SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:38:02 2021
No. of days remaining = 363
Empirical Formula: O48 Mn24 = 72 atoms
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(iv) dioxide (MnO2) (ICSD 393)
h=-124.3 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3764.79656 KCAL/MOL = -15751.90883 KJ/MOL
H.o.F. per unit cell = -156.86652 KCAL, for 24 unit cells, unit cell = O2 Mn1
TOTAL ENERGY = -19803.65836 EV
ELECTRONIC ENERGY = -118978294.44360 EV
CORE-CORE REPULSION = 118958490.78524 EV
VOLUME OF UNIT CELL = 46.171 CUBIC ANGSTROMS
DENSITY = 6.253 GRAMS/CC
A = 3.164 ANGSTROMS
B = 4.570 ANGSTROMS
C = 3.193 ANGSTROMS
ALPHA = 90.158 DEGREES
BETA = 90.021 DEGREES
GAMMA = 90.072 DEGREES
VOLUME OF CLUSTER = 554.05379 ANGSTROMS**3 = 333.659 CM**3/MOLE
GRADIENT NORM = 4.80430 = 0.56619 PER ATOM
NO. OF FILLED LEVELS = 228
IONIZATION POTENTIAL = 2.275757 EV
HOMO LUMO ENERGIES (EV) = -2.276 1.691
MOLECULAR WEIGHT = 2086.4832
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.09 GPa
Tv( 74) Pressure: -0.15 GPa
Tv( 75) Pressure: -0.12 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 22 MINUTES AND 45.449 SECONDS
COMPUTATION TIME = 22 MINUTES AND 37.966 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(iv) dioxide (MnO2) (ICSD 393)
h=-124.3 hr=dean
Mn 0.38362470 +1 0.49054862 +1 -0.61961606 +1
Mn 3.43900015 +1 0.30448774 +1 -0.25651991 +1
O 1.76582041 +1 1.07979442 +1 0.42471428 +1
O 0.77080665 +1 -1.12816140 +1 0.37898096 +1
O 0.28004767 +1 -1.20009574 +1 -1.67069150 +1
O -1.35635187 +1 -0.34908467 +1 -0.36615273 +1
Mn 1.76111855 +1 -2.35412000 +1 -0.77213745 +1
Mn 4.95814069 +1 -2.54728884 +1 -0.31289628 +1
O 3.36182185 +1 -1.39344317 +1 -0.91990505 +1
O 2.01452752 +1 -4.05950895 +1 0.65898217 +1
O 1.75497816 +1 -4.05119859 +1 -1.70318203 +1
O 0.01666441 +1 -3.23266286 +1 -0.49814338 +1
Mn 3.14333090 +1 -5.18523528 +1 -0.92208607 +1
Mn 6.27750186 +1 -5.43795267 +1 -0.45384341 +1
O 4.37542106 +1 -5.02909836 +1 0.23302192 +1
O 3.43485040 +1 -7.28945067 +1 0.68596304 +1
O 3.18580012 +1 -6.94139199 +1 -1.67492908 +1
O 1.49434756 +1 -6.03245851 +1 -0.61556438 +1
Mn 3.31185476 +1 1.78294133 +1 2.56060040 +1
Mn 6.43621757 +1 1.60261137 +1 3.09324212 +1
O 4.16540348 +1 2.91515277 +1 3.70455937 +1
O 4.66420660 +1 0.65102048 +1 3.41553333 +1
O 3.25880202 +1 0.03549291 +1 1.66231055 +1
O 1.57246408 +1 1.03240085 +1 2.88775757 +1
Mn 4.65491011 +1 -1.06655886 +1 2.48325743 +1
Mn 7.83893709 +1 -1.27226432 +1 3.01560403 +1
O 6.38395032 +1 -0.16725580 +1 2.25021275 +1
O 5.04503524 +1 -2.69529246 +1 3.45664353 +1
O 4.56171017 +1 -2.79883158 +1 1.47833289 +1
O 2.91126534 +1 -1.86600424 +1 2.78500307 +1
Mn 6.10057008 +1 -3.85766665 +1 2.37963287 +1
Mn 9.19513099 +1 -4.04267104 +1 2.91938371 +1
O 7.37679900 +1 -3.37302560 +1 3.50600103 +1
O 5.90328939 +1 -5.22332824 +1 3.93846775 +1
O 6.07102092 +1 -5.55831468 +1 1.60514789 +1
O 4.27438646 +1 -4.67496768 +1 2.64436393 +1
Mn 2.29068883 +1 1.57319073 +1 -2.91304227 +1
Mn 5.50812927 +1 1.35844043 +1 -2.34752787 +1
O 3.65731870 +1 1.63782149 +1 -1.63460026 +1
O 2.00982978 +1 0.15756323 +1 -1.62518930 +1
O 2.45038773 +1 -0.21197970 +1 -3.78066786 +1
O 0.65921784 +1 0.77522139 +1 -3.94202475 +1
Mn 3.78119296 +1 -1.25706796 +1 -3.02985496 +1
Mn 6.97552110 +1 -1.44867752 +1 -2.47210818 +1
O 4.96750331 +1 -0.61563773 +1 -2.03196488 +1
O 4.04015566 +1 -3.34675315 +1 -1.45440445 +1
O 3.76340662 +1 -2.97100956 +1 -3.78212607 +1
O 2.03109046 +1 -2.12841643 +1 -2.73147444 +1
Mn 5.21210908 +1 -4.06291262 +1 -3.14756579 +1
Mn 8.40723943 +1 -4.26836481 +1 -2.57468257 +1
O 6.34790035 +1 -3.90893972 +1 -1.88758951 +1
O 5.31390838 +1 -6.29023320 +1 -1.78575984 +1
O 5.15084293 +1 -5.76631930 +1 -4.02213604 +1
O 3.52335688 +1 -5.00717848 +1 -2.80259418 +1
Mn 5.24780845 +1 2.94674843 +1 0.39436209 +1
Mn 8.48285072 +1 2.68531339 +1 0.86656483 +1
O 6.97667737 +1 3.63239111 +1 0.23506623 +1
O 5.18239539 +1 1.67469207 +1 1.74747900 +1
O 5.33016039 +1 1.21588698 +1 -0.35571087 +1
O 3.50061016 +1 2.10613151 +1 0.66327364 +1
Mn 6.63287611 +1 0.06686207 +1 0.32536761 +1
Mn 9.80241217 +1 -0.19120554 +1 0.76051012 +1
O 8.30379343 +1 0.96455673 +1 0.12477814 +1
O 6.86420107 +1 -2.16192188 +1 1.70769230 +1
O 6.64765963 +1 -1.70046313 +1 -0.61779739 +1
O 4.90858912 +1 -0.79191510 +1 0.57984955 +1
Mn 8.06168834 +1 -2.80428076 +1 0.23753378 +1
Mn 11.25230130 +1 -3.01227696 +1 0.64424735 +1
O 9.09538373 +1 -1.96410985 +1 1.37879897 +1
O 8.40391790 +1 -4.43426525 +1 1.33670384 +1
O 8.07834160 +1 -4.50916671 +1 -0.73899434 +1
O 6.33553387 +1 -3.68739454 +1 0.42756032 +1
Tv 4.17939008 +1 -8.51823552 +1 -0.30140931 +1
Tv 5.77643236 +1 2.61391132 +1 6.58409959 +1
Tv 4.05687519 +1 2.15006030 +1 -4.43729804 +1