SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:49:55 2021
No. of days remaining = 364
Empirical Formula: F16 Cl16 Ba16 = 48 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
BaFCl
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4237.10139 KCAL/MOL = -17728.03220 KJ/MOL
H.o.F. per unit cell = -264.81884 KCAL, for 16 unit cells, unit cell = F1 Cl1 Ba1
TOTAL ENERGY = -12137.12149 EV
ELECTRONIC ENERGY = -17621859.55593 EV
CORE-CORE REPULSION = 17609722.43445 EV
VOLUME OF UNIT CELL = 119.824 CUBIC ANGSTROMS
DENSITY = 5.315 GRAMS/CC
A = 4.061 ANGSTROMS
B = 7.270 ANGSTROMS
C = 4.059 ANGSTROMS
ALPHA = 89.471 DEGREES
BETA = 89.726 DEGREES
GAMMA = 89.531 DEGREES
VOLUME OF CLUSTER = 958.59157 ANGSTROMS**3 = 577.277 CM**3/MOLE
GRADIENT NORM = 4.89225 = 0.70614 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.269657 EV
HOMO LUMO ENERGIES (EV) = -8.270 -2.821
MOLECULAR WEIGHT = 3068.5024
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.06 GPa
Tv( 50) Pressure: 0.06 GPa
Tv( 51) Pressure: 0.08 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 6 MINUTES AND 0.785 SECONDS
COMPUTATION TIME = 5 MINUTES AND 57.806 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
BaFCl
F -0.04419674 +1 0.15496340 +1 0.04602072 +1
F -0.59187444 +1 2.38886964 +1 -1.58731037 +1
Cl -4.35803684 +1 -1.39703074 +1 1.92246208 +1
Ba 0.40233212 +1 0.30706331 +1 -2.32883072 +1
Cl -3.30899154 +1 0.63803116 +1 -0.62859771 +1
Ba -1.13346985 +1 2.25448267 +1 0.84803543 +1
F 0.38017685 +1 4.14840395 +1 0.36452292 +1
F 0.11169262 +1 6.42484530 +1 -1.37578590 +1
Cl -3.78051922 +1 2.64915974 +1 2.27459695 +1
Ba 0.92800684 +1 4.24360364 +1 -1.99536445 +1
Cl -2.73473109 +1 4.69315265 +1 -0.27785107 +1
Ba -0.45057950 +1 6.31763464 +1 1.14931321 +1
F 6.59270500 +1 -0.40060963 +1 -2.95666174 +1
F 6.03610454 +1 1.83510075 +1 -4.59191263 +1
Cl 2.22461153 +1 -2.22784245 +1 -1.17910777 +1
Ba 7.12969249 +1 -0.26376018 +1 -5.39280676 +1
Cl 3.13222800 +1 0.01484389 +1 -3.65326260 +1
Ba 5.59654958 +1 1.68039768 +1 -2.21366427 +1
F 7.06926320 +1 3.56651482 +1 -2.51046218 +1
F 6.79966331 +1 5.85189787 +1 -4.24577630 +1
Cl 2.86937655 +1 1.96909009 +1 -0.88791957 +1
Ba 7.62959722 +1 3.68102399 +1 -5.03511835 +1
Cl 3.78392656 +1 4.21547480 +1 -3.35682713 +1
Ba 6.25748459 +1 5.75075898 +1 -1.88853655 +1
F 1.81492639 +1 -0.45737700 +1 3.64979650 +1
F 0.96442975 +1 1.79821763 +1 2.07505592 +1
Cl -2.69994005 +1 -1.91578323 +1 5.54787306 +1
Ba 2.02788038 +1 -0.22293720 +1 1.26405625 +1
Cl -1.60206532 +1 0.10680451 +1 3.07456663 +1
Ba 0.69451946 +1 1.71457033 +1 4.51002488 +1
F 2.34445694 +1 3.62524805 +1 4.01811185 +1
F 1.77820403 +1 5.89013477 +1 2.36094110 +1
Cl -2.06643573 +1 2.11902370 +1 5.85397213 +1
Ba 2.36922827 +1 3.68845444 +1 1.62787530 +1
Cl -0.96579631 +1 4.14378999 +1 3.37687570 +1
Ba 1.30026099 +1 5.75942141 +1 4.81868992 +1
F 8.45389109 +1 -0.86643296 +1 0.66788678 +1
F 7.60541863 +1 1.39032806 +1 -0.91265654 +1
Cl 3.93399211 +1 -3.00291254 +1 1.86151547 +1
Ba 8.73176976 +1 -0.78373408 +1 -1.76783465 +1
Cl 4.96571744 +1 -0.58834857 +1 0.14517708 +1
Ba 7.38731680 +1 1.15395662 +1 1.47698366 +1
F 8.82054593 +1 3.04963625 +1 1.03751799 +1
F 8.26467159 +1 5.31272680 +1 -0.61807895 +1
Cl 4.45241708 +1 1.51097016 +1 2.60259603 +1
Ba 9.30681514 +1 3.17774090 +1 -1.42050069 +1
Cl 5.48620762 +1 3.91460914 +1 0.88293800 +1
Ba 8.23083540 +1 5.24795604 +1 1.77386765 +1
Tv 1.17936271 +1 8.00948354 +1 0.65608014 +1
Tv 13.09213927 +1 -1.30014194 +1 -6.18845984 +1
Tv 3.42136954 +1 -1.06108828 +1 7.28482962 +1