SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 18:29:06 2010 Empirical Formula: C64 H32 N16 Pr = 113 atoms PM3 SPARKLES CHARGE=3 BFGS GNORM=0.25 XYZ Praseodymium complex, CCDC: KOBRUO PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 975.31222 KCAL = 4080.70633 KJ TOTAL ENERGY = -10682.88318 EV ELECTRONIC ENERGY = -177038.60271 EV CORE-CORE REPULSION = 166355.71954 EV GRADIENT NORM = 0.23429 DIPOLE = 0.01438 DEBYE POINT GROUP: D4 NO. OF FILLED LEVELS = 184 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 16.205422 EV HOMO LUMO ENERGIES (EV) = -16.205-10.071 MOLECULAR WEIGHT = 1165.972 COSMO AREA = 796.38 SQUARE ANGSTROMS COSMO VOLUME = 1156.64 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 110 H 91 15.87117 H 87 H 112 15.64861 H 96 H 107 13.44751 SCF CALCULATIONS = 588 COMPUTATION TIME = 7 MINUTES AND 7.247 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLES CHARGE=3 BFGS GNORM=0.25 XYZ Praseodymium complex, CCDC: KOBRUO Pr 0.02522989 +1 0.00895809 +1 -0.02841269 +1 3.0000 N 2.54582650 +1 -0.00413859 +1 0.15995211 +1 -0.7059 N -1.91962313 +1 1.61315944 +1 -0.21105414 +1 -0.7062 N 0.87284511 +1 -2.31630205 +1 -0.54279301 +1 -0.7060 N -2.11390588 +1 -1.23776235 +1 0.48112801 +1 -0.7056 N 0.97483173 +1 1.68754842 +1 -1.66258943 +1 -0.7062 N 0.36811989 +1 1.89976533 +1 1.61398908 +1 -0.7057 N 0.17396595 +1 -0.95206590 +1 2.30494682 +1 -0.7057 N -0.69770916 +1 -0.62580426 +1 -2.36607967 +1 -0.7059 N 3.01206878 +1 -2.37936039 +1 0.66982022 +1 -0.1465 N -3.79710478 +1 0.08845566 +1 -0.72759223 +1 -0.1461 N 3.14255086 +1 2.25375486 +1 -0.61455279 +1 -0.1465 N -0.60610738 +1 1.54811469 +1 -3.54238428 +1 -0.1464 C 3.33768259 +1 -1.10316720 +1 0.67202465 +1 0.2778 C 4.65115294 +1 -0.58256292 +1 1.07950158 +1 -0.1292 C 5.73487742 +1 -1.17492361 +1 1.68413252 +1 0.0245 C 6.89505522 +1 -0.38808919 +1 1.86414282 +1 -0.0369 C 6.94619909 +1 0.92616601 +1 1.43690007 +1 -0.0710 C 5.84082695 +1 1.53548951 +1 0.80742929 +1 0.0575 C 4.70033770 +1 0.77670092 +1 0.64339975 +1 -0.1699 C 3.40441836 +1 1.07012683 +1 0.03520905 +1 0.3487 C 2.13596938 +1 2.51859762 +1 -1.42137014 +1 0.2774 C 2.08963803 +1 3.66494701 +1 -2.34094707 +1 -0.1293 C 2.89504194 +1 4.77048404 +1 -2.48303714 +1 0.0245 C 2.60861807 +1 5.65658950 +1 -3.54605506 +1 -0.0368 C 1.56466538 +1 5.41684245 +1 -4.42069376 +1 -0.0710 C 0.74171613 +1 4.27941372 +1 -4.28512875 +1 0.0574 C 1.00784811 +1 3.41834268 +1 -3.24042682 +1 -0.1698 C 0.38793527 +1 2.16402309 +1 -2.81818770 +1 0.3490 C -1.03888779 +1 0.31065203 +1 -3.41674153 +1 0.2776 C -1.85211771 +1 -0.39012268 +1 -4.42157721 +1 -0.1291 C -2.48477350 +1 0.03979952 +1 -5.56434348 +1 0.0245 C -3.12853125 +1 -0.93328508 +1 -6.36179940 +1 -0.0368 C -3.11388123 +1 -2.27191162 +1 -6.01491102 +1 -0.0710 C -2.45725740 +1 -2.71962974 +1 -4.84966294 +1 0.0574 C -1.83982981 +1 -1.77182262 +1 -4.05961243 +1 -0.1699 C -1.07129950 +1 -1.87489672 +1 -2.82091477 +1 0.3487 C 0.15810848 +1 -3.30904702 +1 -1.31745221 +1 0.2770 C 0.70085875 +1 -4.63602334 +1 -0.99111521 +1 -0.1292 C 0.34176225 +1 -5.90433285 +1 -1.38247702 +1 0.0243 C 1.14369138 +1 -6.97879923 +1 -0.93569808 +1 -0.0369 C 2.25724966 +1 -6.76424829 +1 -0.14420725 +1 -0.0711 C 2.63548617 +1 -5.46440990 +1 0.25204906 +1 0.0573 C 1.84734689 +1 -4.41306928 +1 -0.16875710 +1 -0.1696 C 1.94490393 +1 -2.96884328 +1 0.03328537 +1 0.3488 C -3.22990867 +1 1.27690665 +1 -0.72798255 +1 0.2770 C -1.89271337 +1 2.98760812 +1 -0.08154219 +1 0.3488 C 0.00538355 +1 3.28241714 +1 1.38125522 +1 0.2775 C 1.12313282 +1 1.88430012 +1 2.76998099 +1 0.3488 C 1.03895778 +1 -0.45641731 +1 3.35540062 +1 0.2768 C -0.33651150 +1 -2.15344834 +1 2.75479707 +1 0.3486 C -2.20102762 +1 -2.46053235 +1 1.25230784 +1 0.2772 C -3.35595521 +1 -1.04872421 +1 -0.09157243 +1 0.3488 N -0.93663536 +1 3.72672175 +1 0.57538573 +1 -0.1463 N -0.74082641 +1 -3.08327011 +1 -2.25296690 +1 -0.1464 N -1.36540753 +1 -2.86699481 +1 2.18548527 +1 -0.1462 N 1.49679798 +1 0.77120864 +1 3.48675298 +1 -0.1462 C -3.90401496 +1 2.51850127 +1 -1.13570394 +1 -0.1289 C -3.07401295 +1 3.59329671 +1 -0.69256853 +1 -0.1698 C 0.77210076 +1 4.12908259 +1 2.30733668 +1 -0.1291 C 1.44582305 +1 3.24248114 +1 3.20185748 +1 -0.1701 C 1.22004059 +1 -1.52139856 +1 4.35303669 +1 -0.1289 C 0.32432283 +1 -2.57277421 +1 3.98903717 +1 -0.1698 C -3.46933710 +1 -3.12901144 +1 0.92632640 +1 -0.1292 C -4.20811525 +1 -2.21863654 +1 0.11044722 +1 -0.1698 C -5.11282945 +1 2.75832518 +1 -1.74572680 +1 0.0242 C -3.46487750 +1 4.90660394 +1 -0.85405715 +1 0.0574 C 0.85917301 +1 5.49310434 +1 2.45828175 +1 0.0245 C 2.19892209 +1 3.72761624 +1 4.25122250 +1 0.0576 C 1.98660281 +1 -1.60258420 +1 5.49181908 +1 0.0242 C 0.19430961 +1 -3.69993474 +1 4.77400737 +1 0.0573 C -4.00629999 +1 -4.33450134 +1 1.31271866 +1 0.0243 C -5.48919354 +1 -2.51629136 +1 -0.30631056 +1 0.0575 C -5.50044443 +1 4.10570431 +1 -1.92342593 +1 -0.0368 C -4.70136770 +1 5.14726318 +1 -1.48845241 +1 -0.0711 C 1.64418490 +1 5.98473009 +1 3.52580741 +1 -0.0366 C 2.29241503 +1 5.12745521 +1 4.39611125 +1 -0.0711 C 1.86085318 +1 -2.76630716 +1 6.28380602 +1 -0.0369 C 0.98990367 +1 -3.78252461 +1 5.93578540 +1 -0.0711 C -5.31239484 +1 -4.64152187 +1 0.86881345 +1 -0.0369 C -6.03194478 +1 -3.75786221 +1 0.08537263 +1 -0.0710 H 5.71385312 +1 -2.22147546 +1 2.01206439 +1 0.1361 H 7.77274230 +1 -0.84095005 +1 2.34620647 +1 0.1387 H 7.86506700 +1 1.51193559 +1 1.57993365 +1 0.1411 H 5.89675521 +1 2.57427917 +1 0.45876219 +1 0.1353 H 3.73691364 +1 4.96369204 +1 -1.80673916 +1 0.1362 H 3.23898191 +1 6.54710300 +1 -3.67814641 +1 0.1388 H 1.37108276 +1 6.11699402 +1 -5.24537596 +1 0.1411 H -0.07472014 +1 4.09097155 +1 -4.99338215 +1 0.1353 H -2.48997469 +1 1.09609261 +1 -5.86018596 +1 0.1361 H -3.64129169 +1 -0.61204381 +1 -7.27924286 +1 0.1387 H -3.61464816 +1 -3.00864381 +1 -6.65848096 +1 0.1410 H -2.43845730 +1 -3.78586697 +1 -4.59159711 +1 0.1353 H -0.52904038 +1 -6.08682205 +1 -2.02406718 +1 0.1361 H 0.87456901 +1 -8.00128407 +1 -1.23534256 +1 0.1387 H 2.86924809 +1 -7.61763923 +1 0.17984520 +1 0.1410 H 3.52912227 +1 -5.30419179 +1 0.86817476 +1 0.1353 H -5.76440006 +1 1.94157316 +1 -2.07979960 +1 0.1361 H -2.84522946 +1 5.73989203 +1 -0.49970564 +1 0.1353 H 0.33647548 +1 6.18359982 +1 1.78505690 +1 0.1362 H 2.70517939 +1 3.05583739 +1 4.95567871 +1 0.1353 H 2.66878784 +1 -0.79645292 +1 5.78870383 +1 0.1361 H -0.50431928 +1 -4.50516544 +1 4.51470035 +1 0.1353 H -3.45326385 +1 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