! OptTS Freq wb97x-d3 def2-tzvp %maxcore 5000 %pal nprocs 24 end %geom TS_Active_Atoms {5 87 71} end TS_Active_Atoms_Factor 2.0 end * xyz 0 1 C 1.266167842 9.895793767 9.986103795 C 1.655956903 9.802026904 11.435670614 C 0.916867865 9.207109994 12.409248845 C 1.187719024 9.561967513 13.850092133 C -0.073617295 8.173662618 12.252846429 C -0.724844818 7.814215413 11.006880774 C -0.325470241 7.948297046 9.738859880 C 0.932297395 8.592363186 9.232527565 C 0.732086275 8.948994455 7.751977764 C 2.096400213 7.605387460 9.336703852 Li 3.861903539 8.516522406 12.005089876 N 5.102233442 9.208837401 13.982180618 C 4.622489934 10.426608716 14.623281609 C 6.364805960 9.455337930 13.292121285 C 6.214512365 10.325681126 12.051723362 N 5.544973733 9.645501171 10.941575578 C 4.987802698 10.662528025 10.055225092 C 6.538702421 8.859367760 10.200949172 C 5.931988148 7.862922324 9.214972008 N 6.811461474 7.646183669 8.075733824 C 6.125224798 6.898640013 7.040797195 C 8.042153531 6.974384136 8.451074094 C 5.325014080 8.218252423 15.029728097 H 2.071874991 10.400064298 9.444514053 H 0.381499971 10.541529570 9.911069928 H 2.313457531 10.611791934 11.754197730 H -0.769965352 8.142037313 13.089909428 H -1.663474088 7.289178773 11.157121298 H -0.974837940 7.558023584 8.966185245 H 1.865872149 10.408350021 13.923934522 H 1.608112265 8.714700696 14.391645934 H 0.253658562 9.833809990 14.341301650 H 2.324223977 7.395703735 10.382051583 H 2.979374289 8.015094252 8.849994409 H 1.839338077 6.670594002 8.845081539 H 0.522031411 8.053983078 7.169815096 H 1.623675737 9.421129365 7.340444138 H -0.102971341 9.636902553 7.635159700 H 8.651053797 6.835423305 7.558916658 H 7.860142214 5.996787027 8.915871085 H 8.600003838 7.591626272 9.151640667 H 5.813417800 5.898506985 7.378142875 H 6.788931913 6.786043634 6.185100349 H 5.240868755 7.448753684 6.721460577 H 5.003765720 8.271248363 8.815607650 H 5.690490796 6.923221268 9.739486292 H 7.147840315 8.310736184 10.918704660 H 7.196874541 9.539679481 9.636034713 H 5.636058654 11.212653147 12.310641544 H 7.214677866 10.669269718 11.742221067 H 6.780300165 8.489572721 13.001046332 H 7.085250641 9.941942686 13.973658400 H 4.386183683 8.004993754 15.536458846 H 6.049792159 8.578392602 15.774748993 H 5.702812960 7.291734347 14.604417507 H 4.314873212 11.159620317 13.882585841 H 5.397073258 10.875455642 15.263790827 H 3.761417744 10.189226137 15.242599638 H 4.518909383 10.196579323 9.195034548 H 4.232405099 11.241102897 10.581490931 H 5.768310062 11.346243973 9.691573290 H 1.061512055 6.157807271 14.171448183 C 9.741592952 4.875752788 11.366038077 C 8.319804248 4.531303897 11.031547775 C 8.175035965 3.359694442 10.105542968 C 7.290880025 5.223795152 11.556404760 C 5.894862047 5.013972996 11.357663967 C 4.941972438 5.751561539 11.995253589 C 3.537730869 5.573056407 11.959444506 C 2.751588015 6.196057229 12.905702774 C 1.352332028 6.048794992 13.131000532 C 2.958333162 4.569521218 10.995936626 H 7.176911825 3.294181814 9.682419386 H 8.894569665 3.432417756 9.288458494 H 8.378291380 2.428756302 10.639664126 H 9.794079617 5.679994088 12.096856006 H 10.258360976 4.005058068 11.772693920 H 10.283280787 5.187828389 10.470297928 H 7.540459439 6.042650157 12.227814056 H 5.591363503 4.209048729 10.706124073 H 5.296616353 6.519037440 12.683302284 H 1.898400639 4.746166560 10.841483027 H 3.456546813 4.638206461 10.030388220 H 3.088626099 3.552758882 11.372402787 H 3.275995458 6.839846107 13.616519998 H 0.893209329 5.175364922 12.683947877 H 0.660786944 7.073875228 12.600401493 *