SUMMARY OF AM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.310L) Wed Dec 5 10:42:01 2012 No. of days left = 336 Empirical Formula: C10 H28 O9 Eu = 48 atoms AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: HANBIH PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -734.40723 KCAL/MOL = -3072.75986 KJ/MOL TOTAL ENERGY = -4564.61205 EV ELECTRONIC ENERGY = -33160.17229 EV CORE-CORE REPULSION = 28595.56024 EV GRADIENT NORM = 0.22427 DIPOLE = 1.92980 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 61 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 20.822917 EV HOMO LUMO ENERGIES (EV) = -20.823 -8.117 MOLECULAR WEIGHT = 444.290 COSMO AREA = 303.83 SQUARE ANGSTROMS COSMO VOLUME = 393.55 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 21 H 32 8.42176 H 37 H 28 8.30711 H 45 H 44 6.18400 SCF CALCULATIONS = 644 COMPUTATION TIME = 15.856 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: HANBIH Eu -0.03512787 +1 0.00682923 +1 -0.03069802 +1 3.0000 O 2.32559054 +1 0.27754663 +1 0.51132472 +1 -0.6124 O 0.82187533 +1 2.28633473 +1 0.07311251 +1 -0.5878 O 1.27854887 +1 -1.90909736 +1 0.72142795 +1 -0.6222 O -0.03676818 +1 -1.33826858 +1 -2.06959784 +1 -0.5725 O -2.01052835 +1 1.29709014 +1 -0.63917207 +1 -0.6274 O 0.47520513 +1 0.94862301 +1 2.15550090 +1 -0.5892 O -1.54217237 +1 -1.91703922 +1 -0.12545491 +1 -0.5632 O 0.60475915 +1 1.10107043 +1 -2.12604891 +1 -0.5656 O -1.67522288 +1 -0.25008204 +1 1.76671861 +1 -0.5656 C -0.46601390 +1 1.24350505 +1 3.23709979 +1 -0.0233 C -1.56856674 +1 0.20058764 +1 3.16284398 +1 -0.0204 C -2.92338475 +1 -1.02081694 +1 1.64265081 +1 -0.0187 C -2.60598048 +1 -2.26368187 +1 0.82944368 +1 -0.0210 C -1.40504272 +1 -3.04948921 +1 -1.05438123 +1 -0.0189 C -0.89305478 +1 -2.49472295 +1 -2.37153335 +1 -0.0194 C 0.73891768 +1 -1.02217761 +1 -3.27921655 +1 -0.0213 C 0.68831765 +1 0.48470563 +1 -3.46066490 +1 -0.0231 C 0.81451228 +1 2.54791130 +1 -2.30866808 +1 -0.0183 C 1.39845911 +1 3.08204764 +1 -1.01232563 +1 -0.0219 H 0.05593010 +1 1.18696358 +1 4.22950087 +1 0.1705 H -0.84552542 +1 2.28374048 +1 3.05583036 +1 0.1375 H -2.54715654 +1 0.65195397 +1 3.47831897 +1 0.1615 H -1.33173671 +1 -0.70589294 +1 3.78018304 +1 0.1434 H -3.32123900 +1 -1.31959276 +1 2.64888809 +1 0.1754 H -3.64934676 +1 -0.33908742 +1 1.12774212 +1 0.1258 H -3.52051411 +1 -2.59064891 +1 0.26566625 +1 0.1619 H -2.21209870 +1 -3.09920930 +1 1.46562041 +1 0.1434 H -0.68295149 +1 -3.75983820 +1 -0.57318173 +1 0.1262 H -2.39500815 +1 -3.55318068 +1 -1.21773876 +1 0.1722 H -1.72460721 +1 -2.12068110 +1 -3.02503941 +1 0.1445 H -0.28723177 +1 -3.27575513 +1 -2.90439210 +1 0.1625 H 1.77505572 +1 -1.40515247 +1 -3.08761828 +1 0.1374 H 0.30446950 +1 -1.52428174 +1 -4.18449661 +1 0.1742 H -0.22193658 +1 0.81508395 +1 -4.02644180 +1 0.1419 H 1.62365262 +1 0.83336491 +1 -3.97531149 +1 0.1623 H 1.52494160 +1 2.74306179 +1 -3.15545779 +1 0.1716 H -0.19347234 +1 2.98190534 +1 -2.53803473 +1 0.1294 H 1.12901099 +1 4.16373734 +1 -0.87864637 +1 0.1696 H 2.51049213 +1 2.94310774 +1 -0.95847719 +1 0.1346 H 1.70668905 +1 -2.10515122 +1 1.59327741 +1 0.3117 H 1.50385033 +1 -2.75653820 +1 0.26012435 +1 0.3117 H -2.18506768 +1 1.89659178 +1 -1.40859883 +1 0.3132 H -2.88874707 +1 1.38400603 +1 -0.18861674 +1 0.3127 H 3.05267476 +1 -0.36900536 +1 0.69510694 +1 0.3082 H 2.85050258 +1 1.11384609 +1 0.54590425 +1 0.3015 H 0.86420052 +1 2.91009722 +1 0.83772067 +1 0.3038 H 1.34378962 +1 1.20941275 +1 2.54425444 +1 0.3035