SUMMARY OF AM1 CALCULATION MOPAC2009 (Version: 9.189L) Tue Oct 13 20:21:50 2009 Empirical Formula: C8 H26 O9 Ce = 44 atoms AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Cerium complex, CCDC: GINNUM PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 24.99364 KCAL = 104.57338 KJ TOTAL ENERGY = -4288.88323 EV ELECTRONIC ENERGY = -28914.06838 EV CORE-CORE REPULSION = 24625.18514 EV GRADIENT NORM = 0.23712 DIPOLE = 4.73468 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 56 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 21.007363 EV HOMO LUMO ENERGIES (EV) = -21.007 -8.150 MOLECULAR WEIGHT = 406.404 COSMO AREA = 283.95 SQUARE ANGSTROMS COSMO VOLUME = 373.04 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 38 H 32 9.17024 H 32 H 23 6.80302 H 28 H 42 2.57860 SCF CALCULATIONS = 411 COMPUTATION TIME = 10.503 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Cerium complex, CCDC: GINNUM Ce 0.01218489 +1 0.03221675 +1 -0.08028548 +1 3.0000 O 2.46417664 +1 0.43014056 +1 0.64457444 +1 -0.6145 O 0.93465368 +1 2.44945029 +1 -0.01661439 +1 -0.6107 O 0.10369901 +1 -2.07049233 +1 1.42143855 +1 -0.6205 O -1.91098275 +1 0.55391517 +1 1.57735386 +1 -0.6146 O 0.50891112 +1 1.22795230 +1 2.16209651 +1 -0.6041 O 0.33742414 +1 0.81706898 +1 -2.52734927 +1 -0.5328 O -1.50462393 +1 -1.94201431 +1 -0.79905128 +1 -0.5288 O -2.07537585 +1 0.54196785 +1 -1.52170200 +1 -0.5344 O 0.89197809 +1 -1.64449847 +1 -1.84216662 +1 -0.5336 C -2.89880357 +1 -1.60809244 +1 -0.89752818 +1 -0.0422 C -3.07522510 +1 -0.44465614 +1 -1.86470908 +1 -0.0395 C -1.92463695 +1 1.58315764 +1 -2.50138908 +1 -0.0410 C -0.73184978 +1 1.26299414 +1 -3.39274069 +1 -0.0386 C 1.43754193 +1 0.21532132 +1 -3.23121226 +1 -0.0417 C 1.29185174 +1 -1.30049775 +1 -3.18798549 +1 -0.0358 C 0.43428210 +1 -2.99833998 +1 -1.69514321 +1 -0.0372 C -1.08953402 +1 -3.00695600 +1 -1.68493654 +1 -0.0419 H -3.20135529 +1 -1.33494549 +1 0.15060976 +1 0.1256 H -3.50880667 +1 -2.48762547 +1 -1.24159580 +1 0.1849 H -4.09282759 +1 0.01752197 +1 -1.74624174 +1 0.1684 H -2.91635398 +1 -0.76301703 +1 -2.92901682 +1 0.1328 H -1.77491408 +1 2.52510281 +1 -1.90761383 +1 0.1299 H -2.85028686 +1 1.69421005 +1 -3.13044479 +1 0.1840 H -0.96992513 +1 0.44266147 +1 -4.12076068 +1 0.1320 H -0.39080955 +1 2.18198437 +1 -3.94257691 +1 0.1678 H 2.35807296 +1 0.57195922 +1 -2.69509392 +1 0.1284 H 1.48252374 +1 0.56280663 +1 -4.29988486 +1 0.1835 H 0.50301706 +1 -1.65951966 +1 -3.90082703 +1 0.1322 H 2.27367103 +1 -1.80014227 +1 -3.41060578 +1 0.1692 H 0.86587203 +1 -3.34622064 +1 -0.71682357 +1 0.1263 H 0.81656468 +1 -3.65713204 +1 -2.52207119 +1 0.1853 H -1.51109671 +1 -2.81356369 +1 -2.70658615 +1 0.1332 H -1.47957505 +1 -3.98097927 +1 -1.28298153 +1 0.1657 H -0.10011498 +1 1.69505036 +1 2.75650812 +1 0.3030 H 3.21653885 +1 -0.14973285 +1 0.85455636 +1 0.3142 H 1.21846712 +1 3.03290504 +1 -0.74012474 +1 0.3087 H -2.74292008 +1 1.02691316 +1 1.40499474 +1 0.3096 H -0.46692202 +1 -2.83736003 +1 1.24348193 +1 0.3046 H 2.84785230 +1 1.32149706 +1 0.67319923 +1 0.2994 H 1.36165883 +1 1.26248808 +1 2.62455356 +1 0.3012 H -2.00039811 +1 0.27276861 +1 2.50284787 +1 0.3059 H 0.59634198 +1 -2.33323625 +1 2.21736566 +1 0.3144 H 1.00648545 +1 3.00770363 +1 0.77441407 +1 0.3017