SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:21:21 2021
No. of days remaining = 365
Empirical Formula: Pt8 I32 = 40 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(iv) tetraiodide (PtI4) (ICSD 15173)
h=-17.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -185.48450 KCAL/MOL = -776.06714 KJ/MOL
H.o.F. per unit cell = -23.18556 KCAL, for 8 unit cells, unit cell = Pt1 I4
TOTAL ENERGY = -11240.06248 EV
ELECTRONIC ENERGY = -18606034.61488 EV
CORE-CORE REPULSION = 18594794.55240 EV
VOLUME OF UNIT CELL = 723.712 CUBIC ANGSTROMS
DENSITY = 6.449 GRAMS/CC
A = 3.381 ANGSTROMS
B = 16.031 ANGSTROMS
C = 13.354 ANGSTROMS
ALPHA = 90.280 DEGREES
BETA = 89.970 DEGREES
GAMMA = 90.025 DEGREES
VOLUME OF CLUSTER = 1447.42467 ANGSTROMS**3 = 871.659 CM**3/MOLE
GRADIENT NORM = 13.83932 = 2.18819 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 8.428567 EV
HOMO LUMO ENERGIES (EV) = -8.429 -2.533
MOLECULAR WEIGHT = 5621.6640
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.09 GPa
Tv( 42) Pressure: 0.07 GPa
Tv( 43) Pressure: -0.58 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 18 MINUTES AND 26.715 SECONDS
COMPUTATION TIME = 18 MINUTES AND 8.123 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(iv) tetraiodide (PtI4) (ICSD 15173)
h=-17.4 hr=crc
Pt 0.43917459 +1 0.07285514 +1 0.23843689 +1
Pt -0.67118947 +1 0.98792787 +1 -8.57865957 +1
Pt -7.20894457 +1 -7.93198457 +1 -6.47962476 +1
Pt -1.02199599 +1 -6.29095719 +1 -3.36919393 +1
Pt -8.92587566 +1 -4.92419470 +1 -4.40359144 +1
Pt 0.68934341 +1 -9.29535077 +1 -5.44730277 +1
Pt 2.98500950 +1 1.34639498 +1 -2.62968800 +1
Pt -3.21852504 +1 -0.28403133 +1 -5.71736774 +1
I 0.65827186 +1 -0.27959394 +1 -2.39592281 +1
I -3.23755465 +1 1.42857976 +1 -7.99472942 +1
I -7.36876704 +1 -7.25716566 +1 -3.90438179 +1
I 1.48458051 +1 -7.04848756 +1 -3.89395426 +1
I -4.88502697 +1 -6.30309477 +1 -6.71759716 +1
I -1.00321981 +1 -8.00015156 +1 -1.08319792 +1
I -1.11539049 +1 2.41231632 +1 -0.25647162 +1
I -1.46346976 +1 -1.25969753 +1 -10.14348717 +1
I 0.28314152 +1 0.74992439 +1 2.81835031 +1
I 1.83144260 +1 0.22772450 +1 -9.10594302 +1
I -6.99203640 +1 -8.28442959 +1 -9.11769796 +1
I -3.58648340 +1 -5.85268860 +1 -2.78101104 +1
I -8.77241934 +1 -5.60098773 +1 -6.98216201 +1
I -1.81418206 +1 -8.53695624 +1 -4.91994660 +1
I 2.76991112 +1 1.69489796 +1 0.00867926 +1
I -0.65358670 +1 -0.72218761 +1 -6.30597733 +1
I 5.17880098 +1 2.76739087 +1 -2.70429030 +1
I -3.06112324 +1 -1.79372399 +1 -3.58837665 +1
I -10.44306086 +1 -2.86970505 +1 -4.96969098 +1
I -0.15071838 +1 -11.26868510 +1 -6.94286225 +1
I -9.40142199 +1 -9.35649015 +1 -6.40211506 +1
I -1.18271744 +1 -4.78473713 +1 -5.50156843 +1
I 1.95461439 +1 -1.98356044 +1 0.80166729 +1
I 0.16688468 +1 2.95862610 +1 -7.07875806 +1
I 1.46494992 +1 3.39736129 +1 -3.19125040 +1
I -4.06800463 +1 -2.24143401 +1 -7.22654544 +1
I -6.73182763 +1 -3.50771689 +1 -4.47520124 +1
I 0.86861217 +1 -10.79635042 +1 -3.31509293 +1
I -5.68798470 +1 -9.97838197 +1 -5.90582571 +1
I -0.17060192 +1 -4.33004903 +1 -1.86731865 +1
I -1.75876856 +1 -1.33867965 +1 0.30988139 +1
I -0.84349681 +1 2.49134882 +1 -10.71120618 +1
Tv -4.26112779 +1 1.73734933 +1 4.95373600 +1
Tv 2.98996636 +1 15.48614581 +1 -2.86888318 +1
Tv 10.04889293 +1 -0.37987334 +1 8.78667196 +1