SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.046M)
                                                       Tue Feb 25 04:22:30 2020
                                                       No. of days remaining = 355

           Empirical Formula: C8 H20 O36 Mg10  =    74 atoms

 MERS=(1,1,1) PL GNORM=4
      Hydromagnesite (Mg5(CO3)4(OH)2 4(H2O))



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -3070.39542 KCAL/MOL =  -12846.53442 KJ/MOL
          H.o.F. per unit cell    =      -1535.19771 KCAL, for   2 unit cells
          TOTAL ENERGY            =     -12181.23246 EV
          ELECTRONIC ENERGY       =  -43859187.83984 EV
          CORE-CORE REPULSION     =   43847006.60738 EV

          VOLUME OF UNIT CELL     =        597.833 CUBIC ANGSTROMS

          DENSITY                 =          2.598 GRAMS/CC
                              A   =          7.880 ANGSTROMS
                              B   =          8.494 ANGSTROMS
                              C   =          9.561 ANGSTROMS
                            ALPHA =         90.058 DEGREES
                            BETA  =         69.105 DEGREES
                            GAMMA =         90.094 DEGREES


          GRADIENT NORM           =          8.79389 = 1.02227 PER ATOM
          NO. OF FILLED LEVELS    =        144
          IONIZATION POTENTIAL    =          9.642464 EV
          HOMO LUMO ENERGIES (EV) =         -9.642 -5.167
          MOLECULAR WEIGHT        =        935.2744
           Pressure required to constrain translation vectors
           Tv(  75)  Pressure:  -0.17 GPa
           Tv(  76)  Pressure:  -0.06 GPa
           Tv(  77)  Pressure:  -0.02 GPa
          SCF CALCULATIONS        =        238
          WALL-CLOCK TIME         = 37 MINUTES AND 23.986 SECONDS
          COMPUTATION TIME        = 54 MINUTES AND 20.635 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) PL GNORM=4
      Hydromagnesite (Mg5(CO3)4(OH)2 4(H2O))

 Mg    -0.32383432 +1  -0.06806260 +1   0.15124800 +1
 Mg    -3.94379960 +1  -3.07369298 +1  -0.64359327 +1
 Mg    -5.12032767 +1   2.14478902 +1  -0.22885472 +1
  C    -4.90922372 +1  -0.82522795 +1   0.47457094 +1
  C    -1.87337880 +1  -1.43474070 +1  -1.62043578 +1
  O    -2.74450304 +1  -3.46051591 +1   1.09092181 +1
  O    -5.04614674 +1   0.38933880 +1   0.79758856 +1
  O    -4.58321899 +1  -1.67300292 +1   1.39504468 +1
  O    -5.11266473 +1  -1.31454192 +1  -0.70162014 +1
  O    -2.83040057 +1  -0.61064268 +1  -1.69995185 +1
  O    -2.06529138 +1  -2.65387027 +1  -1.30162834 +1
  O    -0.65904308 +1  -0.97951389 +1  -1.76257140 +1
  H    -3.34898165 +1  -3.65243304 +1   1.86122234 +1
  H    -2.18587321 +1  -4.26508883 +1   0.93275185 +1
  O    -6.81846753 +1  -0.19800286 +1  -2.62461959 +1
  H    -7.07442432 +1   0.14492867 +1  -1.72876427 +1
  H    -7.46110321 +1  -0.90685556 +1  -2.85396863 +1
  O    -4.49424903 +1   1.49136874 +1  -2.06049490 +1
  H    -4.79979106 +1   2.07628361 +1  -2.75692517 +1
 Mg    -5.45668938 +1   4.74288552 +1   2.04474347 +1
 Mg    -8.31208691 +1  -3.26940455 +1   4.34489580 +1
  C    -5.32908553 +1   5.11875640 +1  -0.93058954 +1
  C     2.40846776 +1  -1.04025609 +1  -0.02793930 +1
  O    -3.65595022 +1   2.27739095 +1   3.70183261 +1
  O    -5.18649858 +1   3.90343965 +1  -1.24833699 +1
  O    -5.65445398 +1   5.96091967 +1  -1.85551072 +1
  O    -5.13142543 +1   5.61156365 +1   0.24550138 +1
  O     3.36269434 +1  -1.86490020 +1   0.05960237 +1
  O     2.60074793 +1   0.17903005 +1  -0.34719955 +1
  O     1.19279505 +1  -1.49516494 +1   0.10768737 +1
  H    -3.05180843 +1   2.46967850 +1   2.93180598 +1
  H    -4.21924615 +1   3.07880514 +1   3.85784386 +1
  O    -9.26911782 +1  -0.68109195 +1   1.07791650 +1
  H    -9.01826846 +1  -1.03171264 +1   0.18314522 +1
  H    -8.62139592 +1   0.02548774 +1   1.29865132 +1
  O    -5.74219902 +1   2.79825210 +1   1.60423389 +1
  H    -5.43359357 +1   2.21389951 +1   2.29984644 +1
 Mg    -6.07970825 +1  -1.11239836 +1   4.64336676 +1
 Mg    -2.37690127 +1   1.45785906 +1  -1.96121006 +1
 Mg    -7.86092943 +1   2.83021893 +1   1.51041761 +1
 Mg    -6.12769290 +1  -3.17243867 +1   1.85019427 +1
  O    -3.07822506 +1   2.95478533 +1  -0.00487189 +1
  O    -7.15840799 +1   1.33346068 +1  -0.44966993 +1
  O     0.31179637 +1   1.66355157 +1  -0.89984259 +1
  O    -3.61275291 +1   1.33664774 +1  -5.99636926 +1
  O     1.40080969 +1   2.84712098 +1  -2.40552029 +1
  O    -4.69878015 +1   0.14415820 +1  -4.49539271 +1
  O     0.72918751 +1   0.78748259 +1   1.63500957 +1
  O    -7.13426133 +1  -1.96659934 +1   3.15883888 +1
 Mg    -4.78072284 +1  -0.45244956 +1  -2.50197224 +1
  C    -2.26382211 +1   2.17999798 +1   0.63292633 +1
  C     0.34278192 +1   2.16676567 +1  -2.05888506 +1
  O    -2.86409912 +1   3.46334560 +1  -2.52072393 +1
  O    -1.82630448 +1   2.56060409 +1   1.75717549 +1
  O    -2.00564441 +1   1.04683717 +1   0.07529413 +1
  O    -0.66312268 +1   2.11327192 +1  -2.84171176 +1
  H    -3.75988283 +1   3.69393234 +1  -2.14791168 +1
  H    -2.91301043 +1   3.53283857 +1  -3.50845076 +1
  O    -1.30725293 +1  -1.30854415 +1   1.46575125 +1
  H    -1.74751447 +1  -0.68756176 +1   2.10379259 +1
  H    -1.97646924 +1  -1.98452403 +1   1.21478412 +1
  H     1.28045938 +1   0.15628252 +1   2.10448937 +1
  C    -7.97361453 +1   2.10935564 +1  -1.08511710 +1
  C    -3.64093604 +1   0.82803226 +1  -4.83970277 +1
  O    -7.37243334 +1   0.82177988 +1   2.06638072 +1
  O    -8.41222949 +1   1.73135814 +1  -2.20920700 +1
  O    -8.23100914 +1   3.24199343 +1  -0.52506201 +1
  O    -2.63597532 +1   0.88010158 +1  -4.05677709 +1
  H    -6.47432392 +1   0.59583460 +1   1.69569269 +1
  H    -7.32511584 +1   0.75247002 +1   3.05369573 +1
  O    -5.09207418 +1   0.11774825 +1   3.32271449 +1
  H    -4.65470318 +1  -0.50721668 +1   2.68696263 +1
  H    -4.42096610 +1   0.79226874 +1   3.57169272 +1
  H    -7.68513859 +1  -1.33602193 +1   2.69012516 +1
 Tv     5.84999958 +1   5.16532280 +1   1.09228030 +1
 Tv     3.83457983 +1  -5.47291226 +1   5.24302133 +1
 Tv     6.94124706 +1  -1.29625834 +1  -6.44550331 +1