! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.79669797489158 0.70556407341527 0.38879818523938 C -3.20742131810134 0.83997064827266 0.24495879052824 C -3.83936143456478 -0.20358237708843 1.00949350245215 C -2.79332602023507 -0.97853477047079 1.62227126412045 C -1.54213106663250 -0.41323635099221 1.23636847897957 H -1.04926093057070 1.31813583082369 -0.09734467340294 H -3.72939720153335 1.56781923411620 -0.36227149184350 H -2.93152961732055 -1.86909268482878 2.21920174967907 H -0.56716203220017 -0.80155623464536 1.50028269721650 C -1.45322661782038 -1.79083564414890 -1.90188018642508 C -1.96751976864165 -2.82814481070820 -1.06959885833158 C -2.55535368660302 -1.08197349231368 -2.46071691216495 H -0.40826154148598 -1.55615106619793 -2.05522917411726 C -3.39193671348068 -2.75740550637084 -1.09793098030606 H -1.38367275438906 -3.52045168615764 -0.47763879479938 C -3.76691699755770 -1.67490172654490 -1.97014690548607 H -2.49860778983267 -0.22445762785226 -3.11724116221350 H -4.07298580886522 -3.38939749148698 -0.54355691288143 Fe -2.63264999795567 -1.00368554435570 -0.40691757303190 P -5.63076219660322 -0.47666436428644 1.01058488018130 P -5.46233617883541 -1.10098634832070 -2.33483593225233 C -5.85028473935817 -2.24729267647807 1.45864088657851 C -5.44697098010448 -2.70207424545600 2.71967482819244 C -6.44995776269444 -3.13700056414410 0.56617034562584 C -5.59306397722764 -4.04215051525473 3.05778926515678 H -5.04239817461410 -2.00277361658429 3.44726486069763 C -6.60209840241651 -4.47663199764811 0.91280076157013 H -6.83671453784978 -2.78077257161641 -0.38243420902023 C -6.16411047430046 -4.93306616472769 2.15114078546321 H -5.27740356002999 -4.38773057993207 4.03806766462634 H -7.08358373614298 -5.15419969977527 0.21398264235800 H -6.28908297032335 -5.97757876728986 2.42240206469527 C -6.22575460219760 0.34824205370917 2.53402227828243 C -7.60390201566164 0.32028054283205 2.77403400477181 C -5.37606234505424 1.00239085939641 3.42533431821900 C -8.12207751860080 0.94110105066841 3.90235452875294 H -8.26609684365685 -0.17587279732540 2.06756150755632 C -5.90374292448528 1.62975863108166 4.55254294903578 H -4.30571194120697 1.03073653041440 3.23708001903253 C -7.27334484162154 1.59953367279997 4.79196161872571 H -9.19291090440857 0.91648475776126 4.08239033299258 H -5.24050976617349 2.14395448995968 5.24238520771797 H -7.68226593477015 2.09069492271019 5.67036873594059 C -6.24717368065383 -2.55226915016623 -3.13413330355531 C -7.59552305257169 -2.42035915818095 -3.48262042514983 C -5.58913047719719 -3.76232666312557 -3.37117109618289 C -8.28118393742980 -3.48922866461078 -4.04521521121912 H -8.12110811215964 -1.48475365331741 -3.31044745028423 C -6.28126000936320 -4.82922101980429 -3.93775338987139 H -4.53918150953691 -3.87534492285223 -3.11976299606097 C -7.62680040866975 -4.69751386665062 -4.26870804289843 H -9.33405386687298 -3.37570849254357 -4.28371501277836 H -5.76433923393195 -5.76757463829297 -4.11840271246797 H -8.16625155951100 -5.53755307546451 -4.69689639443906 C -5.13984769036430 0.03597970074089 -3.74964176478322 C -5.04664565989500 -0.43768021742642 -5.06069921583971 C -4.93883914554698 1.39538573438059 -3.49573561902944 C -4.75471072436272 0.43939549458021 -6.10011905233144 H -5.21086357556263 -1.49124195687888 -5.26838463810416 C -4.63728309692711 2.26805323928831 -4.53630557437519 H -5.03716074792722 1.76796395716595 -2.47907114177390 C -4.54640919983537 1.79141886707427 -5.84075272793325 H -4.69246771552055 0.06410970650676 -7.11749667971596 H -4.48259173800015 3.32312276542154 -4.32833192769643 H -4.32063525520251 2.47333851605671 -6.65559554168145 Ni -6.58498452248517 0.09366028966269 -0.80071959996068 C -7.04269118902461 1.79399024672517 -0.29318208115416 C -7.76906549283353 1.95253924315617 -1.40594554771437 C -6.54222642198057 2.89106922027609 0.57718412393408 O -8.45558863568660 -0.99628483283822 -0.48556224661842 C -7.93511839791710 3.30093293936713 -2.07933967908295 H -8.29275821264000 1.11325567568119 -1.88790755834011 C -6.43714755386518 4.19019319894134 -0.25094034646679 H -7.23974218827417 3.03280522720932 1.41536816768393 H -5.57251355767157 2.64734743942571 1.02600512837379 S -9.82668051243207 -1.11326683430801 -1.10895484284542 C -7.70095591613603 4.43086158672261 -1.07461533961384 H -7.23111834788882 3.37712055265498 -2.92287736722180 H -8.94028061153661 3.36368445001978 -2.51223632724167 H -6.24233567673202 5.03295105502026 0.42312421201804 H -5.57289607839000 4.11199454796673 -0.92681727409219 O -10.34947141049552 -2.48486442405412 -1.15512306084332 O -9.97838380793637 -0.28122778747467 -2.32634286060306 C -10.89549948862564 -0.23320754280825 0.18167303151615 H -8.56372927361105 4.49281484051446 -0.39782991096368 H -7.63554104242905 5.39130617775232 -1.60029036881266 F -12.18493580251847 -0.23402451413723 -0.18267065043525 F -10.49882199296634 1.04543527083761 0.33576734036754 F -10.79180586785999 -0.84333590317300 1.37908258817646 *