SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:13:22 2021
No. of days remaining = 365
Empirical Formula: Pt16 I32 = 48 atoms
RELSCF=10 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(ii) iodide (PtI2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -196.25508 KCAL/MOL = -821.13126 KJ/MOL
H.o.F. per unit cell = -12.26594 KCAL, for 16 unit cells, unit cell = Pt1 I2
TOTAL ENERGY = -15307.92298 EV
ELECTRONIC ENERGY = -25103066.80986 EV
CORE-CORE REPULSION = 25087758.88689 EV
VOLUME OF UNIT CELL = 437.705 CUBIC ANGSTROMS
DENSITY = 6.812 GRAMS/CC
A = 8.290 ANGSTROMS
B = 7.070 ANGSTROMS
C = 7.470 ANGSTROMS
ALPHA = 91.031 DEGREES
BETA = 90.960 DEGREES
GAMMA = 90.079 DEGREES
VOLUME OF CLUSTER = 1750.82093 ANGSTROMS**3 = 1054.368 CM**3/MOLE
GRADIENT NORM = 23.45913 = 3.38603 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 7.502104 EV
HOMO LUMO ENERGIES (EV) = -7.502 -1.307
MOLECULAR WEIGHT = 7182.3840
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.19 GPa
Tv( 50) Pressure: -0.57 GPa
Tv( 51) Pressure: 0.39 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 21 MINUTES AND 20.641 SECONDS
COMPUTATION TIME = 21 MINUTES AND 1.324 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=10 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(ii) iodide (PtI2)
Pt -0.05598793 +1 0.06442006 +1 -0.00401425 +1
Pt -6.17861606 +1 -0.09637649 +1 -2.40390974 +1
Pt -2.22850911 +1 1.30795643 +1 -2.93972371 +1
Pt -2.46837003 +1 1.20972472 +1 3.36765247 +1
I -2.51288542 +1 0.90492950 +1 -0.36700571 +1
I -1.14644820 +1 3.36940981 +1 2.67918992 +1
I 0.23313257 +1 0.48898029 +1 -2.57543033 +1
I -4.38411603 +1 2.86340080 +1 4.02930013 +1
I -0.47239774 +1 -0.34906659 +1 2.58577823 +1
I -4.76351862 +1 2.01796781 +1 -3.17614951 +1
I -1.81186511 +1 1.70383954 +1 -5.53412430 +1
I 2.46928160 +1 -0.67535224 +1 0.23234702 +1
Pt 2.88110425 +1 -5.54462455 +1 3.33423864 +1
Pt -3.23040540 +1 -5.69710734 +1 0.96363759 +1
Pt 0.70860776 +1 -4.30096092 +1 0.39793892 +1
Pt 0.48198585 +1 -4.38706241 +1 6.73549844 +1
I 0.43162213 +1 -4.69057829 +1 2.97400626 +1
I 1.79834702 +1 -2.23117068 +1 6.03286309 +1
I 3.16785937 +1 -5.13539069 +1 0.76023881 +1
I -1.41565156 +1 -2.73289223 +1 7.44021321 +1
I 2.45916698 +1 -5.95341796 +1 5.92506865 +1
I -1.82528180 +1 -3.58362229 +1 0.17349590 +1
I 1.11851627 +1 -3.91291521 +1 -2.19393839 +1
I 5.40543626 +1 -6.28544888 +1 3.57439844 +1
Pt 6.32817949 +1 0.33605225 +1 -3.87877308 +1
Pt 0.17644332 +1 0.12951797 +1 -6.29470309 +1
Pt 4.15468367 +1 1.56414108 +1 -6.81727718 +1
Pt 3.89299379 +1 1.43404978 +1 -0.51991815 +1
I 3.85623451 +1 1.11193632 +1 -4.25413582 +1
I 5.20024169 +1 3.59384877 +1 -1.21885103 +1
I 6.63535379 +1 0.80407933 +1 -6.43990806 +1
I 1.97530965 +1 3.09234504 +1 0.15110840 +1
I 5.89055176 +1 -0.12302263 +1 -1.29903652 +1
I 1.60921431 +1 2.23465235 +1 -7.07339445 +1
I 4.58786089 +1 2.00906645 +1 -9.40029274 +1
I 8.87467073 +1 -0.35177818 +1 -3.63872680 +1
Pt 9.27509806 +1 -5.24305364 +1 -0.51914177 +1
Pt 3.12300260 +1 -5.47499339 +1 -2.93925591 +1
Pt 7.10051725 +1 -4.01450070 +1 -3.45996353 +1
Pt 6.83745268 +1 -4.17384738 +1 2.83257195 +1
I 6.80515769 +1 -4.46208659 +1 -0.89564803 +1
I 8.16241327 +1 -2.01192320 +1 2.16759346 +1
I 9.59098144 +1 -4.74072664 +1 -3.07513931 +1
I 4.91600548 +1 -2.51627073 +1 3.48274226 +1
I 8.83111623 +1 -5.73138229 +1 2.05198683 +1
I 4.55090771 +1 -3.36056753 +1 -3.70314319 +1
I 7.52780508 +1 -3.59069508 +1 -6.04114372 +1
I 11.81857606 +1 -5.93869082 +1 -0.26213463 +1
Tv 3.10848406 +1 5.11121173 +1 5.73946920 +1
Tv 4.66035167 +1 -11.13456135 +1 7.36344709 +1
Tv 12.75629443 +1 0.54918734 +1 -7.75939598 +1