! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.34224035508632 -0.74058950609018 -0.05716121321040 C -2.56206822168428 -0.00227862144728 -0.09420639290994 C -3.50385625913438 -0.66054956802766 0.77163407887597 C -2.84887769441970 -1.81090311487183 1.32840161890689 C -1.52195455117656 -1.85728156529683 0.81234738899681 H -0.45205728124454 -0.51583532045269 -0.62958029252979 H -2.75081988465541 0.88571282855754 -0.68316833305362 H -3.30671520090954 -2.53208173602909 1.99146903475698 H -0.79207067036157 -2.62979062743441 1.01507423103725 C -2.24050590123974 -3.11694735217513 -2.25598984504323 C -3.15275990733195 -3.83395241840344 -1.42708127386819 C -2.90801947399281 -1.96283298173766 -2.76131457054423 H -1.20456818042487 -3.37448251766647 -2.43342439348270 C -4.38926039789254 -3.12934994192362 -1.41290134747398 H -2.93535023086190 -4.73613944887974 -0.87143927371210 C -4.24755047588438 -1.96247434875173 -2.24064464789725 H -2.46602636415655 -1.19257397393119 -3.37750971282009 H -5.28979850134781 -3.41397504711195 -0.88487010220486 Fe -2.89234226043662 -1.90965966758524 -0.72400113670267 P -5.24215935434772 -0.18552162298450 1.01820429009391 P -5.56879002102591 -0.73493748429097 -2.44770246274152 C -5.75772098223275 -1.38377840617864 2.31442957596250 C -5.50160122601295 -1.15908887118763 3.66914103278184 C -6.39653970911980 -2.56405296024000 1.91848252576991 C -5.87401466303704 -2.10931661019826 4.61424747407951 H -5.01848921977780 -0.23874497832032 3.98608292640292 C -6.76258666102646 -3.51333348494437 2.86752908427398 H -6.62900558889120 -2.73948799823743 0.86972497707372 C -6.50040602074711 -3.28742355893752 4.21540733835802 H -5.67811558801633 -1.92585058562090 5.66680307777918 H -7.26496858625904 -4.42121276827171 2.54831791774247 H -6.79417211568982 -4.02471529586852 4.95700693397527 C -5.13699490558403 1.41690642254807 1.90284685374475 C -6.31716069385022 2.15817065883704 2.03528340451152 C -3.94531935430261 1.91410650656941 2.43662239505903 C -6.30367448906405 3.37386735491662 2.70885012316416 H -7.24675217188552 1.77740125392843 1.61567703619749 C -3.93651880255087 3.13820987819448 3.09976230096294 H -3.02554989427958 1.34484375595276 2.33451687344388 C -5.11363463973442 3.86747069080409 3.23854981746348 H -7.22495219954878 3.93914173219084 2.81460772018157 H -3.00680459656082 3.52020530246790 3.51178911746757 H -5.10394113958733 4.82164716620799 3.75768152110797 C -6.43135794183314 -1.28831551609265 -3.96426359986048 C -7.06361550894332 -0.35007537212566 -4.78779966714864 C -6.56719098117097 -2.65023485575637 -4.24285476115918 C -7.81030150904062 -0.77348549190608 -5.88210435987697 H -6.97158980118426 0.71236155862362 -4.57535985479679 C -7.32400317039640 -3.06720240632187 -5.33148550602737 H -6.10538010637222 -3.39168844322789 -3.59838148370535 C -7.94460995789899 -2.13225386882319 -6.15326878077724 H -8.29535739488643 -0.03857679255942 -6.51840454026941 H -7.44467176529118 -4.12941981476010 -5.51944826057055 H -8.54258253184438 -2.46208295485769 -6.99761569483521 C -4.70513270824551 0.78718589112677 -3.00658526293108 C -4.02146881816909 0.83218590617858 -4.22671059479971 C -4.74576818063600 1.93027927602937 -2.20474276400042 C -3.35951883763352 1.99123149754694 -4.61538850830750 H -4.02640792342812 -0.03491730974268 -4.88230839227699 C -4.08477870123079 3.09097721127622 -2.59701422428687 H -5.30315128423107 1.90999708518495 -1.26945810823453 C -3.38479100853845 3.12004816700497 -3.79880724523894 H -2.83008262831465 2.01678204241981 -5.56356614863630 H -4.12509681788098 3.97298080325748 -1.96445316115693 H -2.87011366330671 4.02544690835405 -4.10767175852067 Ni -6.69869738542440 -0.36276040721895 -0.64445022578593 C -8.41669817088898 -0.66343465914282 -1.17448584673503 C -10.32143095777137 1.08283349210911 -0.41134845482650 H -11.06537249306105 1.81418733639842 -0.09567250388574 O -7.97026059432428 -2.66539917654028 -1.33800058553761 S -8.94733157979367 -3.68506165913841 -1.94040769629641 O -8.26164654839742 -4.94848804039145 -2.24683745884860 O -9.86496412981635 -3.10494414427040 -2.92919979371275 C -10.03803257037832 -4.06604035441988 -0.44128959617318 F -9.28279659099078 -4.47358223611587 0.59875471727616 F -10.71231794080357 -2.96813298697544 -0.06294943228068 F -10.91875670959387 -5.03273107652589 -0.72852932118006 C -9.27906399367416 -0.19532626007605 -2.16776430409714 H -9.17803302731234 -0.52154097426663 -3.19732786122057 C -8.67537635308039 -0.40630978132322 0.19260217089303 C -10.21705102235363 0.73622952080518 -1.77427960867452 H -10.87783084337172 1.19444394136743 -2.50500741156096 N -9.61865503096859 0.51353444339359 0.55126878392830 H -8.31169043214213 -1.04564544657551 0.99630256415878 *