SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:33:07 2021
No. of days remaining = 363
Empirical Formula: Li54 = 54 atoms
MS=0 MERS=(3,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium (Li) (ICSD 77370)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 916.26169 KCAL/MOL = 3833.63890 KJ/MOL
H.o.F. per unit cell = 16.96781 KCAL, for 54 unit cells, unit cell = Li1
TOTAL ENERGY = -309.63309 EV
ELECTRONIC ENERGY = -1708600.94908 EV
CORE-CORE REPULSION = 1708291.31599 EV
VOLUME OF UNIT CELL = 20.121 CUBIC ANGSTROMS
DENSITY = 1.145 GRAMS/CC
A = 3.527 ANGSTROMS
B = 2.388 ANGSTROMS
C = 2.389 ANGSTROMS
ALPHA = 89.802 DEGREES
BETA = 90.054 DEGREES
GAMMA = 90.054 DEGREES
VOLUME OF CLUSTER = 543.26143 ANGSTROMS**3 = 327.159 CM**3/MOLE
GRADIENT NORM = 4.97627 = 0.67718 PER ATOM
(SZ) = 0.000000
(S**2) = 19.079316
NO. OF ALPHA ELECTRONS = 27
NO. OF BETA ELECTRONS = 27
IONIZATION POTENTIAL = 2.670548 EV
ALPHA SOMO LUMO (EV) = -2.671 2.962
BETA SOMO LUMO (EV) = -2.671 2.961
MOLECULAR WEIGHT = 374.7600
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.22 GPa
Tv( 56) Pressure: -0.08 GPa
Tv( 57) Pressure: -0.08 GPa
SCF CALCULATIONS = 159
WALL-CLOCK TIME = 17 MINUTES AND 54.905 SECONDS
COMPUTATION TIME = 17 MINUTES AND 47.827 SECONDS
FINAL GEOMETRY OBTAINED
MS=0 MERS=(3,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium (Li) (ICSD 77370)
h=0 hr=element
Li 0.96008015 +1 -0.62329506 +1 -0.00072276 +1
Li -1.45336641 +1 -1.03961235 +1 -0.00116144 +1
Li 3.02675675 +1 2.20843287 +1 -0.00079778 +1
Li 0.62718466 +1 1.80123216 +1 -0.00123956 +1
Li 5.10698225 +1 5.04839686 +1 -0.00086247 +1
Li 2.69420018 +1 4.63307501 +1 -0.00131812 +1
Li 2.32519172 +1 -1.62433980 +1 -1.69109224 +1
Li -0.08858451 +1 -2.04243772 +1 -1.68943326 +1
Li 4.39176212 +1 1.20711632 +1 -1.69118924 +1
Li 1.99173676 +1 0.79827416 +1 -1.68943230 +1
Li 6.47190833 +1 4.04732320 +1 -1.69121549 +1
Li 4.05846606 +1 3.62979343 +1 -1.68969662 +1
Li 3.68963862 +1 -2.62732695 +1 -3.37935240 +1
Li 1.27638895 +1 -3.04349905 +1 -3.37988257 +1
Li 5.75648755 +1 0.20444302 +1 -3.37926127 +1
Li 3.35681292 +1 -0.20304931 +1 -3.37987537 +1
Li 7.83687171 +1 3.04486968 +1 -3.37942308 +1
Li 5.42369568 +1 2.62871637 +1 -3.38008121 +1
Li 2.32649155 +1 -1.62516096 +1 1.69022034 +1
Li -0.08743570 +1 -2.04313723 +1 1.68789164 +1
Li 4.39305281 +1 1.20629646 +1 1.69016536 +1
Li 1.99288314 +1 0.79757339 +1 1.68773180 +1
Li 6.47320482 +1 4.04650379 +1 1.69006387 +1
Li 4.05959668 +1 3.62910067 +1 1.68786125 +1
Li 3.69163532 +1 -2.62617260 +1 -0.00014410 +1
Li 1.27740671 +1 -3.04591230 +1 -0.00038204 +1
Li 5.75808600 +1 0.20501285 +1 -0.00021951 +1
Li 3.35747167 +1 -0.20537718 +1 -0.00046564 +1
Li 7.83817077 +1 3.04547895 +1 -0.00028643 +1
Li 5.42391043 +1 2.62583719 +1 -0.00052303 +1
Li 5.05603783 +1 -3.62920231 +1 -1.68842029 +1
Li 2.64241933 +1 -4.04694021 +1 -1.69083176 +1
Li 7.12276178 +1 -0.79770672 +1 -1.68830512 +1
Li 4.72258037 +1 -1.20667602 +1 -1.69091150 +1
Li 9.20308024 +1 2.04296928 +1 -1.68849951 +1
Li 6.78918603 +1 1.62480185 +1 -1.69090472 +1
Li 3.69203100 +1 -2.62886293 +1 3.37931942 +1
Li 1.27881765 +1 -3.04500098 +1 3.37891546 +1
Li 5.75886147 +1 0.20290825 +1 3.37908389 +1
Li 3.35922441 +1 -0.20454767 +1 3.37877221 +1
Li 7.83927300 +1 3.04332547 +1 3.37909049 +1
Li 5.42608415 +1 2.62721432 +1 3.37883630 +1
Li 5.05713946 +1 -3.62992440 +1 1.68895572 +1
Li 2.64367728 +1 -4.04775840 +1 1.69064986 +1
Li 7.12386121 +1 -0.79842429 +1 1.68869828 +1
Li 4.72382625 +1 -1.20747541 +1 1.69058323 +1
Li 9.20419556 +1 2.04223913 +1 1.68874284 +1
Li 6.79042365 +1 1.62398695 +1 1.69045988 +1
Li 6.42151791 +1 -4.63294052 +1 0.00069098 +1
Li 4.00867333 +1 -5.04880403 +1 0.00019741 +1
Li 8.48851061 +1 -1.80114487 +1 0.00062684 +1
Li 6.08891201 +1 -2.20879386 +1 0.00013339 +1
Li 10.56906289 +1 1.03971917 +1 0.00053352 +1
Li 8.15565186 +1 0.62289893 +1 0.00007664 +1
Tv 6.25655966 +1 8.53432733 +1 -0.00026600 +1
Tv 4.08755273 +1 -3.00512441 +1 -5.05653577 +1
Tv 4.09072568 +1 -3.00710230 +1 5.05893889 +1