! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.58761558410520 0.42168358898194 -0.01247166980625 C -2.99235898118441 0.65677829642768 -0.06463573074724 C -3.63423104437769 -0.23254914530768 0.86701325678341 C -2.60129877585290 -1.01463482388658 1.48873801461983 C -1.34751860152678 -0.60994520330272 0.94270885140367 H -0.84195032412131 0.90890393692965 -0.62635043163736 H -3.49796721327029 1.35886286271452 -0.71491389936783 H -2.75944925419349 -1.81060366350085 2.20307640671459 H -0.38598733730544 -1.04603990218205 1.17972436408077 C -1.60003427585999 -2.48487393088284 -1.87308553128492 C -2.35604359011065 -3.28274336354898 -0.96519469071406 C -2.49618456452433 -1.60888424029956 -2.55268721588223 H -0.52535892366659 -2.50699850120867 -1.99623796584865 C -3.72444131129961 -2.89878217049564 -1.06941728789763 H -1.95966177798023 -4.01763648070115 -0.27752453867381 C -3.82387603513106 -1.86044836643016 -2.06272758955921 H -2.22378342398015 -0.85155315593659 -3.27456905692941 H -4.53708817986037 -3.28785156103658 -0.47035277275418 Fe -2.61183149884369 -1.28718010894225 -0.53512947318902 P -5.43911257053291 -0.31563402052245 1.09474634059246 P -5.34441861142701 -0.93268829803780 -2.41454233370556 C -5.70972510551199 -1.91076667723343 1.95577403263083 C -5.23190292436820 -2.11947912148643 3.25329458620169 C -6.42407264561706 -2.92193398680902 1.31283995015007 C -5.43431795150571 -3.34337186131091 3.87991335123074 H -4.72224997391456 -1.31583805412397 3.77922643946436 C -6.62865475622612 -4.14482276447158 1.94397600466874 H -6.84712642636062 -2.73654280379352 0.32794430649421 C -6.12675050421702 -4.35868408878162 3.22331913746989 H -5.06542758022442 -3.50010451276561 4.88954797756911 H -7.20164333178528 -4.91870900847653 1.44288939508369 H -6.29534516214659 -5.30957134306138 3.72069133654883 C -5.73363596034282 0.90799417870053 2.42707222662452 C -6.98198965937034 0.90567177773915 3.05976612754038 C -4.76923638329465 1.84679497674816 2.79960642246817 C -7.24777993579851 1.82382830994171 4.06701639913133 H -7.74631199907456 0.19505217744567 2.75674459860096 C -5.04769033865532 2.77017094360832 3.80403728953089 H -3.79590783037386 1.85316716157388 2.31735579042889 C -6.28461055112524 2.75817487881369 4.44030242531717 H -8.21858820382249 1.81377152664245 4.55362618486315 H -4.29147814572552 3.49481225172255 4.09249540684821 H -6.49925925566700 3.47699784242535 5.22619185131942 C -6.34593439601225 -2.06378369259217 -3.46213423426028 C -7.32608929270311 -1.51133710686850 -4.29522352903492 C -6.24821017199331 -3.45221434071369 -3.35177208977944 C -8.19215102491313 -2.33500775693133 -5.00248661809667 H -7.40248328420356 -0.43146241970945 -4.39828171994493 C -7.12002154036400 -4.27339180344327 -4.06129762862051 H -5.48737931198051 -3.89854695172261 -2.71889939313707 C -8.09560740815812 -3.71913826168165 -4.88214001918204 H -8.94865564814585 -1.89488547679269 -5.64550914729243 H -7.03540379753985 -5.35209274285921 -3.96750539745734 H -8.78002104070212 -4.36216415704267 -5.42728728633494 C -4.79862254056505 0.35198995357331 -3.60365649209534 C -4.28068556175152 0.01485267101714 -4.85854682518980 C -4.93109126028557 1.69675811671144 -3.25221575388036 C -3.88207372649399 1.01351707289093 -5.73877077567948 H -4.20155740997223 -1.03041792827233 -5.14761026358350 C -4.53097272049054 2.69549232679993 -4.13601042352907 H -5.37104914444526 1.95792586600733 -2.29128954469304 C -4.00325750390853 2.35432972092173 -5.37685364570252 H -3.48196218474739 0.74668488704462 -6.71272201748688 H -4.64106187275676 3.73918605909664 -3.85651470381274 H -3.69440980572836 3.13254273184701 -6.06897020671436 Ni -6.53631680467278 -0.08694308586899 -0.75563932073933 C -8.55852820983418 3.06682340793236 -1.72414219588413 C -8.43886911029181 3.10049246818650 -0.32727329821933 C -8.54331305289700 1.83924829329340 -2.36463512151877 H -8.58874768689082 4.02265150081635 0.23102404967058 C -8.27851505150916 0.65958228564850 -1.64314149509541 C -7.98314325871202 0.88968379174464 -0.25749630277785 H -8.56995310037976 -0.30171683171321 -2.05854068933441 H -8.82761134441507 1.76902747022704 -3.41204632783677 H -8.78644328331268 3.97769179069525 -2.26773154448269 O -8.86511627988140 -0.68177194896782 0.84168512338551 S -10.29490702591934 -1.09430526829886 0.49589569948062 O -10.90287187368496 -0.26240555598277 -0.55473377008207 O -11.08686345277722 -1.44491527658851 1.67896401099777 C -9.99376160173628 -2.75453425370743 -0.36972210973620 F -9.09972773634418 -2.61535543092325 -1.38130424835358 F -9.49783764851266 -3.66850612251470 0.48412074107410 F -11.13100328991533 -3.23494014295372 -0.88785343452620 N -8.16938103616858 2.00470458981619 0.37641266310337 *