SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Mon Jan 4 21:39:32 2010 Empirical Formula: C44 H67 O5 Lu = 117 atoms PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Lutetium complex, CCDC: POGWEN PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -230.58904 KCAL = -964.78456 KJ TOTAL ENERGY = -7761.80883 EV ELECTRONIC ENERGY = -107245.47617 EV CORE-CORE REPULSION = 99483.66735 EV GRADIENT NORM = 0.24250 DIPOLE = 1.30535 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 138 IONIZATION POTENTIAL = 8.007975 EV HOMO LUMO ENERGIES (EV) = -8.008 0.832 MOLECULAR WEIGHT = 850.977 COSMO AREA = 622.60 SQUARE ANGSTROMS COSMO VOLUME = 982.41 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 81 H 52 13.83310 H 81 H 52 13.83185 H 113 H 106 11.00426 SCF CALCULATIONS = 1377 COMPUTATION TIME = 6 MINUTES AND 40.415 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Lutetium complex, CCDC: POGWEN Lu 0.03109506 +1 -0.22048422 +1 -0.02307832 +1 3.0000 O 2.30812789 +1 -0.26457064 +1 -0.09678106 +1 -1.0389 O -0.94911724 +1 1.83653687 +1 -0.07804444 +1 -1.0399 O -1.13775939 +1 -2.17609561 +1 0.04912958 +1 -1.0391 O -0.18640270 +1 -0.24397633 +1 2.35086772 +1 -0.5875 O -0.17095617 +1 -0.31745889 +1 -2.39713274 +1 -0.5858 C 3.61057568 +1 -0.06589792 +1 -0.17665045 +1 0.3895 C 4.16769457 +1 0.58071118 +1 -1.31351776 +1 -0.2201 C 5.53047752 +1 0.86132602 +1 -1.33271807 +1 -0.0525 C 6.35910605 +1 0.48161857 +1 -0.28492666 +1 -0.1892 C 5.82592208 +1 -0.20219362 +1 0.79844757 +1 -0.0531 C 4.46444294 +1 -0.48555205 +1 0.87480048 +1 -0.2162 C 3.31289016 +1 0.96459730 +1 -2.48871642 +1 0.0010 C 4.07768820 +1 0.93531781 +1 -3.80511345 +1 -0.1227 C 2.69427525 +1 2.34078435 +1 -2.27657713 +1 -0.1434 C 3.94837332 +1 -1.22600826 +1 2.07791982 +1 0.0034 C 4.85615259 +1 -2.39712771 +1 2.43013310 +1 -0.1225 C 3.83099279 +1 -0.27708906 +1 3.26394579 +1 -0.1194 C -1.82605604 +1 -3.30196104 +1 0.06673307 +1 0.3774 C -1.15122947 +1 -4.54630148 +1 0.17212194 +1 -0.2198 C -1.89544430 +1 -5.72253777 +1 0.15104170 +1 -0.0552 C -3.28046702 +1 -5.69635870 +1 0.06114418 +1 -0.1886 C -3.94329777 +1 -4.47848231 +1 -0.00850249 +1 -0.0557 C -3.24346273 +1 -3.27523626 +1 -0.01348185 +1 -0.2178 C 0.34715606 +1 -4.61898030 +1 0.29071013 +1 0.0070 C 0.97422236 +1 -4.70950567 +1 -1.09438435 +1 -0.1169 C 0.80000908 +1 -5.79096803 +1 1.15098430 +1 -0.1229 C -4.00223316 +1 -1.97769257 +1 -0.06461428 +1 0.0036 C -5.29221015 +1 -2.08176519 +1 -0.86604177 +1 -0.1255 C -4.29830424 +1 -1.49857332 +1 1.35150550 +1 -0.1286 C -1.53834442 +1 3.01691639 +1 -0.11391435 +1 0.3827 C -2.94379379 +1 3.11126581 +1 -0.29621404 +1 -0.2187 C -3.53675642 +1 4.36974689 +1 -0.34957661 +1 -0.0556 C -2.78415789 +1 5.52726996 +1 -0.20796990 +1 -0.1895 C -1.41271825 +1 5.43577753 +1 -0.01392982 +1 -0.0556 C -0.76893046 +1 4.20216271 +1 0.02802975 +1 -0.2170 C -3.80599842 +1 1.88879014 +1 -0.45076028 +1 0.0026 C -5.18385926 +1 2.06498494 +1 0.17370581 +1 -0.1264 C -3.94268943 +1 1.52538250 +1 -1.92375641 +1 -0.1268 C 0.71789901 +1 4.15762794 +1 0.25503061 +1 -0.0056 C 1.00665606 +1 4.12408455 +1 1.75001169 +1 -0.1188 C 1.43855523 +1 5.33129712 +1 -0.39455884 +1 -0.1246 C -0.85127768 +1 -1.28981818 +1 3.16356109 +1 0.0993 C -0.71388595 +1 -0.95054147 +1 4.63655805 +1 -0.1205 C -0.29108735 +1 0.50839689 +1 4.66855136 +1 -0.1170 C 0.31468004 +1 0.76709563 +1 3.30223615 +1 0.0678 C -0.07096442 +1 -1.52399167 +1 -3.24488841 +1 0.1009 C -0.44842701 +1 -1.16666583 +1 -4.67079413 +1 -0.1195 C -0.27799302 +1 0.34074150 +1 -4.74959073 +1 -0.1209 C -0.39387300 +1 0.82211758 +1 -3.31522643 +1 0.0754 H 5.94932873 +1 1.38390797 +1 -2.20648179 +1 0.1010 H 7.42790372 +1 0.71042400 +1 -0.31919199 +1 0.1024 H 6.47673194 +1 -0.54975519 +1 1.61558908 +1 0.1005 H 2.49221703 +1 0.21121426 +1 -2.58732502 +1 0.0384 H 3.46275122 +1 1.31989151 +1 -4.62918424 +1 0.0323 H 4.99369574 +1 1.54649807 +1 -3.74930778 +1 0.0521 H 4.38656914 +1 -0.08502531 +1 -4.06500009 +1 0.0436 H 1.85247178 +1 2.51014607 +1 -2.97024458 +1 0.0321 H 2.30069237 +1 2.47191776 +1 -1.25420874 +1 0.0506 H 3.42535668 +1 3.14338235 +1 -2.43972481 +1 0.0570 H 2.93486428 +1 -1.63967614 +1 1.85591508 +1 0.0455 H 4.54283805 +1 -2.88527508 +1 3.36149957 +1 0.0347 H 4.85338107 +1 -3.15527411 +1 1.63730689 +1 0.0455 H 5.89810980 +1 -2.05873042 +1 2.55756414 +1 0.0479 H 3.48547904 +1 -0.80005907 +1 4.16581864 +1 0.0308 H 4.79543398 +1 0.19180744 +1 3.50032558 +1 0.0513 H 3.11407255 +1 0.53431779 +1 3.05876928 +1 0.0299 H -1.36251668 +1 -6.68357070 +1 0.22014105 +1 0.1030 H -3.84763626 +1 -6.63137977 +1 0.05050236 +1 0.1028 H -5.04227044 +1 -4.44822611 +1 -0.06847437 +1 0.1029 H 0.71672307 +1 -3.69032466 +1 0.79086767 +1 0.0377 H 0.67705267 +1 -3.85978038 +1 -1.72510110 +1 0.0240 H 2.07079879 +1 -4.71463078 +1 -1.04033383 +1 0.0416 H 0.66280882 +1 -5.62528429 +1 -1.61392593 +1 0.0473 H 1.89201357 +1 -5.89819925 +1 1.13860579 +1 0.0412 H 0.48795552 +1 -5.66286993 +1 2.19506555 +1 0.0390 H 0.36282113 +1 -6.73881715 +1 0.79542436 +1 0.0486 H -3.37673351 +1 -1.20526417 +1 -0.57630329 +1 0.0409 H -5.87840617 +1 -1.15483624 +1 -0.79430669 +1 0.0426 H -5.08724876 +1 -2.26359489 +1 -1.92870637 +1 0.0405 H -5.92076935 +1 -2.91369298 +1 -0.50829301 +1 0.0493 H -4.77457907 +1 -0.50670011 +1 1.34766824 +1 0.0461 H -4.96952191 +1 -2.19044110 +1 1.87630414 +1 0.0489 H -3.37553714 +1 -1.42108646 +1 1.95011097 +1 0.0302 H -4.62642481 +1 4.43181951 +1 -0.49496226 +1 0.1020 H -3.26966814 +1 6.50645270 +1 -0.24646219 +1 0.1025 H -0.80874701 +1 6.34923996 +1 0.10124212 +1 0.1028 H -3.32630780 +1 1.03058941 +1 0.08103546 +1 0.0416 H -5.83535517 +1 1.20980316 +1 -0.05500740 +1 0.0417 H -5.11823985 +1 2.15007782 +1 1.26585075 +1 0.0419 H -5.67793050 +1 2.97821741 +1 -0.19689539 +1 0.0496 H -4.46405124 +1 0.56495786 +1 -2.04947672 +1 0.0419 H -4.50740787 +1 2.28850130 +1 -2.47474193 +1 0.0488 H -2.95742704 +1 1.43531768 +1 -2.40901243 +1 0.0312 H 1.14085854 +1 3.22889091 +1 -0.21436117 +1 0.0510 H 0.50871088 +1 3.26820040 +1 2.23474234 +1 0.0267 H 2.08256282 +1 4.03865489 +1 1.95121628 +1 0.0392 H 0.64572289 +1 5.03388567 +1 2.24740641 +1 0.0485 H 1.38598793 +1 5.27090289 +1 -1.48932980 +1 0.0411 H 0.98994925 +1 6.29342545 +1 -0.09708029 +1 0.0485 H 2.49939124 +1 5.35254007 +1 -0.11374187 +1 0.0420 H -0.36433643 +1 -2.24267077 +1 2.88733431 +1 0.0768 H -1.90617533 +1 -1.30841868 +1 2.81267409 +1 0.0858 H 0.03628269 +1 -1.59916589 +1 5.12795770 +1 0.0724 H -1.66134061 +1 -1.12346857 +1 5.17893099 +1 0.0802 H 0.43470418 +1 0.71834348 +1 5.47528727 +1 0.0796 H -1.15422857 +1 1.17490960 +1 4.85775072 +1 0.0749 H 0.04284766 +1 1.76365287 +1 2.89184460 +1 0.0904 H 1.42160162 +1 0.65821142 +1 3.28743049 +1 0.0836 H -0.74203787 +1 -2.27944848 +1 -2.79513483 +1 0.0878 H 0.97845199 +1 -1.85732459 +1 -3.14628736 +1 0.0667 H -1.48900509 +1 -1.46794440 +1 -4.89737339 +1 0.0742 H 0.18591934 +1 -1.70049216 +1 -5.40147103 +1 0.0803 H -1.03550978 +1 0.81666809 +1 -5.39806958 +1 0.0807 H 0.70585569 +1 0.61376048 +1 -5.17987009 +1 0.0740 H 0.37589586 +1 1.58473142 +1 -3.06147293 +1 0.0873 H -1.40240402 +1 1.20942437 +1 -3.05670063 +1 0.0895