SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:00:33 2021
No. of days remaining = 365
Empirical Formula: Zn32 S32 = 64 atoms
MERS=(4,4,4) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc sulfide, Sphalerite form (ZnS)
H=-49.2 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1313.91179 KCAL/MOL = -5497.40693 KJ/MOL
H.o.F. per unit cell = -41.05974 KCAL, for 32 unit cells, unit cell = Zn1 S1
TOTAL ENERGY = -6627.63585 EV
ELECTRONIC ENERGY = -15106935.62615 EV
CORE-CORE REPULSION = 15100307.99030 EV
VOLUME OF UNIT CELL = 19.400 CUBIC ANGSTROMS
DENSITY = 4.170 GRAMS/CC
A = 2.688 ANGSTROMS
B = 2.687 ANGSTROMS
C = 2.687 ANGSTROMS
ALPHA = 89.999 DEGREES
BETA = 89.985 DEGREES
GAMMA = 89.973 DEGREES
VOLUME OF CLUSTER = 1241.59855 ANGSTROMS**3 = 747.708 CM**3/MOLE
GRADIENT NORM = 4.44775 = 0.55597 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.244508 EV
HOMO LUMO ENERGIES (EV) = -7.245 -4.777
MOLECULAR WEIGHT = 3118.0800
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.11 GPa
Tv( 66) Pressure: 0.13 GPa
Tv( 67) Pressure: 0.10 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 11 MINUTES AND 45.734 SECONDS
COMPUTATION TIME = 11 MINUTES AND 34.444 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,4,4) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zinc sulfide, Sphalerite form (ZnS)
H=-49.2 hr=crc05
Zn -0.06983838 +1 -0.00414534 +1 -0.00179761 +1
S 2.25835942 +1 -0.00717622 +1 -0.00333193 +1
Zn -3.17251835 +1 4.38307679 +1 -0.00157339 +1
S -0.84464736 +1 4.38269288 +1 -0.00138370 +1
Zn -3.17053403 +1 1.09392365 +1 1.90041860 +1
S -0.84461288 +1 1.09270161 +1 1.89970846 +1
Zn -6.27513532 +1 5.48286137 +1 1.89921860 +1
S -3.94872952 +1 5.47961483 +1 1.90006045 +1
Zn -3.17108529 +1 -2.19605297 +1 3.79752846 +1
S -0.84504141 +1 -2.19759252 +1 3.79973495 +1
Zn -6.27410410 +1 2.19053790 +1 3.79832014 +1
S -3.94865073 +1 2.19035032 +1 3.80097652 +1
Zn -6.27188346 +1 -1.09782047 +1 5.69820536 +1
S -3.94648591 +1 -1.09981135 +1 5.69839765 +1
Zn -9.37684967 +1 3.29035576 +1 5.69508078 +1
S -7.05065667 +1 3.28827706 +1 5.69797969 +1
Zn -3.17123519 +1 1.09243398 +1 -1.90441974 +1
S -0.84581280 +1 1.09101064 +1 -1.90427383 +1
Zn -6.27449329 +1 5.48206682 +1 -1.90233987 +1
S -3.94842525 +1 5.47755200 +1 -1.90515974 +1
Zn -3.17370212 +1 -2.19907456 +1 -0.00252247 +1
S -0.84818394 +1 -2.19956590 +1 -0.00343993 +1
Zn -6.27512011 +1 2.19090502 +1 -0.00227794 +1
S -3.94958861 +1 2.18744418 +1 -0.00280604 +1
Zn -6.27412554 +1 -1.10171597 +1 1.89662656 +1
S -3.94960686 +1 -1.10157694 +1 1.89744112 +1
Zn -9.37712190 +1 3.28668367 +1 1.89732209 +1
S -7.05249336 +1 3.28651632 +1 1.89823077 +1
Zn -6.27405454 +1 -4.38885513 +1 3.79722165 +1
S -3.94886591 +1 -4.39072455 +1 3.79398002 +1
Zn -9.37436238 +1 -0.00164892 +1 3.79502938 +1
S -7.05023556 +1 -0.00393477 +1 3.79563274 +1
Zn -3.17094314 +1 -2.19786618 +1 -3.80064062 +1
S -0.84565178 +1 -2.20033843 +1 -3.80556035 +1
Zn -6.27385557 +1 2.19111200 +1 -3.80126298 +1
S -3.94938188 +1 2.18840512 +1 -3.80544527 +1
Zn -6.27436491 +1 -1.09999817 +1 -1.90035774 +1
S -3.95025878 +1 -1.10237285 +1 -1.90333383 +1
Zn -9.37691228 +1 3.28682787 +1 -1.90039149 +1
S -7.05270052 +1 3.28675637 +1 -1.90306213 +1
Zn -6.27483400 +1 -4.39285483 +1 -0.00136616 +1
S -3.95092698 +1 -4.39444843 +1 -0.00327622 +1
Zn -9.37840824 +1 -0.00302810 +1 -0.00136330 +1
S -7.05476685 +1 -0.00401445 +1 -0.00219702 +1
Zn -9.37503165 +1 -3.29215857 +1 1.89727258 +1
S -7.05186251 +1 -3.29512557 +1 1.89535719 +1
Zn -12.47849807 +1 1.09583777 +1 1.89827872 +1
S -10.15500995 +1 1.09353654 +1 1.89584317 +1
Zn -6.26955679 +1 -1.09895352 +1 -5.69877760 +1
S -3.94509917 +1 -1.10201178 +1 -5.70146400 +1
Zn -9.37502272 +1 3.28944152 +1 -5.69901069 +1
S -7.04965715 +1 3.28655583 +1 -5.70184827 +1
Zn -6.27110174 +1 -4.38808604 +1 -3.79953948 +1
S -3.94658180 +1 -4.39179637 +1 -3.80006822 +1
Zn -9.37353100 +1 -0.00140866 +1 -3.79814666 +1
S -7.04968346 +1 -0.00239511 +1 -3.79974306 +1
Zn -9.37269263 +1 -3.29217347 +1 -1.89912076 +1
S -7.04942863 +1 -3.29406148 +1 -1.89894326 +1
Zn -12.47711571 +1 1.09591137 +1 -1.89957215 +1
S -10.15353972 +1 1.09398191 +1 -1.89930934 +1
Zn -9.37456266 +1 -6.58238797 +1 -0.00077263 +1
S -7.04983987 +1 -6.58579975 +1 -0.00186624 +1
Zn -12.47547726 +1 -2.19304910 +1 -0.00076047 +1
S -10.15203554 +1 -2.19558690 +1 -0.00122878 +1
Tv -6.20723166 +1 8.77753905 +1 0.00049524 +1
Tv -6.20690802 +1 -4.38357313 +1 7.59964506 +1
Tv -6.20651223 +1 -4.38524150 +1 -7.59839074 +1