SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:38:17 2021
No. of days remaining = 365
Empirical Formula: Si20 I40 = 60 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silicon(ii) iodide (SiI2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -468.68189 KCAL/MOL = -1960.96504 KJ/MOL
H.o.F. per unit cell = -23.43409 KCAL, for 20 unit cells, unit cell = Si1 I2
TOTAL ENERGY = -11008.48744 EV
ELECTRONIC ENERGY = -21898297.21401 EV
CORE-CORE REPULSION = 21887288.72657 EV
VOLUME OF UNIT CELL = 2329.071 CUBIC ANGSTROMS
DENSITY = 4.020 GRAMS/CC
A = 10.687 ANGSTROMS
B = 16.500 ANGSTROMS
C = 15.450 ANGSTROMS
ALPHA = 89.887 DEGREES
BETA = 90.245 DEGREES
GAMMA = 121.245 DEGREES
GRADIENT NORM = 20.76619 = 2.68090 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 9.075064 EV
HOMO LUMO ENERGIES (EV) = -9.075 -2.506
MOLECULAR WEIGHT = 5637.8900
Pressure required to constrain translation vectors
Tv( 61) Pressure: -0.11 GPa
Tv( 62) Pressure: -0.13 GPa
Tv( 63) Pressure: -0.04 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 26 MINUTES AND 11.156 SECONDS
COMPUTATION TIME = 25 MINUTES AND 46.496 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silicon(ii) iodide (SiI2)
Si 0.06012177 +1 -0.16347947 +1 0.00709777 +1
I -10.87862057 +1 -2.52725127 +1 1.87868383 +1
I -4.28692608 +1 -7.52754716 +1 0.73208490 +1
I -4.20640337 +1 5.17920396 +1 -2.80408585 +1
Si 1.21051138 +1 2.50766209 +1 -2.27559426 +1
Si -9.04154967 +1 -3.75772616 +1 0.94386440 +1
Si -1.95694076 +1 -7.95437448 +1 0.33896242 +1
Si -6.03769783 +1 6.41808846 +1 -1.86774998 +1
I 1.05992594 +1 -1.01009872 +1 -3.69911755 +1
I -11.94903525 +1 -5.25937258 +1 -1.00023258 +1
I -1.80144777 +1 -4.43424367 +1 1.76526796 +1
I -3.12877000 +1 7.91048396 +1 0.07414900 +1
I -8.19506147 +1 -5.43224159 +1 2.43889753 +1
I 0.25441609 +1 4.00045581 +1 -3.89768624 +1
I -6.87984915 +1 8.09155959 +1 -3.36628809 +1
I -1.00225121 +1 -9.44717510 +1 1.96137299 +1
I 2.51415631 +1 5.04477898 +1 0.30841115 +1
I -6.94876134 +1 -0.74153194 +1 2.08528793 +1
I -3.26058633 +1 -10.49405732 +1 -2.24729330 +1
I -8.12989161 +1 3.40021989 +1 -3.00608678 +1
I -6.84948645 +1 9.30398017 +1 0.54450892 +1
I 1.54161301 +1 -6.43888167 +1 0.87618669 +1
I -8.22713909 +1 -6.64243762 +1 -1.47044867 +1
I -2.28937346 +1 0.98962730 +1 -2.81044968 +1
Si -0.00011322 +1 0.54097505 +1 -2.20005236 +1
Si -9.61360715 +1 -4.71009550 +1 -1.08484357 +1
Si -0.74554615 +1 -5.98661978 +1 0.26689480 +1
Si -5.46700137 +1 7.36914884 +1 0.16072949 +1
Si -7.72237722 +1 4.99421984 +1 -1.26286578 +1
Si -1.64928636 +1 -8.78159943 +1 -1.76861135 +1
Si -7.35862467 +1 -2.33193029 +1 0.33864014 +1
Si 0.90095638 +1 3.33731262 +1 -0.16821732 +1
I -9.66007851 +1 6.29603933 +1 -0.70062358 +1
I 0.61994574 +1 -9.54471933 +1 -1.96687971 +1
I -5.41999097 +1 -3.63355293 +1 -0.22322159 +1
I -1.36766750 +1 4.09949343 +1 0.03268920 +1
Si -6.89985654 +1 4.01097084 +1 0.63550964 +1
Si -1.94256646 +1 -6.93782025 +1 -3.08997160 +1
Si -8.18161321 +1 -1.34983686 +1 -1.55708970 +1
Si 1.19532838 +1 1.49116559 +1 1.15223112 +1
Si -5.94562027 +1 5.77868716 +1 1.78169909 +1
Si -0.80791828 +1 -5.28371736 +1 -1.94170724 +1
Si -9.13195798 +1 -3.11704867 +1 -2.70236406 +1
I 3.53357601 +1 0.96153311 +1 1.30358052 +1
I -9.84899789 +1 0.27321467 +1 -0.97015287 +1
I -4.27948033 +1 -6.40685234 +1 -3.24201259 +1
I -5.23465359 +1 2.38576790 +1 0.04909274 +1
I 1.21378576 +1 -2.26359482 +1 0.21823355 +1
I -11.12464080 +1 -2.40411375 +1 -3.84368870 +1
I -1.96556908 +1 -3.18581937 +1 -2.15242814 +1
I -3.94959509 +1 5.06291348 +1 2.91528822 +1
I -7.51238009 +1 6.64190793 +1 3.39408244 +1
I 1.42053051 +1 -5.06398801 +1 -2.82909192 +1
I -7.56439587 +1 -3.98491765 +1 -4.31200169 +1
I -2.16781684 +1 -0.37702155 +1 0.89511524 +1
I -8.69448041 +1 3.03003991 +1 1.90125107 +1
I -0.97961333 +1 -7.31450308 +1 -5.26224151 +1
I -6.38795244 +1 -0.36626390 +1 -2.82638101 +1
I 0.23600809 +1 1.87403177 +1 3.32700341 +1
I 3.53924442 +1 2.08803318 +1 -2.66947313 +1
Tv -3.02406592 +1 6.88729176 +1 -7.59110790 +1
Tv 14.35313277 +1 -8.07664729 +1 -0.99721841 +1
Tv 7.00238436 +1 11.43376700 +1 7.67698396 +1