SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:19:35 2021
No. of days remaining = 364
Empirical Formula: Sn12 I24 = 36 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(ii) iodide (SnI2)
h=-34.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -812.50935 KCAL/MOL = -3399.53911 KJ/MOL
H.o.F. per unit cell = -67.70911 KCAL, for 12 unit cells, unit cell = Sn1 I2
TOTAL ENERGY = -6489.62251 EV
ELECTRONIC ENERGY = -10232542.73621 EV
CORE-CORE REPULSION = 10226053.11369 EV
VOLUME OF UNIT CELL = 634.723 CUBIC ANGSTROMS
DENSITY = 5.847 GRAMS/CC
A = 4.262 ANGSTROMS
B = 13.781 ANGSTROMS
C = 10.833 ANGSTROMS
ALPHA = 85.942 DEGREES
BETA = 90.027 DEGREES
GAMMA = 90.010 DEGREES
VOLUME OF CLUSTER = 1269.44692 ANGSTROMS**3 = 764.478 CM**3/MOLE
GRADIENT NORM = 42.12549 = 7.02092 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 7.525929 EV
HOMO LUMO ENERGIES (EV) = -7.526 -0.295
MOLECULAR WEIGHT = 4469.9880
Pressure required to constrain translation vectors
Tv( 37) Pressure: 1.13 GPa
Tv( 38) Pressure: 1.33 GPa
Tv( 39) Pressure: 0.65 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 7 MINUTES AND 0.467 SECONDS
COMPUTATION TIME = 6 MINUTES AND 52.438 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(ii) iodide (SnI2)
h=-34.3 hr=crc
Sn -0.00257829 +1 -0.05377607 +1 0.02508482 +1
Sn -4.25722094 +1 4.20366512 +1 3.97842745 +1
Sn -0.71983345 +1 -2.60646383 +1 -3.67030689 +1
Sn -8.41763188 +1 -1.87075578 +1 -0.10761321 +1
Sn -4.97846157 +1 1.66553626 +1 0.28443293 +1
Sn -4.87692480 +1 -2.60963539 +1 -6.34325837 +1
I 3.01197560 +1 0.62199292 +1 0.13404462 +1
I -3.00854835 +1 -0.74945276 +1 -0.07841642 +1
I -1.25109795 +1 4.88958275 +1 4.09428226 +1
I -7.27219704 +1 3.51772624 +1 3.87077886 +1
I -10.06909444 +1 0.72365218 +1 4.41553370 +1
I -6.87183770 +1 -0.18963587 +1 1.99488759 +1
I -6.52209006 +1 -0.01839959 +1 -1.82355746 +1
I -3.33667427 +1 -0.92979902 +1 -4.23261457 +1
I -4.27770437 +1 3.58715755 +1 7.01726092 +1
I -3.51088526 +1 1.28514055 +1 3.22636127 +1
I -0.75029650 +1 2.85938032 +1 0.78403938 +1
I 0.03812014 +1 0.55361191 +1 -3.01416859 +1
Sn 0.71984931 +1 -3.58436054 +1 2.30894567 +1
Sn -3.53773403 +1 0.67293987 +1 6.26408783 +1
Sn 0.00275818 +1 -6.13236341 +1 -1.38706611 +1
Sn -7.70200368 +1 -5.40210484 +1 2.17694523 +1
Sn -4.26278070 +1 -1.86601147 +1 2.56803327 +1
Sn -4.15607555 +1 -6.13784667 +1 -4.05615941 +1
I 3.72715140 +1 -2.89762307 +1 2.42290957 +1
I -2.28809904 +1 -4.27431873 +1 2.19665571 +1
I -0.52838167 +1 1.36564736 +1 6.36777127 +1
I -6.55217678 +1 -0.00141176 +1 6.15805950 +1
I -9.34345315 +1 -2.79953748 +1 6.69679079 +1
I -6.15906572 +1 -3.71737587 +1 4.28411964 +1
I -5.80869124 +1 -3.54726614 +1 0.46676287 +1
I -2.61447726 +1 -4.45424270 +1 -1.94838156 +1
I -3.56560530 +1 0.06291490 +1 9.30320043 +1
I -2.78658273 +1 -2.23902214 +1 5.50550137 +1
I -0.02516813 +1 -0.67037203 +1 3.06191481 +1
I 0.74859425 +1 -2.96328782 +1 -0.72659410 +1
Tv 1.43730123 +1 -7.05082387 +1 4.57003892 +1
Tv 7.80801896 +1 -5.01036560 +1 -10.19029920 +1
Tv 9.14932374 +1 4.35517358 +1 3.83220718 +1