! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.49613458053766 0.22143338386536 -0.14265372640963 C -2.87155332914872 0.56992419671310 -0.28221754300487 C -3.63267301467973 -0.19733777170232 0.66801890680778 C -2.70250258004707 -1.02439425465175 1.38524805168443 C -1.39310064294289 -0.76514542294734 0.88185832630807 H -0.68266816483889 0.60511862638457 -0.74389091969979 H -3.28272055313577 1.25805070978885 -1.00902250662938 H -2.96056643548458 -1.75826624318005 2.13606120134822 H -0.48604920326088 -1.26652090561517 1.19307156733881 C -1.68104765127859 -2.76905758245431 -1.84389218531348 C -2.55263965085125 -3.44757232990402 -0.94164226464473 C -2.45851376123255 -1.85227908744729 -2.61190984451859 H -0.60797674354992 -2.89374367470254 -1.90594218546402 C -3.87230240754645 -2.94571136449584 -1.14063755137365 H -2.26052343777762 -4.17983364182861 -0.20079620637477 C -3.82608304665289 -1.95391466884703 -2.18311027719032 H -2.08104993033900 -1.15868642403527 -3.35045316900034 H -4.75216847343991 -3.23016376716211 -0.57848310853284 Fe -2.64017580717888 -1.41857572052305 -0.62042023237193 P -5.45482560580799 -0.13563330543327 0.76979392504316 P -5.26687753377068 -0.95505840731203 -2.68217625514756 C -5.84851732379820 -1.56404935665567 1.86220520347611 C -5.42831133435765 -1.61825794509502 3.19499314160840 C -6.60722664670352 -2.61511708752075 1.34340571922564 C -5.74166803053614 -2.71922003555894 3.98376662593544 H -4.86914745279726 -0.78703583584304 3.61746011469030 C -6.92155391165029 -3.71744094827520 2.13362481741187 H -6.96050609953110 -2.55356523200932 0.31467461668821 C -6.48463644023725 -3.77223861233393 3.45322366295060 H -5.41247376378589 -2.75283053814718 5.01851438260146 H -7.51612694185972 -4.52758476608572 1.72113182183305 H -6.73254458536671 -4.62878428058668 4.07373389440659 C -5.72360248383012 1.29256298060622 1.90107927544665 C -6.88910943565772 1.33801857283881 2.67298370544575 C -4.85110229114733 2.38347057805028 1.92344698983324 C -7.16382292063978 2.44407657155167 3.46577119318093 H -7.58772297286006 0.50702824604575 2.65158540809846 C -5.13816362182606 3.49729909974260 2.70766185805907 H -3.93704029013245 2.36365282189576 1.33718807349908 C -6.29360086282241 3.53054593264985 3.48069805655490 H -8.07190424151639 2.46402929263214 4.06095117936727 H -4.45214961130063 4.33949632523780 2.71506021594230 H -6.51889075618286 4.40152915194305 4.08927841434844 C -6.11953114033801 -2.07019770202182 -3.87953416410126 C -7.02284941371876 -1.50845003995642 -4.79086563584464 C -5.97629904589636 -3.45956471715764 -3.84289030238537 C -7.75897844161326 -2.31605733434195 -5.64827297484673 H -7.13347973082631 -0.42815129510990 -4.84373906252961 C -6.72033309348130 -4.26743866354577 -4.69952210826859 H -5.27098949268364 -3.91493108829716 -3.15398871680449 C -7.61371124769348 -3.70112699935290 -5.60216050679045 H -8.44804897027576 -1.86291809753779 -6.35540856604058 H -6.59345225349305 -5.34585313996621 -4.66328833283417 H -8.19121768183270 -4.33326694415724 -6.27029902006847 C -4.51964595538839 0.28854140508658 -3.81668635588022 C -3.93439014143442 -0.07402970901543 -5.03441867678787 C -4.56248459398255 1.63661437603233 -3.45410188269412 C -3.38255826145670 0.89670468837861 -5.86249156230653 H -3.92131141061078 -1.11850363429900 -5.33664283133181 C -4.00963091214334 2.60817607975263 -4.28438359264803 H -5.05328823274786 1.92285847420096 -2.52584835028039 C -3.41629928440952 2.23858729627889 -5.48713443037230 H -2.92961352366871 0.60699004385772 -6.80650534936333 H -4.05150092103311 3.65414371430176 -3.99413842099509 H -2.98822020973705 2.99550410584037 -6.13829051973591 Ni -6.52608656579133 -0.15081485013624 -1.10823960203723 C -8.41723184411034 0.34121875138988 -0.54290118089449 C -8.00545807593040 1.52375863513142 -2.62553725850262 C -8.32131837884817 2.61794283106437 -0.54405602805981 H -8.83524491401189 -0.51397684401154 -0.01044210774003 C -8.26694214518499 0.28642898033486 -1.97879167717894 H -8.59629578534012 -0.57244308614374 -2.56170909007650 H -7.84702846177339 1.54801331000129 -3.70079103817788 O -8.35699837986484 3.84776684140197 0.17667088778038 S -9.76362658517193 4.68549684179546 0.20922228588226 O -9.40480039582960 6.09350779663112 0.24909272275075 O -10.72155528354666 4.12218943280164 -0.73184280040509 C -10.36829017182396 4.25714029986997 1.95912965865535 F -10.54057338273036 2.94765577006811 2.09882864652767 F -9.48712833325174 4.69590803554462 2.86019540859712 F -11.53709738833222 4.88191799815909 2.14603224015010 N -8.57140734234424 1.54720759598748 0.12333623829406 C -7.97851188901527 2.69983326264911 -1.91114904920476 H -7.78200125659138 3.65896025889817 -2.37653117690868 *