SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 21:34:36 2010 Empirical Formula: C6 H24 N6 O6 Dy = 43 atoms PM3 SPARKLE CHARGE=3 BFGS GNORM=0.25 XYZ Dysprosium complex, CCDC: CECLIF PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 441.29706 KCAL = 1846.38689 KJ TOTAL ENERGY = -3830.74397 EV ELECTRONIC ENERGY = -28088.88828 EV CORE-CORE REPULSION = 24258.14431 EV GRADIENT NORM = 0.24548 DIPOLE = 0.92529 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 57 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 20.443789 EV HOMO LUMO ENERGIES (EV) = -20.444 -9.774 MOLECULAR WEIGHT = 438.792 COSMO AREA = 315.37 SQUARE ANGSTROMS COSMO VOLUME = 372.46 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 25 H 35 10.14917 H 41 H 34 8.71748 H 31 H 20 6.95711 SCF CALCULATIONS = 1677 COMPUTATION TIME = 46.788 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=3 BFGS GNORM=0.25 XYZ Dysprosium complex, CCDC: CECLIF Dy 0.29351653 +1 0.21564941 +1 0.20838422 +1 3.0000 O 2.34290326 +1 -0.92173428 +1 -0.28106131 +1 -0.8216 O -0.33131984 +1 2.49376700 +1 -0.17051717 +1 -0.7972 O 1.29404830 +1 0.56943021 +1 2.35719479 +1 -0.8001 O 0.20030823 +1 -1.79169350 +1 -1.11499715 +1 -0.6542 O -0.02719877 +1 0.68919300 +1 -2.17693746 +1 -0.6207 O -1.97654482 +1 -0.65580343 +1 -0.14344930 +1 -0.6217 N 2.37648706 +1 1.52222757 +1 -0.32023546 +1 -0.3153 N 0.72923633 +1 -1.65614802 +1 1.74182858 +1 -0.3694 N -1.35343799 +1 1.35485105 +1 1.73368869 +1 -0.3443 N -1.81505089 +1 2.76160720 +1 1.37195647 +1 0.0260 C -1.11441092 +1 3.35566255 +1 0.33107138 +1 0.4337 C -1.32170413 +1 4.74865768 +1 -0.11891770 +1 -0.1387 C 1.58826278 +1 -0.11562681 +1 3.38775179 +1 0.4109 C 3.54250986 +1 -0.60881038 +1 -0.61638398 +1 0.4144 N 1.23845358 +1 -1.43132757 +1 3.14111624 +1 0.0625 N 3.64103071 +1 0.75700218 +1 -0.66786191 +1 0.0737 C 2.17238137 +1 0.37501488 +1 4.65447291 +1 -0.1346 C 4.64451707 +1 -1.54919715 +1 -0.91191797 +1 -0.1389 H -2.34070593 +1 -1.55353628 +1 0.00232622 +1 0.3104 H -2.32556291 +1 3.27337176 +1 2.06629301 +1 0.1617 H -1.06141953 +1 1.51148873 +1 2.71106295 +1 0.1483 H -1.53853323 +1 4.78490301 +1 -1.19967518 +1 0.1230 H -0.40574961 +1 5.34436457 +1 0.03694079 +1 0.1250 H -2.14397767 +1 5.26169816 +1 0.40503646 +1 0.1131 H 1.15975333 +1 -1.87431587 +1 -1.17516201 +1 0.2867 H -0.17617964 +1 1.55023636 +1 -2.61926113 +1 0.3123 H 0.27610727 +1 -2.56806803 +1 1.86173204 +1 0.1670 H 2.34929456 +1 2.17779051 +1 -1.11725564 +1 0.1529 H 1.46570114 +1 -2.22673628 +1 3.70409295 +1 0.1648 H 4.47555213 +1 1.26938361 +1 -0.88342726 +1 0.1660 H 1.61316838 +1 1.24523431 +1 5.03595342 +1 0.1194 H 3.20919803 +1 0.71639401 +1 4.49258700 +1 0.1232 H 2.19403456 +1 -0.38651105 +1 5.45022958 +1 0.1125 H 4.38122700 +1 -2.20405452 +1 -1.76058871 +1 0.1266 H 4.83285104 +1 -2.21359865 +1 -0.05164044 +1 0.1231 H 5.59495470 +1 -1.05001427 +1 -1.16112237 +1 0.1159 H 1.54687107 +1 -1.79306148 +1 1.14504403 +1 0.1248 H -0.20630285 +1 -2.51036226 +1 -1.61759849 +1 0.3373 H -2.76441597 +1 -0.23819163 +1 -0.54943781 +1 0.3118 H -0.08744884 +1 0.09251165 +1 -2.94980811 +1 0.3054 H 2.74589205 +1 2.13446437 +1 0.42384789 +1 0.1549 H -2.28744975 +1 0.93724875 +1 1.87650034 +1 0.1493