SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 17:25:18 2010 Empirical Formula: C10 H18 N2 O11 La = 42 atoms PM6 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Lanthanum complex, CCDC: ZAMHEA PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -585.21737 KCAL = -2448.54946 KJ TOTAL ENERGY = -5081.40542 EV ELECTRONIC ENERGY = -37517.25626 EV CORE-CORE REPULSION = 32435.85085 EV GRADIENT NORM = 0.24346 DIPOLE = 2.43660 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 69 CHARGE ON SYSTEM = -1 IONIZATION POTENTIAL = 7.501847 EV HOMO LUMO ENERGIES (EV) = -7.502 3.478 MOLECULAR WEIGHT = 481.165 COSMO AREA = 317.01 SQUARE ANGSTROMS COSMO VOLUME = 405.73 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 12 O 14 9.40938 H 40 O 11 8.27674 H 41 O 13 7.39407 SCF CALCULATIONS = 386 COMPUTATION TIME = 15.719 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Lanthanum complex, CCDC: ZAMHEA La -0.14137842 +1 -0.11225874 +1 0.18916628 +1 3.0000 O 2.12146556 +1 -1.07737972 +1 -0.66578679 +1 -1.0068 O 0.92066541 +1 2.26356088 +1 0.18288416 +1 -1.0115 O -2.07173436 +1 0.77154936 +1 -1.31790431 +1 -0.9992 O -1.06748086 +1 -2.54462576 +1 0.21728567 +1 -1.0059 O 1.73754639 +1 -1.11374790 +1 1.70379677 +1 -0.8611 O -1.87524592 +1 -1.07672520 +1 1.88912826 +1 -0.8836 O -0.34285201 +1 1.66635483 +1 2.09257193 +1 -0.8781 N 1.06304156 +1 0.94064641 +1 -2.01049367 +1 -0.3949 N -0.77259046 +1 -1.41234061 +1 -2.11291348 +1 -0.4062 O -3.35875317 +1 0.91211124 +1 -3.16584937 +1 -0.6170 O 1.65483635 +1 4.24205577 +1 -0.59942876 +1 -0.5739 O 3.99210449 +1 -1.26759506 +1 -1.89868681 +1 -0.5832 O -2.01519460 +1 -4.42206806 +1 -0.58444197 +1 -0.5755 C -2.61755119 +1 0.32849298 +1 -2.39868006 +1 0.7918 C -2.19051445 +1 -1.14363796 +1 -2.66248342 +1 -0.3580 C -1.35663622 +1 -3.41668277 +1 -0.72131092 +1 0.7836 C -0.70741824 +1 -2.95692337 +1 -2.03921555 +1 -0.3285 C 1.23344401 +1 3.11991404 +1 -0.76080964 +1 0.7859 C 0.95299894 +1 2.48000078 +1 -2.13357581 +1 -0.3336 C 2.98867444 +1 -0.67812114 +1 -1.56084183 +1 0.7800 C 2.58114412 +1 0.69057120 +1 -2.13394848 +1 -0.3339 C 0.18984006 +1 -1.07557905 +1 -3.28139354 +1 -0.1502 C 0.45458734 +1 0.43550391 +1 -3.34352008 +1 -0.1574 H 0.25104063 +1 2.33460150 +1 1.52070169 +1 0.4110 H -1.82835741 +1 -2.01290874 +1 1.38171435 +1 0.4109 H 2.27923637 +1 -1.35095709 +1 0.83963379 +1 0.4060 H -2.28237309 +1 -1.37897011 +1 -3.73585096 +1 0.1543 H -2.92167105 +1 -1.78577524 +1 -2.12844759 +1 0.1751 H 0.35855068 +1 -3.27777945 +1 -2.01527429 +1 0.1844 H -1.18150582 +1 -3.45155694 +1 -2.90438664 +1 0.1593 H -0.09577938 +1 2.74578119 +1 -2.40966277 +1 0.1946 H 1.61129463 +1 2.90334259 +1 -2.91045850 +1 0.1591 H 3.12658250 +1 1.45228075 +1 -1.52964959 +1 0.1846 H 2.94377420 +1 0.79076356 +1 -3.17319231 +1 0.1580 H -0.21210557 +1 -1.42282750 +1 -4.25319128 +1 0.1314 H 1.14525582 +1 -1.62150284 +1 -3.10513469 +1 0.1604 H 1.11027002 +1 0.66493622 +1 -4.20580293 +1 0.1297 H -0.50425672 +1 0.98139576 +1 -3.51162657 +1 0.1706 H 2.23107874 +1 -1.48676617 +1 2.44707873 +1 0.3772 H -2.57234788 +1 -1.16219342 +1 2.55071994 +1 0.3750 H -0.61657777 +1 2.15373230 +1 2.87947265 +1 0.3754