! 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 *xyz 0 1 O 0.8886491297 0.5537093175 -1.2396252453 N 0.9389043866 -2.2525047217 -0.5254585364 N 0.9207479237 -3.0270702350 0.5627717500 N -0.9698478497 -3.2864435070 -0.6137709509 C 3.2217373563 0.8189203730 -0.4285198000 C 1.8600664477 0.0519639477 -0.3719056846 C 3.9614984282 0.2726936299 0.8078405461 C 1.5627857325 0.1167153089 1.1111142821 C 2.8672135079 -0.1230392486 1.8229963393 C 2.0666383163 -1.4071711808 -0.8138036737 C 2.9632388959 2.3182491829 -0.2604510954 C 3.9948650479 0.6044914018 -1.7238541977 C 0.4396010319 0.4666038202 1.7298521464 C -0.1978679764 -2.4140415206 -1.2146121069 C -0.2398184337 -3.6303979098 0.4677341346 H 4.6489931005 1.0156384899 1.2146504757 H 4.5757193284 -0.5904615705 0.5419042803 H 2.9240032277 0.4509287216 2.7479891164 H 2.9483399612 -1.1761486421 2.1038495890 H 2.9303952476 -1.8624612737 -0.3333646867 H 2.2407012481 -1.4253863061 -1.8903757740 H 2.4240995187 2.5505413949 0.6601606627 H 3.9123258657 2.8552546163 -0.2231794588 H 2.3965366988 2.7247469619 -1.0992217896 H 4.3039862896 -0.4319337129 -1.8659003235 H 3.4043799192 0.9047481582 -2.5910915844 H 4.9053372337 1.2063485056 -1.7246739328 H 0.3916971434 1.2609259525 -0.8193480678 H -0.4170127800 -1.8787978576 -2.1244622075 H -0.5690902070 -4.3487510260 1.2021248254 C -0.8689459186 0.7963184134 1.1182872139 C -3.3376870115 1.4483923604 0.0052734522 C -1.7825093326 -0.1970320592 0.7799660803 C -1.2320753502 2.1269682893 0.9131864856 C -2.4567043882 2.4593230398 0.3531345809 C -3.0090608746 0.1193130194 0.2200046733 H -1.5359323121 -1.2342282068 0.9547009983 H -0.5458411995 2.9178776272 1.1919318694 H -2.7227385867 3.4946593225 0.1907647016 H -3.7006323994 -0.6668346002 -0.0494354971 Cl -4.8642366013 1.8510756989 -0.6966591238 H 0.4770162650 0.5474914110 2.8139887437 *