SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:10:21 2021
No. of days remaining = 364
Empirical Formula: Hf8 I32 = 40 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium(iv) tetraiodide (HfI4)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -791.98336 KCAL/MOL = -3313.65838 KJ/MOL
H.o.F. per unit cell = -98.99792 KCAL, for 8 unit cells, unit cell = Hf1 I4
TOTAL ENERGY = -7978.81909 EV
ELECTRONIC ENERGY = -14967490.72170 EV
CORE-CORE REPULSION = 14959511.90261 EV
VOLUME OF UNIT CELL = 1771.840 CUBIC ANGSTROMS
DENSITY = 5.144 GRAMS/CC
A = 13.190 ANGSTROMS
B = 12.741 ANGSTROMS
C = 12.028 ANGSTROMS
ALPHA = 118.580 DEGREES
BETA = 93.143 DEGREES
GAMMA = 87.256 DEGREES
GRADIENT NORM = 10.64067 = 1.68244 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.797873 EV
HOMO LUMO ENERGIES (EV) = -8.798 -3.467
MOLECULAR WEIGHT = 5488.8640
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.03 GPa
Tv( 42) Pressure: 0.08 GPa
Tv( 43) Pressure: -0.20 GPa
SCF CALCULATIONS = 40
WALL-CLOCK TIME = 23 MINUTES AND 39.375 SECONDS
COMPUTATION TIME = 23 MINUTES AND 28.792 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hafnium(iv) tetraiodide (HfI4)
Hf -0.05994314 +1 -0.18533370 +1 -0.08184139 +1
I -4.09813164 +1 5.13840094 +1 7.08932163 +1
I -0.80215720 +1 -4.75609638 +1 4.21037959 +1
I -2.65984506 +1 -6.99507316 +1 -5.81209912 +1
I -7.48764582 +1 -3.68408273 +1 2.69715876 +1
Hf -3.03198793 +1 4.20348918 +1 3.99629420 +1
I -4.47061985 +1 -5.08149259 +1 0.43493379 +1
I -0.75510510 +1 4.66461205 +1 5.62675496 +1
I -2.17038342 +1 3.57317441 +1 1.44447659 +1
I -5.93737128 +1 4.61333879 +1 3.77640338 +1
Hf -7.57327367 +1 -0.97604005 +1 1.95643323 +1
Hf -7.31329197 +1 2.09955431 +1 4.13071754 +1
I -3.55817031 +1 -2.19205542 +1 2.52115413 +1
I -3.75269228 +1 1.78399917 +1 5.24087716 +1
Hf -3.43364440 +1 -4.95842148 +1 3.21775226 +1
I -5.71805519 +1 1.31082303 +1 1.81258259 +1
I 2.45623895 +1 -2.45959259 +1 4.36059384 +1
I -6.43500416 +1 -1.64548613 +1 -0.51334064 +1
I -6.80326607 +1 -0.64957712 +1 4.79660769 +1
I 2.74220717 +1 0.83415302 +1 6.55244238 +1
I -5.53241502 +1 -0.30816398 +1 -4.65663217 +1
Hf 3.84077598 +1 -7.29245462 +1 -1.00218091 +1
I 3.16492882 +1 2.81475332 +1 2.86308939 +1
I -6.22229424 +1 -5.48003315 +1 -3.17460856 +1
I 2.86211952 +1 -6.45652661 +1 1.52907230 +1
I -0.23310038 +1 -5.96971195 +1 -1.52842066 +1
Hf 4.21267278 +1 1.91780216 +1 -0.22656021 +1
I 2.79128141 +1 -7.37088280 +1 -3.78218525 +1
I -6.21007536 +1 3.94688173 +1 -1.72923096 +1
I 3.26334099 +1 4.23323095 +1 8.74430929 +1
I 1.30433004 +1 2.33151077 +1 -0.44373611 +1
Hf -0.34876684 +1 -3.25717370 +1 -2.25583630 +1
I 3.70438882 +1 -4.51755559 +1 -1.66731772 +1
I 3.46818117 +1 -0.52032717 +1 0.96857424 +1
I 1.50233705 +1 -0.97089957 +1 -2.42556414 +1
I -3.03720411 +1 -3.08783055 +1 -2.94530603 +1
I -1.00971566 +1 -1.03578043 +1 6.80990124 +1
I 0.44151489 +1 -2.94212093 +1 0.57352325 +1
I -2.69523533 +1 0.23123404 +1 -0.82697826 +1
I -0.06030623 +1 0.28231640 +1 2.67735559 +1
Tv 12.71106092 +1 -1.62252515 +1 3.12775999 +1
Tv 1.32176025 +1 12.17409774 +1 3.51634239 +1
Tv 1.78730672 +1 -2.88257410 +1 -11.53997566 +1