! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.23445567856072 -0.62310142281719 0.08302687271564 C -2.50192891575927 0.01638952737079 -0.05124533866224 C -3.46706217074152 -0.74524572152215 0.69602959571755 C -2.77454927024015 -1.85749998971671 1.28352772839990 C -1.40416698487285 -1.78129100575733 0.89823117463480 H -0.31577579131654 -0.30738238870613 -0.39330577581207 H -2.70606705887731 0.90569372995134 -0.63254627283559 H -3.22980452706403 -2.63432907229277 1.88285223278351 H -0.63617110620500 -2.50067278731927 1.14987040745469 C -1.76930369631419 -3.00119555961948 -2.26975741024572 C -2.69521858753776 -3.79403919807251 -1.52879307602738 C -2.46712718043883 -1.87636713741071 -2.80000589912287 H -0.70917867322794 -3.19241832382754 -2.37208451596543 C -3.97000100292255 -3.15886514057000 -1.59420493567791 H -2.46357547296474 -4.69411201820991 -0.97518566503958 C -3.83845227366246 -1.96300371873200 -2.38357939302617 H -2.03245881256059 -1.06427339767764 -3.36643764085745 H -4.87934435321856 -3.49233165258585 -1.11183981331859 Fe -2.61808180102066 -1.88563296266427 -0.76163340876225 P -5.25735605993598 -0.39413226244655 0.78359319474050 P -5.21039251089286 -0.80720448822499 -2.68936829688939 C -5.76155406914862 -1.58805659605384 2.09160121357010 C -5.60034693550618 -1.32637155584942 3.45372683244725 C -6.30406633403296 -2.81064101574563 1.68879247039285 C -5.97301532286742 -2.27938735644825 4.39662302557731 H -5.19146830055563 -0.37372857993278 3.77888997799844 C -6.66254473932406 -3.76780835662745 2.63171298319582 H -6.46704617632128 -2.99578763590935 0.62862754288853 C -6.49867220452888 -3.50226268783627 3.98824833294840 H -5.85399401077544 -2.06442387259749 5.45470880446412 H -7.08450688884697 -4.71487946305069 2.30757319172558 H -6.78953209399323 -4.24350418008381 4.72706405086179 C -5.27435473478578 1.23782791404646 1.63362990109317 C -6.43374177212190 2.01610949004321 1.56450065921576 C -4.16754207564958 1.72364823429658 2.33878920705270 C -6.49009000740923 3.25455896259426 2.19385602287714 H -7.29311366945317 1.65792388541053 1.00734710044076 C -4.22762592599426 2.96330233711060 2.96730296839478 H -3.25659656473380 1.13434896608941 2.39383804002800 C -5.38693737319848 3.73080292325269 2.89579748149793 H -7.39544258255860 3.84992452148694 2.12300854856743 H -3.36296921738142 3.33141710776099 3.51228175655884 H -5.42807141364702 4.70157508306655 3.38146240423803 C -5.89804855454801 -1.44422014687007 -4.27207409431331 C -6.70638632007544 -0.60165730891763 -5.04231545592991 C -5.70758893094114 -2.76868464804327 -4.67370442584530 C -7.31889682858153 -1.08265735118236 -6.19251258406462 H -6.87782379980022 0.42388497989178 -4.73182690033148 C -6.32609481669975 -3.24615812051675 -5.82659647421976 H -5.07142647216481 -3.43011423126913 -4.09220006656641 C -7.13460540664372 -2.40654792613536 -6.58554039423621 H -7.95188232325894 -0.42017207021748 -6.77544913741120 H -6.17047302391958 -4.27714897433039 -6.13175004482158 H -7.61940030756154 -2.78085885815293 -7.48271797868678 C -4.37387618634571 0.73869301296030 -3.22200185475570 C -3.70366784313130 0.82641054121706 -4.44661268584473 C -4.42237849052181 1.85599050676772 -2.38704608796535 C -3.06969561926996 2.00819857196259 -4.81224739203900 H -3.69492821151113 -0.02610129863734 -5.12126468685559 C -3.79001154443242 3.03922412481596 -2.75580207846587 H -4.97399729340956 1.80522884884316 -1.45134166284629 C -3.10944414504587 3.11483953904679 -3.96638229719770 H -2.55309593326317 2.07003465557263 -5.76580516912189 H -3.84676758795690 3.90508443142543 -2.10259272769911 H -2.62314271817966 4.04061461177009 -4.26043894613452 Ni -6.55896365972074 -0.59986676140055 -0.98812864372092 C -8.11134676968957 3.06562973528216 -2.56432048629522 S -9.46714893332912 1.75972351698401 -2.74386719964108 F -7.36524624748004 2.81518397915330 -1.46091565915019 F -8.63810714465032 4.29011174832630 -2.43554468880540 F -7.29007519273825 3.06370068568504 -3.62775707350472 O -8.64018009471298 0.49970935206194 -2.95311375105992 O -10.19841006848636 2.15551060520028 -3.95158956568132 O -10.16662315782884 1.80956600154282 -1.44592204537607 C -8.23386672497981 -1.04608141368704 -1.58989901249259 C -8.47244951836889 -0.53156118310193 -0.33774117719757 C -8.73839241887695 -2.17215772154495 -2.40080334401995 C -9.17963141017301 -1.23342884309322 0.80686389442917 H -8.56636721934568 0.55752278587289 -0.28945633150471 C -10.01958137255314 -2.84381352229883 -1.87817107343643 H -8.90761217958658 -1.77432564559596 -3.40928912408929 H -7.93612555708711 -2.91334910012115 -2.52636616424852 C -10.69080397405954 -0.93010758658206 0.82432645438776 H -8.99837906591685 -2.31364089969915 0.78704473373388 H -8.72905101604606 -0.87166596470394 1.74044827494539 H -10.32866678824706 -3.56788973701299 -2.64179380848091 H -9.77719870737772 -3.43972017470076 -0.98991597212068 C -11.18203424453379 -1.87871887160661 -1.55792546595277 H -10.83707777841295 0.11980857816248 0.54107556463585 H -11.05216662272887 -1.03434276042218 1.85631762687147 C -11.56286860977606 -1.81586736986031 -0.07107281394893 H -12.06692019883931 -2.19869837216137 -2.11985290129679 H -10.94622817027265 -0.86875498331786 -1.91512381170773 H -12.59268733712271 -1.44510703310630 0.01060878041348 H -11.57651111862815 -2.83991306842720 0.33251864942848 *