! wb97x-d3 ! def2-TZVPP ! def2/J RIJCOSX ! DEFGRID2 ! scfconv7 ! smallprint printgap noloewdin ! NOSOSCF %MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 end %pal nprocs 4 end %cpcm smd true smdsolvent "1-OCTANOL" end *xyz 0 1 Cl 1.0693003026 -4.8372384032 1.1756064778 F 5.1232645623 0.8477350689 -1.5583234774 F 3.3428542927 0.5691203202 -2.7851259375 F 1.7909467010 1.7114398079 -1.0077316506 F 3.5727135764 2.8918844143 -1.2078182755 F 3.3059278043 1.6472891911 0.5300253980 O 2.2675975934 -1.0387914590 -0.7095930392 O -6.1750171460 -0.0223042434 -1.7430018074 N -2.5417328628 -0.3227999126 0.0754442026 N -3.6971828937 -0.5355220102 -0.5490270712 N -3.4426372182 1.6374584967 -0.1056613198 N -5.9033435029 2.1823746280 -1.2890123178 C -1.6701178775 -1.4108222400 0.3237197210 C 0.5344755648 -2.3666014104 0.2185270727 C -0.3383365474 -1.3204320768 -0.0477043158 C 1.9916897557 -2.2881649404 -0.1345509738 C -2.3941531430 0.9950805605 0.3532731721 C -2.1726267169 -2.5476964757 0.9327517834 C 0.0174736963 -3.5046966210 0.8328231455 C 3.6320695917 -0.8089835662 -0.8869410425 C -1.2745777738 1.6167238671 1.0613085065 C -1.3186816605 -3.6070980148 1.1818874701 C 3.8029673050 0.5590330460 -1.5134025332 C -4.2049680085 0.6660131329 -0.6409016532 C -0.8520397024 2.8815704019 0.6553479326 C -0.6512024821 0.9996476152 2.1455233982 C 3.0992630871 1.7231284877 -0.7830789682 C 0.1931198865 3.5116695680 1.3113459139 C 0.3952495252 1.6335822247 2.7955850029 C 0.8234408357 2.8864502553 2.3778481752 C -5.5253562610 0.9020081820 -1.2806543677 H 0.0186208592 -0.4297220626 -0.5437538501 H 2.5936625603 -2.4359018604 0.7722417641 H 2.2575289957 -3.0980057618 -0.8271267812 H -3.2144032359 -2.6085269347 1.2170530569 H 4.1821316597 -0.8439038926 0.0610925723 H 4.0944013989 -1.5449166401 -1.5593001059 H -1.6936658083 -4.5028045889 1.6576935826 H -1.3350753290 3.3671666713 -0.1826277162 H -0.9876447879 0.0350143109 2.5016599931 H 0.5196935712 4.4899218605 0.9837129872 H 0.8734424590 1.1478831314 3.6359622859 H 1.6427895971 3.3765269284 2.8874747604 H -5.3242001682 2.9041592405 -0.8917176715 H -6.7862496639 2.4464436099 -1.6967067224 *