SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 19:28:23 2021
                                                       No. of days remaining = 364

           Empirical Formula: Ga32  =    32 atoms

 MERS=(1,2,2) CHARGE=0   OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Gallium (Ga) (ICSD 634202)
 h=0 hr=element


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

          HEAT OF FORMATION       =        -81.85396 KCAL/MOL =    -342.47696 KJ/MOL
          H.o.F. per unit cell    =         -2.55794 KCAL, for 32 unit cells, unit cell = Ga1
          TOTAL ENERGY            =      -1927.27361 EV
          ELECTRONIC ENERGY       =   -3744356.43258 EV
          CORE-CORE REPULSION     =    3742429.15897 EV

          VOLUME OF UNIT CELL     =        187.045 CUBIC ANGSTROMS

          DENSITY                 =          4.953 GRAMS/CC
                              A   =          7.590 ANGSTROMS
                              B   =          4.165 ANGSTROMS
                              C   =          6.048 ANGSTROMS
                            ALPHA =         78.975 DEGREES
                            BETA  =         94.573 DEGREES
                            GAMMA =         90.204 DEGREES


          VOLUME OF CLUSTER       =        748.17941 ANGSTROMS**3 =  450.564 CM**3/MOLE

          GRADIENT NORM           =          7.74237 = 1.36867 PER ATOM
          NO. OF FILLED LEVELS    =         48
          IONIZATION POTENTIAL    =          6.859851 EV
          HOMO LUMO ENERGIES (EV) =         -6.860 -1.090
          MOLECULAR WEIGHT        =       2231.5200
           Pressure required to constrain translation vectors
           Tv(  33)  Pressure:   0.05 GPa
           Tv(  34)  Pressure:  -0.05 GPa
           Tv(  35)  Pressure:  -0.09 GPa
          SCF CALCULATIONS        =         17
          WALL-CLOCK TIME         =         53.109 SECONDS
          COMPUTATION TIME        =         52.689 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,2) CHARGE=0   OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Gallium (Ga) (ICSD 634202)
 h=0 hr=element
 Ga    -0.85919417 +1   0.08165066 +1   1.13541016 +1
 Ga    -2.76324468 +1  -3.14067308 +1   0.77727375 +1
 Ga    -0.73897727 +1  -3.14503212 +1   2.18224056 +1
 Ga     1.44402910 +1  -3.44335919 +1   1.08471982 +1
 Ga    -2.96675006 +1  -4.37170916 +1  -1.37781521 +1
 Ga    -0.79267277 +1   0.76795787 +1   3.50948985 +1
 Ga    -5.22167648 +1  -0.00899932 +1   1.01018214 +1
 Ga    -2.98533107 +1  -0.72502400 +1   0.20278986 +1
 Ga     1.23272147 +1  -0.85919912 +1  -2.31708514 +1
 Ga    -0.78320584 +1  -4.03609943 +1  -2.51226944 +1
 Ga     1.36366407 +1  -4.09347823 +1  -1.29362146 +1
 Ga     3.55630360 +1  -4.32028621 +1  -2.39326448 +1
 Ga    -0.83310671 +1  -5.30274043 +1  -4.84536755 +1
 Ga     1.33421603 +1  -0.17696148 +1   0.05451267 +1
 Ga    -3.08903708 +1  -0.93534113 +1  -2.43852015 +1
 Ga    -0.77798708 +1  -1.72346912 +1  -3.44295560 +1
 Ga     0.17567941 +1   5.13369186 +1  -1.81912108 +1
 Ga    -3.33286683 +1   2.59892062 +1   0.35274791 +1
 Ga    -1.21057620 +1   3.09761678 +1   1.50641618 +1
 Ga     0.99587183 +1   2.86308576 +1   0.41164603 +1
 Ga    -3.42423703 +1   2.01567899 +1  -2.04125785 +1
 Ga     0.27138785 +1   5.80367770 +1   0.56003551 +1
 Ga    -4.13742314 +1   5.01587406 +1  -1.91836519 +1
 Ga    -1.94981622 +1   4.75081710 +1  -3.02014948 +1
 Ga     2.28504187 +1   4.18308936 +1  -5.28312895 +1
 Ga    -1.22203272 +1   1.72014949 +1  -3.12640973 +1
 Ga     0.90434267 +1   2.16600310 +1  -1.96064478 +1
 Ga     3.10691541 +1   1.90605664 +1  -3.05028435 +1
 Ga    -1.31837164 +1   1.02761580 +1  -5.49177853 +1
 Ga     2.37643256 +1   4.84979291 +1  -2.90286148 +1
 Ga    -2.02862633 +1   4.01453737 +1  -5.37041867 +1
 Ga     0.15903070 +1   3.80166138 +1  -6.48578921 +1
 Tv     6.52987795 +1   1.27407431 +1   3.65408924 +1
 Tv     4.21326384 +1  -1.89084440 +1  -6.93158019 +1
 Tv    -0.01404882 +1  10.66968062 +1  -5.69860526 +1