! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.47500803549426 0.40976773667671 -0.01878104141998 C -2.87970198983308 0.64733260709658 -0.03823824986494 C -3.50219616107407 -0.25988096276243 0.89133407080576 C -2.45805000797237 -1.05570153892286 1.47617531856205 C -1.21608291479394 -0.64124827521941 0.91045113933351 H -0.74142581815438 0.90806615794569 -0.63820001677959 H -3.40108949754579 1.35461045660296 -0.67053558798188 H -2.59916445633033 -1.86885304496297 2.17448227511769 H -0.24998667364337 -1.08194820815255 1.11858934602073 C -1.53972056022654 -2.44756121874113 -1.94591220633077 C -2.26271090810075 -3.27051969282107 -1.03430963216749 C -2.46301007162189 -1.56352022167023 -2.57715513265867 H -0.46897323241349 -2.45759811257927 -2.10132201034360 C -3.63616303480023 -2.89419447238832 -1.09232560600970 H -1.84101824064094 -4.01724492351973 -0.37487687400721 C -3.77537055030662 -1.83456250835673 -2.05663748621567 H -2.21419231156612 -0.78664552092795 -3.28635503408639 H -4.42600868069305 -3.30065994362869 -0.47534732442495 Fe -2.51547286940310 -1.28729848111657 -0.55163186670713 P -5.30286003524273 -0.38407859802181 1.06017593265363 P -5.33612260386711 -0.95222856660992 -2.40711824279751 C -5.61037852905416 -2.01045027355376 1.85622058249717 C -5.13196911518050 -2.31239489580399 3.13518082009731 C -6.39914001764687 -2.94392557100497 1.17960911560965 C -5.40530259264435 -3.54935808646304 3.70746971968698 H -4.56568935628448 -1.56934992956178 3.69172820103152 C -6.68004953616878 -4.17819083264553 1.75849318024408 H -6.81066612182574 -2.69068269044975 0.20305869826110 C -6.17492181027936 -4.48492318949375 3.01781336226083 H -5.02991870662239 -3.77959840680482 4.70052890518753 H -7.30655762477916 -4.88917492319848 1.22827993756709 H -6.39580686531630 -5.44643818118532 3.47256910354723 C -5.69372806349965 0.77001848977789 2.43485042538940 C -6.97200734563699 0.70352963741277 3.00216324519189 C -4.79178924652357 1.73487014265142 2.88520120210843 C -7.33469151716777 1.58489057462061 4.01210983023069 H -7.68227979173989 -0.04176601860835 2.64977137999783 C -5.16336975142370 2.62186694405533 3.89350470444539 H -3.79563171251914 1.79008283978193 2.45444162859146 C -6.43174829528478 2.54888739936328 4.45850804298915 H -8.32642216258514 1.52128388935592 4.45106801542924 H -4.45454643883131 3.36851792736330 4.24008600611975 H -6.71816846503454 3.23940788607785 5.24648037996926 C -6.23297428701969 -2.10255651114984 -3.52450486457134 C -6.98581185900166 -1.60259974523729 -4.59003998998293 C -6.32675256107451 -3.45823830750771 -3.20152004741255 C -7.82171166254182 -2.44341200701109 -5.31400739204240 H -6.92729791783872 -0.54963889448676 -4.84996183962115 C -7.16454708977712 -4.29611184127205 -3.92824403241758 H -5.74908074088672 -3.86715162056134 -2.37795075509998 C -7.91982496872366 -3.79014035304782 -4.98089857541495 H -8.41259959014014 -2.04019362260138 -6.13110450435758 H -7.23518831248387 -5.34681399696540 -3.66246711371385 H -8.59049977843013 -4.44080326687112 -5.53369567667568 C -4.78564539591903 0.39441670315795 -3.52767491222113 C -4.20248769490940 0.12493360146471 -4.77076866129200 C -4.96736184493635 1.72019917357948 -3.13008587891214 C -3.79070074576260 1.16894998035550 -5.59040114013346 H -4.08506853129829 -0.90426117736697 -5.10103583556073 C -4.55346064153841 2.76506752228388 -3.95205648254623 H -5.45626846490625 1.92795503703536 -2.17977536587661 C -3.96196179219904 2.49018162386223 -5.18026335280853 H -3.34119939791118 0.95228910532470 -6.55531814706129 H -4.70440851572315 3.79285964707193 -3.63510262361875 H -3.64305500238491 3.30415147680578 -5.82521734877055 Ni -6.49736132233377 -0.17863206540594 -0.76542067270752 C -8.95422433589347 2.51524412778772 -2.19946386226378 C -8.09891967297897 0.37707043877287 -1.62406961743155 H -9.26716950667801 3.25855669556695 -2.92787214505474 C -8.55728720323892 1.89796596348131 0.08938386470630 H -8.54154854780878 2.08558038587721 1.15982223403781 C -9.00482306335252 2.82357922508711 -0.81884848155068 H -9.39848071829607 3.77382252948773 -0.47569169945352 O -8.77195679099978 -1.20849620535187 -1.98511868236777 S -10.28458733099377 -1.48861009937086 -1.69383527958404 O -10.84641873180587 -2.36760469770609 -2.71964817246427 O -11.00676202134893 -0.29601459968314 -1.24736847213122 C -10.12184265837149 -2.59101196292313 -0.16124141853625 F -9.36676861637231 -3.67037442370044 -0.43948674885307 F -9.54829263671105 -1.92554529413469 0.85240866363446 F -11.33236581011845 -3.00781817493070 0.23086940153593 C -8.51030236388500 1.29177653383661 -2.62862593599272 H -8.45048346209250 1.02880617953374 -3.67857369333813 N -8.13625275153804 0.67440808730617 -0.32682897922433 *