SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 18:47:45 2010 Empirical Formula: C14 H14 N2 O9 Sm = 40 atoms PM3 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Samarium complex, CCDC: CORKEZ PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -385.79601 KCAL = -1614.17052 KJ TOTAL ENERGY = -4886.95928 EV ELECTRONIC ENERGY = -36729.26169 EV CORE-CORE REPULSION = 31842.30241 EV GRADIENT NORM = 0.23263 DIPOLE = 3.08148 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 69 CHARGE ON SYSTEM = -1 IONIZATION POTENTIAL = 4.552769 EV HOMO LUMO ENERGIES (EV) = -4.553 2.079 MOLECULAR WEIGHT = 504.633 COSMO AREA = 333.63 SQUARE ANGSTROMS COSMO VOLUME = 414.21 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 31 H 27 11.60407 H 28 H 34 7.70817 O 12 H 35 6.11334 SCF CALCULATIONS = 457 COMPUTATION TIME = 18.862 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Samarium complex, CCDC: CORKEZ Sm -0.00282624 +1 0.06300414 +1 0.13082260 +1 3.0000 O 2.31952560 +1 -0.08338972 +1 -0.69375812 +1 -0.7039 O -1.30501427 +1 2.14253975 +1 0.41581365 +1 -0.6866 O 0.14070301 +1 0.40760884 +1 2.55025487 +1 -0.8584 O -1.62063210 +1 -1.31663825 +1 -1.08406297 +1 -0.8640 O 0.40399835 +1 -1.98528338 +1 -1.21531630 +1 -0.5844 N -1.93096056 +1 -0.81770655 +1 1.44027687 +1 -0.4568 N 1.20104991 +1 2.19841516 +1 -0.24321870 +1 -0.4596 O 1.40244243 +1 -1.36254249 +1 1.58220977 +1 -0.6160 O -0.85556342 +1 0.63843218 +1 -2.12288830 +1 -0.5987 O -3.47348145 +1 -2.47222848 +1 -1.33857741 +1 -0.4499 O -0.79626633 +1 1.15050976 +1 4.22505421 +1 -0.0288 C 2.51265258 +1 2.19341602 +1 -0.65505627 +1 -0.1183 C 0.55629573 +1 3.39509528 +1 -0.04076249 +1 -0.1179 C 1.22496048 +1 4.60267855 +1 -0.21852541 +1 -0.1314 C 2.55853570 +1 4.59681042 +1 -0.61555644 +1 -0.0665 C 3.20552247 +1 3.38517334 +1 -0.84138960 +1 -0.1289 C 3.15671854 +1 0.79920015 +1 -0.92328954 +1 0.0555 C -0.94861392 +1 3.32507492 +1 0.37204402 +1 0.0438 C -2.03944713 +1 -0.48023400 +1 2.77552421 +1 0.0209 C -3.22365347 +1 -0.74849074 +1 3.49659497 +1 -0.1695 C -4.26428855 +1 -1.39910157 +1 2.87311541 +1 -0.0267 C -4.14195398 +1 -1.79425446 +1 1.53060831 +1 -0.1771 C -2.98103457 +1 -1.49262719 +1 0.84577174 +1 -0.0026 C -0.77428781 +1 -0.05350168 +1 3.39730610 +1 -0.0664 C -2.73755121 +1 -1.81231395 +1 -0.61695395 +1 0.5033 H 4.24967055 +1 3.34122952 +1 -1.16582902 +1 0.1161 H 0.67975440 +1 5.53503056 +1 -0.04273925 +1 0.1158 H 3.09503010 +1 5.54050401 +1 -0.75460029 +1 0.0859 H -3.28530312 +1 -0.44040757 +1 4.54483387 +1 0.1069 H -5.19106683 +1 -1.61319577 +1 3.41462090 +1 0.0889 H -4.95415337 +1 -2.32374343 +1 1.02229525 +1 0.1263 H 2.27269399 +1 -1.74418098 +1 1.59350960 +1 0.2553 H 1.20534986 +1 -2.35468956 +1 -1.57533578 +1 0.2396 H -1.07165393 +1 1.38116838 +1 -2.67593868 +1 0.2561 H -1.66643955 +1 1.56761062 +1 4.30582085 +1 0.1536 H -1.45854599 +1 -0.09910032 +1 -2.30109389 +1 0.2951 H 1.18334737 +1 -0.97388817 +1 2.44612940 +1 0.3026 H -0.36946434 +1 -2.39517695 +1 -1.62511266 +1 0.2998 H -0.13922516 +1 1.70775695 +1 3.72453556 +1 0.2471