SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.055M)
                                                       Wed Feb 24 17:43:52 2021
                                                       No. of days remaining = 365

           Empirical Formula: C8 H8 O16 Rb8  =    40 atoms

 MERS=(1,1,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Rubidium formate (RbHCO2) (ICSD 172203)



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

          HEAT OF FORMATION       =      -1410.72643 KCAL/MOL =   -5902.47940 KJ/MOL
          H.o.F. per unit cell    =       -176.34080 KCAL, for 8 unit cells, unit cell = C1 H1 O2 Rb1
          TOTAL ENERGY            =      -5887.95359 EV
          ELECTRONIC ENERGY       =   -8721006.84915 EV
          CORE-CORE REPULSION     =    8715118.89555 EV

          VOLUME OF UNIT CELL     =        355.149 CUBIC ANGSTROMS

          DENSITY                 =          2.440 GRAMS/CC
                              A   =          9.093 ANGSTROMS
                              B   =          8.466 ANGSTROMS
                              C   =          4.619 ANGSTROMS
                            ALPHA =         90.523 DEGREES
                            BETA  =         89.557 DEGREES
                            GAMMA =         87.406 DEGREES


          VOLUME OF CLUSTER       =        710.29727 ANGSTROMS**3 =  427.751 CM**3/MOLE

          GRADIENT NORM           =          4.56922 = 0.72246 PER ATOM
          NO. OF FILLED LEVELS    =         72
          IONIZATION POTENTIAL    =          9.336699 EV
          HOMO LUMO ENERGIES (EV) =         -9.337 -3.655
          MOLECULAR WEIGHT        =       1043.8840
           Pressure required to constrain translation vectors
           Tv(  41)  Pressure:  -0.05 GPa
           Tv(  42)  Pressure:  -0.01 GPa
           Tv(  43)  Pressure:   0.08 GPa
          SCF CALCULATIONS        =          9
          WALL-CLOCK TIME         =         23.141 SECONDS
          COMPUTATION TIME        =         22.788 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Rubidium formate (RbHCO2) (ICSD 172203)

 Rb     0.04948460 +1   0.21205680 +1  -0.34345387 +1
 Rb    -6.21870797 +1   1.27062303 +1  -2.27099210 +1
 Rb    -3.27300725 +1  -2.20015680 +1  -2.30973988 +1
 Rb    -2.67610606 +1   3.84200039 +1  -0.59866498 +1
  C     1.01270398 +1  -1.90135171 +1   2.39926831 +1
  C    -3.56063452 +1   0.36177717 +1   0.01181006 +1
  C    -2.34124659 +1  -4.33110370 +1   0.51164103 +1
  C    -6.92226712 +1  -2.08392932 +1  -1.86659033 +1
  H     0.91515792 +1  -2.03331979 +1   3.52763798 +1
  H    -4.43836424 +1  -0.35619423 +1   0.11798127 +1
  H    -1.43969323 +1  -3.64019688 +1   0.43131775 +1
  H    -6.80214552 +1  -1.96429005 +1  -2.99305035 +1
  O    -0.00012080 +1  -2.11077587 +1   1.71168243 +1
  O    -2.85219271 +1   0.55553618 +1   1.01482503 +1
  O    -3.06556215 +1  -4.44939181 +1  -0.49167409 +1
  O    -5.94621786 +1  -1.79772660 +1  -1.15229055 +1
  O     2.12001866 +1  -1.55992020 +1   1.95648085 +1
  O    -3.38267622 +1   0.89078635 +1  -1.09805432 +1
  O    -2.52751820 +1  -4.90984574 +1   1.59437520 +1
  O    -8.01908896 +1  -2.48885923 +1  -1.44678663 +1
 Rb     2.71561775 +1   2.23439918 +1  -3.52083469 +1
 Rb    -3.52496898 +1   3.25840013 +1  -5.44906439 +1
 Rb    -0.57034764 +1  -0.21644463 +1  -5.48354182 +1
 Rb    -0.00508041 +1   5.86416206 +1  -3.77080172 +1
  C     3.70980569 +1   0.10373170 +1  -0.78642006 +1
  C    -0.87604915 +1   2.35367146 +1  -3.17667585 +1
  C     0.34313677 +1  -2.34518839 +1  -2.66557421 +1
  C    -4.22739316 +1  -0.08723199 +1  -5.05535159 +1
  H     3.58061299 +1  -0.00047288 +1   0.34083027 +1
  H    -1.77664222 +1   1.66201817 +1  -3.09654025 +1
  H     1.20873541 +1  -1.61344286 +1  -2.77314087 +1
  H    -4.13219844 +1   0.04870617 +1  -6.18345605 +1
  O     2.73519153 +1  -0.17902580 +1  -1.50328471 +1
  O    -0.14215602 +1   2.45976310 +1  -2.17915303 +1
  O    -0.38497564 +1  -2.52416145 +1  -3.65672744 +1
  O    -3.21967146 +1   0.14494805 +1  -4.36656782 +1
  O     4.81393994 +1   0.49092507 +1  -1.20242652 +1
  O    -0.70093987 +1   2.94455821 +1  -4.25448900 +1
  O     0.19832292 +1  -2.90534505 +1  -1.56639290 +1
  O    -5.32704154 +1  -0.45378100 +1  -4.61341824 +1
 Tv     5.67758991 +1  -7.09880923 +1   0.21899758 +1
 Tv     4.64137038 +1   3.41276032 +1   6.20345978 +1
 Tv     5.37830203 +1   4.01430483 +1  -6.34743457 +1