SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 05:50:10 2021
No. of days remaining = 364
Empirical Formula: S32 Ba32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium sulfide (BaS) (ICSD 1210822)
h=-110 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4068.22656 KCAL/MOL = -17021.45991 KJ/MOL
H.o.F. per unit cell = -127.13208 KCAL, for 32 unit cells, unit cell = S1 Ba1
TOTAL ENERGY = -6388.68620 EV
ELECTRONIC ENERGY = -14952454.55863 EV
CORE-CORE REPULSION = 14946065.87243 EV
VOLUME OF UNIT CELL = 231.919 CUBIC ANGSTROMS
DENSITY = 4.851 GRAMS/CC
A = 6.157 ANGSTROMS
B = 6.117 ANGSTROMS
C = 6.159 ANGSTROMS
ALPHA = 90.013 DEGREES
BETA = 90.574 DEGREES
GAMMA = 90.019 DEGREES
VOLUME OF CLUSTER = 1855.35349 ANGSTROMS**3 = 1117.319 CM**3/MOLE
GRADIENT NORM = 3.51803 = 0.43975 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 6.721857 EV
HOMO LUMO ENERGIES (EV) = -6.722 -2.777
MOLECULAR WEIGHT = 5420.4800
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.01 GPa
Tv( 66) Pressure: 0.02 GPa
Tv( 67) Pressure: -0.05 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 6 MINUTES AND 28.789 SECONDS
COMPUTATION TIME = 6 MINUTES AND 25.304 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium sulfide (BaS) (ICSD 1210822)
h=-110 hr=crc
S 0.09579462 +1 0.05745674 +1 0.20087279 +1
S 4.26858628 +1 0.03765462 +1 0.09545470 +1
S 1.87982143 +1 3.60664024 +1 -0.11014038 +1
S 1.97913204 +1 1.17508019 +1 -3.50283935 +1
Ba 4.21396866 +1 2.46307118 +1 -1.79858003 +1
Ba -0.26174403 +1 2.33684331 +1 -1.83661882 +1
Ba 2.13684562 +1 -1.30827074 +1 -1.69245163 +1
Ba 2.23793068 +1 1.33140966 +1 1.92575067 +1
S -3.87472999 +1 -1.54003268 +1 -3.53861794 +1
S -0.12292180 +1 -2.51896355 +1 -3.43966914 +1
S -2.85102878 +1 0.23935908 +1 -3.53297226 +1
S -2.36688825 +1 -1.21402191 +1 -7.09493556 +1
Ba -0.12675790 +1 -0.07297587 +1 -5.31478740 +1
Ba -4.80199357 +1 0.18843611 +1 -5.86762414 +1
Ba -2.23536867 +1 -3.73292059 +1 -5.32536923 +1
Ba -1.92942566 +1 -1.47798063 +1 -1.19398630 +1
S -4.38110963 +1 2.45948383 +1 3.61625144 +1
S -0.00281824 +1 2.49755261 +1 3.59023547 +1
S -2.29574977 +1 6.19071454 +1 3.54608699 +1
S -2.29415911 +1 3.63547535 +1 -0.01085010 +1
Ba -0.16226985 +1 4.98060974 +1 1.77826109 +1
Ba -4.47125072 +1 4.92443894 +1 1.77447223 +1
Ba -2.23810062 +1 1.21202881 +1 1.88582693 +1
Ba -2.20592663 +1 3.72568787 +1 5.38682175 +1
S -8.72210528 +1 0.04758549 +1 -0.00248217 +1
S -4.36376680 +1 -0.07587530 +1 0.02989842 +1
S -6.65580748 +1 3.63662044 +1 0.00595069 +1
S -6.61024137 +1 1.22972818 +1 -3.62670416 +1
Ba -4.49255248 +1 2.43800228 +1 -1.74723820 +1
Ba -8.83464751 +1 2.50726514 +1 -1.85614434 +1
Ba -6.59920274 +1 -1.21769501 +1 -1.75511347 +1
Ba -6.54915974 +1 1.18147636 +1 1.86499611 +1
S -0.13390572 +1 -5.18108943 +1 3.60218548 +1
S 4.22721742 +1 -5.04554920 +1 3.60512337 +1
S 2.16353646 +1 -1.19752299 +1 3.60842566 +1
S 2.07719812 +1 -3.79632496 +1 0.09867622 +1
Ba 4.29608478 +1 -2.52065104 +1 1.82710136 +1
Ba 0.00172381 +1 -2.60221831 +1 1.95417570 +1
Ba 2.07910273 +1 -6.36300782 +1 1.81907907 +1
Ba 2.02722783 +1 -3.77618582 +1 5.25676433 +1
S -4.42443333 +1 -7.33377822 +1 -0.13332608 +1
S -0.14329118 +1 -7.61396082 +1 0.07811075 +1
S -2.25261094 +1 -4.00307418 +1 0.18964920 +1
S -2.26662002 +1 -6.18689724 +1 -3.52034139 +1
Ba -0.04329459 +1 -5.08611222 +1 -1.69995218 +1
Ba -4.39648044 +1 -4.83408997 +1 -1.85250845 +1
Ba -2.26541916 +1 -8.77386946 +1 -1.82495333 +1
Ba -2.28175291 +1 -6.50172929 +1 1.90659935 +1
S -4.41593732 +1 -2.61180865 +1 7.13624852 +1
S -0.05390013 +1 -2.58074484 +1 7.10656343 +1
S -2.20978991 +1 1.21194591 +1 7.14447303 +1
S -2.20497353 +1 -1.33173043 +1 3.59802507 +1
Ba -0.05572869 +1 -0.01712825 +1 5.38373467 +1
Ba -4.39010626 +1 -0.07459708 +1 5.38581436 +1
Ba -2.27036071 +1 -3.85609747 +1 5.37640381 +1
Ba -2.23753989 +1 -1.32454135 +1 8.89690630 +1
S -8.75869533 +1 -5.01899670 +1 3.52038134 +1
S -4.41554599 +1 -5.15456733 +1 3.57231834 +1
S -6.57565800 +1 -1.34275855 +1 3.60744203 +1
S -6.54014900 +1 -3.72633566 +1 -0.02874006 +1
Ba -4.42016807 +1 -2.56810199 +1 1.87740305 +1
Ba -8.75012029 +1 -2.49423741 +1 1.75831814 +1
Ba -6.63940280 +1 -6.25329286 +1 1.75076504 +1
Ba -6.58439205 +1 -3.86829586 +1 5.36972903 +1
Tv -8.70464125 +1 -4.95933605 +1 -7.15904453 +1
Tv -8.64940959 +1 4.97730340 +1 7.07588037 +1
Tv 0.04505508 +1 -10.05111871 +1 7.12029665 +1