! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.57359871475701 0.66701645678822 0.40092576719502 C -2.97931028556483 0.87068635660138 0.29158449344614 C -3.64138474287541 -0.16282152008814 1.04146944443548 C -2.62251279558620 -1.00226534737838 1.61025579478325 C -1.35439232382303 -0.48603821019536 1.21210136382238 H -0.80826122661653 1.25835970130197 -0.08377059415294 H -3.48099624509455 1.64250344360961 -0.27722632472516 H -2.79366159263054 -1.89854260576666 2.19036234986626 H -0.39342182722053 -0.92530621409129 1.44576491436186 C -1.37651505986133 -1.75013575546148 -1.96879493594498 C -1.91060568210064 -2.79984080283289 -1.16466563374687 C -2.46459653517598 -0.98618699771320 -2.48153009773338 H -0.32724659068449 -1.54396973358951 -2.13315699303882 C -3.33199146598290 -2.68297434604018 -1.16564352987527 H -1.33974386342472 -3.53254503077518 -0.60987753233722 C -3.68579146287148 -1.55754940808926 -1.98980397950712 H -2.39155725490518 -0.10817154599264 -3.10877099937348 H -4.02373084344466 -3.31829626721849 -0.62876047708318 Fe -2.50010058741134 -0.97788230721170 -0.42552789080999 P -5.44027027316756 -0.36112611713839 1.08191779317353 P -5.36961457737006 -0.92018002662492 -2.30145408080203 C -5.70048369599377 -2.10368913464858 1.59513506825492 C -5.35257980395202 -2.50813275837621 2.88856463864537 C -6.25704325527557 -3.02800903916829 0.71037126530655 C -5.52181387886909 -3.83284482297364 3.27434371969714 H -4.96764828833892 -1.78151004564042 3.60012933533271 C -6.42949253777596 -4.35189817515149 1.10266327778069 H -6.59319747183259 -2.70920577897501 -0.27028221068386 C -6.05558064936800 -4.75761312653245 2.37962479604282 H -5.25096535462527 -4.13988749480116 4.28044118235309 H -6.87595782416333 -5.05889116782985 0.40953440429527 H -6.19874625960335 -5.78970417584818 2.68705577272714 C -5.98221538964020 0.56595677094203 2.56463457327211 C -7.35176578616821 0.57069791411298 2.85379328340366 C -5.09453712034623 1.27897007649597 3.37055361945754 C -7.82041775008353 1.27858364544622 3.95282685580569 H -8.05283643355441 0.04941632015383 2.20533443454293 C -5.57454079235346 1.99132552262598 4.46832405172511 H -4.03191657755710 1.28221586948317 3.14205722994095 C -6.93421511275491 1.98932444888280 4.76160182047225 H -8.88512563043350 1.28339542770394 4.16679786560420 H -4.88170729099757 2.54756714818361 5.09341745124653 H -7.30593873373399 2.54562309865321 5.61759286009374 C -6.25446347539932 -2.35402791435514 -3.01887407992243 C -7.64312383995472 -2.24016060083497 -3.14801161336651 C -5.61011130223987 -3.52114614759597 -3.44126880492906 C -8.37652626196994 -3.28789165381005 -3.69301623281427 H -8.16192390654809 -1.34783457579424 -2.80841169872686 C -6.35292088664741 -4.56668998766853 -3.98147506493073 H -4.53164789128671 -3.61445670802256 -3.35267120325027 C -7.73516311308278 -4.45242345324636 -4.10566350389916 H -9.45478474857910 -3.19069858385860 -3.77602203042861 H -5.84842395798134 -5.47224480221261 -4.30668980637522 H -8.31235080201815 -5.27375177583031 -4.52129640566968 C -5.06241029527605 0.16954182967387 -3.75539713610043 C -5.11402315650509 -0.31765473870438 -5.06303264333941 C -4.73851915604605 1.51164038523073 -3.53594435787613 C -4.84251699322548 0.52803934676215 -6.13430345703450 H -5.37659673106267 -1.35581583920864 -5.24481573379627 C -4.45612286571321 2.35107790384009 -4.60811020853879 H -4.72320222258861 1.89947009741143 -2.52059708565178 C -4.50990413715026 1.86066987476618 -5.91007845312026 H -4.89437171530485 0.14278607351040 -7.14854753666683 H -4.20629538902577 3.39240817936443 -4.42595235376390 H -4.30040366600891 2.51827821912089 -6.74892763980114 Ni -6.39917150428598 0.25763591396840 -0.72985685922874 C -8.45299919530469 3.76800356409223 -1.64124132267783 C -8.18709432475924 3.97230130655622 -0.28653414573845 C -8.00197518851652 2.60598807550220 -2.25908245592497 C -7.48258757518042 3.02669942863132 0.46029101555569 H -8.55000086635507 4.87423592920385 0.19930478919276 C -7.08510028429971 1.89710665318232 -0.23660013600051 H -8.18425934237988 2.36706152869531 -3.30248063558321 H -7.29162847782093 3.15110749185752 1.52018550230433 H -9.02358211363898 4.49250798561436 -2.21183908529189 O -8.27455516144488 -1.01084373016813 -0.26330851825547 S -9.65549322155646 -0.43675005774873 -0.45373787769624 O -9.99368019347458 -0.16174770935469 -1.86697711643488 O -10.01804157351683 0.59401024480455 0.53835607734662 C -10.72360004443103 -1.93100330464934 0.00041816852012 F -10.45505243418885 -2.97172210090721 -0.81287955800032 F -10.48502949696912 -2.31903091913141 1.26620534157217 F -12.02851583284515 -1.63698431377191 -0.11196906456769 N -7.32916506742624 1.73243764025347 -1.51011821635919 *