SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 09:02:26 2021 No. of days remaining = 364 Empirical Formula: Zr16 I48 = 64 atoms MERS=(2,2,2) UHF MS=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Zirconium(iii) triiodide (ZrI3) h=-95 hr=nist GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1323.11791 KCAL/MOL = -5535.92535 KJ/MOL H.o.F. per unit cell = -82.69487 KCAL, for 16 unit cells, unit cell = Zr1 I3 TOTAL ENERGY = -11767.58014 EV ELECTRONIC ENERGY = -28275789.30688 EV CORE-CORE REPULSION = 28264021.72674 EV VOLUME OF UNIT CELL = 369.227 CUBIC ANGSTROMS DENSITY = 4.245 GRAMS/CC A = 7.470 ANGSTROMS B = 7.544 ANGSTROMS C = 7.525 ANGSTROMS ALPHA = 119.463 DEGREES BETA = 90.064 DEGREES GAMMA = 89.867 DEGREES VOLUME OF CLUSTER = 2953.81406 ANGSTROMS**3 = 1778.827 CM**3/MOLE GRADIENT NORM = 12.31595 = 1.53949 PER ATOM (SZ) = 8.000000 (S**2) = 72.035605 NO. OF ALPHA ELECTRONS = 208 NO. OF BETA ELECTRONS = 192 IONIZATION POTENTIAL = 5.451420 EV ALPHA SOMO LUMO (EV) = -5.451 -1.063 BETA SOMO LUMO (EV) = -8.006 -1.030 MOLECULAR WEIGHT = 7550.9360 Pressure required to constrain translation vectors Tv( 65) Pressure: 0.28 GPa Tv( 66) Pressure: -0.11 GPa Tv( 67) Pressure: 0.05 GPa SCF CALCULATIONS = 20 WALL-CLOCK TIME = 21 MINUTES AND 59.354 SECONDS COMPUTATION TIME = 21 MINUTES AND 36.533 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,2,2) UHF MS=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Zirconium(iii) triiodide (ZrI3) h=-95 hr=nist Zr -0.29862760 +1 -0.03320489 +1 0.12867050 +1 I 1.55146125 +1 2.71012931 +1 0.21244558 +1 I -2.11106187 +1 1.31887414 +1 -2.26886869 +1 I 1.51312299 +1 -1.54710999 +1 -2.20163260 +1 I -2.15341105 +1 -2.73655924 +1 0.27261699 +1 I 1.61176468 +1 -1.36372405 +1 2.43020200 +1 I -2.24547007 +1 1.14747667 +1 2.49518258 +1 Zr -4.07637994 +1 -0.07237009 +1 0.03685600 +1 Zr 7.12391023 +1 -0.07046242 +1 0.11369530 +1 I 8.98774674 +1 2.66443704 +1 0.22157622 +1 I 5.34876645 +1 1.35626569 +1 -2.28742351 +1 I 8.97044283 +1 -1.52998335 +1 -2.21829225 +1 I 5.24253883 +1 -2.74455612 +1 0.29125394 +1 I 9.01965553 +1 -1.37291004 +1 2.44096492 +1 I 5.23436520 +1 1.14847922 +1 2.51390780 +1 Zr 3.41256252 +1 -0.02793446 +1 0.05808400 +1 Zr -0.30939476 +1 -3.76368936 +1 -6.31355633 +1 I 1.58081794 +1 -1.05611349 +1 -6.42228769 +1 I -2.15508628 +1 -2.57724749 +1 -8.76488708 +1 I 1.55114170 +1 -5.10575834 +1 -8.68011278 +1 I -2.16139091 +1 -6.48196896 +1 -6.31784413 +1 I 1.56406527 +1 -5.30929594 +1 -4.07519926 +1 I -2.24358040 +1 -2.44639699 +1 -3.97696508 +1 Zr -4.07319507 +1 -3.80151364 +1 -6.38289906 +1 Zr 7.11069806 +1 -3.73456524 +1 -6.31186709 +1 I 9.02201936 +1 -1.04622508 +1 -6.41647542 +1 I 5.26681550 +1 -2.59039935 +1 -8.76937949 +1 I 8.95051085 +1 -5.11940075 +1 -8.65947352 +1 I 5.30159130 +1 -6.48257473 +1 -6.31548608 +1 I 8.98913008 +1 -5.30412767 +1 -4.10277767 +1 I 5.23622482 +1 -2.40999341 +1 -3.91831086 +1 Zr 3.41869354 +1 -3.78707786 +1 -6.32561881 +1 Zr -0.34106444 +1 7.37849554 +1 0.06146592 +1 I 1.54438073 +1 10.07029062 +1 0.09472845 +1 I -2.20628797 +1 8.88926081 +1 -2.18735638 +1 I 1.49090254 +1 6.02909842 +1 -2.35866367 +1 I -2.21629363 +1 4.66305070 +1 0.14301867 +1 I 1.53471577 +1 6.21881049 +1 2.50508670 +1 I -2.23518746 +1 8.71624746 +1 2.39733008 +1 Zr -4.10959458 +1 7.37797167 +1 0.05252862 +1 Zr 7.08308615 +1 7.37235437 +1 0.05785513 +1 I 8.93199496 +1 10.08831617 +1 0.07231423 +1 I 5.23247039 +1 8.93273493 +1 -2.19417019 +1 I 8.97693543 +1 6.04798093 +1 -2.30222727 +1 I 5.25338080 +1 4.62502935 +1 0.17292942 +1 I 8.94465660 +1 6.20325982 +1 2.50725369 +1 I 5.20726284 +1 8.70790335 +1 2.39038646 +1 Zr 3.37940726 +1 7.34195798 +1 0.02866449 +1 Zr -0.26185353 +1 3.66458416 +1 -6.31034403 +1 I 1.60178945 +1 6.36492696 +1 -6.56839035 +1 I -2.07830417 +1 4.98998843 +1 -8.69694033 +1 I 1.59332786 +1 2.46948408 +1 -8.75372773 +1 I -2.12951322 +1 0.94498767 +1 -6.46528342 +1 I 1.65158613 +1 2.23885961 +1 -3.96990738 +1 I -2.21762838 +1 5.12002254 +1 -4.07030131 +1 Zr -4.03971130 +1 3.65487574 +1 -6.41812830 +1 Zr 7.14296678 +1 3.66920131 +1 -6.30149855 +1 I 9.00451490 +1 6.35414076 +1 -6.54377802 +1 I 5.33849451 +1 4.97374334 +1 -8.69292952 +1 I 8.97685753 +1 2.45406626 +1 -8.74621920 +1 I 5.30321299 +1 0.91718365 +1 -6.47240594 +1 I 9.09046672 +1 2.28154138 +1 -3.98819024 +1 I 5.25560325 +1 5.16088310 +1 -3.99684383 +1 Zr 3.45592960 +1 3.66803504 +1 -6.35464835 +1 Tv 14.94028318 +1 0.01857350 +1 0.03351195 +1 Tv 0.07358214 +1 -7.51221896 +1 -13.08370819 +1 Tv -0.03536170 +1 15.05042704 +1 -0.10518442 +1