SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Fri Oct 16 16:21:58 2009 Empirical Formula: C12 H12 O15 Ce = 40 atoms PM3 SPARKLE CHARGE=-3.0 BFGS GNORM=0.25 XYZ Cerium complex, CCDC: HURRAN PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -721.26837 KCAL = -3017.78688 KJ TOTAL ENERGY = -6058.79439 EV ELECTRONIC ENERGY = -44369.62578 EV CORE-CORE REPULSION = 38310.83140 EV GRADIENT NORM = 0.21016 DIPOLE = 0.11035 DEBYE POINT GROUP: D3 NO. OF FILLED LEVELS = 78 CHARGE ON SYSTEM = -3 IONIZATION POTENTIAL = 1.741267 EV HOMO LUMO ENERGIES (EV) = -1.741 10.044 MOLECULAR WEIGHT = 536.334 COSMO AREA = 356.18 SQUARE ANGSTROMS COSMO VOLUME = 443.54 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 16 O 19 9.29122 O 32 O 13 9.28797 O 37 O 38 9.28221 SCF CALCULATIONS = 186 COMPUTATION TIME = 9.873 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=-3.0 BFGS GNORM=0.25 XYZ Cerium complex, CCDC: HURRAN Ce 0.06686718 +1 0.05242460 +1 0.00075986 +1 3.0000 O 2.60960147 +1 0.14638542 +1 -0.10217117 +1 -0.8040 O 0.39582806 +1 2.57581476 +1 0.09716800 +1 -0.8041 O 0.34994036 +1 -2.17309333 +1 -1.20406348 +1 -0.8041 O -2.12208422 +1 0.53733492 +1 1.20842625 +1 -0.8042 O 0.44295902 +1 -1.32737897 +1 2.10770512 +1 -0.8039 O -1.27772886 +1 0.55193419 +1 -2.10336526 +1 -0.8039 O -1.88380744 +1 -1.72236047 +1 -0.00376167 +1 -0.3665 O 1.29070200 +1 0.66940831 +1 -2.25281617 +1 -0.3664 O 0.79545795 +1 1.21975028 +1 2.25096830 +1 -0.3665 C 0.63018681 +1 1.02103178 +1 -3.47438575 +1 -0.0023 C -0.89984381 +1 0.87866941 +1 -3.27495617 +1 0.4900 O 4.63049790 +1 0.42736994 +1 -0.97424199 +1 -0.5691 C 2.71172584 +1 0.71830157 +1 -2.42698667 +1 -0.0022 C 3.39408960 +1 0.40822985 +1 -1.07080395 +1 0.4901 O 0.86421679 +1 4.56408324 +1 0.96380623 +1 -0.5690 C -1.80525294 +1 -3.02458860 +1 -0.59505266 +1 -0.0023 C -0.43906283 +1 -3.16706084 +1 -1.31229616 +1 0.4901 O -0.16935280 +1 -4.19950054 +1 -1.94448299 +1 -0.5691 H 0.97993785 +1 0.35926215 +1 -4.28865296 +1 0.0327 H 0.89294653 +1 2.06128865 +1 -3.74242112 +1 0.0358 H 3.00574161 +1 1.72106768 +1 -2.78961427 +1 0.0333 H 3.00972239 +1 -0.02288258 +1 -3.19168253 +1 0.0351 H -2.63659637 +1 -3.15831304 +1 -1.31220072 +1 0.0326 H -1.91118761 +1 -3.78782528 +1 0.19802257 +1 0.0360 C 1.08603371 +1 0.53276731 +1 3.47402345 +1 -0.0022 C 0.80710238 +1 -0.97869809 +1 3.27735424 +1 0.4900 C 0.72730553 +1 3.33546288 +1 1.06433241 +1 0.4900 C 0.96412302 +1 2.63162947 +1 2.42436537 +1 -0.0023 H 1.98410797 +1 2.84020604 +1 2.79794640 +1 0.0331 H 0.24214290 +1 2.99210032 +1 3.18043769 +1 0.0354 O -4.18567496 +1 0.20412291 +1 1.95275614 +1 -0.5691 C -3.18625254 +1 -0.15490998 +1 1.31196608 +1 0.4901 C -3.17744331 +1 -1.51893164 +1 0.57680214 +1 -0.0021 H -3.40343899 +1 -2.34202240 +1 1.28024326 +1 0.0322 H -3.93900948 +1 -1.53539972 +1 -0.22478762 +1 0.0364 O -1.67535319 +1 1.07687737 +1 -4.22240031 +1 -0.5690 O 0.93928760 +1 -1.76785471 +1 4.22506101 +1 -0.5689 H 0.45783526 +1 0.94161208 +1 4.28743725 +1 0.0327 H 2.14549314 +1 0.70228851 +1 3.74193546 +1 0.0357