WebMO Job Summary

556433: C6H6O phenol Cs, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C6H6O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -307.464860316 Hartree
Dipole Moment 1.3547 Debye
Server batch (569496)
CPU time 29.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.6465610 0.18834900109
b 2.6128808 0.08715632199
c 1.7862939 0.05958435085

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.17734 Ha
2 - 2 - -10.24764 Ha
3 - 2 - -10.19086 Ha
4 - 2 - -10.18887 Ha
5 - 2 - -10.18833 Ha
6 - 2 - -10.18223 Ha
7 - 2 - -10.18107 Ha
8 - 2 - -1.05714 Ha
9 - 2 - -0.8447 Ha
10 - 2 - -0.74477 Ha
11 - 2 - -0.73339 Ha
12 - 2 - -0.62071 Ha
13 - 2 - -0.59819 Ha
14 - 2 - -0.5405 Ha
15 - 2 - -0.49535 Ha
16 - 2 - -0.46147 Ha
17 - 2 - -0.4348 Ha
18 - 2 - -0.42056 Ha
19 - 2 - -0.40284 Ha
20 - 2 - -0.38571 Ha
21 - 2 - -0.35818 Ha
22 - 2 - -0.33706 Ha
23 - 2 - -0.33065 Ha
24 - 2 - -0.24894 Ha
25 - 2 - -0.21895 Ha
26 - 0 - 0.0013 Ha
27 - 0 - 0.01705 Ha
28 - 0 - 0.06862 Ha
29 - 0 - 0.09363 Ha
30 - 0 - 0.14477 Ha
31 - 0 - 0.15673 Ha
32 - 0 - 0.16993 Ha
33 - 0 - 0.18891 Ha
34 - 0 - 0.18957 Ha
35 - 0 - 0.24372 Ha
36 - 0 - 0.30005 Ha
37 - 0 - 0.30562 Ha
38 - 0 - 0.34332 Ha
39 - 0 - 0.35415 Ha
40 - 0 - 0.48313 Ha
41 - 0 - 0.51554 Ha
42 - 0 - 0.5245 Ha
43 - 0 - 0.54908 Ha
44 - 0 - 0.5694 Ha
45 - 0 - 0.59606 Ha
46 - 0 - 0.59955 Ha
47 - 0 - 0.60483 Ha
48 - 0 - 0.61415 Ha
49 - 0 - 0.61831 Ha
50 - 0 - 0.62083 Ha
51 - 0 - 0.64312 Ha
52 - 0 - 0.66471 Ha
53 - 0 - 0.67534 Ha
54 - 0 - 0.75439 Ha
55 - 0 - 0.75797 Ha
56 - 0 - 0.83697 Ha
57 - 0 - 0.83762 Ha
58 - 0 - 0.85256 Ha
59 - 0 - 0.86638 Ha
60 - 0 - 0.89524 Ha
61 - 0 - 0.92811 Ha
62 - 0 - 0.93481 Ha
63 - 0 - 0.95623 Ha
64 - 0 - 0.95752 Ha
65 - 0 - 0.99 Ha
66 - 0 - 1.0404 Ha
67 - 0 - 1.10019 Ha
68 - 0 - 1.11562 Ha
69 - 0 - 1.17388 Ha
70 - 0 - 1.20394 Ha
71 - 0 - 1.25047 Ha
72 - 0 - 1.27005 Ha
73 - 0 - 1.35932 Ha
74 - 0 - 1.37564 Ha
75 - 0 - 1.44519 Ha
76 - 0 - 1.44599 Ha
77 - 0 - 1.46903 Ha
78 - 0 - 1.49381 Ha
79 - 0 - 1.51437 Ha
80 - 0 - 1.67765 Ha
81 - 0 - 1.73429 Ha
82 - 0 - 1.77077 Ha
83 - 0 - 1.79198 Ha
84 - 0 - 1.85133 Ha
85 - 0 - 1.89863 Ha
86 - 0 - 1.92916 Ha
87 - 0 - 1.96843 Ha
88 - 0 - 1.97288 Ha
89 - 0 - 1.97839 Ha
90 - 0 - 2.07161 Ha
91 - 0 - 2.11743 Ha
92 - 0 - 2.13505 Ha
93 - 0 - 2.14917 Ha
94 - 0 - 2.24808 Ha
95 - 0 - 2.25443 Ha
96 - 0 - 2.3103 Ha
97 - 0 - 2.31229 Ha
98 - 0 - 2.40038 Ha
99 - 0 - 2.4957 Ha
100 - 0 - 2.53528 Ha
101 - 0 - 2.57022 Ha
102 - 0 - 2.64767 Ha
103 - 0 - 2.65911 Ha
104 - 0 - 2.71987 Ha
105 - 0 - 2.72502 Ha
106 - 0 - 2.74509 Ha
107 - 0 - 2.83399 Ha
108 - 0 - 2.94986 Ha
109 - 0 - 3.09955 Ha
110 - 0 - 3.41638 Ha
111 - 0 - 3.93455 Ha
112 - 0 - 4.08839 Ha
113 - 0 - 4.11686 Ha
114 - 0 - 4.17796 Ha
115 - 0 - 4.32961 Ha
116 - 0 - 4.40687 Ha
117 - 0 - 4.72662 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.21948  
2 C -0.26834  
3 C -0.21880  
4 C -0.31932  
5 C 0.32685  
6 C -0.28794  
7 H 0.24771  
8 O -0.68968  
9 H 0.48528  
10 H 0.22901  
11 H 0.23825  
12 H 0.23772  
13 H 0.23875  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999996366 - -10.188824327 Hartree
2 C1 Val(2s) 0.967167831 - -0.087013153 Hartree
3 C1 Ryd(3s) 0.000450350 - 1.318811131 Hartree
4 C1 Ryd(4s) 0.000052504 - 3.954821115 Hartree
5 C1 Val(2p) 1.165286038 - -0.024848007 Hartree
6 C1 Ryd(3p) 0.004857953 - 1.040741881 Hartree
7 C1 Val(2p) 1.088073249 - 0.001461032 Hartree
8 C1 Ryd(3p) 0.004194267 - 0.801386827 Hartree
9 C1 Val(2p) 0.985350872 - -0.095614054 Hartree
10 C1 Ryd(3p) 0.000499104 - 0.627612109 Hartree
11 C1 Ryd(3d) 0.000973266 - 2.370075281 Hartree
12 C1 Ryd(3d) 0.000388503 - 1.836262948 Hartree
13 C1 Ryd(3d) 0.000589082 - 1.920277254 Hartree
14 C1 Ryd(3d) 0.000860506 - 2.385548060 Hartree
15 C1 Ryd(3d) 0.000742991 - 2.248732482 Hartree
16 C2 Cor(1s) 1.999996361 - -10.181054659 Hartree
17 C2 Val(2s) 0.964897413 - -0.083976199 Hartree
18 C2 Ryd(3s) 0.000433839 - 1.339506434 Hartree
19 C2 Ryd(4s) 0.000042366 - 3.942381133 Hartree
20 C2 Val(2p) 1.055555698 - 0.012408802 Hartree
21 C2 Ryd(3p) 0.004071730 - 0.698468946 Hartree
22 C2 Val(2p) 1.195565840 - -0.032968218 Hartree
23 C2 Ryd(3p) 0.004810373 - 1.130664091 Hartree
24 C2 Val(2p) 1.038638467 - -0.094756970 Hartree
25 C2 Ryd(3p) 0.000937544 - 0.630402474 Hartree
26 C2 Ryd(3d) 0.000794116 - 2.394288991 Hartree
27 C2 Ryd(3d) 0.000492789 - 1.952977587 Hartree
28 C2 Ryd(3d) 0.000341730 - 1.808185278 Hartree
29 C2 Ryd(3d) 0.001019382 - 2.357421933 Hartree
30 C2 Ryd(3d) 0.000740301 - 2.249211693 Hartree
31 C3 Cor(1s) 1.999996367 - -10.190796018 Hartree
32 C3 Val(2s) 0.965382361 - -0.088354403 Hartree
33 C3 Ryd(3s) 0.000502840 - 1.286878160 Hartree
34 C3 Ryd(4s) 0.000052406 - 3.978487275 Hartree
35 C3 Val(2p) 1.165613430 - -0.026354575 Hartree
36 C3 Ryd(3p) 0.005016439 - 1.029862654 Hartree
37 C3 Val(2p) 1.085743193 - -0.001602964 Hartree
38 C3 Ryd(3p) 0.004269444 - 0.803986358 Hartree
39 C3 Val(2p) 0.988132478 - -0.097463653 Hartree
40 C3 Ryd(3p) 0.000554756 - 0.624714805 Hartree
41 C3 Ryd(3d) 0.000963813 - 2.366017863 Hartree
42 C3 Ryd(3d) 0.000397319 - 1.837994799 Hartree
43 C3 Ryd(3d) 0.000575177 - 1.914842024 Hartree
44 C3 Ryd(3d) 0.000860044 - 2.383315509 Hartree
45 C3 Ryd(3d) 0.000743344 - 2.245969668 Hartree
46 C4 Cor(1s) 1.999996415 - -10.188330834 Hartree
47 C4 Val(2s) 0.968096902 - -0.095572515 Hartree
48 C4 Ryd(3s) 0.000513797 - 1.208068991 Hartree
49 C4 Ryd(4s) 0.000078706 - 4.081719968 Hartree
50 C4 Val(2p) 1.150926543 - -0.035630042 Hartree
51 C4 Ryd(3p) 0.003792044 - 1.040882980 Hartree
52 C4 Val(2p) 1.107400568 - -0.016054153 Hartree
53 C4 Ryd(3p) 0.004490732 - 0.819075481 Hartree
54 C4 Val(2p) 1.079870120 - -0.107303402 Hartree
55 C4 Ryd(3p) 0.000704622 - 0.625976470 Hartree
56 C4 Ryd(3d) 0.001060087 - 2.365135258 Hartree
57 C4 Ryd(3d) 0.000419900 - 1.838862745 Hartree
58 C4 Ryd(3d) 0.000453750 - 1.904840817 Hartree
59 C4 Ryd(3d) 0.000717598 - 2.380012598 Hartree
60 C4 Ryd(3d) 0.000799839 - 2.257955939 Hartree
61 C5 Cor(1s) 1.999995727 - -10.247600379 Hartree
62 C5 Val(2s) 0.842494146 - -0.073240350 Hartree
63 C5 Ryd(3s) 0.001267727 - 1.192158341 Hartree
64 C5 Ryd(4s) 0.000123347 - 3.976920103 Hartree
65 C5 Val(2p) 1.083183528 - -0.003689106 Hartree
66 C5 Ryd(3p) 0.004354390 - 0.908104591 Hartree
67 C5 Val(2p) 0.754301555 - 0.010159047 Hartree
68 C5 Ryd(3p) 0.007087372 - 0.924411372 Hartree
69 C5 Val(2p) 0.973659854 - -0.106009427 Hartree
70 C5 Ryd(3p) 0.000529682 - 0.649557287 Hartree
71 C5 Ryd(3d) 0.001365144 - 2.486735075 Hartree
72 C5 Ryd(3d) 0.000665117 - 1.933708640 Hartree
73 C5 Ryd(3d) 0.001937715 - 1.971595460 Hartree
74 C5 Ryd(3d) 0.001644366 - 2.438982196 Hartree
75 C5 Ryd(3d) 0.000544790 - 2.326534828 Hartree
76 C6 Cor(1s) 1.999996337 - -10.182210664 Hartree
77 C6 Val(2s) 0.969789474 - -0.088112990 Hartree
78 C6 Ryd(3s) 0.000589150 - 1.226784466 Hartree
79 C6 Ryd(4s) 0.000061116 - 4.067575946 Hartree
80 C6 Val(2p) 1.155501060 - -0.029021915 Hartree
81 C6 Ryd(3p) 0.004294824 - 1.018301690 Hartree
82 C6 Val(2p) 1.102340008 - -0.003874280 Hartree
83 C6 Ryd(3p) 0.004634176 - 0.853295631 Hartree
84 C6 Val(2p) 1.046502819 - -0.098129300 Hartree
85 C6 Ryd(3p) 0.000815877 - 0.631918765 Hartree
86 C6 Ryd(3d) 0.001056056 - 2.373912229 Hartree
87 C6 Ryd(3d) 0.000432385 - 1.846514678 Hartree
88 C6 Ryd(3d) 0.000449651 - 1.910459385 Hartree
89 C6 Ryd(3d) 0.000706760 - 2.385369285 Hartree
90 C6 Ryd(3d) 0.000771776 - 2.261223604 Hartree
91 H7 Val(1s) 0.751161450 - 0.116210691 Hartree
92 H7 Ryd(2s) 0.001131534 - 0.593282062 Hartree
93 O8 Cor(1s) 1.999997558 - -19.177293726 Hartree
94 O8 Val(2s) 1.663966712 - -0.732328337 Hartree
95 O8 Ryd(3s) 0.000365233 - 2.170195094 Hartree
96 O8 Ryd(4s) 0.000032877 - 3.479922127 Hartree
97 O8 Val(2p) 1.647566874 - -0.309016139 Hartree
98 O8 Ryd(3p) 0.001166385 - 1.293904280 Hartree
99 O8 Val(2p) 1.491536789 - -0.294693180 Hartree
100 O8 Ryd(3p) 0.001759563 - 1.109477582 Hartree
101 O8 Val(2p) 1.872860749 - -0.309609902 Hartree
102 O8 Ryd(3p) 0.001224657 - 0.959292652 Hartree
103 O8 Ryd(3d) 0.001785933 - 2.134353350 Hartree
104 O8 Ryd(3d) 0.001467942 - 1.735867847 Hartree
105 O8 Ryd(3d) 0.001107339 - 1.937380665 Hartree
106 O8 Ryd(3d) 0.003046155 - 2.491845611 Hartree
107 O8 Ryd(3d) 0.001791320 - 2.162164926 Hartree
108 H9 Val(1s) 0.513208160 - 0.131452324 Hartree
109 H9 Ryd(2s) 0.001516413 - 0.646466904 Hartree
110 H10 Val(1s) 0.769912335 - 0.087949804 Hartree
111 H10 Ryd(2s) 0.001079867 - 0.593476959 Hartree
112 H11 Val(1s) 0.760923672 - 0.109399062 Hartree
113 H11 Ryd(2s) 0.000826325 - 0.579278751 Hartree
114 H12 Val(1s) 0.761507115 - 0.114283908 Hartree
115 H12 Ryd(2s) 0.000768429 - 0.581953703 Hartree
116 H13 Val(1s) 0.760439958 - 0.112490401 Hartree
117 H13 Ryd(2s) 0.000806859 - 0.582435002 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999996366 - -10.188824327 Hartree
2 CR(1)C2 s(100.00%) 1.999996361 - -10.181054659 Hartree
3 CR(1)C3 s(100.00%) 1.999996367 - -10.190796018 Hartree
4 CR(1)C4 s(100.00%) 1.999996415 - -10.188330834 Hartree
5 CR(1)C5 s(100.00%) 1.999995727 - -10.247600379 Hartree
6 CR(1)C6 s(100.00%) 1.999996337 - -10.182210664 Hartree
7 CR(1)O8 s(100.00%) 1.999997558 - -19.177293726 Hartree
8 LP(1)O8 s(45.28%)p1.21(54.64%)d0.00(0.08%) 1.980336769 - -0.513396286 Hartree
9 LP(2)O8 s(0.00%)p1.00(99.87%)d0.00(0.13%) 1.875428597 - -0.311633014 Hartree
10 BD(1)C1(C2) 1s(35.65%)p1.80(64.29%)d0.00(0.06%) 1.000795371 - 0.005726812 Hartree
11 BD(1)C2(C1) 2s(35.21%)p1.84(64.72%)d0.00(0.06%) 0.994935342 - 0.009037207 Hartree
12 BD(1)C1(C6) 1s(35.41%)p1.82(64.52%)d0.00(0.06%) 0.990352125 - 0.009541851 Hartree
13 BD(1)C6(C1) 6s(36.15%)p1.76(63.79%)d0.00(0.06%) 0.999834680 - 0.008669017 Hartree
14 BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.985728171 - -0.096155051 Hartree
15 BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.047045001 - -0.098596158 Hartree
16 BD(1)C1(H13) 1s(28.87%)p2.46(71.05%)d0.00(0.08%) 1.234246664 - -0.107622853 Hartree
17 BD(1)H13(C1) 13s(100.00%) 0.760438469 - 0.113250676 Hartree
18 BD(1)C2(C3) 2s(35.25%)p1.83(64.68%)d0.00(0.06%) 0.992437366 - 0.010557119 Hartree
19 BD(1)C3(C2) 3s(35.83%)p1.79(64.11%)d0.00(0.06%) 1.002715474 - 0.005255388 Hartree
20 BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.039206252 - -0.095683357 Hartree
21 BD(2)C3(C2) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.988499009 - -0.098014245 Hartree
22 BD(1)C2(H12) 2s(29.47%)p2.39(70.45%)d0.00(0.07%) 1.233647873 - -0.105372882 Hartree
23 BD(1)H12(C2) 12s(100.00%) 0.761505791 - 0.114999435 Hartree
24 BD(1)C3(C4) 3s(35.19%)p1.84(64.75%)d0.00(0.06%) 0.985128360 - 0.006827555 Hartree
25 BD(1)C4(C3) 4s(36.45%)p1.74(63.49%)d0.00(0.06%) 1.006272556 - -0.000189141 Hartree
26 BD(1)C3(H11) 3s(28.92%)p2.46(71.01%)d0.00(0.08%) 1.233834648 - -0.110057253 Hartree
27 BD(1)H11(C3) 11s(100.00%) 0.760922183 - 0.110158160 Hartree
28 BD(1)C4(C5) 4s(34.59%)p1.89(65.34%)d0.00(0.07%) 1.001693880 - -0.011691736 Hartree
29 BD(1)C5(C4) 5s(37.80%)p1.64(62.14%)d0.00(0.05%) 1.005911524 - -0.018795546 Hartree
30 BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.080343824 - -0.107821629 Hartree
31 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.973834073 - -0.106758853 Hartree
32 BD(1)C4(H10) 4s(28.87%)p2.46(71.05%)d0.00(0.07%) 1.222999023 - -0.118013745 Hartree
33 BD(1)H10(C4) 10s(100.00%) 0.769910212 - 0.088850385 Hartree
34 BD(1)C5(C6) 5s(36.97%)p1.70(62.98%)d0.00(0.05%) 1.008085682 - -0.016840973 Hartree
35 BD(1)C6(C5) 6s(34.22%)p1.92(65.71%)d0.00(0.07%) 0.991304895 - -0.003178732 Hartree
36 BD(1)C5(O8) 5s(25.02%)p2.99(74.80%)d0.01(0.18%) 0.670578186 - -0.016605474 Hartree
37 BD(1)O8(C5) 8s(34.31%)p1.91(65.54%)d0.00(0.15%) 1.347549549 - -0.415825673 Hartree
38 BD(1)C6(H7) 6s(29.57%)p2.38(70.37%)d0.00(0.07%) 1.241151751 - -0.108481296 Hartree
39 BD(1)H7(C6) 7s(100.00%) 0.751158727 - 0.117254009 Hartree
40 BD(1)O8(H9) 8s(20.36%)p3.90(79.44%)d0.01(0.20%) 1.483743266 - -0.406354392 Hartree
41 BD(1)H9(O8) 9s(100.00%) 0.513196748 - 0.134615789 Hartree
42 RY(1)C1 s(0.26%)p99.99(92.40%)d27.74(7.34%) 0.004603864 - 1.281131732 Hartree
43 RY(2)C1 s(0.02%)p99.99(98.94%)d45.48(1.04%) 0.002370035 - 0.724211084 Hartree
44 RY(3)C1 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000779132 - 1.953091272 Hartree
45 RY(4)C1 s(0.00%)p1.00(87.24%)d0.15(12.76%) 0.000317737 - 0.743720493 Hartree
46 RY(5)C1 s(93.51%)p0.00(0.20%)d0.07(6.30%) 0.000126531 - 1.095893237 Hartree
47 RY(6)C1 s(5.25%)p0.18(0.97%)d17.86(93.78%) 0.000116842 - 2.288227040 Hartree
48 RY(7)C1 s(98.78%)p0.00(0.06%)d0.01(1.16%) 0.000040668 - 4.230918886 Hartree
49 RY(8)C1 s(0.08%)p43.91(3.57%)d99.99(96.35%) 0.000006116 - 2.134030851 Hartree
50 RY(9)C1 s(0.00%)p1.00(12.56%)d6.96(87.44%) 0.000002522 - 1.687881544 Hartree
51 RY(10)C1 s(2.16%)p1.85(4.01%)d43.36(93.82%) 0.000000738 - 2.347658009 Hartree
52 RY(1)C2 s(0.13%)p99.99(92.48%)d57.61(7.39%) 0.004456268 - 1.272448186 Hartree
53 RY(2)C2 s(0.00%)p1.00(98.89%)d0.01(1.11%) 0.002220933 - 0.716492143 Hartree
54 RY(3)C2 s(0.00%)p1.00(77.08%)d0.30(22.92%) 0.000644392 - 0.899270532 Hartree
55 RY(4)C2 s(0.00%)p1.00(14.56%)d5.87(85.44%) 0.000559371 - 1.753916172 Hartree
56 RY(5)C2 s(2.69%)p0.43(1.16%)d35.80(96.15%) 0.000112720 - 2.324508075 Hartree
57 RY(6)C2 s(94.13%)p0.00(0.17%)d0.06(5.70%) 0.000077073 - 1.020032939 Hartree
58 RY(7)C2 s(97.77%)p0.00(0.01%)d0.02(2.22%) 0.000039910 - 4.227386127 Hartree
59 RY(8)C2 s(0.34%)p21.30(7.33%)d99.99(92.33%) 0.000002209 - 2.226281939 Hartree
60 RY(9)C2 s(0.00%)p1.00(8.40%)d10.91(91.60%) 0.000000515 - 1.739305023 Hartree
61 RY(10)C2 s(5.00%)p0.02(0.11%)d18.99(94.90%) 0.000001365 - 2.306036751 Hartree
62 RY(1)C3 s(0.30%)p99.99(92.55%)d23.81(7.15%) 0.004720231 - 1.273096893 Hartree
63 RY(2)C3 s(0.10%)p99.99(98.89%)d10.42(1.01%) 0.002447524 - 0.720195393 Hartree
64 RY(3)C3 s(0.00%)p1.00(0.12%)d99.99(99.88%) 0.000783718 - 1.952075357 Hartree
65 RY(4)C3 s(0.00%)p1.00(89.22%)d0.12(10.78%) 0.000372056 - 0.720167767 Hartree
66 RY(5)C3 s(83.02%)p0.00(0.21%)d0.20(16.77%) 0.000149874 - 1.229172409 Hartree
67 RY(6)C3 s(16.26%)p0.07(1.21%)d5.07(82.52%) 0.000100335 - 2.123234213 Hartree
68 RY(7)C3 s(99.29%)p0.00(0.01%)d0.01(0.69%) 0.000041025 - 4.233943704 Hartree
69 RY(8)C3 s(0.01%)p1.00(7.24%)d12.81(92.75%) 0.000006714 - 2.219427821 Hartree
70 RY(9)C3 s(0.00%)p1.00(10.71%)d8.34(89.29%) 0.000004947 - 1.705859095 Hartree
71 RY(10)C3 s(1.09%)p0.01(0.01%)d90.48(98.89%) 0.000003129 - 2.277109420 Hartree
72 RY(1)C4 s(0.11%)p99.99(93.96%)d52.77(5.93%) 0.003962446 - 1.217706284 Hartree
73 RY(2)C4 s(0.04%)p99.99(97.89%)d55.87(2.07%) 0.002542162 - 0.787822105 Hartree
74 RY(3)C4 s(0.00%)p1.00(9.96%)d9.04(90.04%) 0.000601503 - 1.811442833 Hartree
75 RY(4)C4 s(0.00%)p1.00(83.42%)d0.20(16.58%) 0.000486877 - 0.807190211 Hartree
76 RY(5)C4 s(79.69%)p0.00(0.13%)d0.25(20.18%) 0.000254154 - 1.338859803 Hartree
77 RY(6)C4 s(20.07%)p0.01(0.25%)d3.97(79.67%) 0.000085905 - 2.113338697 Hartree
78 RY(7)C4 s(71.38%)p0.03(1.83%)d0.38(26.80%) 0.000049826 - 3.645182051 Hartree
79 RY(8)C4 s(27.24%)p0.22(6.06%)d2.45(66.70%) 0.000016433 - 2.709351980 Hartree
80 RY(9)C4 s(0.00%)p1.00(6.66%)d14.02(93.34%) 0.000016188 - 1.751565214 Hartree
81 RY(10)C4 s(1.56%)p0.00(0.00%)d63.15(98.44%) 0.000000431 - 2.323228206 Hartree
82 RY(1)C5 s(2.09%)p46.10(96.27%)d0.79(1.64%) 0.006700483 - 0.938591457 Hartree
83 RY(2)C5 s(4.00%)p20.43(81.69%)d3.58(14.32%) 0.003005455 - 1.186298993 Hartree
84 RY(3)C5 s(0.00%)p1.00(1.47%)d66.86(98.53%) 0.002005494 - 1.952337712 Hartree
85 RY(4)C5 s(40.02%)p0.07(2.62%)d1.43(57.36%) 0.001389167 - 1.937636265 Hartree
86 RY(5)C5 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000797026 - 1.931310747 Hartree
87 RY(6)C5 s(14.88%)p1.13(16.83%)d4.59(68.29%) 0.000532824 - 1.990827870 Hartree
88 RY(7)C5 s(0.00%)p1.00(98.51%)d0.02(1.49%) 0.000155775 - 0.671962353 Hartree
89 RY(8)C5 s(70.16%)p0.01(0.38%)d0.42(29.46%) 0.000115526 - 2.401583402 Hartree
90 RY(9)C5 s(64.11%)p0.03(2.14%)d0.53(33.75%) 0.000047228 - 3.441789436 Hartree
91 RY(10)C5 s(4.95%)p0.03(0.14%)d19.18(94.91%) 0.000000292 - 2.342590667 Hartree
92 RY(1)C6 s(0.10%)p99.99(93.84%)d59.49(6.06%) 0.004440741 - 1.243597373 Hartree
93 RY(2)C6 s(0.02%)p99.99(98.07%)d99.99(1.92%) 0.002656989 - 0.779773443 Hartree
94 RY(3)C6 s(0.00%)p1.00(89.47%)d0.12(10.53%) 0.000599557 - 0.748563834 Hartree
95 RY(4)C6 s(0.00%)p1.00(7.18%)d12.92(92.82%) 0.000529936 - 1.851836075 Hartree
96 RY(5)C6 s(93.07%)p0.00(0.22%)d0.07(6.72%) 0.000218845 - 1.131082878 Hartree
97 RY(6)C6 s(8.91%)p0.17(1.55%)d10.05(89.55%) 0.000088380 - 2.318451339 Hartree
98 RY(7)C6 s(94.12%)p0.00(0.01%)d0.06(5.87%) 0.000037561 - 4.149433435 Hartree
99 RY(8)C6 s(0.00%)p1.00(3.39%)d28.48(96.61%) 0.000026237 - 1.788959778 Hartree
100 RY(9)C6 s(1.04%)p5.62(5.83%)d89.79(93.13%) 0.000008822 - 2.176467412 Hartree
101 RY(10)C6 s(2.82%)p0.22(0.62%)d34.25(96.56%) 0.000001735 - 2.369638798 Hartree
102 RY(1)H7 s(100.00%) 0.001134257 - 0.592238744 Hartree
103 RY(1)O8 s(5.91%)p14.34(84.69%)d1.59(9.41%) 0.001259038 - 1.218727640 Hartree
104 RY(2)O8 s(0.00%)p1.00(87.40%)d0.14(12.60%) 0.001212765 - 1.025396093 Hartree
105 RY(3)O8 s(64.67%)p0.53(34.57%)d0.01(0.76%) 0.000076230 - 1.787053520 Hartree
106 RY(4)O8 s(18.17%)p2.76(50.11%)d1.74(31.71%) 0.000031574 - 1.777593883 Hartree
107 RY(5)O8 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000015290 - 1.736636660 Hartree
108 RY(6)O8 s(11.61%)p1.65(19.11%)d5.97(69.28%) 0.000014185 - 2.089328261 Hartree
109 RY(7)O8 s(0.00%)p1.00(12.48%)d7.01(87.52%) 0.000004034 - 1.872531523 Hartree
110 RY(8)O8 s(7.82%)p0.76(5.91%)d11.03(86.26%) 0.000004960 - 2.395614827 Hartree
111 RY(9)O8 s(75.07%)p0.05(3.65%)d0.28(21.29%) 0.000000963 - 3.320285375 Hartree
112 RY(10)O8 s(16.81%)p0.14(2.33%)d4.81(80.86%) 0.000001307 - 2.252798158 Hartree
113 RY(1)H9 s(100.00%) 0.001527825 - 0.643303439 Hartree
114 RY(1)H10 s(100.00%) 0.001081990 - 0.592576378 Hartree
115 RY(1)H11 s(100.00%) 0.000827814 - 0.578519653 Hartree
116 RY(1)H12 s(100.00%) 0.000769754 - 0.581238176 Hartree
117 RY(1)H13 s(100.00%) 0.000808348 - 0.581674726 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 51 1.999996366 - -10.188824327 Hartree
2 CR(1)C2 52 1.999996361 - -10.181054659 Hartree
3 CR(1)C3 53 1.999996367 - -10.190796018 Hartree
4 CR(1)C4 54 1.999996415 - -10.188330834 Hartree
5 CR(1)C5 55 1.999995727 - -10.247600379 Hartree
6 CR(1)C6 56 1.999996337 - -10.182210664 Hartree
7 CR(1)O8 57 1.999997558 - -19.177293726 Hartree
8 LP(1)O8 58 1.980336769 - -0.513396286 Hartree
9 LP(2)O8 59 1.875428597 - -0.311633014 Hartree
10 BD(1)C1-C2 60, 61 1.981318999 - -0.574094673 Hartree
11 BD(1)C1-C6 62, 63 1.977794356 - -0.578120704 Hartree
12 BD(2)C1-C6 64, 65 1.698325063 - -0.238881938 Hartree
13 BD(1)C1-H13 66, 67 1.982820816 - -0.478595792 Hartree
14 BD(1)C2-C3 68, 69 1.981009312 - -0.576017469 Hartree
15 BD(2)C2-C3 70, 71 1.681789180 - -0.237198004 Hartree
16 BD(1)C2-H12 72, 73 1.983244732 - -0.476772110 Hartree
17 BD(1)C3-C4 74, 75 1.977246409 - -0.580519761 Hartree
18 BD(1)C3-H11 76, 77 1.982869527 - -0.481268014 Hartree
19 BD(1)C4-C5 78, 79 1.981835344 - -0.600650721 Hartree
20 BD(2)C4-C5 80, 81 1.659832724 - -0.249202663 Hartree
21 BD(1)C4-H10 82, 83 1.980335076 - -0.489997553 Hartree
22 BD(1)C5-C6 84, 85 1.975391795 - -0.591709079 Hartree
23 BD(1)C5-O8 86, 87 1.995078298 - -0.793062764 Hartree
24 BD(1)C6-H7 88, 89 1.980563942 - -0.476827199 Hartree
25 BD(1)O8-H9 90, 91 1.989027621 - -0.686274905 Hartree
26 BD*(1)C1-C2 0.014411714 - 0.588858692 Hartree
27 BD*(1)C1-C6 0.012392450 - 0.596331572 Hartree
28 BD*(2)C1-C6 0.334448109 β 0.044130729 Hartree
29 BD*(1)C1-H13 0.011864316 β 0.484223616 Hartree
30 BD*(1)C2-C3 0.014143528 β 0.591829976 Hartree
31 BD*(2)C2-C3 0.345916080 β 0.043500402 Hartree
32 BD*(1)C2-H12 0.011908932 β 0.486398662 Hartree
33 BD*(1)C3-C4 0.014154506 β 0.587158175 Hartree
34 BD*(1)C3-H11 0.011887304 β 0.481368921 Hartree
35 BD*(1)C4-C5 0.025770061 β 0.570163438 Hartree
36 BD*(2)C4-C5 0.394345173 β 0.034622182 Hartree
37 BD*(1)C4-H10 0.012574159 β 0.460834193 Hartree
38 BD*(1)C5-C6 0.023998782 β 0.571689374 Hartree
39 BD*(1)C5-O8 0.023049438 β 0.360631617 Hartree
40 BD*(1)C6-H7 0.011746535 β 0.485599912 Hartree
41 BD*(1)O8-H9 0.007912394 β 0.414536302 Hartree
42 RY(1)C1 92 0.004603864 β 1.281131732 Hartree
43 RY(2)C1 93 0.002370035 β 0.724211084 Hartree
44 RY(3)C1 94 0.000779132 β 1.953091272 Hartree
45 RY(4)C1 95 0.000317737 β 0.743720493 Hartree
46 RY(5)C1 96 0.000126531 β 1.095893237 Hartree
47 RY(6)C1 97 0.000116842 β 2.288227040 Hartree
48 RY(7)C1 98 0.000040668 β 4.230918886 Hartree
49 RY(8)C1 99 0.000006116 β 2.134030851 Hartree
50 RY(9)C1 100 0.000002522 β 1.687881544 Hartree
51 RY(10)C1 101 0.000000738 β 2.347658009 Hartree
52 RY(1)C2 102 0.004456268 β 1.272448186 Hartree
53 RY(2)C2 103 0.002220933 β 0.716492143 Hartree
54 RY(3)C2 104 0.000644392 β 0.899270532 Hartree
55 RY(4)C2 105 0.000559371 β 1.753916172 Hartree
56 RY(5)C2 106 0.000112720 β 2.324508075 Hartree
57 RY(6)C2 107 0.000077073 β 1.020032939 Hartree
58 RY(7)C2 108 0.000039910 β 4.227386127 Hartree
59 RY(8)C2 109 0.000002209 β 2.226281939 Hartree
60 RY(9)C2 110 0.000000515 β 1.739305023 Hartree
61 RY(10)C2 111 0.000001365 β 2.306036751 Hartree
62 RY(1)C3 112 0.004720231 β 1.273096893 Hartree
63 RY(2)C3 113 0.002447524 β 0.720195393 Hartree
64 RY(3)C3 114 0.000783718 β 1.952075357 Hartree
65 RY(4)C3 115 0.000372056 β 0.720167767 Hartree
66 RY(5)C3 116 0.000149874 β 1.229172409 Hartree
67 RY(6)C3 117 0.000100335 β 2.123234213 Hartree
68 RY(7)C3 118 0.000041025 β 4.233943704 Hartree
69 RY(8)C3 119 0.000006714 β 2.219427821 Hartree
70 RY(9)C3 120 0.000004947 β 1.705859095 Hartree
71 RY(10)C3 121 0.000003129 β 2.277109420 Hartree
72 RY(1)C4 122 0.003962446 β 1.217706284 Hartree
73 RY(2)C4 123 0.002542162 β 0.787822105 Hartree
74 RY(3)C4 124 0.000601503 β 1.811442833 Hartree
75 RY(4)C4 125 0.000486877 β 0.807190211 Hartree
76 RY(5)C4 126 0.000254154 β 1.338859803 Hartree
77 RY(6)C4 127 0.000085905 β 2.113338697 Hartree
78 RY(7)C4 128 0.000049826 β 3.645182051 Hartree
79 RY(8)C4 129 0.000016433 β 2.709351980 Hartree
80 RY(9)C4 130 0.000016188 β 1.751565214 Hartree
81 RY(10)C4 131 0.000000431 β 2.323228206 Hartree
82 RY(1)C5 132 0.006700483 β 0.938591457 Hartree
83 RY(2)C5 133 0.003005455 β 1.186298993 Hartree
84 RY(3)C5 134 0.002005494 β 1.952337712 Hartree
85 RY(4)C5 135 0.001389167 β 1.937636265 Hartree
86 RY(5)C5 136 0.000797026 β 1.931310747 Hartree
87 RY(6)C5 137 0.000532824 β 1.990827870 Hartree
88 RY(7)C5 138 0.000155775 β 0.671962353 Hartree
89 RY(8)C5 139 0.000115526 β 2.401583402 Hartree
90 RY(9)C5 140 0.000047228 β 3.441789436 Hartree
91 RY(10)C5 141 0.000000292 β 2.342590667 Hartree
92 RY(1)C6 142 0.004440741 β 1.243597373 Hartree
93 RY(2)C6 143 0.002656989 β 0.779773443 Hartree
94 RY(3)C6 144 0.000599557 β 0.748563834 Hartree
95 RY(4)C6 145 0.000529936 β 1.851836075 Hartree
96 RY(5)C6 146 0.000218845 β 1.131082878 Hartree
97 RY(6)C6 147 0.000088380 β 2.318451339 Hartree
98 RY(7)C6 148 0.000037561 β 4.149433435 Hartree
99 RY(8)C6 149 0.000026237 β 1.788959778 Hartree
100 RY(9)C6 150 0.000008822 β 2.176467412 Hartree
101 RY(10)C6 151 0.000001735 β 2.369638798 Hartree
102 RY(1)H7 152 0.001134257 β 0.592238744 Hartree
103 RY(1)O8 153 0.001259038 β 1.218727640 Hartree
104 RY(2)O8 154 0.001212765 β 1.025396093 Hartree
105 RY(3)O8 155 0.000076230 β 1.787053520 Hartree
106 RY(4)O8 156 0.000031574 β 1.777593883 Hartree
107 RY(5)O8 157 0.000015290 β 1.736636660 Hartree
108 RY(6)O8 158 0.000014185 β 2.089328261 Hartree
109 RY(7)O8 159 0.000004034 β 1.872531523 Hartree
110 RY(8)O8 160 0.000004960 β 2.395614827 Hartree
111 RY(9)O8 161 0.000000963 β 3.320285375 Hartree
112 RY(10)O8 162 0.000001307 β 2.252798158 Hartree
113 RY(1)H9 163 0.001527825 β 0.643303439 Hartree
114 RY(1)H10 164 0.001081990 β 0.592576378 Hartree
115 RY(1)H11 165 0.000827814 β 0.578519653 Hartree
116 RY(1)H12 166 0.000769754 β 0.581238176 Hartree
117 RY(1)H13 167 0.000808348 β 0.581674726 Hartree

Quote

BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT.