WebMO Job Summary

93507: benzyl cyanide anion NBO, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C8H6N(1-)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -363.220059529 Hartree
Dipole Moment 6.1994 Debye
Server class (94268)
CPU time 23 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.7324382 0.15785714663
b 1.0117179 0.03374727659
c 0.8335241 0.02780337122

Partial Charges

Atom Symbol Charge
1 C -0.389027  
2 C 0.245722  
3 C -0.221419  
4 C -0.129200  
5 C -0.175504  
6 C -0.126195  
7 C -0.230547  
8 H 0.098452  
9 H 0.063790  
10 H 0.051698  
11 H 0.058918  
12 H 0.060119  
13 C 0.252470  
14 N -0.629159  
15 H 0.069882  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.11811
2 - 2 - -10.0345
3 - 2 - -10.03328
4 - 2 - -10.03267
5 - 2 - -10.02604
6 - 2 - -10.02012
7 - 2 - -10.01859
8 - 2 - -10.01435
9 - 2 - -9.99088
10 - 2 - -0.6919
11 - 2 - -0.68111
12 - 2 - -0.60114
13 - 2 - -0.57925
14 - 2 - -0.51727
15 - 2 - -0.4394
16 - 2 - -0.42708
17 - 2 - -0.3564
18 - 2 - -0.31606
19 - 2 - -0.29949
20 - 2 - -0.2634
21 - 2 - -0.25676
22 - 2 - -0.24343
23 - 2 - -0.20516
24 - 2 - -0.19518
25 - 2 - -0.17452
26 - 2 - -0.16022
27 - 2 - -0.15925
28 - 2 - -0.12316
29 - 2 - -0.09788
30 - 2 - -0.08981
31 - 2 - 0.01632
32 - 0 - 0.16317
33 - 0 - 0.17583
34 - 0 - 0.21826
35 - 0 - 0.24056
36 - 0 - 0.27585
37 - 0 - 0.29237
38 - 0 - 0.29928
39 - 0 - 0.30568
40 - 0 - 0.33036
41 - 0 - 0.3336
42 - 0 - 0.35702
43 - 0 - 0.40595
44 - 0 - 0.43632
45 - 0 - 0.45388
46 - 0 - 0.49015
47 - 0 - 0.49432
48 - 0 - 0.54903
49 - 0 - 0.58781
50 - 0 - 0.67215
51 - 0 - 0.67855
52 - 0 - 0.69738
53 - 0 - 0.7026
54 - 0 - 0.71888
55 - 0 - 0.7268
56 - 0 - 0.73671
57 - 0 - 0.74848
58 - 0 - 0.75441
59 - 0 - 0.76883
60 - 0 - 0.77444
61 - 0 - 0.77815
62 - 0 - 0.7934
63 - 0 - 0.79813
64 - 0 - 0.8099
65 - 0 - 0.84514
66 - 0 - 0.85249
67 - 0 - 0.89189
68 - 0 - 0.90857
69 - 0 - 0.93779
70 - 0 - 0.97949
71 - 0 - 0.98289
72 - 0 - 0.99653
73 - 0 - 1.01644
74 - 0 - 1.02435
75 - 0 - 1.04324
76 - 0 - 1.06091
77 - 0 - 1.0833
78 - 0 - 1.09116
79 - 0 - 1.10715
80 - 0 - 1.13748
81 - 0 - 1.17151
82 - 0 - 1.20031
83 - 0 - 1.22936
84 - 0 - 1.26154
85 - 0 - 1.32467
86 - 0 - 1.33802
87 - 0 - 1.37243
88 - 0 - 1.42405
89 - 0 - 1.49357
90 - 0 - 1.4993
91 - 0 - 1.56399
92 - 0 - 1.5939
93 - 0 - 1.60023
94 - 0 - 1.6232
95 - 0 - 1.62415
96 - 0 - 1.65241
97 - 0 - 1.66959
98 - 0 - 1.68533
99 - 0 - 1.74479
100 - 0 - 1.77232
101 - 0 - 1.82218
102 - 0 - 1.8923
103 - 0 - 1.94806
104 - 0 - 1.96693
105 - 0 - 2.02245
106 - 0 - 2.04855
107 - 0 - 2.07114
108 - 0 - 2.09302
109 - 0 - 2.14261
110 - 0 - 2.16529
111 - 0 - 2.16966
112 - 0 - 2.18876
113 - 0 - 2.2003
114 - 0 - 2.21303
115 - 0 - 2.27015
116 - 0 - 2.30449
117 - 0 - 2.33219
118 - 0 - 2.39495
119 - 0 - 2.4014
120 - 0 - 2.44247
121 - 0 - 2.48469
122 - 0 - 2.49785
123 - 0 - 2.54362
124 - 0 - 2.60477
125 - 0 - 2.73963
126 - 0 - 2.7517
127 - 0 - 2.8
128 - 0 - 2.83815
129 - 0 - 2.89072
130 - 0 - 2.90504
131 - 0 - 2.93345
132 - 0 - 2.98678
133 - 0 - 3.0184
134 - 0 - 3.02154
135 - 0 - 3.15701
136 - 0 - 3.29977
137 - 0 - 3.53586
138 - 0 - 3.56565
139 - 0 - 4.23626
140 - 0 - 4.25266
141 - 0 - 4.28165
142 - 0 - 4.28867
143 - 0 - 4.38594
144 - 0 - 4.49257
145 - 0 - 4.53554
146 - 0 - 4.74508
147 - 0 - 4.93039
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.56833  
2 C -0.02770  
3 C -0.28416  
4 C -0.24251  
5 C -0.34431  
6 C -0.23969  
7 C -0.28009  
8 H 0.22393  
9 H 0.20398  
10 H 0.20092  
11 H 0.20177  
12 H 0.20255  
13 C 0.26279  
14 N -0.52420  
15 H 0.21505  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.998920435 - -9.851927154
2 C1 Val(2S) 0.934651656 - 0.044525313
3 C1 Ryd(3S) 0.000818823 - 1.707428333
4 C1 Ryd(4S) 0.000033851 - 3.802677467
5 C1 Val(2p) 1.058419949 - 0.147101811
6 C1 Ryd(3p) 0.002875625 - 1.002762063
7 C1 Val(2p) 1.166584166 - 0.134481821
8 C1 Ryd(3p) 0.002019764 - 1.187649377
9 C1 Val(2p) 1.398129863 - 0.070320088
10 C1 Ryd(3p) 0.003453960 - 0.820412212
11 C1 Ryd(3d) 0.000567978 - 2.565433953
12 C1 Ryd(3d) 0.000356381 - 2.152987531
13 C1 Ryd(3d) 0.000206957 - 2.006219576
14 C1 Ryd(3d) 0.000806086 - 2.655606890
15 C1 Ryd(3d) 0.000480920 - 2.526730157
16 C2 Cor(1S) 1.999031188 - -9.878675338
17 C2 Val(2S) 0.876522354 - 0.047550920
18 C2 Ryd(3S) 0.000428557 - 1.290231374
19 C2 Ryd(4S) 0.000053456 - 4.294072917
20 C2 Val(2p) 1.084568434 - 0.129889885
21 C2 Ryd(3p) 0.005832470 - 1.319722595
22 C2 Val(2p) 1.093579647 - 0.128000771
23 C2 Ryd(3p) 0.006193535 - 1.314485731
24 C2 Val(2p) 0.957811136 - 0.083264187
25 C2 Ryd(3p) 0.000244584 - 0.863810012
26 C2 Ryd(3d) 0.000595053 - 2.624644471
27 C2 Ryd(3d) 0.000938181 - 2.090352833
28 C2 Ryd(3d) 0.000828090 - 2.095021536
29 C2 Ryd(3d) 0.000728903 - 2.686829096
30 C2 Ryd(3d) 0.000345548 - 2.510675788
31 C3 Cor(1S) 1.999063895 - -9.871662523
32 C3 Val(2S) 0.941792542 - 0.007419875
33 C3 Ryd(3S) 0.000535287 - 1.350810566
34 C3 Ryd(4S) 0.000048908 - 4.216436547
35 C3 Val(2p) 1.059535359 - 0.134055601
36 C3 Ryd(3p) 0.003720954 - 0.910021233
37 C3 Val(2p) 1.167477830 - 0.112889469
38 C3 Ryd(3p) 0.004492563 - 1.299660440
39 C3 Val(2p) 1.103368143 - 0.059062960
40 C3 Ryd(3p) 0.001435887 - 0.786091240
41 C3 Ryd(3d) 0.000650466 - 2.586366535
42 C3 Ryd(3d) 0.000459851 - 2.108080224
43 C3 Ryd(3d) 0.000281337 - 1.975541655
44 C3 Ryd(3d) 0.000865555 - 2.545958511
45 C3 Ryd(3d) 0.000430358 - 2.463606503
46 C4 Cor(1S) 1.999090324 - -9.885418489
47 C4 Val(2S) 0.950242106 - -0.005845886
48 C4 Ryd(3S) 0.000555079 - 1.428452329
49 C4 Ryd(4S) 0.000040091 - 4.098042991
50 C4 Val(2p) 1.167055492 - 0.106092474
51 C4 Ryd(3p) 0.004868196 - 1.222456233
52 C4 Val(2p) 1.087007155 - 0.119825467
53 C4 Ryd(3p) 0.004438342 - 0.894053965
54 C4 Val(2p) 1.025439202 - 0.054533456
55 C4 Ryd(3p) 0.000743854 - 0.771115277
56 C4 Ryd(3d) 0.000699660 - 2.548177739
57 C4 Ryd(3d) 0.000303809 - 1.971667083
58 C4 Ryd(3d) 0.000806334 - 2.092374219
59 C4 Ryd(3d) 0.000783728 - 2.536458869
60 C4 Ryd(3d) 0.000434666 - 2.435916163
61 C5 Cor(1S) 1.999084376 - -9.874954944
62 C5 Val(2S) 0.946673665 - -0.001371744
63 C5 Ryd(3S) 0.000463924 - 1.425130825
64 C5 Ryd(4S) 0.000029570 - 4.101010937
65 C5 Val(2p) 1.122913308 - 0.115865857
66 C5 Ryd(3p) 0.004519907 - 1.075292961
67 C5 Val(2p) 1.110332786 - 0.117291363
68 C5 Ryd(3p) 0.004546729 - 1.030609563
69 C5 Val(2p) 1.150511466 - 0.054037073
70 C5 Ryd(3p) 0.002657156 - 0.775024994
71 C5 Ryd(3d) 0.000840939 - 2.512310998
72 C5 Ryd(3d) 0.000342906 - 2.029991132
73 C5 Ryd(3d) 0.000367347 - 2.043781988
74 C5 Ryd(3d) 0.000596026 - 2.559387771
75 C5 Ryd(3d) 0.000427820 - 2.444530974
76 C6 Cor(1S) 1.999098745 - -9.883917619
77 C6 Val(2S) 0.951427327 - -0.004235388
78 C6 Ryd(3S) 0.000550317 - 1.442989358
79 C6 Ryd(4S) 0.000039945 - 4.088944602
80 C6 Val(2p) 1.080822301 - 0.123700439
81 C6 Ryd(3p) 0.004387845 - 0.875663191
82 C6 Val(2p) 1.173649375 - 0.107304529
83 C6 Ryd(3p) 0.005000696 - 1.249679040
84 C6 Val(2p) 1.020964614 - 0.056716792
85 C6 Ryd(3p) 0.000720100 - 0.774218431
86 C6 Ryd(3d) 0.000626231 - 2.550477915
87 C6 Ryd(3d) 0.000837397 - 2.104145490
88 C6 Ryd(3d) 0.000270179 - 1.963896833
89 C6 Ryd(3d) 0.000860706 - 2.539154899
90 C6 Ryd(3d) 0.000433682 - 2.434094978
91 C7 Cor(1S) 1.999061281 - -9.867042761
92 C7 Val(2S) 0.945008393 - 0.012395878
93 C7 Ryd(3S) 0.000624321 - 1.326672804
94 C7 Ryd(4S) 0.000051453 - 4.258019170
95 C7 Val(2p) 1.175822512 - 0.118070590
96 C7 Ryd(3p) 0.004071509 - 1.304163280
97 C7 Val(2p) 1.063206267 - 0.138992636
98 C7 Ryd(3p) 0.003832554 - 0.954419438
99 C7 Val(2p) 1.084352026 - 0.064726866
100 C7 Ryd(3p) 0.001379676 - 0.797796887
101 C7 Ryd(3d) 0.000701192 - 2.589701542
102 C7 Ryd(3d) 0.000336207 - 1.989402189
103 C7 Ryd(3d) 0.000408592 - 2.104190999
104 C7 Ryd(3d) 0.000804515 - 2.556904375
105 C7 Ryd(3d) 0.000429582 - 2.470689933
106 H8 Val(1S) 0.774650504 - 0.252692390
107 H8 Ryd(2S) 0.001423805 - 0.776883989
108 H9 Val(1S) 0.794860289 - 0.218638943
109 H9 Ryd(2S) 0.001159063 - 0.707676697
110 H10 Val(1S) 0.798064349 - 0.218612696
111 H10 Ryd(2S) 0.001019573 - 0.699549943
112 H11 Val(1S) 0.797040175 - 0.213619282
113 H11 Ryd(2S) 0.001191261 - 0.703417407
114 H12 Val(1S) 0.796020453 - 0.226842853
115 H12 Ryd(2S) 0.001427695 - 0.728380508
116 C13 Cor(1S) 1.999436064 - -9.883626182
117 C13 Val(2S) 0.843077511 - 0.079212609
118 C13 Ryd(3S) 0.007216285 - 1.339303666
119 C13 Ryd(4S) 0.000222149 - 3.790483261
120 C13 Val(2p) 1.010506635 - 0.265105681
121 C13 Ryd(3p) 0.019396863 - 0.978697732
122 C13 Val(2p) 0.914914592 - 0.117107818
123 C13 Ryd(3p) 0.004432090 - 0.864085910
124 C13 Val(2p) 0.934435785 - 0.112372264
125 C13 Ryd(3p) 0.000228499 - 0.795610055
126 C13 Ryd(3d) 0.000698954 - 2.698433032
127 C13 Ryd(3d) 0.001886757 - 2.569083767
128 C13 Ryd(3d) 0.000089667 - 1.975969653
129 C13 Ryd(3d) 0.000488500 - 3.048908454
130 C13 Ryd(3d) 0.000179233 - 2.364759488
131 N14 Cor(1S) 1.999645083 - -13.867972045
132 N14 Val(2S) 1.586903202 - -0.368526164
133 N14 Ryd(3S) 0.004682198 - 2.041297515
134 N14 Ryd(4S) 0.000007058 - 4.060942461
135 N14 Val(2p) 1.505853893 - 0.019982005
136 N14 Ryd(3p) 0.002258479 - 1.034573091
137 N14 Val(2p) 1.110518288 - 0.053542569
138 N14 Ryd(3p) 0.000427228 - 1.011017473
139 N14 Val(2p) 1.299614874 - 0.048220128
140 N14 Ryd(3p) 0.001698060 - 0.985584011
141 N14 Ryd(3d) 0.003656128 - 2.190410066
142 N14 Ryd(3d) 0.003909455 - 2.056511207
143 N14 Ryd(3d) 0.000181668 - 1.954969215
144 N14 Ryd(3d) 0.003610544 - 2.485749121
145 N14 Ryd(3d) 0.001231154 - 2.156291383
146 H15 Val(1S) 0.783802494 - 0.246098348
147 H15 Ryd(2S) 0.001151455 - 0.770044492

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(37.19%)p1.69(62.77%)d0.00(0.03%) 0.968046480 - 0.145706446
2 BD(1)C2(C1) 2s(35.41%)p1.82(64.57%)d0.00(0.03%) 1.024012510 - 0.104842291
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.98%)d0.00(0.02%) 1.399148278 - 0.069209551
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.92%)d0.00(0.08%) 0.956936701 - 0.084886486
5 BD(1)C1(C13) 1s(32.94%)p2.03(67.01%)d0.00(0.05%) 0.995944978 - 0.136585679
6 BD(1)C13(C1) 13s(54.24%)p0.84(45.73%)d0.00(0.03%) 1.009158494 - 0.107680451
7 BD(1)C1(H15) 1s(29.83%)p2.35(70.13%)d0.00(0.05%) 1.198168829 - 0.060967155
8 BD(1)H15(C1) 15s(100.00%) 0.783799047 - 0.247261355
9 BD(1)C2(C3) 2s(32.24%)p2.10(67.72%)d0.00(0.04%) 1.013910593 - 0.104354802
10 BD(1)C3(C2) 3s(35.11%)p1.85(64.85%)d0.00(0.04%) 0.981128881 - 0.116841535
11 BD(1)C2(C7) 2s(32.29%)p2.10(67.67%)d0.00(0.04%) 1.018366877 - 0.102481715
12 BD(1)C7(C2) 7s(34.52%)p1.90(65.43%)d0.00(0.04%) 0.977803641 - 0.122498957
13 BD(1)C3(C4) 3s(36.43%)p1.74(63.54%)d0.00(0.04%) 0.990277361 - 0.119490169
14 BD(1)C4(C3) 4s(36.31%)p1.75(63.65%)d0.00(0.04%) 1.003937707 - 0.112273520
15 BD(2)C3(C4) 3s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.103871629 - 0.058616887
16 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.025785395 - 0.053418673
17 BD(1)C3(H12) 3s(28.43%)p2.52(71.52%)d0.00(0.06%) 1.200705114 - 0.034817634
18 BD(1)H12(C3) 12s(100.00%) 0.796017514 - 0.227861799
19 BD(1)C4(C5) 4s(35.69%)p1.80(64.27%)d0.00(0.04%) 1.004545905 - 0.103532696
20 BD(1)C5(C4) 5s(35.07%)p1.85(64.89%)d0.00(0.04%) 0.991105009 - 0.113497199
21 BD(1)C4(H11) 4s(27.96%)p2.57(71.98%)d0.00(0.06%) 1.199596938 - 0.022258794
22 BD(1)H11(C4) 11s(100.00%) 0.797038898 - 0.214293733
23 BD(1)C5(C6) 5s(35.09%)p1.85(64.87%)d0.00(0.04%) 0.993548030 - 0.112735205
24 BD(1)C6(C5) 6s(35.57%)p1.81(64.39%)d0.00(0.04%) 1.002558712 - 0.104987913
25 BD(1)C5(H10) 5s(29.79%)p2.35(70.15%)d0.00(0.05%) 1.199426384 - 0.025141448
26 BD(1)H10(C5) 10s(100.00%) 0.798063500 - 0.219163229
27 BD(1)C6(C7) 6s(36.41%)p1.75(63.55%)d0.00(0.04%) 1.005377247 - 0.114862086
28 BD(1)C7(C6) 7s(36.29%)p1.75(63.67%)d0.00(0.04%) 0.988988456 - 0.125193598
29 BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.021323412 - 0.055552555
30 BD(2)C7(C6) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.084821732 - 0.064498063
31 BD(1)C6(H9) 6s(27.98%)p2.57(71.96%)d0.00(0.06%) 1.201741428 - 0.024933689
32 BD(1)H9(C6) 9s(100.00%) 0.794858997 - 0.219319439
33 BD(1)C7(H8) 7s(29.15%)p2.43(70.80%)d0.00(0.06%) 1.220634093 - 0.038779799
34 BD(1)H8(C7) 8s(100.00%) 0.774646078 - 0.253983514
35 BD(1)C13(N14) 13s(45.93%)p1.18(54.05%)d0.00(0.02%) 0.855950652 - 0.257632652
36 BD(1)N14(C13) 14s(46.51%)p1.14(53.17%)d0.01(0.33%) 1.150282958 - -0.021042808
37 BD(2)C13(N14) 13s(0.00%)p1.00(99.91%)d0.00(0.09%) 0.934272083 - 0.114382260
38 BD(2)N14(C13) 14s(0.00%)p1.00(99.69%)d0.00(0.31%) 1.303563405 - 0.049001358
39 BD(3)C13(N14) 13s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.911399514 - 0.108312965
40 BD(3)N14(C13) 14s(0.00%)p1.00(99.66%)d0.00(0.34%) 1.096968390 - 0.056996669
41 CR(1)C1 s(100.00%)p0.00(0.00%) 1.998922232 - -9.852799234
42 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999030685 - -9.878899693
43 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999067779 - -9.871995043
44 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999093818 - -9.885769683
45 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999087953 - -9.875337938
46 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999102144 - -9.884261665
47 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999064836 - -9.867388778
48 CR(1)C13 s(100.00%)p0.00(0.00%) 1.999435269 - -9.883819028
49 CR(1)N14 s(100.00%)p0.00(0.00%) 1.999640571 - -13.869802858
50 LP(1)C5 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.151631746 - 0.051147184
51 LP(1)N14 s(53.57%)p0.87(46.38%)d0.00(0.05%) 1.969589646 - -0.311499648
52 RY*(1)C1 s(0.19%)p99.99(93.01%)d36.64(6.81%) 0.003528108 - 1.390086218
53 RY*(2)C1 s(0.00%)p1.00(98.37%)d0.02(1.63%) 0.002637876 - 0.832227019
54 RY*(3)C1 s(50.29%)p0.74(37.44%)d0.24(12.27%) 0.000828726 - 1.469934899
55 RY*(4)C1 s(46.50%)p1.07(49.78%)d0.08(3.72%) 0.000526772 - 1.368437035
56 RY*(5)C1 s(0.00%)p1.00(0.54%)d99.99(99.46%) 0.000354338 - 2.151719480
57 RY*(6)C1 s(2.07%)p6.01(12.44%)d41.34(85.49%) 0.000148631 - 2.324865722
58 RY*(7)C1 s(99.71%)p0.00(0.02%)d0.00(0.28%) 0.000025997 - 3.910050017
59 RY*(8)C1 s(0.02%)p99.99(7.38%)d99.99(92.60%) 0.000021719 - 2.513567771
60 RY*(9)C1 s(1.27%)p0.02(0.03%)d77.85(98.70%) 0.000016782 - 2.455068322
61 RY*(10)C1 s(0.00%)p1.00(1.11%)d89.40(98.89%) 0.000006670 - 1.996783356
62 RY*(1)C2 s(0.08%)p99.99(96.79%)d38.59(3.13%) 0.006284725 - 1.355298362
63 RY*(2)C2 s(0.40%)p99.99(94.93%)d11.57(4.67%) 0.005612521 - 1.445535779
64 RY*(3)C2 s(0.00%)p1.00(0.78%)d99.99(99.22%) 0.002250167 - 2.094158449
65 RY*(4)C2 s(93.02%)p0.01(0.84%)d0.07(6.13%) 0.000411972 - 1.422540940
66 RY*(5)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000407206 - 2.078731867
67 RY*(6)C2 s(0.00%)p1.00(99.14%)d0.01(0.86%) 0.000227917 - 0.874671766
68 RY*(7)C2 s(34.03%)p0.06(2.04%)d1.88(63.93%) 0.000095743 - 3.019917258
69 RY*(8)C2 s(6.02%)p0.50(2.99%)d15.11(90.99%) 0.000104121 - 2.527946552
70 RY*(9)C2 s(32.97%)p0.07(2.35%)d1.96(64.68%) 0.000040989 - 3.226328606
71 RY*(10)C2 s(33.54%)p0.00(0.10%)d1.98(66.36%) 0.000008407 - 3.037081599
72 RY*(1)C3 s(0.14%)p99.99(92.36%)d55.02(7.51%) 0.004686658 - 1.455650484
73 RY*(2)C3 s(0.43%)p99.99(96.48%)d7.14(3.08%) 0.002349336 - 0.948431080
74 RY*(3)C3 s(0.00%)p1.00(97.90%)d0.02(2.10%) 0.001117636 - 0.802051494
75 RY*(4)C3 s(0.00%)p1.00(0.51%)d99.99(99.49%) 0.000530047 - 2.109898372
76 RY*(5)C3 s(95.46%)p0.00(0.14%)d0.05(4.40%) 0.000238394 - 1.265222936
77 RY*(6)C3 s(8.04%)p0.32(2.56%)d11.12(89.41%) 0.000094127 - 2.581460489
78 RY*(7)C3 s(50.32%)p0.03(1.71%)d0.95(47.97%) 0.000040653 - 3.385291998
79 RY*(8)C3 s(0.00%)p1.00(1.63%)d60.45(98.37%) 0.000025906 - 1.958209325
80 RY*(9)C3 s(9.46%)p0.72(6.80%)d8.85(83.73%) 0.000017022 - 2.634354561
81 RY*(10)C3 s(36.19%)p0.00(0.04%)d1.76(63.76%) 0.000008392 - 3.085996912
82 RY*(1)C4 s(0.36%)p99.99(92.30%)d20.24(7.34%) 0.004704927 - 1.421212293
83 RY*(2)C4 s(0.71%)p99.99(97.83%)d2.04(1.46%) 0.002894509 - 0.860382778
84 RY*(3)C4 s(0.00%)p1.00(7.64%)d12.09(92.36%) 0.001121630 - 2.008418483
85 RY*(4)C4 s(0.00%)p1.00(82.94%)d0.21(17.06%) 0.000377826 - 0.961457357
86 RY*(5)C4 s(95.14%)p0.01(0.99%)d0.04(3.87%) 0.000273628 - 1.292454557
87 RY*(6)C4 s(3.30%)p0.37(1.23%)d28.98(95.48%) 0.000103622 - 2.557788447
88 RY*(7)C4 s(60.11%)p0.00(0.11%)d0.66(39.78%) 0.000045366 - 3.649376087
89 RY*(8)C4 s(0.00%)p1.00(9.46%)d9.57(90.54%) 0.000008349 - 1.866395523
90 RY*(9)C4 s(4.58%)p1.66(7.59%)d19.18(87.83%) 0.000011932 - 2.312334555
91 RY*(10)C4 s(35.83%)p0.00(0.05%)d1.79(64.12%) 0.000006486 - 3.052367813
92 RY*(1)C5 s(0.22%)p99.99(91.99%)d35.64(7.79%) 0.004302788 - 1.424239610
93 RY*(2)C5 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.002576053 - 0.843147431
94 RY*(3)C5 s(0.00%)p1.00(95.17%)d0.05(4.83%) 0.001780562 - 0.817205759
95 RY*(4)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000463939 - 2.103351849
96 RY*(5)C5 s(97.46%)p0.00(0.03%)d0.03(2.51%) 0.000229076 - 1.314743194
97 RY*(6)C5 s(0.03%)p44.70(1.56%)d99.99(98.41%) 0.000090023 - 2.530605324
98 RY*(7)C5 s(52.75%)p0.00(0.13%)d0.89(47.13%) 0.000043448 - 3.490103447
99 RY*(8)C5 s(4.72%)p1.67(7.87%)d18.53(87.42%) 0.000014820 - 2.296210804
100 RY*(9)C5 s(0.00%)p1.00(4.84%)d19.65(95.16%) 0.000002628 - 1.931130395
101 RY*(10)C5 s(44.86%)p0.00(0.03%)d1.23(55.11%) 0.000005467 - 3.230018839
102 RY*(1)C6 s(0.48%)p99.99(92.33%)d14.91(7.19%) 0.004796349 - 1.422351660
103 RY*(2)C6 s(0.57%)p99.99(98.00%)d2.53(1.43%) 0.002885887 - 0.867492192
104 RY*(3)C6 s(0.00%)p1.00(10.96%)d8.12(89.04%) 0.001129789 - 1.967239307
105 RY*(4)C6 s(0.00%)p1.00(78.57%)d0.27(21.43%) 0.000332366 - 1.019642161
106 RY*(5)C6 s(95.05%)p0.01(0.87%)d0.04(4.08%) 0.000265466 - 1.301254713
107 RY*(6)C6 s(3.56%)p0.34(1.21%)d26.79(95.23%) 0.000105918 - 2.562579351
108 RY*(7)C6 s(58.76%)p0.00(0.14%)d0.70(41.11%) 0.000045317 - 3.633343964
109 RY*(8)C6 s(0.00%)p1.00(10.51%)d8.52(89.49%) 0.000006724 - 1.856543524
110 RY*(9)C6 s(4.99%)p1.50(7.51%)d17.53(87.50%) 0.000011894 - 2.316692690
111 RY*(10)C6 s(36.64%)p0.00(0.04%)d1.73(63.32%) 0.000006807 - 3.059619352
112 RY*(1)C7 s(0.02%)p99.99(92.70%)d99.99(7.28%) 0.004418044 - 1.446499601
113 RY*(2)C7 s(0.38%)p99.99(96.67%)d7.69(2.95%) 0.002241138 - 0.990659821
114 RY*(3)C7 s(0.00%)p1.00(98.48%)d0.02(1.52%) 0.001131927 - 0.805079362
115 RY*(4)C7 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000496552 - 2.120707501
116 RY*(5)C7 s(96.14%)p0.00(0.17%)d0.04(3.69%) 0.000293446 - 1.263769887
117 RY*(6)C7 s(8.45%)p0.29(2.43%)d10.55(89.12%) 0.000091200 - 2.589022291
118 RY*(7)C7 s(64.07%)p0.01(0.69%)d0.55(35.24%) 0.000038892 - 3.762662450
119 RY*(8)C7 s(0.00%)p1.00(1.54%)d63.84(98.46%) 0.000026290 - 1.965832015
120 RY*(9)C7 s(1.40%)p5.29(7.38%)d65.31(91.22%) 0.000030823 - 2.407636904
121 RY*(10)C7 s(29.58%)p0.00(0.06%)d2.38(70.36%) 0.000009009 - 2.983652355
122 RY*(1)H8 s(100.00%) 0.001428231 - 0.775592866
123 RY*(1)H9 s(100.00%) 0.001160356 - 0.706996202
124 RY*(1)H10 s(100.00%) 0.001020421 - 0.698999411
125 RY*(1)H11 s(100.00%) 0.001192538 - 0.702742955
126 RY*(1)H12 s(100.00%) 0.001430634 - 0.727361562
127 RY*(1)C13 s(16.11%)p5.18(83.42%)d0.03(0.48%) 0.020547581 - 0.861947032
128 RY*(2)C13 s(1.03%)p87.97(90.48%)d8.25(8.49%) 0.003362724 - 1.011942671
129 RY*(3)C13 s(0.00%)p1.00(0.26%)d99.99(99.74%) 0.002264872 - 2.592495560
130 RY*(4)C13 s(78.87%)p0.18(14.34%)d0.09(6.79%) 0.000499880 - 1.341362535
131 RY*(5)C13 s(66.08%)p0.04(2.50%)d0.48(31.42%) 0.000162072 - 4.219960647
132 RY*(6)C13 s(0.00%)p1.00(95.39%)d0.05(4.61%) 0.000101450 - 0.850392135
133 RY*(7)C13 s(30.99%)p0.09(2.65%)d2.14(66.35%) 0.000020709 - 2.917837472
134 RY*(8)C13 s(6.65%)p0.93(6.16%)d13.11(87.19%) 0.000030456 - 2.699196038
135 RY*(9)C13 s(0.00%)p1.00(4.43%)d21.57(95.57%) 0.000002303 - 1.895765784
136 RY*(10)C13 s(0.10%)p7.03(0.73%)d99.99(99.17%) 0.000001525 - 2.020418035
137 RY*(1)N14 s(72.34%)p0.37(27.07%)d0.01(0.59%) 0.002170036 - 1.956240136
138 RY*(2)N14 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.001837700 - 0.982754948
139 RY*(3)N14 s(22.85%)p2.22(50.79%)d1.15(26.36%) 0.000110857 - 1.559557429
140 RY*(4)N14 s(0.69%)p99.99(95.49%)d5.53(3.82%) 0.000024654 - 1.087280428
141 RY*(5)N14 s(99.52%)p0.00(0.38%)d0.00(0.10%) 0.000001571 - 4.087689803
142 RY*(6)N14 s(0.29%)p14.79(4.32%)d99.99(95.39%) 0.000001323 - 2.077780042
143 RY*(7)N14 s(0.00%)p1.00(0.31%)d99.99(99.69%) 0.000002330 - 2.058312799
144 RY*(8)N14 s(0.00%)p1.00(0.02%)d99.99(99.98%) 0.000000621 - 1.955215456
145 RY*(9)N14 s(2.95%)p5.36(15.81%)d27.55(81.25%) 0.000002765 - 2.205763310
146 RY*(10)N14 s(1.28%)p5.41(6.94%)d71.58(91.78%) 0.000000483 - 1.988344974
147 RY*(1)H15 s(100.00%) 0.001154902 - 0.768881485

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 612, 613 1.969709573 - -0.492114111
2 BD(2)C1-C2 614, 615 1.786842115 - -0.050457941
3 BD(1)C1-C13 616, 617 1.983546312 - -0.535501766
4 BD(1)C1-H15 618, 619 1.966260237 - -0.327469231
5 BD(1)C2-C3 620, 621 1.973291962 - -0.491371939
6 BD(1)C2-C7 622, 623 1.972285377 - -0.488710876
7 BD(1)C3-C4 624, 625 1.980606140 - -0.529475682
8 BD(2)C3-C4 626, 627 1.776325352 - -0.086607481
9 BD(1)C3-H12 628, 629 1.983101366 - -0.351915390
10 BD(1)C4-C5 630, 631 1.979231339 - -0.518690923
11 BD(1)C4-H11 632, 633 1.983184758 - -0.365995672
12 BD(1)C5-C6 634, 635 1.979550312 - -0.516846193
13 BD(1)C5-H10 636, 637 1.984886842 - -0.365960462
14 BD(1)C6-C7 638, 639 1.980790777 - -0.526997318
15 BD(2)C6-C7 640, 641 1.771928493 - -0.083311306
16 BD(1)C6-H9 642, 643 1.983126417 - -0.362731978
17 BD(1)C7-H8 644, 645 1.981666534 - -0.343853180
18 BD(1)C13-N14 646, 647 1.995314214 - -0.820978470
19 BD(2)C13-N14 648, 649 1.982238694 - -0.127532229
20 BD(3)C13-N14 650, 651 1.982018587 - -0.130298648
21 CR(1)C1 652 1.998922232 - -9.852799234
22 CR(1)C2 653 1.999030685 - -9.878899693
23 CR(1)C3 654 1.999067779 - -9.871995043
24 CR(1)C4 655 1.999093818 - -9.885769683
25 CR(1)C5 656 1.999087953 - -9.875337938
26 CR(1)C6 657 1.999102144 - -9.884261665
27 CR(1)C7 658 1.999064836 - -9.867388778
28 CR(1)C13 659 1.999435269 - -9.883819028
29 CR(1)N14 660 1.999640570 - -13.869802851
30 LP(1)C5 661 1.151631746 - 0.051147184
31 LP(1)N14 662 1.969589645 - -0.311499648
32 RY*(1)C1 663 0.003528108 - 1.390086218
33 RY*(2)C1 664 0.002637876 - 0.832227019
34 RY*(3)C1 665 0.000828726 - 1.469934899
35 RY*(4)C1 666 0.000526772 - 1.368437035
36 RY*(5)C1 667 0.000354338 - 2.151719480
37 RY*(6)C1 668 0.000148631 - 2.324865722
38 RY*(7)C1 669 0.000025997 - 3.910050017
39 RY*(8)C1 670 0.000021719 - 2.513567771
40 RY*(9)C1 671 0.000016782 - 2.455068322
41 RY*(10)C1 672 0.000006670 - 1.996783356
42 RY*(1)C2 673 0.006284725 - 1.355298362
43 RY*(2)C2 674 0.005612521 - 1.445535779
44 RY*(3)C2 675 0.002250167 - 2.094158449
45 RY*(4)C2 676 0.000411972 - 1.422540940
46 RY*(5)C2 677 0.000407206 - 2.078731867
47 RY*(6)C2 678 0.000227917 - 0.874671766
48 RY*(7)C2 679 0.000095743 - 3.019917258
49 RY*(8)C2 680 0.000104121 - 2.527946552
50 RY*(9)C2 681 0.000040989 - 3.226328606
51 RY*(10)C2 682 0.000008407 - 3.037081599
52 RY*(1)C3 683 0.004686658 - 1.455650484
53 RY*(2)C3 684 0.002349336 - 0.948431080
54 RY*(3)C3 685 0.001117636 - 0.802051494
55 RY*(4)C3 686 0.000530047 - 2.109898372
56 RY*(5)C3 687 0.000238394 - 1.265222936
57 RY*(6)C3 688 0.000094127 - 2.581460489
58 RY*(7)C3 689 0.000040653 - 3.385291998
59 RY*(8)C3 690 0.000025906 - 1.958209325
60 RY*(9)C3 691 0.000017022 - 2.634354561
61 RY*(10)C3 692 0.000008392 - 3.085996912
62 RY*(1)C4 693 0.004704927 - 1.421212293
63 RY*(2)C4 694 0.002894509 - 0.860382778
64 RY*(3)C4 695 0.001121630 - 2.008418483
65 RY*(4)C4 696 0.000377826 - 0.961457357
66 RY*(5)C4 697 0.000273628 - 1.292454557
67 RY*(6)C4 698 0.000103622 - 2.557788447
68 RY*(7)C4 699 0.000045366 - 3.649376087
69 RY*(8)C4 700 0.000008349 - 1.866395523
70 RY*(9)C4 701 0.000011932 - 2.312334555
71 RY*(10)C4 702 0.000006486 - 3.052367813
72 RY*(1)C5 703 0.004302788 - 1.424239610
73 RY*(2)C5 704 0.002576053 - 0.843147431
74 RY*(3)C5 705 0.001780562 - 0.817205759
75 RY*(4)C5 706 0.000463939 - 2.103351849
76 RY*(5)C5 707 0.000229076 - 1.314743194
77 RY*(6)C5 708 0.000090023 - 2.530605324
78 RY*(7)C5 709 0.000043448 - 3.490103447
79 RY*(8)C5 710 0.000014820 - 2.296210804
80 RY*(9)C5 711 0.000002628 - 1.931130395
81 RY*(10)C5 712 0.000005467 - 3.230018839
82 RY*(1)C6 713 0.004796349 - 1.422351660
83 RY*(2)C6 714 0.002885887 - 0.867492192
84 RY*(3)C6 715 0.001129789 - 1.967239307
85 RY*(4)C6 716 0.000332366 - 1.019642161
86 RY*(5)C6 717 0.000265466 - 1.301254713
87 RY*(6)C6 718 0.000105918 - 2.562579351
88 RY*(7)C6 719 0.000045317 - 3.633343964
89 RY*(8)C6 720 0.000006724 - 1.856543524
90 RY*(9)C6 721 0.000011894 - 2.316692690
91 RY*(10)C6 722 0.000006807 - 3.059619352
92 RY*(1)C7 723 0.004418044 - 1.446499601
93 RY*(2)C7 724 0.002241138 - 0.990659821
94 RY*(3)C7 725 0.001131927 - 0.805079362
95 RY*(4)C7 726 0.000496552 - 2.120707501
96 RY*(5)C7 727 0.000293446 - 1.263769887
97 RY*(6)C7 728 0.000091200 - 2.589022291
98 RY*(7)C7 729 0.000038892 - 3.762662450
99 RY*(8)C7 730 0.000026290 - 1.965832015
100 RY*(9)C7 731 0.000030823 - 2.407636904
101 RY*(10)C7 732 0.000009009 - 2.983652355
102 RY*(1)H8 733 0.001428231 - 0.775592866
103 RY*(1)H9 734 0.001160356 - 0.706996202
104 RY*(1)H10 735 0.001020421 - 0.698999411
105 RY*(1)H11 736 0.001192538 - 0.702742955
106 RY*(1)H12 737 0.001430634 - 0.727361562
107 RY*(1)C13 738 0.020547581 - 0.861947032
108 RY*(2)C13 739 0.003362724 - 1.011942671
109 RY*(3)C13 740 0.002264872 - 2.592495560
110 RY*(4)C13 741 0.000499880 - 1.341362535
111 RY*(5)C13 742 0.000162072 - 4.219960647
112 RY*(6)C13 743 0.000101450 - 0.850392135
113 RY*(7)C13 744 0.000020709 - 2.917837472
114 RY*(8)C13 745 0.000030456 - 2.699196038
115 RY*(9)C13 746 0.000002303 - 1.895765784
116 RY*(10)C13 747 0.000001525 - 2.020418035
117 RY*(1)N14 748 0.002170036 - 1.956240136
118 RY*(2)N14 749 0.001837700 - 0.982754948
119 RY*(3)N14 750 0.000110857 - 1.559557429
120 RY*(4)N14 751 0.000024654 - 1.087280428
121 RY*(5)N14 752 0.000001571 - 4.087689803
122 RY*(6)N14 753 0.000001323 - 2.077780042
123 RY*(7)N14 754 0.000002330 - 2.058312799
124 RY*(8)N14 755 0.000000621 - 1.955215456
125 RY*(9)N14 756 0.000002765 - 2.205763310
126 RY*(10)N14 757 0.000000483 - 1.988344974
127 RY*(1)H15 758 0.001154902 - 0.768881485
128 BD*(1)C1-C2 0.022349416 - 0.742662847
129 BD*(2)C1-C2 0.569242864 - 0.204553978
130 BD*(1)C1-C13 0.021557159 - 0.779767895
131 BD*(1)C1-H15 0.015707639 - 0.635697741
132 BD*(1)C2-C3 0.021747511 - 0.712568275
133 BD*(1)C2-C7 0.023885141 - 0.713691548
134 BD*(1)C3-C4 0.013608928 - 0.761239371
135 BD*(2)C3-C4 0.353331671 - 0.198643041
136 BD*(1)C3-H12 0.013621261 - 0.614594824
137 BD*(1)C4-C5 0.016419574 - 0.735720817
138 BD*(1)C4-H11 0.013451078 - 0.602548199
139 BD*(1)C5-C6 0.016556429 - 0.734569311
140 BD*(1)C5-H10 0.012603043 - 0.610265139
141 BD*(1)C6-C7 0.013574925 - 0.767053002
142 BD*(2)C6-C7 0.334216651 - 0.203361925
143 BD*(1)C6-H9 0.013474008 - 0.606985105
144 BD*(1)C7-H8 0.013613637 - 0.636616492
145 BD*(1)C13-N14 0.010919396 - 1.057568314
146 BD*(2)C13-N14 0.255596795 - 0.290915847
147 BD*(3)C13-N14 0.026349317 - 0.295608281

Quote

IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE.