Table 6.

The Mulliken atomic charge distribution of target molecule.

Atom no	Mulliken charge (a.u)	Atom no	Mulliken charge (a.u)
1 C	-0.716521	29 O	-0.208253
2 C	-0.004510	30 O	-0.213286
3 C	-0.222875	31 O	-0.204969
4 N	-0.021105	32 H	0.191675
5 C	0.103674	33 H	0.207700
6 C	-0.430502	34 H	0.241163
7 C	1.111097	35 H	0.248121
8 C	-0.004848	36 H	0.246232
9 C	-0.393625	37 H	0.257275
10 C	-0.697400	38 H	0.173708
11 C	-0.234086	39 H	0.124963
12 C	-0.277082	40 H	0.198370
13 C	0.722859	41 H	0.235563
14 C	0.019851	42 H	0.130124
15 C	-0.137788	43 H	0.155154
16 C	-0.066764	44 H	0.228273
17 C	-0.554994	45 H	0.160979
18 C	-0.417326	46 H	0.154786
19 C	-0.670200	47 H	0.154948
20 C	-0.733180	48 H	0.142787
21 C	1.354816	49 H	0.147424
22 C	-0.159006	50 H	0.180230
23 C	-0.352616	51 H	0.170956
24 C	-0.433527	52 H	0.150753
25 C	-0.354890	53 H	0.283699
26 C	-0.348239	54 H	0.269684
27 O	-0.163669	55 H	0.261228
28 O	-0.268999	56 H	0.262163