WebMO Job Summary

514262: C6H12O2 n-butyl acetate (180°), 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 -386.322862752 Hartree
Dipole Moment 4.4480 Debye
Server batch (527302)
CPU time 127.8 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.6427852 0.22157946348
b 0.7083976 0.02362960045
c 0.6531381 0.02178634194

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -19.18368 Ha
2 - 2 - -19.12383 Ha
3 - 2 - -10.31278 Ha
4 - 2 - -10.25219 Ha
5 - 2 - -10.2017 Ha
6 - 2 - -10.19485 Ha
7 - 2 - -10.1927 Ha
8 - 2 - -10.18241 Ha
9 - 2 - -1.08941 Ha
10 - 2 - -1.0092 Ha
11 - 2 - -0.8086 Ha
12 - 2 - -0.75163 Ha
13 - 2 - -0.73842 Ha
14 - 2 - -0.65301 Ha
15 - 2 - -0.59428 Ha
16 - 2 - -0.56708 Ha
17 - 2 - -0.50589 Ha
18 - 2 - -0.50022 Ha
19 - 2 - -0.46432 Ha
20 - 2 - -0.462 Ha
21 - 2 - -0.43283 Ha
22 - 2 - -0.42837 Ha
23 - 2 - -0.41116 Ha
24 - 2 - -0.39807 Ha
25 - 2 - -0.38784 Ha
26 - 2 - -0.36836 Ha
27 - 2 - -0.35836 Ha
28 - 2 - -0.34728 Ha
29 - 2 - -0.33869 Ha
30 - 2 - -0.33592 Ha
31 - 2 - -0.28854 Ha
32 - 2 - -0.26138 Ha
33 - 0 - 0.01693 Ha
34 - 0 - 0.07182 Ha
35 - 0 - 0.08551 Ha
36 - 0 - 0.10597 Ha
37 - 0 - 0.11846 Ha
38 - 0 - 0.13618 Ha
39 - 0 - 0.1426 Ha
40 - 0 - 0.14262 Ha
41 - 0 - 0.15393 Ha
42 - 0 - 0.1684 Ha
43 - 0 - 0.18271 Ha
44 - 0 - 0.18892 Ha
45 - 0 - 0.19327 Ha
46 - 0 - 0.20161 Ha
47 - 0 - 0.23174 Ha
48 - 0 - 0.23727 Ha
49 - 0 - 0.2499 Ha
50 - 0 - 0.26382 Ha
51 - 0 - 0.33853 Ha
52 - 0 - 0.34871 Ha
53 - 0 - 0.47468 Ha
54 - 0 - 0.48382 Ha
55 - 0 - 0.51682 Ha
56 - 0 - 0.52137 Ha
57 - 0 - 0.5402 Ha
58 - 0 - 0.55349 Ha
59 - 0 - 0.56354 Ha
60 - 0 - 0.58554 Ha
61 - 0 - 0.59652 Ha
62 - 0 - 0.62764 Ha
63 - 0 - 0.63027 Ha
64 - 0 - 0.68124 Ha
65 - 0 - 0.68305 Ha
66 - 0 - 0.68476 Ha
67 - 0 - 0.71127 Ha
68 - 0 - 0.74999 Ha
69 - 0 - 0.79124 Ha
70 - 0 - 0.8105 Ha
71 - 0 - 0.82012 Ha
72 - 0 - 0.84396 Ha
73 - 0 - 0.85755 Ha
74 - 0 - 0.86906 Ha
75 - 0 - 0.8922 Ha
76 - 0 - 0.89794 Ha
77 - 0 - 0.90828 Ha
78 - 0 - 0.91134 Ha
79 - 0 - 0.92542 Ha
80 - 0 - 0.93753 Ha
81 - 0 - 0.95497 Ha
82 - 0 - 0.96492 Ha
83 - 0 - 0.98119 Ha
84 - 0 - 0.98988 Ha
85 - 0 - 1.01789 Ha
86 - 0 - 1.05294 Ha
87 - 0 - 1.08586 Ha
88 - 0 - 1.12747 Ha
89 - 0 - 1.20949 Ha
90 - 0 - 1.26084 Ha
91 - 0 - 1.34135 Ha
92 - 0 - 1.36001 Ha
93 - 0 - 1.4018 Ha
94 - 0 - 1.42317 Ha
95 - 0 - 1.43623 Ha
96 - 0 - 1.46987 Ha
97 - 0 - 1.5122 Ha
98 - 0 - 1.56757 Ha
99 - 0 - 1.63339 Ha
100 - 0 - 1.668 Ha
101 - 0 - 1.71227 Ha
102 - 0 - 1.76818 Ha
103 - 0 - 1.77418 Ha
104 - 0 - 1.80083 Ha
105 - 0 - 1.80404 Ha
106 - 0 - 1.88322 Ha
107 - 0 - 1.89336 Ha
108 - 0 - 1.90096 Ha
109 - 0 - 1.91099 Ha
110 - 0 - 1.94049 Ha
111 - 0 - 1.96107 Ha
112 - 0 - 1.97107 Ha
113 - 0 - 2.01194 Ha
114 - 0 - 2.01634 Ha
115 - 0 - 2.02949 Ha
116 - 0 - 2.11411 Ha
117 - 0 - 2.13656 Ha
118 - 0 - 2.173 Ha
119 - 0 - 2.21366 Ha
120 - 0 - 2.2432 Ha
121 - 0 - 2.26529 Ha
122 - 0 - 2.27708 Ha
123 - 0 - 2.35761 Ha
124 - 0 - 2.36684 Ha
125 - 0 - 2.39576 Ha
126 - 0 - 2.42899 Ha
127 - 0 - 2.5431 Ha
128 - 0 - 2.55991 Ha
129 - 0 - 2.62097 Ha
130 - 0 - 2.64825 Ha
131 - 0 - 2.6852 Ha
132 - 0 - 2.73148 Ha
133 - 0 - 2.78187 Ha
134 - 0 - 2.92584 Ha
135 - 0 - 3.0133 Ha
136 - 0 - 3.17396 Ha
137 - 0 - 3.97169 Ha
138 - 0 - 4.09802 Ha
139 - 0 - 4.14524 Ha
140 - 0 - 4.17803 Ha
141 - 0 - 4.27333 Ha
142 - 0 - 4.37534 Ha
143 - 0 - 4.45956 Ha
144 - 0 - 4.52435 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.57166  
2 C 0.82910  
3 O -0.55800  
4 C -0.10674  
5 C -0.67770  
6 C -0.46215  
7 C -0.47993  
8 C -0.80278  
9 H 0.26951  
10 H 0.25092  
11 H 0.25092  
12 H 0.20983  
13 H 0.20983  
14 H 0.24272  
15 H 0.24272  
16 H 0.22931  
17 H 0.22931  
18 H 0.23599  
19 H 0.22940  
20 H 0.22940  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 O1 Cor(1s) 1.999997818 - -19.123730159 Hartree
2 O1 Val(2s) 1.703169138 - -0.652043328 Hartree
3 O1 Ryd(3s) 0.000890093 - 1.893531847 Hartree
4 O1 Ryd(4s) 0.000041647 - 3.564477945 Hartree
5 O1 Val(2p) 1.777223541 - -0.245281287 Hartree
6 O1 Ryd(3p) 0.001575302 - 1.192024333 Hartree
7 O1 Val(2p) 1.654608293 - -0.260743649 Hartree
8 O1 Ryd(3p) 0.000544841 - 1.288087689 Hartree
9 O1 Val(2p) 1.418597486 - -0.227998720 Hartree
10 O1 Ryd(3p) 0.000604609 - 1.030310855 Hartree
11 O1 Ryd(3d) 0.004612285 - 2.363559441 Hartree
12 O1 Ryd(3d) 0.000890345 - 1.877491464 Hartree
13 O1 Ryd(3d) 0.003340292 - 1.970801411 Hartree
14 O1 Ryd(3d) 0.004158881 - 2.222172650 Hartree
15 O1 Ryd(3d) 0.001407220 - 2.057463496 Hartree
16 C2 Cor(1s) 1.999995800 - -10.312749724 Hartree
17 C2 Val(2s) 0.789028899 - -0.102347012 Hartree
18 C2 Ryd(3s) 0.005655381 - 1.285937920 Hartree
19 C2 Ryd(4s) 0.000338589 - 3.473411702 Hartree
20 C2 Val(2p) 0.713230219 - 0.040867755 Hartree
21 C2 Ryd(3p) 0.007970466 - 0.706481421 Hartree
22 C2 Val(2p) 0.852588641 - 0.037925734 Hartree
23 C2 Ryd(3p) 0.016066739 - 0.742543688 Hartree
24 C2 Val(2p) 0.772994887 - -0.118607110 Hartree
25 C2 Ryd(3p) 0.001982888 - 0.582695086 Hartree
26 C2 Ryd(3d) 0.002549940 - 2.540817033 Hartree
27 C2 Ryd(3d) 0.002076655 - 2.033442398 Hartree
28 C2 Ryd(3d) 0.001621012 - 2.062763494 Hartree
29 C2 Ryd(3d) 0.004361860 - 2.507927303 Hartree
30 C2 Ryd(3d) 0.000434974 - 2.304036103 Hartree
31 O3 Cor(1s) 1.999997878 - -19.183619036 Hartree
32 O3 Val(2s) 1.619089304 - -0.716245569 Hartree
33 O3 Ryd(3s) 0.001624680 - 1.840941772 Hartree
34 O3 Ryd(4s) 0.000078155 - 3.818402047 Hartree
35 O3 Val(2p) 1.482034989 - -0.301842289 Hartree
36 O3 Ryd(3p) 0.001080255 - 1.429500934 Hartree
37 O3 Val(2p) 1.640634694 - -0.306128714 Hartree
38 O3 Ryd(3p) 0.001685095 - 1.352649701 Hartree
39 O3 Val(2p) 1.801513533 - -0.311500152 Hartree
40 O3 Ryd(3p) 0.002059063 - 1.112395266 Hartree
41 O3 Ryd(3d) 0.001882060 - 2.268711355 Hartree
42 O3 Ryd(3d) 0.000952090 - 1.940839909 Hartree
43 O3 Ryd(3d) 0.001384098 - 1.904980330 Hartree
44 O3 Ryd(3d) 0.002500910 - 2.426027577 Hartree
45 O3 Ryd(3d) 0.001481178 - 2.122926474 Hartree
46 C4 Cor(1s) 1.999994137 - -10.252150149 Hartree
47 C4 Val(2s) 1.032236642 - -0.197943481 Hartree
48 C4 Ryd(3s) 0.002217951 - 1.276376377 Hartree
49 C4 Ryd(4s) 0.000051592 - 4.302972569 Hartree
50 C4 Val(2p) 0.965053326 - -0.070941124 Hartree
51 C4 Ryd(3p) 0.001855649 - 0.788721566 Hartree
52 C4 Val(2p) 0.868771828 - -0.065622832 Hartree
53 C4 Ryd(3p) 0.002811052 - 0.636400716 Hartree
54 C4 Val(2p) 1.225737820 - -0.106746124 Hartree
55 C4 Ryd(3p) 0.001492006 - 0.755104981 Hartree
56 C4 Ryd(3d) 0.001521496 - 2.179512843 Hartree
57 C4 Ryd(3d) 0.000709245 - 1.887309331 Hartree
58 C4 Ryd(3d) 0.002172613 - 2.137117056 Hartree
59 C4 Ryd(3d) 0.001070530 - 2.184247603 Hartree
60 C4 Ryd(3d) 0.001041624 - 2.146691355 Hartree
61 C5 Cor(1s) 1.999994525 - -10.182374346 Hartree
62 C5 Val(2s) 1.108156186 - -0.189639973 Hartree
63 C5 Ryd(3s) 0.000302848 - 1.264117678 Hartree
64 C5 Ryd(4s) 0.000027223 - 4.247807520 Hartree
65 C5 Val(2p) 1.086856588 - -0.057294263 Hartree
66 C5 Ryd(3p) 0.000965595 - 0.575604974 Hartree
67 C5 Val(2p) 1.232853951 - -0.082052971 Hartree
68 C5 Ryd(3p) 0.001757477 - 0.676994505 Hartree
69 C5 Val(2p) 1.241496415 - -0.083870006 Hartree
70 C5 Ryd(3p) 0.001145670 - 0.644194276 Hartree
71 C5 Ryd(3d) 0.001028868 - 2.076617212 Hartree
72 C5 Ryd(3d) 0.000326081 - 1.870069534 Hartree
73 C5 Ryd(3d) 0.001335136 - 2.114675544 Hartree
74 C5 Ryd(3d) 0.000533100 - 2.043874687 Hartree
75 C5 Ryd(3d) 0.000918191 - 2.077964820 Hartree
76 C6 Cor(1s) 1.999994333 - -10.194801319 Hartree
77 C6 Val(2s) 1.042586492 - -0.172307811 Hartree
78 C6 Ryd(3s) 0.000732526 - 1.369672592 Hartree
79 C6 Ryd(4s) 0.000040556 - 4.314465495 Hartree
80 C6 Val(2p) 1.046926162 - -0.054821129 Hartree
81 C6 Ryd(3p) 0.001630142 - 0.690602821 Hartree
82 C6 Val(2p) 1.125441170 - -0.067008216 Hartree
83 C6 Ryd(3p) 0.000904351 - 0.609392423 Hartree
84 C6 Val(2p) 1.237177421 - -0.087325717 Hartree
85 C6 Ryd(3p) 0.002632571 - 0.798525195 Hartree
86 C6 Ryd(3d) 0.000742412 - 2.155400935 Hartree
87 C6 Ryd(3d) 0.000398247 - 1.893718213 Hartree
88 C6 Ryd(3d) 0.001571361 - 2.152968150 Hartree
89 C6 Ryd(3d) 0.000602650 - 2.090765859 Hartree
90 C6 Ryd(3d) 0.000768704 - 2.097668357 Hartree
91 C7 Cor(1s) 1.999994346 - -10.192661322 Hartree
92 C7 Val(2s) 1.048358498 - -0.173438413 Hartree
93 C7 Ryd(3s) 0.001100855 - 1.390988919 Hartree
94 C7 Ryd(4s) 0.000046290 - 4.316367057 Hartree
95 C7 Val(2p) 1.026852068 - -0.056292143 Hartree
96 C7 Ryd(3p) 0.002578373 - 0.703207352 Hartree
97 C7 Val(2p) 1.138830677 - -0.069216695 Hartree
98 C7 Ryd(3p) 0.002012652 - 0.654812932 Hartree
99 C7 Val(2p) 1.252764095 - -0.091393649 Hartree
100 C7 Ryd(3p) 0.003367776 - 0.819092628 Hartree
101 C7 Ryd(3d) 0.000572014 - 2.151804480 Hartree
102 C7 Ryd(3d) 0.000284050 - 1.893434478 Hartree
103 C7 Ryd(3d) 0.001612609 - 2.159835408 Hartree
104 C7 Ryd(3d) 0.000731050 - 2.095529803 Hartree
105 C7 Ryd(3d) 0.000823168 - 2.110794576 Hartree
106 C8 Cor(1s) 1.999994116 - -10.201665654 Hartree
107 C8 Val(2s) 1.146882321 - -0.223459646 Hartree
108 C8 Ryd(3s) 0.000295506 - 1.423125105 Hartree
109 C8 Ryd(4s) 0.000017252 - 4.142629305 Hartree
110 C8 Val(2p) 1.244064109 - -0.108794810 Hartree
111 C8 Ryd(3p) 0.001451104 - 0.755156861 Hartree
112 C8 Val(2p) 1.156973076 - -0.098967347 Hartree
113 C8 Ryd(3p) 0.000895305 - 0.562792399 Hartree
114 C8 Val(2p) 1.247835487 - -0.111168048 Hartree
115 C8 Ryd(3p) 0.000063527 - 0.625076489 Hartree
116 C8 Ryd(3d) 0.000902156 - 2.070422221 Hartree
117 C8 Ryd(3d) 0.000490987 - 1.801169549 Hartree
118 C8 Ryd(3d) 0.001046769 - 2.084718628 Hartree
119 C8 Ryd(3d) 0.000910128 - 2.150060577 Hartree
120 C8 Ryd(3d) 0.000958436 - 2.087187287 Hartree
121 H9 Val(1s) 0.729386052 - 0.107833022 Hartree
122 H9 Ryd(2s) 0.001106944 - 0.636292812 Hartree
123 H10 Val(1s) 0.748391953 - 0.074484763 Hartree
124 H10 Ryd(2s) 0.000683739 - 0.673546442 Hartree
125 H11 Val(1s) 0.748391953 - 0.074484763 Hartree
126 H11 Ryd(2s) 0.000683739 - 0.673546442 Hartree
127 H12 Val(1s) 0.788256272 - 0.066540620 Hartree
128 H12 Ryd(2s) 0.001915463 - 0.668572803 Hartree
129 H13 Val(1s) 0.788256272 - 0.066540620 Hartree
130 H13 Ryd(2s) 0.001915463 - 0.668572803 Hartree
131 H14 Val(1s) 0.755373827 - 0.099617949 Hartree
132 H14 Ryd(2s) 0.001906772 - 0.667821917 Hartree
133 H15 Val(1s) 0.755373827 - 0.099617949 Hartree
134 H15 Ryd(2s) 0.001906772 - 0.667821917 Hartree
135 H16 Val(1s) 0.769048490 - 0.091112294 Hartree
136 H16 Ryd(2s) 0.001642825 - 0.663642674 Hartree
137 H17 Val(1s) 0.769048490 - 0.091112294 Hartree
138 H17 Ryd(2s) 0.001642825 - 0.663642674 Hartree
139 H18 Val(1s) 0.763254951 - 0.099868524 Hartree
140 H18 Ryd(2s) 0.000755485 - 0.649885445 Hartree
141 H19 Val(1s) 0.769603738 - 0.095766633 Hartree
142 H19 Ryd(2s) 0.001000213 - 0.663551946 Hartree
143 H20 Val(1s) 0.769603738 - 0.095766633 Hartree
144 H20 Ryd(2s) 0.001000213 - 0.663551946 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)O1 s(100.00%) 1.999997818 - -19.123730159 Hartree
2 CR(1)C2 s(100.00%) 1.999995800 - -10.312749724 Hartree
3 CR(1)O3 s(100.00%) 1.999997878 - -19.183619036 Hartree
4 CR(1)C4 s(100.00%) 1.999994137 - -10.252150149 Hartree
5 CR(1)C5 s(100.00%) 1.999994525 - -10.182374346 Hartree
6 CR(1)C6 s(100.00%) 1.999994333 - -10.194801319 Hartree
7 CR(1)C7 s(100.00%) 1.999994346 - -10.192661322 Hartree
8 CR(1)C8 s(100.00%) 1.999994116 - -10.201665654 Hartree
9 LP(1)O1 s(58.15%)p0.72(41.80%)d0.00(0.05%) 1.978055836 - -0.532805298 Hartree
10 LP(2)O1 s(0.05%)p99.99(99.73%)d4.51(0.22%) 1.845282187 - -0.240253594 Hartree
11 LP(1)O3 s(38.06%)p1.63(61.86%)d0.00(0.08%) 1.959327932 - -0.477385753 Hartree
12 LP(2)O3 s(0.00%)p1.00(99.88%)d0.00(0.12%) 1.803669081 - -0.312574969 Hartree
13 BD(1)O1(C2) 1s(41.79%)p1.38(57.85%)d0.01(0.37%) 1.322602408 - -0.381473012 Hartree
14 BD(1)C2(O1) 2s(33.82%)p1.95(66.03%)d0.00(0.15%) 0.690249250 - 0.109435527 Hartree
15 BD(2)O1(C2) 1s(0.00%)p1.00(99.70%)d0.00(0.30%) 1.422816182 - -0.228400195 Hartree
16 BD(2)C2(O1) 2s(0.00%)p1.00(99.74%)d0.00(0.26%) 0.773979453 - -0.115936789 Hartree
17 BD(1)C2(O3) 2s(26.60%)p2.75(73.15%)d0.01(0.24%) 0.682490651 - 0.004920432 Hartree
18 BD(1)O3(C2) 3s(32.45%)p2.08(67.41%)d0.00(0.14%) 1.416730507 - -0.431590790 Hartree
19 BD(1)C2(C8) 2s(39.47%)p1.53(60.46%)d0.00(0.07%) 0.988132924 - -0.096989498 Hartree
20 BD(1)C8(C2) 8s(26.15%)p2.82(73.78%)d0.00(0.07%) 1.068969757 - -0.112311408 Hartree
21 BD(1)O3(C4) 3s(29.44%)p2.39(70.44%)d0.00(0.13%) 1.371443195 - -0.412706343 Hartree
22 BD(1)C4(O3) 4s(19.18%)p4.20(80.61%)d0.01(0.21%) 0.643508777 - -0.047229874 Hartree
23 BD(1)C4(C7) 4s(29.99%)p2.33(69.96%)d0.00(0.05%) 1.009222267 - -0.080762431 Hartree
24 BD(1)C7(C4) 7s(26.64%)p2.75(73.31%)d0.00(0.06%) 0.989164971 - -0.069297906 Hartree
25 BD(1)C4(H12) 4s(25.48%)p2.92(74.42%)d0.00(0.10%) 1.222663904 - -0.144155541 Hartree
26 BD(1)H12(C4) 12s(100.00%) 0.788237958 - 0.069314913 Hartree
27 BD(1)C4(H13) 4s(25.48%)p2.92(74.42%)d0.00(0.10%) 1.222663904 - -0.144155541 Hartree
28 BD(1)H13(C4) 13s(100.00%) 0.788237958 - 0.069314913 Hartree
29 BD(1)C5(C6) 5s(28.56%)p2.50(71.39%)d0.00(0.05%) 0.984044145 - -0.059975263 Hartree
30 BD(1)C6(C5) 6s(27.50%)p2.63(72.45%)d0.00(0.05%) 1.011279347 - -0.068521554 Hartree
31 BD(1)C5(H18) 5s(23.97%)p3.17(75.94%)d0.00(0.09%) 1.231737765 - -0.110963716 Hartree
32 BD(1)H18(C5) 18s(100.00%) 0.763254869 - 0.100059113 Hartree
33 BD(1)C5(H19) 5s(23.73%)p3.21(76.18%)d0.00(0.09%) 1.229160080 - -0.112207809 Hartree
34 BD(1)H19(C5) 19s(100.00%) 0.769602646 - 0.096462793 Hartree
35 BD(1)C5(H20) 5s(23.73%)p3.21(76.18%)d0.00(0.09%) 1.229160080 - -0.112207809 Hartree
36 BD(1)H20(C5) 20s(100.00%) 0.769602646 - 0.096462793 Hartree
37 BD(1)C6(C7) 6s(27.24%)p2.67(72.71%)d0.00(0.05%) 0.989886210 - -0.065703785 Hartree
38 BD(1)C7(C6) 7s(27.67%)p2.61(72.29%)d0.00(0.05%) 1.004007102 - -0.066263460 Hartree
39 BD(1)C6(H16) 6s(22.64%)p3.41(77.27%)d0.00(0.09%) 1.227525424 - -0.115280198 Hartree
40 BD(1)H16(C6) 16s(100.00%) 0.769042779 - 0.092706949 Hartree
41 BD(1)C6(H17) 6s(22.64%)p3.41(77.27%)d0.00(0.09%) 1.227525424 - -0.115280198 Hartree
42 BD(1)H17(C6) 17s(100.00%) 0.769042779 - 0.092706949 Hartree
43 BD(1)C7(H14) 7s(22.87%)p3.37(77.04%)d0.00(0.08%) 1.239039328 - -0.117970692 Hartree
44 BD(1)H14(C7) 14s(100.00%) 0.755365854 - 0.101525974 Hartree
45 BD(1)C7(H15) 7s(22.87%)p3.37(77.04%)d0.00(0.08%) 1.239039328 - -0.117970692 Hartree
46 BD(1)H15(C7) 15s(100.00%) 0.755365854 - 0.101525974 Hartree
47 BD(1)C8(H9) 8s(25.30%)p2.95(74.62%)d0.00(0.08%) 1.260723539 - -0.133552713 Hartree
48 BD(1)H9(C8) 9s(100.00%) 0.729385616 - 0.108292546 Hartree
49 BD(1)C8(H10) 8s(24.26%)p3.12(75.66%)d0.00(0.08%) 1.235430980 - -0.140371642 Hartree
50 BD(1)H10(C8) 10s(100.00%) 0.748391577 - 0.074901106 Hartree
51 BD(1)C8(H11) 8s(24.26%)p3.12(75.66%)d0.00(0.08%) 1.235430980 - -0.140371642 Hartree
52 BD(1)H11(C8) 11s(100.00%) 0.748391577 - 0.074901106 Hartree
53 RY(1)O1 s(0.50%)p99.99(99.02%)d0.98(0.49%) 0.001661280 - 1.181137568 Hartree
54 RY(2)O1 s(0.00%)p1.00(96.89%)d0.03(3.11%) 0.000608315 - 1.038107647 Hartree
55 RY(3)O1 s(72.60%)p0.32(23.08%)d0.06(4.32%) 0.000486309 - 2.016473674 Hartree
56 RY(4)O1 s(43.99%)p0.40(17.47%)d0.88(38.54%) 0.000082121 - 2.380893710 Hartree
57 RY(5)O1 s(18.17%)p2.41(43.78%)d2.09(38.05%) 0.000046036 - 1.590903055 Hartree
58 RY(6)O1 s(1.80%)p4.52(8.15%)d49.92(90.05%) 0.000013801 - 2.028568440 Hartree
59 RY(7)O1 s(0.00%)p1.00(1.31%)d75.09(98.69%) 0.000008120 - 1.839331149 Hartree
60 RY(8)O1 s(0.00%)p1.00(2.10%)d46.71(97.90%) 0.000000114 - 2.001566408 Hartree
61 RY(9)O1 s(57.67%)p0.16(9.02%)d0.58(33.32%) 0.000000332 - 3.407216325 Hartree
62 RY(10)O1 s(5.29%)p0.02(0.12%)d17.88(94.59%) 0.000000930 - 1.972588268 Hartree
63 RY(1)C2 s(19.24%)p4.18(80.34%)d0.02(0.42%) 0.016412256 - 0.778694193 Hartree
64 RY(2)C2 s(0.22%)p99.99(62.58%)d99.99(37.20%) 0.010534373 - 1.386441283 Hartree
65 RY(3)C2 s(0.00%)p1.00(2.49%)d39.17(97.51%) 0.003228163 - 2.086490163 Hartree
66 RY(4)C2 s(3.55%)p7.02(24.90%)d20.18(71.55%) 0.002322783 - 2.032985979 Hartree
67 RY(5)C2 s(34.08%)p0.57(19.39%)d1.37(46.53%) 0.001631645 - 1.707843699 Hartree
68 RY(6)C2 s(0.00%)p1.00(69.18%)d0.45(30.82%) 0.001417168 - 0.998542765 Hartree
69 RY(7)C2 s(56.08%)p0.10(5.84%)d0.68(38.07%) 0.000371274 - 1.666324904 Hartree
70 RY(8)C2 s(85.86%)p0.08(6.85%)d0.08(7.29%) 0.000074872 - 3.624198334 Hartree
71 RY(9)C2 s(0.00%)p1.00(28.59%)d2.50(71.41%) 0.000050657 - 1.591197730 Hartree
72 RY(10)C2 s(1.08%)p0.41(0.44%)d90.99(98.48%) 0.000005682 - 2.323746794 Hartree
73 RY(1)O3 s(25.88%)p2.53(65.47%)d0.33(8.65%) 0.002585419 - 1.163318269 Hartree
74 RY(2)O3 s(0.00%)p1.00(98.92%)d0.01(1.08%) 0.002080649 - 1.098514361 Hartree
75 RY(3)O3 s(65.70%)p0.38(24.93%)d0.14(9.37%) 0.001415204 - 1.873724173 Hartree
76 RY(4)O3 s(0.37%)p99.99(80.51%)d52.14(19.12%) 0.000518745 - 1.918123086 Hartree
77 RY(5)O3 s(0.00%)p1.00(0.43%)d99.99(99.57%) 0.000141264 - 1.979879561 Hartree
78 RY(6)O3 s(57.50%)p0.14(7.97%)d0.60(34.53%) 0.000032871 - 3.347350646 Hartree
79 RY(7)O3 s(6.83%)p0.54(3.70%)d13.09(89.46%) 0.000025531 - 2.216675413 Hartree
80 RY(8)O3 s(0.00%)p1.00(0.77%)d99.99(99.23%) 0.000017790 - 1.880896401 Hartree
81 RY(9)O3 s(34.54%)p0.30(10.35%)d1.60(55.11%) 0.000008213 - 2.548015359 Hartree
82 RY(10)O3 s(9.22%)p0.80(7.38%)d9.04(83.40%) 0.000003702 - 2.189419227 Hartree
83 RY(1)C4 s(18.48%)p3.76(69.51%)d0.65(12.01%) 0.002251530 - 1.014772250 Hartree
84 RY(2)C4 s(4.82%)p19.53(94.10%)d0.22(1.08%) 0.001781011 - 0.771720040 Hartree
85 RY(3)C4 s(0.00%)p1.00(77.06%)d0.30(22.94%) 0.001756320 - 1.170309197 Hartree
86 RY(4)C4 s(27.35%)p0.67(18.20%)d1.99(54.46%) 0.001389586 - 1.630584896 Hartree
87 RY(5)C4 s(0.00%)p1.00(5.04%)d18.83(94.96%) 0.001127989 - 1.876704777 Hartree
88 RY(6)C4 s(42.27%)p0.02(0.83%)d1.35(56.90%) 0.000198190 - 1.842434969 Hartree
89 RY(7)C4 s(12.10%)p1.24(15.02%)d6.02(72.88%) 0.000100146 - 2.041887208 Hartree
90 RY(8)C4 s(0.00%)p1.00(18.03%)d4.55(81.97%) 0.000060156 - 1.727106528 Hartree
91 RY(9)C4 s(69.36%)p0.03(2.17%)d0.41(28.47%) 0.000013270 - 3.554459610 Hartree
92 RY(10)C4 s(25.50%)p0.03(0.64%)d2.90(73.86%) 0.000006324 - 2.639524747 Hartree
93 RY(1)C5 s(1.24%)p70.36(87.00%)d9.52(11.77%) 0.001988347 - 0.915296293 Hartree
94 RY(2)C5 s(0.00%)p1.00(81.27%)d0.23(18.73%) 0.001369401 - 0.954312330 Hartree
95 RY(3)C5 s(69.13%)p0.25(17.04%)d0.20(13.82%) 0.000135256 - 1.664294667 Hartree
96 RY(4)C5 s(21.13%)p3.65(77.10%)d0.08(1.77%) 0.000093433 - 0.744459137 Hartree
97 RY(5)C5 s(0.00%)p1.00(5.14%)d18.46(94.86%) 0.000008677 - 1.783670898 Hartree
98 RY(6)C5 s(14.81%)p0.69(10.28%)d5.06(74.91%) 0.000003612 - 1.738797337 Hartree
99 RY(7)C5 s(69.46%)p0.07(4.78%)d0.37(25.76%) 0.000001126 - 3.312945503 Hartree
100 RY(8)C5 s(1.63%)p1.34(2.18%)d58.90(96.18%) 0.000000450 - 2.125594144 Hartree
101 RY(9)C5 s(0.00%)p1.00(13.71%)d6.29(86.29%) 0.000000835 - 1.886051546 Hartree
102 RY(10)C5 s(22.60%)p0.08(1.80%)d3.34(75.60%) 0.000000120 - 2.448996279 Hartree
103 RY(1)C6 s(0.00%)p1.00(87.01%)d0.15(12.99%) 0.002765691 - 1.069935495 Hartree
104 RY(2)C6 s(9.38%)p8.67(81.32%)d0.99(9.30%) 0.001980528 - 0.921681153 Hartree
105 RY(3)C6 s(6.40%)p10.41(66.62%)d4.22(26.99%) 0.000753706 - 1.104409984 Hartree
106 RY(4)C6 s(0.00%)p1.00(0.08%)d99.99(99.92%) 0.000199852 - 1.856448581 Hartree
107 RY(5)C6 s(27.48%)p0.35(9.74%)d2.28(62.78%) 0.000161803 - 2.228386178 Hartree
108 RY(6)C6 s(7.90%)p2.18(17.25%)d9.48(74.86%) 0.000040338 - 2.044815185 Hartree
109 RY(7)C6 s(63.43%)p0.37(23.59%)d0.20(12.98%) 0.000027457 - 1.275197007 Hartree
110 RY(8)C6 s(72.20%)p0.02(1.16%)d0.37(26.63%) 0.000004896 - 3.464501312 Hartree
111 RY(9)C6 s(0.00%)p1.00(13.04%)d6.67(86.96%) 0.000002802 - 1.914185513 Hartree
112 RY(10)C6 s(13.18%)p0.04(0.49%)d6.55(86.32%) 0.000001288 - 2.276942494 Hartree
113 RY(1)C7 s(0.00%)p1.00(89.08%)d0.12(10.92%) 0.003264878 - 1.055560844 Hartree
114 RY(2)C7 s(0.06%)p99.99(98.44%)d26.27(1.51%) 0.002795474 - 0.740147419 Hartree
115 RY(3)C7 s(17.74%)p4.01(71.09%)d0.63(11.17%) 0.001904685 - 0.971391583 Hartree
116 RY(4)C7 s(72.16%)p0.26(19.00%)d0.12(8.83%) 0.000305761 - 1.332004805 Hartree
117 RY(5)C7 s(0.00%)p1.00(0.11%)d99.99(99.89%) 0.000184934 - 1.867130079 Hartree
118 RY(6)C7 s(20.38%)p0.23(4.63%)d3.68(74.98%) 0.000140376 - 2.447926574 Hartree
119 RY(7)C7 s(8.15%)p0.50(4.08%)d10.77(87.77%) 0.000062122 - 2.152117304 Hartree
120 RY(8)C7 s(0.00%)p1.00(10.92%)d8.16(89.08%) 0.000015405 - 1.945378187 Hartree
121 RY(9)C7 s(54.04%)p0.05(2.55%)d0.80(43.41%) 0.000009014 - 3.132102508 Hartree
122 RY(10)C7 s(27.42%)p0.02(0.42%)d2.63(72.16%) 0.000000797 - 2.633270182 Hartree
123 RY(1)C8 s(1.96%)p46.92(91.82%)d3.18(6.22%) 0.001024095 - 0.912440196 Hartree
124 RY(2)C8 s(32.76%)p1.61(52.65%)d0.45(14.59%) 0.000703418 - 1.086678836 Hartree
125 RY(3)C8 s(0.00%)p1.00(19.64%)d4.09(80.36%) 0.000229519 - 1.786244274 Hartree
126 RY(4)C8 s(2.73%)p11.26(30.75%)d24.35(66.52%) 0.000195968 - 1.537379091 Hartree
127 RY(5)C8 s(67.84%)p0.23(15.33%)d0.25(16.83%) 0.000041099 - 2.326188302 Hartree
128 RY(6)C8 s(0.00%)p1.00(19.00%)d4.26(81.00%) 0.000018055 - 1.605209516 Hartree
129 RY(7)C8 s(0.91%)p3.03(2.75%)d99.99(96.35%) 0.000010246 - 2.108712288 Hartree
130 RY(8)C8 s(0.00%)p1.00(61.47%)d0.63(38.53%) 0.000005683 - 1.114063752 Hartree
131 RY(9)C8 s(67.01%)p0.05(3.66%)d0.44(29.32%) 0.000002259 - 3.089192317 Hartree
132 RY(10)C8 s(26.83%)p0.12(3.20%)d2.61(69.97%) 0.000000564 - 2.120447404 Hartree
133 RY(1)H9 s(100.00%) 0.001107380 - 0.635833287 Hartree
134 RY(1)H10 s(100.00%) 0.000684115 - 0.673130100 Hartree
135 RY(1)H11 s(100.00%) 0.000684115 - 0.673130100 Hartree
136 RY(1)H12 s(100.00%) 0.001933778 - 0.665798511 Hartree
137 RY(1)H13 s(100.00%) 0.001933778 - 0.665798511 Hartree
138 RY(1)H14 s(100.00%) 0.001914745 - 0.665913892 Hartree
139 RY(1)H15 s(100.00%) 0.001914745 - 0.665913892 Hartree
140 RY(1)H16 s(100.00%) 0.001648536 - 0.662048019 Hartree
141 RY(1)H17 s(100.00%) 0.001648536 - 0.662048019 Hartree
142 RY(1)H18 s(100.00%) 0.000755566 - 0.649694856 Hartree
143 RY(1)H19 s(100.00%) 0.001001304 - 0.662855786 Hartree
144 RY(1)H20 s(100.00%) 0.001001304 - 0.662855786 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)O1 145 1.999997818 - -19.123730159 Hartree
2 CR(1)C2 146 1.999995800 - -10.312749724 Hartree
3 CR(1)O3 147 1.999997878 - -19.183619036 Hartree
4 CR(1)C4 148 1.999994137 - -10.252150149 Hartree
5 CR(1)C5 149 1.999994525 - -10.182374346 Hartree
6 CR(1)C6 150 1.999994333 - -10.194801319 Hartree
7 CR(1)C7 151 1.999994346 - -10.192661322 Hartree
8 CR(1)C8 152 1.999994116 - -10.201665654 Hartree
9 LP(1)O1 153 1.978055836 - -0.532805298 Hartree
10 LP(2)O1 154 1.845282187 - -0.240253594 Hartree
11 LP(1)O3 155 1.959327932 - -0.477385753 Hartree
12 LP(2)O3 156 1.803669081 - -0.312574969 Hartree
13 BD(1)O1-C2 157, 158 1.995776456 - -0.907406097 Hartree
14 BD(2)O1-C2 159, 160 1.990857823 - -0.367533235 Hartree
15 BD(1)C2-O3 161, 162 1.992722142 - -0.800170880 Hartree
16 BD(1)C2-C8 163, 164 1.994754601 - -0.580232320 Hartree
17 BD(1)O3-C4 165, 166 1.988655565 - -0.729559383 Hartree
18 BD(1)C4-C7 167, 168 1.985375501 - -0.541306480 Hartree
19 BD(1)C4-H12 169, 170 1.987637402 - -0.502048149 Hartree
20 BD(1)C4-H13 171, 172 1.987637402 - -0.502048149 Hartree
21 BD(1)C5-C6 173, 174 1.989700487 - -0.515894007 Hartree
22 BD(1)C5-H18 175, 176 1.990283427 - -0.466288999 Hartree
23 BD(1)C5-H19 177, 178 1.991119358 - -0.465862407 Hartree
24 BD(1)C5-H20 179, 180 1.991119358 - -0.465862407 Hartree
25 BD(1)C6-C7 181, 182 1.981452273 - -0.517225032 Hartree
26 BD(1)C6-H16 183, 184 1.982133179 - -0.465607235 Hartree
27 BD(1)C6-H17 185, 186 1.982133179 - -0.465607235 Hartree
28 BD(1)C7-H14 187, 188 1.979880872 - -0.464981755 Hartree
29 BD(1)C7-H15 189, 190 1.979880872 - -0.464981755 Hartree
30 BD(1)C8-H9 191, 192 1.985797096 - -0.485420248 Hartree
31 BD(1)C8-H10 193, 194 1.976950081 - -0.493693455 Hartree
32 BD(1)C8-H11 195, 196 1.976950081 - -0.493693455 Hartree
33 BD*(1)O1-C2 0.017075201 - 0.635368612 Hartree
34 BD*(2)O1-C2 0.205937812 β 0.023196251 Hartree
35 BD*(1)C2-O3 0.106499016 β 0.373500522 Hartree
36 BD*(1)C2-C8 0.062348080 β 0.370931415 Hartree
37 BD*(1)O3-C4 0.026296407 β 0.269623166 Hartree
38 BD*(1)C4-C7 0.013011737 β 0.391246143 Hartree
39 BD*(1)C4-H12 0.023264461 β 0.427207520 Hartree
40 BD*(1)C4-H13 0.023264461 β 0.427207520 Hartree
41 BD*(1)C5-C6 0.005623005 β 0.387397189 Hartree
42 BD*(1)C5-H18 0.004709208 β 0.455384395 Hartree
43 BD*(1)C5-H19 0.007643368 β 0.450117391 Hartree
44 BD*(1)C5-H20 0.007643368 β 0.450117391 Hartree
45 BD*(1)C6-C7 0.012441038 β 0.385257787 Hartree
46 BD*(1)C6-H16 0.014435024 β 0.443033986 Hartree
47 BD*(1)C6-H17 0.014435024 β 0.443033986 Hartree
48 BD*(1)C7-H14 0.014524310 β 0.448537037 Hartree
49 BD*(1)C7-H15 0.014524310 β 0.448537037 Hartree
50 BD*(1)C8-H9 0.004312059 β 0.460160081 Hartree
51 BD*(1)C8-H10 0.006872477 β 0.428222919 Hartree
52 BD*(1)C8-H11 0.006872477 β 0.428222919 Hartree
53 RY(1)O1 197 0.001661280 β 1.181137568 Hartree
54 RY(2)O1 198 0.000608315 β 1.038107647 Hartree
55 RY(3)O1 199 0.000486309 β 2.016473674 Hartree
56 RY(4)O1 200 0.000082121 β 2.380893710 Hartree
57 RY(5)O1 201 0.000046036 β 1.590903055 Hartree
58 RY(6)O1 202 0.000013801 β 2.028568440 Hartree
59 RY(7)O1 203 0.000008120 β 1.839331149 Hartree
60 RY(8)O1 204 0.000000114 β 2.001566408 Hartree
61 RY(9)O1 205 0.000000332 β 3.407216325 Hartree
62 RY(10)O1 206 0.000000930 β 1.972588268 Hartree
63 RY(1)C2 207 0.016412256 β 0.778694193 Hartree
64 RY(2)C2 208 0.010534373 β 1.386441283 Hartree
65 RY(3)C2 209 0.003228163 β 2.086490163 Hartree
66 RY(4)C2 210 0.002322783 β 2.032985979 Hartree
67 RY(5)C2 211 0.001631645 β 1.707843699 Hartree
68 RY(6)C2 212 0.001417168 β 0.998542765 Hartree
69 RY(7)C2 213 0.000371274 β 1.666324904 Hartree
70 RY(8)C2 214 0.000074872 β 3.624198334 Hartree
71 RY(9)C2 215 0.000050657 β 1.591197730 Hartree
72 RY(10)C2 216 0.000005682 β 2.323746794 Hartree
73 RY(1)O3 217 0.002585419 β 1.163318269 Hartree
74 RY(2)O3 218 0.002080649 β 1.098514361 Hartree
75 RY(3)O3 219 0.001415204 β 1.873724173 Hartree
76 RY(4)O3 220 0.000518745 β 1.918123086 Hartree
77 RY(5)O3 221 0.000141264 β 1.979879561 Hartree
78 RY(6)O3 222 0.000032871 β 3.347350646 Hartree
79 RY(7)O3 223 0.000025531 β 2.216675413 Hartree
80 RY(8)O3 224 0.000017790 β 1.880896401 Hartree
81 RY(9)O3 225 0.000008213 β 2.548015359 Hartree
82 RY(10)O3 226 0.000003702 β 2.189419227 Hartree
83 RY(1)C4 227 0.002251530 β 1.014772250 Hartree
84 RY(2)C4 228 0.001781011 β 0.771720040 Hartree
85 RY(3)C4 229 0.001756320 β 1.170309197 Hartree
86 RY(4)C4 230 0.001389586 β 1.630584896 Hartree
87 RY(5)C4 231 0.001127989 β 1.876704777 Hartree
88 RY(6)C4 232 0.000198190 β 1.842434969 Hartree
89 RY(7)C4 233 0.000100146 β 2.041887208 Hartree
90 RY(8)C4 234 0.000060156 β 1.727106528 Hartree
91 RY(9)C4 235 0.000013270 β 3.554459610 Hartree
92 RY(10)C4 236 0.000006324 β 2.639524747 Hartree
93 RY(1)C5 237 0.001988347 β 0.915296293 Hartree
94 RY(2)C5 238 0.001369401 β 0.954312330 Hartree
95 RY(3)C5 239 0.000135256 β 1.664294667 Hartree
96 RY(4)C5 240 0.000093433 β 0.744459137 Hartree
97 RY(5)C5 241 0.000008677 β 1.783670898 Hartree
98 RY(6)C5 242 0.000003612 β 1.738797337 Hartree
99 RY(7)C5 243 0.000001126 β 3.312945503 Hartree
100 RY(8)C5 244 0.000000450 β 2.125594144 Hartree
101 RY(9)C5 245 0.000000835 β 1.886051546 Hartree
102 RY(10)C5 246 0.000000120 β 2.448996279 Hartree
103 RY(1)C6 247 0.002765691 β 1.069935495 Hartree
104 RY(2)C6 248 0.001980528 β 0.921681153 Hartree
105 RY(3)C6 249 0.000753706 β 1.104409984 Hartree
106 RY(4)C6 250 0.000199852 β 1.856448581 Hartree
107 RY(5)C6 251 0.000161803 β 2.228386178 Hartree
108 RY(6)C6 252 0.000040338 β 2.044815185 Hartree
109 RY(7)C6 253 0.000027457 β 1.275197007 Hartree
110 RY(8)C6 254 0.000004896 β 3.464501312 Hartree
111 RY(9)C6 255 0.000002802 β 1.914185513 Hartree
112 RY(10)C6 256 0.000001288 β 2.276942494 Hartree
113 RY(1)C7 257 0.003264878 β 1.055560844 Hartree
114 RY(2)C7 258 0.002795474 β 0.740147419 Hartree
115 RY(3)C7 259 0.001904685 β 0.971391583 Hartree
116 RY(4)C7 260 0.000305761 β 1.332004805 Hartree
117 RY(5)C7 261 0.000184934 β 1.867130079 Hartree
118 RY(6)C7 262 0.000140376 β 2.447926574 Hartree
119 RY(7)C7 263 0.000062122 β 2.152117304 Hartree
120 RY(8)C7 264 0.000015405 β 1.945378187 Hartree
121 RY(9)C7 265 0.000009014 β 3.132102508 Hartree
122 RY(10)C7 266 0.000000797 β 2.633270182 Hartree
123 RY(1)C8 267 0.001024095 β 0.912440196 Hartree
124 RY(2)C8 268 0.000703418 β 1.086678836 Hartree
125 RY(3)C8 269 0.000229519 β 1.786244274 Hartree
126 RY(4)C8 270 0.000195968 β 1.537379091 Hartree
127 RY(5)C8 271 0.000041099 β 2.326188302 Hartree
128 RY(6)C8 272 0.000018055 β 1.605209516 Hartree
129 RY(7)C8 273 0.000010246 β 2.108712288 Hartree
130 RY(8)C8 274 0.000005683 β 1.114063752 Hartree
131 RY(9)C8 275 0.000002259 β 3.089192317 Hartree
132 RY(10)C8 276 0.000000564 β 2.120447404 Hartree
133 RY(1)H9 277 0.001107380 β 0.635833287 Hartree
134 RY(1)H10 278 0.000684115 β 0.673130100 Hartree
135 RY(1)H11 279 0.000684115 β 0.673130100 Hartree
136 RY(1)H12 280 0.001933778 β 0.665798511 Hartree
137 RY(1)H13 281 0.001933778 β 0.665798511 Hartree
138 RY(1)H14 282 0.001914745 β 0.665913892 Hartree
139 RY(1)H15 283 0.001914745 β 0.665913892 Hartree
140 RY(1)H16 284 0.001648536 β 0.662048019 Hartree
141 RY(1)H17 285 0.001648536 β 0.662048019 Hartree
142 RY(1)H18 286 0.000755566 β 0.649694856 Hartree
143 RY(1)H19 287 0.001001304 β 0.662855786 Hartree
144 RY(1)H20 288 0.001001304 β 0.662855786 Hartree

Quote

FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI