SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 22:45:56 2021
                                                       No. of days remaining = 365

           Empirical Formula: H2 O18 P6 Na4  =    30 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
      Sodium trimetaphosphate  Na2HP3O9



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

          HEAT OF FORMATION       =      -1645.99951 KCAL/MOL =   -6886.86195 KJ/MOL
          H.o.F. per unit cell    =       -822.99976 KCAL, for 2 unit cells, unit cell = H1 O9 P3 Na2
          TOTAL ENERGY            =      -6462.54836 EV
          ELECTRONIC ENERGY       =  -21642123.83080 EV
          CORE-CORE REPULSION     =   21635661.28244 EV

          VOLUME OF UNIT CELL     =        317.919 CUBIC ANGSTROMS

          DENSITY                 =          2.966 GRAMS/CC
                              A   =          8.120 ANGSTROMS
                              B   =          7.021 ANGSTROMS
                              C   =          7.043 ANGSTROMS
                            ALPHA =         82.365 DEGREES
                            BETA  =         82.046 DEGREES
                            GAMMA =         53.233 DEGREES


          GRADIENT NORM           =          8.58043 = 1.56657 PER ATOM
          NO. OF FILLED LEVELS    =         72
          IONIZATION POTENTIAL    =          7.532865 EV
          HOMO LUMO ENERGIES (EV) =         -7.533  0.369
          MOLECULAR WEIGHT        =        567.8066
           Pressure required to constrain translation vectors
           Tv(  31)  Pressure:  -0.22 GPa
           Tv(  32)  Pressure:  -0.30 GPa
           Tv(  33)  Pressure:  -0.48 GPa
          SCF CALCULATIONS        =         12
          WALL-CLOCK TIME         =  2 MINUTES AND 55.242 SECONDS
          COMPUTATION TIME        =  2 MINUTES AND 52.231 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
      Sodium trimetaphosphate  Na2HP3O9

  O    -0.15655137 +1  -0.01910911 +1  -0.01523450 +1
  P    -2.61597356 +1  -1.70880145 +1  -1.15225561 +1
  P    -4.16024938 +1   0.75581554 +1  -1.34900759 +1
 Na    -2.40310295 +1   0.10663868 +1   1.71211224 +1
  O    -4.01524893 +1  -2.39418273 +1  -1.57195464 +1
  O    -2.79710700 +1  -0.07540394 +1  -1.27472005 +1
  O    -5.40873304 +1  -0.25285496 +1  -1.38469067 +1
  O    -6.12392480 +1  -2.29346998 +1  -0.15242148 +1
  O    -6.29320380 +1  -2.33635834 +1  -2.64470355 +1
  O    -1.62867532 +1  -2.21754295 +1  -2.12681691 +1
  O    -2.29546352 +1  -1.83975096 +1   0.28982907 +1
  O    -4.25732277 +1   1.50859275 +1  -2.70216090 +1
  O    -4.24427140 +1   1.48608253 +1  -0.06187721 +1
  H    -5.18353147 +1   2.11062301 +1  -2.61025695 +1
 Na    -2.66610276 +1   3.04061746 +1  -1.13784608 +1
  P     2.60511837 +1   1.77190563 +1   0.15546975 +1
  P    -0.33590108 +1   1.61315706 +1  -0.15808048 +1
  P     1.20553414 +1  -0.85388554 +1   0.04494987 +1
 Na    -0.55541820 +1  -0.21004740 +1  -3.01320940 +1
  O     1.06436234 +1   2.30111136 +1   0.25818510 +1
  O     2.45528430 +1   0.15312009 +1   0.08842379 +1
  O     3.18075101 +1   2.18483462 +1  -1.15588256 +1
  O     3.32893291 +1   2.23834602 +1   1.34096962 +1
  O    -1.32698664 +1   2.11908085 +1   0.81279580 +1
  O    -0.64866755 +1   1.73392220 +1  -1.60330826 +1
  O     1.28762121 +1  -1.61191572 +1   1.39623897 +1
  O     1.28614097 +1  -1.57942467 +1  -1.24453867 +1
  H     2.24560237 +1  -2.16921499 +1   1.33972261 +1
 Na    -4.58697817 +1   3.40163141 +1   1.95207717 +1
  P    -5.55660883 +1  -1.87067534 +1  -1.46597092 +1
 Tv     4.30357442 +1  -6.54875694 +1  -2.12795978 +1
 Tv     5.72811615 +1  -0.12797374 +1  -4.05794045 +1
 Tv     4.79941772 +1   0.27302661 +1   5.14711752 +1