SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 20.056M)
                                                       Sat Mar  7 12:45:54 2020
                                                       No. of days remaining = 355

           Empirical Formula: V54  =    54 atoms

 UHF MS=27 MERS=(3,3,3) GNORM=4
 Vanadium (V) (ICSD 171003) bcc
 h=0 hr=element


     HERBERTS TEST WAS SATISFIED IN BFGS
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =         87.98028 KCAL/MOL =     368.10951 KJ/MOL
          H.o.F. per unit cell    =          1.62926 KCAL, for  54 unit cells
          TOTAL ENERGY            =      -6756.21791 EV
          ELECTRONIC ENERGY       =  -32547820.92340 EV
          CORE-CORE REPULSION     =   32541064.70549 EV

          VOLUME OF UNIT CELL     =         27.953 CUBIC ANGSTROMS

          DENSITY                 =          6.052 GRAMS/CC
                              A   =          3.007 ANGSTROMS
                              B   =          3.066 ANGSTROMS
                              C   =          3.031 ANGSTROMS
                            ALPHA =         90.064 DEGREES
                            BETA  =         90.080 DEGREES
                            GAMMA =         90.097 DEGREES


          VOLUME OF CLUSTER       =        754.71962 ANGSTROMS**3 =  454.502 CM**3/MOLE

          GRADIENT NORM           =         26.93597 = 3.66552 PER ATOM
          (SZ)                    =         27.000000
          (S**2)                  =        756.698693
          NO. OF ALPHA ELECTRONS  =        162
          NO. OF BETA  ELECTRONS  =        108
          IONIZATION POTENTIAL    =          4.551992 EV
          ALPHA SOMO LUMO (EV)    =         -4.552 -0.197
          BETA  SOMO LUMO (EV)    =         -5.146 -1.250
          MOLECULAR WEIGHT        =       2750.8410
           Pressure required to constrain translation vectors
           Tv(  55)  Pressure:   1.26 GPa
           Tv(  56)  Pressure:   0.81 GPa
           Tv(  57)  Pressure:   0.09 GPa
          SCF CALCULATIONS        =         19
          WALL-CLOCK TIME         = 54 MINUTES AND  8.703 SECONDS
          COMPUTATION TIME        =  4 HOURS 20 MINUTES AND 34.414 SECONDS


          FINAL GEOMETRY OBTAINED
 UHF MS=27 MERS=(3,3,3) GNORM=4
 Vanadium (V) (ICSD 171003) bcc
 h=0 hr=element
  V     0.01015102 +1   0.03600382 +1   0.00278084 +1
  V    -2.61242036 +1   0.05440168 +1   0.01858546 +1
  V     1.72309490 +1   2.48265708 +1   0.01453125 +1
  V    -0.88418152 +1   2.50390442 +1   0.02311406 +1
  V     3.47222149 +1   4.93642373 +1   0.02602081 +1
  V     0.85204999 +1   4.93362815 +1   0.02957054 +1
  V     1.76867317 +1  -1.22092532 +1  -2.16050366 +1
  V    -0.85475928 +1  -1.19640514 +1  -2.16598760 +1
  V     3.50082838 +1   1.23182382 +1  -2.13860331 +1
  V     0.89274034 +1   1.24809855 +1  -2.13854675 +1
  V     5.23245276 +1   3.68977336 +1  -2.15222250 +1
  V     2.60582381 +1   3.69942728 +1  -2.13911255 +1
  V     3.54091446 +1  -2.47718046 +1  -4.32939849 +1
  V     0.89671231 +1  -2.44865327 +1  -4.32311474 +1
  V     5.27912535 +1  -0.03581144 +1  -4.34188763 +1
  V     2.64386051 +1   0.00277597 +1  -4.31327490 +1
  V     7.02160276 +1   2.42937512 +1  -4.31403502 +1
  V     4.37062863 +1   2.46659667 +1  -4.30712351 +1
  V     1.73972400 +1  -1.20647494 +1   2.14772326 +1
  V    -0.88147169 +1  -1.18761965 +1   2.16894243 +1
  V     3.46752184 +1   1.24383150 +1   2.13923529 +1
  V     0.86208681 +1   1.25528547 +1   2.15731232 +1
  V     5.19973428 +1   3.69521146 +1   2.16440548 +1
  V     2.57949992 +1   3.70098129 +1   2.17394996 +1
  V     3.50234116 +1  -2.46224047 +1  -0.03810766 +1
  V     0.88527656 +1  -2.44025265 +1  -0.00947723 +1
  V     5.23695894 +1  -0.01487025 +1  -0.02005706 +1
  V     2.60899444 +1   0.02100021 +1  -0.00244175 +1
  V     6.98876611 +1   2.43617087 +1  -0.00946328 +1
  V     4.33706435 +1   2.46099227 +1   0.00621970 +1
  V     5.26878769 +1  -3.71043918 +1  -2.19618408 +1
  V     2.66340199 +1  -3.70587335 +1  -2.18441869 +1
  V     7.00316890 +1  -1.25048170 +1  -2.18864343 +1
  V     4.37705357 +1  -1.23330543 +1  -2.18212644 +1
  V     8.73577544 +1   1.19055122 +1  -2.18425540 +1
  V     6.13151215 +1   1.19747014 +1  -2.16866941 +1
  V     3.48139870 +1  -2.45408024 +1   4.28074931 +1
  V     0.83471164 +1  -2.42814786 +1   4.29346557 +1
  V     5.22311601 +1  -0.01644997 +1   4.30108736 +1
  V     2.58506389 +1   0.02290850 +1   4.29724078 +1
  V     6.95564047 +1   2.44740805 +1   4.29182365 +1
  V     4.30640266 +1   2.48051890 +1   4.30528181 +1
  V     5.24202390 +1  -3.71065611 +1   2.12164583 +1
  V     2.63661315 +1  -3.69107598 +1   2.11893551 +1
  V     6.96686707 +1  -1.24138812 +1   2.11826137 +1
  V     4.34347522 +1  -1.22823918 +1   2.12678731 +1
  V     8.71092720 +1   1.20682419 +1   2.12915985 +1
  V     6.09752505 +1   1.20895154 +1   2.13818760 +1
  V     7.00513446 +1  -4.95699692 +1  -0.06027254 +1
  V     4.37632932 +1  -4.93742975 +1  -0.04343287 +1
  V     8.75029977 +1  -2.50679196 +1  -0.04745382 +1
  V     6.13134672 +1  -2.48756224 +1  -0.03381580 +1
  V    10.47016691 +1  -0.04177014 +1  -0.04033864 +1
  V     7.85307179 +1  -0.02542544 +1  -0.03257465 +1
 Tv     5.21229261 +1   7.36447638 +1   0.02259313 +1
 Tv     5.30553518 +1  -3.75425375 +1  -6.51034920 +1
 Tv     5.23004465 +1  -3.73695282 +1   6.43153334 +1