SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 12:45:07 2021
No. of days remaining = 364
Empirical Formula: O32 Co32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt oxide (CoO) (ICSD 9865)
h=-56.8 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2166.21090 KCAL/MOL = -9063.42643 KJ/MOL
H.o.F. per unit cell = -67.69409 KCAL, for 32 unit cells, unit cell = O1 Co1
TOTAL ENERGY = -22374.63705 EV
ELECTRONIC ENERGY = -159225883.12749 EV
CORE-CORE REPULSION = 159203508.49044 EV
VOLUME OF UNIT CELL = 62.092 CUBIC ANGSTROMS
DENSITY = 8.016 GRAMS/CC
A = 4.116 ANGSTROMS
B = 4.039 ANGSTROMS
C = 4.107 ANGSTROMS
ALPHA = 102.350 DEGREES
BETA = 104.199 DEGREES
GAMMA = 102.212 DEGREES
VOLUME OF CLUSTER = 496.73412 ANGSTROMS**3 = 299.140 CM**3/MOLE
GRADIENT NORM = 4.97259 = 0.62157 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = 2.784031 EV
HOMO LUMO ENERGIES (EV) = -2.784 1.897
MOLECULAR WEIGHT = 2397.8432
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.09 GPa
Tv( 66) Pressure: -0.01 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 47
WALL-CLOCK TIME = 1 HOUR 39 MINUTES AND 32.430 SECONDS
COMPUTATION TIME = 1 HOUR 38 MINUTES AND 50.647 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt oxide (CoO) (ICSD 9865)
h=-56.8 hr=dean
Co 0.80988102 +1 0.30010393 +1 0.30668897 +1
Co 0.82553529 +1 2.10501892 +1 -2.32595799 +1
Co 2.58055124 +1 -0.51640395 +1 -2.27886984 +1
Co 2.56121417 +1 -2.32529676 +1 0.32455299 +1
O 3.93066319 +1 -1.39421370 +1 -1.04951211 +1
O 1.35268680 +1 -1.26669827 +1 -0.86592199 +1
O -0.45922507 +1 1.37635429 +1 -0.85211928 +1
O -0.45336996 +1 -0.41758588 +1 1.78339614 +1
Co 3.37566227 +1 1.90267724 +1 -2.52148628 +1
Co 3.40166409 +1 3.69492674 +1 -5.13302476 +1
Co 5.13912607 +1 1.01659006 +1 -5.08914136 +1
Co 5.12566145 +1 -0.77933242 +1 -2.49458347 +1
O 6.30684422 +1 -0.17453753 +1 -3.94316143 +1
O 3.85730019 +1 0.26538396 +1 -3.59908589 +1
O 2.11673712 +1 2.87214965 +1 -3.79409855 +1
O 2.12282191 +1 1.11570744 +1 -1.09881696 +1
Co 3.33553180 +1 -1.73018480 +1 2.71350825 +1
Co 3.36081080 +1 0.08169706 +1 0.10224544 +1
Co 5.11355408 +1 -2.54618678 +1 0.10729852 +1
Co 5.09380779 +1 -4.34881393 +1 2.73748994 +1
O 6.37775499 +1 -3.63772726 +1 1.23804373 +1
O 3.78405795 +1 -3.37454849 +1 1.51489437 +1
O 2.00128278 +1 -0.85236416 +1 1.48942064 +1
O 2.05534895 +1 -2.48304822 +1 4.06732539 +1
Co 5.88686732 +1 -0.20776655 +1 -0.15402823 +1
Co 5.90626288 +1 1.60450564 +1 -2.74874558 +1
Co 7.65803265 +1 -1.07262005 +1 -2.73153640 +1
Co 7.63949716 +1 -2.85991876 +1 -0.11656175 +1
O 8.90582473 +1 -2.05120669 +1 -1.47242196 +1
O 6.37794185 +1 -1.83617404 +1 -1.38930598 +1
O 4.73883375 +1 0.99752813 +1 -1.29389048 +1
O 4.55876315 +1 -0.95626249 +1 1.31437277 +1
Co -0.16590332 +1 3.56879075 +1 2.62287130 +1
Co -0.16250597 +1 5.33685874 +1 0.01809589 +1
Co 1.61584209 +1 2.71351799 +1 0.04235308 +1
Co 1.58287220 +1 0.91690787 +1 2.67307395 +1
O 2.79359718 +1 1.53345486 +1 1.27879161 +1
O 0.40986428 +1 1.93224851 +1 1.40469985 +1
O -1.44039285 +1 4.60496397 +1 1.51750631 +1
O -1.41638799 +1 2.80418446 +1 4.09869419 +1
Co 2.40656959 +1 5.12957150 +1 -0.19090703 +1
Co 2.42201513 +1 6.92820690 +1 -2.78975900 +1
Co 4.17588850 +1 4.29465561 +1 -2.78064442 +1
Co 4.14153480 +1 2.46182495 +1 -0.16313202 +1
O 5.50137999 +1 3.37917870 +1 -1.59856770 +1
O 2.86872538 +1 3.47180671 +1 -1.32201705 +1
O 1.17052158 +1 6.15487907 +1 -1.41322674 +1
O 1.15886336 +1 4.32747064 +1 1.18214529 +1
Co 2.34571367 +1 1.52400958 +1 5.04075875 +1
Co 2.37454129 +1 3.31080286 +1 2.41153653 +1
Co 4.11570310 +1 0.64974622 +1 2.46983983 +1
Co 4.11318018 +1 -1.12325090 +1 5.07841424 +1
O 5.39559748 +1 -0.37134439 +1 3.58442535 +1
O 2.77949867 +1 -0.08901868 +1 3.94047808 +1
O 1.16425213 +1 2.69507155 +1 3.80286838 +1
O 1.08145048 +1 0.72374420 +1 6.38547708 +1
Co 4.90171351 +1 3.00903847 +1 2.18842933 +1
Co 4.93160545 +1 4.83086754 +1 -0.42906216 +1
Co 6.66943168 +1 2.16709136 +1 -0.38765157 +1
Co 6.64558982 +1 0.37233953 +1 2.21605347 +1
O 7.90941082 +1 1.15816168 +1 0.87898902 +1
O 5.39681368 +1 1.43988511 +1 0.99046674 +1
O 3.54621793 +1 3.92011846 +1 0.98786216 +1
O 3.56900262 +1 2.26996961 +1 3.63995189 +1
Tv 5.11456653 +1 3.06848768 +1 -5.67267777 +1
Tv 5.03321005 +1 -4.12531157 +1 4.78600092 +1
Tv -1.95112958 +1 6.47259989 +1 4.66559070 +1