SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 17:18:15 2010 Empirical Formula: C29 H38 N5 O4 La S3 = 80 atoms PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Lanthanum complex, CCDC: XERCAY PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 28.51709 KCAL = 119.31552 KJ TOTAL ENERGY = -6601.52687 EV ELECTRONIC ENERGY = -76989.44268 EV CORE-CORE REPULSION = 70387.91580 EV GRADIENT NORM = 0.24905 DIPOLE = 6.90488 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 112 IONIZATION POTENTIAL = 8.513636 EV HOMO LUMO ENERGIES (EV) = -8.514 -0.499 MOLECULAR WEIGHT = 755.736 COSMO AREA = 548.17 SQUARE ANGSTROMS COSMO VOLUME = 793.89 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 66 H 45 16.63360 S 12 S 11 9.69771 H 54 S 13 9.10816 SCF CALCULATIONS = 226 COMPUTATION TIME = 39.527 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Lanthanum complex, CCDC: XERCAY La 0.13968963 +1 0.03347855 +1 0.04053568 +1 3.0000 N 2.62544772 +1 -0.04051618 +1 0.02502269 +1 -0.8757 N 0.41656912 +1 2.50478118 +1 0.00167472 +1 -0.8773 O 0.84557645 +1 -2.24836502 +1 -1.01944533 +1 -0.4187 N -1.74386500 +1 -1.60003189 +1 0.04385952 +1 -0.8631 O -1.77891313 +1 1.01059939 +1 -1.44557634 +1 -0.4197 O -2.00153319 +1 1.03941995 +1 1.15288355 +1 -0.4199 O 0.81336500 +1 -1.96854219 +1 1.58151356 +1 -0.4218 N 0.52844964 +1 0.02148254 +1 -2.61959274 +1 -0.2987 N 0.25521398 +1 0.49763954 +1 2.68734510 +1 -0.2969 S 0.61369581 +1 5.23591167 +1 0.02845991 +1 -0.2071 S -3.80983577 +1 -3.39854867 +1 0.05010873 +1 -0.2121 S 5.35584979 +1 -0.21492822 +1 -0.09494889 +1 -0.2091 C 3.23512826 +1 0.94627803 +1 -4.71533356 +1 -0.0795 C 3.79456374 +1 0.89251551 +1 -5.98713263 +1 -0.0938 C 2.98785169 +1 1.02089284 +1 -7.11295235 +1 -0.0846 C 1.61675769 +1 1.20376105 +1 -6.96599602 +1 -0.0987 C 1.05446880 +1 1.25752272 +1 -5.69642624 +1 -0.1049 C 1.85699786 +1 1.12546779 +1 -4.56153357 +1 -0.1249 C 1.28846833 +1 1.26315526 +1 -3.18151523 +1 -0.0405 C -0.81284401 +1 -0.00965104 +1 -3.39481585 +1 -0.1329 C -1.72650303 +1 1.10448907 +1 -2.88836644 +1 0.0670 C -2.87116421 +1 1.82327280 +1 -0.94940144 +1 0.0635 C -3.23258162 +1 1.33323761 +1 0.45695442 +1 0.0634 C -2.18096880 +1 1.16342863 +1 2.58121412 +1 0.0669 C -0.81362747 +1 1.51242175 +1 3.16167306 +1 -0.1180 C 1.60905475 +1 1.07613473 +1 3.18852739 +1 -0.0385 C 1.70768043 +1 1.37390771 +1 4.65397468 +1 -0.1231 C 1.36154042 +1 2.63702544 +1 5.14123974 +1 -0.0868 C 1.51645215 +1 2.93378596 +1 6.49057646 +1 -0.0965 C 2.02663831 +1 1.97776065 +1 7.36266551 +1 -0.0831 C 2.39442920 +1 0.72641207 +1 6.87993454 +1 -0.0995 C 2.24191368 +1 0.42644380 +1 5.53105711 +1 -0.0933 C -0.02468998 +1 -0.77883880 +1 3.51106501 +1 -0.1289 C 0.81825198 +1 -1.95618184 +1 3.02686638 +1 0.0771 C 1.49718254 +1 -3.15957300 +1 1.11172316 +1 0.0630 C 0.97501955 +1 -3.48971434 +1 -0.29004908 +1 0.0621 C 0.90065444 +1 -2.49809189 +1 -2.44060011 +1 0.0707 C 1.33321775 +1 -1.19879817 +1 -3.11381372 +1 -0.1110 C 0.51946189 +1 3.70755112 +1 0.01024356 +1 0.0871 C -2.65389149 +1 -2.39175530 +1 0.04641666 +1 0.0779 C 3.82987606 +1 -0.10260622 +1 -0.02327607 +1 0.0877 H 3.88221842 +1 0.85939116 +1 -3.83151617 +1 0.1279 H 4.87584065 +1 0.75556662 +1 -6.09919240 +1 0.1141 H 3.43172992 +1 0.98353324 +1 -8.11349606 +1 0.1090 H 0.97954029 +1 1.31217027 +1 -7.84999516 +1 0.1085 H -0.02982880 +1 1.39883699 +1 -5.57885116 +1 0.1052 H 2.13128497 +1 1.51800287 +1 -2.50315575 +1 0.1069 H 0.57007778 +1 2.11545565 +1 -3.14799222 +1 0.0910 H -1.27460709 +1 -1.01039890 +1 -3.26291534 +1 0.0943 H -0.65402850 +1 0.12845643 +1 -4.49009775 +1 0.1011 H -1.30971400 +1 2.10449256 +1 -3.14261202 +1 0.0734 H -2.73998586 +1 1.00802207 +1 -3.32191307 +1 0.0716 H -3.75506726 +1 1.73908932 +1 -1.61120303 +1 0.0676 H -2.52166557 +1 2.87332293 +1 -0.95362872 +1 0.0802 H -3.80940257 +1 2.11180964 +1 0.99414097 +1 0.0685 H -3.82455406 +1 0.39868814 +1 0.44117400 +1 0.0828 H -2.54701364 +1 0.18183342 +1 2.95129682 +1 0.0677 H -2.92699043 +1 1.94486862 +1 2.82282271 +1 0.0751 H -0.49130555 +1 2.52348136 +1 2.82889670 +1 0.1106 H -0.86868550 +1 1.54483996 +1 4.27058822 +1 0.0939 H 1.80976932 +1 2.01134333 +1 2.62196019 +1 0.1059 H 2.40526903 +1 0.35248882 +1 2.91242041 +1 0.0938 H 0.98698519 +1 3.40777137 +1 4.45499500 +1 0.1194 H 1.24529239 +1 3.92749364 +1 6.86354626 +1 0.1120 H 2.15011494 +1 2.21418579 +1 8.42493554 +1 0.1091 H 2.81535672 +1 -0.02178342 +1 7.56013203 +1 0.1095 H 2.56774105 +1 -0.55127124 +1 5.15349000 +1 0.1076 H -1.11569496 +1 -0.99505139 +1 3.41958072 +1 0.0914 H 0.17197161 +1 -0.61201462 +1 4.59233775 +1 0.1001 H 1.87165695 +1 -1.88252203 +1 3.36624380 +1 0.0655 H 0.39494340 +1 -2.90501345 +1 3.41078035 +1 0.0678 H 1.31493982 +1 -4.02071752 +1 1.78342608 +1 0.0684 H 2.57914957 +1 -2.92697834 +1 1.11652430 +1 0.0820 H 1.67949177 +1 -4.17331737 +1 -0.80371270 +1 0.0691 H -0.02653675 +1 -3.95974696 +1 -0.26945235 +1 0.0820 H -0.10419393 +1 -2.84081292 +1 -2.75546298 +1 0.0660 H 1.62808017 +1 -3.30332079 +1 -2.66639294 +1 0.0712 H 2.40404124 +1 -0.98880150 +1 -2.89692428 +1 0.1098 H 1.24743281 +1 -1.31081350 +1 -4.21541458 +1 0.0921