WebMO Job Summary

535874: C6H12 3-methyl-2-pentene C1, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C6H12
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -235.855793821 Hartree
Dipole Moment 0.1576 Debye
Server batch (548927)
CPU time 121.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.1442458 0.20494997910
b 2.0081810 0.06698570783
c 1.6997275 0.05669680656

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.18133 Ha
2 - 2 - -10.17888 Ha
3 - 2 - -10.1752 Ha
4 - 2 - -10.17464 Ha
5 - 2 - -10.17263 Ha
6 - 2 - -10.17181 Ha
7 - 2 - -0.80818 Ha
8 - 2 - -0.74443 Ha
9 - 2 - -0.70772 Ha
10 - 2 - -0.65622 Ha
11 - 2 - -0.59976 Ha
12 - 2 - -0.50746 Ha
13 - 2 - -0.46282 Ha
14 - 2 - -0.44438 Ha
15 - 2 - -0.41632 Ha
16 - 2 - -0.39954 Ha
17 - 2 - -0.39846 Ha
18 - 2 - -0.38927 Ha
19 - 2 - -0.37386 Ha
20 - 2 - -0.35792 Ha
21 - 2 - -0.34848 Ha
22 - 2 - -0.33081 Ha
23 - 2 - -0.31414 Ha
24 - 2 - -0.22558 Ha
25 - 0 - 0.03637 Ha
26 - 0 - 0.09341 Ha
27 - 0 - 0.12162 Ha
28 - 0 - 0.12491 Ha
29 - 0 - 0.14144 Ha
30 - 0 - 0.15134 Ha
31 - 0 - 0.16856 Ha
32 - 0 - 0.17325 Ha
33 - 0 - 0.17657 Ha
34 - 0 - 0.18626 Ha
35 - 0 - 0.20604 Ha
36 - 0 - 0.21504 Ha
37 - 0 - 0.23426 Ha
38 - 0 - 0.24411 Ha
39 - 0 - 0.24738 Ha
40 - 0 - 0.26886 Ha
41 - 0 - 0.3388 Ha
42 - 0 - 0.46184 Ha
43 - 0 - 0.49853 Ha
44 - 0 - 0.51435 Ha
45 - 0 - 0.52606 Ha
46 - 0 - 0.53307 Ha
47 - 0 - 0.55411 Ha
48 - 0 - 0.58395 Ha
49 - 0 - 0.6154 Ha
50 - 0 - 0.62512 Ha
51 - 0 - 0.6405 Ha
52 - 0 - 0.65876 Ha
53 - 0 - 0.67978 Ha
54 - 0 - 0.71788 Ha
55 - 0 - 0.7419 Ha
56 - 0 - 0.779 Ha
57 - 0 - 0.78686 Ha
58 - 0 - 0.80894 Ha
59 - 0 - 0.84662 Ha
60 - 0 - 0.84899 Ha
61 - 0 - 0.87737 Ha
62 - 0 - 0.89019 Ha
63 - 0 - 0.89914 Ha
64 - 0 - 0.90824 Ha
65 - 0 - 0.91773 Ha
66 - 0 - 0.92626 Ha
67 - 0 - 0.94056 Ha
68 - 0 - 0.96091 Ha
69 - 0 - 0.97456 Ha
70 - 0 - 0.99367 Ha
71 - 0 - 1.00948 Ha
72 - 0 - 1.04378 Ha
73 - 0 - 1.1577 Ha
74 - 0 - 1.20869 Ha
75 - 0 - 1.23833 Ha
76 - 0 - 1.33646 Ha
77 - 0 - 1.38952 Ha
78 - 0 - 1.43569 Ha
79 - 0 - 1.4887 Ha
80 - 0 - 1.56608 Ha
81 - 0 - 1.60667 Ha
82 - 0 - 1.7068 Ha
83 - 0 - 1.74571 Ha
84 - 0 - 1.77997 Ha
85 - 0 - 1.84901 Ha
86 - 0 - 1.86 Ha
87 - 0 - 1.92409 Ha
88 - 0 - 1.97188 Ha
89 - 0 - 1.97989 Ha
90 - 0 - 2.00308 Ha
91 - 0 - 2.02012 Ha
92 - 0 - 2.0744 Ha
93 - 0 - 2.11831 Ha
94 - 0 - 2.1441 Ha
95 - 0 - 2.2617 Ha
96 - 0 - 2.28823 Ha
97 - 0 - 2.29976 Ha
98 - 0 - 2.30568 Ha
99 - 0 - 2.3309 Ha
100 - 0 - 2.35821 Ha
101 - 0 - 2.42998 Ha
102 - 0 - 2.4729 Ha
103 - 0 - 2.51649 Ha
104 - 0 - 2.53254 Ha
105 - 0 - 2.62268 Ha
106 - 0 - 2.70418 Ha
107 - 0 - 2.89304 Ha
108 - 0 - 3.03677 Ha
109 - 0 - 4.0989 Ha
110 - 0 - 4.17434 Ha
111 - 0 - 4.26068 Ha
112 - 0 - 4.32441 Ha
113 - 0 - 4.44184 Ha
114 - 0 - 4.56097 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.67568  
2 C -0.47015  
3 C -0.02267  
4 C -0.69947  
5 H 0.23552  
6 H 0.23820  
7 H 0.23662  
8 C -0.22270  
9 C -0.70108  
10 H 0.23891  
11 H 0.23958  
12 H 0.22930  
13 H 0.21699  
14 H 0.23335  
15 H 0.23579  
16 H 0.23284  
17 H 0.22481  
18 H 0.22982  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994610 - -10.171770276 Hartree
2 C1 Val(2s) 1.111185289 - -0.179613915 Hartree
3 C1 Ryd(3s) 0.000296684 - 1.293027185 Hartree
4 C1 Ryd(4s) 0.000026380 - 4.223732833 Hartree
5 C1 Val(2p) 1.165093068 - -0.061298443 Hartree
6 C1 Ryd(3p) 0.001358606 - 0.665125733 Hartree
7 C1 Val(2p) 1.237728837 - -0.072269138 Hartree
8 C1 Ryd(3p) 0.001074013 - 0.660614713 Hartree
9 C1 Val(2p) 1.153856608 - -0.058079120 Hartree
10 C1 Ryd(3p) 0.000899923 - 0.604591046 Hartree
11 C1 Ryd(3d) 0.000645170 - 1.974446057 Hartree
12 C1 Ryd(3d) 0.000829072 - 2.159593720 Hartree
13 C1 Ryd(3d) 0.000791417 - 1.995366940 Hartree
14 C1 Ryd(3d) 0.001073379 - 2.101149756 Hartree
15 C1 Ryd(3d) 0.000825978 - 2.008565321 Hartree
16 C2 Cor(1s) 1.999994162 - -10.178840109 Hartree
17 C2 Val(2s) 1.039426538 - -0.148998450 Hartree
18 C2 Ryd(3s) 0.000586027 - 1.398958154 Hartree
19 C2 Ryd(4s) 0.000035515 - 4.343815909 Hartree
20 C2 Val(2p) 1.055903120 - -0.035044996 Hartree
21 C2 Ryd(3p) 0.001594773 - 0.643913424 Hartree
22 C2 Val(2p) 1.220401971 - -0.069303056 Hartree
23 C2 Ryd(3p) 0.004150922 - 0.834354892 Hartree
24 C2 Val(2p) 1.143165359 - -0.058265938 Hartree
25 C2 Ryd(3p) 0.000745815 - 0.665984031 Hartree
26 C2 Ryd(3d) 0.000492272 - 2.060476146 Hartree
27 C2 Ryd(3d) 0.000932823 - 2.197734684 Hartree
28 C2 Ryd(3d) 0.000848405 - 2.012977957 Hartree
29 C2 Ryd(3d) 0.001097437 - 2.226868431 Hartree
30 C2 Ryd(3d) 0.000770807 - 2.067305643 Hartree
31 C3 Cor(1s) 1.999996360 - -10.181275572 Hartree
32 C3 Val(2s) 0.895500566 - -0.057217725 Hartree
33 C3 Ryd(3s) 0.000807313 - 1.039171063 Hartree
34 C3 Ryd(4s) 0.000062867 - 4.347542083 Hartree
35 C3 Val(2p) 1.065187957 - 0.009530985 Hartree
36 C3 Ryd(3p) 0.003490606 - 0.929463466 Hartree
37 C3 Val(2p) 1.047960323 - 0.009249398 Hartree
38 C3 Ryd(3p) 0.003209823 - 1.035532377 Hartree
39 C3 Val(2p) 0.999966397 - -0.071465102 Hartree
40 C3 Ryd(3p) 0.003122422 - 0.737691786 Hartree
41 C3 Ryd(3d) 0.000797423 - 2.401182535 Hartree
42 C3 Ryd(3d) 0.000692562 - 2.017667755 Hartree
43 C3 Ryd(3d) 0.000537604 - 1.969359863 Hartree
44 C3 Ryd(3d) 0.000835352 - 2.380981920 Hartree
45 C3 Ryd(3d) 0.000499938 - 2.206113368 Hartree
46 C4 Cor(1s) 1.999994405 - -10.174610370 Hartree
47 C4 Val(2s) 1.099194526 - -0.171029113 Hartree
48 C4 Ryd(3s) 0.000196203 - 1.313954172 Hartree
49 C4 Ryd(4s) 0.000024071 - 4.269356119 Hartree
50 C4 Val(2p) 1.248721168 - -0.077390864 Hartree
51 C4 Ryd(3p) 0.002343320 - 0.714115921 Hartree
52 C4 Val(2p) 1.105237113 - -0.046415696 Hartree
53 C4 Ryd(3p) 0.000828712 - 0.548946063 Hartree
54 C4 Val(2p) 1.238487081 - -0.078594390 Hartree
55 C4 Ryd(3p) 0.000262379 - 0.657653203 Hartree
56 C4 Ryd(3d) 0.000589189 - 2.053898289 Hartree
57 C4 Ryd(3d) 0.001051537 - 2.043639474 Hartree
58 C4 Ryd(3d) 0.000804667 - 1.972826463 Hartree
59 C4 Ryd(3d) 0.000940745 - 2.208870004 Hartree
60 C4 Ryd(3d) 0.000796700 - 2.071529394 Hartree
61 H5 Val(1s) 0.763788325 - 0.112266695 Hartree
62 H5 Ryd(2s) 0.000690419 - 0.724315296 Hartree
63 H6 Val(1s) 0.760804370 - 0.100463266 Hartree
64 H6 Ryd(2s) 0.000994772 - 0.708724097 Hartree
65 H7 Val(1s) 0.762128507 - 0.097857901 Hartree
66 H7 Ryd(2s) 0.001246808 - 0.679826202 Hartree
67 C8 Cor(1s) 1.999996497 - -10.172630085 Hartree
68 C8 Val(2s) 0.961017803 - -0.077112813 Hartree
69 C8 Ryd(3s) 0.000706970 - 1.142115916 Hartree
70 C8 Ryd(4s) 0.000057764 - 4.132838210 Hartree
71 C8 Val(2p) 1.047638069 - 0.018887236 Hartree
72 C8 Ryd(3p) 0.002216396 - 0.791645137 Hartree
73 C8 Val(2p) 1.174408273 - -0.020122300 Hartree
74 C8 Ryd(3p) 0.003820504 - 0.956899347 Hartree
75 C8 Val(2p) 1.027288031 - -0.079614682 Hartree
76 C8 Ryd(3p) 0.001914405 - 0.655579759 Hartree
77 C8 Ryd(3d) 0.000784823 - 2.316036998 Hartree
78 C8 Ryd(3d) 0.000676049 - 2.018960304 Hartree
79 C8 Ryd(3d) 0.000372407 - 1.863764859 Hartree
80 C8 Ryd(3d) 0.001130871 - 2.353989970 Hartree
81 C8 Ryd(3d) 0.000671434 - 2.153752579 Hartree
82 C9 Cor(1s) 1.999994461 - -10.175161215 Hartree
83 C9 Val(2s) 1.106014448 - -0.174815331 Hartree
84 C9 Ryd(3s) 0.000286935 - 1.351019903 Hartree
85 C9 Ryd(4s) 0.000011261 - 4.182363302 Hartree
86 C9 Val(2p) 1.117925924 - -0.048940257 Hartree
87 C9 Ryd(3p) 0.000802034 - 0.555633062 Hartree
88 C9 Val(2p) 1.238114442 - -0.073301202 Hartree
89 C9 Ryd(3p) 0.002205260 - 0.672793026 Hartree
90 C9 Val(2p) 1.231316761 - -0.075767272 Hartree
91 C9 Ryd(3p) 0.000246853 - 0.635558273 Hartree
92 C9 Ryd(3d) 0.000368165 - 1.964971121 Hartree
93 C9 Ryd(3d) 0.001104707 - 2.074074564 Hartree
94 C9 Ryd(3d) 0.000768170 - 1.970510982 Hartree
95 C9 Ryd(3d) 0.001131272 - 2.239609646 Hartree
96 C9 Ryd(3d) 0.000793761 - 2.045768599 Hartree
97 H10 Val(1s) 0.760040876 - 0.101188709 Hartree
98 H10 Ryd(2s) 0.001046011 - 0.665788641 Hartree
99 H11 Val(1s) 0.759396351 - 0.100918480 Hartree
100 H11 Ryd(2s) 0.001024298 - 0.665764822 Hartree
101 H12 Val(1s) 0.769944349 - 0.108455620 Hartree
102 H12 Ryd(2s) 0.000753487 - 0.722384304 Hartree
103 H13 Val(1s) 0.781557244 - 0.109126521 Hartree
104 H13 Ryd(2s) 0.001447866 - 0.649106781 Hartree
105 H14 Val(1s) 0.764769069 - 0.102711574 Hartree
106 H14 Ryd(2s) 0.001880341 - 0.683947441 Hartree
107 H15 Val(1s) 0.762757176 - 0.111499535 Hartree
108 H15 Ryd(2s) 0.001450695 - 0.691812013 Hartree
109 H16 Val(1s) 0.766282807 - 0.107338125 Hartree
110 H16 Ryd(2s) 0.000877335 - 0.660934941 Hartree
111 H17 Val(1s) 0.774349695 - 0.104606635 Hartree
112 H17 Ryd(2s) 0.000842134 - 0.702459531 Hartree
113 H18 Val(1s) 0.768947165 - 0.108522290 Hartree
114 H18 Ryd(2s) 0.001230837 - 0.666617900 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994610 - -10.171770276 Hartree
2 CR(1)C2 s(100.00%) 1.999994162 - -10.178840109 Hartree
3 CR(1)C3 s(100.00%) 1.999996360 - -10.181275572 Hartree
4 CR(1)C4 s(100.00%) 1.999994405 - -10.174610370 Hartree
5 CR(1)C8 s(100.00%) 1.999996497 - -10.172630085 Hartree
6 CR(1)C9 s(100.00%) 1.999994461 - -10.175161215 Hartree
7 BD(1)C1(C2) 1s(28.35%)p2.53(71.60%)d0.00(0.05%) 0.989230438 - -0.053159901 Hartree
8 BD(1)C2(C1) 2s(26.66%)p2.75(73.29%)d0.00(0.05%) 1.006400164 - -0.056311506 Hartree
9 BD(1)C1(H16) 1s(23.87%)p3.19(76.05%)d0.00(0.09%) 1.228371219 - -0.099769367 Hartree
10 BD(1)H16(C1) 16s(100.00%) 0.766282558 - 0.107671284 Hartree
11 BD(1)C1(H17) 1s(23.90%)p3.18(76.01%)d0.00(0.09%) 1.224586171 - -0.100672182 Hartree
12 BD(1)H17(C1) 17s(100.00%) 0.774349140 - 0.105102704 Hartree
13 BD(1)C1(H18) 1s(23.87%)p3.19(76.04%)d0.00(0.09%) 1.230193391 - -0.101065787 Hartree
14 BD(1)H18(C1) 18s(100.00%) 0.768945593 - 0.109355809 Hartree
15 BD(1)C2(C3) 2s(28.16%)p2.55(71.79%)d0.00(0.06%) 0.998681041 - -0.039678285 Hartree
16 BD(1)C3(C2) 3s(30.73%)p2.25(69.22%)d0.00(0.05%) 1.000049184 - -0.032782122 Hartree
17 BD(1)C2(H14) 2s(22.22%)p3.50(77.69%)d0.00(0.09%) 1.227509730 - -0.100315179 Hartree
18 BD(1)H14(C2) 14s(100.00%) 0.764759945 - 0.104724023 Hartree
19 BD(1)C2(H15) 2s(22.96%)p3.35(76.96%)d0.00(0.08%) 1.230946977 - -0.097951161 Hartree
20 BD(1)H15(C2) 15s(100.00%) 0.762753856 - 0.112712367 Hartree
21 BD(1)C3(C4) 3s(30.65%)p2.26(69.30%)d0.00(0.05%) 0.999764439 - -0.039278441 Hartree
22 BD(1)C4(C3) 4s(29.15%)p2.43(70.79%)d0.00(0.06%) 1.003705556 - -0.042838974 Hartree
23 BD(1)C3(C8) 3s(38.55%)p1.59(61.39%)d0.00(0.05%) 1.013127074 - 0.047035584 Hartree
24 BD(1)C8(C3) 8s(39.93%)p1.50(60.00%)d0.00(0.07%) 0.987999954 - 0.060772933 Hartree
25 BD(2)C3(C8) 3s(0.00%)p1.00(99.93%)d0.00(0.07%) 0.998510891 - -0.076721356 Hartree
26 BD(2)C8(C3) 8s(0.00%)p1.00(99.93%)d0.00(0.07%) 1.025284761 - -0.085465928 Hartree
27 BD(1)C4(H5) 4s(24.45%)p3.09(75.47%)d0.00(0.08%) 1.232321296 - -0.102240422 Hartree
28 BD(1)H5(C4) 5s(100.00%) 0.763788095 - 0.112584137 Hartree
29 BD(1)C4(H6) 4s(23.26%)p3.30(76.66%)d0.00(0.08%) 1.230167593 - -0.105920234 Hartree
30 BD(1)H6(C4) 6s(100.00%) 0.760802480 - 0.101384762 Hartree
31 BD(1)C4(H7) 4s(23.11%)p3.32(76.81%)d0.00(0.08%) 1.229905930 - -0.106305224 Hartree
32 BD(1)H7(C4) 7s(100.00%) 0.762125565 - 0.099001454 Hartree
33 BD(1)C8(C9) 8s(32.99%)p2.03(66.96%)d0.00(0.05%) 0.990374765 - -0.031335256 Hartree
34 BD(1)C9(C8) 9s(29.10%)p2.43(70.84%)d0.00(0.06%) 1.008260202 - -0.041822197 Hartree
35 BD(1)C8(H13) 8s(27.06%)p2.69(72.86%)d0.00(0.09%) 1.211141183 - -0.085326266 Hartree
36 BD(1)H13(C8) 13s(100.00%) 0.781551445 - 0.110635351 Hartree
37 BD(1)C9(H10) 9s(23.30%)p3.29(76.61%)d0.00(0.08%) 1.230862535 - -0.105220748 Hartree
38 BD(1)H10(C9) 10s(100.00%) 0.760039220 - 0.102050319 Hartree
39 BD(1)C9(H11) 9s(23.28%)p3.29(76.64%)d0.00(0.08%) 1.230641670 - -0.105336820 Hartree
40 BD(1)H11(C9) 11s(100.00%) 0.759394767 - 0.101761156 Hartree
41 BD(1)C9(H12) 9s(24.33%)p3.11(75.59%)d0.00(0.08%) 1.227977286 - -0.102618272 Hartree
42 BD(1)H12(C9) 12s(100.00%) 0.769943766 - 0.108956378 Hartree
43 RY(1)C1 s(2.60%)p32.59(84.61%)d4.93(12.79%) 0.001709145 - 0.937404171 Hartree
44 RY(2)C1 s(0.14%)p99.99(79.67%)d99.99(20.20%) 0.001266170 - 0.988715928 Hartree
45 RY(3)C1 s(89.05%)p0.03(2.39%)d0.10(8.56%) 0.000181671 - 1.607541072 Hartree
46 RY(4)C1 s(4.01%)p20.55(82.41%)d3.39(13.58%) 0.000119091 - 0.898694241 Hartree
47 RY(5)C1 s(3.35%)p7.82(26.16%)d21.06(70.49%) 0.000019313 - 1.642557484 Hartree
48 RY(6)C1 s(5.86%)p0.11(0.63%)d15.95(93.50%) 0.000004910 - 2.096769365 Hartree
49 RY(7)C1 s(2.84%)p0.40(1.15%)d33.75(96.01%) 0.000001679 - 1.913033346 Hartree
50 RY(8)C1 s(29.84%)p0.10(3.11%)d2.25(67.05%) 0.000000160 - 2.685437198 Hartree
51 RY(9)C1 s(60.91%)p0.09(5.23%)d0.56(33.86%) 0.000000963 - 3.037842634 Hartree
52 RY(10)C1 s(1.41%)p10.59(14.94%)d59.31(83.65%) 0.000000104 - 1.861624487 Hartree
53 RY(1)C2 s(0.00%)p1.00(94.56%)d0.06(5.44%) 0.004462317 - 1.010213353 Hartree
54 RY(2)C2 s(7.24%)p7.13(51.61%)d5.69(41.15%) 0.001031983 - 1.295058222 Hartree
55 RY(3)C2 s(13.40%)p4.51(60.42%)d1.95(26.17%) 0.000441123 - 1.152264812 Hartree
56 RY(4)C2 s(23.49%)p1.08(25.40%)d2.18(51.11%) 0.000352116 - 1.584099187 Hartree
57 RY(5)C2 s(28.82%)p0.06(1.82%)d2.41(69.36%) 0.000198312 - 2.062435290 Hartree
58 RY(6)C2 s(13.58%)p2.77(37.64%)d3.59(48.78%) 0.000085081 - 1.422178155 Hartree
59 RY(7)C2 s(31.76%)p0.54(17.19%)d1.61(51.04%) 0.000031578 - 2.539458906 Hartree
60 RY(8)C2 s(15.69%)p0.05(0.71%)d5.33(83.60%) 0.000005998 - 2.065416551 Hartree
61 RY(9)C2 s(9.36%)p0.72(6.76%)d8.96(83.88%) 0.000004037 - 2.095630039 Hartree
62 RY(10)C2 s(56.65%)p0.07(4.16%)d0.69(39.19%) 0.000001326 - 3.208278447 Hartree
63 RY(1)C3 s(0.29%)p99.99(91.13%)d29.34(8.58%) 0.003962747 - 1.127409709 Hartree
64 RY(2)C3 s(0.46%)p99.99(90.08%)d20.64(9.46%) 0.003521350 - 1.005490761 Hartree
65 RY(3)C3 s(5.21%)p16.99(88.52%)d1.20(6.27%) 0.002613294 - 0.970515246 Hartree
66 RY(4)C3 s(73.25%)p0.01(0.96%)d0.35(25.78%) 0.000519684 - 1.440905178 Hartree
67 RY(5)C3 s(11.46%)p0.48(5.53%)d7.25(83.01%) 0.000276603 - 2.220259572 Hartree
68 RY(6)C3 s(10.44%)p0.10(1.01%)d8.48(88.54%) 0.000187039 - 2.029478805 Hartree
69 RY(7)C3 s(3.10%)p2.82(8.74%)d28.47(88.16%) 0.000076013 - 2.261136658 Hartree
70 RY(8)C3 s(47.07%)p0.11(5.16%)d1.01(47.77%) 0.000033924 - 3.059342304 Hartree
71 RY(9)C3 s(47.63%)p0.19(8.91%)d0.91(43.46%) 0.000025759 - 2.722554406 Hartree
72 RY(10)C3 s(1.16%)p0.09(0.10%)d84.87(98.73%) 0.000003150 - 2.219457466 Hartree
73 RY(1)C4 s(0.28%)p99.99(92.20%)d26.67(7.52%) 0.002383879 - 0.846664967 Hartree
74 RY(2)C4 s(0.31%)p92.68(28.86%)d99.99(70.83%) 0.000550830 - 1.686972767 Hartree
75 RY(3)C4 s(26.65%)p2.65(70.50%)d0.11(2.85%) 0.000356691 - 0.817721378 Hartree
76 RY(4)C4 s(61.85%)p0.48(29.49%)d0.14(8.65%) 0.000046617 - 1.664567820 Hartree
77 RY(5)C4 s(9.73%)p4.44(43.22%)d4.83(47.04%) 0.000019127 - 1.383962465 Hartree
78 RY(6)C4 s(15.33%)p0.38(5.85%)d5.14(78.82%) 0.000011206 - 2.229676072 Hartree
79 RY(7)C4 s(25.10%)p0.11(2.77%)d2.87(72.13%) 0.000004504 - 2.656385665 Hartree
80 RY(8)C4 s(30.45%)p0.35(10.76%)d1.93(58.80%) 0.000002164 - 2.418226421 Hartree
81 RY(9)C4 s(29.26%)p0.51(14.92%)d1.91(55.81%) 0.000001507 - 2.192985119 Hartree
82 RY(10)C4 s(1.06%)p1.61(1.70%)d91.93(97.24%) 0.000000512 - 1.941501219 Hartree
83 RY(1)H5 s(100.00%) 0.000690649 - 0.723997854 Hartree
84 RY(1)H6 s(100.00%) 0.000996662 - 0.707802600 Hartree
85 RY(1)H7 s(100.00%) 0.001249750 - 0.678682648 Hartree
86 RY(1)C8 s(1.21%)p75.51(91.33%)d6.17(7.46%) 0.004471175 - 1.188555469 Hartree
87 RY(2)C8 s(0.01%)p1.00(85.00%)d0.18(14.99%) 0.001802439 - 0.842860505 Hartree
88 RY(3)C8 s(3.54%)p25.41(89.95%)d1.84(6.51%) 0.001238263 - 0.839241934 Hartree
89 RY(4)C8 s(32.23%)p0.05(1.77%)d2.05(66.00%) 0.000192758 - 1.911149046 Hartree
90 RY(5)C8 s(55.09%)p0.12(6.79%)d0.69(38.12%) 0.000085948 - 2.361446493 Hartree
91 RY(6)C8 s(21.16%)p0.56(11.88%)d3.16(66.96%) 0.000067535 - 2.009480627 Hartree
92 RY(7)C8 s(26.87%)p0.32(8.63%)d2.40(64.50%) 0.000033804 - 1.999591730 Hartree
93 RY(8)C8 s(21.24%)p0.09(1.86%)d3.62(76.89%) 0.000005871 - 2.268155166 Hartree
94 RY(9)C8 s(11.26%)p0.14(1.61%)d7.74(87.13%) 0.000004822 - 2.068803571 Hartree
95 RY(10)C8 s(27.42%)p0.05(1.44%)d2.59(71.14%) 0.000000521 - 2.879690498 Hartree
96 RY(1)C9 s(0.02%)p99.99(93.26%)d99.99(6.72%) 0.002245091 - 0.787105842 Hartree
97 RY(2)C9 s(0.03%)p99.99(29.83%)d99.99(70.14%) 0.000629426 - 1.663766678 Hartree
98 RY(3)C9 s(17.45%)p4.61(80.41%)d0.12(2.13%) 0.000419835 - 0.707889417 Hartree
99 RY(4)C9 s(29.00%)p0.14(3.99%)d2.31(67.01%) 0.000033594 - 2.677481901 Hartree
100 RY(5)C9 s(3.69%)p17.29(63.79%)d8.81(32.52%) 0.000008494 - 1.072897400 Hartree
101 RY(6)C9 s(38.95%)p0.40(15.68%)d1.17(45.38%) 0.000006373 - 1.596379533 Hartree
102 RY(7)C9 s(40.20%)p0.11(4.58%)d1.37(55.21%) 0.000003484 - 1.901989811 Hartree
103 RY(8)C9 s(52.15%)p0.05(2.78%)d0.86(45.07%) 0.000001657 - 3.090593673 Hartree
104 RY(9)C9 s(1.06%)p4.44(4.69%)d89.16(94.25%) 0.000000060 - 1.889383468 Hartree
105 RY(10)C9 s(17.44%)p0.07(1.30%)d4.66(81.26%) 0.000000287 - 2.286988730 Hartree
106 RY(1)H10 s(100.00%) 0.001047668 - 0.664927032 Hartree
107 RY(1)H11 s(100.00%) 0.001025882 - 0.664922145 Hartree
108 RY(1)H12 s(100.00%) 0.000754070 - 0.721883546 Hartree
109 RY(1)H13 s(100.00%) 0.001453666 - 0.647597951 Hartree
110 RY(1)H14 s(100.00%) 0.001889466 - 0.681934993 Hartree
111 RY(1)H15 s(100.00%) 0.001454015 - 0.690599180 Hartree
112 RY(1)H16 s(100.00%) 0.000877584 - 0.660601782 Hartree
113 RY(1)H17 s(100.00%) 0.000842690 - 0.701963462 Hartree
114 RY(1)H18 s(100.00%) 0.001232409 - 0.665784381 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 313 1.999994610 - -10.171770276 Hartree
2 CR(1)C2 314 1.999994162 - -10.178840109 Hartree
3 CR(1)C3 315 1.999996360 - -10.181275572 Hartree
4 CR(1)C4 316 1.999994405 - -10.174610370 Hartree
5 CR(1)C8 317 1.999996497 - -10.172630085 Hartree
6 CR(1)C9 318 1.999994461 - -10.175161215 Hartree
7 BD(1)C1-C2 319, 320 1.984021644 - -0.498711480 Hartree
8 BD(1)C1-H16 321, 322 1.989516906 - -0.455823425 Hartree
9 BD(1)C1-H17 323, 324 1.991426067 - -0.457671676 Hartree
10 BD(1)C1-H18 325, 326 1.991497714 - -0.454540229 Hartree
11 BD(1)C2-C3 327, 328 1.976009174 - -0.507287494 Hartree
12 BD(1)C2-H14 329, 330 1.975700238 - -0.448360867 Hartree
13 BD(1)C2-H15 331, 332 1.982004560 - -0.449646558 Hartree
14 BD(1)C3-C4 333, 334 1.982584382 - -0.516952599 Hartree
15 BD(1)C3-C8 335, 336 1.982911088 - -0.592668184 Hartree
16 BD(2)C3-C8 337, 338 1.944877545 - -0.243420547 Hartree
17 BD(1)C4-H5 339, 340 1.989482437 - -0.461553183 Hartree
18 BD(1)C4-H6 341, 342 1.980659356 - -0.457813111 Hartree
19 BD(1)C4-H7 343, 344 1.982087806 - -0.456855237 Hartree
20 BD(1)C8-C9 345, 346 1.987867223 - -0.520382478 Hartree
21 BD(1)C8-H13 347, 348 1.977010867 - -0.456018483 Hartree
22 BD(1)C9-H10 349, 350 1.981152023 - -0.456207146 Hartree
23 BD(1)C9-H11 351, 352 1.980306593 - -0.456172494 Hartree
24 BD(1)C9-H12 353, 354 1.989819573 - -0.461508101 Hartree
25 BD*(1)C1-C2 0.011608958 - 0.389240074 Hartree
26 BD*(1)C1-H16 0.005136872 - 0.463725342 Hartree
27 BD*(1)C1-H17 0.007509244 - 0.462102198 Hartree
28 BD*(1)C1-H18 0.007641270 - 0.462830252 Hartree
29 BD*(1)C2-C3 0.022721052 - 0.434827087 Hartree
30 BD*(1)C2-H14 0.016569437 - 0.452769710 Hartree
31 BD*(1)C2-H15 0.011696272 - 0.464407765 Hartree
32 BD*(1)C3-C4 0.020885613 - 0.434835183 Hartree
33 BD*(1)C3-C8 0.018215940 - 0.700476701 Hartree
34 BD*(2)C3-C8 0.078918107 - 0.081233263 Hartree
35 BD*(1)C4-H5 0.006626954 - 0.471896898 Hartree
36 BD*(1)C4-H6 0.010310717 - 0.453277639 Hartree
37 BD*(1)C4-H7 0.009943688 - 0.449551467 Hartree
38 BD*(1)C8-C9 0.010767744 - 0.447225025 Hartree
39 BD*(1)C8-H13 0.015681761 - 0.481327568 Hartree
40 BD*(1)C9-H10 0.009749731 - 0.453036717 Hartree
41 BD*(1)C9-H11 0.009729843 - 0.452596830 Hartree
42 BD*(1)C9-H12 0.008101479 - 0.467846207 Hartree
43 RY(1)C1 355 0.001709145 - 0.937404171 Hartree
44 RY(2)C1 356 0.001266170 - 0.988715928 Hartree
45 RY(3)C1 357 0.000181671 - 1.607541072 Hartree
46 RY(4)C1 358 0.000119091 - 0.898694241 Hartree
47 RY(5)C1 359 0.000019313 - 1.642557484 Hartree
48 RY(6)C1 360 0.000004910 - 2.096769365 Hartree
49 RY(7)C1 361 0.000001679 - 1.913033346 Hartree
50 RY(8)C1 362 0.000000160 - 2.685437198 Hartree
51 RY(9)C1 363 0.000000963 - 3.037842634 Hartree
52 RY(10)C1 364 0.000000104 - 1.861624487 Hartree
53 RY(1)C2 365 0.004462317 - 1.010213353 Hartree
54 RY(2)C2 366 0.001031983 - 1.295058222 Hartree
55 RY(3)C2 367 0.000441123 - 1.152264812 Hartree
56 RY(4)C2 368 0.000352116 - 1.584099187 Hartree
57 RY(5)C2 369 0.000198312 - 2.062435290 Hartree
58 RY(6)C2 370 0.000085081 - 1.422178155 Hartree
59 RY(7)C2 371 0.000031578 - 2.539458906 Hartree
60 RY(8)C2 372 0.000005998 - 2.065416551 Hartree
61 RY(9)C2 373 0.000004037 - 2.095630039 Hartree
62 RY(10)C2 374 0.000001326 - 3.208278447 Hartree
63 RY(1)C3 375 0.003962747 - 1.127409709 Hartree
64 RY(2)C3 376 0.003521350 - 1.005490761 Hartree
65 RY(3)C3 377 0.002613294 - 0.970515246 Hartree
66 RY(4)C3 378 0.000519684 - 1.440905178 Hartree
67 RY(5)C3 379 0.000276603 - 2.220259572 Hartree
68 RY(6)C3 380 0.000187039 - 2.029478805 Hartree
69 RY(7)C3 381 0.000076013 - 2.261136658 Hartree
70 RY(8)C3 382 0.000033924 - 3.059342304 Hartree
71 RY(9)C3 383 0.000025759 - 2.722554406 Hartree
72 RY(10)C3 384 0.000003150 - 2.219457466 Hartree
73 RY(1)C4 385 0.002383879 - 0.846664967 Hartree
74 RY(2)C4 386 0.000550830 - 1.686972767 Hartree
75 RY(3)C4 387 0.000356691 - 0.817721378 Hartree
76 RY(4)C4 388 0.000046617 - 1.664567820 Hartree
77 RY(5)C4 389 0.000019127 - 1.383962465 Hartree
78 RY(6)C4 390 0.000011206 - 2.229676072 Hartree
79 RY(7)C4 391 0.000004504 - 2.656385665 Hartree
80 RY(8)C4 392 0.000002164 - 2.418226421 Hartree
81 RY(9)C4 393 0.000001507 - 2.192985119 Hartree
82 RY(10)C4 394 0.000000512 - 1.941501219 Hartree
83 RY(1)H5 395 0.000690649 - 0.723997854 Hartree
84 RY(1)H6 396 0.000996662 - 0.707802600 Hartree
85 RY(1)H7 397 0.001249750 - 0.678682648 Hartree
86 RY(1)C8 398 0.004471175 - 1.188555469 Hartree
87 RY(2)C8 399 0.001802439 - 0.842860505 Hartree
88 RY(3)C8 400 0.001238263 - 0.839241934 Hartree
89 RY(4)C8 401 0.000192758 - 1.911149046 Hartree
90 RY(5)C8 402 0.000085948 - 2.361446493 Hartree
91 RY(6)C8 403 0.000067535 - 2.009480627 Hartree
92 RY(7)C8 404 0.000033804 - 1.999591730 Hartree
93 RY(8)C8 405 0.000005871 - 2.268155166 Hartree
94 RY(9)C8 406 0.000004822 - 2.068803571 Hartree
95 RY(10)C8 407 0.000000521 - 2.879690498 Hartree
96 RY(1)C9 408 0.002245091 - 0.787105842 Hartree
97 RY(2)C9 409 0.000629426 - 1.663766678 Hartree
98 RY(3)C9 410 0.000419835 - 0.707889417 Hartree
99 RY(4)C9 411 0.000033594 - 2.677481901 Hartree
100 RY(5)C9 412 0.000008494 - 1.072897400 Hartree
101 RY(6)C9 413 0.000006373 - 1.596379533 Hartree
102 RY(7)C9 414 0.000003484 - 1.901989811 Hartree
103 RY(8)C9 415 0.000001657 - 3.090593673 Hartree
104 RY(9)C9 416 0.000000060 - 1.889383468 Hartree
105 RY(10)C9 417 0.000000287 - 2.286988730 Hartree
106 RY(1)H10 418 0.001047668 - 0.664927032 Hartree
107 RY(1)H11 419 0.001025882 - 0.664922145 Hartree
108 RY(1)H12 420 0.000754070 - 0.721883546 Hartree
109 RY(1)H13 421 0.001453666 - 0.647597951 Hartree
110 RY(1)H14 422 0.001889466 - 0.681934993 Hartree
111 RY(1)H15 423 0.001454015 - 0.690599180 Hartree
112 RY(1)H16 424 0.000877584 - 0.660601782 Hartree
113 RY(1)H17 425 0.000842690 - 0.701963462 Hartree
114 RY(1)H18 426 0.001232409 - 0.665784381 Hartree

Quote

VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT.