SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:28:01 2021
No. of days remaining = 363
Empirical Formula: Mn58 = 58 atoms
MERS=(1,1,1) RELSCF=100 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese (Mn) (ICSD 44932) complex
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 905.43846 KCAL/MOL = 3788.35450 KJ/MOL
H.o.F. per unit cell = 15.61101 KCAL, for 58 unit cells, unit cell = Mn1
TOTAL ENERGY = -13382.60239 EV
ELECTRONIC ENERGY = -37810842.09397 EV
CORE-CORE REPULSION = 37797459.49158 EV
VOLUME OF UNIT CELL = 1468.124 CUBIC ANGSTROMS
DENSITY = 3.604 GRAMS/CC
A = 11.377 ANGSTROMS
B = 11.320 ANGSTROMS
C = 11.400 ANGSTROMS
ALPHA = 89.981 DEGREES
BETA = 90.055 DEGREES
GAMMA = 90.063 DEGREES
GRADIENT NORM = 4.29470 = 0.56392 PER ATOM
NO. OF FILLED LEVELS = 203
IONIZATION POTENTIAL = 8.837205 EV
HOMO LUMO ENERGIES (EV) = -8.837 -5.853
MOLECULAR WEIGHT = 3186.4040
Pressure required to constrain translation vectors
Tv( 59) Pressure: 0.03 GPa
Tv( 60) Pressure: 0.10 GPa
Tv( 61) Pressure: 0.03 GPa
SCF CALCULATIONS = 57
WALL-CLOCK TIME = 1 HOUR 25 MINUTES AND 46.424 SECONDS
COMPUTATION TIME = 1 HOUR 25 MINUTES AND 11.354 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) RELSCF=100 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese (Mn) (ICSD 44932) complex
h=0 hr=element
Mn -0.31198446 +1 0.43585677 +1 -0.11635771 +1
Mn -10.13856363 +1 0.53317514 +1 -0.01795342 +1
Mn -11.20725593 +1 3.68178548 +1 0.03983165 +1
Mn -11.22125482 +1 -1.02938462 +1 2.71161942 +1
Mn -11.33312586 +1 -1.06237602 +1 -2.69371881 +1
Mn -6.81085301 +1 0.45544977 +1 -0.00149056 +1
Mn -1.37938254 +1 3.58224934 +1 -0.07840585 +1
Mn -1.38075987 +1 -1.12675281 +1 2.60217644 +1
Mn -1.49196707 +1 -1.16457046 +1 -2.77864758 +1
Mn 3.01000706 +1 0.38887788 +1 -0.09069546 +1
Mn 4.06368946 +1 -3.50357955 +1 -0.09221564 +1
Mn -0.02078371 +1 0.92882952 +1 -5.90123852 +1
Mn 0.10027486 +1 0.87706046 +1 5.74220963 +1
Mn 7.59714265 +1 -6.08686813 +1 -0.13153501 +1
Mn -0.06957284 +1 -4.90364810 +1 -2.55606625 +1
Mn 4.07155318 +1 2.29988656 +1 -3.46617230 +1
Mn 0.13885731 +1 5.23390922 +1 3.25879583 +1
Mn -5.37746513 +1 -0.99962662 +1 2.46774949 +1
Mn 0.00367688 +1 -4.88484347 +1 2.43814842 +1
Mn 0.07898060 +1 5.21162972 +1 -3.42098225 +1
Mn 4.18449525 +1 2.29518025 +1 3.21321747 +1
Mn 1.11297382 +1 -5.70674220 +1 5.47079309 +1
Mn -5.77603283 +1 -3.39880093 +1 -0.01726387 +1
Mn -3.26068958 +1 -3.70074571 +1 2.17394986 +1
Mn 3.27402314 +1 -8.46598455 +1 5.73399386 +1
Mn -2.23285044 +1 -5.97031798 +1 -0.01284930 +1
Mn 3.36662846 +1 -0.30384178 +1 5.42348154 +1
Mn 0.82769995 +1 -2.31791189 +1 4.61453659 +1
Mn 3.28583485 +1 -4.09914881 +1 3.24248452 +1
Mn 4.44796765 +1 -1.06293730 +1 2.37361951 +1
Mn 3.22534875 +1 -0.26809491 +1 -5.64993322 +1
Mn 3.22259121 +1 -4.11912178 +1 -3.43088220 +1
Mn 7.32925219 +1 -7.04893212 +1 3.22785514 +1
Mn 4.35535079 +1 -1.06226314 +1 -2.61317085 +1
Mn -0.98064984 +1 -3.13263024 +1 -0.06515690 +1
Mn 1.58677002 +1 3.04566350 +1 -1.60910408 +1
Mn 1.63065894 +1 3.08028571 +1 1.44556375 +1
Mn -3.44679904 +1 -1.34810987 +1 -0.06193029 +1
Mn 1.56644080 +1 -2.25570807 +1 1.45617891 +1
Mn -0.97262890 +1 2.19036646 +1 -3.12497759 +1
Mn 1.61492125 +1 0.39836622 +1 2.97043709 +1
Mn -3.45986693 +1 1.33306642 +1 -1.58186763 +1
Mn 1.52664461 +1 -2.27109156 +1 -1.61785399 +1
Mn 1.50152172 +1 0.37191112 +1 -3.13898427 +1
Mn -0.88279927 +1 2.20178127 +1 2.97917306 +1
Mn -3.40164296 +1 1.33153926 +1 1.49492995 +1
Mn 8.82427798 +1 -3.23946434 +1 -0.16284057 +1
Mn 4.72113006 +1 -6.28262211 +1 -1.60668107 +1
Mn 4.79839707 +1 -6.26360166 +1 1.44917859 +1
Mn 6.37478371 +1 -1.42400161 +1 -0.14800208 +1
Mn 11.38898825 +1 -2.38065195 +1 1.34552052 +1
Mn 2.17587938 +1 -7.14568195 +1 -3.12077536 +1
Mn -1.81714594 +1 -4.23868661 +1 -5.03233221 +1
Mn 6.36644994 +1 1.25404086 +1 -1.66478981 +1
Mn 11.33568280 +1 -2.38277341 +1 -1.72605792 +1
Mn -1.72655766 +1 -4.25510786 +1 4.94031045 +1
Mn 2.28951548 +1 -7.13336452 +1 2.99375008 +1
Mn 6.46900167 +1 1.24890972 +1 1.41127340 +1
Tv 6.59425791 +1 -4.72495554 +1 7.97643506 +1
Tv 6.38424077 +1 -4.70034225 +1 -8.08012859 +1
Tv 6.69395616 +1 9.22712927 +1 -0.08375825 +1