SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:14:24 2021
No. of days remaining = 365
Empirical Formula: I32 Si8 = 40 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silicon tetraiodide (SiI4) (ICSD 91745)
h=-45.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -326.94258 KCAL/MOL = -1367.92777 KJ/MOL
H.o.F. per unit cell = -40.86782 KCAL, for 8 unit cells, unit cell = I4 Si1
TOTAL ENERGY = -7991.45981 EV
ELECTRONIC ENERGY = -15008108.05383 EV
CORE-CORE REPULSION = 15000116.59402 EV
VOLUME OF UNIT CELL = 1575.020 CUBIC ANGSTROMS
DENSITY = 4.518 GRAMS/CC
A = 11.616 ANGSTROMS
B = 11.638 ANGSTROMS
C = 11.651 ANGSTROMS
ALPHA = 89.862 DEGREES
BETA = 90.189 DEGREES
GAMMA = 90.142 DEGREES
GRADIENT NORM = 3.73760 = 0.59097 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.281813 EV
HOMO LUMO ENERGIES (EV) = -9.282 -1.758
MOLECULAR WEIGHT = 4285.6280
Pressure required to constrain translation vectors
Tv( 41) Pressure: -0.02 GPa
Tv( 42) Pressure: -0.01 GPa
Tv( 43) Pressure: 0.05 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 5 MINUTES AND 44.180 SECONDS
COMPUTATION TIME = 5 MINUTES AND 35.885 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silicon tetraiodide (SiI4) (ICSD 91745)
h=-45.3 hr=crc
I -0.05693446 +1 -0.25310947 +1 -0.12078316 +1
I 3.07315430 +1 -9.14932810 +1 -3.27582275 +1
I 3.11541170 +1 -4.01976844 +1 3.02095063 +1
I -0.27732399 +1 -5.61810468 +1 -6.50111877 +1
I -0.25898068 +1 -4.26592190 +1 -10.20019541 +1
I 3.12494048 +1 -5.33727049 +1 6.72827842 +1
I -0.12980613 +1 -6.98615193 +1 -2.52349352 +1
I 3.12180178 +1 -2.43824071 +1 -0.87778623 +1
I 3.08080353 +1 -6.60117172 +1 -0.27936278 +1
I 3.18349830 +1 1.43092097 +1 -1.58845044 +1
I -0.29685544 +1 -8.14532095 +1 -9.51070530 +1
I -0.10553585 +1 -5.72123674 +1 4.50550519 +1
I 3.06718100 +1 -1.15478384 +1 -4.80976415 +1
I -0.23757957 +1 -8.48502195 +1 1.32735984 +1
I 6.54718118 +1 -4.69956699 +1 -1.76218337 +1
I -3.51125667 +1 -4.68201234 +1 -1.62271518 +1
I -3.52971844 +1 -6.03743931 +1 2.07021098 +1
I 6.53223800 +1 -3.38661415 +1 -5.47036164 +1
I 2.96911803 +1 -10.64272210 +1 0.58020569 +1
I -0.10847343 +1 1.03750269 +1 -4.05459690 +1
I -0.23437644 +1 -11.03512733 +1 -1.66582483 +1
I -0.17810922 +1 -2.83076155 +1 -3.34514374 +1
I -3.49252053 +1 -2.16188525 +1 1.39951113 +1
I 9.76673755 +1 -2.99542642 +1 -3.26681251 +1
I 3.08517219 +1 -7.88898221 +1 3.73231229 +1
I -3.48709383 +1 -5.98335236 +1 -8.72906541 +1
I 3.16255135 +1 0.10585167 +1 2.11495805 +1
I 3.09817515 +1 -5.27964802 +1 -3.98337836 +1
I 6.57636278 +1 -0.82796146 +1 -2.49205688 +1
I -0.29831425 +1 -4.31870561 +1 0.62080103 +1
I -0.15391186 +1 -1.51778398 +1 -7.04867433 +1
I -0.26088163 +1 -12.36024451 +1 2.03950693 +1
Si 2.30373920 +1 -5.74103436 +1 4.50085193 +1
Si -1.07838105 +1 -5.99956208 +1 -8.74313309 +1
Si 2.35228758 +1 -0.28411742 +1 -0.11939465 +1
Si 2.27862590 +1 -7.00621121 +1 -2.51440391 +1
Si 7.36013149 +1 -2.98013251 +1 -3.24216702 +1
Si -2.70746714 +1 -4.30061733 +1 0.61606447 +1
Si 0.65832399 +1 -1.11539363 +1 -4.81631935 +1
Si 0.56061849 +1 -10.62774964 +1 0.57149229 +1
Tv -6.68290617 +1 1.74942938 +1 9.33850027 +1
Tv -6.64142591 +1 7.30864907 +1 -6.15787524 +1
Tv 6.81663873 +1 8.90359901 +1 3.16252332 +1