SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 21:27:58 2021
                                                       No. of days remaining = 364

           Empirical Formula: C24 O24 Re12 F44  =   104 atoms

 MERS=(1,1,1) UHF MS=4  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Hexacarbonyl-rhenium(i) (mu-2-fluoro)-bis(pentafluoro-rhenium(v)) (FUZJOZ)



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

          HEAT OF FORMATION       =      -2986.39245 KCAL/MOL =  -12495.06602 KJ/MOL
          H.o.F. per unit cell    =       -746.59811 KCAL, for 4 unit cells, unit cell = C6 O6 Re3 F11
          TOTAL ENERGY            =     -33224.65803 EV
          ELECTRONIC ENERGY       =  -68107775.63309 EV
          CORE-CORE REPULSION     =   68074550.97507 EV

          VOLUME OF UNIT CELL     =       1681.978 CUBIC ANGSTROMS

          DENSITY                 =          3.695 GRAMS/CC
                              A   =          8.365 ANGSTROMS
                              B   =         14.177 ANGSTROMS
                              C   =         14.200 ANGSTROMS
                            ALPHA =         87.762 DEGREES
                            BETA  =         91.623 DEGREES
                            GAMMA =         90.008 DEGREES


          GRADIENT NORM           =         10.82068 = 1.06105 PER ATOM
          (SZ)                    =          4.000000
          (S**2)                  =         20.009336
          NO. OF ALPHA ELECTRONS  =        320
          NO. OF BETA  ELECTRONS  =        312
          IONIZATION POTENTIAL    =          7.771614 EV
          ALPHA SOMO LUMO (EV)    =         -7.772 -0.540
          BETA  SOMO LUMO (EV)    =         -7.773 -0.467
          MOLECULAR WEIGHT        =       3742.6632
           Pressure required to constrain translation vectors
           Tv( 105)  Pressure:   0.23 GPa
           Tv( 106)  Pressure:   0.14 GPa
           Tv( 107)  Pressure:   0.22 GPa
          SCF CALCULATIONS        =         26
          WALL-CLOCK TIME         = 11 MINUTES AND 35.461 SECONDS
          COMPUTATION TIME        = 11 MINUTES AND 31.142 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,1,1) UHF MS=4  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Hexacarbonyl-rhenium(i) (mu-2-fluoro)-bis(pentafluoro-rhenium(v)) (FUZJOZ)

 Re    -0.30901210 +1   0.22088797 +1  -0.26185517 +1
  F    -3.25904972 +1  -2.33546362 +1  -0.61607679 +1
  F    -3.57024933 +1  -0.37505776 +1   0.34650282 +1
  F    -6.20781425 +1  -0.29130035 +1  -1.96988011 +1
  F    -5.92816682 +1  -0.47855705 +1   0.26375609 +1
  F    -5.73346339 +1  -2.47312178 +1  -0.86136485 +1
  F    -4.41682514 +1  -1.99873471 +1  -2.58347020 +1
 Re    -2.53187509 +1  -3.87732832 +1   0.48829446 +1
  F    -4.40368432 +1  -3.90031583 +1   0.49072276 +1
  F    -2.98804813 +1  -3.99302543 +1   2.32192129 +1
  F    -2.81041159 +1  -5.72055290 +1   0.76149435 +1
  F    -3.01881690 +1  -4.55155100 +1  -1.19780193 +1
  F    -1.11296903 +1  -3.24588835 +1  -0.60119762 +1
 Re    -4.69662821 +1  -0.94794187 +1  -1.07538706 +1
 Re     2.90729614 +1  -8.71186343 +1   6.38620125 +1
  F     3.09769143 +1  -6.86597682 +1   6.74695969 +1
  F     4.12320920 +1  -9.75878053 +1   5.41092933 +1
  F     3.15839982 +1  -7.61833562 +1   4.72738130 +1
  F     3.02275490 +1 -10.48741665 +1   7.31077000 +1
  F     4.37678932 +1  -8.56752686 +1   7.52554946 +1
  F     1.28773495 +1  -7.86582568 +1   5.93353630 +1
 Re     3.85676549 +1  -5.67122981 +1   4.43088731 +1
  F     2.62367282 +1  -6.07035345 +1   3.05762752 +1
  F     4.05207022 +1  -4.23835718 +1   5.64552359 +1
  F     5.19994148 +1  -4.49990220 +1   3.80263697 +1
  F     4.86430338 +1  -6.71140494 +1   3.24043891 +1
  F     5.03279571 +1  -6.71389054 +1   5.43964486 +1
 Re     0.40474919 +1   1.11931479 +1   4.16655780 +1
  F     0.67328768 +1  -0.92538893 +1   3.93061825 +1
  F    -0.92917820 +1   0.53070759 +1   2.94483732 +1
  F     1.76420463 +1   2.37921151 +1   4.11519903 +1
  F    -0.17638549 +1   2.58525555 +1   5.17877137 +1
  F    -0.88349426 +1   0.39411830 +1   5.31625340 +1
  F     1.31248636 +1   0.33272482 +1   5.60762190 +1
 Re     2.31390215 +1  -2.05716667 +1   3.89446837 +1
  F     1.28089940 +1  -2.92273433 +1   5.18592398 +1
  F     0.99655552 +1  -3.12218508 +1   3.06688857 +1
  F     3.05427640 +1  -3.87539212 +1   3.77503312 +1
  F     2.77883618 +1  -0.23552995 +1   3.92596886 +1
  F     2.14640381 +1  -1.47811889 +1   2.10765782 +1
 Re    -1.64727265 +1 -10.34305709 +1   2.32271086 +1
  F    -0.53019964 +1  -8.89859092 +1   1.44538121 +1
  F    -1.71768880 +1 -11.89638458 +1   1.27720026 +1
  F     0.10719058 +1 -10.99807299 +1   2.29417283 +1
  F    -1.60322959 +1 -11.98374575 +1   3.47549920 +1
  F    -2.42007333 +1  -9.47076696 +1   0.78154202 +1
  F    -0.78463100 +1  -9.78351712 +1   3.90176333 +1
 Re    -0.93843594 +1  -8.07274660 +1  -0.42793293 +1
  F    -0.92249270 +1  -6.84503029 +1   0.96378116 +1
  F    -2.35796167 +1  -8.64815341 +1  -1.50733703 +1
  F    -0.26003153 +1  -8.19248227 +1  -2.17663239 +1
  F     0.92597907 +1  -7.90537978 +1  -0.35441903 +1
  F    -0.46055988 +1  -9.88389820 +1  -0.52902931 +1
 Re     0.10832839 +1   5.64189721 +1   6.36940719 +1
  C     1.31537075 +1   6.45341078 +1   7.47763251 +1
  C    -0.02588799 +1   3.90846694 +1   7.37360775 +1
  C    -1.56416501 +1   6.18881681 +1   7.36375898 +1
  C     0.09748998 +1   7.36100090 +1   5.38948757 +1
  C     1.79317679 +1   4.92659532 +1   5.52166179 +1
  O     2.33179859 +1   7.08273618 +1   7.87343576 +1
  O    -0.21985776 +1   2.90387354 +1   7.90071335 +1
  O    -2.48762437 +1   6.40144720 +1   8.00484912 +1
  O     0.02455082 +1   8.39138954 +1   4.87832655 +1
  O     2.78079016 +1   4.46983631 +1   5.17144822 +1
  C    -0.72976508 +1   4.95003674 +1   4.89812194 +1
  O    -0.99140319 +1   4.57090246 +1   3.73653345 +1
  C     0.92520795 +1   0.49647881 +1   1.17441283 +1
  C    -1.08233954 +1   1.81703753 +1   0.36444638 +1
  C    -1.23634782 +1  -1.03408459 +1   0.84887174 +1
  C     0.73074831 +1  -1.37805807 +1  -0.97317294 +1
  C     0.67393379 +1   1.30881742 +1  -1.64408553 +1
  O     1.27743080 +1   0.76114919 +1   2.29981597 +1
  O    -1.24581109 +1   2.92388142 +1   0.82667752 +1
  O    -1.80679312 +1  -2.01437185 +1   1.24227916 +1
  O     1.36889082 +1  -2.21112197 +1  -1.42229065 +1
  O     1.22888554 +1   1.81772431 +1  -2.50545877 +1
  C    -1.77229758 +1  -0.03586321 +1  -1.44924970 +1
  O    -2.87311109 +1  -0.25742648 +1  -1.87638566 +1
 Re    -0.80162671 +1  -6.21465833 +1   4.10916789 +1
  C    -1.99066517 +1  -7.39743935 +1   3.29416702 +1
  C    -0.68862894 +1  -5.13962678 +1   2.59130992 +1
  C     0.53446132 +1  -7.55871036 +1   3.47857428 +1
  C    -1.11678960 +1  -7.32136442 +1   5.78188119 +1
  C    -2.12619441 +1  -4.89159984 +1   4.86019914 +1
  O    -2.36720007 +1  -8.46679545 +1   2.81838100 +1
  O    -0.90062843 +1  -4.48346579 +1   1.57592370 +1
  O     1.28967061 +1  -8.38014554 +1   3.20392815 +1
  O    -1.31964161 +1  -7.92906486 +1   6.72954874 +1
  O    -2.84387119 +1  -4.16628171 +1   5.38279581 +1
  C     0.76688943 +1  -5.52096543 +1   4.89881428 +1
  O     1.95626996 +1  -5.42450581 +1   5.15095162 +1
 Re     6.34137228 +1  -1.52461222 +1   5.52734851 +1
  C     5.41535196 +1  -1.80534610 +1   3.77964825 +1
  C     6.51492238 +1  -3.51598902 +1   5.72123315 +1
  C     8.24650306 +1  -1.53435976 +1   4.80723849 +1
  C     6.31451914 +1   0.50726129 +1   5.41017971 +1
  C     4.53578977 +1  -1.62662448 +1   5.98123855 +1
  O     4.30116959 +1  -1.98312870 +1   3.32231429 +1
  O     6.61579022 +1  -4.65333801 +1   5.83338820 +1
  O     9.27059841 +1  -1.64457618 +1   4.31101921 +1
  O     6.40194563 +1   1.64632479 +1   5.42995602 +1
  O     3.36704324 +1  -1.80948899 +1   5.66322632 +1
  C     6.90043526 +1  -1.41579286 +1   7.24309150 +1
  O     7.33839281 +1  -1.57689375 +1   8.39667551 +1
 Tv     6.32130178 +1  -0.60383498 +1  -5.44486803 +1
 Tv    -8.95289708 +1  -4.88151669 +1  -9.84952435 +1
 Tv    -3.12149704 +1  13.11449688 +1  -4.46032054 +1