SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 10:28:20 2021
No. of days remaining = 363
Empirical Formula: Mg32 S32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
MgS_Niningerite
h=-82.7 hr=crc
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2713.53620 KCAL/MOL = -11353.43544 KJ/MOL
H.o.F. per unit cell = -84.79801 KCAL, for 32 unit cells, unit cell = Mg1 S1
TOTAL ENERGY = -6541.85731 EV
ELECTRONIC ENERGY = -22337674.37073 EV
CORE-CORE REPULSION = 22331132.51342 EV
VOLUME OF UNIT CELL = 154.536 CUBIC ANGSTROMS
DENSITY = 2.423 GRAMS/CC
A = 5.013 ANGSTROMS
B = 6.216 ANGSTROMS
C = 5.028 ANGSTROMS
ALPHA = 85.210 DEGREES
BETA = 96.003 DEGREES
GAMMA = 85.077 DEGREES
VOLUME OF CLUSTER = 1236.28782 ANGSTROMS**3 = 744.509 CM**3/MOLE
GRADIENT NORM = 3.92566 = 0.49071 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.227602 EV
HOMO LUMO ENERGIES (EV) = -8.228 -1.550
MOLECULAR WEIGHT = 1803.6800
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.02 GPa
Tv( 66) Pressure: -0.02 GPa
Tv( 67) Pressure: -0.04 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 1 MINUTE AND 25.047 SECONDS
COMPUTATION TIME = 1 MINUTE AND 24.686 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
MgS_Niningerite
h=-82.7 hr=crc
Mg -0.58230537 +1 -0.96010121 +1 -0.64157247 +1
Mg -0.93715528 +1 -3.87928691 +1 -2.97445824 +1
Mg -3.26202363 +1 -0.94647162 +1 -3.29476450 +1
Mg -1.93392527 +1 -4.17245492 +1 0.68493251 +1
S -3.10012482 +1 -3.23800208 +1 -3.46775307 +1
S -2.75736590 +1 -0.33358865 +1 -1.12000745 +1
S -0.41633140 +1 -3.25299353 +1 -0.81186356 +1
S 0.92186880 +1 0.02763384 +1 -2.13150053 +1
Mg 0.38363490 +1 -0.65937770 +1 -4.27831621 +1
Mg 0.03681502 +1 -3.53017988 +1 -6.63587086 +1
Mg -2.25039743 +1 -0.64053319 +1 -6.95233857 +1
Mg -3.59209888 +1 -3.86347593 +1 -5.63513675 +1
S -2.11189993 +1 -2.91842994 +1 -7.14213304 +1
S -1.76577301 +1 0.04359985 +1 -4.79098498 +1
S 0.57607538 +1 -2.92602607 +1 -4.48202790 +1
S -0.70078335 +1 0.24170943 +1 -8.45096339 +1
Mg 0.94782772 +1 5.27762473 +1 0.49047835 +1
Mg 0.69763669 +1 2.31158110 +1 -1.87691861 +1
Mg -1.74370266 +1 5.26670245 +1 -2.17993605 +1
Mg -2.90308181 +1 1.95520695 +1 -0.97968499 +1
S -1.43636786 +1 2.98606959 +1 -2.43437221 +1
S -1.21207046 +1 5.95007301 +1 -0.04401246 +1
S 1.30193849 +1 2.98749620 +1 0.28416769 +1
S -0.26472279 +1 6.24065537 +1 -3.65991090 +1
Mg -0.90071216 +1 5.59972503 +1 -5.76472172 +1
Mg -0.78974913 +1 2.52292987 +1 -8.27766916 +1
Mg -3.09832849 +1 5.45664119 +1 -8.54543195 +1
Mg -2.01582308 +1 2.32594233 +1 -4.56274448 +1
S -2.93162935 +1 3.15962748 +1 -8.80866637 +1
S -3.00667416 +1 6.24558191 +1 -6.39029774 +1
S -0.46544501 +1 3.31311583 +1 -6.10522437 +1
S 0.60280264 +1 6.57178917 +1 -7.31888196 +1
Mg 5.78400144 +1 -0.74899670 +1 0.88783192 +1
Mg 5.43279285 +1 -3.66129883 +1 -1.43566266 +1
Mg 3.08751107 +1 -0.66751892 +1 -1.66067595 +1
Mg 1.75184130 +1 -3.89261373 +1 -0.34381845 +1
S 3.26293911 +1 -2.94743029 +1 -1.81807752 +1
S 3.59090572 +1 -0.00279260 +1 0.54385429 +1
S 5.86719199 +1 -3.11244847 +1 0.78755142 +1
S 4.57916070 +1 0.22173781 +1 -3.21441286 +1
Mg 4.09706495 +1 -0.38559902 +1 -5.36503657 +1
Mg 3.75049299 +1 -3.13424265 +1 -7.67080572 +1
Mg 1.45323964 +1 -0.37900391 +1 -7.99253755 +1
Mg 2.73106003 +1 -3.54971330 +1 -3.96468070 +1
S 1.61156927 +1 -2.71281588 +1 -8.14489123 +1
S 1.93455542 +1 0.36212685 +1 -5.83166375 +1
S 4.23706647 +1 -2.71650226 +1 -5.53522192 +1
S 5.56925127 +1 0.52929900 +1 -6.91501184 +1
Mg 4.65110482 +1 5.42444382 +1 -0.86833872 +1
Mg 4.40596207 +1 2.50220103 +1 -3.13470382 +1
Mg 1.84256933 +1 5.58578063 +1 -3.04429291 +1
Mg 3.44032414 +1 2.23060802 +1 0.43915618 +1
S 2.23125734 +1 3.30033341 +1 -3.44123143 +1
S 2.49813031 +1 6.21699242 +1 -0.94254014 +1
S 4.95864309 +1 3.12819635 +1 -0.99794041 +1
S 6.14386807 +1 6.45961790 +1 -2.17681660 +1
Mg 5.58832960 +1 5.80506753 +1 -4.33477666 +1
Mg 5.68146007 +1 2.76036490 +1 -6.76708160 +1
Mg 2.46193589 +1 5.92022230 +1 -6.40872850 +1
Mg 1.45433255 +1 2.49654088 +1 -5.35314217 +1
S 3.71574699 +1 4.46314079 +1 -7.62953583 +1
S 3.39723435 +1 6.55251423 +1 -4.55180709 +1
S 5.84662846 +1 3.51259175 +1 -4.63683330 +1
S 4.60582965 +1 6.10982233 +1 -8.53614774 +1
Tv -0.56545292 +1 0.52590461 +1 -9.99578752 +1
Tv 0.43924167 +1 12.41570643 +1 -0.44154995 +1
Tv 10.02929161 +1 0.50410781 +1 0.51395290 +1