SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 20:08:51 2010 Empirical Formula: C27 H30 N18 Eu B3 = 79 atoms PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: EGOBEH PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 254.03064 KCAL = 1062.86420 KJ TOTAL ENERGY = -6908.87844 EV ELECTRONIC ENERGY = -92953.03073 EV CORE-CORE REPULSION = 86044.15229 EV GRADIENT NORM = 0.20476 DIPOLE = 0.00307 DEBYE POINT GROUP: C3h NO. OF FILLED LEVELS = 120 IONIZATION POTENTIAL = 9.425477 EV HOMO LUMO ENERGIES (EV) = -9.425 -0.071 MOLECULAR WEIGHT = 791.049 COSMO AREA = 496.76 SQUARE ANGSTROMS COSMO VOLUME = 758.99 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 58 H 41 11.19779 H 32 H 20 10.94795 H 50 H 78 9.97211 SCF CALCULATIONS = 171 COMPUTATION TIME = 36.089 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: EGOBEH Eu -0.00270312 +1 -0.00398782 +1 -0.00395768 +1 3.0000 N 2.51821992 +1 -0.01664556 +1 -0.05773325 +1 -0.6133 N 0.41914336 +1 2.48146711 +1 -0.05771664 +1 -0.6133 N 0.34511129 +1 -1.84194797 +1 1.68714752 +1 -0.6134 N -1.75129296 +1 0.65774826 +1 1.68827022 +1 -0.6133 N 0.27413420 +1 -1.90110942 +1 -1.64199669 +1 -0.6134 N -1.82332628 +1 0.59739957 +1 -1.64169459 +1 -0.6133 N 1.00488455 +1 0.84116213 +1 2.19789354 +1 -0.5605 N 0.95449339 +1 0.80044832 +1 -2.24330758 +1 -0.5604 N -1.96722905 +1 -1.65219524 +1 0.03296943 +1 -0.5605 N 3.36238918 +1 1.05799879 +1 0.28596702 +1 0.4161 C -3.61471910 +1 -3.03324206 +1 0.85248619 +1 -0.1958 C -3.67958061 +1 -3.08855327 +1 -0.54750488 +1 -0.2552 C -2.67138157 +1 -2.24348127 +1 -1.01742309 +1 -0.0222 N 1.62284594 +1 3.12804745 +1 0.28627520 +1 0.4163 C -0.02736763 +1 -3.18944751 +1 3.49115768 +1 -0.1887 C 1.29111995 +1 -3.42053391 +1 3.05254363 +1 -0.2464 C 1.49509680 +1 -2.58983209 +1 1.95175434 +1 -0.0192 B -2.11459615 +1 -1.77609476 +1 2.63132134 +1 -0.4121 H -4.23132651 +1 -3.54984622 +1 1.58983355 +1 0.1509 H -4.37430327 +1 -3.67134979 +1 -1.14573123 +1 0.1393 H -2.45793111 +1 -2.06541952 +1 -2.06911250 +1 0.1365 H -0.55588071 +1 -3.65591874 +1 4.32489076 +1 0.1521 H 2.00611629 +1 -4.10962941 +1 3.49422051 +1 0.1409 H 2.40289251 +1 -2.46939272 +1 1.35494092 +1 0.1443 H -2.72025092 +1 -2.28449411 +1 3.47755448 +1 0.0436 N -0.57550981 +1 -2.24944367 +1 2.67294050 +1 0.4163 C 1.23411266 +1 1.03617429 +1 -4.51473206 +1 -0.1959 C 2.19482886 +1 1.84362053 +1 -3.88831342 +1 -0.2552 C 2.00278698 +1 1.68172604 +1 -2.51420318 +1 -0.0223 H 2.59368921 +1 2.17814531 +1 -1.74753782 +1 0.1366 H 2.93856323 +1 2.46872203 +1 -4.37452817 +1 0.1393 H 1.05324274 +1 0.88455455 +1 -5.58009741 +1 0.1509 B -0.69465569 +1 -0.58440987 +1 -3.70943779 +1 -0.4121 N -2.31205809 +1 -0.17815037 +1 2.67421132 +1 0.4163 N -0.18869677 +1 -1.92452720 +1 -2.97262807 +1 0.4163 C 2.37120568 +1 1.98964271 +1 3.64948122 +1 -0.1958 C 1.47654091 +1 1.23620816 +1 4.42354932 +1 -0.2552 C 0.66142514 +1 0.55100449 +1 3.51951265 +1 -0.0222 H -0.14163480 +1 -0.12501707 +1 3.80462014 +1 0.1365 H 1.42780262 +1 1.19434508 +1 5.50803812 +1 0.1393 H 3.16778512 +1 2.65956184 +1 3.97733789 +1 0.1509 B 2.80011084 +1 2.35137559 +1 1.06466484 +1 -0.4119 N -1.92694719 +1 0.14543960 +1 -2.97221328 +1 0.4164 N -2.59915736 +1 -2.18152604 +1 1.16887884 +1 0.4037 C -3.14324042 +1 0.52462704 +1 3.49206849 +1 -0.1887 C -3.14189573 +1 1.86326361 +1 3.05370002 +1 -0.2464 C -2.28820997 +1 1.92003217 +1 1.95303766 +1 -0.0192 H -2.01181184 +1 2.79316920 +1 1.35641276 +1 0.1443 H -3.69661599 +1 2.68688388 +1 3.49541952 +1 0.1409 H -3.69483962 +1 0.08491680 +1 4.32532152 +1 0.1521 N 2.07306170 +1 1.73984733 +1 2.34352692 +1 0.4037 C -3.08930941 +1 0.56919272 +1 -3.54042535 +1 -0.1888 C -3.78790185 +1 1.31969832 +1 -2.57451066 +1 -0.2464 C -2.99679080 +1 1.32443270 +1 -1.42667287 +1 -0.0192 H -3.21319425 +1 1.78368750 +1 -0.45868506 +1 0.1443 H -4.75690264 +1 1.79447463 +1 -2.70372096 +1 0.1409 H -3.38375260 +1 0.34504256 +1 -4.56758745 +1 0.1521 H -0.95325944 +1 -0.80149358 +1 -4.81729841 +1 0.0436 N 0.51710822 +1 0.43311634 +1 -3.52528046 +1 0.4039 C 1.54474009 +1 4.46438578 +1 0.03774954 +1 -0.1887 C 0.26462363 +1 4.72684344 +1 -0.48820549 +1 -0.2464 C -0.40349109 +1 3.50432780 +1 -0.53606181 +1 -0.0192 H -1.41090640 +1 3.29895664 +1 -0.90702852 +1 0.1443 H -0.11868261 +1 5.69485527 +1 -0.79977912 +1 0.1409 H 2.35554838 +1 5.16959222 +1 0.23088772 +1 0.1520 H 3.66398453 +1 3.07739538 +1 1.32553863 +1 0.0436 C 3.38421132 +1 -1.00332136 +1 -0.53542559 +1 -0.0191 C 4.70353065 +1 -0.55553117 +1 -0.48754834 +1 -0.2465 C 4.66537438 +1 0.75085251 +1 0.03786104 +1 -0.1886 H 5.49969629 +1 1.42814651 +1 0.23086687 +1 0.1520 H 5.59125895 +1 -1.09990736 +1 -0.79842608 +1 0.1409 H 3.00868082 +1 -1.96050435 +1 -0.90610859 +1 0.1442 C 0.78750882 +1 -3.18263805 +1 -1.42749975 +1 -0.0191 C 0.64672412 +1 -3.96037289 +1 -2.57577946 +1 -0.2464 C 0.02850859 +1 -3.14221115 +1 -3.54153447 +1 -0.1888 H -0.24229866 +1 -3.39298476 +1 -4.56905932 +1 0.1521 H 0.94711258 +1 -4.99674156 +1 -2.70543489 +1 0.1409 H 1.20238676 +1 -3.47564786 +1 -0.45961959 +1 0.1442