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