WebMO Job Summary

547251: 4-Aminopyridine, 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
Stoichiometry C5H6N2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -303.64279125 Hartree
Dipole Moment 3.9517 Debye
Server batch (560299)
CPU time 57.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.9472573 0.19837915002
b 2.6011069 0.08676358696
c 1.8119582 0.06044041975

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -14.35623 Ha
2 - 2 - -14.30976 Ha
3 - 2 - -10.24358 Ha
4 - 2 - -10.2127 Ha
5 - 2 - -10.2127 Ha
6 - 2 - -10.18674 Ha
7 - 2 - -10.18674 Ha
8 - 2 - -0.93847 Ha
9 - 2 - -0.91413 Ha
10 - 2 - -0.77225 Ha
11 - 2 - -0.75122 Ha
12 - 2 - -0.62827 Ha
13 - 2 - -0.6167 Ha
14 - 2 - -0.53091 Ha
15 - 2 - -0.52902 Ha
16 - 2 - -0.4711 Ha
17 - 2 - -0.44949 Ha
18 - 2 - -0.42976 Ha
19 - 2 - -0.4196 Ha
20 - 2 - -0.39641 Ha
21 - 2 - -0.35305 Ha
22 - 2 - -0.33634 Ha
23 - 2 - -0.25306 Ha
24 - 2 - -0.24318 Ha
25 - 2 - -0.22448 Ha
26 - 0 - -8e-05 Ha
27 - 0 - 0.0034 Ha
28 - 0 - 0.07045 Ha
29 - 0 - 0.11088 Ha
30 - 0 - 0.1135 Ha
31 - 0 - 0.15999 Ha
32 - 0 - 0.16227 Ha
33 - 0 - 0.17542 Ha
34 - 0 - 0.18878 Ha
35 - 0 - 0.22579 Ha
36 - 0 - 0.32133 Ha
37 - 0 - 0.32337 Ha
38 - 0 - 0.3343 Ha
39 - 0 - 0.33596 Ha
40 - 0 - 0.4691 Ha
41 - 0 - 0.49454 Ha
42 - 0 - 0.52389 Ha
43 - 0 - 0.52459 Ha
44 - 0 - 0.57131 Ha
45 - 0 - 0.58421 Ha
46 - 0 - 0.5942 Ha
47 - 0 - 0.60356 Ha
48 - 0 - 0.60818 Ha
49 - 0 - 0.62001 Ha
50 - 0 - 0.65096 Ha
51 - 0 - 0.6615 Ha
52 - 0 - 0.6872 Ha
53 - 0 - 0.69551 Ha
54 - 0 - 0.71419 Ha
55 - 0 - 0.77688 Ha
56 - 0 - 0.82842 Ha
57 - 0 - 0.8397 Ha
58 - 0 - 0.85538 Ha
59 - 0 - 0.87516 Ha
60 - 0 - 0.87834 Ha
61 - 0 - 0.88373 Ha
62 - 0 - 0.89028 Ha
63 - 0 - 0.91654 Ha
64 - 0 - 0.96536 Ha
65 - 0 - 0.98738 Ha
66 - 0 - 1.025 Ha
67 - 0 - 1.04801 Ha
68 - 0 - 1.10121 Ha
69 - 0 - 1.14963 Ha
70 - 0 - 1.17073 Ha
71 - 0 - 1.22494 Ha
72 - 0 - 1.26621 Ha
73 - 0 - 1.29247 Ha
74 - 0 - 1.35036 Ha
75 - 0 - 1.4405 Ha
76 - 0 - 1.47577 Ha
77 - 0 - 1.48234 Ha
78 - 0 - 1.50908 Ha
79 - 0 - 1.51255 Ha
80 - 0 - 1.53984 Ha
81 - 0 - 1.69261 Ha
82 - 0 - 1.79169 Ha
83 - 0 - 1.7952 Ha
84 - 0 - 1.80788 Ha
85 - 0 - 1.89403 Ha
86 - 0 - 1.90113 Ha
87 - 0 - 1.95134 Ha
88 - 0 - 1.97747 Ha
89 - 0 - 2.04743 Ha
90 - 0 - 2.12356 Ha
91 - 0 - 2.12628 Ha
92 - 0 - 2.1561 Ha
93 - 0 - 2.2003 Ha
94 - 0 - 2.21599 Ha
95 - 0 - 2.28376 Ha
96 - 0 - 2.29237 Ha
97 - 0 - 2.36474 Ha
98 - 0 - 2.44283 Ha
99 - 0 - 2.46062 Ha
100 - 0 - 2.48607 Ha
101 - 0 - 2.58477 Ha
102 - 0 - 2.59623 Ha
103 - 0 - 2.66925 Ha
104 - 0 - 2.69252 Ha
105 - 0 - 2.70704 Ha
106 - 0 - 2.75263 Ha
107 - 0 - 2.86104 Ha
108 - 0 - 2.91933 Ha
109 - 0 - 3.09702 Ha
110 - 0 - 3.38532 Ha
111 - 0 - 3.82281 Ha
112 - 0 - 4.05809 Ha
113 - 0 - 4.10843 Ha
114 - 0 - 4.1448 Ha
115 - 0 - 4.26815 Ha
116 - 0 - 4.32764 Ha
117 - 0 - 4.6273 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.32884  
2 C 0.03108  
3 N -0.48669  
4 C 0.03108  
5 C -0.32884  
6 C 0.19419  
7 N -0.82334  
8 H 0.40198  
9 H 0.40198  
10 H 0.23299  
11 H 0.22072  
12 H 0.22072  
13 H 0.23299  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999005094 - -10.040406008 Hartree
2 C1 Val(2S) 0.965944661 - -0.172477579 Hartree
3 C1 Ryd(3S) 0.000629118 - 1.139927229 Hartree
4 C1 Ryd(4S) 0.000049417 - 4.082540591 Hartree
5 C1 Val(2p) 1.087009656 - -0.108442953 Hartree
6 C1 Ryd(3p) 0.000771334 - 0.625937022 Hartree
7 C1 Val(2p) 1.112089200 - -0.053218756 Hartree
8 C1 Ryd(3p) 0.004229505 - 0.825082123 Hartree
9 C1 Val(2p) 1.153198575 - -0.051684431 Hartree
10 C1 Ryd(3p) 0.003341170 - 1.031308690 Hartree
11 C1 Ryd(3d) 0.000384763 - 1.915630035 Hartree
12 C1 Ryd(3d) 0.000364729 - 1.844066905 Hartree
13 C1 Ryd(3d) 0.000773277 - 2.385342167 Hartree
14 C1 Ryd(3d) 0.000407692 - 2.393621856 Hartree
15 C1 Ryd(3d) 0.000644495 - 2.334467823 Hartree
16 C2 Cor(1S) 1.999207013 - -10.076456436 Hartree
17 C2 Val(2S) 0.930230121 - -0.160238220 Hartree
18 C2 Ryd(3S) 0.001360097 - 1.156312322 Hartree
19 C2 Ryd(4S) 0.000095499 - 3.833103549 Hartree
20 C2 Val(2p) 0.927231750 - -0.099138340 Hartree
21 C2 Ryd(3p) 0.000747845 - 0.605830478 Hartree
22 C2 Val(2p) 1.042788339 - -0.014396693 Hartree
23 C2 Ryd(3p) 0.009065988 - 0.723729060 Hartree
24 C2 Val(2p) 1.046502031 - -0.027220828 Hartree
25 C2 Ryd(3p) 0.007388636 - 0.955915823 Hartree
26 C2 Ryd(3d) 0.000795797 - 1.966669697 Hartree
27 C2 Ryd(3d) 0.000584420 - 1.983989452 Hartree
28 C2 Ryd(3d) 0.001266378 - 2.512938107 Hartree
29 C2 Ryd(3d) 0.000459354 - 2.414207905 Hartree
30 C2 Ryd(3d) 0.001199391 - 2.394474278 Hartree
31 N3 Cor(1S) 1.999482761 - -14.116301053 Hartree
32 N3 Val(2S) 1.380108774 - -0.493386441 Hartree
33 N3 Ryd(3S) 0.000538433 - 1.765548234 Hartree
34 N3 Ryd(4S) 0.000011371 - 3.918633792 Hartree
35 N3 Val(2p) 1.199245577 - -0.152222211 Hartree
36 N3 Ryd(3p) 0.000656827 - 0.850196704 Hartree
37 N3 Val(2p) 1.679336088 - -0.192651070 Hartree
38 N3 Ryd(3p) 0.006086769 - 0.901516364 Hartree
39 N3 Val(2p) 1.206315200 - -0.132084110 Hartree
40 N3 Ryd(3p) 0.003916007 - 1.173933612 Hartree
41 N3 Ryd(3d) 0.002842641 - 1.777600391 Hartree
42 N3 Ryd(3d) 0.000288561 - 1.793355046 Hartree
43 N3 Ryd(3d) 0.003221791 - 2.393849076 Hartree
44 N3 Ryd(3d) 0.003229686 - 1.972481401 Hartree
45 N3 Ryd(3d) 0.001411254 - 2.182514363 Hartree
46 C4 Cor(1S) 1.999207013 - -10.076456436 Hartree
47 C4 Val(2S) 0.930230121 - -0.160238220 Hartree
48 C4 Ryd(3S) 0.001360097 - 1.156312322 Hartree
49 C4 Ryd(4S) 0.000095499 - 3.833103549 Hartree
50 C4 Val(2p) 0.927231750 - -0.099138340 Hartree
51 C4 Ryd(3p) 0.000747845 - 0.605830478 Hartree
52 C4 Val(2p) 1.042788339 - -0.014396693 Hartree
53 C4 Ryd(3p) 0.009065988 - 0.723729060 Hartree
54 C4 Val(2p) 1.046502031 - -0.027220828 Hartree
55 C4 Ryd(3p) 0.007388636 - 0.955915823 Hartree
56 C4 Ryd(3d) 0.000795797 - 1.966669697 Hartree
57 C4 Ryd(3d) 0.000584420 - 1.983989452 Hartree
58 C4 Ryd(3d) 0.001266378 - 2.512938107 Hartree
59 C4 Ryd(3d) 0.000459354 - 2.414207905 Hartree
60 C4 Ryd(3d) 0.001199391 - 2.394474278 Hartree
61 C5 Cor(1S) 1.999005094 - -10.040406008 Hartree
62 C5 Val(2S) 0.965944661 - -0.172477579 Hartree
63 C5 Ryd(3S) 0.000629118 - 1.139927229 Hartree
64 C5 Ryd(4S) 0.000049417 - 4.082540591 Hartree
65 C5 Val(2p) 1.087009656 - -0.108442953 Hartree
66 C5 Ryd(3p) 0.000771334 - 0.625937022 Hartree
67 C5 Val(2p) 1.112089200 - -0.053218756 Hartree
68 C5 Ryd(3p) 0.004229505 - 0.825082123 Hartree
69 C5 Val(2p) 1.153198575 - -0.051684431 Hartree
70 C5 Ryd(3p) 0.003341170 - 1.031308690 Hartree
71 C5 Ryd(3d) 0.000384763 - 1.915630035 Hartree
72 C5 Ryd(3d) 0.000364729 - 1.844066905 Hartree
73 C5 Ryd(3d) 0.000773277 - 2.385342167 Hartree
74 C5 Ryd(3d) 0.000407692 - 2.393621856 Hartree
75 C5 Ryd(3d) 0.000644495 - 2.334467823 Hartree
76 C6 Cor(1S) 1.998990153 - -10.098134510 Hartree
77 C6 Val(2S) 0.844769653 - -0.138535758 Hartree
78 C6 Ryd(3S) 0.001304781 - 0.997199850 Hartree
79 C6 Ryd(4S) 0.000110976 - 4.053918843 Hartree
80 C6 Val(2p) 0.934519153 - -0.107401067 Hartree
81 C6 Ryd(3p) 0.000692607 - 0.657243293 Hartree
82 C6 Val(2p) 0.908435240 - -0.033765013 Hartree
83 C6 Ryd(3p) 0.005941617 - 0.996347068 Hartree
84 C6 Val(2p) 1.101349269 - -0.058133630 Hartree
85 C6 Ryd(3p) 0.004765528 - 0.912718189 Hartree
86 C6 Ryd(3d) 0.001893946 - 1.932626341 Hartree
87 C6 Ryd(3d) 0.000615861 - 1.905913706 Hartree
88 C6 Ryd(3d) 0.000844091 - 2.467692988 Hartree
89 C6 Ryd(3d) 0.000783431 - 2.334478205 Hartree
90 C6 Ryd(3d) 0.000790508 - 2.386928514 Hartree
91 N7 Cor(1S) 1.999483616 - -14.200243615 Hartree
92 N7 Val(2S) 1.341436265 - -0.556524069 Hartree
93 N7 Ryd(3S) 0.000091234 - 1.478348048 Hartree
94 N7 Ryd(4S) 0.000014976 - 3.727426272 Hartree
95 N7 Val(2p) 1.757711142 - -0.250425296 Hartree
96 N7 Ryd(3p) 0.003403229 - 0.746161948 Hartree
97 N7 Val(2p) 1.313518255 - -0.213998971 Hartree
98 N7 Ryd(3p) 0.002292382 - 0.773826166 Hartree
99 N7 Val(2p) 1.399840233 - -0.217888040 Hartree
100 N7 Ryd(3p) 0.001821360 - 1.061491479 Hartree
101 N7 Ryd(3d) 0.000884001 - 1.913486556 Hartree
102 N7 Ryd(3d) 0.000886031 - 2.021713474 Hartree
103 N7 Ryd(3d) 0.000507982 - 2.226942074 Hartree
104 N7 Ryd(3d) 0.000849769 - 2.318605411 Hartree
105 N7 Ryd(3d) 0.000599995 - 2.122506414 Hartree
106 H8 Val(1S) 0.596661451 - 0.121569158 Hartree
107 H8 Ryd(2S) 0.001359093 - 0.570062072 Hartree
108 H9 Val(1S) 0.596661451 - 0.121569158 Hartree
109 H9 Ryd(2S) 0.001359093 - 0.570062072 Hartree
110 H10 Val(1S) 0.765805049 - 0.081399157 Hartree
111 H10 Ryd(2S) 0.001205867 - 0.569288646 Hartree
112 H11 Val(1S) 0.778169084 - 0.095586069 Hartree
113 H11 Ryd(2S) 0.001114597 - 0.579925860 Hartree
114 H12 Val(1S) 0.778169084 - 0.095586069 Hartree
115 H12 Ryd(2S) 0.001114597 - 0.579925860 Hartree
116 H13 Val(1S) 0.765805049 - 0.081399157 Hartree
117 H13 Ryd(2S) 0.001205867 - 0.569288646 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(35.64%)p1.80(64.32%)d0.00(0.04%) 1.030676393 - -0.063965059 Hartree
2 BD(1)C2(C1) 2s(38.30%)p1.61(61.65%)d0.00(0.05%) 0.978073961 - -0.046338861 Hartree
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.087575706 - -0.109016104 Hartree
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.94%)d0.00(0.06%) 0.927615341 - -0.100367065 Hartree
5 BD(1)C1(C6) 1s(34.15%)p1.93(65.81%)d0.00(0.04%) 0.976236991 - -0.054705917 Hartree
6 BD(1)C6(C1) 6s(35.51%)p1.81(64.45%)d0.00(0.03%) 1.020637484 - -0.079534996 Hartree
7 BD(1)C1(H13) 1s(30.17%)p2.31(69.79%)d0.00(0.05%) 1.227892732 - -0.141192632 Hartree
8 BD(1)H13(C1) 13s(100.00%) 0.765801997 - 0.082464867 Hartree
9 BD(1)C2(N3) 2s(31.51%)p2.17(68.42%)d0.00(0.06%) 0.823418868 - -0.001493482 Hartree
10 BD(1)N3(C2) 3s(34.95%)p1.86(64.85%)d0.01(0.20%) 1.176953763 - -0.243061859 Hartree
11 BD(1)C2(H12) 2s(30.15%)p2.31(69.79%)d0.00(0.06%) 1.225183208 - -0.127516706 Hartree
12 BD(1)H12(C2) 12s(100.00%) 0.778160161 - 0.097415769 Hartree
13 BD(1)N3(C4) 3s(34.95%)p1.86(64.85%)d0.01(0.20%) 1.176953870 - -0.243061753 Hartree
14 BD(1)C4(N3) 4s(31.51%)p2.17(68.42%)d0.00(0.06%) 0.823418867 - -0.001493476 Hartree
15 BD(2)N3(C4) 3s(0.00%)p1.00(99.76%)d0.00(0.24%) 1.202065011 - -0.152476655 Hartree
16 BD(2)C4(N3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.927424075 - -0.098500103 Hartree
17 BD(1)C4(C5) 4s(38.30%)p1.61(61.65%)d0.00(0.05%) 0.978073111 - -0.046338777 Hartree
18 BD(1)C5(C4) 5s(35.64%)p1.80(64.32%)d0.00(0.04%) 1.030677744 - -0.063965777 Hartree
19 BD(1)C4(H11) 4s(30.15%)p2.31(69.79%)d0.00(0.06%) 1.225183192 - -0.127516664 Hartree
20 BD(1)H11(C4) 11s(100.00%) 0.778160161 - 0.097415769 Hartree
21 BD(1)C5(C6) 5s(34.15%)p1.93(65.81%)d0.00(0.04%) 0.976252388 - -0.054712023 Hartree
22 BD(1)C6(C5) 6s(35.51%)p1.81(64.45%)d0.00(0.03%) 1.020642283 - -0.079542791 Hartree
23 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.087527567 - -0.108756307 Hartree
24 BD(2)C6(C5) 6s(0.01%)p1.00(99.95%)d0.00(0.05%) 0.934713655 - -0.108252850 Hartree
25 BD(1)C5(H10) 5s(30.17%)p2.31(69.78%)d0.00(0.05%) 1.227879073 - -0.141186536 Hartree
26 BD(1)H10(C5) 10s(100.00%) 0.765801997 - 0.082464867 Hartree
27 BD(1)C6(N7) 6s(28.80%)p2.47(71.10%)d0.00(0.10%) 0.816839248 - -0.061428316 Hartree
28 BD(1)N7(C6) 7s(37.52%)p1.66(62.43%)d0.00(0.04%) 1.195191676 - -0.295658035 Hartree
29 BD(1)N7(H8) 7s(26.39%)p2.79(73.55%)d0.00(0.06%) 1.399929199 - -0.322342404 Hartree
30 BD(1)H8(N7) 8s(100.00%) 0.596655219 - 0.123631096 Hartree
31 BD(1)N7(H9) 7s(26.39%)p2.79(73.55%)d0.00(0.06%) 1.399929199 - -0.322342404 Hartree
32 BD(1)H9(N7) 9s(100.00%) 0.596655219 - 0.123631096 Hartree
33 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999008311 - -10.040901145 Hartree
34 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999211370 - -10.076755872 Hartree
35 CR(1)N3 s(100.00%) 1.999482602 - -14.116992768 Hartree
36 CR(1)C4 s(100.00%)p0.00(0.00%) 1.999211372 - -10.076755878 Hartree
37 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999008307 - -10.040901038 Hartree
38 CR(1)C6 s(100.00%) 1.998988084 - -10.098553136 Hartree
39 CR(1)N7 s(100.00%)p0.00(0.00%) 1.999483924 - -14.200267979 Hartree
40 LP(1)N3 s(30.04%)p2.32(69.81%)d0.01(0.15%) 1.923276112 - -0.322390118 Hartree
41 LP(1)N7 s(9.61%)p9.41(90.34%)d0.01(0.05%) 1.824709679 - -0.291359455 Hartree
42 RY*(1)C1 s(0.01%)p1.00(93.36%)d0.07(6.63%) 0.003842913 - 1.195562084 Hartree
43 RY*(2)C1 s(0.11%)p99.99(97.15%)d25.47(2.74%) 0.002094238 - 0.820547769 Hartree
44 RY*(3)C1 s(0.54%)p99.99(78.83%)d38.26(20.64%) 0.000556168 - 0.883533295 Hartree
45 RY*(4)C1 s(58.18%)p0.17(10.11%)d0.55(31.71%) 0.000405440 - 1.275924895 Hartree
46 RY*(5)C1 s(39.95%)p0.19(7.45%)d1.32(52.60%) 0.000361729 - 1.476616771 Hartree
47 RY*(6)C1 s(2.73%)p1.08(2.96%)d34.51(94.31%) 0.000076486 - 2.368032629 Hartree
48 RY*(7)C1 s(36.91%)p0.10(3.79%)d1.61(59.30%) 0.000052251 - 2.920249804 Hartree
49 RY*(8)C1 s(1.55%)p2.31(3.58%)d61.25(94.87%) 0.000026542 - 1.828072968 Hartree
50 RY*(9)C1 s(0.65%)p1.28(0.84%)d99.99(98.51%) 0.000020681 - 2.398362343 Hartree
51 RY*(10)C1 s(59.43%)p0.03(2.06%)d0.65(38.52%) 0.000016105 - 3.394573012 Hartree
52 RY*(1)C2 s(1.36%)p67.15(91.08%)d5.58(7.57%) 0.007573433 - 0.818320571 Hartree
53 RY*(2)C2 s(2.13%)p43.07(91.63%)d2.94(6.25%) 0.005110179 - 1.088233615 Hartree
54 RY*(3)C2 s(0.03%)p99.99(6.57%)d99.99(93.41%) 0.001323976 - 2.024403702 Hartree
55 RY*(4)C2 s(36.57%)p0.25(9.19%)d1.48(54.24%) 0.000613122 - 1.808512871 Hartree
56 RY*(5)C2 s(0.04%)p99.99(80.04%)d99.99(19.92%) 0.000412268 - 0.831265835 Hartree
57 RY*(6)C2 s(53.56%)p0.03(1.59%)d0.84(44.85%) 0.000254330 - 1.705873016 Hartree
58 RY*(7)C2 s(42.68%)p0.05(2.28%)d1.29(55.04%) 0.000110384 - 3.366984845 Hartree
59 RY*(8)C2 s(60.37%)p0.06(3.50%)d0.60(36.13%) 0.000008148 - 2.904978186 Hartree
60 RY*(9)C2 s(3.30%)p0.27(0.89%)d29.05(95.81%) 0.000008412 - 2.271003701 Hartree
61 RY*(10)C2 s(0.01%)p99.99(13.43%)d99.99(86.56%) 0.000005660 - 1.702615799 Hartree
62 RY*(1)N3 s(1.98%)p48.90(96.78%)d0.63(1.24%) 0.004497154 - 0.867806565 Hartree
63 RY*(2)N3 s(0.00%)p1.00(99.86%)d0.00(0.14%) 0.002219322 - 1.151291778 Hartree
64 RY*(3)N3 s(0.05%)p99.99(95.21%)d99.99(4.74%) 0.000639622 - 0.867121460 Hartree
65 RY*(4)N3 s(0.00%)p1.00(0.61%)d99.99(99.39%) 0.000323194 - 1.787466939 Hartree
66 RY*(5)N3 s(0.00%)p1.00(0.40%)d99.99(99.60%) 0.000164508 - 2.407409596 Hartree
67 RY*(6)N3 s(68.98%)p0.01(0.98%)d0.44(30.04%) 0.000063263 - 1.727623774 Hartree
68 RY*(7)N3 s(26.27%)p0.09(2.37%)d2.72(71.36%) 0.000036497 - 2.221166398 Hartree
69 RY*(8)N3 s(29.46%)p0.00(0.04%)d2.39(70.50%) 0.000015193 - 2.612570842 Hartree
70 RY*(9)N3 s(73.29%)p0.00(0.10%)d0.36(26.62%) 0.000000157 - 3.310972448 Hartree
71 RY*(10)N3 s(0.04%)p99.99(4.40%)d99.99(95.56%) 0.000001473 - 1.767537451 Hartree
72 RY*(1)C4 s(1.36%)p67.15(91.08%)d5.58(7.57%) 0.007573415 - 0.818328162 Hartree
73 RY*(2)C4 s(2.13%)p43.07(91.63%)d2.94(6.25%) 0.005110115 - 1.088225474 Hartree
74 RY*(3)C4 s(0.02%)p99.99(10.37%)d99.99(89.61%) 0.001535702 - 1.967017878 Hartree
75 RY*(4)C4 s(36.57%)p0.25(9.19%)d1.48(54.24%) 0.000613116 - 1.808549284 Hartree
76 RY*(5)C4 s(0.05%)p99.99(76.18%)d99.99(23.77%) 0.000392756 - 0.887680350 Hartree
77 RY*(6)C4 s(53.56%)p0.03(1.59%)d0.84(44.85%) 0.000254329 - 1.705839093 Hartree
78 RY*(7)C4 s(42.68%)p0.05(2.28%)d1.29(55.04%) 0.000110384 - 3.366996857 Hartree
79 RY*(8)C4 s(60.37%)p0.06(3.50%)d0.60(36.13%) 0.000008148 - 2.904983905 Hartree
80 RY*(9)C4 s(3.30%)p0.27(0.89%)d29.06(95.81%) 0.000008412 - 2.271006390 Hartree
81 RY*(10)C4 s(0.01%)p99.99(13.50%)d99.99(86.49%) 0.000005665 - 1.701697660 Hartree
82 RY*(1)C5 s(0.01%)p1.00(93.35%)d0.07(6.64%) 0.003845650 - 1.195638510 Hartree
83 RY*(2)C5 s(0.11%)p99.99(97.15%)d25.28(2.74%) 0.002093999 - 0.820444262 Hartree
84 RY*(3)C5 s(0.47%)p99.99(69.06%)d64.23(30.47%) 0.000630097 - 1.014927623 Hartree
85 RY*(4)C5 s(85.50%)p0.07(6.04%)d0.10(8.46%) 0.000394043 - 1.077042927 Hartree
86 RY*(5)C5 s(12.68%)p1.68(21.36%)d5.20(65.96%) 0.000341716 - 1.543361284 Hartree
87 RY*(6)C5 s(2.73%)p1.08(2.96%)d34.50(94.31%) 0.000076473 - 2.367870662 Hartree
88 RY*(7)C5 s(36.92%)p0.10(3.79%)d1.61(59.29%) 0.000052253 - 2.920504059 Hartree
89 RY*(8)C5 s(1.57%)p2.24(3.51%)d60.45(94.92%) 0.000026598 - 1.829241767 Hartree
90 RY*(9)C5 s(0.65%)p1.30(0.84%)d99.99(98.51%) 0.000020686 - 2.398347643 Hartree
91 RY*(10)C5 s(59.40%)p0.03(2.06%)d0.65(38.54%) 0.000016095 - 3.393837658 Hartree
92 RY*(1)C6 s(0.00%)p1.00(93.87%)d0.07(6.13%) 0.005054103 - 1.022449066 Hartree
93 RY*(2)C6 s(2.43%)p36.28(88.05%)d3.92(9.52%) 0.004590106 - 1.198139552 Hartree
94 RY*(3)C6 s(6.45%)p0.34(2.18%)d14.16(91.36%) 0.002122954 - 1.858587793 Hartree
95 RY*(4)C6 s(46.15%)p0.90(41.62%)d0.27(12.24%) 0.000819798 - 1.142343986 Hartree
96 RY*(5)C6 s(0.24%)p0.39(0.09%)d99.99(99.67%) 0.000749117 - 1.903436766 Hartree
97 RY*(6)C6 s(51.61%)p0.76(39.00%)d0.18(9.39%) 0.000240099 - 1.091634790 Hartree
98 RY*(7)C6 s(0.05%)p99.99(6.18%)d99.99(93.76%) 0.000227548 - 2.352329956 Hartree
99 RY*(8)C6 s(6.00%)p3.63(21.80%)d12.03(72.20%) 0.000102517 - 2.003425182 Hartree
100 RY*(9)C6 s(75.39%)p0.09(7.16%)d0.23(17.46%) 0.000067255 - 3.649165759 Hartree
101 RY*(10)C6 s(11.84%)p0.01(0.10%)d7.44(88.06%) 0.000012562 - 2.414896259 Hartree
102 RY*(1)N7 s(2.45%)p35.19(86.15%)d4.66(11.40%) 0.001909642 - 0.842771317 Hartree
103 RY*(2)N7 s(0.00%)p1.00(85.73%)d0.17(14.27%) 0.001892711 - 1.257711266 Hartree
104 RY*(3)N7 s(13.68%)p6.15(84.13%)d0.16(2.19%) 0.000219538 - 0.975661638 Hartree
105 RY*(4)N7 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000014058 - 2.022298335 Hartree
106 RY*(5)N7 s(1.02%)p2.76(2.81%)d94.52(96.17%) 0.000016981 - 2.307488488 Hartree
107 RY*(6)N7 s(15.09%)p0.15(2.30%)d5.47(82.61%) 0.000023796 - 2.163521935 Hartree
108 RY*(7)N7 s(88.87%)p0.01(0.61%)d0.12(10.53%) 0.000002407 - 3.571992343 Hartree
109 RY*(8)N7 s(0.00%)p1.00(14.29%)d6.00(85.71%) 0.000006950 - 2.026668126 Hartree
110 RY*(9)N7 s(78.85%)p0.16(12.80%)d0.11(8.35%) 0.000006013 - 1.421623368 Hartree
111 RY*(10)N7 s(0.14%)p82.11(11.25%)d99.99(88.61%) 0.000004698 - 1.793661315 Hartree
112 RY*(1)H8 s(100.00%) 0.001365326 - 0.568000134 Hartree
113 RY*(1)H9 s(100.00%) 0.001365326 - 0.568000134 Hartree
114 RY*(1)H10 s(100.00%) 0.001208919 - 0.568222936 Hartree
115 RY*(1)H11 s(100.00%) 0.001123520 - 0.578096160 Hartree
116 RY*(1)H12 s(100.00%) 0.001123520 - 0.578096160 Hartree
117 RY*(1)H13 s(100.00%) 0.001208919 - 0.568222936 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 1, 2 1.983984017 - -0.696908677 Hartree
2 BD(2)C1-C2 3, 4 1.701813208 - -0.247534811 Hartree
3 BD(1)C1-C6 5, 6 1.973994880 - -0.693846325 Hartree
4 BD(1)C1-H13 7, 8 1.980566270 - -0.523009011 Hartree
5 BD(1)C2-N3 9, 10 1.985869607 - -0.796426798 Hartree
6 BD(1)C2-H12 11, 12 1.982325061 - -0.511842793 Hartree
7 BD(1)N3-C4 13, 14 1.985869692 - -0.796426584 Hartree
8 BD(2)N3-C4 15, 16 1.721581968 - -0.275371619 Hartree
9 BD(1)C4-C5 17, 18 1.983983510 - -0.696908746 Hartree
10 BD(1)C4-H11 19, 20 1.982324991 - -0.511842770 Hartree
11 BD(1)C5-C6 21, 22 1.974001301 - -0.693851982 Hartree
12 BD(2)C5-C6 23, 24 1.616675997 - -0.246811602 Hartree
13 BD(1)C5-H10 25, 26 1.980551912 - -0.523006435 Hartree
14 BD(1)C6-N7 27, 28 1.992868963 - -0.809974068 Hartree
15 BD(1)N7-H8 29, 30 1.988717558 - -0.651599858 Hartree
16 BD(1)N7-H9 31, 32 1.988717558 - -0.651599858 Hartree
17 CR(1)C1 33 1.999008311 - -10.040901145 Hartree
18 CR(1)C2 34 1.999211370 - -10.076755872 Hartree
19 CR(1)N3 35 1.999482602 - -14.116992768 Hartree
20 CR(1)C4 36 1.999211372 - -10.076755878 Hartree
21 CR(1)C5 37 1.999008307 - -10.040901038 Hartree
22 CR(1)C6 38 1.998988084 - -10.098553136 Hartree
23 CR(1)N7 39 1.999483924 - -14.200267979 Hartree
24 LP(1)N3 40 1.923276112 - -0.322390118 Hartree
25 LP(1)N7 41 1.824709678 - -0.291359455 Hartree
26 RY*(1)C1 42 0.003842913 - 1.195562084 Hartree
27 RY*(2)C1 43 0.002094238 - 0.820547769 Hartree
28 RY*(3)C1 44 0.000556168 - 0.883533295 Hartree
29 RY*(4)C1 45 0.000405440 - 1.275924895 Hartree
30 RY*(5)C1 46 0.000361729 - 1.476616771 Hartree
31 RY*(6)C1 47 0.000076486 - 2.368032629 Hartree
32 RY*(7)C1 48 0.000052251 - 2.920249804 Hartree
33 RY*(8)C1 49 0.000026542 - 1.828072968 Hartree
34 RY*(9)C1 50 0.000020681 - 2.398362343 Hartree
35 RY*(10)C1 51 0.000016105 - 3.394573012 Hartree
36 RY*(1)C2 52 0.007573433 - 0.818320571 Hartree
37 RY*(2)C2 53 0.005110179 - 1.088233615 Hartree
38 RY*(3)C2 54 0.001323976 - 2.024403702 Hartree
39 RY*(4)C2 55 0.000613122 - 1.808512871 Hartree
40 RY*(5)C2 56 0.000412268 - 0.831265835 Hartree
41 RY*(6)C2 57 0.000254330 - 1.705873016 Hartree
42 RY*(7)C2 58 0.000110384 - 3.366984845 Hartree
43 RY*(8)C2 59 0.000008148 - 2.904978186 Hartree
44 RY*(9)C2 60 0.000008412 - 2.271003701 Hartree
45 RY*(10)C2 61 0.000005660 - 1.702615799 Hartree
46 RY*(1)N3 62 0.004497154 - 0.867806565 Hartree
47 RY*(2)N3 63 0.002219322 - 1.151291778 Hartree
48 RY*(3)N3 64 0.000639622 - 0.867121460 Hartree
49 RY*(4)N3 65 0.000323194 - 1.787466939 Hartree
50 RY*(5)N3 66 0.000164508 - 2.407409596 Hartree
51 RY*(6)N3 67 0.000063263 - 1.727623774 Hartree
52 RY*(7)N3 68 0.000036497 - 2.221166398 Hartree
53 RY*(8)N3 69 0.000015193 - 2.612570842 Hartree
54 RY*(9)N3 70 0.000000157 - 3.310972448 Hartree
55 RY*(10)N3 71 0.000001473 - 1.767537451 Hartree
56 RY*(1)C4 72 0.007573415 - 0.818328162 Hartree
57 RY*(2)C4 73 0.005110115 - 1.088225474 Hartree
58 RY*(3)C4 74 0.001535702 - 1.967017878 Hartree
59 RY*(4)C4 75 0.000613116 - 1.808549284 Hartree
60 RY*(5)C4 76 0.000392756 - 0.887680350 Hartree
61 RY*(6)C4 77 0.000254329 - 1.705839093 Hartree
62 RY*(7)C4 78 0.000110384 - 3.366996857 Hartree
63 RY*(8)C4 79 0.000008148 - 2.904983905 Hartree
64 RY*(9)C4 80 0.000008412 - 2.271006390 Hartree
65 RY*(10)C4 81 0.000005665 - 1.701697660 Hartree
66 RY*(1)C5 82 0.003845650 - 1.195638510 Hartree
67 RY*(2)C5 83 0.002093999 - 0.820444262 Hartree
68 RY*(3)C5 84 0.000630097 - 1.014927623 Hartree
69 RY*(4)C5 85 0.000394043 - 1.077042927 Hartree
70 RY*(5)C5 86 0.000341716 - 1.543361284 Hartree
71 RY*(6)C5 87 0.000076473 - 2.367870662 Hartree
72 RY*(7)C5 88 0.000052253 - 2.920504059 Hartree
73 RY*(8)C5 89 0.000026598 - 1.829241767 Hartree
74 RY*(9)C5 90 0.000020686 - 2.398347643 Hartree
75 RY*(10)C5 91 0.000016095 - 3.393837658 Hartree
76 RY*(1)C6 92 0.005054103 - 1.022449066 Hartree
77 RY*(2)C6 93 0.004590106 - 1.198139552 Hartree
78 RY*(3)C6 94 0.002122954 - 1.858587793 Hartree
79 RY*(4)C6 95 0.000819798 - 1.142343986 Hartree
80 RY*(5)C6 96 0.000749117 - 1.903436766 Hartree
81 RY*(6)C6 97 0.000240099 - 1.091634790 Hartree
82 RY*(7)C6 98 0.000227548 - 2.352329956 Hartree
83 RY*(8)C6 99 0.000102517 - 2.003425182 Hartree
84 RY*(9)C6 100 0.000067255 - 3.649165759 Hartree
85 RY*(10)C6 101 0.000012562 - 2.414896259 Hartree
86 RY*(1)N7 102 0.001909642 - 0.842771317 Hartree
87 RY*(2)N7 103 0.001892711 - 1.257711266 Hartree
88 RY*(3)N7 104 0.000219538 - 0.975661638 Hartree
89 RY*(4)N7 105 0.000014058 - 2.022298335 Hartree
90 RY*(5)N7 106 0.000016981 - 2.307488488 Hartree
91 RY*(6)N7 107 0.000023796 - 2.163521935 Hartree
92 RY*(7)N7 108 0.000002407 - 3.571992343 Hartree
93 RY*(8)N7 109 0.000006950 - 2.026668126 Hartree
94 RY*(9)N7 110 0.000006013 - 1.421623368 Hartree
95 RY*(10)N7 111 0.000004698 - 1.793661315 Hartree
96 RY*(1)H8 112 0.001365326 - 0.568000134 Hartree
97 RY*(1)H9 113 0.001365326 - 0.568000134 Hartree
98 RY*(1)H10 114 0.001208919 - 0.568222936 Hartree
99 RY*(1)H11 115 0.001123520 - 0.578096160 Hartree
100 RY*(1)H12 116 0.001123520 - 0.578096160 Hartree
101 RY*(1)H13 117 0.001208919 - 0.568222936 Hartree
102 BD*(1)C1-C2 0.024766337 - 0.586604757 Hartree
103 BD*(2)C1-C2 0.313377839 β 0.038151643 Hartree
104 BD*(1)C1-C6 0.022879594 β 0.559605412 Hartree
105 BD*(1)C1-H13 0.013128460 β 0.464281246 Hartree
106 BD*(1)C2-N3 0.014503022 β 0.551871457 Hartree
107 BD*(1)C2-H12 0.021018308 β 0.481741855 Hartree
108 BD*(1)N3-C4 0.014503044 β 0.551871355 Hartree
109 BD*(2)N3-C4 0.407907117 β 0.024394861 Hartree
110 BD*(1)C4-C5 0.024767344 β 0.586604192 Hartree
111 BD*(1)C4-H11 0.021018361 β 0.481741875 Hartree
112 BD*(1)C5-C6 0.022893369 β 0.559597168 Hartree
113 BD*(2)C5-C6 0.405565224 β 0.029802444 Hartree
114 BD*(1)C5-H10 0.013129158 β 0.464284766 Hartree
115 BD*(1)C6-N7 0.019161960 β 0.452887718 Hartree
116 BD*(1)N7-H8 0.007866859 β 0.452888550 Hartree
117 BD*(1)N7-H9 0.007866859 β 0.452888550 Hartree

Quote

E PUR SI MUOVE -- GALILEO GALILEI