SUMMARY OF AM1 CALCULATION, Site No: 6270 MOPAC2009 (Version: 9.265L) Tue Sep 29 15:54:15 2009 Empirical Formula: C20 H20 N6 O10 Dy = 57 atoms AM1 SPARKLE CHARGE=1.0 BFGS GNORM=0.25 XYZ Dysprosium complex, CCDC: YAVSOD PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -31.13607 KCAL = -130.27332 KJ TOTAL ENERGY = -7313.08204 EV ELECTRONIC ENERGY = -60366.55788 EV CORE-CORE REPULSION = 53053.47584 EV GRADIENT NORM = 0.24888 DIPOLE = 1.14574 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 96 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 11.741692 EV HOMO LUMO ENERGIES (EV) = -11.742 -2.549 MOLECULAR WEIGHT = 666.912 COSMO AREA = 488.92 SQUARE ANGSTROMS COSMO VOLUME = 587.86 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 38 H 48 14.23333 H 48 H 42 14.20686 H 57 H 39 8.36885 SCF CALCULATIONS = 781 COMPUTATION TIME = 1 MINUTES AND 49.932 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=1.0 BFGS GNORM=0.25 XYZ Dysprosium complex, CCDC: YAVSOD Dy 0.13748826 +1 0.14199338 +1 0.10856923 +1 3.0000 O 2.16707263 +1 -1.01899412 +1 0.54612177 +1 -0.7088 O 1.01308307 +1 2.35523158 +1 0.06745801 +1 -0.6913 O -2.01054248 +1 0.89572799 +1 0.81135571 +1 -0.6918 O -0.75300711 +1 -1.75030868 +1 -1.02713102 +1 -0.7095 O -0.56233306 +1 1.04335859 +1 -1.95308533 +1 -0.6761 O 0.58297458 +1 0.50652491 +1 2.39451680 +1 -0.6699 O 1.34548940 +1 0.10194977 +1 -1.91528505 +1 -0.6726 O -0.48940095 +1 -1.26053467 +1 1.89847476 +1 -0.6832 N 0.31952552 +1 0.40153464 +1 -2.54445647 +1 0.6621 N 0.32038291 +1 -0.68005500 +1 2.64052361 +1 0.6612 O 0.19371810 +1 0.10119154 +1 -3.69410287 +1 -0.3120 O 0.80849892 +1 -1.24106568 +1 3.57484695 +1 -0.3069 N 2.25549873 +1 6.19626904 +1 -0.61205157 +1 -0.1977 N -2.16343440 +1 -5.10258148 +1 -2.90887775 +1 -0.1951 N -5.52312257 +1 1.44737157 +1 2.84190520 +1 -0.1968 N 5.82442992 +1 -2.80885747 +1 0.95344643 +1 -0.1962 C -1.76854733 +1 -4.00970804 +1 -3.64788951 +1 0.0188 C -1.29150521 +1 -2.87023135 +1 -3.04983868 +1 -0.2691 C -1.19255510 +1 -2.79234562 +1 -1.61182175 +1 0.4068 C -1.61451380 +1 -3.95705381 +1 -0.87182619 +1 -0.2744 C -2.08147333 +1 -5.06450609 +1 -1.53597096 +1 0.0187 C -4.66651431 +1 0.43102127 +1 3.20321072 +1 0.0194 C -3.48721747 +1 0.21415843 +1 2.53717935 +1 -0.2737 C -3.10771499 +1 1.06508523 +1 1.43264711 +1 0.4043 C -4.03520889 +1 2.11234453 +1 1.07850935 +1 -0.2709 C -5.20039961 +1 2.27030303 +1 1.78709606 +1 0.0196 C 2.53972503 +1 5.58071019 +1 0.58593958 +1 0.0184 C 2.13625626 +1 4.29586372 +1 0.85026418 +1 -0.2719 C 1.39466345 +1 3.54994913 +1 -0.13876785 +1 0.4066 C 1.10784401 +1 4.23294396 +1 -1.37926419 +1 -0.2728 C 1.54472688 +1 5.51819666 +1 -1.57725616 +1 0.0190 C 5.42504606 +1 -2.32607769 +1 -0.27224111 +1 0.0171 C 4.20458420 +1 -1.72211646 +1 -0.44562557 +1 -0.2724 C 3.30332890 +1 -1.57842755 +1 0.67223833 +1 0.4064 C 3.75457476 +1 -2.09827037 +1 1.94076821 +1 -0.2694 C 4.98882337 +1 -2.68997331 +1 2.04149956 +1 0.0180 H -2.50658231 +1 -5.91837567 +1 -3.36721077 +1 0.2649 H -1.85786375 +1 -4.10425890 +1 -4.74752104 +1 0.1789 H -0.97504966 +1 -2.00375715 +1 -3.65462462 +1 0.1979 H -1.55237733 +1 -3.93933204 +1 0.22647699 +1 0.1860 H -2.41235657 +1 -5.97565556 +1 -1.00127904 +1 0.1750 H -6.37192203 +1 1.58832577 +1 3.34472836 +1 0.2648 H -4.98517091 +1 -0.19533355 +1 4.05863996 +1 0.1768 H -2.80700072 +1 -0.60234135 +1 2.82940413 +1 0.1928 H -3.79201044 +1 2.77445916 +1 0.23540050 +1 0.1804 H -5.93378496 +1 3.06360525 +1 1.54533161 +1 0.1746 H 2.56542106 +1 7.12805594 +1 -0.78157530 +1 0.2645 H 3.11033718 +1 6.18176183 +1 1.32005320 +1 0.1749 H 2.36644744 +1 3.81651298 +1 1.81294513 +1 0.1842 H 0.53653131 +1 3.69964998 +1 -2.15487682 +1 0.1893 H 1.34862146 +1 6.06963145 +1 -2.51700543 +1 0.1765 H 6.71661891 +1 -3.24138923 +1 1.05372179 +1 0.2642 H 6.14300874 +1 -2.45315942 +1 -1.10521252 +1 0.1752 H 3.89125362 +1 -1.33664098 +1 -1.42850745 +1 0.1919 H 3.09219881 +1 -2.00637175 +1 2.81762222 +1 0.1960 H 5.37039719 +1 -3.09753356 +1 2.99757443 +1 0.1774