SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:27:39 2021
No. of days remaining = 365
Empirical Formula: Os54 = 54 atoms
RELSCF=10 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium (Os) (ICSD 747701) hcp
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 437.06686 KCAL/MOL = 1828.68776 KJ/MOL
H.o.F. per unit cell = 8.09383 KCAL, for 54 unit cells, unit cell = Os1
TOTAL ENERGY = -20514.31769 EV
ELECTRONIC ENERGY = -58726319.76604 EV
CORE-CORE REPULSION = 58705805.44836 EV
VOLUME OF UNIT CELL = 41.491 CUBIC ANGSTROMS
DENSITY = 15.224 GRAMS/CC
A = 4.571 ANGSTROMS
B = 2.897 ANGSTROMS
C = 3.457 ANGSTROMS
ALPHA = 114.426 DEGREES
BETA = 84.604 DEGREES
GAMMA = 91.407 DEGREES
VOLUME OF CLUSTER = 1120.25290 ANGSTROMS**3 = 674.632 CM**3/MOLE
GRADIENT NORM = 4.62000 = 0.62870 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 1.855915 EV
HOMO LUMO ENERGIES (EV) = -1.856 2.636
MOLECULAR WEIGHT = 10270.8000
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.04 GPa
Tv( 56) Pressure: 0.05 GPa
Tv( 57) Pressure: 0.03 GPa
SCF CALCULATIONS = 57
WALL-CLOCK TIME = 1 HOUR 43 MINUTES AND 37.141 SECONDS
COMPUTATION TIME = 1 HOUR 42 MINUTES AND 8.361 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=10 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium (Os) (ICSD 747701) hcp
h=0 hr=element
Os -1.47635941 +1 0.94535845 +1 1.37684462 +1
Os -3.20344436 +1 0.34851343 +1 3.45582619 +1
Os 3.88208600 +1 2.78439536 +1 0.92947960 +1
Os 0.90122071 +1 1.36609346 +1 2.30132187 +1
Os 7.32866395 +1 5.30479465 +1 0.01818906 +1
Os 5.09934649 +1 4.91042144 +1 1.36303774 +1
Os -2.46768075 +1 2.50498581 +1 -0.57694536 +1
Os -4.93347230 +1 2.15944912 +1 2.49169741 +1
Os 1.77115233 +1 5.75703903 +1 -0.80265726 +1
Os -1.35467951 +1 4.62041796 +1 0.40775062 +1
Os 6.10226673 +1 6.46638889 +1 -1.78229695 +1
Os 2.47280600 +1 7.15164881 +1 1.16243405 +1
Os -4.53040883 +1 3.21122463 +1 -1.91789613 +1
Os -6.84160533 +1 3.91405929 +1 -0.48425452 +1
Os 0.87875613 +1 6.65878734 +1 -2.97039813 +1
Os -2.65616626 +1 4.98520044 +1 -1.65943450 +1
Os 4.47364113 +1 8.45975746 +1 -2.76800741 +1
Os 2.41681788 +1 8.01428362 +1 -1.45221167 +1
Os 1.48350980 +1 -2.02279206 +1 -2.12071395 +1
Os -2.30827622 +1 -1.36508371 +1 1.79082954 +1
Os 4.61495870 +1 1.02776748 +1 -0.72257907 +1
Os 2.68130824 +1 0.44526337 +1 0.61760155 +1
Os 10.07883727 +1 3.54870696 +1 -1.51307017 +1
Os 6.42963647 +1 2.95373470 +1 0.78275798 +1
Os -0.43629198 +1 1.02894604 +1 -2.09866679 +1
Os -2.52702435 +1 -1.19354589 +1 -1.88590770 +1
Os 4.26386532 +1 2.47325199 +1 -4.38206678 +1
Os 0.81421851 +1 1.96931028 +1 -0.21685727 +1
Os 7.72654617 +1 4.60579840 +1 -2.47272227 +1
Os 5.24645261 +1 4.40800205 +1 -3.07974660 +1
Os -2.23658403 +1 2.31021845 +1 -3.14615192 +1
Os -3.97947773 +1 0.47688819 +1 -3.14449920 +1
Os 2.73621820 +1 2.87111599 +1 -6.38988621 +1
Os -0.47077838 +1 3.47783227 +1 -1.72961043 +1
Os 5.33017139 +1 6.63477577 +1 -4.20467590 +1
Os 3.48208916 +1 6.11535715 +1 -2.54644383 +1
Os 3.28254858 +1 -3.33391979 +1 -3.65836084 +1
Os 1.31049352 +1 -4.34538784 +1 -0.77628198 +1
Os 8.57651773 +1 -1.67464794 +1 -3.50003606 +1
Os 3.53015094 +1 -1.20082080 +1 -1.00385605 +1
Os 9.37205769 +1 1.10972072 +1 -2.14276525 +1
Os 7.09620616 +1 0.13505374 +1 -2.44305916 +1
Os 1.38904022 +1 -2.71126567 +1 -5.16428120 +1
Os -0.97372437 +1 -2.58986717 +1 -3.41641912 +1
Os 5.89241024 +1 0.48329483 +1 -4.80499111 +1
Os 2.03480027 +1 0.50910889 +1 -1.75766235 +1
Os 9.22575264 +1 3.02301274 +1 -3.71894330 +1
Os 6.79707322 +1 2.49601153 +1 -3.59154093 +1
Os 0.76089630 +1 -0.83975739 +1 -6.92541785 +1
Os -1.69314684 +1 0.05543363 +1 -4.08199480 +1
Os 5.20389048 +1 2.47124355 +1 -6.62603915 +1
Os 3.56623327 +1 0.58664608 +1 -5.84081623 +1
Os 8.86920692 +1 4.09798654 +1 -7.89913749 +1
Os 4.28456297 +1 4.75124390 +1 -5.57697708 +1
Tv 11.13041768 +1 8.00889599 +1 0.20701128 +1
Tv -4.41584462 +1 5.89101366 +1 -4.61613965 +1
Tv 5.88939677 +1 -6.36783637 +1 -5.68663307 +1