! 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 "1-OCTANOL" end *xyz 0 1 Cl -5.6680680940 -0.0985780435 0.2525775992 O 1.9681164245 -2.3798477109 -0.8089395695 O 0.0494157379 -0.5939241823 -0.9223066119 N 1.2323409446 1.1014285518 0.1281764217 N 1.1737191717 1.7044415983 1.3191672935 N 1.5132206777 3.2057669001 -0.3048011912 C 3.6047025638 -0.9476661057 0.3267373829 C 2.3272983101 -1.0471318943 -0.5483727595 C 1.0713971456 -0.3313302644 -0.0044097653 C 4.6564103290 -1.8759119591 -0.2950262946 C 4.1924656431 0.4672997717 0.3291711118 C 3.3430353877 -1.3836554825 1.7706658173 C 1.4331134238 2.0101471768 -0.8333290454 C -1.2521027332 -0.4432830349 -0.5678238120 C 1.3508603005 2.9637473834 1.0122984524 C -1.6945504460 0.0611180933 0.6494029717 C -2.1787286519 -0.8366177229 -1.5307856165 C -3.0578243856 0.1627137673 0.8978682699 C -3.5340685231 -0.7329335684 -1.2822907239 C -3.9691994567 -0.2321789672 -0.0632913578 H 2.5633894010 -0.6102105509 -1.5262648359 H 0.8241984402 -0.7057965860 0.9941412115 H 4.8299355363 -1.6394050599 -1.3475563571 H 5.6081107271 -1.7568510576 0.2254257234 H 4.3845417018 -2.9292644274 -0.2326229361 H 5.1943658179 0.4428170800 0.7624101100 H 3.6210171205 1.1732755456 0.9292190554 H 4.2913030265 0.8715765612 -0.6805358058 H 4.2801865570 -1.4080001394 2.3298597722 H 2.9160805478 -2.3878342063 1.8428184162 H 2.6776094550 -0.6992793408 2.3007780591 H 1.8822579990 -2.8609012639 0.0216887963 H 1.5071818248 1.7655896632 -1.8814997804 H 1.3587985925 3.7379760298 1.7634384867 H -1.0148729433 0.3931781529 1.4219104813 H -1.8322494744 -1.2308351368 -2.4776015026 H -3.3935567128 0.5585767678 1.8467053168 H -4.2433011204 -1.0447272920 -2.0370288200 *