SUMMARY OF AM1 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 20:24:10 2010 Empirical Formula: C14 H26 O12 Gd S2 = 55 atoms AM1 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Gadolinium complex, CCDC: GAKYAS PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -555.78027 KCAL = -2325.38467 KJ TOTAL ENERGY = -6430.71943 EV ELECTRONIC ENERGY = -48072.38821 EV CORE-CORE REPULSION = 41641.66878 EV GRADIENT NORM = 0.24787 DIPOLE = 7.81973 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 84 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 12.023488 EV HOMO LUMO ENERGIES (EV) = -12.023 -2.855 MOLECULAR WEIGHT = 607.722 COSMO AREA = 434.22 SQUARE ANGSTROMS COSMO VOLUME = 516.49 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 46 H 53 18.68575 H 45 H 35 6.50064 H 41 H 33 6.07090 SCF CALCULATIONS = 1582 COMPUTATION TIME = 1 MINUTES AND 32.465 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Gadolinium complex, CCDC: GAKYAS Gd -0.31191540 +1 -0.61841553 +1 -0.19591897 +1 3.0000 O 1.97842133 +1 -0.66418876 +1 0.21523584 +1 -1.3717 O 0.73817605 +1 1.46338003 +1 -0.84169599 +1 -0.6271 O -2.25292858 +1 -0.31303690 +1 -1.41851378 +1 -1.3792 O -1.81191278 +1 -2.38898065 +1 0.52403105 +1 -0.6148 O -2.11095779 +1 0.00009493 +1 1.29614215 +1 -0.6151 O 0.57881711 +1 -1.29154647 +1 -2.36055017 +1 -0.6143 O 0.47366537 +1 -2.88184612 +1 -0.53489543 +1 -0.6036 O 0.32346091 +1 -0.05146570 +1 2.06658159 +1 -0.5976 S 3.35171894 +1 -0.77484539 +1 -0.42207092 +1 2.9654 S -3.65091580 +1 -0.74352507 +1 -1.77648347 +1 2.9728 O 3.10881587 +1 -1.83600436 +1 -1.33210883 +1 -1.0512 O -4.11786889 +1 -1.07630538 +1 -0.46587355 +1 -1.0732 O 3.54100623 +1 0.50357575 +1 -0.96478089 +1 -1.0087 O -3.52091202 +1 -1.78952132 +1 -2.68195340 +1 -0.9863 C 4.46401849 +1 -1.16664680 +1 0.72375748 +1 -0.8881 C 4.72307124 +1 -2.50569506 +1 1.05543667 +1 -0.0053 C 5.68228669 +1 -2.84147491 +1 2.00152354 +1 -0.1597 C 6.42266728 +1 -1.83787533 +1 2.64328923 +1 0.0250 C 6.17733519 +1 -0.49656651 +1 2.31631523 +1 -0.1596 C 5.21576907 +1 -0.17133264 +1 1.36827977 +1 -0.0059 C 7.46479144 +1 -2.19019467 +1 3.63256186 +1 -0.2041 C -4.46625650 +1 0.55229504 +1 -2.40127505 +1 -0.8717 C -4.33940387 +1 0.88320484 +1 -3.75876540 +1 -0.0051 C -5.03358820 +1 1.95476296 +1 -4.30629017 +1 -0.1592 C -5.88902288 +1 2.72493966 +1 -3.50588026 +1 0.0164 C -6.02971314 +1 2.39875173 +1 -2.14985732 +1 -0.1599 C -5.32836222 +1 1.32662620 +1 -1.61190873 +1 -0.0117 C -6.64770526 +1 3.85069467 +1 -4.09470074 +1 -0.2011 H 1.43026213 +1 -2.83428455 +1 -0.71063794 +1 0.2969 H 1.49178720 +1 -1.58674771 +1 -2.56451927 +1 0.3147 H 1.29181790 +1 -0.12267265 +1 2.06801954 +1 0.2940 H -2.38018405 +1 0.17657408 +1 2.20864030 +1 0.2899 H 1.70850097 +1 1.39544447 +1 -0.74932970 +1 0.3106 H -1.74669245 +1 -3.33370223 +1 0.73035790 +1 0.2840 H -2.77861226 +1 -2.22347719 +1 0.50538689 +1 0.3155 H 0.21671986 +1 -3.77560456 +1 -0.80634300 +1 0.2926 H 0.08411716 +1 0.22757277 +1 2.96256944 +1 0.2937 H 0.60290399 +1 2.32119150 +1 -1.27608144 +1 0.3010 H -2.95028675 +1 -0.07934972 +1 0.80256470 +1 0.3066 H 0.11559287 +1 -1.39179125 +1 -3.20770234 +1 0.2896 H 4.16450813 +1 -3.30378559 +1 0.53562682 +1 0.1433 H 5.87268715 +1 -3.89906692 +1 2.24267328 +1 0.1521 H 6.75937696 +1 0.29981402 +1 2.80651019 +1 0.1535 H 5.04908426 +1 0.88696226 +1 1.09725029 +1 0.1539 H 8.45443344 +1 -2.28667121 +1 3.11520243 +1 0.1123 H 7.23579648 +1 -3.16417334 +1 4.13156054 +1 0.0987 H 7.55805688 +1 -1.39945593 +1 4.41775061 +1 0.0997 H -3.68978706 +1 0.26547685 +1 -4.40368976 +1 0.1478 H -4.92226520 +1 2.19602377 +1 -5.37483558 +1 0.1498 H -6.70681935 +1 2.98919904 +1 -1.51332371 +1 0.1480 H -5.46232116 +1 1.06231866 +1 -0.54805753 +1 0.1451 H -7.55489636 +1 3.45750420 +1 -4.62191054 +1 0.1085 H -6.02430690 +1 4.40360812 +1 -4.84073733 +1 0.0979 H -6.98448594 +1 4.57009328 +1 -3.30825390 +1 0.0951