WebMO Job Summary

557176: C8H122 2E,4Z,6E-octa-2,4,6-triene reactive conformer C2, 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 C8H12
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -312.020078401 Hartree
Dipole Moment 0.6503 Debye
Server batch (570239)
CPU time 111.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.5158981 0.08392132733
b 1.2367248 0.04125269889
c 0.8681871 0.02895960445

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.18456 Ha
2 - 2 - -10.18381 Ha
3 - 2 - -10.18361 Ha
4 - 2 - -10.18361 Ha
5 - 2 - -10.18092 Ha
6 - 2 - -10.18092 Ha
7 - 2 - -10.1808 Ha
8 - 2 - -10.1808 Ha
9 - 2 - -0.80958 Ha
10 - 2 - -0.78359 Ha
11 - 2 - -0.74905 Ha
12 - 2 - -0.6978 Ha
13 - 2 - -0.65944 Ha
14 - 2 - -0.59264 Ha
15 - 2 - -0.55456 Ha
16 - 2 - -0.50756 Ha
17 - 2 - -0.47459 Ha
18 - 2 - -0.45108 Ha
19 - 2 - -0.42278 Ha
20 - 2 - -0.40904 Ha
21 - 2 - -0.40836 Ha
22 - 2 - -0.40549 Ha
23 - 2 - -0.38922 Ha
24 - 2 - -0.37328 Ha
25 - 2 - -0.35224 Ha
26 - 2 - -0.34236 Ha
27 - 2 - -0.33102 Ha
28 - 2 - -0.30427 Ha
29 - 2 - -0.25965 Ha
30 - 2 - -0.19729 Ha
31 - 0 - -0.03278 Ha
32 - 0 - 0.04622 Ha
33 - 0 - 0.09337 Ha
34 - 0 - 0.11423 Ha
35 - 0 - 0.12023 Ha
36 - 0 - 0.12092 Ha
37 - 0 - 0.13549 Ha
38 - 0 - 0.14462 Ha
39 - 0 - 0.16504 Ha
40 - 0 - 0.1706 Ha
41 - 0 - 0.1779 Ha
42 - 0 - 0.18626 Ha
43 - 0 - 0.19135 Ha
44 - 0 - 0.19653 Ha
45 - 0 - 0.21042 Ha
46 - 0 - 0.24642 Ha
47 - 0 - 0.27363 Ha
48 - 0 - 0.32251 Ha
49 - 0 - 0.35249 Ha
50 - 0 - 0.40112 Ha
51 - 0 - 0.40819 Ha
52 - 0 - 0.45589 Ha
53 - 0 - 0.48084 Ha
54 - 0 - 0.52113 Ha
55 - 0 - 0.54117 Ha
56 - 0 - 0.5485 Ha
57 - 0 - 0.55652 Ha
58 - 0 - 0.57265 Ha
59 - 0 - 0.57878 Ha
60 - 0 - 0.58833 Ha
61 - 0 - 0.59689 Ha
62 - 0 - 0.6196 Ha
63 - 0 - 0.64679 Ha
64 - 0 - 0.65905 Ha
65 - 0 - 0.67767 Ha
66 - 0 - 0.69427 Ha
67 - 0 - 0.72394 Ha
68 - 0 - 0.72643 Ha
69 - 0 - 0.73123 Ha
70 - 0 - 0.74504 Ha
71 - 0 - 0.77397 Ha
72 - 0 - 0.78177 Ha
73 - 0 - 0.84479 Ha
74 - 0 - 0.86288 Ha
75 - 0 - 0.86623 Ha
76 - 0 - 0.8744 Ha
77 - 0 - 0.87928 Ha
78 - 0 - 0.89782 Ha
79 - 0 - 0.90831 Ha
80 - 0 - 0.91422 Ha
81 - 0 - 0.91799 Ha
82 - 0 - 0.92949 Ha
83 - 0 - 0.93852 Ha
84 - 0 - 0.95369 Ha
85 - 0 - 0.96064 Ha
86 - 0 - 1.0057 Ha
87 - 0 - 1.01786 Ha
88 - 0 - 1.02401 Ha
89 - 0 - 1.09871 Ha
90 - 0 - 1.1804 Ha
91 - 0 - 1.18778 Ha
92 - 0 - 1.21808 Ha
93 - 0 - 1.30378 Ha
94 - 0 - 1.32433 Ha
95 - 0 - 1.35949 Ha
96 - 0 - 1.37202 Ha
97 - 0 - 1.40997 Ha
98 - 0 - 1.44024 Ha
99 - 0 - 1.53869 Ha
100 - 0 - 1.54579 Ha
101 - 0 - 1.61995 Ha
102 - 0 - 1.64429 Ha
103 - 0 - 1.66657 Ha
104 - 0 - 1.73294 Ha
105 - 0 - 1.77474 Ha
106 - 0 - 1.80419 Ha
107 - 0 - 1.88119 Ha
108 - 0 - 1.89198 Ha
109 - 0 - 1.91491 Ha
110 - 0 - 1.92755 Ha
111 - 0 - 1.97409 Ha
112 - 0 - 1.98447 Ha
113 - 0 - 2.0104 Ha
114 - 0 - 2.07138 Ha
115 - 0 - 2.08668 Ha
116 - 0 - 2.11284 Ha
117 - 0 - 2.17157 Ha
118 - 0 - 2.22182 Ha
119 - 0 - 2.23711 Ha
120 - 0 - 2.27085 Ha
121 - 0 - 2.29779 Ha
122 - 0 - 2.31654 Ha
123 - 0 - 2.33409 Ha
124 - 0 - 2.37659 Ha
125 - 0 - 2.41555 Ha
126 - 0 - 2.44112 Ha
127 - 0 - 2.44487 Ha
128 - 0 - 2.55126 Ha
129 - 0 - 2.60019 Ha
130 - 0 - 2.64758 Ha
131 - 0 - 2.68544 Ha
132 - 0 - 2.77346 Ha
133 - 0 - 2.87069 Ha
134 - 0 - 2.94255 Ha
135 - 0 - 2.95335 Ha
136 - 0 - 3.22943 Ha
137 - 0 - 4.09421 Ha
138 - 0 - 4.12286 Ha
139 - 0 - 4.15865 Ha
140 - 0 - 4.20067 Ha
141 - 0 - 4.31134 Ha
142 - 0 - 4.3705 Ha
143 - 0 - 4.43462 Ha
144 - 0 - 4.6023 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.70610  
2 C -0.18358  
3 C -0.27079  
4 C -0.23539  
5 C -0.23539  
6 C -0.27079  
7 C -0.18358  
8 C -0.70610  
9 H 0.23980  
10 H 0.23327  
11 H 0.24125  
12 H 0.22794  
13 H 0.22326  
14 H 0.23036  
15 H 0.23036  
16 H 0.22326  
17 H 0.22794  
18 H 0.24125  
19 H 0.23980  
20 H 0.23327  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994516 - -10.180890459 Hartree
2 C1 Val(2s) 1.111478009 - -0.183711201 Hartree
3 C1 Ryd(3s) 0.000265904 - 1.318328739 Hartree
4 C1 Ryd(4s) 0.000015101 - 4.179671143 Hartree
5 C1 Val(2p) 1.237035751 - -0.080912231 Hartree
6 C1 Ryd(3p) 0.001454720 - 0.647607817 Hartree
7 C1 Val(2p) 1.172000724 - -0.068198574 Hartree
8 C1 Ryd(3p) 0.000615546 - 0.593286591 Hartree
9 C1 Val(2p) 1.177694120 - -0.068397128 Hartree
10 C1 Ryd(3p) 0.001352530 - 0.599627539 Hartree
11 C1 Ryd(3d) 0.001411091 - 2.203658205 Hartree
12 C1 Ryd(3d) 0.000521370 - 1.940466419 Hartree
13 C1 Ryd(3d) 0.001013057 - 2.203856402 Hartree
14 C1 Ryd(3d) 0.000330122 - 1.854471587 Hartree
15 C1 Ryd(3d) 0.000916996 - 2.056005853 Hartree
16 C2 Cor(1s) 1.999996304 - -10.183515934 Hartree
17 C2 Val(2s) 0.976401860 - -0.095872426 Hartree
18 C2 Ryd(3s) 0.000968776 - 1.094978828 Hartree
19 C2 Ryd(4s) 0.000050344 - 4.164717728 Hartree
20 C2 Val(2p) 1.094523341 - -0.050154198 Hartree
21 C2 Ryd(3p) 0.002850063 - 0.819687373 Hartree
22 C2 Val(2p) 1.057204044 - -0.047259674 Hartree
23 C2 Ryd(3p) 0.003077149 - 0.872050138 Hartree
24 C2 Val(2p) 1.042529342 - -0.001682070 Hartree
25 C2 Ryd(3p) 0.002339785 - 0.671039250 Hartree
26 C2 Ryd(3d) 0.001069391 - 2.104933547 Hartree
27 C2 Ryd(3d) 0.000683592 - 2.225219989 Hartree
28 C2 Ryd(3d) 0.000715518 - 2.214841194 Hartree
29 C2 Ryd(3d) 0.000240393 - 1.901661603 Hartree
30 C2 Ryd(3d) 0.000934880 - 2.214660172 Hartree
31 C3 Cor(1s) 1.999996287 - -10.180844090 Hartree
32 C3 Val(2s) 0.970404707 - -0.084008670 Hartree
33 C3 Ryd(3s) 0.000963248 - 1.167984618 Hartree
34 C3 Ryd(4s) 0.000043455 - 4.086242255 Hartree
35 C3 Val(2p) 1.117991422 - -0.056629933 Hartree
36 C3 Ryd(3p) 0.002216030 - 0.829350774 Hartree
37 C3 Val(2p) 1.096937929 - -0.049676095 Hartree
38 C3 Ryd(3p) 0.004028569 - 0.866541771 Hartree
39 C3 Val(2p) 1.071263803 - 0.000909869 Hartree
40 C3 Ryd(3p) 0.003352586 - 0.729411357 Hartree
41 C3 Ryd(3d) 0.001067037 - 2.119633746 Hartree
42 C3 Ryd(3d) 0.000719409 - 2.241837100 Hartree
43 C3 Ryd(3d) 0.000743532 - 2.262140949 Hartree
44 C3 Ryd(3d) 0.000230340 - 1.888333558 Hartree
45 C3 Ryd(3d) 0.000829730 - 2.271442220 Hartree
46 C4 Cor(1s) 1.999996356 - -10.184148933 Hartree
47 C4 Val(2s) 0.966589275 - -0.086256986 Hartree
48 C4 Ryd(3s) 0.000819101 - 1.207759802 Hartree
49 C4 Ryd(4s) 0.000047642 - 4.031480385 Hartree
50 C4 Val(2p) 1.018279746 - -0.075994102 Hartree
51 C4 Ryd(3p) 0.002625804 - 0.680990670 Hartree
52 C4 Val(2p) 1.089672269 - 0.004834885 Hartree
53 C4 Ryd(3p) 0.002608382 - 0.735564899 Hartree
54 C4 Val(2p) 1.146460010 - -0.025729924 Hartree
55 C4 Ryd(3p) 0.004799342 - 1.025035714 Hartree
56 C4 Ryd(3d) 0.000689486 - 2.156495299 Hartree
57 C4 Ryd(3d) 0.000274561 - 1.895414474 Hartree
58 C4 Ryd(3d) 0.000848689 - 2.302061555 Hartree
59 C4 Ryd(3d) 0.000690496 - 2.193148881 Hartree
60 C4 Ryd(3d) 0.000993582 - 2.221467054 Hartree
61 C5 Cor(1s) 1.999996356 - -10.184148933 Hartree
62 C5 Val(2s) 0.966589275 - -0.086256986 Hartree
63 C5 Ryd(3s) 0.000819101 - 1.207759802 Hartree
64 C5 Ryd(4s) 0.000047642 - 4.031480385 Hartree
65 C5 Val(2p) 1.018279746 - -0.075994102 Hartree
66 C5 Ryd(3p) 0.002625804 - 0.680990670 Hartree
67 C5 Val(2p) 1.089672269 - 0.004834885 Hartree
68 C5 Ryd(3p) 0.002608382 - 0.735564899 Hartree
69 C5 Val(2p) 1.146460010 - -0.025729924 Hartree
70 C5 Ryd(3p) 0.004799342 - 1.025035714 Hartree
71 C5 Ryd(3d) 0.000689486 - 2.156495299 Hartree
72 C5 Ryd(3d) 0.000274561 - 1.895414474 Hartree
73 C5 Ryd(3d) 0.000848689 - 2.302061555 Hartree
74 C5 Ryd(3d) 0.000690496 - 2.193148881 Hartree
75 C5 Ryd(3d) 0.000993582 - 2.221467054 Hartree
76 C6 Cor(1s) 1.999996287 - -10.180844090 Hartree
77 C6 Val(2s) 0.970404707 - -0.084008670 Hartree
78 C6 Ryd(3s) 0.000963248 - 1.167984618 Hartree
79 C6 Ryd(4s) 0.000043455 - 4.086242254 Hartree
80 C6 Val(2p) 1.117991422 - -0.056629933 Hartree
81 C6 Ryd(3p) 0.002216030 - 0.829350774 Hartree
82 C6 Val(2p) 1.096937929 - -0.049676095 Hartree
83 C6 Ryd(3p) 0.004028569 - 0.866541771 Hartree
84 C6 Val(2p) 1.071263803 - 0.000909869 Hartree
85 C6 Ryd(3p) 0.003352586 - 0.729411357 Hartree
86 C6 Ryd(3d) 0.001067037 - 2.119633746 Hartree
87 C6 Ryd(3d) 0.000719409 - 2.241837100 Hartree
88 C6 Ryd(3d) 0.000743532 - 2.262140949 Hartree
89 C6 Ryd(3d) 0.000230340 - 1.888333558 Hartree
90 C6 Ryd(3d) 0.000829730 - 2.271442220 Hartree
91 C7 Cor(1s) 1.999996304 - -10.183515934 Hartree
92 C7 Val(2s) 0.976401860 - -0.095872426 Hartree
93 C7 Ryd(3s) 0.000968776 - 1.094978828 Hartree
94 C7 Ryd(4s) 0.000050344 - 4.164717728 Hartree
95 C7 Val(2p) 1.094523341 - -0.050154198 Hartree
96 C7 Ryd(3p) 0.002850063 - 0.819687373 Hartree
97 C7 Val(2p) 1.057204044 - -0.047259674 Hartree
98 C7 Ryd(3p) 0.003077149 - 0.872050138 Hartree
99 C7 Val(2p) 1.042529342 - -0.001682070 Hartree
100 C7 Ryd(3p) 0.002339785 - 0.671039250 Hartree
101 C7 Ryd(3d) 0.001069391 - 2.104933547 Hartree
102 C7 Ryd(3d) 0.000683592 - 2.225219989 Hartree
103 C7 Ryd(3d) 0.000715518 - 2.214841194 Hartree
104 C7 Ryd(3d) 0.000240393 - 1.901661603 Hartree
105 C7 Ryd(3d) 0.000934880 - 2.214660172 Hartree
106 C8 Cor(1s) 1.999994516 - -10.180890459 Hartree
107 C8 Val(2s) 1.111478009 - -0.183711201 Hartree
108 C8 Ryd(3s) 0.000265904 - 1.318328739 Hartree
109 C8 Ryd(4s) 0.000015101 - 4.179671144 Hartree
110 C8 Val(2p) 1.237035751 - -0.080912231 Hartree
111 C8 Ryd(3p) 0.001454720 - 0.647607817 Hartree
112 C8 Val(2p) 1.172000724 - -0.068198574 Hartree
113 C8 Ryd(3p) 0.000615546 - 0.593286591 Hartree
114 C8 Val(2p) 1.177694120 - -0.068397128 Hartree
115 C8 Ryd(3p) 0.001352530 - 0.599627539 Hartree
116 C8 Ryd(3d) 0.001411091 - 2.203658205 Hartree
117 C8 Ryd(3d) 0.000521370 - 1.940466419 Hartree
118 C8 Ryd(3d) 0.001013057 - 2.203856402 Hartree
119 C8 Ryd(3d) 0.000330122 - 1.854471587 Hartree
120 C8 Ryd(3d) 0.000916996 - 2.056005853 Hartree
121 H9 Val(1s) 0.759032635 - 0.095346370 Hartree
122 H9 Ryd(2s) 0.001171682 - 0.660207244 Hartree
123 H10 Val(1s) 0.765694106 - 0.100774075 Hartree
124 H10 Ryd(2s) 0.001035808 - 0.671516712 Hartree
125 H11 Val(1s) 0.757641506 - 0.097053776 Hartree
126 H11 Ryd(2s) 0.001111940 - 0.659704621 Hartree
127 H12 Val(1s) 0.770802910 - 0.116167349 Hartree
128 H12 Ryd(2s) 0.001261902 - 0.677134252 Hartree
129 H13 Val(1s) 0.775346469 - 0.103690043 Hartree
130 H13 Ryd(2s) 0.001395685 - 0.632081175 Hartree
131 H14 Val(1s) 0.768380559 - 0.107204179 Hartree
132 H14 Ryd(2s) 0.001257636 - 0.624935449 Hartree
133 H15 Val(1s) 0.768380559 - 0.107204179 Hartree
134 H15 Ryd(2s) 0.001257636 - 0.624935449 Hartree
135 H16 Val(1s) 0.775346469 - 0.103690043 Hartree
136 H16 Ryd(2s) 0.001395685 - 0.632081175 Hartree
137 H17 Val(1s) 0.770802910 - 0.116167349 Hartree
138 H17 Ryd(2s) 0.001261902 - 0.677134252 Hartree
139 H18 Val(1s) 0.757641506 - 0.097053776 Hartree
140 H18 Ryd(2s) 0.001111940 - 0.659704621 Hartree
141 H19 Val(1s) 0.759032635 - 0.095346370 Hartree
142 H19 Ryd(2s) 0.001171682 - 0.660207244 Hartree
143 H20 Val(1s) 0.765694106 - 0.100774075 Hartree
144 H20 Ryd(2s) 0.001035808 - 0.671516712 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994516 - -10.180890459 Hartree
2 CR(1)C2 s(100.00%) 1.999996304 - -10.183515934 Hartree
3 CR(1)C3 s(100.00%) 1.999996287 - -10.180844090 Hartree
4 CR(1)C4 s(100.00%) 1.999996356 - -10.184148933 Hartree
5 CR(1)C5 s(100.00%) 1.999996356 - -10.184148933 Hartree
6 CR(1)C6 s(100.00%) 1.999996287 - -10.180844090 Hartree
7 CR(1)C7 s(100.00%) 1.999996304 - -10.183515934 Hartree
8 CR(1)C8 s(100.00%) 1.999994516 - -10.180890459 Hartree
9 BD(1)C1(C2) 1s(29.10%)p2.43(70.85%)d0.00(0.06%) 1.007605471 - -0.049804754 Hartree
10 BD(1)C2(C1) 2s(32.98%)p2.03(66.96%)d0.00(0.05%) 0.988584665 - -0.036564501 Hartree
11 BD(1)C1(H18) 1s(23.43%)p3.26(76.48%)d0.00(0.08%) 1.232150285 - -0.111600320 Hartree
12 BD(1)H18(C1) 18s(100.00%) 0.757639099 - 0.098092633 Hartree
13 BD(1)C1(H19) 1s(23.38%)p3.27(76.54%)d0.00(0.08%) 1.230395024 - -0.111654179 Hartree
14 BD(1)H19(C1) 19s(100.00%) 0.759029920 - 0.096446922 Hartree
15 BD(1)C1(H20) 1s(24.11%)p3.14(75.81%)d0.00(0.08%) 1.232487710 - -0.109914053 Hartree
16 BD(1)H20(C1) 20s(100.00%) 0.765692822 - 0.101523731 Hartree
17 BD(1)C2(C3) 2s(38.32%)p1.61(61.61%)d0.00(0.07%) 0.991974676 - 0.045984239 Hartree
18 BD(1)C3(C2) 3s(38.70%)p1.58(61.24%)d0.00(0.06%) 1.007589778 - 0.033797099 Hartree
19 BD(2)C2(C3) 2s(0.49%)p99.99(99.44%)d0.15(0.07%) 0.970041458 - -0.090005962 Hartree
20 BD(2)C3(C2) 3s(0.38%)p99.99(99.56%)d0.14(0.06%) 1.032313791 - -0.090749387 Hartree
21 BD(1)C2(H17) 2s(28.19%)p2.54(71.72%)d0.00(0.09%) 1.225008584 - -0.096716297 Hartree
22 BD(1)H17(C2) 17s(100.00%) 0.770796509 - 0.117791876 Hartree
23 BD(1)C3(C4) 3s(33.96%)p1.94(65.98%)d0.00(0.06%) 1.002835640 - -0.018211994 Hartree
24 BD(1)C4(C3) 4s(34.30%)p1.91(65.64%)d0.00(0.06%) 0.998133706 - -0.019784799 Hartree
25 BD(1)C3(H16) 3s(26.95%)p2.71(72.97%)d0.00(0.08%) 1.218850567 - -0.096815116 Hartree
26 BD(1)H16(C3) 16s(100.00%) 0.775340541 - 0.105208354 Hartree
27 BD(1)C4(C5) 4s(39.19%)p1.55(60.75%)d0.00(0.06%) 0.999626422 - 0.037037857 Hartree
28 BD(1)C5(C4) 5s(39.19%)p1.55(60.75%)d0.00(0.06%) 0.999626422 - 0.037037857 Hartree
29 BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.010058480 - -0.091438091 Hartree
30 BD(2)C5(C4) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.010058480 - -0.091438091 Hartree
31 BD(1)C4(H15) 4s(26.49%)p2.77(73.43%)d0.00(0.09%) 1.217887420 - -0.091842948 Hartree
32 BD(1)H15(C4) 15s(100.00%) 0.768378057 - 0.108207122 Hartree
33 BD(1)C5(C6) 5s(34.30%)p1.91(65.64%)d0.00(0.06%) 0.998133706 - -0.019784799 Hartree
34 BD(1)C6(C5) 6s(33.96%)p1.94(65.98%)d0.00(0.06%) 1.002835640 - -0.018211994 Hartree
35 BD(1)C5(H14) 5s(26.49%)p2.77(73.43%)d0.00(0.09%) 1.217887420 - -0.091842948 Hartree
36 BD(1)H14(C5) 14s(100.00%) 0.768378057 - 0.108207122 Hartree
37 BD(1)C6(C7) 6s(38.70%)p1.58(61.24%)d0.00(0.06%) 1.007589778 - 0.033797099 Hartree
38 BD(1)C7(C6) 7s(38.32%)p1.61(61.61%)d0.00(0.07%) 0.991974676 - 0.045984239 Hartree
39 BD(2)C6(C7) 6s(0.38%)p99.99(99.56%)d0.14(0.06%) 1.032313791 - -0.090749387 Hartree
40 BD(2)C7(C6) 7s(0.49%)p99.99(99.44%)d0.15(0.07%) 0.970041458 - -0.090005962 Hartree
41 BD(1)C6(H13) 6s(26.95%)p2.71(72.97%)d0.00(0.08%) 1.218850567 - -0.096815116 Hartree
42 BD(1)H13(C6) 13s(100.00%) 0.775340541 - 0.105208354 Hartree
43 BD(1)C7(C8) 7s(32.98%)p2.03(66.96%)d0.00(0.05%) 0.988584665 - -0.036564501 Hartree
44 BD(1)C8(C7) 8s(29.10%)p2.43(70.85%)d0.00(0.06%) 1.007605471 - -0.049804754 Hartree
45 BD(1)C7(H12) 7s(28.19%)p2.54(71.72%)d0.00(0.09%) 1.225008584 - -0.096716297 Hartree
46 BD(1)H12(C7) 12s(100.00%) 0.770796509 - 0.117791876 Hartree
47 BD(1)C8(H9) 8s(23.38%)p3.27(76.54%)d0.00(0.08%) 1.230395024 - -0.111654179 Hartree
48 BD(1)H9(C8) 9s(100.00%) 0.759029920 - 0.096446922 Hartree
49 BD(1)C8(H10) 8s(24.11%)p3.14(75.81%)d0.00(0.08%) 1.232487710 - -0.109914053 Hartree
50 BD(1)H10(C8) 10s(100.00%) 0.765692822 - 0.101523731 Hartree
51 BD(1)C8(H11) 8s(23.43%)p3.26(76.48%)d0.00(0.08%) 1.232150285 - -0.111600320 Hartree
52 BD(1)H11(C8) 11s(100.00%) 0.757639099 - 0.098092633 Hartree
53 RY(1)C1 s(0.32%)p99.99(93.41%)d19.60(6.27%) 0.002591159 - 0.770331491 Hartree
54 RY(2)C1 s(0.24%)p86.36(20.41%)d99.99(79.36%) 0.000562914 - 1.794170485 Hartree
55 RY(3)C1 s(14.62%)p5.49(80.32%)d0.35(5.05%) 0.000248636 - 0.753166704 Hartree
56 RY(4)C1 s(6.29%)p11.36(71.45%)d3.54(22.26%) 0.000031530 - 1.134287355 Hartree
57 RY(5)C1 s(56.63%)p0.15(8.69%)d0.61(34.68%) 0.000024076 - 2.577942942 Hartree
58 RY(6)C1 s(68.12%)p0.20(13.33%)d0.27(18.55%) 0.000004494 - 1.451166065 Hartree
59 RY(7)C1 s(14.26%)p0.30(4.23%)d5.71(81.50%) 0.000002663 - 2.389783284 Hartree
60 RY(8)C1 s(30.56%)p0.03(0.84%)d2.25(68.61%) 0.000000329 - 2.712698056 Hartree
61 RY(9)C1 s(1.98%)p0.69(1.36%)d48.79(96.66%) 0.000000098 - 1.934694915 Hartree
62 RY(10)C1 s(6.96%)p0.90(6.28%)d12.46(86.76%) 0.000000651 - 2.060493171 Hartree
63 RY(1)C2 s(1.76%)p51.25(90.03%)d4.67(8.21%) 0.003892528 - 1.175198524 Hartree
64 RY(2)C2 s(3.25%)p27.50(89.52%)d2.22(7.22%) 0.001975297 - 0.799768544 Hartree
65 RY(3)C2 s(2.62%)p33.34(87.18%)d3.90(10.20%) 0.001611715 - 0.807206882 Hartree
66 RY(4)C2 s(36.24%)p0.12(4.28%)d1.64(59.48%) 0.000238246 - 1.910417807 Hartree
67 RY(5)C2 s(11.45%)p1.05(12.07%)d6.68(76.48%) 0.000126990 - 1.745364903 Hartree
68 RY(6)C2 s(51.21%)p0.05(2.55%)d0.90(46.24%) 0.000094244 - 2.676212475 Hartree
69 RY(7)C2 s(23.33%)p0.41(9.52%)d2.88(67.15%) 0.000032896 - 1.774606621 Hartree
70 RY(8)C2 s(16.15%)p0.09(1.48%)d5.10(82.37%) 0.000003697 - 2.382428343 Hartree
71 RY(9)C2 s(52.15%)p0.07(3.51%)d0.85(44.34%) 0.000002536 - 2.892470278 Hartree
72 RY(10)C2 s(1.85%)p0.07(0.12%)d52.85(98.02%) 0.000000947 - 2.102449599 Hartree
73 RY(1)C3 s(1.16%)p80.41(93.30%)d4.78(5.54%) 0.005317731 - 1.150873982 Hartree
74 RY(2)C3 s(1.13%)p82.95(93.63%)d4.65(5.24%) 0.002472212 - 0.795768873 Hartree
75 RY(3)C3 s(1.16%)p52.18(60.71%)d32.77(38.13%) 0.000845329 - 1.196822032 Hartree
76 RY(4)C3 s(12.27%)p1.77(21.67%)d5.38(66.06%) 0.000268297 - 1.831826710 Hartree
77 RY(5)C3 s(80.61%)p0.13(10.12%)d0.12(9.27%) 0.000167418 - 1.105397800 Hartree
78 RY(6)C3 s(6.48%)p2.07(13.44%)d12.35(80.08%) 0.000082393 - 2.141629871 Hartree
79 RY(7)C3 s(84.78%)p0.02(1.90%)d0.16(13.32%) 0.000038532 - 3.736478239 Hartree
80 RY(8)C3 s(5.96%)p0.73(4.36%)d15.05(89.68%) 0.000007408 - 2.433513135 Hartree
81 RY(9)C3 s(0.81%)p1.34(1.08%)d99.99(98.12%) 0.000002463 - 2.081937581 Hartree
82 RY(10)C3 s(5.65%)p0.01(0.05%)d16.69(94.30%) 0.000000235 - 1.971244694 Hartree
83 RY(1)C4 s(0.23%)p99.99(95.35%)d18.93(4.42%) 0.005492030 - 1.118817153 Hartree
84 RY(2)C4 s(1.93%)p48.76(94.34%)d1.93(3.73%) 0.002442031 - 0.810124373 Hartree
85 RY(3)C4 s(0.06%)p99.99(73.14%)d99.99(26.80%) 0.001059656 - 1.040462125 Hartree
86 RY(4)C4 s(9.20%)p1.67(15.36%)d8.20(75.44%) 0.000420749 - 1.844994529 Hartree
87 RY(5)C4 s(79.72%)p0.04(3.40%)d0.21(16.88%) 0.000122193 - 1.147692828 Hartree
88 RY(6)C4 s(9.49%)p1.07(10.16%)d8.47(80.36%) 0.000108571 - 1.958482220 Hartree
89 RY(7)C4 s(83.92%)p0.01(0.96%)d0.18(15.12%) 0.000043445 - 4.029658661 Hartree
90 RY(8)C4 s(13.86%)p0.26(3.54%)d5.96(82.60%) 0.000002516 - 2.468239925 Hartree
91 RY(9)C4 s(0.09%)p1.94(0.16%)d99.99(99.75%) 0.000000708 - 2.149422733 Hartree
92 RY(10)C4 s(1.52%)p2.52(3.83%)d62.37(94.65%) 0.000000456 - 1.864406041 Hartree
93 RY(1)C5 s(0.23%)p99.99(95.35%)d18.93(4.42%) 0.005492030 - 1.118817153 Hartree
94 RY(2)C5 s(1.93%)p48.76(94.34%)d1.93(3.73%) 0.002442031 - 0.810124373 Hartree
95 RY(3)C5 s(0.06%)p99.99(73.14%)d99.99(26.80%) 0.001059656 - 1.040462125 Hartree
96 RY(4)C5 s(9.20%)p1.67(15.36%)d8.20(75.44%) 0.000420749 - 1.844994528 Hartree
97 RY(5)C5 s(79.72%)p0.04(3.40%)d0.21(16.88%) 0.000122193 - 1.147692827 Hartree
98 RY(6)C5 s(9.49%)p1.07(10.16%)d8.47(80.36%) 0.000108571 - 1.958482221 Hartree
99 RY(7)C5 s(83.92%)p0.01(0.96%)d0.18(15.12%) 0.000043445 - 4.029658661 Hartree
100 RY(8)C5 s(13.86%)p0.26(3.54%)d5.96(82.60%) 0.000002516 - 2.468239924 Hartree
101 RY(9)C5 s(0.09%)p1.94(0.16%)d99.99(99.75%) 0.000000708 - 2.149422732 Hartree
102 RY(10)C5 s(1.52%)p2.52(3.83%)d62.37(94.65%) 0.000000456 - 1.864406043 Hartree
103 RY(1)C6 s(1.16%)p80.41(93.30%)d4.78(5.54%) 0.005317731 - 1.150873982 Hartree
104 RY(2)C6 s(1.13%)p82.95(93.63%)d4.65(5.24%) 0.002472212 - 0.795768873 Hartree
105 RY(3)C6 s(1.16%)p52.18(60.71%)d32.77(38.13%) 0.000845329 - 1.196822032 Hartree
106 RY(4)C6 s(12.27%)p1.77(21.67%)d5.38(66.06%) 0.000268297 - 1.831826710 Hartree
107 RY(5)C6 s(80.61%)p0.13(10.12%)d0.12(9.27%) 0.000167418 - 1.105397800 Hartree
108 RY(6)C6 s(6.48%)p2.07(13.44%)d12.35(80.08%) 0.000082393 - 2.141629871 Hartree
109 RY(7)C6 s(84.78%)p0.02(1.90%)d0.16(13.32%) 0.000038532 - 3.736478240 Hartree
110 RY(8)C6 s(5.96%)p0.73(4.36%)d15.05(89.68%) 0.000007408 - 2.433513134 Hartree
111 RY(9)C6 s(0.81%)p1.34(1.08%)d99.99(98.12%) 0.000002463 - 2.081937581 Hartree
112 RY(10)C6 s(5.65%)p0.01(0.05%)d16.69(94.30%) 0.000000235 - 1.971244694 Hartree
113 RY(1)C7 s(1.76%)p51.25(90.03%)d4.67(8.21%) 0.003892528 - 1.175198524 Hartree
114 RY(2)C7 s(3.25%)p27.50(89.52%)d2.22(7.22%) 0.001975297 - 0.799768544 Hartree
115 RY(3)C7 s(2.62%)p33.34(87.18%)d3.90(10.20%) 0.001611715 - 0.807206882 Hartree
116 RY(4)C7 s(36.24%)p0.12(4.28%)d1.64(59.48%) 0.000238246 - 1.910417806 Hartree
117 RY(5)C7 s(11.45%)p1.05(12.07%)d6.68(76.48%) 0.000126990 - 1.745364903 Hartree
118 RY(6)C7 s(51.21%)p0.05(2.55%)d0.90(46.24%) 0.000094244 - 2.676212475 Hartree
119 RY(7)C7 s(23.33%)p0.41(9.52%)d2.88(67.15%) 0.000032896 - 1.774606621 Hartree
120 RY(8)C7 s(16.15%)p0.09(1.48%)d5.10(82.37%) 0.000003697 - 2.382428349 Hartree
121 RY(9)C7 s(52.15%)p0.07(3.51%)d0.85(44.34%) 0.000002536 - 2.892470274 Hartree
122 RY(10)C7 s(1.85%)p0.07(0.12%)d52.85(98.02%) 0.000000947 - 2.102449597 Hartree
123 RY(1)C8 s(0.32%)p99.99(93.41%)d19.60(6.27%) 0.002591159 - 0.770331491 Hartree
124 RY(2)C8 s(0.24%)p86.36(20.41%)d99.99(79.36%) 0.000562914 - 1.794170485 Hartree
125 RY(3)C8 s(14.62%)p5.49(80.32%)d0.35(5.05%) 0.000248636 - 0.753166704 Hartree
126 RY(4)C8 s(6.29%)p11.36(71.45%)d3.54(22.26%) 0.000031530 - 1.134287356 Hartree
127 RY(5)C8 s(56.63%)p0.15(8.69%)d0.61(34.68%) 0.000024076 - 2.577942939 Hartree
128 RY(6)C8 s(68.12%)p0.20(13.33%)d0.27(18.55%) 0.000004494 - 1.451166067 Hartree
129 RY(7)C8 s(14.26%)p0.30(4.23%)d5.71(81.50%) 0.000002663 - 2.389783282 Hartree
130 RY(8)C8 s(30.56%)p0.03(0.84%)d2.25(68.61%) 0.000000329 - 2.712698068 Hartree
131 RY(9)C8 s(1.98%)p0.69(1.36%)d48.79(96.66%) 0.000000098 - 1.934694920 Hartree
132 RY(10)C8 s(6.96%)p0.90(6.28%)d12.46(86.76%) 0.000000651 - 2.060493156 Hartree
133 RY(1)H9 s(100.00%) 0.001174397 - 0.659106693 Hartree
134 RY(1)H10 s(100.00%) 0.001037091 - 0.670767057 Hartree
135 RY(1)H11 s(100.00%) 0.001114347 - 0.658665764 Hartree
136 RY(1)H12 s(100.00%) 0.001268303 - 0.675509726 Hartree
137 RY(1)H13 s(100.00%) 0.001401613 - 0.630562863 Hartree
138 RY(1)H14 s(100.00%) 0.001260139 - 0.623932505 Hartree
139 RY(1)H15 s(100.00%) 0.001260139 - 0.623932505 Hartree
140 RY(1)H16 s(100.00%) 0.001401613 - 0.630562863 Hartree
141 RY(1)H17 s(100.00%) 0.001268303 - 0.675509726 Hartree
142 RY(1)H18 s(100.00%) 0.001114347 - 0.658665764 Hartree
143 RY(1)H19 s(100.00%) 0.001174397 - 0.659106693 Hartree
144 RY(1)H20 s(100.00%) 0.001037091 - 0.670767057 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994516 - -10.180890459 Hartree
2 CR(1)C2 2 1.999996304 - -10.183515934 Hartree
3 CR(1)C3 3 1.999996287 - -10.180844090 Hartree
4 CR(1)C4 4 1.999996356 - -10.184148933 Hartree
5 CR(1)C5 5 1.999996356 - -10.184148933 Hartree
6 CR(1)C6 6 1.999996287 - -10.180844090 Hartree
7 CR(1)C7 7 1.999996304 - -10.183515934 Hartree
8 CR(1)C8 8 1.999994516 - -10.180890459 Hartree
9 BD(1)C1-C2 9, 10 1.987678008 - -0.529678043 Hartree
10 BD(1)C1-H18 11, 12 1.979449769 - -0.462257264 Hartree
11 BD(1)C1-H19 13, 14 1.978865758 - -0.462433867 Hartree
12 BD(1)C1-H20 15, 16 1.991022955 - -0.464435819 Hartree
13 BD(1)C2-C3 17, 18 1.985520283 - -0.595259237 Hartree
14 BD(2)C2-C3 19, 20 1.918063032 - -0.255368872 Hartree
15 BD(1)C2-H17 21, 22 1.978659850 - -0.468029720 Hartree
16 BD(1)C3-C4 23, 24 1.980712571 - -0.545301424 Hartree
17 BD(1)C3-H16 25, 26 1.976953992 - -0.464487931 Hartree
18 BD(1)C4-C5 27, 28 1.983490814 - -0.597063947 Hartree
19 BD(2)C4-C5 29, 30 1.899656509 - -0.248681368 Hartree
20 BD(1)C4-H15 31, 32 1.973565476 - -0.461118931 Hartree
21 BD(1)C5-C6 33, 34 1.980712571 - -0.545301424 Hartree
22 BD(1)C5-H14 35, 36 1.973565476 - -0.461118931 Hartree
23 BD(1)C6-C7 37, 38 1.985520283 - -0.595259237 Hartree
24 BD(2)C6-C7 39, 40 1.918063032 - -0.255368872 Hartree
25 BD(1)C6-H13 41, 42 1.976953992 - -0.464487931 Hartree
26 BD(1)C7-C8 43, 44 1.987678008 - -0.529678043 Hartree
27 BD(1)C7-H12 45, 46 1.978659850 - -0.468029720 Hartree
28 BD(1)C8-H9 47, 48 1.978865758 - -0.462433867 Hartree
29 BD(1)C8-H10 49, 50 1.991022955 - -0.464435819 Hartree
30 BD(1)C8-H11 51, 52 1.979449769 - -0.462257264 Hartree
31 BD*(1)C1-C2 0.008512128 - 0.443308788 Hartree
32 BD*(1)C1-H18 0.010339615 - 0.448749576 Hartree
33 BD*(1)C1-H19 0.010559185 - 0.447226609 Hartree
34 BD*(1)C1-H20 0.007157577 - 0.456045496 Hartree
35 BD*(1)C2-C3 0.014044171 - 0.675040575 Hartree
36 BD*(2)C2-C3 0.084292218 - 0.074613524 Hartree
37 BD*(1)C2-H17 0.017145243 - 0.489105299 Hartree
38 BD*(1)C3-C4 0.020256776 - 0.507304631 Hartree
39 BD*(1)C3-H16 0.017237115 - 0.472881169 Hartree
40 BD*(1)C4-C5 0.015762030 - 0.671139662 Hartree
41 BD*(2)C4-C5 0.120460451 - 0.065805186 Hartree
42 BD*(1)C4-H15 0.012700001 - 0.477483106 Hartree
43 BD*(1)C5-C6 0.020256776 - 0.507304631 Hartree
44 BD*(1)C5-H14 0.012700001 - 0.477483106 Hartree
45 BD*(1)C6-C7 0.014044171 - 0.675040575 Hartree
46 BD*(2)C6-C7 0.084292218 - 0.074613524 Hartree
47 BD*(1)C6-H13 0.017237115 - 0.472881169 Hartree
48 BD*(1)C7-C8 0.008512128 - 0.443308788 Hartree
49 BD*(1)C7-H12 0.017145243 - 0.489105299 Hartree
50 BD*(1)C8-H9 0.010559185 - 0.447226609 Hartree
51 BD*(1)C8-H10 0.007157577 - 0.456045496 Hartree
52 BD*(1)C8-H11 0.010339615 - 0.448749576 Hartree
53 RY(1)C1 53 0.002591159 - 0.770331491 Hartree
54 RY(2)C1 54 0.000562914 - 1.794170485 Hartree
55 RY(3)C1 55 0.000248636 - 0.753166704 Hartree
56 RY(4)C1 56 0.000031530 - 1.134287355 Hartree
57 RY(5)C1 57 0.000024076 - 2.577942942 Hartree
58 RY(6)C1 58 0.000004494 - 1.451166065 Hartree
59 RY(7)C1 59 0.000002663 - 2.389783284 Hartree
60 RY(8)C1 60 0.000000329 - 2.712698056 Hartree
61 RY(9)C1 61 0.000000098 - 1.934694915 Hartree
62 RY(10)C1 62 0.000000651 - 2.060493171 Hartree
63 RY(1)C2 63 0.003892528 - 1.175198524 Hartree
64 RY(2)C2 64 0.001975297 - 0.799768544 Hartree
65 RY(3)C2 65 0.001611715 - 0.807206882 Hartree
66 RY(4)C2 66 0.000238246 - 1.910417807 Hartree
67 RY(5)C2 67 0.000126990 - 1.745364903 Hartree
68 RY(6)C2 68 0.000094244 - 2.676212475 Hartree
69 RY(7)C2 69 0.000032896 - 1.774606621 Hartree
70 RY(8)C2 70 0.000003697 - 2.382428343 Hartree
71 RY(9)C2 71 0.000002536 - 2.892470278 Hartree
72 RY(10)C2 72 0.000000947 - 2.102449599 Hartree
73 RY(1)C3 73 0.005317731 - 1.150873982 Hartree
74 RY(2)C3 74 0.002472212 - 0.795768873 Hartree
75 RY(3)C3 75 0.000845329 - 1.196822032 Hartree
76 RY(4)C3 76 0.000268297 - 1.831826710 Hartree
77 RY(5)C3 77 0.000167418 - 1.105397800 Hartree
78 RY(6)C3 78 0.000082393 - 2.141629871 Hartree
79 RY(7)C3 79 0.000038532 - 3.736478239 Hartree
80 RY(8)C3 80 0.000007408 - 2.433513135 Hartree
81 RY(9)C3 81 0.000002463 - 2.081937581 Hartree
82 RY(10)C3 82 0.000000235 - 1.971244694 Hartree
83 RY(1)C4 83 0.005492030 - 1.118817153 Hartree
84 RY(2)C4 84 0.002442031 - 0.810124373 Hartree
85 RY(3)C4 85 0.001059656 - 1.040462125 Hartree
86 RY(4)C4 86 0.000420749 - 1.844994529 Hartree
87 RY(5)C4 87 0.000122193 - 1.147692828 Hartree
88 RY(6)C4 88 0.000108571 - 1.958482220 Hartree
89 RY(7)C4 89 0.000043445 - 4.029658661 Hartree
90 RY(8)C4 90 0.000002516 - 2.468239925 Hartree
91 RY(9)C4 91 0.000000708 - 2.149422733 Hartree
92 RY(10)C4 92 0.000000456 - 1.864406041 Hartree
93 RY(1)C5 93 0.005492030 - 1.118817153 Hartree
94 RY(2)C5 94 0.002442031 - 0.810124373 Hartree
95 RY(3)C5 95 0.001059656 - 1.040462125 Hartree
96 RY(4)C5 96 0.000420749 - 1.844994528 Hartree
97 RY(5)C5 97 0.000122193 - 1.147692827 Hartree
98 RY(6)C5 98 0.000108571 - 1.958482221 Hartree
99 RY(7)C5 99 0.000043445 - 4.029658661 Hartree
100 RY(8)C5 100 0.000002516 - 2.468239924 Hartree
101 RY(9)C5 101 0.000000708 - 2.149422732 Hartree
102 RY(10)C5 102 0.000000456 - 1.864406043 Hartree
103 RY(1)C6 103 0.005317731 - 1.150873982 Hartree
104 RY(2)C6 104 0.002472212 - 0.795768873 Hartree
105 RY(3)C6 105 0.000845329 - 1.196822032 Hartree
106 RY(4)C6 106 0.000268297 - 1.831826710 Hartree
107 RY(5)C6 107 0.000167418 - 1.105397800 Hartree
108 RY(6)C6 108 0.000082393 - 2.141629871 Hartree
109 RY(7)C6 109 0.000038532 - 3.736478240 Hartree
110 RY(8)C6 110 0.000007408 - 2.433513134 Hartree
111 RY(9)C6 111 0.000002463 - 2.081937581 Hartree
112 RY(10)C6 112 0.000000235 - 1.971244694 Hartree
113 RY(1)C7 113 0.003892528 - 1.175198524 Hartree
114 RY(2)C7 114 0.001975297 - 0.799768544 Hartree
115 RY(3)C7 115 0.001611715 - 0.807206882 Hartree
116 RY(4)C7 116 0.000238246 - 1.910417806 Hartree
117 RY(5)C7 117 0.000126990 - 1.745364903 Hartree
118 RY(6)C7 118 0.000094244 - 2.676212475 Hartree
119 RY(7)C7 119 0.000032896 - 1.774606621 Hartree
120 RY(8)C7 120 0.000003697 - 2.382428349 Hartree
121 RY(9)C7 121 0.000002536 - 2.892470274 Hartree
122 RY(10)C7 122 0.000000947 - 2.102449597 Hartree
123 RY(1)C8 123 0.002591159 - 0.770331491 Hartree
124 RY(2)C8 124 0.000562914 - 1.794170485 Hartree
125 RY(3)C8 125 0.000248636 - 0.753166704 Hartree
126 RY(4)C8 126 0.000031530 - 1.134287356 Hartree
127 RY(5)C8 127 0.000024076 - 2.577942939 Hartree
128 RY(6)C8 128 0.000004494 - 1.451166067 Hartree
129 RY(7)C8 129 0.000002663 - 2.389783282 Hartree
130 RY(8)C8 130 0.000000329 - 2.712698068 Hartree
131 RY(9)C8 131 0.000000098 - 1.934694920 Hartree
132 RY(10)C8 132 0.000000651 - 2.060493156 Hartree
133 RY(1)H9 133 0.001174397 - 0.659106693 Hartree
134 RY(1)H10 134 0.001037091 - 0.670767057 Hartree
135 RY(1)H11 135 0.001114347 - 0.658665764 Hartree
136 RY(1)H12 136 0.001268303 - 0.675509726 Hartree
137 RY(1)H13 137 0.001401613 - 0.630562863 Hartree
138 RY(1)H14 138 0.001260139 - 0.623932505 Hartree
139 RY(1)H15 139 0.001260139 - 0.623932505 Hartree
140 RY(1)H16 140 0.001401613 - 0.630562863 Hartree
141 RY(1)H17 141 0.001268303 - 0.675509726 Hartree
142 RY(1)H18 142 0.001114347 - 0.658665764 Hartree
143 RY(1)H19 143 0.001174397 - 0.659106693 Hartree
144 RY(1)H20 144 0.001037091 - 0.670767057 Hartree

Quote

DESK: A WASTEBASKET WITH DRAWERS.