SUMMARY OF AM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.310L) Wed Dec 5 11:17:38 2012 No. of days left = 336 Empirical Formula: C12 H12 O15 Ce = 40 atoms AM1 XYZ AUX GNORM=0.25 SPARKLE BFGS CHARGE=-3 Singlet Cerium complex, CCDC: OXDACE PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1615.06027 KCAL/MOL = -6757.41218 KJ/MOL TOTAL ENERGY = -6557.24709 EV ELECTRONIC ENERGY = -44857.40847 EV CORE-CORE REPULSION = 38300.16139 EV GRADIENT NORM = 0.22873 DIPOLE = 0.20464 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 78 CHARGE ON SYSTEM = -3 IONIZATION POTENTIAL = 1.757479 EV HOMO LUMO ENERGIES (EV) = -1.757 10.146 MOLECULAR WEIGHT = 536.334 COSMO AREA = 355.29 SQUARE ANGSTROMS COSMO VOLUME = 441.50 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 36 O 39 9.34014 O 40 O 11 9.33627 O 38 O 37 9.32269 SCF CALCULATIONS = 116 COMPUTATION TIME = 4.213 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 XYZ AUX GNORM=0.25 SPARKLE BFGS CHARGE=-3 Singlet Cerium complex, CCDC: OXDACE Ce 0.02873146 +1 -0.00429807 +1 0.00248114 +1 3.0000 O 2.57400796 +1 0.14603048 +1 0.18214870 +1 -0.7311 O -1.32617353 +1 2.15745198 +1 -0.16004943 +1 -0.7312 O 0.41160084 +1 0.53787273 +1 -2.46619605 +1 -0.7311 O 0.24058190 +1 0.60070269 +1 2.47714959 +1 -0.7312 O 0.46015965 +1 -2.41797543 +1 -0.72046836 +1 -0.7311 O -2.19411282 +1 -1.05320437 +1 0.70569234 +1 -0.7310 O 0.65685124 +1 -1.86623009 +1 1.80132269 +1 -0.3841 O 1.24917640 +1 2.36483456 +1 0.00771686 +1 -0.3840 O -1.86614589 +1 -0.50085518 +1 -1.80341089 +1 -0.3840 O 0.58760872 +1 0.26600582 +1 4.66170718 +1 -0.5253 C 0.72142032 +1 -1.63553979 +1 3.21027992 +1 -0.0754 C 0.50153744 +1 -0.14275024 +1 3.47938778 +1 0.3870 H -0.07851377 +1 -2.23507020 +1 3.71630494 +1 0.0705 H 1.72782132 +1 -1.94737150 +1 3.59100916 +1 0.0665 C 0.91698831 +1 -3.23670821 +1 1.49042420 +1 -0.0752 C 0.57327622 +1 3.62281460 +1 -0.04861449 +1 -0.0752 C 2.66640338 +1 2.54273382 +1 0.05705140 +1 -0.0755 C -3.16145620 +1 -1.01840228 +1 -1.49222632 +1 -0.0754 C -1.73092012 +1 -0.25709681 +1 -3.20511846 +1 -0.0752 C -0.93398075 +1 3.37051573 +1 -0.16337329 +1 0.3868 C -3.21940233 +1 -1.34113808 +1 0.00496577 +1 0.3868 C 0.76791578 +1 -3.43878940 +1 -0.02159615 +1 0.3870 C -0.35634548 +1 0.36728031 +1 -3.46934620 +1 0.3870 C 3.33434207 +1 1.16932339 +1 0.18694603 +1 0.3872 H 1.95964288 +1 -3.49343172 +1 1.81016557 +1 0.0680 H 0.18324255 +1 -3.88593191 +1 2.03379676 +1 0.0684 H 0.79374893 +1 4.19973153 +1 0.88628145 +1 0.0691 H 0.93171305 +1 4.19645391 +1 -0.94175824 +1 0.0676 H 3.00543776 +1 3.04389086 +1 -0.88602913 +1 0.0694 H 2.92946866 +1 3.17878287 +1 0.94104162 +1 0.0673 H -3.93414091 +1 -0.24782061 +1 -1.74643519 +1 0.0703 H -3.34250032 +1 -1.94888255 +1 -2.08923221 +1 0.0667 H -1.82158558 +1 -1.22846870 +1 -3.75604448 +1 0.0689 H -2.53755725 +1 0.44498412 +1 -3.53906664 +1 0.0677 O -4.26338103 +1 -1.86696300 +1 0.45886496 +1 -0.5254 O 0.95158692 +1 -4.58822170 +1 -0.48787122 +1 -0.5252 O -1.69668901 +1 4.36157593 +1 -0.25548637 +1 -0.5253 O 4.58319767 +1 1.12434463 +1 0.29039014 +1 -0.5251 O -0.06193558 +1 0.67720460 +1 -4.64820913 +1 -0.5253