! 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 -4.5990834772 0.4333536782 -0.3132885942 O -1.2582545833 -0.5232021595 -0.8269855599 N -2.2061431785 1.5471241207 -0.3695448060 N -2.4933984533 2.4443313989 0.5782806520 N -2.3019595583 3.4428006088 -1.4175446135 C -3.8747897279 -1.6969668304 0.6576392931 C -3.5753819294 -0.5185802091 -0.3009982732 C -2.1937181601 0.1382218627 -0.0407276623 C -4.1524548490 -1.1971758893 2.0785700437 C -5.1177309994 -2.4221038154 0.1352793940 C -2.7102127337 -2.6901256224 0.6924677278 C 0.0676879424 -0.4237174842 -0.5277174797 C -2.1106309079 2.1550062450 -1.5585352828 C 0.9048986699 -1.2870424804 -1.2256908281 C 0.6068231250 0.4635914239 0.3949363011 C -2.5372052899 3.5683835522 -0.0975795769 C 2.8346481189 -0.3781621475 -0.0821553307 C 2.2672705045 -1.2592715961 -1.0038274444 C 1.9782758698 0.4730549643 0.6071837992 C 4.2917335920 -0.3438905887 0.1424601521 C 5.1799619062 -0.4248097571 -0.9295171651 C 4.8160566283 -0.2256603829 1.4291003716 C 6.5494599917 -0.3891785878 -0.7220436135 C 6.1853911829 -0.1869710483 1.6376059878 C 7.0581215287 -0.2690518319 0.5627256475 H -3.5391124375 -0.9148556629 -1.3219265088 H -1.9345595478 0.0936139968 1.0235464430 H -3.3222094799 -0.6253839234 2.4992914628 H -5.0504914164 -0.5794125132 2.1335382980 H -4.3183781072 -2.0440747553 2.7457266401 H -5.9755145396 -1.7543545347 0.0619951377 H -5.3886490120 -3.2453269151 0.7990110547 H -4.9396387161 -2.8460349923 -0.8553729421 H -2.4314988836 -3.0270219603 -0.3069888055 H -2.9992804126 -3.5731390848 1.2653888895 H -1.8153234393 -2.2861038934 1.1694509878 H -4.6190170074 0.9091577808 0.5231804710 H -1.8889109109 1.6376647584 -2.4781269418 H 0.4774924041 -1.9847218849 -1.9339118835 H -0.0046374116 1.1739591854 0.9344450703 H -2.7402354683 4.5127945433 0.3824965417 H 2.9004420241 -1.9549677487 -1.5397746780 H 2.3865670470 1.1922534211 1.3057230444 H 4.7944247485 -0.4892150153 -1.9394763052 H 4.1453881254 -0.1885105275 2.2785445668 H 7.2212265922 -0.4450720817 -1.5685767602 H 6.5717672074 -0.1014670927 2.6447763626 H 8.1273531513 -0.2393722610 0.7251509655 *