! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.68797248054419 0.43517216451252 -0.01722320450934 C -3.09293175760908 0.66906692600199 0.03372886726380 C -3.68529911382591 -0.31630358422908 0.90049602159465 C -2.62107387922834 -1.15970521773653 1.37188220178930 C -1.39808221140823 -0.69445223612885 0.80364957227202 H -0.97714170457969 0.98948786094348 -0.61524901706950 H -3.63233987858454 1.42406368772953 -0.52276519490279 H -2.73748950672871 -2.03242618232855 1.99915025940472 H -0.42604504405939 -1.15081332667542 0.93698981752362 C -1.80773161466717 -2.23069829988058 -2.18896930958417 C -2.51023452341945 -3.13603611627753 -1.33938220620361 C -2.74604787655429 -1.29360450474435 -2.71438285938168 H -0.74085883464800 -2.22611464295815 -2.36981469585768 C -3.88450193766813 -2.75493422120249 -1.32816556139924 H -2.07302323639578 -3.94116312947945 -0.76391297080371 C -4.04288268066481 -1.60970352434215 -2.18476580478609 H -2.51997280788189 -0.45465065736229 -3.35814407073251 H -4.66763325871186 -3.22142477722155 -0.74586135015686 Fe -2.74357838112961 -1.20801852514870 -0.66743824524203 P -5.48703259774788 -0.46890113768740 1.12789379953224 P -5.61539009140608 -0.70767642405060 -2.40280121274045 C -5.68223007087383 -2.11926565233918 1.91904561527946 C -5.13209087656812 -2.41316142924849 3.17095713087036 C -6.43209799907101 -3.09421792687166 1.25769551936992 C -5.30532013731122 -3.67243286910116 3.73379401107188 H -4.58141005514892 -1.64709711874858 3.71142863234776 C -6.60637400477999 -4.35505018655227 1.82212727952198 H -6.88508718434679 -2.85036347493105 0.29738849482323 C -6.03796433166846 -4.64655233602483 3.05792946526740 H -4.87415808965451 -3.89348858569814 4.70616629867609 H -7.19239556336798 -5.10537226493277 1.29924457562245 H -6.17471457745531 -5.62857955670738 3.50180109374679 C -5.82635208509416 0.65487846280220 2.54568788108738 C -6.94356849521282 0.41257037823577 3.35511347451117 C -5.10959767972523 1.84180244040099 2.71990238630387 C -7.33114909133479 1.33662310772579 4.31798271634154 H -7.50980748795286 -0.50796847525516 3.23360925127114 C -5.50321462797304 2.76760868999832 3.68262395009868 H -4.23673132081319 2.04298535980477 2.10496521210710 C -6.61557585426404 2.52132474454969 4.48131548460042 H -8.19655740002970 1.13271624480321 4.94236431398596 H -4.93432687673895 3.68441443501315 3.80944429395142 H -6.92165545158852 3.24515734331614 5.23087589292339 C -6.47403532420109 -1.73952377241734 -3.66703615267404 C -7.63341095112260 -1.21594019103474 -4.25285764671107 C -6.03681129873290 -3.01340078693458 -4.03694619392338 C -8.33465733331818 -1.95368698571055 -5.19788782931383 H -7.97725390764423 -0.22292937566601 -3.97505447990004 C -6.75112078900290 -3.75350557148492 -4.97726367007911 H -5.13212561129451 -3.42780203470616 -3.60178637732786 C -7.89878633731982 -3.22729376758171 -5.55983792526500 H -9.22709504362876 -1.53167920508607 -5.65162241247413 H -6.40086731724583 -4.74263740362736 -5.25917342360391 H -8.45116658510958 -3.80465593102195 -6.29578252669109 C -5.09021566145468 0.74538284873735 -3.40352017813798 C -4.67379694832945 0.61304043424360 -4.73159177144010 C -5.13187666060057 2.01474504979289 -2.82495866975652 C -4.28641116965138 1.73333356672787 -5.45790604097306 H -4.66657858476978 -0.36818292443006 -5.20017118745267 C -4.74651573228274 3.13600235105629 -3.55284473358091 H -5.49664280324321 2.12416662601690 -1.80483751275504 C -4.32068465379903 2.99581664222267 -4.86945700520283 H -3.96906082392583 1.62295412500322 -6.49102718213157 H -4.80282498050516 4.12062166041490 -3.09807275497546 H -4.03261210500691 3.87150270771510 -5.44409094686880 Ni -6.71003422459951 -0.12862027544165 -0.62842314880503 C -8.49847353031578 0.45015716900293 -1.35587265404603 C -8.22711975871227 2.66530090632828 -1.86210908180301 C -8.09000801967957 2.06669845363415 0.42862153834497 C -8.38451648099940 0.72429219676912 0.05682534564904 H -7.97916163994078 2.31794473058284 1.48040592745200 H -8.80731704791948 0.05030070683750 0.80062271396128 N -8.48671460422260 1.47884645145959 -2.28951852521030 C -7.97908942332717 3.04910210783925 -0.52404224387227 H -7.77241244577800 4.08366004743068 -0.27672881204324 H -8.99445035810362 -0.45818281292058 -1.70196063971172 O -8.12906431060342 3.71235965975891 -2.80757570765875 S -9.31274317337165 3.89886158759685 -3.93264092019343 O -9.01237576101191 5.18378015941089 -4.54232114888672 O -10.61453677881846 3.55279289664146 -3.38476743332736 C -8.86790066685139 2.58323689039749 -5.26378671957435 F -9.62428821480514 1.49854188047925 -5.12696335462313 F -9.11955102254282 3.13624867279706 -6.45544132689656 F -7.58005077777052 2.25982909719340 -5.19533494730689 *