WebMO Job Summary

238675: C5H5N pyridine, 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 C5H5N
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -248.35794424 Hartree
Dipole Moment 2.3120 Debye
Server class (239579)
CPU time 30.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.0684175 0.20242061927
b 5.8521376 0.19520629835
c 2.9791577 0.09937400427

Partial Charges

Atom Symbol Charge
1 C -0.025055  
2 C -0.009567  
3 C -0.097160  
4 C -0.009567  
5 C -0.025055  
6 N -0.298083  
7 H 0.095948  
8 H 0.090815  
9 H 0.090958  
10 H 0.090815  
11 H 0.095948  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -14.31488
2 B2 2 - -10.21168
3 A1 2 - -10.21168
4 A1 2 - -10.19835
5 B2 2 - -10.1884
6 A1 2 - -10.18837
7 A1 2 - -0.95127
8 A1 2 - -0.81451
9 B2 2 - -0.7709
10 B2 2 - -0.63914
11 A1 2 - -0.63741
12 A1 2 - -0.53857
13 B2 2 - -0.49161
14 A1 2 - -0.47844
15 B2 2 - -0.43845
16 A1 2 - -0.41381
17 B1 2 - -0.40778
18 B2 2 - -0.37413
19 B1 2 - -0.29861
20 A2 2 - -0.27377
21 A1 2 - -0.26562
22 B1 0 - -0.04076
23 A2 0 - -0.02745
24 A1 0 - 0.00039
25 B2 0 - 0.01956
26 A1 0 - 0.02719
27 B2 0 - 0.04649
28 A1 0 - 0.05069
29 B1 0 - 0.054
30 A1 0 - 0.06188
31 B1 0 - 0.08499
32 A2 0 - 0.0852
33 A1 0 - 0.09423
34 B2 0 - 0.0972
35 B1 0 - 0.11776
36 B2 0 - 0.13587
37 A2 0 - 0.1388
38 A1 0 - 0.13891
39 B2 0 - 0.14473
40 A1 0 - 0.14916
41 B1 0 - 0.15692
42 A1 0 - 0.16582
43 B2 0 - 0.19427
44 A1 0 - 0.19938
45 B2 0 - 0.20165
46 A1 0 - 0.20722
47 B2 0 - 0.20893
48 B2 0 - 0.22394
49 A1 0 - 0.2318
50 B1 0 - 0.24367
51 A1 0 - 0.2493
52 A1 0 - 0.27507
53 B2 0 - 0.29644
54 A1 0 - 0.30504
55 B2 0 - 0.31567
56 A1 0 - 0.31639
57 B2 0 - 0.32604
58 A1 0 - 0.42711
59 B1 0 - 0.45311
60 B2 0 - 0.47532
61 A1 0 - 0.47947
62 B2 0 - 0.50277
63 A1 0 - 0.50824
64 B1 0 - 0.52204
65 A2 0 - 0.52612
66 B2 0 - 0.54416
67 B1 0 - 0.55862
68 A1 0 - 0.56503
69 A2 0 - 0.60007
70 A1 0 - 0.60944
71 B2 0 - 0.61224
72 B1 0 - 0.61887
73 A1 0 - 0.62333
74 B2 0 - 0.63334
75 A2 0 - 0.64986
76 A1 0 - 0.68447
77 B2 0 - 0.72363
78 A1 0 - 0.73087
79 A1 0 - 0.75781
80 A2 0 - 0.76926
81 B2 0 - 0.78175
82 B1 0 - 0.78246
83 B2 0 - 0.80173
84 A1 0 - 0.80351
85 B2 0 - 0.80895
86 A1 0 - 0.82271
87 A1 0 - 0.84614
88 B1 0 - 0.85392
89 A2 0 - 0.87198
90 B1 0 - 0.9145
91 B2 0 - 0.91683
92 A1 0 - 0.92689
93 A1 0 - 0.99064
94 B2 0 - 1.0461
95 A2 0 - 1.12947
96 A1 0 - 1.13792
97 B2 0 - 1.15894
98 B1 0 - 1.17552
99 B1 0 - 1.25046
100 A1 0 - 1.27873
101 A1 0 - 1.31597
102 B2 0 - 1.31621
103 A2 0 - 1.31651
104 A1 0 - 1.34039
105 B2 0 - 1.35876
106 A1 0 - 1.40633
107 B2 0 - 1.40643
108 A1 0 - 1.4603
109 B1 0 - 1.47109
110 B2 0 - 1.49006
111 A1 0 - 1.49408
112 B2 0 - 1.52344
113 B2 0 - 1.5872
114 A1 0 - 1.61214
115 B1 0 - 1.642
116 A2 0 - 1.71516
117 A2 0 - 1.81178
118 A1 0 - 1.84021
119 B1 0 - 1.8783
120 B2 0 - 1.92069
121 A1 0 - 1.96858
122 A2 0 - 2.00696
123 B2 0 - 2.14839
124 B1 0 - 2.15371
125 A1 0 - 2.21906
126 B2 0 - 2.36428
127 A1 0 - 2.38361
128 B2 0 - 2.48232
129 A1 0 - 2.49122
130 B2 0 - 2.64286
131 A1 0 - 2.65573
132 A1 0 - 2.68821
133 B1 0 - 2.68939
134 A1 0 - 2.73652
135 B2 0 - 2.74309
136 B2 0 - 2.78938
137 A1 0 - 2.80445
138 A2 0 - 2.81061
139 B1 0 - 2.81299
140 A2 0 - 2.83015
141 B2 0 - 2.99237
142 B1 0 - 3.00789
143 B2 0 - 3.0573
144 A2 0 - 3.09014
145 A1 0 - 3.09059
146 B1 0 - 3.11092
147 B2 0 - 3.18472
148 A1 0 - 3.19845
149 B2 0 - 3.25648
150 B1 0 - 3.26082
151 A1 0 - 3.26504
152 A2 0 - 3.27173
153 B1 0 - 3.33103
154 A1 0 - 3.401
155 A2 0 - 3.4098
156 B2 0 - 3.41419
157 A1 0 - 3.5101
158 A1 0 - 3.53936
159 A2 0 - 3.56076
160 B2 0 - 3.56107
161 A1 0 - 3.56335
162 B1 0 - 3.57735
163 B1 0 - 3.58601
164 A2 0 - 3.66294
165 B2 0 - 3.67478
166 A1 0 - 3.6861
167 B2 0 - 3.74325
168 A1 0 - 3.78134
169 B2 0 - 3.79049
170 A1 0 - 3.84436
171 A1 0 - 3.8866
172 B2 0 - 3.95478
173 B1 0 - 3.95547
174 B2 0 - 3.96923
175 A1 0 - 3.99898
176 A1 0 - 4.42396
177 B2 0 - 4.5332
178 A1 0 - 4.55495
179 A1 0 - 4.83107
180 B2 0 - 4.96778
181 B1 0 - 5.00817
182 A2 0 - 5.06633
183 A1 0 - 5.14032
184 B2 0 - 5.23438
185 A1 0 - 5.62112
186 B2 0 - 5.64414
187 A1 0 - 23.73678
188 B2 0 - 23.99958
189 A1 0 - 24.00346
190 B2 0 - 24.03926
191 A1 0 - 24.08734
192 A1 0 - 35.65883
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.05526  
2 C -0.24427  
3 C -0.16827  
4 C -0.24427  
5 C 0.05526  
6 N -0.45793  
7 H 0.18673  
8 H 0.21122  
9 H 0.20832  
10 H 0.21122  
11 H 0.18673  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999208567 - -10.074475042
2 C1 Val(2S) 0.920563939 - -0.172193788
3 C1 Ryd(3S) 0.002265417 - 0.966476510
4 C1 Ryd(4S) 0.000167009 - 1.378902026
5 C1 Ryd(5S) 0.000008848 - 21.168576588
6 C1 Val(2p) 0.924255043 - -0.120775639
7 C1 Ryd(4p) 0.001493812 - 0.541342717
8 C1 Ryd(3p) 0.000199480 - 0.281534408
9 C1 Ryd(5p) 0.000061332 - 2.685533175
10 C1 Val(2p) 1.027109798 - -0.049798878
11 C1 Ryd(4p) 0.008565689 - 0.975761404
12 C1 Ryd(3p) 0.000364818 - 0.323866484
13 C1 Ryd(5p) 0.000120214 - 3.237462259
14 C1 Val(2p) 1.044834263 - -0.050477955
15 C1 Ryd(4p) 0.009336507 - 0.913164809
16 C1 Ryd(3p) 0.000657652 - 0.344138617
17 C1 Ryd(5p) 0.000191354 - 3.129790649
18 C1 Ryd(3d) 0.000493354 - 1.891095728
19 C1 Ryd(4d) 0.000076174 - 2.418289802
20 C1 Ryd(3d) 0.000337049 - 1.918603939
21 C1 Ryd(4d) 0.000055711 - 2.495708756
22 C1 Ryd(3d) 0.001175418 - 2.409240500
23 C1 Ryd(4d) 0.000593413 - 3.183104069
24 C1 Ryd(3d) 0.000973950 - 2.137541302
25 C1 Ryd(4d) 0.000183374 - 2.817159615
26 C1 Ryd(3d) 0.000999320 - 2.547892423
27 C1 Ryd(4d) 0.000445518 - 3.085262652
28 C2 Cor(1S) 1.999134422 - -10.043037475
29 C2 Val(2S) 0.965149648 - -0.189072043
30 C2 Ryd(3S) 0.001379222 - 0.831851375
31 C2 Ryd(4S) 0.000081307 - 1.528355828
32 C2 Ryd(5S) 0.000006214 - 21.452469029
33 C2 Val(2p) 1.010444284 - -0.125572176
34 C2 Ryd(4p) 0.001266820 - 0.492097145
35 C2 Ryd(3p) 0.000252948 - 0.330400897
36 C2 Ryd(5p) 0.000034702 - 2.710748795
37 C2 Val(2p) 1.152388095 - -0.071166893
38 C2 Ryd(4p) 0.005124669 - 1.007995065
39 C2 Ryd(3p) 0.000361217 - 0.380946885
40 C2 Ryd(5p) 0.000084420 - 3.362564059
41 C2 Val(2p) 1.098004016 - -0.072563606
42 C2 Ryd(4p) 0.004952907 - 0.879747350
43 C2 Ryd(3p) 0.000385509 - 0.452594532
44 C2 Ryd(5p) 0.000169442 - 3.373169577
45 C2 Ryd(3d) 0.000342230 - 1.398272745
46 C2 Ryd(4d) 0.000055560 - 2.907959792
47 C2 Ryd(3d) 0.000214976 - 1.457713103
48 C2 Ryd(4d) 0.000085186 - 2.951407529
49 C2 Ryd(3d) 0.000853443 - 2.106408422
50 C2 Ryd(4d) 0.000662157 - 3.512230602
51 C2 Ryd(3d) 0.001190796 - 1.777615802
52 C2 Ryd(4d) 0.000244749 - 3.253562201
53 C2 Ryd(3d) 0.001041332 - 2.208669312
54 C2 Ryd(4d) 0.000360184 - 3.419837079
55 C3 Cor(1S) 1.999147890 - -10.051079567
56 C3 Val(2S) 0.956756649 - -0.187060047
57 C3 Ryd(3S) 0.001391725 - 1.084014119
58 C3 Ryd(4S) 0.000082864 - 1.760526010
59 C3 Ryd(5S) 0.000005166 - 20.830088221
60 C3 Val(2p) 0.953775651 - -0.126421435
61 C3 Ryd(4p) 0.000671477 - 0.504344899
62 C3 Ryd(3p) 0.000221550 - 0.332747378
63 C3 Ryd(5p) 0.000021020 - 2.701812272
64 C3 Val(2p) 1.065900704 - -0.070039368
65 C3 Ryd(4p) 0.004431164 - 0.767346746
66 C3 Ryd(3p) 0.000441672 - 0.468609580
67 C3 Ryd(5p) 0.000180563 - 3.433282624
68 C3 Val(2p) 1.172609531 - -0.072756329
69 C3 Ryd(4p) 0.007318841 - 1.070033250
70 C3 Ryd(3p) 0.000232570 - 0.289586001
71 C3 Ryd(5p) 0.000060900 - 3.445306468
72 C3 Ryd(3d) 0.000149786 - 1.419847012
73 C3 Ryd(4d) 0.000163641 - 3.014346175
74 C3 Ryd(3d) 0.000388894 - 1.312451199
75 C3 Ryd(4d) 0.000032101 - 2.926641993
76 C3 Ryd(3d) 0.000772446 - 2.039120499
77 C3 Ryd(4d) 0.000404528 - 3.480680473
78 C3 Ryd(3d) 0.001308571 - 2.026224644
79 C3 Ryd(4d) 0.000161785 - 3.319093896
80 C3 Ryd(3d) 0.000835877 - 1.780552534
81 C3 Ryd(4d) 0.000800953 - 3.471652332
82 C4 Cor(1S) 1.999134422 - -10.043037475
83 C4 Val(2S) 0.965149648 - -0.189072043
84 C4 Ryd(3S) 0.001379222 - 0.831851376
85 C4 Ryd(4S) 0.000081307 - 1.528355909
86 C4 Ryd(5S) 0.000006214 - 21.452468948
87 C4 Val(2p) 1.010444284 - -0.125572176
88 C4 Ryd(4p) 0.001266820 - 0.492097145
89 C4 Ryd(3p) 0.000252948 - 0.330400897
90 C4 Ryd(5p) 0.000034702 - 2.710748796
91 C4 Val(2p) 1.152388095 - -0.071166893
92 C4 Ryd(4p) 0.005124669 - 1.007995065
93 C4 Ryd(3p) 0.000361217 - 0.380946885
94 C4 Ryd(5p) 0.000084420 - 3.362564059
95 C4 Val(2p) 1.098004016 - -0.072563606
96 C4 Ryd(4p) 0.004952907 - 0.879747350
97 C4 Ryd(3p) 0.000385509 - 0.452594532
98 C4 Ryd(5p) 0.000169442 - 3.373169577
99 C4 Ryd(3d) 0.000342230 - 1.398272745
100 C4 Ryd(4d) 0.000055560 - 2.907959793
101 C4 Ryd(3d) 0.000214976 - 1.457713102
102 C4 Ryd(4d) 0.000085186 - 2.951407529
103 C4 Ryd(3d) 0.000853443 - 2.106408422
104 C4 Ryd(4d) 0.000662157 - 3.512230602
105 C4 Ryd(3d) 0.001190796 - 1.777615801
106 C4 Ryd(4d) 0.000244749 - 3.253562201
107 C4 Ryd(3d) 0.001041332 - 2.208669312
108 C4 Ryd(4d) 0.000360184 - 3.419837079
109 C5 Cor(1S) 1.999208567 - -10.074475042
110 C5 Val(2S) 0.920563939 - -0.172193788
111 C5 Ryd(3S) 0.002265417 - 0.966476510
112 C5 Ryd(4S) 0.000167009 - 1.378902099
113 C5 Ryd(5S) 0.000008848 - 21.168576515
114 C5 Val(2p) 0.924255043 - -0.120775639
115 C5 Ryd(4p) 0.001493812 - 0.541342717
116 C5 Ryd(3p) 0.000199480 - 0.281534408
117 C5 Ryd(5p) 0.000061332 - 2.685533175
118 C5 Val(2p) 1.027109798 - -0.049798878
119 C5 Ryd(4p) 0.008565689 - 0.975761404
120 C5 Ryd(3p) 0.000364818 - 0.323866484
121 C5 Ryd(5p) 0.000120214 - 3.237462259
122 C5 Val(2p) 1.044834263 - -0.050477955
123 C5 Ryd(4p) 0.009336507 - 0.913164809
124 C5 Ryd(3p) 0.000657652 - 0.344138617
125 C5 Ryd(5p) 0.000191354 - 3.129790649
126 C5 Ryd(3d) 0.000493354 - 1.891095727
127 C5 Ryd(4d) 0.000076174 - 2.418289802
128 C5 Ryd(3d) 0.000337049 - 1.918603939
129 C5 Ryd(4d) 0.000055711 - 2.495708756
130 C5 Ryd(3d) 0.001175418 - 2.409240500
131 C5 Ryd(4d) 0.000593413 - 3.183104069
132 C5 Ryd(3d) 0.000973950 - 2.137541302
133 C5 Ryd(4d) 0.000183374 - 2.817159615
134 C5 Ryd(3d) 0.000999320 - 2.547892423
135 C5 Ryd(4d) 0.000445518 - 3.085262652
136 N6 Cor(1S) 1.999442558 - -14.125584875
137 N6 Val(2S) 1.372919352 - -0.517774213
138 N6 Ryd(3S) 0.001664973 - 1.187111060
139 N6 Ryd(4S) 0.000051727 - 1.437357215
140 N6 Ryd(5S) 0.000001489 - 35.394254753
141 N6 Val(2p) 1.159385486 - -0.181656617
142 N6 Ryd(3p) 0.000849649 - 0.576651295
143 N6 Ryd(4p) 0.000157136 - 0.666001065
144 N6 Ryd(5p) 0.000007393 - 3.796002573
145 N6 Val(2p) 1.205802043 - -0.165805798
146 N6 Ryd(4p) 0.003821868 - 1.061129732
147 N6 Ryd(3p) 0.000441988 - 0.869977244
148 N6 Ryd(5p) 0.000123900 - 4.614899957
149 N6 Val(2p) 1.684880938 - -0.219789875
150 N6 Ryd(3p) 0.009325572 - 0.673230472
151 N6 Ryd(4p) 0.000134927 - 0.814719272
152 N6 Ryd(5p) 0.000037912 - 4.223846930
153 N6 Ryd(3d) 0.000051141 - 1.394000288
154 N6 Ryd(4d) 0.000160933 - 5.004907329
155 N6 Ryd(3d) 0.003718045 - 1.299988911
156 N6 Ryd(4d) 0.000000741 - 4.936780926
157 N6 Ryd(3d) 0.005096763 - 2.068990361
158 N6 Ryd(4d) 0.000255804 - 5.204168366
159 N6 Ryd(3d) 0.002491792 - 1.707824995
160 N6 Ryd(4d) 0.000093996 - 5.087688925
161 N6 Ryd(3d) 0.006746055 - 1.464462927
162 N6 Ryd(4d) 0.000270274 - 5.080608191
163 H7 Val(1S) 0.812028556 - 0.029258567
164 H7 Ryd(2S) 0.000516501 - 0.858575037
165 H7 Ryd(3S) 0.000132450 - 2.150421294
166 H7 Ryd(2p) 0.000152490 - 1.885448311
167 H7 Ryd(2p) 0.000275151 - 2.784542482
168 H7 Ryd(2p) 0.000160769 - 2.612955469
169 H8 Val(1S) 0.787337964 - 0.035091389
170 H8 Ryd(2S) 0.000621009 - 1.011558323
171 H8 Ryd(3S) 0.000156921 - 1.969800996
172 H8 Ryd(2p) 0.000204978 - 1.914181800
173 H8 Ryd(2p) 0.000336365 - 2.823358857
174 H8 Ryd(2p) 0.000126762 - 2.595428757
175 H9 Val(1S) 0.790375421 - 0.032941262
176 H9 Ryd(2S) 0.000504031 - 1.007517491
177 H9 Ryd(3S) 0.000149416 - 1.993776109
178 H9 Ryd(2p) 0.000193097 - 1.900770239
179 H9 Ryd(2p) 0.000039934 - 2.520930222
180 H9 Ryd(2p) 0.000420336 - 2.853323624
181 H10 Val(1S) 0.787337964 - 0.035091389
182 H10 Ryd(2S) 0.000621009 - 1.011558324
183 H10 Ryd(3S) 0.000156921 - 1.969800996
184 H10 Ryd(2p) 0.000204978 - 1.914181800
185 H10 Ryd(2p) 0.000336365 - 2.823358857
186 H10 Ryd(2p) 0.000126762 - 2.595428757
187 H11 Val(1S) 0.812028556 - 0.029258567
188 H11 Ryd(2S) 0.000516501 - 0.858575037
189 H11 Ryd(3S) 0.000132450 - 2.150421294
190 H11 Ryd(2p) 0.000152490 - 1.885448311
191 H11 Ryd(2p) 0.000275151 - 2.784542482
192 H11 Ryd(2p) 0.000160769 - 2.612955469

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(38.85%)p1.57(61.05%)d0.00(0.10%) 0.989643591 - -0.079141059
2 BD(1)C2(C1) 2s(34.96%)p1.86(64.92%)d0.00(0.12%) 1.021213112 - -0.086497254
3 BD(1)C1(N6) 1s(31.83%)p2.14(68.05%)d0.00(0.12%) 0.819332630 - -0.022836792
4 BD(1)N6(C1) 6s(35.73%)p1.79(63.93%)d0.01(0.34%) 1.182860974 - -0.274700509
5 BD(2)C1(N6) 1s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.925179087 - -0.121288448
6 BD(2)N6(C1) 6s(0.00%)p1.00(99.67%)d0.00(0.33%) 1.163372781 - -0.182069266
7 BD(1)C1(H11) 1s(29.26%)p2.41(70.67%)d0.00(0.07%) 1.193793513 - -0.143163475
8 BD(1)H11(C1) 11s(99.96%)p0.00(0.04%) 0.812365422 - 0.031344138
9 BD(1)C2(C3) 2s(35.69%)p1.80(64.18%)d0.00(0.12%) 0.996253780 - -0.078184008
10 BD(1)C3(C2) 3s(35.57%)p1.81(64.32%)d0.00(0.11%) 0.999169433 - -0.080657332
11 BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.011490300 - -0.126490260
12 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.954531994 - -0.127012332
13 BD(1)C2(H10) 2s(29.22%)p2.42(70.74%)d0.00(0.04%) 1.205590690 - -0.147969025
14 BD(1)H10(C2) 10s(99.96%)p0.00(0.04%) 0.787702142 - 0.037296925
15 BD(1)C3(C4) 3s(35.57%)p1.81(64.32%)d0.00(0.11%) 0.999169433 - -0.080657332
16 BD(1)C4(C3) 4s(35.69%)p1.80(64.18%)d0.00(0.12%) 0.996253780 - -0.078184008
17 BD(1)C3(H9) 3s(28.75%)p2.48(71.20%)d0.00(0.05%) 1.204456413 - -0.150339899
18 BD(1)H9(C3) 9s(99.96%)p0.00(0.04%) 0.790743176 - 0.035032883
19 BD(1)C4(C5) 4s(34.96%)p1.86(64.92%)d0.00(0.12%) 1.021213112 - -0.086497254
20 BD(1)C5(C4) 5s(38.85%)p1.57(61.05%)d0.00(0.10%) 0.989643591 - -0.079141059
21 BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.011542540 - -0.127184565
22 BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.925319112 - -0.122870508
23 BD(1)C4(H8) 4s(29.22%)p2.42(70.74%)d0.00(0.04%) 1.205590690 - -0.147969025
24 BD(1)H8(C4) 8s(99.96%)p0.00(0.04%) 0.787702142 - 0.037296925
25 BD(1)C5(N6) 5s(31.83%)p2.14(68.05%)d0.00(0.12%) 0.819332630 - -0.022836792
26 BD(1)N6(C5) 6s(35.73%)p1.79(63.93%)d0.01(0.34%) 1.182860974 - -0.274700509
27 BD(1)C5(H7) 5s(29.26%)p2.41(70.67%)d0.00(0.07%) 1.193793513 - -0.143163475
28 BD(1)H7(C5) 7s(99.96%)p0.00(0.04%) 0.812365422 - 0.031344138
29 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999209882 - -10.074765481
30 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999136989 - -10.043361625
31 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999150742 - -10.051314235
32 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999136989 - -10.043361625
33 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999209882 - -10.074765481
34 CR(1)N6 s(100.00%) 1.999442331 - -14.126152651
35 LP(1)N6 s(28.50%)p2.50(71.19%)d0.01(0.31%) 1.919102510 - -0.342141463
36 RY*(1)C1 s(3.52%)p24.87(87.54%)d2.54(8.94%) 0.007841554 - 1.156161723
37 RY*(2)C1 s(0.18%)p99.99(97.22%)d14.29(2.60%) 0.005830645 - 1.153275488
38 RY*(3)C1 s(0.00%)p1.00(62.40%)d0.60(37.60%) 0.001310969 - 0.865101853
39 RY*(4)C1 s(18.89%)p2.10(39.67%)d2.19(41.44%) 0.001096883 - 1.369270954
40 RY*(5)C1 s(41.50%)p0.87(35.92%)d0.54(22.58%) 0.000526370 - 1.286871004
41 RY*(6)C1 s(0.00%)p1.00(15.98%)d5.26(84.02%) 0.000481900 - 2.204149278
42 RY*(7)C1 s(43.90%)p0.48(20.91%)d0.80(35.19%) 0.000222593 - 2.618513861
43 RY*(8)C1 s(7.20%)p1.69(12.14%)d11.21(80.67%) 0.000110952 - 1.794230612
44 RY*(9)C1 s(11.88%)p2.30(27.36%)d5.11(60.76%) 0.000076220 - 1.851517948
45 RY*(10)C1 s(20.16%)p1.35(27.12%)d2.62(52.72%) 0.000036555 - 4.761033801
46 RY*(11)C1 s(9.53%)p8.66(82.56%)d0.83(7.91%) 0.000010267 - 3.012235224
47 RY*(12)C1 s(27.00%)p2.37(63.89%)d0.34(9.11%) 0.000008106 - 2.366312727
48 RY*(13)C1 s(0.00%)p1.00(19.36%)d4.16(80.64%) 0.000000000 - 1.615935094
49 RY*(14)C1 s(0.00%)p1.00(5.35%)d17.68(94.65%) 0.000000000 - 2.350316031
50 RY*(15)C1 s(87.65%)p0.03(2.77%)d0.11(9.59%) 0.000000522 - 18.720995932
51 RY*(16)C1 s(0.00%)p1.00(1.52%)d64.92(98.48%) 0.000000000 - 2.123714340
52 RY*(17)C1 s(10.03%)p6.28(62.95%)d2.69(27.02%) 0.000002713 - 0.931960171
53 RY*(18)C1 s(0.00%)p1.00(98.00%)d0.02(2.00%) -0.000000000 - 2.735234054
54 RY*(19)C1 s(11.47%)p0.73(8.36%)d6.99(80.17%) 0.000005711 - 2.105797212
55 RY*(20)C1 s(6.66%)p1.46(9.72%)d12.55(83.62%) 0.000009476 - 2.607310192
56 RY*(21)C1 s(0.00%)p1.00(97.43%)d0.03(2.57%) 0.000000000 - 0.338170684
57 RY*(22)C1 s(0.49%)p45.05(22.11%)d99.99(77.40%) 0.000006887 - 2.855814199
58 RY*(1)C2 s(2.16%)p41.24(89.02%)d4.09(8.83%) 0.005515289 - 1.322937470
59 RY*(2)C2 s(0.71%)p99.99(98.22%)d1.51(1.07%) 0.001746353 - 1.455511814
60 RY*(3)C2 s(43.40%)p0.14(6.22%)d1.16(50.38%) 0.001053447 - 1.332318196
61 RY*(4)C2 s(0.00%)p1.00(74.53%)d0.34(25.47%) 0.000947444 - 0.570813282
62 RY*(5)C2 s(0.20%)p99.99(54.18%)d99.99(45.61%) 0.000634767 - 1.440022535
63 RY*(6)C2 s(0.00%)p1.00(1.62%)d60.59(98.38%) 0.000258962 - 2.684906211
64 RY*(7)C2 s(51.01%)p0.33(17.05%)d0.63(31.95%) 0.000138953 - 1.954584522
65 RY*(8)C2 s(24.63%)p1.69(41.59%)d1.37(33.78%) 0.000133774 - 1.445663743
66 RY*(9)C2 s(16.28%)p2.87(46.80%)d2.27(36.92%) 0.000079749 - 1.379478868
67 RY*(10)C2 s(12.06%)p3.31(39.97%)d3.98(47.96%) 0.000044801 - 2.679064359
68 RY*(11)C2 s(97.49%)p0.01(1.16%)d0.01(1.35%) 0.000001428 - 20.861524731
69 RY*(12)C2 s(7.62%)p6.97(53.06%)d5.16(39.32%) 0.000005929 - 2.266318044
70 RY*(13)C2 s(0.00%)p1.00(21.49%)d3.65(78.51%) 0.000000000 - 1.217993785
71 RY*(14)C2 s(0.00%)p1.00(0.45%)d99.99(99.55%) 0.000000000 - 2.541047633
72 RY*(15)C2 s(0.00%)p1.00(99.91%)d0.00(0.09%) -0.000000000 - 0.438882868
73 RY*(16)C2 s(0.00%)p1.00(2.71%)d35.92(97.29%) 0.000000000 - 2.038881005
74 RY*(17)C2 s(9.84%)p8.09(79.68%)d1.06(10.48%) 0.000006561 - 2.924429498
75 RY*(18)C2 s(21.42%)p0.88(18.81%)d2.79(59.77%) 0.000003536 - 2.701299781
76 RY*(19)C2 s(0.00%)p1.00(99.32%)d0.01(0.68%) -0.000000000 - 2.756993306
77 RY*(20)C2 s(1.41%)p6.93(9.77%)d62.99(88.82%) 0.000004038 - 3.389679736
78 RY*(21)C2 s(9.54%)p0.70(6.73%)d8.77(83.73%) 0.000005983 - 2.015269115
79 RY*(22)C2 s(2.35%)p16.17(37.92%)d25.47(59.73%) 0.000004572 - 2.360086602
80 RY*(1)C3 s(0.75%)p99.99(89.26%)d13.40(10.00%) 0.006805703 - 1.276656304
81 RY*(2)C3 s(0.00%)p1.00(99.36%)d0.01(0.64%) 0.002215988 - 1.305318658
82 RY*(3)C3 s(53.35%)p0.12(6.64%)d0.75(40.01%) 0.000794450 - 1.403712248
83 RY*(4)C3 s(0.00%)p1.00(49.42%)d1.02(50.58%) 0.000662830 - 1.410291327
84 RY*(5)C3 s(0.00%)p1.00(68.50%)d0.46(31.50%) 0.000520844 - 0.531549412
85 RY*(6)C3 s(0.00%)p1.00(1.44%)d68.50(98.56%) 0.000371280 - 3.052446476
86 RY*(7)C3 s(45.14%)p0.56(25.36%)d0.65(29.49%) 0.000152908 - 3.081490799
87 RY*(8)C3 s(4.99%)p1.88(9.36%)d17.16(85.65%) 0.000107728 - 1.698547887
88 RY*(9)C3 s(57.30%)p0.40(23.00%)d0.34(19.69%) 0.000071836 - 1.330764477
89 RY*(10)C3 s(0.00%)p1.00(62.52%)d0.60(37.48%) 0.000056651 - 2.065052365
90 RY*(11)C3 s(0.00%)p1.00(19.62%)d4.10(80.38%) 0.000020416 - 3.204719973
91 RY*(12)C3 s(21.95%)p3.27(71.72%)d0.29(6.33%) 0.000002023 - 2.806033215
92 RY*(13)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.327761355
93 RY*(14)C3 s(96.97%)p0.01(1.42%)d0.02(1.61%) 0.000000329 - 20.202902490
94 RY*(15)C3 s(0.00%)p1.00(28.62%)d2.49(71.38%) 0.000000000 - 1.139595359
95 RY*(16)C3 s(0.00%)p1.00(2.98%)d32.52(97.02%) 0.000000000 - 3.040750279
96 RY*(17)C3 s(0.00%)p1.00(99.11%)d0.01(0.89%) 0.000000000 - 0.372971536
97 RY*(18)C3 s(0.00%)p1.00(69.15%)d0.45(30.85%) 0.000000060 - 2.187661097
98 RY*(19)C3 s(0.00%)p1.00(99.39%)d0.01(0.61%) -0.000000000 - 2.747707406
99 RY*(20)C3 s(8.68%)p0.52(4.48%)d10.01(86.84%) 0.000001526 - 3.229574256
100 RY*(21)C3 s(5.48%)p10.90(59.73%)d6.35(34.79%) 0.000002826 - 0.627901091
101 RY*(22)C3 s(5.49%)p1.66(9.11%)d15.54(85.40%) 0.000003103 - 3.417524700
102 RY*(1)C4 s(2.16%)p41.24(89.02%)d4.09(8.83%) 0.005515289 - 1.322937470
103 RY*(2)C4 s(0.71%)p99.99(98.22%)d1.51(1.07%) 0.001746353 - 1.455511814
104 RY*(3)C4 s(43.40%)p0.14(6.22%)d1.16(50.38%) 0.001053447 - 1.332318198
105 RY*(4)C4 s(0.00%)p1.00(75.41%)d0.33(24.59%) 0.000877789 - 0.513118199
106 RY*(5)C4 s(0.20%)p99.99(54.18%)d99.99(45.61%) 0.000634767 - 1.440022535
107 RY*(6)C4 s(0.00%)p1.00(0.74%)d99.99(99.26%) 0.000276376 - 2.743295600
108 RY*(7)C4 s(51.00%)p0.33(17.05%)d0.63(31.95%) 0.000138953 - 1.954581969
109 RY*(8)C4 s(24.63%)p1.69(41.59%)d1.37(33.78%) 0.000133774 - 1.445666311
110 RY*(9)C4 s(16.28%)p2.87(46.80%)d2.27(36.92%) 0.000079749 - 1.379478909
111 RY*(10)C4 s(12.06%)p3.31(39.97%)d3.98(47.96%) 0.000044801 - 2.679064324
112 RY*(11)C4 s(97.49%)p0.01(1.16%)d0.01(1.35%) 0.000001428 - 20.861533264
113 RY*(12)C4 s(7.62%)p6.97(53.06%)d5.16(39.32%) 0.000005929 - 2.266321214
114 RY*(13)C4 s(0.00%)p1.00(22.70%)d3.40(77.30%) 0.000000000 - 1.239448587
115 RY*(14)C4 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000000000 - 2.545976114
116 RY*(15)C4 s(0.00%)p1.00(98.58%)d0.01(1.42%) 0.000000000 - 0.407890199
117 RY*(16)C4 s(0.00%)p1.00(2.82%)d34.49(97.18%) 0.000000000 - 2.042708400
118 RY*(17)C4 s(9.84%)p8.09(79.68%)d1.06(10.48%) 0.000006561 - 2.924423139
119 RY*(18)C4 s(21.42%)p0.88(18.81%)d2.79(59.77%) 0.000003536 - 2.701296835
120 RY*(19)C4 s(0.00%)p1.00(99.34%)d0.01(0.66%) 0.000000000 - 2.757775297
121 RY*(20)C4 s(1.41%)p6.93(9.77%)d62.99(88.82%) 0.000004038 - 3.389677597
122 RY*(21)C4 s(9.54%)p0.70(6.73%)d8.77(83.73%) 0.000005983 - 2.015269037
123 RY*(22)C4 s(2.35%)p16.17(37.92%)d25.47(59.73%) 0.000004572 - 2.360086398
124 RY*(1)C5 s(3.52%)p24.87(87.54%)d2.54(8.94%) 0.007841554 - 1.156161723
125 RY*(2)C5 s(0.18%)p99.99(97.22%)d14.29(2.60%) 0.005830645 - 1.153275488
126 RY*(3)C5 s(0.00%)p1.00(67.66%)d0.48(32.34%) 0.001143538 - 0.711911797
127 RY*(4)C5 s(18.89%)p2.10(39.67%)d2.19(41.44%) 0.001096883 - 1.369270953
128 RY*(5)C5 s(41.50%)p0.87(35.92%)d0.54(22.58%) 0.000526370 - 1.286871005
129 RY*(6)C5 s(0.00%)p1.00(10.70%)d8.34(89.30%) 0.000509306 - 2.358921394
130 RY*(7)C5 s(43.90%)p0.48(20.91%)d0.80(35.19%) 0.000222593 - 2.618513915
131 RY*(8)C5 s(7.20%)p1.69(12.14%)d11.21(80.67%) 0.000110952 - 1.794230594
132 RY*(9)C5 s(11.88%)p2.30(27.36%)d5.11(60.76%) 0.000076220 - 1.851517948
133 RY*(10)C5 s(20.16%)p1.35(27.12%)d2.62(52.72%) 0.000036555 - 4.761033796
134 RY*(11)C5 s(9.48%)p8.71(82.59%)d0.84(7.93%) 0.000010259 - 3.009791714
135 RY*(12)C5 s(27.00%)p2.37(63.89%)d0.34(9.11%) 0.000008106 - 2.366281825
136 RY*(13)C5 s(0.00%)p1.00(19.10%)d4.24(80.90%) 0.000000000 - 1.633695682
137 RY*(14)C5 s(0.00%)p1.00(5.52%)d17.12(94.48%) 0.000000000 - 2.337583197
138 RY*(15)C5 s(87.65%)p0.03(2.77%)d0.11(9.59%) 0.000000522 - 18.721052928
139 RY*(16)C5 s(0.00%)p1.00(1.54%)d63.90(98.46%) -0.000000000 - 2.115754939
140 RY*(17)C5 s(10.05%)p6.27(62.97%)d2.68(26.98%) 0.000002733 - 0.933002437
141 RY*(18)C5 s(0.00%)p1.00(98.07%)d0.02(1.93%) -0.000000000 - 2.738040238
142 RY*(19)C5 s(11.47%)p0.73(8.36%)d6.99(80.17%) 0.000005709 - 2.106065764
143 RY*(20)C5 s(6.69%)p1.45(9.67%)d12.50(83.63%) 0.000009465 - 2.608406303
144 RY*(21)C5 s(0.00%)p1.00(97.44%)d0.03(2.56%) -0.000000000 - 0.338296146
145 RY*(22)C5 s(0.49%)p45.05(22.11%)d99.99(77.40%) 0.000006887 - 2.855824658
146 RY*(1)N6 s(0.07%)p99.99(93.76%)d87.80(6.17%) 0.006539088 - 0.878213264
147 RY*(2)N6 s(0.00%)p1.00(96.37%)d0.04(3.63%) 0.001430876 - 1.151202392
148 RY*(3)N6 s(0.00%)p1.00(91.72%)d0.09(8.28%) 0.000717737 - 0.427894911
149 RY*(4)N6 s(51.11%)p0.15(7.49%)d0.81(41.41%) 0.000527662 - 1.642429995
150 RY*(5)N6 s(0.00%)p1.00(57.64%)d0.73(42.36%) 0.000475536 - 2.583411153
151 RY*(6)N6 s(0.00%)p1.00(0.14%)d99.99(99.86%) 0.000240007 - 4.296573160
152 RY*(7)N6 s(10.44%)p3.18(33.19%)d5.40(56.37%) 0.000174863 - 1.827592437
153 RY*(8)N6 s(37.00%)p0.11(4.13%)d1.59(58.87%) 0.000082167 - 1.704823236
154 RY*(9)N6 s(0.00%)p1.00(92.91%)d0.08(7.09%) 0.000055389 - 3.440079304
155 RY*(10)N6 s(0.00%)p1.00(12.75%)d6.84(87.25%) 0.000027253 - 2.766399397
156 RY*(11)N6 s(3.63%)p17.45(63.38%)d9.08(32.99%) 0.000017909 - 1.084888453
157 RY*(12)N6 s(7.93%)p11.36(90.07%)d0.25(2.00%) 0.000001814 - 3.966401677
158 RY*(13)N6 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 2.096220162
159 RY*(14)N6 s(88.53%)p0.03(2.40%)d0.10(9.07%) 0.000002361 - 1.301344240
160 RY*(15)N6 s(0.00%)p1.00(8.47%)d10.81(91.53%) 0.000000000 - 1.268197580
161 RY*(16)N6 s(0.00%)p1.00(0.03%)d99.99(99.97%) 0.000000000 - 4.932086574
162 RY*(17)N6 s(99.39%)p0.00(0.45%)d0.00(0.15%) 0.000000119 - 35.288180377
163 RY*(18)N6 s(0.00%)p1.00(40.75%)d1.45(59.25%) 0.000001138 - 3.867023755
164 RY*(19)N6 s(0.95%)p4.76(4.50%)d99.94(94.55%) 0.000000863 - 4.420525239
165 RY*(20)N6 s(0.99%)p1.16(1.16%)d98.53(97.85%) 0.000000102 - 4.956495851
166 RY*(21)N6 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.824445286
167 RY*(22)N6 s(0.00%)p1.00(99.97%)d0.00(0.03%) -0.000000000 - 3.829327362
168 RY*(1)H7 s(99.27%)p0.01(0.73%) 0.000521173 - 0.925685686
169 RY*(2)H7 s(89.61%)p0.12(10.39%) 0.000142808 - 2.287456553
170 RY*(3)H7 s(0.00%)p1.00(100.00%) 0.000152490 - 1.885448311
171 RY*(4)H7 s(9.92%)p9.08(90.08%) 0.000051048 - 2.502695771
172 RY*(5)H7 s(1.23%)p80.04(98.77%) 0.000032978 - 2.688570701
173 RY*(1)H8 s(99.28%)p0.01(0.72%) 0.000625455 - 1.074002842
174 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000204978 - 1.914181800
175 RY*(3)H8 s(94.66%)p0.06(5.34%) 0.000163785 - 2.085661345
176 RY*(4)H8 s(3.63%)p26.52(96.37%) 0.000043486 - 2.700632447
177 RY*(5)H8 s(2.47%)p39.43(97.53%) 0.000044153 - 2.537644762
178 RY*(1)H9 s(99.03%)p0.01(0.97%) 0.000508694 - 1.081898267
179 RY*(2)H9 s(0.00%)p1.00(100.00%) 0.000193097 - 1.900770239
180 RY*(3)H9 s(93.74%)p0.07(6.26%) 0.000157653 - 2.122544280
181 RY*(4)H9 s(0.00%)p1.00(100.00%) 0.000039934 - 2.520930222
182 RY*(5)H9 s(7.28%)p12.74(92.72%) 0.000039681 - 2.648083056
183 RY*(1)H10 s(99.28%)p0.01(0.72%) 0.000625455 - 1.074002842
184 RY*(2)H10 s(0.00%)p1.00(100.00%) 0.000204978 - 1.914181800
185 RY*(3)H10 s(94.66%)p0.06(5.34%) 0.000163785 - 2.085661345
186 RY*(4)H10 s(3.63%)p26.52(96.37%) 0.000043486 - 2.700632447
187 RY*(5)H10 s(2.47%)p39.43(97.53%) 0.000044153 - 2.537644762
188 RY*(1)H11 s(99.27%)p0.01(0.73%) 0.000521173 - 0.925685686
189 RY*(2)H11 s(89.61%)p0.12(10.39%) 0.000142808 - 2.287456553
190 RY*(3)H11 s(0.00%)p1.00(100.00%) 0.000152490 - 1.885448311
191 RY*(4)H11 s(9.92%)p9.08(90.08%) 0.000051048 - 2.502695771
192 RY*(5)H11 s(1.23%)p80.04(98.77%) 0.000032978 - 2.688570701

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.984782658 - -0.718862596
2 BD(1)C1-N6 3, 4 1.986348754 - -0.828959870
3 BD(2)C1-N6 5, 6 1.713669003 - -0.302769787
4 BD(1)C1-H11 7, 8 1.981372996 - -0.525054271
5 BD(1)C2-C3 9, 10 1.979388863 - -0.716747979
6 BD(2)C2-C3 11, 12 1.649846105 - -0.267749877
7 BD(1)C2-H10 13, 14 1.979363768 - -0.532363635
8 BD(1)C3-C4 15, 16 1.979388863 - -0.716747979
9 BD(1)C3-H9 17, 18 1.980461464 - -0.535560195
10 BD(1)C4-C5 19, 20 1.984782657 - -0.718862596
11 BD(2)C4-C5 21, 22 1.633980717 - -0.266115727
12 BD(1)C4-H8 23, 24 1.979363769 - -0.532363635
13 BD(1)C5-N6 25, 26 1.986348754 - -0.828959870
14 BD(1)C5-H7 27, 28 1.981372996 - -0.525054271
15 CR(1)C1 29 1.999209882 - -10.074765481
16 CR(1)C2 30 1.999136989 - -10.043361625
17 CR(1)C3 31 1.999150742 - -10.051314235
18 CR(1)C4 32 1.999136989 - -10.043361625
19 CR(1)C5 33 1.999209882 - -10.074765481
20 CR(1)N6 34 1.999442331 - -14.126152651
21 LP(1)N6 35 1.919102510 - -0.342141463
22 RY*(1)C1 36 0.007841554 - 1.156161723
23 RY*(2)C1 37 0.005830645 - 1.153275488
24 RY*(3)C1 38 0.001310969 - 0.865101853
25 RY*(4)C1 39 0.001096883 - 1.369270954
26 RY*(5)C1 40 0.000526370 - 1.286871004
27 RY*(6)C1 41 0.000481900 - 2.204149278
28 RY*(7)C1 42 0.000222593 - 2.618513861
29 RY*(8)C1 43 0.000110952 - 1.794230612
30 RY*(9)C1 44 0.000076220 - 1.851517948
31 RY*(10)C1 45 0.000036555 - 4.761033801
32 RY*(11)C1 46 0.000010267 - 3.012235224
33 RY*(12)C1 47 0.000008106 - 2.366312727
34 RY*(13)C1 48 0.000000000 - 1.615935094
35 RY*(14)C1 49 0.000000000 - 2.350316031
36 RY*(15)C1 50 0.000000522 - 18.720995932
37 RY*(16)C1 51 0.000000000 - 2.123714340
38 RY*(17)C1 52 0.000002713 - 0.931960171
39 RY*(18)C1 53 -0.000000000 - 2.735234054
40 RY*(19)C1 54 0.000005711 - 2.105797212
41 RY*(20)C1 55 0.000009476 - 2.607310192
42 RY*(21)C1 56 0.000000000 - 0.338170684
43 RY*(22)C1 57 0.000006887 - 2.855814199
44 RY*(1)C2 58 0.005515289 - 1.322937470
45 RY*(2)C2 59 0.001746353 - 1.455511814
46 RY*(3)C2 60 0.001053447 - 1.332318196
47 RY*(4)C2 61 0.000947444 - 0.570813282
48 RY*(5)C2 62 0.000634767 - 1.440022535
49 RY*(6)C2 63 0.000258962 - 2.684906211
50 RY*(7)C2 64 0.000138953 - 1.954584522
51 RY*(8)C2 65 0.000133774 - 1.445663743
52 RY*(9)C2 66 0.000079749 - 1.379478868
53 RY*(10)C2 67 0.000044801 - 2.679064359
54 RY*(11)C2 68 0.000001428 - 20.861524731
55 RY*(12)C2 69 0.000005929 - 2.266318044
56 RY*(13)C2 70 0.000000000 - 1.217993785
57 RY*(14)C2 71 0.000000000 - 2.541047633
58 RY*(15)C2 72 -0.000000000 - 0.438882868
59 RY*(16)C2 73 0.000000000 - 2.038881005
60 RY*(17)C2 74 0.000006561 - 2.924429498
61 RY*(18)C2 75 0.000003536 - 2.701299781
62 RY*(19)C2 76 -0.000000000 - 2.756993306
63 RY*(20)C2 77 0.000004038 - 3.389679736
64 RY*(21)C2 78 0.000005983 - 2.015269115
65 RY*(22)C2 79 0.000004572 - 2.360086602
66 RY*(1)C3 80 0.006805703 - 1.276656304
67 RY*(2)C3 81 0.002215988 - 1.305318658
68 RY*(3)C3 82 0.000794450 - 1.403712248
69 RY*(4)C3 83 0.000662830 - 1.410291327
70 RY*(5)C3 84 0.000520844 - 0.531549412
71 RY*(6)C3 85 0.000371280 - 3.052446476
72 RY*(7)C3 86 0.000152908 - 3.081490799
73 RY*(8)C3 87 0.000107728 - 1.698547887
74 RY*(9)C3 88 0.000071836 - 1.330764477
75 RY*(10)C3 89 0.000056651 - 2.065052365
76 RY*(11)C3 90 0.000020416 - 3.204719973
77 RY*(12)C3 91 0.000002023 - 2.806033215
78 RY*(13)C3 92 0.000000000 - 1.327761355
79 RY*(14)C3 93 0.000000329 - 20.202902490
80 RY*(15)C3 94 0.000000000 - 1.139595359
81 RY*(16)C3 95 0.000000000 - 3.040750279
82 RY*(17)C3 96 0.000000000 - 0.372971536
83 RY*(18)C3 97 0.000000060 - 2.187661097
84 RY*(19)C3 98 -0.000000000 - 2.747707406
85 RY*(20)C3 99 0.000001526 - 3.229574256
86 RY*(21)C3 100 0.000002826 - 0.627901091
87 RY*(22)C3 101 0.000003103 - 3.417524700
88 RY*(1)C4 102 0.005515289 - 1.322937470
89 RY*(2)C4 103 0.001746353 - 1.455511814
90 RY*(3)C4 104 0.001053447 - 1.332318198
91 RY*(4)C4 105 0.000877789 - 0.513118199
92 RY*(5)C4 106 0.000634767 - 1.440022535
93 RY*(6)C4 107 0.000276376 - 2.743295600
94 RY*(7)C4 108 0.000138953 - 1.954581969
95 RY*(8)C4 109 0.000133774 - 1.445666311
96 RY*(9)C4 110 0.000079749 - 1.379478909
97 RY*(10)C4 111 0.000044801 - 2.679064324
98 RY*(11)C4 112 0.000001428 - 20.861533264
99 RY*(12)C4 113 0.000005929 - 2.266321214
100 RY*(13)C4 114 0.000000000 - 1.239448587
101 RY*(14)C4 115 0.000000000 - 2.545976114
102 RY*(15)C4 116 0.000000000 - 0.407890199
103 RY*(16)C4 117 0.000000000 - 2.042708400
104 RY*(17)C4 118 0.000006561 - 2.924423139
105 RY*(18)C4 119 0.000003536 - 2.701296835
106 RY*(19)C4 120 0.000000000 - 2.757775297
107 RY*(20)C4 121 0.000004038 - 3.389677597
108 RY*(21)C4 122 0.000005983 - 2.015269037
109 RY*(22)C4 123 0.000004572 - 2.360086398
110 RY*(1)C5 124 0.007841554 - 1.156161723
111 RY*(2)C5 125 0.005830645 - 1.153275488
112 RY*(3)C5 126 0.001143538 - 0.711911797
113 RY*(4)C5 127 0.001096883 - 1.369270953
114 RY*(5)C5 128 0.000526370 - 1.286871005
115 RY*(6)C5 129 0.000509306 - 2.358921394
116 RY*(7)C5 130 0.000222593 - 2.618513915
117 RY*(8)C5 131 0.000110952 - 1.794230594
118 RY*(9)C5 132 0.000076220 - 1.851517948
119 RY*(10)C5 133 0.000036555 - 4.761033796
120 RY*(11)C5 134 0.000010259 - 3.009791714
121 RY*(12)C5 135 0.000008106 - 2.366281825
122 RY*(13)C5 136 0.000000000 - 1.633695682
123 RY*(14)C5 137 0.000000000 - 2.337583197
124 RY*(15)C5 138 0.000000522 - 18.721052928
125 RY*(16)C5 139 -0.000000000 - 2.115754939
126 RY*(17)C5 140 0.000002733 - 0.933002437
127 RY*(18)C5 141 -0.000000000 - 2.738040238
128 RY*(19)C5 142 0.000005709 - 2.106065764
129 RY*(20)C5 143 0.000009465 - 2.608406303
130 RY*(21)C5 144 -0.000000000 - 0.338296146
131 RY*(22)C5 145 0.000006887 - 2.855824658
132 RY*(1)N6 146 0.006539088 - 0.878213264
133 RY*(2)N6 147 0.001430876 - 1.151202392
134 RY*(3)N6 148 0.000717737 - 0.427894911
135 RY*(4)N6 149 0.000527662 - 1.642429995
136 RY*(5)N6 150 0.000475536 - 2.583411153
137 RY*(6)N6 151 0.000240007 - 4.296573160
138 RY*(7)N6 152 0.000174863 - 1.827592437
139 RY*(8)N6 153 0.000082167 - 1.704823236
140 RY*(9)N6 154 0.000055389 - 3.440079304
141 RY*(10)N6 155 0.000027253 - 2.766399397
142 RY*(11)N6 156 0.000017909 - 1.084888453
143 RY*(12)N6 157 0.000001814 - 3.966401677
144 RY*(13)N6 158 -0.000000000 - 2.096220162
145 RY*(14)N6 159 0.000002361 - 1.301344240
146 RY*(15)N6 160 0.000000000 - 1.268197580
147 RY*(16)N6 161 0.000000000 - 4.932086574
148 RY*(17)N6 162 0.000000119 - 35.288180377
149 RY*(18)N6 163 0.000001138 - 3.867023755
150 RY*(19)N6 164 0.000000863 - 4.420525239
151 RY*(20)N6 165 0.000000102 - 4.956495851
152 RY*(21)N6 166 0.000000000 - 0.824445286
153 RY*(22)N6 167 0.000000000 - 3.829327362
154 RY*(1)H7 168 0.000521173 - 0.925685686
155 RY*(2)H7 169 0.000142808 - 2.287456553
156 RY*(3)H7 170 0.000152490 - 1.885448311
157 RY*(4)H7 171 0.000051048 - 2.502695771
158 RY*(5)H7 172 0.000032978 - 2.688570701
159 RY*(1)H8 173 0.000625455 - 1.074002842
160 RY*(2)H8 174 0.000204978 - 1.914181800
161 RY*(3)H8 175 0.000163785 - 2.085661345
162 RY*(4)H8 176 0.000043486 - 2.700632447
163 RY*(5)H8 177 0.000044153 - 2.537644762
164 RY*(1)H9 178 0.000508694 - 1.081898267
165 RY*(2)H9 179 0.000193097 - 1.900770239
166 RY*(3)H9 180 0.000157653 - 2.122544280
167 RY*(4)H9 181 0.000039934 - 2.520930222
168 RY*(5)H9 182 0.000039681 - 2.648083056
169 RY*(1)H10 183 0.000625455 - 1.074002842
170 RY*(2)H10 184 0.000204978 - 1.914181800
171 RY*(3)H10 185 0.000163785 - 2.085661345
172 RY*(4)H10 186 0.000043486 - 2.700632447
173 RY*(5)H10 187 0.000044153 - 2.537644762
174 RY*(1)H11 188 0.000521173 - 0.925685686
175 RY*(2)H11 189 0.000142808 - 2.287456553
176 RY*(3)H11 190 0.000152490 - 1.885448311
177 RY*(4)H11 191 0.000051048 - 2.502695771
178 RY*(5)H11 192 0.000032978 - 2.688570701
179 BD*(1)C1-C2 0.026074044 - 0.553224283
180 BD*(1)C1-N6 0.015844849 - 0.531422569
181 BD*(2)C1-N6 0.374882864 - -0.000587927
182 BD*(1)C1-H11 0.024785939 - 0.413234934
183 BD*(1)C2-C3 0.016034348 - 0.557906639
184 BD*(2)C2-C3 0.316176189 - 0.014247286
185 BD*(1)C2-H10 0.013929064 - 0.421691536
186 BD*(1)C3-C4 0.016034348 - 0.557906639
187 BD*(1)C3-H9 0.014738126 - 0.420253179
188 BD*(1)C4-C5 0.026074044 - 0.553224283
189 BD*(2)C4-C5 0.302880935 - 0.016060655
190 BD*(1)C4-H8 0.013929064 - 0.421691536
191 BD*(1)C5-N6 0.015844849 - 0.531422569
192 BD*(1)C5-H7 0.024785939 - 0.413234934

Quote

COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE