SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 05:55:49 2021
No. of days remaining = 364
Empirical Formula: W12 Br72 = 84 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten(vi) hexabromide (WBr6) (ICSD 62048)
h=-83.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1276.47683 KCAL/MOL = -5340.77906 KJ/MOL
H.o.F. per unit cell = -106.37307 KCAL, for 12 unit cells, unit cell = W1 Br6
TOTAL ENERGY = -18360.87779 EV
ELECTRONIC ENERGY = -59004361.45010 EV
CORE-CORE REPULSION = 58986000.57231 EV
VOLUME OF UNIT CELL = 538.788 CUBIC ANGSTROMS
DENSITY = 6.133 GRAMS/CC
A = 17.108 ANGSTROMS
B = 6.032 ANGSTROMS
C = 6.029 ANGSTROMS
ALPHA = 120.009 DEGREES
BETA = 90.049 DEGREES
GAMMA = 89.894 DEGREES
VOLUME OF CLUSTER = 2155.15071 ANGSTROMS**3 = 1297.861 CM**3/MOLE
GRADIENT NORM = 24.26153 = 2.64715 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 9.594528 EV
HOMO LUMO ENERGIES (EV) = -9.595 -2.943
MOLECULAR WEIGHT = 7959.2880
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.54 GPa
Tv( 86) Pressure: 0.53 GPa
Tv( 87) Pressure: 0.48 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 47 MINUTES AND 11.260 SECONDS
COMPUTATION TIME = 46 MINUTES AND 19.315 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten(vi) hexabromide (WBr6) (ICSD 62048)
h=-83.3 hr=crc
W -0.07239454 +1 -0.07918507 +1 -0.14577821 +1
W -10.66188156 +1 -5.59970835 +1 -0.15173358 +1
W -6.76486709 +1 -0.15131344 +1 -0.15503862 +1
Br -10.93524997 +1 -8.00856540 +1 -0.56081357 +1
Br -11.86959642 +1 -5.09916845 +1 -2.23148385 +1
Br -12.77782491 +1 -5.56269472 +1 1.09933198 +1
Br -6.49012900 +1 2.25885776 +1 0.26050433 +1
Br -5.55910355 +1 -0.64964650 +1 1.92995109 +1
Br -4.64530101 +1 -0.18182580 +1 -1.39722023 +1
Br -7.03902923 +1 -2.55816218 +1 -0.56407092 +1
Br -7.97227632 +1 0.35304891 +1 -2.23490995 +1
Br -8.88648084 +1 -0.11737666 +1 1.09061624 +1
Br 0.20478621 +1 2.32822538 +1 0.27012421 +1
Br 1.12781967 +1 -0.58926637 +1 1.93963495 +1
Br 2.05284180 +1 -0.11428080 +1 -1.37844843 +1
Br -0.35354639 +1 -2.48718907 +1 -0.55930038 +1
Br -1.27610700 +1 0.42827447 +1 -2.22770036 +1
Br -2.19610674 +1 -0.04147340 +1 1.09663061 +1
Br -10.38252222 +1 -3.19054483 +1 0.25907096 +1
Br -9.45177876 +1 -6.09915229 +1 1.93093495 +1
Br -8.54149563 +1 -5.63335713 +1 -1.39738288 +1
W -0.09455849 +1 3.30933336 +1 -5.13402767 +1
W -10.67509964 +1 -2.21313553 +1 -5.14088584 +1
W -6.78468800 +1 3.23994590 +1 -5.13941554 +1
Br -10.94323019 +1 -4.62220330 +1 -5.54810186 +1
Br -11.88966083 +1 -1.71578007 +1 -7.22136260 +1
Br -12.79310133 +1 -2.18291232 +1 -3.88998240 +1
Br -6.51184440 +1 5.64925849 +1 -4.73152676 +1
Br -5.57646094 +1 2.74075100 +1 -3.05883550 +1
Br -4.66677547 +1 3.20678564 +1 -6.38773570 +1
Br -7.05788155 +1 0.83280782 +1 -5.55417716 +1
Br -8.00028255 +1 3.73788780 +1 -7.21898942 +1
Br -8.90186325 +1 3.26885070 +1 -3.89217372 +1
Br 0.18383052 +1 5.71902085 +1 -4.72318119 +1
Br 1.11577533 +1 2.80573872 +1 -3.05323852 +1
Br 2.02342582 +1 3.26918710 +1 -6.38262416 +1
Br -0.37537969 +1 0.90430193 +1 -5.54860329 +1
Br -1.30997328 +1 3.81359809 +1 -7.21192748 +1
Br -2.21070005 +1 3.34751940 +1 -3.88147875 +1
Br -10.40183555 +1 0.19821555 +1 -4.73525626 +1
Br -9.46940787 +1 -2.70533486 +1 -3.05661837 +1
Br -8.55734551 +1 -2.24350054 +1 -6.38631657 +1
W 2.71086826 +1 -5.42732789 +1 -0.14574531 +1
W -7.87357108 +1 -10.94298295 +1 -0.14819844 +1
W -3.98813406 +1 -5.49105841 +1 -0.15142951 +1
Br -8.15568336 +1 -13.35194500 +1 -0.56151397 +1
Br -9.07856271 +1 -10.44172198 +1 -2.23157129 +1
Br -9.99510609 +1 -10.90856601 +1 1.09623525 +1
Br -3.71270020 +1 -3.08333798 +1 0.26514847 +1
Br -2.77854236 +1 -5.99489561 +1 1.93027817 +1
Br -1.86590619 +1 -5.52359526 +1 -1.39715834 +1
Br -4.26718686 +1 -7.90102628 +1 -0.55971832 +1
Br -5.18731337 +1 -4.98761360 +1 -2.23786491 +1
Br -6.11101415 +1 -5.45481455 +1 1.08749976 +1
Br 2.98414938 +1 -3.02144581 +1 0.27158731 +1
Br 3.91344333 +1 -5.93992143 +1 1.93728094 +1
Br 4.83527879 +1 -5.46099688 +1 -1.38515311 +1
Br 2.42704680 +1 -7.83632416 +1 -0.55818461 +1
Br 1.50969773 +1 -4.92201371 +1 -2.23142714 +1
Br 0.58446993 +1 -5.39265915 +1 1.08967987 +1
Br -7.60182469 +1 -8.53594847 +1 0.26651383 +1
Br -6.66029857 +1 -11.44699108 +1 1.92966678 +1
Br -5.75819282 +1 -10.97426139 +1 -1.39807214 +1
W 2.68540858 +1 -2.03377401 +1 -5.12768723 +1
W -7.89688616 +1 -7.55309337 +1 -5.12513096 +1
W -4.00896374 +1 -2.10064890 +1 -5.13326133 +1
Br -8.16991741 +1 -9.96355865 +1 -5.53992203 +1
Br -9.10368787 +1 -7.05215981 +1 -7.20883923 +1
Br -10.01497470 +1 -7.52504215 +1 -3.88031315 +1
Br -3.73293184 +1 0.30599329 +1 -4.72338261 +1
Br -2.79778546 +1 -2.60380415 +1 -3.05395422 +1
Br -1.89050508 +1 -2.13563104 +1 -6.38306136 +1
Br -4.28638054 +1 -4.50964941 +1 -5.54911375 +1
Br -5.21721035 +1 -1.59974773 +1 -7.21638084 +1
Br -6.12859868 +1 -2.06874674 +1 -3.89101230 +1
Br 2.96279298 +1 0.37212103 +1 -4.71456905 +1
Br 3.89853935 +1 -2.54062457 +1 -3.04853958 +1
Br 4.80035916 +1 -2.07389587 +1 -6.37951724 +1
Br 2.40170573 +1 -4.44244970 +1 -5.53913336 +1
Br 1.47148523 +1 -1.53323320 +1 -7.20664548 +1
Br 0.56632862 +1 -1.99595847 +1 -3.87786286 +1
Br -7.62304152 +1 -5.14536689 +1 -4.71713191 +1
Br -6.68508073 +1 -8.05344777 +1 -3.04791521 +1
Br -5.77709574 +1 -7.58309012 +1 -6.37659636 +1
Tv 14.50388878 +1 7.55621019 +1 5.02253742 +1
Tv -0.04923263 +1 6.77815328 +1 -9.97943094 +1
Tv 5.56296603 +1 -10.69890088 +1 -0.00368470 +1