SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:50:55 2021
No. of days remaining = 363
Empirical Formula: Hg16 I32 = 48 atoms
MERS=(1,2,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury(ii) iodide (HgI2) (ICSD 412988)
h=-25.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -138.80178 KCAL/MOL = -580.74667 KJ/MOL
H.o.F. per unit cell = -8.67511 KCAL, for 16 unit cells, unit cell = Hg1 I2
TOTAL ENERGY = -7638.28103 EV
ELECTRONIC ENERGY = -9117669.33714 EV
CORE-CORE REPULSION = 9110031.05612 EV
VOLUME OF UNIT CELL = 556.317 CUBIC ANGSTROMS
DENSITY = 5.425 GRAMS/CC
A = 10.297 ANGSTROMS
B = 7.640 ANGSTROMS
C = 7.072 ANGSTROMS
ALPHA = 89.403 DEGREES
BETA = 90.239 DEGREES
GAMMA = 89.408 DEGREES
VOLUME OF CLUSTER = 2225.26720 ANGSTROMS**3 = 1340.086 CM**3/MOLE
GRADIENT NORM = 4.70023 = 0.67842 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.503037 EV
HOMO LUMO ENERGIES (EV) = -9.503 -1.264
MOLECULAR WEIGHT = 7270.3840
Pressure required to constrain translation vectors
Tv( 49) Pressure: -0.00 GPa
Tv( 50) Pressure: -0.00 GPa
Tv( 51) Pressure: 0.01 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 3 MINUTES AND 21.877 SECONDS
COMPUTATION TIME = 3 MINUTES AND 20.845 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury(ii) iodide (HgI2) (ICSD 412988)
h=-25.2 hr=crc
Hg 1.25734866 +1 -0.76720172 +1 -0.06121251 +1
Hg 7.54891881 +1 0.71444044 +1 0.94864912 +1
Hg 2.59331096 +1 0.20607612 +1 4.85829439 +1
Hg 6.05807888 +1 -4.17875780 +1 1.92050128 +1
I 1.65991659 +1 -2.86539843 +1 -1.47301444 +1
I 9.58153721 +1 1.99104692 +1 1.84320965 +1
I 3.05106948 +1 -1.86756914 +1 3.42619040 +1
I 8.08334525 +1 -2.87751212 +1 2.79056339 +1
I 0.76232298 +1 1.33219596 +1 1.31576358 +1
I 5.47707690 +1 -0.50416819 +1 0.06521127 +1
I -0.70587353 +1 -3.53498960 +1 2.36197897 +1
I 6.69651731 +1 0.45470009 +1 5.03138594 +1
Hg -1.57893712 +1 -6.68598521 +1 -4.02899984 +1
Hg 4.67412815 +1 -5.21897895 +1 -3.02940104 +1
Hg -0.24394927 +1 -5.61730083 +1 0.95139759 +1
Hg 3.16308588 +1 -10.12287198 +1 -2.04602757 +1
I -1.15703234 +1 -8.78422553 +1 -5.43317456 +1
I 6.73964699 +1 -3.98581297 +1 -2.14938655 +1
I 0.21228396 +1 -7.68636788 +1 -0.48897641 +1
I 5.20182169 +1 -8.82748162 +1 -1.19625808 +1
I -2.07816774 +1 -4.59968269 +1 -2.62918420 +1
I 2.57024595 +1 -6.41213012 +1 -3.87140628 +1
I -3.50222201 +1 -9.51507797 +1 -1.63555497 +1
I 3.98000390 +1 -5.42553963 +1 1.08790402 +1
Hg 1.29578646 +1 3.10937441 +1 -5.95882273 +1
Hg 7.56053962 +1 4.58562880 +1 -4.95118356 +1
Hg 2.67136910 +1 4.10114327 +1 -1.08472190 +1
Hg 6.10910516 +1 -0.32506243 +1 -4.00717506 +1
I 1.69351217 +1 1.00011132 +1 -7.35307800 +1
I 9.63296501 +1 5.82038418 +1 -4.09274388 +1
I 3.10758084 +1 2.00283344 +1 -2.48816182 +1
I 8.16820044 +1 0.92866937 +1 -3.14058799 +1
I 0.78374138 +1 5.21262133 +1 -4.58977167 +1
I 5.51169459 +1 3.32554710 +1 -5.83198403 +1
I -0.65750025 +1 0.33474226 +1 -3.55398673 +1
I 6.76179781 +1 4.30521036 +1 -0.91028099 +1
Hg -1.52214674 +1 -2.75592474 +1 -9.90610415 +1
Hg 4.68093427 +1 -1.34767056 +1 -8.94182778 +1
Hg -0.18832012 +1 -1.75697122 +1 -4.95045533 +1
Hg 3.20590096 +1 -6.26150677 +1 -7.94556989 +1
I -1.11638984 +1 -4.86382222 +1 -11.29641950 +1
I 6.77494016 +1 -0.13869561 +1 -8.09717534 +1
I 0.25269635 +1 -3.82031059 +1 -6.40023386 +1
I 5.29002029 +1 -5.01754111 +1 -7.13429067 +1
I -2.03222094 +1 -0.66556741 +1 -8.51369177 +1
I 2.62777382 +1 -2.61639776 +1 -9.80066636 +1
I -3.44688836 +1 -5.63551292 +1 -7.56252761 +1
I 4.04049379 +1 -1.58143883 +1 -4.84950549 +1
Tv -9.61295981 +1 3.10008792 +1 2.00348696 +1
Tv -5.62375179 +1 -11.80917688 +1 -7.89860348 +1
Tv 0.07633420 +1 7.70625732 +1 -11.86091056 +1