! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.58959678739796 0.52358545411247 0.23823212623953 C -3.00109507612624 0.70819709797118 0.16073032914515 C -3.63408678880705 -0.28924107940249 0.98260665002939 C -2.58989237629334 -1.08992849364567 1.55855195883215 C -1.33739820554387 -0.58714578588688 1.09691698476854 H -0.84526374393372 1.09667389661416 -0.29831981579497 H -3.52128343557796 1.44303606403729 -0.44053412406294 H -2.73272898241033 -1.96028436705018 2.18374237810223 H -0.36636295908851 -1.00807780715517 1.32280402144854 C -1.42326295929607 -2.09488134690247 -1.94973188977287 C -2.08238068258999 -3.06049774867669 -1.13160439813649 C -2.41616202973024 -1.25072088677597 -2.52973527943590 H -0.35369163332807 -1.99380707446624 -2.07844441493924 C -3.48502822492873 -2.81080651965063 -1.19185364351816 H -1.60194860676202 -3.82198558435849 -0.53168100273204 C -3.70114859563288 -1.68750083904638 -2.06334020546142 H -2.24104230181676 -0.40074020935174 -3.17546728527591 H -4.25415330518813 -3.35326025662848 -0.65723641681888 Fe -2.52368051638602 -1.16073666496063 -0.48355317360988 P -5.44348794709356 -0.45621495398344 1.09813540896332 P -5.32717848188450 -0.92888646301419 -2.38045634403346 C -5.70621917044810 -2.13606801458674 1.79305225936686 C -5.24619889716123 -2.49768346168016 3.06355244059470 C -6.42511613329004 -3.06337022097230 1.03572704557068 C -5.47431857686107 -3.77942286069726 3.55084914881986 H -4.72910935056324 -1.76632229030881 3.67996169138743 C -6.65567142566812 -4.34540689898871 1.52632896277029 H -6.81553879707998 -2.76793163768938 0.06289744668965 C -6.17480371842658 -4.70613358608367 2.78087636118383 H -5.11524405842865 -4.05316080143191 4.53892678451805 H -7.22170348366124 -5.05643664707664 0.93161145800742 H -6.35863119212505 -5.70450312633343 3.16774852307036 C -5.85783944244865 0.62625554908763 2.52717399416000 C -7.00540313438891 0.35881042463228 3.28266905502011 C -5.13676840790556 1.79742619244102 2.77480339040896 C -7.42143788449451 1.24869255289400 4.26542109461771 H -7.58503291593533 -0.53970899267394 3.09457461927202 C -5.55620499386481 2.68529444462201 3.76190063923292 H -4.24111834998317 2.01678832057594 2.20031924460533 C -6.70020745162151 2.41616799661736 4.50652716661238 H -8.31836036632406 1.03052374788968 4.83775364254214 H -4.98464835131405 3.59037539808904 3.94735150584686 H -7.02926541384482 3.11222196996546 5.27273490811442 C -6.19017361184599 -2.26936534897236 -3.30334165506600 C -7.58768809115148 -2.22664867012033 -3.36515968634403 C -5.50760603397952 -3.32077575019592 -3.92384247395681 C -8.28689253990527 -3.21171862360705 -4.05477761607692 H -8.12335385727391 -1.42742660486054 -2.85762388610905 C -6.21292543694984 -4.30548393235298 -4.60887554305473 H -4.42379345007777 -3.37553135890307 -3.86315311591520 C -7.60235499617498 -4.25143066345076 -4.67799411910220 H -9.37173205103816 -3.16998136812399 -4.09504764548552 H -5.67453620118434 -5.11900433951369 -5.08706147282527 H -8.15091590479824 -5.02366676118169 -5.20999687224671 C -4.91168759011639 0.30584196981455 -3.68075115570766 C -4.62835608226530 -0.04972053847564 -5.00233274323510 C -4.89094214654145 1.65418348106504 -3.31425381231557 C -4.31218452092627 0.93009799551807 -5.93699966856310 H -4.66414178116548 -1.09358797622176 -5.30290997651363 C -4.56753477613561 2.63269072844632 -4.24971933753204 H -5.15534469438947 1.93520106056540 -2.29659485842355 C -4.27649310950661 2.27150818426108 -5.56131645597183 H -4.09648699857812 0.64666261603479 -6.96330366561228 H -4.55826526550359 3.67811398109509 -3.95490808822244 H -4.03225724429748 3.03470685885260 -6.29488851829350 Ni -6.49753143882757 -0.08192341742817 -0.74026812676786 C -8.08712831822485 2.96556168117168 -2.03020956081211 C -7.96455043652389 3.28719251404916 -0.65330810554478 C -8.12378038294771 1.64895079248251 -2.40398624204328 C -7.96234726814695 2.29363090688867 0.28524596280320 H -7.88270770607280 4.32495498199276 -0.34291859809645 C -8.05550007892106 0.94107729896554 -0.17177183199175 H -8.16552778984542 1.35178680847706 -3.45091683756157 H -7.87419534591891 2.49216894906623 1.34921404240921 H -8.14479978946782 3.74480016790167 -2.78253519808750 O -8.75209031118781 0.00171704915373 0.72342153185515 S -10.37938541538868 0.06684995662810 0.86237518050297 O -10.94173867950347 1.22069310131925 0.17221439856559 O -10.70126623461331 -0.27706875960304 2.24213519347728 C -10.83435989662993 -1.47525368316784 -0.15644020381786 F -10.62642839638714 -1.26555419094345 -1.45651754892388 F -10.10458223270931 -2.52126738470545 0.24426197569096 F -12.13016263743637 -1.74121896277509 0.04314933836961 N -8.12690610178676 0.62364876078271 -1.50115024980239 *