SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 21:13:21 2010 Empirical Formula: C18 H28 N4 O8 Tb = 59 atoms PM3 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Terbium complex, CCDC: CULSEH PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -305.89802 KCAL = -1279.87731 KJ TOTAL ENERGY = -5606.88341 EV ELECTRONIC ENERGY = -54331.04271 EV CORE-CORE REPULSION = 48724.15930 EV GRADIENT NORM = 0.24618 DIPOLE = 26.36682 DEBYE POINT GROUP: C2 NO. OF FILLED LEVELS = 86 CHARGE ON SYSTEM = -1 IONIZATION POTENTIAL = 6.758486 EV HOMO LUMO ENERGIES (EV) = -6.758 3.211 MOLECULAR WEIGHT = 587.366 COSMO AREA = 359.35 SQUARE ANGSTROMS COSMO VOLUME = 513.90 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 28 H 34 10.49412 H 51 O 29 9.60580 H 34 O 28 4.24209 SCF CALCULATIONS = 140 COMPUTATION TIME = 11.909 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Terbium complex, CCDC: CULSEH Tb 0.07780502 +1 0.15749924 +1 0.03416223 +1 3.0000 O 2.45016940 +1 -0.08471561 +1 0.33593478 +1 -0.8809 O -0.57868584 +1 2.45477937 +1 -0.22820635 +1 -0.8809 O 0.75339100 +1 0.46479113 +1 -2.25292469 +1 -0.8731 O 0.21462678 +1 0.82675336 +1 2.33969544 +1 -0.8733 N 0.03868191 +1 -1.89205358 +1 -1.57325526 +1 -0.3052 N -1.96197376 +1 -0.28300314 +1 1.59372349 +1 -0.3052 N 1.02482548 +1 -2.01737830 +1 1.13113279 +1 -0.2837 N -2.21072603 +1 0.72585296 +1 -1.09330649 +1 -0.2835 C 0.37285558 +1 -3.25127462 +1 -0.91541047 +1 -0.1020 C 1.50573630 +1 -3.04359572 +1 0.06929888 +1 -0.1072 C 0.13148565 +1 -2.87918734 +1 2.04114910 +1 -0.0907 C -0.76924087 +1 -2.10362736 +1 2.97837628 +1 -0.1549 C -2.05006592 +1 -1.65118603 +1 2.29944922 +1 -0.0691 C -3.34614401 +1 -0.18407170 +1 0.91108821 +1 -0.1021 C -3.32622835 +1 0.99076390 +1 -0.04580929 +1 -0.1074 C -2.88203296 +1 -0.28560209 +1 -2.03956387 +1 -0.0907 C -1.94113053 +1 -1.01433641 +1 -2.97471613 +1 -0.1548 C -1.27943243 +1 -2.20795129 +1 -2.30858109 +1 -0.0691 C 1.10950925 +1 -1.78927105 +1 -2.72038991 +1 -0.1545 C 1.15080853 +1 -0.31611537 +1 -3.20570824 +1 0.5036 C 2.31796485 +1 -1.74884977 +1 1.96870616 +1 -0.1546 C 3.20352170 +1 -0.79745560 +1 1.11331522 +1 0.5053 C -2.07578188 +1 0.76539001 +1 2.76028689 +1 -0.1546 C -0.64392879 +1 1.05941746 +1 3.28025318 +1 0.5036 C -2.16237998 +1 2.06525464 +1 -1.89937092 +1 -0.1546 C -1.39957606 +1 3.08665474 +1 -1.00699217 +1 0.5054 O -1.59718997 +1 4.29389135 +1 -1.02987215 +1 -0.4653 O 4.42601847 +1 -0.77789226 +1 1.15939121 +1 -0.4653 O 1.46995123 +1 0.01982588 +1 -4.33849449 +1 -0.4628 O -0.39353526 +1 1.41184651 +1 4.42521890 +1 -0.4626 H 0.87708043 +1 -2.50931451 +1 -3.52844655 +1 0.0659 H 2.09753307 +1 -2.05983257 +1 -2.28760308 +1 0.0920 H 0.64297739 +1 -4.01703458 +1 -1.67165596 +1 0.0742 H -0.53750079 +1 -3.63366187 +1 -0.39262683 +1 0.0632 H 2.40968387 +1 -2.64035477 +1 -0.45102942 +1 0.1258 H 1.81363632 +1 -4.00409896 +1 0.53151672 +1 0.0705 H 2.82415689 +1 -2.69609604 +1 2.23478896 +1 0.0597 H 2.02773023 +1 -1.24320859 +1 2.91099267 +1 0.1047 H 0.76643208 +1 -3.56931569 +1 2.63819700 +1 0.0661 H -0.49986354 +1 -3.53159721 +1 1.38920789 +1 0.0530 H -0.22687815 +1 -1.27259580 +1 3.48262571 +1 0.1438 H -1.05707894 +1 -2.78637819 +1 3.80539784 +1 0.0649 H -2.86470912 +1 -1.60623651 +1 3.05576434 +1 0.0639 H -2.36856017 +1 -2.39906877 +1 1.53882213 +1 0.0474 H -2.75870228 +1 0.39157771 +1 3.54730468 +1 0.0659 H -2.51021232 +1 1.69762163 +1 2.33693325 +1 0.0921 H -4.16292581 +1 -0.07380740 +1 1.65407928 +1 0.0741 H -3.54771369 +1 -1.13603631 +1 0.36218211 +1 0.0633 H -3.10083959 +1 1.93930143 +1 0.50225273 +1 0.1258 H -4.31727658 +1 1.13374520 +1 -0.52354997 +1 0.0706 H -3.17991015 +1 2.40081627 +1 -2.17561916 +1 0.0597 H -1.59674823 +1 1.89155070 +1 -2.83621026 +1 0.1047 H -3.66172836 +1 0.23037854 +1 -2.64105334 +1 0.0661 H -3.42522886 +1 -1.03697817 +1 -1.41527296 +1 0.0530 H -1.21146984 +1 -0.32238105 +1 -3.45187870 +1 0.1437 H -2.54702782 +1 -1.40220351 +1 -3.82045152 +1 0.0648 H -1.07678492 +1 -2.98579621 +1 -3.07770759 +1 0.0638 H -1.97166038 +1 -2.67037085 +1 -1.56943308 +1 0.0474