SUMMARY OF AM1 CALCULATION MOPAC2009 (Version: 9.189L) Tue Oct 13 20:36:03 2009 Empirical Formula: C6 H22 O9 Eu = 38 atoms AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FUXPOD THE LINE MINIMIZATION FAILED TWICE IN A ROW. TAKE CARE! SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 430.09362 KCAL = 1799.51171 KJ TOTAL ENERGY = -3962.92494 EV ELECTRONIC ENERGY = -24181.10138 EV CORE-CORE REPULSION = 20218.17644 EV GRADIENT NORM = 6.06179 DIPOLE = 2.38394 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 50 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 18.135405 EV HOMO LUMO ENERGIES (EV) = -18.135-15.768 MOLECULAR WEIGHT = 390.198 COSMO AREA = 268.36 SQUARE ANGSTROMS COSMO VOLUME = 324.54 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 27 H 18 8.45702 H 24 H 31 7.33895 H 33 H 38 6.03807 SCF CALCULATIONS = 145 COMPUTATION TIME = 1 MINUTES AND 34.381 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FUXPOD Eu -0.00495504 +1 -0.03301065 +1 0.07761624 +1 3.0000 O 2.35945674 +1 -0.06797979 +1 -0.19652869 +1 -0.6679 O 0.52226150 +1 2.29399037 +1 0.58788708 +1 -0.6132 O -1.55421078 +1 1.11508451 +1 1.56414597 +1 -0.6225 O -0.02460546 +1 -1.77992944 +1 1.77338236 +1 -0.6186 O 0.52084299 +1 -2.26945440 +1 -0.72739321 +1 -0.6189 O -2.01434478 +1 -1.24233527 +1 -0.40590465 +1 -0.5905 O -1.38567822 +1 0.50042646 +1 -1.89692151 +1 -0.5415 O 1.08805955 +1 1.00613988 +1 -1.86744863 +1 -0.5388 O 1.00862666 +1 0.47899303 +1 2.18042838 +1 -0.6154 C -2.98811975 +1 -1.15434760 +1 -1.28690503 +1 0.0354 C -2.74430992 +1 0.01656027 +1 -2.21205363 +1 -0.0577 C -0.97344657 +1 1.29518280 +1 -3.07206786 +1 -0.0252 C 0.39611639 +1 1.89299641 +1 -2.80735135 +1 -0.0274 C 2.48866544 +1 0.87775336 +1 -2.31393031 +1 -0.0528 C 3.23236204 +1 0.26046724 +1 -1.14201875 +1 0.0503 H -3.19827101 +1 -2.18732654 +1 -1.83249905 +1 0.3020 H -4.06580066 +1 -1.21905635 +1 -0.80853377 +1 0.3011 H -3.45994399 +1 0.86607500 +1 -2.03179932 +1 0.1760 H -2.80013017 +1 -0.29679836 +1 -3.29351681 +1 0.1807 H -0.94605498 +1 0.59585961 +1 -3.94957859 +1 0.1463 H -1.73194890 +1 2.10728193 +1 -3.23249966 +1 0.1618 H 0.34355896 +1 2.89355566 +1 -2.30215005 +1 0.1297 H 0.95880214 +1 1.98262062 +1 -3.77530762 +1 0.1756 H 2.49737966 +1 0.21922992 +1 -3.22573483 +1 0.1632 H 2.88623645 +1 1.89576449 +1 -2.57491895 +1 0.1679 H 4.12188003 +1 0.89686468 +1 -0.73118586 +1 0.2584 H 3.92361485 +1 -0.63554406 +1 -1.43768156 +1 0.2578 H -1.33974321 +1 1.55828043 +1 2.42177687 +1 0.3089 H 1.86030105 +1 0.76771484 +1 1.82890054 +1 0.2724 H 0.52651768 +1 -1.88135245 +1 2.58898175 +1 0.3088 H 0.98087592 +1 2.99302811 +1 0.06091929 +1 0.3054 H 1.37867178 +1 -2.67410230 +1 -1.00798228 +1 0.3110 H 1.11837302 +1 0.49980701 +1 3.16155327 +1 0.3409 H -2.53586630 +1 1.25140848 +1 1.57489096 +1 0.3136 H -0.55785263 +1 -2.60914062 +1 1.85772740 +1 0.3087 H -0.04946124 +1 -3.07449239 +1 -0.79345765 +1 0.3074 H 0.34541092 +1 2.81833270 +1 1.40545439 +1 0.3072