SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:34:26 2021
No. of days remaining = 363
Empirical Formula: Kr16 F32 = 48 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Krypton difluoride (KrF2) (ICSD 23534)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3657.83330 KCAL/MOL = -15304.37453 KJ/MOL
H.o.F. per unit cell = -228.61458 KCAL, for 16 unit cells, unit cell = Kr1 F2
TOTAL ENERGY = -19133.39963 EV
ELECTRONIC ENERGY = -43098859.44486 EV
CORE-CORE REPULSION = 43079726.04524 EV
VOLUME OF UNIT CELL = 85.981 CUBIC ANGSTROMS
DENSITY = 4.704 GRAMS/CC
A = 4.204 ANGSTROMS
B = 4.693 ANGSTROMS
C = 4.377 ANGSTROMS
ALPHA = 91.310 DEGREES
BETA = 95.022 DEGREES
GAMMA = 88.945 DEGREES
VOLUME OF CLUSTER = 687.84840 ANGSTROMS**3 = 414.232 CM**3/MOLE
GRADIENT NORM = 4.71274 = 0.68023 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 12.726923 EV
HOMO LUMO ENERGIES (EV) = -12.727 0.902
MOLECULAR WEIGHT = 1948.7488
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.03 GPa
Tv( 50) Pressure: 0.06 GPa
Tv( 51) Pressure: -0.09 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 3 MINUTES AND 32.692 SECONDS
COMPUTATION TIME = 3 MINUTES AND 31.174 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Krypton difluoride (KrF2) (ICSD 23534)
Kr 0.48390187 +1 -0.45429060 +1 -0.48425069 +1
Kr -3.28133406 +1 -0.43375365 +1 0.00080089 +1
F 2.05201831 +1 1.33272723 +1 -0.52996516 +1
F -4.78472560 +1 -1.87692696 +1 -1.39926337 +1
F -2.46297774 +1 -0.11894782 +1 2.27718393 +1
F -1.48625913 +1 -1.73915292 +1 -0.75881198 +1
Kr 2.92477245 +1 -3.56868086 +1 -0.41219259 +1
Kr -0.94716629 +1 -3.91266702 +1 0.09026271 +1
F 4.71059694 +1 -1.97156822 +1 -0.37609245 +1
F 0.35919683 +1 -2.87330616 +1 -2.00906146 +1
F -0.69171397 +1 -4.00222782 +1 2.53021771 +1
F 1.00676424 +1 -5.08778570 +1 -0.71762831 +1
Kr 3.32640506 +1 1.89356557 +1 3.49252112 +1
Kr -0.45784884 +1 1.42157428 +1 2.81653663 +1
F 5.13652140 +1 3.16513966 +1 2.39324753 +1
F -1.21531914 +1 1.11884168 +1 0.42165172 +1
F -1.82481009 +1 0.45087075 +1 4.75653754 +1
F 1.57476196 +1 0.23920205 +1 1.74338039 +1
Kr 6.07777660 +1 -1.28655159 +1 3.51745103 +1
Kr 2.12276605 +1 -1.85728903 +1 3.04259364 +1
F 7.72342402 +1 0.01129512 +1 2.38482952 +1
F 1.04433649 +1 -2.49347358 +1 0.86849441 +1
F 2.72086370 +1 -0.09927991 +1 4.86544471 +1
F 3.94503496 +1 -3.16020277 +1 1.86709213 +1
Kr 2.75134982 +1 2.08125861 +1 -2.69406449 +1
Kr -0.64465131 +1 1.58019397 +1 -3.68175486 +1
F 4.70316799 +1 3.46742028 +1 -2.51793548 +1
F -1.90988292 +1 0.86822608 +1 -5.60610011 +1
F -2.27995451 +1 0.44358295 +1 -2.19419799 +1
F 1.11129767 +1 0.34619968 +1 -2.65123290 +1
Kr 5.31498925 +1 -1.44645585 +1 -2.60339560 +1
Kr 1.94839685 +1 -1.66769331 +1 -3.63717420 +1
F 7.23361755 +1 0.12306475 +1 -2.34239838 +1
F 1.82998545 +1 -1.61100123 +1 -6.12968564 +1
F 2.66487516 +1 -1.23220869 +1 -1.26823065 +1
F 3.55908793 +1 -3.10666064 +1 -2.62069735 +1
Kr 5.17957227 +1 3.67601101 +1 -0.09691056 +1
Kr 1.42251213 +1 3.48577993 +1 0.38045693 +1
F 6.67862649 +1 5.33942017 +1 1.42978106 +1
F 0.49814223 +1 2.87658078 +1 -1.88566043 +1
F 1.31516876 +1 3.10382560 +1 2.80095494 +1
F 3.45656153 +1 2.33273997 +1 1.04710530 +1
Kr 7.81328721 +1 0.04363213 +1 0.00322181 +1
Kr 3.87016359 +1 0.09931172 +1 0.40824506 +1
F 9.52551468 +1 1.82009863 +1 1.55688576 +1
F 5.01647697 +1 1.19993883 +1 -1.51064636 +1
F 4.01895266 +1 -0.35783076 +1 2.78603029 +1
F 5.91941169 +1 -0.84803796 +1 1.15594628 +1
Tv 5.01706846 +1 -6.74437841 +1 0.18993281 +1
Tv 5.32117957 +1 3.93042783 +1 6.65809016 +1
Tv 4.48318042 +1 4.11308299 +1 -6.29322327 +1