SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:39:22 2021
No. of days remaining = 364
Empirical Formula: Br72 Y24 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Yttrium(iii) tribromide (YBr3) (ICSD 1300338)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3486.94284 KCAL/MOL = -14589.36886 KJ/MOL
H.o.F. per unit cell = -145.28929 KCAL, for 24 unit cells, unit cell = Br3 Y1
TOTAL ENERGY = -17050.49285 EV
ELECTRONIC ENERGY = -58483426.02198 EV
CORE-CORE REPULSION = 58466375.52913 EV
VOLUME OF UNIT CELL = 869.637 CUBIC ANGSTROMS
DENSITY = 3.765 GRAMS/CC
A = 19.485 ANGSTROMS
B = 7.235 ANGSTROMS
C = 6.890 ANGSTROMS
ALPHA = 116.326 DEGREES
BETA = 88.074 DEGREES
GAMMA = 92.538 DEGREES
VOLUME OF CLUSTER = 3478.54827 ANGSTROMS**3 = 2094.829 CM**3/MOLE
GRADIENT NORM = 19.11907 = 1.95133 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 9.668664 EV
HOMO LUMO ENERGIES (EV) = -9.669 -0.857
MOLECULAR WEIGHT = 7886.8296
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.21 GPa
Tv( 98) Pressure: -0.28 GPa
Tv( 99) Pressure: 0.16 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 46 MINUTES AND 49.810 SECONDS
COMPUTATION TIME = 45 MINUTES AND 57.983 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Yttrium(iii) tribromide (YBr3) (ICSD 1300338)
Br -0.24741587 +1 -0.93028004 +1 0.70232602 +1
Br -2.37366280 +1 2.24317342 +1 0.68153083 +1
Br -4.13228505 +1 -0.83538415 +1 -0.38637928 +1
Br -4.23766479 +1 2.04370133 +1 -3.28713479 +1
Br -2.48693187 +1 -1.23434956 +1 -3.38845070 +1
Br -0.41865131 +1 1.96820633 +1 -2.21009474 +1
Br -2.80779000 +1 -3.44122847 +1 -13.78114366 +1
Br -4.18016834 +1 -0.07736258 +1 -12.85674301 +1
Br -6.39044972 +1 -3.37473844 +1 -13.19444768 +1
Br 0.59079176 +1 2.74005422 +1 2.78872850 +1
Br -4.71274014 +1 2.92754034 +1 4.07320166 +1
Br -2.03267129 +1 -0.70195235 +1 3.78159868 +1
Br -4.59385198 +1 -0.91051004 +1 -6.34148996 +1
Br -0.26224452 +1 -0.10783564 +1 -7.00112916 +1
Br -2.95719379 +1 3.09656485 +1 -6.51630358 +1
Br -1.84512018 +1 -1.60235039 +1 -10.28543525 +1
Br -6.12688674 +1 -1.38795603 +1 -9.42145517 +1
Br -3.89220496 +1 -5.09639889 +1 -10.01025231 +1
Y -3.15368977 +1 1.32115995 +1 2.88666205 +1
Y -2.65041384 +1 0.61177883 +1 -6.80173137 +1
Y -5.44099832 +1 -3.31254782 +1 -10.87496282 +1
Y 1.36309997 +1 0.88073578 +1 1.26882568 +1
Y -6.42979231 +1 0.83078593 +1 -3.28569668 +1
Y -0.89078789 +1 -2.82144024 +1 -12.32195390 +1
Br 0.30018713 +1 5.82620279 +1 0.06294211 +1
Br -1.15458950 +1 10.28606375 +1 -0.19709294 +1
Br -3.61230304 +1 6.01923214 +1 -0.72348293 +1
Br -4.25697132 +1 9.88644343 +1 -3.88607652 +1
Br -1.34635219 +1 6.26077662 +1 -3.30678588 +1
Br 0.40074976 +1 9.81362584 +1 -3.76834191 +1
Br -1.75649880 +1 3.89940672 +1 -13.25222289 +1
Br -4.26869387 +1 6.95409852 +1 -13.08038099 +1
Br -6.79119550 +1 3.30423863 +1 -11.98857665 +1
Br -0.24352242 +1 9.05901970 +1 2.98635616 +1
Br -4.60492437 +1 8.59223625 +1 3.28804382 +1
Br -2.00408257 +1 5.20487178 +1 2.80716246 +1
Br -3.80643726 +1 6.78590759 +1 -6.26214206 +1
Br 0.32162662 +1 6.93103966 +1 -6.69995157 +1
Br -1.87438618 +1 10.77463694 +1 -6.90125830 +1
Br -1.58488515 +1 6.21607370 +1 -10.02165489 +1
Br -5.81390664 +1 5.98709888 +1 -9.26147719 +1
Br -3.43741937 +1 2.33366046 +1 -10.27286121 +1
Y -2.33092618 +1 7.68735803 +1 2.83114896 +1
Y -1.80799931 +1 8.28627445 +1 -6.66661688 +1
Y -3.66982326 +1 4.81514789 +1 -9.82489142 +1
Y 1.94799554 +1 7.26884331 +1 -1.16169672 +1
Y -6.19396700 +1 8.36647258 +1 -3.49796830 +1
Y 0.42521641 +1 5.14044528 +1 -13.25544845 +1
Br 6.18820753 +1 -4.08692039 +1 0.69848385 +1
Br 3.66760963 +1 0.84517823 +1 0.23744716 +1
Br 2.75755455 +1 -2.97925259 +1 0.28616396 +1
Br 1.89462764 +1 -0.77592828 +1 -2.67346442 +1
Br 3.58863327 +1 -4.33587779 +1 -3.03792349 +1
Br 5.64775910 +1 -0.58142883 +1 -2.84461182 +1
Br 3.63895526 +1 -6.98546138 +1 -12.71167392 +1
Br 1.52056633 +1 -3.54269688 +1 -12.40313697 +1
Br -0.14263405 +1 -6.82419802 +1 -12.75138800 +1
Br 5.52707569 +1 -0.67469122 +1 2.95131415 +1
Br 1.10612719 +1 -2.00169402 +1 3.93939073 +1
Br 4.36579327 +1 -5.17005405 +1 3.63169768 +1
Br 1.45978660 +1 -3.24860453 +1 -6.53125367 +1
Br 5.76793335 +1 -3.02629822 +1 -6.09871638 +1
Br 3.33109620 +1 0.61545159 +1 -5.84912057 +1
Br 4.10049047 +1 -4.92032298 +1 -8.70418981 +1
Br -0.21919495 +1 -5.17337002 +1 -9.36686344 +1
Br 2.43081816 +1 -8.74800263 +1 -9.35236105 +1
Y 2.72626261 +1 -3.46924569 +1 2.77106504 +1
Y 3.54510883 +1 -1.87330552 +1 -6.24014619 +1
Y 2.04002666 +1 -6.24797756 +1 -9.23296417 +1
Y 6.75542405 +1 -1.66512473 +1 1.00026868 +1
Y -0.19989703 +1 -2.15082015 +1 -3.03314829 +1
Y 5.66949245 +1 -5.56607287 +1 -12.25879730 +1
Br 7.22656890 +1 2.73745180 +1 0.33797095 +1
Br 4.06266769 +1 7.94457078 +1 -0.02960594 +1
Br 4.19855746 +1 4.30688501 +1 -0.08953473 +1
Br 2.28396181 +1 6.78660624 +1 -3.60419335 +1
Br 3.79104720 +1 3.47998769 +1 -3.76825575 +1
Br 5.85639684 +1 6.33581304 +1 -2.87039991 +1
Br 3.58655712 +1 -0.44830671 +1 -13.59640944 +1
Br 2.62900236 +1 4.00777317 +1 -12.94376349 +1
Br 0.19120983 +1 0.96875996 +1 -13.33351340 +1
Br 7.57717972 +1 5.64379277 +1 2.98121286 +1
Br 2.45191063 +1 6.52975660 +1 3.05380019 +1
Br 4.07307909 +1 2.52535300 +1 3.72103426 +1
Br 0.69241919 +1 3.38448874 +1 -5.90235528 +1
Br 6.13996758 +1 2.90240521 +1 -7.20980285 +1
Br 4.33732340 +1 6.99503187 +1 -6.46989323 +1
Br 4.50871320 +1 2.12776322 +1 -10.44375469 +1
Br 0.09982288 +1 3.04326435 +1 -9.49242662 +1
Br 2.18519775 +1 -0.81976216 +1 -10.01590279 +1
Y 4.04038212 +1 4.67047977 +1 2.42872016 +1
Y 4.56968210 +1 4.54239292 +1 -6.18059095 +1
Y 0.79898125 +1 1.08880859 +1 -10.89957291 +1
Y 8.67009173 +1 4.88829184 +1 0.72984670 +1
Y -0.49459881 +1 3.94444556 +1 -3.73922787 +1
Y 5.39092595 +1 0.79310472 +1 -12.43663059 +1
Tv -0.07611795 +1 -0.17642996 +1 19.48396192 +1
Tv 0.44533908 +1 14.45415554 +1 -0.50813276 +1
Tv 12.15531017 +1 -6.47655967 +1 0.45209575 +1