# Coordinates from ORCA-job I6a_TS3a_ZnMgI_BP86-D3BJ_def2-SVP_1 ! RKS BP86 D3BJ def2-TZVP def2/J SlowConv TightSCF NoFinalGrid Grid6 %scf MaxIter 2000 end %maxcore 1900 %pal nprocs 10 end %cpcm SMD True SMDsolvent "DIBUTYLETHER" end %method SpecialGridAtoms 53 # (53 is here the atomic number for iodine) SpecialGridIntAcc 7 end * xyz 0 1 Mg -0.42739831199748 0.75319979260601 -1.44027678603089 Zn -1.34329997080788 -0.58761672761791 1.10671294024840 O 0.11435308574789 0.87684410515891 0.56404193160837 C 0.35431761326112 1.98322269133759 1.28007843844536 C 0.74901743874765 3.20461624318403 0.64607181202451 C 0.95264242385519 3.26746972092788 -0.84125937459196 H 1.29802595504287 4.29073351013393 -1.11083974096833 H 1.74105940199710 2.55776633536564 -1.17514210595557 N -0.28510462679802 2.93044082640395 -1.58820469643224 H -1.09235189758528 3.33072105789367 -1.08280527098091 C -0.24743853135815 3.50378077134486 -2.94677198000584 H 0.70138825396257 3.16929284579540 -3.41607289945900 H -0.20304914364478 4.61683484724567 -2.88442520405042 C -1.33576735596892 1.63460432975239 -4.31996753295670 H -2.02918625391078 1.48341858092397 -5.18068617623591 H -0.30969228864099 1.43986611061752 -4.69657240756677 N -1.61348969666318 0.63348362610810 -3.27239966358613 H -2.60999752911571 0.70134089331494 -3.00979040655074 C -1.34844803060793 -0.74129221742618 -3.76930392418954 H -0.25327822407258 -0.91450677569710 -3.67400052984070 H -1.60004597373159 -0.81611904019458 -4.85068906879587 C -2.13511092235339 -1.77951390956672 -3.01837593888022 C -2.00151410231735 -1.90434780597302 -1.59845625008063 O -1.17951086431264 -1.09588056945052 -0.92082639317428 C -2.76604033542410 -2.92531991489738 -0.95108134020330 C -2.65731077972379 -3.17524179838776 0.52740352058248 H -1.64192264751059 -3.52433214260035 0.80783102385860 H -3.35971117451783 -3.99448613082531 0.79925678387589 N -2.94245041611084 -1.97788810090455 1.35191954790359 H -3.74247063170188 -1.47111807150071 0.93636278161298 C -3.29701188115397 -2.37488400849297 2.72962059993474 H -2.50314780887352 -3.06411179962791 3.08777895596203 H -4.24364116210135 -2.96262217380831 2.71199778746111 C -2.08483301262807 -0.59065775579648 4.10591564606386 H -2.20622948314763 0.01708036814805 5.03210597554618 H -1.36191406283566 -1.39816073026998 4.34802043857171 N -1.48158395666575 0.24698879918519 3.05100111269278 H -2.09932308461517 1.06089460765970 2.88917200134816 C -0.14814233932158 0.75331881878936 3.45725432611013 H 0.58930275047690 -0.05822545588409 3.29605898233118 H -0.14645062227262 0.97568655243424 4.54720140036943 C 0.23119978032742 1.99655258703185 2.70503276794738 C 0.45246976683093 3.18077317260756 3.43344325252715 H 0.33700847075001 3.14989460906234 4.52924981363228 C 0.95316035861215 4.37010520942087 1.40576843449077 H 1.24258447917942 5.29304695935406 0.87731381858928 C -3.00466751612617 -2.62348318274655 -3.73115079097020 H -3.08625911924353 -2.49013842026322 -4.82229099815314 C -3.62780164878257 -3.75012777401851 -1.70025840256308 H -4.20808257011092 -4.52020780288768 -1.16587170360373 O 4.54978128122159 1.24812460856182 0.22573251635168 C 4.07096092656294 1.27153231734907 1.48948331709716 O 3.81591545986001 0.26734853229495 2.14019865376806 C 3.94232874897831 2.67969160453575 2.00862157988948 H 3.02346462690480 2.76820394628102 2.61662185698525 H 3.93698478035055 3.42500657842938 1.19443182969180 H 4.80861844491457 2.88513245396279 2.67261191502547 C -1.42405395601679 3.07543378461200 -3.82145336206993 C -3.42187674015782 -1.20243354327712 3.69734694037337 C 0.80938091639927 4.37820017996078 2.79982204594466 C -3.75757536586384 -3.61616288662676 -3.08817007576886 O 3.48019674268009 0.64703083274400 -2.32362890241363 C 4.74979469949821 0.12982311837648 -1.88536899334863 C 4.81727207671661 -0.05541017027425 -0.36494950357421 C 5.17338254535640 -1.14497465926695 -2.63136292995810 H 5.45631691459146 0.94796776403847 -2.14587989004123 C 6.19468845188478 -0.55517960210741 0.08197516048842 H 4.02363537769381 -0.75603841509894 -0.04338427207911 C 6.55493060874898 -1.63362853132175 -2.17515009814363 H 5.16335820564531 -0.93144161166026 -3.72065487645395 H 4.40956342073978 -1.92407766347269 -2.43865199799803 C 6.58674085642730 -1.84344538650180 -0.65459307698136 H 6.94367041109557 0.24095009695795 -0.12658193549221 H 6.17881217276243 -0.71155438280318 1.17942799043020 H 6.81623756866014 -2.57372148835596 -2.70498300264541 H 7.33244822026888 -0.88762205958605 -2.45704203648710 H 7.59307640063124 -2.17534193724687 -0.32339687540240 H 5.87921820962383 -2.65701461273316 -0.37861143264208 H 0.97533138630003 5.29749621475979 3.38053474896264 H -1.44893358040484 3.74145161733433 -4.70892658810224 H -2.38570402810182 3.24134736218995 -3.28567787182972 H -3.92087934349556 -1.57397821573510 4.61584802213853 H -4.09279830847503 -0.41997620650999 3.27775241560522 H -4.43628718436054 -4.26838768295996 -3.65732901864948 C 2.32397475698173 -0.08631569200264 -2.08237396903450 O 2.37251923245571 -1.21892132672074 -1.57974181838514 O 1.28422252482059 0.56887159908903 -2.45064629314610 O 0.07399955800932 -2.09300134485014 1.68393892281031 C 0.97208780087785 -2.69177986495673 0.67807385076084 H 0.88519163830249 -2.22783806122425 -0.31823625815435 C 1.53105192275690 -1.85223122208310 1.75524628701925 C 1.08935048803609 -4.19463698007300 0.73877342226822 H 1.93109343971691 -4.46856447576778 0.06430363078587 H 0.18278403140599 -4.65855100683138 0.29358733271690 H 0.44196103898674 -4.60358260176649 2.77819445625245 H 1.57715619262541 -5.80623098627358 2.11754811725779 H 2.78197095976694 -4.39423453148896 3.78868157058334 H 3.42484263545563 -4.08010775003487 2.16120046774502 H 1.57652367602076 -2.28249023709140 3.85064805351845 H 3.14958050530885 -1.87607702874372 3.13354525553239 C 2.22183188782330 -2.45556125724069 2.96132571283143 C 2.52315712923016 -3.95645247122612 2.80231705119083 C 1.35743272001310 -4.71938881607685 2.15725334226440 H 1.79165334202634 -0.81413737581728 1.49433506008502 I -3.32111023029882 1.45970181136062 0.09531704451462 *