! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.53598870179372 0.16686537295636 0.06414647044643 C -2.92666761831247 0.45319965216111 -0.06247570468413 C -3.65183348254567 -0.42861527146604 0.81441893445925 C -2.68334563054609 -1.26088472244867 1.47392628036645 C -1.38748794403561 -0.89107980947574 1.00813451954250 H -0.74042363806103 0.63863491722380 -0.49681037381621 H -3.36646921313990 1.17982098422126 -0.73335342017287 H -2.90837911200618 -2.06446684033405 2.16108578487093 H -0.45709027289813 -1.36639783452270 1.28962844225594 C -1.55481391340468 -2.71001470465390 -1.85373351656952 C -2.41568726393468 -3.48831156955564 -1.02482849095977 C -2.35037352076839 -1.76296052667502 -2.56337805180123 H -0.47710001947647 -2.79127712042549 -1.90404352112579 C -3.74971475518713 -3.02316139519338 -1.20843909932540 H -2.10904749814581 -4.26375463231521 -0.33586222712863 C -3.72025555978470 -1.94883063583844 -2.16813449680591 H -1.98402268593594 -1.00033522674542 -3.23630680044011 H -4.62585268206086 -3.37926153734204 -0.68191731375333 Fe -2.58988008242925 -1.48982862893015 -0.55419399682752 P -5.47002276128127 -0.46594657649916 0.94558072888339 P -5.18150939888061 -0.95658620426573 -2.57053845061304 C -5.82483488596928 -2.02917632284637 1.82667966094526 C -5.39499279195611 -2.23376012541746 3.14099616409633 C -6.56765718832325 -3.01934722826872 1.18243840781994 C -5.68534194146683 -3.42906496837534 3.78908518632533 H -4.85760323879241 -1.44798297410400 3.66591354357882 C -6.85716165501721 -4.21325209839986 1.83301217054113 H -6.95485064214782 -2.83280635640550 0.18346940536628 C -6.41281446332675 -4.42024406636435 3.13482011649554 H -5.35819092493860 -3.57967047393970 4.81379900608314 H -7.45590131349210 -4.96797402922910 1.33226730684475 H -6.65284421342815 -5.34609720704147 3.64959668191079 C -5.80313688256014 0.83664457245159 2.19518976945306 C -6.91091173256491 0.71993163811259 3.04075416045910 C -5.02941536305486 2.00132295598393 2.22917024339835 C -7.23851369876564 1.75828735785512 3.90559658279129 H -7.54065564320709 -0.16138463564297 3.00393247008807 C -5.35855614142126 3.03265652863744 3.10293439467124 H -4.16170841643066 2.10389545204827 1.58416955202409 C -6.46504973353929 2.91485361014920 3.93995171277054 H -8.11784264079463 1.65838059345098 4.53421102987266 H -4.74771156043382 3.93064674698466 3.12769723473007 H -6.72592886801335 3.72518732001520 4.61484808463807 C -6.02374142504231 -1.92932200498496 -3.88545745486755 C -7.00104071044672 -1.29034639592220 -4.65748514961393 C -5.76028961353940 -3.28379932172911 -4.09520744687917 C -7.69849448259596 -1.99772458749715 -5.62750952067150 H -7.20685698272959 -0.23385388121780 -4.50208415722067 C -6.46694837508332 -3.98996413158588 -5.06624206785021 H -4.99789731546475 -3.78777347925642 -3.50822621652435 C -7.43575008260979 -3.35117041269572 -5.83175246145483 H -8.45051014385695 -1.49229883096723 -6.22667536153846 H -6.25444655659820 -5.04333339041446 -5.22437372416295 H -7.98529123202674 -3.90415213675358 -6.58783656596918 C -4.54079854302550 0.48055142074601 -3.51385212978955 C -3.84963972865289 0.31935569975855 -4.71894387376367 C -4.80590561174405 1.76720858582940 -3.03874844914103 C -3.39820123360312 1.43281406747955 -5.41731370801953 H -3.68247111594330 -0.67823736714652 -5.11811907648130 C -4.35735267704905 2.88083861210273 -3.74350574356483 H -5.38526480232779 1.89231700166561 -2.12397283018407 C -3.64689596931917 2.71395188370721 -4.92758329557128 H -2.86086681791905 1.30251798826556 -6.35226261018181 H -4.57364038460006 3.87760700036386 -3.37064862322970 H -3.29856273283185 3.58234129949381 -5.47947269297114 Ni -6.50443316584301 -0.26460339285381 -0.94223397053251 C -9.25268587090534 2.40793711291424 -2.15406731945603 C -8.83910460256759 2.81742811465590 -0.87502198855585 C -9.07924785296766 1.09996465798345 -2.56139123431135 C -8.24214838276436 1.93227929356369 0.00875660499453 H -8.97978635899659 3.85104998931576 -0.56972529241228 C -8.44929102276269 0.17459914224264 -1.70106010277370 C -7.99928973586289 0.64044284886898 -0.45122066866153 H -8.54040858495595 -0.89352724221960 -1.91093517988208 H -9.50051136213082 0.75458469521212 -3.50194316511601 H -7.92775044315678 2.24190267672807 1.00042514590058 H -9.75360596605114 3.11674741147854 -2.80620930686868 O -8.70316992180216 -0.81993307430018 0.99755817483357 S -10.12463582255825 -0.56008117642825 1.47907060007346 O -11.07247176643832 -0.26177396034776 0.39530186363364 O -10.18092158032219 0.26177176939944 2.70156643654605 C -10.57561875608581 -2.30701438184248 2.06530429419368 F -10.44135461898893 -3.20006094985619 1.06551433353817 F -9.77321087503624 -2.69146537067716 3.07600393315965 F -11.84517107852057 -2.34658876260849 2.49650841964220 *