WebMO Job Summary

514261: C6H12O2 n-butyl acetate (0°), 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 C6H12O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -386.334698728 Hartree
Dipole Moment 2.0316 Debye
Server batch (527301)
CPU time 122.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.9915553 0.23321318177
b 0.7069344 0.02358079335
c 0.6550586 0.02185040292

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.18469 Ha
2 - 2 - -19.12981 Ha
3 - 2 - -10.31138 Ha
4 - 2 - -10.23808 Ha
5 - 2 - -10.1936 Ha
6 - 2 - -10.18905 Ha
7 - 2 - -10.18745 Ha
8 - 2 - -10.17866 Ha
9 - 2 - -1.09416 Ha
10 - 2 - -1.0072 Ha
11 - 2 - -0.80499 Ha
12 - 2 - -0.75941 Ha
13 - 2 - -0.72 Ha
14 - 2 - -0.64337 Ha
15 - 2 - -0.588 Ha
16 - 2 - -0.56054 Ha
17 - 2 - -0.49722 Ha
18 - 2 - -0.48479 Ha
19 - 2 - -0.46409 Ha
20 - 2 - -0.46043 Ha
21 - 2 - -0.4288 Ha
22 - 2 - -0.42534 Ha
23 - 2 - -0.4058 Ha
24 - 2 - -0.39987 Ha
25 - 2 - -0.38349 Ha
26 - 2 - -0.35706 Ha
27 - 2 - -0.3546 Ha
28 - 2 - -0.3416 Ha
29 - 2 - -0.33691 Ha
30 - 2 - -0.33261 Ha
31 - 2 - -0.2955 Ha
32 - 2 - -0.26573 Ha
33 - 0 - 0.01731 Ha
34 - 0 - 0.08694 Ha
35 - 0 - 0.10799 Ha
36 - 0 - 0.12049 Ha
37 - 0 - 0.12448 Ha
38 - 0 - 0.13079 Ha
39 - 0 - 0.14172 Ha
40 - 0 - 0.1614 Ha
41 - 0 - 0.16914 Ha
42 - 0 - 0.17261 Ha
43 - 0 - 0.18336 Ha
44 - 0 - 0.18985 Ha
45 - 0 - 0.19306 Ha
46 - 0 - 0.20548 Ha
47 - 0 - 0.22356 Ha
48 - 0 - 0.2422 Ha
49 - 0 - 0.25327 Ha
50 - 0 - 0.27077 Ha
51 - 0 - 0.30314 Ha
52 - 0 - 0.36703 Ha
53 - 0 - 0.49619 Ha
54 - 0 - 0.51795 Ha
55 - 0 - 0.52709 Ha
56 - 0 - 0.5319 Ha
57 - 0 - 0.54466 Ha
58 - 0 - 0.56519 Ha
59 - 0 - 0.57194 Ha
60 - 0 - 0.57626 Ha
61 - 0 - 0.59887 Ha
62 - 0 - 0.61709 Ha
63 - 0 - 0.6383 Ha
64 - 0 - 0.66149 Ha
65 - 0 - 0.69046 Ha
66 - 0 - 0.69106 Ha
67 - 0 - 0.6962 Ha
68 - 0 - 0.7687 Ha
69 - 0 - 0.79459 Ha
70 - 0 - 0.80201 Ha
71 - 0 - 0.84032 Ha
72 - 0 - 0.84483 Ha
73 - 0 - 0.85196 Ha
74 - 0 - 0.86033 Ha
75 - 0 - 0.89191 Ha
76 - 0 - 0.89962 Ha
77 - 0 - 0.90597 Ha
78 - 0 - 0.91309 Ha
79 - 0 - 0.92243 Ha
80 - 0 - 0.9358 Ha
81 - 0 - 0.94597 Ha
82 - 0 - 0.96563 Ha
83 - 0 - 0.9746 Ha
84 - 0 - 0.98856 Ha
85 - 0 - 1.00037 Ha
86 - 0 - 1.03718 Ha
87 - 0 - 1.10046 Ha
88 - 0 - 1.14737 Ha
89 - 0 - 1.18624 Ha
90 - 0 - 1.23432 Ha
91 - 0 - 1.33237 Ha
92 - 0 - 1.36964 Ha
93 - 0 - 1.38674 Ha
94 - 0 - 1.40526 Ha
95 - 0 - 1.45701 Ha
96 - 0 - 1.4798 Ha
97 - 0 - 1.49822 Ha
98 - 0 - 1.55076 Ha
99 - 0 - 1.62031 Ha
100 - 0 - 1.68639 Ha
101 - 0 - 1.70142 Ha
102 - 0 - 1.76833 Ha
103 - 0 - 1.77025 Ha
104 - 0 - 1.80658 Ha
105 - 0 - 1.82058 Ha
106 - 0 - 1.85648 Ha
107 - 0 - 1.90439 Ha
108 - 0 - 1.90539 Ha
109 - 0 - 1.93521 Ha
110 - 0 - 1.94389 Ha
111 - 0 - 1.97303 Ha
112 - 0 - 2.00853 Ha
113 - 0 - 2.01205 Ha
114 - 0 - 2.0159 Ha
115 - 0 - 2.04357 Ha
116 - 0 - 2.12049 Ha
117 - 0 - 2.16469 Ha
118 - 0 - 2.17065 Ha
119 - 0 - 2.19902 Ha
120 - 0 - 2.26502 Ha
121 - 0 - 2.27525 Ha
122 - 0 - 2.29189 Ha
123 - 0 - 2.37589 Ha
124 - 0 - 2.38076 Ha
125 - 0 - 2.40387 Ha
126 - 0 - 2.41166 Ha
127 - 0 - 2.48087 Ha
128 - 0 - 2.56103 Ha
129 - 0 - 2.6237 Ha
130 - 0 - 2.68173 Ha
131 - 0 - 2.68356 Ha
132 - 0 - 2.72692 Ha
133 - 0 - 2.7893 Ha
134 - 0 - 2.95687 Ha
135 - 0 - 3.03557 Ha
136 - 0 - 3.13997 Ha
137 - 0 - 3.99696 Ha
138 - 0 - 4.0932 Ha
139 - 0 - 4.13585 Ha
140 - 0 - 4.17394 Ha
141 - 0 - 4.26266 Ha
142 - 0 - 4.37195 Ha
143 - 0 - 4.45597 Ha
144 - 0 - 4.53275 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.59816  
2 C 0.82818  
3 O -0.56581  
4 C -0.11151  
5 C -0.67757  
6 C -0.46073  
7 C -0.48321  
8 C -0.77881  
9 H 0.25734  
10 H 0.25732  
11 H 0.25732  
12 H 0.22410  
13 H 0.22410  
14 H 0.23718  
15 H 0.23718  
16 H 0.23102  
17 H 0.23102  
18 H 0.23567  
19 H 0.22770  
20 H 0.22770  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 O1 Cor(1s) 1.999997875 - -19.129697953 Hartree
2 O1 Val(2s) 1.704791359 - -0.659343928 Hartree
3 O1 Ryd(3s) 0.000514319 - 1.886610745 Hartree
4 O1 Ryd(4s) 0.000054526 - 3.566345299 Hartree
5 O1 Val(2p) 1.792867874 - -0.252418465 Hartree
6 O1 Ryd(3p) 0.001476975 - 1.210626991 Hartree
7 O1 Val(2p) 1.645294612 - -0.268737128 Hartree
8 O1 Ryd(3p) 0.000450158 - 1.301489843 Hartree
9 O1 Val(2p) 1.437974975 - -0.235933876 Hartree
10 O1 Ryd(3p) 0.000550549 - 1.031065482 Hartree
11 O1 Ryd(3d) 0.004290958 - 2.328735789 Hartree
12 O1 Ryd(3d) 0.000889503 - 1.865119879 Hartree
13 O1 Ryd(3d) 0.003348214 - 1.970144147 Hartree
14 O1 Ryd(3d) 0.004259303 - 2.237068128 Hartree
15 O1 Ryd(3d) 0.001396717 - 2.067876525 Hartree
16 C2 Cor(1s) 1.999996095 - -10.311346990 Hartree
17 C2 Val(2s) 0.786582673 - -0.102347126 Hartree
18 C2 Ryd(3s) 0.003315173 - 1.490239605 Hartree
19 C2 Ryd(4s) 0.000337350 - 3.248977821 Hartree
20 C2 Val(2p) 0.723341503 - 0.037359822 Hartree
21 C2 Ryd(3p) 0.011287109 - 0.737802085 Hartree
22 C2 Val(2p) 0.851303869 - 0.038002246 Hartree
23 C2 Ryd(3p) 0.015934556 - 0.856773581 Hartree
24 C2 Val(2p) 0.767009147 - -0.120031369 Hartree
25 C2 Ryd(3p) 0.001777851 - 0.585641094 Hartree
26 C2 Ryd(3d) 0.002646163 - 2.554861097 Hartree
27 C2 Ryd(3d) 0.001939193 - 2.021410224 Hartree
28 C2 Ryd(3d) 0.001810022 - 2.074335966 Hartree
29 C2 Ryd(3d) 0.004103910 - 2.495159640 Hartree
30 C2 Ryd(3d) 0.000433400 - 2.306460722 Hartree
31 O3 Cor(1s) 1.999998014 - -19.184635749 Hartree
32 O3 Val(2s) 1.627638235 - -0.718082432 Hartree
33 O3 Ryd(3s) 0.001480562 - 1.849520685 Hartree
34 O3 Ryd(4s) 0.000082357 - 3.796402370 Hartree
35 O3 Val(2p) 1.467413350 - -0.301048222 Hartree
36 O3 Ryd(3p) 0.000942891 - 1.416289609 Hartree
37 O3 Val(2p) 1.664125405 - -0.314118863 Hartree
38 O3 Ryd(3p) 0.001411068 - 1.300069666 Hartree
39 O3 Val(2p) 1.793094245 - -0.312497256 Hartree
40 O3 Ryd(3p) 0.001752875 - 1.097024674 Hartree
41 O3 Ryd(3d) 0.001905253 - 2.313034516 Hartree
42 O3 Ryd(3d) 0.000982902 - 1.944984407 Hartree
43 O3 Ryd(3d) 0.001239936 - 1.909138654 Hartree
44 O3 Ryd(3d) 0.002361206 - 2.385773158 Hartree
45 O3 Ryd(3d) 0.001378356 - 2.141267085 Hartree
46 C4 Cor(1s) 1.999994140 - -10.238041589 Hartree
47 C4 Val(2s) 1.037062815 - -0.186877495 Hartree
48 C4 Ryd(3s) 0.002377519 - 1.283497459 Hartree
49 C4 Ryd(4s) 0.000053812 - 4.300501208 Hartree
50 C4 Val(2p) 0.947144815 - -0.053055860 Hartree
51 C4 Ryd(3p) 0.004025550 - 0.777996268 Hartree
52 C4 Val(2p) 0.867646115 - -0.054691423 Hartree
53 C4 Ryd(3p) 0.002927177 - 0.645215854 Hartree
54 C4 Val(2p) 1.242235206 - -0.095379158 Hartree
55 C4 Ryd(3p) 0.001762902 - 0.765082717 Hartree
56 C4 Ryd(3d) 0.001545459 - 2.190866542 Hartree
57 C4 Ryd(3d) 0.000669538 - 1.908887517 Hartree
58 C4 Ryd(3d) 0.001987567 - 2.140407609 Hartree
59 C4 Ryd(3d) 0.001006542 - 2.183919714 Hartree
60 C4 Ryd(3d) 0.001074938 - 2.152099015 Hartree
61 C5 Cor(1s) 1.999994533 - -10.178628024 Hartree
62 C5 Val(2s) 1.108080832 - -0.185826150 Hartree
63 C5 Ryd(3s) 0.000291926 - 1.268437191 Hartree
64 C5 Ryd(4s) 0.000027280 - 4.250695710 Hartree
65 C5 Val(2p) 1.089648460 - -0.053735866 Hartree
66 C5 Ryd(3p) 0.000944496 - 0.578672480 Hartree
67 C5 Val(2p) 1.231899735 - -0.078245567 Hartree
68 C5 Ryd(3p) 0.001732369 - 0.679728647 Hartree
69 C5 Val(2p) 1.239696239 - -0.080005678 Hartree
70 C5 Ryd(3p) 0.001112429 - 0.648100244 Hartree
71 C5 Ryd(3d) 0.001038251 - 2.082332980 Hartree
72 C5 Ryd(3d) 0.000328784 - 1.873499852 Hartree
73 C5 Ryd(3d) 0.001337104 - 2.118785098 Hartree
74 C5 Ryd(3d) 0.000528112 - 2.045771572 Hartree
75 C5 Ryd(3d) 0.000912343 - 2.081624387 Hartree
76 C6 Cor(1s) 1.999994333 - -10.188996965 Hartree
77 C6 Val(2s) 1.042512346 - -0.166538053 Hartree
78 C6 Ryd(3s) 0.000741808 - 1.373901667 Hartree
79 C6 Ryd(4s) 0.000041290 - 4.320772714 Hartree
80 C6 Val(2p) 1.043459425 - -0.048305158 Hartree
81 C6 Ryd(3p) 0.001604244 - 0.701765705 Hartree
82 C6 Val(2p) 1.125705724 - -0.061309375 Hartree
83 C6 Ryd(3p) 0.000919405 - 0.615561198 Hartree
84 C6 Val(2p) 1.239016554 - -0.081712775 Hartree
85 C6 Ryd(3p) 0.002662143 - 0.803030309 Hartree
86 C6 Ryd(3d) 0.000734761 - 2.162728498 Hartree
87 C6 Ryd(3d) 0.000389721 - 1.899721218 Hartree
88 C6 Ryd(3d) 0.001573412 - 2.159269557 Hartree
89 C6 Ryd(3d) 0.000604569 - 2.094387132 Hartree
90 C6 Ryd(3d) 0.000772404 - 2.103070613 Hartree
91 C7 Cor(1s) 1.999994371 - -10.187412124 Hartree
92 C7 Val(2s) 1.048182530 - -0.168104661 Hartree
93 C7 Ryd(3s) 0.000942194 - 1.389363000 Hartree
94 C7 Ryd(4s) 0.000044752 - 4.319415507 Hartree
95 C7 Val(2p) 1.037224345 - -0.051877349 Hartree
96 C7 Ryd(3p) 0.002418180 - 0.704796581 Hartree
97 C7 Val(2p) 1.138354918 - -0.064578272 Hartree
98 C7 Ryd(3p) 0.001866798 - 0.654970211 Hartree
99 C7 Val(2p) 1.246971298 - -0.085642536 Hartree
100 C7 Ryd(3p) 0.003160484 - 0.834072060 Hartree
101 C7 Ryd(3d) 0.000575423 - 2.162679075 Hartree
102 C7 Ryd(3d) 0.000297453 - 1.899180998 Hartree
103 C7 Ryd(3d) 0.001613065 - 2.163230172 Hartree
104 C7 Ryd(3d) 0.000745705 - 2.097320242 Hartree
105 C7 Ryd(3d) 0.000818224 - 2.116328009 Hartree
106 C8 Cor(1s) 1.999994298 - -10.193562160 Hartree
107 C8 Val(2s) 1.143083189 - -0.213642433 Hartree
108 C8 Ryd(3s) 0.000292545 - 1.343535588 Hartree
109 C8 Ryd(4s) 0.000027285 - 4.208643431 Hartree
110 C8 Val(2p) 1.230111034 - -0.094699768 Hartree
111 C8 Ryd(3p) 0.001828975 - 0.648555926 Hartree
112 C8 Val(2p) 1.143642356 - -0.088652103 Hartree
113 C8 Ryd(3p) 0.000834428 - 0.566713637 Hartree
114 C8 Val(2p) 1.254555130 - -0.102516048 Hartree
115 C8 Ryd(3p) 0.000234639 - 0.623389231 Hartree
116 C8 Ryd(3d) 0.000850412 - 2.068997984 Hartree
117 C8 Ryd(3d) 0.000527313 - 1.827309656 Hartree
118 C8 Ryd(3d) 0.000969635 - 2.080828307 Hartree
119 C8 Ryd(3d) 0.000909509 - 2.143611526 Hartree
120 C8 Ryd(3d) 0.000953100 - 2.095385642 Hartree
121 H9 Val(1s) 0.741724831 - 0.104345531 Hartree
122 H9 Ryd(2s) 0.000933817 - 0.646201711 Hartree
123 H10 Val(1s) 0.741872816 - 0.088660570 Hartree
124 H10 Ryd(2s) 0.000807649 - 0.644328381 Hartree
125 H11 Val(1s) 0.741872816 - 0.088660570 Hartree
126 H11 Ryd(2s) 0.000807649 - 0.644328381 Hartree
127 H12 Val(1s) 0.773879375 - 0.092889626 Hartree
128 H12 Ryd(2s) 0.002024854 - 0.657868348 Hartree
129 H13 Val(1s) 0.773879375 - 0.092889626 Hartree
130 H13 Ryd(2s) 0.002024854 - 0.657868348 Hartree
131 H14 Val(1s) 0.760909419 - 0.099524601 Hartree
132 H14 Ryd(2s) 0.001911877 - 0.670859725 Hartree
133 H15 Val(1s) 0.760909419 - 0.099524601 Hartree
134 H15 Ryd(2s) 0.001911877 - 0.670859725 Hartree
135 H16 Val(1s) 0.767364878 - 0.098499460 Hartree
136 H16 Ryd(2s) 0.001619237 - 0.668867924 Hartree
137 H17 Val(1s) 0.767364878 - 0.098499460 Hartree
138 H17 Ryd(2s) 0.001619237 - 0.668867924 Hartree
139 H18 Val(1s) 0.763571930 - 0.103377541 Hartree
140 H18 Ryd(2s) 0.000758213 - 0.653404877 Hartree
141 H19 Val(1s) 0.771277210 - 0.097886776 Hartree
142 H19 Ryd(2s) 0.001025639 - 0.666620795 Hartree
143 H20 Val(1s) 0.771277210 - 0.097886776 Hartree
144 H20 Ryd(2s) 0.001025639 - 0.666620795 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)O1 s(100.00%) 1.999997875 - -19.129697953 Hartree
2 CR(1)C2 s(100.00%) 1.999996095 - -10.311346990 Hartree
3 CR(1)O3 s(100.00%) 1.999998014 - -19.184635749 Hartree
4 CR(1)C4 s(100.00%) 1.999994140 - -10.238041589 Hartree
5 CR(1)C5 s(100.00%) 1.999994533 - -10.178628024 Hartree
6 CR(1)C6 s(100.00%) 1.999994333 - -10.188996965 Hartree
7 CR(1)C7 s(100.00%) 1.999994371 - -10.187412124 Hartree
8 CR(1)C8 s(100.00%) 1.999994298 - -10.193562160 Hartree
9 LP(1)O1 s(58.24%)p0.72(41.71%)d0.00(0.05%) 1.976391965 - -0.539885154 Hartree
10 LP(2)O1 s(0.00%)p1.00(99.78%)d0.00(0.22%) 1.849449842 - -0.248454486 Hartree
11 LP(1)O3 s(39.39%)p1.54(60.54%)d0.00(0.08%) 1.964948779 - -0.491620718 Hartree
12 LP(2)O3 s(0.00%)p1.00(99.89%)d0.00(0.11%) 1.795116534 - -0.313465825 Hartree
13 BD(1)O1(C2) 1s(41.73%)p1.39(57.91%)d0.01(0.36%) 1.327744618 - -0.389529139 Hartree
14 BD(1)C2(O1) 2s(34.13%)p1.93(65.71%)d0.00(0.16%) 0.691208234 - 0.095370046 Hartree
15 BD(2)O1(C2) 1s(0.00%)p1.00(99.70%)d0.00(0.30%) 1.442193259 - -0.236493119 Hartree
16 BD(2)C2(O1) 2s(0.00%)p1.00(99.73%)d0.00(0.27%) 0.767515836 - -0.116488696 Hartree
17 BD(1)C2(O3) 2s(27.29%)p2.65(72.46%)d0.01(0.25%) 0.682064041 - 0.008095234 Hartree
18 BD(1)O3(C2) 3s(32.28%)p2.09(67.57%)d0.00(0.15%) 1.415679287 - -0.430375128 Hartree
19 BD(1)C2(C8) 2s(38.57%)p1.59(61.37%)d0.00(0.06%) 0.993183292 - -0.089862225 Hartree
20 BD(1)C8(C2) 8s(26.50%)p2.77(73.43%)d0.00(0.07%) 1.045923340 - -0.096399594 Hartree
21 BD(1)O3(C4) 3s(28.29%)p2.53(71.59%)d0.00(0.12%) 1.383946341 - -0.408754763 Hartree
22 BD(1)C4(O3) 4s(18.44%)p4.41(81.34%)d0.01(0.22%) 0.632049855 - -0.036986018 Hartree
23 BD(1)C4(C7) 4s(30.01%)p2.33(69.93%)d0.00(0.06%) 0.998645065 - -0.067651098 Hartree
24 BD(1)C7(C4) 7s(26.92%)p2.71(73.02%)d0.00(0.06%) 1.000913672 - -0.065038939 Hartree
25 BD(1)C4(H12) 4s(25.84%)p2.87(74.06%)d0.00(0.09%) 1.234859356 - -0.129603820 Hartree
26 BD(1)H12(C4) 12s(100.00%) 0.773860559 - 0.095746494 Hartree
27 BD(1)C4(H13) 4s(25.84%)p2.87(74.06%)d0.00(0.09%) 1.234859356 - -0.129603820 Hartree
28 BD(1)H13(C4) 13s(100.00%) 0.773860559 - 0.095746494 Hartree
29 BD(1)C5(C6) 5s(28.65%)p2.49(71.30%)d0.00(0.05%) 0.987078669 - -0.056311281 Hartree
30 BD(1)C6(C5) 6s(27.44%)p2.64(72.51%)d0.00(0.05%) 1.008481728 - -0.062508527 Hartree
31 BD(1)C5(H18) 5s(23.96%)p3.17(75.95%)d0.00(0.09%) 1.231525621 - -0.107215751 Hartree
32 BD(1)H18(C5) 18s(100.00%) 0.763571846 - 0.103571801 Hartree
33 BD(1)C5(H19) 5s(23.69%)p3.22(76.22%)d0.00(0.09%) 1.227706335 - -0.108471801 Hartree
34 BD(1)H19(C5) 19s(100.00%) 0.771276045 - 0.098604707 Hartree
35 BD(1)C5(H20) 5s(23.69%)p3.22(76.22%)d0.00(0.09%) 1.227706335 - -0.108471801 Hartree
36 BD(1)H20(C5) 20s(100.00%) 0.771276045 - 0.098604707 Hartree
37 BD(1)C6(C7) 6s(27.23%)p2.67(72.72%)d0.00(0.05%) 0.988613366 - -0.059780927 Hartree
38 BD(1)C7(C6) 7s(27.61%)p2.62(72.34%)d0.00(0.05%) 1.004913209 - -0.061332269 Hartree
39 BD(1)C6(H16) 6s(22.68%)p3.41(77.23%)d0.00(0.09%) 1.228857970 - -0.109371779 Hartree
40 BD(1)H16(C6) 16s(100.00%) 0.767359253 - 0.100084775 Hartree
41 BD(1)C6(H17) 6s(22.68%)p3.41(77.23%)d0.00(0.09%) 1.228857970 - -0.109371779 Hartree
42 BD(1)H17(C6) 17s(100.00%) 0.767359253 - 0.100084775 Hartree
43 BD(1)C7(H14) 7s(22.75%)p3.39(77.16%)d0.00(0.09%) 1.234565627 - -0.112866400 Hartree
44 BD(1)H14(C7) 14s(100.00%) 0.760901295 - 0.101437828 Hartree
45 BD(1)C7(H15) 7s(22.75%)p3.39(77.16%)d0.00(0.09%) 1.234565627 - -0.112866400 Hartree
46 BD(1)H15(C7) 15s(100.00%) 0.760901295 - 0.101437828 Hartree
47 BD(1)C8(H9) 8s(25.09%)p2.98(74.83%)d0.00(0.08%) 1.249482694 - -0.125361325 Hartree
48 BD(1)H9(C8) 9s(100.00%) 0.741724784 - 0.104494115 Hartree
49 BD(1)C8(H10) 8s(24.20%)p3.13(75.72%)d0.00(0.08%) 1.240143364 - -0.130158828 Hartree
50 BD(1)H10(C8) 10s(100.00%) 0.741872567 - 0.089000604 Hartree
51 BD(1)C8(H11) 8s(24.20%)p3.13(75.72%)d0.00(0.08%) 1.240143364 - -0.130158828 Hartree
52 BD(1)H11(C8) 11s(100.00%) 0.741872567 - 0.089000604 Hartree
53 RY(1)O1 s(4.66%)p20.33(94.80%)d0.11(0.53%) 0.001556790 - 1.263042006 Hartree
54 RY(2)O1 s(0.00%)p1.00(97.22%)d0.03(2.78%) 0.000560094 - 1.032997679 Hartree
55 RY(3)O1 s(7.27%)p10.42(75.79%)d2.33(16.94%) 0.000123366 - 1.439730410 Hartree
56 RY(4)O1 s(56.83%)p0.09(4.87%)d0.67(38.30%) 0.000079862 - 2.509624641 Hartree
57 RY(5)O1 s(58.19%)p0.16(9.03%)d0.56(32.78%) 0.000030199 - 2.432172825 Hartree
58 RY(6)O1 s(55.92%)p0.06(3.22%)d0.73(40.86%) 0.000016603 - 2.045496093 Hartree
59 RY(7)O1 s(0.00%)p1.00(1.02%)d96.75(98.98%) 0.000009811 - 1.830032874 Hartree
60 RY(8)O1 s(1.56%)p1.54(2.40%)d61.39(96.03%) 0.000003365 - 2.060036651 Hartree
61 RY(9)O1 s(0.00%)p1.00(2.05%)d47.67(97.95%) 0.000000077 - 2.003858198 Hartree
62 RY(10)O1 s(15.58%)p0.67(10.50%)d4.74(73.92%) 0.000000190 - 2.846019952 Hartree
63 RY(1)C2 s(5.28%)p17.75(93.78%)d0.18(0.94%) 0.020603131 - 0.737468045 Hartree
64 RY(2)C2 s(9.67%)p5.06(48.93%)d4.28(41.41%) 0.007688848 - 1.524818759 Hartree
65 RY(3)C2 s(0.00%)p1.00(2.34%)d41.73(97.66%) 0.003340006 - 2.115375553 Hartree
66 RY(4)C2 s(10.47%)p2.22(23.28%)d6.33(66.26%) 0.003013072 - 2.172686244 Hartree
67 RY(5)C2 s(0.00%)p1.00(72.94%)d0.37(27.06%) 0.001538133 - 0.943842727 Hartree
68 RY(6)C2 s(1.16%)p8.53(9.89%)d76.74(88.95%) 0.000969422 - 2.233964196 Hartree
69 RY(7)C2 s(83.18%)p0.16(13.69%)d0.04(3.12%) 0.000413417 - 3.448861876 Hartree
70 RY(8)C2 s(0.00%)p1.00(24.99%)d3.00(75.01%) 0.000142238 - 1.618626330 Hartree
71 RY(9)C2 s(83.20%)p0.13(10.41%)d0.08(6.39%) 0.000136913 - 1.279355091 Hartree
72 RY(10)C2 s(7.04%)p0.07(0.50%)d13.13(92.46%) 0.000005334 - 2.252532228 Hartree
73 RY(1)O3 s(44.34%)p1.10(48.93%)d0.15(6.73%) 0.002815299 - 1.189358432 Hartree
74 RY(2)O3 s(0.00%)p1.00(94.70%)d0.06(5.30%) 0.001850192 - 1.087587517 Hartree
75 RY(3)O3 s(10.85%)p6.58(71.37%)d1.64(17.78%) 0.000930717 - 1.890428615 Hartree
76 RY(4)O3 s(48.67%)p0.78(37.79%)d0.28(13.53%) 0.000349737 - 1.925330515 Hartree
77 RY(5)O3 s(0.00%)p1.00(0.57%)d99.99(99.43%) 0.000096559 - 1.955830056 Hartree
78 RY(6)O3 s(24.45%)p0.56(13.61%)d2.53(61.94%) 0.000038486 - 2.712479059 Hartree
79 RY(7)O3 s(13.63%)p0.62(8.43%)d5.72(77.94%) 0.000020403 - 2.440209388 Hartree
80 RY(8)O3 s(0.00%)p1.00(4.84%)d19.65(95.16%) 0.000006674 - 1.908698731 Hartree
81 RY(9)O3 s(42.14%)p0.08(3.49%)d1.29(54.37%) 0.000006315 - 2.685137854 Hartree
82 RY(10)O3 s(15.96%)p1.05(16.68%)d4.22(67.36%) 0.000003318 - 2.356914317 Hartree
83 RY(1)C4 s(8.72%)p10.17(88.63%)d0.30(2.65%) 0.004237042 - 0.879117280 Hartree
84 RY(2)C4 s(2.12%)p43.19(91.66%)d2.93(6.22%) 0.002059671 - 0.760128909 Hartree
85 RY(3)C4 s(0.00%)p1.00(73.31%)d0.36(26.69%) 0.002031622 - 1.251302359 Hartree
86 RY(4)C4 s(47.95%)p0.22(10.67%)d0.86(41.38%) 0.001407510 - 1.543219872 Hartree
87 RY(5)C4 s(0.00%)p1.00(8.97%)d10.15(91.03%) 0.000833811 - 1.778398845 Hartree
88 RY(6)C4 s(9.45%)p0.74(6.97%)d8.85(83.58%) 0.000309894 - 2.195038021 Hartree
89 RY(7)C4 s(36.77%)p0.01(0.41%)d1.71(62.82%) 0.000164051 - 1.939149413 Hartree
90 RY(8)C4 s(0.00%)p1.00(17.84%)d4.60(82.16%) 0.000041440 - 1.779497104 Hartree
91 RY(9)C4 s(25.67%)p0.02(0.47%)d2.88(73.86%) 0.000014013 - 2.621467431 Hartree
92 RY(10)C4 s(69.19%)p0.02(1.68%)d0.42(29.13%) 0.000007270 - 3.574995490 Hartree
93 RY(1)C5 s(1.28%)p67.69(86.80%)d9.29(11.92%) 0.001980588 - 0.920482348 Hartree
94 RY(2)C5 s(0.00%)p1.00(80.71%)d0.24(19.29%) 0.001343541 - 0.966438763 Hartree
95 RY(3)C5 s(69.74%)p0.22(15.69%)d0.21(14.57%) 0.000135956 - 1.680510351 Hartree
96 RY(4)C5 s(19.06%)p4.14(78.89%)d0.11(2.05%) 0.000086533 - 0.736391221 Hartree
97 RY(5)C5 s(0.00%)p1.00(5.73%)d16.46(94.27%) 0.000008888 - 1.782410214 Hartree
98 RY(6)C5 s(15.25%)p0.65(9.84%)d4.91(74.91%) 0.000003269 - 1.738906002 Hartree
99 RY(7)C5 s(66.62%)p0.07(4.83%)d0.43(28.54%) 0.000001107 - 3.231427726 Hartree
100 RY(8)C5 s(2.73%)p0.81(2.22%)d34.81(95.05%) 0.000000464 - 2.158089570 Hartree
101 RY(9)C5 s(0.00%)p1.00(13.68%)d6.31(86.32%) 0.000000910 - 1.886603908 Hartree
102 RY(10)C5 s(25.31%)p0.08(1.92%)d2.88(72.78%) 0.000000145 - 2.509045431 Hartree
103 RY(1)C6 s(0.00%)p1.00(87.09%)d0.15(12.91%) 0.002773575 - 1.072821180 Hartree
104 RY(2)C6 s(9.22%)p8.77(80.89%)d1.07(9.89%) 0.001956184 - 0.940789082 Hartree
105 RY(3)C6 s(6.24%)p10.93(68.22%)d4.09(25.54%) 0.000765080 - 1.089550127 Hartree
106 RY(4)C6 s(0.00%)p1.00(0.05%)d99.99(99.95%) 0.000198931 - 1.863129677 Hartree
107 RY(5)C6 s(29.51%)p0.29(8.63%)d2.10(61.86%) 0.000157149 - 2.276123787 Hartree
108 RY(6)C6 s(9.35%)p1.91(17.84%)d7.79(72.81%) 0.000040590 - 2.042622160 Hartree
109 RY(7)C6 s(62.51%)p0.37(22.91%)d0.23(14.58%) 0.000027244 - 1.291943531 Hartree
110 RY(8)C6 s(70.28%)p0.02(1.46%)d0.40(28.26%) 0.000004128 - 3.433365553 Hartree
111 RY(9)C6 s(0.00%)p1.00(12.98%)d6.70(87.02%) 0.000002660 - 1.921459506 Hartree
112 RY(10)C6 s(12.86%)p0.02(0.23%)d6.76(86.91%) 0.000001232 - 2.285571657 Hartree
113 RY(1)C7 s(0.00%)p1.00(88.32%)d0.13(11.68%) 0.003146690 - 1.083261257 Hartree
114 RY(2)C7 s(0.46%)p99.99(97.47%)d4.55(2.08%) 0.002595116 - 0.756530576 Hartree
115 RY(3)C7 s(15.45%)p4.76(73.49%)d0.72(11.05%) 0.001866075 - 0.951776313 Hartree
116 RY(4)C7 s(81.60%)p0.12(9.68%)d0.11(8.71%) 0.000225202 - 1.512015174 Hartree
117 RY(5)C7 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000189616 - 1.870407379 Hartree
118 RY(6)C7 s(12.43%)p1.05(13.03%)d6.00(74.54%) 0.000152211 - 2.101470775 Hartree
119 RY(7)C7 s(7.15%)p0.44(3.18%)d12.54(89.67%) 0.000066970 - 2.272369171 Hartree
120 RY(8)C7 s(66.92%)p0.05(3.19%)d0.45(29.88%) 0.000008623 - 3.473884539 Hartree
121 RY(9)C7 s(0.00%)p1.00(11.73%)d7.52(88.27%) 0.000005533 - 1.938451168 Hartree
122 RY(10)C7 s(15.95%)p0.01(0.16%)d5.26(83.90%) 0.000001197 - 2.363090691 Hartree
123 RY(1)C8 s(0.79%)p99.99(97.78%)d1.82(1.43%) 0.001929328 - 0.705000274 Hartree
124 RY(2)C8 s(34.98%)p1.25(43.88%)d0.60(21.13%) 0.000553980 - 1.164319724 Hartree
125 RY(3)C8 s(0.00%)p1.00(53.89%)d0.86(46.11%) 0.000366510 - 1.275695222 Hartree
126 RY(4)C8 s(33.88%)p0.23(7.63%)d1.73(58.49%) 0.000153484 - 1.821517163 Hartree
127 RY(5)C8 s(16.74%)p2.54(42.57%)d2.43(40.69%) 0.000064368 - 1.624522423 Hartree
128 RY(6)C8 s(0.00%)p1.00(17.19%)d4.82(82.81%) 0.000031925 - 1.768356438 Hartree
129 RY(7)C8 s(43.19%)p0.02(0.68%)d1.30(56.12%) 0.000018280 - 3.001553445 Hartree
130 RY(8)C8 s(57.81%)p0.13(7.26%)d0.60(34.93%) 0.000006629 - 2.401675872 Hartree
131 RY(9)C8 s(0.00%)p1.00(29.03%)d2.44(70.97%) 0.000001570 - 1.482796910 Hartree
132 RY(10)C8 s(12.61%)p0.03(0.39%)d6.90(87.00%) 0.000000713 - 2.344101680 Hartree
133 RY(1)H9 s(100.00%) 0.000933864 - 0.646053127 Hartree
134 RY(1)H10 s(100.00%) 0.000807898 - 0.643988347 Hartree
135 RY(1)H11 s(100.00%) 0.000807898 - 0.643988347 Hartree
136 RY(1)H12 s(100.00%) 0.002043669 - 0.655011480 Hartree
137 RY(1)H13 s(100.00%) 0.002043669 - 0.655011480 Hartree
138 RY(1)H14 s(100.00%) 0.001920001 - 0.668946499 Hartree
139 RY(1)H15 s(100.00%) 0.001920001 - 0.668946499 Hartree
140 RY(1)H16 s(100.00%) 0.001624862 - 0.667282609 Hartree
141 RY(1)H17 s(100.00%) 0.001624862 - 0.667282609 Hartree
142 RY(1)H18 s(100.00%) 0.000758297 - 0.653210618 Hartree
143 RY(1)H19 s(100.00%) 0.001026804 - 0.665902864 Hartree
144 RY(1)H20 s(100.00%) 0.001026804 - 0.665902864 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)O1 1 1.999997875 - -19.129697953 Hartree
2 CR(1)C2 2 1.999996095 - -10.311346990 Hartree
3 CR(1)O3 3 1.999998014 - -19.184635749 Hartree
4 CR(1)C4 4 1.999994140 - -10.238041589 Hartree
5 CR(1)C5 5 1.999994533 - -10.178628024 Hartree
6 CR(1)C6 6 1.999994333 - -10.188996965 Hartree
7 CR(1)C7 7 1.999994371 - -10.187412124 Hartree
8 CR(1)C8 8 1.999994298 - -10.193562160 Hartree
9 LP(1)O1 9 1.976391965 - -0.539885154 Hartree
10 LP(2)O1 10 1.849449842 - -0.248454486 Hartree
11 LP(1)O3 11 1.964948779 - -0.491620718 Hartree
12 LP(2)O3 12 1.795116534 - -0.313465825 Hartree
13 BD(1)O1-C2 13, 14 1.997600414 - -0.910822090 Hartree
14 BD(2)O1-C2 15, 16 1.990640386 - -0.371898262 Hartree
15 BD(1)C2-O3 17, 18 1.992889079 - -0.803350068 Hartree
16 BD(1)C2-C8 19, 20 1.985376747 - -0.573367905 Hartree
17 BD(1)O3-C4 21, 22 1.988215403 - -0.713170946 Hartree
18 BD(1)C4-C7 23, 24 1.986136784 - -0.534200392 Hartree
19 BD(1)C4-H12 25, 26 1.987749430 - -0.485667197 Hartree
20 BD(1)C4-H13 27, 28 1.987749430 - -0.485667197 Hartree
21 BD(1)C5-C6 29, 30 1.989874069 - -0.511240368 Hartree
22 BD(1)C5-H18 31, 32 1.990339478 - -0.462558316 Hartree
23 BD(1)C5-H19 33, 34 1.991211256 - -0.462373296 Hartree
24 BD(1)C5-H20 35, 36 1.991211256 - -0.462373296 Hartree
25 BD(1)C6-C7 37, 38 1.981172251 - -0.511126689 Hartree
26 BD(1)C6-H16 39, 40 1.981920231 - -0.459433986 Hartree
27 BD(1)C6-H17 41, 42 1.981920231 - -0.459433986 Hartree
28 BD(1)C7-H14 43, 44 1.980487714 - -0.460723960 Hartree
29 BD(1)C7-H15 45, 46 1.980487714 - -0.460723960 Hartree
30 BD(1)C8-H9 47, 48 1.987281031 - -0.479989095 Hartree
31 BD(1)C8-H10 49, 50 1.976571724 - -0.482592909 Hartree
32 BD(1)C8-H11 51, 52 1.976571724 - -0.482592909 Hartree
33 BD*(1)O1-C2 0.021352438 - 0.616662996 Hartree
34 BD*(2)O1-C2 0.219068709 β 0.018916447 Hartree
35 BD*(1)C2-O3 0.104854249 β 0.381070174 Hartree
36 BD*(1)C2-C8 0.053729885 β 0.387106086 Hartree
37 BD*(1)O3-C4 0.027780794 β 0.267430166 Hartree
38 BD*(1)C4-C7 0.013421952 β 0.401510354 Hartree
39 BD*(1)C4-H12 0.020970485 β 0.451809871 Hartree
40 BD*(1)C4-H13 0.020970485 β 0.451809871 Hartree
41 BD*(1)C5-C6 0.005686328 β 0.392420559 Hartree
42 BD*(1)C5-H18 0.004757989 β 0.458914365 Hartree
43 BD*(1)C5-H19 0.007771123 β 0.452506202 Hartree
44 BD*(1)C5-H20 0.007771123 β 0.452506202 Hartree
45 BD*(1)C6-C7 0.012354324 β 0.390013493 Hartree
46 BD*(1)C6-H16 0.014296991 β 0.450146982 Hartree
47 BD*(1)C6-H17 0.014296991 β 0.450146982 Hartree
48 BD*(1)C7-H14 0.014979209 β 0.449295389 Hartree
49 BD*(1)C7-H15 0.014979209 β 0.449295389 Hartree
50 BD*(1)C8-H9 0.003926447 β 0.459121885 Hartree
51 BD*(1)C8-H10 0.005444208 β 0.441434685 Hartree
52 BD*(1)C8-H11 0.005444208 β 0.441434685 Hartree
53 RY(1)O1 53 0.001556790 β 1.263042006 Hartree
54 RY(2)O1 54 0.000560094 β 1.032997679 Hartree
55 RY(3)O1 55 0.000123366 β 1.439730410 Hartree
56 RY(4)O1 56 0.000079862 β 2.509624641 Hartree
57 RY(5)O1 57 0.000030199 β 2.432172825 Hartree
58 RY(6)O1 58 0.000016603 β 2.045496093 Hartree
59 RY(7)O1 59 0.000009811 β 1.830032874 Hartree
60 RY(8)O1 60 0.000003365 β 2.060036651 Hartree
61 RY(9)O1 61 0.000000077 β 2.003858198 Hartree
62 RY(10)O1 62 0.000000190 β 2.846019952 Hartree
63 RY(1)C2 63 0.020603131 β 0.737468045 Hartree
64 RY(2)C2 64 0.007688848 β 1.524818759 Hartree
65 RY(3)C2 65 0.003340006 β 2.115375553 Hartree
66 RY(4)C2 66 0.003013072 β 2.172686244 Hartree
67 RY(5)C2 67 0.001538133 β 0.943842727 Hartree
68 RY(6)C2 68 0.000969422 β 2.233964196 Hartree
69 RY(7)C2 69 0.000413417 β 3.448861876 Hartree
70 RY(8)C2 70 0.000142238 β 1.618626330 Hartree
71 RY(9)C2 71 0.000136913 β 1.279355091 Hartree
72 RY(10)C2 72 0.000005334 β 2.252532228 Hartree
73 RY(1)O3 73 0.002815299 β 1.189358432 Hartree
74 RY(2)O3 74 0.001850192 β 1.087587517 Hartree
75 RY(3)O3 75 0.000930717 β 1.890428615 Hartree
76 RY(4)O3 76 0.000349737 β 1.925330515 Hartree
77 RY(5)O3 77 0.000096559 β 1.955830056 Hartree
78 RY(6)O3 78 0.000038486 β 2.712479059 Hartree
79 RY(7)O3 79 0.000020403 β 2.440209388 Hartree
80 RY(8)O3 80 0.000006674 β 1.908698731 Hartree
81 RY(9)O3 81 0.000006315 β 2.685137854 Hartree
82 RY(10)O3 82 0.000003318 β 2.356914317 Hartree
83 RY(1)C4 83 0.004237042 β 0.879117280 Hartree
84 RY(2)C4 84 0.002059671 β 0.760128909 Hartree
85 RY(3)C4 85 0.002031622 β 1.251302359 Hartree
86 RY(4)C4 86 0.001407510 β 1.543219872 Hartree
87 RY(5)C4 87 0.000833811 β 1.778398845 Hartree
88 RY(6)C4 88 0.000309894 β 2.195038021 Hartree
89 RY(7)C4 89 0.000164051 β 1.939149413 Hartree
90 RY(8)C4 90 0.000041440 β 1.779497104 Hartree
91 RY(9)C4 91 0.000014013 β 2.621467431 Hartree
92 RY(10)C4 92 0.000007270 β 3.574995490 Hartree
93 RY(1)C5 93 0.001980588 β 0.920482348 Hartree
94 RY(2)C5 94 0.001343541 β 0.966438763 Hartree
95 RY(3)C5 95 0.000135956 β 1.680510351 Hartree
96 RY(4)C5 96 0.000086533 β 0.736391221 Hartree
97 RY(5)C5 97 0.000008888 β 1.782410214 Hartree
98 RY(6)C5 98 0.000003269 β 1.738906002 Hartree
99 RY(7)C5 99 0.000001107 β 3.231427726 Hartree
100 RY(8)C5 100 0.000000464 β 2.158089570 Hartree
101 RY(9)C5 101 0.000000910 β 1.886603908 Hartree
102 RY(10)C5 102 0.000000145 β 2.509045431 Hartree
103 RY(1)C6 103 0.002773575 β 1.072821180 Hartree
104 RY(2)C6 104 0.001956184 β 0.940789082 Hartree
105 RY(3)C6 105 0.000765080 β 1.089550127 Hartree
106 RY(4)C6 106 0.000198931 β 1.863129677 Hartree
107 RY(5)C6 107 0.000157149 β 2.276123787 Hartree
108 RY(6)C6 108 0.000040590 β 2.042622160 Hartree
109 RY(7)C6 109 0.000027244 β 1.291943531 Hartree
110 RY(8)C6 110 0.000004128 β 3.433365553 Hartree
111 RY(9)C6 111 0.000002660 β 1.921459506 Hartree
112 RY(10)C6 112 0.000001232 β 2.285571657 Hartree
113 RY(1)C7 113 0.003146690 β 1.083261257 Hartree
114 RY(2)C7 114 0.002595116 β 0.756530576 Hartree
115 RY(3)C7 115 0.001866075 β 0.951776313 Hartree
116 RY(4)C7 116 0.000225202 β 1.512015174 Hartree
117 RY(5)C7 117 0.000189616 β 1.870407379 Hartree
118 RY(6)C7 118 0.000152211 β 2.101470775 Hartree
119 RY(7)C7 119 0.000066970 β 2.272369171 Hartree
120 RY(8)C7 120 0.000008623 β 3.473884539 Hartree
121 RY(9)C7 121 0.000005533 β 1.938451168 Hartree
122 RY(10)C7 122 0.000001197 β 2.363090691 Hartree
123 RY(1)C8 123 0.001929328 β 0.705000274 Hartree
124 RY(2)C8 124 0.000553980 β 1.164319724 Hartree
125 RY(3)C8 125 0.000366510 β 1.275695222 Hartree
126 RY(4)C8 126 0.000153484 β 1.821517163 Hartree
127 RY(5)C8 127 0.000064368 β 1.624522423 Hartree
128 RY(6)C8 128 0.000031925 β 1.768356438 Hartree
129 RY(7)C8 129 0.000018280 β 3.001553445 Hartree
130 RY(8)C8 130 0.000006629 β 2.401675872 Hartree
131 RY(9)C8 131 0.000001570 β 1.482796910 Hartree
132 RY(10)C8 132 0.000000713 β 2.344101680 Hartree
133 RY(1)H9 133 0.000933864 β 0.646053127 Hartree
134 RY(1)H10 134 0.000807898 β 0.643988347 Hartree
135 RY(1)H11 135 0.000807898 β 0.643988347 Hartree
136 RY(1)H12 136 0.002043669 β 0.655011480 Hartree
137 RY(1)H13 137 0.002043669 β 0.655011480 Hartree
138 RY(1)H14 138 0.001920001 β 0.668946499 Hartree
139 RY(1)H15 139 0.001920001 β 0.668946499 Hartree
140 RY(1)H16 140 0.001624862 β 0.667282609 Hartree
141 RY(1)H17 141 0.001624862 β 0.667282609 Hartree
142 RY(1)H18 142 0.000758297 β 0.653210618 Hartree
143 RY(1)H19 143 0.001026804 β 0.665902864 Hartree
144 RY(1)H20 144 0.001026804 β 0.665902864 Hartree

Quote

ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984