WebMO Job Summary

199149: C7H6O3 salicylic acid, 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 C7H6O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -496.218953449 Hartree
Dipole Moment 2.1974 Debye
Server class (200217)
CPU time 256 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.3513230 0.07843169290
b 1.2248865 0.04085781571
c 0.8053510 0.02686361776

Partial Charges

Atom Symbol Charge
1 C 0.644829  
2 C 0.768649  
3 C -0.436097  
4 C -0.111614  
5 C -0.094183  
6 C 0.090417  
7 C -0.416167  
8 O -0.502553  
9 H 0.365686  
10 H 0.102342  
11 H 0.092687  
12 H 0.087544  
13 H 0.116125  
14 O -0.589116  
15 O -0.435650  
16 H 0.317101  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19159
2 - 2 - -19.15605
3 - 2 - -19.13804
4 - 2 - -10.32984
5 - 2 - -10.25951
6 - 2 - -10.20215
7 - 2 - -10.19682
8 - 2 - -10.1967
9 - 2 - -10.18391
10 - 2 - -10.18325
11 - 2 - -1.13521
12 - 2 - -1.07757
13 - 2 - -1.03934
14 - 2 - -0.87586
15 - 2 - -0.79018
16 - 2 - -0.76061
17 - 2 - -0.68398
18 - 2 - -0.63706
19 - 2 - -0.61969
20 - 2 - -0.55708
21 - 2 - -0.53601
22 - 2 - -0.51849
23 - 2 - -0.49158
24 - 2 - -0.47917
25 - 2 - -0.47534
26 - 2 - -0.45321
27 - 2 - -0.42537
28 - 2 - -0.42317
29 - 2 - -0.40677
30 - 2 - -0.39214
31 - 2 - -0.36494
32 - 2 - -0.35708
33 - 2 - -0.34882
34 - 2 - -0.30746
35 - 2 - -0.28028
36 - 2 - -0.2445
37 - 0 - -0.07033
38 - 0 - -0.01762
39 - 0 - -0.00788
40 - 0 - 0.00615
41 - 0 - 0.02352
42 - 0 - 0.02853
43 - 0 - 0.02881
44 - 0 - 0.04399
45 - 0 - 0.04556
46 - 0 - 0.05487
47 - 0 - 0.06763
48 - 0 - 0.07562
49 - 0 - 0.0776
50 - 0 - 0.08783
51 - 0 - 0.09177
52 - 0 - 0.1189
53 - 0 - 0.11986
54 - 0 - 0.12918
55 - 0 - 0.13029
56 - 0 - 0.1391
57 - 0 - 0.1403
58 - 0 - 0.1471
59 - 0 - 0.16043
60 - 0 - 0.16371
61 - 0 - 0.16569
62 - 0 - 0.16786
63 - 0 - 0.17821
64 - 0 - 0.18654
65 - 0 - 0.1906
66 - 0 - 0.20007
67 - 0 - 0.20032
68 - 0 - 0.20734
69 - 0 - 0.21647
70 - 0 - 0.22082
71 - 0 - 0.22734
72 - 0 - 0.22928
73 - 0 - 0.23595
74 - 0 - 0.24815
75 - 0 - 0.24871
76 - 0 - 0.25658
77 - 0 - 0.26384
78 - 0 - 0.26649
79 - 0 - 0.27638
80 - 0 - 0.27943
81 - 0 - 0.29159
82 - 0 - 0.29966
83 - 0 - 0.30946
84 - 0 - 0.31158
85 - 0 - 0.32623
86 - 0 - 0.33492
87 - 0 - 0.34764
88 - 0 - 0.36451
89 - 0 - 0.37203
90 - 0 - 0.38776
91 - 0 - 0.40755
92 - 0 - 0.42448
93 - 0 - 0.44467
94 - 0 - 0.45858
95 - 0 - 0.4701
96 - 0 - 0.48689
97 - 0 - 0.50033
98 - 0 - 0.51106
99 - 0 - 0.51907
100 - 0 - 0.52227
101 - 0 - 0.52793
102 - 0 - 0.52928
103 - 0 - 0.5555
104 - 0 - 0.56222
105 - 0 - 0.57098
106 - 0 - 0.5734
107 - 0 - 0.59143
108 - 0 - 0.59814
109 - 0 - 0.61895
110 - 0 - 0.62163
111 - 0 - 0.62413
112 - 0 - 0.63339
113 - 0 - 0.64232
114 - 0 - 0.66549
115 - 0 - 0.67882
116 - 0 - 0.69264
117 - 0 - 0.7054
118 - 0 - 0.71425
119 - 0 - 0.72378
120 - 0 - 0.74105
121 - 0 - 0.75198
122 - 0 - 0.77096
123 - 0 - 0.77981
124 - 0 - 0.79518
125 - 0 - 0.79576
126 - 0 - 0.79902
127 - 0 - 0.8217
128 - 0 - 0.82899
129 - 0 - 0.8305
130 - 0 - 0.84792
131 - 0 - 0.86193
132 - 0 - 0.88249
133 - 0 - 0.91688
134 - 0 - 0.95398
135 - 0 - 0.96857
136 - 0 - 0.97426
137 - 0 - 0.98224
138 - 0 - 1.01057
139 - 0 - 1.02916
140 - 0 - 1.0319
141 - 0 - 1.03716
142 - 0 - 1.07355
143 - 0 - 1.08745
144 - 0 - 1.11135
145 - 0 - 1.12574
146 - 0 - 1.12826
147 - 0 - 1.1416
148 - 0 - 1.15322
149 - 0 - 1.16163
150 - 0 - 1.17922
151 - 0 - 1.17931
152 - 0 - 1.21145
153 - 0 - 1.24303
154 - 0 - 1.25234
155 - 0 - 1.27049
156 - 0 - 1.29183
157 - 0 - 1.29622
158 - 0 - 1.31606
159 - 0 - 1.31943
160 - 0 - 1.33644
161 - 0 - 1.34269
162 - 0 - 1.36914
163 - 0 - 1.37911
164 - 0 - 1.3858
165 - 0 - 1.45212
166 - 0 - 1.47334
167 - 0 - 1.50309
168 - 0 - 1.52844
169 - 0 - 1.53846
170 - 0 - 1.54396
171 - 0 - 1.56012
172 - 0 - 1.5746
173 - 0 - 1.58901
174 - 0 - 1.60599
175 - 0 - 1.63736
176 - 0 - 1.67058
177 - 0 - 1.67728
178 - 0 - 1.70464
179 - 0 - 1.76311
180 - 0 - 1.7927
181 - 0 - 1.80912
182 - 0 - 1.82803
183 - 0 - 1.8755
184 - 0 - 1.88365
185 - 0 - 1.91394
186 - 0 - 1.91698
187 - 0 - 1.99347
188 - 0 - 2.03619
189 - 0 - 2.0412
190 - 0 - 2.08105
191 - 0 - 2.10742
192 - 0 - 2.14053
193 - 0 - 2.18866
194 - 0 - 2.22569
195 - 0 - 2.2529
196 - 0 - 2.29955
197 - 0 - 2.33075
198 - 0 - 2.35514
199 - 0 - 2.40538
200 - 0 - 2.453
201 - 0 - 2.50148
202 - 0 - 2.60413
203 - 0 - 2.62258
204 - 0 - 2.6287
205 - 0 - 2.63646
206 - 0 - 2.6566
207 - 0 - 2.67995
208 - 0 - 2.69156
209 - 0 - 2.71729
210 - 0 - 2.74141
211 - 0 - 2.76048
212 - 0 - 2.76142
213 - 0 - 2.77452
214 - 0 - 2.81179
215 - 0 - 2.82689
216 - 0 - 2.84027
217 - 0 - 2.88457
218 - 0 - 2.90638
219 - 0 - 2.92918
220 - 0 - 2.95072
221 - 0 - 3.03153
222 - 0 - 3.06931
223 - 0 - 3.07769
224 - 0 - 3.09926
225 - 0 - 3.12027
226 - 0 - 3.13373
227 - 0 - 3.16413
228 - 0 - 3.23012
229 - 0 - 3.24614
230 - 0 - 3.26253
231 - 0 - 3.26789
232 - 0 - 3.30172
233 - 0 - 3.30339
234 - 0 - 3.32743
235 - 0 - 3.34382
236 - 0 - 3.38145
237 - 0 - 3.40279
238 - 0 - 3.42912
239 - 0 - 3.44203
240 - 0 - 3.45238
241 - 0 - 3.5034
242 - 0 - 3.52495
243 - 0 - 3.5478
244 - 0 - 3.56068
245 - 0 - 3.58222
246 - 0 - 3.58264
247 - 0 - 3.60517
248 - 0 - 3.60886
249 - 0 - 3.61533
250 - 0 - 3.67328
251 - 0 - 3.68115
252 - 0 - 3.70687
253 - 0 - 3.7428
254 - 0 - 3.7615
255 - 0 - 3.76314
256 - 0 - 3.78633
257 - 0 - 3.84526
258 - 0 - 3.85754
259 - 0 - 3.91565
260 - 0 - 3.93548
261 - 0 - 3.9443
262 - 0 - 3.992
263 - 0 - 4.03198
264 - 0 - 4.05577
265 - 0 - 4.11251
266 - 0 - 4.1724
267 - 0 - 4.43111
268 - 0 - 4.55547
269 - 0 - 4.6275
270 - 0 - 4.77692
271 - 0 - 4.85612
272 - 0 - 4.94468
273 - 0 - 5.01254
274 - 0 - 5.03326
275 - 0 - 5.24996
276 - 0 - 5.29689
277 - 0 - 5.52673
278 - 0 - 5.59429
279 - 0 - 5.84855
280 - 0 - 5.9817
281 - 0 - 6.12616
282 - 0 - 6.73451
283 - 0 - 6.78596
284 - 0 - 6.85025
285 - 0 - 6.94654
286 - 0 - 6.9656
287 - 0 - 6.96621
288 - 0 - 7.00941
289 - 0 - 7.05653
290 - 0 - 7.05916
291 - 0 - 7.14986
292 - 0 - 7.24238
293 - 0 - 7.29059
294 - 0 - 7.33341
295 - 0 - 7.36551
296 - 0 - 7.43418
297 - 0 - 23.68628
298 - 0 - 23.9521
299 - 0 - 24.00712
300 - 0 - 24.06787
301 - 0 - 24.13305
302 - 0 - 24.15819
303 - 0 - 24.17845
304 - 0 - 49.91716
305 - 0 - 50.0091
306 - 0 - 50.07082
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.81445  
2 C -0.25592  
3 C -0.13867  
4 C -0.24334  
5 C -0.14921  
6 C -0.25775  
7 C 0.38741  
8 O -0.67710  
9 H 0.50811  
10 H 0.22262  
11 H 0.20812  
12 H 0.21066  
13 H 0.22405  
14 O -0.66318  
15 O -0.68545  
16 H 0.49521  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999260414 - -10.210714674
2 C1 Val(2S) 0.761720170 - -0.153779475
3 C1 Ryd(4S) 0.003667746 - 1.228943386
4 C1 Ryd(3S) 0.000212854 - 0.817677101
5 C1 Ryd(5S) 0.000059964 - 21.494966566
6 C1 Val(2p) 0.850124359 - -0.050602000
7 C1 Ryd(4p) 0.015179286 - 1.328091896
8 C1 Ryd(3p) 0.000649073 - 0.460208603
9 C1 Ryd(5p) 0.000179512 - 2.450625656
10 C1 Val(2p) 0.777458234 - -0.074712523
11 C1 Ryd(4p) 0.007933112 - 1.271364188
12 C1 Ryd(3p) 0.000505744 - 0.434097319
13 C1 Ryd(5p) 0.000222028 - 2.630030441
14 C1 Val(2p) 0.760010253 - -0.151512289
15 C1 Ryd(4p) 0.000736117 - 0.778737236
16 C1 Ryd(3p) 0.000628168 - 0.267319623
17 C1 Ryd(5p) 0.000127775 - 2.461148967
18 C1 Ryd(4d) 0.001767641 - 3.447381621
19 C1 Ryd(3d) 0.000115218 - 3.291761108
20 C1 Ryd(4d) 0.001467952 - 2.766367975
21 C1 Ryd(3d) 0.000075386 - 2.467986194
22 C1 Ryd(4d) 0.001234326 - 2.694489548
23 C1 Ryd(3d) 0.000078140 - 2.419058517
24 C1 Ryd(4d) 0.001359114 - 3.632161704
25 C1 Ryd(3d) 0.000110216 - 3.454825028
26 C1 Ryd(3d) 0.000380132 - 2.877276058
27 C1 Ryd(4d) 0.000289283 - 2.920324439
28 C2 Cor(1S) 1.998827710 - -10.058425759
29 C2 Val(2S) 0.900381513 - -0.166722776
30 C2 Ryd(3S) 0.000699654 - 1.120158491
31 C2 Ryd(4S) 0.000098174 - 1.414468363
32 C2 Ryd(5S) 0.000016446 - 21.209890155
33 C2 Val(2p) 1.100804198 - -0.103377490
34 C2 Ryd(4p) 0.005191670 - 1.425842694
35 C2 Ryd(3p) 0.000135669 - 0.564719183
36 C2 Ryd(5p) 0.000144479 - 3.542549796
37 C2 Val(2p) 1.095100831 - -0.091722244
38 C2 Ryd(4p) 0.005759908 - 1.595823516
39 C2 Ryd(3p) 0.000267962 - 0.647285006
40 C2 Ryd(5p) 0.000166898 - 3.524634912
41 C2 Val(2p) 1.140883390 - -0.137291831
42 C2 Ryd(4p) 0.000933692 - 0.588387826
43 C2 Ryd(3p) 0.000293540 - 0.351850954
44 C2 Ryd(5p) 0.000035514 - 2.804717986
45 C2 Ryd(3d) 0.001223856 - 2.290067012
46 C2 Ryd(4d) 0.000669678 - 3.727577226
47 C2 Ryd(3d) 0.000503272 - 1.064622476
48 C2 Ryd(4d) 0.000226884 - 3.355384701
49 C2 Ryd(3d) 0.000419868 - 1.087341951
50 C2 Ryd(4d) 0.000170378 - 3.347481412
51 C2 Ryd(3d) 0.000773059 - 2.144444903
52 C2 Ryd(4d) 0.000649749 - 3.763144236
53 C2 Ryd(3d) 0.001498399 - 1.918551453
54 C2 Ryd(4d) 0.000040956 - 3.535063532
55 C3 Cor(1S) 1.999108302 - -10.047326804
56 C3 Val(2S) 0.941619530 - -0.175289495
57 C3 Ryd(4S) 0.001623924 - 1.124767693
58 C3 Ryd(3S) 0.000085046 - 1.097056227
59 C3 Ryd(5S) 0.000010261 - 21.353195417
60 C3 Val(2p) 1.049572716 - -0.059585318
61 C3 Ryd(4p) 0.003934471 - 0.935370553
62 C3 Ryd(3p) 0.000574616 - 0.576221070
63 C3 Ryd(5p) 0.000185148 - 3.434441822
64 C3 Val(2p) 1.182698946 - -0.071870200
65 C3 Ryd(4p) 0.006317883 - 1.245690511
66 C3 Ryd(3p) 0.000359249 - 0.368223885
67 C3 Ryd(5p) 0.000069405 - 3.546342605
68 C3 Val(2p) 0.946073413 - -0.122612532
69 C3 Ryd(4p) 0.000898536 - 0.528251047
70 C3 Ryd(3p) 0.000446702 - 0.301220004
71 C3 Ryd(5p) 0.000033492 - 2.781839148
72 C3 Ryd(3d) 0.000659992 - 2.128595468
73 C3 Ryd(4d) 0.000368358 - 3.607056715
74 C3 Ryd(3d) 0.000289511 - 1.389655363
75 C3 Ryd(4d) 0.000178521 - 3.108212975
76 C3 Ryd(3d) 0.000395855 - 1.279763565
77 C3 Ryd(4d) 0.000078330 - 2.989985579
78 C3 Ryd(3d) 0.000691183 - 2.164081190
79 C3 Ryd(4d) 0.000823598 - 3.678356267
80 C3 Ryd(3d) 0.001492024 - 1.837807439
81 C3 Ryd(4d) 0.000079656 - 3.366102312
82 C4 Cor(1S) 1.999144290 - -10.036599626
83 C4 Val(2S) 0.946300622 - -0.173399008
84 C4 Ryd(4S) 0.001266839 - 1.293466827
85 C4 Ryd(3S) 0.000104040 - 1.161747394
86 C4 Ryd(5S) 0.000009163 - 21.033904096
87 C4 Val(2p) 1.162115717 - -0.066530993
88 C4 Ryd(4p) 0.006324533 - 1.109362268
89 C4 Ryd(3p) 0.000276067 - 0.440340051
90 C4 Ryd(5p) 0.000076578 - 3.360403930
91 C4 Val(2p) 1.073264539 - -0.062928630
92 C4 Ryd(4p) 0.004934887 - 0.818114262
93 C4 Ryd(3p) 0.000418627 - 0.608414196
94 C4 Ryd(5p) 0.000182760 - 3.327225331
95 C4 Val(2p) 1.042140690 - -0.120947522
96 C4 Ryd(4p) 0.001528275 - 0.498164587
97 C4 Ryd(3p) 0.000306854 - 0.317309449
98 C4 Ryd(5p) 0.000026413 - 2.743603495
99 C4 Ryd(3d) 0.000762325 - 2.214553604
100 C4 Ryd(4d) 0.000604946 - 3.557588030
101 C4 Ryd(3d) 0.000345187 - 1.353931134
102 C4 Ryd(4d) 0.000073376 - 2.943614227
103 C4 Ryd(3d) 0.000164544 - 1.433919322
104 C4 Ryd(4d) 0.000120112 - 3.011305462
105 C4 Ryd(3d) 0.000749471 - 2.113151934
106 C4 Ryd(4d) 0.000606276 - 3.539392332
107 C4 Ryd(3d) 0.001414304 - 1.839404264
108 C4 Ryd(4d) 0.000079148 - 3.257229400
109 C5 Cor(1S) 1.999167603 - -10.049571871
110 C5 Val(2S) 0.953231774 - -0.183342904
111 C5 Ryd(3S) 0.001171846 - 1.277599998
112 C5 Ryd(4S) 0.000087292 - 2.644607659
113 C5 Ryd(5S) 0.000007580 - 19.676508132
114 C5 Val(2p) 1.124861331 - -0.064744352
115 C5 Ryd(4p) 0.005688330 - 1.011242419
116 C5 Ryd(3p) 0.000352007 - 0.400453106
117 C5 Ryd(5p) 0.000117261 - 3.466124415
118 C5 Val(2p) 1.104637264 - -0.063872314
119 C5 Ryd(4p) 0.005504819 - 0.882051026
120 C5 Ryd(3p) 0.000333914 - 0.508652606
121 C5 Ryd(5p) 0.000125462 - 3.464702001
122 C5 Val(2p) 0.947731165 - -0.122856548
123 C5 Ryd(4p) 0.000724359 - 0.508982189
124 C5 Ryd(3p) 0.000295204 - 0.317247593
125 C5 Ryd(5p) 0.000020103 - 2.731651420
126 C5 Ryd(3d) 0.000807383 - 2.234406232
127 C5 Ryd(4d) 0.000840631 - 3.597061506
128 C5 Ryd(3d) 0.000398589 - 1.344394261
129 C5 Ryd(4d) 0.000080301 - 3.000264170
130 C5 Ryd(3d) 0.000247794 - 1.363838131
131 C5 Ryd(4d) 0.000123687 - 3.017291186
132 C5 Ryd(3d) 0.000812499 - 2.012923710
133 C5 Ryd(4d) 0.000412584 - 3.522802700
134 C5 Ryd(3d) 0.001359625 - 1.812605505
135 C5 Ryd(4d) 0.000068643 - 3.287267423
136 C6 Cor(1S) 1.999052746 - -10.036789669
137 C6 Val(2S) 0.950663998 - -0.177275494
138 C6 Ryd(3S) 0.001697122 - 1.097802506
139 C6 Ryd(4S) 0.000057351 - 1.345582629
140 C6 Ryd(5S) 0.000009996 - 21.208736922
141 C6 Val(2p) 1.066430527 - -0.066168385
142 C6 Ryd(4p) 0.005330666 - 0.937422895
143 C6 Ryd(3p) 0.000440708 - 0.627001018
144 C6 Ryd(5p) 0.000174430 - 3.280625249
145 C6 Val(2p) 1.175857272 - -0.075994729
146 C6 Ryd(4p) 0.005676582 - 1.217151603
147 C6 Ryd(3p) 0.000255121 - 0.523176446
148 C6 Ryd(5p) 0.000098451 - 3.328859327
149 C6 Val(2p) 1.044707412 - -0.123568787
150 C6 Ryd(4p) 0.001479615 - 0.516380787
151 C6 Ryd(3p) 0.000378150 - 0.350112673
152 C6 Ryd(5p) 0.000032540 - 2.720637772
153 C6 Ryd(3d) 0.000985678 - 2.045485675
154 C6 Ryd(4d) 0.000402438 - 3.623164599
155 C6 Ryd(3d) 0.000144492 - 1.322841751
156 C6 Ryd(4d) 0.000128093 - 3.147386383
157 C6 Ryd(3d) 0.000679704 - 1.213207956
158 C6 Ryd(4d) 0.000050660 - 3.067204221
159 C6 Ryd(3d) 0.000683831 - 2.101891992
160 C6 Ryd(4d) 0.000723009 - 3.665299510
161 C6 Ryd(3d) 0.001569003 - 1.813188846
162 C6 Ryd(4d) 0.000042088 - 3.396768166
163 C7 Cor(1S) 1.998807850 - -10.125336246
164 C7 Val(2S) 0.821015774 - -0.145719163
165 C7 Ryd(3S) 0.001076232 - 1.941122838
166 C7 Ryd(4S) 0.000135148 - 1.957750172
167 C7 Ryd(5S) 0.000023347 - 18.743793482
168 C7 Val(2p) 0.830953872 - -0.060552196
169 C7 Ryd(4p) 0.007444455 - 1.175673209
170 C7 Ryd(3p) 0.000460658 - 0.605443667
171 C7 Ryd(5p) 0.000170365 - 3.234683068
172 C7 Val(2p) 1.026226412 - -0.062462047
173 C7 Ryd(4p) 0.006587502 - 1.424718772
174 C7 Ryd(3p) 0.000725720 - 0.663685208
175 C7 Ryd(5p) 0.000198412 - 2.815915999
176 C7 Val(2p) 0.910623521 - -0.130934113
177 C7 Ryd(4p) 0.000526406 - 0.633917987
178 C7 Ryd(3p) 0.000639416 - 0.349011783
179 C7 Ryd(5p) 0.000081393 - 2.669093710
180 C7 Ryd(3d) 0.000960646 - 2.603584059
181 C7 Ryd(4d) 0.000839022 - 3.606220575
182 C7 Ryd(3d) 0.001313186 - 1.988081895
183 C7 Ryd(4d) 0.000098347 - 2.539211256
184 C7 Ryd(3d) 0.000427867 - 1.949233620
185 C7 Ryd(4d) 0.000123964 - 2.603589207
186 C7 Ryd(3d) 0.000752616 - 2.595232152
187 C7 Ryd(4d) 0.000884002 - 3.485643596
188 C7 Ryd(3d) 0.001025965 - 2.453338480
189 C7 Ryd(4d) 0.000466954 - 2.990951493
190 O8 Cor(1S) 1.999736020 - -18.930624747
191 O8 Val(2S) 1.645981567 - -0.914856091
192 O8 Ryd(4S) 0.000852056 - 1.578813929
193 O8 Ryd(3S) 0.000168501 - 1.265208715
194 O8 Ryd(5S) 0.000000420 - 49.669931459
195 O8 Val(2p) 1.439704079 - -0.317128600
196 O8 Ryd(3p) 0.001829097 - 0.712601362
197 O8 Ryd(4p) 0.000165593 - 1.369291134
198 O8 Ryd(5p) 0.000030482 - 5.145171520
199 O8 Val(2p) 1.747958315 - -0.333958962
200 O8 Ryd(3p) 0.001815545 - 0.764363364
201 O8 Ryd(4p) 0.000206659 - 1.407154115
202 O8 Ryd(5p) 0.000046860 - 5.134785644
203 O8 Val(2p) 1.818629004 - -0.321331560
204 O8 Ryd(3p) 0.002539111 - 0.449071339
205 O8 Ryd(4p) 0.000167366 - 1.122092009
206 O8 Ryd(5p) 0.000010212 - 4.835276291
207 O8 Ryd(3d) 0.005581182 - 2.136112299
208 O8 Ryd(4d) 0.000046669 - 7.075684352
209 O8 Ryd(3d) 0.000651082 - 1.686147807
210 O8 Ryd(4d) 0.000022398 - 6.881540513
211 O8 Ryd(3d) 0.003364290 - 1.522344679
212 O8 Ryd(4d) 0.000013846 - 6.775556553
213 O8 Ryd(3d) 0.004254747 - 1.892924372
214 O8 Ryd(4d) 0.000040996 - 7.043062657
215 O8 Ryd(3d) 0.003278217 - 1.841980559
216 O8 Ryd(4d) 0.000008212 - 6.918465755
217 H9 Val(1S) 0.488118310 - 0.114991558
218 H9 Ryd(3S) 0.002274485 - 1.743727352
219 H9 Ryd(2S) 0.000198826 - 1.520390929
220 H9 Ryd(2p) 0.000262629 - 2.665368786
221 H9 Ryd(2p) 0.000487678 - 2.716183271
222 H9 Ryd(2p) 0.000545180 - 1.964011884
223 H10 Val(1S) 0.775692305 - 0.040962918
224 H10 Ryd(2S) 0.000851505 - 1.234209830
225 H10 Ryd(3S) 0.000151612 - 1.771882249
226 H10 Ryd(2p) 0.000066990 - 2.610639513
227 H10 Ryd(2p) 0.000394042 - 2.889662235
228 H10 Ryd(2p) 0.000221260 - 1.946755083
229 H11 Val(1S) 0.790610498 - 0.036150020
230 H11 Ryd(2S) 0.000466880 - 1.037825725
231 H11 Ryd(3S) 0.000154104 - 2.006434907
232 H11 Ryd(2p) 0.000257790 - 2.750327928
233 H11 Ryd(2p) 0.000207142 - 2.686052300
234 H11 Ryd(2p) 0.000188358 - 1.902880760
235 H12 Val(1S) 0.788038543 - 0.040714931
236 H12 Ryd(2S) 0.000488499 - 1.058438671
237 H12 Ryd(3S) 0.000152113 - 2.001276354
238 H12 Ryd(2p) 0.000348457 - 2.855271135
239 H12 Ryd(2p) 0.000096836 - 2.594384568
240 H12 Ryd(2p) 0.000218282 - 1.915300975
241 H13 Val(1S) 0.774452605 - 0.045912331
242 H13 Ryd(2S) 0.000649973 - 1.255656843
243 H13 Ryd(3S) 0.000170195 - 1.744345383
244 H13 Ryd(2p) 0.000065172 - 2.614363643
245 H13 Ryd(2p) 0.000409585 - 2.924268367
246 H13 Ryd(2p) 0.000202683 - 1.924177879
247 O14 Cor(1S) 1.999716635 - -18.880858555
248 O14 Val(2S) 1.706747955 - -0.923542907
249 O14 Ryd(4S) 0.001790554 - 1.297436537
250 O14 Ryd(3S) 0.000197399 - 1.242759427
251 O14 Ryd(5S) 0.000000383 - 49.562664496
252 O14 Val(2p) 1.591375528 - -0.328438973
253 O14 Ryd(3p) 0.000912083 - 0.655988434
254 O14 Ryd(4p) 0.000152829 - 1.143265766
255 O14 Ryd(5p) 0.000065732 - 5.515978892
256 O14 Val(2p) 1.812104376 - -0.301589137
257 O14 Ryd(3p) 0.003555093 - 0.843115817
258 O14 Ryd(4p) 0.000325497 - 1.032186612
259 O14 Ryd(5p) 0.000010139 - 5.182132754
260 O14 Val(2p) 1.524353438 - -0.287172047
261 O14 Ryd(3p) 0.001686467 - 0.534201760
262 O14 Ryd(4p) 0.000194181 - 0.893637790
263 O14 Ryd(5p) 0.000009217 - 4.949764944
264 O14 Ryd(3d) 0.006607894 - 1.825053131
265 O14 Ryd(4d) 0.000078329 - 6.977866893
266 O14 Ryd(3d) 0.005543813 - 1.572040768
267 O14 Ryd(4d) 0.000035831 - 6.842782794
268 O14 Ryd(3d) 0.000482084 - 1.468158244
269 O14 Ryd(4d) 0.000013430 - 6.733258489
270 O14 Ryd(3d) 0.005017622 - 2.004516948
271 O14 Ryd(4d) 0.000041504 - 7.022913902
272 O14 Ryd(3d) 0.002152831 - 1.723164960
273 O14 Ryd(4d) 0.000012978 - 6.878302862
274 O15 Cor(1S) 1.999742955 - -18.976937054
275 O15 Val(2S) 1.677415078 - -0.960998718
276 O15 Ryd(3S) 0.000482984 - 1.384704829
277 O15 Ryd(4S) 0.000062384 - 2.592146884
278 O15 Ryd(5S) 0.000000199 - 49.033182184
279 O15 Val(2p) 1.694985975 - -0.360038001
280 O15 Ryd(3p) 0.001576324 - 0.840102637
281 O15 Ryd(4p) 0.000195020 - 1.246960852
282 O15 Ryd(5p) 0.000044771 - 5.188823499
283 O15 Val(2p) 1.467817549 - -0.356653152
284 O15 Ryd(3p) 0.001594149 - 0.481519716
285 O15 Ryd(4p) 0.000154742 - 1.215256211
286 O15 Ryd(5p) 0.000065800 - 5.208518903
287 O15 Val(2p) 1.822427999 - -0.357805868
288 O15 Ryd(3p) 0.001222742 - 0.417527668
289 O15 Ryd(4p) 0.000059028 - 1.003424014
290 O15 Ryd(5p) 0.000006696 - 4.801647311
291 O15 Ryd(3d) 0.004009948 - 1.869511629
292 O15 Ryd(4d) 0.000070443 - 6.932905589
293 O15 Ryd(3d) 0.002950806 - 1.385159900
294 O15 Ryd(4d) 0.000013986 - 6.681014792
295 O15 Ryd(3d) 0.001607845 - 1.501008595
296 O15 Ryd(4d) 0.000032987 - 6.769844511
297 O15 Ryd(3d) 0.005671630 - 1.873732784
298 O15 Ryd(4d) 0.000037384 - 6.959031672
299 O15 Ryd(3d) 0.003199911 - 1.717171350
300 O15 Ryd(4d) 0.000004406 - 6.828571940
301 H16 Val(1S) 0.501684021 - 0.072543336
302 H16 Ryd(2S) 0.001395839 - 1.334740543
303 H16 Ryd(3S) 0.000431402 - 1.521226749
304 H16 Ryd(2p) 0.000299673 - 2.664492468
305 H16 Ryd(2p) 0.000371895 - 2.269812730
306 H16 Ryd(2p) 0.000605941 - 1.868213934

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(40.17%)p1.49(59.77%)d0.00(0.05%) 0.987836104 - -0.127915973
2 BD(1)C2(C1) 2s(30.10%)p2.32(69.82%)d0.00(0.07%) 1.042071664 - -0.144758990
3 BD(1)C1(O14) 1s(32.75%)p2.05(67.15%)d0.00(0.10%) 0.710085069 - -0.025288240
4 BD(1)O14(C1) 14s(39.65%)p1.51(59.88%)d0.01(0.48%) 1.305556648 - -0.511974038
5 BD(2)C1(O14) 1s(0.00%)p1.00(99.82%)d0.00(0.18%) 0.760707445 - -0.149555389
6 BD(2)O14(C1) 14s(0.00%)p1.00(99.63%)d0.00(0.37%) 1.530138350 - -0.289426503
7 BD(1)C1(O15) 1s(26.97%)p2.70(72.93%)d0.00(0.10%) 0.697233055 - -0.103370946
8 BD(1)O15(C1) 15s(33.90%)p1.94(65.78%)d0.01(0.32%) 1.382175565 - -0.537715712
9 BD(1)C2(C3) 2s(36.12%)p1.77(63.79%)d0.00(0.08%) 1.031985163 - -0.103703620
10 BD(1)C3(C2) 3s(34.41%)p1.90(65.48%)d0.00(0.11%) 0.959874218 - -0.069124692
11 BD(1)C2(C7) 2s(33.63%)p1.97(66.27%)d0.00(0.10%) 1.025317942 - -0.103149037
12 BD(1)C7(C2) 7s(36.97%)p1.70(62.98%)d0.00(0.05%) 0.982750290 - -0.085778305
13 BD(2)C2(C7) 2s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.141255833 - -0.137806024
14 BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.911243916 - -0.130686520
15 BD(1)C3(C4) 3s(36.86%)p1.71(63.04%)d0.00(0.10%) 1.004522407 - -0.073064614
16 BD(1)C4(C3) 4s(35.77%)p1.79(64.11%)d0.00(0.12%) 0.989099089 - -0.065959719
17 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.946797009 - -0.122814983
18 BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.043191565 - -0.122129857
19 BD(1)C3(H13) 3s(28.62%)p2.49(71.34%)d0.00(0.04%) 1.215705801 - -0.147398506
20 BD(1)H13(C3) 13s(99.96%)p0.00(0.04%) 0.774812461 - 0.048173517
21 BD(1)C4(C5) 4s(35.11%)p1.85(64.78%)d0.00(0.12%) 0.995668711 - -0.076477466
22 BD(1)C5(C4) 5s(35.78%)p1.79(64.11%)d0.00(0.11%) 0.999525813 - -0.079208625
23 BD(1)C4(H12) 4s(29.00%)p2.45(70.95%)d0.00(0.04%) 1.204593615 - -0.141410640
24 BD(1)H12(C4) 12s(99.96%)p0.00(0.04%) 0.788386440 - 0.042712451
25 BD(1)C5(C6) 5s(35.91%)p1.78(63.98%)d0.00(0.11%) 0.988543350 - -0.071384852
26 BD(1)C6(C5) 6s(36.71%)p1.72(63.18%)d0.00(0.11%) 1.002471885 - -0.073328159
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.948509834 - -0.123600350
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.046102597 - -0.124465109
29 BD(1)C5(H11) 5s(28.18%)p2.55(71.77%)d0.00(0.05%) 1.201928825 - -0.143797341
30 BD(1)H11(C5) 11s(99.96%)p0.00(0.04%) 0.790966909 - 0.038179680
31 BD(1)C6(C7) 6s(34.00%)p1.94(65.86%)d0.00(0.14%) 0.984040778 - -0.079047779
32 BD(1)C7(C6) 7s(37.13%)p1.69(62.82%)d0.00(0.05%) 1.016190591 - -0.097189304
33 BD(1)C6(H10) 6s(29.18%)p2.43(70.78%)d0.00(0.04%) 1.213558695 - -0.147243736
34 BD(1)H10(C6) 10s(99.96%)p0.00(0.04%) 0.776051927 - 0.043325159
35 BD(1)C7(O8) 7s(25.60%)p2.90(74.28%)d0.00(0.12%) 0.684860534 - -0.075437090
36 BD(1)O8(C7) 8s(34.22%)p1.91(65.49%)d0.01(0.29%) 1.328699447 - -0.495013323
37 BD(1)O8(H9) 8s(23.99%)p3.15(75.63%)d0.02(0.39%) 1.544035445 - -0.477552125
38 BD(1)H9(O8) 9s(99.92%)p0.00(0.08%) 0.488260722 - 0.128517409
39 BD(1)O15(H16) 15s(21.32%)p3.67(78.33%)d0.02(0.35%) 1.494179148 - -0.489866532
40 BD(1)H16(O15) 16s(99.96%)p0.00(0.04%) 0.501866978 - 0.081157008
41 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999264354 - -10.210588603
42 CR(1)C2 s(100.00%)p0.00(0.00%) 1.998825667 - -10.058795986
43 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999110465 - -10.047496158
44 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999147173 - -10.036835627
45 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999169992 - -10.049798863
46 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999054393 - -10.037073087
47 CR(1)C7 s(100.00%)p0.00(0.00%) 1.998813280 - -10.125366178
48 CR(1)O8 s(100.00%)p0.00(0.00%) 1.999735513 - -18.931310198
49 CR(1)O14 s(100.00%)p0.00(0.00%) 1.999715968 - -18.881723899
50 CR(1)O15 s(100.00%)p0.00(0.00%) 1.999742450 - -18.977508253
51 LP(1)O8 s(41.74%)p1.39(58.11%)d0.00(0.15%) 1.975864239 - -0.593975870
52 LP(2)O8 s(0.00%)p1.00(99.79%)d0.00(0.21%) 1.823086684 - -0.324299126
53 LP(1)O14 s(59.09%)p0.69(40.83%)d0.00(0.09%) 1.972962769 - -0.726195372
54 LP(2)O14 s(1.26%)p78.04(98.45%)d0.23(0.29%) 1.847763232 - -0.312781737
55 LP(1)O15 s(44.69%)p1.23(55.17%)d0.00(0.14%) 1.977835080 - -0.649738542
56 LP(2)O15 s(0.00%)p1.00(99.76%)d0.00(0.24%) 1.827166304 - -0.360495949
57 RY*(1)C1 s(3.74%)p25.74(96.17%)d0.03(0.10%) 0.016552469 - 1.203936322
58 RY*(2)C1 s(11.62%)p6.19(71.85%)d1.42(16.53%) 0.005889497 - 1.517785306
59 RY*(3)C1 s(22.49%)p1.17(26.31%)d2.28(51.19%) 0.002300458 - 2.168301130
60 RY*(4)C1 s(0.00%)p1.00(3.52%)d27.39(96.48%) 0.002307705 - 2.581524016
61 RY*(5)C1 s(0.00%)p1.00(9.36%)d9.69(90.64%) 0.001190870 - 1.983147174
62 RY*(6)C1 s(6.77%)p2.87(19.44%)d10.90(73.78%) 0.000799220 - 2.733525319
63 RY*(7)C1 s(48.16%)p0.73(35.03%)d0.35(16.82%) 0.000707500 - 1.482781292
64 RY*(8)C1 s(13.53%)p3.47(46.95%)d2.92(39.52%) 0.000241319 - 3.354917018
65 RY*(9)C1 s(21.97%)p2.19(48.03%)d1.37(30.00%) 0.000137992 - 4.340370917
66 RY*(10)C1 s(0.00%)p1.00(86.44%)d0.16(13.56%) 0.000113164 - 0.795928146
67 RY*(11)C1 s(42.37%)p0.82(34.69%)d0.54(22.94%) 0.000062403 - 5.546278578
68 RY*(12)C1 s(0.00%)p1.00(87.80%)d0.14(12.20%) 0.000034228 - 0.835130312
69 RY*(13)C1 s(12.31%)p4.56(56.13%)d2.56(31.56%) 0.000037511 - 2.925738888
70 RY*(14)C1 s(47.84%)p0.06(2.82%)d1.03(49.35%) 0.000023694 - 2.297733590
71 RY*(15)C1 s(25.60%)p0.06(1.61%)d2.84(72.79%) 0.000002370 - 6.638622188
72 RY*(16)C1 s(0.00%)p1.00(2.89%)d33.57(97.11%) 0.000004611 - 2.699800577
73 RY*(17)C1 s(7.09%)p12.54(88.88%)d0.57(4.04%) 0.000002707 - 2.704094594
74 RY*(18)C1 s(25.62%)p2.46(63.14%)d0.44(11.25%) 0.000011326 - 8.135651021
75 RY*(19)C1 s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.000000012 - 2.313230893
76 RY*(20)C1 s(2.54%)p1.69(4.29%)d36.69(93.17%) 0.000004575 - 3.474050876
77 RY*(21)C1 s(0.00%)p1.00(10.40%)d8.62(89.60%) 0.000000081 - 2.644390043
78 RY*(22)C1 s(8.47%)p0.57(4.81%)d10.24(86.72%) 0.000002478 - 3.193303167
79 RY*(1)C2 s(0.31%)p99.99(93.70%)d19.32(5.99%) 0.005932717 - 1.585430720
80 RY*(2)C2 s(0.10%)p99.99(91.26%)d86.67(8.64%) 0.005499297 - 1.413813851
81 RY*(3)C2 s(0.00%)p1.00(85.14%)d0.17(14.86%) 0.000953606 - 0.741772914
82 RY*(4)C2 s(7.34%)p1.50(11.00%)d11.13(81.66%) 0.000806369 - 2.323181629
83 RY*(5)C2 s(63.06%)p0.13(8.30%)d0.45(28.64%) 0.000738535 - 1.249994823
84 RY*(6)C2 s(0.00%)p1.00(9.03%)d10.07(90.97%) 0.000582240 - 1.329969954
85 RY*(7)C2 s(10.34%)p1.33(13.73%)d7.35(75.94%) 0.000513130 - 2.409484846
86 RY*(8)C2 s(0.00%)p1.00(7.66%)d12.05(92.34%) 0.000403214 - 1.288575807
87 RY*(9)C2 s(16.46%)p3.86(63.57%)d1.21(19.97%) 0.000281669 - 1.836052130
88 RY*(10)C2 s(0.00%)p1.00(14.19%)d6.05(85.81%) 0.000155163 - 2.431833038
89 RY*(11)C2 s(34.20%)p0.90(30.90%)d1.02(34.91%) 0.000133998 - 2.783369578
90 RY*(12)C2 s(0.00%)p1.00(2.70%)d35.99(97.30%) 0.000116483 - 3.337840623
91 RY*(13)C2 s(2.44%)p18.60(45.39%)d21.38(52.17%) 0.000104373 - 3.434229548
92 RY*(14)C2 s(4.24%)p7.67(32.50%)d14.92(63.26%) 0.000108352 - 3.159714251
93 RY*(15)C2 s(7.51%)p4.43(33.24%)d7.89(59.25%) 0.000053843 - 2.317216431
94 RY*(16)C2 s(7.62%)p7.85(59.87%)d4.26(32.51%) 0.000035224 - 2.191039873
95 RY*(17)C2 s(19.78%)p2.68(52.94%)d1.38(27.28%) 0.000023128 - 3.816057422
96 RY*(18)C2 s(94.12%)p0.05(4.42%)d0.02(1.46%) 0.000005553 - 18.905901007
97 RY*(19)C2 s(25.09%)p2.21(55.44%)d0.78(19.47%) 0.000011553 - 1.626874065
98 RY*(20)C2 s(0.00%)p1.00(99.04%)d0.01(0.96%) 0.000000000 - 2.839687104
99 RY*(21)C2 s(0.00%)p1.00(82.24%)d0.22(17.76%) -0.000000000 - 0.630622059
100 RY*(22)C2 s(7.55%)p0.51(3.85%)d11.74(88.60%) 0.000002631 - 3.362019668
101 RY*(1)C3 s(0.19%)p99.99(91.51%)d44.08(8.30%) 0.006145794 - 1.382863025
102 RY*(2)C3 s(0.26%)p99.99(97.92%)d7.10(1.82%) 0.002513306 - 1.204318348
103 RY*(3)C3 s(0.00%)p1.00(78.92%)d0.27(21.08%) 0.000884081 - 0.477074428
104 RY*(4)C3 s(54.91%)p0.07(3.90%)d0.75(41.19%) 0.000837721 - 2.076291133
105 RY*(5)C3 s(9.52%)p6.35(60.48%)d3.15(29.99%) 0.000698639 - 1.503500640
106 RY*(6)C3 s(0.00%)p1.00(0.94%)d99.99(99.06%) 0.000496166 - 2.744461444
107 RY*(7)C3 s(3.47%)p3.05(10.58%)d24.75(85.94%) 0.000311332 - 1.969054026
108 RY*(8)C3 s(0.00%)p1.00(27.21%)d2.68(72.79%) 0.000182429 - 1.051443532
109 RY*(9)C3 s(15.19%)p4.72(71.65%)d0.87(13.17%) 0.000180771 - 1.257685119
110 RY*(10)C3 s(10.44%)p1.31(13.66%)d7.27(75.90%) 0.000152348 - 1.842930405
111 RY*(11)C3 s(35.23%)p1.14(40.04%)d0.70(24.74%) 0.000097195 - 1.893164372
112 RY*(12)C3 s(12.95%)p3.28(42.46%)d3.44(44.59%) 0.000051119 - 3.517595995
113 RY*(13)C3 s(48.32%)p0.27(13.02%)d0.80(38.67%) 0.000038683 - 2.511522034
114 RY*(14)C3 s(9.76%)p1.94(18.98%)d7.30(71.26%) 0.000016755 - 3.590017655
115 RY*(15)C3 s(0.00%)p1.00(84.07%)d0.19(15.93%) 0.000020926 - 0.446404118
116 RY*(16)C3 s(5.87%)p14.49(85.03%)d1.55(9.10%) 0.000010515 - 3.109874495
117 RY*(17)C3 s(89.10%)p0.01(1.31%)d0.11(9.58%) 0.000003076 - 18.674415884
118 RY*(18)C3 s(0.00%)p1.00(2.66%)d36.66(97.34%) 0.000002089 - 3.176433818
119 RY*(19)C3 s(0.00%)p1.00(9.24%)d9.83(90.76%) 0.000011661 - 1.670516329
120 RY*(20)C3 s(1.91%)p14.01(26.73%)d37.41(71.36%) 0.000003295 - 3.042858278
121 RY*(21)C3 s(0.00%)p1.00(97.00%)d0.03(3.00%) -0.000000000 - 2.812796462
122 RY*(22)C3 s(3.01%)p7.61(22.87%)d24.66(74.13%) 0.000000869 - 2.870229919
123 RY*(1)C4 s(0.47%)p99.99(89.49%)d21.37(10.04%) 0.006188594 - 1.285361880
124 RY*(2)C4 s(0.18%)p99.99(99.61%)d1.11(0.20%) 0.002179900 - 1.323070016
125 RY*(3)C4 s(0.00%)p1.00(81.20%)d0.23(18.80%) 0.001187510 - 0.456412387
126 RY*(4)C4 s(23.75%)p1.39(33.01%)d1.82(43.24%) 0.000702165 - 1.541759935
127 RY*(5)C4 s(30.05%)p0.70(21.04%)d1.63(48.91%) 0.000550976 - 2.076027997
128 RY*(6)C4 s(0.00%)p1.00(0.67%)d99.99(99.33%) 0.000288007 - 3.122302644
129 RY*(7)C4 s(51.93%)p0.25(13.05%)d0.67(35.02%) 0.000203220 - 2.186581571
130 RY*(8)C4 s(31.61%)p0.13(3.96%)d2.04(64.43%) 0.000121639 - 1.489131318
131 RY*(9)C4 s(20.03%)p2.72(54.48%)d1.27(25.49%) 0.000048287 - 3.583336424
132 RY*(10)C4 s(2.64%)p28.38(74.99%)d8.47(22.37%) 0.000041258 - 2.890793388
133 RY*(11)C4 s(16.98%)p2.20(37.37%)d2.69(45.65%) 0.000049609 - 1.802170325
134 RY*(12)C4 s(0.00%)p1.00(25.30%)d2.95(74.70%) 0.000036546 - 1.056253733
135 RY*(13)C4 s(16.17%)p0.84(13.52%)d4.35(70.31%) 0.000011120 - 2.808903889
136 RY*(14)C4 s(13.85%)p2.01(27.80%)d4.21(58.34%) 0.000009626 - 2.615803007
137 RY*(15)C4 s(1.33%)p32.45(43.11%)d41.82(55.56%) 0.000016319 - 1.982426122
138 RY*(16)C4 s(0.00%)p1.00(8.15%)d11.27(91.85%) 0.000000008 - 3.108081755
139 RY*(17)C4 s(0.00%)p1.00(11.92%)d7.39(88.08%) 0.000000871 - 1.237843602
140 RY*(18)C4 s(0.00%)p1.00(74.91%)d0.33(25.09%) 0.000000194 - 0.530908362
141 RY*(19)C4 s(0.00%)p1.00(97.87%)d0.02(2.13%) 0.000000751 - 2.791227528
142 RY*(20)C4 s(83.96%)p0.15(12.55%)d0.04(3.49%) 0.000000584 - 17.831262279
143 RY*(21)C4 s(6.57%)p10.83(71.18%)d3.39(22.25%) 0.000002669 - 2.907827487
144 RY*(22)C4 s(0.58%)p8.62(5.01%)d99.99(94.41%) 0.000000578 - 3.331067477
145 RY*(1)C5 s(0.43%)p99.99(89.62%)d23.22(9.95%) 0.006225989 - 1.260634391
146 RY*(2)C5 s(0.09%)p99.99(98.67%)d14.25(1.24%) 0.002277205 - 1.310800260
147 RY*(3)C5 s(33.74%)p0.43(14.56%)d1.53(51.70%) 0.000785624 - 1.618967029
148 RY*(4)C5 s(0.00%)p1.00(50.45%)d0.98(49.55%) 0.000650388 - 1.451882350
149 RY*(5)C5 s(9.11%)p3.88(35.39%)d6.09(55.50%) 0.000609591 - 1.753570879
150 RY*(6)C5 s(0.00%)p1.00(18.05%)d4.54(81.95%) 0.000409473 - 1.628703780
151 RY*(7)C5 s(49.23%)p0.29(14.47%)d0.74(36.30%) 0.000212402 - 2.656366294
152 RY*(8)C5 s(43.41%)p0.08(3.50%)d1.22(53.09%) 0.000130750 - 1.924051247
153 RY*(9)C5 s(2.26%)p37.05(83.66%)d6.24(14.08%) 0.000056404 - 2.614515017
154 RY*(10)C5 s(0.00%)p1.00(36.48%)d1.74(63.52%) 0.000050361 - 1.445495909
155 RY*(11)C5 s(9.80%)p1.46(14.34%)d7.74(75.86%) 0.000052111 - 1.990505021
156 RY*(12)C5 s(7.55%)p6.68(50.40%)d5.57(42.05%) 0.000038065 - 2.077989951
157 RY*(13)C5 s(13.41%)p5.26(70.55%)d1.20(16.04%) 0.000012614 - 2.624322800
158 RY*(14)C5 s(94.89%)p0.04(3.90%)d0.01(1.21%) 0.000001287 - 19.494372681
159 RY*(15)C5 s(0.00%)p1.00(80.89%)d0.24(19.11%) 0.000000786 - 0.669453473
160 RY*(16)C5 s(1.08%)p35.30(38.03%)d56.52(60.89%) 0.000010561 - 2.627096293
161 RY*(17)C5 s(0.00%)p1.00(11.33%)d7.83(88.67%) 0.000000074 - 2.011018753
162 RY*(18)C5 s(0.00%)p1.00(4.57%)d20.90(95.43%) 0.000000285 - 2.311397903
163 RY*(19)C5 s(22.24%)p1.20(26.67%)d2.30(51.09%) 0.000003877 - 2.663631063
164 RY*(20)C5 s(0.00%)p1.00(98.27%)d0.02(1.73%) 0.000000001 - 2.766460583
165 RY*(21)C5 s(12.60%)p3.44(43.40%)d3.49(43.99%) 0.000002061 - 1.939821380
166 RY*(22)C5 s(0.29%)p44.73(12.97%)d99.99(86.74%) 0.000001328 - 3.225022373
167 RY*(1)C6 s(0.10%)p99.99(89.63%)d99.99(10.27%) 0.006216594 - 1.329526093
168 RY*(2)C6 s(0.37%)p99.99(97.81%)d4.86(1.82%) 0.002879157 - 1.097743464
169 RY*(3)C6 s(58.10%)p0.10(5.92%)d0.62(35.98%) 0.000931368 - 1.885341023
170 RY*(4)C6 s(0.00%)p1.00(93.29%)d0.07(6.71%) 0.000939072 - 0.503958882
171 RY*(5)C6 s(10.22%)p4.72(48.22%)d4.07(41.56%) 0.000461205 - 1.244470200
172 RY*(6)C6 s(0.00%)p1.00(1.41%)d70.03(98.59%) 0.000308445 - 1.735064285
173 RY*(7)C6 s(0.00%)p1.00(18.60%)d4.38(81.40%) 0.000238643 - 1.807209567
174 RY*(8)C6 s(5.82%)p8.42(48.98%)d7.77(45.20%) 0.000240486 - 2.570072242
175 RY*(9)C6 s(29.04%)p0.73(21.14%)d1.72(49.82%) 0.000089943 - 1.626519510
176 RY*(10)C6 s(37.44%)p1.34(50.17%)d0.33(12.39%) 0.000071291 - 2.731424607
177 RY*(11)C6 s(5.01%)p5.00(25.07%)d13.96(69.92%) 0.000053588 - 1.515168058
178 RY*(12)C6 s(5.81%)p5.13(29.83%)d11.07(64.36%) 0.000038032 - 3.594080682
179 RY*(13)C6 s(17.35%)p3.35(58.08%)d1.42(24.57%) 0.000020611 - 2.060834794
180 RY*(14)C6 s(6.71%)p7.65(51.34%)d6.25(41.96%) 0.000008200 - 2.823558118
181 RY*(15)C6 s(89.74%)p0.09(7.82%)d0.03(2.43%) 0.000001345 - 19.547584087
182 RY*(16)C6 s(0.00%)p1.00(10.37%)d8.65(89.63%) 0.000011283 - 1.732165852
183 RY*(17)C6 s(0.00%)p1.00(96.98%)d0.03(3.02%) 0.000000592 - 2.728748076
184 RY*(18)C6 s(0.00%)p1.00(2.16%)d45.35(97.84%) 0.000000003 - 3.301028787
185 RY*(19)C6 s(0.00%)p1.00(77.25%)d0.29(22.75%) 0.000000033 - 0.530492416
186 RY*(20)C6 s(23.13%)p0.48(11.17%)d2.84(65.70%) 0.000006109 - 2.797315750
187 RY*(21)C6 s(10.14%)p5.14(52.12%)d3.72(37.75%) 0.000006226 - 1.955342594
188 RY*(22)C6 s(1.13%)p2.54(2.87%)d84.87(95.99%) 0.000001113 - 3.413640645
189 RY*(1)C7 s(1.31%)p74.31(97.10%)d1.22(1.59%) 0.007914328 - 1.205083027
190 RY*(2)C7 s(1.81%)p50.53(91.64%)d3.61(6.55%) 0.003505501 - 1.440893752
191 RY*(3)C7 s(9.85%)p2.05(20.20%)d7.10(69.95%) 0.002254773 - 1.842339622
192 RY*(4)C7 s(0.00%)p1.00(20.43%)d3.90(79.57%) 0.001724764 - 1.766781931
193 RY*(5)C7 s(8.37%)p5.44(45.53%)d5.51(46.10%) 0.000810810 - 2.969622684
194 RY*(6)C7 s(32.01%)p0.20(6.32%)d1.93(61.68%) 0.000645608 - 1.739501376
195 RY*(7)C7 s(0.00%)p1.00(5.63%)d16.75(94.37%) 0.000565790 - 2.500968715
196 RY*(8)C7 s(1.01%)p7.07(7.14%)d90.99(91.85%) 0.000439649 - 2.378677664
197 RY*(9)C7 s(42.78%)p0.43(18.33%)d0.91(38.89%) 0.000263020 - 3.381470325
198 RY*(10)C7 s(0.00%)p1.00(61.22%)d0.63(38.78%) 0.000226513 - 1.558937908
199 RY*(11)C7 s(13.36%)p1.34(17.97%)d5.14(68.68%) 0.000120327 - 2.756624955
200 RY*(12)C7 s(6.38%)p13.29(84.79%)d1.38(8.82%) 0.000070968 - 2.443506417
201 RY*(13)C7 s(0.00%)p1.00(26.99%)d2.71(73.01%) 0.000055111 - 1.775021641
202 RY*(14)C7 s(37.17%)p1.20(44.56%)d0.49(18.27%) 0.000054221 - 2.079857958
203 RY*(15)C7 s(8.19%)p10.11(82.80%)d1.10(9.01%) 0.000020965 - 3.012140345
204 RY*(16)C7 s(34.10%)p0.51(17.55%)d1.42(48.35%) 0.000021982 - 4.142793616
205 RY*(17)C7 s(84.89%)p0.16(13.17%)d0.02(1.94%) 0.000005556 - 15.695188424
206 RY*(18)C7 s(0.00%)p1.00(4.89%)d19.44(95.11%) 0.000010830 - 1.952794665
207 RY*(19)C7 s(5.30%)p9.40(49.83%)d8.46(44.87%) 0.000008117 - 2.028339568
208 RY*(20)C7 s(0.00%)p1.00(86.13%)d0.16(13.87%) 0.000007174 - 0.490342083
209 RY*(21)C7 s(0.00%)p1.00(94.76%)d0.06(5.24%) -0.000000000 - 2.687044921
210 RY*(22)C7 s(13.79%)p0.22(2.99%)d6.04(83.22%) 0.000004430 - 3.171418261
211 RY*(1)O8 s(0.00%)p1.00(94.15%)d0.06(5.85%) 0.002154442 - 0.599565825
212 RY*(2)O8 s(10.46%)p8.34(87.15%)d0.23(2.39%) 0.002092357 - 0.989480347
213 RY*(3)O8 s(59.37%)p0.53(31.27%)d0.16(9.36%) 0.000533078 - 1.208651987
214 RY*(4)O8 s(2.39%)p16.04(38.38%)d24.75(59.23%) 0.000226719 - 1.614610921
215 RY*(5)O8 s(34.55%)p0.65(22.32%)d1.25(43.13%) 0.000182442 - 1.842156200
216 RY*(6)O8 s(7.56%)p2.54(19.16%)d9.70(73.28%) 0.000181736 - 1.937405623
217 RY*(7)O8 s(0.00%)p1.00(22.93%)d3.36(77.07%) 0.000110010 - 1.645879614
218 RY*(8)O8 s(11.65%)p6.89(80.25%)d0.70(8.11%) 0.000070729 - 2.597618683
219 RY*(9)O8 s(0.00%)p1.00(74.20%)d0.35(25.80%) 0.000044577 - 1.119701469
220 RY*(10)O8 s(3.74%)p22.88(85.59%)d2.85(10.67%) 0.000020539 - 2.099758837
221 RY*(11)O8 s(12.01%)p7.16(86.01%)d0.17(1.99%) 0.000027120 - 2.925456664
222 RY*(12)O8 s(1.34%)p16.28(21.79%)d57.46(76.87%) 0.000026238 - 1.768883614
223 RY*(13)O8 s(2.49%)p38.31(95.25%)d0.91(2.26%) 0.000004277 - 5.012839167
224 RY*(14)O8 s(0.18%)p9.46(1.67%)d99.99(98.15%) 0.000001701 - 6.927509101
225 RY*(15)O8 s(0.00%)p1.00(5.03%)d18.90(94.97%) 0.000001386 - 1.802330318
226 RY*(16)O8 s(0.00%)p1.00(3.85%)d24.95(96.15%) 0.000000046 - 6.539295118
227 RY*(17)O8 s(99.77%)p0.00(0.20%)d0.00(0.02%) 0.000000030 - 49.574238127
228 RY*(18)O8 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000000081 - 6.663657705
229 RY*(19)O8 s(54.23%)p0.53(28.54%)d0.32(17.23%) 0.000002570 - 2.052030664
230 RY*(20)O8 s(0.00%)p1.00(1.73%)d56.91(98.27%) 0.000000626 - 6.700420023
231 RY*(21)O8 s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.000000082 - 4.904566708
232 RY*(22)O8 s(0.32%)p4.55(1.48%)d99.99(98.20%) 0.000000412 - 6.705774393
233 RY*(1)H9 s(96.18%)p0.04(3.82%) 0.002440880 - 1.821890496
234 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000545180 - 1.964011884
235 RY*(3)H9 s(25.08%)p2.99(74.92%) 0.000366790 - 2.168660860
236 RY*(4)H9 s(41.73%)p1.40(58.27%) 0.000222620 - 2.636726352
237 RY*(5)H9 s(37.08%)p1.70(62.92%) 0.000050915 - 2.004866779
238 RY*(1)H10 s(99.53%)p0.00(0.47%) 0.000856310 - 1.245185465
239 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000221260 - 1.946755083
240 RY*(3)H10 s(87.87%)p0.14(12.13%) 0.000168003 - 2.052655157
241 RY*(4)H10 s(11.61%)p7.62(88.39%) 0.000039153 - 2.605707736
242 RY*(5)H10 s(1.03%)p95.82(98.97%) 0.000041060 - 2.600483229
243 RY*(1)H11 s(97.86%)p0.02(2.14%) 0.000476197 - 1.151146061
244 RY*(2)H11 s(0.00%)p1.00(100.00%) 0.000188358 - 1.902880760
245 RY*(3)H11 s(93.05%)p0.07(6.95%) 0.000163556 - 2.155846765
246 RY*(4)H11 s(1.53%)p64.20(98.47%) 0.000051557 - 2.556551265
247 RY*(5)H11 s(7.59%)p12.17(92.41%) 0.000038195 - 2.615067109
248 RY*(1)H12 s(97.54%)p0.03(2.46%) 0.000499891 - 1.183799130
249 RY*(2)H12 s(0.00%)p1.00(100.00%) 0.000218282 - 1.915300975
250 RY*(3)H12 s(95.41%)p0.05(4.59%) 0.000158940 - 2.114938940
251 RY*(4)H12 s(0.31%)p99.99(99.69%) 0.000047729 - 2.551818126
252 RY*(5)H12 s(6.78%)p13.75(93.22%) 0.000031449 - 2.656817013
253 RY*(1)H13 s(99.27%)p0.01(0.73%) 0.000655042 - 1.295573738
254 RY*(2)H13 s(0.00%)p1.00(100.00%) 0.000202683 - 1.924177879
255 RY*(3)H13 s(90.33%)p0.11(9.67%) 0.000184562 - 1.993778441
256 RY*(4)H13 s(1.87%)p52.43(98.13%) 0.000058583 - 2.615023702
257 RY*(5)H13 s(8.57%)p10.66(91.43%) 0.000036883 - 2.631997171
258 RY*(1)O14 s(24.14%)p3.01(72.71%)d0.13(3.15%) 0.003649560 - 1.036104382
259 RY*(2)O14 s(0.00%)p1.00(97.82%)d0.02(2.18%) 0.001779259 - 0.518399130
260 RY*(3)O14 s(50.55%)p0.82(41.39%)d0.16(8.06%) 0.000429878 - 0.884829784
261 RY*(4)O14 s(0.00%)p1.00(7.73%)d11.93(92.27%) 0.000276010 - 1.554495290
262 RY*(5)O14 s(9.62%)p2.62(25.21%)d6.77(65.17%) 0.000240267 - 2.024923576
263 RY*(6)O14 s(20.23%)p2.59(52.33%)d1.36(27.44%) 0.000205815 - 1.821394605
264 RY*(7)O14 s(27.77%)p0.96(26.52%)d1.65(45.71%) 0.000153480 - 1.644785400
265 RY*(8)O14 s(0.00%)p1.00(75.55%)d0.32(24.45%) 0.000119262 - 1.780812691
266 RY*(9)O14 s(5.62%)p10.86(61.08%)d5.92(33.29%) 0.000102364 - 1.393496589
267 RY*(10)O14 s(12.38%)p5.52(68.37%)d1.55(19.25%) 0.000026887 - 2.369937382
268 RY*(11)O14 s(1.46%)p14.79(21.62%)d52.63(76.92%) 0.000032717 - 1.716826453
269 RY*(12)O14 s(42.54%)p0.97(41.24%)d0.38(16.22%) 0.000012842 - 1.431420216
270 RY*(13)O14 s(0.74%)p99.99(97.83%)d1.95(1.44%) 0.000002216 - 4.998223962
271 RY*(14)O14 s(1.28%)p1.43(1.82%)d75.87(96.90%) 0.000000889 - 6.621439601
272 RY*(15)O14 s(0.00%)p1.00(8.49%)d10.78(91.51%) 0.000005449 - 1.502910706
273 RY*(16)O14 s(0.00%)p1.00(9.93%)d9.07(90.07%) 0.000000057 - 6.168857000
274 RY*(17)O14 s(99.83%)p0.00(0.10%)d0.00(0.07%) 0.000000020 - 49.354777575
275 RY*(18)O14 s(0.00%)p1.00(0.97%)d99.99(99.03%) 0.000000070 - 6.499175242
276 RY*(19)O14 s(1.48%)p58.83(86.88%)d7.88(11.64%) 0.000007588 - 4.333264370
277 RY*(20)O14 s(1.44%)p0.89(1.28%)d67.39(97.27%) 0.000001843 - 6.666530445
278 RY*(21)O14 s(0.00%)p1.00(99.88%)d0.00(0.12%) 0.000000005 - 4.971449185
279 RY*(22)O14 s(0.92%)p2.66(2.46%)d99.99(96.62%) 0.000000379 - 6.607638563
280 RY*(1)O15 s(7.25%)p12.28(89.00%)d0.52(3.75%) 0.001961965 - 0.983166777
281 RY*(2)O15 s(0.00%)p1.00(94.91%)d0.05(5.09%) 0.000872482 - 0.773073550
282 RY*(3)O15 s(13.51%)p2.77(37.49%)d3.63(49.00%) 0.000729577 - 1.374216087
283 RY*(4)O15 s(0.00%)p1.00(2.14%)d45.65(97.86%) 0.000259275 - 1.508651339
284 RY*(5)O15 s(2.16%)p27.62(59.77%)d17.59(38.07%) 0.000243511 - 1.053466426
285 RY*(6)O15 s(33.74%)p0.73(24.58%)d1.24(41.68%) 0.000121322 - 1.745607267
286 RY*(7)O15 s(6.09%)p10.95(66.72%)d4.46(27.19%) 0.000063055 - 2.231828341
287 RY*(8)O15 s(38.75%)p0.62(24.08%)d0.96(37.17%) 0.000040106 - 2.599874462
288 RY*(9)O15 s(0.00%)p1.00(90.58%)d0.10(9.42%) 0.000022940 - 0.908091830
289 RY*(10)O15 s(0.27%)p71.06(19.40%)d99.99(80.33%) 0.000017565 - 2.140157945
290 RY*(11)O15 s(0.25%)p99.99(89.52%)d40.82(10.23%) 0.000001674 - 4.945215381
291 RY*(12)O15 s(0.00%)p1.00(99.54%)d0.00(0.46%) 0.000000069 - 4.886695894
292 RY*(13)O15 s(88.13%)p0.03(2.62%)d0.10(9.25%) 0.000007471 - 2.538403208
293 RY*(14)O15 s(0.90%)p12.66(11.41%)d97.26(87.69%) 0.000000683 - 5.437465714
294 RY*(15)O15 s(8.49%)p10.45(88.71%)d0.33(2.80%) 0.000008750 - 1.125982043
295 RY*(16)O15 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000000001 - 6.499914373
296 RY*(17)O15 s(0.00%)p1.00(8.36%)d10.96(91.64%) 0.000000596 - 1.521937476
297 RY*(18)O15 s(0.00%)p1.00(4.59%)d20.80(95.41%) 0.000000423 - 6.463952410
298 RY*(19)O15 s(0.41%)p99.99(85.84%)d33.39(13.75%) 0.000002556 - 4.653788069
299 RY*(20)O15 s(0.16%)p8.73(1.41%)d99.99(98.43%) 0.000000571 - 6.715651725
300 RY*(21)O15 s(99.82%)p0.00(0.08%)d0.00(0.10%) 0.000000059 - 49.039987662
301 RY*(22)O15 s(0.13%)p0.69(0.09%)d99.99(99.77%) 0.000000545 - 6.787531685
302 RY*(1)H16 s(90.96%)p0.10(9.04%) 0.001538842 - 1.530630340
303 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000605941 - 1.868213934
304 RY*(3)H16 s(74.61%)p0.34(25.39%) 0.000501463 - 1.500594440
305 RY*(4)H16 s(27.81%)p2.60(72.19%) 0.000257680 - 2.133492476
306 RY*(5)H16 s(6.67%)p13.98(93.33%) 0.000017867 - 2.616941563

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 691, 692 1.975493307 - -0.705062767
2 BD(1)C1-O14 693, 694 1.994778220 - -1.088740512
3 BD(2)C1-O14 695, 696 1.985010426 - -0.408718644
4 BD(1)C1-O15 697, 698 1.995186977 - -0.962167848
5 BD(1)C2-C3 699, 700 1.970861566 - -0.707976725
6 BD(1)C2-C7 701, 702 1.972682430 - -0.714064391
7 BD(2)C2-C7 703, 704 1.610833919 - -0.270949714
8 BD(1)C3-C4 705, 706 1.978779722 - -0.718608568
9 BD(2)C3-C4 707, 708 1.699235642 - -0.266411340
10 BD(1)C3-H13 709, 710 1.977526703 - -0.529075326
11 BD(1)C4-C5 711, 712 1.978753871 - -0.705505116
12 BD(1)C4-H12 713, 714 1.979058848 - -0.525059971
13 BD(1)C5-C6 715, 716 1.977542522 - -0.719399003
14 BD(2)C5-C6 717, 718 1.698331569 - -0.267696387
15 BD(1)C5-H11 719, 720 1.979434858 - -0.529577585
16 BD(1)C6-C7 721, 722 1.976188799 - -0.713403620
17 BD(1)C6-H10 723, 724 1.976838073 - -0.525469307
18 BD(1)C7-O8 725, 726 1.993795027 - -0.939509495
19 BD(1)O8-H9 727, 728 1.986412069 - -0.743862013
20 BD(1)O15-H16 729, 730 1.986286837 - -0.772653656
21 CR(1)C1 731 1.999264354 - -10.210588603
22 CR(1)C2 732 1.998825667 - -10.058795986
23 CR(1)C3 733 1.999110465 - -10.047496158
24 CR(1)C4 734 1.999147173 - -10.036835627
25 CR(1)C5 735 1.999169992 - -10.049798863
26 CR(1)C6 736 1.999054393 - -10.037073087
27 CR(1)C7 737 1.998813280 - -10.125366178
28 CR(1)O8 738 1.999735513 - -18.931310198
29 CR(1)O14 739 1.999715968 - -18.881723899
30 CR(1)O15 740 1.999742450 - -18.977508253
31 LP(1)O8 741 1.975864239 - -0.593975870
32 LP(2)O8 742 1.823086684 - -0.324299126
33 LP(1)O14 743 1.972962768 - -0.726195372
34 LP(2)O14 744 1.847763232 - -0.312781737
35 LP(1)O15 745 1.977835080 - -0.649738542
36 LP(2)O15 746 1.827166304 - -0.360495949
37 RY*(1)C1 747 0.016552469 - 1.203936322
38 RY*(2)C1 748 0.005889497 - 1.517785306
39 RY*(3)C1 749 0.002300458 - 2.168301130
40 RY*(4)C1 750 0.002307705 - 2.581524016
41 RY*(5)C1 751 0.001190870 - 1.983147174
42 RY*(6)C1 752 0.000799220 - 2.733525319
43 RY*(7)C1 753 0.000707500 - 1.482781292
44 RY*(8)C1 754 0.000241319 - 3.354917018
45 RY*(9)C1 755 0.000137992 - 4.340370917
46 RY*(10)C1 756 0.000113164 - 0.795928146
47 RY*(11)C1 757 0.000062403 - 5.546278578
48 RY*(12)C1 758 0.000034228 - 0.835130312
49 RY*(13)C1 759 0.000037511 - 2.925738888
50 RY*(14)C1 760 0.000023694 - 2.297733590
51 RY*(15)C1 761 0.000002370 - 6.638622188
52 RY*(16)C1 762 0.000004611 - 2.699800577
53 RY*(17)C1 763 0.000002707 - 2.704094594
54 RY*(18)C1 764 0.000011326 - 8.135651021
55 RY*(19)C1 765 0.000000012 - 2.313230893
56 RY*(20)C1 766 0.000004575 - 3.474050876
57 RY*(21)C1 767 0.000000081 - 2.644390043
58 RY*(22)C1 768 0.000002478 - 3.193303167
59 RY*(1)C2 769 0.005932717 - 1.585430720
60 RY*(2)C2 770 0.005499297 - 1.413813851
61 RY*(3)C2 771 0.000953606 - 0.741772914
62 RY*(4)C2 772 0.000806369 - 2.323181629
63 RY*(5)C2 773 0.000738535 - 1.249994823
64 RY*(6)C2 774 0.000582240 - 1.329969954
65 RY*(7)C2 775 0.000513130 - 2.409484846
66 RY*(8)C2 776 0.000403214 - 1.288575807
67 RY*(9)C2 777 0.000281669 - 1.836052130
68 RY*(10)C2 778 0.000155163 - 2.431833038
69 RY*(11)C2 779 0.000133998 - 2.783369578
70 RY*(12)C2 780 0.000116483 - 3.337840623
71 RY*(13)C2 781 0.000104373 - 3.434229548
72 RY*(14)C2 782 0.000108352 - 3.159714251
73 RY*(15)C2 783 0.000053843 - 2.317216431
74 RY*(16)C2 784 0.000035224 - 2.191039873
75 RY*(17)C2 785 0.000023128 - 3.816057422
76 RY*(18)C2 786 0.000005553 - 18.905901007
77 RY*(19)C2 787 0.000011553 - 1.626874065
78 RY*(20)C2 788 0.000000000 - 2.839687104
79 RY*(21)C2 789 -0.000000000 - 0.630622059
80 RY*(22)C2 790 0.000002631 - 3.362019668
81 RY*(1)C3 791 0.006145794 - 1.382863025
82 RY*(2)C3 792 0.002513306 - 1.204318348
83 RY*(3)C3 793 0.000884081 - 0.477074428
84 RY*(4)C3 794 0.000837721 - 2.076291133
85 RY*(5)C3 795 0.000698639 - 1.503500640
86 RY*(6)C3 796 0.000496166 - 2.744461444
87 RY*(7)C3 797 0.000311332 - 1.969054026
88 RY*(8)C3 798 0.000182429 - 1.051443532
89 RY*(9)C3 799 0.000180771 - 1.257685119
90 RY*(10)C3 800 0.000152348 - 1.842930405
91 RY*(11)C3 801 0.000097195 - 1.893164372
92 RY*(12)C3 802 0.000051119 - 3.517595995
93 RY*(13)C3 803 0.000038683 - 2.511522034
94 RY*(14)C3 804 0.000016755 - 3.590017655
95 RY*(15)C3 805 0.000020926 - 0.446404118
96 RY*(16)C3 806 0.000010515 - 3.109874495
97 RY*(17)C3 807 0.000003076 - 18.674415884
98 RY*(18)C3 808 0.000002089 - 3.176433818
99 RY*(19)C3 809 0.000011661 - 1.670516329
100 RY*(20)C3 810 0.000003295 - 3.042858278
101 RY*(21)C3 811 -0.000000000 - 2.812796462
102 RY*(22)C3 812 0.000000869 - 2.870229919
103 RY*(1)C4 813 0.006188594 - 1.285361880
104 RY*(2)C4 814 0.002179900 - 1.323070016
105 RY*(3)C4 815 0.001187510 - 0.456412387
106 RY*(4)C4 816 0.000702165 - 1.541759935
107 RY*(5)C4 817 0.000550976 - 2.076027997
108 RY*(6)C4 818 0.000288007 - 3.122302644
109 RY*(7)C4 819 0.000203220 - 2.186581571
110 RY*(8)C4 820 0.000121639 - 1.489131318
111 RY*(9)C4 821 0.000048287 - 3.583336424
112 RY*(10)C4 822 0.000041258 - 2.890793388
113 RY*(11)C4 823 0.000049609 - 1.802170325
114 RY*(12)C4 824 0.000036546 - 1.056253733
115 RY*(13)C4 825 0.000011120 - 2.808903889
116 RY*(14)C4 826 0.000009626 - 2.615803007
117 RY*(15)C4 827 0.000016319 - 1.982426122
118 RY*(16)C4 828 0.000000008 - 3.108081755
119 RY*(17)C4 829 0.000000871 - 1.237843602
120 RY*(18)C4 830 0.000000194 - 0.530908362
121 RY*(19)C4 831 0.000000751 - 2.791227528
122 RY*(20)C4 832 0.000000584 - 17.831262279
123 RY*(21)C4 833 0.000002669 - 2.907827487
124 RY*(22)C4 834 0.000000578 - 3.331067477
125 RY*(1)C5 835 0.006225989 - 1.260634391
126 RY*(2)C5 836 0.002277205 - 1.310800260
127 RY*(3)C5 837 0.000785624 - 1.618967029
128 RY*(4)C5 838 0.000650388 - 1.451882350
129 RY*(5)C5 839 0.000609591 - 1.753570879
130 RY*(6)C5 840 0.000409473 - 1.628703780
131 RY*(7)C5 841 0.000212402 - 2.656366294
132 RY*(8)C5 842 0.000130750 - 1.924051247
133 RY*(9)C5 843 0.000056404 - 2.614515017
134 RY*(10)C5 844 0.000050361 - 1.445495909
135 RY*(11)C5 845 0.000052111 - 1.990505021
136 RY*(12)C5 846 0.000038065 - 2.077989951
137 RY*(13)C5 847 0.000012614 - 2.624322800
138 RY*(14)C5 848 0.000001287 - 19.494372681
139 RY*(15)C5 849 0.000000786 - 0.669453473
140 RY*(16)C5 850 0.000010561 - 2.627096293
141 RY*(17)C5 851 0.000000074 - 2.011018753
142 RY*(18)C5 852 0.000000285 - 2.311397903
143 RY*(19)C5 853 0.000003877 - 2.663631063
144 RY*(20)C5 854 0.000000001 - 2.766460583
145 RY*(21)C5 855 0.000002061 - 1.939821380
146 RY*(22)C5 856 0.000001328 - 3.225022373
147 RY*(1)C6 857 0.006216594 - 1.329526093
148 RY*(2)C6 858 0.002879157 - 1.097743464
149 RY*(3)C6 859 0.000931368 - 1.885341023
150 RY*(4)C6 860 0.000939072 - 0.503958882
151 RY*(5)C6 861 0.000461205 - 1.244470200
152 RY*(6)C6 862 0.000308445 - 1.735064285
153 RY*(7)C6 863 0.000238643 - 1.807209567
154 RY*(8)C6 864 0.000240486 - 2.570072242
155 RY*(9)C6 865 0.000089943 - 1.626519510
156 RY*(10)C6 866 0.000071291 - 2.731424607
157 RY*(11)C6 867 0.000053588 - 1.515168058
158 RY*(12)C6 868 0.000038032 - 3.594080682
159 RY*(13)C6 869 0.000020611 - 2.060834794
160 RY*(14)C6 870 0.000008200 - 2.823558118
161 RY*(15)C6 871 0.000001345 - 19.547584087
162 RY*(16)C6 872 0.000011283 - 1.732165852
163 RY*(17)C6 873 0.000000592 - 2.728748076
164 RY*(18)C6 874 0.000000003 - 3.301028787
165 RY*(19)C6 875 0.000000033 - 0.530492416
166 RY*(20)C6 876 0.000006109 - 2.797315750
167 RY*(21)C6 877 0.000006226 - 1.955342594
168 RY*(22)C6 878 0.000001113 - 3.413640645
169 RY*(1)C7 879 0.007914328 - 1.205083027
170 RY*(2)C7 880 0.003505501 - 1.440893752
171 RY*(3)C7 881 0.002254773 - 1.842339622
172 RY*(4)C7 882 0.001724764 - 1.766781931
173 RY*(5)C7 883 0.000810810 - 2.969622684
174 RY*(6)C7 884 0.000645608 - 1.739501376
175 RY*(7)C7 885 0.000565790 - 2.500968715
176 RY*(8)C7 886 0.000439649 - 2.378677664
177 RY*(9)C7 887 0.000263020 - 3.381470325
178 RY*(10)C7 888 0.000226513 - 1.558937908
179 RY*(11)C7 889 0.000120327 - 2.756624955
180 RY*(12)C7 890 0.000070968 - 2.443506417
181 RY*(13)C7 891 0.000055111 - 1.775021641
182 RY*(14)C7 892 0.000054221 - 2.079857958
183 RY*(15)C7 893 0.000020965 - 3.012140345
184 RY*(16)C7 894 0.000021982 - 4.142793616
185 RY*(17)C7 895 0.000005556 - 15.695188424
186 RY*(18)C7 896 0.000010830 - 1.952794665
187 RY*(19)C7 897 0.000008117 - 2.028339568
188 RY*(20)C7 898 0.000007174 - 0.490342083
189 RY*(21)C7 899 -0.000000000 - 2.687044921
190 RY*(22)C7 900 0.000004430 - 3.171418261
191 RY*(1)O8 901 0.002154442 - 0.599565825
192 RY*(2)O8 902 0.002092357 - 0.989480347
193 RY*(3)O8 903 0.000533078 - 1.208651987
194 RY*(4)O8 904 0.000226719 - 1.614610921
195 RY*(5)O8 905 0.000182442 - 1.842156200
196 RY*(6)O8 906 0.000181736 - 1.937405623
197 RY*(7)O8 907 0.000110010 - 1.645879614
198 RY*(8)O8 908 0.000070729 - 2.597618683
199 RY*(9)O8 909 0.000044577 - 1.119701469
200 RY*(10)O8 910 0.000020539 - 2.099758837
201 RY*(11)O8 911 0.000027120 - 2.925456664
202 RY*(12)O8 912 0.000026238 - 1.768883614
203 RY*(13)O8 913 0.000004277 - 5.012839167
204 RY*(14)O8 914 0.000001701 - 6.927509101
205 RY*(15)O8 915 0.000001386 - 1.802330318
206 RY*(16)O8 916 0.000000046 - 6.539295118
207 RY*(17)O8 917 0.000000030 - 49.574238127
208 RY*(18)O8 918 0.000000081 - 6.663657705
209 RY*(19)O8 919 0.000002570 - 2.052030664
210 RY*(20)O8 920 0.000000626 - 6.700420023
211 RY*(21)O8 921 0.000000082 - 4.904566708
212 RY*(22)O8 922 0.000000412 - 6.705774393
213 RY*(1)H9 923 0.002440880 - 1.821890496
214 RY*(2)H9 924 0.000545180 - 1.964011884
215 RY*(3)H9 925 0.000366790 - 2.168660860
216 RY*(4)H9 926 0.000222620 - 2.636726352
217 RY*(5)H9 927 0.000050915 - 2.004866779
218 RY*(1)H10 928 0.000856310 - 1.245185465
219 RY*(2)H10 929 0.000221260 - 1.946755083
220 RY*(3)H10 930 0.000168003 - 2.052655157
221 RY*(4)H10 931 0.000039153 - 2.605707736
222 RY*(5)H10 932 0.000041060 - 2.600483229
223 RY*(1)H11 933 0.000476197 - 1.151146061
224 RY*(2)H11 934 0.000188358 - 1.902880760
225 RY*(3)H11 935 0.000163556 - 2.155846765
226 RY*(4)H11 936 0.000051557 - 2.556551265
227 RY*(5)H11 937 0.000038195 - 2.615067109
228 RY*(1)H12 938 0.000499891 - 1.183799130
229 RY*(2)H12 939 0.000218282 - 1.915300975
230 RY*(3)H12 940 0.000158940 - 2.114938940
231 RY*(4)H12 941 0.000047729 - 2.551818126
232 RY*(5)H12 942 0.000031449 - 2.656817013
233 RY*(1)H13 943 0.000655042 - 1.295573738
234 RY*(2)H13 944 0.000202683 - 1.924177879
235 RY*(3)H13 945 0.000184562 - 1.993778441
236 RY*(4)H13 946 0.000058583 - 2.615023702
237 RY*(5)H13 947 0.000036883 - 2.631997171
238 RY*(1)O14 948 0.003649560 - 1.036104382
239 RY*(2)O14 949 0.001779259 - 0.518399130
240 RY*(3)O14 950 0.000429878 - 0.884829784
241 RY*(4)O14 951 0.000276010 - 1.554495290
242 RY*(5)O14 952 0.000240267 - 2.024923576
243 RY*(6)O14 953 0.000205815 - 1.821394605
244 RY*(7)O14 954 0.000153480 - 1.644785400
245 RY*(8)O14 955 0.000119262 - 1.780812691
246 RY*(9)O14 956 0.000102364 - 1.393496589
247 RY*(10)O14 957 0.000026887 - 2.369937382
248 RY*(11)O14 958 0.000032717 - 1.716826453
249 RY*(12)O14 959 0.000012842 - 1.431420216
250 RY*(13)O14 960 0.000002216 - 4.998223962
251 RY*(14)O14 961 0.000000889 - 6.621439601
252 RY*(15)O14 962 0.000005449 - 1.502910706
253 RY*(16)O14 963 0.000000057 - 6.168857000
254 RY*(17)O14 964 0.000000020 - 49.354777575
255 RY*(18)O14 965 0.000000070 - 6.499175242
256 RY*(19)O14 966 0.000007588 - 4.333264370
257 RY*(20)O14 967 0.000001843 - 6.666530445
258 RY*(21)O14 968 0.000000005 - 4.971449185
259 RY*(22)O14 969 0.000000379 - 6.607638563
260 RY*(1)O15 970 0.001961965 - 0.983166777
261 RY*(2)O15 971 0.000872482 - 0.773073550
262 RY*(3)O15 972 0.000729577 - 1.374216087
263 RY*(4)O15 973 0.000259275 - 1.508651339
264 RY*(5)O15 974 0.000243511 - 1.053466426
265 RY*(6)O15 975 0.000121322 - 1.745607267
266 RY*(7)O15 976 0.000063055 - 2.231828341
267 RY*(8)O15 977 0.000040106 - 2.599874462
268 RY*(9)O15 978 0.000022940 - 0.908091830
269 RY*(10)O15 979 0.000017565 - 2.140157945
270 RY*(11)O15 980 0.000001674 - 4.945215381
271 RY*(12)O15 981 0.000000069 - 4.886695894
272 RY*(13)O15 982 0.000007471 - 2.538403208
273 RY*(14)O15 983 0.000000683 - 5.437465714
274 RY*(15)O15 984 0.000008750 - 1.125982043
275 RY*(16)O15 985 0.000000001 - 6.499914373
276 RY*(17)O15 986 0.000000596 - 1.521937476
277 RY*(18)O15 987 0.000000423 - 6.463952410
278 RY*(19)O15 988 0.000002556 - 4.653788069
279 RY*(20)O15 989 0.000000571 - 6.715651725
280 RY*(21)O15 990 0.000000059 - 49.039987662
281 RY*(22)O15 991 0.000000545 - 6.787531685
282 RY*(1)H16 992 0.001538842 - 1.530630340
283 RY*(2)H16 993 0.000605941 - 1.868213934
284 RY*(3)H16 994 0.000501463 - 1.500594440
285 RY*(4)H16 995 0.000257680 - 2.133492476
286 RY*(5)H16 996 0.000017867 - 2.616941563
287 BD*(1)C1-C2 0.054414460 - 0.432387804
288 BD*(1)C1-O14 0.020863496 - 0.551478233
289 BD*(2)C1-O14 0.305835370 - -0.030263249
290 BD*(1)C1-O15 0.084221642 - 0.321081191
291 BD*(1)C2-C3 0.020997814 - 0.535148413
292 BD*(1)C2-C7 0.035385801 - 0.525137048
293 BD*(2)C2-C7 0.441665830 - 0.002457170
294 BD*(1)C3-C4 0.014841772 - 0.579584234
295 BD*(2)C3-C4 0.290752932 - 0.021466501
296 BD*(1)C3-H13 0.012991559 - 0.429850337
297 BD*(1)C4-C5 0.016440652 - 0.549819025
298 BD*(1)C4-H12 0.013921207 - 0.426361782
299 BD*(1)C5-C6 0.013472711 - 0.574685992
300 BD*(2)C5-C6 0.296280862 - 0.019630928
301 BD*(1)C5-H11 0.013460876 - 0.423959925
302 BD*(1)C6-C7 0.024042568 - 0.537166537
303 BD*(1)C6-H10 0.012772548 - 0.421550729
304 BD*(1)C7-O8 0.019764954 - 0.369059082
305 BD*(1)O8-H9 0.045884098 - 0.394827297
306 BD*(1)O15-H16 0.009759288 - 0.363944132

Quote

WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR