! TPSS D3BJ def2-TZVPP def2/J ! PAL8 defgrid2 XYZFILE CHELPG %maxcore 8192 * xyz 3 1 N 0.23456737 -11.85612760 0.36651084 C 0.40369748 -10.74818919 -0.57378565 H 1.38650907 -10.32724696 -0.38468774 C 0.40019882 -11.25716601 -2.03756512 H -0.58873657 -11.66379147 -2.25369134 C 0.64396294 -10.10218090 -3.03067612 H 0.72933206 -10.49598688 -4.04331128 H -0.19210407 -9.40266597 -3.01170726 H 1.55650127 -9.56497534 -2.77420979 C 1.42096169 -12.39249355 -2.29563399 H 1.33906893 -12.70498463 -3.33748134 H 1.15173686 -13.25733151 -1.68852997 C 2.89170352 -12.04936676 -2.01341335 H 3.51022772 -12.91846975 -2.23919376 H 3.21687871 -11.22094820 -2.64101575 H 3.02720746 -11.78993953 -0.96331564 C -0.60701026 -9.59695739 -0.35633634 O -0.18859174 -8.43129594 -0.41541530 N -1.90478218 -9.83883755 -0.04132041 C -2.58898586 -11.12742994 -0.00286280 H -2.33319358 -11.64559367 0.92169204 H -2.33483749 -11.74875868 -0.86043682 C -4.08277374 -10.81660363 -0.00657451 H -4.65875408 -11.58385842 0.51164430 H -4.43190248 -10.69936708 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-2.07628651 2.17929356 H -0.30611177 -3.07733906 2.29537364 C 0.62728944 -1.18450985 2.65415456 H 0.21614872 -0.54875746 3.44020686 C 1.73719757 -2.04417610 3.26568042 H 2.52570943 -1.40347103 3.65890306 H 1.33261876 -2.64690228 4.08006617 H 2.16185900 -2.70547444 2.51157488 C 1.17812646 -0.25230891 1.55652348 O 1.28314542 0.95610595 1.76669135 N 1.46696366 -0.79124225 0.36726786 H 1.37107261 -1.79761012 0.26146326 C 1.90442381 -0.01273475 -0.79851758 H 2.76540689 0.58846349 -0.50912717 C 2.34305283 -0.95645009 -1.94738830 H 1.54077130 -1.67914437 -2.10310059 C 2.54121191 -0.21129723 -3.28222245 H 2.95166140 -0.89291295 -4.02677683 H 1.58668985 0.15324448 -3.65977640 H 3.21771909 0.63334417 -3.15706682 C 3.62298191 -1.74975691 -1.59315274 H 3.78109696 -2.51183415 -2.35560335 H 3.47512507 -2.27220777 -0.65119072 C 4.92035059 -0.93918337 -1.45925703 H 5.73455501 -1.61185316 -1.18907651 H 5.16693731 -0.45704460 -2.40487227 H 4.82062355 -0.18779688 -0.67747902 C 0.82465516 0.98073212 -1.24118252 O 1.12858938 2.14846889 -1.45373798 N -0.44556598 0.56755942 -1.31069203 H -0.64821400 -0.41433662 -1.13663759 C -1.55341507 1.44799211 -1.70264441 H -2.44529257 0.83069559 -1.80076438 H -1.33525483 1.88776540 -2.67336145 C -1.86939502 2.56474755 -0.70445657 O -2.40938072 3.59385299 -1.11043000 N -1.54470231 2.39758858 0.58054714 H -1.20523018 1.48081523 0.85895566 C -1.71298113 3.41193040 1.62965481 H -1.88725454 2.89319085 2.57224224 H -2.58431367 4.03001992 1.41613444 C -0.49598766 4.31922995 1.81756816 O -0.63225382 5.45905717 2.26858085 N 0.69501333 3.85367215 1.43379534 H 0.77005527 2.86895303 1.18906903 C 1.88401300 4.68390605 1.26116433 H 2.00720986 5.29709751 2.14810445 C 3.11269473 3.75792025 1.13032670 H 3.03149510 3.15884890 0.22262954 H 3.09204468 3.05726293 1.96635057 C 4.51327751 4.41267336 1.14727439 H 5.23591358 3.59912739 1.21584604 C 4.85699185 5.21819589 -0.10598053 H 5.91826604 5.46499509 -0.09435044 H 4.65329560 4.62374088 -0.99620583 H 4.29107439 6.14759830 -0.14898724 C 4.70960014 5.31158027 2.36896412 H 5.75643201 5.61371631 2.42394456 H 4.09675930 6.20873514 2.29098181 H 4.46529713 4.76298535 3.27775048 C 1.69718941 5.62212885 0.06310134 O 1.66196645 6.83723693 0.23881045 N 1.51570244 5.04963622 -1.13223279 H 1.51051079 4.03376292 -1.17208843 C 1.56089165 5.76427399 -2.41220302 H 2.51819174 6.28271152 -2.43058964 C 1.53714513 4.76882019 -3.59682273 H 2.21411472 3.94642671 -3.35798570 C 0.14076840 4.16415841 -3.82290713 H 0.21953031 3.30869062 -4.49523401 H -0.27209407 3.82834360 -2.87647330 H -0.53072940 4.89735892 -4.26710158 C 2.02078496 5.37968742 -4.93198105 H 1.39584085 6.23256779 -5.19450138 H 1.90859389 4.62958121 -5.71519930 C 3.48922320 5.82066906 -4.92162089 H 3.78367223 6.11067836 -5.92894078 H 3.62771347 6.67500378 -4.26326564 H 4.12190856 4.99881618 -4.59299180 C 0.49084322 6.85452348 -2.53893658 O 0.76760271 7.92553533 -3.06950590 N -0.71261488 6.63912738 -1.98222559 H -0.88322685 5.73376824 -1.56795709 C -1.79527195 7.64080061 -2.00717375 H -1.77790643 8.09365552 -3.00164691 C -3.17645232 6.97291461 -1.85577336 H -3.19543065 6.07279231 -2.47411118 H -3.92242474 7.65784942 -2.26196845 C -3.59047885 6.62745208 -0.41197189 H -3.62609743 7.53501969 0.18734635 H -2.86178036 5.95195872 0.03362459 C -4.99037800 5.99080284 -0.37316312 H -5.68824947 6.66498192 -0.87117113 H -5.29366315 5.88420946 0.66912137 N -4.99699583 4.66493637 -1.01614081 H -4.09455677 4.20604402 -1.06661410 C -6.00412287 4.03453219 -1.58731653 N -7.20396137 4.53810932 -1.64894962 H -7.36342523 5.44070468 -1.24009035 H -7.94998070 4.04259173 -2.09706285 N -5.81368732 2.86240693 -2.12013700 H -4.89673002 2.46122792 -2.08853478 H -6.56335656 2.37943426 -2.57620657 C -1.60654796 8.83280699 -1.05173195 O -2.51701050 9.64243832 -0.90796451 N -0.48434949 8.88909656 -0.32624171 H 0.22246833 8.18952951 -0.52769521 C -0.27896848 9.75942947 0.84322281 H -0.71945365 10.73941354 0.64634202 C -1.03051332 9.09104313 2.01263295 H -0.72022767 8.05077124 2.05013224 H -2.09572851 9.07186278 1.77575381 C -0.88957425 9.73758731 3.40629568 H -1.71166230 10.44418444 3.52918485 H 0.03770187 10.29995009 3.49959672 C -0.95757440 8.68772319 4.53203247 H -1.71234401 7.93701561 4.28848584 H -1.29212996 9.19454439 5.43899986 C 0.38053864 8.00247485 4.86065568 H 0.20541986 7.28109576 5.66209602 H 1.07523285 8.75751352 5.24001905 N 1.00397812 7.30590036 3.70673532 H 0.34580295 6.67970042 3.24190300 H 1.31994918 7.98549854 3.01385828 H 1.81226709 6.77112467 3.98325819 O 2.12906886 9.47817404 0.40175985 H 0.80461838 -11.69889252 1.17293441 H -0.72468146 -11.91536492 0.64279445 H 0.50815805 -12.71144516 -0.07346644 C 1.22977678 9.96753208 1.08552844 O 1.81533115 10.63766925 1.97525470 H 1.93126712 11.54103270 1.67178587 *