SUMMARY OF  PM7 CALCULATION, Site No: 23746

                                                       MOPAC2016 (Version: 21.053M)
                                                       Tue Feb 23 06:03:48 2021
                                                       No. of days remaining = 364

           Empirical Formula: O64 Ba16 W16  =    96 atoms

 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Barium tungstate (BaWO4) (ICSD 23702)
 h=-393.6 hr=guess


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

          HEAT OF FORMATION       =      -6071.69573 KCAL/MOL =  -25403.97494 KJ/MOL
          H.o.F. per unit cell    =       -379.48098 KCAL, for 16 unit cells, unit cell = O4 Ba1 W1
          TOTAL ENERGY            =     -22380.03952 EV
          ELECTRONIC ENERGY       =  -59952098.74414 EV
          CORE-CORE REPULSION     =   59929718.70463 EV

          VOLUME OF UNIT CELL     =        421.180 CUBIC ANGSTROMS

          DENSITY                 =          6.074 GRAMS/CC
                              A   =         13.100 ANGSTROMS
                              B   =          5.671 ANGSTROMS
                              C   =          5.669 ANGSTROMS
                            ALPHA =         89.977 DEGREES
                            BETA  =         90.015 DEGREES
                            GAMMA =         89.975 DEGREES


          VOLUME OF CLUSTER       =       1684.72080 ANGSTROMS**3 = 1014.562 CM**3/MOLE

          GRADIENT NORM           =          3.90010 = 0.39805 PER ATOM
          NO. OF FILLED LEVELS    =        256
          IONIZATION POTENTIAL    =          9.681223 EV
          HOMO LUMO ENERGIES (EV) =         -9.681 -4.018
          MOLECULAR WEIGHT        =       6162.8416
           Pressure required to constrain translation vectors
           Tv(  97)  Pressure:  -0.01 GPa
           Tv(  98)  Pressure:  -0.00 GPa
           Tv(  99)  Pressure:   0.01 GPa
          SCF CALCULATIONS        =         38
          WALL-CLOCK TIME         = 17 MINUTES AND 34.162 SECONDS
          COMPUTATION TIME        = 17 MINUTES AND 25.076 SECONDS


          FINAL GEOMETRY OBTAINED
 MERS=(1,2,2)  CHARGE=0  OUTPUT THREADS=1 PM7 GRADIENTS  NOTXT            EF
 Barium tungstate (BaWO4) (ICSD 23702)
 h=-393.6 hr=guess
 Ba    -0.04481753 +1   0.01123469 +1   0.01323557 +1
 Ba    -3.98623773 +1  -0.52613194 +1   1.72419361 +1
 Ba     5.45056530 +1   1.31378714 +1   5.22593989 +1
 Ba     3.10472938 +1   2.42567109 +1   1.74732226 +1
  W     6.24360402 +1  -0.56256307 +1   1.76829470 +1
  W     2.30671568 +1  -1.08961453 +1   3.48231585 +1
  W    -0.84112281 +1   1.88908984 +1   3.46165491 +1
  W    -3.17791275 +1   3.00434241 +1   0.00116828 +1
  O     1.69108948 +1  -1.26307588 +1   1.79153012 +1
  O     0.93241732 +1  -0.73408846 +1   4.60046642 +1
  O    -2.02578214 +1   0.52447736 +1   3.40924818 +1
  O    -1.64720104 +1   3.42443626 +1   2.95068946 +1
  O    -0.21037844 +1   2.07325328 +1   5.14543220 +1
  O     0.52558467 +1   1.53724609 +1   2.33115416 +1
  O     3.49529190 +1   0.27175139 +1   3.54286059 +1
  O     3.10477971 +1  -2.62962785 +1   3.99232503 +1
  O    -3.80565209 +1   2.82661250 +1  -1.68507541 +1
  O    -4.54469941 +1   3.36400543 +1   1.12798266 +1
  O     5.04682990 +1  -1.91600550 +1   1.70868490 +1
  O     5.44627197 +1   0.97905288 +1   1.26341455 +1
  O     6.86642033 +1  -0.38899788 +1   3.45641249 +1
  O     7.61227404 +1  -0.92771560 +1   0.64480005 +1
  O    -1.98275384 +1   4.35935591 +1   0.05182595 +1
  O    -2.37754534 +1   1.46161502 +1   0.49915679 +1
 Ba    -0.05620420 +1  -5.38568044 +1  -1.72131075 +1
 Ba    -4.00484399 +1  -5.92604456 +1  -0.01019534 +1
 Ba     5.43361278 +1  -4.08652594 +1   3.49129857 +1
 Ba     3.09024005 +1  -2.97116602 +1   0.01549402 +1
  W     6.22214954 +1  -5.96482382 +1   0.03083903 +1
  W     2.29058918 +1  -6.49176045 +1   1.74641180 +1
  W    -0.85900708 +1  -3.51633322 +1   1.72764747 +1
  W    -3.19754814 +1  -2.40079513 +1  -1.73147671 +1
  O     1.67370664 +1  -6.66259389 +1   0.05571555 +1
  O     0.91812842 +1  -6.12610842 +1   2.86429689 +1
  O    -2.04270597 +1  -4.88041930 +1   1.67065378 +1
  O    -1.66447923 +1  -1.98108509 +1   1.21283117 +1
  O    -0.23482977 +1  -3.33169453 +1   3.41358979 +1
  O     0.51279685 +1  -3.86289805 +1   0.60097455 +1
  O     3.48526769 +1  -5.13526716 +1   1.80333196 +1
  O     3.08381703 +1  -8.03494496 +1   2.25300302 +1
  O    -3.83224274 +1  -2.57778541 +1  -3.41496970 +1
  O    -4.55999097 +1  -2.04054239 +1  -0.59929202 +1
  O     5.03480944 +1  -7.32640351 +1  -0.02763374 +1
  O     5.41791091 +1  -4.42845072 +1  -0.48007944 +1
  O     6.84367658 +1  -5.78615592 +1   1.71882285 +1
  O     7.59292976 +1  -6.32310351 +1  -1.09257391 +1
  O    -1.99824248 +1  -1.04858271 +1  -1.68344263 +1
  O    -2.39756783 +1  -3.94454194 +1  -1.23765793 +1
 Ba     1.55191223 +1   1.66644554 +1  -5.16652157 +1
 Ba    -2.38942777 +1   1.12760439 +1  -3.45518880 +1
 Ba     7.05243622 +1   2.96874479 +1   0.04556091 +1
 Ba     4.70701639 +1   4.08032965 +1  -3.43023109 +1
  W     7.84766196 +1   1.09125300 +1  -3.41336106 +1
  W     3.91143068 +1   0.56314710 +1  -1.69922634 +1
  W     0.75649785 +1   3.54247694 +1  -1.72349056 +1
  W    -1.57964377 +1   4.65846712 +1  -5.18042416 +1
  O     3.29959937 +1   0.39592572 +1  -3.39167182 +1
  O     2.53309477 +1   0.91752735 +1  -0.58468541 +1
  O    -0.42381271 +1   2.17401664 +1  -1.77432101 +1
  O    -0.05451284 +1   5.07646046 +1  -2.23066834 +1
  O     1.38929852 +1   3.72749648 +1  -0.04048205 +1
  O     2.12331887 +1   3.19617320 +1  -2.85510695 +1
  O     5.09989799 +1   1.92365672 +1  -1.63317042 +1
  O     4.70574026 +1  -0.97900758 +1  -1.19027781 +1
  O    -2.20276010 +1   4.47942180 +1  -6.86736786 +1
  O    -2.94992033 +1   5.02551573 +1  -4.05893327 +1
  O     6.65025924 +1  -0.26201881 +1  -3.46540796 +1
  O     7.04775678 +1   2.63287827 +1  -3.91548467 +1
  O     8.47702881 +1   1.26967330 +1  -1.72795553 +1
  O     9.21139420 +1   0.72740617 +1  -4.54297007 +1
  O    -0.38248772 +1   6.01212227 +1  -5.12968345 +1
  O    -0.78257107 +1   3.11692015 +1  -4.67370702 +1
 Ba     1.53956261 +1  -3.73060619 +1  -6.89962659 +1
 Ba    -2.40825148 +1  -4.27095694 +1  -5.19089866 +1
 Ba     7.03471415 +1  -2.43348360 +1  -1.68681010 +1
 Ba     4.69327661 +1  -1.31686426 +1  -5.16314846 +1
  W     7.82609955 +1  -4.30951533 +1  -5.15080960 +1
  W     3.89413255 +1  -4.84036516 +1  -3.43670015 +1
  W     0.73779036 +1  -1.86164315 +1  -3.45847469 +1
  W    -1.60021963 +1  -0.74450655 +1  -6.91517516 +1
  O     3.27728129 +1  -5.00641618 +1  -5.12768352 +1
  O     2.52124461 +1  -4.47211861 +1  -2.31979082 +1
  O    -0.44001759 +1  -3.23106137 +1  -3.51602088 +1
  O    -0.07255993 +1  -0.32813468 +1  -3.96993295 +1
  O     1.36358510 +1  -1.67785102 +1  -1.77284479 +1
  O     2.10984856 +1  -2.20072550 +1  -4.58556748 +1
  O     5.09254668 +1  -3.48779577 +1  -3.37794409 +1
  O     4.68309062 +1  -6.38614517 +1  -2.93120798 +1
  O    -2.23090337 +1  -0.92280326 +1  -8.60010408 +1
  O    -2.96524080 +1  -0.38041132 +1  -5.78692282 +1
  O     6.63798231 +1  -5.67102547 +1  -5.20433401 +1
  O     7.02029980 +1  -2.77307039 +1  -5.65953091 +1
  O     8.45279052 +1  -4.12669833 +1  -3.46491464 +1
  O     9.19306799 +1  -4.66851367 +1  -6.27822014 +1
  O    -0.40082283 +1   0.60664797 +1  -6.86488526 +1
  O    -0.80257929 +1  -2.28886950 +1  -6.41569230 +1
 Tv   -12.56904055 +1   1.15137823 +1  -3.50855436 +1
 Tv    -0.02689111 +1 -10.79981298 +1  -3.46652036 +1
 Tv     3.19863464 +1   3.31292930 +1 -10.36071161 +1