99 i = 300, E = -928.8176507960 Al -2.5408783914 1.4721106239 3.9740828597 Al 2.4022647769 -1.2606256301 2.3575903492 Al 0.0195731430 0.0004529101 1.9965342896 Al -2.4052829721 1.4009308986 0.2135412665 Al 2.3801405645 -1.3761878584 -0.2396501887 Al -0.0283898813 0.0150484164 -2.1304426432 Al -2.4234950799 1.3987463992 -2.4084110849 Al 2.3591445808 -1.3649115478 -3.3930385171 Al 2.2717021463 1.4735711276 3.8910519007 Al 7.1928588677 -1.2477928681 2.3613702518 Al 4.8133598647 0.0011047216 1.9874694772 Al 2.3787164611 1.4019623880 0.2105728881 Al 7.1702881125 -1.3824797690 -0.2411506744 Al 4.7602038915 0.0145687738 -2.1298078575 Al 2.3648019219 1.3961520951 -2.4098790200 Al 7.1446181168 -1.3631680737 -3.3865482889 Al -4.9499958642 5.6138696295 3.9156489491 Al 0.0137496355 2.8908761809 2.3585041561 Al -2.3688060686 4.1299483000 2.0047210461 Al -4.8002218183 5.5453342734 0.2144630568 Al -0.0118506463 2.7671980840 -0.2433285165 Al -2.4218191691 4.1610883084 -2.1306007218 Al -4.8168660839 5.5453769937 -2.4069823577 Al -0.0349081196 2.7826054051 -3.3990176277 Al -0.1474834215 5.6395912926 3.9085569420 Al 4.8120671925 2.8899793837 2.3502944057 Al 2.4214513850 4.1414873016 1.9953917272 Al -0.0172971802 5.5477309636 0.2203851840 Al 4.7754132152 2.7646657625 -0.2456516012 Al 2.3658690597 4.1595038148 -2.1309535132 Al -0.0281206761 5.5426027219 -2.4043937386 Al 4.7522363340 2.7837604752 -3.3924644171 O -0.8062146329 -1.2193807755 3.1973509673 O -0.7610620020 1.4403750589 3.3557058929 O 1.4778292755 0.0693375704 3.1978436506 O -1.6352423100 -0.0629570914 1.0527106712 O 0.7132772147 1.5127794385 1.0582273385 O 0.9367045286 -1.3823329615 1.1077581750 O 1.6305029886 0.0899518330 -1.1214445245 O -0.7600733204 -1.4605582915 -1.1183321922 O -0.9367447595 1.3990176733 -1.1259201703 O 0.7743656583 1.2995128605 -3.2772891343 O 0.6692450684 -1.3199301735 -3.2832668202 O -1.5473141205 0.0777778679 -3.2821232535 O 3.9646449542 -1.1918257445 3.2083802886 O 4.0358529233 1.4392935859 3.3482429725 O 6.2643212555 0.0736739725 3.1920437020 O 3.1511572372 -0.0623452422 1.0529047001 O 5.5003109326 1.5134134356 1.0524838001 O 5.7210562263 -1.3843551799 1.1068775499 O 6.4193111579 0.0874570261 -1.1214248527 O 4.0248077811 -1.4613858074 -1.1148894598 O 3.8503956109 1.3983445660 -1.1273851242 O 5.5618521874 1.2994387507 -3.2772322321 O 5.4547988212 -1.3203696541 -3.2825684532 O 3.2405978712 0.0767225499 -3.2820343161 O -3.1967190005 2.9135188363 3.1980087712 O -3.1619873175 5.5821517378 3.3773545743 O -0.9095626302 4.2181278958 3.1967923485 O -4.0256800132 4.0828392370 1.0532417076 O -1.6809794966 5.6605688257 1.0933332556 O -1.4533696923 2.7636981026 1.1039835417 O -0.7634356108 4.2385872884 -1.1177450701 O -3.1542200444 2.6869458271 -1.1199273974 O -3.3279290864 5.5472918374 -1.1236435047 O -1.6183404625 5.4442973828 -3.2764345800 O -1.7245761281 2.8264012318 -3.2839679895 O -3.9403663480 4.2244781575 -3.2817016456 O 1.5868730085 2.9206255355 3.1989558319 O 1.6355934767 5.5892712750 3.3599553207 O 3.8769348986 4.2058068951 3.1819997632 O 0.7601907073 4.0841214945 1.0575527859 O 3.1060379017 5.6595595111 1.0594333513 O 3.3305821677 2.7607714074 1.1036420034 O 4.0258437821 4.2345580412 -1.1212187791 O 1.6328876023 2.6867747201 -1.1189452390 O 1.4577302041 5.5459811964 -1.1260397569 O 3.1679772384 5.4455802193 -3.2766009162 O 3.0627374657 2.8263722267 -3.2835037854 O 0.8458871949 4.2233060887 -3.2816013854 O -2.5587759041 1.3850113858 5.6716684124 O -5.1452307249 5.4617755593 5.6109836118 O -0.1603319131 5.5193545611 5.6212463009 O 2.3228582444 1.3831131777 5.6131525408 H -1.6914018479 1.5298238656 6.1513841147 H -0.2640104227 1.1357021226 4.1455206494 H -2.6580679844 5.2481284181 4.1531764278 H -5.0751242488 6.2359670613 6.1885805193 H 2.1279100047 5.3201203187 4.1694251114 H -0.0537569919 6.3155560436 6.1631985890 H 4.5314551185 1.0875430704 4.1198979458 H 2.8498380646 2.0415953875 6.0904393406 H 0.6664220599 2.0840634828 8.9081854477 H -0.0031692026 0.5569835914 8.2917805899 H -1.0916742406 1.8365867846 8.8432509888 H -0.3755996661 3.1666042580 6.9106295787 H 0.6596435512 1.9656119582 6.4499092979 C -0.1526464894 1.6440244804 8.3141158342 N -0.2378453484 2.1473174732 6.9265336013