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