SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 12:05:22 2021
No. of days remaining = 364
Empirical Formula: O32 Co24 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt oxide (Co3O4) (ICSD 28158)
h=-213 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1651.12094 KCAL/MOL = -6908.29002 KJ/MOL
H.o.F. per unit cell = -206.39012 KCAL, for 8 unit cells, unit cell = O4 Co3
TOTAL ENERGY = -19129.93288 EV
ELECTRONIC ENERGY = -115205604.71346 EV
CORE-CORE REPULSION = 115186474.78058 EV
VOLUME OF UNIT CELL = 471.219 CUBIC ANGSTROMS
DENSITY = 6.788 GRAMS/CC
A = 7.794 ANGSTROMS
B = 7.792 ANGSTROMS
C = 7.829 ANGSTROMS
ALPHA = 93.541 DEGREES
BETA = 95.380 DEGREES
GAMMA = 85.462 DEGREES
GRADIENT NORM = 4.53587 = 0.60613 PER ATOM
NO. OF FILLED LEVELS = 204
IONIZATION POTENTIAL = 3.485061 EV
HOMO LUMO ENERGIES (EV) = -3.485 2.025
MOLECULAR WEIGHT = 1926.3776
Pressure required to constrain translation vectors
Tv( 57) Pressure: -0.01 GPa
Tv( 58) Pressure: -0.05 GPa
Tv( 59) Pressure: -0.04 GPa
SCF CALCULATIONS = 44
WALL-CLOCK TIME = 1 HOUR 2 MINUTES AND 10.609 SECONDS
COMPUTATION TIME = 1 HOUR 1 MINUTE AND 44.807 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt oxide (Co3O4) (ICSD 28158)
h=-213 hr=dean
Co -0.30486222 +1 -0.55151730 +1 0.67570027 +1
Co -0.50029022 +1 -5.91911681 +1 -1.10689785 +1
Co -3.60442446 +1 3.51524963 +1 0.13055225 +1
Co -5.15437823 +1 -2.47741257 +1 1.29960427 +1
Co -4.55971614 +1 -1.79151857 +1 -3.20097492 +1
Co -1.61911918 +1 -1.37966773 +1 -2.46169568 +1
Co -4.74626312 +1 -0.25855885 +1 2.77074031 +1
Co -2.48463247 +1 -1.59683243 +1 2.54233328 +1
Co -5.07561378 +1 -0.10055101 +1 -0.12664104 +1
Co 2.12052737 +1 -5.18130997 +1 0.06680819 +1
Co 1.42869357 +1 2.47352543 +1 4.05403642 +1
Co 1.36441406 +1 2.42589138 +1 -3.74095402 +1
Co -0.17296680 +1 -3.37395096 +1 0.07583857 +1
Co -2.80461752 +1 -1.79085297 +1 -0.30443292 +1
Co 1.60526411 +1 1.99187152 +1 -0.99924562 +1
Co 1.79408321 +1 2.58937458 +1 1.40227647 +1
Co -0.65541064 +1 1.82668942 +1 2.44564846 +1
Co 1.20379561 +1 -0.24447976 +1 -2.43812344 +1
Co -2.89902460 +1 0.84040144 +1 1.16828664 +1
Co 2.00028934 +1 -2.78331313 +1 -1.49227046 +1
Co -0.58358802 +1 1.97442552 +1 -2.02240560 +1
Co 1.67220241 +1 0.06306651 +1 2.64177392 +1
Co 2.17477668 +1 -2.40213445 +1 1.08266908 +1
Co -3.11889442 +1 1.02883997 +1 -1.50736690 +1
O -1.90838658 +1 -0.05764359 +1 -0.30458528 +1
O 0.85755226 +1 -1.73654146 +1 -0.23049332 +1
O 0.64157536 +1 0.96530473 +1 1.26303920 +1
O 0.27950141 +1 0.51176409 +1 -0.86813271 +1
O 0.66244417 +1 -6.47918424 +1 0.40274475 +1
O -6.58823448 +1 -1.62617548 +1 0.26750252 +1
O -1.56941790 +1 -2.74735804 +1 -3.82103425 +1
O -1.62806664 +1 -2.62124332 +1 3.92498274 +1
O 3.26159007 +1 -3.60556003 +1 -0.12888979 +1
O -4.20370872 +1 1.73590232 +1 -0.00155773 +1
O 0.20808944 +1 0.87816253 +1 -3.73755852 +1
O 0.35515384 +1 0.86405387 +1 3.84033549 +1
O -3.80923783 +1 -3.38000137 +1 0.18198389 +1
O -1.20241056 +1 -5.00535738 +1 0.48886245 +1
O -1.37436560 +1 -2.14135366 +1 1.01376613 +1
O -1.51382737 +1 -2.97849164 +1 -1.29725862 +1
O 2.78846486 +1 1.66150813 +1 2.80178363 +1
O 0.68036518 +1 3.52169425 +1 -2.24624523 +1
O -3.93318068 +1 -0.81610212 +1 -1.60489767 +1
O 1.10599950 +1 -4.12798286 +1 1.38209390 +1
O -3.79448882 +1 1.45570564 +1 2.79625198 +1
O -1.41493840 +1 -0.01454095 +1 2.15070751 +1
O 2.72455301 +1 -0.96396546 +1 -1.47333712 +1
O -2.27425851 +1 2.70415639 +1 1.31192924 +1
O 2.54478766 +1 1.25501815 +1 -2.66838177 +1
O 0.47156493 +1 3.47945869 +1 2.60951151 +1
O 0.89372455 +1 -4.43027082 +1 -1.25438893 +1
O -3.83293120 +1 -0.96311058 +1 1.11535888 +1
O -3.76746429 +1 2.25992069 +1 -3.08858349 +1
O -1.58768925 +1 0.40442220 +1 -2.52457892 +1
O -2.22153015 +1 2.71504709 +1 -1.03031924 +1
O 3.20049138 +1 -0.65741908 +1 1.71930941 +1
Tv -4.48915586 +1 3.75780969 +1 -5.14500842 +1
Tv -4.33432538 +1 3.53210649 +1 5.42754882 +1
Tv -4.31693949 +1 -6.53094691 +1 0.10854491 +1