SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Fri Aug 9 11:03:55 2013 No. of days left = 115 Empirical Formula: N6 O18 La = 25 atoms PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 CHARGE=-3.0 COORDINATION NUMBER = 12 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -749.52911 KCAL/MOL = -3136.02981 KJ/MOL TOTAL ENERGY = -6439.37178 EV ELECTRONIC ENERGY = -40888.24758 EV CORE-CORE REPULSION = 34448.87580 EV GRADIENT NORM = 0.20547 DIPOLE = 0.01076 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 72 CHARGE ON SYSTEM = -3 IONIZATION POTENTIAL = 2.376498 EV HOMO LUMO ENERGIES (EV) = -2.376 9.370 MOLECULAR WEIGHT = 510.935 COSMO AREA = 305.15 SQUARE ANGSTROMS COSMO VOLUME = 354.16 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 24 O 25 8.73507 O 21 O 23 8.73049 O 20 O 22 8.72413 SCF CALCULATIONS = 113 COMPUTATION TIME = 4.513 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 CHARGE=-3.0 COORDINATION NUMBER = 12 La 0.00390601 +1 0.00647576 +1 0.00251298 +1 3.0000 O 2.68572585 +1 0.08893399 +1 0.07120868 +1 -0.7193 O 1.88427486 +1 1.92225909 +1 -0.00460729 +1 -0.7146 O 0.92817474 +1 -1.53009150 +1 2.00018272 +1 -0.7148 O 0.91763865 +1 0.41047651 +1 2.49357353 +1 -0.7193 O -1.93079607 +1 -0.50111625 +1 1.79284092 +1 -0.7148 O -2.67978929 +1 -0.02544672 +1 -0.00213192 +1 -0.7191 O 0.98120406 +1 0.36246372 +1 -2.47220180 +1 -0.7151 O -0.85819275 +1 -0.42808206 +1 -2.50172966 +1 -0.7189 O 0.95358059 +1 -2.30585047 +1 -0.97465661 +1 -0.7194 O -0.89568235 +1 -2.51157364 +1 -0.23511492 +1 -0.7143 O -0.93417132 +1 2.28214579 +1 -1.06863392 +1 -0.7148 O -1.01374547 +1 2.30948714 +1 0.93189963 +1 -0.7193 N 3.01519914 +1 1.32584741 +1 0.04330066 +1 0.9309 N 1.21697267 +1 -0.74149441 +1 2.96545720 +1 0.9311 N -3.04451134 +1 -0.35085349 +1 1.18123935 +1 0.9311 N 0.08038476 +1 -0.04569753 +1 -3.28402370 +1 0.9311 N 0.03660234 +1 -3.18206360 +1 -0.79916805 +1 0.9307 N -1.28653259 +1 3.02903326 +1 -0.09138688 +1 0.9312 O 4.12130263 +1 1.80932195 +1 0.06211550 +1 -0.4970 O 1.66528778 +1 -1.01469779 +1 4.05262118 +1 -0.4970 O -4.16433762 +1 -0.47975859 +1 1.61361993 +1 -0.4971 O 0.10899071 +1 -0.06882197 +1 -4.49076675 +1 -0.4971 O 0.04847363 +1 -4.35195201 +1 -1.09721617 +1 -0.4971 O -1.76346933 +1 4.13762322 +1 -0.12486398 +1 -0.4971