SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:42:47 2021
No. of days remaining = 364
Empirical Formula: Be96 = 96 atoms
MERS=(3,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium (Be) hcp (ICSD 600013)
H=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -918.37669 KCAL/MOL = -3842.48806 KJ/MOL
H.o.F. per unit cell = -9.56642 KCAL, for 96 unit cells, unit cell = Be1
TOTAL ENERGY = -2785.64054 EV
ELECTRONIC ENERGY = -17503826.95469 EV
CORE-CORE REPULSION = 17501041.31416 EV
VOLUME OF UNIT CELL = 21.118 CUBIC ANGSTROMS
DENSITY = 1.417 GRAMS/CC
A = 7.111 ANGSTROMS
B = 1.852 ANGSTROMS
C = 1.852 ANGSTROMS
ALPHA = 119.992 DEGREES
BETA = 88.991 DEGREES
GAMMA = 91.051 DEGREES
VOLUME OF CLUSTER = 1013.68427 ANGSTROMS**3 = 610.455 CM**3/MOLE
GRADIENT NORM = 4.93244 = 0.50342 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 8.363606 EV
HOMO LUMO ENERGIES (EV) = -8.364 0.035
MOLECULAR WEIGHT = 865.1693
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.06 GPa
Tv( 98) Pressure: -0.05 GPa
Tv( 99) Pressure: -0.03 GPa
SCF CALCULATIONS = 136
WALL-CLOCK TIME = 33 MINUTES AND 22.254 SECONDS
COMPUTATION TIME = 33 MINUTES AND 4.789 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium (Be) hcp (ICSD 600013)
H=0 hr=element
Be -2.01706595 +1 -1.71904075 +1 -0.64114303 +1
Be -4.21229247 +1 -4.67258862 +1 -0.66057718 +1
Be 3.62308438 +1 2.59298855 +1 -0.66704076 +1
Be 1.48256258 +1 -0.43004917 +1 -0.64194293 +1
Be 9.32512669 +1 6.83181374 +1 -0.63947568 +1
Be 7.12921541 +1 3.87680225 +1 -0.64382450 +1
Be -3.00374909 +1 -0.46348558 +1 -1.57904648 +1
Be -5.20052651 +1 -3.41817951 +1 -1.59963634 +1
Be 2.63641492 +1 3.84881179 +1 -1.60541954 +1
Be 0.49566402 +1 0.82483721 +1 -1.58072598 +1
Be 8.33833960 +1 8.08696208 +1 -1.57765127 +1
Be 6.14254423 +1 5.13244401 +1 -1.58249151 +1
Be -3.98949257 +1 0.79191275 +1 -2.51812248 +1
Be -6.18934394 +1 -2.16579933 +1 -2.53802103 +1
Be 1.65135838 +1 5.10366654 +1 -2.54448821 +1
Be -0.49271113 +1 2.07767640 +1 -2.51911832 +1
Be 7.35329427 +1 9.34240750 +1 -2.51669660 +1
Be 5.15634628 +1 6.38583717 +1 -2.52165787 +1
Be -4.97698099 +1 2.04561451 +1 -3.45675016 +1
Be -7.17532597 +1 -0.91021648 +1 -3.47656379 +1
Be 0.66379912 +1 6.35777596 +1 -3.48331261 +1
Be -1.47976740 +1 3.33280979 +1 -3.45810557 +1
Be 6.36670584 +1 10.59713861 +1 -3.45528903 +1
Be 4.16815516 +1 7.64054082 +1 -3.46031309 +1
Be -1.02464271 +1 -2.98716858 +1 -1.55464398 +1
Be -3.22016096 +1 -5.94264272 +1 -1.57420752 +1
Be 4.61726532 +1 1.32505069 +1 -1.58073757 +1
Be 2.47503749 +1 -1.69881945 +1 -1.55583596 +1
Be 10.31998032 +1 5.56508159 +1 -1.55325401 +1
Be 8.12259403 +1 2.60833235 +1 -1.55781365 +1
Be -2.00992888 +1 -1.73120399 +1 -2.49322341 +1
Be -4.20600995 +1 -4.68680321 +1 -2.51332169 +1
Be 3.62952429 +1 2.57959143 +1 -2.51878764 +1
Be 1.48938679 +1 -0.44283630 +1 -2.49418327 +1
Be 9.33235777 +1 6.81991969 +1 -2.49172753 +1
Be 7.13632056 +1 3.86399091 +1 -2.49635097 +1
Be -2.99795755 +1 -0.47810891 +1 -3.43185553 +1
Be -5.19441671 +1 -3.43360701 +1 -3.45190159 +1
Be 2.64308442 +1 3.83429675 +1 -3.45826770 +1
Be 0.50134028 +1 0.80977704 +1 -3.43281378 +1
Be 8.34568532 +1 8.07371732 +1 -3.43069720 +1
Be 6.14970159 +1 5.11812821 +1 -3.43461908 +1
Be -3.98631547 +1 0.77512590 +1 -4.37052760 +1
Be -6.18239674 +1 -2.17922176 +1 -4.39012508 +1
Be 1.65654999 +1 5.08948547 +1 -4.39651452 +1
Be -0.48813419 +1 2.06312232 +1 -4.37156886 +1
Be 7.35923492 +1 9.32912910 +1 -4.36903791 +1
Be 5.16192766 +1 6.37261344 +1 -4.37384196 +1
Be -0.03531079 +1 -4.25745983 +1 -2.46858265 +1
Be -2.22709466 +1 -7.21052556 +1 -2.48813777 +1
Be 5.61023907 +1 0.05765438 +1 -2.49454775 +1
Be 3.46824314 +1 -2.96646883 +1 -2.46982497 +1
Be 11.31276471 +1 4.29780936 +1 -2.46765038 +1
Be 9.11637481 +1 1.34152031 +1 -2.47174791 +1
Be -1.01824183 +1 -2.99986704 +1 -3.40744093 +1
Be -3.21326354 +1 -5.95501102 +1 -3.42654144 +1
Be 4.62438296 +1 1.31366955 +1 -3.43317782 +1
Be 2.48326844 +1 -1.71072560 +1 -3.40837050 +1
Be 10.32645582 +1 5.55312656 +1 -3.40538483 +1
Be 8.13003992 +1 2.59664857 +1 -3.41033378 +1
Be -2.00511380 +1 -1.74564393 +1 -4.34626952 +1
Be -4.19876014 +1 -4.69912960 +1 -4.36552975 +1
Be 3.63683697 +1 2.56719907 +1 -4.37211091 +1
Be 1.49568766 +1 -0.45581530 +1 -4.34695632 +1
Be 9.33943751 +1 6.80663329 +1 -4.34467599 +1
Be 7.14248471 +1 3.85079187 +1 -4.34893683 +1
Be -2.99608102 +1 -0.49404603 +1 -5.28463835 +1
Be -5.18660610 +1 -3.44488486 +1 -5.30390826 +1
Be 2.64929032 +1 3.82092123 +1 -5.31028552 +1
Be 0.50719034 +1 0.79734934 +1 -5.28505401 +1
Be 8.35113221 +1 8.06032658 +1 -5.28277804 +1
Be 6.15549970 +1 5.10520669 +1 -5.28706628 +1
Be 0.96015369 +1 -5.52482540 +1 -3.38239754 +1
Be -1.23082029 +1 -8.47545322 +1 -3.40142360 +1
Be 6.60407232 +1 -1.21037890 +1 -3.40822855 +1
Be 4.46283436 +1 -4.23321679 +1 -3.38308618 +1
Be 12.30553151 +1 3.02828890 +1 -3.38106799 +1
Be 10.11002541 +1 0.07354187 +1 -3.38589643 +1
Be -0.02465827 +1 -4.26813838 +1 -4.32086097 +1
Be -2.22044848 +1 -7.22272822 +1 -4.34018794 +1
Be 5.61861655 +1 0.04602963 +1 -4.34718281 +1
Be 3.47677792 +1 -2.97856787 +1 -4.32172426 +1
Be 11.32026246 +1 4.28458835 +1 -4.31919556 +1
Be 9.12384136 +1 1.32886610 +1 -4.32362718 +1
Be -1.00990761 +1 -3.01208941 +1 -5.25988652 +1
Be -3.20704826 +1 -5.96842047 +1 -5.27922022 +1
Be 4.63181292 +1 1.30087364 +1 -5.28541136 +1
Be 2.48995995 +1 -1.72439458 +1 -5.26048051 +1
Be 10.33382720 +1 5.53919261 +1 -5.25760140 +1
Be 8.13661478 +1 2.58290739 +1 -5.26255796 +1
Be -1.99888837 +1 -1.75903823 +1 -6.19829000 +1
Be -4.19206954 +1 -4.71196317 +1 -6.21788318 +1
Be 3.64400298 +1 2.55436201 +1 -6.22388099 +1
Be 1.50234945 +1 -0.46934809 +1 -6.19889785 +1
Be 9.34499618 +1 6.79250081 +1 -6.19674427 +1
Be 7.14915842 +1 3.83716706 +1 -6.20118018 +1
Tv 17.04914279 +1 12.82183770 +1 -0.01257881 +1
Tv -3.94776516 +1 5.01961469 +1 -3.75414019 +1
Tv 3.97489352 +1 -5.07196319 +1 -3.65440461 +1