SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:58:08 2021
No. of days remaining = 364
Empirical Formula: Zn54 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc (Zn) (ICSD 653504) hcp
h=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 1046.07879 KCAL/MOL = 4376.79367 KJ/MOL
H.o.F. per unit cell = 19.37183 KCAL, for 54 unit cells, unit cell = Zn1
TOTAL ENERGY = -1484.47148 EV
ELECTRONIC ENERGY = -2216659.50708 EV
CORE-CORE REPULSION = 2215175.03561 EV
VOLUME OF UNIT CELL = 70.684 CUBIC ANGSTROMS
DENSITY = 3.072 GRAMS/CC
A = 6.766 ANGSTROMS
B = 3.435 ANGSTROMS
C = 3.152 ANGSTROMS
ALPHA = 105.229 DEGREES
BETA = 89.870 DEGREES
GAMMA = 89.991 DEGREES
VOLUME OF CLUSTER = 1908.46482 ANGSTROMS**3 = 1149.304 CM**3/MOLE
GRADIENT NORM = 3.92894 = 0.53466 PER ATOM
NO. OF FILLED LEVELS = 54
IONIZATION POTENTIAL = -0.554900 EV
HOMO LUMO ENERGIES (EV) = 0.555 4.873
MOLECULAR WEIGHT = 3530.5200
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.00 GPa
Tv( 56) Pressure: 0.05 GPa
Tv( 57) Pressure: -0.05 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 4.189 SECONDS
COMPUTATION TIME = 4.095 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc (Zn) (ICSD 653504) hcp
h=0 hr=element
Zn -0.98938351 +1 -0.72663594 +1 1.93029540 +1
Zn -3.92624069 +1 -2.39247274 +1 2.09446991 +1
Zn 4.88465125 +1 2.59545279 +1 1.61598310 +1
Zn 1.93681161 +1 0.94692395 +1 1.75651448 +1
Zn 10.76907633 +1 5.93472038 +1 1.24985245 +1
Zn 7.82830294 +1 4.27330541 +1 1.43895045 +1
Zn -2.01424287 +1 0.88210527 +1 -0.79904348 +1
Zn -4.96823828 +1 -0.77400945 +1 -0.60353458 +1
Zn 3.84127378 +1 4.21022440 +1 -1.08603471 +1
Zn -0.24105358 +1 4.76014789 +1 0.97482430 +1
Zn 8.58244560 +1 9.75457004 +1 0.48760125 +1
Zn 5.64138414 +1 8.10614691 +1 0.67536077 +1
Zn -4.22976973 +1 4.69379976 +1 -1.54909848 +1
Zn -7.17128982 +1 3.04139958 +1 -1.37397982 +1
Zn 1.67009019 +1 8.02873548 +1 -1.87020988 +1
Zn -1.28572297 +1 6.37309206 +1 -1.72784533 +1
Zn 7.52803709 +1 11.37049534 +1 -2.21461961 +1
Zn 4.60026328 +1 9.70242286 +1 -2.04189275 +1
Zn 0.14884146 +1 -2.92900171 +1 -0.01798950 +1
Zn -2.77669845 +1 -4.60363593 +1 0.16318010 +1
Zn 6.02982739 +1 0.39663888 +1 -0.33479600 +1
Zn 3.07953067 +1 -1.25472920 +1 -0.18760241 +1
Zn 11.91563052 +1 3.73226595 +1 -0.69300639 +1
Zn 8.97225460 +1 2.06871301 +1 -0.49921247 +1
Zn -0.87255039 +1 -1.32227358 +1 -2.73727810 +1
Zn -3.82443728 +1 -2.98414253 +1 -2.53779473 +1
Zn 4.98727405 +1 2.01418053 +1 -3.03809466 +1
Zn 0.90935282 +1 2.55212029 +1 -0.95843814 +1
Zn 9.72130038 +1 7.55010239 +1 -1.45908790 +1
Zn 6.77028847 +1 5.88839261 +1 -1.25941597 +1
Zn -3.07501343 +1 2.49662984 +1 -3.49680934 +1
Zn -6.01811071 +1 0.83261550 +1 -3.30339742 +1
Zn 2.81725964 +1 5.82177861 +1 -3.81059367 +1
Zn -0.13437525 +1 4.16961875 +1 -3.66303911 +1
Zn 8.67407638 +1 9.16993115 +1 -4.15900518 +1
Zn 5.74832861 +1 7.49460343 +1 -3.97773474 +1
Zn 1.29607028 +1 -5.13652303 +1 -1.95394911 +1
Zn -1.63089476 +1 -6.80447360 +1 -1.78155915 +1
Zn 7.18273195 +1 -1.80630363 +1 -2.27109247 +1
Zn 4.22671264 +1 -3.46276547 +1 -2.12707892 +1
Zn 13.06988562 +1 1.52433258 +1 -2.62170281 +1
Zn 10.12697615 +1 -0.12669088 +1 -2.44673143 +1
Zn 0.25624669 +1 -3.54057611 +1 -4.67178440 +1
Zn -2.68539507 +1 -5.18822169 +1 -4.48323893 +1
Zn 6.13872591 +1 -0.19240470 +1 -4.97303082 +1
Zn 2.05552087 +1 0.35593095 +1 -2.91149848 +1
Zn 10.86523233 +1 5.33937134 +1 -3.39236605 +1
Zn 7.91168246 +1 3.68410679 +1 -3.19726347 +1
Zn -1.93033522 +1 0.29343287 +1 -5.43456592 +1
Zn -4.87122129 +1 -1.36917675 +1 -5.24636308 +1
Zn 3.96050401 +1 3.62017774 +1 -5.75430612 +1
Zn 1.01314596 +1 1.97077478 +1 -5.61292729 +1
Zn 9.82398637 +1 6.95845531 +1 -6.08997593 +1
Zn 6.88647818 +1 5.29341121 +1 -5.92683935 +1
Tv 17.65885933 +1 9.95761047 +1 -0.98442526 +1
Tv -4.31273899 +1 7.04195335 +1 -6.16593573 +1
Tv 3.43423507 +1 -6.62115018 +1 -5.81224039 +1