SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:07:47 2021
No. of days remaining = 364
Empirical Formula: Ca24 Cl48 = 72 atoms
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hydrophilite(CaCl2)
H=-190.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4398.09706 KCAL/MOL = -18401.63809 KJ/MOL
H.o.F. per unit cell = -183.25404 KCAL, for 24 unit cells, unit cell = Ca1 Cl2
TOTAL ENERGY = -13480.90949 EV
ELECTRONIC ENERGY = -32182176.79148 EV
CORE-CORE REPULSION = 32168695.88199 EV
VOLUME OF UNIT CELL = 125.667 CUBIC ANGSTROMS
DENSITY = 2.933 GRAMS/CC
A = 4.462 ANGSTROMS
B = 4.455 ANGSTROMS
C = 6.322 ANGSTROMS
ALPHA = 90.067 DEGREES
BETA = 90.030 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 1508.00784 ANGSTROMS**3 = 908.143 CM**3/MOLE
GRADIENT NORM = 2.86697 = 0.33788 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.583131 EV
HOMO LUMO ENERGIES (EV) = -9.583 -5.263
MOLECULAR WEIGHT = 2663.6640
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.07 GPa
Tv( 74) Pressure: 0.01 GPa
Tv( 75) Pressure: -0.02 GPa
SCF CALCULATIONS = 6
WALL-CLOCK TIME = 6 MINUTES AND 28.055 SECONDS
COMPUTATION TIME = 6 MINUTES AND 25.589 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hydrophilite(CaCl2)
H=-190.1 hr=crc
Ca 0.09951275 +1 0.35946039 +1 0.08018349 +1
Cl -1.46173860 +1 0.30000417 +1 2.31754004 +1
Cl 1.67991041 +1 0.47588517 +1 2.30354957 +1
Cl 1.81190960 +1 -1.77490699 +1 0.10545905 +1
Cl -1.35577496 +1 -1.95379900 +1 0.12041316 +1
Ca -2.91686319 +1 -2.01989026 +1 2.35988405 +1
Ca 0.07642173 +1 0.29348505 +1 -4.38103422 +1
Cl -1.48082067 +1 0.23311190 +1 -2.14140150 +1
Cl 1.65943163 +1 0.41092398 +1 -2.15782711 +1
Cl 1.79116964 +1 -1.84058108 +1 -4.35427757 +1
Cl -1.37553465 +1 -2.02175126 +1 -4.34193507 +1
Ca -2.93494295 +1 -2.08582465 +1 -2.10187346 +1
Ca 0.05616963 +1 0.22999229 +1 -8.84182457 +1
Cl -1.50384396 +1 0.17078711 +1 -6.60387088 +1
Cl 1.63721328 +1 0.34580142 +1 -6.61918634 +1
Cl 1.76927057 +1 -1.90448459 +1 -8.81535948 +1
Cl -1.39829221 +1 -2.08478610 +1 -8.80084326 +1
Ca -2.95749385 +1 -2.14849498 +1 -6.56147088 +1
Ca -0.16796671 +1 4.80417482 +1 0.01454304 +1
Cl -1.72952573 +1 4.74559574 +1 2.25382022 +1
Cl 1.41251981 +1 4.92075394 +1 2.23866141 +1
Cl 1.55048036 +1 2.67325284 +1 0.04244018 +1
Cl -1.61803024 +1 2.48837173 +1 0.05572449 +1
Ca -3.17910866 +1 2.42558320 +1 2.29440981 +1
Ca -0.18807958 +1 4.73650461 +1 -4.44544000 +1
Cl -1.74900272 +1 4.67782342 +1 -2.20688148 +1
Cl 1.39320659 +1 4.85446257 +1 -2.22240491 +1
Cl 1.52720050 +1 2.60559600 +1 -4.41888924 +1
Cl -1.64259698 +1 2.42171490 +1 -4.40483376 +1
Ca -3.19924100 +1 2.35925741 +1 -2.16533232 +1
Ca -0.20903266 +1 4.67401407 +1 -8.90565985 +1
Cl -1.77220584 +1 4.61306231 +1 -6.66772895 +1
Cl 1.37153121 +1 4.79053333 +1 -6.68268289 +1
Cl 1.50903828 +1 2.54345120 +1 -8.88062036 +1
Cl -1.66205285 +1 2.35868651 +1 -8.86653767 +1
Ca -3.22358829 +1 2.29602683 +1 -6.62641535 +1
Ca 6.41237601 +1 0.70713065 +1 0.05120326 +1
Cl 4.85097403 +1 0.65030488 +1 2.28988604 +1
Cl 7.99343526 +1 0.83462029 +1 2.27399585 +1
Cl 8.12614472 +1 -1.42254668 +1 0.07551389 +1
Cl 4.95572221 +1 -1.60704897 +1 0.09086495 +1
Ca 3.39359951 +1 -1.66012979 +1 2.32865225 +1
Ca 6.38907862 +1 0.64279985 +1 -4.40780556 +1
Cl 4.83118553 +1 0.58737822 +1 -2.16892630 +1
Cl 7.97373238 +1 0.77098944 +1 -2.18653858 +1
Cl 8.10561628 +1 -1.48611331 +1 -4.38412159 +1
Cl 4.93508724 +1 -1.67058143 +1 -4.36931359 +1
Ca 3.37415827 +1 -1.72425351 +1 -2.13249977 +1
Ca 6.36886479 +1 0.57411518 +1 -8.87000065 +1
Cl 4.80893546 +1 0.52166811 +1 -6.63193073 +1
Cl 7.94998305 +1 0.70632356 +1 -6.64582845 +1
Cl 8.08262042 +1 -1.55305427 +1 -8.84389222 +1
Cl 4.91087724 +1 -1.73971048 +1 -8.82985982 +1
Ca 3.35204263 +1 -1.78877974 +1 -6.59195723 +1
Ca 6.14528908 +1 5.15346958 +1 -0.01279990 +1
Cl 4.58220976 +1 5.09650684 +1 2.22523167 +1
Cl 7.72461953 +1 5.28138459 +1 2.21171420 +1
Cl 7.86424537 +1 3.02436888 +1 0.01226349 +1
Cl 4.69455279 +1 2.83555334 +1 0.02786716 +1
Ca 3.13271347 +1 2.78556419 +1 2.26478929 +1
Ca 6.12244482 +1 5.08873150 +1 -4.47246980 +1
Cl 4.56141622 +1 5.03236065 +1 -2.23432413 +1
Cl 7.70376448 +1 5.21585631 +1 -2.25027973 +1
Cl 7.83968438 +1 2.96075175 +1 -4.44826298 +1
Cl 4.66931697 +1 2.76993308 +1 -4.43348267 +1
Ca 3.11117835 +1 2.71986356 +1 -2.19575259 +1
Ca 6.10157743 +1 5.02088765 +1 -8.93291802 +1
Cl 4.53889662 +1 4.96634594 +1 -6.69384068 +1
Cl 7.68090331 +1 5.15131198 +1 -6.71222981 +1
Cl 7.82018500 +1 2.89100351 +1 -8.91117152 +1
Cl 4.65144915 +1 2.70432067 +1 -8.89376941 +1
Ca 3.08924484 +1 2.65478829 +1 -6.65586434 +1
Tv -0.06124868 +1 -0.19633067 +1 -13.38386659 +1
Tv -0.52480468 +1 8.89347643 +1 -0.12810531 +1
Tv 12.62325658 +1 0.72910399 +1 -0.06177693 +1