! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -4.81924984734533 -3.19296488474553 -2.07122742463983 C -5.12673391562886 -2.12660785549090 -2.96607957822534 C -4.34843144929755 -2.30163389583051 -4.16321603245926 C -3.55546918820345 -3.48568942484835 -3.98574238441198 C -3.84770334160983 -4.02814594813540 -2.69919161794455 H -5.21912227827663 -3.31882295323435 -1.07393761736573 H -5.80735614722292 -1.30520280096792 -2.78206721281326 H -2.82269362460047 -3.86443095217453 -4.68485717299015 H -3.37584281430652 -4.89623450009943 -2.25781681558482 C -1.91997072409922 -1.88052844651180 -0.89329442349690 C -1.14048636387635 -2.12063429268015 -2.06400395012601 C -2.68685809045403 -0.69687084999426 -1.10541729154060 H -1.95430686652142 -2.50657503349919 -0.01147522003839 C -1.43327732293866 -1.09367097748191 -3.00998957164234 H -0.47781787430021 -2.96005377403206 -2.22813613659928 C -2.39014919932368 -0.19882540374011 -2.41656222617773 H -3.39657782846895 -0.25852604387449 -0.41670270512705 H -1.02309147666331 -1.01026986596991 -4.00781635466029 Fe -3.13554873456426 -2.10549177717431 -2.53631158796585 P -4.36507198505343 -1.10034723428624 -5.52977197014139 P -3.13390906065826 1.24236193289655 -3.25585158249967 C -2.87979251317642 -1.55596729981960 -6.51744342702626 C -2.78623834198314 -2.77274958172638 -7.20073485037435 C -1.82175446740843 -0.64698710596611 -6.59272597649768 C -1.64053298230934 -3.08257950922504 -7.92527538397473 H -3.61911845012604 -3.47147447453755 -7.17554563157841 C -0.67438108242769 -0.95908703222602 -7.31657730953549 H -1.90833051061731 0.31244669495126 -6.08485348469481 C -0.58114621433365 -2.17878337914959 -7.97980710398563 H -1.57569296747671 -4.02942595327104 -8.45402845577735 H 0.14134238018023 -0.24358687571420 -7.36798549433481 H 0.31142260676983 -2.42217970597564 -8.54928102406661 C -5.73464705974828 -1.70986074120174 -6.59412070276413 C -5.78792458880996 -1.27990719321406 -7.92634328613934 C -6.80589019223941 -2.44053147270979 -6.07478963778129 C -6.88678623526581 -1.58005845803803 -8.72086598317579 H -4.95914778546329 -0.71182856004753 -8.34360304167336 C -7.90961295315241 -2.73395796860445 -6.87249897603297 H -6.77798874351503 -2.78548177102073 -5.04508546895143 C -7.95580318828875 -2.30382276657379 -8.19422244756260 H -6.91217794413115 -1.24480475578646 -9.75390009932769 H -8.73556096336242 -3.30431350298519 -6.45670500613471 H -8.81798097658514 -2.53215155579228 -8.81393880696321 C -1.65330410753743 2.25906791000961 -3.65317535239059 C -1.78217127776232 3.21177648769850 -4.67038292607636 C -0.42961868389914 2.12153418431740 -2.99075109997497 C -0.70250502099689 4.02073130600941 -5.01059319677328 H -2.73333184267203 3.31050804419911 -5.19144278885301 C 0.64914665316646 2.92773036356739 -3.34097468410063 H -0.32067649954004 1.38401381072763 -2.20017303395982 C 0.51462091437793 3.87830320789720 -4.34961041956618 H -0.81140866348075 4.75956155973451 -5.79948114557294 H 1.59693043980838 2.81449835596823 -2.82206058132393 H 1.35890446453626 4.50574145757222 -4.62135245867132 C -3.90934207900995 2.13950699628092 -1.84934806213842 C -3.30871534828786 3.22648993068252 -1.21028301064011 C -5.20517045709391 1.76091314260821 -1.47797474709195 C -3.99293724814874 3.91646615501651 -0.21319886357385 H -2.31039544931070 3.54259217746616 -1.49873420283333 C -5.87939489957350 2.44137424482010 -0.47117386811882 H -5.69566866415168 0.94549328750811 -2.00498541576182 C -5.27621278525017 3.52631895472471 0.15882439259459 H -3.52088713259748 4.76618157652879 0.27203177621597 H -6.88932817287744 2.14668167164817 -0.20280430931077 H -5.81177327145020 4.07447808163780 0.92850804015279 Ni -4.49094731448820 0.95526884798190 -4.93711425950485 C -7.93539287654627 1.91682527248679 -4.67104039615019 C -7.23870172225623 2.92788194195396 -3.96982903780747 C -5.96570683030097 1.71690690054835 -6.06910073772801 H -5.63525091918016 1.58511934349582 -7.10102157394294 C -5.94679034548450 3.25075603959640 -4.27825366423490 H -5.39406683533233 3.97103991332764 -3.67672714705966 H -8.94727093058732 1.65191250436723 -4.38357034654615 O -7.83230615812220 3.53230342947988 -2.83834248100589 S -8.96361912743117 4.70998746082133 -3.05855909816562 O -9.60469709892908 4.59103197053755 -4.36027107292310 O -9.68611224594959 4.79253814294955 -1.80037923327524 C -7.83492467374227 6.24037082489082 -3.12582591310726 F -7.10071056441139 6.22696548726196 -4.23954269319870 F -8.60443483958145 7.33185242401980 -3.11562688484547 F -7.02971852685474 6.25442531823262 -2.06211083031086 C -7.29420401048829 1.31553929700737 -5.71809142368980 H -7.78052398487789 0.53746661744610 -6.30059456536893 N -5.28630085180023 2.68447146348036 -5.32777850856231 *