! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.44299975418582 -0.71403858262041 0.25117786074660 C -2.70934592842496 -0.06385387643414 0.18109827855089 C -3.68541482295298 -0.90421814766943 0.82005017426813 C -2.99802926043484 -2.07514569167114 1.28374484871172 C -1.62248144184353 -1.95766489614644 0.92471313817223 H -0.51895684721921 -0.34604827590406 -0.17454986511873 H -2.90935742140824 0.88843896675251 -0.29209654033001 H -3.44867445841406 -2.91286848640724 1.79694248183736 H -0.85770006959405 -2.70204302579172 1.10365614126455 C -1.93255127073982 -2.81534503156065 -2.35585176652105 C -2.90025311489757 -3.67043336503778 -1.74909790571885 C -2.58973312854121 -1.61788365927393 -2.76899595600600 H -0.87316395165561 -3.01743981913956 -2.44462722203087 C -4.15910154674110 -3.00128649535896 -1.78078629051637 H -2.70627782523969 -4.63808270629682 -1.30588872661629 C -3.97759468970991 -1.72311858069159 -2.41464662219440 H -2.11796114290695 -0.75348671077797 -3.21582152760585 H -5.09891004465804 -3.36944643832590 -1.38913284677400 Fe -2.81049733618971 -1.86974552759853 -0.75460457816006 P -5.46559934620688 -0.46694532480684 0.90585353207954 P -5.33155147324963 -0.51520582792186 -2.57038280971281 C -6.11026022434533 -1.68719755661143 2.12307648039376 C -6.75685786011509 -1.28809419485457 3.29488111938553 C -6.09646996753707 -3.04667433026306 1.78661094970654 C -7.36364582574412 -2.23208001588109 4.11927969305150 H -6.80108035717137 -0.23567325281985 3.55885574439688 C -6.69120913264211 -3.98772711675180 2.61801366286528 H -5.62843469293943 -3.36906946581291 0.86004857307805 C -7.32945006089820 -3.58232032682610 3.78795313138829 H -7.87009509898546 -1.90566484306453 5.02308762238595 H -6.66970290469631 -5.03880692537758 2.34396368811174 H -7.80601303265543 -4.31556349611470 4.43202791475924 C -5.34987912365945 1.09181700899943 1.87811602931239 C -6.19034302252496 2.15808147898255 1.55493911298866 C -4.42838085102524 1.23488035729969 2.92114435472537 C -6.11884617814348 3.35157624503424 2.26909027156953 H -6.91073092663020 2.04323339183774 0.75050973014889 C -4.35816819119225 2.42647427816389 3.63222711560987 H -3.76494719805961 0.41114809088355 3.17300119962164 C -5.20327027995933 3.48660364983997 3.30711723423941 H -6.78219359361733 4.17249568442085 2.01311810048790 H -3.64174501672883 2.53030849958019 4.44226103031244 H -5.14588581259859 4.41715143899378 3.86485170233028 C -6.04737835903155 -0.94625358756751 -4.21168644423828 C -6.95224358920539 -0.04828644134711 -4.78992266342280 C -5.79500291461550 -2.16212558388634 -4.84911245633653 C -7.58755671633412 -0.36008867406112 -5.98420771338432 H -7.15552725681421 0.90216263206914 -4.30176339068555 C -6.44051954006364 -2.47588935206260 -6.04384076905135 H -5.09077765974799 -2.86632456014435 -4.41500096884323 C -7.33713834346091 -1.57898737022456 -6.61288964075968 H -8.28481168001226 0.34702023653517 -6.42449224832196 H -6.23658033121276 -3.42552237633171 -6.53053578785317 H -7.83970555655181 -1.82542622319940 -7.54370913490189 C -4.46369703916880 1.05956555228368 -2.96880492797393 C -3.76299669073100 1.23372410511763 -4.16650475664362 C -4.52503115457079 2.11211866855793 -2.05352239330739 C -3.10903016553248 2.43300123473912 -4.42619254096897 H -3.74410434470973 0.43238343598612 -4.90124431996681 C -3.87216650298497 3.31340930494817 -2.31522374447849 H -5.09286219049535 1.98405800765628 -1.13414583199706 C -3.15901311399113 3.47256941345245 -3.49932309671432 H -2.56509039181264 2.56062463496709 -5.35789414506991 H -3.92861167147283 4.12507331219504 -1.59543612744233 H -2.65143146886478 4.41027514091611 -3.70740211427392 Ni -6.67974974534773 -0.44956696642845 -0.88442558612626 C -8.55192324987565 -0.50912686820077 -0.29374315760779 C -8.46699563043578 -0.50674039659459 -1.71094079685412 C -9.09768334200062 -1.82405337258411 0.21874052197308 C -8.90919796793025 -1.87143578507824 -2.20837567514798 C -8.78613459101380 -2.76626350112346 -0.95631758280152 H -10.18663607976336 -1.73262098212693 0.35717349983090 H -8.66023347700907 -2.14903905422536 1.16749214815260 H -9.96259928573239 -1.80702980427766 -2.52264212164981 H -8.33258653759652 -2.24703176549851 -3.06089615286717 H -9.44480826380906 -3.63972770802259 -0.98565934946425 H -7.75157315279132 -3.12515767661906 -0.86602807730249 H -8.67021151649459 0.37884372154473 -2.30867733500719 O -8.92147595404864 0.66839537679496 0.47615128949211 S -10.40897279987341 1.31962709901530 0.28707102379857 O -11.18724419450815 0.62644658699767 -0.73388012573955 O -10.93540852618167 1.64467623481572 1.60530872916796 C -9.87373146121376 2.98039604279486 -0.46479464355490 F -9.17893890047722 2.78605424522576 -1.59198167115237 F -9.10984868644892 3.65442500885692 0.40339058232617 F -10.96333172898006 3.70075995715881 -0.74187956202529 *