SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 10:43:59 2021
No. of days remaining = 364
Empirical Formula: Mg27 Cl54 = 81 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chloromagnesite (MgCl2)
h=-153.3 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4627.22528 KCAL/MOL = -19360.31059 KJ/MOL
H.o.F. per unit cell = -171.37871 KCAL, for 27 unit cells, unit cell = Mg1 Cl2
TOTAL ENERGY = -15228.86031 EV
ELECTRONIC ENERGY = -49606745.03166 EV
CORE-CORE REPULSION = 49591516.17135 EV
VOLUME OF UNIT CELL = 157.333 CUBIC ANGSTROMS
DENSITY = 3.015 GRAMS/CC
A = 13.971 ANGSTROMS
B = 3.603 ANGSTROMS
C = 3.600 ANGSTROMS
ALPHA = 119.722 DEGREES
BETA = 90.163 DEGREES
GAMMA = 89.841 DEGREES
VOLUME OF CLUSTER = 1415.99405 ANGSTROMS**3 = 852.731 CM**3/MOLE
GRADIENT NORM = 17.94191 = 1.99355 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 9.363608 EV
HOMO LUMO ENERGIES (EV) = -9.364 -5.512
MOLECULAR WEIGHT = 2570.6970
Pressure required to constrain translation vectors
Tv( 82) Pressure: 0.98 GPa
Tv( 83) Pressure: 0.31 GPa
Tv( 84) Pressure: 0.34 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 33 MINUTES AND 11.934 SECONDS
COMPUTATION TIME = 32 MINUTES AND 56.265 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chloromagnesite (MgCl2)
h=-153.3 hr=crc05
Mg 0.00725814 +1 -0.00330461 +1 0.04805866 +1
Mg -1.80100597 +1 1.02711852 +1 4.70305173 +1
Mg 1.78324398 +1 -1.03516617 +1 -4.61218594 +1
Cl 0.00532949 +1 -0.01430766 +1 3.49039787 +1
Cl -1.81397610 +1 1.05205045 +1 -5.83972206 +1
Cl 1.80629951 +1 -1.02863740 +1 -1.17614274 +1
Cl -0.02451677 +1 -0.00438010 +1 -3.39549783 +1
Cl -1.78552283 +1 1.03950054 +1 1.27228241 +1
Cl 1.79400640 +1 -1.04938467 +1 5.93797927 +1
Mg -1.79595740 +1 3.11833555 +1 0.04602085 +1
Mg -3.60229038 +1 4.14861025 +1 4.72015442 +1
Mg -0.01759231 +1 2.08832672 +1 -4.59773405 +1
Cl -1.80387523 +1 3.11444098 +1 3.49045454 +1
Cl -3.61929394 +1 4.16777095 +1 -5.82580669 +1
Cl 0.00626451 +1 2.08324520 +1 -1.16772688 +1
Cl -1.82493426 +1 3.11998752 +1 -3.38043115 +1
Cl -3.59066682 +1 4.16729164 +1 1.26392658 +1
Cl -0.00889291 +1 2.08052939 +1 5.93583889 +1
Mg -3.59174275 +1 6.24102365 +1 0.02276844 +1
Mg -5.39285319 +1 7.26568470 +1 4.70466191 +1
Mg -1.81597106 +1 5.20956403 +1 -4.59622499 +1
Cl -3.58558952 +1 6.22757472 +1 3.49163369 +1
Cl -5.40216031 +1 7.27410421 +1 -5.83608169 +1
Cl -1.78790660 +1 5.19724112 +1 -1.17774858 +1
Cl -3.61621373 +1 6.25063020 +1 -3.37811263 +1
Cl -5.38063683 +1 7.27392538 +1 1.26614036 +1
Cl -1.80211956 +1 5.19128667 +1 5.94494421 +1
Mg 3.60244213 +1 0.01433244 +1 0.06196452 +1
Mg 1.79486508 +1 1.04020322 +1 4.72860132 +1
Mg 5.38371503 +1 -1.01532111 +1 -4.59777013 +1
Cl 3.57858602 +1 -0.00767291 +1 3.48913715 +1
Cl 1.78113008 +1 1.05417610 +1 -5.82697834 +1
Cl 5.41093524 +1 -1.00731649 +1 -1.16370648 +1
Cl 3.57665389 +1 0.02165826 +1 -3.38472639 +1
Cl 1.79791761 +1 1.04813207 +1 1.27871733 +1
Cl 5.39844130 +1 -1.01601274 +1 5.92002763 +1
Mg 1.79805835 +1 3.13644901 +1 0.06972875 +1
Mg -0.00621267 +1 4.16309453 +1 4.71290519 +1
Mg 3.57829724 +1 2.10505468 +1 -4.60924583 +1
Cl 1.78836303 +1 3.11935602 +1 3.49185109 +1
Cl -0.01253199 +1 4.17743696 +1 -5.81211020 +1
Cl 3.60316204 +1 2.10572672 +1 -1.14988272 +1
Cl 1.78264309 +1 3.13803288 +1 -3.37586308 +1
Cl -0.00356582 +1 4.18202054 +1 1.27566466 +1
Cl 3.60427941 +1 2.09682776 +1 5.92794741 +1
Mg 0.01032755 +1 6.25747081 +1 0.03801859 +1
Mg -1.79809303 +1 7.27970889 +1 4.72905355 +1
Mg 1.78328933 +1 5.22706763 +1 -4.58646402 +1
Cl -0.00754851 +1 6.24749577 +1 3.49213860 +1
Cl -1.80406360 +1 7.29466222 +1 -5.81925646 +1
Cl 1.81940373 +1 5.21576516 +1 -1.16515042 +1
Cl -0.01814786 +1 6.26952659 +1 -3.37161631 +1
Cl -1.79472431 +1 7.28592672 +1 1.26200691 +1
Cl 1.79352462 +1 5.21269364 +1 5.93098356 +1
Mg 7.20202726 +1 0.03485199 +1 0.07842860 +1
Mg 5.39134495 +1 1.05715727 +1 4.67259961 +1
Mg 8.98268845 +1 -0.99996730 +1 -4.64157989 +1
Cl 7.20994383 +1 0.01627371 +1 3.47817574 +1
Cl 5.37966871 +1 1.06203488 +1 -5.82107161 +1
Cl 8.99731115 +1 -0.99912587 +1 -1.16091508 +1
Cl 7.19533093 +1 0.03356054 +1 -3.39403177 +1
Cl 5.39115501 +1 1.06446881 +1 1.29518853 +1
Cl 8.99138479 +1 -1.01480681 +1 5.92486789 +1
Mg 5.39556267 +1 3.15458560 +1 0.08265752 +1
Mg 3.58908611 +1 4.17736310 +1 4.70287146 +1
Mg 7.17777865 +1 2.12166372 +1 -4.60834521 +1
Cl 5.40293002 +1 3.15913226 +1 3.48365197 +1
Cl 3.58159788 +1 4.19792040 +1 -5.81451601 +1
Cl 7.18639043 +1 2.11310391 +1 -1.15521214 +1
Cl 5.37522242 +1 3.14838350 +1 -3.38054731 +1
Cl 3.58975732 +1 4.19918037 +1 1.28832751 +1
Cl 7.17994735 +1 2.09966091 +1 5.92212996 +1
Mg 3.60955584 +1 6.27843015 +1 0.05691046 +1
Mg 1.79872028 +1 7.29650334 +1 4.70430888 +1
Mg 5.38075009 +1 5.24158869 +1 -4.58764820 +1
Cl 3.60704452 +1 6.26827148 +1 3.48866307 +1
Cl 1.77899038 +1 7.30217749 +1 -5.82534335 +1
Cl 5.39740317 +1 5.22455437 +1 -1.17021778 +1
Cl 3.58339005 +1 6.29772612 +1 -3.38310746 +1
Cl 1.79972812 +1 7.30169933 +1 1.27707452 +1
Cl 5.38385709 +1 5.22579524 +1 5.93002781 +1
Tv -0.03141031 +1 0.03057165 +1 -13.97075185 +1
Tv -5.39482673 +1 9.36495333 +1 0.00264500 +1
Tv 10.79856069 +1 0.04192107 +1 0.00648353 +1