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