SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Thu Feb 25 08:43:14 2021
                                                       No. of days remaining = 364

           Empirical Formula: Zr36  =    36 atoms

 LET RELSCF=10 MERS=(2,3,3)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Zirconium (Zr) (ICSD 653525) hcp
 h=0 hr=element


     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       1583.78367 KCAL/MOL =    6626.55086 KJ/MOL
          H.o.F. per unit cell    =         43.99399 KCAL, for 36 unit cells, unit cell = Zr1
          TOTAL ENERGY            =      -2103.55677 EV
          ELECTRONIC ENERGY       =   -8699738.69038 EV
          CORE-CORE REPULSION     =    8697635.13362 EV

          VOLUME OF UNIT CELL     =         41.257 CUBIC ANGSTROMS

          DENSITY                 =          7.343 GRAMS/CC
                              A   =          4.913 ANGSTROMS
                              B   =          3.118 ANGSTROMS
                              C   =          3.110 ANGSTROMS
                            ALPHA =        120.009 DEGREES
                            BETA  =         89.982 DEGREES
                            GAMMA =         90.116 DEGREES


          VOLUME OF CLUSTER       =        742.63063 ANGSTROMS**3 =  447.222 CM**3/MOLE

          GRADIENT NORM           =          4.04885 = 0.67481 PER ATOM
          NO. OF FILLED LEVELS    =         72
          IONIZATION POTENTIAL    =          4.510130 EV
          HOMO LUMO ENERGIES (EV) =         -4.510 -1.260
          MOLECULAR WEIGHT        =       3283.9200
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:  -0.07 GPa
           Tv(  38)  Pressure:  -0.06 GPa
           Tv(  39)  Pressure:   0.10 GPa
          SCF CALCULATIONS        =         19
          WALL-CLOCK TIME         = 21 MINUTES AND 25.838 SECONDS
          COMPUTATION TIME        = 21 MINUTES AND  2.052 SECONDS


          FINAL GEOMETRY OBTAINED
 LET RELSCF=10 MERS=(2,3,3)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Zirconium (Zr) (ICSD 653525) hcp
 h=0 hr=element
 Zr     0.22641108 +1   0.15729004 +1  -0.18303066 +1
 Zr     3.22317422 +1  -0.00165568 +1  -0.15064344 +1
 Zr     4.09272971 +1   2.88272791 +1  -0.05878015 +1
 Zr     7.18669056 +1   2.98083559 +1  -0.06954381 +1
 Zr    -1.45115708 +1   2.19107292 +1  -1.65701396 +1
 Zr     1.66893675 +1   2.36105227 +1  -1.72455220 +1
 Zr     2.61637472 +1   5.25504000 +1  -1.68769606 +1
 Zr     5.59145327 +1   5.00663012 +1  -1.64872188 +1
 Zr    -3.02205072 +1   4.52770422 +1  -3.19546932 +1
 Zr    -0.01326004 +1   4.42868623 +1  -3.14746397 +1
 Zr     1.02727254 +1   7.30926952 +1  -3.26630804 +1
 Zr     4.10600986 +1   7.35792880 +1  -3.29850179 +1
 Zr     1.68015849 +1  -2.19693424 +1  -1.66591396 +1
 Zr     4.81177106 +1  -2.02336320 +1  -1.72500532 +1
 Zr     5.76525781 +1   0.87463030 +1  -1.69541311 +1
 Zr     8.73966659 +1   0.61629692 +1  -1.65595140 +1
 Zr     0.12190172 +1   0.14223074 +1  -3.19846904 +1
 Zr     3.13380979 +1   0.03176956 +1  -3.16695100 +1
 Zr     4.17219157 +1   2.92321469 +1  -3.28235120 +1
 Zr     7.24524243 +1   2.97481666 +1  -3.31687836 +1
 Zr    -1.35383730 +1   2.36318765 +1  -4.84692761 +1
 Zr     1.64244066 +1   2.19712109 +1  -4.81861643 +1
 Zr     2.50404151 +1   5.08619736 +1  -4.71822379 +1
 Zr     5.60047476 +1   5.18248180 +1  -4.74251974 +1
 Zr     3.26833976 +1  -4.24763047 +1  -3.20675398 +1
 Zr     6.27909439 +1  -4.35036619 +1  -3.16464135 +1
 Zr     7.31722907 +1  -1.46623079 +1  -3.29859418 +1
 Zr    10.38669377 +1  -1.41528949 +1  -3.31233591 +1
 Zr     1.79050321 +1  -2.03340136 +1  -4.86552862 +1
 Zr     4.78410994 +1  -2.18844605 +1  -4.82396735 +1
 Zr     5.64431843 +1   0.70264360 +1  -4.73566343 +1
 Zr     8.74687270 +1   0.79685739 +1  -4.75697406 +1
 Zr     0.09351675 +1   0.00615547 +1  -6.32357740 +1
 Zr     3.21347954 +1   0.17558445 +1  -6.39227551 +1
 Zr     4.18290682 +1   3.07225703 +1  -6.36192998 +1
 Zr     7.15900568 +1   2.82524205 +1  -6.32118099 +1
 Tv     7.99586105 +1   5.71267482 +1   0.00303491 +1
 Tv    -4.72872132 +1   6.58843717 +1  -4.66173450 +1
 Tv     4.69581438 +1  -6.56497823 +1  -4.67877901 +1