! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.45183151324740 0.07263831852028 -0.01494733225704 C -2.80862030520541 0.50266067876877 -0.08081642850356 C -3.57398281516981 -0.25032765853411 0.87678726075932 C -2.66085027681272 -1.15153408026406 1.52678841518050 C -1.36110150129449 -0.94921478145245 0.97437862207616 H -0.64492628544939 0.43045864131915 -0.64037226533273 H -3.20497933057535 1.23322425892242 -0.77264829471381 H -2.92151664615409 -1.90187228717317 2.25904924465564 H -0.47154930909685 -1.50854567753236 1.23296830569225 C -1.89988043547198 -2.89955957308959 -1.74985009717452 C -2.79392747341041 -3.51616050393217 -0.82505939510700 C -2.62465494947100 -1.91389906923577 -2.48281649611456 H -0.84312858133155 -3.11012164096772 -1.84891737059933 C -4.07500419447125 -2.90811308294076 -0.97541121720425 H -2.53756172368030 -4.27724033615148 -0.10015356902217 C -3.98164369793229 -1.91040377017603 -2.00932409671026 H -2.21539357654022 -1.24564185354997 -3.22762068906067 H -4.95585176782555 -3.12159722782689 -0.38326425769852 Fe -2.70873993180804 -1.49082948660292 -0.48239719534289 P -5.38951367772674 -0.08967472452560 1.02800429779837 P -5.35080670558911 -0.79097687047508 -2.44541394881803 C -5.86462849427999 -1.52782853357544 2.06577269512238 C -5.30470660608915 -1.80491975371442 3.31828017770926 C -6.85630013262398 -2.37442696192845 1.56310055795421 C -5.72344077769638 -2.91465839253033 4.04402867955786 H -4.55098781123984 -1.14280303671105 3.73596890979226 C -7.27313605128242 -3.48604857531222 2.28888066256300 H -7.30953675900376 -2.14211385057109 0.60038794277745 C -6.70546418879691 -3.75835758039050 3.52906736036844 H -5.28668153211281 -3.11877953236367 5.01760594930851 H -8.04826527740667 -4.13263824227174 1.88782032911549 H -7.03289979107340 -4.62255289069834 4.10017379112691 C -5.55024354839735 1.37450861730127 2.13800044832767 C -6.10705699537340 1.33830233834852 3.41825253133975 C -5.20810895090340 2.61502912667471 1.58645949971928 C -6.29885607767416 2.51414093152875 4.13636359360142 H -6.42242014991934 0.39610430810405 3.85235033949073 C -5.38999687978532 3.78711941132621 2.30998437971533 H -4.81082437706284 2.66664021199508 0.57505537852915 C -5.93788595955135 3.74014475028007 3.58863161061478 H -6.74956312303565 2.47005522840535 5.12348429094279 H -5.11816471518496 4.74081598390569 1.86632768507066 H -6.09639072072128 4.65665296315504 4.14936385262870 C -6.31945025303071 -1.80386182443744 -3.64542238815261 C -7.15176129965189 -1.15074085795625 -4.56326047735262 C -6.33352006043904 -3.20054748011730 -3.59744516191086 C -7.97277204049669 -1.87804971560996 -5.41602956401654 H -7.13955029762686 -0.06551624387128 -4.62494650566377 C -7.16043091853167 -3.92645161324659 -4.45057284255007 H -5.68587892417402 -3.72646249207064 -2.90214107682618 C -7.98314970604091 -3.26984133203822 -5.35988689169017 H -8.60645302333102 -1.35625380212557 -6.12765551016565 H -7.15519154341733 -5.01196077487608 -4.40633126883338 H -8.62659343577122 -3.83830300429424 -6.02499067197122 C -4.53919432559412 0.42133571742535 -3.56813617660930 C -3.99675278228806 0.04427770266628 -4.80119855138067 C -4.48728184238119 1.76156320277269 -3.18079181312430 C -3.38994966247509 0.99136897698072 -5.61798774305553 H -4.06063530933641 -0.99214531750587 -5.12391796898957 C -3.88052013016534 2.71008835018125 -3.99987042258236 H -4.95352835809563 2.05908566273233 -2.24353397747145 C -3.32715120259284 2.32486060021715 -5.21651994693241 H -2.96961394984119 0.69050735877677 -6.57352975321660 H -3.84957781081041 3.75097039250786 -3.69048623503844 H -2.85592672453914 3.06353731477959 -5.85885075460767 Ni -6.50663524586781 0.07176325727603 -0.84954310873646 C -7.88177581414965 2.07288014499690 -2.51187925432360 C -8.22459293612133 3.22289046527399 -0.42353244154160 C -8.08448450656824 0.82510560689930 -1.84164918425728 H -8.50520638652461 -0.01769793031093 -2.39482867652057 H -7.70596062549917 2.07528368037688 -3.58402478568627 C -7.93430290796403 3.24842748044276 -1.81180342434948 H -7.79767045930429 4.19995119279696 -2.31664503829429 H -8.36105690844871 4.12445957397460 0.16140181716504 N -8.26644318666369 0.80265630593643 -0.45483138637623 C -8.33693259585697 1.99417496344117 0.16028407227031 O -8.51552176750562 1.93935861056295 1.55979458521506 S -10.02871186493033 1.66681814483062 2.14730825310045 O -11.03272219298419 1.88234631217765 1.11591636822417 O -10.05673583020204 2.30591994183289 3.45301603568228 C -9.97253837346870 -0.20194333518104 2.51307651127329 F -9.97618140242295 -0.91992930500876 1.39669618354414 F -8.88536405528584 -0.48754654704148 3.23206732873474 F -11.06389542212186 -0.49695431822544 3.23025991913885 *