SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:52:55 2021
No. of days remaining = 364
Empirical Formula: In16 Br48 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium tribromide (InBr3) (ICSD 65198)
h=-102.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1582.95207 KCAL/MOL = -6623.07144 KJ/MOL
H.o.F. per unit cell = -98.93450 KCAL, for 16 unit cells, unit cell = In1 Br3
TOTAL ENERGY = -11628.50939 EV
ELECTRONIC ENERGY = -33688151.90932 EV
CORE-CORE REPULSION = 33676523.39993 EV
VOLUME OF UNIT CELL = 434.360 CUBIC ANGSTROMS
DENSITY = 5.421 GRAMS/CC
A = 6.113 ANGSTROMS
B = 11.542 ANGSTROMS
C = 6.575 ANGSTROMS
ALPHA = 89.941 DEGREES
BETA = 110.580 DEGREES
GAMMA = 90.033 DEGREES
VOLUME OF CLUSTER = 1737.43987 ANGSTROMS**3 = 1046.310 CM**3/MOLE
GRADIENT NORM = 4.92356 = 0.61544 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.557312 EV
HOMO LUMO ENERGIES (EV) = -9.557 -1.153
MOLECULAR WEIGHT = 5672.5120
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.17 GPa
Tv( 66) Pressure: -0.01 GPa
Tv( 67) Pressure: 0.02 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 14 MINUTES AND 14.305 SECONDS
COMPUTATION TIME = 14 MINUTES AND 8.939 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium tribromide (InBr3) (ICSD 65198)
h=-102.5 hr=crc
In -0.03623504 +1 -0.00575898 +1 -0.29934953 +1
In -3.85852132 +1 0.01595421 +1 -0.28927975 +1
In -5.80989151 +1 3.29819613 +1 -0.24918701 +1
In 1.89772640 +1 -3.29453495 +1 -0.31320668 +1
Br -1.94444727 +1 1.12195934 +1 -1.73760516 +1
Br -1.95144063 +1 -1.11611979 +1 1.14835154 +1
Br 3.81319580 +1 -2.18611932 +1 -1.75902904 +1
Br 3.80799093 +1 -4.40529405 +1 1.13483428 +1
Br -0.00180188 +1 -2.18346121 +1 -1.79144817 +1
Br 0.00008520 +1 2.16464661 +1 1.21651351 +1
Br -3.89863652 +1 2.18922145 +1 1.21453427 +1
Br -3.91307379 +1 -2.16026903 +1 -1.78941777 +1
Br -5.76834196 +1 1.12745911 +1 -1.75372306 +1
Br -5.77456923 +1 -1.08883008 +1 1.17481704 +1
Br 1.86834055 +1 -1.10976929 +1 1.17452060 +1
Br 1.88020255 +1 1.11108757 +1 -1.74782277 +1
In -0.02865359 +1 -2.10095298 +1 -6.05087839 +1
In -3.85584488 +1 -2.08348675 +1 -6.03620887 +1
In -5.80643799 +1 1.20450770 +1 -6.00808970 +1
In 1.90328057 +1 -5.38780913 +1 -6.06312126 +1
Br -1.94183490 +1 -0.96912730 +1 -7.47873976 +1
Br -1.94449691 +1 -3.19907788 +1 -4.59299512 +1
Br 3.81760869 +1 -4.28154467 +1 -7.51324997 +1
Br 3.81578416 +1 -6.47747837 +1 -4.60206794 +1
Br -0.00871197 +1 -4.28480733 +1 -7.53282930 +1
Br 0.01898885 +1 0.06534841 +1 -4.53039386 +1
Br -3.90856573 +1 0.08860754 +1 -4.53323937 +1
Br -3.89361531 +1 -4.26282361 +1 -7.53180470 +1
Br -5.77627497 +1 -0.98013078 +1 -7.49616525 +1
Br -5.76935119 +1 -3.19105807 +1 -4.57584034 +1
Br 1.87737930 +1 -3.20297696 +1 -4.57644069 +1
Br 1.89740658 +1 -0.99416533 +1 -7.49473866 +1
In -0.02207000 +1 6.56383370 +1 -0.22594377 +1
In -3.85273181 +1 6.58057705 +1 -0.21348619 +1
In -5.79215606 +1 9.88096507 +1 -0.18601716 +1
In 1.91447699 +1 3.27766523 +1 -0.23568543 +1
Br -1.93583144 +1 7.67050020 +1 -1.67412557 +1
Br -1.93857857 +1 5.45077831 +1 1.21655223 +1
Br 3.82539486 +1 4.42937107 +1 -1.65807726 +1
Br 3.82327545 +1 2.15921465 +1 1.20656102 +1
Br 0.02486954 +1 4.38728512 +1 -1.72171595 +1
Br 0.00833164 +1 8.74494253 +1 1.27223814 +1
Br -3.88148479 +1 8.76404633 +1 1.27231716 +1
Br -3.91386258 +1 4.41049624 +1 -1.72510485 +1
Br -5.73891402 +1 7.70826070 +1 -1.69137234 +1
Br -5.75634322 +1 5.46991816 +1 1.25644829 +1
Br 1.87505867 +1 5.46019571 +1 1.25869342 +1
Br 1.87340459 +1 7.68488843 +1 -1.69498327 +1
In -0.01497709 +1 4.46653048 +1 -5.97595595 +1
In -3.85050140 +1 4.48397104 +1 -5.96500226 +1
In -5.78705524 +1 7.78381997 +1 -5.94532183 +1
In 1.92009708 +1 1.18279914 +1 -5.99430895 +1
Br -1.93044506 +1 5.57814922 +1 -7.41851586 +1
Br -1.93549362 +1 3.36502466 +1 -4.52797212 +1
Br 3.82850643 +1 2.32973374 +1 -7.42158564 +1
Br 3.82818678 +1 0.08535322 +1 -4.53331756 +1
Br 0.01038657 +1 2.28357356 +1 -7.46338325 +1
Br 0.02227267 +1 6.64305159 +1 -4.47397458 +1
Br -3.88947425 +1 6.66239690 +1 -4.47415597 +1
Br -3.89357311 +1 2.30744250 +1 -7.46850358 +1
Br -5.74653788 +1 5.60207667 +1 -7.43947542 +1
Br -5.75825670 +1 3.37532024 +1 -4.49916085 +1
Br 1.88297972 +1 3.36186721 +1 -4.49426665 +1
Br 1.89222133 +1 5.58323205 +1 -7.43454332 +1
Tv 0.00878052 +1 -4.18777405 +1 -11.48723415 +1
Tv 11.54234885 +1 -0.00939154 +1 0.01923894 +1
Tv 0.02408173 +1 13.14990849 +1 0.12638109 +1