SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 19:06:33 2021
No. of days remaining = 364
Empirical Formula: F48 = 48 atoms
MERS=(3,1,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Fluorine (F2) (ICSD 16262) orthorhombic
H=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -423.02020 KCAL/MOL = -1769.91650 KJ/MOL
H.o.F. per unit cell = -17.62584 KCAL, for 24 unit cells, unit cell = F2
TOTAL ENERGY = -22265.61429 EV
ELECTRONIC ENERGY = -45829501.80695 EV
CORE-CORE REPULSION = 45807236.19266 EV
VOLUME OF UNIT CELL = 129.260 CUBIC ANGSTROMS
DENSITY = 1.953 GRAMS/CC
A = 3.233 ANGSTROMS
B = 7.410 ANGSTROMS
C = 5.395 ANGSTROMS
ALPHA = 89.154 DEGREES
BETA = 89.994 DEGREES
GAMMA = 90.002 DEGREES
VOLUME OF CLUSTER = 775.55705 ANGSTROMS**3 = 467.051 CM**3/MOLE
GRADIENT NORM = 3.63237 = 0.52429 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 16.143973 EV
HOMO LUMO ENERGIES (EV) = -16.144 -0.820
MOLECULAR WEIGHT = 911.9232
Pressure required to constrain translation vectors
Tv( 49) Pressure: -0.02 GPa
Tv( 50) Pressure: 0.01 GPa
Tv( 51) Pressure: 0.23 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 3.430 SECONDS
COMPUTATION TIME = 3.415 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Fluorine (F2) (ICSD 16262) orthorhombic
H=0 hr=element
F -0.03864132 +1 0.06006363 +1 0.02013905 +1
F -1.73517458 +1 -2.57972773 +1 0.64967818 +1
F -3.52570537 +1 0.39122370 +1 2.96925917 +1
F -0.75772287 +1 1.22291669 +1 0.38433706 +1
F -4.67230160 +1 1.19452169 +1 2.76536826 +1
F -3.58094269 +1 1.56112764 +1 -0.00841747 +1
F -2.45447327 +1 -1.41722329 +1 1.01419726 +1
F -4.72725604 +1 2.36452636 +1 -0.21338610 +1
F 1.71408500 +1 1.53081613 +1 2.37022268 +1
F 0.01694966 +1 -1.10928782 +1 2.99951094 +1
F -1.77291916 +1 1.86194786 +1 5.31940480 +1
F 0.99503342 +1 2.69358919 +1 2.73450757 +1
F -2.91955002 +1 2.66516370 +1 5.11546701 +1
F -1.82820223 +1 3.03152108 +1 2.34066159 +1
F -0.70251117 +1 0.05314349 +1 3.36407241 +1
F -2.97462303 +1 3.83490955 +1 2.13605478 +1
F 3.46649592 +1 3.00120006 +1 4.71996230 +1
F 1.76970459 +1 0.36141100 +1 5.34966282 +1
F -0.02046234 +1 3.33247131 +1 7.66852225 +1
F 2.74757177 +1 4.16404606 +1 5.08398951 +1
F -1.16693930 +1 4.13582064 +1 7.46447339 +1
F -0.07545945 +1 4.50217346 +1 4.69078402 +1
F 1.05021955 +1 1.52386893 +1 5.71417417 +1
F -1.22182864 +1 5.30562105 +1 4.48617618 +1
F 1.60390494 +1 3.87046888 +1 -3.58943574 +1
F -0.09329208 +1 1.23013931 +1 -2.95949481 +1
F -1.88316611 +1 4.20146120 +1 -0.63937751 +1
F 0.88439381 +1 5.03291067 +1 -3.22494886 +1
F -3.02962141 +1 5.00490647 +1 -0.84382747 +1
F -1.93825277 +1 5.37146816 +1 -3.61739342 +1
F -0.81202805 +1 2.39305942 +1 -2.59529627 +1
F -3.08481986 +1 6.17468436 +1 -3.82155927 +1
F 3.35663580 +1 5.34115308 +1 -1.23934172 +1
F 1.65909047 +1 2.70075481 +1 -0.60980302 +1
F -0.13038957 +1 5.67219020 +1 1.71077477 +1
F 2.63714822 +1 6.50364938 +1 -0.87478836 +1
F -1.27685981 +1 6.47554058 +1 1.50626374 +1
F -0.18547774 +1 6.84192561 +1 -1.26858188 +1
F 0.94003331 +1 3.86350756 +1 -0.24549886 +1
F -1.33211397 +1 7.64513482 +1 -1.47255797 +1
F 5.10891045 +1 6.81146390 +1 1.11048654 +1
F 3.41183918 +1 4.17146856 +1 1.74034437 +1
F 1.62194514 +1 7.14259733 +1 4.06039049 +1
F 4.38946271 +1 7.97392423 +1 1.47482628 +1
F 0.47576323 +1 7.94618375 +1 3.85548134 +1
F 1.56727534 +1 8.31258029 +1 1.08152636 +1
F 2.69276829 +1 5.33421897 +1 2.10460727 +1
F 0.42067281 +1 9.11584476 +1 0.87757711 +1
Tv 5.18401946 +1 4.34944648 +1 6.94928105 +1
Tv 5.88800961 +1 -4.11670927 +1 -1.81610417 +1
Tv 3.23592249 +1 7.46734149 +1 -7.08608565 +1