WebMO Job Summary

199249: C5H12N(+1) N-ethyl-N-methyleneethanaminium, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C5H12N(1+)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -252.335193531 Hartree
Dipole Moment 0.6765 Debye
Server class (200312)
CPU time 43.9 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.5788840 0.28616076793
b 1.9527663 0.06513727240
c 1.6566174 0.05525880841

Partial Charges

Atom Symbol Charge
1 C -0.015179  
2 C -0.531396  
3 H 0.177259  
4 H 0.155461  
5 H 0.155461  
6 N 0.152691  
7 C -0.015179  
8 C -0.531396  
9 H 0.177259  
10 H 0.155461  
11 H 0.155461  
12 H 0.166237  
13 H 0.166237  
14 C -0.066984  
15 H 0.183066  
16 H 0.183066  
17 H 0.166237  
18 H 0.166237  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -14.61212
2 A1 2 - -10.44703
3 B2 2 - -10.40235
4 A1 2 - -10.40233
5 B2 2 - -10.33478
6 A1 2 - -10.33478
7 A1 2 - -1.20445
8 B2 2 - -0.97023
9 A1 2 - -0.96648
10 A1 2 - -0.88795
11 B2 2 - -0.81237
12 A1 2 - -0.77594
13 B2 2 - -0.73048
14 B1 2 - -0.69485
15 A1 2 - -0.68898
16 A2 2 - -0.63257
17 B2 2 - -0.60407
18 A1 2 - -0.59201
19 B1 2 - -0.5704
20 B2 2 - -0.55573
21 A1 2 - -0.55408
22 B2 2 - -0.54869
23 A2 2 - -0.53148
24 B1 2 - -0.52673
25 B1 0 - -0.25653
26 A1 0 - -0.1478
27 A1 0 - -0.12444
28 B2 0 - -0.11255
29 B1 0 - -0.10368
30 B2 0 - -0.09877
31 A1 0 - -0.09661
32 A1 0 - -0.08272
33 A2 0 - -0.07009
34 A1 0 - -0.06722
35 B1 0 - -0.06662
36 B2 0 - -0.05027
37 B2 0 - -0.04619
38 A1 0 - -0.0423
39 B2 0 - -0.0356
40 A1 0 - -0.03358
41 B1 0 - -0.02772
42 A2 0 - -0.01943
43 A1 0 - -0.01184
44 B1 0 - 0.00037
45 A1 0 - 0.01722
46 B2 0 - 0.01902
47 A2 0 - 0.02492
48 A1 0 - 0.03046
49 A2 0 - 0.03421
50 B1 0 - 0.03529
51 B2 0 - 0.049
52 A1 0 - 0.05774
53 A1 0 - 0.06566
54 B2 0 - 0.06825
55 B1 0 - 0.09023
56 B2 0 - 0.09274
57 A1 0 - 0.09605
58 B2 0 - 0.0981
59 A1 0 - 0.10247
60 B2 0 - 0.10305
61 B2 0 - 0.1215
62 A1 0 - 0.14136
63 A1 0 - 0.1551
64 B2 0 - 0.15974
65 A1 0 - 0.18551
66 B2 0 - 0.19222
67 A2 0 - 0.22556
68 B1 0 - 0.24958
69 A1 0 - 0.25899
70 A1 0 - 0.28613
71 B2 0 - 0.31433
72 A2 0 - 0.32052
73 B2 0 - 0.32562
74 B1 0 - 0.33117
75 A1 0 - 0.33225
76 A1 0 - 0.34972
77 B1 0 - 0.37368
78 B2 0 - 0.38938
79 A2 0 - 0.40646
80 B2 0 - 0.41429
81 A1 0 - 0.42135
82 A2 0 - 0.42191
83 B1 0 - 0.42272
84 B1 0 - 0.44615
85 B2 0 - 0.44637
86 A1 0 - 0.4598
87 A2 0 - 0.47883
88 A1 0 - 0.48129
89 B1 0 - 0.48538
90 B2 0 - 0.49648
91 B2 0 - 0.51306
92 A1 0 - 0.51705
93 A1 0 - 0.54626
94 B2 0 - 0.55118
95 A2 0 - 0.56651
96 A1 0 - 0.56942
97 B2 0 - 0.58328
98 A1 0 - 0.61886
99 B2 0 - 0.62762
100 B1 0 - 0.63315
101 A1 0 - 0.64335
102 B1 0 - 0.7298
103 B2 0 - 0.73887
104 A1 0 - 0.73963
105 A2 0 - 0.7536
106 A1 0 - 0.79897
107 B2 0 - 0.81608
108 B1 0 - 0.84314
109 B2 0 - 0.84739
110 A1 0 - 0.85245
111 A1 0 - 0.93767
112 B1 0 - 0.95909
113 A2 0 - 0.97627
114 B2 0 - 0.98621
115 A2 0 - 0.99175
116 A1 0 - 1.00515
117 B2 0 - 1.00891
118 B1 0 - 1.05665
119 A1 0 - 1.07834
120 B2 0 - 1.09579
121 A1 0 - 1.12271
122 A1 0 - 1.14027
123 B2 0 - 1.15466
124 A2 0 - 1.16291
125 A1 0 - 1.21362
126 B2 0 - 1.23139
127 A1 0 - 1.23258
128 B1 0 - 1.28424
129 A2 0 - 1.29723
130 B2 0 - 1.31563
131 B1 0 - 1.32514
132 B1 0 - 1.49293
133 B2 0 - 1.49702
134 A2 0 - 1.50686
135 B1 0 - 1.50958
136 A2 0 - 1.55531
137 A1 0 - 1.5564
138 A1 0 - 1.59057
139 B1 0 - 1.59287
140 B2 0 - 1.63483
141 A1 0 - 1.67802
142 A2 0 - 1.67963
143 B2 0 - 1.76789
144 A1 0 - 1.7873
145 B2 0 - 1.84433
146 A1 0 - 1.85294
147 A2 0 - 1.94969
148 B1 0 - 1.97104
149 A1 0 - 1.99232
150 B1 0 - 1.99854
151 B2 0 - 2.02518
152 A2 0 - 2.02749
153 B2 0 - 2.04484
154 A1 0 - 2.04635
155 B2 0 - 2.12422
156 A1 0 - 2.12829
157 B1 0 - 2.14611
158 A1 0 - 2.19353
159 B2 0 - 2.20084
160 A1 0 - 2.20441
161 A2 0 - 2.22491
162 B2 0 - 2.24209
163 A1 0 - 2.26172
164 B2 0 - 2.28145
165 A2 0 - 2.30579
166 B1 0 - 2.30611
167 A1 0 - 2.3147
168 B2 0 - 2.34858
169 B1 0 - 2.45261
170 A2 0 - 2.48719
171 B2 0 - 2.54138
172 B1 0 - 2.5483
173 A1 0 - 2.55739
174 A2 0 - 2.59026
175 A1 0 - 2.62204
176 B2 0 - 2.62495
177 A1 0 - 2.64347
178 B1 0 - 2.66414
179 B2 0 - 2.66895
180 A1 0 - 2.72207
181 B2 0 - 2.75514
182 B1 0 - 2.92901
183 A1 0 - 2.96844
184 B2 0 - 2.97031
185 A2 0 - 2.99078
186 B1 0 - 3.05685
187 A1 0 - 3.08771
188 A2 0 - 3.10107
189 B2 0 - 3.12759
190 A1 0 - 3.14335
191 A2 0 - 3.1491
192 B2 0 - 3.15112
193 A1 0 - 3.19059
194 B1 0 - 3.23818
195 A2 0 - 3.24423
196 B2 0 - 3.27285
197 A1 0 - 3.30795
198 B2 0 - 3.31689
199 B1 0 - 3.3236
200 A1 0 - 3.32989
201 B1 0 - 3.37444
202 A1 0 - 3.39618
203 B2 0 - 3.42269
204 A2 0 - 3.42741
205 B2 0 - 3.45686
206 A1 0 - 3.50786
207 A1 0 - 3.55157
208 B2 0 - 3.58127
209 A1 0 - 3.66207
210 B1 0 - 3.74645
211 A1 0 - 3.76535
212 B2 0 - 3.83796
213 B2 0 - 3.9704
214 A2 0 - 4.03096
215 B1 0 - 4.05369
216 A2 0 - 4.07666
217 B2 0 - 4.0795
218 A1 0 - 4.08107
219 B1 0 - 4.08337
220 A1 0 - 4.28006
221 B2 0 - 4.29362
222 B2 0 - 4.72453
223 A1 0 - 4.80392
224 A2 0 - 4.86468
225 B1 0 - 5.00007
226 A1 0 - 5.20038
227 A1 0 - 5.3602
228 B2 0 - 5.57189
229 A1 0 - 23.69776
230 B2 0 - 23.76406
231 A1 0 - 23.80475
232 A1 0 - 23.85952
233 B2 0 - 23.94516
234 A1 0 - 35.34876
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.18116  
2 C -0.61498  
3 H 0.25378  
4 H 0.21984  
5 H 0.21984  
6 N -0.27063  
7 C -0.18116  
8 C -0.61498  
9 H 0.25378  
10 H 0.21984  
11 H 0.21984  
12 H 0.23024  
13 H 0.23024  
14 C 0.10776  
15 H 0.22363  
16 H 0.22363  
17 H 0.23024  
18 H 0.23024  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999253419 - -10.268623699
2 C1 Val(2S) 1.027148973 - -0.437446830
3 C1 Ryd(4S) 0.001838628 - 0.848856371
4 C1 Ryd(3S) 0.000435879 - 0.774906210
5 C1 Ryd(5S) 0.000002742 - 22.821792724
6 C1 Val(2p) 1.215936495 - -0.297230275
7 C1 Ryd(4p) 0.001876144 - 0.493930403
8 C1 Ryd(3p) 0.000197337 - 0.423368703
9 C1 Ryd(5p) 0.000045885 - 2.722066521
10 C1 Val(2p) 0.876339368 - -0.266336503
11 C1 Ryd(4p) 0.002410237 - 0.627825080
12 C1 Ryd(3p) 0.000651000 - 0.624896562
13 C1 Ryd(5p) 0.000145404 - 2.590988783
14 C1 Val(2p) 1.045289754 - -0.292156603
15 C1 Ryd(4p) 0.002574186 - 0.447675058
16 C1 Ryd(3p) 0.000226291 - 0.421299912
17 C1 Ryd(5p) 0.000058878 - 2.685165202
18 C1 Ryd(3d) 0.000413871 - 1.382053055
19 C1 Ryd(4d) 0.000223563 - 2.528295557
20 C1 Ryd(3d) 0.001914785 - 1.569674871
21 C1 Ryd(4d) 0.000018077 - 2.994353269
22 C1 Ryd(3d) 0.001577789 - 1.722672603
23 C1 Ryd(4d) 0.000094889 - 3.224472948
24 C1 Ryd(3d) 0.001854996 - 1.669708667
25 C1 Ryd(4d) 0.000111962 - 3.159429591
26 C1 Ryd(3d) 0.000145174 - 1.509403298
27 C1 Ryd(4d) 0.000377246 - 2.848498567
28 C2 Cor(1S) 1.999345221 - -10.193766867
29 C2 Val(2S) 1.095878227 - -0.429632734
30 C2 Ryd(3S) 0.000910778 - 0.643685138
31 C2 Ryd(4S) 0.000161935 - 0.668327601
32 C2 Ryd(5S) 0.000000545 - 23.117615877
33 C2 Val(2p) 1.220170097 - -0.264559606
34 C2 Ryd(4p) 0.000983142 - 0.396989890
35 C2 Ryd(3p) 0.000057660 - 0.139092426
36 C2 Ryd(5p) 0.000016051 - 2.999432049
37 C2 Val(2p) 1.096550560 - -0.264960662
38 C2 Ryd(4p) 0.002155432 - 0.469534921
39 C2 Ryd(3p) 0.000314666 - 0.136172320
40 C2 Ryd(5p) 0.000084143 - 2.975000378
41 C2 Val(2p) 1.190758112 - -0.267421301
42 C2 Ryd(4p) 0.001848903 - 0.443225132
43 C2 Ryd(3p) 0.000115429 - 0.160021601
44 C2 Ryd(5p) 0.000062789 - 3.059587078
45 C2 Ryd(3d) 0.000098751 - 1.334356621
46 C2 Ryd(4d) 0.000162321 - 2.605195337
47 C2 Ryd(3d) 0.001844143 - 1.600293277
48 C2 Ryd(4d) 0.000032590 - 2.932851555
49 C2 Ryd(3d) 0.001272253 - 1.684837985
50 C2 Ryd(4d) 0.000046165 - 2.985665603
51 C2 Ryd(3d) 0.001734764 - 1.669279040
52 C2 Ryd(4d) 0.000051020 - 2.988624765
53 C2 Ryd(3d) 0.000280279 - 1.364681815
54 C2 Ryd(4d) 0.000044648 - 2.630388869
55 H3 Val(1S) 0.745335996 - -0.105877338
56 H3 Ryd(2S) 0.000322513 - 0.759715541
57 H3 Ryd(3S) 0.000083508 - 1.733572343
58 H3 Ryd(2p) 0.000123280 - 1.788433942
59 H3 Ryd(2p) 0.000201313 - 2.380083545
60 H3 Ryd(2p) 0.000153793 - 2.223434599
61 H4 Val(1S) 0.778916086 - -0.125193386
62 H4 Ryd(2S) 0.000668807 - 0.528230288
63 H4 Ryd(3S) 0.000105787 - 1.990333238
64 H4 Ryd(2p) 0.000205661 - 2.384990616
65 H4 Ryd(2p) 0.000119193 - 1.951816114
66 H4 Ryd(2p) 0.000144939 - 2.102330835
67 H5 Val(1S) 0.778916086 - -0.125193386
68 H5 Ryd(2S) 0.000668807 - 0.528230288
69 H5 Ryd(3S) 0.000105787 - 1.990333238
70 H5 Ryd(2p) 0.000205661 - 2.384990616
71 H5 Ryd(2p) 0.000119193 - 1.951816114
72 H5 Ryd(2p) 0.000144939 - 2.102330835
73 N6 Cor(1S) 1.999286925 - -14.433974799
74 N6 Val(2S) 1.237279506 - -0.767952550
75 N6 Ryd(4S) 0.001498379 - 1.450425136
76 N6 Ryd(3S) 0.000165802 - 0.825289956
77 N6 Ryd(5S) 0.000002222 - 34.749641355
78 N6 Val(2p) 1.342741239 - -0.477429946
79 N6 Ryd(3p) 0.001462707 - 0.533057508
80 N6 Ryd(4p) 0.000288860 - 0.673266069
81 N6 Ryd(5p) 0.000012985 - 3.238383288
82 N6 Val(2p) 1.335842796 - -0.475943368
83 N6 Ryd(4p) 0.003239751 - 1.008473855
84 N6 Ryd(3p) 0.000407046 - 0.856494952
85 N6 Ryd(5p) 0.000072804 - 3.478101928
86 N6 Val(2p) 1.339731294 - -0.508177181
87 N6 Ryd(4p) 0.002314494 - 1.066952682
88 N6 Ryd(3p) 0.000373681 - 0.800331210
89 N6 Ryd(5p) 0.000088762 - 3.864650976
90 N6 Ryd(3d) 0.000099906 - 1.441120253
91 N6 Ryd(4d) 0.000071840 - 4.434164632
92 N6 Ryd(3d) 0.001269536 - 1.463345941
93 N6 Ryd(4d) 0.000025914 - 4.549556443
94 N6 Ryd(3d) 0.000568868 - 1.703558125
95 N6 Ryd(4d) 0.000381676 - 4.995609766
96 N6 Ryd(3d) 0.001346807 - 1.576079536
97 N6 Ryd(4d) 0.000073102 - 4.592217496
98 N6 Ryd(3d) 0.001738547 - 2.010718373
99 N6 Ryd(4d) 0.000242108 - 4.889393413
100 C7 Cor(1S) 1.999253419 - -10.268623699
101 C7 Val(2S) 1.027148973 - -0.437446830
102 C7 Ryd(4S) 0.001838628 - 0.848856371
103 C7 Ryd(3S) 0.000435879 - 0.774906204
104 C7 Ryd(5S) 0.000002742 - 22.821792731
105 C7 Val(2p) 1.215936495 - -0.297230275
106 C7 Ryd(4p) 0.001876144 - 0.493930403
107 C7 Ryd(3p) 0.000197337 - 0.423368702
108 C7 Ryd(5p) 0.000045885 - 2.722066523
109 C7 Val(2p) 0.876339368 - -0.266336503
110 C7 Ryd(4p) 0.002410237 - 0.627825080
111 C7 Ryd(3p) 0.000651000 - 0.624896560
112 C7 Ryd(5p) 0.000145404 - 2.590988785
113 C7 Val(2p) 1.045289754 - -0.292156603
114 C7 Ryd(4p) 0.002574186 - 0.447675058
115 C7 Ryd(3p) 0.000226291 - 0.421299911
116 C7 Ryd(5p) 0.000058878 - 2.685165204
117 C7 Ryd(3d) 0.000413871 - 1.382053055
118 C7 Ryd(4d) 0.000223563 - 2.528295557
119 C7 Ryd(3d) 0.001914785 - 1.569674871
120 C7 Ryd(4d) 0.000018077 - 2.994353269
121 C7 Ryd(3d) 0.001577789 - 1.722672603
122 C7 Ryd(4d) 0.000094889 - 3.224472948
123 C7 Ryd(3d) 0.001854996 - 1.669708667
124 C7 Ryd(4d) 0.000111962 - 3.159429591
125 C7 Ryd(3d) 0.000145174 - 1.509403298
126 C7 Ryd(4d) 0.000377246 - 2.848498567
127 C8 Cor(1S) 1.999345221 - -10.193766867
128 C8 Val(2S) 1.095878227 - -0.429632734
129 C8 Ryd(3S) 0.000910778 - 0.643685135
130 C8 Ryd(4S) 0.000161935 - 0.668327580
131 C8 Ryd(5S) 0.000000545 - 23.117615902
132 C8 Val(2p) 1.220170097 - -0.264559606
133 C8 Ryd(4p) 0.000983142 - 0.396989890
134 C8 Ryd(3p) 0.000057660 - 0.139092426
135 C8 Ryd(5p) 0.000016051 - 2.999432049
136 C8 Val(2p) 1.096550560 - -0.264960662
137 C8 Ryd(4p) 0.002155432 - 0.469534921
138 C8 Ryd(3p) 0.000314666 - 0.136172320
139 C8 Ryd(5p) 0.000084143 - 2.975000378
140 C8 Val(2p) 1.190758112 - -0.267421301
141 C8 Ryd(4p) 0.001848903 - 0.443225132
142 C8 Ryd(3p) 0.000115429 - 0.160021601
143 C8 Ryd(5p) 0.000062789 - 3.059587078
144 C8 Ryd(3d) 0.000098751 - 1.334356621
145 C8 Ryd(4d) 0.000162321 - 2.605195337
146 C8 Ryd(3d) 0.001844143 - 1.600293277
147 C8 Ryd(4d) 0.000032590 - 2.932851555
148 C8 Ryd(3d) 0.001272253 - 1.684837986
149 C8 Ryd(4d) 0.000046165 - 2.985665603
150 C8 Ryd(3d) 0.001734764 - 1.669279040
151 C8 Ryd(4d) 0.000051020 - 2.988624765
152 C8 Ryd(3d) 0.000280279 - 1.364681815
153 C8 Ryd(4d) 0.000044648 - 2.630388869
154 H9 Val(1S) 0.745335996 - -0.105877338
155 H9 Ryd(2S) 0.000322513 - 0.759715541
156 H9 Ryd(3S) 0.000083508 - 1.733572343
157 H9 Ryd(2p) 0.000123280 - 1.788433942
158 H9 Ryd(2p) 0.000201313 - 2.380083545
159 H9 Ryd(2p) 0.000153793 - 2.223434599
160 H10 Val(1S) 0.778916086 - -0.125193386
161 H10 Ryd(2S) 0.000668807 - 0.528230288
162 H10 Ryd(3S) 0.000105787 - 1.990333238
163 H10 Ryd(2p) 0.000205661 - 2.384990616
164 H10 Ryd(2p) 0.000119193 - 1.951816114
165 H10 Ryd(2p) 0.000144939 - 2.102330835
166 H11 Val(1S) 0.778916086 - -0.125193386
167 H11 Ryd(2S) 0.000668807 - 0.528230288
168 H11 Ryd(3S) 0.000105787 - 1.990333238
169 H11 Ryd(2p) 0.000205661 - 2.384990616
170 H11 Ryd(2p) 0.000119193 - 1.951816114
171 H11 Ryd(2p) 0.000144939 - 2.102330835
172 H12 Val(1S) 0.768215327 - -0.148004356
173 H12 Ryd(2S) 0.000889850 - 0.587051458
174 H12 Ryd(3S) 0.000096318 - 1.947845302
175 H12 Ryd(2p) 0.000221801 - 2.367333296
176 H12 Ryd(2p) 0.000109493 - 2.070582024
177 H12 Ryd(2p) 0.000225973 - 2.228570580
178 H13 Val(1S) 0.768215327 - -0.148004356
179 H13 Ryd(2S) 0.000889850 - 0.587051458
180 H13 Ryd(3S) 0.000096318 - 1.947845302
181 H13 Ryd(2p) 0.000221801 - 2.367333296
182 H13 Ryd(2p) 0.000109493 - 2.070582024
183 H13 Ryd(2p) 0.000225973 - 2.228570580
184 C14 Cor(1S) 1.999230904 - -10.306098016
185 C14 Val(2S) 1.021354132 - -0.443098627
186 C14 Ryd(4S) 0.002222225 - 0.627751218
187 C14 Ryd(3S) 0.000168820 - 0.625457721
188 C14 Ryd(5S) 0.000002354 - 22.216629915
189 C14 Val(2p) 0.712148474 - -0.345706583
190 C14 Ryd(4p) 0.001725002 - 0.377202175
191 C14 Ryd(3p) 0.000379745 - 0.295721346
192 C14 Ryd(5p) 0.000063974 - 2.268370647
193 C14 Val(2p) 1.203087195 - -0.298711074
194 C14 Ryd(4p) 0.004640879 - 0.910912061
195 C14 Ryd(3p) 0.000341040 - 0.581028866
196 C14 Ryd(5p) 0.000081878 - 2.630152120
197 C14 Val(2p) 0.936248924 - -0.255432626
198 C14 Ryd(3p) 0.003737061 - 0.574661212
199 C14 Ryd(4p) 0.000110678 - 0.596328026
200 C14 Ryd(5p) 0.000134055 - 2.453428431
201 C14 Ryd(3d) 0.000225719 - 1.202053688
202 C14 Ryd(4d) 0.000138218 - 2.282907644
203 C14 Ryd(3d) 0.001175427 - 1.582205634
204 C14 Ryd(4d) 0.000068527 - 2.463884991
205 C14 Ryd(3d) 0.001004607 - 2.045903131
206 C14 Ryd(4d) 0.000140620 - 2.716052634
207 C14 Ryd(3d) 0.001616834 - 1.671052544
208 C14 Ryd(4d) 0.000070829 - 2.616391648
209 C14 Ryd(3d) 0.002038628 - 2.050890533
210 C14 Ryd(4d) 0.000078562 - 2.894162738
211 H15 Val(1S) 0.775078043 - -0.181633065
212 H15 Ryd(2S) 0.000578744 - 0.799158525
213 H15 Ryd(3S) 0.000070036 - 1.659255587
214 H15 Ryd(2p) 0.000161397 - 1.612452881
215 H15 Ryd(2p) 0.000287074 - 2.565757149
216 H15 Ryd(2p) 0.000190799 - 2.372301006
217 H16 Val(1S) 0.775078043 - -0.181633065
218 H16 Ryd(2S) 0.000578744 - 0.799158525
219 H16 Ryd(3S) 0.000070036 - 1.659255587
220 H16 Ryd(2p) 0.000161397 - 1.612452881
221 H16 Ryd(2p) 0.000287074 - 2.565757149
222 H16 Ryd(2p) 0.000190799 - 2.372301006
223 H17 Val(1S) 0.768215327 - -0.148004356
224 H17 Ryd(2S) 0.000889850 - 0.587051458
225 H17 Ryd(3S) 0.000096318 - 1.947845302
226 H17 Ryd(2p) 0.000221801 - 2.367333296
227 H17 Ryd(2p) 0.000109493 - 2.070582024
228 H17 Ryd(2p) 0.000225973 - 2.228570580
229 H18 Val(1S) 0.768215327 - -0.148004356
230 H18 Ryd(2S) 0.000889850 - 0.587051458
231 H18 Ryd(3S) 0.000096318 - 1.947845302
232 H18 Ryd(2p) 0.000221801 - 2.367333296
233 H18 Ryd(2p) 0.000109493 - 2.070582024
234 H18 Ryd(2p) 0.000225973 - 2.228570580

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(31.94%)p2.13(67.99%)d0.00(0.08%) 1.043994993 - -0.324842067
2 BD(1)C2(C1) 2s(28.33%)p2.53(71.54%)d0.00(0.13%) 0.951211436 - -0.281528024
3 BD(1)C1(N6) 1s(21.04%)p3.74(78.77%)d0.01(0.20%) 0.703002435 - -0.267062070
4 BD(1)N6(C1) 6s(31.04%)p2.22(68.90%)d0.00(0.06%) 1.323036695 - -0.578970642
5 BD(1)C1(H17) 1s(23.58%)p3.24(76.29%)d0.01(0.13%) 1.212971072 - -0.339137721
6 BD(1)H17(C1) 17s(99.96%)p0.00(0.04%) 0.768510084 - -0.145925073
7 BD(1)C1(H18) 1s(23.58%)p3.24(76.29%)d0.01(0.13%) 1.212971072 - -0.339137721
8 BD(1)H18(C1) 18s(99.96%)p0.00(0.04%) 0.768510084 - -0.145925073
9 BD(1)C2(H3) 2s(23.45%)p3.26(76.46%)d0.00(0.09%) 1.232808875 - -0.306315733
10 BD(1)H3(C2) 3s(99.97%)p0.00(0.03%) 0.745535763 - -0.104675547
11 BD(1)C2(H4) 2s(24.12%)p3.14(75.77%)d0.00(0.11%) 1.213875411 - -0.311550729
12 BD(1)H4(C2) 4s(99.97%)p0.00(0.03%) 0.779128485 - -0.123651600
13 BD(1)C2(H5) 2s(24.12%)p3.14(75.77%)d0.00(0.11%) 1.213875411 - -0.311550729
14 BD(1)H5(C2) 5s(99.97%)p0.00(0.03%) 0.779128485 - -0.123651600
15 BD(1)N6(C7) 6s(31.04%)p2.22(68.90%)d0.00(0.06%) 1.323036695 - -0.578970642
16 BD(1)C7(N6) 7s(21.04%)p3.74(78.77%)d0.01(0.20%) 0.703002435 - -0.267062070
17 BD(1)N6(C14) 6s(37.83%)p1.64(62.05%)d0.00(0.12%) 1.271992130 - -0.591440897
18 BD(1)C14(N6) 14s(33.32%)p1.99(66.45%)d0.01(0.23%) 0.736509338 - -0.185119838
19 BD(2)N6(C14) 6s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.343923484 - -0.476480818
20 BD(2)C14(N6) 14s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.713802701 - -0.343715310
21 BD(1)C7(C8) 7s(31.94%)p2.13(67.99%)d0.00(0.08%) 1.043994993 - -0.324842067
22 BD(1)C8(C7) 8s(28.33%)p2.53(71.54%)d0.00(0.13%) 0.951211436 - -0.281528024
23 BD(1)C7(H12) 7s(23.58%)p3.24(76.29%)d0.01(0.13%) 1.212971072 - -0.339137721
24 BD(1)H12(C7) 12s(99.96%)p0.00(0.04%) 0.768510084 - -0.145925073
25 BD(1)C7(H13) 7s(23.58%)p3.24(76.29%)d0.01(0.13%) 1.212971072 - -0.339137721
26 BD(1)H13(C7) 13s(99.96%)p0.00(0.04%) 0.768510084 - -0.145925073
27 BD(1)C8(H9) 8s(23.45%)p3.26(76.46%)d0.00(0.09%) 1.232808875 - -0.306315733
28 BD(1)H9(C8) 9s(99.97%)p0.00(0.03%) 0.745535763 - -0.104675547
29 BD(1)C8(H10) 8s(24.12%)p3.14(75.77%)d0.00(0.11%) 1.213875411 - -0.311550729
30 BD(1)H10(C8) 10s(99.97%)p0.00(0.03%) 0.779128485 - -0.123651600
31 BD(1)C8(H11) 8s(24.12%)p3.14(75.77%)d0.00(0.11%) 1.213875411 - -0.311550729
32 BD(1)H11(C8) 11s(99.97%)p0.00(0.03%) 0.779128485 - -0.123651600
33 BD(1)C14(H15) 14s(33.36%)p1.99(66.53%)d0.00(0.11%) 1.216983413 - -0.386864731
34 BD(1)H15(C14) 15s(99.96%)p0.00(0.04%) 0.775394859 - -0.178810973
35 BD(1)C14(H16) 14s(33.36%)p1.99(66.53%)d0.00(0.11%) 1.216983413 - -0.386864731
36 BD(1)H16(C14) 16s(99.96%)p0.00(0.04%) 0.775394859 - -0.178810973
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999247327 - -10.268716925
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999342791 - -10.193644765
39 CR(1)N6 s(100.00%) 1.999288065 - -14.434212379
40 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999247327 - -10.268716925
41 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999342791 - -10.193644765
42 CR(1)C14 s(100.00%)p0.00(0.00%) 1.999232602 - -10.306603150
43 RY*(1)C1 s(0.11%)p99.99(90.80%)d82.23(9.09%) 0.003375924 - 0.943681092
44 RY*(2)C1 s(0.00%)p1.00(83.01%)d0.20(16.99%) 0.002064299 - 0.663202881
45 RY*(3)C1 s(48.61%)p0.64(30.93%)d0.42(20.46%) 0.001206585 - 1.027615474
46 RY*(4)C1 s(13.69%)p4.34(59.42%)d1.96(26.89%) 0.000683384 - 1.559566508
47 RY*(5)C1 s(17.98%)p3.75(67.49%)d0.81(14.53%) 0.000644470 - 0.709499581
48 RY*(6)C1 s(42.63%)p1.06(45.40%)d0.28(11.97%) 0.000311392 - 1.361794054
49 RY*(7)C1 s(0.00%)p1.00(2.43%)d40.20(97.57%) 0.000243676 - 3.147869634
50 RY*(8)C1 s(0.00%)p1.00(29.65%)d2.37(70.35%) 0.000177670 - 0.645579134
51 RY*(9)C1 s(7.52%)p7.47(56.18%)d4.83(36.30%) 0.000119979 - 1.475138941
52 RY*(10)C1 s(3.02%)p9.73(29.41%)d22.35(67.56%) 0.000076211 - 1.555757102
53 RY*(11)C1 s(39.42%)p0.42(16.71%)d1.11(43.86%) 0.000038538 - 1.274751885
54 RY*(12)C1 s(8.43%)p0.68(5.75%)d10.18(85.82%) 0.000021669 - 2.935163015
55 RY*(13)C1 s(0.00%)p1.00(69.02%)d0.45(30.98%) 0.000000616 - 0.573237647
56 RY*(14)C1 s(1.45%)p56.78(82.32%)d11.20(16.23%) 0.000000442 - 1.320597505
57 RY*(15)C1 s(0.00%)p1.00(16.32%)d5.13(83.68%) 0.000001616 - 1.402462214
58 RY*(16)C1 s(0.00%)p1.00(0.84%)d99.99(99.16%) 0.000000473 - 2.882615443
59 RY*(17)C1 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.000000802 - 2.796752138
60 RY*(18)C1 s(98.17%)p0.01(0.61%)d0.01(1.22%) 0.000000333 - 22.364714424
61 RY*(19)C1 s(6.10%)p4.70(28.69%)d10.69(65.21%) 0.000003729 - 1.047108051
62 RY*(20)C1 s(1.96%)p4.76(9.31%)d45.36(88.74%) 0.000000661 - 3.134117967
63 RY*(21)C1 s(0.70%)p4.15(2.90%)d99.99(96.40%) 0.000000516 - 2.797867778
64 RY*(22)C1 s(10.08%)p7.40(74.60%)d1.52(15.32%) 0.000003086 - 2.449344079
65 RY*(1)C2 s(8.10%)p10.98(88.90%)d0.37(3.00%) 0.001533567 - 0.765057615
66 RY*(2)C2 s(0.00%)p1.00(85.72%)d0.17(14.28%) 0.001139161 - 0.777502954
67 RY*(3)C2 s(24.78%)p2.80(69.29%)d0.24(5.93%) 0.000616249 - 1.203112807
68 RY*(4)C2 s(37.82%)p1.11(42.08%)d0.53(20.10%) 0.000221391 - 0.915154104
69 RY*(5)C2 s(3.92%)p16.38(64.21%)d8.13(31.87%) 0.000149917 - 0.532289813
70 RY*(6)C2 s(0.00%)p1.00(14.05%)d6.12(85.95%) 0.000086350 - 0.681351576
71 RY*(7)C2 s(3.07%)p8.32(25.57%)d23.21(71.36%) 0.000053413 - 1.648228832
72 RY*(8)C2 s(2.65%)p21.28(56.49%)d15.39(40.86%) 0.000025799 - 2.087753564
73 RY*(9)C2 s(19.78%)p3.13(61.88%)d0.93(18.34%) 0.000008663 - 1.196059009
74 RY*(10)C2 s(60.73%)p0.33(20.16%)d0.31(19.12%) 0.000003419 - 0.673559611
75 RY*(11)C2 s(0.00%)p1.00(82.12%)d0.22(17.88%) 0.000003610 - 0.338144482
76 RY*(12)C2 s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.000001574 - 3.013808132
77 RY*(13)C2 s(99.57%)p0.00(0.24%)d0.00(0.19%) 0.000000126 - 23.047421125
78 RY*(14)C2 s(0.00%)p1.00(10.14%)d8.87(89.86%) 0.000000621 - 2.892081059
79 RY*(15)C2 s(0.00%)p1.00(4.77%)d19.97(95.23%) 0.000002772 - 1.541874876
80 RY*(16)C2 s(0.00%)p1.00(3.45%)d27.98(96.55%) 0.000002929 - 2.760244602
81 RY*(17)C2 s(9.67%)p4.54(43.89%)d4.80(46.44%) 0.000008082 - 1.081662714
82 RY*(18)C2 s(0.85%)p21.80(18.60%)d94.45(80.55%) 0.000001184 - 2.989188018
83 RY*(19)C2 s(26.92%)p2.69(72.54%)d0.02(0.54%) 0.000002485 - 1.688785775
84 RY*(20)C2 s(1.55%)p13.96(21.65%)d49.54(76.80%) 0.000002047 - 3.191201865
85 RY*(21)C2 s(0.15%)p52.92(7.89%)d99.99(91.96%) 0.000002162 - 1.331957829
86 RY*(22)C2 s(0.40%)p17.31(6.93%)d99.99(92.67%) 0.000001182 - 2.632667726
87 RY*(1)H3 s(85.37%)p0.17(14.63%) 0.000370340 - 0.974711575
88 RY*(2)H3 s(0.00%)p1.00(100.00%) 0.000123280 - 1.788433942
89 RY*(3)H3 s(42.92%)p1.33(57.08%) 0.000113241 - 1.854730179
90 RY*(4)H3 s(61.26%)p0.63(38.74%) 0.000065347 - 1.960373684
91 RY*(5)H3 s(10.47%)p8.55(89.53%) 0.000012433 - 2.305788801
92 RY*(1)H4 s(97.15%)p0.03(2.85%) 0.000688030 - 0.619569529
93 RY*(2)H4 s(54.69%)p0.83(45.31%) 0.000144683 - 1.904646004
94 RY*(3)H4 s(0.74%)p99.99(99.26%) 0.000107752 - 1.887865122
95 RY*(4)H4 s(44.84%)p1.23(55.16%) 0.000058380 - 1.972211254
96 RY*(5)H4 s(2.60%)p37.43(97.40%) 0.000033144 - 2.571867397
97 RY*(1)H5 s(97.15%)p0.03(2.85%) 0.000688030 - 0.619569529
98 RY*(2)H5 s(54.69%)p0.83(45.31%) 0.000144683 - 1.904646004
99 RY*(3)H5 s(0.74%)p99.99(99.26%) 0.000107752 - 1.887865122
100 RY*(4)H5 s(44.84%)p1.23(55.16%) 0.000058380 - 1.972211254
101 RY*(5)H5 s(2.60%)p37.43(97.40%) 0.000033144 - 2.571867397
102 RY*(1)N6 s(0.00%)p1.00(91.62%)d0.09(8.38%) 0.002987827 - 1.332436707
103 RY*(2)N6 s(16.54%)p4.90(81.06%)d0.15(2.40%) 0.001926691 - 1.245601637
104 RY*(3)N6 s(0.00%)p1.00(74.57%)d0.34(25.43%) 0.001824055 - 0.935341359
105 RY*(4)N6 s(35.77%)p1.05(37.52%)d0.75(26.71%) 0.000786465 - 2.290223492
106 RY*(5)N6 s(33.50%)p0.54(18.17%)d1.44(48.33%) 0.000628724 - 1.493974944
107 RY*(6)N6 s(0.00%)p1.00(68.64%)d0.46(31.36%) 0.000342111 - 1.830668828
108 RY*(7)N6 s(15.99%)p0.30(4.87%)d4.95(79.14%) 0.000214353 - 1.817142079
109 RY*(8)N6 s(0.00%)p1.00(37.50%)d1.67(62.50%) 0.000202581 - 2.971159538
110 RY*(9)N6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000154854 - 3.623769189
111 RY*(10)N6 s(0.00%)p1.00(25.97%)d2.85(74.03%) 0.000103769 - 2.697554942
112 RY*(11)N6 s(68.40%)p0.16(10.76%)d0.30(20.84%) 0.000065753 - 1.322295521
113 RY*(12)N6 s(0.00%)p1.00(65.22%)d0.53(34.78%) 0.000053703 - 0.739027328
114 RY*(13)N6 s(19.77%)p2.13(42.02%)d1.93(38.22%) 0.000010049 - 1.262378430
115 RY*(14)N6 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000016891 - 2.251515696
116 RY*(15)N6 s(9.45%)p1.37(12.99%)d8.20(77.56%) 0.000015981 - 4.158630763
117 RY*(16)N6 s(0.00%)p1.00(7.39%)d12.53(92.61%) -0.000000000 - 4.416819016
118 RY*(17)N6 s(0.00%)p1.00(76.29%)d0.31(23.71%) 0.000009132 - 3.212447657
119 RY*(18)N6 s(1.14%)p79.73(90.99%)d6.90(7.87%) 0.000006526 - 3.182454248
120 RY*(19)N6 s(0.00%)p1.00(98.19%)d0.02(1.81%) -0.000000000 - 3.467212255
121 RY*(20)N6 s(0.48%)p3.43(1.65%)d99.99(97.86%) 0.000000924 - 4.754665793
122 RY*(21)N6 s(99.05%)p0.00(0.09%)d0.01(0.86%) 0.000000101 - 34.293850840
123 RY*(22)N6 s(0.00%)p1.00(54.71%)d0.83(45.29%) -0.000000000 - 0.898260165
124 RY*(1)C7 s(0.11%)p99.99(90.80%)d82.23(9.09%) 0.003375924 - 0.943681092
125 RY*(2)C7 s(0.00%)p1.00(83.01%)d0.20(16.99%) 0.002064299 - 0.663202881
126 RY*(3)C7 s(48.61%)p0.64(30.93%)d0.42(20.46%) 0.001206585 - 1.027615473
127 RY*(4)C7 s(13.69%)p4.34(59.42%)d1.96(26.89%) 0.000683384 - 1.559566523
128 RY*(5)C7 s(17.98%)p3.75(67.49%)d0.81(14.53%) 0.000644470 - 0.709499568
129 RY*(6)C7 s(42.63%)p1.06(45.40%)d0.28(11.97%) 0.000311392 - 1.361794036
130 RY*(7)C7 s(0.00%)p1.00(2.43%)d40.20(97.57%) 0.000243676 - 3.147869634
131 RY*(8)C7 s(0.00%)p1.00(29.65%)d2.37(70.35%) 0.000177670 - 0.645579134
132 RY*(9)C7 s(7.52%)p7.47(56.18%)d4.83(36.30%) 0.000119979 - 1.475138942
133 RY*(10)C7 s(3.02%)p9.73(29.41%)d22.35(67.56%) 0.000076211 - 1.555757097
134 RY*(11)C7 s(39.42%)p0.42(16.71%)d1.11(43.86%) 0.000038538 - 1.274751876
135 RY*(12)C7 s(8.43%)p0.68(5.75%)d10.18(85.82%) 0.000021669 - 2.935163017
136 RY*(13)C7 s(0.00%)p1.00(69.02%)d0.45(30.98%) 0.000000616 - 0.573237646
137 RY*(14)C7 s(1.45%)p56.78(82.32%)d11.20(16.23%) 0.000000442 - 1.320597504
138 RY*(15)C7 s(0.00%)p1.00(16.32%)d5.13(83.68%) 0.000001616 - 1.402462214
139 RY*(16)C7 s(0.00%)p1.00(0.84%)d99.99(99.16%) 0.000000473 - 2.882615443
140 RY*(17)C7 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.000000802 - 2.796752139
141 RY*(18)C7 s(98.17%)p0.01(0.61%)d0.01(1.22%) 0.000000333 - 22.364714452
142 RY*(19)C7 s(6.10%)p4.70(28.69%)d10.69(65.21%) 0.000003729 - 1.047108046
143 RY*(20)C7 s(1.96%)p4.76(9.31%)d45.36(88.74%) 0.000000661 - 3.134117959
144 RY*(21)C7 s(0.70%)p4.15(2.90%)d99.99(96.40%) 0.000000516 - 2.797867778
145 RY*(22)C7 s(10.08%)p7.40(74.60%)d1.52(15.32%) 0.000003086 - 2.449344095
146 RY*(1)C8 s(8.10%)p10.98(88.90%)d0.37(3.00%) 0.001533567 - 0.765057615
147 RY*(2)C8 s(0.00%)p1.00(85.72%)d0.17(14.28%) 0.001139161 - 0.777502954
148 RY*(3)C8 s(24.78%)p2.80(69.29%)d0.24(5.93%) 0.000616249 - 1.203112796
149 RY*(4)C8 s(37.82%)p1.11(42.08%)d0.53(20.10%) 0.000221391 - 0.915154075
150 RY*(5)C8 s(3.92%)p16.38(64.21%)d8.13(31.87%) 0.000149917 - 0.532289822
151 RY*(6)C8 s(0.00%)p1.00(14.05%)d6.12(85.95%) 0.000086350 - 0.681351576
152 RY*(7)C8 s(3.07%)p8.32(25.57%)d23.21(71.36%) 0.000053413 - 1.648228837
153 RY*(8)C8 s(2.65%)p21.28(56.49%)d15.39(40.86%) 0.000025799 - 2.087753601
154 RY*(9)C8 s(19.78%)p3.13(61.88%)d0.93(18.34%) 0.000008663 - 1.196059030
155 RY*(10)C8 s(60.73%)p0.33(20.16%)d0.31(19.12%) 0.000003419 - 0.673559638
156 RY*(11)C8 s(0.00%)p1.00(82.12%)d0.22(17.88%) 0.000003610 - 0.338144482
157 RY*(12)C8 s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.000001574 - 3.013808133
158 RY*(13)C8 s(99.57%)p0.00(0.24%)d0.00(0.19%) 0.000000126 - 23.047421123
159 RY*(14)C8 s(0.00%)p1.00(10.14%)d8.87(89.86%) 0.000000621 - 2.892081059
160 RY*(15)C8 s(0.00%)p1.00(4.77%)d19.97(95.23%) 0.000002772 - 1.541874876
161 RY*(16)C8 s(0.00%)p1.00(3.45%)d27.98(96.55%) 0.000002929 - 2.760244602
162 RY*(17)C8 s(9.67%)p4.54(43.89%)d4.80(46.44%) 0.000008082 - 1.081662703
163 RY*(18)C8 s(0.85%)p21.80(18.60%)d94.45(80.55%) 0.000001184 - 2.989188022
164 RY*(19)C8 s(26.92%)p2.69(72.54%)d0.02(0.54%) 0.000002485 - 1.688785716
165 RY*(20)C8 s(1.55%)p13.96(21.65%)d49.54(76.80%) 0.000002047 - 3.191201870
166 RY*(21)C8 s(0.15%)p52.92(7.89%)d99.99(91.96%) 0.000002162 - 1.331957836
167 RY*(22)C8 s(0.40%)p17.31(6.93%)d99.99(92.67%) 0.000001182 - 2.632667724
168 RY*(1)H9 s(85.37%)p0.17(14.63%) 0.000370340 - 0.974711575
169 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000123280 - 1.788433942
170 RY*(3)H9 s(42.92%)p1.33(57.08%) 0.000113241 - 1.854730179
171 RY*(4)H9 s(61.26%)p0.63(38.74%) 0.000065347 - 1.960373683
172 RY*(5)H9 s(10.47%)p8.55(89.53%) 0.000012433 - 2.305788801
173 RY*(1)H10 s(97.15%)p0.03(2.85%) 0.000688030 - 0.619569528
174 RY*(2)H10 s(54.69%)p0.83(45.31%) 0.000144683 - 1.904646004
175 RY*(3)H10 s(0.74%)p99.99(99.26%) 0.000107752 - 1.887865122
176 RY*(4)H10 s(44.84%)p1.23(55.16%) 0.000058380 - 1.972211254
177 RY*(5)H10 s(2.60%)p37.43(97.40%) 0.000033144 - 2.571867397
178 RY*(1)H11 s(97.15%)p0.03(2.85%) 0.000688030 - 0.619569528
179 RY*(2)H11 s(54.69%)p0.83(45.31%) 0.000144683 - 1.904646004
180 RY*(3)H11 s(0.74%)p99.99(99.26%) 0.000107752 - 1.887865122
181 RY*(4)H11 s(44.84%)p1.23(55.16%) 0.000058380 - 1.972211254
182 RY*(5)H11 s(2.60%)p37.43(97.40%) 0.000033144 - 2.571867397
183 RY*(1)H12 s(94.46%)p0.06(5.54%) 0.000940365 - 0.681739667
184 RY*(2)H12 s(47.27%)p1.12(52.73%) 0.000154364 - 1.888240560
185 RY*(3)H12 s(20.01%)p4.00(79.99%) 0.000076799 - 2.108630474
186 RY*(4)H12 s(2.81%)p34.57(97.19%) 0.000047642 - 2.455766551
187 RY*(5)H12 s(35.49%)p1.82(64.51%) 0.000029507 - 2.064926126
188 RY*(1)H13 s(94.46%)p0.06(5.54%) 0.000940365 - 0.681739667
189 RY*(2)H13 s(47.27%)p1.12(52.73%) 0.000154364 - 1.888240560
190 RY*(3)H13 s(20.01%)p4.00(79.99%) 0.000076799 - 2.108630474
191 RY*(4)H13 s(2.81%)p34.57(97.19%) 0.000047642 - 2.455766551
192 RY*(5)H13 s(35.49%)p1.82(64.51%) 0.000029507 - 2.064926126
193 RY*(1)C14 s(0.00%)p1.00(93.28%)d0.07(6.72%) 0.003962075 - 1.027849378
194 RY*(2)C14 s(39.40%)p1.42(56.08%)d0.11(4.52%) 0.001673298 - 1.140836899
195 RY*(3)C14 s(0.00%)p1.00(96.10%)d0.04(3.90%) 0.001604954 - 0.361117713
196 RY*(4)C14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000362846 - 0.486331548
197 RY*(5)C14 s(0.00%)p1.00(92.60%)d0.08(7.40%) 0.000268657 - 0.420849352
198 RY*(6)C14 s(54.07%)p0.40(21.47%)d0.45(24.46%) 0.000248057 - 0.517237323
199 RY*(7)C14 s(26.54%)p1.99(52.93%)d0.77(20.53%) 0.000145094 - 1.080687094
200 RY*(8)C14 s(0.00%)p1.00(83.72%)d0.19(16.28%) 0.000153494 - 0.215968192
201 RY*(9)C14 s(0.00%)p1.00(4.79%)d19.88(95.21%) 0.000144804 - 1.551274363
202 RY*(10)C14 s(10.52%)p2.04(21.44%)d6.46(68.04%) 0.000080985 - 2.193834997
203 RY*(11)C14 s(0.00%)p1.00(21.05%)d3.75(78.95%) 0.000041425 - 3.012296455
204 RY*(12)C14 s(19.85%)p0.93(18.47%)d3.11(61.68%) 0.000013604 - 2.431771901
205 RY*(13)C14 s(11.48%)p4.69(53.81%)d3.02(34.71%) 0.000020524 - 1.099690823
206 RY*(14)C14 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000001092 - 2.998629784
207 RY*(15)C14 s(0.00%)p1.00(10.59%)d8.44(89.41%) -0.000000000 - 1.433327812
208 RY*(16)C14 s(0.00%)p1.00(9.75%)d9.26(90.25%) -0.000000000 - 2.441807118
209 RY*(17)C14 s(97.67%)p0.00(0.06%)d0.02(2.27%) 0.000000885 - 21.026309058
210 RY*(18)C14 s(30.80%)p1.63(50.08%)d0.62(19.11%) 0.000000139 - 1.127762817
211 RY*(19)C14 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 2.533172687
212 RY*(20)C14 s(7.91%)p1.28(10.11%)d10.37(81.98%) 0.000000259 - 2.936752000
213 RY*(21)C14 s(0.00%)p1.00(88.34%)d0.13(11.66%) 0.000001601 - 2.873190129
214 RY*(22)C14 s(1.71%)p9.33(15.96%)d48.10(82.32%) 0.000000053 - 2.732572320
215 RY*(1)H15 s(91.63%)p0.09(8.37%) 0.000626959 - 0.948929880
216 RY*(2)H15 s(0.00%)p1.00(100.00%) 0.000161397 - 1.612452881
217 RY*(3)H15 s(51.30%)p0.95(48.70%) 0.000128849 - 2.088244856
218 RY*(4)H15 s(13.52%)p6.40(86.48%) 0.000031497 - 2.304922952
219 RY*(5)H15 s(43.59%)p1.29(56.41%) 0.000022532 - 2.051552487
220 RY*(1)H16 s(91.63%)p0.09(8.37%) 0.000626959 - 0.948929880
221 RY*(2)H16 s(0.00%)p1.00(100.00%) 0.000161397 - 1.612452881
222 RY*(3)H16 s(51.30%)p0.95(48.70%) 0.000128849 - 2.088244856
223 RY*(4)H16 s(13.52%)p6.40(86.48%) 0.000031497 - 2.304922952
224 RY*(5)H16 s(43.59%)p1.29(56.41%) 0.000022532 - 2.051552487
225 RY*(1)H17 s(94.46%)p0.06(5.54%) 0.000940365 - 0.681739667
226 RY*(2)H17 s(47.27%)p1.12(52.73%) 0.000154364 - 1.888240560
227 RY*(3)H17 s(20.01%)p4.00(79.99%) 0.000076799 - 2.108630474
228 RY*(4)H17 s(2.81%)p34.57(97.19%) 0.000047642 - 2.455766550
229 RY*(5)H17 s(35.49%)p1.82(64.51%) 0.000029507 - 2.064926126
230 RY*(1)H18 s(94.46%)p0.06(5.54%) 0.000940365 - 0.681739668
231 RY*(2)H18 s(47.27%)p1.12(52.73%) 0.000154364 - 1.888240560
232 RY*(3)H18 s(20.01%)p4.00(79.99%) 0.000076799 - 2.108630474
233 RY*(4)H18 s(2.81%)p34.57(97.19%) 0.000047642 - 2.455766552
234 RY*(5)H18 s(35.49%)p1.82(64.51%) 0.000029507 - 2.064926124

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 164, 165 1.990691163 - -0.814568446
2 BD(1)C1-N6 166, 167 1.982988621 - -0.935547963
3 BD(1)C1-H17 168, 169 1.966333889 - -0.694581815
4 BD(1)C1-H18 170, 171 1.966333890 - -0.694581815
5 BD(1)C2-H3 172, 173 1.974177546 - -0.659423416
6 BD(1)C2-H4 174, 175 1.985811006 - -0.670093493
7 BD(1)C2-H5 176, 177 1.985811006 - -0.670093493
8 BD(1)N6-C7 178, 179 1.982988620 - -0.935547962
9 BD(1)N6-C14 180, 181 1.992001046 - -1.143906744
10 BD(2)N6-C14 182, 183 1.977034366 - -0.589638175
11 BD(1)C7-C8 184, 185 1.990691163 - -0.814568446
12 BD(1)C7-H12 186, 187 1.966333889 - -0.694581815
13 BD(1)C7-H13 188, 189 1.966333890 - -0.694581815
14 BD(1)C8-H9 190, 191 1.974177546 - -0.659423416
15 BD(1)C8-H10 192, 193 1.985811006 - -0.670093493
16 BD(1)C8-H11 194, 195 1.985811006 - -0.670093493
17 BD(1)C14-H15 196, 197 1.983039856 - -0.764682393
18 BD(1)C14-H16 198, 199 1.983039857 - -0.764682393
19 CR(1)C1 200 1.999247327 - -10.268716925
20 CR(1)C2 201 1.999342791 - -10.193644765
21 CR(1)N6 202 1.999288065 - -14.434212379
22 CR(1)C7 203 1.999247327 - -10.268716925
23 CR(1)C8 204 1.999342791 - -10.193644765
24 CR(1)C14 205 1.999232602 - -10.306603150
25 RY*(1)C1 206 0.003375924 - 0.943681092
26 RY*(2)C1 207 0.002064299 - 0.663202881
27 RY*(3)C1 208 0.001206585 - 1.027615474
28 RY*(4)C1 209 0.000683384 - 1.559566508
29 RY*(5)C1 210 0.000644470 - 0.709499581
30 RY*(6)C1 211 0.000311392 - 1.361794054
31 RY*(7)C1 212 0.000243676 - 3.147869634
32 RY*(8)C1 213 0.000177670 - 0.645579134
33 RY*(9)C1 214 0.000119979 - 1.475138941
34 RY*(10)C1 215 0.000076211 - 1.555757102
35 RY*(11)C1 216 0.000038538 - 1.274751885
36 RY*(12)C1 217 0.000021669 - 2.935163015
37 RY*(13)C1 218 0.000000616 - 0.573237647
38 RY*(14)C1 219 0.000000442 - 1.320597505
39 RY*(15)C1 220 0.000001616 - 1.402462214
40 RY*(16)C1 221 0.000000473 - 2.882615443
41 RY*(17)C1 222 0.000000802 - 2.796752138
42 RY*(18)C1 223 0.000000333 - 22.364714424
43 RY*(19)C1 224 0.000003729 - 1.047108051
44 RY*(20)C1 225 0.000000661 - 3.134117967
45 RY*(21)C1 226 0.000000516 - 2.797867778
46 RY*(22)C1 227 0.000003086 - 2.449344079
47 RY*(1)C2 228 0.001533567 - 0.765057615
48 RY*(2)C2 229 0.001139161 - 0.777502954
49 RY*(3)C2 230 0.000616249 - 1.203112807
50 RY*(4)C2 231 0.000221391 - 0.915154104
51 RY*(5)C2 232 0.000149917 - 0.532289813
52 RY*(6)C2 233 0.000086350 - 0.681351576
53 RY*(7)C2 234 0.000053413 - 1.648228832
54 RY*(8)C2 235 0.000025799 - 2.087753564
55 RY*(9)C2 236 0.000008663 - 1.196059009
56 RY*(10)C2 237 0.000003419 - 0.673559611
57 RY*(11)C2 238 0.000003610 - 0.338144482
58 RY*(12)C2 239 0.000001574 - 3.013808132
59 RY*(13)C2 240 0.000000126 - 23.047421125
60 RY*(14)C2 241 0.000000621 - 2.892081059
61 RY*(15)C2 242 0.000002772 - 1.541874876
62 RY*(16)C2 243 0.000002929 - 2.760244602
63 RY*(17)C2 244 0.000008082 - 1.081662714
64 RY*(18)C2 245 0.000001184 - 2.989188018
65 RY*(19)C2 246 0.000002485 - 1.688785775
66 RY*(20)C2 247 0.000002047 - 3.191201865
67 RY*(21)C2 248 0.000002162 - 1.331957829
68 RY*(22)C2 249 0.000001182 - 2.632667726
69 RY*(1)H3 250 0.000370340 - 0.974711575
70 RY*(2)H3 251 0.000123280 - 1.788433942
71 RY*(3)H3 252 0.000113241 - 1.854730179
72 RY*(4)H3 253 0.000065347 - 1.960373684
73 RY*(5)H3 254 0.000012433 - 2.305788801
74 RY*(1)H4 255 0.000688030 - 0.619569529
75 RY*(2)H4 256 0.000144683 - 1.904646004
76 RY*(3)H4 257 0.000107752 - 1.887865122
77 RY*(4)H4 258 0.000058380 - 1.972211254
78 RY*(5)H4 259 0.000033144 - 2.571867397
79 RY*(1)H5 260 0.000688030 - 0.619569529
80 RY*(2)H5 261 0.000144683 - 1.904646004
81 RY*(3)H5 262 0.000107752 - 1.887865122
82 RY*(4)H5 263 0.000058380 - 1.972211254
83 RY*(5)H5 264 0.000033144 - 2.571867397
84 RY*(1)N6 265 0.002987827 - 1.332436707
85 RY*(2)N6 266 0.001926691 - 1.245601637
86 RY*(3)N6 267 0.001824055 - 0.935341359
87 RY*(4)N6 268 0.000786465 - 2.290223492
88 RY*(5)N6 269 0.000628724 - 1.493974944
89 RY*(6)N6 270 0.000342111 - 1.830668828
90 RY*(7)N6 271 0.000214353 - 1.817142079
91 RY*(8)N6 272 0.000202581 - 2.971159538
92 RY*(9)N6 273 0.000154854 - 3.623769189
93 RY*(10)N6 274 0.000103769 - 2.697554942
94 RY*(11)N6 275 0.000065753 - 1.322295521
95 RY*(12)N6 276 0.000053703 - 0.739027328
96 RY*(13)N6 277 0.000010049 - 1.262378430
97 RY*(14)N6 278 0.000016891 - 2.251515696
98 RY*(15)N6 279 0.000015981 - 4.158630763
99 RY*(16)N6 280 -0.000000000 - 4.416819016
100 RY*(17)N6 281 0.000009132 - 3.212447657
101 RY*(18)N6 282 0.000006526 - 3.182454248
102 RY*(19)N6 283 -0.000000000 - 3.467212255
103 RY*(20)N6 284 0.000000924 - 4.754665793
104 RY*(21)N6 285 0.000000101 - 34.293850840
105 RY*(22)N6 286 -0.000000000 - 0.898260165
106 RY*(1)C7 287 0.003375924 - 0.943681092
107 RY*(2)C7 288 0.002064299 - 0.663202881
108 RY*(3)C7 289 0.001206585 - 1.027615473
109 RY*(4)C7 290 0.000683384 - 1.559566523
110 RY*(5)C7 291 0.000644470 - 0.709499568
111 RY*(6)C7 292 0.000311392 - 1.361794036
112 RY*(7)C7 293 0.000243676 - 3.147869634
113 RY*(8)C7 294 0.000177670 - 0.645579134
114 RY*(9)C7 295 0.000119979 - 1.475138942
115 RY*(10)C7 296 0.000076211 - 1.555757097
116 RY*(11)C7 297 0.000038538 - 1.274751876
117 RY*(12)C7 298 0.000021669 - 2.935163017
118 RY*(13)C7 299 0.000000616 - 0.573237646
119 RY*(14)C7 300 0.000000442 - 1.320597504
120 RY*(15)C7 301 0.000001616 - 1.402462214
121 RY*(16)C7 302 0.000000473 - 2.882615443
122 RY*(17)C7 303 0.000000802 - 2.796752139
123 RY*(18)C7 304 0.000000333 - 22.364714452
124 RY*(19)C7 305 0.000003729 - 1.047108046
125 RY*(20)C7 306 0.000000661 - 3.134117959
126 RY*(21)C7 307 0.000000516 - 2.797867778
127 RY*(22)C7 308 0.000003086 - 2.449344095
128 RY*(1)C8 309 0.001533567 - 0.765057615
129 RY*(2)C8 310 0.001139161 - 0.777502954
130 RY*(3)C8 311 0.000616249 - 1.203112796
131 RY*(4)C8 312 0.000221391 - 0.915154075
132 RY*(5)C8 313 0.000149917 - 0.532289822
133 RY*(6)C8 314 0.000086350 - 0.681351576
134 RY*(7)C8 315 0.000053413 - 1.648228837
135 RY*(8)C8 316 0.000025799 - 2.087753601
136 RY*(9)C8 317 0.000008663 - 1.196059030
137 RY*(10)C8 318 0.000003419 - 0.673559638
138 RY*(11)C8 319 0.000003610 - 0.338144482
139 RY*(12)C8 320 0.000001574 - 3.013808133
140 RY*(13)C8 321 0.000000126 - 23.047421123
141 RY*(14)C8 322 0.000000621 - 2.892081059
142 RY*(15)C8 323 0.000002772 - 1.541874876
143 RY*(16)C8 324 0.000002929 - 2.760244602
144 RY*(17)C8 325 0.000008082 - 1.081662703
145 RY*(18)C8 326 0.000001184 - 2.989188022
146 RY*(19)C8 327 0.000002485 - 1.688785716
147 RY*(20)C8 328 0.000002047 - 3.191201870
148 RY*(21)C8 329 0.000002162 - 1.331957836
149 RY*(22)C8 330 0.000001182 - 2.632667724
150 RY*(1)H9 331 0.000370340 - 0.974711575
151 RY*(2)H9 332 0.000123280 - 1.788433942
152 RY*(3)H9 333 0.000113241 - 1.854730179
153 RY*(4)H9 334 0.000065347 - 1.960373683
154 RY*(5)H9 335 0.000012433 - 2.305788801
155 RY*(1)H10 336 0.000688030 - 0.619569528
156 RY*(2)H10 337 0.000144683 - 1.904646004
157 RY*(3)H10 338 0.000107752 - 1.887865122
158 RY*(4)H10 339 0.000058380 - 1.972211254
159 RY*(5)H10 340 0.000033144 - 2.571867397
160 RY*(1)H11 341 0.000688030 - 0.619569528
161 RY*(2)H11 342 0.000144683 - 1.904646004
162 RY*(3)H11 343 0.000107752 - 1.887865122
163 RY*(4)H11 344 0.000058380 - 1.972211254
164 RY*(5)H11 345 0.000033144 - 2.571867397
165 RY*(1)H12 346 0.000940365 - 0.681739667
166 RY*(2)H12 347 0.000154364 - 1.888240560
167 RY*(3)H12 348 0.000076799 - 2.108630474
168 RY*(4)H12 349 0.000047642 - 2.455766551
169 RY*(5)H12 350 0.000029507 - 2.064926126
170 RY*(1)H13 351 0.000940365 - 0.681739667
171 RY*(2)H13 352 0.000154364 - 1.888240560
172 RY*(3)H13 353 0.000076799 - 2.108630474
173 RY*(4)H13 354 0.000047642 - 2.455766551
174 RY*(5)H13 355 0.000029507 - 2.064926126
175 RY*(1)C14 356 0.003962075 - 1.027849378
176 RY*(2)C14 357 0.001673298 - 1.140836899
177 RY*(3)C14 358 0.001604954 - 0.361117713
178 RY*(4)C14 359 0.000362846 - 0.486331548
179 RY*(5)C14 360 0.000268657 - 0.420849352
180 RY*(6)C14 361 0.000248057 - 0.517237323
181 RY*(7)C14 362 0.000145094 - 1.080687094
182 RY*(8)C14 363 0.000153494 - 0.215968192
183 RY*(9)C14 364 0.000144804 - 1.551274363
184 RY*(10)C14 365 0.000080985 - 2.193834997
185 RY*(11)C14 366 0.000041425 - 3.012296455
186 RY*(12)C14 367 0.000013604 - 2.431771901
187 RY*(13)C14 368 0.000020524 - 1.099690823
188 RY*(14)C14 369 0.000001092 - 2.998629784
189 RY*(15)C14 370 -0.000000000 - 1.433327812
190 RY*(16)C14 371 -0.000000000 - 2.441807118
191 RY*(17)C14 372 0.000000885 - 21.026309058
192 RY*(18)C14 373 0.000000139 - 1.127762817
193 RY*(19)C14 374 -0.000000000 - 2.533172687
194 RY*(20)C14 375 0.000000259 - 2.936752000
195 RY*(21)C14 376 0.000001601 - 2.873190129
196 RY*(22)C14 377 0.000000053 - 2.732572320
197 RY*(1)H15 378 0.000626959 - 0.948929880
198 RY*(2)H15 379 0.000161397 - 1.612452881
199 RY*(3)H15 380 0.000128849 - 2.088244856
200 RY*(4)H15 381 0.000031497 - 2.304922952
201 RY*(5)H15 382 0.000022532 - 2.051552487
202 RY*(1)H16 383 0.000626959 - 0.948929880
203 RY*(2)H16 384 0.000161397 - 1.612452881
204 RY*(3)H16 385 0.000128849 - 2.088244856
205 RY*(4)H16 386 0.000031497 - 2.304922952
206 RY*(5)H16 387 0.000022532 - 2.051552487
207 RY*(1)H17 388 0.000940365 - 0.681739667
208 RY*(2)H17 389 0.000154364 - 1.888240560
209 RY*(3)H17 390 0.000076799 - 2.108630474
210 RY*(4)H17 391 0.000047642 - 2.455766550
211 RY*(5)H17 392 0.000029507 - 2.064926126
212 RY*(1)H18 393 0.000940365 - 0.681739668
213 RY*(2)H18 394 0.000154364 - 1.888240560
214 RY*(3)H18 395 0.000076799 - 2.108630474
215 RY*(4)H18 396 0.000047642 - 2.455766552
216 RY*(5)H18 397 0.000029507 - 2.064926124
217 BD*(1)C1-C2 0.004515266 - 0.208198354
218 BD*(1)C1-N6 0.043050510 - 0.089515251
219 BD*(1)C1-H17 0.015147267 - 0.209519021
220 BD*(1)C1-H18 0.015147267 - 0.209519021
221 BD*(1)C2-H3 0.004167091 - 0.248432137
222 BD*(1)C2-H4 0.007192890 - 0.234891163
223 BD*(1)C2-H5 0.007192890 - 0.234891163
224 BD*(1)N6-C7 0.043050510 - 0.089515251
225 BD*(1)N6-C14 0.016500421 - 0.367346009
226 BD*(2)N6-C14 0.080691819 - -0.230557953
227 BD*(1)C7-C8 0.004515266 - 0.208198354
228 BD*(1)C7-H12 0.015147267 - 0.209519021
229 BD*(1)C7-H13 0.015147267 - 0.209519021
230 BD*(1)C8-H9 0.004167091 - 0.248432137
231 BD*(1)C8-H10 0.007192890 - 0.234891163
232 BD*(1)C8-H11 0.007192890 - 0.234891163
233 BD*(1)C14-H15 0.009338416 - 0.199006689
234 BD*(1)C14-H16 0.009338416 - 0.199006689

Quote

DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC.