SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 19:34:50 2021
No. of days remaining = 364
Empirical Formula: Pb32 S32 = 64 atoms
GRADIENTS MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Galena (PbS)
h=-24.0 hr=crc05 Pb-S = 2.57
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 310.95159 KCAL/MOL = 1301.02146 KJ/MOL
H.o.F. per unit cell = 9.71724 KCAL, for 32 unit cells, unit cell = Pb1 S1
TOTAL ENERGY = -8599.85706 EV
ELECTRONIC ENERGY = -18178164.28763 EV
CORE-CORE REPULSION = 18169564.43057 EV
VOLUME OF UNIT CELL = 36.682 CUBIC ANGSTROMS
DENSITY = 5.416 GRAMS/CC
A = 6.323 ANGSTROMS
B = 6.855 ANGSTROMS
C = 6.817 ANGSTROMS
ALPHA = 94.120 DEGREES
BETA = 93.872 DEGREES
GAMMA = 93.437 DEGREES
VOLUME OF CLUSTER = 2347.62381 ANGSTROMS**3 = 1413.771 CM**3/MOLE
GRADIENT NORM = 4.85584 = 0.60698 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 7.820577 EV
HOMO LUMO ENERGIES (EV) = -7.821 -0.931
MOLECULAR WEIGHT = 7656.3200
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.07 GPa
Tv( 66) Pressure: -0.02 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 10 MINUTES AND 34.609 SECONDS
COMPUTATION TIME = 10 MINUTES AND 30.857 SECONDS
FINAL GEOMETRY OBTAINED
GRADIENTS MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 NOTXT EF
Galena (PbS)
h=-24.0 hr=crc05 Pb-S = 2.57
Pb 0.26778654 +1 0.31653660 +1 0.01741867 +1
S 3.05536425 +1 0.38994979 +1 0.00395149 +1
Pb -3.13551845 +1 5.63636197 +1 0.04282264 +1
S -0.34777619 +1 5.70683663 +1 0.01957929 +1
Pb -3.28074129 +1 1.54306639 +1 2.54320291 +1
S -0.48910830 +1 1.61618481 +1 2.53861851 +1
Pb -6.67738818 +1 6.86933524 +1 2.55323739 +1
S -3.88914531 +1 6.94831267 +1 2.55723264 +1
Pb -3.42734992 +1 -2.55832385 +1 5.01825358 +1
S -0.63879306 +1 -2.48224997 +1 5.00655995 +1
Pb -6.84301806 +1 2.77226540 +1 5.05444550 +1
S -4.05676113 +1 2.84362566 +1 5.04305264 +1
Pb -6.96677389 +1 -1.32106213 +1 7.54043103 +1
S -4.18000716 +1 -1.24513172 +1 7.52274764 +1
Pb -10.37349192 +1 4.00508643 +1 7.57132308 +1
S -7.58794012 +1 4.08106349 +1 7.56449880 +1
Pb -3.24801352 +1 1.54436814 +1 -2.46572501 +1
S -0.45948143 +1 1.62304159 +1 -2.48257780 +1
Pb -6.65682398 +1 6.87481119 +1 -2.44307580 +1
S -3.86851399 +1 6.94978496 +1 -2.45050834 +1
Pb -3.39763964 +1 -2.55311353 +1 0.02732063 +1
S -0.60721327 +1 -2.46941571 +1 0.01490272 +1
Pb -6.78922875 +1 2.77134095 +1 0.05779551 +1
S -4.00097237 +1 2.84998785 +1 0.04016085 +1
Pb -6.95703261 +1 -1.31900696 +1 2.53626764 +1
S -4.16709198 +1 -1.23590521 +1 2.53081398 +1
Pb -10.35212027 +1 3.99820621 +1 2.56303102 +1
S -7.56129528 +1 4.08072756 +1 2.55514235 +1
Pb -7.08804481 +1 -5.42153416 +1 5.03862291 +1
S -4.30280788 +1 -5.34873542 +1 5.01939902 +1
Pb -10.50054983 +1 -0.09425990 +1 5.07071070 +1
S -7.71862672 +1 -0.01560821 +1 5.03573550 +1
Pb -3.37238569 +1 -2.55788460 +1 -4.97286702 +1
S -0.58548501 +1 -2.47176838 +1 -4.98709933 +1
Pb -6.78021322 +1 2.77034072 +1 -4.94514421 +1
S -3.99014314 +1 2.85167273 +1 -4.96318660 +1
Pb -6.91327045 +1 -1.31775038 +1 -2.45289932 +1
S -4.12363855 +1 -1.23909584 +1 -2.46342797 +1
Pb -10.31894944 +1 3.99601067 +1 -2.42635090 +1
S -7.52666484 +1 4.08356609 +1 -2.43533978 +1
Pb -7.06955393 +1 -5.42801340 +1 0.03443674 +1
S -4.28132939 +1 -5.34347419 +1 0.02779300 +1
Pb -10.47777298 +1 -0.09774663 +1 0.05990762 +1
S -7.68805576 +1 -0.00737227 +1 0.04346453 +1
Pb -10.61552374 +1 -4.19274969 +1 2.56022517 +1
S -7.83302876 +1 -4.11025303 +1 2.53656986 +1
Pb -14.02807773 +1 1.13446252 +1 2.57782095 +1
S -11.24475387 +1 1.20937495 +1 2.56316260 +1
Pb -6.90830607 +1 -1.32509782 +1 -7.45831666 +1
S -4.12093021 +1 -1.25197514 +1 -7.46952970 +1
Pb -10.30760136 +1 4.00517611 +1 -7.44157842 +1
S -7.52427633 +1 4.07573735 +1 -7.44570998 +1
Pb -7.03558556 +1 -5.42580905 +1 -4.96488738 +1
S -4.24523005 +1 -5.34646600 +1 -4.96513318 +1
Pb -10.45281592 +1 -0.09910140 +1 -4.93897012 +1
S -7.66121601 +1 -0.01287141 +1 -4.94405580 +1
Pb -10.58790489 +1 -4.18720896 +1 -2.45437527 +1
S -7.79896907 +1 -4.10774558 +1 -2.45745405 +1
Pb -14.01154935 +1 1.13699670 +1 -2.43800951 +1
S -11.21161342 +1 1.21053087 +1 -2.43668022 +1
Pb -10.74874834 +1 -8.28427195 +1 0.04028044 +1
S -7.96231165 +1 -8.21799397 +1 0.02951338 +1
Pb -14.14327244 +1 -2.96865144 +1 0.07470835 +1
S -11.35537778 +1 -2.88661956 +1 0.05742511 +1
Tv -6.80971193 +1 10.65633460 +1 0.04381796 +1
Tv -7.38044005 +1 -5.73301764 +1 10.03230213 +1
Tv -7.30935896 +1 -5.72246561 +1 -9.98626801 +1