SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 08:21:28 2021
                                                       No. of days remaining = 364

           Empirical Formula: N8 O24 Ca4  =    36 atoms

 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652)
 h=-224.2 hr=dean


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

          HEAT OF FORMATION       =       -961.19969 KCAL/MOL =   -4021.65949 KJ/MOL
          H.o.F. per unit cell    =       -240.29992 KCAL, for 4 unit cells, unit cell = N2 O6 Ca1
          TOTAL ENERGY            =      -8660.58678 EV
          ELECTRONIC ENERGY       =  -25776871.57364 EV
          CORE-CORE REPULSION     =   25768210.98686 EV

          VOLUME OF UNIT CELL     =        343.781 CUBIC ANGSTROMS

          DENSITY                 =          3.170 GRAMS/CC
                              A   =          7.021 ANGSTROMS
                              B   =          7.009 ANGSTROMS
                              C   =          6.987 ANGSTROMS
                            ALPHA =         89.692 DEGREES
                            BETA  =         90.246 DEGREES
                            GAMMA =         89.872 DEGREES


          GRADIENT NORM           =          3.87383 = 0.64564 PER ATOM
          NO. OF FILLED LEVELS    =         96
          IONIZATION POTENTIAL    =          9.786075 EV
          HOMO LUMO ENERGIES (EV) =         -9.786 -1.621
          MOLECULAR WEIGHT        =        656.3592
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:   0.09 GPa
           Tv(  38)  Pressure:   0.08 GPa
           Tv(  39)  Pressure:  -0.15 GPa
          SCF CALCULATIONS        =         12
          WALL-CLOCK TIME         =         52.859 SECONDS
          COMPUTATION TIME        =         52.188 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652)
 h=-224.2 hr=dean
  O    -0.45596401 +1  -0.15204958 +1  -0.30977973 +1
  O    -3.85610300 +1  -1.32884027 +1  -0.39272815 +1
  O    -3.36087373 +1  -1.20425385 +1  -5.00505279 +1
  O     0.11442604 +1  -0.75418465 +1  -5.57926143 +1
  O    -0.33044523 +1   1.96630806 +1  -0.73870124 +1
  O    -3.16016825 +1  -3.32558866 +1   0.06403408 +1
  O    -3.81906458 +1  -1.45220111 +1  -2.90456882 +1
  O    -0.25453996 +1  -0.64491817 +1  -7.70940152 +1
  O     1.17228598 +1   0.61224838 +1  -1.51057776 +1
  O    -2.12804967 +1  -1.60573252 +1   0.87972545 +1
  O    -4.90429249 +1  -2.59128623 +1  -4.39192508 +1
  O    -1.70424028 +1   0.15499138 +1  -6.31272758 +1
  O    -3.07828731 +1  -3.89241489 +1  -2.71417456 +1
  O     0.32138552 +1  -2.71052993 +1  -2.61487096 +1
  O    -0.65271061 +1   1.76742457 +1  -3.28168712 +1
  O    -4.14055232 +1   1.32916169 +1  -2.70662427 +1
  O    -3.21223283 +1  -6.00924223 +1  -2.27664663 +1
  O    -0.37410873 +1  -0.71022128 +1  -3.05730416 +1
  O    -0.18428311 +1   2.01235319 +1  -5.38033821 +1
  O    -3.75589223 +1   1.22708230 +1  -0.57955568 +1
  O    -4.70449940 +1  -4.64666524 +1  -1.50486904 +1
  O    -1.40789415 +1  -2.42115204 +1  -3.88518215 +1
  O     0.88463931 +1   3.16315482 +1  -3.89171731 +1
  O    -2.31710407 +1   0.41940083 +1  -1.98074092 +1
  N     0.12613634 +1   0.80899311 +1  -0.85747461 +1
  N    -3.05084525 +1  -2.08745351 +1   0.18888863 +1
  N    -4.02532693 +1  -1.75300539 +1  -4.09947655 +1
  N    -0.61256938 +1  -0.40922394 +1  -6.53613465 +1
  N    -3.66283620 +1  -4.84977439 +1  -2.16207435 +1
  N    -0.48402689 +1  -1.94814780 +1  -3.18926381 +1
  N     0.01321513 +1   2.31761011 +1  -4.18480595 +1
  N    -3.40686491 +1   0.98680771 +1  -1.75535649 +1
 Ca    -2.00100813 +1   0.27620536 +1  -4.14434282 +1
 Ca     1.01892524 +1   3.38304098 +1  -1.71788595 +1
 Ca    -2.19451251 +1   0.57804304 +1   0.80222324 +1
 Ca     1.69048604 +1  -1.51922769 +1  -1.39615434 +1
 Tv     0.47103283 +1  -4.61167261 +1   5.27242104 +1
 Tv    -0.85282254 +1   5.18810265 +1   4.63501183 +1
 Tv     6.91189090 +1   0.99599857 +1   0.21378562 +1