SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Mon Aug 19 21:14:49 2013 No. of days left = 361 Empirical Formula: C42 H34 N8 O14 Tm2 = 100 atoms RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 NUMERO DE COORDENAÇÃO= 9 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -534.43253 KCAL/MOL = -2236.06570 KJ/MOL TOTAL ENERGY = -11941.59271 EV ELECTRONIC ENERGY = -159877.38069 EV CORE-CORE REPULSION = 147935.78799 EV GRADIENT NORM = 0.18914 DIPOLE = 0.00189 DEBYE POINT GROUP: Ci NO. OF FILLED LEVELS = 166 IONIZATION POTENTIAL = 9.380499 EV HOMO LUMO ENERGIES (EV) = -9.380 -0.729 MOLECULAR WEIGHT = 1212.644 COSMO AREA = 616.56 SQUARE ANGSTROMS COSMO VOLUME = 963.59 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 98 H 58 15.67675 H 78 H 34 14.82284 H 86 H 44 10.38546 SCF CALCULATIONS = 432 WALL-CLOCK TIME = 4 MINUTES AND 7.445 SECONDS COMPUTATION TIME = 4 MINUTES AND 21.496 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= 9 Tm -0.06251881 +1 0.02712739 +1 -0.13381537 +1 3.0000 O 2.27140083 +1 0.08203827 +1 -0.46940076 +1 -0.8012 O -1.70292478 +1 1.26534197 +1 -1.25783498 +1 -0.6783 O 0.73282228 +1 -2.22882548 +1 -0.20792674 +1 -0.7788 N 1.17925050 +1 2.05081634 +1 0.64507133 +1 -0.5083 N -2.22942091 +1 -0.83714593 +1 0.71954459 +1 -0.4893 N 0.32752563 +1 -1.07608040 +1 2.04750186 +1 -0.4986 N -1.03665442 +1 1.32503166 +1 1.88763308 +1 -0.4389 Tm -0.53265872 +1 -1.19011404 +1 -3.72233678 +1 3.0000 O -1.19287957 +1 -1.60339406 +1 -1.49721478 +1 -0.9810 O 0.59781513 +1 0.44024318 +1 -2.35889140 +1 -0.9810 O -2.86647969 +1 -1.24468632 +1 -3.38661400 +1 -0.8012 O 1.10766805 +1 -2.42829733 +1 -2.59827166 +1 -0.6783 O -1.32791782 +1 1.06590219 +1 -3.64824836 +1 -0.7788 N -1.77474249 +1 -3.21364832 +1 -4.50119524 +1 -0.5083 N 1.63443841 +1 -0.32623825 +1 -4.57558745 +1 -0.4894 N -0.92241417 +1 -0.08674856 +1 -5.90366562 +1 -0.4986 N 0.44137288 +1 -2.48815358 +1 -5.74374738 +1 -0.4388 H -1.53656222 +1 1.68482955 +1 -2.15995580 +1 0.3405 H -2.58852054 +1 0.91604546 +1 -1.34635244 +1 0.2633 O 4.32158943 +1 1.00528175 +1 -0.64808180 +1 -0.4306 O 1.55107875 +1 -4.12867659 +1 0.66314143 +1 -0.4097 O 1.62165757 +1 2.42963370 +1 -2.35444431 +1 -0.3899 O -2.14584756 +1 2.96592498 +1 -4.51927548 +1 -0.4097 O -4.91692723 +1 -2.16734595 +1 -3.20822448 +1 -0.4306 O -2.21667000 +1 -3.59280113 +1 -1.50192995 +1 -0.3899 C -0.85033594 +1 2.83653497 +1 1.70675540 +1 -0.0230 H -1.14479656 +1 3.42651652 +1 2.60519503 +1 0.0865 H -1.50668702 +1 3.20895295 +1 0.88146391 +1 0.1254 C 0.58549571 +1 3.08301305 +1 1.32988109 +1 0.0755 C 1.22246955 +1 4.26932610 +1 1.66187387 +1 -0.1778 H 0.69144406 +1 5.06751302 +1 2.18597662 +1 0.1267 C 2.56242950 +1 4.42868716 +1 1.30032083 +1 -0.0114 H 3.08348397 +1 5.36357655 +1 1.53062420 +1 0.1166 C 3.22007757 +1 3.39276324 +1 0.66096880 +1 -0.1288 H 4.27545592 +1 3.45843771 +1 0.37461424 +1 0.1574 C 2.50496651 +1 2.23092273 +1 0.36087074 +1 0.0758 C 3.14422068 +1 1.00726162 +1 -0.32328571 +1 0.4800 C -2.52647328 +1 1.12052940 +1 2.12114255 +1 -0.0189 H -2.84974884 +1 1.36291968 +1 3.16187724 +1 0.0882 H -3.12980095 +1 1.81326901 +1 1.48040237 +1 0.1150 C -2.94260580 +1 -0.27134799 +1 1.73740293 +1 0.1004 C -4.06348469 +1 -0.85817381 +1 2.32417162 +1 -0.1752 H -4.58269720 +1 -0.37074529 +1 3.15360587 +1 0.1314 C -4.52480721 +1 -2.06983419 +1 1.82029317 +1 -0.0060 H -5.40108905 +1 -2.55506282 +1 2.26338912 +1 0.1243 C -3.87807397 +1 -2.64562169 +1 0.73295238 +1 -0.1094 H -4.23390039 +1 -3.57287494 +1 0.26856075 +1 0.1657 C -2.75789991 +1 -2.00018071 +1 0.21965847 +1 0.0763 C -2.03878705 +1 -2.49561910 +1 -1.00466686 +1 0.5099 C -0.33152258 +1 0.97551901 +1 3.19832487 +1 -0.0198 H 0.61364836 +1 1.56254715 +1 3.31559465 +1 0.1165 H -0.93085148 +1 1.25172716 +1 4.09934164 +1 0.0861 C 0.05850027 +1 -0.47847392 +1 3.24920066 +1 0.0981 C 0.20599518 +1 -1.11111839 +1 4.48133108 +1 -0.1849 H -0.03187386 +1 -0.59154279 +1 5.41314903 +1 0.1290 C 0.67733613 +1 -2.42083894 +1 4.50917008 +1 -0.0083 H 0.80882908 +1 -2.93833024 +1 5.46532858 +1 0.1201 C 0.98245174 +1 -3.05921009 +1 3.31576913 +1 -0.1330 H 1.36843495 +1 -4.08492624 +1 3.28822634 +1 0.1624 C 0.79019838 +1 -2.36642814 +1 2.12269093 +1 0.0641 C 1.07461261 +1 -3.00957029 +1 0.76367883 +1 0.4662 C -3.73950600 +1 -2.16969669 +1 -3.53280963 +1 0.4800 C -3.10050101 +1 -3.39349342 +1 -4.21694786 +1 0.0758 H 0.94160000 +1 -2.84794426 +1 -1.69616649 +1 0.3405 H 1.99308192 +1 -2.07866129 +1 -2.50986391 +1 0.2632 C 1.44384265 +1 1.33234032 +1 -2.85148268 +1 0.5098 C 2.16306699 +1 0.83670178 +1 -4.07564708 +1 0.0763 C -1.66944284 +1 1.84678950 +1 -4.61982063 +1 0.4662 C -1.38475851 +1 1.20372646 +1 -5.97879686 +1 0.0641 C 0.25472980 +1 -3.99963425 +1 -5.56292759 +1 -0.0230 H 0.54912161 +1 -4.58969754 +1 -6.46133762 +1 0.0865 H 0.91097481 +1 -4.37226763 +1 -4.73757871 +1 0.1254 C -1.18119311 +1 -4.24586926 +1 -5.18612086 +1 0.0755 C -1.81849336 +1 -5.43196725 +1 -5.51832747 +1 -0.1778 H -1.28774352 +1 -6.23024617 +1 -6.04264285 +1 0.1267 C -3.15847800 +1 -5.59107609 +1 -5.15676825 +1 -0.0114 H -3.67978471 +1 -6.52574625 +1 -5.38734768 +1 0.1166 C -3.81583579 +1 -4.55515654 +1 -4.51712752 +1 -0.1288 H -4.87119235 +1 -4.62066746 +1 -4.23070905 +1 0.1574 C 1.93128215 +1 -2.28400392 +1 -5.97712148 +1 -0.0189 H 2.25459596 +1 -2.52642776 +1 -7.01782302 +1 0.0882 H 2.53439061 +1 -2.97693876 +1 -5.33635920 +1 0.1150 C 2.34769154 +1 -0.89223359 +1 -5.59328519 +1 0.1004 C 3.46883027 +1 -0.30568907 +1 -6.17985957 +1 -0.1753 H 3.98797734 +1 -0.79331705 +1 -7.00923624 +1 0.1314 C 3.93037501 +1 0.90583068 +1 -5.67586550 +1 -0.0060 H 4.80684987 +1 1.39077681 +1 -6.11886176 +1 0.1243 C 3.28352996 +1 1.48181558 +1 -4.58868757 +1 -0.1093 H 3.63958032 +1 2.40893425 +1 -4.12426443 +1 0.1657 C -0.26352365 +1 -2.13837855 +1 -7.05449901 +1 -0.0198 H -1.20880755 +1 -2.72512229 +1 -7.17209458 +1 0.1165 H 0.33577371 +1 -2.41482222 +1 -7.95544336 +1 0.0861 C -0.65327050 +1 -0.68428488 +1 -7.10539154 +1 0.0981 C -0.80026194 +1 -0.05134845 +1 -8.33745957 +1 -0.1849 H -0.56210090 +1 -0.57078708 +1 -9.26926342 +1 0.1290 C -1.27134408 +1 1.25845904 +1 -8.36521834 +1 -0.0083 H -1.40255275 +1 1.77606197 +1 -9.32130956 +1 0.1201 C -1.57652556 +1 1.89675027 +1 -7.17180476 +1 -0.1330 H -1.96240874 +1 2.92249585 +1 -7.14419474 +1 0.1624