100 i = 127, E = -956.0507136089 Al -2.5354127191 1.4638959246 3.9172200646 Al 2.3961258068 -1.2615682702 2.3681156974 Al 0.0210236057 -0.0042985544 1.9990041248 Al -2.4057062572 1.4020006146 0.2130951125 Al 2.3820655792 -1.3749770505 -0.2350800250 Al -0.0280218618 0.0164201522 -2.1311149908 Al -2.4231417505 1.3992455769 -2.4085712994 Al 2.3581214260 -1.3643993970 -3.3883459160 Al 2.2390721681 1.4935174063 3.8786785403 Al 7.1964541421 -1.2555665812 2.3557142471 Al 4.8095884588 -0.0099563044 1.9850401281 Al 2.3780074854 1.4000759849 0.2104355423 Al 7.1695653484 -1.3809327471 -0.2452659036 Al 4.7591447487 0.0163159588 -2.1315282905 Al 2.3646087445 1.3987916049 -2.4095964505 Al 7.1453528977 -1.3626280596 -3.3922359096 Al -4.9768692832 5.6013352576 3.9341931044 Al 0.0071628243 2.8996663898 2.3544590288 Al -2.3701224031 4.1389976755 2.0114960058 Al -4.7995007840 5.5469715674 0.2161834057 Al -0.0105230820 2.7680968929 -0.2436376185 Al -2.4213352573 4.1636414391 -2.1302383351 Al -4.8168339215 5.5464585274 -2.4072130897 Al -0.0357045601 2.7827308668 -3.3968792505 Al -0.1363428010 5.6422824440 3.9129636590 Al 4.8066596687 2.8851894676 2.3406465599 Al 2.4189090375 4.1502431149 1.9891244495 Al -0.0192421572 5.5468669780 0.2175846303 Al 4.7737220308 2.7663708479 -0.2491505641 Al 2.3651040176 4.1627670952 -2.1315830718 Al -0.0286441498 5.5444707353 -2.4064537823 Al 4.7523367736 2.7842304498 -3.3949127727 O -0.8033950919 -1.2215230816 3.1954409082 O -0.7579380620 1.4427567374 3.3594776564 O 1.4799484070 0.0718021270 3.1898556210 O -1.6348005720 -0.0611443980 1.0534026854 O 0.7126185489 1.5139426589 1.0633223681 O 0.9381060189 -1.3849262597 1.1094255497 O 1.6310374985 0.0903763898 -1.1202736864 O -0.7594907373 -1.4588494368 -1.1193254413 O -0.9343201941 1.4023455454 -1.1259736361 O 0.7745099679 1.2996204972 -3.2775915743 O 0.6686946910 -1.3193464544 -3.2839724136 O -1.5470580480 0.0782741498 -3.2816434469 O 3.9641439783 -1.1927227064 3.2078409727 O 4.0220227566 1.4460173138 3.3709508577 O 6.2641703098 0.0675740005 3.1833163305 O 3.1509363448 -0.0632914246 1.0523132023 O 5.4982973360 1.5124201605 1.0583839614 O 5.7209905904 -1.3853330486 1.1036423171 O 6.4194111570 0.0890832611 -1.1208345137 O 4.0251928397 -1.4614420263 -1.1147079169 O 3.8521751655 1.3984219275 -1.1283473360 O 5.5619547878 1.3003239422 -3.2774077428 O 5.4557934188 -1.3195031036 -3.2830175369 O 3.2404178685 0.0770333220 -3.2814735263 O -3.2007885383 2.9174413478 3.2017099303 O -3.1704641462 5.5935680908 3.4290307884 O -0.9125058241 4.2213729987 3.1976140151 O -4.0214241806 4.0828581539 1.0504890542 O -1.6818069179 5.6616899653 1.0998381325 O -1.4567858367 2.7644084943 1.1077020982 O -0.7645418855 4.2387786107 -1.1171163035 O -3.1541770962 2.6863481983 -1.1190244701 O -3.3219144158 5.5529410341 -1.1247403932 O -1.6176277802 5.4450025510 -3.2768301534 O -1.7246829626 2.8271185112 -3.2835648886 O -3.9402389111 4.2251386467 -3.2807046988 O 1.5731603444 2.9543729897 3.2027419408 O 1.6404618780 5.5930612325 3.3566590735 O 3.8814800840 4.2113158436 3.1303033043 O 0.7583038402 4.0854347398 1.0521908108 O 3.1045969014 5.6628932004 1.0506168454 O 3.3250967540 2.7572072944 1.0976214992 O 4.0271412255 4.2365774454 -1.1213705212 O 1.6329335971 2.6868648845 -1.1196102845 O 1.4566691936 5.5452771544 -1.1272654775 O 3.1681584019 5.4461564289 -3.2769416910 O 3.0629474418 2.8270063250 -3.2841520992 O 0.8461529370 4.2235366194 -3.2816091030 O -2.5525442174 1.2529560715 5.6122510968 O -5.3422629308 5.3892287802 5.5974805707 O -0.0856969254 5.5187853390 5.6113764247 O 2.0394760873 1.3174755554 5.5968851838 O 1.5855989305 -1.1046408752 6.4798374349 O 3.4840298078 -0.8987033234 7.6827084290 H -2.4589903443 1.9851422192 6.2375383686 H -0.2703996995 1.1565268519 4.1645265463 H -2.6522066237 5.3181200920 4.2157373924 H -5.0675765445 6.1124531832 6.1882590690 H 2.1162116974 5.3692113551 4.1936611529 H -0.0243994575 6.2836124111 6.2078915324 H 4.5336935961 1.1046756655 4.1387946320 H 2.2490909682 2.0285092049 6.2235728913 H 3.1560521388 -3.5200427262 7.8925121198 H 1.4818272463 -3.4706992362 7.2192403468 H 1.8145127686 -2.8821219949 8.8679039440 H 1.8240587350 -0.1482644452 6.2181477463 C 2.2182507983 -2.9553386744 7.8474602288 C 2.5140090672 -1.5656951528 7.3488804071