! B3LYP/G D3 def2-TZVPP Autoaux TightPNO TightSCF %pal nprocs 24 end %maxcore 5000 %basis newgto Fe "CP(PPP)" end end %scf maxiter 1000 end %method SpecialGridAtoms 26 SpecialGridIntAcc 7 end %cpcm smd true solvent "Acetonitrile" end * xyz 2 6 Fe 0.16199800 0.84415800 -0.58141600 N 0.35304900 -1.25550000 -0.14936200 C -0.68853300 -2.10331200 -0.05116300 C 1.57935900 -1.66272300 0.22683000 C -0.54922200 -3.39701400 0.43478100 H -1.65156300 -1.71639300 -0.36517800 C 1.79339400 -2.94034500 0.74823900 C 0.71680700 -3.81850500 0.85215200 H -1.41313800 -4.05028400 0.49640600 H 2.79067800 -3.23239600 1.06217000 H 0.86108200 -4.81713900 1.25407800 N 0.14687600 2.98243400 -0.23074800 C 0.05640800 3.48072800 1.01615500 C 0.36757300 3.82033100 -1.26464300 C 0.21147200 4.84663400 1.26497800 C 0.51636700 5.19032100 -1.09581300 H 0.43136300 3.36326600 -2.24626400 C 0.44238700 5.71245200 0.19869400 H 0.14748600 5.21475400 2.28404900 H 0.69366900 5.82622300 -1.95661500 H 0.56509000 6.77726200 0.37368700 N 1.18056000 0.84693000 -2.50032000 C 0.61589800 0.57671600 -3.69023300 C 2.50320200 1.10880400 -2.43439800 C 1.34655600 0.56534200 -4.87396700 H -0.44891200 0.36633800 -3.67719400 C 3.30272600 1.10509000 -3.57676900 C 2.71599900 0.83562500 -4.81340800 H 0.85343600 0.34465900 -5.81485200 H 4.36549300 1.30881300 -3.49051600 H 3.32033800 0.82882800 -5.71580200 N 2.34099300 0.71704900 -0.00851700 N 0.11908400 1.14217200 1.93771100 C 3.06179100 1.44792400 -1.07020400 H 2.92447800 2.51908200 -0.89165000 H 4.14020900 1.24628500 -1.04135400 C 2.73087100 -0.71418500 -0.00658200 H 3.52412600 -0.89572900 0.72804200 H 3.15029300 -0.95627400 -0.98907200 C -0.30710600 2.53706900 2.13721600 H 0.08761500 2.92255000 3.08572100 H -1.39893300 2.54109600 2.22109200 C 1.51418700 0.86186900 2.33810800 H 1.60539100 -0.21666000 2.47971000 H 1.72700200 1.33829600 3.30506200 C 2.53544700 1.34800000 1.31782600 H 3.54368400 1.13393200 1.69870300 H 2.45770700 2.42900300 1.18846100 C -0.82035800 0.19911200 2.39206500 H -1.86193800 0.40596200 2.17169200 H -0.48061100 -0.82478700 2.47579800 N -1.88848300 0.73249100 -1.24314900 C -2.96773800 0.69719200 -1.66025900 C -4.31885400 0.64205200 -2.18599800 H -4.67962600 1.65825700 -2.37589100 H -4.32277700 0.07602400 -3.12339300 H -4.97756000 0.15174400 -1.46197500 * %eprnmr nuclei = all Fe {fgrad, rho} end