BD*(1)C1-C2 0.008601797 - 0.334359990
202 BD*(1)C1-C5 0.069998984 - 0.331477521
203 BD*(1)C1-H10 0.010404044 - 0.358253746
204 BD*(1)C1-H11 0.010404044 - 0.358253746
205 BD*(1)C2-C3 0.069998984 - 0.331477521
206 BD*(1)C2-H8 0.010404044 - 0.358253745
207 BD*(1)C2-H9 0.010404044 - 0.358253746
208 BD*(1)C3-O4 0.126143817 - 0.274489397
209 BD*(1)C3-O7 0.013667758 - 0.625905422
210 BD*(2)C3-O7 0.174570677 - -0.022008102
211 BD*(1)O4-C5 0.126143817 - 0.274489397
212 BD*(1)C5-O6 0.013667758 - 0.625905422
213 BD*(2)C5-O6 0.174570677 - -0.022008102

Quote

MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE.