WebMO Job Summary

127842: C7H5ON benzonitrile oxide, 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,NBO7Read) Geom=Connectivity
Method B3LYP
Stoichiometry C7H5NO
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -399.760837766 Hartree
Dipole Moment 4.6945 Debye
Server class (128639)
CPU time 78.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.7006900 0.19015455019
b 0.8588405 0.02864783543
c 0.7463924 0.02489697056

Partial Charges

Atom Symbol Charge
1 C -0.139328  
2 C -0.034174  
3 C -0.139328  
4 C -0.224360  
5 C 1.399792  
6 C -0.224360  
7 H 0.101348  
8 C -1.125453  
9 N 0.078938  
10 O -0.075432  
11 H 0.101348  
12 H 0.093861  
13 H 0.093286  
14 H 0.093861  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -19.15795
2 A1 2 - -14.46051
3 A1 2 - -10.23642
4 A1 2 - -10.23566
5 B2 2 - -10.20504
6 A1 2 - -10.20502
7 A1 2 - -10.20056
8 B2 2 - -10.20006
9 A1 2 - -10.19973
10 A1 2 - -1.15134
11 A1 2 - -0.92663
12 A1 2 - -0.88894
13 A1 2 - -0.7944
14 B2 2 - -0.77879
15 A1 2 - -0.66358
16 B2 2 - -0.63813
17 A1 2 - -0.57586
18 A1 2 - -0.53189
19 A1 2 - -0.51096
20 B2 2 - -0.50073
21 B1 2 - -0.49099
22 B2 2 - -0.47361
23 A1 2 - -0.46549
24 B2 2 - -0.45249
25 B1 2 - -0.40485
26 A1 2 - -0.38913
27 B2 2 - -0.37786
28 B1 2 - -0.31801
29 A2 2 - -0.28537
30 B2 2 - -0.27016
31 B1 2 - -0.24728
32 B1 0 - -0.06384
33 A2 0 - -0.04014
34 A1 0 - -0.00996
35 A1 0 - 0.01049
36 B2 0 - 0.01161
37 B2 0 - 0.01476
38 B1 0 - 0.03273
39 A1 0 - 0.03365
40 A1 0 - 0.04746
41 B2 0 - 0.04824
42 B1 0 - 0.05867
43 A1 0 - 0.06577
44 B1 0 - 0.07418
45 A2 0 - 0.07717
46 B2 0 - 0.07746
47 A1 0 - 0.08522
48 A1 0 - 0.11723
49 B1 0 - 0.12
50 B2 0 - 0.1269
51 A2 0 - 0.12738
52 B2 0 - 0.13125
53 B1 0 - 0.13755
54 A1 0 - 0.14026
55 B1 0 - 0.14668
56 A1 0 - 0.15858
57 A1 0 - 0.16196
58 B2 0 - 0.16254
59 A1 0 - 0.17858
60 A1 0 - 0.18437
61 B1 0 - 0.18779
62 B2 0 - 0.19343
63 A1 0 - 0.19352
64 B2 0 - 0.20455
65 A1 0 - 0.21477
66 B2 0 - 0.22074
67 A1 0 - 0.22304
68 B2 0 - 0.23197
69 A1 0 - 0.23469
70 B1 0 - 0.2364
71 B2 0 - 0.25589
72 A1 0 - 0.27242
73 A1 0 - 0.27748
74 B1 0 - 0.28955
75 A1 0 - 0.29351
76 B2 0 - 0.29502
77 A1 0 - 0.30033
78 B2 0 - 0.30304
79 A1 0 - 0.31495
80 B2 0 - 0.32126
81 A1 0 - 0.35889
82 B2 0 - 0.36393
83 A1 0 - 0.44245
84 B1 0 - 0.45108
85 A1 0 - 0.47466
86 B2 0 - 0.47925
87 B2 0 - 0.49675
88 A1 0 - 0.50081
89 B2 0 - 0.5031
90 A2 0 - 0.50891
91 B1 0 - 0.51564
92 A1 0 - 0.52557
93 B1 0 - 0.54347
94 A2 0 - 0.54667
95 A1 0 - 0.56097
96 B2 0 - 0.56511
97 B1 0 - 0.58974
98 A2 0 - 0.59141
99 A1 0 - 0.59963
100 A1 0 - 0.61879
101 B2 0 - 0.62426
102 B1 0 - 0.64717
103 A1 0 - 0.64877
104 A1 0 - 0.65871
105 B2 0 - 0.67954
106 A2 0 - 0.68357
107 A1 0 - 0.68428
108 B1 0 - 0.68955
109 B2 0 - 0.72226
110 A1 0 - 0.73717
111 A2 0 - 0.74118
112 B2 0 - 0.75963
113 B1 0 - 0.77222
114 A1 0 - 0.77286
115 B2 0 - 0.78414
116 A1 0 - 0.79319
117 A1 0 - 0.79633
118 B2 0 - 0.81973
119 A1 0 - 0.821
120 A2 0 - 0.83262
121 A1 0 - 0.84277
122 B1 0 - 0.84328
123 B1 0 - 0.8712
124 B2 0 - 0.88571
125 A1 0 - 0.90169
126 B2 0 - 0.90314
127 A1 0 - 0.99192
128 B2 0 - 0.9971
129 A1 0 - 1.03296
130 A2 0 - 1.04515
131 B1 0 - 1.07638
132 B2 0 - 1.09022
133 B1 0 - 1.09472
134 A1 0 - 1.10007
135 A2 0 - 1.12409
136 B2 0 - 1.1308
137 A1 0 - 1.14492
138 A1 0 - 1.18373
139 B1 0 - 1.2094
140 B2 0 - 1.21091
141 A1 0 - 1.217
142 B1 0 - 1.22513
143 A2 0 - 1.25779
144 A1 0 - 1.28459
145 B2 0 - 1.30113
146 B2 0 - 1.31558
147 A1 0 - 1.31682
148 B1 0 - 1.345
149 A1 0 - 1.34896
150 A1 0 - 1.37039
151 B2 0 - 1.38449
152 A1 0 - 1.45836
153 B2 0 - 1.48064
154 A1 0 - 1.51394
155 B2 0 - 1.52185
156 A1 0 - 1.53673
157 A1 0 - 1.56473
158 A2 0 - 1.57105
159 B2 0 - 1.5833
160 B1 0 - 1.61961
161 A2 0 - 1.64995
162 B2 0 - 1.67009
163 A1 0 - 1.67092
164 B1 0 - 1.72552
165 A1 0 - 1.74158
166 A2 0 - 1.75831
167 A1 0 - 1.76553
168 A1 0 - 1.89423
169 B2 0 - 1.92755
170 B1 0 - 1.93563
171 A2 0 - 1.97802
172 B2 0 - 2.10617
173 A1 0 - 2.1631
174 B1 0 - 2.17984
175 A1 0 - 2.21338
176 B1 0 - 2.30165
177 B2 0 - 2.30219
178 A1 0 - 2.3292
179 B2 0 - 2.36548
180 B2 0 - 2.47605
181 A1 0 - 2.55695
182 A1 0 - 2.59942
183 B1 0 - 2.62789
184 A1 0 - 2.64076
185 B2 0 - 2.65234
186 B2 0 - 2.71836
187 A1 0 - 2.72195
188 B2 0 - 2.73872
189 A1 0 - 2.75556
190 A1 0 - 2.78622
191 A2 0 - 2.81691
192 B1 0 - 2.81804
193 A2 0 - 2.84395
194 B1 0 - 2.85528
195 A1 0 - 2.88777
196 B2 0 - 2.93434
197 B1 0 - 2.93817
198 A2 0 - 3.03078
199 B2 0 - 3.0353
200 A1 0 - 3.0895
201 B1 0 - 3.09625
202 B2 0 - 3.09629
203 B1 0 - 3.13078
204 B2 0 - 3.18875
205 A1 0 - 3.19528
206 A2 0 - 3.23994
207 A1 0 - 3.24473
208 A1 0 - 3.25101
209 B1 0 - 3.26685
210 B2 0 - 3.27366
211 A2 0 - 3.27622
212 A2 0 - 3.30973
213 A1 0 - 3.33714
214 B1 0 - 3.35543
215 B2 0 - 3.39683
216 A1 0 - 3.41112
217 A1 0 - 3.44645
218 B2 0 - 3.47807
219 B1 0 - 3.49785
220 A2 0 - 3.55125
221 B2 0 - 3.55936
222 B1 0 - 3.57418
223 A1 0 - 3.57815
224 A2 0 - 3.57924
225 A1 0 - 3.59973
226 B2 0 - 3.61291
227 B1 0 - 3.62952
228 B1 0 - 3.6972
229 B2 0 - 3.72132
230 A1 0 - 3.72747
231 A2 0 - 3.72971
232 A1 0 - 3.80377
233 B2 0 - 3.84138
234 A1 0 - 3.84215
235 A1 0 - 3.89773
236 B2 0 - 3.899
237 A1 0 - 3.93382
238 B2 0 - 3.9419
239 A1 0 - 3.95826
240 B1 0 - 3.98291
241 B2 0 - 3.98907
242 A1 0 - 4.07761
243 A1 0 - 4.1547
244 B2 0 - 4.23488
245 A1 0 - 4.50869
246 B2 0 - 4.52239
247 A1 0 - 4.61642
248 A2 0 - 4.70491
249 A1 0 - 4.72046
250 A1 0 - 4.77307
251 B2 0 - 4.78971
252 A1 0 - 5.00759
253 B1 0 - 5.03269
254 B2 0 - 5.05228
255 B1 0 - 5.26088
256 B2 0 - 5.27072
257 B2 0 - 5.39105
258 A1 0 - 5.64386
259 A1 0 - 6.36329
260 A2 0 - 6.72755
261 A1 0 - 6.72928
262 B1 0 - 6.99217
263 B2 0 - 7.00318
264 A1 0 - 7.29408
265 A1 0 - 23.65685
266 B2 0 - 23.98693
267 A1 0 - 23.99659
268 B2 0 - 24.08208
269 A1 0 - 24.09859
270 A1 0 - 24.11185
271 A1 0 - 24.39209
272 A1 0 - 35.80922
273 A1 0 - 50.08152
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.19797  
2 C -0.18868  
3 C -0.19797  
4 C -0.16377  
5 C -0.15583  
6 C -0.16377  
7 H 0.21772  
8 C 0.22174  
9 N 0.19024  
10 O -0.41623  
11 H 0.21772  
12 H 0.21300  
13 H 0.21081  
14 H 0.21300  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1s) 1.999986005 - -10.199968804
2 C1 Val(2s) 0.956885938 - -0.112419265
3 C1 Ryd(3s) 0.001101314 - 1.150918767
4 C1 Ryd(5s) 0.000013472 - 12.417657262
5 C1 Ryd(4s) 0.000003649 - 8.450619214
6 C1 Val(2p) 0.988647976 - -0.131335870
7 C1 Ryd(4p) 0.000969257 - 0.497542956
8 C1 Ryd(3p) 0.000358367 - 0.443964024
9 C1 Ryd(5p) 0.000002831 - 2.586551386
10 C1 Val(2p) 1.148567390 - -0.058717451
11 C1 Ryd(4p) 0.005894067 - 1.123841305
12 C1 Ryd(3p) 0.000160674 - 0.624627688
13 C1 Ryd(5p) 0.000055650 - 3.410779251
14 C1 Val(2p) 1.086271114 - -0.041804291
15 C1 Ryd(4p) 0.004301373 - 0.880703771
16 C1 Ryd(3p) 0.000238588 - 1.057427784
17 C1 Ryd(5p) 0.000085319 - 3.186158345
18 C1 Ryd(3d) 0.000363699 - 1.577344295
19 C1 Ryd(4d) 0.000035009 - 2.794066115
20 C1 Ryd(3d) 0.000351222 - 1.602414551
21 C1 Ryd(4d) 0.000050466 - 2.835939746
22 C1 Ryd(3d) 0.000674979 - 2.454339672
23 C1 Ryd(4d) 0.000424813 - 3.591953693
24 C1 Ryd(3d) 0.001073316 - 2.017439131
25 C1 Ryd(4d) 0.000139887 - 3.282233372
26 C1 Ryd(3d) 0.001072521 - 2.479254075
27 C1 Ryd(4d) 0.000239331 - 3.540092766
28 C2 Cor(1s) 1.999986225 - -10.200133171
29 C2 Val(2s) 0.959157485 - -0.113924209
30 C2 Ryd(3s) 0.001086504 - 0.983651913
31 C2 Ryd(4s) 0.000012553 - 3.394455880
32 C2 Ryd(5s) 0.000001979 - 20.124446880
33 C2 Val(2p) 0.980754049 - -0.130864039
34 C2 Ryd(4p) 0.001280150 - 0.491401875
35 C2 Ryd(3p) 0.000372241 - 0.428152161
36 C2 Ryd(5p) 0.000002431 - 2.597868863
37 C2 Val(2p) 1.056919590 - -0.033440095
38 C2 Ryd(4p) 0.003707501 - 0.736421429
39 C2 Ryd(3p) 0.000255630 - 1.120397741
40 C2 Ryd(5p) 0.000105045 - 3.126147625
41 C2 Val(2p) 1.173993441 - -0.065244616
42 C2 Ryd(4p) 0.006432927 - 1.212397420
43 C2 Ryd(3p) 0.000181923 - 0.497021218
44 C2 Ryd(5p) 0.000040892 - 3.524521719
45 C2 Ryd(3d) 0.000286279 - 1.617302671
46 C2 Ryd(4d) 0.000053723 - 2.841641033
47 C2 Ryd(3d) 0.000403497 - 1.571499956
48 C2 Ryd(4d) 0.000031703 - 2.766853362
49 C2 Ryd(3d) 0.000967725 - 2.361791156
50 C2 Ryd(4d) 0.000189133 - 3.555812118
51 C2 Ryd(3d) 0.001199659 - 2.435719830
52 C2 Ryd(4d) 0.000208046 - 3.347214211
53 C2 Ryd(3d) 0.000654870 - 2.143075383
54 C2 Ryd(4d) 0.000399287 - 3.451793027
55 C3 Cor(1s) 1.999986005 - -10.199968804
56 C3 Val(2s) 0.956885938 - -0.112419272
57 C3 Ryd(3s) 0.001101314 - 1.150918823
58 C3 Ryd(5s) 0.000013472 - 12.417815018
59 C3 Ryd(4s) 0.000003649 - 8.450487319
60 C3 Val(2p) 0.988647976 - -0.131335870
61 C3 Ryd(4p) 0.000969257 - 0.497542955
62 C3 Ryd(3p) 0.000358367 - 0.443964023
63 C3 Ryd(5p) 0.000002831 - 2.586551388
64 C3 Val(2p) 1.148567390 - -0.058717451
65 C3 Ryd(4p) 0.005894067 - 1.123841294
66 C3 Ryd(3p) 0.000160674 - 0.624627654
67 C3 Ryd(5p) 0.000055650 - 3.410779268
68 C3 Val(2p) 1.086271114 - -0.041804291
69 C3 Ryd(4p) 0.004301373 - 0.880703761
70 C3 Ryd(3p) 0.000238588 - 1.057427880
71 C3 Ryd(5p) 0.000085319 - 3.186158360
72 C3 Ryd(3d) 0.000363699 - 1.577344295
73 C3 Ryd(4d) 0.000035009 - 2.794066115
74 C3 Ryd(3d) 0.000351222 - 1.602414552
75 C3 Ryd(4d) 0.000050466 - 2.835939746
76 C3 Ryd(3d) 0.000674979 - 2.454339671
77 C3 Ryd(4d) 0.000424813 - 3.591953693
78 C3 Ryd(3d) 0.001073316 - 2.017439131
79 C3 Ryd(4d) 0.000139887 - 3.282233372
80 C3 Ryd(3d) 0.001072521 - 2.479254075
81 C3 Ryd(4d) 0.000239331 - 3.540092766
82 C4 Cor(1s) 1.999985295 - -10.204908658
83 C4 Val(2s) 0.950090061 - -0.109970695
84 C4 Ryd(3s) 0.001244564 - 0.986567579
85 C4 Ryd(5s) 0.000018079 - 11.466806452
86 C4 Ryd(4s) 0.000007986 - 11.361466020
87 C4 Val(2p) 0.980881853 - -0.134041735
88 C4 Ryd(3p) 0.001084636 - 0.486108829
89 C4 Ryd(4p) 0.000350663 - 0.496389364
90 C4 Ryd(5p) 0.000004993 - 2.566769100
91 C4 Val(2p) 1.128699184 - -0.057919910
92 C4 Ryd(3p) 0.005150536 - 1.066239116
93 C4 Ryd(4p) 0.000240097 - 0.943154778
94 C4 Ryd(5p) 0.000040943 - 3.346918079
95 C4 Val(2p) 1.087214861 - -0.045964974
96 C4 Ryd(3p) 0.003837234 - 0.952795975
97 C4 Ryd(4p) 0.000202642 - 1.420722351
98 C4 Ryd(5p) 0.000082749 - 3.169724214
99 C4 Ryd(3d) 0.000419132 - 1.525737220
100 C4 Ryd(4d) 0.000035843 - 2.874184606
101 C4 Ryd(3d) 0.000374693 - 1.532395440
102 C4 Ryd(4d) 0.000064971 - 2.886208811
103 C4 Ryd(3d) 0.000785383 - 2.370874241
104 C4 Ryd(4d) 0.000472087 - 3.658546357
105 C4 Ryd(3d) 0.001191559 - 1.980063355
106 C4 Ryd(4d) 0.000133139 - 3.351807820
107 C4 Ryd(3d) 0.000987167 - 2.458081492
108 C4 Ryd(4d) 0.000173710 - 3.594516566
109 C5 Cor(1s) 1.999983505 - -10.235594643
110 C5 Val(2s) 0.893083537 - -0.081005439
111 C5 Ryd(3s) 0.000951643 - 1.392537386
112 C5 Ryd(5s) 0.000034090 - 9.430716479
113 C5 Ryd(4s) 0.000005663 - 8.471997993
114 C5 Val(2p) 1.067201675 - -0.143787619
115 C5 Ryd(4p) 0.000582682 - 0.565080932
116 C5 Ryd(3p) 0.000217130 - 0.403081196
117 C5 Ryd(5p) 0.000004581 - 2.759270093
118 C5 Val(2p) 1.122718704 - -0.066164264
119 C5 Ryd(4p) 0.001684012 - 1.110275074
120 C5 Ryd(3p) 0.000323022 - 0.767239849
121 C5 Ryd(5p) 0.000154114 - 3.216646622
122 C5 Val(2p) 1.058884619 - -0.056282446
123 C5 Ryd(4p) 0.005366621 - 1.289841634
124 C5 Ryd(3p) 0.000081148 - 1.782574118
125 C5 Ryd(5p) 0.000128827 - 3.813570515
126 C5 Ryd(3d) 0.000477661 - 2.089318131
127 C5 Ryd(4d) 0.000001489 - 2.447033833
128 C5 Ryd(3d) 0.000350091 - 2.104780799
129 C5 Ryd(4d) 0.000165398 - 2.491960085
130 C5 Ryd(3d) 0.000463919 - 2.709592690
131 C5 Ryd(4d) 0.000466145 - 3.549771594
132 C5 Ryd(3d) 0.000836660 - 2.753160899
133 C5 Ryd(4d) 0.000375714 - 3.132274042
134 C5 Ryd(3d) 0.000815131 - 2.872796060
135 C5 Ryd(4d) 0.000467745 - 3.815559905
136 C6 Cor(1s) 1.999985295 - -10.204908658
137 C6 Val(2s) 0.950090061 - -0.109970683
138 C6 Ryd(3s) 0.001244564 - 0.986567723
139 C6 Ryd(5s) 0.000018079 - 11.466786977
140 C6 Ryd(4s) 0.000007986 - 11.361425723
141 C6 Val(2p) 0.980881853 - -0.134041735
142 C6 Ryd(3p) 0.001084636 - 0.486108829
143 C6 Ryd(4p) 0.000350663 - 0.496389362
144 C6 Ryd(5p) 0.000004993 - 2.566769102
145 C6 Val(2p) 1.128699184 - -0.057919910
146 C6 Ryd(3p) 0.005150536 - 1.066239138
147 C6 Ryd(4p) 0.000240097 - 0.943154706
148 C6 Ryd(5p) 0.000040943 - 3.346918041
149 C6 Val(2p) 1.087214861 - -0.045964974
150 C6 Ryd(3p) 0.003837234 - 0.952795976
151 C6 Ryd(4p) 0.000202642 - 1.420722270
152 C6 Ryd(5p) 0.000082749 - 3.169724217
153 C6 Ryd(3d) 0.000419132 - 1.525737220
154 C6 Ryd(4d) 0.000035843 - 2.874184606
155 C6 Ryd(3d) 0.000374693 - 1.532395440
156 C6 Ryd(4d) 0.000064971 - 2.886208812
157 C6 Ryd(3d) 0.000785383 - 2.370874242
158 C6 Ryd(4d) 0.000472087 - 3.658546356
159 C6 Ryd(3d) 0.001191559 - 1.980063354
160 C6 Ryd(4d) 0.000133139 - 3.351807820
161 C6 Ryd(3d) 0.000987167 - 2.458081492
162 C6 Ryd(4d) 0.000173710 - 3.594516566
163 H7 Val(1s) 0.780395892 - 0.043893393
164 H7 Ryd(2s) 0.000849423 - 0.670463709
165 H7 Ryd(3s) 0.000137388 - 2.308147833
166 H7 Ryd(2p) 0.000145758 - 1.791997987
167 H7 Ryd(2p) 0.000546987 - 2.486988964
168 H7 Ryd(2p) 0.000200762 - 2.285872998
169 C8 Cor(1s) 1.999976570 - -10.236183511
170 C8 Val(2s) 0.778331261 - -0.056083388
171 C8 Ryd(3s) 0.002713911 - 1.314779197
172 C8 Ryd(5s) 0.000080431 - 11.219425342
173 C8 Ryd(4s) 0.000006718 - 4.794460129
174 C8 Val(2p) 0.999296123 - -0.121079816
175 C8 Ryd(3p) 0.002112499 - 0.662586211
176 C8 Ryd(5p) 0.000025976 - 2.103775106
177 C8 Ryd(4p) 0.000035629 - 0.722889880
178 C8 Val(2p) 0.996296853 - -0.120351800
179 C8 Ryd(3p) 0.006588296 - 0.778896313
180 C8 Ryd(5p) 0.000071745 - 2.362923236
181 C8 Ryd(4p) 0.000022782 - 0.787758266
182 C8 Val(2p) 0.987210157 - 0.103671041
183 C8 Ryd(3p) 0.001289756 - 1.465973492
184 C8 Ryd(5p) 0.000773304 - 2.280996541
185 C8 Ryd(4p) 0.000059421 - 3.015508441
186 C8 Ryd(4d) 0.000018225 - 2.580086211
187 C8 Ryd(3d) 0.000069900 - 1.456513511
188 C8 Ryd(4d) 0.001272095 - 2.658233374
189 C8 Ryd(3d) 0.000025171 - 2.491617330
190 C8 Ryd(4d) 0.000895530 - 2.846828371
191 C8 Ryd(3d) 0.000078085 - 2.673187054
192 C8 Ryd(4d) 0.000027599 - 2.608002206
193 C8 Ryd(3d) 0.000062395 - 1.693497595
194 C8 Ryd(4d) 0.000746895 - 3.935447974
195 C8 Ryd(3d) 0.000174409 - 4.354120554
196 N9 Cor(1s) 1.999988297 - -14.460395195
197 N9 Val(2s) 1.066774955 - -0.332257418
198 N9 Ryd(3s) 0.003481013 - 1.598530348
199 N9 Ryd(4s) 0.000044992 - 14.364792633
200 N9 Ryd(5s) 0.000003132 - 21.089463834
201 N9 Val(2p) 1.283719484 - -0.264454243
202 N9 Ryd(3p) 0.000592332 - 0.667552164
203 N9 Ryd(4p) 0.000084373 - 0.901304936
204 N9 Ryd(5p) 0.000011086 - 3.687138931
205 N9 Val(2p) 1.266657926 - -0.263308253
206 N9 Ryd(3p) 0.000274460 - 0.699456240
207 N9 Ryd(4p) 0.000145251 - 0.960284010
208 N9 Ryd(5p) 0.000007513 - 3.784713755
209 N9 Val(2p) 1.166737921 - -0.182161722
210 N9 Ryd(3p) 0.009172984 - 1.510619765
211 N9 Ryd(4p) 0.000243372 - 1.961625414
212 N9 Ryd(5p) 0.000050317 - 5.107369555
213 N9 Ryd(3d) 0.000000956 - 1.365623452
214 N9 Ryd(4d) 0.000000019 - 4.402969680
215 N9 Ryd(3d) 0.004917157 - 2.034397451
216 N9 Ryd(4d) 0.000016294 - 4.898023123
217 N9 Ryd(3d) 0.005048789 - 2.062015053
218 N9 Ryd(4d) 0.000012870 - 4.986565671
219 N9 Ryd(3d) 0.000001248 - 1.371202991
220 N9 Ryd(4d) 0.000000386 - 4.420430884
221 N9 Ryd(3d) 0.001650878 - 3.868122399
222 N9 Ryd(4d) 0.000125712 - 5.431819033
223 O10 Cor(1s) 1.999992645 - -19.157010741
224 O10 Val(2s) 1.747161345 - -0.705852527
225 O10 Ryd(3s) 0.002817827 - 2.920305206
226 O10 Ryd(4s) 0.000012354 - 2.975369828
227 O10 Ryd(5s) 0.000000275 - 43.629039791
228 O10 Val(2p) 1.698719243 - -0.281933642
229 O10 Ryd(3p) 0.004436952 - 0.566295388
230 O10 Ryd(4p) 0.000007662 - 0.901024372
231 O10 Ryd(5p) 0.000006169 - 4.889619283
232 O10 Val(2p) 1.717359968 - -0.282661494
233 O10 Ryd(3p) 0.004134010 - 0.574266627
234 O10 Ryd(4p) 0.000016689 - 0.913345220
235 O10 Ryd(5p) 0.000004097 - 4.925753824
236 O10 Val(2p) 1.227569015 - -0.228082257
237 O10 Ryd(3p) 0.001571413 - 0.758100212
238 O10 Ryd(4p) 0.000206435 - 0.928555111
239 O10 Ryd(5p) 0.000023608 - 6.256554386
240 O10 Ryd(3d) 0.000000062 - 1.646335876
241 O10 Ryd(4d) 0.000000004 - 6.591582826
242 O10 Ryd(3d) 0.003753492 - 1.956975249
243 O10 Ryd(4d) 0.000031324 - 6.890604169
244 O10 Ryd(3d) 0.003852278 - 1.969063303
245 O10 Ryd(4d) 0.000033426 - 6.903573809
246 O10 Ryd(3d) 0.000000023 - 1.646485673
247 O10 Ryd(4d) 0.000000003 - 6.592786944
248 O10 Ryd(3d) 0.004484660 - 2.480439532
249 O10 Ryd(4d) 0.000032393 - 7.199961425
250 H11 Val(1s) 0.780395892 - 0.043893393
251 H11 Ryd(2s) 0.000849423 - 0.670463710
252 H11 Ryd(3s) 0.000137388 - 2.308147833
253 H11 Ryd(2p) 0.000145758 - 1.791997987
254 H11 Ryd(2p) 0.000546987 - 2.486988964
255 H11 Ryd(2p) 0.000200762 - 2.285872998
256 H12 Val(1s) 0.785131459 - 0.044240820
257 H12 Ryd(2s) 0.000935180 - 0.740641181
258 H12 Ryd(3s) 0.000103333 - 2.280779025
259 H12 Ryd(2p) 0.000127311 - 1.785457554
260 H12 Ryd(2p) 0.000513639 - 2.486883718
261 H12 Ryd(2p) 0.000193875 - 2.280446407
262 H13 Val(1s) 0.787383450 - 0.044347270
263 H13 Ryd(2s) 0.000871100 - 0.711227076
264 H13 Ryd(3s) 0.000103609 - 2.270243119
265 H13 Ryd(2p) 0.000125635 - 1.785188913
266 H13 Ryd(2p) 0.000041543 - 2.178855580
267 H13 Ryd(2p) 0.000665234 - 2.585218137
268 H14 Val(1s) 0.785131459 - 0.044240820
269 H14 Ryd(2s) 0.000935180 - 0.740641180
270 H14 Ryd(3s) 0.000103333 - 2.280779025
271 H14 Ryd(2p) 0.000127311 - 1.785457554
272 H14 Ryd(2p) 0.000513639 - 2.486883718
273 H14 Ryd(2p) 0.000193875 - 2.280446407

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 CR(1)C1 s(100.00%) 1.999986005 - -10.199968804
2 CR(1)C2 s(100.00%) 1.999986225 - -10.200133171
3 CR(1)C3 s(100.00%) 1.999986005 - -10.199968804
4 CR(1)C4 s(100.00%) 1.999985295 - -10.204908658
5 CR(1)C5 s(100.00%) 1.999983505 - -10.235594643
6 CR(1)C6 s(100.00%) 1.999985295 - -10.204908658
7 CR(1)C8 s(100.00%) 1.999976570 - -10.236183511
8 CR(1)N9 s(100.00%) 1.999988297 - -14.460395195
9 CR(1)O10 s(100.00%) 1.999992645 - -19.157010741
10 LP(1)O10 s(76.09%)p0.31(23.89%)d0.00(0.02%) 1.983193365 - -0.661515749
11 LP(2)O10 s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.721309710 - -0.284371433
12 LP(3)O10 s(0.00%)p1.00(99.79%)d0.00(0.21%) 1.702552115 - -0.283610774
13 BD(1)C1(C2) 1s(35.99%)p1.78(63.89%)d0.00(0.11%) 0.999698598 - -0.032323755
14 BD(1)C2(C1) 2s(35.87%)p1.78(64.02%)d0.00(0.11%) 0.995096290 - -0.030346888
15 BD(1)C1(C6) 1s(35.89%)p1.78(63.99%)d0.00(0.12%) 0.991077990 - -0.027982736
16 BD(1)C6(C1) 6s(36.47%)p1.74(63.43%)d0.00(0.11%) 1.001356007 - -0.032343041
17 BD(2)C1(C6) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.989523170 - -0.132377425
18 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.981662512 - -0.134817563
19 BD(1)C1(H14) 1s(28.00%)p2.57(71.95%)d0.00(0.04%) 1.207956777 - -0.134357871
20 BD(1)H14(C1) 14s(99.94%)p0.00(0.06%) 0.785659336 - 0.045741002
21 BD(1)C2(C3) 2s(35.87%)p1.78(64.02%)d0.00(0.11%) 0.995096290 - -0.030346888
22 BD(1)C3(C2) 3s(35.99%)p1.78(63.89%)d0.00(0.11%) 0.999698598 - -0.032323757
23 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.981683866 - -0.131931105
24 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.989508435 - -0.132267431
25 BD(1)C2(H13) 2s(28.15%)p2.55(71.81%)d0.00(0.04%) 1.206931917 - -0.133405237
26 BD(1)H13(C2) 13s(99.94%)p0.00(0.06%) 0.787913909 - 0.045822531
27 BD(1)C3(C4) 3s(35.89%)p1.78(63.99%)d0.00(0.12%) 0.991077990 - -0.027982739
28 BD(1)C4(C3) 4s(36.47%)p1.74(63.43%)d0.00(0.11%) 1.001356007 - -0.032343045
29 BD(1)C3(H12) 3s(28.00%)p2.57(71.95%)d0.00(0.04%) 1.207956777 - -0.134357874
30 BD(1)H12(C3) 12s(99.94%)p0.00(0.06%) 0.785659336 - 0.045741002
31 BD(1)C4(C5) 4s(35.09%)p1.85(64.77%)d0.00(0.13%) 0.958819029 - -0.024411238
32 BD(1)C5(C4) 5s(35.44%)p1.82(64.50%)d0.00(0.07%) 1.036507802 - -0.061074346
33 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.981563695 - -0.134325037
34 BD(2)C5(C4) 5s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.067266153 - -0.143487653
35 BD(1)C4(H11) 4s(28.32%)p2.53(71.64%)d0.00(0.04%) 1.212315430 - -0.138878830
36 BD(1)H11(C4) 11s(99.93%)p0.00(0.07%) 0.780969756 - 0.045456385
37 BD(1)C5(C6) 5s(35.44%)p1.82(64.50%)d0.00(0.07%) 1.036507802 - -0.061074346
38 BD(1)C6(C5) 6s(35.09%)p1.85(64.77%)d0.00(0.13%) 0.958819028 - -0.024411233
39 BD(1)C5(C8) 5s(28.98%)p2.45(70.95%)d0.00(0.07%) 1.004497566 - -0.070133612
40 BD(1)C8(C5) 8s(55.60%)p0.80(44.38%)d0.00(0.02%) 0.994358368 - -0.089068722
41 BD(1)C6(H7) 6s(28.32%)p2.53(71.64%)d0.00(0.04%) 1.212315430 - -0.138878824
42 BD(1)H7(C6) 7s(99.93%)p0.00(0.07%) 0.780969756 - 0.045456385
43 BD(1)C8(N9) 8s(44.37%)p1.25(55.57%)d0.00(0.06%) 0.775148321 - 0.159011911
44 BD(1)N9(C8) 9s(57.88%)p0.73(42.04%)d0.00(0.08%) 1.238033307 - -0.245930674
45 BD(2)C8(N9) 8s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.996745524 - -0.116920709
46 BD(2)N9(C8) 9s(0.00%)p1.00(99.85%)d0.00(0.15%) 1.266905531 - -0.262835495
47 BD(3)C8(N9) 8s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.999263162 - -0.115768410
48 BD(3)N9(C8) 9s(0.00%)p1.00(99.86%)d0.00(0.14%) 1.284092171 - -0.264157026
49 BD(1)N9(O10) 9s(41.89%)p1.39(58.04%)d0.00(0.07%) 1.003191888 - -0.251504987
50 BD(1)O10(N9) 10s(24.05%)p3.14(75.55%)d0.02(0.40%) 0.999692133 - -0.250031968
51 RY(1)C1 s(0.19%)p99.99(93.26%)d34.39(6.55%) 0.005884718 - 1.316044215
52 RY(2)C1 s(0.08%)p99.99(99.38%)d7.06(0.54%) 0.001691683 - 1.374709357
53 RY(3)C1 s(0.00%)p1.00(78.67%)d0.27(21.33%) 0.000816786 - 0.411194041
54 RY(4)C1 s(49.69%)p0.06(2.83%)d0.96(47.48%) 0.000477755 - 1.922611458
55 RY(5)C1 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000416897 - 2.456019062
56 RY(6)C1 s(0.06%)p99.99(35.87%)d99.99(64.07%) 0.000241445 - 2.560362024
57 RY(7)C1 s(1.11%)p16.47(18.25%)d72.79(80.64%) 0.000085395 - 2.216743598
58 RY(8)C1 s(27.03%)p1.11(30.07%)d1.59(42.89%) 0.000035247 - 2.753249085
59 RY(9)C1 s(14.82%)p4.61(68.25%)d1.14(16.93%) 0.000021436 - 2.509936344
60 RY(10)C1 s(0.00%)p1.00(44.10%)d1.27(55.90%) 0.000021921 - 1.036767031
61 RY(11)C1 s(30.72%)p0.90(27.60%)d1.36(41.68%) 0.000015317 - 4.434325170
62 RY(12)C1 s(26.11%)p1.32(34.45%)d1.51(39.44%) 0.000006767 - 5.542347611
63 RY(13)C1 s(26.54%)p0.42(11.16%)d2.35(62.30%) 0.000005082 - 4.052788414
64 RY(14)C1 s(31.52%)p0.80(25.24%)d1.37(43.24%) 0.000002515 - 2.401822835
65 RY(15)C1 s(5.63%)p8.57(48.29%)d8.18(46.08%) 0.000001361 - 2.097488755
66 RY(16)C1 s(17.74%)p2.78(49.34%)d1.86(32.93%) 0.000000092 - 3.335613977
67 RY(17)C1 s(0.00%)p1.00(50.31%)d0.99(49.69%) 0.000000000 - 1.322689909
68 RY(18)C1 s(0.00%)p1.00(16.72%)d4.98(83.28%) 0.000000000 - 2.085412940
69 RY(19)C1 s(0.00%)p1.00(72.35%)d0.38(27.65%) 0.000000053 - 2.714523295
70 RY(20)C1 s(0.00%)p1.00(37.82%)d1.64(62.18%) 0.000000000 - 2.312258350
71 RY(21)C1 s(15.38%)p3.26(50.13%)d2.24(34.49%) 0.000000177 - 2.442878762
72 RY(22)C1 s(53.49%)p0.11(6.04%)d0.76(40.47%) 0.000001041 - 10.688847845
73 RY(1)C2 s(0.30%)p99.99(93.20%)d21.92(6.50%) 0.005806839 - 1.305826822
74 RY(2)C2 s(0.00%)p1.00(99.59%)d0.00(0.41%) 0.001672752 - 1.374239715
75 RY(3)C2 s(0.00%)p1.00(82.26%)d0.22(17.74%) 0.001098956 - 0.395648942
76 RY(4)C2 s(44.00%)p0.06(2.70%)d1.21(53.30%) 0.000488176 - 1.726293125
77 RY(5)C2 s(0.00%)p1.00(0.26%)d99.99(99.74%) 0.000398976 - 2.525285974
78 RY(6)C2 s(0.00%)p1.00(41.27%)d1.42(58.73%) 0.000255120 - 2.323762606
79 RY(7)C2 s(2.59%)p8.90(23.00%)d28.79(74.42%) 0.000080322 - 2.456933140
80 RY(8)C2 s(47.08%)p0.33(15.57%)d0.79(37.36%) 0.000038223 - 1.414891957
81 RY(9)C2 s(0.00%)p1.00(80.38%)d0.24(19.62%) 0.000025802 - 2.226912186
82 RY(10)C2 s(23.50%)p1.34(31.47%)d1.92(45.02%) 0.000009535 - 3.244618902
83 RY(11)C2 s(0.00%)p1.00(13.22%)d6.57(86.78%) 0.000008749 - 2.215710913
84 RY(12)C2 s(0.00%)p1.00(32.48%)d2.08(67.52%) 0.000002120 - 0.913519896
85 RY(13)C2 s(3.06%)p14.37(43.93%)d17.34(53.01%) 0.000002575 - 3.256209078
86 RY(14)C2 s(0.00%)p1.00(75.42%)d0.33(24.58%) 0.000000153 - 0.693025687
87 RY(15)C2 s(20.15%)p1.71(34.50%)d2.25(45.35%) 0.000000161 - 4.716452635
88 RY(16)C2 s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.000000000 - 2.807234598
89 RY(17)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.927068548
90 RY(18)C2 s(0.00%)p1.00(9.68%)d9.33(90.32%) 0.000000000 - 3.054003341
91 RY(19)C2 s(72.06%)p0.25(18.35%)d0.13(9.60%) 0.000000071 - 13.080023492
92 RY(20)C2 s(0.00%)p1.00(65.64%)d0.52(34.36%) 0.000000698 - 2.744108021
93 RY(21)C2 s(27.03%)p0.74(19.92%)d1.96(53.05%) 0.000000282 - 4.985963944
94 RY(22)C2 s(60.36%)p0.29(17.42%)d0.37(22.22%) 0.000000392 - 4.924411109
95 RY(1)C3 s(0.19%)p99.99(93.26%)d34.39(6.55%) 0.005884718 - 1.316044202
96 RY(2)C3 s(0.08%)p99.99(99.38%)d7.06(0.54%) 0.001691683 - 1.374709401
97 RY(3)C3 s(0.00%)p1.00(77.54%)d0.29(22.46%) 0.000834279 - 0.450118894
98 RY(4)C3 s(49.69%)p0.06(2.83%)d0.96(47.48%) 0.000477755 - 1.922611695
99 RY(5)C3 s(0.00%)p1.00(1.10%)d90.28(98.90%) 0.000414183 - 2.415286057
100 RY(6)C3 s(0.06%)p99.99(35.87%)d99.99(64.07%) 0.000241445 - 2.560361985
101 RY(7)C3 s(1.11%)p16.47(18.25%)d72.79(80.64%) 0.000085395 - 2.216743581
102 RY(8)C3 s(27.03%)p1.11(30.07%)d1.59(42.89%) 0.000035247 - 2.753250627
103 RY(9)C3 s(14.82%)p4.61(68.25%)d1.14(16.93%) 0.000021436 - 2.509942901
104 RY(10)C3 s(0.00%)p1.00(44.21%)d1.26(55.79%) 0.000021876 - 1.038448062
105 RY(11)C3 s(30.72%)p0.90(27.60%)d1.36(41.68%) 0.000015317 - 4.434340326
106 RY(12)C3 s(26.11%)p1.32(34.45%)d1.51(39.44%) 0.000006767 - 5.542361773
107 RY(13)C3 s(26.54%)p0.42(11.16%)d2.35(62.30%) 0.000005082 - 4.052814158
108 RY(14)C3 s(31.52%)p0.80(25.24%)d1.37(43.24%) 0.000002515 - 2.401834574
109 RY(15)C3 s(5.63%)p8.57(48.29%)d8.18(46.08%) 0.000001361 - 2.097514922
110 RY(16)C3 s(17.74%)p2.78(49.34%)d1.86(32.92%) 0.000000092 - 3.335420491
111 RY(17)C3 s(0.00%)p1.00(50.18%)d0.99(49.82%) 0.000000000 - 1.328087541
112 RY(18)C3 s(0.00%)p1.00(16.81%)d4.95(83.19%) 0.000000000 - 2.081648503
113 RY(19)C3 s(0.00%)p1.00(72.35%)d0.38(27.65%) 0.000000053 - 2.714540380
114 RY(20)C3 s(0.00%)p1.00(37.86%)d1.64(62.14%) 0.000000000 - 2.310625197
115 RY(21)C3 s(15.37%)p3.26(50.13%)d2.24(34.50%) 0.000000176 - 2.443019364
116 RY(22)C3 s(53.49%)p0.11(6.04%)d0.76(40.47%) 0.000001041 - 10.688825441
117 RY(1)C4 s(0.18%)p99.99(93.29%)d35.57(6.53%) 0.005313069 - 1.326825959
118 RY(2)C4 s(0.21%)p99.99(97.08%)d12.91(2.71%) 0.001596092 - 1.222632695
119 RY(3)C4 s(0.00%)p1.00(79.52%)d0.26(20.48%) 0.001092648 - 0.549968450
120 RY(4)C4 s(58.06%)p0.08(4.87%)d0.64(37.07%) 0.000560171 - 1.479169543
121 RY(5)C4 s(0.00%)p1.00(5.89%)d15.98(94.11%) 0.000454780 - 2.053102050
122 RY(6)C4 s(18.04%)p0.75(13.50%)d3.79(68.46%) 0.000234105 - 1.810614152
123 RY(7)C4 s(2.45%)p18.76(45.89%)d21.12(51.67%) 0.000180431 - 3.886687178
124 RY(8)C4 s(2.23%)p21.70(48.44%)d22.10(49.33%) 0.000132794 - 2.941514253
125 RY(9)C4 s(0.00%)p1.00(33.70%)d1.97(66.30%) 0.000104735 - 1.137448619
126 RY(10)C4 s(21.09%)p1.28(26.90%)d2.47(52.02%) 0.000025106 - 2.323466224
127 RY(11)C4 s(9.88%)p3.74(36.94%)d5.38(53.17%) 0.000017253 - 2.885191489
128 RY(12)C4 s(29.65%)p1.41(41.75%)d0.96(28.59%) 0.000009228 - 4.865788326
129 RY(13)C4 s(68.22%)p0.35(23.91%)d0.12(7.88%) 0.000003989 - 3.488339630
130 RY(14)C4 s(3.88%)p2.98(11.57%)d21.80(84.55%) 0.000004900 - 3.417332652
131 RY(15)C4 s(6.75%)p8.48(57.25%)d5.33(36.00%) 0.000002359 - 2.972290504
132 RY(16)C4 s(6.38%)p6.63(42.29%)d8.04(51.33%) 0.000001185 - 3.466842371
133 RY(17)C4 s(0.00%)p1.00(97.68%)d0.02(2.32%) 0.000000000 - 2.744549105
134 RY(18)C4 s(0.00%)p1.00(18.85%)d4.31(81.15%) 0.000000000 - 2.035626863
135 RY(19)C4 s(44.52%)p0.48(21.29%)d0.77(34.19%) 0.000000139 - 8.458886028
136 RY(20)C4 s(0.00%)p1.00(46.42%)d1.15(53.58%) 0.000000926 - 1.490667384
137 RY(21)C4 s(28.57%)p1.23(35.22%)d1.27(36.21%) 0.000000691 - 7.564480922
138 RY(22)C4 s(0.00%)p1.00(17.99%)d4.56(82.01%) 0.000000000 - 2.356714201
139 RY(1)C5 s(2.40%)p37.42(89.94%)d3.18(7.65%) 0.005406242 - 1.561766076
140 RY(2)C5 s(0.00%)p1.00(94.45%)d0.06(5.55%) 0.001581398 - 1.761185052
141 RY(3)C5 s(90.75%)p0.09(8.44%)d0.01(0.81%) 0.000921416 - 1.349093250
142 RY(4)C5 s(0.00%)p1.00(74.04%)d0.35(25.96%) 0.000770918 - 0.641163918
143 RY(5)C5 s(0.00%)p1.00(34.79%)d1.87(65.21%) 0.000627855 - 3.015555816
144 RY(6)C5 s(0.00%)p1.00(2.49%)d39.09(97.51%) 0.000564886 - 2.201386011
145 RY(7)C5 s(2.58%)p3.72(9.58%)d34.11(87.84%) 0.000427430 - 3.340824860
146 RY(8)C5 s(0.00%)p1.00(19.44%)d4.14(80.56%) 0.000392099 - 2.256261635
147 RY(9)C5 s(1.76%)p24.35(42.85%)d31.48(55.39%) 0.000150452 - 2.560046667
148 RY(10)C5 s(0.00%)p1.00(20.34%)d3.92(79.66%) 0.000105179 - 2.288835665
149 RY(11)C5 s(27.19%)p1.35(36.74%)d1.33(36.07%) 0.000054418 - 5.327305651
150 RY(12)C5 s(0.00%)p1.00(66.96%)d0.49(33.04%) 0.000028974 - 1.294272856
151 RY(13)C5 s(13.18%)p0.57(7.54%)d6.02(79.28%) 0.000013895 - 3.535369707
152 RY(14)C5 s(0.00%)p1.00(42.31%)d1.36(57.69%) 0.000006651 - 2.044840266
153 RY(15)C5 s(0.00%)p1.00(83.48%)d0.20(16.52%) 0.000006391 - 2.987381835
154 RY(16)C5 s(57.70%)p0.01(0.85%)d0.72(41.45%) 0.000002889 - 6.001183375
155 RY(17)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 2.318840447
156 RY(18)C5 s(69.93%)p0.29(20.04%)d0.14(10.03%) 0.000000383 - 8.716654259
157 RY(19)C5 s(0.00%)p1.00(84.09%)d0.19(15.91%) 0.000000000 - 0.752882233
158 RY(20)C5 s(11.80%)p4.59(54.17%)d2.88(34.02%) 0.000000364 - 3.217054711
159 RY(21)C5 s(22.85%)p1.31(29.88%)d2.07(47.27%) 0.000000859 - 3.140855234
160 RY(22)C5 s(0.00%)p1.00(77.63%)d0.29(22.37%) 0.000000000 - 2.644850591
161 RY(1)C6 s(0.18%)p99.99(93.29%)d35.57(6.53%) 0.005313069 - 1.326826020
162 RY(2)C6 s(0.21%)p99.99(97.08%)d12.91(2.71%) 0.001596092 - 1.222632686
163 RY(3)C6 s(0.00%)p1.00(83.50%)d0.20(16.50%) 0.000984265 - 0.436504208
164 RY(4)C6 s(58.06%)p0.08(4.87%)d0.64(37.07%) 0.000560171 - 1.479169509
165 RY(5)C6 s(0.00%)p1.00(2.34%)d41.74(97.66%) 0.000463444 - 2.194069324
166 RY(6)C6 s(18.04%)p0.75(13.50%)d3.79(68.46%) 0.000234105 - 1.810613872
167 RY(7)C6 s(2.45%)p18.76(45.89%)d21.12(51.67%) 0.000180431 - 3.886686129
168 RY(8)C6 s(2.23%)p21.70(48.44%)d22.10(49.33%) 0.000132794 - 2.941512821
169 RY(9)C6 s(0.00%)p1.00(33.25%)d2.01(66.75%) 0.000105637 - 1.111432068
170 RY(10)C6 s(21.09%)p1.28(26.90%)d2.47(52.02%) 0.000025106 - 2.323465462
171 RY(11)C6 s(9.88%)p3.74(36.94%)d5.38(53.17%) 0.000017253 - 2.885192260
172 RY(12)C6 s(29.65%)p1.41(41.75%)d0.96(28.59%) 0.000009228 - 4.865777198
173 RY(13)C6 s(68.22%)p0.35(23.91%)d0.12(7.88%) 0.000003989 - 3.488338159
174 RY(14)C6 s(3.88%)p2.98(11.57%)d21.80(84.55%) 0.000004900 - 3.417334206
175 RY(15)C6 s(6.75%)p8.48(57.25%)d5.33(36.00%) 0.000002359 - 2.972307438
176 RY(16)C6 s(6.38%)p6.63(42.29%)d8.04(51.33%) 0.000001185 - 3.466853117
177 RY(17)C6 s(0.00%)p1.00(97.90%)d0.02(2.10%) 0.000000000 - 2.805873361
178 RY(18)C6 s(0.00%)p1.00(21.10%)d3.74(78.90%) 0.000000000 - 1.924135409
179 RY(19)C6 s(44.52%)p0.48(21.29%)d0.77(34.19%) 0.000000139 - 8.458631590
180 RY(20)C6 s(0.00%)p1.00(46.43%)d1.15(53.57%) 0.000000926 - 1.489673412
181 RY(21)C6 s(28.57%)p1.23(35.22%)d1.27(36.21%) 0.000000691 - 7.564661664
182 RY(22)C6 s(0.00%)p1.00(15.52%)d5.45(84.48%) 0.000000000 - 2.406881416
183 RY(1)H7 s(92.99%)p0.08(7.01%) 0.000907559 - 0.884647897
184 RY(2)H7 s(72.83%)p0.37(27.17%) 0.000183629 - 2.493613885
185 RY(3)H7 s(0.00%)p1.00(100.00%) 0.000145758 - 1.791997987
186 RY(4)H7 s(6.43%)p14.55(93.57%) 0.000042108 - 2.184313074
187 RY(5)H7 s(27.83%)p2.59(72.17%) 0.000027401 - 2.187335658
188 RY(1)C8 s(0.00%)p1.00(99.83%)d0.00(0.17%) 0.006661173 - 0.732795637
189 RY(2)C8 s(0.00%)p1.00(94.51%)d0.06(5.49%) 0.002445711 - 0.782595207
190 RY(3)C8 s(69.53%)p0.36(25.08%)d0.08(5.39%) 0.001194175 - 2.341473667
191 RY(4)C8 s(0.00%)p1.00(7.48%)d12.36(92.52%) 0.001047006 - 2.281147282
192 RY(5)C8 s(14.01%)p3.55(49.67%)d2.59(36.32%) 0.000440962 - 6.014411017
193 RY(6)C8 s(0.00%)p1.00(3.78%)d25.45(96.22%) 0.000441370 - 3.125547891
194 RY(7)C8 s(20.63%)p1.65(34.01%)d2.20(45.37%) 0.000270650 - 3.915182619
195 RY(8)C8 s(0.00%)p1.00(30.45%)d2.28(69.55%) 0.000096867 - 1.866797347
196 RY(9)C8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000088124 - 0.812588019
197 RY(10)C8 s(23.29%)p1.32(30.78%)d1.97(45.93%) 0.000032910 - 3.826651472
198 RY(11)C8 s(27.86%)p0.93(26.00%)d1.66(46.14%) 0.000019510 - 3.574989396
199 RY(12)C8 s(0.00%)p1.00(93.80%)d0.07(6.20%) 0.000011614 - 2.547964846
200 RY(13)C8 s(0.00%)p1.00(78.13%)d0.28(21.87%) 0.000006598 - 2.457821477
201 RY(14)C8 s(21.73%)p2.38(51.61%)d1.23(26.66%) 0.000005370 - 1.853553043
202 RY(15)C8 s(29.92%)p1.57(47.05%)d0.77(23.03%) 0.000003059 - 2.304228460
203 RY(16)C8 s(64.09%)p0.33(21.16%)d0.23(14.75%) 0.000001315 - 5.125028205
204 RY(17)C8 s(0.00%)p1.00(87.90%)d0.14(12.10%) 0.000001759 - 1.263199799
205 RY(18)C8 s(13.44%)p0.94(12.66%)d5.50(73.90%) 0.000001580 - 4.043999439
206 RY(19)C8 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.224011704
207 RY(20)C8 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.000000000 - 0.295462562
208 RY(21)C8 s(0.00%)p1.00(5.81%)d16.21(94.19%) 0.000000000 - 2.726620597
209 RY(22)C8 s(15.54%)p0.13(2.03%)d5.30(82.43%) 0.000000038 - 3.660338615
210 RY(1)N9 s(0.99%)p98.82(97.42%)d1.62(1.59%) 0.005447063 - 1.686781820
211 RY(2)N9 s(0.00%)p1.00(3.65%)d26.40(96.35%) 0.005132844 - 1.970885480
212 RY(3)N9 s(0.00%)p1.00(3.50%)d27.57(96.50%) 0.004916272 - 1.943179162
213 RY(4)N9 s(80.12%)p0.14(11.05%)d0.11(8.82%) 0.001571350 - 2.304134013
214 RY(5)N9 s(0.00%)p1.00(96.70%)d0.03(3.30%) 0.000325735 - 0.676897870
215 RY(6)N9 s(0.00%)p1.00(92.31%)d0.08(7.69%) 0.000087892 - 0.732114169
216 RY(7)N9 s(0.00%)p1.00(97.65%)d0.02(2.35%) 0.000019981 - 1.179498130
217 RY(8)N9 s(18.15%)p1.04(18.87%)d3.47(62.98%) 0.000019777 - 2.823330989
218 RY(9)N9 s(84.81%)p0.11(9.30%)d0.07(5.89%) 0.000016741 - 6.865202727
219 RY(10)N9 s(0.00%)p1.00(98.32%)d0.02(1.68%) 0.000006548 - 0.792886589
220 RY(11)N9 s(29.16%)p2.14(62.42%)d0.29(8.42%) 0.000003018 - 9.767068068
221 RY(12)N9 s(17.03%)p1.25(21.23%)d3.63(61.74%) 0.000002282 - 8.453045963
222 RY(13)N9 s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.000000000 - 3.873799862
223 RY(14)N9 s(14.02%)p3.85(54.03%)d2.28(31.95%) 0.000000992 - 3.917079071
224 RY(15)N9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000975 - 1.149550793
225 RY(16)N9 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.619042339
226 RY(17)N9 s(33.01%)p0.40(13.20%)d1.63(53.79%) 0.000000074 - 12.577557924
227 RY(18)N9 s(0.00%)p1.00(1.68%)d58.43(98.32%) 0.000000000 - 4.901355906
228 RY(19)N9 s(0.00%)p1.00(28.69%)d2.49(71.31%) 0.000000375 - 4.293171250
229 RY(20)N9 s(18.18%)p0.63(11.45%)d3.87(70.37%) 0.000000377 - 6.464822613
230 RY(21)N9 s(4.76%)p0.20(0.93%)d19.80(94.30%) 0.000000041 - 5.847970185
231 RY(22)N9 s(0.00%)p1.00(77.85%)d0.28(22.15%) 0.000000186 - 4.316892946
232 RY(1)O10 s(0.00%)p1.00(96.53%)d0.04(3.47%) 0.004399694 - 0.635582327
233 RY(2)O10 s(0.00%)p1.00(96.95%)d0.03(3.05%) 0.004087991 - 0.666348706
234 RY(3)O10 s(74.99%)p0.25(18.39%)d0.09(6.61%) 0.000865308 - 2.932319446
235 RY(4)O10 s(20.22%)p2.56(51.75%)d1.39(28.03%) 0.000119153 - 1.959375448
236 RY(5)O10 s(19.88%)p3.68(73.08%)d0.35(7.04%) 0.000005957 - 2.223568702
237 RY(6)O10 s(0.00%)p1.00(70.26%)d0.42(29.74%) 0.000003006 - 4.453018917
238 RY(7)O10 s(0.00%)p1.00(94.93%)d0.05(5.07%) 0.000002184 - 1.412314656
239 RY(8)O10 s(41.64%)p0.46(19.30%)d0.94(39.06%) 0.000001973 - 2.277413885
240 RY(9)O10 s(0.00%)p1.00(77.19%)d0.30(22.81%) 0.000000026 - 2.099592256
241 RY(10)O10 s(70.17%)p0.09(6.06%)d0.34(23.77%) 0.000000185 - 32.357178961
242 RY(11)O10 s(0.00%)p1.00(82.77%)d0.21(17.23%) 0.000000065 - 4.312191490
243 RY(12)O10 s(40.62%)p0.89(36.30%)d0.57(23.08%) 0.000000810 - 3.140224907
244 RY(13)O10 s(3.40%)p25.97(88.40%)d2.41(8.19%) 0.000000426 - 6.133583869
245 RY(14)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000066 - 1.541823025
246 RY(15)O10 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 6.696095677
247 RY(16)O10 s(0.00%)p1.00(32.76%)d2.05(67.24%) 0.000000000 - 2.508650757
248 RY(17)O10 s(0.00%)p1.00(23.48%)d3.26(76.52%) 0.000000000 - 5.509351335
249 RY(18)O10 s(0.00%)p1.00(14.63%)d5.83(85.37%) 0.000000517 - 2.263110458
250 RY(19)O10 s(0.00%)p1.00(10.94%)d8.14(89.06%) 0.000000002 - 6.633747412
251 RY(20)O10 s(2.99%)p0.11(0.34%)d32.38(96.68%) 0.000000010 - 3.077209692
252 RY(21)O10 s(0.01%)p0.00(0.01%)d1.00(99.99%) 0.000000000 - 6.495060274
253 RY(22)O10 s(25.95%)p0.27(6.93%)d2.59(67.13%) 0.000000031 - 14.769275858
254 RY(1)H11 s(92.99%)p0.08(7.01%) 0.000907559 - 0.884647897
255 RY(2)H11 s(72.83%)p0.37(27.17%) 0.000183629 - 2.493613885
256 RY(3)H11 s(0.00%)p1.00(100.00%) 0.000145758 - 1.791997987
257 RY(4)H11 s(6.43%)p14.55(93.57%) 0.000042108 - 2.184313074
258 RY(5)H11 s(27.83%)p2.59(72.17%) 0.000027401 - 2.187335658
259 RY(1)H12 s(92.61%)p0.08(7.39%) 0.001004205 - 0.961520896
260 RY(2)H12 s(66.81%)p0.50(33.19%) 0.000152830 - 2.422379321
261 RY(3)H12 s(0.00%)p1.00(100.00%) 0.000127311 - 1.785457554
262 RY(4)H12 s(0.24%)p99.99(99.76%) 0.000042767 - 2.178947639
263 RY(5)H12 s(40.40%)p1.48(59.60%) 0.000018349 - 2.224402292
264 RY(1)H13 s(91.94%)p0.09(8.06%) 0.000941563 - 0.957049447
265 RY(2)H13 s(68.57%)p0.46(31.43%) 0.000150475 - 2.393897066
266 RY(3)H13 s(0.00%)p1.00(100.00%) 0.000125635 - 1.785188913
267 RY(4)H13 s(0.00%)p1.00(100.00%) 0.000041543 - 2.178855580
268 RY(5)H13 s(39.54%)p1.53(60.46%) 0.000017446 - 2.214266558
269 RY(1)H14 s(92.61%)p0.08(7.39%) 0.001004205 - 0.961520895
270 RY(2)H14 s(66.81%)p0.50(33.19%) 0.000152830 - 2.422379322
271 RY(3)H14 s(0.00%)p1.00(100.00%) 0.000127311 - 1.785457554
272 RY(4)H14 s(0.24%)p99.99(99.76%) 0.000042767 - 2.178947639
273 RY(5)H14 s(40.40%)p1.48(59.60%) 0.000018349 - 2.224402292

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 CR(1)C1 538 1.999986005 - -10.199968804
2 CR(1)C2 539 1.999986225 - -10.200133171
3 CR(1)C3 540 1.999986005 - -10.199968804
4 CR(1)C4 541 1.999985295 - -10.204908658
5 CR(1)C5 542 1.999983505 - -10.235594643
6 CR(1)C6 543 1.999985295 - -10.204908658
7 CR(1)C8 544 1.999976570 - -10.236183511
8 CR(1)N9 545 1.999988297 - -14.460395195
9 CR(1)O10 546 1.999992645 - -19.157010741
10 LP(1)O10 547 1.983193365 - -0.661515749
11 LP(2)O10 548 1.721309710 - -0.284371433
12 LP(3)O10 549 1.702552115 - -0.283610774
13 BD(1)C1-C2 550, 551 1.979574254 - -0.615517372
14 BD(1)C1-C6 552, 553 1.978158725 - -0.618878265
15 BD(2)C1-C6 554, 555 1.664014450 - -0.275589196
16 BD(1)C1-H14 556, 557 1.979884412 - -0.503572419
17 BD(1)C2-C3 558, 559 1.979574254 - -0.615517372
18 BD(2)C2-C3 560, 561 1.642903594 - -0.272674557
19 BD(1)C2-H13 562, 563 1.981076349 - -0.503957672
20 BD(1)C3-C4 564, 565 1.978158725 - -0.618878268
21 BD(1)C3-H12 566, 567 1.979884412 - -0.503572419
22 BD(1)C4-C5 568, 569 1.969212365 - -0.619058123
23 BD(2)C4-C5 570, 571 1.645231248 - -0.278347873
24 BD(1)C4-H11 572, 573 1.980739828 - -0.507055876
25 BD(1)C5-C6 574, 575 1.969212365 - -0.619058120
26 BD(1)C5-C8 576, 577 1.975993318 - -0.638358065
27 BD(1)C6-H7 578, 579 1.980739827 - -0.507055875
28 BD(1)C8-N9 580, 581 1.988363403 - -0.925063488
29 BD(2)C8-N9 582, 583 1.983916923 - -0.413448324
30 BD(3)C8-N9 584, 585 1.954561773 - -0.413113184
31 BD(1)N9-O10 586, 587 1.996923619 - -0.976913219
32 BD*(1)C1-C2 0.015220634 - 0.552846729
33 BD*(1)C1-C6 0.014275272 - 0.558552488
34 BD*(2)C1-C6 0.307171231 - 0.008394208
35 BD*(1)C1-H14 0.013731701 - 0.414955550
36 BD*(1)C2-C3 0.015220634 - 0.552846727
37 BD*(2)C2-C3 0.328288708 - 0.008476022
38 BD*(1)C2-H13 0.013769476 - 0.416374966
39 BD*(1)C3-C4 0.014275272 - 0.558552483
40 BD*(1)C3-H12 0.013731701 - 0.414955548
41 BD*(1)C4-C5 0.026114465 - 0.533572539
42 BD*(2)C4-C5 0.403598600 - 0.000535183
43 BD*(1)C4-H11 0.012545358 - 0.413633431
44 BD*(1)C5-C6 0.026114465 - 0.533572541
45 BD*(1)C5-C8 0.022862616 - 0.479155731
46 BD*(1)C6-H7 0.012545358 - 0.413633436
47 BD*(1)C8-N9 0.024818226 - 0.838144726
48 BD*(2)C8-N9 0.279734132 - 0.033692120
49 BD*(3)C8-N9 0.328793560 - 0.033187749
50 BD*(1)N9-O10 0.005960402 - 0.475376263
51 RY(1)C1 588 0.005884718 - 1.316044215
52 RY(2)C1 589 0.001691683 - 1.374709357
53 RY(3)C1 590 0.000816786 - 0.411194041
54 RY(4)C1 591 0.000477755 - 1.922611458
55 RY(5)C1 592 0.000416897 - 2.456019062
56 RY(6)C1 593 0.000241445 - 2.560362024
57 RY(7)C1 594 0.000085395 - 2.216743598
58 RY(8)C1 595 0.000035247 - 2.753249085
59 RY(9)C1 596 0.000021436 - 2.509936344
60 RY(10)C1 597 0.000021921 - 1.036767031
61 RY(11)C1 598 0.000015317 - 4.434325170
62 RY(12)C1 599 0.000006767 - 5.542347611
63 RY(13)C1 600 0.000005082 - 4.052788414
64 RY(14)C1 601 0.000002515 - 2.401822835
65 RY(15)C1 602 0.000001361 - 2.097488755
66 RY(16)C1 603 0.000000092 - 3.335613977
67 RY(17)C1 604 0.000000000 - 1.322689909
68 RY(18)C1 605 0.000000000 - 2.085412940
69 RY(19)C1 606 0.000000053 - 2.714523295
70 RY(20)C1 607 0.000000000 - 2.312258350
71 RY(21)C1 608 0.000000177 - 2.442878762
72 RY(22)C1 609 0.000001041 - 10.688847845
73 RY(1)C2 610 0.005806839 - 1.305826822
74 RY(2)C2 611 0.001672752 - 1.374239715
75 RY(3)C2 612 0.001098956 - 0.395648942
76 RY(4)C2 613 0.000488176 - 1.726293125
77 RY(5)C2 614 0.000398976 - 2.525285974
78 RY(6)C2 615 0.000255120 - 2.323762606
79 RY(7)C2 616 0.000080322 - 2.456933140
80 RY(8)C2 617 0.000038223 - 1.414891957
81 RY(9)C2 618 0.000025802 - 2.226912186
82 RY(10)C2 619 0.000009535 - 3.244618902
83 RY(11)C2 620 0.000008749 - 2.215710913
84 RY(12)C2 621 0.000002120 - 0.913519896
85 RY(13)C2 622 0.000002575 - 3.256209078
86 RY(14)C2 623 0.000000153 - 0.693025687
87 RY(15)C2 624 0.000000161 - 4.716452635
88 RY(16)C2 625 0.000000000 - 2.807234598
89 RY(17)C2 626 0.000000000 - 1.927068548
90 RY(18)C2 627 0.000000000 - 3.054003341
91 RY(19)C2 628 0.000000071 - 13.080023492
92 RY(20)C2 629 0.000000698 - 2.744108021
93 RY(21)C2 630 0.000000282 - 4.985963944
94 RY(22)C2 631 0.000000392 - 4.924411109
95 RY(1)C3 632 0.005884718 - 1.316044202
96 RY(2)C3 633 0.001691683 - 1.374709401
97 RY(3)C3 634 0.000834279 - 0.450118894
98 RY(4)C3 635 0.000477755 - 1.922611695
99 RY(5)C3 636 0.000414183 - 2.415286057
100 RY(6)C3 637 0.000241445 - 2.560361985
101 RY(7)C3 638 0.000085395 - 2.216743581
102 RY(8)C3 639 0.000035247 - 2.753250627
103 RY(9)C3 640 0.000021436 - 2.509942901
104 RY(10)C3 641 0.000021876 - 1.038448062
105 RY(11)C3 642 0.000015317 - 4.434340326
106 RY(12)C3 643 0.000006767 - 5.542361773
107 RY(13)C3 644 0.000005082 - 4.052814158
108 RY(14)C3 645 0.000002515 - 2.401834574
109 RY(15)C3 646 0.000001361 - 2.097514922
110 RY(16)C3 647 0.000000092 - 3.335420491
111 RY(17)C3 648 0.000000000 - 1.328087541
112 RY(18)C3 649 0.000000000 - 2.081648503
113 RY(19)C3 650 0.000000053 - 2.714540380
114 RY(20)C3 651 0.000000000 - 2.310625197
115 RY(21)C3 652 0.000000176 - 2.443019364
116 RY(22)C3 653 0.000001041 - 10.688825441
117 RY(1)C4 654 0.005313069 - 1.326825959
118 RY(2)C4 655 0.001596092 - 1.222632695
119 RY(3)C4 656 0.001092648 - 0.549968450
120 RY(4)C4 657 0.000560171 - 1.479169543
121 RY(5)C4 658 0.000454780 - 2.053102050
122 RY(6)C4 659 0.000234105 - 1.810614152
123 RY(7)C4 660 0.000180431 - 3.886687178
124 RY(8)C4 661 0.000132794 - 2.941514253
125 RY(9)C4 662 0.000104735 - 1.137448619
126 RY(10)C4 663 0.000025106 - 2.323466224
127 RY(11)C4 664 0.000017253 - 2.885191489
128 RY(12)C4 665 0.000009228 - 4.865788326
129 RY(13)C4 666 0.000003989 - 3.488339630
130 RY(14)C4 667 0.000004900 - 3.417332652
131 RY(15)C4 668 0.000002359 - 2.972290504
132 RY(16)C4 669 0.000001185 - 3.466842371
133 RY(17)C4 670 0.000000000 - 2.744549105
134 RY(18)C4 671 0.000000000 - 2.035626863
135 RY(19)C4 672 0.000000139 - 8.458886028
136 RY(20)C4 673 0.000000926 - 1.490667384
137 RY(21)C4 674 0.000000691 - 7.564480922
138 RY(22)C4 675 0.000000000 - 2.356714201
139 RY(1)C5 676 0.005406242 - 1.561766076
140 RY(2)C5 677 0.001581398 - 1.761185052
141 RY(3)C5 678 0.000921416 - 1.349093250
142 RY(4)C5 679 0.000770918 - 0.641163918
143 RY(5)C5 680 0.000627855 - 3.015555816
144 RY(6)C5 681 0.000564886 - 2.201386011
145 RY(7)C5 682 0.000427430 - 3.340824860
146 RY(8)C5 683 0.000392099 - 2.256261635
147 RY(9)C5 684 0.000150452 - 2.560046667
148 RY(10)C5 685 0.000105179 - 2.288835665
149 RY(11)C5 686 0.000054418 - 5.327305651
150 RY(12)C5 687 0.000028974 - 1.294272856
151 RY(13)C5 688 0.000013895 - 3.535369707
152 RY(14)C5 689 0.000006651 - 2.044840266
153 RY(15)C5 690 0.000006391 - 2.987381835
154 RY(16)C5 691 0.000002889 - 6.001183375
155 RY(17)C5 692 0.000000000 - 2.318840447
156 RY(18)C5 693 0.000000383 - 8.716654259
157 RY(19)C5 694 0.000000000 - 0.752882233
158 RY(20)C5 695 0.000000364 - 3.217054711
159 RY(21)C5 696 0.000000859 - 3.140855234
160 RY(22)C5 697 0.000000000 - 2.644850591
161 RY(1)C6 698 0.005313069 - 1.326826020
162 RY(2)C6 699 0.001596092 - 1.222632686
163 RY(3)C6 700 0.000984265 - 0.436504208
164 RY(4)C6 701 0.000560171 - 1.479169509
165 RY(5)C6 702 0.000463444 - 2.194069324
166 RY(6)C6 703 0.000234105 - 1.810613872
167 RY(7)C6 704 0.000180431 - 3.886686129
168 RY(8)C6 705 0.000132794 - 2.941512821
169 RY(9)C6 706 0.000105637 - 1.111432068
170 RY(10)C6 707 0.000025106 - 2.323465462
171 RY(11)C6 708 0.000017253 - 2.885192260
172 RY(12)C6 709 0.000009228 - 4.865777198
173 RY(13)C6 710 0.000003989 - 3.488338159
174 RY(14)C6 711 0.000004900 - 3.417334206
175 RY(15)C6 712 0.000002359 - 2.972307438
176 RY(16)C6 713 0.000001185 - 3.466853117
177 RY(17)C6 714 0.000000000 - 2.805873361
178 RY(18)C6 715 0.000000000 - 1.924135409
179 RY(19)C6 716 0.000000139 - 8.458631590
180 RY(20)C6 717 0.000000926 - 1.489673412
181 RY(21)C6 718 0.000000691 - 7.564661664
182 RY(22)C6 719 0.000000000 - 2.406881416
183 RY(1)H7 720 0.000907559 - 0.884647897
184 RY(2)H7 721 0.000183629 - 2.493613885
185 RY(3)H7 722 0.000145758 - 1.791997987
186 RY(4)H7 723 0.000042108 - 2.184313074
187 RY(5)H7 724 0.000027401 - 2.187335658
188 RY(1)C8 725 0.006661173 - 0.732795637
189 RY(2)C8 726 0.002445711 - 0.782595207
190 RY(3)C8 727 0.001194175 - 2.341473667
191 RY(4)C8 728 0.001047006 - 2.281147282
192 RY(5)C8 729 0.000440962 - 6.014411017
193 RY(6)C8 730 0.000441370 - 3.125547891
194 RY(7)C8 731 0.000270650 - 3.915182619
195 RY(8)C8 732 0.000096867 - 1.866797347
196 RY(9)C8 733 0.000088124 - 0.812588019
197 RY(10)C8 734 0.000032910 - 3.826651472
198 RY(11)C8 735 0.000019510 - 3.574989396
199 RY(12)C8 736 0.000011614 - 2.547964846
200 RY(13)C8 737 0.000006598 - 2.457821477
201 RY(14)C8 738 0.000005370 - 1.853553043
202 RY(15)C8 739 0.000003059 - 2.304228460
203 RY(16)C8 740 0.000001315 - 5.125028205
204 RY(17)C8 741 0.000001759 - 1.263199799
205 RY(18)C8 742 0.000001580 - 4.043999439
206 RY(19)C8 743 0.000000000 - 3.224011704
207 RY(20)C8 744 0.000000000 - 0.295462562
208 RY(21)C8 745 0.000000000 - 2.726620597
209 RY(22)C8 746 0.000000038 - 3.660338615
210 RY(1)N9 747 0.005447063 - 1.686781820
211 RY(2)N9 748 0.005132844 - 1.970885480
212 RY(3)N9 749 0.004916272 - 1.943179162
213 RY(4)N9 750 0.001571350 - 2.304134013
214 RY(5)N9 751 0.000325735 - 0.676897870
215 RY(6)N9 752 0.000087892 - 0.732114169
216 RY(7)N9 753 0.000019981 - 1.179498130
217 RY(8)N9 754 0.000019777 - 2.823330989
218 RY(9)N9 755 0.000016741 - 6.865202727
219 RY(10)N9 756 0.000006548 - 0.792886589
220 RY(11)N9 757 0.000003018 - 9.767068068
221 RY(12)N9 758 0.000002282 - 8.453045963
222 RY(13)N9 759 0.000000000 - 3.873799862
223 RY(14)N9 760 0.000000992 - 3.917079071
224 RY(15)N9 761 0.000000975 - 1.149550793
225 RY(16)N9 762 0.000000000 - 4.619042339
226 RY(17)N9 763 0.000000074 - 12.577557924
227 RY(18)N9 764 0.000000000 - 4.901355906
228 RY(19)N9 765 0.000000375 - 4.293171250
229 RY(20)N9 766 0.000000377 - 6.464822613
230 RY(21)N9 767 0.000000041 - 5.847970185
231 RY(22)N9 768 0.000000186 - 4.316892946
232 RY(1)O10 769 0.004399694 - 0.635582327
233 RY(2)O10 770 0.004087991 - 0.666348706
234 RY(3)O10 771 0.000865308 - 2.932319446
235 RY(4)O10 772 0.000119153 - 1.959375448
236 RY(5)O10 773 0.000005957 - 2.223568702
237 RY(6)O10 774 0.000003006 - 4.453018917
238 RY(7)O10 775 0.000002184 - 1.412314656
239 RY(8)O10 776 0.000001973 - 2.277413885
240 RY(9)O10 777 0.000000026 - 2.099592256
241 RY(10)O10 778 0.000000185 - 32.357178961
242 RY(11)O10 779 0.000000065 - 4.312191490
243 RY(12)O10 780 0.000000810 - 3.140224907
244 RY(13)O10 781 0.000000426 - 6.133583869
245 RY(14)O10 782 0.000000066 - 1.541823025
246 RY(15)O10 783 0.000000000 - 6.696095677
247 RY(16)O10 784 0.000000000 - 2.508650757
248 RY(17)O10 785 0.000000000 - 5.509351335
249 RY(18)O10 786 0.000000517 - 2.263110458
250 RY(19)O10 787 0.000000002 - 6.633747412
251 RY(20)O10 788 0.000000010 - 3.077209692
252 RY(21)O10 789 0.000000000 - 6.495060274
253 RY(22)O10 790 0.000000031 - 14.769275858
254 RY(1)H11 791 0.000907559 - 0.884647897
255 RY(2)H11 792 0.000183629 - 2.493613885
256 RY(3)H11 793 0.000145758 - 1.791997987
257 RY(4)H11 794 0.000042108 - 2.184313074
258 RY(5)H11 795 0.000027401 - 2.187335658
259 RY(1)H12 796 0.001004205 - 0.961520896
260 RY(2)H12 797 0.000152830 - 2.422379321
261 RY(3)H12 798 0.000127311 - 1.785457554
262 RY(4)H12 799 0.000042767 - 2.178947639
263 RY(5)H12 800 0.000018349 - 2.224402292
264 RY(1)H13 801 0.000941563 - 0.957049447
265 RY(2)H13 802 0.000150475 - 2.393897066
266 RY(3)H13 803 0.000125635 - 1.785188913
267 RY(4)H13 804 0.000041543 - 2.178855580
268 RY(5)H13 805 0.000017446 - 2.214266558
269 RY(1)H14 806 0.001004205 - 0.961520895
270 RY(2)H14 807 0.000152830 - 2.422379322
271 RY(3)H14 808 0.000127311 - 1.785457554
272 RY(4)H14 809 0.000042767 - 2.178947639
273 RY(5)H14 810 0.000018349 - 2.224402292

Quote

IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE.