SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 18:53:03 2021
                                                       No. of days remaining = 364

           Empirical Formula: H16 O32 Cr16  =    64 atoms

 UHF MS=24 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 CrO(OH)



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

          HEAT OF FORMATION       =      -2950.33906 KCAL/MOL =  -12344.21863 KJ/MOL
          H.o.F. per unit cell    =       -184.39619 KCAL, for 16 unit cells, unit cell = H1 O2 Cr1
          TOTAL ENERGY            =     -14049.51598 EV
          ELECTRONIC ENERGY       =  -52998872.79410 EV
          CORE-CORE REPULSION     =   52984823.27812 EV

          VOLUME OF UNIT CELL     =         64.464 CUBIC ANGSTROMS

          DENSITY                 =          4.379 GRAMS/CC
                              A   =          3.014 ANGSTROMS
                              B   =          4.405 ANGSTROMS
                              C   =          4.856 ANGSTROMS
                            ALPHA =         90.234 DEGREES
                            BETA  =         90.078 DEGREES
                            GAMMA =         89.310 DEGREES


          VOLUME OF CLUSTER       =        515.71522 ANGSTROMS**3 =  310.571 CM**3/MOLE

          GRADIENT NORM           =         15.22659 = 1.90332 PER ATOM
          (SZ)                    =         24.000000
          (S**2)                  =        600.093438
          NO. OF ALPHA ELECTRONS  =        176
          NO. OF BETA  ELECTRONS  =        128
          IONIZATION POTENTIAL    =          7.660070 EV
          ALPHA SOMO LUMO (EV)    =         -7.660  0.476
          BETA  SOMO LUMO (EV)    =        -10.488 -0.149
          MOLECULAR WEIGHT        =       1360.0432
           Pressure required to constrain translation vectors
           Tv(  65)  Pressure:   0.14 GPa
           Tv(  66)  Pressure:  -0.90 GPa
           Tv(  67)  Pressure:   0.38 GPa
          SCF CALCULATIONS        =        315
          WALL-CLOCK TIME         =  4 HOURS 22 MINUTES AND 40.292 SECONDS
          COMPUTATION TIME        =  4 HOURS 20 MINUTES AND 45.281 SECONDS


          FINAL GEOMETRY OBTAINED
 UHF MS=24 MERS=(2,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 CrO(OH)

 Cr     0.06452466 +1   0.08099737 +1   0.01238028 +1
 Cr     3.54826561 +1   0.06772229 +1  -0.07443571 +1
  O     1.80023762 +1   0.91690741 +1   0.14284478 +1
  O     0.72250461 +1  -1.70907943 +1   0.45077383 +1
  O    -1.82700629 +1  -0.76630138 +1  -0.20507759 +1
  O     0.46705620 +1  -0.52655503 +1  -1.91751192 +1
  H    -1.76936249 +1  -1.23276584 +1   0.72123083 +1
  H    -0.44050843 +1  -0.80354710 +1  -2.33060095 +1
 Cr     1.33538983 +1  -2.31112475 +1  -1.30725117 +1
 Cr     4.81965152 +1  -2.32386565 +1  -1.39434872 +1
  O     3.07239924 +1  -1.47563230 +1  -1.17602475 +1
  O     1.99452161 +1  -4.10210477 +1  -0.86844786 +1
  O    -0.55476119 +1  -3.16069055 +1  -1.52526763 +1
  O     1.73872570 +1  -2.91944045 +1  -3.23782279 +1
  H    -0.49683761 +1  -3.62642682 +1  -0.59906680 +1
  H     0.83193491 +1  -3.19654937 +1  -3.64967150 +1
 Cr     2.67406941 +1  -0.52331307 +1   3.50956013 +1
 Cr     6.15882575 +1  -0.53699201 +1   3.42188126 +1
  O     4.40991306 +1   0.31332214 +1   3.63864599 +1
  O     3.33287388 +1  -2.31372337 +1   3.94785607 +1
  O     0.78596443 +1  -1.37306909 +1   3.28814897 +1
  O     3.08063947 +1  -1.13134554 +1   1.57562013 +1
  H     0.82992206 +1  -1.84184699 +1   4.21348879 +1
  H     2.17201970 +1  -1.40443516 +1   1.16518071 +1
 Cr     3.94610037 +1  -2.91727951 +1   2.18907327 +1
 Cr     7.43046653 +1  -2.92869937 +1   2.10227894 +1
  O     5.68218046 +1  -2.07946226 +1   2.31951907 +1
  O     4.60476705 +1  -4.70613924 +1   2.62751722 +1
  O     2.05787699 +1  -3.76675484 +1   1.96817559 +1
  O     4.35271675 +1  -3.52495114 +1   0.25532257 +1
  H     2.10205270 +1  -4.23445097 +1   2.89509190 +1
  H     3.44362193 +1  -3.79808637 +1  -0.15481681 +1
 Cr     3.39878858 +1   2.97711144 +1  -2.00953077 +1
 Cr     6.88355348 +1   2.96239661 +1  -2.09236152 +1
  O     5.13460964 +1   3.81123694 +1  -1.87536936 +1
  O     4.05576580 +1   1.18532845 +1  -1.56939757 +1
  O     1.50897623 +1   2.12839326 +1  -2.22305770 +1
  O     3.79973153 +1   2.36914357 +1  -3.93946094 +1
  H     1.56674989 +1   1.66168697 +1  -1.29691232 +1
  H     2.88642688 +1   2.08873755 +1  -4.35084268 +1
 Cr     4.67010484 +1   0.58517236 +1  -3.32888451 +1
 Cr     8.15507017 +1   0.57046486 +1  -3.41161487 +1
  O     6.40696150 +1   1.41857242 +1  -3.19411962 +1
  O     5.32752296 +1  -1.20742708 +1  -2.88884227 +1
  O     2.78103451 +1  -0.26538612 +1  -3.54315091 +1
  O     5.07186073 +1  -0.02379479 +1  -5.25970922 +1
  H     2.83924141 +1  -0.73172218 +1  -2.61633138 +1
  H     4.15804993 +1  -0.30412086 +1  -5.66986165 +1
 Cr     6.00866839 +1   2.37179203 +1   1.48727993 +1
 Cr     9.49392166 +1   2.35865937 +1   1.40461887 +1
  O     7.74480530 +1   3.20757118 +1   1.62066262 +1
  O     6.66591450 +1   0.58104737 +1   1.92714645 +1
  O     4.12181916 +1   1.52238995 +1   1.27044667 +1
  O     6.41364633 +1   1.76427647 +1  -0.44631159 +1
  H     4.16575975 +1   1.05302305 +1   2.19641271 +1
  H     5.49844164 +1   1.48774469 +1  -0.85554110 +1
 Cr     7.28048433 +1  -0.01997236 +1   0.16784248 +1
 Cr    10.76608274 +1  -0.03530646 +1   0.08433188 +1
  O     9.01619353 +1   0.81488438 +1   0.30119636 +1
  O     7.93812293 +1  -1.81176995 +1   0.60781324 +1
  O     5.39402750 +1  -0.87193480 +1  -0.04978430 +1
  O     7.68548373 +1  -0.62939856 +1  -1.76666900 +1
  H     5.43859237 +1  -1.34062008 +1   0.87657914 +1
  H     6.77038085 +1  -0.90573772 +1  -2.17491587 +1
 Tv     2.54320502 +1  -4.78501787 +1  -2.64107471 +1
 Tv     5.22624896 +1  -1.21249005 +1   6.98710773 +1
 Tv     6.67179950 +1   5.79018134 +1  -4.03566424 +1