! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.82224981936097 0.62457452307857 0.11406929199569 C -3.23939842031187 0.77278109071789 0.08336199659102 C -3.82035620560550 -0.25014018486930 0.91259077584197 C -2.73785448250489 -1.02866427798091 1.44740196265590 C -1.51387613808023 -0.48825473878830 0.95187262733103 H -1.11054680770626 1.22308381337092 -0.43869249568805 H -3.79775860819429 1.50188084505803 -0.48904608790165 H -2.83918061706157 -1.90963200857432 2.06594483037738 H -0.52539901164322 -0.88537487574813 1.14269256532789 C -1.65856960909104 -1.98703621997426 -2.09548473812850 C -2.26273496983323 -2.96455691608719 -1.25033812897494 C -2.69353851545351 -1.17604588369580 -2.64701307147654 H -0.59701701860146 -1.85602719413589 -2.25925781367675 C -3.67352440700956 -2.75071919381655 -1.26400760963426 H -1.74269367344246 -3.70767363198107 -0.66033758405629 C -3.95178125518885 -1.64187120004366 -2.13813507049410 H -2.56214782284192 -0.32684769770301 -3.30385786148080 H -4.40501469599447 -3.30795817703814 -0.69385571413582 Fe -2.73495354125899 -1.07963717496143 -0.59376105052110 P -5.62096567459323 -0.48716192157383 1.03992674474341 P -5.60517315925421 -0.91991003790402 -2.44597317596199 C -5.79900528392943 -2.18980479738186 1.71844138900706 C -5.32725858885109 -2.53876519883751 2.98810409986793 C -6.45470234196211 -3.15201612559596 0.94649583357990 C -5.47997889443102 -3.83767599117296 3.46024657930835 H -4.85485081978112 -1.78512555306144 3.61354998969045 C -6.60923410651470 -4.45195395089080 1.42066410088593 H -6.84919880432057 -2.87014291782244 -0.02914757372047 C -6.11619556821412 -4.79732698347185 2.67511195267963 H -5.10891820424844 -4.10078299569283 4.44685772350649 H -7.12235163105802 -5.19097338547885 0.81192598499426 H -6.23827057636937 -5.81033785939174 3.04813641171292 C -6.05521909926613 0.53372911831681 2.50787088891919 C -7.25249664127085 0.26737302995244 3.18403083798964 C -5.31675487355304 1.66620167136010 2.85925639802545 C -7.69707936416814 1.11370877271213 4.19193706580269 H -7.83648962858419 -0.61226339678186 2.92179100220924 C -5.76746034028944 2.51533058959990 3.86700346889004 H -4.38436160386323 1.88606059982480 2.34665970867957 C -6.95807420687195 2.24515321552635 4.53368735819451 H -8.62537989861175 0.89203187337729 4.71097873199487 H -5.18207131537919 3.39131612822652 4.13229272425934 H -7.30868549512117 2.90947403000338 5.31810452892538 C -6.41803089051114 -2.24797092887388 -3.43991365532424 C -7.69838255906229 -1.98616839754754 -3.94222847513836 C -5.82993667460808 -3.48795450419298 -3.70398090482635 C -8.37342351266901 -2.93805992232022 -4.69486888656582 H -8.16417172832183 -1.02377561219487 -3.76107290595183 C -6.51519576880928 -4.44681354865417 -4.44752747273612 H -4.83063723396208 -3.70558309382596 -3.34058533060659 C -7.78579952095007 -4.17664920586764 -4.94411835964225 H -9.36233332178523 -2.70797579996271 -5.08125565740833 H -6.04559899210171 -5.40645516261891 -4.64543591490693 H -8.31552888355693 -4.92555447119355 -5.52606128603261 C -5.19273516749276 0.32671375529839 -3.73822951604276 C -5.03588557167968 -0.00948472897523 -5.08592042394976 C -5.04540275567629 1.65912998507998 -3.34568298103062 C -4.73581445170040 0.97371088883517 -6.02208613615563 H -5.15851849839071 -1.04139739699443 -5.40409609553525 C -4.73692244359929 2.64056160526136 -4.28254839228766 H -5.20665489271597 1.93019755668656 -2.30510854747194 C -4.58474120249121 2.29997580973790 -5.62284921795634 H -4.62367282841213 0.70442432973344 -7.06867394943471 H -4.63343377174987 3.67463179470797 -3.96588424085357 H -4.35799826356665 3.06708725311096 -6.35793773177247 Ni -6.71090160241897 -0.08404803206690 -0.77916966828471 C -7.81691461090360 3.06756610990217 -2.04232913400394 C -7.66612870299985 3.31369475859718 -0.65171052604447 C -8.17326496398145 1.81519266636798 -2.44411428218545 C -7.91094435708214 2.32047344697433 0.26239664403746 C -8.39760260147484 0.72370384347556 -1.55874179616271 C -8.28791891786038 1.00382217139076 -0.14806571874611 H -9.00161438357463 -0.10937371627720 -1.91459619133719 H -8.80758531942311 0.37255956188539 0.57182978726557 H -7.83537206481162 2.53090891034815 1.32594203134688 H -7.38262349916156 4.30657585151250 -0.31648567383649 H -7.64773371288102 3.84300853588080 -2.78158180769289 O -8.23181160030911 1.55195506522066 -3.84074326407630 S -9.70956181118939 1.59604987826663 -4.54981925178949 O -10.31827714960574 2.91211142686084 -4.42069150687573 O -10.45531578494066 0.37387488062533 -4.26415864240055 C -8.99311097076276 1.43167725547834 -6.30265373672914 F -8.31967365605682 0.28852543435225 -6.42093690538608 F -8.19383808682903 2.45903736251562 -6.57929252672440 F -10.02618453022949 1.42903457279079 -7.15095234687990 *