WebMO Job Summary

395374: C2H2N2 HCN dimer, 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) EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry C2H2N2
Symmetry C*V
Basis 6-311+G(2d,p)
RB3LYP Energy -186.923382024 Hartree
Dipole Moment 6.9719 Debye
Server class (396947)
CPU time 81 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 1.7725038 0.05912436263
c 1.7725038 0.05912436263

Partial Charges

Atom Symbol Charge
1 C -0.031461  
2 H 0.253956  
3 N -0.234894  
4 N -0.121493  
5 C -0.051853  
6 H 0.185745  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -14.36933
2 - 2 - -14.31809
3 - 2 - -10.25907
4 - 2 - -10.20299
5 - 2 - -0.96437
6 - 2 - -0.91198
7 - 2 - -0.64093
8 - 2 - -0.58659
9 - 2 - -0.42966
10 - 2 - -0.40252
11 - 2 - -0.40252
12 - 2 - -0.37122
13 - 2 - -0.35128
14 - 2 - -0.35128
15 - 0 - -0.03455
16 - 0 - -0.03455
17 - 0 - -0.00649
18 - 0 - 0.01015
19 - 0 - 0.01255
20 - 0 - 0.01255
21 - 0 - 0.04128
22 - 0 - 0.05519
23 - 0 - 0.05519
24 - 0 - 0.09427
25 - 0 - 0.09427
26 - 0 - 0.09497
27 - 0 - 0.13704
28 - 0 - 0.14139
29 - 0 - 0.17494
30 - 0 - 0.17494
31 - 0 - 0.21223
32 - 0 - 0.21824
33 - 0 - 0.22526
34 - 0 - 0.22526
35 - 0 - 0.26172
36 - 0 - 0.29843
37 - 0 - 0.37746
38 - 0 - 0.41164
39 - 0 - 0.50647
40 - 0 - 0.50647
41 - 0 - 0.53509
42 - 0 - 0.53509
43 - 0 - 0.59205
44 - 0 - 0.59205
45 - 0 - 0.60497
46 - 0 - 0.63833
47 - 0 - 0.63833
48 - 0 - 0.69003
49 - 0 - 0.71589
50 - 0 - 0.7336
51 - 0 - 0.7336
52 - 0 - 0.80086
53 - 0 - 0.80245
54 - 0 - 0.80245
55 - 0 - 0.83379
56 - 0 - 0.84317
57 - 0 - 0.84317
58 - 0 - 0.8694
59 - 0 - 0.8694
60 - 0 - 0.89356
61 - 0 - 0.96308
62 - 0 - 1.11639
63 - 0 - 1.12886
64 - 0 - 1.12886
65 - 0 - 1.16777
66 - 0 - 1.17856
67 - 0 - 1.17856
68 - 0 - 1.24986
69 - 0 - 1.45148
70 - 0 - 1.45148
71 - 0 - 1.5113
72 - 0 - 1.5113
73 - 0 - 1.65331
74 - 0 - 1.80495
75 - 0 - 2.04187
76 - 0 - 2.05025
77 - 0 - 2.05025
78 - 0 - 2.0853
79 - 0 - 2.10958
80 - 0 - 2.10958
81 - 0 - 2.59179
82 - 0 - 2.66958
83 - 0 - 2.727
84 - 0 - 2.727
85 - 0 - 2.72861
86 - 0 - 2.74612
87 - 0 - 2.77084
88 - 0 - 2.77084
89 - 0 - 3.15887
90 - 0 - 3.15887
91 - 0 - 3.18165
92 - 0 - 3.18165
93 - 0 - 3.2104
94 - 0 - 3.2104
95 - 0 - 3.23388
96 - 0 - 3.23388
97 - 0 - 3.39792
98 - 0 - 3.50809
99 - 0 - 3.72833
100 - 0 - 3.8396
101 - 0 - 3.9383
102 - 0 - 3.9383
103 - 0 - 3.97918
104 - 0 - 3.97918
105 - 0 - 4.58724
106 - 0 - 4.72511
107 - 0 - 4.73883
108 - 0 - 4.73883
109 - 0 - 4.79029
110 - 0 - 4.79029
111 - 0 - 5.02117
112 - 0 - 5.02117
113 - 0 - 5.07884
114 - 0 - 5.07884
115 - 0 - 5.63626
116 - 0 - 5.6776
117 - 0 - 24.16013
118 - 0 - 24.18834
119 - 0 - 35.66333
120 - 0 - 35.79014
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C 0.09014  
2 H 0.23665  
3 N -0.34139  
4 N -0.36133  
5 C 0.14912  
6 H 0.22681  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999378079 - -10.076131124
2 C1 Val(2S) 0.989736073 - -0.192717377
3 C1 Ryd(3S) 0.014742185 - 0.531876847
4 C1 Ryd(5S) 0.000017733 - 22.295382438
5 C1 Ryd(4S) 0.000015327 - 0.589107282
6 C1 Val(2p) 0.894617660 - -0.110162216
7 C1 Ryd(3p) 0.000274457 - 0.647852883
8 C1 Ryd(4p) 0.000170246 - 1.288575247
9 C1 Ryd(5p) 0.000009020 - 1.480171239
10 C1 Val(2p) 0.894617660 - -0.110162216
11 C1 Ryd(3p) 0.000274457 - 0.647852883
12 C1 Ryd(4p) 0.000170246 - 1.288575247
13 C1 Ryd(5p) 0.000009020 - 1.480171239
14 C1 Val(2p) 1.102469949 - 0.032001654
15 C1 Ryd(3p) 0.010564135 - 1.275728463
16 C1 Ryd(4p) 0.000712854 - 1.497883761
17 C1 Ryd(5p) 0.000035628 - 1.526918549
18 C1 Ryd(4d) 0.000000000 - 3.052067377
19 C1 Ryd(3d) 0.000000000 - 0.990990289
20 C1 Ryd(4d) 0.000609388 - 3.181612225
21 C1 Ryd(3d) 0.000001032 - 1.750583146
22 C1 Ryd(4d) 0.000609388 - 3.181612225
23 C1 Ryd(3d) 0.000001032 - 1.750583146
24 C1 Ryd(4d) 0.000000000 - 3.052067334
25 C1 Ryd(3d) 0.000000000 - 0.990990287
26 C1 Ryd(4d) 0.000780103 - 4.124052395
27 C1 Ryd(3d) 0.000041083 - 2.513545889
28 H2 Val(1S) 0.761180944 - 0.030211850
29 H2 Ryd(3S) 0.000955682 - 1.713347236
30 H2 Ryd(2S) 0.000215874 - 1.376478376
31 H2 Ryd(2p) 0.000113020 - 1.716891561
32 H2 Ryd(2p) 0.000113020 - 1.716891561
33 H2 Ryd(2p) 0.000772940 - 2.814477887
34 N3 Cor(1S) 1.999640534 - -14.062953879
35 N3 Val(2S) 1.595878545 - -0.578238130
36 N3 Ryd(3S) 0.008223263 - 1.671792706
37 N3 Ryd(4S) 0.000039403 - 3.736007996
38 N3 Ryd(5S) 0.000000539 - 32.210966327
39 N3 Val(2p) 1.099354175 - -0.155723967
40 N3 Ryd(3p) 0.000121691 - 0.606265954
41 N3 Ryd(5p) 0.000008345 - 3.446248281
42 N3 Ryd(4p) 0.000003654 - 0.892961047
43 N3 Val(2p) 1.099354175 - -0.155723967
44 N3 Ryd(3p) 0.000121691 - 0.606265954
45 N3 Ryd(5p) 0.000008345 - 3.446248281
46 N3 Ryd(4p) 0.000003654 - 0.892961047
47 N3 Val(2p) 1.516783958 - -0.176157782
48 N3 Ryd(3p) 0.001881368 - 0.689709052
49 N3 Ryd(5p) 0.000345766 - 4.567490173
50 N3 Ryd(4p) 0.000022402 - 1.106345149
51 N3 Ryd(3d) 0.000000000 - 1.262549656
52 N3 Ryd(4d) 0.000000000 - 4.535430114
53 N3 Ryd(3d) 0.004614490 - 1.407102711
54 N3 Ryd(4d) 0.000000220 - 4.697560963
55 N3 Ryd(3d) 0.004614490 - 1.407102711
56 N3 Ryd(4d) 0.000000220 - 4.697560963
57 N3 Ryd(3d) 0.000000000 - 1.262549657
58 N3 Ryd(4d) 0.000000000 - 4.535430137
59 N3 Ryd(3d) 0.010346423 - 2.185891637
60 N3 Ryd(4d) 0.000025563 - 4.914873843
61 N4 Cor(1S) 1.999542971 - -14.121567265
62 N4 Val(2S) 1.585479151 - -0.623473024
63 N4 Ryd(3S) 0.011744281 - 1.230478955
64 N4 Ryd(4S) 0.000026040 - 3.788671506
65 N4 Ryd(5S) 0.000002567 - 32.136518896
66 N4 Val(2p) 1.108761642 - -0.209238255
67 N4 Ryd(4p) 0.000296038 - 0.616727568
68 N4 Ryd(5p) 0.000020410 - 3.659116313
69 N4 Ryd(3p) 0.000048390 - 0.573431871
70 N4 Val(2p) 1.108761642 - -0.209238255
71 N4 Ryd(4p) 0.000296038 - 0.616727568
72 N4 Ryd(5p) 0.000020410 - 3.659116313
73 N4 Ryd(3p) 0.000048390 - 0.573431871
74 N4 Val(2p) 1.526225076 - -0.234088854
75 N4 Ryd(3p) 0.003267255 - 1.086675751
76 N4 Ryd(5p) 0.000368065 - 4.372163527
77 N4 Ryd(4p) 0.000075392 - 1.121452568
78 N4 Ryd(3d) 0.000000000 - 1.280321533
79 N4 Ryd(4d) 0.000000000 - 4.417455874
80 N4 Ryd(3d) 0.004212569 - 1.423872407
81 N4 Ryd(4d) 0.000001648 - 4.577679895
82 N4 Ryd(3d) 0.004212569 - 1.423872407
83 N4 Ryd(4d) 0.000001648 - 4.577679895
84 N4 Ryd(3d) -0.000000000 - 1.280321470
85 N4 Ryd(4d) -0.000000000 - 4.417455828
86 N4 Ryd(3d) 0.007889307 - 2.201770163
87 N4 Ryd(4d) 0.000027454 - 4.795764562
88 C5 Cor(1S) 1.999391128 - -10.132509069
89 C5 Val(2S) 0.968791232 - -0.237662407
90 C5 Ryd(3S) 0.012200470 - 0.594265904
91 C5 Ryd(5S) 0.000016336 - 21.969077061
92 C5 Ryd(4S) 0.000008029 - 1.310847589
93 C5 Val(2p) 0.885729912 - -0.159223899
94 C5 Ryd(3p) 0.000133789 - 0.702046307
95 C5 Ryd(4p) 0.000130096 - 1.243114433
96 C5 Ryd(5p) 0.000005182 - 1.316363850
97 C5 Val(2p) 0.885729912 - -0.159223899
98 C5 Ryd(3p) 0.000133789 - 0.702046307
99 C5 Ryd(4p) 0.000130096 - 1.243114433
100 C5 Ryd(5p) 0.000005182 - 1.316363850
101 C5 Val(2p) 1.088104856 - -0.014555421
102 C5 Ryd(4p) 0.007805242 - 1.247754861
103 C5 Ryd(5p) 0.000490969 - 1.520086728
104 C5 Ryd(3p) 0.000026033 - 1.118430818
105 C5 Ryd(4d) 0.000000000 - 3.070924780
106 C5 Ryd(3d) 0.000000000 - 0.872726558
107 C5 Ryd(4d) 0.000619221 - 3.183354086
108 C5 Ryd(3d) 0.000006116 - 1.636435894
109 C5 Ryd(4d) 0.000619221 - 3.183354086
110 C5 Ryd(3d) 0.000006116 - 1.636435894
111 C5 Ryd(4d) 0.000000000 - 3.070924734
112 C5 Ryd(3d) -0.000000000 - 0.872726556
113 C5 Ryd(4d) 0.000770422 - 4.165300761
114 C5 Ryd(3d) 0.000028520 - 2.372828965
115 H6 Val(1S) 0.771800438 - -0.044789664
116 H6 Ryd(3S) 0.000416896 - 1.572202090
117 H6 Ryd(2S) 0.000159985 - 1.131200152
118 H6 Ryd(2p) 0.000137589 - 1.657615247
119 H6 Ryd(2p) 0.000137589 - 1.657615247
120 H6 Ryd(2p) 0.000535529 - 2.758900136

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(H2) 1s(53.12%)p0.88(46.85%)d0.00(0.02%) 1.254740941 - -0.240178666
2 BD(1)H2(C1) 2s(99.91%)p0.00(0.09%) 0.761847978 - 0.034462206
3 BD(1)C1(N3) 1s(47.50%)p1.10(52.43%)d0.00(0.07%) 0.851300565 - 0.118301895
4 BD(1)N3(C1) 3s(46.20%)p1.15(53.16%)d0.01(0.63%) 1.151342417 - -0.201262056
5 BD(2)C1(N3) 1s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.895656952 - -0.110415761
6 BD(2)N3(C1) 3s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.104101118 - -0.156519995
7 BD(3)C1(N3) 1s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.895656952 - -0.110415761
8 BD(3)N3(C1) 3s(0.00%)p1.00(99.58%)d0.00(0.42%) 1.104101118 - -0.156519995
9 BD(1)N4(C5) 4s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.113267505 - -0.209044346
10 BD(1)C5(N4) 5s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.886612593 - -0.158816130
11 BD(2)N4(C5) 4s(0.00%)p1.00(99.62%)d0.00(0.38%) 1.113267505 - -0.209044346
12 BD(2)C5(N4) 5s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.886612593 - -0.158816130
13 BD(3)N4(C5) 4s(47.45%)p1.10(52.01%)d0.01(0.54%) 1.163363291 - -0.264765716
14 BD(3)C5(N4) 5s(47.99%)p1.08(51.94%)d0.00(0.07%) 0.838041549 - 0.082162959
15 BD(1)C5(H6) 5s(52.48%)p0.90(47.50%)d0.00(0.02%) 1.230024107 - -0.297444352
16 BD(1)H6(C5) 6s(99.93%)p0.00(0.07%) 0.772324659 - -0.041344856
17 CR(1)C1 s(100.00%) 1.999378513 - -10.076269891
18 CR(1)N3 s(100.00%)p0.00(0.00%) 1.999637654 - -14.064449958
19 CR(1)N4 s(100.00%)p0.00(0.00%) 1.999542204 - -14.122242436
20 CR(1)C5 s(100.00%) 1.999393334 - -10.132756660
21 LP(1)N3 s(54.07%)p0.85(45.78%)d0.00(0.15%) 1.978679063 - -0.524033200
22 LP(1)N4 s(53.01%)p0.88(46.91%)d0.00(0.08%) 1.966836327 - -0.571375571
23 RY*(1)C1 s(40.68%)p1.46(59.22%)d0.00(0.10%) 0.012888042 - 1.078589897
24 RY*(2)C1 s(28.24%)p2.27(64.14%)d0.27(7.62%) 0.000128248 - 1.278160562
25 RY*(3)C1 s(0.00%)p1.00(94.95%)d0.05(5.05%) 0.000024851 - 0.336838783
26 RY*(4)C1 s(0.00%)p1.00(94.95%)d0.05(5.05%) 0.000024851 - 0.336838783
27 RY*(5)C1 s(34.69%)p0.62(21.46%)d1.26(43.85%) 0.000034470 - 3.868917815
28 RY*(6)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 2.458613403
29 RY*(7)C1 s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.000000000 - 0.728964842
30 RY*(8)C1 s(85.48%)p0.03(2.49%)d0.14(12.03%) 0.000000718 - 17.805897176
31 RY*(9)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 2.458613403
32 RY*(10)C1 s(70.28%)p0.39(27.10%)d0.04(2.61%) 0.000004973 - 2.035256141
33 RY*(11)C1 s(0.00%)p1.00(99.84%)d0.00(0.16%) 0.000000000 - 0.728964842
34 RY*(12)C1 s(17.85%)p4.13(73.70%)d0.47(8.44%) 0.000005484 - 1.855390525
35 RY*(13)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.052067377
36 RY*(14)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.990990289
37 RY*(15)C1 s(0.00%)p1.00(1.20%)d82.63(98.80%) 0.000000000 - 3.144927289
38 RY*(16)C1 s(0.00%)p1.00(4.08%)d23.49(95.92%) -0.000000000 - 1.679703969
39 RY*(17)C1 s(0.00%)p1.00(1.20%)d82.63(98.80%) -0.000000000 - 3.144927289
40 RY*(18)C1 s(0.00%)p1.00(4.08%)d23.49(95.92%) 0.000000000 - 1.679703969
41 RY*(19)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.052067334
42 RY*(20)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.990990287
43 RY*(21)C1 s(20.38%)p1.64(33.51%)d2.26(46.11%) 0.000003822 - 4.235285816
44 RY*(22)C1 s(1.76%)p10.83(19.09%)d44.91(79.15%) 0.000007375 - 2.158297505
45 RY*(1)H2 s(99.52%)p0.00(0.48%) 0.000969149 - 1.692899712
46 RY*(2)H2 s(95.16%)p0.05(4.84%) 0.000222983 - 1.523724940
47 RY*(3)H2 s(0.00%)p1.00(100.00%) 0.000113020 - 1.716891561
48 RY*(4)H2 s(0.00%)p1.00(100.00%) 0.000113020 - 1.716891561
49 RY*(5)H2 s(5.41%)p17.47(94.59%) 0.000085330 - 2.683428490
50 RY*(1)N3 s(83.46%)p0.16(13.46%)d0.04(3.07%) 0.003236000 - 1.866099186
51 RY*(2)N3 s(5.59%)p12.53(70.07%)d4.35(24.34%) 0.000275702 - 0.961607223
52 RY*(3)N3 s(99.90%)p0.00(0.07%)d0.00(0.03%) 0.000000166 - 32.268836587
53 RY*(4)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000305 - 0.604912578
54 RY*(5)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000227 - 3.446340937
55 RY*(6)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000064 - 0.892955129
56 RY*(7)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000305 - 0.604912578
57 RY*(8)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000227 - 3.446340937
58 RY*(9)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000064 - 0.892955129
59 RY*(10)N3 s(96.00%)p0.00(0.07%)d0.04(3.94%) 0.000004550 - 3.933297007
60 RY*(11)N3 s(11.81%)p7.43(87.67%)d0.04(0.53%) 0.000000573 - 4.056080499
61 RY*(12)N3 s(0.23%)p99.99(99.38%)d1.74(0.40%) 0.000000162 - 1.113934477
62 RY*(13)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.262549656
63 RY*(14)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.535430114
64 RY*(15)N3 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000000642 - 1.409165363
65 RY*(16)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000219 - 4.697560977
66 RY*(17)N3 s(0.00%)p1.00(0.42%)d99.99(99.58%) 0.000000642 - 1.409165363
67 RY*(18)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000219 - 4.697560977
68 RY*(19)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.262549657
69 RY*(20)N3 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.535430137
70 RY*(21)N3 s(2.58%)p11.73(30.31%)d25.98(67.11%) 0.000009957 - 1.956197273
71 RY*(22)N3 s(0.16%)p0.27(0.04%)d99.99(99.80%) 0.000001521 - 4.899420056
72 RY*(1)N4 s(80.77%)p0.23(18.23%)d0.01(1.00%) 0.003745931 - 1.447106055
73 RY*(2)N4 s(9.98%)p8.99(89.65%)d0.04(0.37%) 0.001024371 - 0.978335085
74 RY*(3)N4 s(5.78%)p4.11(23.79%)d12.18(70.43%) 0.000109232 - 2.127923465
75 RY*(4)N4 s(0.00%)p1.00(95.92%)d0.04(4.08%) 0.000073192 - 0.256628255
76 RY*(5)N4 s(0.00%)p1.00(95.92%)d0.04(4.08%) 0.000073192 - 0.256628255
77 RY*(6)N4 s(9.65%)p6.76(65.30%)d2.59(25.04%) 0.000025355 - 0.808394340
78 RY*(7)N4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.453306490
79 RY*(8)N4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.180859962
80 RY*(9)N4 s(99.61%)p0.00(0.36%)d0.00(0.03%) 0.000000007 - 32.494639542
81 RY*(10)N4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 1.453306490
82 RY*(11)N4 s(11.24%)p7.41(83.28%)d0.49(5.49%) 0.000000630 - 4.420741722
83 RY*(12)N4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 3.180859962
84 RY*(13)N4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.280321533
85 RY*(14)N4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 4.417455874
86 RY*(15)N4 s(0.00%)p1.00(4.29%)d22.31(95.71%) -0.000000000 - 1.382892720
87 RY*(16)N4 s(0.00%)p1.00(0.16%)d99.99(99.84%) -0.000000000 - 4.576946718
88 RY*(17)N4 s(0.00%)p1.00(4.29%)d22.31(95.71%) 0.000000000 - 1.382892720
89 RY*(18)N4 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000000000 - 4.576946718
90 RY*(19)N4 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.280321470
91 RY*(20)N4 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 4.417455828
92 RY*(21)N4 s(81.45%)p0.23(18.49%)d0.00(0.05%) 0.000000127 - 3.465230476
93 RY*(22)N4 s(1.05%)p1.90(1.99%)d92.53(96.96%) 0.000000082 - 4.970379823
94 RY*(1)C5 s(46.10%)p1.17(53.80%)d0.00(0.10%) 0.010094808 - 1.255799312
95 RY*(2)C5 s(26.16%)p2.21(57.85%)d0.61(15.99%) 0.000044295 - 2.223099194
96 RY*(3)C5 s(35.42%)p1.71(60.68%)d0.11(3.90%) 0.000023950 - 0.985690379
97 RY*(4)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000001398 - 0.704573878
98 RY*(5)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000534 - 1.242812874
99 RY*(6)C5 s(0.00%)p1.00(100.00%) 0.000005177 - 1.316365012
100 RY*(7)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000001398 - 0.704573878
101 RY*(8)C5 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000534 - 1.242812874
102 RY*(9)C5 s(0.00%)p1.00(100.00%) 0.000005177 - 1.316365012
103 RY*(10)C5 s(97.55%)p0.02(2.34%)d0.00(0.11%) 0.000000613 - 21.157007452
104 RY*(11)C5 s(2.00%)p48.78(97.57%)d0.21(0.43%) 0.000001694 - 2.100839569
105 RY*(12)C5 s(83.61%)p0.19(15.57%)d0.01(0.82%) 0.000001212 - 0.864635692
106 RY*(13)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.070924780
107 RY*(14)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 0.872726558
108 RY*(15)C5 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000000095 - 3.180647695
109 RY*(16)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000004519 - 1.636507341
110 RY*(17)C5 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000000095 - 3.180647695
111 RY*(18)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000004519 - 1.636507341
112 RY*(19)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 3.070924734
113 RY*(20)C5 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 0.872726556
114 RY*(21)C5 s(8.63%)p1.02(8.79%)d9.57(82.58%) 0.000001982 - 3.410417153
115 RY*(22)C5 s(0.05%)p82.89(3.96%)d99.99(95.99%) 0.000005694 - 2.264415092
116 RY*(1)H6 s(99.88%)p0.00(0.12%) 0.000420606 - 1.567020385
117 RY*(2)H6 s(99.50%)p0.01(0.50%) 0.000160777 - 1.104409300
118 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000137589 - 1.657615247
119 RY*(4)H6 s(0.00%)p1.00(100.00%) 0.000137589 - 1.657615247
120 RY*(5)H6 s(0.69%)p99.99(99.31%) 0.000006807 - 2.787427884

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-H2 1, 2 1.992065463 - -0.627571077
2 BD(1)C1-N3 3, 4 1.998132129 - -1.062388386
3 BD(2)C1-N3 5, 6 1.999727363 - -0.351153884
4 BD(3)C1-N3 7, 8 1.999727363 - -0.351153884
5 BD(1)N4-C5 9, 10 1.999803624 - -0.402343138
6 BD(2)N4-C5 11, 12 1.999803624 - -0.402343138
7 BD(3)N4-C5 13, 14 1.997736720 - -1.117635940
8 BD(1)C5-H6 15, 16 1.992581926 - -0.682759550
9 CR(1)C1 17 1.999378513 - -10.076269891
10 CR(1)N3 18 1.999637654 - -14.064449958
11 CR(1)N4 19 1.999542203 - -14.122242429
12 CR(1)C5 20 1.999393334 - -10.132756660
13 LP(1)N3 21 1.978679063 - -0.524033200
14 LP(1)N4 22 1.966836326 - -0.571375571
15 RY*(1)C1 23 0.012888042 - 1.078589897
16 RY*(2)C1 24 0.000128248 - 1.278160562
17 RY*(3)C1 25 0.000024851 - 0.336838783
18 RY*(4)C1 26 0.000024851 - 0.336838783
19 RY*(5)C1 27 0.000034470 - 3.868917815
20 RY*(6)C1 28 -0.000000000 - 2.458613403
21 RY*(7)C1 29 0.000000000 - 0.728964842
22 RY*(8)C1 30 0.000000718 - 17.805897176
23 RY*(9)C1 31 -0.000000000 - 2.458613403
24 RY*(10)C1 32 0.000004973 - 2.035256141
25 RY*(11)C1 33 0.000000000 - 0.728964842
26 RY*(12)C1 34 0.000005484 - 1.855390525
27 RY*(13)C1 35 0.000000000 - 3.052067377
28 RY*(14)C1 36 0.000000000 - 0.990990289
29 RY*(15)C1 37 -0.000000000 - 3.144927289
30 RY*(16)C1 38 -0.000000000 - 1.679703969
31 RY*(17)C1 39 0.000000000 - 3.144927289
32 RY*(18)C1 40 0.000000000 - 1.679703969
33 RY*(19)C1 41 0.000000000 - 3.052067334
34 RY*(20)C1 42 0.000000000 - 0.990990287
35 RY*(21)C1 43 0.000003822 - 4.235285816
36 RY*(22)C1 44 0.000007375 - 2.158297505
37 RY*(1)H2 45 0.000969149 - 1.692899712
38 RY*(2)H2 46 0.000222983 - 1.523724940
39 RY*(3)H2 47 0.000113020 - 1.716891561
40 RY*(4)H2 48 0.000113020 - 1.716891561
41 RY*(5)H2 49 0.000085330 - 2.683428490
42 RY*(1)N3 50 0.003236000 - 1.866099186
43 RY*(2)N3 51 0.000275702 - 0.961607223
44 RY*(3)N3 52 0.000000166 - 32.268836587
45 RY*(4)N3 53 0.000000305 - 0.604912578
46 RY*(5)N3 54 0.000000227 - 3.446340937
47 RY*(6)N3 55 0.000000064 - 0.892955129
48 RY*(7)N3 56 0.000000305 - 0.604912578
49 RY*(8)N3 57 0.000000227 - 3.446340937
50 RY*(9)N3 58 0.000000064 - 0.892955129
51 RY*(10)N3 59 0.000004550 - 3.933297007
52 RY*(11)N3 60 0.000000573 - 4.056080499
53 RY*(12)N3 61 0.000000162 - 1.113934477
54 RY*(13)N3 62 0.000000000 - 1.262549656
55 RY*(14)N3 63 0.000000000 - 4.535430114
56 RY*(15)N3 64 0.000000642 - 1.409165363
57 RY*(16)N3 65 0.000000219 - 4.697560977
58 RY*(17)N3 66 0.000000642 - 1.409165363
59 RY*(18)N3 67 0.000000219 - 4.697560977
60 RY*(19)N3 68 0.000000000 - 1.262549657
61 RY*(20)N3 69 0.000000000 - 4.535430137
62 RY*(21)N3 70 0.000009957 - 1.956197273
63 RY*(22)N3 71 0.000001521 - 4.899420056
64 RY*(1)N4 72 0.003745931 - 1.447106055
65 RY*(2)N4 73 0.001024371 - 0.978335085
66 RY*(3)N4 74 0.000109232 - 2.127923465
67 RY*(4)N4 75 0.000073192 - 0.256628255
68 RY*(5)N4 76 0.000073192 - 0.256628255
69 RY*(6)N4 77 0.000025355 - 0.808394340
70 RY*(7)N4 78 0.000000000 - 1.453306490
71 RY*(8)N4 79 0.000000000 - 3.180859962
72 RY*(9)N4 80 0.000000007 - 32.494639542
73 RY*(10)N4 81 0.000000000 - 1.453306490
74 RY*(11)N4 82 0.000000630 - 4.420741722
75 RY*(12)N4 83 0.000000000 - 3.180859962
76 RY*(13)N4 84 0.000000000 - 1.280321533
77 RY*(14)N4 85 0.000000000 - 4.417455874
78 RY*(15)N4 86 -0.000000000 - 1.382892720
79 RY*(16)N4 87 -0.000000000 - 4.576946718
80 RY*(17)N4 88 0.000000000 - 1.382892720
81 RY*(18)N4 89 0.000000000 - 4.576946718
82 RY*(19)N4 90 -0.000000000 - 1.280321470
83 RY*(20)N4 91 -0.000000000 - 4.417455828
84 RY*(21)N4 92 0.000000127 - 3.465230476
85 RY*(22)N4 93 0.000000082 - 4.970379823
86 RY*(1)C5 94 0.010094808 - 1.255799312
87 RY*(2)C5 95 0.000044295 - 2.223099194
88 RY*(3)C5 96 0.000023950 - 0.985690379
89 RY*(4)C5 97 0.000001398 - 0.704573878
90 RY*(5)C5 98 0.000000534 - 1.242812874
91 RY*(6)C5 99 0.000005177 - 1.316365012
92 RY*(7)C5 100 0.000001398 - 0.704573878
93 RY*(8)C5 101 0.000000534 - 1.242812874
94 RY*(9)C5 102 0.000005177 - 1.316365012
95 RY*(10)C5 103 0.000000613 - 21.157007452
96 RY*(11)C5 104 0.000001694 - 2.100839569
97 RY*(12)C5 105 0.000001212 - 0.864635692
98 RY*(13)C5 106 0.000000000 - 3.070924780
99 RY*(14)C5 107 0.000000000 - 0.872726558
100 RY*(15)C5 108 0.000000095 - 3.180647695
101 RY*(16)C5 109 0.000004519 - 1.636507341
102 RY*(17)C5 110 0.000000095 - 3.180647695
103 RY*(18)C5 111 0.000004519 - 1.636507341
104 RY*(19)C5 112 0.000000000 - 3.070924734
105 RY*(20)C5 113 -0.000000000 - 0.872726556
106 RY*(21)C5 114 0.000001982 - 3.410417153
107 RY*(22)C5 115 0.000005694 - 2.264415092
108 RY*(1)H6 116 0.000420606 - 1.567020385
109 RY*(2)H6 117 0.000160777 - 1.104409300
110 RY*(3)H6 118 0.000137589 - 1.657615247
111 RY*(4)H6 119 0.000137589 - 1.657615247
112 RY*(5)H6 120 0.000006807 - 2.787427884
113 BD*(1)C1-H2 0.024523456 - 0.421854617
114 BD*(1)C1-N3 0.004510853 - 0.979428225
115 BD*(2)C1-N3 0.000030708 - 0.084218128
116 BD*(3)C1-N3 0.000030708 - 0.084218128
117 BD*(1)N4-C5 0.000076474 - 0.034482662
118 BD*(2)N4-C5 0.000076474 - 0.034482662
119 BD*(3)N4-C5 0.003668120 - 0.935033183
120 BD*(1)C5-H6 0.009766839 - 0.343970342

Quote

IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB.