SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:16:38 2021
No. of days remaining = 364
Empirical Formula: Zn36 S36 = 72 atoms
MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Wurtzite (ZnS)
H=-46.0 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1488.17058 KCAL/MOL = -6226.50569 KJ/MOL
H.o.F. per unit cell = -41.33807 KCAL, for 36 unit cells, unit cell = Zn1 S1
TOTAL ENERGY = -7456.51891 EV
ELECTRONIC ENERGY = -28199899.56421 EV
CORE-CORE REPULSION = 28192443.04530 EV
VOLUME OF UNIT CELL = 77.908 CUBIC ANGSTROMS
DENSITY = 4.154 GRAMS/CC
A = 3.750 ANGSTROMS
B = 3.748 ANGSTROMS
C = 6.394 ANGSTROMS
ALPHA = 90.024 DEGREES
BETA = 90.036 DEGREES
GAMMA = 60.108 DEGREES
VOLUME OF CLUSTER = 1402.34550 ANGSTROMS**3 = 844.512 CM**3/MOLE
GRADIENT NORM = 3.10922 = 0.36643 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 7.329219 EV
HOMO LUMO ENERGIES (EV) = -7.329 -4.542
MOLECULAR WEIGHT = 3507.8400
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.10 GPa
Tv( 74) Pressure: -0.01 GPa
Tv( 75) Pressure: -0.00 GPa
SCF CALCULATIONS = 3
WALL-CLOCK TIME = 3 MINUTES AND 7.090 SECONDS
COMPUTATION TIME = 3 MINUTES AND 3.866 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Wurtzite (ZnS)
H=-46.0 hr=crc05
Zn 0.11959265 +1 0.08606473 +1 0.07331929 +1
S 0.11651419 +1 0.08173963 +1 2.40271222 +1
Zn 1.99618844 +1 1.16019915 +1 3.27160585 +1
S 2.00026364 +1 1.15996198 +1 -0.79266878 +1
Zn 3.86964619 +1 0.06729394 +1 0.08034465 +1
S 3.86094638 +1 0.05846727 +1 2.40894934 +1
Zn 5.73846443 +1 1.13796458 +1 3.27487747 +1
S 5.74777336 +1 1.14508704 +1 -0.78741413 +1
Zn 7.61198816 +1 0.04583111 +1 0.08547026 +1
S 7.60830289 +1 0.04050336 +1 2.41482410 +1
Zn 9.48534740 +1 1.11833160 +1 3.28395141 +1
S 9.49106572 +1 1.12542808 +1 -0.78078436 +1
Zn 1.99426412 +1 3.32660119 +1 0.07560088 +1
S 1.98568043 +1 3.32642147 +1 2.40484920 +1
Zn 3.86194045 +1 4.40435308 +1 3.27405976 +1
S 3.87164302 +1 4.40734252 +1 -0.78984340 +1
Zn 5.73991212 +1 3.31221537 +1 0.08128485 +1
S 5.72891699 +1 3.30499480 +1 2.41034249 +1
Zn 7.60661151 +1 4.38217742 +1 3.28288003 +1
S 7.61995411 +1 4.39087699 +1 -0.78276479 +1
Zn 9.48364893 +1 3.29021681 +1 0.08911442 +1
S 9.47506812 +1 3.28443895 +1 2.41760779 +1
Zn 11.35241254 +1 4.35985886 +1 3.28858602 +1
S 11.36388276 +1 4.36468978 +1 -0.77667592 +1
Zn 3.85918845 +1 6.57072432 +1 0.08174986 +1
S 3.85347752 +1 6.57137009 +1 2.41073592 +1
Zn 5.73343948 +1 7.64829140 +1 3.27827741 +1
S 5.73872441 +1 7.65071239 +1 -0.78412078 +1
Zn 7.60830908 +1 6.55743707 +1 0.08529182 +1
S 7.59998481 +1 6.54842277 +1 2.41400787 +1
Zn 9.47779376 +1 7.62388987 +1 3.28813723 +1
S 9.49079318 +1 7.63198333 +1 -0.77734773 +1
Zn 11.35356785 +1 6.52907293 +1 0.09275470 +1
S 11.34441074 +1 6.52620006 +1 2.42164200 +1
Zn 13.21799258 +1 7.60643650 +1 3.29283731 +1
S 13.23170809 +1 7.60930986 +1 -0.77236005 +1
Zn 0.12139713 +1 0.08216119 +1 -6.32217734 +1
S 0.10627301 +1 0.08018665 +1 -3.99228436 +1
Zn 1.98372580 +1 1.15618845 +1 -3.12217473 +1
S 1.99788853 +1 1.16346069 +1 -7.18772968 +1
Zn 3.86780751 +1 0.07214556 +1 -6.31623606 +1
S 3.85288770 +1 0.05724000 +1 -3.98639645 +1
Zn 5.73020045 +1 1.13421998 +1 -3.11636243 +1
S 5.74910276 +1 1.14548099 +1 -7.18383871 +1
Zn 7.61180481 +1 0.04419920 +1 -6.30890860 +1
S 7.59891562 +1 0.03747564 +1 -3.97915843 +1
Zn 9.47544049 +1 1.11724903 +1 -3.11004008 +1
S 9.49178319 +1 1.12022690 +1 -7.17560843 +1
Zn 1.99270268 +1 3.33026539 +1 -6.32066429 +1
S 1.98490809 +1 3.32315111 +1 -3.99131058 +1
Zn 3.85966391 +1 4.40195339 +1 -3.11941612 +1
S 3.87305755 +1 4.40468948 +1 -7.18483272 +1
Zn 5.74165654 +1 3.31083458 +1 -6.31283338 +1
S 5.72779582 +1 3.30146513 +1 -3.98373290 +1
Zn 7.60345484 +1 4.38121281 +1 -3.11186247 +1
S 7.62116852 +1 4.39038073 +1 -7.17704145 +1
Zn 9.48477770 +1 3.28599130 +1 -6.30612238 +1
S 9.47120746 +1 3.28328610 +1 -3.97742863 +1
Zn 11.35251686 +1 4.35599058 +1 -3.10632499 +1
S 11.36235956 +1 4.36854749 +1 -7.17192204 +1
Zn 3.85985333 +1 6.57014477 +1 -6.31691381 +1
S 3.85422603 +1 6.56944536 +1 -3.98695331 +1
Zn 5.73062077 +1 7.64695478 +1 -3.11433044 +1
S 5.74109462 +1 7.64827236 +1 -7.18203782 +1
Zn 7.60919086 +1 6.55681253 +1 -6.30762974 +1
S 7.59788053 +1 6.54723607 +1 -3.97812386 +1
Zn 9.47829818 +1 7.62203849 +1 -3.10646950 +1
S 9.48685928 +1 7.63517550 +1 -7.17280212 +1
Zn 11.34954976 +1 6.53354464 +1 -6.30078567 +1
S 11.34597374 +1 6.52357861 +1 -3.97160712 +1
Zn 13.22137249 +1 7.60248117 +1 -3.10206669 +1
S 13.23020464 +1 7.61012299 +1 -7.16717449 +1
Tv 11.24971980 +1 -0.03517236 +1 0.01568790 +1
Tv 5.63372891 +1 9.72995136 +1 0.00800486 +1
Tv 0.00983384 +1 -0.00146044 +1 -12.78841450 +1