SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 22:11:48 2010 Empirical Formula: C16 H26 N4 O9 Ho = 56 atoms PM6 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Holmium complex, CCDC: GODKOZ PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -518.12715 KCAL = -2167.84400 KJ TOTAL ENERGY = -5706.00190 EV ELECTRONIC ENERGY = -53820.50630 EV CORE-CORE REPULSION = 48114.50440 EV GRADIENT NORM = 0.24153 DIPOLE = 20.39000 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 84 CHARGE ON SYSTEM = -1 IONIZATION POTENTIAL = 7.445246 EV HOMO LUMO ENERGIES (EV) = -7.445 3.273 MOLECULAR WEIGHT = 583.333 COSMO AREA = 339.59 SQUARE ANGSTROMS COSMO VOLUME = 482.21 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 16 O 14 9.11373 O 14 O 12 9.01897 H 55 H 50 6.50390 SCF CALCULATIONS = 191 COMPUTATION TIME = 14.829 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Holmium complex, CCDC: GODKOZ Ho 0.10494683 +1 0.04614959 +1 -0.02257003 +1 3.0000 O 2.48830357 +1 -0.14876176 +1 -0.13680530 +1 -0.9935 O 0.41924654 +1 2.41258186 +1 -0.22670764 +1 -0.9971 O 0.14722991 +1 -1.90793018 +1 1.38206841 +1 -1.0006 O -1.84736100 +1 0.60334723 +1 1.26604820 +1 -1.0110 O 0.21820806 +1 0.24956787 +1 2.36320812 +1 -0.8189 N 1.04366842 +1 -1.88631786 +1 -1.44149744 +1 -0.4455 N -1.86771558 +1 1.07835068 +1 -1.31700799 +1 -0.4404 N -1.71915652 +1 -1.72567413 +1 -0.46175453 +1 -0.4380 N 0.89342746 +1 0.91855838 +1 -2.31070659 +1 -0.4452 O 1.07763816 +1 4.31958016 +1 -1.23429290 +1 -0.6149 O -3.86707987 +1 1.52441914 +1 1.63091935 +1 -0.6047 O -0.58857459 +1 -3.88128808 +1 2.17907319 +1 -0.6013 O 4.45372387 +1 -1.11030064 +1 -0.68765489 +1 -0.6116 C -2.67162315 +1 2.01289883 +1 -0.41469310 +1 -0.3463 H -3.63744906 +1 2.31787809 +1 -0.84489808 +1 0.1510 H -2.06524008 +1 2.94087939 +1 -0.23909239 +1 0.2121 C -2.86057643 +1 1.35319652 +1 0.97279196 +1 0.7921 C -2.81564183 +1 0.02996025 +1 -1.88826326 +1 -0.1579 H -3.79665437 +1 0.47085979 +1 -2.16806830 +1 0.1360 H -2.37240300 +1 -0.37904974 +1 -2.82261735 +1 0.1294 C -3.04837733 +1 -1.10258670 +1 -0.88117175 +1 -0.1594 H -3.54904795 +1 -0.70388143 +1 0.03762375 +1 0.1882 H -3.74893561 +1 -1.84899938 +1 -1.30522444 +1 0.1243 C -0.71845161 +1 -2.85123695 +1 1.54884564 +1 0.7866 C -2.03400973 +1 -2.52733229 +1 0.79815180 +1 -0.3499 H -2.63733692 +1 -1.88613049 +1 1.48886475 +1 0.2010 H -2.61217360 +1 -3.44409668 +1 0.60275462 +1 0.1515 C -1.32470925 +1 -2.70828639 +1 -1.55940882 +1 -0.1586 H -1.95950944 +1 -3.61996452 +1 -1.54456083 +1 0.1353 H -1.48726188 +1 -2.22298559 +1 -2.54679742 +1 0.1302 C 0.14611755 +1 -3.11999044 +1 -1.41387198 +1 -0.1598 H 0.30767728 +1 -3.64437953 +1 -0.43832411 +1 0.1871 H 0.41410425 +1 -3.85560307 +1 -2.19787243 +1 0.1255 C 2.39623309 +1 -2.35338667 +1 -0.90794368 +1 -0.3600 H 2.94083826 +1 -3.00921765 +1 -1.60299937 +1 0.1500 H 2.23563976 +1 -2.91986657 +1 0.04111849 +1 0.1991 C 3.24799258 +1 -1.10411376 +1 -0.53618566 +1 0.8013 C 1.21960766 +1 -1.50122614 +1 -2.90812696 +1 -0.1552 H 0.23103525 +1 -1.56170999 +1 -3.41308134 +1 0.1268 H 1.89337285 +1 -2.20784487 +1 -3.43866396 +1 0.1359 C 1.78709292 +1 -0.08084626 +1 -3.03957158 +1 -0.1596 H 2.80862590 +1 -0.02872189 +1 -2.58290612 +1 0.1918 H 1.92352457 +1 0.17510613 +1 -4.10864156 +1 0.1241 C 1.04136471 +1 3.11082373 +1 -1.10941046 +1 0.8011 C 1.73849116 +1 2.18075193 +1 -2.14295189 +1 -0.3578 H 2.72507267 +1 1.89491985 +1 -1.69842298 +1 0.2064 H 1.93375446 +1 2.70947411 +1 -3.08681692 +1 0.1493 C -0.26523748 +1 1.24305775 +1 -3.24861593 +1 -0.1550 H 0.05783934 +1 1.89665221 +1 -4.08747997 +1 0.1365 H -0.63078900 +1 0.29695899 +1 -3.70322357 +1 0.1262 C -1.40847912 +1 1.93633776 +1 -2.49386267 +1 -0.1590 H -1.06461050 +1 2.92357717 +1 -2.09127685 +1 0.1932 H -2.23542551 +1 2.17078911 +1 -3.19276480 +1 0.1231 H 0.39610885 +1 -0.64293689 +1 2.74039920 +1 0.3901 H -0.68141259 +1 0.53403517 +1 2.66864115 +1 0.3961