SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Tue Aug 20 12:25:03 2013 No. of days left = 360 Empirical Formula: C16 H34 N8 O5 Yb = 64 atoms RM1 SPARKLE PRECISE NOINTERXYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 MMOK CHARGE=3.0 NUMERO DE COORDENAÇÃO = 9 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 284.78981 KCAL/MOL = 1191.56058 KJ/MOL TOTAL ENERGY = -5773.65173 EV ELECTRONIC ENERGY = -55613.87071 EV CORE-CORE REPULSION = 49840.21897 EV GRADIENT NORM = 0.22634 DIPOLE = 1.89247 DEBYE POINT GROUP: C2 NO. OF FILLED LEVELS = 84 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 19.787513 EV HOMO LUMO ENERGIES (EV) = -19.788 -7.860 MOLECULAR WEIGHT = 591.535 COSMO AREA = 371.64 SQUARE ANGSTROMS COSMO VOLUME = 516.75 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 57 H 62 10.70866 H 63 H 59 10.70322 H 21 H 12 6.42013 SCF CALCULATIONS = 240 WALL-CLOCK TIME = 10.602 SECONDS COMPUTATION TIME = 40.478 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 SPARKLE PRECISE NOINTERXYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 MMOK CHARGE=3.0 NUMERO DE COORDENAÇÃO = 9 Yb 0.39062366 +1 0.01355033 +1 -0.00593276 +1 3.0000 O 2.73714682 +1 -0.01674557 +1 0.04311171 +1 -0.5884 O 1.09676093 +1 -1.52917290 +1 -1.62477738 +1 -0.7181 O 1.07550401 +1 -1.65074950 +1 1.49645715 +1 -0.7251 O 1.08540006 +1 1.53369395 +1 1.63911183 +1 -0.7178 O 1.18638816 +1 1.65406520 +1 -1.47958272 +1 -0.7251 N -1.09773827 +1 -0.28371260 +1 -2.07188927 +1 -0.4813 N -1.17397064 +1 -1.99501354 +1 0.28979414 +1 -0.4804 N -1.16420115 +1 0.36079706 +1 2.00250178 +1 -0.4813 N -1.09464016 +1 2.07251635 +1 -0.35913895 +1 -0.4804 H 3.34307961 +1 0.56832261 +1 -0.42327664 +1 0.2931 H 3.31070395 +1 -0.61303251 +1 0.53562106 +1 0.2932 C -2.29114908 +1 -1.20892058 +1 -1.79764193 +1 -0.0770 H -2.83759575 +1 -1.53055819 +1 -2.71987868 +1 0.1338 H -3.07767549 +1 -0.66030798 +1 -1.21761713 +1 0.1063 C -1.82022912 +1 -2.44709819 +1 -1.02830215 +1 -0.0568 H -2.67997485 +1 -3.14822360 +1 -0.88105332 +1 0.1297 H -1.09984077 +1 -3.04496816 +1 -1.63484065 +1 0.1134 C -2.35070745 +1 -1.68675636 +1 1.22550195 +1 -0.0775 H -2.92452506 +1 -2.59172583 +1 1.54824805 +1 0.1339 H -3.12198200 +1 -1.07728874 +1 0.68719919 +1 0.1069 C -1.84389512 +1 -0.93703340 +1 2.46127609 +1 -0.0577 H -2.69051979 +1 -0.76590353 +1 3.17263727 +1 0.1303 H -1.13331133 +1 -1.56602988 +1 3.04756610 +1 0.1124 C -2.31512996 +1 1.32500423 +1 1.68429762 +1 -0.0770 H -2.88480943 +1 1.66523861 +1 2.58556216 +1 0.1338 H -3.09703420 +1 0.80224011 +1 1.07493214 +1 0.1063 C -1.77498878 +1 2.54639764 +1 0.93391007 +1 -0.0568 H -2.60486579 +1 3.27540257 +1 0.75448740 +1 0.1297 H -1.05861909 +1 3.12037997 +1 1.56774219 +1 0.1134 C -2.24443462 +1 1.80264458 +1 -1.33917188 +1 -0.0775 H -2.77549923 +1 2.72581371 +1 -1.68283344 +1 0.1339 H -3.05533403 +1 1.21924715 +1 -0.83113558 +1 0.1069 C -1.71574334 +1 1.03585580 +1 -2.55519908 +1 -0.0577 H -2.53958718 +1 0.89273470 +1 -3.29872572 +1 0.1303 H -0.96245870 +1 1.64059759 +1 -3.11312251 +1 0.1124 C -0.39635113 +1 -0.86721371 +1 -3.31776646 +1 -0.1062 H 0.02989876 +1 -0.06088498 +1 -3.96767691 +1 0.1496 H -1.08023139 +1 -1.42535010 +1 -4.00225521 +1 0.1437 C 0.76371693 +1 -1.72535817 +1 -2.83526730 +1 0.4469 N 1.40276699 +1 -2.59366631 +1 -3.62068892 +1 -0.3519 C -0.51251750 +1 -3.26954363 +1 0.85756552 +1 -0.1049 H -0.12446689 +1 -3.93139386 +1 0.04119664 +1 0.1508 H -1.21469385 +1 -3.92920756 +1 1.42304925 +1 0.1436 C 0.68131747 +1 -2.84290679 +1 1.69882970 +1 0.4488 N 1.28968208 +1 -3.65729155 +1 2.56216234 +1 -0.3509 C -0.49084964 +1 0.92087877 +1 3.27430004 +1 -0.1061 H -0.11495396 +1 0.10069234 +1 3.93777802 +1 0.1496 H -1.18133126 +1 1.50049614 +1 3.93381968 +1 0.1437 C 0.71353675 +1 1.74101860 +1 2.83634219 +1 0.4467 N 1.35015116 +1 2.58881470 +1 3.64577455 +1 -0.3519 C -0.37067561 +1 3.32443518 +1 -0.90034456 +1 -0.1048 H 0.00743651 +1 3.97348938 +1 -0.06927241 +1 0.1507 H -1.02861007 +1 4.00649134 +1 -1.49175960 +1 0.1436 C 0.83961366 +1 2.85844721 +1 -1.69589769 +1 0.4488 N 1.50693170 +1 3.65180113 +1 -2.53490232 +1 -0.3509 H 1.14669115 +1 -2.74480591 +1 -4.58854032 +1 0.2828 H 2.20433240 +1 -3.11901143 +1 -3.28516372 +1 0.2863 H 0.98716982 +1 -4.61113183 +1 2.71834353 +1 0.2837 H 2.11088392 +1 -3.36173637 +1 3.08122505 +1 0.2859 H 2.17974610 +1 3.08864351 +1 3.34080004 +1 0.2862 H 1.06295008 +1 2.74845298 +1 4.60343892 +1 0.2828 H 1.24203715 +1 4.61491658 +1 -2.70200336 +1 0.2837 H 2.33700695 +1 3.32892722 +1 -3.02262373 +1 0.2859