! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C 0.08225053004268 0.33860682990199 0.36675445639770 C 1.35591367931394 0.40800812737295 -0.02318644333327 C 2.39088456499095 1.42077979216153 0.39221966615474 C -0.67152489407843 1.35324288358065 1.20437502055200 C 2.15589639278902 2.03979018370377 1.77997574081860 C -0.18588767239103 2.79689443090643 1.02830157815163 C 1.08783732989086 3.13597155198699 1.80929978016531 H 2.46751332101636 2.20907269656757 -0.37049033852300 H 1.88276120839673 1.23757214842906 2.47374183116951 H -0.63862711811788 1.06317272208863 2.26967776993722 H -0.98151650276983 3.48693423470663 1.33769959323954 H 3.37643445220776 0.93049213702645 0.38724382353724 H -1.72811352053847 1.29492888363912 0.91408974250494 H 3.10351197045066 2.45475010864140 2.14860032200838 H -0.02415742128008 2.96477649486110 -0.04160655776718 H 0.83544606060588 3.33971699056535 2.85972021438770 H 1.50664493442278 4.06689924053191 1.40429991850203 H -0.52230986071973 -0.50158749053429 0.01536032059228 Ni 1.92808045496310 -0.82403016413188 -1.36971103583982 P 2.38819277206079 -2.08098161434275 0.28806507402499 C 4.00174760692619 -2.91658142090889 0.13017392357917 C 1.14720142824553 -3.42934610138837 0.44114206188295 C 2.52161892922010 -1.48488177119321 2.02681756762111 C 5.12657642027628 -2.33173861578911 -0.55310988070838 C 4.43373575720998 -4.18689052530707 0.65005831407055 Fe 4.59473163159157 -4.10931669314902 -1.37704741357976 C 1.18145150705164 -4.34248477485888 1.50099146140962 C 0.15004800162915 -3.54770551986108 -0.52906228819054 C 1.38563462868649 -1.39969904690031 2.83851016002087 C 3.75895333833596 -1.09457001578305 2.54197230349419 C 6.22335671790115 -3.23762468753481 -0.46300195142115 H 5.11560326537087 -1.38533251446396 -1.07894367695470 C 5.79642964063170 -4.37874013307053 0.27794296960686 H 3.81832795579154 -4.90191947040777 1.17661160820781 C 3.37682441763397 -3.77980156340835 -2.96081590333557 C 0.26030704930106 -5.38170105279018 1.55819199707645 H 1.91263717393232 -4.22508906352552 2.29586752209452 C -0.77415677473451 -4.58690188968241 -0.46822512119972 H 0.09620602880641 -2.82381019348297 -1.33848527284325 C 1.49182498955743 -0.94714085478105 4.14723839710132 H 0.41570639941615 -1.68500194469522 2.44320511498256 C 3.85835797342180 -0.62295751814108 3.84896073736502 H 4.65229281863227 -1.16455289436511 1.92802802974877 H 7.19445927782880 -3.10033004544555 -0.91928430900942 H 6.38686894994752 -5.26252835798588 0.48053190088796 C 4.71854923061671 -4.01471475847922 -3.41792351899626 C 2.95834008367581 -4.95138210045549 -2.23601975423366 P 2.44136773422424 -2.22464050051799 -3.12892553683854 C -0.71367012865235 -5.51066872836047 0.56968208933428 H 0.29577887111459 -6.08811297835695 2.38263647805963 H -1.54010277814216 -4.66668355697819 -1.23417635885066 C 2.72838901997949 -0.55265403476529 4.65468421255743 H 0.60344746524047 -0.89199314686358 4.76974450721994 H 4.82551094932326 -0.31546241520108 4.23560979833584 C 5.11955121043002 -5.30709269455319 -2.97163092468158 H 5.32364984241311 -3.30731003012863 -3.96825638825803 C 4.03425444418322 -5.88649067123657 -2.24994265506444 H 2.00374668932650 -5.08322798951885 -1.74444945065567 C 0.94818843898854 -2.79599406396787 -4.04922941397781 C 3.46462232931780 -1.34456673444347 -4.36975576583235 H -1.43357660943266 -6.32261727773636 0.61925424817388 H 2.80755136787990 -0.18946957156182 5.67524616698968 H 6.09289733177207 -5.75386541473004 -3.12465537782827 H 4.03797847141142 -6.85036255538706 -1.75848626791405 C -0.20264931759290 -1.99858917462154 -4.05286827927027 C 0.93186327462367 -4.01962348313196 -4.72809159710268 C 3.49474942456820 -1.73549238110187 -5.71037988518820 C 4.25344707615692 -0.27646568094929 -3.94248030904617 C -1.34132183391562 -2.41765980089316 -4.73266606637112 H -0.20280462727555 -1.04373518698867 -3.53696693048855 C -0.21169350054539 -4.43368247734643 -5.40416928426579 H 1.81208902108398 -4.65594011236459 -4.72691350980626 C 4.31705872195264 -1.06733754496267 -6.60963828305902 H 2.86618279266705 -2.55202569975034 -6.05537276847852 C 5.07616834729747 0.38916488306641 -4.84496115389000 H 4.18800957974549 0.07362854423264 -2.91595082656125 C -1.35070195118863 -3.63458530802113 -5.40794933061116 H -2.22407508509123 -1.78482739726484 -4.73297743951660 H -0.20945995354567 -5.38474467377869 -5.92924496846569 C 5.11084705821617 -0.00696684869060 -6.17711709216530 H 4.32924680698472 -1.36723185103061 -7.65357016885640 H 5.66222912958658 1.23834326695002 -4.50760712404648 H -2.24272976315338 -3.95932868274488 -5.93623266653546 H 5.74171266895925 0.52255862283231 -6.88544875073941 O 0.37625052147470 2.65748903060676 -2.40101793046530 S 1.45179199029395 1.89028135383346 -3.03867383366416 O 1.35633669218651 0.37719885567658 -2.81629602134644 O 2.82958581244778 2.39772684644865 -2.94177729103522 C 1.02492340271339 1.92373306248094 -4.88321877364443 F 1.92905472341635 1.25051986440388 -5.60883147841747 F 0.99377776896038 3.19329416973990 -5.31101659203287 F -0.18363355856447 1.37199150786877 -5.09356746105674 *