SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:22:51 2021
No. of days remaining = 363
Empirical Formula: Li32 I32 = 64 atoms
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium iodide (LiI)
h=-64.6 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1976.70334 KCAL/MOL = -8270.52676 KJ/MOL
H.o.F. per unit cell = -61.77198 KCAL, for 32 unit cells, unit cell = Li1 I1
TOTAL ENERGY = -7455.32168 EV
ELECTRONIC ENERGY = -14886235.63811 EV
CORE-CORE REPULSION = 14878780.31643 EV
VOLUME OF UNIT CELL = 293.925 CUBIC ANGSTROMS
DENSITY = 3.025 GRAMS/CC
A = 6.663 ANGSTROMS
B = 6.636 ANGSTROMS
C = 6.680 ANGSTROMS
ALPHA = 87.852 DEGREES
BETA = 92.532 DEGREES
GAMMA = 85.593 DEGREES
VOLUME OF CLUSTER = 2351.39752 ANGSTROMS**3 = 1416.044 CM**3/MOLE
GRADIENT NORM = 21.65712 = 2.70714 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.861572 EV
HOMO LUMO ENERGIES (EV) = -9.862 1.460
MOLECULAR WEIGHT = 4283.0240
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.13 GPa
Tv( 66) Pressure: 0.34 GPa
Tv( 67) Pressure: 0.12 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 12 MINUTES AND 8.321 SECONDS
COMPUTATION TIME = 12 MINUTES AND 2.135 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium iodide (LiI)
h=-64.6 hr=crc05
Li 0.11513956 +1 0.21798019 +1 0.02596779 +1
I 3.44058689 +1 0.33309694 +1 0.08554673 +1
Li 0.17809100 +1 4.94488742 +1 0.02542495 +1
I 3.50296808 +1 4.95208571 +1 0.08806821 +1
Li 3.43954049 +1 2.65756011 +1 -2.28770286 +1
I 0.10462876 +1 2.58485824 +1 -2.32215172 +1
Li 3.50195480 +1 2.63313758 +1 2.46838051 +1
I 0.16552075 +1 2.57060379 +1 2.39757123 +1
Li -6.55685714 +1 0.16431084 +1 -0.11221392 +1
I -3.23749637 +1 0.25263153 +1 -0.02031853 +1
Li -6.47914984 +1 4.83891685 +1 -0.14628986 +1
I -3.15685741 +1 4.91786816 +1 -0.04159625 +1
Li -3.20846033 +1 2.59609037 +1 -2.40125190 +1
I -6.53073933 +1 2.50845487 +1 -2.49878322 +1
Li -3.15284960 +1 2.56380722 +1 2.32520612 +1
I -6.52079355 +1 2.50018452 +1 2.26765832 +1
Li -0.07606656 +1 -4.44904033 +1 -4.62329547 +1
I 3.24612918 +1 -4.27999503 +1 -4.51817767 +1
Li 0.05733839 +1 0.24364507 +1 -4.65574743 +1
I 3.39379225 +1 0.31910132 +1 -4.61287497 +1
Li 3.29799777 +1 -2.02040158 +1 -6.96878736 +1
I -0.06166005 +1 -2.07118457 +1 -6.98231378 +1
Li 3.39059613 +1 -2.07155443 +1 -2.24453825 +1
I 0.03426039 +1 -2.13202164 +1 -2.27187084 +1
Li -6.71695286 +1 -4.50890513 +1 -4.78007232 +1
I -3.41617968 +1 -4.44124908 +1 -4.67384270 +1
Li -6.60823043 +1 0.17020689 +1 -4.78952160 +1
I -3.27817144 +1 0.24923114 +1 -4.72953903 +1
Li -3.39202252 +1 -2.08631268 +1 -7.05184144 +1
I -6.71036547 +1 -2.15480322 +1 -7.15492398 +1
Li -3.27605383 +1 -2.11317016 +1 -2.34698299 +1
I -6.59972634 +1 -2.21166360 +1 -2.40524868 +1
Li 0.17739897 +1 -4.48436961 +1 4.73771320 +1
I 3.50651354 +1 -4.38904095 +1 4.78233202 +1
Li 0.19608634 +1 0.20504722 +1 4.73973510 +1
I 3.51473692 +1 0.25063079 +1 4.79896275 +1
Li 3.47123593 +1 -2.06393651 +1 2.42059308 +1
I 0.13351715 +1 -2.15453251 +1 2.39192152 +1
Li 3.55549732 +1 -2.07664501 +1 7.14626648 +1
I 0.21770794 +1 -2.16453966 +1 7.07538652 +1
Li -6.49854628 +1 -4.55157156 +1 4.58709398 +1
I -3.17110234 +1 -4.47108320 +1 4.66781462 +1
Li -6.44555227 +1 0.11368904 +1 4.58575326 +1
I -3.13645304 +1 0.18940578 +1 4.67704175 +1
Li -3.18356957 +1 -2.14061541 +1 2.30388788 +1
I -6.51778912 +1 -2.20592783 +1 2.23398980 +1
Li -3.10687640 +1 -2.16588805 +1 7.02340876 +1
I -6.45308465 +1 -2.23570802 +1 6.94466155 +1
Li -0.00907662 +1 -9.16317855 +1 0.07495364 +1
I 3.31093501 +1 -9.07878663 +1 0.11598679 +1
Li 0.08825259 +1 -4.49913718 +1 0.04987502 +1
I 3.42686981 +1 -4.42867083 +1 0.12054136 +1
Li 3.32486834 +1 -6.74864361 +1 -2.22974876 +1
I -0.05094627 +1 -6.81580624 +1 -2.25959041 +1
Li 3.44807386 +1 -6.75634600 +1 2.47623095 +1
I 0.11123388 +1 -6.84473320 +1 2.41413173 +1
Li -6.66330627 +1 -9.23185230 +1 -0.05363302 +1
I -3.35180312 +1 -9.16555788 +1 0.00938771 +1
Li -6.55926370 +1 -4.55830537 +1 -0.08237740 +1
I -3.24303429 +1 -4.47947820 +1 -0.00652953 +1
Li -3.38031386 +1 -6.82774828 +1 -2.33499657 +1
I -6.69648950 +1 -6.88958246 +1 -2.43375618 +1
Li -3.20837954 +1 -6.83557865 +1 2.35449888 +1
I -6.53759116 +1 -6.90843749 +1 2.26609286 +1
Tv -13.31249913 +1 -0.17459471 +1 -0.55476187 +1
Tv -0.51212605 +1 -9.55497521 +1 -9.19738742 +1
Tv 0.33119927 +1 -9.62522634 +1 9.25836015 +1