SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.044M)
                                                       Fri Feb 21 05:38:16 2020
                                                       No. of days remaining = 357

           Empirical Formula: C32 H32 O4  =    68 atoms

 MERS=(1,1,1) CCDC GNORM=4
 Acetophenone  (ACETPH)



     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =       -146.44420 KCAL/MOL =    -612.72254 KJ/MOL
          H.o.F. per unit cell    =        -36.61105 KCAL, for   4 unit cells
          TOTAL ENERGY            =      -5543.94325 EV
          ELECTRONIC ENERGY       =  -17891482.65069 EV
          CORE-CORE REPULSION     =   17885938.70744 EV

          VOLUME OF UNIT CELL     =        613.544 CUBIC ANGSTROMS

          DENSITY                 =          1.301 GRAMS/CC
                              A   =          8.524 ANGSTROMS
                              B   =          8.448 ANGSTROMS
                              C   =         10.039 ANGSTROMS
                            ALPHA =         90.431 DEGREES
                            BETA  =         58.074 DEGREES
                            GAMMA =         89.521 DEGREES


          GRADIENT NORM           =          2.86959 = 0.34799 PER ATOM
          NO. OF FILLED LEVELS    =         92
          IONIZATION POTENTIAL    =         10.379495 EV
          HOMO LUMO ENERGIES (EV) =        -10.379 -1.189
          MOLECULAR WEIGHT        =        480.6024
           Pressure required to constrain translation vectors
           Tv(  69)  Pressure:  -0.06 GPa
           Tv(  70)  Pressure:   0.02 GPa
           Tv(  71)  Pressure:  -0.07 GPa
          SCF CALCULATIONS        =         34
          WALL-CLOCK TIME         =  2 MINUTES AND 47.854 SECONDS
          COMPUTATION TIME        =  4 MINUTES AND 54.461 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) CCDC GNORM=4
 Acetophenone  (ACETPH)

  O     0.02212461 +1  -0.08381754 +1   0.10638376 +1
  C     2.75239240 +1  -4.14436048 +1   2.92939729 +1
  C     1.57594117 +1  -4.01557001 +1   3.66219735 +1
  C     0.71616022 +1  -2.94641442 +1   3.41886641 +1
  C     1.03434693 +1  -2.00893110 +1   2.43701816 +1
  C     2.21045488 +1  -2.13590425 +1   1.70163485 +1
  C     4.33873623 +1  -3.38386983 +1   1.19324990 +1
  C     4.68567052 +1  -2.43043965 +1   0.09752306 +1
  H     3.42555849 +1  -4.98844284 +1   3.12482459 +1
  H     1.33256276 +1  -4.75607364 +1   4.42400573 +1
  H    -0.20853505 +1  -2.84812997 +1   3.99637104 +1
  H     0.35965960 +1  -1.17634660 +1   2.23270292 +1
  H     2.44195216 +1  -1.39729264 +1   0.93033110 +1
  H     4.80008169 +1  -1.40197059 +1   0.47620877 +1
  H     5.63159615 +1  -2.69992471 +1  -0.39610799 +1
  H     3.90438965 +1  -2.40556818 +1  -0.68387751 +1
  O     5.07975450 +1  -4.30882800 +1   1.46154661 +1
  C     3.07564849 +1  -3.20370371 +1   1.94690494 +1
  C     1.98389561 +1   1.06070899 +1  -0.46633498 +1
  C     2.30211187 +1   0.11498456 +1  -1.44563259 +1
  C     3.46763306 +1   0.24787218 +1  -2.19540614 +1
  C     4.32625308 +1   1.32097481 +1  -1.96644789 +1
  C     4.01089763 +1   2.26650192 +1  -0.99185471 +1
  C     2.84126959 +1   2.14025400 +1  -0.24625723 +1
  C     0.73966087 +1   0.87417528 +1   0.31676600 +1
  C     0.38255485 +1   1.86823616 +1   1.37242151 +1
  H     1.63423482 +1  -0.73592131 +1  -1.62622518 +1
  H     3.70390810 +1  -0.49303086 +1  -2.95903673 +1
  H     5.24701298 +1   1.41719880 +1  -2.55027761 +1
  H     4.68262298 +1   3.10441241 +1  -0.80153393 +1
  H     2.60870612 +1   2.89004281 +1   0.51345862 +1
  H     0.27098517 +1   2.88176417 +1   0.95645136 +1
  H    -0.56473453 +1   1.61414170 +1   1.87097845 +1
  H     1.16048910 +1   1.92347223 +1   2.15706622 +1
  C    -5.30034848 +1  -0.06143956 +1   3.17795721 +1
  C    -4.98724697 +1   0.87242580 +1   2.18593470 +1
  C    -3.81202377 +1   0.74746872 +1   1.45078353 +1
  C    -2.94498488 +1  -0.31464086 +1   1.69801111 +1
  C    -3.25903301 +1  -1.25321056 +1   2.67987957 +1
  C    -4.43275712 +1  -1.12790078 +1   3.42000385 +1
  C    -6.55449335 +1   0.12978896 +1   3.94364815 +1
  C    -6.90402510 +1  -0.82208397 +1   5.03959294 +1
  H    -5.66940611 +1   1.70744194 +1   1.98549976 +1
  H    -3.57411447 +1   1.48578188 +1   0.68508808 +1
  H    -2.01743508 +1  -0.40544264 +1   1.12356111 +1
  H    -2.58343761 +1  -2.08687151 +1   2.87730821 +1
  H    -4.66094794 +1  -1.86875919 +1   4.18987962 +1
  H    -7.01735681 +1  -1.85135723 +1   4.66377243 +1
  H    -7.85108010 +1  -0.55087707 +1   5.52946421 +1
  H    -6.12828095 +1  -0.84728196 +1   5.82626054 +1
  O    -7.28708888 +1   1.06467596 +1   3.68552973 +1
  C     0.16016768 +1   4.26853107 +1  -1.72257121 +1
  C    -0.16166101 +1   5.21107811 +1  -0.74121532 +1
  C    -1.32671120 +1   5.07279317 +1   0.00764334 +1
  C    -2.17959584 +1   3.99539336 +1  -0.22044229 +1
  C    -1.86472041 +1   3.05809343 +1  -1.20229043 +1
  C    -0.69742317 +1   3.19125234 +1  -1.95094075 +1
  C     1.41082460 +1   4.46017018 +1  -2.49369230 +1
  C     1.77534363 +1   3.47857295 +1  -3.55784107 +1
  H     0.50369435 +1   6.06346982 +1  -0.55971192 +1
  H    -1.56693761 +1   5.81048878 +1   0.77215586 +1
  H    -3.09619805 +1   3.88885204 +1   0.36819058 +1
  H    -2.53658988 +1   2.22105023 +1  -1.39406026 +1
  H    -0.46780227 +1   2.44874627 +1  -2.71867938 +1
  H     1.90013131 +1   2.46295965 +1  -3.15067241 +1
  H     2.71643037 +1   3.74914536 +1  -4.05905479 +1
  H     0.99771052 +1   3.41771383 +1  -4.34152499 +1
  O     2.12736371 +1   5.41463052 +1  -2.26384386 +1
 Tv     4.50954272 +1   0.10388911 +1  -7.23289754 +1
 Tv    -0.12964529 +1   8.44728019 +1  -0.04280186 +1
 Tv    10.03911083 +1   0.07850119 +1   0.00333126 +1