SUMMARY OF AM1 CALCULATION, Site No: 6270 MOPAC2009 (Version: 9.265L) Thu Oct 8 16:26:42 2009 Empirical Formula: C8 H26 O9 Er = 44 atoms AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Erbium complex, CCDC: GINRIE PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 69.98324 KCAL = 292.80986 KJ TOTAL ENERGY = -4290.03067 EV ELECTRONIC ENERGY = -29620.47736 EV CORE-CORE REPULSION = 25330.44670 EV GRADIENT NORM = 0.20918 DIPOLE = 3.20292 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 56 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 21.144999 EV HOMO LUMO ENERGIES (EV) = -21.145 -8.497 MOLECULAR WEIGHT = 433.548 COSMO AREA = 275.80 SQUARE ANGSTROMS COSMO VOLUME = 360.39 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 41 H 26 10.04782 H 41 H 26 7.09867 H 20 H 37 1.96141 SCF CALCULATIONS = 363 COMPUTATION TIME = 13.354 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Erbium complex, CCDC: GINRIE Er 0.08174456 +1 -0.07729079 +1 -0.06094430 +1 3.0000 O 2.43327492 +1 0.27760181 +1 -0.25230323 +1 -0.6406 O -0.21712041 +1 2.28249337 +1 0.15515678 +1 -0.6399 O 1.36330267 +1 -1.32722496 +1 1.52892487 +1 -0.6304 O -1.21772382 +1 -0.83534793 +1 1.79730212 +1 -0.6347 O 0.47971918 +1 0.91589621 +1 2.08516630 +1 -0.6251 O -1.43360232 +1 0.96454795 +1 -1.66228711 +1 -0.5614 O -1.94046502 +1 -1.28428985 +1 -0.68954868 +1 -0.5597 O 0.30288271 +1 -2.07390446 +1 -1.43376473 +1 -0.5590 O 0.84715134 +1 0.17722909 +1 -2.36303682 +1 -0.5607 C -2.87392420 +1 0.76554740 +1 -1.54486148 +1 -0.0324 C -3.10948365 +1 -0.73041355 +1 -1.37101308 +1 -0.0260 C -1.91942696 +1 -2.73880666 +1 -0.80169580 +1 -0.0283 C -0.70690066 +1 -3.10807068 +1 -1.64876500 +1 -0.0230 C 1.36600150 +1 -2.17310273 +1 -2.42489887 +1 -0.0271 C 1.32674192 +1 -0.88770921 +1 -3.24402196 +1 -0.0302 C 0.42832677 +1 1.33871729 +1 -3.14039980 +1 -0.0301 C -1.08532596 +1 1.44768587 +1 -2.99862162 +1 -0.0279 H -3.18704785 +1 1.36472324 +1 -0.64876737 +1 0.1331 H -3.42167925 +1 1.14537771 +1 -2.44831142 +1 0.1819 H -3.21206351 +1 -1.23874197 +1 -2.36622633 +1 0.1442 H -4.01087681 +1 -0.92807662 +1 -0.73243837 +1 0.1616 H -1.84346097 +1 -3.11800001 +1 0.25202597 +1 0.1262 H -2.86042707 +1 -3.13531577 +1 -1.26770220 +1 0.1817 H -0.96750566 +1 -3.12421616 +1 -2.74005691 +1 0.1427 H -0.27253033 +1 -4.09306862 +1 -1.33104283 +1 0.1639 H 2.31677487 +1 -2.28625161 +1 -1.83911472 +1 0.1303 H 1.23615527 +1 -3.06761542 +1 -3.09043215 +1 0.1829 H 0.61453899 +1 -0.98205846 +1 -4.10604842 +1 0.1456 H 2.34885307 +1 -0.60195714 +1 -3.60781324 +1 0.1582 H 0.97180292 +1 2.21180349 +1 -2.69029984 +1 0.1338 H 0.71672708 +1 1.24373337 +1 -4.22110537 +1 0.1834 H -1.61017766 +1 0.80278998 +1 -3.75207824 +1 0.1444 H -1.42586019 +1 2.51335123 +1 -3.08427712 +1 0.1600 H 0.04401559 +1 1.64773892 +1 2.56515644 +1 0.3169 H 2.79612021 +1 0.34111076 +1 -1.15269694 +1 0.3074 H 2.30307958 +1 -1.59698120 +1 1.55045921 +1 0.3209 H -2.03192283 +1 -1.37447009 +1 1.76778816 +1 0.3167 H -0.86384735 +1 2.74827152 +1 -0.40518609 +1 0.3102 H 1.19370336 +1 0.65320387 +1 2.69412102 +1 0.3082 H 0.19208015 +1 3.00806017 +1 0.66944985 +1 0.3264 H 0.98728712 +1 -1.79466370 +1 2.29687199 +1 0.3103 H 3.21353477 +1 0.44379011 +1 0.31582765 +1 0.3307 H -1.13155331 +1 -0.61965508 +1 2.74536130 +1 0.3150