! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.50672534344579 0.26690072742130 -0.11378958541630 C -2.90318124557644 0.55226592776343 -0.10427949185202 C -3.54001189378198 -0.33280275606160 0.83522969529107 C -2.51155861924899 -1.16433295744141 1.39703496753273 C -1.26640788597200 -0.79397152686470 0.80829249652163 H -0.76924811053685 0.74135308529630 -0.74733989448383 H -3.41010594278127 1.27631023479275 -0.72890321635095 H -2.66600052069271 -1.97379563483539 2.09648597342617 H -0.31268408174683 -1.26928339099960 0.99667649018619 C -1.70596161119258 -2.59076770165838 -2.03613859269437 C -2.46227877762635 -3.38211584663905 -1.12262164980915 C -2.58873613576113 -1.65727276900788 -2.65551229077797 H -0.63805787060072 -2.65332008455859 -2.19929825655324 C -3.81548611653080 -2.93632761342184 -1.16817818079452 H -2.07294331827034 -4.15248056652190 -0.47049214459678 C -3.90835827331311 -1.86278497295106 -2.12328571170036 H -2.30335898514407 -0.88693969482966 -3.35782422240518 H -4.62408372657021 -3.30704717446935 -0.55195829344055 Fe -2.61285052787293 -1.39027953441352 -0.63086363147156 P -5.34694540019005 -0.37559090545307 1.08278084853665 P -5.43977337301190 -0.91059704555253 -2.41106174455837 C -5.60951570285054 -1.95465846850061 1.99672286245107 C -5.05451231269312 -2.18919577524654 3.25892522693660 C -6.41857853888671 -2.93345277726825 1.41501422357947 C -5.28014597204583 -3.39685842507864 3.90968438723871 H -4.46195086065625 -1.41492529143363 3.73985249667574 C -6.64629931836267 -4.14195501501176 2.06832495465701 H -6.87850261537741 -2.73156143589177 0.44736450473260 C -6.07158098907183 -4.37685320043220 3.31318137110197 H -4.84534702311832 -3.57141113518947 4.88991446088956 H -7.28095399296462 -4.89397856412990 1.60830862837543 H -6.25028338334799 -5.31733565563257 3.82678254805259 C -5.57088324271251 0.86444670155514 2.42562379240698 C -6.62229375643727 0.71886873802605 3.33760341365633 C -4.77667584886191 2.01208776369385 2.48426899193811 C -6.86109198298123 1.69466872730255 4.29657017774149 H -7.25086330765063 -0.16794223143391 3.30423426700485 C -5.02687802260775 2.99233062330680 3.43957844348517 H -3.95165248263990 2.13935609236837 1.78910205044051 C -6.06735451257115 2.83680508438906 4.34805779021032 H -7.67947960845835 1.57008893303339 4.99974399851774 H -4.40320874586524 3.88116694937430 3.47307376473816 H -6.27042586348555 3.60705799206184 5.08562136152044 C -6.27077204263879 -1.93193569349348 -3.70711268344129 C -6.95914577434443 -1.33329774388949 -4.76804409823812 C -6.32453553826271 -3.32300555978737 -3.57103367515085 C -7.67871493801576 -2.10840396466189 -5.67146994246160 H -6.91886724745962 -0.25566082549297 -4.90031236155985 C -7.04346411541495 -4.09561131822882 -4.47638287022801 H -5.78999646017329 -3.81043072511965 -2.76053264898881 C -7.72552579115464 -3.49189274036071 -5.52869479836855 H -8.20139490434690 -1.62728526662770 -6.49354893955234 H -7.06764418069029 -5.17544281368159 -4.35965916489165 H -8.28672191441729 -4.09605710736761 -6.23552825803170 C -4.85182786706790 0.53868703460108 -3.38106723043761 C -4.22320008486467 0.40997126010901 -4.62469136338076 C -5.07135484169025 1.81484211960423 -2.85808814387177 C -3.79576289844182 1.53878753660522 -5.31431844822402 H -4.08339110883058 -0.57648658661238 -5.05983422566453 C -4.64565718181106 2.94511857096541 -3.55035366750921 H -5.59391321567537 1.91468659662421 -1.90714835303630 C -4.00252340787400 2.80784540283662 -4.77588322598127 H -3.30581466303327 1.42937511594629 -6.27779201654119 H -4.82627443188493 3.93210884639120 -3.13415226872998 H -3.67139926709419 3.68853433276704 -5.31911751286630 Ni -6.59878054160147 -0.25590372321400 -0.66830272801874 C -8.24948562785351 0.74292366614867 -0.04963046702597 C -8.21959432950851 2.17191028579594 -0.07822009165942 C -8.57761900755969 2.15686140158558 -2.43027801628453 H -8.74584464418545 2.67797100306899 -3.36651132514288 C -8.56466987247699 0.78628282768721 -2.39044169463545 H -8.69752831152952 0.19624615005543 -3.29483851170971 H -8.59101835030581 0.25179928724738 0.86368459855621 C -8.36078423425387 2.88364434697292 -1.23237292511712 H -8.34963088463963 3.96727996997746 -1.21982455071118 O -8.02070513136154 2.81203999219579 1.17114663451089 S -9.22442063793967 3.73202928687621 1.80466180725310 O -9.88267942930517 4.53461222020211 0.78368708600165 O -8.67467101130629 4.28949292698577 3.02702314967110 C -10.48417496462229 2.39785824068240 2.31426302664422 F -9.89583245067838 1.46522080743521 3.06652934478895 F -11.01405069820879 1.82691898609392 1.23259249982286 F -11.44824328541217 2.99246776076270 3.02090669693423 N -8.40714443854923 0.05411769285735 -1.24874473766254 *