# Coordinates from ORCA-job int8a_TS4a_ZnMgI_BP86-D3BJ_def2-SVP_nosolv ! RKS BP86 D3BJ def2-SVP def2/J SlowConv TightSCF Grid6 TightOpt Freq MORead %moinp "int8a_TS4a_ZnMgI_BP86-D3BJ_def2-SVP_nosolv.gbw" %scf MaxIter 2000 end %maxcore 1900 %pal nprocs 24 end %cpcm SMD True SMDsolvent "DIBUTYLETHER" end %freq Temp 393.15 end %method SpecialGridAtoms 53 # (53 is here the atomic number for iodine) SpecialGridIntAcc 7 end * xyz 0 1 Zn 2.32428652592348 -0.20077391591501 -0.88266495543573 Mg 1.47075473765992 0.71057318230867 1.79514812737380 O 2.55915388013880 1.53672398776752 0.28883363182657 C 3.59095431319693 2.37518568200530 0.29721438002070 C 3.89686545007498 3.15672345255725 1.45436303994503 C 2.99479591243015 3.11913524617846 2.65584981237984 H 3.41318831455016 3.79634871517730 3.43498606929834 H 1.98120901788918 3.50185671950451 2.40164454821994 N 2.80524028896825 1.75534199493864 3.21530938785862 H 3.69614599692317 1.23560298807744 3.13552199643990 C 2.40636727610672 1.83986628579870 4.63063288561677 H 1.53408378258295 2.52736043816608 4.68021482917820 H 3.21874506874315 2.31762219550329 5.23035043955337 C 0.68281784371687 -0.05088372209096 4.75683252489076 H 0.30398478513349 -0.83026736997640 5.46215276202325 H -0.07544285685762 0.76173787985917 4.74124514616361 N 0.76852384596205 -0.60268002811617 3.39605180294518 H 1.43555066307260 -1.39338416724206 3.39788611235771 C -0.54536788640911 -1.10934321135085 2.91304224353803 H -1.10005713421962 -0.25980614633936 2.45764853519344 H -1.14718318432585 -1.48997635646795 3.76937848404646 C -0.34911617038737 -2.20949301644026 1.91291946123443 C 0.28656080542092 -1.90488632442264 0.66937824639929 O 0.75735696889474 -0.68405455173381 0.43260307733977 C 0.37672543723657 -2.95547085865059 -0.29405245200183 C 0.86758914517007 -2.67560895827326 -1.68475355747061 H 0.21696956394455 -1.92456434369406 -2.18074836439247 H 0.80062300512433 -3.61131909342815 -2.28398888009858 N 2.26255784788484 -2.16912063311686 -1.70781846699548 H 2.79728325317799 -2.64444661791697 -0.95669044719932 C 2.91143039711544 -2.43199404178222 -3.00284998089725 H 2.27795867899231 -1.97805079171849 -3.79621541172629 H 2.91957572158015 -3.52981459637790 -3.20240820121043 C 4.39052899959062 -0.35143458645581 -3.21322835418914 H 5.38908551042713 -0.03691291208895 -3.60093202659037 H 3.64417604005676 -0.00338748457534 -3.96104823566344 N 4.10459515906924 0.34170702164944 -1.94827293699869 H 4.82905135046134 0.09583072428428 -1.25087475691713 C 4.08964497638439 1.81799631337366 -2.12369505224533 H 3.07160758201615 2.08859446244665 -2.47786697201482 H 4.81869290478355 2.11176002645585 -2.91207255623150 C 4.42158574080937 2.54299522890914 -0.85254465398466 C 5.53392934015538 3.40145711500951 -0.81109489016879 H 6.15877380600563 3.49685800943150 -1.71488446463444 C 5.01850423102206 4.00380509779496 1.46102255709070 H 5.23374232829416 4.58180042480214 2.37523390084049 C -0.74225875673974 -3.52338984205396 2.21505884032464 H -1.20079954607528 -3.72304585054372 3.19722853554452 C -0.01144238858675 -4.26376375179966 0.04562687701544 H 0.10466033281342 -5.05651428374973 -0.71179876700553 O -5.07072988095231 -0.54345050719355 0.51478982914516 C -5.08568924194499 0.36470470743686 -0.49514480921689 O -5.16095712170907 0.06723431070704 -1.67622944941111 C -4.94139324385033 1.76468655962815 0.04321605239652 H -5.43297600105784 1.87590946140237 1.02714307773194 H -5.33855347365932 2.49315051249987 -0.68524071749836 H -3.85573240834975 1.94347198973353 0.18278255225756 C 2.01859152691206 0.50055987770523 5.25382973169193 C 4.32837634329860 -1.87259634514839 -3.09558943987784 C 5.85187907744386 4.13321979478774 0.34097750443355 C -0.55497592511627 -4.57018691148067 1.30089301980768 O -2.90125684674233 -2.00639140979935 -1.06351376604025 C -3.61951430160251 -2.50496144698652 0.09008289978442 C -5.05302147011397 -1.94808663044210 0.17134703936782 C -3.65534692799499 -4.02345254647402 -0.09182091938915 H -3.06019673926152 -2.21859336777282 1.00621384829528 C -5.84586132281282 -2.65278433867619 1.27854690298975 H -5.53183665188527 -2.07204112050543 -0.82403215850078 C -4.42284972675634 -4.71982931320335 1.03446710274557 H -2.61107456345352 -4.38124195538229 -0.15376713548998 H -4.13707301144428 -4.23936240782527 -1.07100930236605 C -5.85536409801922 -4.17768375006330 1.12264658325414 H -5.38247717222169 -2.37836262000975 2.25177143913353 H -6.87392720329820 -2.23735198014618 1.28966244736944 H -4.42537042667696 -5.81735879477110 0.87081396465971 H -3.89479367656524 -4.54762908305621 2.00021485643038 H -6.40582319216723 -4.63966648416408 1.96850473028373 H -6.40992138713313 -4.45400427443166 0.19772721874127 H 6.72948413562120 4.79558004303817 0.36431500340934 H 1.94747090845871 0.64379258396524 6.35264406141779 H 2.82539450906983 -0.24960096806943 5.09205795697966 H 4.81217084305874 -2.31033808554476 -3.99354757734141 H 4.93082995943879 -2.21200136543380 -2.22326189094071 H -0.85176801801527 -5.59844326797796 1.55214153809790 C -2.30008967247148 -0.80804514516024 -0.96436117448176 O -1.71249085311572 -0.55693577146041 -2.15284564254860 O -2.29412668171295 -0.08129330091641 0.01271476039869 O 0.97726814878625 1.06631212562168 -1.87746857329139 C 0.03811316029974 0.94586660150275 -2.95368987353964 H 0.28694269871035 0.00503388323854 -3.49164842902501 C -1.40094705869152 0.83491315112461 -2.42138571427627 C 0.16836942171808 2.13701636273061 -3.92868034923560 H -0.11205821983371 1.80698470904543 -4.95279537902056 H 1.23869720245987 2.42379405727441 -3.97027646862461 H -0.44738364446623 3.58363311320195 -2.45386474449488 H -0.51589836629691 4.20407165678784 -4.12345948317596 H -2.76540632822596 3.45955325516533 -2.75476077232153 H -2.66820651296460 3.25372965784262 -4.51596711353525 H -3.44809416899110 1.17406573055371 -3.02369442177919 H -2.33082802389767 0.87857625229519 -4.37325992369099 C -2.42952132716692 1.40247471980871 -3.39796077287232 C -2.21619807036733 2.92459070804332 -3.55692569571224 C -0.71662301528733 3.31256054024331 -3.49557071931782 H -1.44986716610605 1.38872850163513 -1.46429794807093 I 3.98572296231293 -1.35901030690158 1.38258163320886 H 0.60194734913311 1.69217606122412 -1.14260111426842 O -0.23944264993462 2.64750048607003 -0.23283875670421 O -0.02830916986116 2.03168980028014 1.93819806715815 C -0.57512248396126 2.68863668354250 0.98250878486903 C -1.72847177169649 3.60032951361052 1.38608718278649 H -2.51605968474962 2.99293221912007 1.87526488341276 H -1.37984402227203 4.33569927729841 2.13933883374260 H -2.15016152041078 4.13065304298041 0.51360453934721 *