SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 22:02:38 2010 Empirical Formula: C14 H20 N2 O12 Ho S2 = 51 atoms PM3 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Holmium complex, CCDC: FAGYOC PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -348.19422 KCAL = -1456.84463 KJ TOTAL ENERGY = -6227.29223 EV ELECTRONIC ENERGY = -48992.04597 EV CORE-CORE REPULSION = 42764.75373 EV GRADIENT NORM = 0.24825 DIPOLE = 13.30881 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 86 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 12.012744 EV HOMO LUMO ENERGIES (EV) = -12.013 -4.119 MOLECULAR WEIGHT = 637.368 COSMO AREA = 440.68 SQUARE ANGSTROMS COSMO VOLUME = 513.20 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 38 H 21 16.24548 O 27 H 34 8.34210 H 46 H 50 6.12715 SCF CALCULATIONS = 358 COMPUTATION TIME = 22.270 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Holmium complex, CCDC: FAGYOC Ho 0.04755083 +1 -0.01353212 +1 -0.25006228 +1 3.0000 O 2.40021926 +1 0.05235441 +1 -0.32724234 +1 -0.8988 O -1.79170593 +1 1.44807984 +1 0.23167571 +1 -0.7102 O -1.78761496 +1 -1.47164161 +1 -0.55452222 +1 -0.9112 O -0.66739101 +1 -0.41806807 +1 2.01113931 +1 -0.5917 O 0.39795871 +1 -2.33357996 +1 0.26372219 +1 -0.6309 O -0.15796339 +1 -1.06005437 +1 -2.40141741 +1 -0.6354 O -0.38169608 +1 1.74598270 +1 -1.82716364 +1 -0.6147 O 0.92004266 +1 1.86943603 +1 0.90156469 +1 -0.6984 S 4.97852236 +1 2.46847024 +1 1.09918711 +1 2.2602 N -3.67898954 +1 -0.45225764 +1 -0.09637007 +1 -0.7725 N 3.40668301 +1 1.77052575 +1 0.73547124 +1 -0.7684 O -5.83109146 +1 -0.52400188 +1 1.37071229 +1 -0.7990 C 3.49640979 +1 0.65195845 +1 -0.00393835 +1 0.4909 C 4.87836062 +1 0.24112066 +1 -0.35654431 +1 -0.0961 C 5.27545671 +1 -0.85360873 +1 -1.09967603 +1 -0.0487 H 4.53680203 +1 -1.54772552 +1 -1.51262056 +1 0.1095 C 6.64438891 +1 -1.05356040 +1 -1.31289586 +1 -0.0734 H 6.97928113 +1 -1.91659310 +1 -1.89937213 +1 0.1122 C 7.57415304 +1 -0.16881488 +1 -0.78850926 +1 -0.0868 H 8.64409897 +1 -0.33407592 +1 -0.96185764 +1 0.1180 C 7.16230141 +1 0.93987369 +1 -0.03658343 +1 0.0256 H 7.90825048 +1 1.63295100 +1 0.37176094 +1 0.1191 C 5.81506188 +1 1.14919716 +1 0.18299268 +1 -0.5310 S -5.44429488 +1 -0.61036878 +1 -0.00914908 +1 2.3084 O -6.03567859 +1 0.24218154 +1 -0.99824937 +1 -0.7925 O 5.11870879 +1 3.74765718 +1 0.43643753 +1 -0.8097 O 5.23582880 +1 2.37320529 +1 2.52155107 +1 -0.8130 C -3.09421115 +1 -1.57541531 +1 -0.49545806 +1 0.4516 C -3.97949990 +1 -2.71296671 +1 -0.78914967 +1 -0.1025 C -3.64157955 +1 -3.98233349 +1 -1.21508252 +1 -0.0387 H -2.59596866 +1 -4.26242717 +1 -1.38000269 +1 0.1087 C -4.67216996 +1 -4.90618279 +1 -1.43159753 +1 -0.0623 H -4.42614257 +1 -5.92049353 +1 -1.76879234 +1 0.1225 C -5.99410228 +1 -4.54560273 +1 -1.22260181 +1 -0.0674 H -6.79404577 +1 -5.27642652 +1 -1.39619605 +1 0.1265 C -6.32770378 +1 -3.25299436 +1 -0.78926710 +1 0.0349 H -7.38004204 +1 -2.98573456 +1 -0.62819550 +1 0.1247 C -5.32491853 +1 -2.33024519 +1 -0.56916124 +1 -0.5371 H 0.37989353 +1 1.79984379 +1 1.66872518 +1 0.2068 H -0.97904181 +1 -1.48331391 +1 -2.11264002 +1 0.2722 H -0.52029053 +1 -2.52960182 +1 0.03359735 +1 0.2699 H -1.53269897 +1 -0.68741408 +1 1.70944565 +1 0.2496 H -2.46463939 +1 0.74475520 +1 0.03437837 +1 0.3009 H -0.94404140 +1 2.17905761 +1 -1.17564917 +1 0.2564 H -0.64867183 +1 -0.49479275 +1 2.98385459 +1 0.3349 H 1.82812604 +1 2.31429834 +1 1.11172417 +1 0.3816 H 0.02676083 +1 -1.33113294 +1 -3.31677813 +1 0.3225 H -2.28558054 +1 2.21643601 +1 0.57607311 +1 0.3316 H -0.31552406 +1 2.32364866 +1 -2.60822062 +1 0.3288 H 0.84516371 +1 -3.16152661 +1 0.50907311 +1 0.3225