WebMO Job Summary

556248: C4H2O3 maleic anhydride, 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 C4H2O3
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -379.289535306 Hartree
Dipole Moment 4.0715 Debye
Server batch (569311)
CPU time 110.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.8425180 0.22824183255
b 2.4472050 0.08162997216
c 1.8025343 0.06012607228

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 A1 2 - -19.2279 Ha
2 B2 2 - -19.18059 Ha
3 A1 2 - -19.18059 Ha
4 B2 2 - -10.35456 Ha
5 A1 2 - -10.35454 Ha
6 A1 2 - -10.25822 Ha
7 B2 2 - -10.25735 Ha
8 A1 2 - -1.15246 Ha
9 B2 2 - -1.08985 Ha
10 A1 2 - -1.05185 Ha
11 A1 2 - -0.85819 Ha
12 B2 2 - -0.70969 Ha
13 B2 2 - -0.64284 Ha
14 A1 2 - -0.60602 Ha
15 A1 2 - -0.52414 Ha
16 B1 2 - -0.50821 Ha
17 B2 2 - -0.4882 Ha
18 A1 2 - -0.472 Ha
19 B2 2 - -0.45192 Ha
20 A2 2 - -0.42645 Ha
21 A1 2 - -0.42007 Ha
22 B1 2 - -0.347 Ha
23 B1 2 - -0.33141 Ha
24 A1 2 - -0.32676 Ha
25 B2 2 - -0.29928 Ha
26 A2 0 - -0.11708 Ha
27 B1 0 - 0.02375 Ha
28 A2 0 - 0.05104 Ha
29 A1 0 - 0.08977 Ha
30 B2 0 - 0.12217 Ha
31 A1 0 - 0.14141 Ha
32 B2 0 - 0.18414 Ha
33 A1 0 - 0.21122 Ha
34 B2 0 - 0.27816 Ha
35 A1 0 - 0.29612 Ha
36 B2 0 - 0.38962 Ha
37 B2 0 - 0.39421 Ha
38 B1 0 - 0.46756 Ha
39 A1 0 - 0.48049 Ha
40 A1 0 - 0.49207 Ha
41 B1 0 - 0.55424 Ha
42 A2 0 - 0.55908 Ha
43 B2 0 - 0.58273 Ha
44 A1 0 - 0.59881 Ha
45 B2 0 - 0.62344 Ha
46 A2 0 - 0.63888 Ha
47 A1 0 - 0.64856 Ha
48 B2 0 - 0.74309 Ha
49 A1 0 - 0.7574 Ha
50 B2 0 - 0.79813 Ha
51 A1 0 - 0.80602 Ha
52 B2 0 - 0.849 Ha
53 A1 0 - 0.89712 Ha
54 B1 0 - 0.92559 Ha
55 A1 0 - 0.9514 Ha
56 B2 0 - 0.96294 Ha
57 B1 0 - 0.99205 Ha
58 A2 0 - 1.01924 Ha
59 B2 0 - 1.02255 Ha
60 A1 0 - 1.07475 Ha
61 B2 0 - 1.12102 Ha
62 A1 0 - 1.12776 Ha
63 A2 0 - 1.29048 Ha
64 B1 0 - 1.31574 Ha
65 B1 0 - 1.34277 Ha
66 B2 0 - 1.35579 Ha
67 A2 0 - 1.41024 Ha
68 B1 0 - 1.4662 Ha
69 B2 0 - 1.49172 Ha
70 A1 0 - 1.50479 Ha
71 A1 0 - 1.59359 Ha
72 A1 0 - 1.70035 Ha
73 B1 0 - 1.73199 Ha
74 B2 0 - 1.73922 Ha
75 B2 0 - 1.76521 Ha
76 A1 0 - 1.76956 Ha
77 A2 0 - 1.77833 Ha
78 B2 0 - 1.78243 Ha
79 A1 0 - 1.79948 Ha
80 A1 0 - 1.90519 Ha
81 A1 0 - 1.92706 Ha
82 B1 0 - 1.97055 Ha
83 A2 0 - 2.03895 Ha
84 B2 0 - 2.05349 Ha
85 A1 0 - 2.10207 Ha
86 B1 0 - 2.22301 Ha
87 A2 0 - 2.24753 Ha
88 B2 0 - 2.27966 Ha
89 A1 0 - 2.30506 Ha
90 A2 0 - 2.49418 Ha
91 B2 0 - 2.50501 Ha
92 A2 0 - 2.59193 Ha
93 B2 0 - 2.61037 Ha
94 A1 0 - 2.61883 Ha
95 B1 0 - 2.66436 Ha
96 B2 0 - 2.73557 Ha
97 A1 0 - 2.79876 Ha
98 B2 0 - 2.90847 Ha
99 A1 0 - 2.95316 Ha
100 B2 0 - 3.00333 Ha
101 A1 0 - 3.12278 Ha
102 B2 0 - 3.20096 Ha
103 A1 0 - 3.93497 Ha
104 B2 0 - 3.97145 Ha
105 A1 0 - 4.07771 Ha
106 A1 0 - 4.31362 Ha
107 B2 0 - 4.33413 Ha
108 A1 0 - 4.42571 Ha
109 B2 0 - 4.78288 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.27731  
2 C -0.27731  
3 C 0.78288  
4 O -0.54977  
5 C 0.78288  
6 O -0.49909  
7 O -0.49909  
8 H 0.26840  
9 H 0.26840  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999996096 - -10.257757395 Hartree
2 C1 Val(2s) 1.033392131 - -0.186661942 Hartree
3 C1 Ryd(3s) 0.001216788 - 0.995977389 Hartree
4 C1 Ryd(4s) 0.000081676 - 4.159460448 Hartree
5 C1 Val(2p) 0.951435166 - -0.168046857 Hartree
6 C1 Ryd(3p) 0.000429666 - 0.560412100 Hartree
7 C1 Val(2p) 1.133279599 - -0.079574350 Hartree
8 C1 Ryd(3p) 0.003238570 - 0.773962070 Hartree
9 C1 Val(2p) 1.145809491 - -0.107153351 Hartree
10 C1 Ryd(3p) 0.004283069 - 0.908001570 Hartree
11 C1 Ryd(3d) 0.000841052 - 1.848082649 Hartree
12 C1 Ryd(3d) 0.000306810 - 1.756291446 Hartree
13 C1 Ryd(3d) 0.001074919 - 2.243398239 Hartree
14 C1 Ryd(3d) 0.000808570 - 2.289308172 Hartree
15 C1 Ryd(3d) 0.001119619 - 2.223497950 Hartree
16 C2 Cor(1s) 1.999996096 - -10.257757395 Hartree
17 C2 Val(2s) 1.033392131 - -0.186661942 Hartree
18 C2 Ryd(3s) 0.001216788 - 0.995977389 Hartree
19 C2 Ryd(4s) 0.000081676 - 4.159460448 Hartree
20 C2 Val(2p) 0.951435166 - -0.168046857 Hartree
21 C2 Ryd(3p) 0.000429666 - 0.560412100 Hartree
22 C2 Val(2p) 1.133279599 - -0.079574350 Hartree
23 C2 Ryd(3p) 0.003238570 - 0.773962070 Hartree
24 C2 Val(2p) 1.145809491 - -0.107153351 Hartree
25 C2 Ryd(3p) 0.004283069 - 0.908001570 Hartree
26 C2 Ryd(3d) 0.000841052 - 1.848082649 Hartree
27 C2 Ryd(3d) 0.000306810 - 1.756291446 Hartree
28 C2 Ryd(3d) 0.001074919 - 2.243398239 Hartree
29 C2 Ryd(3d) 0.000808570 - 2.289308172 Hartree
30 C2 Ryd(3d) 0.001119619 - 2.223497950 Hartree
31 C3 Cor(1s) 1.999995046 - -10.354509979 Hartree
32 C3 Val(2s) 0.798126212 - -0.148742039 Hartree
33 C3 Ryd(3s) 0.006177158 - 1.248641622 Hartree
34 C3 Ryd(4s) 0.000353562 - 3.427862377 Hartree
35 C3 Val(2p) 0.793740386 - -0.163933772 Hartree
36 C3 Ryd(3p) 0.000963861 - 0.549745591 Hartree
37 C3 Val(2p) 0.707698082 - 0.028356914 Hartree
38 C3 Ryd(3p) 0.015763534 - 0.778985509 Hartree
39 C3 Val(2p) 0.874161934 - -0.048375283 Hartree
40 C3 Ryd(3p) 0.009374153 - 0.673208432 Hartree
41 C3 Ryd(3d) 0.002734049 - 2.111489741 Hartree
42 C3 Ryd(3d) 0.000908397 - 1.892634116 Hartree
43 C3 Ryd(3d) 0.003664578 - 2.516771473 Hartree
44 C3 Ryd(3d) 0.001501167 - 2.466950140 Hartree
45 C3 Ryd(3d) 0.001953430 - 2.344537978 Hartree
46 O4 Cor(1s) 1.999997959 - -19.227850868 Hartree
47 O4 Val(2s) 1.659261388 - -0.767682656 Hartree
48 O4 Ryd(3s) 0.001208930 - 1.951707330 Hartree
49 O4 Ryd(4s) 0.000027253 - 3.949260921 Hartree
50 O4 Val(2p) 1.751684039 - -0.350039779 Hartree
51 O4 Ryd(3p) 0.000725587 - 0.997620745 Hartree
52 O4 Val(2p) 1.395306755 - -0.326203549 Hartree
53 O4 Ryd(3p) 0.000490329 - 1.464980910 Hartree
54 O4 Val(2p) 1.728094853 - -0.364783267 Hartree
55 O4 Ryd(3p) 0.001355244 - 1.160269141 Hartree
56 O4 Ryd(3d) 0.000156150 - 1.877625107 Hartree
57 O4 Ryd(3d) 0.003497814 - 1.817381387 Hartree
58 O4 Ryd(3d) 0.003938021 - 2.527472720 Hartree
59 O4 Ryd(3d) 0.000795282 - 2.178179786 Hartree
60 O4 Ryd(3d) 0.003234639 - 2.007667362 Hartree
61 C5 Cor(1s) 1.999995046 - -10.354509979 Hartree
62 C5 Val(2s) 0.798126212 - -0.148742039 Hartree
63 C5 Ryd(3s) 0.006177158 - 1.248641623 Hartree
64 C5 Ryd(4s) 0.000353562 - 3.427862377 Hartree
65 C5 Val(2p) 0.793740386 - -0.163933772 Hartree
66 C5 Ryd(3p) 0.000963861 - 0.549745591 Hartree
67 C5 Val(2p) 0.707698082 - 0.028356914 Hartree
68 C5 Ryd(3p) 0.015763534 - 0.778985509 Hartree
69 C5 Val(2p) 0.874161934 - -0.048375283 Hartree
70 C5 Ryd(3p) 0.009374153 - 0.673208432 Hartree
71 C5 Ryd(3d) 0.002734049 - 2.111489741 Hartree
72 C5 Ryd(3d) 0.000908397 - 1.892634116 Hartree
73 C5 Ryd(3d) 0.003664578 - 2.516771473 Hartree
74 C5 Ryd(3d) 0.001501167 - 2.466950140 Hartree
75 C5 Ryd(3d) 0.001953430 - 2.344537978 Hartree
76 O6 Cor(1s) 1.999997484 - -19.180469162 Hartree
77 O6 Val(2s) 1.698458539 - -0.695624301 Hartree
78 O6 Ryd(3s) 0.000991908 - 2.240809084 Hartree
79 O6 Ryd(4s) 0.000038924 - 3.547338334 Hartree
80 O6 Val(2p) 1.365549093 - -0.273452598 Hartree
81 O6 Ryd(3p) 0.000691827 - 0.994719247 Hartree
82 O6 Val(2p) 1.618750561 - -0.311470955 Hartree
83 O6 Ryd(3p) 0.000614612 - 1.274065785 Hartree
84 O6 Val(2p) 1.797759046 - -0.289073737 Hartree
85 O6 Ryd(3p) 0.001306909 - 1.163013618 Hartree
86 O6 Ryd(3d) 0.003692762 - 1.946156240 Hartree
87 O6 Ryd(3d) 0.000675135 - 1.808372924 Hartree
88 O6 Ryd(3d) 0.004466586 - 2.256323625 Hartree
89 O6 Ryd(3d) 0.003814435 - 2.300781557 Hartree
90 O6 Ryd(3d) 0.002278776 - 1.983065112 Hartree
91 O7 Cor(1s) 1.999997484 - -19.180469162 Hartree
92 O7 Val(2s) 1.698458539 - -0.695624301 Hartree
93 O7 Ryd(3s) 0.000991908 - 2.240809084 Hartree
94 O7 Ryd(4s) 0.000038924 - 3.547338334 Hartree
95 O7 Val(2p) 1.365549093 - -0.273452598 Hartree
96 O7 Ryd(3p) 0.000691827 - 0.994719247 Hartree
97 O7 Val(2p) 1.618750561 - -0.311470955 Hartree
98 O7 Ryd(3p) 0.000614612 - 1.274065785 Hartree
99 O7 Val(2p) 1.797759046 - -0.289073737 Hartree
100 O7 Ryd(3p) 0.001306909 - 1.163013618 Hartree
101 O7 Ryd(3d) 0.003692762 - 1.946156240 Hartree
102 O7 Ryd(3d) 0.000675135 - 1.808372924 Hartree
103 O7 Ryd(3d) 0.004466586 - 2.256323625 Hartree
104 O7 Ryd(3d) 0.003814435 - 2.300781557 Hartree
105 O7 Ryd(3d) 0.002278776 - 1.983065112 Hartree
106 H8 Val(1s) 0.731016311 - 0.076085018 Hartree
107 H8 Ryd(2s) 0.000581197 - 0.517236719 Hartree
108 H9 Val(1s) 0.731016311 - 0.076085018 Hartree
109 H9 Ryd(2s) 0.000581197 - 0.517236719 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999996096 - -10.257757395 Hartree
2 CR(1)C2 s(100.00%) 1.999996096 - -10.257757395 Hartree
3 CR(1)C3 s(100.00%) 1.999995046 - -10.354509979 Hartree
4 CR(1)O4 s(100.00%) 1.999997959 - -19.227850868 Hartree
5 CR(1)C5 s(100.00%) 1.999995046 - -10.354509979 Hartree
6 CR(1)O6 s(100.00%) 1.999997484 - -19.180469162 Hartree
7 CR(1)O7 s(100.00%) 1.999997484 - -19.180469162 Hartree
8 LP(1)O4 s(43.34%)p1.31(56.56%)d0.00(0.10%) 1.964004988 - -0.543271631 Hartree
9 LP(2)O4 s(0.00%)p1.00(99.81%)d0.00(0.19%) 1.755097784 - -0.351720993 Hartree
10 LP(1)O6 s(57.64%)p0.73(42.30%)d0.00(0.06%) 1.977946915 - -0.576629161 Hartree
11 LP(2)O6 s(0.08%)p99.99(99.68%)d3.04(0.24%) 1.829243116 - -0.288028671 Hartree
12 LP(1)O7 s(57.64%)p0.73(42.30%)d0.00(0.06%) 1.977946915 - -0.576629161 Hartree
13 LP(2)O7 s(0.08%)p99.99(99.68%)d3.04(0.24%) 1.829243116 - -0.288028671 Hartree
14 BD(1)C1(C2) 1s(37.38%)p1.67(62.54%)d0.00(0.08%) 0.995985561 - -0.036487245 Hartree
15 BD(1)C2(C1) 2s(37.38%)p1.67(62.54%)d0.00(0.08%) 0.995985561 - -0.036487245 Hartree
16 BD(2)C1(C2) 1s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.952501077 - -0.167603273 Hartree
17 BD(2)C2(C1) 2s(0.00%)p1.00(99.90%)d0.00(0.10%) 0.952501077 - -0.167603273 Hartree
18 BD(1)C1(C5) 1s(28.54%)p2.50(71.37%)d0.00(0.09%) 1.055606865 - -0.129038018 Hartree
19 BD(1)C5(C1) 5s(38.88%)p1.57(61.05%)d0.00(0.07%) 0.999090542 - -0.130630932 Hartree
20 BD(1)C1(H9) 1s(33.99%)p1.94(65.95%)d0.00(0.06%) 1.267056584 - -0.188626886 Hartree
21 BD(1)H9(C1) 9s(100.00%) 0.731012099 - 0.077391490 Hartree
22 BD(1)C2(C3) 2s(28.54%)p2.50(71.37%)d0.00(0.09%) 1.055606865 - -0.129038018 Hartree
23 BD(1)C3(C2) 3s(38.88%)p1.57(61.05%)d0.00(0.07%) 0.999090542 - -0.130630932 Hartree
24 BD(1)C2(H8) 2s(33.99%)p1.94(65.95%)d0.00(0.06%) 1.267056584 - -0.188626886 Hartree
25 BD(1)H8(C2) 8s(100.00%) 0.731012099 - 0.077391490 Hartree
26 BD(1)C3(O4) 3s(25.71%)p2.88(74.05%)d0.01(0.24%) 0.695949394 - -0.064787867 Hartree
27 BD(1)O4(C3) 4s(28.30%)p2.53(71.51%)d0.01(0.19%) 1.413323854 - -0.457359825 Hartree
28 BD(1)C3(O7) 3s(35.26%)p1.83(64.59%)d0.00(0.15%) 0.692089118 - 0.067942176 Hartree
29 BD(1)O7(C3) 7s(42.26%)p1.36(57.37%)d0.01(0.37%) 1.319023002 - -0.428126396 Hartree
30 BD(2)C3(O7) 3s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.794484433 - -0.160876863 Hartree
31 BD(2)O7(C3) 7s(0.00%)p1.00(99.68%)d0.00(0.32%) 1.369912430 - -0.273743704 Hartree
32 BD(1)O4(C5) 4s(28.30%)p2.53(71.51%)d0.01(0.19%) 1.413323854 - -0.457359825 Hartree
33 BD(1)C5(O4) 5s(25.71%)p2.88(74.05%)d0.01(0.24%) 0.695949394 - -0.064787867 Hartree
34 BD(1)C5(O6) 5s(35.26%)p1.83(64.59%)d0.00(0.15%) 0.692089118 - 0.067942176 Hartree
35 BD(1)O6(C5) 6s(42.26%)p1.36(57.37%)d0.01(0.37%) 1.319023002 - -0.428126396 Hartree
36 BD(2)C5(O6) 5s(0.00%)p1.00(99.78%)d0.00(0.22%) 0.794484433 - -0.160876863 Hartree
37 BD(2)O6(C5) 6s(0.00%)p1.00(99.68%)d0.00(0.32%) 1.369912430 - -0.273743704 Hartree
38 RY(1)C1 s(3.97%)p21.33(84.71%)d2.85(11.32%) 0.003145323 - 1.192492081 Hartree
39 RY(2)C1 s(6.91%)p13.29(91.79%)d0.19(1.31%) 0.001814701 - 0.779725791 Hartree
40 RY(3)C1 s(73.94%)p0.08(5.99%)d0.27(20.06%) 0.000484345 - 1.256789623 Hartree
41 RY(4)C1 s(0.00%)p1.00(61.94%)d0.61(38.06%) 0.000406279 - 1.038192474 Hartree
42 RY(5)C1 s(21.80%)p0.41(8.93%)d3.18(69.28%) 0.000162429 - 2.135784806 Hartree
43 RY(6)C1 s(0.00%)p1.00(25.38%)d2.94(74.62%) 0.000061724 - 1.492279366 Hartree
44 RY(7)C1 s(0.00%)p1.00(12.78%)d6.82(87.22%) 0.000043614 - 1.633870771 Hartree
45 RY(8)C1 s(72.08%)p0.03(1.92%)d0.36(25.99%) 0.000027308 - 3.407834036 Hartree
46 RY(9)C1 s(13.12%)p0.10(1.29%)d6.52(85.58%) 0.000016757 - 2.535242531 Hartree
47 RY(10)C1 s(8.27%)p0.67(5.50%)d10.43(86.23%) 0.000004560 - 2.266499474 Hartree
48 RY(1)C2 s(3.97%)p21.33(84.71%)d2.85(11.32%) 0.003145323 - 1.192492081 Hartree
49 RY(2)C2 s(6.91%)p13.29(91.79%)d0.19(1.31%) 0.001814701 - 0.779725791 Hartree
50 RY(3)C2 s(73.94%)p0.08(5.99%)d0.27(20.06%) 0.000484345 - 1.256789623 Hartree
51 RY(4)C2 s(0.00%)p1.00(61.94%)d0.61(38.06%) 0.000406279 - 1.038192474 Hartree
52 RY(5)C2 s(21.80%)p0.41(8.93%)d3.18(69.28%) 0.000162429 - 2.135784806 Hartree
53 RY(6)C2 s(0.00%)p1.00(25.38%)d2.94(74.62%) 0.000061724 - 1.492279366 Hartree
54 RY(7)C2 s(0.00%)p1.00(12.78%)d6.82(87.22%) 0.000043614 - 1.633870771 Hartree
55 RY(8)C2 s(72.08%)p0.03(1.92%)d0.36(25.99%) 0.000027308 - 3.407834037 Hartree
56 RY(9)C2 s(13.12%)p0.10(1.29%)d6.52(85.58%) 0.000016757 - 2.535242531 Hartree
57 RY(10)C2 s(8.27%)p0.67(5.50%)d10.43(86.23%) 0.000004560 - 2.266499474 Hartree
58 RY(1)C3 s(16.54%)p5.04(83.37%)d0.01(0.08%) 0.016013436 - 0.757290948 Hartree
59 RY(2)C3 s(2.10%)p30.24(63.49%)d16.39(34.41%) 0.010434547 - 1.341265670 Hartree
60 RY(3)C3 s(17.48%)p1.08(18.82%)d3.64(63.70%) 0.002969834 - 1.986751219 Hartree
61 RY(4)C3 s(0.00%)p1.00(0.63%)d99.99(99.37%) 0.002868138 - 2.101675424 Hartree
62 RY(5)C3 s(32.63%)p0.77(25.03%)d1.30(42.34%) 0.001838983 - 1.565770661 Hartree
63 RY(6)C3 s(0.00%)p1.00(4.78%)d19.90(95.22%) 0.000838580 - 1.825087725 Hartree
64 RY(7)C3 s(49.52%)p0.04(2.11%)d0.98(48.37%) 0.000305067 - 1.880935515 Hartree
65 RY(8)C3 s(0.00%)p1.00(94.80%)d0.05(5.20%) 0.000155543 - 0.624049390 Hartree
66 RY(9)C3 s(66.84%)p0.11(7.35%)d0.39(25.81%) 0.000079087 - 3.585928609 Hartree
67 RY(10)C3 s(15.04%)p0.01(0.14%)d5.64(84.83%) 0.000003803 - 2.297731124 Hartree
68 RY(1)O4 s(89.41%)p0.02(1.83%)d0.10(8.77%) 0.001366690 - 1.908813087 Hartree
69 RY(2)O4 s(1.36%)p65.63(89.33%)d6.84(9.31%) 0.001030659 - 1.115506656 Hartree
70 RY(3)O4 s(0.00%)p1.00(99.49%)d0.01(0.51%) 0.000726918 - 0.990505504 Hartree
71 RY(4)O4 s(0.00%)p1.00(74.92%)d0.33(25.08%) 0.000451612 - 1.993107484 Hartree
72 RY(5)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000156150 - 1.877625107 Hartree
73 RY(6)O4 s(0.00%)p1.00(25.33%)d2.95(74.67%) 0.000146613 - 1.996741018 Hartree
74 RY(7)O4 s(0.00%)p1.00(0.70%)d99.99(99.30%) 0.000082738 - 1.826177842 Hartree
75 RY(8)O4 s(17.63%)p0.39(6.85%)d4.28(75.52%) 0.000057286 - 2.312466243 Hartree
76 RY(9)O4 s(86.26%)p0.00(0.06%)d0.16(13.68%) 0.000006362 - 3.643532223 Hartree
77 RY(10)O4 s(5.40%)p0.39(2.11%)d17.13(92.49%) 0.000000777 - 2.268693267 Hartree
78 RY(1)C5 s(16.54%)p5.04(83.37%)d0.01(0.08%) 0.016013436 - 0.757290948 Hartree
79 RY(2)C5 s(2.10%)p30.24(63.49%)d16.39(34.41%) 0.010434547 - 1.341265670 Hartree
80 RY(3)C5 s(17.48%)p1.08(18.82%)d3.64(63.70%) 0.002969834 - 1.986751219 Hartree
81 RY(4)C5 s(0.00%)p1.00(0.63%)d99.99(99.37%) 0.002868138 - 2.101675424 Hartree
82 RY(5)C5 s(32.63%)p0.77(25.03%)d1.30(42.34%) 0.001838983 - 1.565770661 Hartree
83 RY(6)C5 s(0.00%)p1.00(4.78%)d19.90(95.22%) 0.000838580 - 1.825087725 Hartree
84 RY(7)C5 s(49.52%)p0.04(2.11%)d0.98(48.37%) 0.000305067 - 1.880935515 Hartree
85 RY(8)C5 s(0.00%)p1.00(94.80%)d0.05(5.20%) 0.000155543 - 0.624049390 Hartree
86 RY(9)C5 s(66.84%)p0.11(7.35%)d0.39(25.81%) 0.000079087 - 3.585928609 Hartree
87 RY(10)C5 s(15.04%)p0.01(0.14%)d5.64(84.83%) 0.000003803 - 2.297731125 Hartree
88 RY(1)O6 s(3.48%)p27.59(95.91%)d0.18(0.61%) 0.001540074 - 1.189914017 Hartree
89 RY(2)O6 s(0.00%)p1.00(99.59%)d0.00(0.41%) 0.000673453 - 0.989704396 Hartree
90 RY(3)O6 s(76.86%)p0.27(20.40%)d0.04(2.75%) 0.000596163 - 2.406863626 Hartree
91 RY(4)O6 s(39.16%)p0.67(26.22%)d0.88(34.63%) 0.000068817 - 2.245995709 Hartree
92 RY(5)O6 s(11.81%)p3.55(41.96%)d3.91(46.22%) 0.000038137 - 1.572424452 Hartree
93 RY(6)O6 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000022233 - 1.781933718 Hartree
94 RY(7)O6 s(3.51%)p1.94(6.79%)d25.59(89.71%) 0.000019346 - 2.054748404 Hartree
95 RY(8)O6 s(50.91%)p0.18(9.18%)d0.78(39.91%) 0.000003633 - 2.876178365 Hartree
96 RY(9)O6 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000000700 - 1.977901402 Hartree
97 RY(10)O6 s(14.31%)p0.01(0.19%)d5.98(85.50%) 0.000001093 - 2.415887775 Hartree
98 RY(1)O7 s(3.48%)p27.59(95.91%)d0.18(0.61%) 0.001540074 - 1.189914017 Hartree
99 RY(2)O7 s(0.00%)p1.00(99.59%)d0.00(0.41%) 0.000673453 - 0.989704396 Hartree
100 RY(3)O7 s(76.86%)p0.27(20.40%)d0.04(2.75%) 0.000596163 - 2.406863626 Hartree
101 RY(4)O7 s(39.16%)p0.67(26.22%)d0.88(34.63%) 0.000068817 - 2.245995709 Hartree
102 RY(5)O7 s(11.81%)p3.55(41.96%)d3.91(46.22%) 0.000038137 - 1.572424452 Hartree
103 RY(6)O7 s(0.00%)p1.00(0.29%)d99.99(99.71%) 0.000022233 - 1.781933718 Hartree
104 RY(7)O7 s(3.51%)p1.94(6.79%)d25.59(89.71%) 0.000019346 - 2.054748404 Hartree
105 RY(8)O7 s(50.91%)p0.18(9.18%)d0.78(39.91%) 0.000003633 - 2.876178363 Hartree
106 RY(9)O7 s(0.00%)p1.00(0.44%)d99.99(99.56%) 0.000000700 - 1.977901402 Hartree
107 RY(10)O7 s(14.31%)p0.01(0.19%)d5.98(85.50%) 0.000001093 - 2.415887777 Hartree
108 RY(1)H8 s(100.00%) 0.000585408 - 0.515930248 Hartree
109 RY(1)H9 s(100.00%) 0.000585408 - 0.515930248 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 126 1.999996096 - -10.257757395 Hartree
2 CR(1)C2 127 1.999996096 - -10.257757395 Hartree
3 CR(1)C3 128 1.999995046 - -10.354509979 Hartree
4 CR(1)O4 129 1.999997959 - -19.227850868 Hartree
5 CR(1)C5 130 1.999995046 - -10.354509979 Hartree
6 CR(1)O6 131 1.999997484 - -19.180469162 Hartree
7 CR(1)O7 132 1.999997484 - -19.180469162 Hartree
8 LP(1)O4 133 1.964004988 - -0.543271631 Hartree
9 LP(2)O4 134 1.755097784 - -0.351720993 Hartree
10 LP(1)O6 135 1.977946915 - -0.576629161 Hartree
11 LP(2)O6 136 1.829243116 - -0.288028671 Hartree
12 LP(1)O7 137 1.977946915 - -0.576629161 Hartree
13 LP(2)O7 138 1.829243116 - -0.288028671 Hartree
14 BD(1)C1-C2 139, 140 1.982899046 - -0.678808361 Hartree
15 BD(2)C1-C2 141, 142 1.860031538 - -0.327720253 Hartree
16 BD(1)C1-C5 143, 144 1.983004014 - -0.631697003 Hartree
17 BD(1)C1-H9 145, 146 1.983944115 - -0.555355855 Hartree
18 BD(1)C2-C3 147, 148 1.983004014 - -0.631697003 Hartree
19 BD(1)C2-H8 149, 150 1.983944115 - -0.555355855 Hartree
20 BD(1)C3-O4 151, 152 1.987408929 - -0.805886148 Hartree
21 BD(1)C3-O7 153, 154 1.997163444 - -0.968419341 Hartree
22 BD(2)C3-O7 155, 156 1.967736165 - -0.416765067 Hartree
23 BD(1)O4-C5 157, 158 1.987408929 - -0.805886148 Hartree
24 BD(1)C5-O6 159, 160 1.997163444 - -0.968419341 Hartree
25 BD(2)C5-O6 161, 162 1.967736165 - -0.416765067 Hartree
26 BD*(1)C1-C2 0.009072075 - 0.605833871 Hartree
27 BD*(2)C1-C2 0.044970616 - -0.007486292 Hartree
28 BD*(1)C1-C5 0.071693392 - 0.372028053 Hartree
29 BD*(1)C1-H9 0.014124569 - 0.444120459 Hartree
30 BD*(1)C2-C3 0.071693392 - 0.372028053 Hartree
31 BD*(1)C2-H8 0.014124569 - 0.444120459 Hartree
32 BD*(1)C3-O4 0.121864318 - 0.283738457 Hartree
33 BD*(1)C3-O7 0.013948677 - 0.608235121 Hartree
34 BD*(2)C3-O7 0.196660699 - -0.017855500 Hartree
35 BD*(1)O4-C5 0.121864318 - 0.283738457 Hartree
36 BD*(1)C5-O6 0.013948677 - 0.608235121 Hartree
37 BD*(2)C5-O6 0.196660699 - -0.017855500 Hartree
38 RY(1)C1 163 0.003145323 - 1.192492081 Hartree
39 RY(2)C1 164 0.001814701 - 0.779725791 Hartree
40 RY(3)C1 165 0.000484345 - 1.256789623 Hartree
41 RY(4)C1 166 0.000406279 - 1.038192474 Hartree
42 RY(5)C1 167 0.000162429 - 2.135784806 Hartree
43 RY(6)C1 168 0.000061724 - 1.492279366 Hartree
44 RY(7)C1 169 0.000043614 - 1.633870771 Hartree
45 RY(8)C1 170 0.000027308 - 3.407834036 Hartree
46 RY(9)C1 171 0.000016757 - 2.535242531 Hartree
47 RY(10)C1 172 0.000004560 - 2.266499474 Hartree
48 RY(1)C2 173 0.003145323 - 1.192492081 Hartree
49 RY(2)C2 174 0.001814701 - 0.779725791 Hartree
50 RY(3)C2 175 0.000484345 - 1.256789623 Hartree
51 RY(4)C2 176 0.000406279 - 1.038192474 Hartree
52 RY(5)C2 177 0.000162429 - 2.135784806 Hartree
53 RY(6)C2 178 0.000061724 - 1.492279366 Hartree
54 RY(7)C2 179 0.000043614 - 1.633870771 Hartree
55 RY(8)C2 180 0.000027308 - 3.407834037 Hartree
56 RY(9)C2 181 0.000016757 - 2.535242531 Hartree
57 RY(10)C2 182 0.000004560 - 2.266499474 Hartree
58 RY(1)C3 183 0.016013436 - 0.757290948 Hartree
59 RY(2)C3 184 0.010434547 - 1.341265670 Hartree
60 RY(3)C3 185 0.002969834 - 1.986751219 Hartree
61 RY(4)C3 186 0.002868138 - 2.101675424 Hartree
62 RY(5)C3 187 0.001838983 - 1.565770661 Hartree
63 RY(6)C3 188 0.000838580 - 1.825087725 Hartree
64 RY(7)C3 189 0.000305067 - 1.880935515 Hartree
65 RY(8)C3 190 0.000155543 - 0.624049390 Hartree
66 RY(9)C3 191 0.000079087 - 3.585928609 Hartree
67 RY(10)C3 192 0.000003803 - 2.297731124 Hartree
68 RY(1)O4 193 0.001366690 - 1.908813087 Hartree
69 RY(2)O4 194 0.001030659 - 1.115506656 Hartree
70 RY(3)O4 195 0.000726918 - 0.990505504 Hartree
71 RY(4)O4 196 0.000451612 - 1.993107484 Hartree
72 RY(5)O4 197 0.000156150 - 1.877625107 Hartree
73 RY(6)O4 198 0.000146613 - 1.996741018 Hartree
74 RY(7)O4 199 0.000082738 - 1.826177842 Hartree
75 RY(8)O4 200 0.000057286 - 2.312466243 Hartree
76 RY(9)O4 201 0.000006362 - 3.643532223 Hartree
77 RY(10)O4 202 0.000000777 - 2.268693267 Hartree
78 RY(1)C5 203 0.016013436 - 0.757290948 Hartree
79 RY(2)C5 204 0.010434547 - 1.341265670 Hartree
80 RY(3)C5 205 0.002969834 - 1.986751219 Hartree
81 RY(4)C5 206 0.002868138 - 2.101675424 Hartree
82 RY(5)C5 207 0.001838983 - 1.565770661 Hartree
83 RY(6)C5 208 0.000838580 - 1.825087725 Hartree
84 RY(7)C5 209 0.000305067 - 1.880935515 Hartree
85 RY(8)C5 210 0.000155543 - 0.624049390 Hartree
86 RY(9)C5 211 0.000079087 - 3.585928609 Hartree
87 RY(10)C5 212 0.000003803 - 2.297731125 Hartree
88 RY(1)O6 213 0.001540074 - 1.189914017 Hartree
89 RY(2)O6 214 0.000673453 - 0.989704396 Hartree
90 RY(3)O6 215 0.000596163 - 2.406863626 Hartree
91 RY(4)O6 216 0.000068817 - 2.245995709 Hartree
92 RY(5)O6 217 0.000038137 - 1.572424452 Hartree
93 RY(6)O6 218 0.000022233 - 1.781933718 Hartree
94 RY(7)O6 219 0.000019346 - 2.054748404 Hartree
95 RY(8)O6 220 0.000003633 - 2.876178365 Hartree
96 RY(9)O6 221 0.000000700 - 1.977901402 Hartree
97 RY(10)O6 222 0.000001093 - 2.415887775 Hartree
98 RY(1)O7 223 0.001540074 - 1.189914017 Hartree
99 RY(2)O7 224 0.000673453 - 0.989704396 Hartree
100 RY(3)O7 225 0.000596163 - 2.406863626 Hartree
101 RY(4)O7 226 0.000068817 - 2.245995709 Hartree
102 RY(5)O7 227 0.000038137 - 1.572424452 Hartree
103 RY(6)O7 228 0.000022233 - 1.781933718 Hartree
104 RY(7)O7 229 0.000019346 - 2.054748404 Hartree
105 RY(8)O7 230 0.000003633 - 2.876178363 Hartree
106 RY(9)O7 231 0.000000700 - 1.977901402 Hartree
107 RY(10)O7 232 0.000001093 - 2.415887777 Hartree
108 RY(1)H8 233 0.000585408 - 0.515930248 Hartree
109 RY(1)H9 234 0.000585408 - 0.515930248 Hartree

Quote

REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.