SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 22:25:03 2021
                                                       No. of days remaining = 364

           Empirical Formula: H24 O12  =    36 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Ice-III



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

          HEAT OF FORMATION       =       -894.43304 KCAL/MOL =   -3742.30786 KJ/MOL
          H.o.F. per unit cell    =        -74.53609 KCAL, for 12 unit cells, unit cell = H2 O1
          TOTAL ENERGY            =      -3874.42734 EV
          ELECTRONIC ENERGY       =   -7437903.05124 EV
          CORE-CORE REPULSION     =    7434028.62390 EV

          VOLUME OF UNIT CELL     =        296.778 CUBIC ANGSTROMS

          DENSITY                 =          1.210 GRAMS/CC
                              A   =          6.728 ANGSTROMS
                              B   =          6.705 ANGSTROMS
                              C   =          6.579 ANGSTROMS
                            ALPHA =         90.432 DEGREES
                            BETA  =         90.546 DEGREES
                            GAMMA =         89.859 DEGREES


          GRADIENT NORM           =          7.62075 = 1.27013 PER ATOM
          NO. OF FILLED LEVELS    =         48
          IONIZATION POTENTIAL    =         12.717423 EV
          HOMO LUMO ENERGIES (EV) =        -12.717  0.916
          MOLECULAR WEIGHT        =        216.1824
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:  -0.34 GPa
           Tv(  38)  Pressure:   0.14 GPa
           Tv(  39)  Pressure:   0.19 GPa
          SCF CALCULATIONS        =         46
          WALL-CLOCK TIME         =  2 MINUTES AND 27.734 SECONDS
          COMPUTATION TIME        =  2 MINUTES AND 26.893 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Ice-III

  O     0.02632210 +1   0.06828667 +1   0.20389232 +1
  H     1.30672668 +1   0.26785915 +1  -0.90625299 +1
  H     2.05747794 +1   1.43800228 +1  -1.57872361 +1
  O     1.96564200 +1  -3.44141645 +1  -1.46293918 +1
  H     2.59228104 +1  -3.20379980 +1  -0.74837890 +1
  H     2.21756016 +1  -2.83177496 +1  -2.18984808 +1
  H    -2.00505347 +1   1.50914929 +1  -3.65856398 +1
  H    -1.24772210 +1   0.35797287 +1  -2.96071630 +1
  O    -1.22895520 +1   1.32510803 +1  -3.09644118 +1
  H    -1.99162193 +1  -3.03337809 +1  -0.36563087 +1
  O    -2.77367535 +1  -2.84390801 +1   0.18393638 +1
  H    -2.75041798 +1  -1.87883819 +1   0.33217197 +1
  H    -0.96705919 +1   2.55287645 +1  -1.95128109 +1
  O    -0.77366328 +1   3.31643848 +1  -1.37424899 +1
  H     0.19148139 +1   3.28103623 +1  -1.22609102 +1
  H     2.43868305 +1  -0.75431852 +1  -2.58212395 +1
  H     3.62371883 +1  -1.47259582 +1  -3.28238765 +1
  O     2.65767410 +1  -1.51468837 +1  -3.15150480 +1
  H     0.24338353 +1  -0.69602077 +1   0.76994080 +1
  H    -0.93601754 +1   0.00871761 +1   0.05525998 +1
  H     1.32073058 +1  -1.75524303 +1   2.45822632 +1
  O     0.55294554 +1  -1.94642278 +1   1.88729080 +1
  H     0.59161229 +1  -2.91069557 +1   1.73757506 +1
  H    -1.12639105 +1  -1.95158646 +1  -2.44525357 +1
  O    -1.38042916 +1  -1.34296786 +1  -3.16996199 +1
  H    -0.74138425 +1  -1.55765885 +1  -3.88137623 +1
  H    -3.26216786 +1   0.06261295 +1  -0.53356913 +1
  O    -2.64065108 +1  -0.17209458 +1   0.18580213 +1
  H    -2.91219656 +1   0.41777172 +1   0.92090134 +1
  O     3.35969870 +1   1.72995456 +1   2.00573633 +1
  H     2.39245793 +1   1.76523697 +1   2.13713658 +1
  H     3.56435167 +1   2.50243745 +1   1.44641993 +1
  O     0.69144632 +1   1.96507452 +1   1.97069390 +1
  H     0.42950134 +1   1.38388607 +1   1.22586087 +1
  H     0.06964265 +1   1.70801573 +1   2.68420160 +1
  O     2.08995621 +1   0.46957939 +1  -1.45199099 +1
 Tv     0.06922116 +1   0.02451132 +1  -6.72762176 +1
 Tv     6.70510141 +1   0.02110643 +1   0.05250646 +1
 Tv    -0.07094193 +1   6.57800511 +1   0.08588767 +1