SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Tue Aug 13 15:42:42 2013 No. of days left = 111 Empirical Formula: C48 H58 N8 O9 Tb = 124 atoms PM7 SPARKLE EF PRECISE XYZ T=10D GNORM=0.25 + GEO-OK SCFCRT=1.D-10 CYCLES=3000 CHARGE=3.0 COORDINATION NUMBER = 9 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 553.25172 KCAL/MOL = 2314.80518 KJ/MOL TOTAL ENERGY = -10832.61356 EV ELECTRONIC ENERGY = -169608.51976 EV CORE-CORE REPULSION = 158775.90620 EV GRADIENT NORM = 0.24975 DIPOLE = 12.47377 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 172 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 15.430839 EV HOMO LUMO ENERGIES (EV) = -15.431 -7.039 MOLECULAR WEIGHT = 1049.960 COSMO AREA = 630.55 SQUARE ANGSTROMS COSMO VOLUME = 1064.43 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 80 H 34 13.89589 H 59 H 84 13.78622 H 48 H 118 11.49283 SCF CALCULATIONS = 720 COMPUTATION TIME = 8 MINUTES AND 54.425 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM7 SPARKLE EF PRECISE XYZ T=10D GNORM=0.25 + GEO-OK SCFCRT=1.D-10 CYCLES=3000 CHARGE=3.0 COORDINATION NUMBER = 9 Tb -0.08887500 +1 -0.09629326 +1 0.14479894 +1 3.0000 O 0.88070152 +1 0.80402392 +1 -1.86121107 +1 -0.9140 O 2.22946938 +1 0.26284915 +1 0.36734857 +1 -0.8730 O -0.30149179 +1 2.24036108 +1 0.27320329 +1 -0.9207 O -1.90819046 +1 -0.05926418 +1 -1.35681345 +1 -0.8803 O 0.61277376 +1 -1.90796046 +1 -1.20412311 +1 -0.8903 N 0.84840816 +1 0.48772054 +1 2.46967055 +1 -0.5840 N -1.93396214 +1 0.87666584 +1 1.64808340 +1 -0.5876 N -1.97707372 +1 -1.81477788 +1 0.48387462 +1 -0.5815 N 0.80928086 +1 -2.20733453 +1 1.31356033 +1 -0.5792 O 4.36407736 +1 -1.68324938 +1 0.78566729 +1 -0.5366 O -1.80917209 +1 5.92815881 +1 -1.34270903 +1 -0.4410 O -3.58918971 +1 2.10699544 +1 -1.38903562 +1 -0.4878 O 2.39865570 +1 -1.02464643 +1 -3.10516107 +1 -0.5003 N 4.27857562 +1 0.95095694 +1 1.06007331 +1 -0.4284 H 4.91137552 +1 1.23195126 +1 1.80551789 +1 0.3447 N -1.10594781 +1 4.35017414 +1 0.58906370 +1 -0.4175 H -1.91335210 +1 4.96634634 +1 0.76466688 +1 0.3590 N -3.85623454 +1 -0.51089124 +1 -2.44860111 +1 -0.4303 H -4.69483188 +1 -1.07805819 +1 -2.56131270 +1 0.3446 N 1.92359824 +1 -3.58983334 +1 -1.99745905 +1 -0.4432 H 2.63608903 +1 -4.30169045 +1 -1.83715363 +1 0.3474 C -0.09201588 +1 1.39137916 +1 3.26684985 +1 -0.1305 H -0.00712331 +1 2.42883930 +1 2.86807622 +1 0.1746 H 0.19181717 +1 1.44196697 +1 4.34185945 +1 0.1738 C -1.53686021 +1 0.89093048 +1 3.12266710 +1 -0.1402 H -1.64280802 +1 -0.13325088 +1 3.53926618 +1 0.1535 H -2.21846549 +1 1.52657330 +1 3.73519258 +1 0.1792 C -3.22886076 +1 0.07081799 +1 1.56651003 +1 -0.1378 H -3.73502581 +1 0.32557356 +1 0.60248936 +1 0.1852 H -3.94298715 +1 0.34691106 +1 2.37495922 +1 0.1784 C -2.91594812 +1 -1.43017770 +1 1.62539038 +1 -0.1461 H -2.43672255 +1 -1.69331120 +1 2.59361207 +1 0.1589 H -3.86565949 +1 -2.01329960 +1 1.60495968 +1 0.1766 C -1.43556214 +1 -3.20306023 +1 0.83070369 +1 -0.1314 H -2.23648970 +1 -3.87786131 +1 1.20662322 +1 0.1734 H -1.03586143 +1 -3.66471363 +1 -0.10247853 +1 0.1717 C -0.31164101 +1 -3.08352424 +1 1.86687624 +1 -0.1427 H -0.69081760 +1 -2.63579446 +1 2.81107997 +1 0.1574 H 0.04900770 +1 -4.09921816 +1 2.15311113 +1 0.1787 C 1.69383133 +1 -1.87472473 +1 2.51660766 +1 -0.1453 H 2.70093362 +1 -1.56160096 +1 2.14031689 +1 0.2031 H 1.87476224 +1 -2.76689756 +1 3.15721649 +1 0.1765 C 1.06882778 +1 -0.74543610 +1 3.34208514 +1 -0.1430 H 0.09496505 +1 -1.06548937 +1 3.77192877 +1 0.1555 H 1.71835541 +1 -0.52587696 +1 4.22210424 +1 0.1784 C 2.18792855 +1 1.23969840 +1 2.46964169 +1 -0.1863 H 2.74477701 +1 1.11263698 +1 3.42129144 +1 0.1835 H 2.00088393 +1 2.33767629 +1 2.34587894 +1 0.2000 C 2.96538769 +1 0.76575237 +1 1.25074694 +1 0.6677 C 4.88529049 +1 0.41505572 +1 -0.16499918 +1 -0.1858 H 5.95080458 +1 0.75246868 +1 -0.24001105 +1 0.2102 H 4.34846331 +1 0.82558796 +1 -1.05967884 +1 0.1968 C 4.80809357 +1 -1.11054808 +1 -0.18630963 +1 0.5024 C 5.28813845 +1 -1.82903954 +1 -1.36852392 +1 -0.2245 C 5.87294220 +1 -3.08677238 +1 -1.17677621 +1 -0.0760 H 5.97922350 +1 -3.48714687 +1 -0.16444461 +1 0.1735 C 6.34181093 +1 -3.80604271 +1 -2.27126952 +1 -0.1653 H 6.82426687 +1 -4.77643239 +1 -2.12201458 +1 0.1851 C 6.22453359 +1 -3.27477342 +1 -3.55571992 +1 -0.0701 H 6.61338512 +1 -3.83234115 +1 -4.41470148 +1 0.1799 C 5.63280008 +1 -2.02616772 +1 -3.74792938 +1 -0.1675 H 5.55510822 +1 -1.60725026 +1 -4.75301324 +1 0.1740 C 5.16619685 +1 -1.29939775 +1 -2.65579334 +1 -0.0801 H 4.70051926 +1 -0.32763121 +1 -2.81565586 +1 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