SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:00:37 2021
No. of days remaining = 364
Empirical Formula: Cd32 S32 = 64 atoms
MERS=(3,3,3) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hawleyite (CdS)
H=-38.7 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1269.92557 KCAL/MOL = -5313.36861 KJ/MOL
H.o.F. per unit cell = -39.68517 KCAL, for 32 unit cells, unit cell = Cd1 S1
TOTAL ENERGY = -6631.17919 EV
ELECTRONIC ENERGY = -14992560.67910 EV
CORE-CORE REPULSION = 14985929.49991 EV
VOLUME OF UNIT CELL = 61.046 CUBIC ANGSTROMS
DENSITY = 4.657 GRAMS/CC
A = 3.941 ANGSTROMS
B = 3.936 ANGSTROMS
C = 3.935 ANGSTROMS
ALPHA = 90.003 DEGREES
BETA = 90.008 DEGREES
GAMMA = 89.989 DEGREES
VOLUME OF CLUSTER = 1648.25536 ANGSTROMS**3 = 992.602 CM**3/MOLE
GRADIENT NORM = 3.75898 = 0.46987 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.136699 EV
HOMO LUMO ENERGIES (EV) = -9.137 -2.653
MOLECULAR WEIGHT = 4623.0400
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.09 GPa
Tv( 66) Pressure: -0.04 GPa
Tv( 67) Pressure: -0.04 GPa
SCF CALCULATIONS = 5
WALL-CLOCK TIME = 2 MINUTES AND 52.687 SECONDS
COMPUTATION TIME = 2 MINUTES AND 51.556 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hawleyite (CdS)
H=-38.7 hr=crc05
Cd 0.09040565 +1 -0.00223683 +1 0.00044115 +1
S 2.64864570 +1 -0.00292841 +1 -0.00255832 +1
Cd -3.32325680 +1 4.82493311 +1 -0.01118584 +1
S -0.76439534 +1 4.82303579 +1 -0.01270400 +1
Cd -3.31644751 +1 1.21249685 +1 2.08857151 +1
S -0.75848508 +1 1.21029352 +1 2.08382207 +1
Cd -6.73368576 +1 6.03859814 +1 2.07770086 +1
S -4.17609872 +1 6.03789171 +1 2.07310000 +1
Cd -3.31409041 +1 -2.39991489 +1 4.18575113 +1
S -0.75743621 +1 -2.40140143 +1 4.18335410 +1
Cd -6.72809268 +1 2.42436289 +1 4.17471987 +1
S -4.17124656 +1 2.42491585 +1 4.17189408 +1
Cd -6.72477183 +1 -1.18782219 +1 6.27302046 +1
S -4.16699031 +1 -1.18878392 +1 6.27048019 +1
Cd -10.13783569 +1 3.63781952 +1 6.25998176 +1
S -7.58130629 +1 3.63641840 +1 6.25977595 +1
Cd -3.31972015 +1 1.19806327 +1 -2.08712175 +1
S -0.76174391 +1 1.19793040 +1 -2.08971726 +1
Cd -6.73446634 +1 6.02169921 +1 -2.09952303 +1
S -4.17825068 +1 6.02493320 +1 -2.10070587 +1
Cd -3.31439340 +1 -2.41455232 +1 0.00956250 +1
S -0.75671584 +1 -2.41404634 +1 0.00835113 +1
Cd -6.73129710 +1 2.41345172 +1 0.00110822 +1
S -4.17176974 +1 2.41233487 +1 -0.00254013 +1
Cd -6.72543202 +1 -1.20057039 +1 2.09685702 +1
S -4.16747611 +1 -1.20148734 +1 2.09413992 +1
Cd -10.13995095 +1 3.62610957 +1 2.08698765 +1
S -7.58391990 +1 3.62617515 +1 2.08557423 +1
Cd -6.72141140 +1 -4.81217624 +1 4.19518724 +1
S -4.16470034 +1 -4.81216863 +1 4.19219173 +1
Cd -10.13784352 +1 0.01431675 +1 4.18498222 +1
S -7.57836099 +1 0.01247836 +1 4.18281486 +1
Cd -3.31804606 +1 -2.42686477 +1 -4.16435938 +1
S -0.76012923 +1 -2.42265413 +1 -4.16718753 +1
Cd -6.73348617 +1 2.40127203 +1 -4.17509980 +1
S -4.17579392 +1 2.39916788 +1 -4.17699570 +1
Cd -6.72994866 +1 -1.21209036 +1 -2.07844603 +1
S -4.17000724 +1 -1.21360634 +1 -2.07973924 +1
Cd -10.14337312 +1 3.60900010 +1 -2.08812604 +1
S -7.58698963 +1 3.61137557 +1 -2.09123687 +1
Cd -6.72439838 +1 -4.82542535 +1 0.01921132 +1
S -4.16555776 +1 -4.82613041 +1 0.01818641 +1
Cd -10.13929107 +1 0.00197839 +1 0.00961975 +1
S -7.58070895 +1 0.00093246 +1 0.00689863 +1
Cd -10.13322150 +1 -3.61268480 +1 2.10830784 +1
S -7.57514033 +1 -3.61365716 +1 2.10501724 +1
Cd -13.54654006 +1 1.21530784 +1 2.09637987 +1
S -10.99121399 +1 1.21416441 +1 2.09386379 +1
Cd -6.72928846 +1 -1.22477576 +1 -6.25127959 +1
S -4.17242342 +1 -1.22561543 +1 -6.25394744 +1
Cd -10.14355846 +1 3.60197237 +1 -6.26549980 +1
S -7.58752602 +1 3.60157979 +1 -6.26689390 +1
Cd -6.72447343 +1 -4.83694906 +1 -4.15587502 +1
S -4.16751407 +1 -4.83971975 +1 -4.15735843 +1
Cd -10.14282348 +1 -0.01107409 +1 -4.16594466 +1
S -7.58489098 +1 -0.01128575 +1 -4.16761206 +1
Cd -10.13748648 +1 -3.62384511 +1 -2.06748386 +1
S -7.57866070 +1 -3.62643741 +1 -2.07075521 +1
Cd -13.55368137 +1 1.20126708 +1 -2.07769316 +1
S -10.99580355 +1 1.19928633 +1 -2.08163679 +1
Cd -10.13178335 +1 -7.23690022 +1 0.03162379 +1
S -7.57594854 +1 -7.23750378 +1 0.02888639 +1
Cd -13.54689039 +1 -2.41115712 +1 0.02021768 +1
S -10.98955972 +1 -2.41146041 +1 0.01779025 +1
Tv -6.82914163 +1 9.64979117 +1 -0.02146909 +1
Tv -6.81031355 +1 -4.79818624 +1 8.36999627 +1
Tv -6.82047089 +1 -4.84733221 +1 -8.32909168 +1