SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:24:07 2021
No. of days remaining = 365
Empirical Formula: Ru54 = 54 atoms
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ruthenium (Ru) (ICSD 650571) hcp
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -656.60555 KCAL/MOL = -2747.23762 KJ/MOL
H.o.F. per unit cell = -12.15936 KCAL, for 54 unit cells, unit cell = Ru1
TOTAL ENERGY = -12104.86084 EV
ELECTRONIC ENERGY = -89241100.37427 EV
CORE-CORE REPULSION = 89228995.51343 EV
VOLUME OF UNIT CELL = 26.578 CUBIC ANGSTROMS
DENSITY = 12.629 GRAMS/CC
A = 4.367 ANGSTROMS
B = 2.639 ANGSTROMS
C = 2.641 ANGSTROMS
ALPHA = 119.171 DEGREES
BETA = 90.202 DEGREES
GAMMA = 89.835 DEGREES
VOLUME OF CLUSTER = 717.60995 ANGSTROMS**3 = 432.155 CM**3/MOLE
GRADIENT NORM = 75.67096 = 10.29751 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 7.178235 EV
HOMO LUMO ENERGIES (EV) = -7.178 -3.866
MOLECULAR WEIGHT = 5457.7800
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.67 GPa
Tv( 56) Pressure: 3.27 GPa
Tv( 57) Pressure: 4.29 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 1 HOUR 17 MINUTES AND 46.406 SECONDS
COMPUTATION TIME = 1 HOUR 16 MINUTES AND 26.481 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ruthenium (Ru) (ICSD 650571) hcp
h=0 hr=element
Ru -0.49024886 +1 0.07663167 +1 0.00249250 +1
Ru -2.65088425 +1 -0.66270457 +1 1.44151422 +1
Ru 3.06630178 +1 2.57281801 +1 0.02846732 +1
Ru 0.91269540 +1 1.85833426 +1 1.49639547 +1
Ru 6.67048964 +1 5.05277612 +1 0.01037192 +1
Ru 4.48149714 +1 4.35749127 +1 1.47351124 +1
Ru -1.60066746 +1 1.70030199 +1 -1.43225173 +1
Ru -3.65067984 +1 0.82290078 +1 -0.11225561 +1
Ru 1.95436689 +1 4.19896649 +1 -1.40407450 +1
Ru -0.09232724 +1 3.32267942 +1 -0.05686778 +1
Ru 5.53255418 +1 6.70752217 +1 -1.38746945 +1
Ru 3.45218626 +1 5.83601038 +1 -0.06816958 +1
Ru -2.91176135 +1 3.58992809 +1 -2.84491160 +1
Ru -4.98510514 +1 2.72692729 +1 -1.49113953 +1
Ru 0.65066433 +1 6.09267150 +1 -2.82422367 +1
Ru -1.41652159 +1 5.24170406 +1 -1.48277910 +1
Ru 4.22589067 +1 8.59490220 +1 -2.78363644 +1
Ru 2.14268431 +1 7.74736793 +1 -1.45042706 +1
Ru 0.91055566 +1 -1.90377792 +1 -1.27730097 +1
Ru -1.14869745 +1 -2.78487298 +1 0.02392285 +1
Ru 4.47352088 +1 0.59879266 +1 -1.25725364 +1
Ru 2.40808155 +1 -0.25427543 +1 0.03462235 +1
Ru 8.04935026 +1 3.10134506 +1 -1.22310788 +1
Ru 5.98294475 +1 2.23227886 +1 0.06538687 +1
Ru -0.39251867 +1 -0.04091144 +1 -2.62945525 +1
Ru -2.47349323 +1 -0.89195405 +1 -1.39575044 +1
Ru 3.16792690 +1 2.46351756 +1 -2.60280147 +1
Ru 1.08660687 +1 1.63030530 +1 -1.36042823 +1
Ru 6.73700833 +1 4.97623998 +1 -2.60480069 +1
Ru 4.65336218 +1 4.12762060 +1 -1.34562428 +1
Ru -1.53723776 +1 1.61371710 +1 -3.97842983 +1
Ru -3.62828621 +1 0.78712586 +1 -2.72642547 +1
Ru 2.03097188 +1 4.12277607 +1 -3.95271209 +1
Ru -0.06593456 +1 3.31267850 +1 -2.68869637 +1
Ru 5.59589287 +1 6.63639714 +1 -3.94927218 +1
Ru 3.50386538 +1 5.80776853 +1 -2.68308905 +1
Ru 2.43271948 +1 -4.09779927 +1 -2.36464255 +1
Ru 0.18036553 +1 -4.70986672 +1 -1.05732909 +1
Ru 6.00101247 +1 -1.58707976 +1 -2.34292967 +1
Ru 3.74793817 +1 -2.17383868 +1 -1.01301128 +1
Ru 9.57355951 +1 0.91369085 +1 -2.39378442 +1
Ru 7.33480171 +1 0.31780808 +1 -1.01562480 +1
Ru 1.02507290 +1 -2.04160561 +1 -3.97304504 +1
Ru -1.10070533 +1 -2.83018799 +1 -2.65896036 +1
Ru 4.58461607 +1 0.46356068 +1 -3.95352813 +1
Ru 2.46291690 +1 -0.31044579 +1 -2.65311486 +1
Ru 8.14481841 +1 2.98768637 +1 -3.92183614 +1
Ru 6.02572718 +1 2.19119063 +1 -2.61598420 +1
Ru -0.27870692 +1 -0.18102152 +1 -5.16791001 +1
Ru -2.43415863 +1 -0.92751957 +1 -3.95443384 +1
Ru 3.28298718 +1 2.32697179 +1 -5.14426157 +1
Ru 1.12685924 +1 1.60001100 +1 -3.91469515 +1
Ru 6.83710921 +1 4.84959058 +1 -5.15274878 +1
Ru 4.69577439 +1 4.09179533 +1 -3.90711259 +1
Tv 10.71554989 +1 7.53907871 +1 0.06107721 +1
Tv -3.82386571 +1 5.50879162 +1 -4.21112313 +1
Tv 3.98978967 +1 -5.68859023 +1 -3.80424017 +1