SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 22:52:17 2021
No. of days remaining = 365
Empirical Formula: Zn32 Se32 = 64 atoms
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Stilleite (ZnSe)
h=-39.0 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1748.08129 KCAL/MOL = -7313.97211 KJ/MOL
H.o.F. per unit cell = -54.62754 KCAL, for 32 unit cells, unit cell = Zn1 Se1
TOTAL ENERGY = -6074.97145 EV
ELECTRONIC ENERGY = -15056532.29616 EV
CORE-CORE REPULSION = 15050457.32471 EV
VOLUME OF UNIT CELL = 21.490 CUBIC ANGSTROMS
DENSITY = 5.577 GRAMS/CC
A = 5.568 ANGSTROMS
B = 5.562 ANGSTROMS
C = 5.552 ANGSTROMS
ALPHA = 90.628 DEGREES
BETA = 89.327 DEGREES
GAMMA = 89.340 DEGREES
VOLUME OF CLUSTER = 1375.33423 ANGSTROMS**3 = 828.245 CM**3/MOLE
GRADIENT NORM = 3.90702 = 0.48838 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.556534 EV
HOMO LUMO ENERGIES (EV) = -8.557 -5.921
MOLECULAR WEIGHT = 4618.8800
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.11 GPa
Tv( 66) Pressure: 0.12 GPa
Tv( 67) Pressure: 0.02 GPa
SCF CALCULATIONS = 5
WALL-CLOCK TIME = 31.734 SECONDS
COMPUTATION TIME = 31.189 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Stilleite (ZnSe)
h=-39.0 hr=crc05
Zn 0.05633170 +1 -0.02369684 +1 -0.00860419 +1
Se 2.46383086 +1 -0.04669682 +1 -0.01019958 +1
Zn -3.20819302 +1 4.48292727 +1 -0.01944229 +1
Se -0.80100521 +1 4.46178234 +1 -0.02115859 +1
Zn -3.17833146 +1 1.12280287 +1 1.96800785 +1
Se -0.77219532 +1 1.09070507 +1 1.96088833 +1
Zn -6.44268721 +1 5.62990395 +1 1.95719151 +1
Se -4.03598645 +1 5.59509058 +1 1.95034856 +1
Zn -3.15067443 +1 -2.24205889 +1 3.95489750 +1
Se -0.74335918 +1 -2.27789537 +1 3.94845500 +1
Zn -6.41527996 +1 2.26466555 +1 3.94327508 +1
Se -4.00882371 +1 2.23120793 +1 3.93627245 +1
Zn -6.38440922 +1 -1.10461379 +1 5.92689123 +1
Se -3.97712270 +1 -1.12964484 +1 5.92359371 +1
Zn -9.65048002 +1 3.40131343 +1 5.91684809 +1
Se -7.24196703 +1 3.37470176 +1 5.91212814 +1
Zn -3.17475690 +1 1.11768610 +1 -1.98730178 +1
Se -0.76887625 +1 1.08320233 +1 -1.98423075 +1
Zn -6.44078670 +1 5.62391066 +1 -1.99912880 +1
Se -4.03351000 +1 5.58889901 +1 -1.99533476 +1
Zn -3.15009004 +1 -2.25071208 +1 0.00023122 +1
Se -0.74128976 +1 -2.29472274 +1 -0.00077300 +1
Zn -6.41350559 +1 2.25610189 +1 -0.01071139 +1
Se -4.00778208 +1 2.21393860 +1 -0.01292356 +1
Zn -6.38209357 +1 -1.10167316 +1 1.97603430 +1
Se -3.97667163 +1 -1.14796451 +1 1.97332298 +1
Zn -9.64681614 +1 3.40395086 +1 1.96541902 +1
Se -7.24062923 +1 3.35823853 +1 1.96179578 +1
Zn -6.35706688 +1 -4.47888839 +1 3.96011171 +1
Se -3.94658964 +1 -4.51515340 +1 3.96160072 +1
Zn -9.62154275 +1 0.02855919 +1 3.94829175 +1
Se -7.21364956 +1 -0.00639986 +1 3.94911993 +1
Zn -3.14454330 +1 -2.25485069 +1 -3.95590991 +1
Se -0.73480370 +1 -2.29046529 +1 -3.95117000 +1
Zn -6.40865300 +1 2.25222513 +1 -3.96726773 +1
Se -4.00142031 +1 2.21841312 +1 -3.96183053 +1
Zn -6.37806567 +1 -1.10896849 +1 -1.97817681 +1
Se -3.97082853 +1 -1.15369444 +1 -1.97954215 +1
Zn -9.64345317 +1 3.39702916 +1 -1.98932062 +1
Se -7.23591699 +1 3.35213290 +1 -1.99046373 +1
Zn -6.35229951 +1 -4.47478047 +1 0.00748672 +1
Se -3.94274291 +1 -4.52148750 +1 0.00785874 +1
Zn -9.61482896 +1 0.03269282 +1 -0.00392209 +1
Se -7.20847464 +1 -0.01288440 +1 -0.00327111 +1
Zn -9.58493719 +1 -3.33655910 +1 1.98013435 +1
Se -7.17622180 +1 -3.37447040 +1 1.98297364 +1
Zn -12.85057287 +1 1.16924098 +1 1.96941780 +1
Se -10.44219150 +1 1.13142526 +1 1.97086490 +1
Zn -6.37412141 +1 -1.12557256 +1 -5.92891430 +1
Se -3.96565348 +1 -1.14934623 +1 -5.92941237 +1
Zn -9.63980606 +1 3.37973856 +1 -5.94240118 +1
Se -7.23069146 +1 3.35523890 +1 -5.94050996 +1
Zn -6.35038386 +1 -4.49439918 +1 -3.94324206 +1
Se -3.93859699 +1 -4.52735621 +1 -3.94652603 +1
Zn -9.61292206 +1 0.01345514 +1 -3.95324980 +1
Se -7.20387385 +1 -0.01872753 +1 -3.95646396 +1
Zn -9.58195698 +1 -3.34341803 +1 -1.96572532 +1
Se -7.17267634 +1 -3.38097660 +1 -1.97141572 +1
Zn -12.84628109 +1 1.16213350 +1 -1.97749753 +1
Se -10.43784358 +1 1.12493478 +1 -1.98206726 +1
Zn -9.55662594 +1 -6.72307581 +1 0.01682937 +1
Se -7.14456029 +1 -6.74873675 +1 0.01569897 +1
Zn -12.82017279 +1 -2.21521984 +1 0.00593542 +1
Se -10.40967602 +1 -2.23925701 +1 0.00502354 +1
Tv -6.52762866 +1 9.02149966 +1 -0.02398764 +1
Tv -6.41443495 +1 -4.46196324 +1 7.91866869 +1
Tv -6.39992415 +1 -4.49067695 +1 -7.88567244 +1