WebMO Job Summary

134907: C15H27O2N2(+1), Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C15H27N2O2(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -847.647570824 Hartree
Dipole Moment 4.3290 Debye
Server class (135981)
CPU time 271.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.5327860 0.01777182800
b 0.2565635 0.00855803717
c 0.2055623 0.00685682026

Partial Charges

Atom Symbol Charge
1 C -0.457182  
2 C -0.302880  
3 C 0.039722  
4 C -0.300477  
5 C -0.028594  
6 C -0.290323  
7 C -0.461105  
8 H 0.185818  
9 H 0.170670  
10 H 0.147628  
11 H 0.159203  
12 H 0.174022  
13 H 0.196042  
14 N -0.393028  
15 C 0.607205  
16 C -0.366507  
17 C -0.317961  
18 C -0.148560  
19 H 0.202491  
20 H 0.197784  
21 H 0.201403  
22 H 0.191773  
23 H 0.223680  
24 H 0.219803  
25 O -0.571214  
26 H 0.155620  
27 H 0.174048  
28 H 0.178524  
29 N -0.412116  
30 C 0.614103  
31 C -0.374672  
32 C -0.305105  
33 C -0.143753  
34 H 0.167699  
35 H 0.187907  
36 H 0.182617  
37 H 0.186065  
38 H 0.186693  
39 H 0.209450  
40 O -0.603862  
41 H 0.159473  
42 H 0.161793  
43 H 0.178270  
44 H 0.158259  
45 H 0.163084  
46 H 0.496487  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.34075
2 - 2 - -19.25509
3 - 2 - -14.54521
4 - 2 - -14.49768
5 - 2 - -10.46951
6 - 2 - -10.41828
7 - 2 - -10.37278
8 - 2 - -10.36928
9 - 2 - -10.35691
10 - 2 - -10.34487
11 - 2 - -10.34319
12 - 2 - -10.33392
13 - 2 - -10.3243
14 - 2 - -10.3166
15 - 2 - -10.31117
16 - 2 - -10.30729
17 - 2 - -10.30371
18 - 2 - -10.2921
19 - 2 - -10.27978
20 - 2 - -1.24457
21 - 2 - -1.16776
22 - 2 - -1.12729
23 - 2 - -1.07506
24 - 2 - -0.97091
25 - 2 - -0.93892
26 - 2 - -0.90854
27 - 2 - -0.88433
28 - 2 - -0.88245
29 - 2 - -0.8607
30 - 2 - -0.83908
31 - 2 - -0.80882
32 - 2 - -0.77982
33 - 2 - -0.75826
34 - 2 - -0.74957
35 - 2 - -0.73719
36 - 2 - -0.73471
37 - 2 - -0.71412
38 - 2 - -0.67924
39 - 2 - -0.65647
40 - 2 - -0.65061
41 - 2 - -0.63397
42 - 2 - -0.62538
43 - 2 - -0.61468
44 - 2 - -0.58705
45 - 2 - -0.58169
46 - 2 - -0.57791
47 - 2 - -0.57653
48 - 2 - -0.57002
49 - 2 - -0.55768
50 - 2 - -0.55084
51 - 2 - -0.54897
52 - 2 - -0.54329
53 - 2 - -0.53955
54 - 2 - -0.5324
55 - 2 - -0.52898
56 - 2 - -0.52066
57 - 2 - -0.51016
58 - 2 - -0.50342
59 - 2 - -0.49777
60 - 2 - -0.49618
61 - 2 - -0.48879
62 - 2 - -0.48502
63 - 2 - -0.47453
64 - 2 - -0.47191
65 - 2 - -0.4681
66 - 2 - -0.46411
67 - 2 - -0.45885
68 - 2 - -0.45681
69 - 2 - -0.45202
70 - 2 - -0.44964
71 - 2 - -0.41976
72 - 2 - -0.39091
73 - 2 - -0.37465
74 - 0 - -0.15728
75 - 0 - -0.11667
76 - 0 - -0.05356
77 - 0 - -0.04121
78 - 0 - -0.03299
79 - 0 - -0.02502
80 - 0 - -0.02307
81 - 0 - -0.01692
82 - 0 - -0.01243
83 - 0 - -0.00692
84 - 0 - -0.00121
85 - 0 - 0.00701
86 - 0 - 0.01354
87 - 0 - 0.01838
88 - 0 - 0.02608
89 - 0 - 0.02843
90 - 0 - 0.0341
91 - 0 - 0.03884
92 - 0 - 0.04185
93 - 0 - 0.0493
94 - 0 - 0.05129
95 - 0 - 0.0557
96 - 0 - 0.06128
97 - 0 - 0.06711
98 - 0 - 0.07089
99 - 0 - 0.07273
100 - 0 - 0.07875
101 - 0 - 0.0808
102 - 0 - 0.08912
103 - 0 - 0.09264
104 - 0 - 0.09634
105 - 0 - 0.10305
106 - 0 - 0.10853
107 - 0 - 0.11317
108 - 0 - 0.11836
109 - 0 - 0.1205
110 - 0 - 0.12383
111 - 0 - 0.12977
112 - 0 - 0.14391
113 - 0 - 0.14709
114 - 0 - 0.15437
115 - 0 - 0.16623
116 - 0 - 0.17382
117 - 0 - 0.18641
118 - 0 - 0.19381
119 - 0 - 0.19761
120 - 0 - 0.23841
121 - 0 - 0.30063
122 - 0 - 0.3064
123 - 0 - 0.34336
124 - 0 - 0.36408
125 - 0 - 0.36609
126 - 0 - 0.37589
127 - 0 - 0.38064
128 - 0 - 0.38801
129 - 0 - 0.39467
130 - 0 - 0.40628
131 - 0 - 0.41534
132 - 0 - 0.42233
133 - 0 - 0.42652
134 - 0 - 0.43322
135 - 0 - 0.4404
136 - 0 - 0.44577
137 - 0 - 0.45192
138 - 0 - 0.46312
139 - 0 - 0.46705
140 - 0 - 0.47629
141 - 0 - 0.48503
142 - 0 - 0.49204
143 - 0 - 0.50143
144 - 0 - 0.51005
145 - 0 - 0.51174
146 - 0 - 0.51677
147 - 0 - 0.52574
148 - 0 - 0.53127
149 - 0 - 0.54812
150 - 0 - 0.55007
151 - 0 - 0.55527
152 - 0 - 0.56963
153 - 0 - 0.57958
154 - 0 - 0.5931
155 - 0 - 0.59578
156 - 0 - 0.61328
157 - 0 - 0.61975
158 - 0 - 0.63644
159 - 0 - 0.64845
160 - 0 - 0.65552
161 - 0 - 0.66967
162 - 0 - 0.68861
163 - 0 - 0.69442
164 - 0 - 0.70448
165 - 0 - 0.7128
166 - 0 - 0.72023
167 - 0 - 0.72188
168 - 0 - 0.72339
169 - 0 - 0.73328
170 - 0 - 0.73419
171 - 0 - 0.73926
172 - 0 - 0.75259
173 - 0 - 0.75331
174 - 0 - 0.76409
175 - 0 - 0.76908
176 - 0 - 0.77794
177 - 0 - 0.78302
178 - 0 - 0.78696
179 - 0 - 0.78862
180 - 0 - 0.79385
181 - 0 - 0.79867
182 - 0 - 0.8079
183 - 0 - 0.8096
184 - 0 - 0.81337
185 - 0 - 0.82339
186 - 0 - 0.82982
187 - 0 - 0.83897
188 - 0 - 0.84601
189 - 0 - 0.84698
190 - 0 - 0.86381
191 - 0 - 0.86699
192 - 0 - 0.87963
193 - 0 - 0.88718
194 - 0 - 0.89216
195 - 0 - 0.89961
196 - 0 - 0.91045
197 - 0 - 0.92249
198 - 0 - 0.92899
199 - 0 - 0.9375
200 - 0 - 0.94801
201 - 0 - 0.95688
202 - 0 - 0.96918
203 - 0 - 1.01709
204 - 0 - 1.0326
205 - 0 - 1.03801
206 - 0 - 1.07386
207 - 0 - 1.09794
208 - 0 - 1.11642
209 - 0 - 1.15434
210 - 0 - 1.15612
211 - 0 - 1.16706
212 - 0 - 1.20895
213 - 0 - 1.22977
214 - 0 - 1.23985
215 - 0 - 1.27033
216 - 0 - 1.30073
217 - 0 - 1.30746
218 - 0 - 1.31591
219 - 0 - 1.34522
220 - 0 - 1.36385
221 - 0 - 1.38207
222 - 0 - 1.38986
223 - 0 - 1.43202
224 - 0 - 1.45473
225 - 0 - 1.46615
226 - 0 - 1.47827
227 - 0 - 1.496
228 - 0 - 1.51459
229 - 0 - 1.53711
230 - 0 - 1.55031
231 - 0 - 1.55789
232 - 0 - 1.57585
233 - 0 - 1.58392
234 - 0 - 1.58449
235 - 0 - 1.60258
236 - 0 - 1.61755
237 - 0 - 1.64565
238 - 0 - 1.64913
239 - 0 - 1.66406
240 - 0 - 1.67561
241 - 0 - 1.6855
242 - 0 - 1.69297
243 - 0 - 1.69889
244 - 0 - 1.71711
245 - 0 - 1.72499
246 - 0 - 1.73603
247 - 0 - 1.73807
248 - 0 - 1.75129
249 - 0 - 1.75909
250 - 0 - 1.7704
251 - 0 - 1.78977
252 - 0 - 1.80437
253 - 0 - 1.81344
254 - 0 - 1.82572
255 - 0 - 1.83041
256 - 0 - 1.83679
257 - 0 - 1.8509
258 - 0 - 1.85302
259 - 0 - 1.86067
260 - 0 - 1.86381
261 - 0 - 1.87666
262 - 0 - 1.88337
263 - 0 - 1.90077
264 - 0 - 1.90854
265 - 0 - 1.91684
266 - 0 - 1.92086
267 - 0 - 1.93575
268 - 0 - 1.94653
269 - 0 - 1.96897
270 - 0 - 1.97894
271 - 0 - 1.99706
272 - 0 - 2.01658
273 - 0 - 2.03547
274 - 0 - 2.06065
275 - 0 - 2.06975
276 - 0 - 2.08245
277 - 0 - 2.11169
278 - 0 - 2.12229
279 - 0 - 2.13189
280 - 0 - 2.15634
281 - 0 - 2.1802
282 - 0 - 2.18073
283 - 0 - 2.1955
284 - 0 - 2.21001
285 - 0 - 2.22795
286 - 0 - 2.23926
287 - 0 - 2.24438
288 - 0 - 2.25148
289 - 0 - 2.26146
290 - 0 - 2.27926
291 - 0 - 2.30114
292 - 0 - 2.31086
293 - 0 - 2.3281
294 - 0 - 2.33928
295 - 0 - 2.35967
296 - 0 - 2.38047
297 - 0 - 2.39662
298 - 0 - 2.41312
299 - 0 - 2.42318
300 - 0 - 2.43428
301 - 0 - 2.46514
302 - 0 - 2.4754
303 - 0 - 2.50234
304 - 0 - 2.51765
305 - 0 - 2.53616
306 - 0 - 2.56124
307 - 0 - 2.56952
308 - 0 - 2.58944
309 - 0 - 2.61457
310 - 0 - 2.63992
311 - 0 - 2.64841
312 - 0 - 2.65423
313 - 0 - 2.66104
314 - 0 - 2.69739
315 - 0 - 2.74487
316 - 0 - 2.84607
317 - 0 - 2.92163
318 - 0 - 2.95155
319 - 0 - 3.02546
320 - 0 - 3.06519
321 - 0 - 3.86187
322 - 0 - 3.89076
323 - 0 - 3.99879
324 - 0 - 4.00663
325 - 0 - 4.0478
326 - 0 - 4.06376
327 - 0 - 4.06887
328 - 0 - 4.08325
329 - 0 - 4.15001
330 - 0 - 4.20754
331 - 0 - 4.23997
332 - 0 - 4.28527
333 - 0 - 4.31684
334 - 0 - 4.36193
335 - 0 - 4.42209
336 - 0 - 4.4492
337 - 0 - 4.48541
338 - 0 - 4.51982
339 - 0 - 4.56662
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.68129  
2 C -0.47176  
3 C -0.05771  
4 C -0.47457  
5 C -0.06726  
6 C -0.47416  
7 C -0.68451  
8 H 0.25874  
9 H 0.24157  
10 H 0.22285  
11 H 0.24050  
12 H 0.25807  
13 H 0.27010  
14 N -0.39853  
15 C 0.73867  
16 C -0.52825  
17 C -0.47633  
18 C -0.25489  
19 H 0.25266  
20 H 0.25765  
21 H 0.27498  
22 H 0.25925  
23 H 0.28702  
24 H 0.28811  
25 O -0.64424  
26 H 0.24729  
27 H 0.25176  
28 H 0.25983  
29 N -0.44354  
30 C 0.73692  
31 C -0.54130  
32 C -0.47260  
33 C -0.25428  
34 H 0.23280  
35 H 0.25038  
36 H 0.26453  
37 H 0.25593  
38 H 0.26574  
39 H 0.28226  
40 O -0.72308  
41 H 0.24085  
42 H 0.25220  
43 H 0.25406  
44 H 0.22758  
45 H 0.23802  
46 H 0.53796  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999459749 - -10.150491572
2 C1 Val(2S) 1.101024356 - -0.356051365
3 C1 Ryd(3S) 0.000350477 - 1.172326562
4 C1 Ryd(4S) 0.000013979 - 4.139075708
5 C1 Val(2p) 1.132614209 - -0.172995639
6 C1 Ryd(3p) 0.001604680 - 0.512099740
7 C1 Val(2p) 1.240615102 - -0.182376992
8 C1 Ryd(3p) 0.001822527 - 0.579572673
9 C1 Val(2p) 1.198978893 - -0.178723655
10 C1 Ryd(3p) 0.001592945 - 0.542199265
11 C1 Ryd(3d) 0.001044271 - 2.086835131
12 C1 Ryd(3d) 0.000590939 - 2.018364071
13 C1 Ryd(3d) 0.000573103 - 1.914615481
14 C1 Ryd(3d) 0.000242499 - 1.839492911
15 C1 Ryd(3d) 0.000759590 - 1.935043511
16 C2 Cor(1S) 1.999313316 - -10.166931630
17 C2 Val(2S) 1.033867179 - -0.353702154
18 C2 Ryd(3S) 0.000766406 - 1.294443768
19 C2 Ryd(4S) 0.000020198 - 4.188353088
20 C2 Val(2p) 1.103459666 - -0.192030136
21 C2 Ryd(3p) 0.002495980 - 0.623273623
22 C2 Val(2p) 1.146316836 - -0.195787378
23 C2 Ryd(3p) 0.002676583 - 0.652692756
24 C2 Val(2p) 1.177685295 - -0.194333043
25 C2 Ryd(3p) 0.001624159 - 0.587012318
26 C2 Ryd(3d) 0.001104443 - 2.131834244
27 C2 Ryd(3d) 0.000567135 - 2.046978188
28 C2 Ryd(3d) 0.000451732 - 1.910342348
29 C2 Ryd(3d) 0.000342854 - 1.900639146
30 C2 Ryd(3d) 0.001064288 - 2.024172076
31 C3 Cor(1S) 1.999195635 - -10.222517738
32 C3 Val(2S) 0.949022225 - -0.339871851
33 C3 Ryd(3S) 0.001991203 - 1.403768673
34 C3 Ryd(4S) 0.000029538 - 4.226921070
35 C3 Val(2p) 0.995650931 - -0.206280759
36 C3 Ryd(3p) 0.004188466 - 0.721342965
37 C3 Val(2p) 0.884917665 - -0.187641024
38 C3 Ryd(3p) 0.003625765 - 0.687473563
39 C3 Val(2p) 1.208385102 - -0.224190596
40 C3 Ryd(3p) 0.005847035 - 0.816097200
41 C3 Ryd(3d) 0.001160357 - 2.137804126
42 C3 Ryd(3d) 0.000713407 - 2.018171696
43 C3 Ryd(3d) 0.000633395 - 1.972348003
44 C3 Ryd(3d) 0.001098813 - 2.063581253
45 C3 Ryd(3d) 0.001254947 - 2.105745576
46 C4 Cor(1S) 1.999260015 - -10.186485525
47 C4 Val(2S) 1.040715354 - -0.376523778
48 C4 Ryd(3S) 0.000849487 - 1.376227199
49 C4 Ryd(4S) 0.000017078 - 4.146450885
50 C4 Val(2p) 1.021795976 - -0.212651868
51 C4 Ryd(3p) 0.001979692 - 0.580419061
52 C4 Val(2p) 1.261756335 - -0.225384350
53 C4 Ryd(3p) 0.004641176 - 0.821236663
54 C4 Val(2p) 1.137785414 - -0.216108757
55 C4 Ryd(3p) 0.002404880 - 0.555224669
56 C4 Ryd(3d) 0.000319048 - 1.823335420
57 C4 Ryd(3d) 0.000727857 - 2.125842405
58 C4 Ryd(3d) 0.001140653 - 2.136678548
59 C4 Ryd(3d) 0.000883885 - 2.117371400
60 C4 Ryd(3d) 0.000289493 - 1.835681828
61 C5 Cor(1S) 1.999154925 - -10.233291091
62 C5 Val(2S) 0.954328806 - -0.355630169
63 C5 Ryd(3S) 0.001973361 - 1.401537824
64 C5 Ryd(4S) 0.000029989 - 4.242835965
65 C5 Val(2p) 0.925607820 - -0.212743100
66 C5 Ryd(3p) 0.003027165 - 0.694307386
67 C5 Val(2p) 1.004561806 - -0.220263013
68 C5 Ryd(3p) 0.005265869 - 0.725418443
69 C5 Val(2p) 1.164361877 - -0.234801627
70 C5 Ryd(3p) 0.004172929 - 0.770176776
71 C5 Ryd(3d) 0.001282117 - 2.119994953
72 C5 Ryd(3d) 0.000934976 - 2.128808666
73 C5 Ryd(3d) 0.000969767 - 1.940894035
74 C5 Ryd(3d) 0.000715149 - 2.038984958
75 C5 Ryd(3d) 0.000869547 - 2.001972355
76 C6 Cor(1S) 1.999303835 - -10.179908806
77 C6 Val(2S) 1.035305291 - -0.366793500
78 C6 Ryd(3S) 0.000883972 - 1.293824669
79 C6 Ryd(4S) 0.000021641 - 4.177848469
80 C6 Val(2p) 1.181209305 - -0.209887964
81 C6 Ryd(3p) 0.002892599 - 0.676812601
82 C6 Val(2p) 1.081877929 - -0.202672193
83 C6 Ryd(3p) 0.001748181 - 0.519102061
84 C6 Val(2p) 1.164891015 - -0.208642397
85 C6 Ryd(3p) 0.002499664 - 0.648715018
86 C6 Ryd(3d) 0.000880477 - 2.031189013
87 C6 Ryd(3d) 0.000727438 - 2.088517402
88 C6 Ryd(3d) 0.000582652 - 1.893491649
89 C6 Ryd(3d) 0.000468752 - 1.952533435
90 C6 Ryd(3d) 0.000862444 - 2.008417709
91 C7 Cor(1S) 1.999459257 - -10.162891671
92 C7 Val(2S) 1.101744901 - -0.368902525
93 C7 Ryd(3S) 0.000356162 - 1.162697669
94 C7 Ryd(4S) 0.000014107 - 4.127291578
95 C7 Val(2p) 1.171709096 - -0.187721224
96 C7 Ryd(3p) 0.001466475 - 0.510005261
97 C7 Val(2p) 1.262776331 - -0.197246910
98 C7 Ryd(3p) 0.002326276 - 0.592279583
99 C7 Val(2p) 1.140116971 - -0.186405027
100 C7 Ryd(3p) 0.001329410 - 0.487381737
101 C7 Ryd(3d) 0.000794612 - 1.950275455
102 C7 Ryd(3d) 0.000680528 - 2.080343914
103 C7 Ryd(3d) 0.000369764 - 1.786362987
104 C7 Ryd(3d) 0.000576460 - 1.937911695
105 C7 Ryd(3d) 0.000785674 - 1.981453215
106 H8 Val(1S) 0.740655487 - -0.002859139
107 H8 Ryd(2S) 0.000607203 - 0.541521671
108 H9 Val(1S) 0.757563770 - -0.016605880
109 H9 Ryd(2S) 0.000864302 - 0.559155228
110 H10 Val(1S) 0.776301660 - -0.031728962
111 H10 Ryd(2S) 0.000848369 - 0.598818948
112 H11 Val(1S) 0.758110607 - -0.035432742
113 H11 Ryd(2S) 0.001393641 - 0.594597280
114 H12 Val(1S) 0.740717832 - -0.026602971
115 H12 Ryd(2S) 0.001208321 - 0.582885907
116 H13 Val(1S) 0.727236178 - -0.028449544
117 H13 Ryd(2S) 0.002663051 - 0.695486021
118 N14 Cor(1S) 1.999229992 - -14.363894445
119 N14 Val(2S) 1.208760676 - -0.675859583
120 N14 Ryd(3S) 0.001472204 - 1.443624640
121 N14 Ryd(4S) 0.000048399 - 3.777805395
122 N14 Val(2p) 1.390772436 - -0.403085342
123 N14 Ryd(3p) 0.002975327 - 1.107370626
124 N14 Val(2p) 1.349023379 - -0.417480597
125 N14 Ryd(3p) 0.002046517 - 1.061690163
126 N14 Val(2p) 1.437384938 - -0.405560756
127 N14 Ryd(3p) 0.003070314 - 0.966416956
128 N14 Ryd(3d) 0.000712921 - 2.186042015
129 N14 Ryd(3d) 0.000802151 - 2.078271023
130 N14 Ryd(3d) 0.000777834 - 2.136282670
131 N14 Ryd(3d) 0.000895459 - 2.190351321
132 N14 Ryd(3d) 0.000555625 - 1.915707666
133 C15 Cor(1S) 1.999107987 - -10.339049822
134 C15 Val(2S) 0.783666170 - -0.305802575
135 C15 Ryd(3S) 0.003240662 - 0.922602224
136 C15 Ryd(4S) 0.000296550 - 3.551477116
137 C15 Val(2p) 0.875012216 - -0.231901552
138 C15 Ryd(3p) 0.004465188 - 0.642212176
139 C15 Val(2p) 0.819087466 - -0.170554351
140 C15 Ryd(3p) 0.007187873 - 0.582564960
141 C15 Val(2p) 0.755885444 - -0.236325520
142 C15 Ryd(3p) 0.005309802 - 0.537826304
143 C15 Ryd(3d) 0.001755757 - 2.203968256
144 C15 Ryd(3d) 0.001120881 - 2.201827402
145 C15 Ryd(3d) 0.001471436 - 2.257191582
146 C15 Ryd(3d) 0.001839128 - 2.168673131
147 C15 Ryd(3d) 0.001881537 - 2.055261805
148 C16 Cor(1S) 1.999237392 - -10.208010205
149 C16 Val(2S) 1.062071438 - -0.401607474
150 C16 Ryd(3S) 0.000539522 - 1.310986631
151 C16 Ryd(4S) 0.000020629 - 4.137954128
152 C16 Val(2p) 1.106944606 - -0.238965703
153 C16 Ryd(3p) 0.002169863 - 0.527902284
154 C16 Val(2p) 1.216736225 - -0.236390774
155 C16 Ryd(3p) 0.003224840 - 0.580897951
156 C16 Val(2p) 1.131849750 - -0.234284034
157 C16 Ryd(3p) 0.002012325 - 0.535573545
158 C16 Ryd(3d) 0.000478235 - 1.954615016
159 C16 Ryd(3d) 0.000868036 - 2.085607333
160 C16 Ryd(3d) 0.000563780 - 1.968345933
161 C16 Ryd(3d) 0.000846960 - 2.051839477
162 C16 Ryd(3d) 0.000683062 - 1.875554965
163 C17 Cor(1S) 1.999354015 - -10.201832209
164 C17 Val(2S) 1.051517448 - -0.389716475
165 C17 Ryd(3S) 0.000459757 - 1.296855895
166 C17 Ryd(4S) 0.000015764 - 4.113298399
167 C17 Val(2p) 1.239439661 - -0.226673943
168 C17 Ryd(3p) 0.004582852 - 0.683627184
169 C17 Val(2p) 1.029181505 - -0.217954092
170 C17 Ryd(3p) 0.002201653 - 0.497646940
171 C17 Val(2p) 1.144279949 - -0.219967231
172 C17 Ryd(3p) 0.001943923 - 0.504416435
173 C17 Ryd(3d) 0.000536982 - 1.925081164
174 C17 Ryd(3d) 0.000616072 - 1.893173064
175 C17 Ryd(3d) 0.000723617 - 2.035996927
176 C17 Ryd(3d) 0.000772201 - 1.985183399
177 C17 Ryd(3d) 0.000701861 - 1.983271974
178 C18 Cor(1S) 1.999357573 - -10.245472260
179 C18 Val(2S) 1.038387224 - -0.395037340
180 C18 Ryd(3S) 0.001112894 - 1.209105373
181 C18 Ryd(4S) 0.000022412 - 4.121596694
182 C18 Val(2p) 0.990897182 - -0.224277959
183 C18 Ryd(3p) 0.002979218 - 0.567281287
184 C18 Val(2p) 1.142435554 - -0.238060894
185 C18 Ryd(3p) 0.001862760 - 0.512157657
186 C18 Val(2p) 1.070302192 - -0.228641481
187 C18 Ryd(3p) 0.002753601 - 0.595007126
188 C18 Ryd(3d) 0.001046866 - 2.102034416
189 C18 Ryd(3d) 0.001377013 - 2.051581053
190 C18 Ryd(3d) 0.000939085 - 1.982828323
191 C18 Ryd(3d) 0.000677235 - 1.902334658
192 C18 Ryd(3d) 0.000738468 - 1.875420449
193 H19 Val(1S) 0.745928648 - -0.044234575
194 H19 Ryd(2S) 0.001415225 - 0.564668514
195 H20 Val(1S) 0.741438567 - -0.043642796
196 H20 Ryd(2S) 0.000909074 - 0.511596376
197 H21 Val(1S) 0.724359261 - -0.017378657
198 H21 Ryd(2S) 0.000662534 - 0.494961041
199 H22 Val(1S) 0.739628347 - -0.029975143
200 H22 Ryd(2S) 0.001123021 - 0.510409311
201 H23 Val(1S) 0.711912964 - -0.040241651
202 H23 Ryd(2S) 0.001070867 - 0.512961992
203 H24 Val(1S) 0.710972231 - -0.025595311
204 H24 Ryd(2S) 0.000914644 - 0.497734998
205 O25 Cor(1S) 1.999701409 - -19.120079325
206 O25 Val(2S) 1.625914876 - -1.048912108
207 O25 Ryd(3S) 0.000360922 - 1.773626631
208 O25 Ryd(4S) 0.000051288 - 3.841744660
209 O25 Val(2p) 1.590345094 - -0.479251930
210 O25 Ryd(3p) 0.000808427 - 1.339733705
211 O25 Val(2p) 1.769860886 - -0.484086775
212 O25 Ryd(3p) 0.002437423 - 1.000501157
213 O25 Val(2p) 1.641136546 - -0.473906902
214 O25 Ryd(3p) 0.001163055 - 0.979595351
215 O25 Ryd(3d) 0.003698679 - 1.966862340
216 O25 Ryd(3d) 0.001175827 - 1.938022023
217 O25 Ryd(3d) 0.002885587 - 1.872302120
218 O25 Ryd(3d) 0.001624616 - 1.830200740
219 O25 Ryd(3d) 0.003071356 - 1.761681793
220 H26 Val(1S) 0.751616585 - -0.047981739
221 H26 Ryd(2S) 0.001089817 - 0.564172937
222 H27 Val(1S) 0.747036867 - -0.036547228
223 H27 Ryd(2S) 0.001206674 - 0.581922897
224 H28 Val(1S) 0.737774147 - -0.026574088
225 H28 Ryd(2S) 0.002394885 - 0.610358161
226 N29 Cor(1S) 1.999255022 - -14.319509187
227 N29 Val(2S) 1.213681218 - -0.637195451
228 N29 Ryd(3S) 0.001492147 - 1.460781221
229 N29 Ryd(4S) 0.000054485 - 3.843626054
230 N29 Val(2p) 1.454546531 - -0.365332266
231 N29 Ryd(3p) 0.003606771 - 1.049862648
232 N29 Val(2p) 1.343167679 - -0.369952722
233 N29 Ryd(3p) 0.001898446 - 1.153322897
234 N29 Val(2p) 1.419897425 - -0.366803991
235 N29 Ryd(3p) 0.002552590 - 1.027876962
236 N29 Ryd(3d) 0.000944785 - 2.181667532
237 N29 Ryd(3d) 0.000512998 - 2.180867104
238 N29 Ryd(3d) 0.000751826 - 2.233439749
239 N29 Ryd(3d) 0.000504972 - 2.088261470
240 N29 Ryd(3d) 0.000675605 - 1.972326895
241 C30 Cor(1S) 1.999265228 - -10.287268030
242 C30 Val(2S) 0.781205964 - -0.255073870
243 C30 Ryd(3S) 0.004790646 - 1.033200034
244 C30 Ryd(4S) 0.000392486 - 3.538001454
245 C30 Val(2p) 0.792440008 - -0.171559351
246 C30 Ryd(3p) 0.009606520 - 0.690663330
247 C30 Val(2p) 0.906096780 - -0.154556466
248 C30 Ryd(3p) 0.005451905 - 0.703443421
249 C30 Val(2p) 0.747494581 - -0.164519691
250 C30 Ryd(3p) 0.008083813 - 0.587151705
251 C30 Ryd(3d) 0.002214428 - 2.251875194
252 C30 Ryd(3d) 0.000779788 - 2.444753120
253 C30 Ryd(3d) 0.001722725 - 2.148197787
254 C30 Ryd(3d) 0.001156753 - 2.177784634
255 C30 Ryd(3d) 0.002380872 - 2.155831947
256 C31 Cor(1S) 1.999229208 - -10.176376953
257 C31 Val(2S) 1.064094987 - -0.369919590
258 C31 Ryd(3S) 0.000604403 - 1.349633300
259 C31 Ryd(4S) 0.000020609 - 4.169211516
260 C31 Val(2p) 1.105660678 - -0.203768091
261 C31 Ryd(3p) 0.002113616 - 0.568815145
262 C31 Val(2p) 1.146331513 - -0.206246033
263 C31 Ryd(3p) 0.001906489 - 0.493283302
264 C31 Val(2p) 1.215014300 - -0.207545161
265 C31 Ryd(3p) 0.002919425 - 0.682087088
266 C31 Ryd(3d) 0.000955872 - 2.143293875
267 C31 Ryd(3d) 0.000688045 - 2.060171383
268 C31 Ryd(3d) 0.000653968 - 1.993183341
269 C31 Ryd(3d) 0.000357276 - 1.927046271
270 C31 Ryd(3d) 0.000753851 - 1.961922014
271 C32 Cor(1S) 1.999351877 - -10.174516090
272 C32 Val(2S) 1.048671890 - -0.362023535
273 C32 Ryd(3S) 0.000484832 - 1.321289201
274 C32 Ryd(4S) 0.000016155 - 4.143839947
275 C32 Val(2p) 1.146881616 - -0.193622536
276 C32 Ryd(3p) 0.001795452 - 0.503258201
277 C32 Val(2p) 1.107012345 - -0.194760078
278 C32 Ryd(3p) 0.003146793 - 0.601231789
279 C32 Val(2p) 1.158362094 - -0.196931278
280 C32 Ryd(3p) 0.003504698 - 0.658572889
281 C32 Ryd(3d) 0.000595808 - 1.953586562
282 C32 Ryd(3d) 0.000977889 - 2.137060183
283 C32 Ryd(3d) 0.000930569 - 2.079515015
284 C32 Ryd(3d) 0.000609386 - 1.995513803
285 C32 Ryd(3d) 0.000255888 - 1.793486780
286 C33 Cor(1S) 1.999354015 - -10.216453809
287 C33 Val(2S) 1.029417804 - -0.362828865
288 C33 Ryd(3S) 0.001087866 - 1.220005031
289 C33 Ryd(4S) 0.000024119 - 4.155209209
290 C33 Val(2p) 1.050262474 - -0.198177039
291 C33 Ryd(3p) 0.002208587 - 0.606548706
292 C33 Val(2p) 1.095642965 - -0.210650842
293 C33 Ryd(3p) 0.003311378 - 0.622485570
294 C33 Val(2p) 1.066183769 - -0.198589751
295 C33 Ryd(3p) 0.001862115 - 0.519072107
296 C33 Ryd(3d) 0.001116452 - 2.079591919
297 C33 Ryd(3d) 0.001283140 - 2.098459756
298 C33 Ryd(3d) 0.000859407 - 1.998668336
299 C33 Ryd(3d) 0.000645161 - 1.868283640
300 C33 Ryd(3d) 0.001023370 - 1.991741143
301 H34 Val(1S) 0.765526253 - -0.035472382
302 H34 Ryd(2S) 0.001675173 - 0.526454463
303 H35 Val(1S) 0.748397674 - -0.017421461
304 H35 Ryd(2S) 0.001222816 - 0.604845533
305 H36 Val(1S) 0.734697280 - -0.001142029
306 H36 Ryd(2S) 0.000773520 - 0.516982082
307 H37 Val(1S) 0.742832407 - -0.006828317
308 H37 Ryd(2S) 0.001235015 - 0.536843960
309 H38 Val(1S) 0.733017253 - -0.028168371
310 H38 Ryd(2S) 0.001242349 - 0.535995547
311 H39 Val(1S) 0.716791039 - -0.001635712
312 H39 Ryd(2S) 0.000944094 - 0.524146913
313 O40 Cor(1S) 1.999702815 - -19.018946960
314 O40 Val(2S) 1.675652736 - -0.993249872
315 O40 Ryd(3S) 0.001256866 - 2.218092189
316 O40 Ryd(4S) 0.000134625 - 3.185431519
317 O40 Val(2p) 1.564630453 - -0.404299184
318 O40 Ryd(3p) 0.000689056 - 1.484371227
319 O40 Val(2p) 1.847455454 - -0.385629872
320 O40 Ryd(3p) 0.001797534 - 1.145262829
321 O40 Val(2p) 1.619882269 - -0.400784328
322 O40 Ryd(3p) 0.001092555 - 1.110422016
323 O40 Ryd(3d) 0.001216924 - 1.869627712
324 O40 Ryd(3d) 0.003301113 - 2.224717408
325 O40 Ryd(3d) 0.002080099 - 1.787894428
326 O40 Ryd(3d) 0.001302113 - 1.928808952
327 O40 Ryd(3d) 0.002885507 - 1.785701701
328 H41 Val(1S) 0.757808972 - -0.022560294
329 H41 Ryd(2S) 0.001345357 - 0.596227360
330 H42 Val(1S) 0.746621756 - -0.018447745
331 H42 Ryd(2S) 0.001178467 - 0.578375691
332 H43 Val(1S) 0.745309836 - 0.005215187
333 H43 Ryd(2S) 0.000631847 - 0.551987450
334 H44 Val(1S) 0.771561702 - -0.012879579
335 H44 Ryd(2S) 0.000854119 - 0.619130412
336 H45 Val(1S) 0.761079993 - -0.008013402
337 H45 Ryd(2S) 0.000900203 - 0.566010043
338 H46 Val(1S) 0.457893516 - 0.001005825
339 H46 Ryd(2S) 0.004148309 - 0.747871673

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(27.58%)p2.62(72.38%)d0.00(0.04%) 0.969409854 - -0.194899371
2 BD(1)C2(C1) 2s(27.70%)p2.61(72.27%)d0.00(0.04%) 1.026682524 - -0.220759794
3 BD(1)C1(H43) 1s(24.31%)p3.11(75.63%)d0.00(0.06%) 1.246672949 - -0.225892711
4 BD(1)H43(C1) 43s(100.00%) 0.745309825 - 0.005286296
5 BD(1)C1(H44) 1s(24.14%)p3.14(75.80%)d0.00(0.06%) 1.225773233 - -0.225616166
6 BD(1)H44(C1) 44s(100.00%) 0.771561397 - -0.012515905
7 BD(1)C1(H45) 1s(23.95%)p3.17(75.98%)d0.00(0.06%) 1.235586662 - -0.227158123
8 BD(1)H45(C1) 45s(100.00%) 0.761079417 - -0.007508138
9 BD(1)C2(C3) 2s(26.31%)p2.80(73.64%)d0.00(0.05%) 0.962127441 - -0.213409575
10 BD(1)C3(C2) 3s(28.80%)p2.47(71.16%)d0.00(0.04%) 1.037578783 - -0.241656475
11 BD(1)C2(H41) 2s(23.20%)p3.31(76.74%)d0.00(0.07%) 1.237551479 - -0.244501575
12 BD(1)H41(C2) 41s(100.00%) 0.757804751 - -0.021172314
13 BD(1)C2(H42) 2s(22.79%)p3.39(77.15%)d0.00(0.07%) 1.239339762 - -0.240299455
14 BD(1)H42(C2) 42s(100.00%) 0.746619973 - -0.017540622
15 BD(1)C3(C4) 3s(26.90%)p2.72(73.06%)d0.00(0.05%) 0.995763121 - -0.245762384
16 BD(1)C4(C3) 4s(26.66%)p2.75(73.30%)d0.00(0.04%) 1.003375056 - -0.242814394
17 BD(1)C3(H28) 3s(23.39%)p3.27(76.54%)d0.00(0.07%) 1.255471225 - -0.265669067
18 BD(1)H28(C3) 28s(100.00%) 0.737755537 - -0.023625823
19 BD(1)C3(N29) 3s(21.00%)p3.75(78.86%)d0.01(0.14%) 0.753879321 - -0.183599091
20 BD(1)N29(C3) 29s(33.55%)p1.98(66.42%)d0.00(0.03%) 1.271589447 - -0.458528533
21 BD(1)C4(C5) 4s(26.35%)p2.79(73.61%)d0.00(0.05%) 0.976507257 - -0.240528794
22 BD(1)C5(C4) 5s(27.36%)p2.65(72.60%)d0.00(0.04%) 1.018679910 - -0.260478650
23 BD(1)C4(H26) 4s(23.25%)p3.30(76.69%)d0.00(0.06%) 1.238581102 - -0.266147654
24 BD(1)H26(C4) 26s(100.00%) 0.751615894 - -0.047425319
25 BD(1)C4(H27) 4s(23.71%)p3.21(76.22%)d0.00(0.06%) 1.247596925 - -0.266330026
26 BD(1)H27(C4) 27s(100.00%) 0.747033731 - -0.035353371
27 BD(1)C5(C6) 5s(28.50%)p2.51(71.46%)d0.00(0.04%) 1.038940681 - -0.258073301
28 BD(1)C6(C5) 6s(26.08%)p2.83(73.87%)d0.00(0.05%) 0.960915740 - -0.227669908
29 BD(1)C5(H13) 5s(24.51%)p3.08(75.42%)d0.00(0.07%) 1.270863411 - -0.283117011
30 BD(1)H13(C5) 13s(100.00%) 0.727202432 - -0.024364974
31 BD(1)C5(N14) 5s(19.73%)p4.06(80.12%)d0.01(0.15%) 0.724666112 - -0.200654102
32 BD(1)N14(C5) 14s(34.22%)p1.92(65.76%)d0.00(0.02%) 1.302123897 - -0.504287177
33 BD(1)C6(C7) 6s(27.85%)p2.59(72.12%)d0.00(0.04%) 1.027203033 - -0.233318764
34 BD(1)C7(C6) 7s(27.59%)p2.62(72.37%)d0.00(0.04%) 0.969296648 - -0.206779839
35 BD(1)C6(H11) 6s(23.21%)p3.31(76.72%)d0.00(0.07%) 1.237121621 - -0.257439706
36 BD(1)H11(C6) 11s(100.00%) 0.758106404 - -0.034048077
37 BD(1)C6(H12) 6s(22.85%)p3.37(77.08%)d0.00(0.07%) 1.242391895 - -0.252923320
38 BD(1)H12(C6) 12s(100.00%) 0.740715818 - -0.025631480
39 BD(1)C7(H8) 7s(24.42%)p3.09(75.52%)d0.00(0.06%) 1.251046781 - -0.238387858
40 BD(1)H8(C7) 8s(100.00%) 0.740655473 - -0.002780512
41 BD(1)C7(H9) 7s(24.09%)p3.15(75.85%)d0.00(0.06%) 1.239020824 - -0.239860056
42 BD(1)H9(C7) 9s(100.00%) 0.757563271 - -0.016132948
43 BD(1)C7(H10) 7s(23.89%)p3.18(76.05%)d0.00(0.06%) 1.221298529 - -0.238476650
44 BD(1)H10(C7) 10s(100.00%) 0.776301319 - -0.031345905
45 BD(1)N14(C15) 14s(35.44%)p1.82(64.52%)d0.00(0.04%) 1.264700991 - -0.497612657
46 BD(1)C15(N14) 15s(33.62%)p1.97(66.27%)d0.00(0.11%) 0.771263166 - -0.155112365
47 BD(2)N14(C15) 14s(0.03%)p99.99(99.91%)d2.15(0.06%) 1.536605270 - -0.405387415
48 BD(2)C15(N14) 15s(0.04%)p99.99(99.64%)d7.82(0.32%) 0.761199279 - -0.279753093
49 BD(1)N14(C18) 14s(30.28%)p2.30(69.70%)d0.00(0.03%) 1.285658505 - -0.489772426
50 BD(1)C18(N14) 18s(20.18%)p3.95(79.66%)d0.01(0.15%) 0.719959259 - -0.208572280
51 BD(1)C15(C16) 15s(36.24%)p1.76(63.73%)d0.00(0.04%) 1.022438302 - -0.282434991
52 BD(1)C16(C15) 16s(23.97%)p3.17(75.97%)d0.00(0.07%) 0.981375432 - -0.260816691
53 BD(1)C15(O25) 15s(30.01%)p2.33(69.86%)d0.00(0.13%) 0.684527713 - -0.196832411
54 BD(1)O25(C15) 25s(37.15%)p1.68(62.59%)d0.01(0.25%) 1.332742616 - -0.666138397
55 BD(1)C16(C17) 16s(26.66%)p2.75(73.30%)d0.00(0.04%) 1.009557411 - -0.255045350
56 BD(1)C17(C16) 17s(25.39%)p2.94(74.56%)d0.00(0.05%) 0.975050278 - -0.244748924
57 BD(1)C16(H23) 16s(23.79%)p3.20(76.15%)d0.00(0.06%) 1.259314504 - -0.289661143
58 BD(1)H23(C16) 23s(100.00%) 0.711909831 - -0.039008652
59 BD(1)C16(H24) 16s(25.54%)p2.91(74.41%)d0.00(0.05%) 1.272280609 - -0.288750929
60 BD(1)H24(C16) 24s(100.00%) 0.710970462 - -0.024664149
61 BD(1)C17(C18) 17s(24.98%)p3.00(74.97%)d0.00(0.05%) 0.973866509 - -0.246761521
62 BD(1)C18(C17) 18s(28.00%)p2.57(71.96%)d0.00(0.04%) 1.019231334 - -0.265731757
63 BD(1)C17(H21) 17s(25.41%)p2.93(74.53%)d0.00(0.06%) 1.266606869 - -0.274059603
64 BD(1)H21(C17) 21s(100.00%) 0.724358738 - -0.016880602
65 BD(1)C17(H22) 17s(24.15%)p3.14(75.79%)d0.00(0.06%) 1.254240694 - -0.271714723
66 BD(1)H22(C17) 22s(100.00%) 0.739626542 - -0.029059578
67 BD(1)C18(H19) 18s(25.78%)p2.88(74.15%)d0.00(0.07%) 1.253232776 - -0.292471729
68 BD(1)H19(C18) 19s(100.00%) 0.745920626 - -0.042296230
69 BD(1)C18(H20) 18s(26.08%)p2.83(73.86%)d0.00(0.07%) 1.255187161 - -0.293196985
70 BD(1)H20(C18) 20s(100.00%) 0.741435512 - -0.042453459
71 BD(1)O25(H46) 25s(27.88%)p2.58(71.94%)d0.01(0.18%) 1.625242577 - -0.669517437
72 BD(1)H46(O25) 46s(100.00%) 0.457227935 - 0.020670580
73 BD(1)N29(C30) 29s(34.83%)p1.87(65.13%)d0.00(0.04%) 1.283720555 - -0.455070919
74 BD(1)C30(N29) 30s(31.70%)p2.15(68.17%)d0.00(0.13%) 0.770721625 - -0.119099489
75 BD(1)N29(C33) 29s(31.50%)p2.17(68.47%)d0.00(0.03%) 1.271792809 - -0.451688666
76 BD(1)C33(N29) 33s(20.87%)p3.78(78.98%)d0.01(0.15%) 0.737421706 - -0.178279868
77 BD(1)C30(C31) 30s(36.39%)p1.75(63.57%)d0.00(0.05%) 1.011691831 - -0.240227612
78 BD(1)C31(C30) 31s(24.26%)p3.12(75.68%)d0.00(0.06%) 1.020890609 - -0.232573887
79 BD(1)C30(O40) 30s(31.49%)p2.17(68.40%)d0.00(0.11%) 0.696388195 - -0.120385934
80 BD(1)O40(C30) 40s(40.56%)p1.46(59.15%)d0.01(0.28%) 1.319268452 - -0.609160265
81 BD(2)C30(O40) 30s(0.36%)p99.99(99.40%)d0.66(0.24%) 0.754040023 - -0.233008208
82 BD(2)O40(C30) 40s(0.03%)p99.99(99.79%)d5.70(0.18%) 1.591967219 - -0.384200054
83 BD(1)C31(C32) 31s(26.90%)p2.72(73.06%)d0.00(0.04%) 1.005799943 - -0.223876786
84 BD(1)C32(C31) 32s(25.75%)p2.88(74.20%)d0.00(0.05%) 0.983579886 - -0.218083817
85 BD(1)C31(H38) 31s(23.49%)p3.26(76.45%)d0.00(0.06%) 1.242882312 - -0.257628774
86 BD(1)H38(C31) 38s(100.00%) 0.733014511 - -0.027037170
87 BD(1)C31(H39) 31s(25.30%)p2.95(74.65%)d0.00(0.05%) 1.266221173 - -0.257624689
88 BD(1)H39(C31) 39s(100.00%) 0.716789484 - -0.000764798
89 BD(1)C32(C33) 32s(24.95%)p3.01(75.00%)d0.00(0.05%) 0.973917291 - -0.220001543
90 BD(1)C33(C32) 33s(27.51%)p2.63(72.45%)d0.00(0.04%) 1.018487077 - -0.237205380
91 BD(1)C32(H36) 32s(25.24%)p2.96(74.71%)d0.00(0.06%) 1.257628693 - -0.247577245
92 BD(1)H36(C32) 36s(100.00%) 0.734696599 - -0.000580037
93 BD(1)C32(H37) 32s(24.00%)p3.16(75.93%)d0.00(0.06%) 1.250953822 - -0.244927323
94 BD(1)H37(C32) 37s(100.00%) 0.742830142 - -0.005804988
95 BD(1)C33(H34) 33s(25.38%)p2.94(74.55%)d0.00(0.07%) 1.239339863 - -0.265937077
96 BD(1)H34(C33) 34s(100.00%) 0.765512250 - -0.033003778
97 BD(1)C33(H35) 33s(26.28%)p2.80(73.65%)d0.00(0.06%) 1.251881288 - -0.263322686
98 BD(1)H35(C33) 35s(100.00%) 0.748393210 - -0.015972982
99 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999459633 - -10.150280157
100 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999313178 - -10.166785877
101 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999194849 - -10.222452548
102 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999259223 - -10.186217694
103 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999153183 - -10.233275258
104 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999303640 - -10.179757858
105 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999459184 - -10.162687331
106 CR(1)N14 s(100.00%)p0.00(0.00%) 1.999230768 - -14.364625392
107 CR(1)C15 s(100.00%)p0.00(0.00%) 1.999107549 - -10.339616704
108 CR(1)C16 s(100.00%)p0.00(0.00%) 1.999237816 - -10.208032910
109 CR(1)C17 s(100.00%)p0.00(0.00%) 1.999354067 - -10.201614618
110 CR(1)C18 s(100.00%)p0.00(0.00%) 1.999356457 - -10.245421951
111 CR(1)O25 s(100.00%)p0.00(0.00%) 1.999701485 - -19.120934026
112 CR(1)N29 s(100.00%)p0.00(0.00%) 1.999255506 - -14.320187456
113 CR(1)C30 s(100.00%)p0.00(0.00%) 1.999261276 - -10.287631659
114 CR(1)C31 s(100.00%)p0.00(0.00%) 1.999229364 - -10.176458401
115 CR(1)C32 s(100.00%)p0.00(0.00%) 1.999352054 - -10.174292643
116 CR(1)C33 s(100.00%)p0.00(0.00%) 1.999353278 - -10.216413512
117 CR(1)O40 s(100.00%)p0.00(0.00%) 1.999702951 - -19.018744278
118 LP(1)O25 s(34.11%)p1.93(65.77%)d0.00(0.12%) 1.955223346 - -0.678345777
119 LP(2)O25 s(0.78%)p99.99(99.02%)d0.25(0.20%) 1.727517137 - -0.472291606
120 LP(1)N29 s(0.07%)p99.99(99.89%)d0.43(0.03%) 1.606709850 - -0.368990376
121 LP(1)O40 s(59.39%)p0.68(40.57%)d0.00(0.04%) 1.919505783 - -0.802154334
122 LP(2)O40 s(0.01%)p1.00(99.83%)d0.00(0.16%) 1.888573260 - -0.387545229
123 RY*(1)C1 s(2.91%)p30.40(88.57%)d2.92(8.52%) 0.002305495 - 0.771365219
124 RY*(2)C1 s(0.03%)p99.99(82.81%)d99.99(17.16%) 0.001588227 - 0.829536330
125 RY*(3)C1 s(2.90%)p33.36(96.85%)d0.09(0.25%) 0.000319520 - 0.504271452
126 RY*(4)C1 s(77.79%)p0.02(1.85%)d0.26(20.36%) 0.000127725 - 1.489988977
127 RY*(5)C1 s(14.33%)p0.65(9.27%)d5.33(76.40%) 0.000024771 - 1.732509388
128 RY*(6)C1 s(97.86%)p0.01(1.37%)d0.01(0.76%) 0.000001531 - 3.932455785
129 RY*(7)C1 s(3.01%)p0.80(2.40%)d31.37(94.58%) 0.000005786 - 1.958124195
130 RY*(8)C1 s(0.16%)p27.38(4.44%)d99.99(95.39%) 0.000006159 - 1.846021303
131 RY*(9)C1 s(0.59%)p4.20(2.47%)d99.99(96.94%) 0.000003692 - 1.829840943
132 RY*(10)C1 s(0.42%)p24.17(10.17%)d99.99(89.41%) 0.000002082 - 1.828718763
133 RY*(1)C2 s(0.01%)p1.00(92.13%)d0.09(7.87%) 0.002883036 - 0.938071347
134 RY*(2)C2 s(2.49%)p34.10(84.82%)d5.10(12.69%) 0.002103733 - 0.821031977
135 RY*(3)C2 s(2.57%)p29.49(75.87%)d8.38(21.56%) 0.000885536 - 0.866750928
136 RY*(4)C2 s(68.61%)p0.20(13.80%)d0.26(17.59%) 0.000433101 - 1.331032695
137 RY*(5)C2 s(6.90%)p0.24(1.64%)d13.25(91.46%) 0.000235933 - 1.740040940
138 RY*(6)C2 s(15.91%)p0.91(14.40%)d4.38(69.69%) 0.000111569 - 1.866794171
139 RY*(7)C2 s(9.21%)p0.84(7.70%)d9.02(83.09%) 0.000049900 - 2.167242559
140 RY*(8)C2 s(4.81%)p1.26(6.08%)d18.52(89.11%) 0.000026399 - 1.835486743
141 RY*(9)C2 s(88.64%)p0.03(2.44%)d0.10(8.92%) 0.000005863 - 3.817660011
142 RY*(10)C2 s(0.86%)p1.56(1.34%)d99.99(97.81%) 0.000006617 - 1.958602116
143 RY*(1)C3 s(4.03%)p23.14(93.27%)d0.67(2.70%) 0.007586379 - 0.944313832
144 RY*(2)C3 s(2.82%)p30.14(84.90%)d4.36(12.29%) 0.003407505 - 0.991928746
145 RY*(3)C3 s(4.28%)p21.00(89.84%)d1.38(5.88%) 0.002457630 - 0.761968484
146 RY*(4)C3 s(38.56%)p0.09(3.56%)d1.50(57.87%) 0.000797000 - 1.703643581
147 RY*(5)C3 s(27.12%)p0.28(7.67%)d2.40(65.21%) 0.000675139 - 1.705512744
148 RY*(6)C3 s(16.60%)p0.26(4.26%)d4.77(79.13%) 0.000503249 - 1.859481609
149 RY*(7)C3 s(6.28%)p0.58(3.65%)d14.34(90.07%) 0.000160361 - 2.046777152
150 RY*(8)C3 s(0.59%)p13.83(8.12%)d99.99(91.29%) 0.000158670 - 1.893454850
151 RY*(9)C3 s(9.95%)p0.44(4.39%)d8.61(85.66%) 0.000063067 - 2.278060930
152 RY*(10)C3 s(89.67%)p0.01(0.72%)d0.11(9.61%) 0.000018185 - 3.946749795
153 RY*(1)C4 s(0.01%)p1.00(95.93%)d0.04(4.06%) 0.004442099 - 0.933667079
154 RY*(2)C4 s(2.11%)p42.38(89.63%)d3.91(8.26%) 0.001968390 - 0.695751159
155 RY*(3)C4 s(0.07%)p99.99(89.53%)d99.99(10.40%) 0.001711444 - 0.714073383
156 RY*(4)C4 s(92.20%)p0.04(3.91%)d0.04(3.89%) 0.000651390 - 1.418368334
157 RY*(5)C4 s(0.47%)p0.52(0.24%)d99.99(99.29%) 0.000277113 - 1.809992976
158 RY*(6)C4 s(7.73%)p1.57(12.15%)d10.37(80.12%) 0.000097530 - 1.892670493
159 RY*(7)C4 s(3.69%)p1.07(3.96%)d25.00(92.34%) 0.000033666 - 2.091089693
160 RY*(8)C4 s(0.52%)p7.38(3.86%)d99.99(95.62%) 0.000039139 - 2.061948525
161 RY*(9)C4 s(0.97%)p0.26(0.25%)d99.99(98.78%) 0.000022312 - 2.001786195
162 RY*(10)C4 s(92.26%)p0.01(0.72%)d0.08(7.02%) 0.000003698 - 3.884004525
163 RY*(1)C5 s(5.36%)p17.08(91.57%)d0.57(3.07%) 0.007132044 - 0.930040952
164 RY*(2)C5 s(1.14%)p76.65(87.65%)d9.80(11.21%) 0.002899286 - 0.910296135
165 RY*(3)C5 s(0.03%)p99.99(91.00%)d99.99(8.97%) 0.002497947 - 0.853830799
166 RY*(4)C5 s(76.35%)p0.07(5.34%)d0.24(18.31%) 0.000877039 - 1.479382309
167 RY*(5)C5 s(3.07%)p1.73(5.30%)d29.87(91.63%) 0.000635567 - 1.818440452
168 RY*(6)C5 s(5.83%)p0.47(2.72%)d15.69(91.45%) 0.000528220 - 1.888181578
169 RY*(7)C5 s(8.49%)p0.70(5.91%)d10.08(85.60%) 0.000173622 - 2.076914836
170 RY*(8)C5 s(1.48%)p4.33(6.43%)d62.06(92.09%) 0.000134051 - 1.943342510
171 RY*(9)C5 s(8.85%)p0.43(3.76%)d9.87(87.38%) 0.000058423 - 2.164764741
172 RY*(10)C5 s(89.30%)p0.01(0.70%)d0.11(10.00%) 0.000016604 - 3.978606370
173 RY*(1)C6 s(0.04%)p99.99(91.51%)d99.99(8.45%) 0.002701536 - 0.920967183
174 RY*(2)C6 s(3.36%)p25.94(87.19%)d2.81(9.45%) 0.002638070 - 0.795225128
175 RY*(3)C6 s(2.84%)p26.01(73.93%)d8.17(23.22%) 0.000945957 - 0.890325433
176 RY*(4)C6 s(79.08%)p0.16(12.80%)d0.10(8.11%) 0.000484664 - 1.285036897
177 RY*(5)C6 s(3.04%)p0.31(0.95%)d31.61(96.02%) 0.000243874 - 1.775682675
178 RY*(6)C6 s(8.74%)p1.88(16.43%)d8.56(74.82%) 0.000125365 - 1.813498062
179 RY*(7)C6 s(10.41%)p0.47(4.86%)d8.14(84.73%) 0.000044132 - 2.179295575
180 RY*(8)C6 s(13.10%)p0.61(7.93%)d6.03(78.97%) 0.000027115 - 2.076298608
181 RY*(9)C6 s(2.20%)p0.46(1.01%)d43.95(96.79%) 0.000003823 - 1.958053382
182 RY*(10)C6 s(77.19%)p0.05(3.58%)d0.25(19.22%) 0.000004730 - 3.579273782
183 RY*(1)C7 s(2.96%)p29.75(87.99%)d3.06(9.05%) 0.002224894 - 0.761729842
184 RY*(2)C7 s(0.02%)p99.99(83.98%)d99.99(16.00%) 0.001683799 - 0.800176483
185 RY*(3)C7 s(3.34%)p28.90(96.56%)d0.03(0.10%) 0.000315243 - 0.488806443
186 RY*(4)C7 s(78.17%)p0.02(1.89%)d0.26(19.94%) 0.000126784 - 1.485265226
187 RY*(5)C7 s(98.43%)p0.02(1.51%)d0.00(0.06%) 0.000001462 - 3.894438337
188 RY*(6)C7 s(6.92%)p1.11(7.67%)d12.33(85.41%) 0.000005820 - 1.761972227
189 RY*(7)C7 s(0.03%)p39.71(1.05%)d99.99(98.92%) 0.000006740 - 2.058780287
190 RY*(8)C7 s(8.83%)p0.57(5.05%)d9.75(86.12%) 0.000009233 - 1.684409951
191 RY*(9)C7 s(0.75%)p4.85(3.64%)d99.99(95.60%) 0.000004125 - 1.854502066
192 RY*(10)C7 s(0.56%)p19.32(10.87%)d99.99(88.56%) 0.000005958 - 1.808946610
193 RY*(1)H8 s(100.00%) 0.000607217 - 0.541443044
194 RY*(1)H9 s(100.00%) 0.000864801 - 0.558682297
195 RY*(1)H10 s(100.00%) 0.000848710 - 0.598435891
196 RY*(1)H11 s(100.00%) 0.001397843 - 0.593212615
197 RY*(1)H12 s(100.00%) 0.001210335 - 0.581914416
198 RY*(1)H13 s(100.00%) 0.002696796 - 0.691401451
199 RY*(1)N14 s(0.03%)p99.99(93.18%)d99.99(6.79%) 0.004604713 - 0.876265311
200 RY*(2)N14 s(0.96%)p88.43(85.14%)d14.44(13.90%) 0.001947602 - 1.409654506
201 RY*(3)N14 s(77.79%)p0.25(19.43%)d0.04(2.77%) 0.001500174 - 1.299555008
202 RY*(4)N14 s(10.94%)p5.43(59.39%)d2.71(29.67%) 0.000951384 - 1.675707109
203 RY*(5)N14 s(2.73%)p0.29(0.78%)d35.31(96.48%) 0.000402067 - 1.805010533
204 RY*(6)N14 s(5.39%)p2.58(13.94%)d14.96(80.67%) 0.000337798 - 2.033692122
205 RY*(7)N14 s(2.97%)p6.03(17.91%)d26.62(79.12%) 0.000231235 - 2.007565172
206 RY*(8)N14 s(0.29%)p32.21(9.44%)d99.99(90.27%) 0.000148106 - 1.805289984
207 RY*(9)N14 s(98.59%)p0.00(0.45%)d0.01(0.97%) 0.000040182 - 3.716709184
208 RY*(10)N14 s(0.32%)p1.47(0.46%)d99.99(99.22%) 0.000045479 - 2.229917889
209 RY*(1)C15 s(3.62%)p26.14(94.57%)d0.50(1.81%) 0.008912140 - 0.622559395
210 RY*(2)C15 s(1.73%)p10.03(17.37%)d46.72(80.90%) 0.004409714 - 1.739080686
211 RY*(3)C15 s(0.31%)p99.99(77.30%)d72.22(22.39%) 0.003602315 - 1.049946591
212 RY*(4)C15 s(48.15%)p0.53(25.30%)d0.55(26.55%) 0.002192908 - 1.118247843
213 RY*(5)C15 s(11.55%)p0.28(3.28%)d7.37(85.17%) 0.001602440 - 2.178692752
214 RY*(6)C15 s(18.16%)p2.24(40.70%)d2.27(41.14%) 0.001314290 - 1.158802635
215 RY*(7)C15 s(9.44%)p2.33(21.98%)d7.27(68.58%) 0.000285529 - 1.637172102
216 RY*(8)C15 s(95.54%)p0.01(1.14%)d0.03(3.32%) 0.000244506 - 3.761628176
217 RY*(9)C15 s(8.87%)p2.12(18.84%)d8.16(72.30%) 0.000220658 - 1.694222866
218 RY*(10)C15 s(2.72%)p0.01(0.04%)d35.69(97.24%) 0.000007589 - 2.133367655
219 RY*(1)C16 s(0.25%)p99.99(93.09%)d26.90(6.66%) 0.002873951 - 0.750285769
220 RY*(2)C16 s(2.10%)p40.93(85.85%)d5.75(12.05%) 0.001616041 - 0.784364428
221 RY*(3)C16 s(7.60%)p10.14(77.03%)d2.02(15.37%) 0.001288239 - 0.793169321
222 RY*(4)C16 s(76.16%)p0.05(4.05%)d0.26(19.79%) 0.000312279 - 1.468821501
223 RY*(5)C16 s(1.81%)p0.22(0.39%)d54.11(97.80%) 0.000193832 - 1.749343579
224 RY*(6)C16 s(1.11%)p14.45(16.09%)d74.39(82.80%) 0.000092769 - 1.770373586
225 RY*(7)C16 s(15.53%)p0.89(13.87%)d4.55(70.60%) 0.000058834 - 1.997012766
226 RY*(8)C16 s(6.26%)p1.07(6.70%)d13.92(87.04%) 0.000029005 - 1.983896318
227 RY*(9)C16 s(85.92%)p0.03(2.88%)d0.13(11.20%) 0.000005438 - 3.639336414
228 RY*(10)C16 s(3.31%)p0.07(0.23%)d29.13(96.46%) 0.000010506 - 2.075722413
229 RY*(1)C17 s(1.03%)p90.91(93.88%)d4.93(5.09%) 0.004302576 - 0.874105348
230 RY*(2)C17 s(0.48%)p99.99(78.94%)d43.03(20.58%) 0.001367466 - 0.741191601
231 RY*(3)C17 s(1.64%)p56.66(93.14%)d3.17(5.21%) 0.000881555 - 0.564137286
232 RY*(4)C17 s(77.72%)p0.06(4.83%)d0.22(17.45%) 0.000264665 - 1.463013760
233 RY*(5)C17 s(5.58%)p0.48(2.68%)d16.44(91.74%) 0.000232120 - 1.702381364
234 RY*(6)C17 s(15.33%)p0.95(14.57%)d4.57(70.10%) 0.000090764 - 1.741957053
235 RY*(7)C17 s(2.73%)p1.51(4.12%)d34.11(93.15%) 0.000033686 - 2.072973199
236 RY*(8)C17 s(8.48%)p0.49(4.17%)d10.31(87.36%) 0.000028483 - 2.111071300
237 RY*(9)C17 s(0.56%)p1.48(0.83%)d99.99(98.62%) 0.000006011 - 1.962861650
238 RY*(10)C17 s(86.51%)p0.03(3.00%)d0.12(10.49%) 0.000001518 - 3.667614258
239 RY*(1)C18 s(0.06%)p99.99(87.82%)d99.99(12.12%) 0.003025024 - 0.857073553
240 RY*(2)C18 s(6.82%)p11.70(79.84%)d1.95(13.34%) 0.002263358 - 0.877687540
241 RY*(3)C18 s(11.94%)p5.59(66.73%)d1.79(21.32%) 0.001372108 - 0.802879797
242 RY*(4)C18 s(10.27%)p0.57(5.81%)d8.18(83.93%) 0.000631966 - 1.668151999
243 RY*(5)C18 s(68.30%)p0.18(12.44%)d0.28(19.26%) 0.000338591 - 1.316428003
244 RY*(6)C18 s(2.79%)p5.12(14.27%)d29.75(82.94%) 0.000161026 - 1.885677108
245 RY*(7)C18 s(2.02%)p9.49(19.13%)d39.12(78.85%) 0.000073680 - 1.740369955
246 RY*(8)C18 s(2.26%)p5.01(11.32%)d38.22(86.41%) 0.000038388 - 1.871053132
247 RY*(9)C18 s(0.88%)p0.18(0.16%)d99.99(98.96%) 0.000010751 - 1.995475563
248 RY*(10)C18 s(94.62%)p0.03(2.85%)d0.03(2.53%) 0.000007400 - 3.878455155
249 RY*(1)H19 s(100.00%) 0.001423246 - 0.562730169
250 RY*(1)H20 s(100.00%) 0.000912130 - 0.510407038
251 RY*(1)H21 s(100.00%) 0.000663058 - 0.494462986
252 RY*(1)H22 s(100.00%) 0.001124826 - 0.509493747
253 RY*(1)H23 s(100.00%) 0.001074001 - 0.511728994
254 RY*(1)H24 s(100.00%) 0.000916412 - 0.496803836
255 RY*(1)O25 s(2.77%)p34.15(94.52%)d0.98(2.71%) 0.001792744 - 1.078938998
256 RY*(2)O25 s(0.09%)p99.99(97.52%)d27.56(2.39%) 0.001048451 - 0.878775963
257 RY*(3)O25 s(49.34%)p0.91(45.14%)d0.11(5.51%) 0.000448245 - 1.685073113
258 RY*(4)O25 s(17.64%)p2.72(47.97%)d1.95(34.39%) 0.000288108 - 1.507296161
259 RY*(5)O25 s(1.26%)p0.72(0.91%)d77.80(97.83%) 0.000106138 - 2.176912402
260 RY*(6)O25 s(47.48%)p0.14(6.56%)d0.97(45.97%) 0.000060907 - 2.529705173
261 RY*(7)O25 s(43.28%)p0.01(0.46%)d1.30(56.26%) 0.000023194 - 2.628310335
262 RY*(8)O25 s(3.55%)p0.73(2.61%)d26.40(93.84%) 0.000022225 - 1.669226265
263 RY*(9)O25 s(30.12%)p0.11(3.42%)d2.21(66.46%) 0.000015909 - 2.365966139
264 RY*(10)O25 s(4.55%)p0.34(1.57%)d20.65(93.89%) 0.000002911 - 1.785056174
265 RY*(1)H26 s(100.00%) 0.001090508 - 0.563616516
266 RY*(1)H27 s(100.00%) 0.001209809 - 0.580729039
267 RY*(1)H28 s(100.00%) 0.002413494 - 0.607409897
268 RY*(1)N29 s(1.55%)p61.18(94.93%)d2.27(3.52%) 0.005106727 - 0.873683862
269 RY*(2)N29 s(41.91%)p1.19(49.87%)d0.20(8.21%) 0.001828038 - 1.342177209
270 RY*(3)N29 s(33.90%)p1.20(40.71%)d0.75(25.39%) 0.001337560 - 1.690991577
271 RY*(4)N29 s(16.13%)p4.73(76.28%)d0.47(7.59%) 0.001036638 - 1.410354776
272 RY*(5)N29 s(1.49%)p0.76(1.13%)d65.27(97.38%) 0.000423585 - 1.882603460
273 RY*(6)N29 s(2.06%)p4.10(8.43%)d43.55(89.52%) 0.000371684 - 2.129400314
274 RY*(7)N29 s(2.20%)p4.29(9.43%)d40.23(88.37%) 0.000162899 - 1.891155066
275 RY*(8)N29 s(4.28%)p3.92(16.78%)d18.46(78.95%) 0.000122012 - 1.979555849
276 RY*(9)N29 s(0.59%)p2.25(1.32%)d99.99(98.10%) 0.000042515 - 2.217111633
277 RY*(10)N29 s(95.93%)p0.01(1.21%)d0.03(2.85%) 0.000042679 - 3.770671118
278 RY*(1)C30 s(11.94%)p7.31(87.31%)d0.06(0.75%) 0.013551498 - 0.756567206
279 RY*(2)C30 s(5.14%)p14.27(73.37%)d4.18(21.49%) 0.006574626 - 1.058068745
280 RY*(3)C30 s(0.25%)p69.26(17.13%)d99.99(82.62%) 0.004762289 - 1.808974638
281 RY*(4)C30 s(44.14%)p0.49(21.51%)d0.78(34.35%) 0.002060308 - 1.518682709
282 RY*(5)C30 s(14.50%)p1.27(18.49%)d4.62(67.01%) 0.001768363 - 1.859410700
283 RY*(6)C30 s(5.45%)p9.85(53.68%)d7.50(40.87%) 0.001458041 - 1.120331097
284 RY*(7)C30 s(58.10%)p0.07(3.99%)d0.65(37.91%) 0.000348188 - 2.513508649
285 RY*(8)C30 s(2.71%)p6.43(17.44%)d29.45(79.85%) 0.000248381 - 1.686680997
286 RY*(9)C30 s(52.79%)p0.14(7.37%)d0.75(39.83%) 0.000197109 - 3.188498481
287 RY*(10)C30 s(5.04%)p0.03(0.15%)d18.81(94.81%) 0.000010743 - 2.187554897
288 RY*(1)C31 s(1.39%)p63.62(88.40%)d7.35(10.21%) 0.002341582 - 0.847779324
289 RY*(2)C31 s(0.67%)p99.99(88.90%)d15.45(10.42%) 0.001771758 - 0.759331458
290 RY*(3)C31 s(11.35%)p7.22(81.97%)d0.59(6.68%) 0.001354523 - 0.744001378
291 RY*(4)C31 s(63.30%)p0.05(3.09%)d0.53(33.61%) 0.000408231 - 1.590240581
292 RY*(5)C31 s(1.23%)p0.58(0.72%)d79.49(98.05%) 0.000196537 - 1.824153578
293 RY*(6)C31 s(22.42%)p0.91(20.34%)d2.55(57.24%) 0.000078090 - 1.807775486
294 RY*(7)C31 s(2.65%)p4.24(11.22%)d32.51(86.13%) 0.000085911 - 1.828381651
295 RY*(8)C31 s(5.45%)p0.51(2.79%)d16.83(91.76%) 0.000029386 - 2.117894808
296 RY*(9)C31 s(0.75%)p0.25(0.19%)d99.99(99.06%) 0.000009903 - 2.025967257
297 RY*(10)C31 s(90.83%)p0.03(2.54%)d0.07(6.63%) 0.000004916 - 3.787428423
298 RY*(1)C32 s(1.36%)p68.64(93.14%)d4.05(5.50%) 0.004065630 - 0.917078525
299 RY*(2)C32 s(0.36%)p99.99(79.74%)d55.53(19.90%) 0.001473289 - 0.758216249
300 RY*(3)C32 s(0.89%)p99.99(95.27%)d4.30(3.84%) 0.000928379 - 0.558815518
301 RY*(4)C32 s(65.27%)p0.06(4.23%)d0.47(30.50%) 0.000290185 - 1.540737917
302 RY*(5)C32 s(20.62%)p0.09(1.83%)d3.76(77.55%) 0.000225229 - 1.690866075
303 RY*(6)C32 s(12.31%)p1.13(13.90%)d6.00(73.79%) 0.000109673 - 1.745167018
304 RY*(7)C32 s(0.28%)p2.96(0.84%)d99.99(98.87%) 0.000043039 - 2.144969099
305 RY*(8)C32 s(12.16%)p0.60(7.32%)d6.62(80.52%) 0.000021051 - 2.133455537
306 RY*(9)C32 s(85.98%)p0.03(2.64%)d0.13(11.38%) 0.000001986 - 3.711352894
307 RY*(10)C32 s(0.83%)p1.49(1.24%)d99.99(97.93%) 0.000007087 - 1.969724591
308 RY*(1)C33 s(0.16%)p99.99(87.19%)d77.51(12.64%) 0.003004748 - 0.905776866
309 RY*(2)C33 s(7.63%)p9.52(72.65%)d2.59(19.72%) 0.002158407 - 0.979302545
310 RY*(3)C33 s(10.96%)p6.29(68.96%)d1.83(20.07%) 0.001325679 - 0.796682847
311 RY*(4)C33 s(2.13%)p3.69(7.87%)d42.20(90.00%) 0.000694853 - 1.722353958
312 RY*(5)C33 s(75.47%)p0.19(14.62%)d0.13(9.92%) 0.000308988 - 1.263999959
313 RY*(6)C33 s(4.82%)p3.49(16.82%)d16.26(78.36%) 0.000156901 - 1.894471415
314 RY*(7)C33 s(2.99%)p4.46(13.36%)d27.96(83.65%) 0.000097404 - 1.881877172
315 RY*(8)C33 s(1.22%)p12.62(15.39%)d68.39(83.39%) 0.000037287 - 1.786273061
316 RY*(9)C33 s(91.55%)p0.03(2.83%)d0.06(5.62%) 0.000006249 - 3.871800610
317 RY*(10)C33 s(3.02%)p0.23(0.68%)d31.94(96.30%) 0.000008896 - 2.031985200
318 RY*(1)H34 s(100.00%) 0.001689175 - 0.523985860
319 RY*(1)H35 s(100.00%) 0.001227280 - 0.603397054
320 RY*(1)H36 s(100.00%) 0.000774201 - 0.516420090
321 RY*(1)H37 s(100.00%) 0.001237280 - 0.535820630
322 RY*(1)H38 s(100.00%) 0.001245090 - 0.534864346
323 RY*(1)H39 s(100.00%) 0.000945648 - 0.523275998
324 RY*(1)O40 s(3.17%)p30.42(96.51%)d0.10(0.31%) 0.002041080 - 1.249978217
325 RY*(2)O40 s(11.48%)p7.33(84.15%)d0.38(4.37%) 0.000858156 - 1.162462133
326 RY*(3)O40 s(74.31%)p0.21(15.83%)d0.13(9.86%) 0.000500407 - 1.981072385
327 RY*(4)O40 s(0.56%)p99.99(89.46%)d17.80(9.98%) 0.000364441 - 1.460049415
328 RY*(5)O40 s(52.09%)p0.02(0.87%)d0.90(47.04%) 0.000162259 - 2.681297811
329 RY*(6)O40 s(1.35%)p1.18(1.59%)d72.16(97.07%) 0.000052730 - 1.916979545
330 RY*(7)O40 s(13.14%)p0.45(5.97%)d6.16(80.90%) 0.000050220 - 2.006450396
331 RY*(8)O40 s(0.31%)p3.49(1.10%)d99.99(98.59%) 0.000013664 - 1.729259342
332 RY*(9)O40 s(38.30%)p0.06(2.34%)d1.55(59.36%) 0.000013283 - 2.762641610
333 RY*(10)O40 s(5.30%)p0.54(2.86%)d17.34(91.85%) 0.000006214 - 1.789033070
334 RY*(1)H41 s(100.00%) 0.001349578 - 0.594839380
335 RY*(1)H42 s(100.00%) 0.001180250 - 0.577468568
336 RY*(1)H43 s(100.00%) 0.000631858 - 0.551916341
337 RY*(1)H44 s(100.00%) 0.000854424 - 0.618766738
338 RY*(1)H45 s(100.00%) 0.000900779 - 0.565504779
339 RY*(1)H46 s(100.00%) 0.004813890 - 0.728206918

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.989389190 - -0.697953387
2 BD(1)C1-H43 3, 4 1.987929551 - -0.588842012
3 BD(1)C1-H44 5, 6 1.989980722 - -0.595390396
4 BD(1)C1-H45 7, 8 1.989872315 - -0.590753654
5 BD(1)C2-C3 9, 10 1.980557527 - -0.718590744
6 BD(1)C2-H41 11, 12 1.980874249 - -0.604752671
7 BD(1)C2-H42 13, 14 1.975277135 - -0.599893711
8 BD(1)C3-C4 15, 16 1.974519684 - -0.713308084
9 BD(1)C3-H28 17, 18 1.972227192 - -0.621083563
10 BD(1)C3-N29 19, 20 1.983871093 - -0.850576019
11 BD(1)C4-C5 21, 22 1.974552121 - -0.725854905
12 BD(1)C4-H26 23, 24 1.982152263 - -0.629969248
13 BD(1)C4-H27 25, 26 1.983249680 - -0.626408058
14 BD(1)C5-C6 27, 28 1.976870652 - -0.731143205
15 BD(1)C5-H13 29, 30 1.970755034 - -0.642257894
16 BD(1)C5-N14 31, 32 1.983327636 - -0.880113691
17 BD(1)C6-C7 33, 34 1.989766612 - -0.711567340
18 BD(1)C6-H11 35, 36 1.980913205 - -0.617590378
19 BD(1)C6-H12 37, 38 1.972284297 - -0.611696520
20 BD(1)C7-H8 39, 40 1.987679040 - -0.600160979
21 BD(1)C7-H9 41, 42 1.990020770 - -0.602855092
22 BD(1)C7-H10 43, 44 1.990287524 - -0.608109998
23 BD(1)N14-C15 45, 46 1.989082757 - -1.031122509
24 BD(2)N14-C15 47, 48 1.959581645 - -0.511745754
25 BD(1)N14-C18 49, 50 1.979358088 - -0.860770278
26 BD(1)C15-C16 51, 52 1.974679357 - -0.790198641
27 BD(1)C15-O25 53, 54 1.994665683 - -1.159787917
28 BD(1)C16-C17 55, 56 1.977114240 - -0.729296540
29 BD(1)C16-H23 57, 58 1.958913896 - -0.642226892
30 BD(1)C16-H24 59, 60 1.973620128 - -0.646249014
31 BD(1)C17-C18 61, 62 1.984126724 - -0.737495212
32 BD(1)C17-H21 63, 64 1.982980495 - -0.636407330
33 BD(1)C17-H22 65, 66 1.983867375 - -0.632509590
34 BD(1)C18-H19 67, 68 1.982064660 - -0.656481320
35 BD(1)C18-H20 69, 70 1.984074799 - -0.659586862
36 BD(1)O25-H46 71, 72 1.975096617 - -0.893480505
37 BD(1)N29-C30 73, 74 1.987341536 - -0.956110107
38 BD(1)N29-C33 75, 76 1.983007009 - -0.836015017
39 BD(1)C30-C31 77, 78 1.980032806 - -0.746309783
40 BD(1)C30-O40 79, 80 1.994927978 - -1.148127271
41 BD(2)C30-O40 81, 82 1.956822639 - -0.494021297
42 BD(1)C31-C32 83, 84 1.980401312 - -0.703311589
43 BD(1)C31-H38 85, 86 1.963538274 - -0.615774213
44 BD(1)C31-H39 87, 88 1.973284178 - -0.616449485
45 BD(1)C32-C33 89, 90 1.982060390 - -0.707224908
46 BD(1)C32-H36 91, 92 1.983731825 - -0.612411358
47 BD(1)C32-H37 93, 94 1.983284794 - -0.605959393
48 BD(1)C33-H34 95, 96 1.984008940 - -0.629636877
49 BD(1)C33-H35 97, 98 1.985494205 - -0.633887525
50 CR(1)C1 99 1.999459633 - -10.150280157
51 CR(1)C2 100 1.999313178 - -10.166785877
52 CR(1)C3 101 1.999194849 - -10.222452548
53 CR(1)C4 102 1.999259223 - -10.186217694
54 CR(1)C5 103 1.999153183 - -10.233275258
55 CR(1)C6 104 1.999303640 - -10.179757858
56 CR(1)C7 105 1.999459184 - -10.162687331
57 CR(1)N14 106 1.999230768 - -14.364625392
58 CR(1)C15 107 1.999107549 - -10.339616704
59 CR(1)C16 108 1.999237816 - -10.208032910
60 CR(1)C17 109 1.999354067 - -10.201614618
61 CR(1)C18 110 1.999356457 - -10.245421951
62 CR(1)O25 111 1.999701485 - -19.120934026
63 CR(1)N29 112 1.999255506 - -14.320187456
64 CR(1)C30 113 1.999261276 - -10.287631659
65 CR(1)C31 114 1.999229364 - -10.176458401
66 CR(1)C32 115 1.999352054 - -10.174292643
67 CR(1)C33 116 1.999353278 - -10.216413512
68 CR(1)O40 117 1.999702951 - -19.018744278
69 LP(1)O25 118 1.955223345 - -0.678345777
70 LP(2)O25 119 1.727517137 - -0.472291606
71 LP(1)N29 120 1.606709850 - -0.368990376
72 LP(1)O40 121 1.919505782 - -0.802154334
73 LP(2)O40 122 1.888573260 - -0.387545229
74 RY*(1)C1 123 0.002305495 - 0.771365219
75 RY*(2)C1 124 0.001588227 - 0.829536330
76 RY*(3)C1 125 0.000319520 - 0.504271452
77 RY*(4)C1 126 0.000127725 - 1.489988977
78 RY*(5)C1 127 0.000024771 - 1.732509388
79 RY*(6)C1 128 0.000001531 - 3.932455785
80 RY*(7)C1 129 0.000005786 - 1.958124195
81 RY*(8)C1 130 0.000006159 - 1.846021303
82 RY*(9)C1 131 0.000003692 - 1.829840943
83 RY*(10)C1 132 0.000002082 - 1.828718763
84 RY*(1)C2 133 0.002883036 - 0.938071347
85 RY*(2)C2 134 0.002103733 - 0.821031977
86 RY*(3)C2 135 0.000885536 - 0.866750928
87 RY*(4)C2 136 0.000433101 - 1.331032695
88 RY*(5)C2 137 0.000235933 - 1.740040940
89 RY*(6)C2 138 0.000111569 - 1.866794171
90 RY*(7)C2 139 0.000049900 - 2.167242559
91 RY*(8)C2 140 0.000026399 - 1.835486743
92 RY*(9)C2 141 0.000005863 - 3.817660011
93 RY*(10)C2 142 0.000006617 - 1.958602116
94 RY*(1)C3 143 0.007586379 - 0.944313832
95 RY*(2)C3 144 0.003407505 - 0.991928746
96 RY*(3)C3 145 0.002457630 - 0.761968484
97 RY*(4)C3 146 0.000797000 - 1.703643581
98 RY*(5)C3 147 0.000675139 - 1.705512744
99 RY*(6)C3 148 0.000503249 - 1.859481609
100 RY*(7)C3 149 0.000160361 - 2.046777152
101 RY*(8)C3 150 0.000158670 - 1.893454850
102 RY*(9)C3 151 0.000063067 - 2.278060930
103 RY*(10)C3 152 0.000018185 - 3.946749795
104 RY*(1)C4 153 0.004442099 - 0.933667079
105 RY*(2)C4 154 0.001968390 - 0.695751159
106 RY*(3)C4 155 0.001711444 - 0.714073383
107 RY*(4)C4 156 0.000651390 - 1.418368334
108 RY*(5)C4 157 0.000277113 - 1.809992976
109 RY*(6)C4 158 0.000097530 - 1.892670493
110 RY*(7)C4 159 0.000033666 - 2.091089693
111 RY*(8)C4 160 0.000039139 - 2.061948525
112 RY*(9)C4 161 0.000022312 - 2.001786195
113 RY*(10)C4 162 0.000003698 - 3.884004525
114 RY*(1)C5 163 0.007132044 - 0.930040952
115 RY*(2)C5 164 0.002899286 - 0.910296135
116 RY*(3)C5 165 0.002497947 - 0.853830799
117 RY*(4)C5 166 0.000877039 - 1.479382309
118 RY*(5)C5 167 0.000635567 - 1.818440452
119 RY*(6)C5 168 0.000528220 - 1.888181578
120 RY*(7)C5 169 0.000173622 - 2.076914836
121 RY*(8)C5 170 0.000134051 - 1.943342510
122 RY*(9)C5 171 0.000058423 - 2.164764741
123 RY*(10)C5 172 0.000016604 - 3.978606370
124 RY*(1)C6 173 0.002701536 - 0.920967183
125 RY*(2)C6 174 0.002638070 - 0.795225128
126 RY*(3)C6 175 0.000945957 - 0.890325433
127 RY*(4)C6 176 0.000484664 - 1.285036897
128 RY*(5)C6 177 0.000243874 - 1.775682675
129 RY*(6)C6 178 0.000125365 - 1.813498062
130 RY*(7)C6 179 0.000044132 - 2.179295575
131 RY*(8)C6 180 0.000027115 - 2.076298608
132 RY*(9)C6 181 0.000003823 - 1.958053382
133 RY*(10)C6 182 0.000004730 - 3.579273782
134 RY*(1)C7 183 0.002224894 - 0.761729842
135 RY*(2)C7 184 0.001683799 - 0.800176483
136 RY*(3)C7 185 0.000315243 - 0.488806443
137 RY*(4)C7 186 0.000126784 - 1.485265226
138 RY*(5)C7 187 0.000001462 - 3.894438337
139 RY*(6)C7 188 0.000005820 - 1.761972227
140 RY*(7)C7 189 0.000006740 - 2.058780287
141 RY*(8)C7 190 0.000009233 - 1.684409951
142 RY*(9)C7 191 0.000004125 - 1.854502066
143 RY*(10)C7 192 0.000005958 - 1.808946610
144 RY*(1)H8 193 0.000607217 - 0.541443044
145 RY*(1)H9 194 0.000864801 - 0.558682297
146 RY*(1)H10 195 0.000848710 - 0.598435891
147 RY*(1)H11 196 0.001397843 - 0.593212615
148 RY*(1)H12 197 0.001210335 - 0.581914416
149 RY*(1)H13 198 0.002696796 - 0.691401451
150 RY*(1)N14 199 0.004604713 - 0.876265311
151 RY*(2)N14 200 0.001947602 - 1.409654506
152 RY*(3)N14 201 0.001500174 - 1.299555008
153 RY*(4)N14 202 0.000951384 - 1.675707109
154 RY*(5)N14 203 0.000402067 - 1.805010533
155 RY*(6)N14 204 0.000337798 - 2.033692122
156 RY*(7)N14 205 0.000231235 - 2.007565172
157 RY*(8)N14 206 0.000148106 - 1.805289984
158 RY*(9)N14 207 0.000040182 - 3.716709184
159 RY*(10)N14 208 0.000045479 - 2.229917889
160 RY*(1)C15 209 0.008912140 - 0.622559395
161 RY*(2)C15 210 0.004409714 - 1.739080686
162 RY*(3)C15 211 0.003602315 - 1.049946591
163 RY*(4)C15 212 0.002192908 - 1.118247843
164 RY*(5)C15 213 0.001602440 - 2.178692752
165 RY*(6)C15 214 0.001314290 - 1.158802635
166 RY*(7)C15 215 0.000285529 - 1.637172102
167 RY*(8)C15 216 0.000244506 - 3.761628176
168 RY*(9)C15 217 0.000220658 - 1.694222866
169 RY*(10)C15 218 0.000007589 - 2.133367655
170 RY*(1)C16 219 0.002873951 - 0.750285769
171 RY*(2)C16 220 0.001616041 - 0.784364428
172 RY*(3)C16 221 0.001288239 - 0.793169321
173 RY*(4)C16 222 0.000312279 - 1.468821501
174 RY*(5)C16 223 0.000193832 - 1.749343579
175 RY*(6)C16 224 0.000092769 - 1.770373586
176 RY*(7)C16 225 0.000058834 - 1.997012766
177 RY*(8)C16 226 0.000029005 - 1.983896318
178 RY*(9)C16 227 0.000005438 - 3.639336414
179 RY*(10)C16 228 0.000010506 - 2.075722413
180 RY*(1)C17 229 0.004302576 - 0.874105348
181 RY*(2)C17 230 0.001367466 - 0.741191601
182 RY*(3)C17 231 0.000881555 - 0.564137286
183 RY*(4)C17 232 0.000264665 - 1.463013760
184 RY*(5)C17 233 0.000232120 - 1.702381364
185 RY*(6)C17 234 0.000090764 - 1.741957053
186 RY*(7)C17 235 0.000033686 - 2.072973199
187 RY*(8)C17 236 0.000028483 - 2.111071300
188 RY*(9)C17 237 0.000006011 - 1.962861650
189 RY*(10)C17 238 0.000001518 - 3.667614258
190 RY*(1)C18 239 0.003025024 - 0.857073553
191 RY*(2)C18 240 0.002263358 - 0.877687540
192 RY*(3)C18 241 0.001372108 - 0.802879797
193 RY*(4)C18 242 0.000631966 - 1.668151999
194 RY*(5)C18 243 0.000338591 - 1.316428003
195 RY*(6)C18 244 0.000161026 - 1.885677108
196 RY*(7)C18 245 0.000073680 - 1.740369955
197 RY*(8)C18 246 0.000038388 - 1.871053132
198 RY*(9)C18 247 0.000010751 - 1.995475563
199 RY*(10)C18 248 0.000007400 - 3.878455155
200 RY*(1)H19 249 0.001423246 - 0.562730169
201 RY*(1)H20 250 0.000912130 - 0.510407038
202 RY*(1)H21 251 0.000663058 - 0.494462986
203 RY*(1)H22 252 0.001124826 - 0.509493747
204 RY*(1)H23 253 0.001074001 - 0.511728994
205 RY*(1)H24 254 0.000916412 - 0.496803836
206 RY*(1)O25 255 0.001792744 - 1.078938998
207 RY*(2)O25 256 0.001048451 - 0.878775963
208 RY*(3)O25 257 0.000448245 - 1.685073113
209 RY*(4)O25 258 0.000288108 - 1.507296161
210 RY*(5)O25 259 0.000106138 - 2.176912402
211 RY*(6)O25 260 0.000060907 - 2.529705173
212 RY*(7)O25 261 0.000023194 - 2.628310335
213 RY*(8)O25 262 0.000022225 - 1.669226265
214 RY*(9)O25 263 0.000015909 - 2.365966139
215 RY*(10)O25 264 0.000002911 - 1.785056174
216 RY*(1)H26 265 0.001090508 - 0.563616516
217 RY*(1)H27 266 0.001209809 - 0.580729039
218 RY*(1)H28 267 0.002413494 - 0.607409897
219 RY*(1)N29 268 0.005106727 - 0.873683862
220 RY*(2)N29 269 0.001828038 - 1.342177209
221 RY*(3)N29 270 0.001337560 - 1.690991577
222 RY*(4)N29 271 0.001036638 - 1.410354776
223 RY*(5)N29 272 0.000423585 - 1.882603460
224 RY*(6)N29 273 0.000371684 - 2.129400314
225 RY*(7)N29 274 0.000162899 - 1.891155066
226 RY*(8)N29 275 0.000122012 - 1.979555849
227 RY*(9)N29 276 0.000042515 - 2.217111633
228 RY*(10)N29 277 0.000042679 - 3.770671118
229 RY*(1)C30 278 0.013551498 - 0.756567206
230 RY*(2)C30 279 0.006574626 - 1.058068745
231 RY*(3)C30 280 0.004762289 - 1.808974638
232 RY*(4)C30 281 0.002060308 - 1.518682709
233 RY*(5)C30 282 0.001768363 - 1.859410700
234 RY*(6)C30 283 0.001458041 - 1.120331097
235 RY*(7)C30 284 0.000348188 - 2.513508649
236 RY*(8)C30 285 0.000248381 - 1.686680997
237 RY*(9)C30 286 0.000197109 - 3.188498481
238 RY*(10)C30 287 0.000010743 - 2.187554897
239 RY*(1)C31 288 0.002341582 - 0.847779324
240 RY*(2)C31 289 0.001771758 - 0.759331458
241 RY*(3)C31 290 0.001354523 - 0.744001378
242 RY*(4)C31 291 0.000408231 - 1.590240581
243 RY*(5)C31 292 0.000196537 - 1.824153578
244 RY*(6)C31 293 0.000078090 - 1.807775486
245 RY*(7)C31 294 0.000085911 - 1.828381651
246 RY*(8)C31 295 0.000029386 - 2.117894808
247 RY*(9)C31 296 0.000009903 - 2.025967257
248 RY*(10)C31 297 0.000004916 - 3.787428423
249 RY*(1)C32 298 0.004065630 - 0.917078525
250 RY*(2)C32 299 0.001473289 - 0.758216249
251 RY*(3)C32 300 0.000928379 - 0.558815518
252 RY*(4)C32 301 0.000290185 - 1.540737917
253 RY*(5)C32 302 0.000225229 - 1.690866075
254 RY*(6)C32 303 0.000109673 - 1.745167018
255 RY*(7)C32 304 0.000043039 - 2.144969099
256 RY*(8)C32 305 0.000021051 - 2.133455537
257 RY*(9)C32 306 0.000001986 - 3.711352894
258 RY*(10)C32 307 0.000007087 - 1.969724591
259 RY*(1)C33 308 0.003004748 - 0.905776866
260 RY*(2)C33 309 0.002158407 - 0.979302545
261 RY*(3)C33 310 0.001325679 - 0.796682847
262 RY*(4)C33 311 0.000694853 - 1.722353958
263 RY*(5)C33 312 0.000308988 - 1.263999959
264 RY*(6)C33 313 0.000156901 - 1.894471415
265 RY*(7)C33 314 0.000097404 - 1.881877172
266 RY*(8)C33 315 0.000037287 - 1.786273061
267 RY*(9)C33 316 0.000006249 - 3.871800610
268 RY*(10)C33 317 0.000008896 - 2.031985200
269 RY*(1)H34 318 0.001689175 - 0.523985860
270 RY*(1)H35 319 0.001227280 - 0.603397054
271 RY*(1)H36 320 0.000774201 - 0.516420090
272 RY*(1)H37 321 0.001237280 - 0.535820630
273 RY*(1)H38 322 0.001245090 - 0.534864346
274 RY*(1)H39 323 0.000945648 - 0.523275998
275 RY*(1)O40 324 0.002041080 - 1.249978217
276 RY*(2)O40 325 0.000858156 - 1.162462133
277 RY*(3)O40 326 0.000500407 - 1.981072385
278 RY*(4)O40 327 0.000364441 - 1.460049415
279 RY*(5)O40 328 0.000162259 - 2.681297811
280 RY*(6)O40 329 0.000052730 - 1.916979545
281 RY*(7)O40 330 0.000050220 - 2.006450396
282 RY*(8)O40 331 0.000013664 - 1.729259342
283 RY*(9)O40 332 0.000013283 - 2.762641610
284 RY*(10)O40 333 0.000006214 - 1.789033070
285 RY*(1)H41 334 0.001349578 - 0.594839380
286 RY*(1)H42 335 0.001180250 - 0.577468568
287 RY*(1)H43 336 0.000631858 - 0.551916341
288 RY*(1)H44 337 0.000854424 - 0.618766738
289 RY*(1)H45 338 0.000900779 - 0.565504779
290 RY*(1)H46 339 0.004813890 - 0.728206918
291 BD*(1)C1-C2 0.006703187 - 0.282294223
292 BD*(1)C1-H43 0.004053223 - 0.368235597
293 BD*(1)C1-H44 0.007353908 - 0.357258325
294 BD*(1)C1-H45 0.006793765 - 0.356087393
295 BD*(1)C2-C3 0.019148696 - 0.263524694
296 BD*(1)C2-H41 0.014481981 - 0.339078782
297 BD*(1)C2-H42 0.010682599 - 0.342053634
298 BD*(1)C3-C4 0.024618492 - 0.224731306
299 BD*(1)C3-H28 0.020999571 - 0.331788673
300 BD*(1)C3-N29 0.041597675 - 0.208448395
301 BD*(1)C4-C5 0.020635045 - 0.224847461
302 BD*(1)C4-H26 0.008044733 - 0.316396275
303 BD*(1)C4-H27 0.011380975 - 0.324724662
304 BD*(1)C5-C6 0.022985768 - 0.245399997
305 BD*(1)C5-H13 0.027310810 - 0.334775909
306 BD*(1)C5-N14 0.043462373 - 0.175172413
307 BD*(1)C6-C7 0.006733067 - 0.271468736
308 BD*(1)C6-H11 0.014314820 - 0.326102595
309 BD*(1)C6-H12 0.010823415 - 0.333141720
310 BD*(1)C7-H8 0.004023215 - 0.358992609
311 BD*(1)C7-H9 0.006563324 - 0.346862089
312 BD*(1)C7-H10 0.007312323 - 0.338287444
313 BD*(1)N14-C15 0.046881400 - 0.378397487
314 BD*(2)N14-C15 0.338222904 - -0.173394754
315 BD*(1)N14-C18 0.026259675 - 0.162425571
316 BD*(1)C15-C16 0.029134376 - 0.246946958
317 BD*(1)C15-O25 0.022604646 - 0.296817109
318 BD*(1)C16-C17 0.007493448 - 0.229502266
319 BD*(1)C16-H23 0.012310438 - 0.313557097
320 BD*(1)C16-H24 0.009630944 - 0.332833936
321 BD*(1)C17-C18 0.008971117 - 0.225001935
322 BD*(1)C17-H21 0.007985112 - 0.345467125
323 BD*(1)C17-H22 0.009999861 - 0.331735288
324 BD*(1)C18-H19 0.017088742 - 0.321713361
325 BD*(1)C18-H20 0.012547872 - 0.323936419
326 BD*(1)O25-H46 0.107373894 - 0.244633648
327 BD*(1)N29-C30 0.067100642 - 0.381939699
328 BD*(1)N29-C33 0.026207505 - 0.206046483
329 BD*(1)C30-C31 0.052549634 - 0.273508284
330 BD*(1)C30-O40 0.020728668 - 0.418581072
331 BD*(2)C30-O40 0.389184601 - -0.123186965
332 BD*(1)C31-C32 0.008978516 - 0.261350986
333 BD*(1)C31-H38 0.012358549 - 0.331108269
334 BD*(1)C31-H39 0.009726479 - 0.358059998
335 BD*(1)C32-C33 0.010343977 - 0.250017986
336 BD*(1)C32-H36 0.008593467 - 0.364254076
337 BD*(1)C32-H37 0.010499170 - 0.355227082
338 BD*(1)C33-H34 0.020843172 - 0.330696022
339 BD*(1)C33-H35 0.014780293 - 0.354591857

Quote

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR