SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Tue Aug 13 15:37:01 2013 No. of days left = 111 Empirical Formula: C48 H42 N14 Eu = 105 atoms PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 CHARGE=3.0 COORDINATION NUMBER = 8 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 1053.52689 KCAL/MOL = 4407.95652 KJ/MOL TOTAL ENERGY = -9076.12100 EV ELECTRONIC ENERGY = -137183.57007 EV CORE-CORE REPULSION = 128107.44906 EV GRADIENT NORM = 0.22803 DIPOLE = 0.02465 DEBYE POINT GROUP: D3 NO. OF FILLED LEVELS = 152 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 15.966884 EV HOMO LUMO ENERGIES (EV) = -15.967 -7.559 MOLECULAR WEIGHT = 966.918 COSMO AREA = 587.20 SQUARE ANGSTROMS COSMO VOLUME = 939.80 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 58 H 86 14.78319 H 46 H 74 12.81665 H 93 H 24 8.66901 SCF CALCULATIONS = 361 COMPUTATION TIME = 3 MINUTES AND 13.931 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 = 8 Eu 0.03758604 +1 -0.01206289 +1 -0.02641392 +1 3.0000 N 2.69092071 +1 -0.04690430 +1 -0.01759784 +1 -0.5027 N -2.61571001 +1 0.01960885 +1 -0.03153737 +1 -0.5028 N 1.17794967 +1 2.18375644 +1 0.32467155 +1 -0.7882 N 1.14704614 +1 -0.82966107 +1 -2.11108161 +1 -0.7880 N 1.12588563 +1 -1.43650378 +1 1.71498395 +1 -0.7879 N -1.06679961 +1 1.03870331 +1 1.95407410 +1 -0.7880 N -1.05629483 +1 1.19763632 +1 -1.92000629 +1 -0.7881 N -1.10203770 +1 -2.23432296 +1 -0.11935268 +1 -0.7879 N 2.86748267 +1 3.53879699 +1 1.04135966 +1 -0.3204 H 3.75629176 +1 3.85076491 +1 1.39336238 +1 0.3499 N 2.82366855 +1 -0.92079117 +1 -3.65528648 +1 -0.3205 H 3.71213263 +1 -0.79022666 +1 -4.10785300 +1 0.3499 N 2.77647751 +1 -2.77138646 +1 2.55017369 +1 -0.3206 H 3.65494034 +1 -3.24907377 +1 2.65684044 +1 0.3500 N -2.72973455 +1 2.17285141 +1 3.02769845 +1 -0.3204 H -3.61060500 +1 2.61795972 +1 3.22049409 +1 0.3499 N -2.72500269 +1 1.59809636 +1 -3.42312465 +1 -0.3204 H -3.61155458 +1 1.56274505 +1 -3.89648358 +1 0.3499 N -2.79033553 +1 -3.70497898 +1 0.31730129 +1 -0.3206 H -3.68009413 +1 -4.08024386 +1 0.59798530 +1 0.3500 C 3.28813153 +1 1.01159581 +1 0.89941633 +1 -0.1296 H 3.21743102 +1 0.65190205 +1 1.96181061 +1 0.1984 H 4.37119660 +1 1.18793532 +1 0.70434313 +1 0.1799 C 2.47818439 +1 2.25897489 +1 0.75340573 +1 0.2927 C 0.71320777 +1 3.52105616 +1 0.32492033 +1 0.1517 C -0.52278934 +1 4.06781631 +1 -0.04142280 +1 -0.1983 H -1.31568477 +1 3.43927164 +1 -0.42932287 +1 0.1578 C -0.67809525 +1 5.43604438 +1 0.08246088 +1 -0.1045 H -1.62958946 +1 5.90148819 +1 -0.19941992 +1 0.1845 C 0.36190258 +1 6.26847962 +1 0.55630684 +1 -0.0980 H 0.17606054 +1 7.34931947 +1 0.63470005 +1 0.2058 C 1.59575910 +1 5.75608274 +1 0.91190950 +1 -0.1373 H 2.40256101 +1 6.39946794 +1 1.27185924 +1 0.2008 C 1.76200941 +1 4.37339203 +1 0.78652460 +1 0.0222 C 3.28600732 +1 0.20506152 +1 -1.39628569 +1 -0.1295 H 4.36210247 +1 -0.07857047 +1 -1.45822815 +1 0.1799 H 3.24123128 +1 1.30648999 +1 -1.61455141 +1 0.1982 C 2.45219879 +1 -0.52417467 +1 -2.39941296 +1 0.2926 C 0.65961445 +1 -1.48670458 +1 -3.26650796 +1 0.1516 C -0.59045221 +1 -2.05163007 +1 -3.54762864 +1 -0.1981 H -1.37771880 +1 -2.05793781 +1 -2.80296742 +1 0.1580 C -0.76718693 +1 -2.62413200 +1 -4.79363384 +1 -0.1045 H -1.73023148 +1 -3.08133499 +1 -5.04862088 +1 0.1846 C 0.26510813 +1 -2.65039566 +1 -5.75945935 +1 -0.0980 H 0.06211141 +1 -3.11826768 +1 -6.73351239 +1 0.2058 C 1.51237824 +1 -2.11200528 +1 -5.50263892 +1 -0.1375 H 2.31305786 +1 -2.13801528 +1 -6.24612391 +1 0.2008 C 1.70038941 +1 -1.53410627 +1 -4.24330426 +1 0.0223 C 3.25987499 +1 -1.37956516 +1 0.44972816 +1 -0.1295 H 3.19563158 +1 -2.11740055 +1 -0.39554069 +1 0.1982 H 4.33881757 +1 -1.31450267 +1 0.72174736 +1 0.1800 C 2.42077344 +1 -1.86812576 +1 1.58571475 +1 0.2930 C 1.65275834 +1 -2.95323322 +1 3.37954525 +1 0.0222 C 1.45148581 +1 -3.75810882 +1 4.50509064 +1 -0.1373 H 2.23946186 +1 -4.40943929 +1 4.89160652 +1 0.2009 C 0.20806946 +1 -3.68743804 +1 5.10543067 +1 -0.0982 H -0.00491700 +1 -4.29846286 +1 5.99431342 +1 0.2059 C -0.80740793 +1 -2.83754902 +1 4.60990487 +1 -0.1048 H -1.76780229 +1 -2.81169321 +1 5.13754701 +1 0.1845 C -0.61734439 +1 -2.04093375 +1 3.49600501 +1 -0.1985 H -1.39102521 +1 -1.37228208 +1 3.13736059 +1 0.1579 C 0.62871667 +1 -2.10402748 +1 2.86027596 +1 0.1517 C -3.18955861 +1 1.23476514 +1 0.68419971 +1 -0.1296 H -4.27128060 +1 1.11943098 +1 0.92688996 +1 0.1799 H -3.11656016 +1 2.12509822 +1 0.00237618 +1 0.1983 C -2.36191406 +1 1.48592023 +1 1.90285309 +1 0.2926 C -0.58260727 +1 1.45957900 +1 3.21611636 +1 0.1516 C 0.65753159 +1 1.26958417 +1 3.83802989 +1 -0.1981 H 1.43739840 +1 0.69062487 +1 3.35766207 +1 0.1578 C 0.83357958 +1 1.82052334 +1 5.09380756 +1 -0.1044 H 1.78883548 +1 1.68857027 +1 5.61481149 +1 0.1845 C -0.18988247 +1 2.54876056 +1 5.74288652 +1 -0.0980 H 0.01188629 +1 2.96416221 +1 6.74065867 +1 0.2058 C -1.42737469 +1 2.73985968 +1 5.15676315 +1 -0.1374 H -2.22131717 +1 3.29710862 +1 5.66026968 +1 0.2008 C -1.61459384 +1 2.18298990 +1 3.88787525 +1 0.0222 C -3.19931645 +1 0.04379230 +1 -1.43752221 +1 -0.1295 H -4.27596857 +1 0.33151818 +1 -1.45120307 +1 0.1798 H -3.14821914 +1 -0.99291742 +1 -1.86856582 +1 0.1985 C -2.36018095 +1 0.95813946 +1 -2.26997432 +1 0.2927 C -1.59767589 +1 2.31272604 +1 -3.87257208 +1 0.0221 C -1.40245176 +1 3.12839655 +1 -4.99139573 +1 -0.1373 H -2.20016544 +1 3.30531812 +1 -5.71720519 +1 0.2008 C -0.15193607 +1 3.70088981 +1 -5.13255386 +1 -0.0980 H 0.05688360 +1 4.35157239 +1 -5.99383580 +1 0.2058 C 0.87649814 +1 3.47811685 +1 -4.18819264 +1 -0.1045 H 1.84292367 +1 3.97076077 +1 -4.34538357 +1 0.1845 C 0.69203909 +1 2.67179216 +1 -3.08034148 +1 -0.1981 H 1.47639679 +1 2.52640705 +1 -2.34695511 +1 0.1577 C -0.56158954 +1 2.06868118 +1 -2.92044945 +1 0.1517 C -3.21968025 +1 -1.19796785 +1 0.65474493 +1 -0.1294 H -4.29973352 +1 -1.33417683 +1 0.41541133 +1 0.1800 H -3.16313798 +1 -1.05196299 +1 1.76755358 +1 0.1981 C -2.40430512 +1 -2.39268762 +1 0.27907566 +1 0.2929 C -0.63263705 +1 -3.54611312 +1 -0.37080275 +1 0.1516 C 0.60667704 +1 -4.00988297 +1 -0.82882249 +1 -0.1985 H 1.39801320 +1 -3.31661309 +1 -1.08857587 +1 0.1581 C 0.76692145 +1 -5.37635889 +1 -0.96488381 +1 -0.1047 H 1.72116107 +1 -5.77709099 +1 -1.32580173 +1 0.1845 C -0.27161110 +1 -6.28645922 +1 -0.66131073 +1 -0.0982 H -0.08171843 +1 -7.36202900 +1 -0.78731697 +1 0.2059 C -1.50918296 +1 -5.85427608 +1 -0.22183729 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