SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:12:44 2021
No. of days remaining = 363
Empirical Formula: Li32 Cl32 = 64 atoms
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium chloride (LiCl)
h=-97.7 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3401.32257 KCAL/MOL = -14231.13363 KJ/MOL
H.o.F. per unit cell = -106.29133 KCAL, for 32 unit cells, unit cell = Li1 Cl1
TOTAL ENERGY = -8880.68260 EV
ELECTRONIC ENERGY = -27338629.35742 EV
CORE-CORE REPULSION = 27329748.67482 EV
VOLUME OF UNIT CELL = 119.338 CUBIC ANGSTROMS
DENSITY = 2.360 GRAMS/CC
A = 4.924 ANGSTROMS
B = 4.923 ANGSTROMS
C = 4.923 ANGSTROMS
ALPHA = 90.005 DEGREES
BETA = 89.997 DEGREES
GAMMA = 89.998 DEGREES
VOLUME OF CLUSTER = 954.70659 ANGSTROMS**3 = 574.937 CM**3/MOLE
GRADIENT NORM = 4.27879 = 0.53485 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.630935 EV
HOMO LUMO ENERGIES (EV) = -10.631 -5.508
MOLECULAR WEIGHT = 1356.5760
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.16 GPa
Tv( 66) Pressure: 0.17 GPa
Tv( 67) Pressure: 0.17 GPa
SCF CALCULATIONS = 4
WALL-CLOCK TIME = 3 MINUTES AND 25.249 SECONDS
COMPUTATION TIME = 3 MINUTES AND 22.109 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium chloride (LiCl)
h=-97.7 hr=crc05
Li -0.05718333 +1 -0.07919688 +1 0.00186432 +1
Cl 2.40422289 +1 -0.07920123 +1 0.00071431 +1
Li -0.05642972 +1 3.40134627 +1 0.00289073 +1
Cl 2.40486452 +1 3.40060546 +1 0.00224735 +1
Li 2.40371574 +1 1.66318754 +1 -1.74108058 +1
Cl -0.05798378 +1 1.65996029 +1 -1.73807833 +1
Li 2.40751074 +1 1.66171646 +1 1.74261261 +1
Cl -0.05566774 +1 1.65842480 +1 1.74291479 +1
Li -4.98062079 +1 -0.07772321 +1 0.00167466 +1
Cl -2.52127422 +1 -0.08018310 +1 0.00202282 +1
Li -4.97978386 +1 3.40172799 +1 0.00277763 +1
Cl -2.52050162 +1 3.39985963 +1 0.00334964 +1
Li -2.52210755 +1 1.66222601 +1 -1.73863598 +1
Cl -4.98312778 +1 1.66069791 +1 -1.73828879 +1
Li -2.51886042 +1 1.66085598 +1 1.74415916 +1
Cl -4.97917321 +1 1.65939137 +1 1.74335122 +1
Li -0.05739650 +1 -3.55940969 +1 -3.47991347 +1
Cl 2.40420033 +1 -3.55775712 +1 -3.47983026 +1
Li -0.05705195 +1 -0.08092036 +1 -3.47967352 +1
Cl 2.40409363 +1 -0.08085332 +1 -3.48132666 +1
Li 2.40543333 +1 -1.81671595 +1 -5.22201960 +1
Cl -0.05791382 +1 -1.81911725 +1 -5.21867912 +1
Li 2.40697712 +1 -1.82031626 +1 -1.74013425 +1
Cl -0.05657427 +1 -1.82249592 +1 -1.73715533 +1
Li -4.98094596 +1 -3.55780247 +1 -3.47989301 +1
Cl -2.52198361 +1 -3.55836399 +1 -3.47791820 +1
Li -4.98087519 +1 -0.07981454 +1 -3.47998260 +1
Cl -2.52183661 +1 -0.08022431 +1 -3.47865245 +1
Li -2.52104473 +1 -1.81749901 +1 -5.21998316 +1
Cl -4.98135823 +1 -1.81860529 +1 -5.21925419 +1
Li -2.51958351 +1 -1.82031959 +1 -1.73938119 +1
Cl -4.98017088 +1 -1.82110317 +1 -1.73754337 +1
Li -0.05631382 +1 -3.56147179 +1 3.48029325 +1
Cl 2.40510819 +1 -3.55973342 +1 3.47790645 +1
Li -0.05410238 +1 -0.08153983 +1 3.48476429 +1
Cl 2.40750768 +1 -0.08125270 +1 3.48362765 +1
Li 2.40755769 +1 -1.81980594 +1 1.74066439 +1
Cl -0.05589672 +1 -1.82199083 +1 1.74332819 +1
Li 2.40903517 +1 -1.81950336 +1 5.22121134 +1
Cl -0.05465129 +1 -1.82227759 +1 5.22198388 +1
Li -4.98034569 +1 -3.55972979 +1 3.48033114 +1
Cl -2.52131567 +1 -3.56029905 +1 3.47976653 +1
Li -4.97780103 +1 -0.08117293 +1 3.48508663 +1
Cl -2.51940508 +1 -0.08163082 +1 3.48629597 +1
Li -2.51907689 +1 -1.82002954 +1 1.74321063 +1
Cl -4.97980349 +1 -1.82070064 +1 1.74242919 +1
Li -2.51772400 +1 -1.82079584 +1 5.22263767 +1
Cl -4.97878212 +1 -1.82171179 +1 5.22326986 +1
Li -0.05628386 +1 -7.04039976 +1 -0.00125270 +1
Cl 2.40552343 +1 -7.03874667 +1 -0.00192427 +1
Li -0.05493311 +1 -3.56407580 +1 0.00150331 +1
Cl 2.40657245 +1 -3.56529238 +1 0.00019479 +1
Li 2.40697742 +1 -5.30034100 +1 -1.74017302 +1
Cl -0.05612828 +1 -5.30204700 +1 -1.73877155 +1
Li 2.40758396 +1 -5.30213987 +1 1.73772182 +1
Cl -0.05575556 +1 -5.30445678 +1 1.73994216 +1
Li -4.98010318 +1 -7.03817722 +1 -0.00122997 +1
Cl -2.52179381 +1 -7.03962528 +1 -0.00065240 +1
Li -4.97884799 +1 -3.56321032 +1 0.00138600 +1
Cl -2.52061026 +1 -3.56533355 +1 0.00184766 +1
Li -2.51979536 +1 -5.30038260 +1 -1.73808655 +1
Cl -4.98129814 +1 -5.30076173 +1 -1.73976924 +1
Li -2.51924624 +1 -5.30250454 +1 1.73954555 +1
Cl -4.98059871 +1 -5.30318595 +1 1.74038556 +1
Tv -9.84867275 +1 0.00014757 +1 0.00077871 +1
Tv -0.00098921 +1 -6.95932828 +1 -6.96492244 +1
Tv -0.00003822 +1 -6.96398485 +1 6.95957595 +1