SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Tue Aug 13 15:35:04 2013 No. of days left = 111 Empirical Formula: C18 H31 N9 Tm = 59 atoms PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 CHARGE=3.0 COORDINATION NUMBER = 9 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 986.80450 KCAL/MOL = 4128.79003 KJ/MOL TOTAL ENERGY = -4309.05884 EV ELECTRONIC ENERGY = -39440.45397 EV CORE-CORE REPULSION = 35131.39512 EV GRADIENT NORM = 0.24119 DIPOLE = 4.07634 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 74 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 19.526358 EV HOMO LUMO ENERGIES (EV) = -19.526 -8.350 MOLECULAR WEIGHT = 542.437 COSMO AREA = 467.17 SQUARE ANGSTROMS COSMO VOLUME = 558.06 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 34 H 28 12.69050 H 42 H 18 10.65790 H 59 H 32 6.80063 SCF CALCULATIONS = 207 COMPUTATION TIME = 20.618 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 = 9 Tm -0.02794162 +1 -0.05728100 +1 0.01177446 +1 3.0000 N 2.48241965 +1 -0.11665615 +1 0.05571682 +1 -0.7883 N 1.16978437 +1 0.46753166 +1 -2.06948992 +1 -0.8276 N 1.08603163 +1 -2.10303721 +1 -0.77278760 +1 -0.8272 N -1.12828471 +1 1.77863558 +1 -1.07438461 +1 -0.6763 N 0.80698690 +1 2.00374755 +1 0.90353158 +1 -0.6924 N -1.85198783 +1 0.68115996 +1 1.37252227 +1 -0.6900 N -1.46433998 +1 -0.88567235 +1 -1.71449040 +1 -0.6903 N -1.23800167 +1 -1.96923977 +1 0.81301509 +1 -0.6760 N 0.72501434 +1 -0.58577732 +1 2.22367537 +1 -0.6926 C 3.02270211 +1 -0.78535655 +1 -1.23391136 +1 0.1315 C 4.52590842 +1 -0.85179685 +1 -1.26688609 +1 -0.5052 H 3.00565865 +1 0.80036691 +1 0.11966790 +1 0.3001 H 2.95928379 +1 -0.63520944 +1 0.84463258 +1 0.3000 H 0.74190981 +1 1.04251666 +1 -2.84238479 +1 0.3261 H 0.60887234 +1 -3.04274839 +1 -0.78157246 +1 0.3258 H 5.00412512 +1 0.14175705 +1 -1.22613155 +1 0.1912 H 4.91706927 +1 -1.32917450 +1 -2.18463353 +1 0.2062 H 4.95165472 +1 -1.43171722 +1 -0.43018466 +1 0.1912 C 2.37918192 +1 0.04872708 +1 -2.36760703 +1 0.3754 C 3.11614774 +1 0.28178438 +1 -3.61755931 +1 -0.5317 H 2.53131279 +1 0.80116458 +1 -4.40059363 +1 0.2038 H 3.47890660 +1 -0.65324046 +1 -4.09054494 +1 0.2157 H 4.02375840 +1 0.90635020 +1 -3.46841187 +1 0.2240 C 2.30758789 +1 -2.15754115 +1 -1.25398981 +1 0.3752 C 2.99826947 +1 -3.33960956 +1 -1.78835880 +1 -0.5317 H 2.36661417 +1 -4.24628158 +1 -1.85040346 +1 0.2036 H 3.87539474 +1 -3.63658927 +1 -1.17313081 +1 0.2241 H 3.39688926 +1 -3.18642308 +1 -2.81163271 +1 0.2157 C -1.67731212 +1 2.66926409 +1 -1.59292146 +1 0.4398 C -2.34337728 +1 3.75442929 +1 -2.22979957 +1 -0.4763 H -2.47812897 +1 3.60564845 +1 -3.32977917 +1 0.2394 H -1.80169835 +1 4.72670780 +1 -2.12722189 +1 0.2377 H -3.36939807 +1 3.94008234 +1 -1.82851347 +1 0.2362 C 1.16795905 +1 3.02976000 +1 1.33010430 +1 0.4521 C 1.61646751 +1 4.27832007 +1 1.84506242 +1 -0.4767 H 2.30963554 +1 4.81810424 +1 1.15234948 +1 0.2414 H 2.17325365 +1 4.18571032 +1 2.81029973 +1 0.2396 H 0.78502230 +1 4.99582758 +1 2.05131811 +1 0.2366 C -2.75158136 +1 1.03421903 +1 2.02816255 +1 0.4494 C -3.84958757 +1 1.46366330 +1 2.82615057 +1 -0.4738 H -4.38325861 +1 2.34926715 +1 2.40187944 +1 0.2377 H -3.55246237 +1 1.76201401 +1 3.86170036 +1 0.2383 H -4.63423172 +1 0.67779958 +1 2.95480588 +1 0.2385 C -2.14313883 +1 -1.29856941 +1 -2.57052981 +1 0.4514 C -2.97112248 +1 -1.80191086 +1 -3.61339843 +1 -0.4748 H -2.91920460 +1 -2.91325312 +1 -3.72062494 +1 0.2378 H -2.70834301 +1 -1.39491864 +1 -4.62081740 +1 0.2383 H -4.05409868 +1 -1.56601968 +1 -3.46846334 +1 0.2378 C -1.83999190 +1 -2.89261565 +1 1.19839740 +1 0.4395 C -2.57203841 +1 -4.02203580 +1 1.66246264 +1 -0.4762 H -2.32095331 +1 -4.31151391 +1 2.71201883 +1 0.2367 H -2.39718415 +1 -4.94296277 +1 1.05275920 +1 0.2396 H -3.67843773 +1 -3.86512735 +1 1.65232325 +1 0.2370 C 1.04506885 +1 -0.85364467 +1 3.31485554 +1 0.4522 C 1.44358701 +1 -1.18115242 +1 4.64117367 +1 -0.4762 H 1.63472931 +1 -0.28399004 +1 5.28025271 +1 0.2388 H 2.38541454 +1 -1.78347649 +1 4.68393296 +1 0.2417 H 0.68262692 +1 -1.78337158 +1 5.19517666 +1 0.2367