SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 10:10:46 2021
No. of days remaining = 364
Empirical Formula: Cl48 = 48 atoms
MERS=(1,3,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chlorine (Cl2) (ICSD 24653)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -207.03809 KCAL/MOL = -866.24739 KJ/MOL
H.o.F. per unit cell = -8.62659 KCAL, for 24 unit cells, unit cell = Cl2
TOTAL ENERGY = -12796.57293 EV
ELECTRONIC ENERGY = -31758830.14540 EV
CORE-CORE REPULSION = 31746033.57247 EV
VOLUME OF UNIT CELL = 179.044 CUBIC ANGSTROMS
DENSITY = 2.630 GRAMS/CC
A = 9.355 ANGSTROMS
B = 3.425 ANGSTROMS
C = 5.801 ANGSTROMS
ALPHA = 90.720 DEGREES
BETA = 105.533 DEGREES
GAMMA = 90.479 DEGREES
VOLUME OF CLUSTER = 1074.26482 ANGSTROMS**3 = 646.937 CM**3/MOLE
GRADIENT NORM = 23.57264 = 3.40242 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 10.961180 EV
HOMO LUMO ENERGIES (EV) = -10.961 -2.479
MOLECULAR WEIGHT = 1701.7440
Pressure required to constrain translation vectors
Tv( 49) Pressure: 1.07 GPa
Tv( 50) Pressure: 0.31 GPa
Tv( 51) Pressure: 0.42 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 33 MINUTES AND 18.254 SECONDS
COMPUTATION TIME = 32 MINUTES AND 56.670 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chlorine (Cl2) (ICSD 24653)
Cl 0.43185250 +1 -0.52010575 +1 -0.02071823 +1
Cl -1.52179956 +1 -0.40770639 +1 0.28826091 +1
Cl -5.08404423 +1 -3.02918982 +1 2.12952393 +1
Cl -3.72737187 +1 -2.66382883 +1 0.73597605 +1
Cl -0.16278845 +1 -2.73578352 +1 -2.48040450 +1
Cl -2.11910541 +1 -2.62031212 +1 -2.18843014 +1
Cl -6.04451407 +1 0.22524691 +1 1.74800873 +1
Cl -4.69390336 +1 0.58427444 +1 0.34478714 +1
Cl 1.97116542 +1 -1.60734660 +1 2.83441466 +1
Cl 0.02050376 +1 -1.47034504 +1 3.14308118 +1
Cl -3.53387837 +1 -4.09381108 +1 5.00290934 +1
Cl -2.19085311 +1 -3.71011466 +1 3.60137507 +1
Cl 1.40356169 +1 -3.81265157 +1 0.36566684 +1
Cl -0.54652030 +1 -3.68942325 +1 0.68317829 +1
Cl -4.52171608 +1 -0.82204201 +1 4.61162295 +1
Cl -3.14902260 +1 -0.45600961 +1 3.23223778 +1
Cl 3.52581372 +1 -2.65094187 +1 5.71089104 +1
Cl 1.57150085 +1 -2.53960160 +1 6.00596500 +1
Cl -1.97939932 +1 -5.14942899 +1 7.85253475 +1
Cl -0.63552141 +1 -4.76035754 +1 6.45207330 +1
Cl 2.95635254 +1 -4.86931370 +1 3.25235299 +1
Cl 0.99737171 +1 -4.76396866 +1 3.52414914 +1
Cl -2.97774095 +1 -1.87889698 +1 7.48107551 +1
Cl -1.62086104 +1 -1.51163955 +1 6.08622641 +1
Cl 0.32705349 +1 4.91017135 +1 1.97490740 +1
Cl -1.62710276 +1 4.99365912 +1 2.28003531 +1
Cl -5.38028943 +1 2.42893700 +1 4.18897478 +1
Cl -4.01373763 +1 2.79847769 +1 2.80412920 +1
Cl -0.48152664 +1 2.73320163 +1 -0.43336106 +1
Cl -2.43660004 +1 2.81484215 +1 -0.12806575 +1
Cl -6.13091916 +1 5.64946071 +1 3.73015179 +1
Cl -4.78867373 +1 6.04546838 +1 2.32889235 +1
Cl 1.86316489 +1 3.83119193 +1 4.85195388 +1
Cl -0.09353611 +1 3.92369793 +1 5.13902072 +1
Cl -3.82758882 +1 1.36711036 +1 7.05227364 +1
Cl -2.47148691 +1 1.75701857 +1 5.66428570 +1
Cl 1.11468053 +1 1.67070380 +1 2.41112308 +1
Cl -0.83648829 +1 1.76376112 +1 2.73331578 +1
Cl -4.62765198 +1 4.59842326 +1 6.61918624 +1
Cl -3.27186993 +1 4.98467946 +1 5.23115399 +1
Cl 3.41716313 +1 2.78093993 +1 7.72354019 +1
Cl 1.45863169 +1 2.86529517 +1 7.99693343 +1
Cl -2.26909172 +1 0.31052571 +1 9.91768855 +1
Cl -0.93151433 +1 0.69715057 +1 8.51082452 +1
Cl 2.66886638 +1 0.60582758 +1 5.28571081 +1
Cl 0.71268276 +1 0.69264462 +1 5.57238839 +1
Cl -3.08697984 +1 3.51916736 +1 9.48752041 +1
Cl -1.74225672 +1 3.92564929 +1 8.09319620 +1
Tv 8.07690401 +1 -0.66059961 +1 -4.67343682 +1
Tv 4.62185918 +1 -3.17909843 +1 8.60896842 +1
Tv -0.37216396 +1 10.86888038 +1 4.03943892 +1