SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Mon Feb 22 23:32:56 2021
                                                       No. of days remaining = 365

           Empirical Formula: C40 H40 Cl8 Be8  =    96 atoms

 MERS=(2,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 (Cyclopentadienyl)-chloro-beryllium (JEFKIO)



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

          HEAT OF FORMATION       =       -449.41762 KCAL/MOL =   -1880.36332 KJ/MOL
          H.o.F. per unit cell    =        -56.17720 KCAL, for 8 unit cells, unit cell = C5 H5 Cl1 Be1
          TOTAL ENERGY            =      -7833.60595 EV
          ELECTRONIC ENERGY       =  -25414777.14537 EV
          CORE-CORE REPULSION     =   25406943.53942 EV

          VOLUME OF UNIT CELL     =        455.025 CUBIC ANGSTROMS

          DENSITY                 =          1.599 GRAMS/CC
                              A   =          6.283 ANGSTROMS
                              B   =          8.277 ANGSTROMS
                              C   =          8.751 ANGSTROMS
                            ALPHA =         90.061 DEGREES
                            BETA  =         90.418 DEGREES
                            GAMMA =         90.882 DEGREES


          VOLUME OF CLUSTER       =        910.04977 ANGSTROMS**3 =  548.044 CM**3/MOLE

          GRADIENT NORM           =         13.57082 = 1.38507 PER ATOM
          NO. OF FILLED LEVELS    =        136
          IONIZATION POTENTIAL    =         10.299255 EV
          HOMO LUMO ENERGIES (EV) =        -10.299 -0.046
          MOLECULAR WEIGHT        =        876.4774
           Pressure required to constrain translation vectors
           Tv(  97)  Pressure:   0.68 GPa
           Tv(  98)  Pressure:   0.13 GPa
           Tv(  99)  Pressure:   0.67 GPa
          SCF CALCULATIONS        =         23
          WALL-CLOCK TIME         =  6 MINUTES AND 55.023 SECONDS
          COMPUTATION TIME        =  6 MINUTES AND 51.560 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(2,1,1)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 (Cyclopentadienyl)-chloro-beryllium (JEFKIO)

 Cl    -0.02061139 +1   0.28683130 +1  -0.10112294 +1
 Be     1.83324248 +1   0.31072172 +1  -0.13463811 +1
  C     3.45491140 +1   1.29683247 +1  -0.12371934 +1
  C     3.33798753 +1   0.44271397 +1  -1.27376358 +1
  C     3.14132360 +1  -0.90070553 +1  -0.80763285 +1
  C     3.12545541 +1  -0.87558691 +1   0.62535923 +1
  C     3.30764254 +1   0.48280701 +1   1.04918587 +1
  H     3.66161877 +1   2.35044685 +1  -0.14097035 +1
  H     3.43681082 +1   0.75237009 +1  -2.29750722 +1
  H     3.07555890 +1  -1.78341137 +1  -1.42201163 +1
  H     3.03262239 +1  -1.73064525 +1   1.26855524 +1
  H     3.38049102 +1   0.82656845 +1   2.06394678 +1
 Cl    -4.57468859 +1   1.93059683 +1   2.12876847 +1
 Be    -4.40914755 +1   0.08953047 +1   2.27330457 +1
  C    -5.20637793 +1  -1.63043565 +1   2.28833330 +1
  C    -4.42210680 +1  -1.37564852 +1   3.46609862 +1
  C    -3.08875708 +1  -1.04942231 +1   3.04515675 +1
  C    -3.05335597 +1  -1.08775360 +1   1.61267386 +1
  C    -4.36407504 +1  -1.43400274 +1   1.14331981 +1
  H    -6.22937674 +1  -1.95515578 +1   2.27237592 +1
  H    -4.76479371 +1  -1.47395663 +1   4.47959130 +1
  H    -2.24496641 +1  -0.86485353 +1   3.68974140 +1
  H    -2.18692462 +1  -0.92031092 +1   1.00105856 +1
  H    -4.65539536 +1  -1.57778383 +1   0.11935064 +1
 Cl     3.69784696 +1  -1.31018357 +1  -4.15809191 +1
 Be     1.84447902 +1  -1.33836569 +1  -4.18133211 +1
  C     0.23100050 +1  -2.33291340 +1  -4.14254849 +1
  C     0.36837597 +1  -1.55015366 +1  -5.34069508 +1
  C     0.54508344 +1  -0.17918686 +1  -4.95531316 +1
  C     0.52905503 +1  -0.11698582 +1  -3.52326424 +1
  C     0.34420543 +1  -1.44746461 +1  -3.01949299 +1
  H     0.03639215 +1  -3.38698525 +1  -4.09628491 +1
  H     0.29875766 +1  -1.92267151 +1  -6.34599074 +1
  H     0.62430660 +1   0.66469351 +1  -5.62252527 +1
  H     0.60049174 +1   0.77736883 +1  -2.93432478 +1
  H     0.24749317 +1  -1.73051707 +1  -1.98771716 +1
 Cl     3.93486779 +1  -7.47975709 +1  -1.44302462 +1
 Be     3.75116136 +1  -5.63950866 +1  -1.53887307 +1
  C     4.57855251 +1  -3.93975536 +1  -1.63857776 +1
  C     3.73985443 +1  -4.07907880 +1  -0.47868533 +1
  C     2.41999035 +1  -4.42184687 +1  -0.92677909 +1
  C     2.44706004 +1  -4.51018170 +1  -2.35739005 +1
  C     3.78146132 +1  -4.21993592 +1  -2.79835657 +1
  H     5.60788400 +1  -3.63566529 +1  -1.63835706 +1
  H     4.04006809 +1  -3.90149701 +1   0.53794140 +1
  H     1.54602021 +1  -4.53883350 +1  -0.30554857 +1
  H     1.60288868 +1  -4.71558713 +1  -2.98787759 +1
  H     4.11693310 +1  -4.16229748 +1  -3.81748180 +1
 Cl     4.14215560 +1   4.95544101 +1  -0.23091664 +1
 Be     5.99528857 +1   4.97447158 +1  -0.27158896 +1
  C     7.60296378 +1   5.97927937 +1  -0.26736545 +1
  C     7.48541828 +1   5.13695308 +1  -1.42587509 +1
  C     7.30807732 +1   3.78635348 +1  -0.97338518 +1
  C     7.30764310 +1   3.79515357 +1   0.46029620 +1
  C     7.47973603 +1   5.15026128 +1   0.89760823 +1
  H     7.79044035 +1   7.03663748 +1  -0.27423846 +1
  H     7.56794148 +1   5.46025209 +1  -2.44762282 +1
  H     7.24437114 +1   2.90875696 +1  -1.59564809 +1
  H     7.23147633 +1   2.93158833 +1   1.09342434 +1
  H     7.55941120 +1   5.48444909 +1   1.91502293 +1
 Cl    -0.32745509 +1   6.62624709 +1   1.96900153 +1
 Be    -0.14175072 +1   4.78701872 +1   2.10608471 +1
  C    -0.98683586 +1   3.08977275 +1   2.14905786 +1
  C    -0.20118875 +1   3.34751557 +1   3.32531304 +1
  C     1.14206311 +1   3.63262784 +1   2.90467202 +1
  C     1.18235380 +1   3.56596156 +1   1.47313735 +1
  C    -0.13514486 +1   3.24341010 +1   1.00451122 +1
  H    -2.01941947 +1   2.79505788 +1   2.13370391 +1
  H    -0.55182707 +1   3.28098551 +1   4.33913797 +1
  H     1.98871836 +1   3.80986651 +1   3.54896879 +1
  H     2.05594694 +1   3.69474112 +1   0.86181699 +1
  H    -0.42482885 +1   3.08716566 +1  -0.01780925 +1
 Cl     7.92092295 +1   3.39086264 +1  -4.33614521 +1
 Be     6.06801138 +1   3.34416306 +1  -4.35040715 +1
  C     4.46361857 +1   2.33431819 +1  -4.29817186 +1
  C     4.57527040 +1   3.13171191 +1  -5.48905286 +1
  C     4.74725723 +1   4.49939412 +1  -5.09058436 +1
  C     4.75323061 +1   4.54561003 +1  -3.65782958 +1
  C     4.58891310 +1   3.20773192 +1  -3.16709089 +1
  H     4.27664079 +1   1.27805089 +1  -4.26267346 +1
  H     4.48883733 +1   2.76976447 +1  -6.49627415 +1
  H     4.80683473 +1   5.35095604 +1  -5.74943850 +1
  H     4.82776789 +1   5.43353912 +1  -3.05912075 +1
  H     4.51333793 +1   2.91311770 +1  -2.13628787 +1
 Cl     8.16548131 +1  -2.79877636 +1  -1.61424106 +1
 Be     7.97548602 +1  -0.95824348 +1  -1.70481564 +1
  C     8.79051660 +1   0.74949628 +1  -1.79038444 +1
  C     7.96060033 +1   0.59237890 +1  -0.62738753 +1
  C     6.64082637 +1   0.24399606 +1  -1.06996933 +1
  C     6.65780808 +1   0.17429524 +1  -2.50168088 +1
  C     7.98696716 +1   0.47875807 +1  -2.94771795 +1
  H     9.81955226 +1   1.05581721 +1  -1.79363807 +1
  H     8.26728191 +1   0.75864257 +1   0.38909804 +1
  H     5.77356349 +1   0.11131490 +1  -0.44337539 +1
  H     5.81002537 +1  -0.02830672 +1  -3.12869588 +1
  H     8.31611727 +1   0.55223406 +1  -3.96732482 +1
 Tv     8.37922703 +1   9.35874915 +1  -0.34112012 +1
 Tv    -0.16639411 +1   0.27926140 +1   8.27043808 +1
 Tv    -6.56325083 +1   5.77835528 +1  -0.33647486 +1