SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Mon Aug 19 21:14:57 2013 No. of days left = 361 Empirical Formula: C33 H47 N8 Er = 89 atoms RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 NUMERO DE COORDENAÇÃO= 8 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -39.76118 KCAL/MOL = -166.36077 KJ/MOL TOTAL ENERGY = -6528.20145 EV ELECTRONIC ENERGY = -72528.12870 EV CORE-CORE REPULSION = 65999.92725 EV GRADIENT NORM = 0.23073 DIPOLE = 1.67665 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 111 IONIZATION POTENTIAL = 8.599703 EV HOMO LUMO ENERGIES (EV) = -8.600 -0.327 MOLECULAR WEIGHT = 723.048 COSMO AREA = 599.30 SQUARE ANGSTROMS COSMO VOLUME = 789.28 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 64 H 42 17.44323 H 84 H 12 10.61587 H 24 H 88 10.51975 SCF CALCULATIONS = 775 WALL-CLOCK TIME = 4 MINUTES AND 14.812 SECONDS COMPUTATION TIME = 4 MINUTES AND 38.390 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 NUMERO DE COORDENAÇÃO= 8 Er 0.01239595 +1 0.06239759 +1 0.00352910 +1 3.0000 N 2.34939947 +1 0.08302779 +1 -0.02627272 +1 -0.5878 N 1.93791223 +1 1.37382794 +1 0.19993008 +1 -0.5985 N -0.18845208 +1 -2.16046190 +1 0.70122085 +1 -0.5939 N -0.19008246 +1 0.47973997 +1 2.47533415 +1 -0.5133 N -2.18148373 +1 0.86917098 +1 0.01173163 +1 -0.5881 N -1.35888645 +1 1.94039616 +1 -0.23831933 +1 -0.5989 N -0.52970606 +1 -2.12224457 +1 -0.62939200 +1 -0.5936 N 0.33182902 +1 0.30515229 +1 -2.47931083 +1 -0.5130 C 3.04655497 +1 2.17393419 +1 0.29427322 +1 0.1090 C 4.19939836 +1 1.37713007 +1 0.12679334 +1 -0.3233 H 5.22748406 +1 1.69984039 +1 0.14682017 +1 0.1327 C 3.71722816 +1 0.06323873 +1 -0.07338208 +1 0.1236 C 2.98434067 +1 3.62760217 +1 0.53648433 +1 -0.1380 H 1.95619564 +1 4.01835546 +1 0.57597293 +1 0.0690 H 3.51002168 +1 4.18226206 +1 -0.25565286 +1 0.0717 H 3.46971105 +1 3.89077472 +1 1.48874942 +1 0.0674 C 4.51172932 +1 -1.15881101 +1 -0.29818145 +1 -0.1395 H 3.89650756 +1 -2.06479437 +1 -0.40256085 +1 0.0756 H 5.20696444 +1 -1.33546134 +1 0.53663133 +1 0.0716 H 5.11978701 +1 -1.07161165 +1 -1.21149004 +1 0.0685 C -0.28296653 +1 -3.45580388 +1 1.13735321 +1 0.1158 C -0.70494389 +1 -4.26993562 +1 0.06341412 +1 -0.3184 H -0.87753181 +1 -5.33388073 +1 0.07712161 +1 0.1336 C 0.01896157 +1 -3.88291374 +1 2.51649509 +1 -0.1393 H 0.43033330 +1 -3.07735059 +1 3.14263523 +1 0.0680 H 0.75495119 +1 -4.70138261 +1 2.52224961 +1 0.0751 H -0.88439834 +1 -4.25906446 +1 3.02067302 +1 0.0679 C -0.91680315 +1 -0.32675954 +1 3.31202570 +1 0.0883 H -1.39757255 +1 -1.21694639 +1 2.86957756 +1 0.1504 C -1.08938273 +1 -0.10433297 +1 4.67783298 +1 -0.2011 H -1.69636896 +1 -0.82172204 +1 5.23606795 +1 0.1382 C -0.49796049 +1 1.00277808 +1 5.27584149 +1 0.0766 C 0.25613986 +1 1.84219233 +1 4.45713428 +1 -0.2015 H 0.75754480 +1 2.73103055 +1 4.85134091 +1 0.1367 C 0.38429868 +1 1.55868266 +1 3.10055597 +1 0.0889 H 0.98913825 +1 2.24435468 +1 2.48123981 +1 0.1526 C -0.63347813 +1 1.32927324 +1 6.73912729 +1 0.0349 C -1.49630282 +1 0.31998492 +1 7.49662102 +1 -0.1905 H -1.07992493 +1 -0.69715530 +1 7.46743059 +1 0.0668 H -2.52536111 +1 0.27265984 +1 7.11231269 +1 0.0678 H -1.58350900 +1 0.57988059 +1 8.56267723 +1 0.0694 C 0.76171769 +1 1.33666339 +1 7.36825823 +1 -0.1885 H 1.42198542 +1 2.10845722 +1 6.94915300 +1 0.0665 H 1.27577658 +1 0.37379910 +1 7.23600035 +1 0.0693 H 0.71936102 +1 1.52891083 +1 8.45047312 +1 0.0686 C -1.28156841 +1 2.70961127 +1 6.87184350 +1 -0.1886 H -0.67153043 +1 3.51776253 +1 6.44525114 +1 0.0662 H -1.45024275 +1 2.98131196 +1 7.92425147 +1 0.0684 H -2.25962879 +1 2.75237159 +1 6.37139680 +1 0.0706 C 0.77408829 +1 -0.71730657 +1 -3.27781608 +1 0.0895 H 0.96013686 +1 -1.69391841 +1 -2.79726651 +1 0.1502 C 1.00290414 +1 -0.61196480 +1 -4.64946894 +1 -0.2014 H 1.35848053 +1 -1.50224221 +1 -5.17459755 +1 0.1382 C 0.77865720 +1 0.59906251 +1 -5.29450909 +1 0.0765 C 0.32289773 +1 1.66122701 +1 -4.51491536 +1 -0.2015 H 0.11927833 +1 2.64548415 +1 -4.94688531 +1 0.1366 C 0.11692894 +1 1.48364625 +1 -3.14999725 +1 0.0878 H -0.24510725 +1 2.34600924 +1 -2.56285461 +1 0.1528 C 1.00170126 +1 0.81016176 +1 -6.76821985 +1 0.0349 C 1.50393959 +1 -0.44585640 +1 -7.48039113 +1 -0.1905 H 0.79252404 +1 -1.28151291 +1 -7.41427429 +1 0.0668 H 2.46974913 +1 -0.79543918 +1 -7.08817618 +1 0.0678 H 1.66109942 +1 -0.26747833 +1 -8.55516942 +1 0.0694 C -0.32526339 +1 1.22629695 +1 -7.40734074 +1 -0.1885 H -0.71068023 +1 2.18096877 +1 -7.02353367 +1 0.0665 H -1.11255603 +1 0.47697973 +1 -7.24141015 +1 0.0693 H -0.23082009 +1 1.35326090 +1 -8.49586612 +1 0.0686 C 2.04594535 +1 1.91450528 +1 -6.94919145 +1 -0.1885 H 1.72103083 +1 2.88707677 +1 -6.55450757 +1 0.0662 H 2.28225802 +1 2.08180684 +1 -8.01035162 +1 0.0684 H 2.99277218 +1 1.66888412 +1 -6.44708203 +1 0.0705 C -0.85152100 +1 -3.39144848 +1 -1.03248471 +1 0.1157 C -1.27854645 +1 -3.73553591 +1 -2.40175986 +1 -0.1392 H -1.37268676 +1 -2.86093944 +1 -3.06241460 +1 0.0677 H -2.25795384 +1 -4.23793198 +1 -2.39336122 +1 0.0751 H -0.56609572 +1 -4.42784444 +1 -2.87588202 +1 0.0680 C -2.13319998 +1 3.06439317 +1 -0.36323633 +1 0.1089 C -3.48739914 +1 2.70621490 +1 -0.19095237 +1 -0.3232 H -4.34697751 +1 3.35528665 +1 -0.22949762 +1 0.1327 C -3.47627965 +1 1.31208826 +1 0.04406605 +1 0.1238 C -4.63665500 +1 0.43566413 +1 0.29005237 +1 -0.1397 H -4.36934169 +1 -0.62872862 +1 0.36546677 +1 0.0760 H -5.37773322 +1 0.52612307 +1 -0.51857839 +1 0.0714 H -5.14589066 +1 0.70993380 +1 1.22658561 +1 0.0688 C -1.58423545 +1 4.40481854 +1 -0.64208985 +1 -0.1381 H -0.48721616 +1 4.44912914 +1 -0.56616827 +1 0.0701 H -1.98716341 +1 5.15126087 +1 0.05899322 +1 0.0716 H -1.85325686 +1 4.73866611 +1 -1.65608696 +1 0.0667