WebMO Job Summary

146423: C7H8 toluene, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C7H8
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -271.646052014 Hartree
Dipole Moment 0.3932 Debye
Server class (147408)
CPU time 75.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.5719444 0.18586005923
b 2.5229430 0.08415631990
c 1.7555216 0.05855789741

Partial Charges

Atom Symbol Charge
1 C -0.566898  
2 C 0.805855  
3 C -0.381828  
4 C -0.083807  
5 C -0.087600  
6 C -0.083807  
7 C -0.381828  
8 H 0.078526  
9 H 0.081704  
10 H 0.080764  
11 H 0.081704  
12 H 0.078526  
13 H 0.138232  
14 H 0.120228  
15 H 0.120228  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -10.18292
2 - 2 - -10.17325
3 - 2 - -10.17319
4 - 2 - -10.171
5 - 2 - -10.17067
6 - 2 - -10.17065
7 - 2 - -10.16846
8 - 2 - -0.86082
9 - 2 - -0.77534
10 - 2 - -0.74788
11 - 2 - -0.68879
12 - 2 - -0.60828
13 - 2 - -0.58749
14 - 2 - -0.51524
15 - 2 - -0.46492
16 - 2 - -0.45671
17 - 2 - -0.42423
18 - 2 - -0.4231
19 - 2 - -0.41236
20 - 2 - -0.38925
21 - 2 - -0.35977
22 - 2 - -0.34628
23 - 2 - -0.34305
24 - 2 - -0.25652
25 - 2 - -0.24757
26 - 0 - -0.01541
27 - 0 - -0.01307
28 - 0 - 0.0035
29 - 0 - 0.01711
30 - 0 - 0.02246
31 - 0 - 0.0403
32 - 0 - 0.04644
33 - 0 - 0.04726
34 - 0 - 0.06041
35 - 0 - 0.06726
36 - 0 - 0.07748
37 - 0 - 0.07808
38 - 0 - 0.08638
39 - 0 - 0.09791
40 - 0 - 0.11637
41 - 0 - 0.12316
42 - 0 - 0.12794
43 - 0 - 0.13069
44 - 0 - 0.13522
45 - 0 - 0.14598
46 - 0 - 0.15678
47 - 0 - 0.15745
48 - 0 - 0.17334
49 - 0 - 0.17497
50 - 0 - 0.18073
51 - 0 - 0.18351
52 - 0 - 0.19491
53 - 0 - 0.20306
54 - 0 - 0.20822
55 - 0 - 0.21078
56 - 0 - 0.21457
57 - 0 - 0.22268
58 - 0 - 0.23428
59 - 0 - 0.23799
60 - 0 - 0.24334
61 - 0 - 0.24827
62 - 0 - 0.2572
63 - 0 - 0.25767
64 - 0 - 0.2708
65 - 0 - 0.30411
66 - 0 - 0.32406
67 - 0 - 0.32448
68 - 0 - 0.33514
69 - 0 - 0.33808
70 - 0 - 0.39658
71 - 0 - 0.42467
72 - 0 - 0.45716
73 - 0 - 0.4846
74 - 0 - 0.48892
75 - 0 - 0.49388
76 - 0 - 0.51718
77 - 0 - 0.51906
78 - 0 - 0.52871
79 - 0 - 0.53404
80 - 0 - 0.53596
81 - 0 - 0.53926
82 - 0 - 0.54356
83 - 0 - 0.56701
84 - 0 - 0.59419
85 - 0 - 0.60013
86 - 0 - 0.60596
87 - 0 - 0.62353
88 - 0 - 0.6283
89 - 0 - 0.64012
90 - 0 - 0.64485
91 - 0 - 0.6495
92 - 0 - 0.6501
93 - 0 - 0.6785
94 - 0 - 0.68496
95 - 0 - 0.68522
96 - 0 - 0.70715
97 - 0 - 0.73109
98 - 0 - 0.73258
99 - 0 - 0.77201
100 - 0 - 0.78059
101 - 0 - 0.78538
102 - 0 - 0.80436
103 - 0 - 0.81111
104 - 0 - 0.81839
105 - 0 - 0.82514
106 - 0 - 0.83206
107 - 0 - 0.83291
108 - 0 - 0.84966
109 - 0 - 0.87492
110 - 0 - 0.87543
111 - 0 - 0.92993
112 - 0 - 0.9821
113 - 0 - 1.01318
114 - 0 - 1.02632
115 - 0 - 1.04537
116 - 0 - 1.08936
117 - 0 - 1.10585
118 - 0 - 1.1513
119 - 0 - 1.18022
120 - 0 - 1.18075
121 - 0 - 1.21286
122 - 0 - 1.24523
123 - 0 - 1.2586
124 - 0 - 1.28998
125 - 0 - 1.30345
126 - 0 - 1.31929
127 - 0 - 1.32077
128 - 0 - 1.32613
129 - 0 - 1.34336
130 - 0 - 1.36548
131 - 0 - 1.3789
132 - 0 - 1.39168
133 - 0 - 1.47918
134 - 0 - 1.49215
135 - 0 - 1.5111
136 - 0 - 1.54915
137 - 0 - 1.55044
138 - 0 - 1.57682
139 - 0 - 1.60206
140 - 0 - 1.631
141 - 0 - 1.66788
142 - 0 - 1.70599
143 - 0 - 1.73725
144 - 0 - 1.78457
145 - 0 - 1.80715
146 - 0 - 1.81411
147 - 0 - 1.90384
148 - 0 - 1.93449
149 - 0 - 1.9641
150 - 0 - 2.00044
151 - 0 - 2.10139
152 - 0 - 2.15988
153 - 0 - 2.20481
154 - 0 - 2.21436
155 - 0 - 2.25261
156 - 0 - 2.32933
157 - 0 - 2.33903
158 - 0 - 2.35508
159 - 0 - 2.36899
160 - 0 - 2.37121
161 - 0 - 2.49545
162 - 0 - 2.57298
163 - 0 - 2.63758
164 - 0 - 2.65149
165 - 0 - 2.67121
166 - 0 - 2.68649
167 - 0 - 2.71015
168 - 0 - 2.72933
169 - 0 - 2.74562
170 - 0 - 2.76482
171 - 0 - 2.77271
172 - 0 - 2.78332
173 - 0 - 2.8438
174 - 0 - 2.84598
175 - 0 - 2.86614
176 - 0 - 2.88902
177 - 0 - 2.90086
178 - 0 - 2.96449
179 - 0 - 3.03075
180 - 0 - 3.07951
181 - 0 - 3.09399
182 - 0 - 3.11368
183 - 0 - 3.13901
184 - 0 - 3.15246
185 - 0 - 3.16498
186 - 0 - 3.22067
187 - 0 - 3.22562
188 - 0 - 3.27796
189 - 0 - 3.28963
190 - 0 - 3.30246
191 - 0 - 3.30894
192 - 0 - 3.31189
193 - 0 - 3.35285
194 - 0 - 3.36589
195 - 0 - 3.42241
196 - 0 - 3.43678
197 - 0 - 3.45775
198 - 0 - 3.47756
199 - 0 - 3.5166
200 - 0 - 3.52696
201 - 0 - 3.54372
202 - 0 - 3.55151
203 - 0 - 3.58665
204 - 0 - 3.60115
205 - 0 - 3.63125
206 - 0 - 3.63901
207 - 0 - 3.64751
208 - 0 - 3.67625
209 - 0 - 3.72778
210 - 0 - 3.75305
211 - 0 - 3.76089
212 - 0 - 3.781
213 - 0 - 3.83993
214 - 0 - 3.84148
215 - 0 - 3.87302
216 - 0 - 3.92982
217 - 0 - 3.93383
218 - 0 - 3.9516
219 - 0 - 3.97374
220 - 0 - 4.06618
221 - 0 - 4.09196
222 - 0 - 4.17084
223 - 0 - 4.2577
224 - 0 - 4.30195
225 - 0 - 4.53954
226 - 0 - 4.58108
227 - 0 - 4.67033
228 - 0 - 4.83075
229 - 0 - 4.87648
230 - 0 - 5.30094
231 - 0 - 23.63835
232 - 0 - 23.93087
233 - 0 - 24.00493
234 - 0 - 24.06089
235 - 0 - 24.09009
236 - 0 - 24.11439
237 - 0 - 24.2134
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.58577  
2 C -0.03512  
3 C -0.20552  
4 C -0.19583  
5 C -0.21354  
6 C -0.19583  
7 C -0.20552  
8 H 0.20100  
9 H 0.20347  
10 H 0.20413  
11 H 0.20347  
12 H 0.20100  
13 H 0.21174  
14 H 0.20616  
15 H 0.20616  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999300462 - -10.024121039
2 C1 Val(2S) 1.076666762 - -0.242971383
3 C1 Ryd(3S) 0.000637486 - 0.846129563
4 C1 Ryd(4S) 0.000045689 - 0.944064269
5 C1 Ryd(5S) 0.000002270 - 22.951497285
6 C1 Val(2p) 1.207207075 - -0.097883103
7 C1 Ryd(4p) 0.000447838 - 0.536298520
8 C1 Ryd(3p) 0.000048867 - 0.216970154
9 C1 Ryd(5p) 0.000048636 - 3.165440313
10 C1 Val(2p) 1.076969385 - -0.087997434
11 C1 Ryd(4p) 0.001079551 - 0.544001146
12 C1 Ryd(3p) 0.000299197 - 0.276428376
13 C1 Ryd(5p) 0.000108978 - 3.249535747
14 C1 Val(2p) 1.213975146 - -0.096145926
15 C1 Ryd(4p) 0.003576174 - 0.604269289
16 C1 Ryd(3p) 0.000100262 - 0.245616756
17 C1 Ryd(5p) 0.000036484 - 3.331663763
18 C1 Ryd(3d) 0.000716435 - 1.669908930
19 C1 Ryd(4d) 0.000011043 - 2.746482236
20 C1 Ryd(3d) 0.001016632 - 1.768374232
21 C1 Ryd(4d) 0.000051654 - 2.904085834
22 C1 Ryd(3d) 0.000411720 - 1.795788166
23 C1 Ryd(4d) 0.000104115 - 2.955301380
24 C1 Ryd(3d) 0.001521280 - 1.926178338
25 C1 Ryd(4d) 0.000116230 - 3.141039938
26 C1 Ryd(3d) 0.001238766 - 1.840462602
27 C1 Ryd(4d) 0.000031777 - 3.019556480
28 C2 Cor(1S) 1.999036047 - -10.036171051
29 C2 Val(2S) 0.890460049 - -0.139322621
30 C2 Ryd(3S) 0.000557809 - 1.077718615
31 C2 Ryd(4S) 0.000195237 - 1.451370278
32 C2 Ryd(5S) 0.000007671 - 21.187380211
33 C2 Val(2p) 0.982147556 - -0.098163599
34 C2 Ryd(3p) 0.001354799 - 0.574218156
35 C2 Ryd(4p) 0.000392150 - 0.616700275
36 C2 Ryd(5p) 0.000067928 - 2.537261619
37 C2 Val(2p) 1.058323550 - -0.055719684
38 C2 Ryd(4p) 0.006410055 - 1.258828236
39 C2 Ryd(3p) 0.000324987 - 0.771541155
40 C2 Ryd(5p) 0.000093715 - 3.297094707
41 C2 Val(2p) 1.086737441 - -0.051208383
42 C2 Ryd(4p) 0.003258567 - 0.970424580
43 C2 Ryd(3p) 0.000389594 - 0.669769226
44 C2 Ryd(5p) 0.000150748 - 3.466606849
45 C2 Ryd(3d) 0.000288627 - 1.163815711
46 C2 Ryd(4d) 0.000259978 - 3.446114791
47 C2 Ryd(3d) 0.000099697 - 1.204756108
48 C2 Ryd(4d) 0.000275679 - 3.422328410
49 C2 Ryd(3d) 0.000706894 - 1.839908807
50 C2 Ryd(4d) 0.000918468 - 3.811983636
51 C2 Ryd(3d) 0.000860228 - 1.548990879
52 C2 Ryd(4d) 0.000175009 - 3.634872258
53 C2 Ryd(3d) 0.000913398 - 2.255255185
54 C2 Ryd(4d) 0.000712774 - 3.613218593
55 C3 Cor(1S) 1.999034709 - -10.020687397
56 C3 Val(2S) 0.939429726 - -0.151583960
57 C3 Ryd(4S) 0.001205580 - 1.090265191
58 C3 Ryd(3S) 0.000113161 - 0.683294282
59 C3 Ryd(5S) 0.000012091 - 21.812369672
60 C3 Val(2p) 1.010060143 - -0.105868757
61 C3 Ryd(4p) 0.001099805 - 0.521561846
62 C3 Ryd(3p) 0.000458403 - 0.312368595
63 C3 Ryd(5p) 0.000018842 - 2.809982782
64 C3 Val(2p) 1.094338960 - -0.049587175
65 C3 Ryd(4p) 0.004789106 - 0.964185539
66 C3 Ryd(3p) 0.000397937 - 0.484561781
67 C3 Ryd(5p) 0.000159530 - 3.472879332
68 C3 Val(2p) 1.143481915 - -0.050231441
69 C3 Ryd(4p) 0.005531719 - 1.029293228
70 C3 Ryd(3p) 0.000327689 - 0.462613683
71 C3 Ryd(5p) 0.000107451 - 3.404162488
72 C3 Ryd(3d) 0.000213471 - 1.453109609
73 C3 Ryd(4d) 0.000141784 - 3.003267621
74 C3 Ryd(3d) 0.000324628 - 1.411354597
75 C3 Ryd(4d) 0.000045971 - 2.961913495
76 C3 Ryd(3d) 0.000808545 - 2.156308773
77 C3 Ryd(4d) 0.000809298 - 3.581278437
78 C3 Ryd(3d) 0.001244603 - 2.085883041
79 C3 Ryd(4d) 0.000076831 - 3.386615288
80 C3 Ryd(3d) 0.000918997 - 1.929599869
81 C3 Ryd(4d) 0.000370312 - 3.469487823
82 C4 Cor(1S) 1.999148777 - -10.025753377
83 C4 Val(2S) 0.948432729 - -0.161222163
84 C4 Ryd(3S) 0.001280341 - 1.202886626
85 C4 Ryd(4S) 0.000128888 - 1.242377434
86 C4 Ryd(5S) 0.000003181 - 20.975057156
87 C4 Val(2p) 0.994288458 - -0.105638594
88 C4 Ryd(4p) 0.001098264 - 0.513505117
89 C4 Ryd(3p) 0.000351182 - 0.322323119
90 C4 Ryd(5p) 0.000016224 - 2.756880319
91 C4 Val(2p) 1.088751569 - -0.046198748
92 C4 Ryd(4p) 0.004999956 - 0.885153060
93 C4 Ryd(3p) 0.000371216 - 0.473423638
94 C4 Ryd(5p) 0.000173783 - 3.406237921
95 C4 Val(2p) 1.144791450 - -0.050529538
96 C4 Ryd(4p) 0.006747956 - 1.031657565
97 C4 Ryd(3p) 0.000270274 - 0.387359482
98 C4 Ryd(5p) 0.000096955 - 3.438339831
99 C4 Ryd(3d) 0.000228829 - 1.474289825
100 C4 Ryd(4d) 0.000120938 - 2.983645812
101 C4 Ryd(3d) 0.000271440 - 1.415952131
102 C4 Ryd(4d) 0.000075304 - 2.923469423
103 C4 Ryd(3d) 0.000731430 - 2.232117518
104 C4 Ryd(4d) 0.000722821 - 3.547537315
105 C4 Ryd(3d) 0.001263717 - 2.105352030
106 C4 Ryd(4d) 0.000152282 - 3.332996828
107 C4 Ryd(3d) 0.000840800 - 1.928353293
108 C4 Ryd(4d) 0.000470288 - 3.423772977
109 C5 Cor(1S) 1.999143275 - -10.024084143
110 C5 Val(2S) 0.949268760 - -0.160509052
111 C5 Ryd(4S) 0.001177818 - 1.106401298
112 C5 Ryd(3S) 0.000108028 - 0.983835094
113 C5 Ryd(5S) 0.000008678 - 21.452598779
114 C5 Val(2p) 1.009901700 - -0.105539621
115 C5 Ryd(4p) 0.001346805 - 0.510552611
116 C5 Ryd(3p) 0.000315599 - 0.315811939
117 C5 Ryd(5p) 0.000018036 - 2.759857045
118 C5 Val(2p) 1.170850055 - -0.051063853
119 C5 Ryd(4p) 0.006860932 - 1.098371672
120 C5 Ryd(3p) 0.000254231 - 0.404198611
121 C5 Ryd(5p) 0.000052737 - 3.424281077
122 C5 Val(2p) 1.064026275 - -0.046860543
123 C5 Ryd(4p) 0.004625460 - 0.781867562
124 C5 Ryd(3p) 0.000500475 - 0.521031642
125 C5 Ryd(5p) 0.000205989 - 3.380614072
126 C5 Ryd(3d) 0.000313846 - 1.416413236
127 C5 Ryd(4d) 0.000047706 - 2.872567029
128 C5 Ryd(3d) 0.000168034 - 1.519496928
129 C5 Ryd(4d) 0.000137202 - 2.975712748
130 C5 Ryd(3d) 0.000777122 - 2.093824684
131 C5 Ryd(4d) 0.000397478 - 3.460109789
132 C5 Ryd(3d) 0.001040723 - 1.716152067
133 C5 Ryd(4d) 0.000365856 - 3.257726601
134 C5 Ryd(3d) 0.001055484 - 2.481013674
135 C5 Ryd(4d) 0.000571198 - 3.491969482
136 C6 Cor(1S) 1.999148777 - -10.025753377
137 C6 Val(2S) 0.948432729 - -0.161222163
138 C6 Ryd(3S) 0.001280341 - 1.202886632
139 C6 Ryd(4S) 0.000128888 - 1.242377647
140 C6 Ryd(5S) 0.000003181 - 20.975056938
141 C6 Val(2p) 0.994288458 - -0.105638594
142 C6 Ryd(4p) 0.001098264 - 0.513505117
143 C6 Ryd(3p) 0.000351182 - 0.322323119
144 C6 Ryd(5p) 0.000016224 - 2.756880319
145 C6 Val(2p) 1.088751569 - -0.046198748
146 C6 Ryd(4p) 0.004999956 - 0.885153060
147 C6 Ryd(3p) 0.000371216 - 0.473423638
148 C6 Ryd(5p) 0.000173783 - 3.406237920
149 C6 Val(2p) 1.144791450 - -0.050529538
150 C6 Ryd(4p) 0.006747956 - 1.031657565
151 C6 Ryd(3p) 0.000270274 - 0.387359482
152 C6 Ryd(5p) 0.000096955 - 3.438339831
153 C6 Ryd(3d) 0.000228829 - 1.474289825
154 C6 Ryd(4d) 0.000120938 - 2.983645812
155 C6 Ryd(3d) 0.000271440 - 1.415952132
156 C6 Ryd(4d) 0.000075304 - 2.923469423
157 C6 Ryd(3d) 0.000731430 - 2.232117518
158 C6 Ryd(4d) 0.000722821 - 3.547537315
159 C6 Ryd(3d) 0.001263717 - 2.105352030
160 C6 Ryd(4d) 0.000152282 - 3.332996828
161 C6 Ryd(3d) 0.000840800 - 1.928353293
162 C6 Ryd(4d) 0.000470288 - 3.423772977
163 C7 Cor(1S) 1.999034709 - -10.020687397
164 C7 Val(2S) 0.939429726 - -0.151583960
165 C7 Ryd(4S) 0.001205580 - 1.090265194
166 C7 Ryd(3S) 0.000113161 - 0.683294276
167 C7 Ryd(5S) 0.000012091 - 21.812369674
168 C7 Val(2p) 1.010060143 - -0.105868757
169 C7 Ryd(4p) 0.001099805 - 0.521561846
170 C7 Ryd(3p) 0.000458403 - 0.312368596
171 C7 Ryd(5p) 0.000018842 - 2.809982782
172 C7 Val(2p) 1.094338960 - -0.049587175
173 C7 Ryd(4p) 0.004789106 - 0.964185539
174 C7 Ryd(3p) 0.000397937 - 0.484561782
175 C7 Ryd(5p) 0.000159530 - 3.472879332
176 C7 Val(2p) 1.143481915 - -0.050231441
177 C7 Ryd(4p) 0.005531719 - 1.029293228
178 C7 Ryd(3p) 0.000327689 - 0.462613683
179 C7 Ryd(5p) 0.000107451 - 3.404162487
180 C7 Ryd(3d) 0.000213471 - 1.453109609
181 C7 Ryd(4d) 0.000141784 - 3.003267621
182 C7 Ryd(3d) 0.000324628 - 1.411354597
183 C7 Ryd(4d) 0.000045971 - 2.961913495
184 C7 Ryd(3d) 0.000808545 - 2.156308773
185 C7 Ryd(4d) 0.000809298 - 3.581278437
186 C7 Ryd(3d) 0.001244603 - 2.085883041
187 C7 Ryd(4d) 0.000076831 - 3.386615288
188 C7 Ryd(3d) 0.000918997 - 1.929599869
189 C7 Ryd(4d) 0.000370312 - 3.469487823
190 H8 Val(1S) 0.797488612 - 0.047918334
191 H8 Ryd(2S) 0.000692896 - 1.249999402
192 H8 Ryd(3S) 0.000139425 - 1.825974150
193 H8 Ryd(2p) 0.000195226 - 1.940525388
194 H8 Ryd(2p) 0.000142470 - 2.656165011
195 H8 Ryd(2p) 0.000338903 - 2.838289237
196 H9 Val(1S) 0.795108213 - 0.049649712
197 H9 Ryd(2S) 0.000607673 - 1.038037334
198 H9 Ryd(3S) 0.000149569 - 2.015334748
199 H9 Ryd(2p) 0.000200986 - 1.920869095
200 H9 Ryd(2p) 0.000138486 - 2.644363219
201 H9 Ryd(2p) 0.000328109 - 2.804005517
202 H10 Val(1S) 0.794575866 - 0.050966844
203 H10 Ryd(2S) 0.000479779 - 1.038875472
204 H10 Ryd(3S) 0.000148766 - 2.024433064
205 H10 Ryd(2p) 0.000207011 - 1.922122730
206 H10 Ryd(2p) 0.000409910 - 2.893120884
207 H10 Ryd(2p) 0.000048893 - 2.550003582
208 H11 Val(1S) 0.795108213 - 0.049649712
209 H11 Ryd(2S) 0.000607673 - 1.038037334
210 H11 Ryd(3S) 0.000149569 - 2.015334748
211 H11 Ryd(2p) 0.000200986 - 1.920869095
212 H11 Ryd(2p) 0.000138486 - 2.644363219
213 H11 Ryd(2p) 0.000328109 - 2.804005517
214 H12 Val(1S) 0.797488612 - 0.047918334
215 H12 Ryd(2S) 0.000692896 - 1.249999402
216 H12 Ryd(3S) 0.000139425 - 1.825974149
217 H12 Ryd(2p) 0.000195226 - 1.940525388
218 H12 Ryd(2p) 0.000142470 - 2.656165011
219 H12 Ryd(2p) 0.000338903 - 2.838289237
220 H13 Val(1S) 0.786941223 - 0.030622987
221 H13 Ryd(2S) 0.000764024 - 0.630207173
222 H13 Ryd(3S) 0.000095109 - 2.204983670
223 H13 Ryd(2p) 0.000221155 - 2.716681115
224 H13 Ryd(2p) 0.000136772 - 2.139290404
225 H13 Ryd(2p) 0.000101406 - 1.946497786
226 H14 Val(1S) 0.792555290 - 0.032103149
227 H14 Ryd(2S) 0.000742322 - 0.706934133
228 H14 Ryd(3S) 0.000089038 - 2.104941540
229 H14 Ryd(2p) 0.000133162 - 2.140373846
230 H14 Ryd(2p) 0.000138101 - 2.239235045
231 H14 Ryd(2p) 0.000182265 - 2.514233411
232 H15 Val(1S) 0.792555290 - 0.032103149
233 H15 Ryd(2S) 0.000742322 - 0.706934133
234 H15 Ryd(3S) 0.000089038 - 2.104941540
235 H15 Ryd(2p) 0.000133162 - 2.140373846
236 H15 Ryd(2p) 0.000138101 - 2.239235045
237 H15 Ryd(2p) 0.000182265 - 2.514233411

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(30.62%)p2.26(69.28%)d0.00(0.10%) 0.982682021 - -0.096810707
2 BD(1)C2(C1) 2s(31.19%)p2.20(68.76%)d0.00(0.05%) 1.016559206 - -0.112170885
3 BD(1)C1(H13) 1s(22.79%)p3.38(77.12%)d0.00(0.09%) 1.199448726 - -0.139079357
4 BD(1)H13(C1) 13s(99.98%)p0.00(0.02%) 0.787124521 - 0.032310676
5 BD(1)C1(H14) 1s(23.30%)p3.29(76.62%)d0.00(0.08%) 1.199373647 - -0.137477362
6 BD(1)H14(C1) 14s(99.98%)p0.00(0.02%) 0.792752405 - 0.033520551
7 BD(1)C1(H15) 1s(23.30%)p3.29(76.62%)d0.00(0.08%) 1.199373647 - -0.137477362
8 BD(1)H15(C1) 15s(99.98%)p0.00(0.02%) 0.792752405 - 0.033520551
9 BD(1)C2(C3) 2s(34.35%)p1.91(65.58%)d0.00(0.07%) 1.010875073 - -0.061822937
10 BD(1)C3(C2) 3s(36.02%)p1.77(63.86%)d0.00(0.11%) 0.987007081 - -0.048919734
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.982772922 - -0.098093604
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.010963533 - -0.106469346
13 BD(1)C2(C7) 2s(34.35%)p1.91(65.58%)d0.00(0.07%) 1.010874208 - -0.061822945
14 BD(1)C7(C2) 7s(36.02%)p1.77(63.86%)d0.00(0.11%) 0.987006667 - -0.048919405
15 BD(1)C3(C4) 3s(35.84%)p1.79(64.05%)d0.00(0.11%) 1.000549582 - -0.059495482
16 BD(1)C4(C3) 4s(35.84%)p1.79(64.04%)d0.00(0.11%) 0.992838888 - -0.055127283
17 BD(1)C3(H12) 3s(28.00%)p2.57(71.95%)d0.00(0.04%) 1.196098418 - -0.125374941
18 BD(1)H12(C3) 12s(99.96%)p0.00(0.04%) 0.797860141 - 0.050381744
19 BD(1)C4(C5) 4s(35.83%)p1.79(64.06%)d0.00(0.11%) 0.998575489 - -0.058627233
20 BD(1)C5(C4) 5s(35.68%)p1.80(64.21%)d0.00(0.12%) 0.996423543 - -0.056955239
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995149114 - -0.106361627
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.010855209 - -0.106577771
23 BD(1)C4(H11) 4s(28.21%)p2.54(71.75%)d0.00(0.04%) 1.198027900 - -0.126001174
24 BD(1)H11(C4) 11s(99.96%)p0.00(0.04%) 0.795468562 - 0.051720933
25 BD(1)C5(C6) 5s(35.68%)p1.80(64.21%)d0.00(0.12%) 0.996422306 - -0.056954949
26 BD(1)C6(C5) 6s(35.83%)p1.79(64.06%)d0.00(0.11%) 0.998575412 - -0.058626916
27 BD(1)C5(H10) 5s(28.52%)p2.51(71.44%)d0.00(0.04%) 1.198788245 - -0.125753360
28 BD(1)H10(C5) 10s(99.96%)p0.00(0.04%) 0.794937297 - 0.052976114
29 BD(1)C6(C7) 6s(35.84%)p1.79(64.04%)d0.00(0.11%) 0.992839442 - -0.055127346
30 BD(1)C7(C6) 7s(35.84%)p1.79(64.05%)d0.00(0.11%) 1.000549142 - -0.059495501
31 BD(2)C6(C7) 6s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.995163482 - -0.106464814
32 BD(2)C7(C6) 7s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.010970922 - -0.106563967
33 BD(1)C6(H9) 6s(28.21%)p2.54(71.75%)d0.00(0.04%) 1.198027556 - -0.126000901
34 BD(1)H9(C6) 9s(99.96%)p0.00(0.04%) 0.795468562 - 0.051720933
35 BD(1)C7(H8) 7s(28.00%)p2.57(71.95%)d0.00(0.04%) 1.196103405 - -0.125375493
36 BD(1)H8(C7) 8s(99.96%)p0.00(0.04%) 0.797860141 - 0.050381744
37 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999297865 - -10.024053430
38 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999037732 - -10.036216750
39 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999037662 - -10.021012926
40 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999151498 - -10.026002328
41 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999146137 - -10.024346159
42 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999151495 - -10.026002320
43 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999037660 - -10.021012935
44 RY*(1)C1 s(0.00%)p1.00(96.98%)d0.03(3.02%) 0.003437756 - 0.675855534
45 RY*(2)C1 s(0.03%)p99.99(51.25%)d99.99(48.72%) 0.000864743 - 1.045350286
46 RY*(3)C1 s(25.33%)p0.65(16.39%)d2.30(58.28%) 0.000457802 - 1.885811317
47 RY*(4)C1 s(17.09%)p4.73(80.80%)d0.12(2.11%) 0.000329088 - 0.895446389
48 RY*(5)C1 s(0.00%)p1.00(43.69%)d1.29(56.31%) 0.000247542 - 0.932768234
49 RY*(6)C1 s(22.49%)p2.18(48.98%)d1.27(28.54%) 0.000097005 - 2.016148805
50 RY*(7)C1 s(0.00%)p1.00(9.24%)d9.82(90.76%) 0.000082836 - 1.217279699
51 RY*(8)C1 s(37.53%)p1.44(53.89%)d0.23(8.58%) 0.000015198 - 0.831518473
52 RY*(9)C1 s(55.68%)p0.76(42.05%)d0.04(2.27%) 0.000008060 - 0.627953782
53 RY*(10)C1 s(0.34%)p99.99(99.32%)d1.01(0.34%) 0.000001306 - 3.075348697
54 RY*(11)C1 s(0.00%)p1.00(41.30%)d1.42(58.70%) 0.000001639 - 1.619356837
55 RY*(12)C1 s(0.00%)p1.00(81.49%)d0.23(18.51%) 0.000001184 - 2.874320273
56 RY*(13)C1 s(0.30%)p99.99(46.95%)d99.99(52.74%) 0.000010810 - 1.265136867
57 RY*(14)C1 s(0.88%)p1.48(1.30%)d99.99(97.82%) 0.000001291 - 2.709592118
58 RY*(15)C1 s(98.93%)p0.01(0.92%)d0.00(0.16%) 0.000001156 - 22.895499421
59 RY*(16)C1 s(0.00%)p1.00(2.51%)d38.90(97.49%) 0.000000064 - 3.525008484
60 RY*(17)C1 s(1.76%)p55.39(97.30%)d0.54(0.95%) 0.000001678 - 0.225949875
61 RY*(18)C1 s(0.00%)p1.00(24.90%)d3.02(75.10%) 0.000009559 - 2.758947895
62 RY*(19)C1 s(19.89%)p1.59(31.55%)d2.44(48.57%) 0.000005375 - 1.404475654
63 RY*(20)C1 s(10.40%)p0.37(3.87%)d8.25(85.73%) 0.000005688 - 3.260245784
64 RY*(21)C1 s(9.17%)p2.60(23.86%)d7.30(66.97%) 0.000008224 - 1.843421004
65 RY*(22)C1 s(0.19%)p9.63(1.83%)d99.99(97.98%) 0.000006007 - 3.079437222
66 RY*(1)C2 s(2.40%)p37.00(88.87%)d3.63(8.73%) 0.006743378 - 1.315401838
67 RY*(2)C2 s(0.00%)p1.00(93.80%)d0.07(6.20%) 0.002994866 - 1.162478461
68 RY*(3)C2 s(5.03%)p15.73(79.12%)d3.15(15.85%) 0.001571120 - 0.864534733
69 RY*(4)C2 s(0.00%)p1.00(37.37%)d1.68(62.63%) 0.001109614 - 2.529535496
70 RY*(5)C2 s(16.47%)p1.07(17.56%)d4.01(65.98%) 0.001031115 - 2.039601599
71 RY*(6)C2 s(44.37%)p0.64(28.21%)d0.62(27.42%) 0.000418204 - 1.329156616
72 RY*(7)C2 s(0.02%)p19.03(0.29%)d99.99(99.69%) 0.000424491 - 3.154544986
73 RY*(8)C2 s(6.15%)p4.66(28.69%)d10.60(65.16%) 0.000201680 - 1.761853827
74 RY*(9)C2 s(60.36%)p0.16(9.37%)d0.50(30.27%) 0.000141313 - 1.738170981
75 RY*(10)C2 s(17.97%)p1.39(24.95%)d3.18(57.09%) 0.000111449 - 3.614273140
76 RY*(11)C2 s(0.00%)p1.00(13.41%)d6.46(86.59%) 0.000085943 - 2.226661599
77 RY*(12)C2 s(11.06%)p2.76(30.48%)d5.29(58.46%) 0.000073466 - 2.574684708
78 RY*(13)C2 s(0.00%)p1.00(83.00%)d0.20(17.00%) 0.000039342 - 3.296045775
79 RY*(14)C2 s(27.16%)p1.30(35.35%)d1.38(37.49%) 0.000041711 - 2.425499704
80 RY*(15)C2 s(0.00%)p1.00(1.97%)d49.80(98.03%) 0.000003820 - 1.572204881
81 RY*(16)C2 s(8.84%)p8.10(71.61%)d2.21(19.56%) 0.000003420 - 2.062427000
82 RY*(17)C2 s(0.01%)p1.00(97.49%)d0.03(2.50%) 0.000000002 - 2.711957074
83 RY*(18)C2 s(0.00%)p1.00(70.45%)d0.42(29.55%) 0.000002899 - 1.425276225
84 RY*(19)C2 s(96.50%)p0.01(1.11%)d0.02(2.38%) 0.000000388 - 19.482134104
85 RY*(20)C2 s(3.66%)p0.27(1.00%)d26.06(95.34%) 0.000001253 - 3.446189919
86 RY*(21)C2 s(0.06%)p99.99(63.42%)d99.99(36.52%) 0.000000036 - 0.792316716
87 RY*(22)C2 s(0.06%)p99.99(22.60%)d99.99(77.34%) 0.000000003 - 2.284750690
88 RY*(1)C3 s(0.07%)p99.99(91.00%)d99.99(8.93%) 0.006271358 - 1.310093834
89 RY*(2)C3 s(0.11%)p99.99(97.68%)d19.70(2.20%) 0.002114790 - 1.137060831
90 RY*(3)C3 s(1.12%)p65.16(73.04%)d23.06(25.84%) 0.000977240 - 0.646852297
91 RY*(4)C3 s(45.20%)p0.24(10.76%)d0.97(44.05%) 0.000901957 - 1.589819492
92 RY*(5)C3 s(14.11%)p3.10(43.76%)d2.99(42.13%) 0.000523722 - 1.632361652
93 RY*(6)C3 s(0.52%)p7.14(3.70%)d99.99(95.78%) 0.000368711 - 2.860547635
94 RY*(7)C3 s(17.92%)p1.51(27.09%)d3.07(55.00%) 0.000274790 - 1.919418043
95 RY*(8)C3 s(23.14%)p1.66(38.50%)d1.66(38.35%) 0.000167734 - 2.029818198
96 RY*(9)C3 s(48.74%)p0.58(28.08%)d0.48(23.18%) 0.000083457 - 1.184219502
97 RY*(10)C3 s(7.27%)p6.20(45.14%)d6.54(47.59%) 0.000067594 - 1.538807994
98 RY*(11)C3 s(12.91%)p2.26(29.22%)d4.48(57.87%) 0.000040902 - 2.080317567
99 RY*(12)C3 s(8.66%)p6.80(58.86%)d3.75(32.48%) 0.000025843 - 3.608634682
100 RY*(13)C3 s(4.83%)p9.84(47.48%)d9.88(47.69%) 0.000009917 - 1.185576057
101 RY*(14)C3 s(9.93%)p0.97(9.65%)d8.10(80.42%) 0.000019915 - 3.325228951
102 RY*(15)C3 s(1.57%)p5.53(8.70%)d57.01(89.73%) 0.000001025 - 2.114355582
103 RY*(16)C3 s(0.47%)p2.18(1.02%)d99.99(98.51%) 0.000000222 - 2.854110854
104 RY*(17)C3 s(3.82%)p7.50(28.60%)d17.71(67.58%) 0.000004714 - 3.108955037
105 RY*(18)C3 s(0.02%)p99.99(94.57%)d99.99(5.41%) 0.000000101 - 0.416609481
106 RY*(19)C3 s(0.01%)p99.99(96.33%)d99.99(3.66%) 0.000000012 - 2.871129592
107 RY*(20)C3 s(1.37%)p5.27(7.22%)d66.79(91.42%) 0.000001778 - 3.286053492
108 RY*(21)C3 s(88.81%)p0.11(10.16%)d0.01(1.03%) 0.000001878 - 19.502000156
109 RY*(22)C3 s(9.54%)p5.20(49.61%)d4.28(40.86%) 0.000007274 - 2.267699743
110 RY*(1)C4 s(0.35%)p99.99(89.97%)d27.36(9.68%) 0.006718366 - 1.249473523
111 RY*(2)C4 s(0.36%)p99.99(99.21%)d1.19(0.43%) 0.002254298 - 1.331132573
112 RY*(3)C4 s(0.23%)p99.99(77.23%)d98.45(22.54%) 0.000899678 - 0.491094746
113 RY*(4)C4 s(54.78%)p0.14(7.70%)d0.69(37.53%) 0.000749994 - 1.704349332
114 RY*(5)C4 s(2.81%)p14.34(40.28%)d20.25(56.91%) 0.000563098 - 1.729690604
115 RY*(6)C4 s(0.42%)p4.45(1.88%)d99.99(97.70%) 0.000397430 - 2.926233635
116 RY*(7)C4 s(55.66%)p0.18(9.81%)d0.62(34.53%) 0.000208057 - 2.032956460
117 RY*(8)C4 s(20.21%)p0.23(4.58%)d3.72(75.21%) 0.000111453 - 1.822618177
118 RY*(9)C4 s(20.28%)p2.00(40.62%)d1.93(39.10%) 0.000056016 - 2.178997779
119 RY*(10)C4 s(10.21%)p8.17(83.36%)d0.63(6.43%) 0.000054377 - 1.832348657
120 RY*(11)C4 s(6.15%)p5.45(33.53%)d9.81(60.32%) 0.000035275 - 2.630304930
121 RY*(12)C4 s(4.34%)p7.08(30.73%)d14.95(64.93%) 0.000020422 - 2.829066414
122 RY*(13)C4 s(3.20%)p13.00(41.64%)d17.21(55.15%) 0.000006467 - 2.316182030
123 RY*(14)C4 s(0.97%)p5.69(5.53%)d96.18(93.50%) 0.000002062 - 1.566298184
124 RY*(15)C4 s(0.10%)p99.99(17.49%)d99.99(82.41%) 0.000000501 - 1.458871650
125 RY*(16)C4 s(0.00%)p1.00(1.78%)d55.24(98.22%) 0.000000042 - 2.754695985
126 RY*(17)C4 s(0.06%)p99.99(98.02%)d33.21(1.92%) 0.000000116 - 0.435328779
127 RY*(18)C4 s(0.11%)p99.99(99.42%)d4.13(0.47%) 0.000000716 - 2.791238080
128 RY*(19)C4 s(96.74%)p0.02(2.07%)d0.01(1.19%) 0.000000947 - 20.363014250
129 RY*(20)C4 s(5.58%)p1.68(9.37%)d15.23(85.04%) 0.000001562 - 3.197059279
130 RY*(21)C4 s(2.46%)p14.89(36.64%)d24.74(60.89%) 0.000003511 - 1.972636836
131 RY*(22)C4 s(15.08%)p4.60(69.32%)d1.03(15.60%) 0.000001775 - 2.371873743
132 RY*(1)C5 s(1.31%)p68.58(89.68%)d6.89(9.01%) 0.006464555 - 1.290227275
133 RY*(2)C5 s(0.00%)p1.00(99.43%)d0.01(0.57%) 0.002179410 - 1.360310836
134 RY*(3)C5 s(0.23%)p99.99(81.05%)d79.93(18.72%) 0.001033933 - 0.451480792
135 RY*(4)C5 s(0.00%)p1.00(52.80%)d0.89(47.20%) 0.000711948 - 1.331691596
136 RY*(5)C5 s(44.52%)p0.06(2.83%)d1.18(52.64%) 0.000655609 - 1.892908402
137 RY*(6)C5 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000356987 - 3.074474941
138 RY*(7)C5 s(63.79%)p0.14(8.80%)d0.43(27.41%) 0.000203022 - 1.769532325
139 RY*(8)C5 s(37.21%)p0.04(1.61%)d1.64(61.18%) 0.000120491 - 1.436551066
140 RY*(9)C5 s(0.00%)p1.00(79.72%)d0.25(20.28%) 0.000069780 - 2.404603846
141 RY*(10)C5 s(11.79%)p6.22(73.32%)d1.26(14.90%) 0.000058800 - 2.683768209
142 RY*(11)C5 s(0.00%)p1.00(9.23%)d9.84(90.77%) 0.000023543 - 3.015372658
143 RY*(12)C5 s(22.03%)p0.73(16.06%)d2.81(61.90%) 0.000012408 - 2.046408349
144 RY*(13)C5 s(0.01%)p99.99(16.59%)d99.99(83.39%) 0.000000184 - 1.295897591
145 RY*(14)C5 s(0.00%)p1.00(2.14%)d45.69(97.86%) 0.000000025 - 2.948075317
146 RY*(15)C5 s(0.02%)p99.99(99.95%)d2.27(0.04%) 0.000001256 - 0.402452649
147 RY*(16)C5 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000293 - 1.413831103
148 RY*(17)C5 s(6.34%)p14.48(91.77%)d0.30(1.90%) 0.000004072 - 2.951840409
149 RY*(18)C5 s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.000000033 - 2.793582646
150 RY*(19)C5 s(89.04%)p0.12(10.60%)d0.00(0.37%) 0.000000523 - 19.077582776
151 RY*(20)C5 s(7.34%)p0.14(1.02%)d12.49(91.65%) 0.000003427 - 3.352660108
152 RY*(21)C5 s(0.00%)p1.00(58.85%)d0.70(41.15%) 0.000000888 - 2.108636109
153 RY*(22)C5 s(16.50%)p0.28(4.70%)d4.78(78.80%) 0.000002876 - 2.905048903
154 RY*(1)C6 s(0.35%)p99.99(89.97%)d27.37(9.68%) 0.006718366 - 1.249473872
155 RY*(2)C6 s(0.36%)p99.99(99.21%)d1.19(0.43%) 0.002254301 - 1.331132438
156 RY*(3)C6 s(0.34%)p99.99(77.85%)d64.57(21.81%) 0.000876258 - 0.453616519
157 RY*(4)C6 s(54.70%)p0.14(7.81%)d0.69(37.49%) 0.000749861 - 1.701450201
158 RY*(5)C6 s(2.81%)p14.36(40.29%)d20.28(56.91%) 0.000563030 - 1.729407451
159 RY*(6)C6 s(0.37%)p3.17(1.16%)d99.99(98.47%) 0.000406524 - 2.967771807
160 RY*(7)C6 s(55.68%)p0.18(9.80%)d0.62(34.51%) 0.000208070 - 2.032900292
161 RY*(8)C6 s(20.21%)p0.23(4.58%)d3.72(75.22%) 0.000111453 - 1.822641930
162 RY*(9)C6 s(29.59%)p1.23(36.54%)d1.14(33.87%) 0.000061126 - 1.428704276
163 RY*(10)C6 s(5.10%)p12.60(64.32%)d5.99(30.57%) 0.000044106 - 2.123523060
164 RY*(11)C6 s(1.96%)p28.97(56.65%)d21.17(41.40%) 0.000040446 - 3.088918240
165 RY*(12)C6 s(4.34%)p7.08(30.73%)d14.96(64.93%) 0.000020422 - 2.829070831
166 RY*(13)C6 s(6.95%)p7.22(50.17%)d6.17(42.89%) 0.000001838 - 1.933166483
167 RY*(14)C6 s(0.79%)p8.78(6.93%)d99.99(92.28%) 0.000002355 - 1.490353705
168 RY*(15)C6 s(0.06%)p99.99(15.10%)d99.99(84.84%) 0.000000314 - 1.530982674
169 RY*(16)C6 s(0.00%)p1.00(1.97%)d49.82(98.03%) 0.000000050 - 2.757637849
170 RY*(17)C6 s(0.05%)p99.99(98.40%)d28.88(1.55%) 0.000000112 - 0.440313276
171 RY*(18)C6 s(0.12%)p99.99(99.46%)d3.38(0.41%) 0.000000749 - 2.793386386
172 RY*(19)C6 s(6.07%)p11.92(72.38%)d3.55(21.55%) 0.000004010 - 2.096837910
173 RY*(20)C6 s(6.28%)p1.64(10.31%)d13.28(83.41%) 0.000001399 - 3.152202702
174 RY*(21)C6 s(9.20%)p2.72(25.01%)d7.15(65.80%) 0.000005647 - 3.243221166
175 RY*(22)C6 s(94.79%)p0.02(1.54%)d0.04(3.67%) 0.000001225 - 19.788855232
176 RY*(1)C7 s(0.07%)p99.99(91.00%)d99.99(8.93%) 0.006271493 - 1.310095652
177 RY*(2)C7 s(0.11%)p99.99(97.68%)d19.90(2.21%) 0.002114694 - 1.136980908
178 RY*(3)C7 s(4.03%)p16.57(66.74%)d7.26(29.23%) 0.000964929 - 0.758986526
179 RY*(4)C7 s(42.56%)p0.43(18.27%)d0.92(39.17%) 0.000895695 - 1.441659877
180 RY*(5)C7 s(13.98%)p3.16(44.15%)d3.00(41.87%) 0.000521626 - 1.621754534
181 RY*(6)C7 s(0.67%)p3.89(2.59%)d99.99(96.75%) 0.000379617 - 2.909791945
182 RY*(7)C7 s(17.64%)p1.51(26.69%)d3.16(55.67%) 0.000273388 - 1.930228454
183 RY*(8)C7 s(23.21%)p1.66(38.43%)d1.65(38.36%) 0.000167715 - 2.027672963
184 RY*(9)C7 s(48.70%)p0.58(28.41%)d0.47(22.89%) 0.000083360 - 1.185265189
185 RY*(10)C7 s(7.32%)p6.13(44.85%)d6.53(47.83%) 0.000067355 - 1.535883784
186 RY*(11)C7 s(12.82%)p2.27(29.16%)d4.52(58.02%) 0.000040860 - 2.073437540
187 RY*(12)C7 s(7.48%)p7.86(58.79%)d4.51(33.73%) 0.000026720 - 3.608128556
188 RY*(13)C7 s(5.08%)p9.08(46.09%)d9.62(48.83%) 0.000010005 - 1.176214562
189 RY*(14)C7 s(10.41%)p1.17(12.19%)d7.43(77.40%) 0.000018928 - 3.314344567
190 RY*(15)C7 s(1.49%)p5.61(8.39%)d60.29(90.12%) 0.000001123 - 2.127082613
191 RY*(16)C7 s(0.43%)p2.44(1.04%)d99.99(98.53%) 0.000000262 - 2.850849193
192 RY*(17)C7 s(3.60%)p7.72(27.77%)d19.08(68.63%) 0.000004667 - 3.147467286
193 RY*(18)C7 s(0.03%)p99.99(94.73%)d99.99(5.24%) 0.000000165 - 0.399025806
194 RY*(19)C7 s(0.01%)p99.99(96.32%)d99.99(3.67%) 0.000000014 - 2.870252762
195 RY*(20)C7 s(1.66%)p4.67(7.73%)d54.75(90.62%) 0.000001617 - 3.230512693
196 RY*(21)C7 s(89.15%)p0.11(9.89%)d0.01(0.95%) 0.000001963 - 19.551472656
197 RY*(22)C7 s(9.69%)p5.08(49.25%)d4.24(41.07%) 0.000007216 - 2.262657479
198 RY*(1)H8 s(99.89%)p0.00(0.11%) 0.000695022 - 1.249166223
199 RY*(2)H8 s(1.81%)p54.11(98.19%) 0.000195580 - 1.942450704
200 RY*(3)H8 s(84.18%)p0.19(15.82%) 0.000155806 - 2.127006049
201 RY*(4)H8 s(4.14%)p23.18(95.86%) 0.000044512 - 2.581316774
202 RY*(5)H8 s(10.03%)p8.98(89.97%) 0.000046472 - 2.608550029
203 RY*(1)H9 s(99.03%)p0.01(0.97%) 0.000613461 - 1.107424631
204 RY*(2)H9 s(0.10%)p99.99(99.90%) 0.000201024 - 1.921001186
205 RY*(3)H9 s(92.61%)p0.08(7.39%) 0.000159112 - 2.160387157
206 RY*(4)H9 s(1.33%)p74.14(98.67%) 0.000047969 - 2.589199660
207 RY*(5)H9 s(6.98%)p13.33(93.02%) 0.000042909 - 2.642526057
208 RY*(1)H10 s(97.63%)p0.02(2.37%) 0.000490546 - 1.168201367
209 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000207008 - 1.922286353
210 RY*(3)H10 s(95.32%)p0.05(4.68%) 0.000155559 - 2.134706782
211 RY*(4)H10 s(0.00%)p1.00(100.00%) 0.000048893 - 2.550003582
212 RY*(5)H10 s(7.09%)p13.11(92.91%) 0.000030922 - 2.651348378
213 RY*(1)H11 s(99.03%)p0.01(0.97%) 0.000613461 - 1.107424631
214 RY*(2)H11 s(0.10%)p99.99(99.90%) 0.000201024 - 1.921001186
215 RY*(3)H11 s(92.61%)p0.08(7.39%) 0.000159112 - 2.160387157
216 RY*(4)H11 s(1.33%)p74.14(98.67%) 0.000047969 - 2.589199660
217 RY*(5)H11 s(6.98%)p13.33(93.02%) 0.000042909 - 2.642526057
218 RY*(1)H12 s(99.89%)p0.00(0.11%) 0.000695022 - 1.249166223
219 RY*(2)H12 s(1.81%)p54.11(98.19%) 0.000195580 - 1.942450704
220 RY*(3)H12 s(84.18%)p0.19(15.82%) 0.000155806 - 2.127006049
221 RY*(4)H12 s(4.14%)p23.18(95.86%) 0.000044512 - 2.581316773
222 RY*(5)H12 s(10.03%)p8.98(89.97%) 0.000046472 - 2.608550029
223 RY*(1)H13 s(96.03%)p0.04(3.97%) 0.000794224 - 0.728771560
224 RY*(2)H13 s(47.59%)p1.10(52.41%) 0.000139810 - 2.020923340
225 RY*(3)H13 s(0.00%)p1.00(100.00%) 0.000101406 - 1.946497786
226 RY*(4)H13 s(50.98%)p0.96(49.02%) 0.000052469 - 2.322926948
227 RY*(5)H13 s(5.42%)p17.45(94.58%) 0.000047259 - 2.616852825
228 RY*(1)H14 s(96.03%)p0.04(3.97%) 0.000770979 - 0.811303263
229 RY*(2)H14 s(44.19%)p1.26(55.81%) 0.000121609 - 2.061380186
230 RY*(3)H14 s(0.98%)p99.99(99.02%) 0.000097833 - 1.981469066
231 RY*(4)H14 s(51.35%)p0.95(48.65%) 0.000067125 - 2.296785697
232 RY*(5)H14 s(7.48%)p12.38(92.52%) 0.000030228 - 2.553362361
233 RY*(1)H15 s(96.03%)p0.04(3.97%) 0.000770979 - 0.811303263
234 RY*(2)H15 s(44.19%)p1.26(55.81%) 0.000121609 - 2.061380186
235 RY*(3)H15 s(0.98%)p99.99(99.02%) 0.000097833 - 1.981469066
236 RY*(4)H15 s(51.35%)p0.95(48.65%) 0.000067125 - 2.296785698
237 RY*(5)H15 s(7.48%)p12.38(92.52%) 0.000030228 - 2.553362360

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.982860650 - -0.626059395
2 BD(1)C1-H13 3, 4 1.975857801 - -0.497526545
3 BD(1)C1-H14 5, 6 1.986501365 - -0.500619816
4 BD(1)C1-H15 7, 8 1.986501366 - -0.500619816
5 BD(1)C2-C3 9, 10 1.973682073 - -0.689132227
6 BD(2)C2-C3 11, 12 1.647507332 - -0.244287758
7 BD(1)C2-C7 13, 14 1.973681189 - -0.689131378
8 BD(1)C3-C4 15, 16 1.977720729 - -0.693000818
9 BD(1)C3-H12 17, 18 1.979069826 - -0.509860546
10 BD(1)C4-C5 19, 20 1.978609036 - -0.693302801
11 BD(2)C4-C5 21, 22 1.666820126 - -0.247083886
12 BD(1)C4-H11 23, 24 1.979540700 - -0.511763385
13 BD(1)C5-C6 25, 26 1.978608597 - -0.693303790
14 BD(1)C5-H10 27, 28 1.979569066 - -0.511909637
15 BD(1)C6-C7 29, 30 1.977720836 - -0.693000895
16 BD(2)C6-C7 31, 32 1.672274838 - -0.247360584
17 BD(1)C6-H9 33, 34 1.979540765 - -0.511763395
18 BD(1)C7-H8 35, 36 1.979074409 - -0.509862255
19 CR(1)C1 37 1.999297865 - -10.024053430
20 CR(1)C2 38 1.999037732 - -10.036216750
21 CR(1)C3 39 1.999037662 - -10.021012926
22 CR(1)C4 40 1.999151498 - -10.026002328
23 CR(1)C5 41 1.999146137 - -10.024346159
24 CR(1)C6 42 1.999151495 - -10.026002320
25 CR(1)C7 43 1.999037660 - -10.021012935
26 RY*(1)C1 44 0.003437756 - 0.675855534
27 RY*(2)C1 45 0.000864743 - 1.045350286
28 RY*(3)C1 46 0.000457802 - 1.885811317
29 RY*(4)C1 47 0.000329088 - 0.895446389
30 RY*(5)C1 48 0.000247542 - 0.932768234
31 RY*(6)C1 49 0.000097005 - 2.016148805
32 RY*(7)C1 50 0.000082836 - 1.217279699
33 RY*(8)C1 51 0.000015198 - 0.831518473
34 RY*(9)C1 52 0.000008060 - 0.627953782
35 RY*(10)C1 53 0.000001306 - 3.075348697
36 RY*(11)C1 54 0.000001639 - 1.619356837
37 RY*(12)C1 55 0.000001184 - 2.874320273
38 RY*(13)C1 56 0.000010810 - 1.265136867
39 RY*(14)C1 57 0.000001291 - 2.709592118
40 RY*(15)C1 58 0.000001156 - 22.895499421
41 RY*(16)C1 59 0.000000064 - 3.525008484
42 RY*(17)C1 60 0.000001678 - 0.225949875
43 RY*(18)C1 61 0.000009559 - 2.758947895
44 RY*(19)C1 62 0.000005375 - 1.404475654
45 RY*(20)C1 63 0.000005688 - 3.260245784
46 RY*(21)C1 64 0.000008224 - 1.843421004
47 RY*(22)C1 65 0.000006007 - 3.079437222
48 RY*(1)C2 66 0.006743378 - 1.315401838
49 RY*(2)C2 67 0.002994866 - 1.162478461
50 RY*(3)C2 68 0.001571120 - 0.864534733
51 RY*(4)C2 69 0.001109614 - 2.529535496
52 RY*(5)C2 70 0.001031115 - 2.039601599
53 RY*(6)C2 71 0.000418204 - 1.329156616
54 RY*(7)C2 72 0.000424491 - 3.154544986
55 RY*(8)C2 73 0.000201680 - 1.761853827
56 RY*(9)C2 74 0.000141313 - 1.738170981
57 RY*(10)C2 75 0.000111449 - 3.614273140
58 RY*(11)C2 76 0.000085943 - 2.226661599
59 RY*(12)C2 77 0.000073466 - 2.574684708
60 RY*(13)C2 78 0.000039342 - 3.296045775
61 RY*(14)C2 79 0.000041711 - 2.425499704
62 RY*(15)C2 80 0.000003820 - 1.572204881
63 RY*(16)C2 81 0.000003420 - 2.062427000
64 RY*(17)C2 82 0.000000002 - 2.711957074
65 RY*(18)C2 83 0.000002899 - 1.425276225
66 RY*(19)C2 84 0.000000388 - 19.482134104
67 RY*(20)C2 85 0.000001253 - 3.446189919
68 RY*(21)C2 86 0.000000036 - 0.792316716
69 RY*(22)C2 87 0.000000003 - 2.284750690
70 RY*(1)C3 88 0.006271358 - 1.310093834
71 RY*(2)C3 89 0.002114790 - 1.137060831
72 RY*(3)C3 90 0.000977240 - 0.646852297
73 RY*(4)C3 91 0.000901957 - 1.589819492
74 RY*(5)C3 92 0.000523722 - 1.632361652
75 RY*(6)C3 93 0.000368711 - 2.860547635
76 RY*(7)C3 94 0.000274790 - 1.919418043
77 RY*(8)C3 95 0.000167734 - 2.029818198
78 RY*(9)C3 96 0.000083457 - 1.184219502
79 RY*(10)C3 97 0.000067594 - 1.538807994
80 RY*(11)C3 98 0.000040902 - 2.080317567
81 RY*(12)C3 99 0.000025843 - 3.608634682
82 RY*(13)C3 100 0.000009917 - 1.185576057
83 RY*(14)C3 101 0.000019915 - 3.325228951
84 RY*(15)C3 102 0.000001025 - 2.114355582
85 RY*(16)C3 103 0.000000222 - 2.854110854
86 RY*(17)C3 104 0.000004714 - 3.108955037
87 RY*(18)C3 105 0.000000101 - 0.416609481
88 RY*(19)C3 106 0.000000012 - 2.871129592
89 RY*(20)C3 107 0.000001778 - 3.286053492
90 RY*(21)C3 108 0.000001878 - 19.502000156
91 RY*(22)C3 109 0.000007274 - 2.267699743
92 RY*(1)C4 110 0.006718366 - 1.249473523
93 RY*(2)C4 111 0.002254298 - 1.331132573
94 RY*(3)C4 112 0.000899678 - 0.491094746
95 RY*(4)C4 113 0.000749994 - 1.704349332
96 RY*(5)C4 114 0.000563098 - 1.729690604
97 RY*(6)C4 115 0.000397430 - 2.926233635
98 RY*(7)C4 116 0.000208057 - 2.032956460
99 RY*(8)C4 117 0.000111453 - 1.822618177
100 RY*(9)C4 118 0.000056016 - 2.178997779
101 RY*(10)C4 119 0.000054377 - 1.832348657
102 RY*(11)C4 120 0.000035275 - 2.630304930
103 RY*(12)C4 121 0.000020422 - 2.829066414
104 RY*(13)C4 122 0.000006467 - 2.316182030
105 RY*(14)C4 123 0.000002062 - 1.566298184
106 RY*(15)C4 124 0.000000501 - 1.458871650
107 RY*(16)C4 125 0.000000042 - 2.754695985
108 RY*(17)C4 126 0.000000116 - 0.435328779
109 RY*(18)C4 127 0.000000716 - 2.791238080
110 RY*(19)C4 128 0.000000947 - 20.363014250
111 RY*(20)C4 129 0.000001562 - 3.197059279
112 RY*(21)C4 130 0.000003511 - 1.972636836
113 RY*(22)C4 131 0.000001775 - 2.371873743
114 RY*(1)C5 132 0.006464555 - 1.290227275
115 RY*(2)C5 133 0.002179410 - 1.360310836
116 RY*(3)C5 134 0.001033933 - 0.451480792
117 RY*(4)C5 135 0.000711948 - 1.331691596
118 RY*(5)C5 136 0.000655609 - 1.892908402
119 RY*(6)C5 137 0.000356987 - 3.074474941
120 RY*(7)C5 138 0.000203022 - 1.769532325
121 RY*(8)C5 139 0.000120491 - 1.436551066
122 RY*(9)C5 140 0.000069780 - 2.404603846
123 RY*(10)C5 141 0.000058800 - 2.683768209
124 RY*(11)C5 142 0.000023543 - 3.015372658
125 RY*(12)C5 143 0.000012408 - 2.046408349
126 RY*(13)C5 144 0.000000184 - 1.295897591
127 RY*(14)C5 145 0.000000025 - 2.948075317
128 RY*(15)C5 146 0.000001256 - 0.402452649
129 RY*(16)C5 147 0.000000293 - 1.413831103
130 RY*(17)C5 148 0.000004072 - 2.951840409
131 RY*(18)C5 149 0.000000033 - 2.793582646
132 RY*(19)C5 150 0.000000523 - 19.077582776
133 RY*(20)C5 151 0.000003427 - 3.352660108
134 RY*(21)C5 152 0.000000888 - 2.108636109
135 RY*(22)C5 153 0.000002876 - 2.905048903
136 RY*(1)C6 154 0.006718366 - 1.249473872
137 RY*(2)C6 155 0.002254301 - 1.331132438
138 RY*(3)C6 156 0.000876258 - 0.453616519
139 RY*(4)C6 157 0.000749861 - 1.701450201
140 RY*(5)C6 158 0.000563030 - 1.729407451
141 RY*(6)C6 159 0.000406524 - 2.967771807
142 RY*(7)C6 160 0.000208070 - 2.032900292
143 RY*(8)C6 161 0.000111453 - 1.822641930
144 RY*(9)C6 162 0.000061126 - 1.428704276
145 RY*(10)C6 163 0.000044106 - 2.123523060
146 RY*(11)C6 164 0.000040446 - 3.088918240
147 RY*(12)C6 165 0.000020422 - 2.829070831
148 RY*(13)C6 166 0.000001838 - 1.933166483
149 RY*(14)C6 167 0.000002355 - 1.490353705
150 RY*(15)C6 168 0.000000314 - 1.530982674
151 RY*(16)C6 169 0.000000050 - 2.757637849
152 RY*(17)C6 170 0.000000112 - 0.440313276
153 RY*(18)C6 171 0.000000749 - 2.793386386
154 RY*(19)C6 172 0.000004010 - 2.096837910
155 RY*(20)C6 173 0.000001399 - 3.152202702
156 RY*(21)C6 174 0.000005647 - 3.243221166
157 RY*(22)C6 175 0.000001225 - 19.788855232
158 RY*(1)C7 176 0.006271493 - 1.310095652
159 RY*(2)C7 177 0.002114694 - 1.136980908
160 RY*(3)C7 178 0.000964929 - 0.758986526
161 RY*(4)C7 179 0.000895695 - 1.441659877
162 RY*(5)C7 180 0.000521626 - 1.621754534
163 RY*(6)C7 181 0.000379617 - 2.909791945
164 RY*(7)C7 182 0.000273388 - 1.930228454
165 RY*(8)C7 183 0.000167715 - 2.027672963
166 RY*(9)C7 184 0.000083360 - 1.185265189
167 RY*(10)C7 185 0.000067355 - 1.535883784
168 RY*(11)C7 186 0.000040860 - 2.073437540
169 RY*(12)C7 187 0.000026720 - 3.608128556
170 RY*(13)C7 188 0.000010005 - 1.176214562
171 RY*(14)C7 189 0.000018928 - 3.314344567
172 RY*(15)C7 190 0.000001123 - 2.127082613
173 RY*(16)C7 191 0.000000262 - 2.850849193
174 RY*(17)C7 192 0.000004667 - 3.147467286
175 RY*(18)C7 193 0.000000165 - 0.399025806
176 RY*(19)C7 194 0.000000014 - 2.870252762
177 RY*(20)C7 195 0.000001617 - 3.230512693
178 RY*(21)C7 196 0.000001963 - 19.551472656
179 RY*(22)C7 197 0.000007216 - 2.262657479
180 RY*(1)H8 198 0.000695022 - 1.249166223
181 RY*(2)H8 199 0.000195580 - 1.942450704
182 RY*(3)H8 200 0.000155806 - 2.127006049
183 RY*(4)H8 201 0.000044512 - 2.581316774
184 RY*(5)H8 202 0.000046472 - 2.608550029
185 RY*(1)H9 203 0.000613461 - 1.107424631
186 RY*(2)H9 204 0.000201024 - 1.921001186
187 RY*(3)H9 205 0.000159112 - 2.160387157
188 RY*(4)H9 206 0.000047969 - 2.589199660
189 RY*(5)H9 207 0.000042909 - 2.642526057
190 RY*(1)H10 208 0.000490546 - 1.168201367
191 RY*(2)H10 209 0.000207008 - 1.922286353
192 RY*(3)H10 210 0.000155559 - 2.134706782
193 RY*(4)H10 211 0.000048893 - 2.550003582
194 RY*(5)H10 212 0.000030922 - 2.651348378
195 RY*(1)H11 213 0.000613461 - 1.107424631
196 RY*(2)H11 214 0.000201024 - 1.921001186
197 RY*(3)H11 215 0.000159112 - 2.160387157
198 RY*(4)H11 216 0.000047969 - 2.589199660
199 RY*(5)H11 217 0.000042909 - 2.642526057
200 RY*(1)H12 218 0.000695022 - 1.249166223
201 RY*(2)H12 219 0.000195580 - 1.942450704
202 RY*(3)H12 220 0.000155806 - 2.127006049
203 RY*(4)H12 221 0.000044512 - 2.581316773
204 RY*(5)H12 222 0.000046472 - 2.608550029
205 RY*(1)H13 223 0.000794224 - 0.728771560
206 RY*(2)H13 224 0.000139810 - 2.020923340
207 RY*(3)H13 225 0.000101406 - 1.946497786
208 RY*(4)H13 226 0.000052469 - 2.322926948
209 RY*(5)H13 227 0.000047259 - 2.616852825
210 RY*(1)H14 228 0.000770979 - 0.811303263
211 RY*(2)H14 229 0.000121609 - 2.061380186
212 RY*(3)H14 230 0.000097833 - 1.981469066
213 RY*(4)H14 231 0.000067125 - 2.296785697
214 RY*(5)H14 232 0.000030228 - 2.553362361
215 RY*(1)H15 233 0.000770979 - 0.811303263
216 RY*(2)H15 234 0.000121609 - 2.061380186
217 RY*(3)H15 235 0.000097833 - 1.981469066
218 RY*(4)H15 236 0.000067125 - 2.296785698
219 RY*(5)H15 237 0.000030228 - 2.553362360
220 BD*(1)C1-C2 0.016380577 - 0.417077803
221 BD*(1)C1-H13 0.010715446 - 0.390757864
222 BD*(1)C1-H14 0.005624686 - 0.396663005
223 BD*(1)C1-H15 0.005624686 - 0.396663006
224 BD*(1)C2-C3 0.024200080 - 0.578389556
225 BD*(2)C2-C3 0.346229123 - 0.039724808
226 BD*(1)C2-C7 0.024199685 - 0.578389028
227 BD*(1)C3-C4 0.015667741 - 0.578378053
228 BD*(1)C3-H12 0.014888732 - 0.434867349
229 BD*(1)C4-C5 0.016389995 - 0.577720329
230 BD*(2)C4-C5 0.339184196 - 0.034144488
231 BD*(1)C4-H11 0.013955761 - 0.437483145
232 BD*(1)C5-C6 0.016389120 - 0.577721925
233 BD*(1)C5-H10 0.014156475 - 0.439132391
234 BD*(1)C6-C7 0.015667747 - 0.578378048
235 BD*(2)C6-C7 0.333859566 - 0.034331803
236 BD*(1)C6-H9 0.013955352 - 0.437483427
237 BD*(1)C7-H8 0.014889136 - 0.434868506

Quote

IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848)