WebMO Job Summary

621663: (Z)-1-Phenylpropene, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry C9H10
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -348.963685691 Hartree
Dipole Moment 0.2972 Debye
Server default (3743077)
CPU time 90 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.7830333 0.12618840798
b 1.0689060 0.03565486627
c 0.8720303 0.02908779980

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -10.19463 Ha
2 - 2 - -10.18834 Ha
3 - 2 - -10.18706 Ha
4 - 2 - -10.18685 Ha
5 - 2 - -10.18616 Ha
6 - 2 - -10.18531 Ha
7 - 2 - -10.18523 Ha
8 - 2 - -10.18333 Ha
9 - 2 - -10.18074 Ha
10 - 2 - -0.85162 Ha
11 - 2 - -0.79226 Ha
12 - 2 - -0.74308 Ha
13 - 2 - -0.73796 Ha
14 - 2 - -0.68163 Ha
15 - 2 - -0.60374 Ha
16 - 2 - -0.59881 Ha
17 - 2 - -0.54369 Ha
18 - 2 - -0.49626 Ha
19 - 2 - -0.47191 Ha
20 - 2 - -0.45466 Ha
21 - 2 - -0.43193 Ha
22 - 2 - -0.41651 Ha
23 - 2 - -0.41479 Ha
24 - 2 - -0.40758 Ha
25 - 2 - -0.37339 Ha
26 - 2 - -0.36668 Ha
27 - 2 - -0.35792 Ha
28 - 2 - -0.33589 Ha
29 - 2 - -0.32725 Ha
30 - 2 - -0.27877 Ha
31 - 2 - -0.24629 Ha
32 - 2 - -0.21785 Ha
33 - 0 - -0.02011 Ha
34 - 0 - 0.00319 Ha
35 - 0 - 0.05685 Ha
36 - 0 - 0.09234 Ha
37 - 0 - 0.11398 Ha
38 - 0 - 0.12419 Ha
39 - 0 - 0.14985 Ha
40 - 0 - 0.16001 Ha
41 - 0 - 0.16875 Ha
42 - 0 - 0.175 Ha
43 - 0 - 0.18188 Ha
44 - 0 - 0.19166 Ha
45 - 0 - 0.20003 Ha
46 - 0 - 0.21043 Ha
47 - 0 - 0.23875 Ha
48 - 0 - 0.28383 Ha
49 - 0 - 0.3091 Ha
50 - 0 - 0.32398 Ha
51 - 0 - 0.33235 Ha
52 - 0 - 0.37637 Ha
53 - 0 - 0.41378 Ha
54 - 0 - 0.46086 Ha
55 - 0 - 0.51139 Ha
56 - 0 - 0.52169 Ha
57 - 0 - 0.54219 Ha
58 - 0 - 0.54806 Ha
59 - 0 - 0.5661 Ha
60 - 0 - 0.57665 Ha
61 - 0 - 0.58971 Ha
62 - 0 - 0.59816 Ha
63 - 0 - 0.60298 Ha
64 - 0 - 0.60592 Ha
65 - 0 - 0.61297 Ha
66 - 0 - 0.61911 Ha
67 - 0 - 0.63014 Ha
68 - 0 - 0.63377 Ha
69 - 0 - 0.65154 Ha
70 - 0 - 0.67564 Ha
71 - 0 - 0.69109 Ha
72 - 0 - 0.72865 Ha
73 - 0 - 0.73276 Ha
74 - 0 - 0.77814 Ha
75 - 0 - 0.79626 Ha
76 - 0 - 0.83004 Ha
77 - 0 - 0.83903 Ha
78 - 0 - 0.84322 Ha
79 - 0 - 0.85908 Ha
80 - 0 - 0.87425 Ha
81 - 0 - 0.89071 Ha
82 - 0 - 0.89783 Ha
83 - 0 - 0.90942 Ha
84 - 0 - 0.92447 Ha
85 - 0 - 0.9405 Ha
86 - 0 - 0.95997 Ha
87 - 0 - 0.98673 Ha
88 - 0 - 1.00153 Ha
89 - 0 - 1.00421 Ha
90 - 0 - 1.02727 Ha
91 - 0 - 1.08437 Ha
92 - 0 - 1.1269 Ha
93 - 0 - 1.14504 Ha
94 - 0 - 1.17582 Ha
95 - 0 - 1.18732 Ha
96 - 0 - 1.23988 Ha
97 - 0 - 1.25149 Ha
98 - 0 - 1.27779 Ha
99 - 0 - 1.41505 Ha
100 - 0 - 1.43051 Ha
101 - 0 - 1.44388 Ha
102 - 0 - 1.45306 Ha
103 - 0 - 1.49063 Ha
104 - 0 - 1.49749 Ha
105 - 0 - 1.51051 Ha
106 - 0 - 1.52529 Ha
107 - 0 - 1.54109 Ha
108 - 0 - 1.5888 Ha
109 - 0 - 1.74967 Ha
110 - 0 - 1.78611 Ha
111 - 0 - 1.81285 Ha
112 - 0 - 1.82822 Ha
113 - 0 - 1.88864 Ha
114 - 0 - 1.90083 Ha
115 - 0 - 1.91384 Ha
116 - 0 - 1.95359 Ha
117 - 0 - 1.98431 Ha
118 - 0 - 2.00117 Ha
119 - 0 - 2.0209 Ha
120 - 0 - 2.05344 Ha
121 - 0 - 2.07544 Ha
122 - 0 - 2.14362 Ha
123 - 0 - 2.14659 Ha
124 - 0 - 2.1537 Ha
125 - 0 - 2.19093 Ha
126 - 0 - 2.21054 Ha
127 - 0 - 2.28531 Ha
128 - 0 - 2.29421 Ha
129 - 0 - 2.30737 Ha
130 - 0 - 2.31721 Ha
131 - 0 - 2.37115 Ha
132 - 0 - 2.40186 Ha
133 - 0 - 2.47839 Ha
134 - 0 - 2.53159 Ha
135 - 0 - 2.57886 Ha
136 - 0 - 2.59002 Ha
137 - 0 - 2.64692 Ha
138 - 0 - 2.69095 Ha
139 - 0 - 2.71662 Ha
140 - 0 - 2.7479 Ha
141 - 0 - 2.7629 Ha
142 - 0 - 2.77255 Ha
143 - 0 - 2.88051 Ha
144 - 0 - 3.00656 Ha
145 - 0 - 3.15915 Ha
146 - 0 - 3.41919 Ha
147 - 0 - 4.08627 Ha
148 - 0 - 4.10294 Ha
149 - 0 - 4.12104 Ha
150 - 0 - 4.15114 Ha
151 - 0 - 4.23698 Ha
152 - 0 - 4.33571 Ha
153 - 0 - 4.3551 Ha
154 - 0 - 4.47804 Ha
155 - 0 - 4.71956 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.71360  
2 C -0.18953  
3 C -0.24401  
4 C -0.07126  
5 C -0.21466  
6 C -0.23172  
7 C -0.23588  
8 C -0.23111  
9 C -0.22326  
10 H 0.23642  
11 H 0.23578  
12 H 0.23527  
13 H 0.23600  
14 H 0.23313  
15 H 0.23125  
16 H 0.22413  
17 H 0.24094  
18 H 0.24125  
19 H 0.24086  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1S) 1.999408591 - -10.050112380 Hartree
2 C1 Val(2S) 1.104532441 - -0.254449888 Hartree
3 C1 Ryd(3S) 0.000311178 - 1.285626050 Hartree
4 C1 Ryd(4S) 0.000008074 - 4.208327958 Hartree
5 C1 Val(2p) 1.249753747 - -0.083511887 Hartree
6 C1 Ryd(3p) 0.002278228 - 0.691254879 Hartree
7 C1 Val(2p) 1.133010793 - -0.074146669 Hartree
8 C1 Ryd(3p) 0.000874802 - 0.549118549 Hartree
9 C1 Val(2p) 1.219696300 - -0.081411564 Hartree
10 C1 Ryd(3p) 0.000436352 - 0.656541063 Hartree
11 C1 Ryd(3d) 0.000518712 - 2.024465748 Hartree
12 C1 Ryd(3d) 0.001044576 - 2.192837404 Hartree
13 C1 Ryd(3d) 0.000866185 - 2.157355249 Hartree
14 C1 Ryd(3d) 0.000626427 - 2.114673082 Hartree
15 C1 Ryd(3d) 0.000234613 - 1.828825016 Hartree
16 C2 Cor(1S) 1.999083190 - -10.045583147 Hartree
17 C2 Val(2S) 0.967616087 - -0.174133926 Hartree
18 C2 Ryd(3S) 0.000931581 - 1.098517676 Hartree
19 C2 Ryd(4S) 0.000041001 - 4.071332984 Hartree
20 C2 Val(2p) 1.152142016 - -0.032508841 Hartree
21 C2 Ryd(3p) 0.003355033 - 0.773721398 Hartree
22 C2 Val(2p) 1.064185594 - -0.040953155 Hartree
23 C2 Ryd(3p) 0.003691529 - 0.874553403 Hartree
24 C2 Val(2p) 0.993336470 - -0.083755784 Hartree
25 C2 Ryd(3p) 0.002224753 - 0.663404493 Hartree
26 C2 Ryd(3d) 0.000898433 - 2.327583668 Hartree
27 C2 Ryd(3d) 0.000640508 - 1.963475790 Hartree
28 C2 Ryd(3d) 0.000403366 - 2.063964878 Hartree
29 C2 Ryd(3d) 0.000556007 - 2.263985371 Hartree
30 C2 Ryd(3d) 0.000425169 - 2.091790975 Hartree
31 C3 Cor(1S) 1.999020951 - -10.035022854 Hartree
32 C3 Val(2S) 0.952162758 - -0.155499281 Hartree
33 C3 Ryd(3S) 0.001086188 - 1.130964017 Hartree
34 C3 Ryd(4S) 0.000038170 - 4.057864864 Hartree
35 C3 Val(2p) 1.063175137 - -0.020058200 Hartree
36 C3 Ryd(3p) 0.003534375 - 0.749883122 Hartree
37 C3 Val(2p) 1.170273355 - -0.052881048 Hartree
38 C3 Ryd(3p) 0.005384477 - 1.021368528 Hartree
39 C3 Val(2p) 1.045305306 - -0.087926037 Hartree
40 C3 Ryd(3p) 0.001167272 - 0.676324363 Hartree
41 C3 Ryd(3d) 0.000592303 - 2.331283911 Hartree
42 C3 Ryd(3d) 0.000679502 - 2.067027412 Hartree
43 C3 Ryd(3d) 0.000371584 - 1.958001675 Hartree
44 C3 Ryd(3d) 0.000846323 - 2.434607212 Hartree
45 C3 Ryd(3d) 0.000369093 - 2.154825649 Hartree
46 C4 Cor(1S) 1.999002524 - -10.041691327 Hartree
47 C4 Val(2S) 0.882781526 - -0.127082875 Hartree
48 C4 Ryd(3S) 0.000445428 - 1.067477063 Hartree
49 C4 Ryd(4S) 0.000058565 - 4.176112273 Hartree
50 C4 Val(2p) 1.079571185 - -0.039046000 Hartree
51 C4 Ryd(3p) 0.005583717 - 1.158095704 Hartree
52 C4 Val(2p) 1.092429295 - -0.041905638 Hartree
53 C4 Ryd(3p) 0.004964913 - 1.039484083 Hartree
54 C4 Val(2p) 1.002440753 - -0.085717874 Hartree
55 C4 Ryd(3p) 0.001025277 - 0.723041094 Hartree
56 C4 Ryd(3d) 0.000747055 - 2.464016529 Hartree
57 C4 Ryd(3d) 0.000609526 - 2.004682690 Hartree
58 C4 Ryd(3d) 0.000511646 - 2.014776376 Hartree
59 C4 Ryd(3d) 0.000711107 - 2.436990119 Hartree
60 C4 Ryd(3d) 0.000372961 - 2.268689082 Hartree
61 C5 Cor(1S) 1.999051919 - -10.036071102 Hartree
62 C5 Val(2S) 0.952179329 - -0.154802138 Hartree
63 C5 Ryd(3S) 0.000572811 - 1.227965859 Hartree
64 C5 Ryd(4S) 0.000048114 - 4.021267964 Hartree
65 C5 Val(2p) 1.062280472 - -0.030044892 Hartree
66 C5 Ryd(3p) 0.003420606 - 0.760164404 Hartree
67 C5 Val(2p) 1.185116508 - -0.049003703 Hartree
68 C5 Ryd(3p) 0.005010648 - 1.118200327 Hartree
69 C5 Val(2p) 1.003485776 - -0.092696774 Hartree
70 C5 Ryd(3p) 0.000749099 - 0.646985192 Hartree
71 C5 Ryd(3d) 0.000640463 - 2.370312460 Hartree
72 C5 Ryd(3d) 0.000502699 - 2.024679879 Hartree
73 C5 Ryd(3d) 0.000330945 - 1.878245133 Hartree
74 C5 Ryd(3d) 0.000839840 - 2.392696966 Hartree
75 C5 Ryd(3d) 0.000433866 - 2.237558285 Hartree
76 C6 Cor(1S) 1.999094393 - -10.039144067 Hartree
77 C6 Val(2S) 0.960327272 - -0.162476989 Hartree
78 C6 Ryd(3S) 0.000581583 - 1.271941854 Hartree
79 C6 Ryd(4S) 0.000034652 - 3.951800904 Hartree
80 C6 Val(2p) 1.133961312 - -0.040730239 Hartree
81 C6 Ryd(3p) 0.004759127 - 0.928157126 Hartree
82 C6 Val(2p) 1.115480346 - -0.038697182 Hartree
83 C6 Ryd(3p) 0.004766287 - 0.874286463 Hartree
84 C6 Val(2p) 1.009064410 - -0.093252485 Hartree
85 C6 Ryd(3p) 0.000854364 - 0.657054402 Hartree
86 C6 Ryd(3d) 0.000832857 - 2.359175109 Hartree
87 C6 Ryd(3d) 0.000463667 - 1.934604203 Hartree
88 C6 Ryd(3d) 0.000485319 - 1.943934801 Hartree
89 C6 Ryd(3d) 0.000616753 - 2.372049678 Hartree
90 C6 Ryd(3d) 0.000395149 - 2.218023949 Hartree
91 C7 Cor(1S) 1.999092558 - -10.039458949 Hartree
92 C7 Val(2S) 0.962547248 - -0.164039616 Hartree
93 C7 Ryd(3S) 0.000523005 - 1.265906553 Hartree
94 C7 Ryd(4S) 0.000031750 - 3.953746501 Hartree
95 C7 Val(2p) 1.175939673 - -0.047619722 Hartree
96 C7 Ryd(3p) 0.004882663 - 1.067429568 Hartree
97 C7 Val(2p) 1.077193403 - -0.032888832 Hartree
98 C7 Ryd(3p) 0.004385671 - 0.746452233 Hartree
99 C7 Val(2p) 1.007516941 - -0.092496700 Hartree
100 C7 Ryd(3p) 0.001000826 - 0.637751586 Hartree
101 C7 Ryd(3d) 0.000727509 - 2.354315727 Hartree
102 C7 Ryd(3d) 0.000364225 - 1.899040347 Hartree
103 C7 Ryd(3d) 0.000480110 - 1.995821714 Hartree
104 C7 Ryd(3d) 0.000750214 - 2.352710687 Hartree
105 C7 Ryd(3d) 0.000444171 - 2.212805595 Hartree
106 C8 Cor(1S) 1.999093851 - -10.039219212 Hartree
107 C8 Val(2S) 0.960046560 - -0.162659167 Hartree
108 C8 Ryd(3S) 0.000592473 - 1.260528179 Hartree
109 C8 Ryd(4S) 0.000036108 - 3.962971379 Hartree
110 C8 Val(2p) 1.066268617 - -0.031115582 Hartree
111 C8 Ryd(3p) 0.004344315 - 0.711244554 Hartree
112 C8 Val(2p) 1.187627896 - -0.049716749 Hartree
113 C8 Ryd(3p) 0.005164126 - 1.108041356 Hartree
114 C8 Val(2p) 1.004232962 - -0.091974768 Hartree
115 C8 Ryd(3p) 0.000900886 - 0.643730767 Hartree
116 C8 Ryd(3d) 0.000634570 - 2.360986877 Hartree
117 C8 Ryd(3d) 0.000526384 - 2.028859406 Hartree
118 C8 Ryd(3d) 0.000361923 - 1.878463704 Hartree
119 C8 Ryd(3d) 0.000833589 - 2.346700636 Hartree
120 C8 Ryd(3d) 0.000442613 - 2.213869645 Hartree
121 C9 Cor(1S) 1.999049596 - -10.035793153 Hartree
122 C9 Val(2S) 0.951668921 - -0.153651525 Hartree
123 C9 Ryd(3S) 0.000614688 - 1.225122356 Hartree
124 C9 Ryd(4S) 0.000046513 - 4.049680288 Hartree
125 C9 Val(2p) 1.135516574 - -0.044903996 Hartree
126 C9 Ryd(3p) 0.004078486 - 0.994155933 Hartree
127 C9 Val(2p) 1.105926566 - -0.034225937 Hartree
128 C9 Ryd(3p) 0.004343923 - 0.880805179 Hartree
129 C9 Val(2p) 1.018373096 - -0.092427302 Hartree
130 C9 Ryd(3p) 0.000890123 - 0.701409065 Hartree
131 C9 Ryd(3d) 0.000823680 - 2.384963891 Hartree
132 C9 Ryd(3d) 0.000484446 - 1.947365970 Hartree
133 C9 Ryd(3d) 0.000474636 - 1.982468843 Hartree
134 C9 Ryd(3d) 0.000607104 - 2.387349871 Hartree
135 C9 Ryd(3d) 0.000366012 - 2.224866297 Hartree
136 H10 Val(1S) 0.762535944 - 0.100814296 Hartree
137 H10 Ryd(2S) 0.001048291 - 0.641473451 Hartree
138 H11 Val(1S) 0.763351645 - 0.097844927 Hartree
139 H11 Ryd(2S) 0.000867481 - 0.568978901 Hartree
140 H12 Val(1S) 0.763890306 - 0.098174999 Hartree
141 H12 Ryd(2S) 0.000837121 - 0.568017698 Hartree
142 H13 Val(1S) 0.763129917 - 0.098102614 Hartree
143 H13 Ryd(2S) 0.000874568 - 0.568735212 Hartree
144 H14 Val(1S) 0.765795662 - 0.095126817 Hartree
145 H14 Ryd(2S) 0.001070875 - 0.578560936 Hartree
146 H15 Val(1S) 0.767484629 - 0.093744800 Hartree
147 H15 Ryd(2S) 0.001266743 - 0.615823461 Hartree
148 H16 Val(1S) 0.774725281 - 0.094357858 Hartree
149 H16 Ryd(2S) 0.001145289 - 0.606148300 Hartree
150 H17 Val(1S) 0.757987633 - 0.094194472 Hartree
151 H17 Ryd(2S) 0.001073306 - 0.719415791 Hartree
152 H18 Val(1S) 0.757827966 - 0.087001906 Hartree
153 H18 Ryd(2S) 0.000918488 - 0.647528170 Hartree
154 H19 Val(1S) 0.758166583 - 0.080219616 Hartree
155 H19 Ryd(2S) 0.000976456 - 0.662116413 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 BD(1)C1(C2) 1s(28.31%)p2.53(71.64%)d0.00(0.04%) 1.009612437 - -0.090962677 Hartree
2 BD(1)C2(C1) 2s(33.09%)p2.02(66.87%)d0.00(0.04%) 0.992093053 - -0.087868919 Hartree
3 BD(1)C1(H17) 1s(24.67%)p3.05(75.27%)d0.00(0.06%) 1.238623185 - -0.128416190 Hartree
4 BD(1)H17(C1) 17s(100.00%) 0.757986108 - 0.095021838 Hartree
5 BD(1)C1(H18) 1s(23.64%)p3.23(76.30%)d0.00(0.06%) 1.233126678 - -0.126865737 Hartree
6 BD(1)H18(C1) 18s(100.00%) 0.757827310 - 0.087541304 Hartree
7 BD(1)C1(H19) 1s(23.39%)p3.27(76.55%)d0.00(0.06%) 1.229335081 - -0.130013575 Hartree
8 BD(1)H19(C1) 19s(100.00%) 0.758164998 - 0.081058261 Hartree
9 BD(1)C2(C3) 2s(38.62%)p1.59(61.34%)d0.00(0.04%) 0.989322848 - -0.016354881 Hartree
10 BD(1)C3(C2) 3s(38.66%)p1.59(61.31%)d0.00(0.03%) 1.010044347 - -0.030634916 Hartree
11 BD(2)C2(C3) 2s(0.47%)p99.99(99.46%)d0.14(0.07%) 0.983352030 - -0.093694775 Hartree
12 BD(2)C3(C2) 3s(0.46%)p99.99(99.49%)d0.11(0.05%) 1.028015155 - -0.093166155 Hartree
13 BD(1)C2(H16) 2s(27.81%)p2.59(72.12%)d0.00(0.06%) 1.216693041 - -0.115379160 Hartree
14 BD(1)H16(C2) 16s(100.00%) 0.774722691 - 0.095376473 Hartree
15 BD(1)C3(C4) 3s(33.40%)p1.99(66.55%)d0.00(0.04%) 0.976973128 - -0.058521224 Hartree
16 BD(1)C4(C3) 4s(32.34%)p2.09(67.62%)d0.00(0.04%) 1.025623419 - -0.080208421 Hartree
17 BD(1)C3(H15) 3s(27.47%)p2.64(72.47%)d0.00(0.06%) 1.219920014 - -0.117004488 Hartree
18 BD(1)H15(C3) 15s(100.00%) 0.767482138 - 0.094729585 Hartree
19 BD(1)C4(C5) 4s(33.46%)p1.99(66.50%)d0.00(0.04%) 1.017916219 - -0.057909233 Hartree
20 BD(1)C5(C4) 5s(35.06%)p1.85(64.90%)d0.00(0.04%) 0.978679856 - -0.038113317 Hartree
21 BD(1)C4(C9) 4s(34.15%)p1.93(65.81%)d0.00(0.04%) 1.018428922 - -0.059946602 Hartree
22 BD(1)C9(C4) 9s(34.90%)p1.86(65.06%)d0.00(0.04%) 0.980104662 - -0.036528233 Hartree
23 BD(2)C4(C9) 4s(0.01%)p1.00(99.97%)d0.00(0.03%) 0.996856370 - -0.088424950 Hartree
24 BD(2)C9(C4) 9s(0.01%)p1.00(99.96%)d0.00(0.04%) 1.003013020 - -0.096740046 Hartree
25 BD(1)C5(C6) 5s(35.71%)p1.80(64.25%)d0.00(0.04%) 0.999877375 - -0.045514548 Hartree
26 BD(1)C6(C5) 6s(35.31%)p1.83(64.65%)d0.00(0.04%) 0.994887614 - -0.041980650 Hartree
27 BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.998983328 - -0.096515455 Hartree
28 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997235577 - -0.096651936 Hartree
29 BD(1)C5(H14) 5s(29.19%)p2.42(70.76%)d0.00(0.05%) 1.229192231 - -0.129650932 Hartree
30 BD(1)H14(C5) 14s(100.00%) 0.765793069 - 0.096102140 Hartree
31 BD(1)C6(C7) 6s(35.15%)p1.84(64.81%)d0.00(0.04%) 0.999487069 - -0.047347209 Hartree
32 BD(1)C7(C6) 7s(35.09%)p1.85(64.87%)d0.00(0.04%) 0.997039909 - -0.045523677 Hartree
33 BD(1)C6(H13) 6s(29.50%)p2.39(70.45%)d0.00(0.05%) 1.231816644 - -0.131165428 Hartree
34 BD(1)H13(C6) 13s(100.00%) 0.763128431 - 0.098850900 Hartree
35 BD(1)C7(C8) 7s(35.14%)p1.84(64.82%)d0.00(0.04%) 0.997048029 - -0.045011350 Hartree
36 BD(1)C8(C7) 8s(35.22%)p1.84(64.74%)d0.00(0.04%) 0.999576098 - -0.047198461 Hartree
37 BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.002223850 - -0.097091573 Hartree
38 BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.997357294 - -0.096641811 Hartree
39 BD(1)C7(H12) 7s(29.73%)p2.36(70.22%)d0.00(0.05%) 1.231541557 - -0.131388268 Hartree
40 BD(1)H12(C7) 12s(100.00%) 0.763888900 - 0.098903144 Hartree
41 BD(1)C8(C9) 8s(35.31%)p1.83(64.65%)d0.00(0.04%) 0.994365939 - -0.042739463 Hartree
42 BD(1)C9(C8) 9s(35.56%)p1.81(64.40%)d0.00(0.04%) 1.000680391 - -0.045892414 Hartree
43 BD(1)C8(H11) 8s(29.43%)p2.40(70.51%)d0.00(0.05%) 1.231420895 - -0.130886988 Hartree
44 BD(1)H11(C8) 11s(100.00%) 0.763350211 - 0.098580019 Hartree
45 BD(1)C9(H10) 9s(29.50%)p2.39(70.44%)d0.00(0.05%) 1.231559081 - -0.128752577 Hartree
46 BD(1)H10(C9) 10s(100.00%) 0.762534484 - 0.101565323 Hartree
47 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999408564 - -10.049986345 Hartree
48 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999088202 - -10.045963401 Hartree
49 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999024568 - -10.035437345 Hartree
50 CR(1)C4 s(100.00%) 1.999001604 - -10.042050844 Hartree
51 CR(1)C5 s(100.00%)p0.00(0.00%) 1.999055791 - -10.036410297 Hartree
52 CR(1)C6 s(100.00%)p0.00(0.00%) 1.999097680 - -10.039504889 Hartree
53 CR(1)C7 s(100.00%)p0.00(0.00%) 1.999095748 - -10.039833735 Hartree
54 CR(1)C8 s(100.00%)p0.00(0.00%) 1.999097199 - -10.039582095 Hartree
55 CR(1)C9 s(100.00%)p0.00(0.00%) 1.999053220 - -10.036153922 Hartree
56 RY*(1)C1 s(0.31%)p99.99(90.89%)d28.53(8.80%) 0.002247895 - 0.825214031 Hartree
57 RY*(2)C1 s(2.72%)p13.46(36.62%)d22.30(60.66%) 0.000614014 - 1.535600791 Hartree
58 RY*(3)C1 s(11.25%)p7.26(81.70%)d0.63(7.05%) 0.000526082 - 0.762229644 Hartree
59 RY*(4)C1 s(5.69%)p8.18(46.55%)d8.39(47.75%) 0.000051909 - 1.440485258 Hartree
60 RY*(5)C1 s(11.21%)p1.37(15.36%)d6.55(73.44%) 0.000024842 - 2.121779354 Hartree
61 RY*(6)C1 s(0.28%)p30.73(8.71%)d99.99(91.01%) 0.000005336 - 1.855974080 Hartree
62 RY*(7)C1 s(85.67%)p0.01(1.21%)d0.15(13.12%) 0.000002125 - 3.914209950 Hartree
63 RY*(8)C1 s(82.77%)p0.18(14.69%)d0.03(2.54%) 0.000008885 - 1.189205918 Hartree
64 RY*(9)C1 s(0.03%)p87.25(2.34%)d99.99(97.64%) 0.000010838 - 2.158011986 Hartree
65 RY*(10)C1 s(0.07%)p30.72(2.17%)d99.99(97.76%) 0.000003144 - 1.888926123 Hartree
66 RY*(1)C2 s(1.00%)p92.11(91.71%)d7.33(7.30%) 0.004234644 - 1.153009994 Hartree
67 RY*(2)C2 s(5.79%)p15.92(92.16%)d0.36(2.06%) 0.002336461 - 0.715427283 Hartree
68 RY*(3)C2 s(0.27%)p99.99(82.44%)d64.87(17.29%) 0.001823033 - 0.858878074 Hartree
69 RY*(4)C2 s(61.36%)p0.06(3.91%)d0.57(34.73%) 0.000310009 - 1.486601812 Hartree
70 RY*(5)C2 s(30.41%)p0.16(4.79%)d2.13(64.80%) 0.000153257 - 1.864275526 Hartree
71 RY*(6)C2 s(0.51%)p23.51(11.99%)d99.99(87.50%) 0.000080682 - 1.900779608 Hartree
72 RY*(7)C2 s(84.77%)p0.01(1.02%)d0.17(14.21%) 0.000023713 - 3.935254896 Hartree
73 RY*(8)C2 s(5.13%)p0.31(1.58%)d18.18(93.29%) 0.000006367 - 2.095562929 Hartree
74 RY*(9)C2 s(8.01%)p1.09(8.77%)d10.38(83.22%) 0.000009225 - 2.137690571 Hartree
75 RY*(10)C2 s(2.75%)p0.67(1.85%)d34.65(95.39%) 0.000004174 - 2.027176227 Hartree
76 RY*(1)C3 s(0.51%)p99.99(94.22%)d10.26(5.27%) 0.005504623 - 1.133064267 Hartree
77 RY*(2)C3 s(1.10%)p84.75(93.65%)d4.75(5.24%) 0.002917873 - 0.829920460 Hartree
78 RY*(3)C3 s(0.60%)p99.99(68.87%)d50.55(30.53%) 0.000881847 - 1.119192863 Hartree
79 RY*(4)C3 s(56.38%)p0.11(6.23%)d0.66(37.39%) 0.000430302 - 1.505539438 Hartree
80 RY*(5)C3 s(40.14%)p0.32(12.74%)d1.17(47.12%) 0.000184819 - 1.489485376 Hartree
81 RY*(6)C3 s(0.33%)p42.63(13.88%)d99.99(85.80%) 0.000039244 - 2.020120715 Hartree
82 RY*(7)C3 s(69.27%)p0.01(0.63%)d0.43(30.11%) 0.000035959 - 3.674065416 Hartree
83 RY*(8)C3 s(3.78%)p1.34(5.04%)d24.15(91.18%) 0.000012921 - 1.946877715 Hartree
84 RY*(9)C3 s(4.45%)p0.99(4.40%)d20.49(91.16%) 0.000016748 - 2.322899797 Hartree
85 RY*(10)C3 s(23.45%)p0.02(0.52%)d3.24(76.03%) 0.000005246 - 2.524361416 Hartree
86 RY*(1)C4 s(0.59%)p99.99(94.95%)d7.50(4.46%) 0.005698215 - 1.198835741 Hartree
87 RY*(2)C4 s(0.93%)p99.99(94.03%)d5.45(5.04%) 0.004989440 - 1.164373469 Hartree
88 RY*(3)C4 s(0.36%)p99.99(75.17%)d67.19(24.47%) 0.001032714 - 1.064897055 Hartree
89 RY*(4)C4 s(0.60%)p2.58(1.54%)d99.99(97.86%) 0.000634726 - 1.921635524 Hartree
90 RY*(5)C4 s(16.70%)p1.00(16.77%)d3.98(66.53%) 0.000454673 - 1.714096851 Hartree
91 RY*(6)C4 s(80.77%)p0.08(6.55%)d0.16(12.68%) 0.000331695 - 1.210433496 Hartree
92 RY*(7)C4 s(8.41%)p0.52(4.34%)d10.38(87.25%) 0.000150277 - 2.407037138 Hartree
93 RY*(8)C4 s(29.74%)p0.09(2.80%)d2.27(67.46%) 0.000075779 - 2.911379228 Hartree
94 RY*(9)C4 s(33.95%)p0.12(3.91%)d1.83(62.15%) 0.000050609 - 2.977967546 Hartree
95 RY*(10)C4 s(27.98%)p0.00(0.04%)d2.57(71.98%) 0.000010815 - 2.775805299 Hartree
96 RY*(1)C5 s(0.06%)p99.99(92.89%)d99.99(7.06%) 0.004912029 - 1.288356053 Hartree
97 RY*(2)C5 s(0.05%)p99.99(97.14%)d56.27(2.81%) 0.002443650 - 0.783828667 Hartree
98 RY*(3)C5 s(0.01%)p11.59(0.13%)d99.99(99.86%) 0.000602396 - 1.956736005 Hartree
99 RY*(4)C5 s(0.98%)p92.69(91.21%)d7.93(7.80%) 0.000469655 - 0.711986043 Hartree
100 RY*(5)C5 s(93.86%)p0.01(1.19%)d0.05(4.95%) 0.000274920 - 1.115310835 Hartree
101 RY*(6)C5 s(4.68%)p0.54(2.51%)d19.84(92.81%) 0.000088766 - 2.370361960 Hartree
102 RY*(7)C5 s(57.47%)p0.02(1.07%)d0.72(41.46%) 0.000045716 - 3.374333998 Hartree
103 RY*(8)C5 s(2.15%)p3.45(7.42%)d42.07(90.43%) 0.000011056 - 1.816347275 Hartree
104 RY*(9)C5 s(8.30%)p0.75(6.22%)d10.29(85.47%) 0.000018392 - 2.412483192 Hartree
105 RY*(10)C5 s(32.48%)p0.01(0.35%)d2.07(67.17%) 0.000007933 - 2.831918383 Hartree
106 RY*(1)C6 s(0.25%)p99.99(92.39%)d29.09(7.36%) 0.004823716 - 1.277598877 Hartree
107 RY*(2)C6 s(0.27%)p99.99(98.28%)d5.30(1.45%) 0.002908819 - 0.715266740 Hartree
108 RY*(3)C6 s(0.02%)p43.27(0.75%)d99.99(99.23%) 0.000645052 - 1.943386900 Hartree
109 RY*(4)C6 s(0.60%)p99.99(87.82%)d19.19(11.57%) 0.000393170 - 0.740439181 Hartree
110 RY*(5)C6 s(96.67%)p0.01(0.82%)d0.03(2.51%) 0.000252696 - 1.148234174 Hartree
111 RY*(6)C6 s(0.20%)p7.33(1.48%)d99.99(98.31%) 0.000101323 - 2.374155488 Hartree
112 RY*(7)C6 s(55.85%)p0.01(0.36%)d0.78(43.79%) 0.000046328 - 3.450031307 Hartree
113 RY*(8)C6 s(7.52%)p1.00(7.49%)d11.30(84.98%) 0.000012122 - 2.163491931 Hartree
114 RY*(9)C6 s(1.40%)p6.78(9.51%)d63.45(89.08%) 0.000002890 - 1.810697241 Hartree
115 RY*(10)C6 s(37.24%)p0.03(1.23%)d1.65(61.53%) 0.000006791 - 2.870075799 Hartree
116 RY*(1)C7 s(0.42%)p99.99(91.82%)d18.52(7.76%) 0.004717865 - 1.281840607 Hartree
117 RY*(2)C7 s(0.00%)p1.00(98.53%)d0.01(1.47%) 0.002695000 - 0.710528486 Hartree
118 RY*(3)C7 s(0.02%)p99.99(10.69%)d99.99(89.29%) 0.000613209 - 1.804798784 Hartree
119 RY*(4)C7 s(0.01%)p99.99(80.19%)d99.99(19.80%) 0.000524494 - 0.856195615 Hartree
120 RY*(5)C7 s(96.42%)p0.00(0.07%)d0.04(3.51%) 0.000213594 - 1.141651380 Hartree
121 RY*(6)C7 s(0.02%)p62.32(1.51%)d99.99(98.46%) 0.000101168 - 2.370931692 Hartree
122 RY*(7)C7 s(53.43%)p0.00(0.17%)d0.87(46.39%) 0.000046834 - 3.406668340 Hartree
123 RY*(8)C7 s(35.70%)p0.04(1.57%)d1.76(62.73%) 0.000004501 - 2.797542208 Hartree
124 RY*(9)C7 s(6.07%)p1.31(7.95%)d14.17(85.98%) 0.000012761 - 2.148971718 Hartree
125 RY*(10)C7 s(7.94%)p0.96(7.63%)d10.64(84.43%) 0.000001448 - 1.949196466 Hartree
126 RY*(1)C8 s(0.33%)p99.99(92.48%)d22.08(7.20%) 0.004910202 - 1.276054676 Hartree
127 RY*(2)C8 s(0.20%)p99.99(98.32%)d7.26(1.48%) 0.002883466 - 0.718417054 Hartree
128 RY*(3)C8 s(0.21%)p3.33(0.69%)d99.99(99.10%) 0.000661270 - 1.946038380 Hartree
129 RY*(4)C8 s(2.84%)p30.26(85.93%)d3.96(11.23%) 0.000402879 - 0.750806556 Hartree
130 RY*(5)C8 s(94.59%)p0.03(2.59%)d0.03(2.82%) 0.000260367 - 1.119233068 Hartree
131 RY*(6)C8 s(0.08%)p19.45(1.51%)d99.99(98.41%) 0.000102439 - 2.369331775 Hartree
132 RY*(7)C8 s(56.71%)p0.00(0.27%)d0.76(43.02%) 0.000046722 - 3.468113823 Hartree
133 RY*(8)C8 s(5.98%)p1.21(7.25%)d14.50(86.77%) 0.000013390 - 2.192000188 Hartree
134 RY*(9)C8 s(1.44%)p7.34(10.55%)d61.20(88.01%) 0.000002136 - 1.756346983 Hartree
135 RY*(10)C8 s(37.66%)p0.01(0.55%)d1.64(61.79%) 0.000006578 - 2.901417341 Hartree
136 RY*(1)C9 s(0.13%)p99.99(92.52%)d58.76(7.36%) 0.004624143 - 1.291199973 Hartree
137 RY*(2)C9 s(0.02%)p99.99(98.13%)d78.59(1.85%) 0.002599316 - 0.789703676 Hartree
138 RY*(3)C9 s(1.59%)p10.78(17.19%)d50.95(81.22%) 0.000643110 - 1.715071485 Hartree
139 RY*(4)C9 s(0.93%)p82.50(76.40%)d24.48(22.67%) 0.000506110 - 0.950931861 Hartree
140 RY*(5)C9 s(92.81%)p0.00(0.11%)d0.08(7.08%) 0.000265283 - 1.176966557 Hartree
141 RY*(6)C9 s(4.30%)p0.49(2.11%)d21.75(93.59%) 0.000101308 - 2.355984221 Hartree
142 RY*(7)C9 s(58.39%)p0.01(0.37%)d0.71(41.24%) 0.000045142 - 3.425714861 Hartree
143 RY*(8)C9 s(1.79%)p2.98(5.33%)d51.93(92.88%) 0.000042086 - 2.120031076 Hartree
144 RY*(9)C9 s(12.15%)p0.56(6.85%)d6.67(81.00%) 0.000020685 - 2.213850515 Hartree
145 RY*(10)C9 s(27.92%)p0.04(1.12%)d2.54(70.96%) 0.000006808 - 2.721798750 Hartree
146 RY*(1)H10 s(100.00%) 0.001049751 - 0.640722424 Hartree
147 RY*(1)H11 s(100.00%) 0.000868915 - 0.568243809 Hartree
148 RY*(1)H12 s(100.00%) 0.000838527 - 0.567289553 Hartree
149 RY*(1)H13 s(100.00%) 0.000876054 - 0.567986927 Hartree
150 RY*(1)H14 s(100.00%) 0.001073468 - 0.577585613 Hartree
151 RY*(1)H15 s(100.00%) 0.001269234 - 0.614838676 Hartree
152 RY*(1)H16 s(100.00%) 0.001147879 - 0.605129685 Hartree
153 RY*(1)H17 s(100.00%) 0.001074831 - 0.718588425 Hartree
154 RY*(1)H18 s(100.00%) 0.000919144 - 0.646988772 Hartree
155 RY*(1)H19 s(100.00%) 0.000978041 - 0.661277768 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 BD(1)C1-C2 1, 2 1.988640915 - -0.615380902 Hartree
2 BD(1)C1-H17 3, 4 1.988111964 - -0.495220987 Hartree
3 BD(1)C1-H18 5, 6 1.982990756 - -0.491231038 Hartree
4 BD(1)C1-H19 7, 8 1.976594234 - -0.491855286 Hartree
5 BD(1)C2-C3 9, 10 1.985497136 - -0.716991234 Hartree
6 BD(2)C2-C3 11, 12 1.929961197 - -0.260539489 Hartree
7 BD(1)C2-H16 13, 14 1.978289207 - -0.499646784 Hartree
8 BD(1)C3-C4 15, 16 1.976248550 - -0.635772330 Hartree
9 BD(1)C3-H15 17, 18 1.973927764 - -0.496288999 Hartree
10 BD(1)C4-C5 19, 20 1.974417601 - -0.672141524 Hartree
11 BD(1)C4-C9 21, 22 1.974122124 - -0.674862941 Hartree
12 BD(2)C4-C9 23, 24 1.631770681 - -0.232221494 Hartree
13 BD(1)C5-C6 25, 26 1.980457244 - -0.683312929 Hartree
14 BD(2)C5-C6 27, 28 1.676316532 - -0.238198265 Hartree
15 BD(1)C5-H14 29, 30 1.982259526 - -0.509934723 Hartree
16 BD(1)C6-C7 31, 32 1.980714838 - -0.680329366 Hartree
17 BD(1)C6-H13 33, 34 1.982737666 - -0.512557759 Hartree
18 BD(1)C7-C8 35, 36 1.980871048 - -0.681137561 Hartree
19 BD(2)C7-C8 37, 38 1.661709799 - -0.237301458 Hartree
20 BD(1)C7-H12 39, 40 1.983240650 - -0.513515361 Hartree
21 BD(1)C8-C9 41, 42 1.980231139 - -0.681994245 Hartree
22 BD(1)C8-H11 43, 44 1.982620368 - -0.512259296 Hartree
23 BD(1)C9-H10 45, 46 1.981866533 - -0.510986810 Hartree
24 CR(1)C1 47 1.999408564 - -10.049986345 Hartree
25 CR(1)C2 48 1.999088202 - -10.045963401 Hartree
26 CR(1)C3 49 1.999024568 - -10.035437345 Hartree
27 CR(1)C4 50 1.999001604 - -10.042050844 Hartree
28 CR(1)C5 51 1.999055791 - -10.036410297 Hartree
29 CR(1)C6 52 1.999097680 - -10.039504889 Hartree
30 CR(1)C7 53 1.999095748 - -10.039833735 Hartree
31 CR(1)C8 54 1.999097199 - -10.039582095 Hartree
32 CR(1)C9 55 1.999053220 - -10.036153922 Hartree
33 RY*(1)C1 56 0.002247895 - 0.825214031 Hartree
34 RY*(2)C1 57 0.000614014 - 1.535600791 Hartree
35 RY*(3)C1 58 0.000526082 - 0.762229644 Hartree
36 RY*(4)C1 59 0.000051909 - 1.440485258 Hartree
37 RY*(5)C1 60 0.000024842 - 2.121779354 Hartree
38 RY*(6)C1 61 0.000005336 - 1.855974080 Hartree
39 RY*(7)C1 62 0.000002125 - 3.914209950 Hartree
40 RY*(8)C1 63 0.000008885 - 1.189205918 Hartree
41 RY*(9)C1 64 0.000010838 - 2.158011986 Hartree
42 RY*(10)C1 65 0.000003144 - 1.888926123 Hartree
43 RY*(1)C2 66 0.004234644 - 1.153009994 Hartree
44 RY*(2)C2 67 0.002336461 - 0.715427283 Hartree
45 RY*(3)C2 68 0.001823033 - 0.858878074 Hartree
46 RY*(4)C2 69 0.000310009 - 1.486601812 Hartree
47 RY*(5)C2 70 0.000153257 - 1.864275526 Hartree
48 RY*(6)C2 71 0.000080682 - 1.900779608 Hartree
49 RY*(7)C2 72 0.000023713 - 3.935254896 Hartree
50 RY*(8)C2 73 0.000006367 - 2.095562929 Hartree
51 RY*(9)C2 74 0.000009225 - 2.137690571 Hartree
52 RY*(10)C2 75 0.000004174 - 2.027176227 Hartree
53 RY*(1)C3 76 0.005504623 - 1.133064267 Hartree
54 RY*(2)C3 77 0.002917873 - 0.829920460 Hartree
55 RY*(3)C3 78 0.000881847 - 1.119192863 Hartree
56 RY*(4)C3 79 0.000430302 - 1.505539438 Hartree
57 RY*(5)C3 80 0.000184819 - 1.489485376 Hartree
58 RY*(6)C3 81 0.000039244 - 2.020120715 Hartree
59 RY*(7)C3 82 0.000035959 - 3.674065416 Hartree
60 RY*(8)C3 83 0.000012921 - 1.946877715 Hartree
61 RY*(9)C3 84 0.000016748 - 2.322899797 Hartree
62 RY*(10)C3 85 0.000005246 - 2.524361416 Hartree
63 RY*(1)C4 86 0.005698215 - 1.198835741 Hartree
64 RY*(2)C4 87 0.004989440 - 1.164373469 Hartree
65 RY*(3)C4 88 0.001032714 - 1.064897055 Hartree
66 RY*(4)C4 89 0.000634726 - 1.921635524 Hartree
67 RY*(5)C4 90 0.000454673 - 1.714096851 Hartree
68 RY*(6)C4 91 0.000331695 - 1.210433496 Hartree
69 RY*(7)C4 92 0.000150277 - 2.407037138 Hartree
70 RY*(8)C4 93 0.000075779 - 2.911379228 Hartree
71 RY*(9)C4 94 0.000050609 - 2.977967546 Hartree
72 RY*(10)C4 95 0.000010815 - 2.775805299 Hartree
73 RY*(1)C5 96 0.004912029 - 1.288356053 Hartree
74 RY*(2)C5 97 0.002443650 - 0.783828667 Hartree
75 RY*(3)C5 98 0.000602396 - 1.956736005 Hartree
76 RY*(4)C5 99 0.000469655 - 0.711986043 Hartree
77 RY*(5)C5 100 0.000274920 - 1.115310835 Hartree
78 RY*(6)C5 101 0.000088766 - 2.370361960 Hartree
79 RY*(7)C5 102 0.000045716 - 3.374333998 Hartree
80 RY*(8)C5 103 0.000011056 - 1.816347275 Hartree
81 RY*(9)C5 104 0.000018392 - 2.412483192 Hartree
82 RY*(10)C5 105 0.000007933 - 2.831918383 Hartree
83 RY*(1)C6 106 0.004823716 - 1.277598877 Hartree
84 RY*(2)C6 107 0.002908819 - 0.715266740 Hartree
85 RY*(3)C6 108 0.000645052 - 1.943386900 Hartree
86 RY*(4)C6 109 0.000393170 - 0.740439181 Hartree
87 RY*(5)C6 110 0.000252696 - 1.148234174 Hartree
88 RY*(6)C6 111 0.000101323 - 2.374155488 Hartree
89 RY*(7)C6 112 0.000046328 - 3.450031307 Hartree
90 RY*(8)C6 113 0.000012122 - 2.163491931 Hartree
91 RY*(9)C6 114 0.000002890 - 1.810697241 Hartree
92 RY*(10)C6 115 0.000006791 - 2.870075799 Hartree
93 RY*(1)C7 116 0.004717865 - 1.281840607 Hartree
94 RY*(2)C7 117 0.002695000 - 0.710528486 Hartree
95 RY*(3)C7 118 0.000613209 - 1.804798784 Hartree
96 RY*(4)C7 119 0.000524494 - 0.856195615 Hartree
97 RY*(5)C7 120 0.000213594 - 1.141651380 Hartree
98 RY*(6)C7 121 0.000101168 - 2.370931692 Hartree
99 RY*(7)C7 122 0.000046834 - 3.406668340 Hartree
100 RY*(8)C7 123 0.000004501 - 2.797542208 Hartree
101 RY*(9)C7 124 0.000012761 - 2.148971718 Hartree
102 RY*(10)C7 125 0.000001448 - 1.949196466 Hartree
103 RY*(1)C8 126 0.004910202 - 1.276054676 Hartree
104 RY*(2)C8 127 0.002883466 - 0.718417054 Hartree
105 RY*(3)C8 128 0.000661270 - 1.946038380 Hartree
106 RY*(4)C8 129 0.000402879 - 0.750806556 Hartree
107 RY*(5)C8 130 0.000260367 - 1.119233068 Hartree
108 RY*(6)C8 131 0.000102439 - 2.369331775 Hartree
109 RY*(7)C8 132 0.000046722 - 3.468113823 Hartree
110 RY*(8)C8 133 0.000013390 - 2.192000188 Hartree
111 RY*(9)C8 134 0.000002136 - 1.756346983 Hartree
112 RY*(10)C8 135 0.000006578 - 2.901417341 Hartree
113 RY*(1)C9 136 0.004624143 - 1.291199973 Hartree
114 RY*(2)C9 137 0.002599316 - 0.789703676 Hartree
115 RY*(3)C9 138 0.000643110 - 1.715071485 Hartree
116 RY*(4)C9 139 0.000506110 - 0.950931861 Hartree
117 RY*(5)C9 140 0.000265283 - 1.176966557 Hartree
118 RY*(6)C9 141 0.000101308 - 2.355984221 Hartree
119 RY*(7)C9 142 0.000045142 - 3.425714861 Hartree
120 RY*(8)C9 143 0.000042086 - 2.120031076 Hartree
121 RY*(9)C9 144 0.000020685 - 2.213850515 Hartree
122 RY*(10)C9 145 0.000006808 - 2.721798750 Hartree
123 RY*(1)H10 146 0.001049751 - 0.640722424 Hartree
124 RY*(1)H11 147 0.000868915 - 0.568243809 Hartree
125 RY*(1)H12 148 0.000838527 - 0.567289553 Hartree
126 RY*(1)H13 149 0.000876054 - 0.567986927 Hartree
127 RY*(1)H14 150 0.001073468 - 0.577585613 Hartree
128 RY*(1)H15 151 0.001269234 - 0.614838676 Hartree
129 RY*(1)H16 152 0.001147879 - 0.605129685 Hartree
130 RY*(1)H17 153 0.001074831 - 0.718588425 Hartree
131 RY*(1)H18 154 0.000919144 - 0.646988772 Hartree
132 RY*(1)H19 155 0.000978041 - 0.661277768 Hartree
133 BD*(1)C1-C2 0.013064575 - 0.436549306 Hartree
134 BD*(1)C1-H17 0.008497329 - 0.461826635 Hartree
135 BD*(1)C1-H18 0.007963232 - 0.451906606 Hartree
136 BD*(1)C1-H19 0.010905845 - 0.442899972 Hartree
137 BD*(1)C2-C3 0.013870058 - 0.670001437 Hartree
138 BD*(2)C2-C3 0.081405989 - 0.073678559 Hartree
139 BD*(1)C2-H16 0.013126524 - 0.479644097 Hartree
140 BD*(1)C3-C4 0.026347996 - 0.497042686 Hartree
141 BD*(1)C3-H15 0.013474388 - 0.474014097 Hartree
142 BD*(1)C4-C5 0.022178474 - 0.576118975 Hartree
143 BD*(1)C4-C9 0.024411459 - 0.578388106 Hartree
144 BD*(2)C4-C9 0.368098709 β 0.047056498 Hartree
145 BD*(1)C5-C6 0.014307744 β 0.595817731 Hartree
146 BD*(2)C5-C6 0.319902374 β 0.045030874 Hartree
147 BD*(1)C5-H14 0.012725773 β 0.476385932 Hartree
148 BD*(1)C6-C7 0.015812139 β 0.587458480 Hartree
149 BD*(1)C6-H13 0.012207410 β 0.480243231 Hartree
150 BD*(1)C7-C8 0.015753078 β 0.588927750 Hartree
151 BD*(2)C7-C8 0.337871345 β 0.043568074 Hartree
152 BD*(1)C7-H12 0.012189807 β 0.481030237 Hartree
153 BD*(1)C8-C9 0.014815190 β 0.593362368 Hartree
154 BD*(1)C8-H11 0.012150738 β 0.479952327 Hartree
155 BD*(1)C9-H10 0.012227032 β 0.483799556 Hartree

Quote

THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE