SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Mon Jan 4 11:39:17 2010 Empirical Formula: C30 H39 O3 Er Se3 = 76 atoms PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Erbium complex, CCDC: NUFGIE PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -454.23288 KCAL = -1900.51037 KJ TOTAL ENERGY = -5682.11208 EV ELECTRONIC ENERGY = -63603.01712 EV CORE-CORE REPULSION = 57920.90504 EV GRADIENT NORM = 0.24441 DIPOLE = 18.57701 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 99 IONIZATION POTENTIAL = 7.525980 EV HOMO LUMO ENERGIES (EV) = -7.526 -1.701 MOLECULAR WEIGHT = 851.776 COSMO AREA = 478.10 SQUARE ANGSTROMS COSMO VOLUME = 675.31 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 69 H 48 15.30633 H 69 H 48 10.94878 H 14 H 26 1.90865 SCF CALCULATIONS = 1055 COMPUTATION TIME = 2 MINUTES AND 53.689 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Erbium complex, CCDC: NUFGIE Er 0.40589797 +1 0.50059870 +1 1.20207967 +1 3.0000 O 2.78055119 +1 0.56964842 +1 0.67220820 +1 -0.4990 O 0.97329302 +1 2.86894011 +1 1.24112553 +1 -0.5155 O 1.16045512 +1 0.06689282 +1 3.46726781 +1 -0.5100 Se 0.49374558 +1 -0.40616555 +1 -0.81964142 +1 -0.8939 Se 0.24313059 +1 -1.71482216 +1 1.28992250 +1 -0.8594 Se -1.35693743 +1 -0.57013435 +1 0.42401631 +1 -0.6576 C -0.35717300 +1 0.80344139 +1 -2.04636172 +1 -0.1772 C 0.47004396 +1 1.73918502 +1 -2.64139182 +1 -0.1015 H 1.53832419 +1 1.76444648 +1 -2.37893050 +1 0.1178 C -0.07519894 +1 2.58911759 +1 -3.59666442 +1 -0.1272 H 0.55327234 +1 3.33693501 +1 -4.08958447 +1 0.1014 C -1.42138824 +1 2.46853327 +1 -3.94026763 +1 -0.0933 H -1.84782650 +1 3.13550370 +1 -4.69673340 +1 0.1004 C -2.21940055 +1 1.49762449 +1 -3.34550703 +1 -0.1148 H -3.27006609 +1 1.39467942 +1 -3.63582168 +1 0.1095 C -1.68225819 +1 0.63771102 +1 -2.38489542 +1 -0.0181 H -2.27606722 +1 -0.15213805 +1 -1.89452978 +1 0.1926 C 0.90812803 +1 0.87646471 +1 4.62917524 +1 0.0695 H -0.18781124 +1 0.89565336 +1 4.77048105 +1 0.0712 H 1.24852056 +1 1.89461598 +1 4.34944240 +1 0.0439 C 1.65518117 +1 0.27874957 +1 5.81453752 +1 -0.1142 H 2.48702154 +1 0.93127484 +1 6.13769512 +1 0.0642 H 0.99140373 +1 0.18411749 +1 6.69346201 +1 0.0768 C 2.16069402 +1 -1.07895222 +1 5.33692015 +1 -0.1202 H 1.77790683 +1 -1.90441023 +1 5.96516032 +1 0.0820 H 3.26279471 +1 -1.14416955 +1 5.39851630 +1 0.0649 C 1.67424028 +1 -1.22421490 +1 3.90117181 +1 0.0409 H 2.48091220 +1 -1.46454199 +1 3.16784534 +1 0.0829 H 0.85297000 +1 -1.96078715 +1 3.77149300 +1 0.1391 C 1.59161603 +1 -2.55780261 +1 0.22461501 +1 -0.1573 C 2.85781096 +1 -2.72094479 +1 0.75314549 +1 -0.0960 H 3.09572667 +1 -2.29904462 +1 1.74516220 +1 0.1076 C 3.80300244 +1 -3.41257335 +1 0.00353120 +1 -0.1331 H 4.81431292 +1 -3.55729604 +1 0.39507657 +1 0.0989 C 3.45217725 +1 -3.92661088 +1 -1.24378427 +1 -0.0855 H 4.19863369 +1 -4.46833014 +1 -1.83383212 +1 0.0988 C 2.16188090 +1 -3.76939030 +1 -1.73874295 +1 -0.1142 H 1.89155896 +1 -4.18557378 +1 -2.71452692 +1 0.1107 C 1.20064387 +1 -3.08577019 +1 -0.99153338 +1 0.0340 H 0.16244172 +1 -2.96162134 +1 -1.33464434 +1 0.1777 C -1.73051985 +1 1.02426572 +1 1.56698062 +1 -1.0999 C -2.41237377 +1 2.04499179 +1 0.86456230 +1 0.1254 H -1.91004941 +1 2.53537355 +1 0.01349614 +1 0.0978 C -3.69151925 +1 2.44922536 +1 1.19507346 +1 -0.1887 H -4.18450111 +1 3.23998243 +1 0.61977706 +1 0.1150 C -4.37210934 +1 1.82123121 +1 2.23855700 +1 0.0363 H -5.39557014 +1 2.12416742 +1 2.48609613 +1 0.1002 C -3.75280211 +1 0.80158632 +1 2.94584673 +1 -0.1895 H -4.28994919 +1 0.28171127 +1 3.74666649 +1 0.1197 C -2.46328974 +1 0.40512501 +1 2.61060803 +1 0.1719 H -2.01341761 +1 -0.43893872 +1 3.15593799 +1 0.1236 C 1.74748692 +1 3.57634834 +1 2.22878414 +1 0.0823 H 2.79620984 +1 3.25870573 +1 2.08428232 +1 0.0615 H 1.39714012 +1 3.19908868 +1 3.21183878 +1 0.0572 C 1.53862470 +1 5.07091653 +1 2.03069687 +1 -0.1162 H 0.85005316 +1 5.48262950 +1 2.79231470 +1 0.0739 H 2.48480819 +1 5.62969206 +1 2.14696840 +1 0.0777 C 0.95943452 +1 5.20825420 +1 0.62693853 +1 -0.1148 H 1.70808476 +1 5.60704930 +1 -0.08316128 +1 0.0739 H 0.11277731 +1 5.91823039 +1 0.59817292 +1 0.0806 C 0.52185108 +1 3.80629869 +1 0.22907611 +1 0.0583 H -0.58146337 +1 3.67524773 +1 0.18171586 +1 0.0887 H 0.95751190 +1 3.45339154 +1 -0.72621990 +1 0.0827 C 3.85948649 +1 0.35747807 +1 1.60372944 +1 0.0476 H 3.65129501 +1 -0.62636876 +1 2.09352025 +1 0.0790 H 3.75988545 +1 1.16138407 +1 2.35310104 +1 0.0429 C 5.18388767 +1 0.38695592 +1 0.84922126 +1 -0.1130 H 5.87712721 +1 1.13815615 +1 1.26782531 +1 0.0656 H 5.70311390 +1 -0.58634085 +1 0.93438483 +1 0.0752 C 4.81146976 +1 0.69342211 +1 -0.59707134 +1 -0.1199 H 5.36283032 +1 0.05994421 +1 -1.31497776 +1 0.0829 H 5.05671863 +1 1.73812901 +1 -0.86403918 +1 0.0597 C 3.31367297 +1 0.43216457 +1 -0.67609175 +1 0.0398 H 2.75112819 +1 1.15866840 +1 -1.29785261 +1 0.0894 H 3.06209998 +1 -0.59609768 +1 -1.01706674 +1 0.1361