SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Tue Aug 20 15:51:34 2013 No. of days left = 360 Empirical Formula: C26 H28 N8 O6 La = 69 atoms RM1 SPARKLE PRECISE NOINTER XYZ GNORM=0.25 + BFGS T=10D NOLOG GEO-OK SCFCRT=1.D-10 CHARGE=1.0 NUMERO DE COORDENAÇÃO = 10 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -716.41236 KCAL/MOL = -2997.46932 KJ/MOL TOTAL ENERGY = -7258.56313 EV ELECTRONIC ENERGY = -75840.45797 EV CORE-CORE REPULSION = 68581.89484 EV GRADIENT NORM = 0.23885 DIPOLE = 17.32906 DEBYE POINT GROUP: C2 NO. OF FILLED LEVELS = 105 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 12.826405 EV HOMO LUMO ENERGIES (EV) = -12.826 -3.240 MOLECULAR WEIGHT = 687.463 COSMO AREA = 452.54 SQUARE ANGSTROMS COSMO VOLUME = 646.26 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 67 H 49 13.16110 H 61 H 55 12.55266 H 43 O 12 7.49636 SCF CALCULATIONS = 339 WALL-CLOCK TIME = 20.473 SECONDS COMPUTATION TIME = 1 MINUTE AND 17.128 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 SPARKLE PRECISE NOINTER XYZ GNORM=0.25 + BFGS T=10D NOLOG GEO-OK SCFCRT=1.D-10 CHARGE=1.0 NUMERO DE COORDENAÇÃO = 10 La 0.23686600 +1 -0.01675579 +1 -0.30077818 +1 3.0000 O 2.79708919 +1 -0.11057406 +1 -0.21169314 +1 -0.6663 O 2.02160697 +1 1.82341088 +1 -0.50256822 +1 -0.6512 O 0.62838781 +1 -1.88039314 +1 -2.02804325 +1 -0.6513 O 0.45540711 +1 0.04688044 +1 -2.85401467 +1 -0.6664 N -1.36084254 +1 1.46359680 +1 1.37998941 +1 -0.4489 N -1.64002805 +1 -1.45715129 +1 1.10369310 +1 -0.4489 N 0.96022463 +1 -2.36212512 +1 0.73449721 +1 -0.5085 N -2.05825455 +1 -0.67809181 +1 -1.51048979 +1 -0.5075 N 1.17388595 +1 0.66108214 +1 2.11357464 +1 -0.5078 N -0.67700774 +1 2.33040518 +1 -1.16767775 +1 -0.5085 O 0.76987314 +1 -1.63533918 +1 -4.16635762 +1 -0.2281 O 4.15832753 +1 1.55344018 +1 -0.38155801 +1 -0.2283 N 3.04898266 +1 1.11225438 +1 -0.37204679 +1 0.5477 N 0.63112053 +1 -1.18048492 +1 -3.07130429 +1 0.5477 C -2.10751453 +1 0.62792372 +1 2.39859614 +1 -0.0509 C -2.72755276 +1 -0.60051830 +1 1.71786697 +1 -0.0509 C -0.99790267 +1 -2.26107662 +1 2.21798763 +1 -0.0199 C 0.20043355 +1 -3.00384094 +1 1.68519634 +1 0.0613 C 0.49124666 +1 -4.26382640 +1 2.19034520 +1 -0.1696 C 1.61600661 +1 -4.93835445 +1 1.70967285 +1 0.0101 C 2.39697362 +1 -4.33120138 +1 0.74444165 +1 -0.1686 C 2.03984692 +1 -3.05628068 +1 0.28145185 +1 0.1273 C -2.32490002 +1 -2.44980607 +1 0.18157733 +1 -0.0303 C -2.78830180 +1 -1.75600898 +1 -1.07322863 +1 0.0863 C -3.89247683 +1 -2.27283124 +1 -1.74603304 +1 -0.1689 C -4.29590207 +1 -1.67467309 +1 -2.93726182 +1 0.0180 C -3.59552933 +1 -0.57226717 +1 -3.40169056 +1 -0.1662 C -2.50028051 +1 -0.10845058 +1 -2.66823165 +1 0.0904 C -0.51408760 +1 2.45663388 +1 2.15564568 +1 -0.0302 C 0.67153985 +1 1.75806399 +1 2.76946473 +1 0.0866 C 1.22282147 +1 2.28953192 +1 3.93248866 +1 -0.1689 C 2.35127493 +1 1.68452313 +1 4.48020693 +1 0.0182 C 2.87432184 +1 0.56062799 +1 3.85973809 +1 -0.1661 C 2.26400169 +1 0.08462294 +1 2.69639354 +1 0.0904 C -2.38320731 +1 2.26911329 +1 0.60152644 +1 -0.0199 C -1.70457244 +1 2.99068017 +1 -0.53436790 +1 0.0613 C -2.15864408 +1 4.25098044 +1 -0.89870339 +1 -0.1697 C -1.53952696 +1 4.90681100 +1 -1.96526384 +1 0.0101 C -0.49374480 +1 4.28124682 +1 -2.61742711 +1 -0.1686 C -0.09060030 +1 3.00666059 +1 -2.19306331 +1 0.1272 H -1.41804504 +1 0.31605985 +1 3.21955841 +1 0.1041 H -2.91173339 +1 1.19359707 +1 2.93102908 +1 0.0939 H -3.45910719 +1 -0.28777790 +1 0.93445682 +1 0.1040 H -3.35665477 +1 -1.14975979 +1 2.46141822 +1 0.0940 H -1.70953407 +1 -2.96612593 +1 2.71392830 +1 0.0976 H -0.66658202 +1 -1.58256597 +1 3.04154809 +1 0.1052 H -0.13997688 +1 -4.73397737 +1 2.95084945 +1 0.1402 H 1.86757273 +1 -5.93458107 +1 2.09212831 +1 0.1357 H 3.28210329 +1 -4.82942840 +1 0.33308446 +1 0.1568 H 2.66156624 +1 -2.58443137 +1 -0.50234671 +1 0.1815 H -1.62056408 +1 -3.26927190 +1 -0.11049809 +1 0.1338 H -3.17532765 +1 -2.98282857 +1 0.67353486 +1 0.0983 H -4.43263897 +1 -3.14460961 +1 -1.36254008 +1 0.1444 H -5.15125923 +1 -2.07234100 +1 -3.49639474 +1 0.1374 H -3.87901822 +1 -0.07595259 +1 -4.33618316 +1 0.1534 H -1.94052435 +1 0.76531017 +1 -3.04425274 +1 0.1616 H -0.13398310 +1 3.26482126 +1 1.48095718 +1 0.1337 H -1.09567160 +1 3.00434329 +1 2.93741549 +1 0.0983 H 0.79420091 +1 3.17784146 +1 4.40795904 +1 0.1445 H 2.81650164 +1 2.09360949 +1 5.38499542 +1 0.1374 H 3.76170431 +1 0.05690366 +1 4.25829268 +1 0.1534 H 2.68769021 +1 -0.80526846 +1 2.19962579 +1 0.1614 H -3.16932574 +1 1.59370287 +1 0.18397641 +1 0.1051 H -2.95185191 +1 2.98830329 +1 1.24093566 +1 0.0977 H -2.98503382 +1 4.73537875 +1 -0.36923046 +1 0.1402 H -1.87883724 +1 5.90304096 +1 -2.27246519 +1 0.1357 H 0.02619425 +1 4.76476468 +1 -3.45212855 +1 0.1568 H 0.75686778 +1 2.51970492 +1 -2.71081147 +1 0.1815