! wb97x-d3 ! def2-TZVPP ! def2/J RIJCOSX GRIDX6 NOFINALGRIDX ! grid4 nofinalgrid ! scfconv7 ! smallprint printgap noloewdin ! NOSOSCF %MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 end %pal nprocs 8 end %cpcm smd true smdsolvent "WATER" end *xyz 0 1 Cl -1.6468851603 -0.5511645075 -2.4262375538 Cl -4.8179977772 2.9482520659 0.0623376552 F 3.7892577387 0.3594671178 -1.6203754352 F 4.1082449096 1.6167026225 0.1069943150 F 4.7386237897 -1.8222957456 -0.1894636816 F 5.0934369943 -0.5051190829 1.5184100326 O 2.6917414900 -0.1036070036 0.2661092907 N -0.9536190715 -2.0688150113 0.9693927208 N -2.0368519712 -1.8316254966 1.7134910267 N -2.4726484915 -3.4035666608 0.1727839098 C 0.3167939655 -0.2145167230 -0.0186197101 C 0.2510635391 -1.2771435134 1.0868920696 C 1.5148959045 0.7110047221 0.1485364626 C -0.9586208985 0.5910476458 -0.0477502505 C -1.9032683822 0.4933448878 -1.0659716355 C -1.2657231370 1.4393520476 1.0147743682 C 3.8331012790 0.3405430502 -0.2622018854 C -3.0906414070 1.2112633825 -1.0455484758 C -2.4372576932 2.1715989743 1.0650673453 C -1.2332356003 -2.9939872003 0.0526473281 C -3.3430252851 2.0483191059 0.0251346819 C 5.0013143801 -0.5458829565 0.1699081490 C -2.9123360555 -2.6566353731 1.2017461178 H 0.4403365766 -0.7338250262 -0.9705931381 H 1.1058827650 -1.9479088344 1.0265137122 H 0.2522413837 -0.8253278787 2.0776448196 H 1.5687347237 1.3819434798 -0.7104561047 H 1.4335469331 1.3190239348 1.0502351641 H -0.5766090062 1.5290000395 1.8449609977 H -3.8040555757 1.1139414025 -1.8518364082 H -2.6381614551 2.8196796497 1.9062915894 H -0.5092823598 -3.3494623421 -0.6631836015 H 5.9454533341 -0.2271851558 -0.2725904777 H -3.9147714634 -2.7268868162 1.5941440241 *