SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Wed Feb 24 01:30:44 2021
                                                       No. of days remaining = 363

           Empirical Formula: Kr36  =    36 atoms

 MERS=(2,3,3)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Krypton (Kr) (ICSD 9785)
 H=0 hr=element


     GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =        -24.38838 KCAL/MOL =    -102.04099 KJ/MOL
          H.o.F. per unit cell    =         -0.67746 KCAL, for 36 unit cells, unit cell = Kr1
          TOTAL ENERGY            =      -9324.69185 EV
          ELECTRONIC ENERGY       =  -10677078.95716 EV
          CORE-CORE REPULSION     =   10667754.26530 EV

          VOLUME OF UNIT CELL     =         91.838 CUBIC ANGSTROMS

          DENSITY                 =          3.030 GRAMS/CC
                              A   =          6.550 ANGSTROMS
                              B   =          4.018 ANGSTROMS
                              C   =          4.019 ANGSTROMS
                            ALPHA =        119.731 DEGREES
                            BETA  =         90.012 DEGREES
                            GAMMA =         90.008 DEGREES


          VOLUME OF CLUSTER       =       1653.08936 ANGSTROMS**3 =  995.513 CM**3/MOLE

          GRADIENT NORM           =          0.85770 = 0.14295 PER ATOM
          NO. OF FILLED LEVELS    =        108
          IONIZATION POTENTIAL    =          5.889080 EV
          HOMO LUMO ENERGIES (EV) =         -5.889  2.818
          MOLECULAR WEIGHT        =       3016.8000
           Pressure required to constrain translation vectors
           Tv(  37)  Pressure:   0.01 GPa
           Tv(  38)  Pressure:   0.01 GPa
           Tv(  39)  Pressure:   0.01 GPa
          SCF CALCULATIONS        =          1
          WALL-CLOCK TIME         =          2.150 SECONDS
          COMPUTATION TIME        =          2.132 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,3,3)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Krypton (Kr) (ICSD 9785)
 H=0 hr=element
 Kr     0.00069812 +1   0.00080597 +1   0.00371144 +1
 Kr    -3.33434928 +1  -0.94290989 +1   2.00320056 +1
 Kr     5.33306303 +1   3.77234432 +1   0.00356713 +1
 Kr     1.99821293 +1   2.82895222 +1   2.00339834 +1
 Kr    -2.00145059 +1   2.82799531 +1  -1.99863451 +1
 Kr    -5.33381543 +1   1.88413350 +1   0.00106168 +1
 Kr     3.33087040 +1   6.59955026 +1  -1.99732700 +1
 Kr    -0.00131369 +1   5.65597476 +1   0.00123746 +1
 Kr    -4.00304982 +1   5.65916127 +1  -3.99917879 +1
 Kr    -7.33625522 +1   4.71315397 +1  -1.99936519 +1
 Kr     1.32935553 +1   9.43056726 +1  -3.99941382 +1
 Kr    -2.00221966 +1   8.48510447 +1  -1.99925572 +1
 Kr     2.00182620 +1  -2.82859509 +1  -2.00042231 +1
 Kr    -1.33151958 +1  -3.77374297 +1   0.00088970 +1
 Kr     7.33419633 +1   0.94295410 +1  -2.00055987 +1
 Kr     4.00103309 +1  -0.00182475 +1   0.00105304 +1
 Kr    -0.00030303 +1   0.00002334 +1  -3.99975754 +1
 Kr    -3.33252403 +1  -0.94525828 +1  -1.99994576 +1
 Kr     5.33200755 +1   3.77159534 +1  -3.99984563 +1
 Kr     2.00008962 +1   2.82667245 +1  -1.99983898 +1
 Kr    -2.00188925 +1   2.82828359 +1  -6.00171819 +1
 Kr    -5.33369173 +1   1.88509264 +1  -4.00328734 +1
 Kr     3.33187645 +1   6.59982217 +1  -6.00170869 +1
 Kr    -0.00094678 +1   5.65704766 +1  -4.00330029 +1
 Kr     4.00122575 +1  -5.65743551 +1  -3.99994222 +1
 Kr     0.66728168 +1  -6.60207117 +1  -1.99816873 +1
 Kr     9.33347692 +1  -1.88589378 +1  -3.99996084 +1
 Kr     5.99990363 +1  -2.83017129 +1  -1.99793627 +1
 Kr     2.00199609 +1  -2.83026473 +1  -6.00229602 +1
 Kr    -1.33341315 +1  -3.77197997 +1  -4.00035600 +1
 Kr     7.33427020 +1   0.94131360 +1  -6.00232932 +1
 Kr     3.99918140 +1  -0.00004218 +1  -4.00024885 +1
 Kr     0.00050035 +1  -0.00057271 +1  -8.00250337 +1
 Kr    -3.33447151 +1  -0.94312702 +1  -6.00355346 +1
 Kr     5.33265424 +1   3.77091117 +1  -8.00262386 +1
 Kr     1.99803997 +1   2.82880599 +1  -6.00348218 +1
 Tv    10.69548861 +1   7.56499295 +1   0.00066513 +1
 Tv    -6.02067205 +1   8.50967458 +1  -6.05111961 +1
 Tv     6.01918994 +1  -8.51373537 +1  -6.05254642 +1