SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:30:58 2021
No. of days remaining = 363
Empirical Formula: Hg16 Br16 = 32 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury bromide (HgBr) (ICSD 1405393)
H=-24.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -220.67111 KCAL/MOL = -923.28794 KJ/MOL
H.o.F. per unit cell = -13.79194 KCAL, for 16 unit cells, unit cell = Hg1 Br1
TOTAL ENERGY = -4037.86004 EV
ELECTRONIC ENERGY = -4796898.74458 EV
CORE-CORE REPULSION = 4792860.88454 EV
VOLUME OF UNIT CELL = 279.562 CUBIC ANGSTROMS
DENSITY = 6.664 GRAMS/CC
A = 10.475 ANGSTROMS
B = 5.476 ANGSTROMS
C = 4.994 ANGSTROMS
ALPHA = 90.794 DEGREES
BETA = 101.686 DEGREES
GAMMA = 85.194 DEGREES
VOLUME OF CLUSTER = 1118.24871 ANGSTROMS**3 = 673.425 CM**3/MOLE
GRADIENT NORM = 4.81745 = 0.85161 PER ATOM
NO. OF FILLED LEVELS = 72
IONIZATION POTENTIAL = 9.861099 EV
HOMO LUMO ENERGIES (EV) = -9.861 -1.252
MOLECULAR WEIGHT = 4487.9040
Pressure required to constrain translation vectors
Tv( 33) Pressure: -0.07 GPa
Tv( 34) Pressure: 0.06 GPa
Tv( 35) Pressure: -0.11 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 2 MINUTES AND 33.008 SECONDS
COMPUTATION TIME = 2 MINUTES AND 32.297 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury bromide (HgBr) (ICSD 1405393)
H=-24.9 hr=crc
Hg -0.18022796 +1 -0.15686669 +1 -0.12035993 +1
Hg -2.82453764 +1 -0.28998424 +1 -0.00631547 +1
Hg -5.07413236 +1 -4.04128914 +1 -0.01872134 +1
Hg 2.73688734 +1 -3.76603399 +1 -0.24339144 +1
Br 2.29680408 +1 -0.10357985 +1 -0.13811768 +1
Br -5.30933670 +1 -0.35047066 +1 0.02532351 +1
Br -2.60287053 +1 -3.96669574 +1 -0.11497193 +1
Br 0.25424108 +1 -3.83614844 +1 -0.25127627 +1
Hg -0.03990091 +1 3.81385759 +1 3.76412724 +1
Hg -2.68829741 +1 3.62411304 +1 3.78966355 +1
Hg -5.11408354 +1 -0.19437425 +1 3.73756682 +1
Hg 2.69502060 +1 0.07673813 +1 3.55007880 +1
Br 2.43196361 +1 3.78318236 +1 3.71132234 +1
Br -5.17251805 +1 3.49777763 +1 3.81676796 +1
Br -2.65779607 +1 -0.01167736 +1 3.61062842 +1
Br 0.20355237 +1 0.12636470 +1 3.51283433 +1
Hg -0.19322916 +1 3.25647112 +1 -3.60051382 +1
Hg -2.85349563 +1 3.31378387 +1 -3.65015598 +1
Hg -4.94213357 +1 -0.51399209 +1 -3.76056561 +1
Hg 2.88124948 +1 -0.39318636 +1 -3.84000184 +1
Br 2.29992167 +1 3.23626228 +1 -3.56608047 +1
Br -5.31381523 +1 3.14397151 +1 -3.52328676 +1
Br -2.45490219 +1 -0.38287050 +1 -3.73750712 +1
Br 0.41095239 +1 -0.37030496 +1 -3.75618486 +1
Hg -0.45880999 +1 7.11183192 +1 0.22067911 +1
Hg -3.11957281 +1 7.16198176 +1 0.13991008 +1
Hg -5.03935297 +1 3.41344147 +1 0.09223941 +1
Hg 2.78469091 +1 3.58746053 +1 0.02991277 +1
Br 2.01987038 +1 7.20290018 +1 0.19414395 +1
Br -5.59913359 +1 7.10091678 +1 0.20266274 +1
Br -2.55469235 +1 3.46558256 +1 0.04947472 +1
Br 0.30757191 +1 3.52454215 +1 0.04207597 +1
Tv 10.46954239 +1 0.29184583 +1 -0.18497678 +1
Tv 0.83264086 +1 7.86708774 +1 7.57412442 +1
Tv -2.33598157 +1 6.76384698 +1 -6.96875790 +1