SUMMARY OF PM6 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.310L) Wed Dec 5 11:13:05 2012 No. of days left = 336 Empirical Formula: C12 H15 O15 Gd = 43 atoms PM6 SPARKLE CHARGE=0 GNORM=0.25 BFGS XYZ Gadolinium complex, CCDC: TUFLUB PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -671.39315 KCAL/MOL = -2809.10892 KJ/MOL TOTAL ENERGY = -6091.69312 EV ELECTRONIC ENERGY = -46909.16320 EV CORE-CORE REPULSION = 40817.47009 EV GRADIENT NORM = 0.22410 DIPOLE = 9.02817 DEBYE POINT GROUP: C3 NO. OF FILLED LEVELS = 78 IONIZATION POTENTIAL = 10.713943 EV HOMO LUMO ENERGIES (EV) = -10.714 -1.011 MOLECULAR WEIGHT = 556.492 COSMO AREA = 343.80 SQUARE ANGSTROMS COSMO VOLUME = 427.65 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 14 O 40 8.90510 O 37 H 39 8.82279 H 42 O 41 7.36448 SCF CALCULATIONS = 356 COMPUTATION TIME = 13.129 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=0 GNORM=0.25 BFGS XYZ Gadolinium complex, CCDC: TUFLUB Gd -0.34117062 +1 0.29083816 +1 0.00219622 +1 3.0000 O 1.80712320 +1 1.17246006 +1 -0.39747102 +1 -1.0657 O -0.22432387 +1 2.67196681 +1 -0.50887647 +1 -0.7845 O -0.99902095 +1 -0.89605212 +1 -1.92427112 +1 -1.0656 O -2.67783619 +1 0.51567819 +1 -0.65552918 +1 -0.7844 O -0.15089122 +1 -1.27457533 +1 1.75347312 +1 -1.0659 O -1.13270084 +1 1.02142100 +1 2.18925050 +1 -0.7847 O -1.93673643 +1 -1.64406551 +1 0.22133059 +1 -0.6053 O 0.25933889 +1 1.08750629 +1 -2.30926538 +1 -0.6053 O 1.27524265 +1 0.73128425 +1 1.88141631 +1 -0.6054 C 0.42349514 +1 3.19237094 +1 -1.43510212 +1 0.7309 C 0.99642581 +1 2.33545914 +1 -2.53537565 +1 -0.0459 H 2.08181678 +1 2.11054807 +1 -2.33284445 +1 0.2442 H 0.82539447 +1 2.72456263 +1 -3.55100599 +1 0.1684 C 0.17805672 +1 0.29636289 +1 -3.55004078 +1 -0.1398 H -0.18121648 +1 0.93679072 +1 -4.36846766 +1 0.1563 H 1.18428943 +1 -0.10011627 +1 -3.76370336 +1 0.1694 C -0.82533487 +1 -0.81880643 +1 -3.20746576 +1 0.7744 C -3.44199431 +1 -0.41195486 +1 -0.97749976 +1 0.7307 C -3.05167382 +1 -1.84347112 +1 -0.71111531 +1 -0.0460 H -2.61765284 +1 -2.31166403 +1 -1.63957154 +1 0.2440 H -3.84758687 +1 -2.45505132 +1 -0.25847735 +1 0.1685 C -1.74091608 +1 -2.83883845 +1 1.06178501 +1 -0.1397 H -2.70146607 +1 -3.12876699 +1 1.51178181 +1 0.1563 H -1.34004246 +1 -3.64084212 +1 0.42026785 +1 0.1695 C -0.72377221 +1 -2.37903136 +1 2.12096864 +1 0.7744 C -0.53241353 +1 0.88223603 +1 3.27038886 +1 0.7304 C 0.92196522 +1 0.48519842 +1 3.28383340 +1 -0.0463 H 1.02493159 +1 -0.62436038 +1 3.45207705 +1 0.2447 H 1.54939885 +1 1.07857318 +1 3.96678957 +1 0.1686 C 2.71844957 +1 0.99748382 +1 1.74544115 +1 -0.1395 H 3.01296513 +1 1.77980973 +1 2.46000951 +1 0.1563 H 3.25531990 +1 0.05409816 +1 1.93875011 +1 0.1694 C 2.87036458 +1 1.46270162 +1 0.28670649 +1 0.7745 O -1.13636972 +1 1.08164373 +1 4.43730566 +1 -0.4231 H 0.25988129 +1 5.00118571 +1 -0.69302346 +1 0.3680 O 3.84845364 +1 2.04268083 +1 -0.12357942 +1 -0.5471 O -4.61788898 +1 -0.18269031 +1 -1.55297500 +1 -0.4233 H -4.78014554 +1 0.79915139 +1 -1.74640613 +1 0.3680 O -0.53216031 +1 -2.97552220 +1 3.15473248 +1 -0.5468 O -1.37856616 +1 -1.49104044 +1 -4.04601305 +1 -0.5471 H -2.12382805 +1 1.29082675 +1 4.34239871 +1 0.3681 O 0.62777775 +1 4.50425027 +1 -1.49629425 +1 -0.4234