SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 14:21:31 2021
No. of days remaining = 364
Empirical Formula: Co108 = 108 atoms
RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt (Co) (ICSD 44989) fcc
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1206.43160 KCAL/MOL = -5047.70983 KJ/MOL
H.o.F. per unit cell = -11.17066 KCAL, for 108 unit cells, unit cell = Co1
TOTAL ENERGY = -43555.60060 EV
ELECTRONIC ENERGY = -217973440.07592 EV
CORE-CORE REPULSION = 217929884.47532 EV
VOLUME OF UNIT CELL = 44.768 CUBIC ANGSTROMS
DENSITY = 8.744 GRAMS/CC
A = 3.561 ANGSTROMS
B = 3.547 ANGSTROMS
C = 3.544 ANGSTROMS
ALPHA = 89.988 DEGREES
BETA = 90.008 DEGREES
GAMMA = 90.019 DEGREES
VOLUME OF CLUSTER = 1208.74942 ANGSTROMS**3 = 727.925 CM**3/MOLE
GRADIENT NORM = 3.84485 = 0.36997 PER ATOM
NO. OF FILLED LEVELS = 486
IONIZATION POTENTIAL = 6.063896 EV
HOMO LUMO ENERGIES (EV) = -6.064 -2.192
MOLECULAR WEIGHT = 6364.7856
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.13 GPa
Tv( 110) Pressure: -0.09 GPa
Tv( 111) Pressure: -0.02 GPa
SCF CALCULATIONS = 30
WALL-CLOCK TIME = 3 HOURS 29 MINUTES AND 43.895 SECONDS
COMPUTATION TIME = 3 HOURS 28 MINUTES AND 20.165 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt (Co) (ICSD 44989) fcc
h=0 hr=element
Co -0.00846959 +1 0.00126448 +1 0.00608654 +1
Co -2.53511378 +1 -0.01364631 +1 0.00006073 +1
Co -1.27003625 +1 -2.18110164 +1 -0.00340489 +1
Co -1.26607279 +1 -0.71669287 +1 -2.05844539 +1
Co 2.50472076 +1 1.44617591 +1 -2.06197822 +1
Co -0.00603671 +1 1.44235833 +1 -2.04877421 +1
Co 1.24489246 +1 -0.72439794 +1 -2.05002248 +1
Co 1.25313011 +1 0.72868134 +1 -4.09818928 +1
Co 5.01926556 +1 2.90049935 +1 -4.10133705 +1
Co 2.51715498 +1 2.89858255 +1 -4.10930142 +1
Co 3.76665644 +1 0.73189004 +1 -4.10504473 +1
Co 3.77371487 +1 2.17646127 +1 -6.15787299 +1
Co 2.51588732 +1 -1.45652475 +1 2.03162637 +1
Co -0.00782490 +1 -1.44401185 +1 2.04626542 +1
Co 1.23843879 +1 -3.60293495 +1 2.07646620 +1
Co 1.23794350 +1 -2.19882877 +1 -0.01440542 +1
Co 5.00734488 +1 -0.00226401 +1 -0.00435137 +1
Co 2.49826731 +1 -0.00218926 +1 -0.00741555 +1
Co 3.75036119 +1 -2.17760099 +1 -0.01193113 +1
Co 3.75582510 +1 -0.72240164 +1 -2.05066165 +1
Co 7.52834154 +1 1.41949709 +1 -2.04834962 +1
Co 5.02135098 +1 1.45481049 +1 -2.05148673 +1
Co 6.26889197 +1 -0.72055785 +1 -2.05725694 +1
Co 6.29420863 +1 0.73163795 +1 -4.11180628 +1
Co 5.01336744 +1 -2.90198241 +1 4.11113091 +1
Co 2.50719070 +1 -2.88556742 +1 4.06866620 +1
Co 3.73949686 +1 -5.09115478 +1 4.10711553 +1
Co 3.73834708 +1 -3.63162458 +1 2.03018232 +1
Co 7.52068028 +1 -1.45189016 +1 2.04817932 +1
Co 5.00559951 +1 -1.45237472 +1 2.04677631 +1
Co 6.25748106 +1 -3.62386202 +1 2.04649441 +1
Co 6.26309667 +1 -2.17806157 +1 0.00279848 +1
Co 10.03366518 +1 0.00290573 +1 -0.01402300 +1
Co 7.51786377 +1 -0.01960113 +1 -0.00132851 +1
Co 8.78127798 +1 -2.17879450 +1 -0.01096880 +1
Co 8.76229918 +1 -0.70988600 +1 -2.05156636 +1
Co -0.00243599 +1 2.92030929 +1 2.03787059 +1
Co -2.52812427 +1 2.88599040 +1 2.09580084 +1
Co -1.27439231 +1 0.70996810 +1 2.04962389 +1
Co -1.25689711 +1 2.17139989 +1 0.02286481 +1
Co 2.51367122 +1 4.34183253 +1 -0.01467349 +1
Co 0.01391535 +1 4.34984786 +1 -0.01084624 +1
Co 1.25837729 +1 2.16274340 +1 0.00204602 +1
Co 1.25078974 +1 3.61484702 +1 -2.05909395 +1
Co 5.01256285 +1 5.78138398 +1 -2.05770817 +1
Co 2.50858293 +1 5.79382989 +1 -2.06265727 +1
Co 3.75923624 +1 3.61606093 +1 -2.05888171 +1
Co 3.76224919 +1 5.08897808 +1 -4.12302754 +1
Co 2.49148501 +1 1.46749381 +1 4.06905978 +1
Co -0.02848022 +1 1.42148306 +1 4.13376862 +1
Co 1.22802379 +1 -0.73035949 +1 4.10139586 +1
Co 1.24386607 +1 0.72214176 +1 2.04818924 +1
Co 5.02509201 +1 2.89189271 +1 2.04359649 +1
Co 2.52190284 +1 2.88789013 +1 2.02533219 +1
Co 3.77165267 +1 0.71440216 +1 2.05248644 +1
Co 3.76034279 +1 2.16356140 +1 -0.01489027 +1
Co 7.52210308 +1 4.34084347 +1 0.00250251 +1
Co 5.02055583 +1 4.33288270 +1 -0.00633946 +1
Co 6.27384976 +1 2.16701743 +1 -0.02025647 +1
Co 6.26122119 +1 3.62414953 +1 -2.06955351 +1
Co 5.00636357 +1 -0.01076854 +1 6.14530420 +1
Co 2.48757781 +1 -0.00492343 +1 6.14351788 +1
Co 3.72628150 +1 -2.18161763 +1 6.13791122 +1
Co 3.76803700 +1 -0.73781886 +1 4.11440049 +1
Co 7.51464827 +1 1.44327210 +1 4.09313574 +1
Co 5.00161995 +1 1.43688065 +1 4.08660800 +1
Co 6.26631183 +1 -0.72912001 +1 4.09798251 +1
Co 6.27396836 +1 0.72405627 +1 2.04214167 +1
Co 10.03800718 +1 2.87929472 +1 2.02039269 +1
Co 7.53231088 +1 2.89825016 +1 2.04425049 +1
Co 8.77138999 +1 0.71699681 +1 2.04101447 +1
Co 8.77543875 +1 2.17267420 +1 -0.01614109 +1
Co -0.00701544 +1 5.77679362 +1 4.08910080 +1
Co -2.51429477 +1 5.76796465 +1 4.09454422 +1
Co -1.29362175 +1 3.59032452 +1 4.08750300 +1
Co -1.23825210 +1 5.05040712 +1 2.01954550 +1
Co 2.51104415 +1 7.23997801 +1 2.03196207 +1
Co -0.00470040 +1 7.24303570 +1 2.03375536 +1
Co 1.25558005 +1 5.08068611 +1 2.04392570 +1
Co 1.25382762 +1 6.51844940 +1 -0.01452951 +1
Co 5.04455689 +1 8.68390759 +1 0.00298827 +1
Co 2.51623049 +1 8.69433350 +1 -0.00739266 +1
Co 3.76358412 +1 6.51586063 +1 -0.00743343 +1
Co 3.76501286 +1 7.95032074 +1 -2.05419834 +1
Co 2.47177865 +1 4.32759260 +1 6.13428350 +1
Co -0.02121894 +1 4.31108016 +1 6.12945110 +1
Co 1.20952250 +1 2.13053523 +1 6.13767262 +1
Co 1.27015167 +1 3.60149067 +1 4.06790393 +1
Co 5.01762379 +1 5.78496121 +1 4.09600813 +1
Co 2.49925518 +1 5.79511746 +1 4.07727109 +1
Co 3.76289601 +1 3.61325408 +1 4.08507732 +1
Co 3.76972691 +1 5.06785882 +1 2.04086206 +1
Co 7.54888304 +1 7.24186904 +1 2.04448304 +1
Co 5.00906852 +1 7.24202717 +1 2.04900950 +1
Co 6.27756168 +1 5.06551796 +1 2.04278156 +1
Co 6.27322589 +1 6.52210210 +1 0.01684891 +1
Co 4.99811951 +1 2.88584034 +1 8.18595044 +1
Co 2.49246187 +1 2.87546151 +1 8.21364670 +1
Co 3.75544730 +1 0.71093819 +1 8.19613804 +1
Co 3.74077499 +1 2.16174042 +1 6.13898842 +1
Co 7.51861269 +1 4.33448086 +1 6.13952000 +1
Co 5.00657078 +1 4.32607749 +1 6.13883247 +1
Co 6.25962068 +1 2.16592957 +1 6.15265106 +1
Co 6.27059954 +1 3.61042253 +1 4.09523330 +1
Co 10.03280524 +1 5.78039693 +1 4.08755405 +1
Co 7.52305165 +1 5.78049179 +1 4.09903902 +1
Co 8.78103545 +1 3.61422206 +1 4.08827498 +1
Co 8.79214897 +1 5.07629617 +1 2.05864877 +1
Tv 7.55743294 +1 4.35918987 +1 -6.16406052 +1
Tv 7.51831893 +1 -4.35112127 +1 6.14680397 +1
Tv 0.00283427 +1 8.67882356 +1 6.14369041 +1