SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:51:55 2021
No. of days remaining = 365
Empirical Formula: S24 P32 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus sulfide (P4S3) (ICSD 417154)
h=-37.0 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -332.56970 KCAL/MOL = -1391.47162 KJ/MOL
H.o.F. per unit cell = -41.57121 KCAL, for 8 unit cells, unit cell = S3 P4
TOTAL ENERGY = -9887.17437 EV
ELECTRONIC ENERGY = -16551690.42267 EV
CORE-CORE REPULSION = 16541803.24830 EV
VOLUME OF UNIT CELL = 1637.213 CUBIC ANGSTROMS
DENSITY = 1.786 GRAMS/CC
A = 15.686 ANGSTROMS
B = 10.032 ANGSTROMS
C = 10.405 ANGSTROMS
ALPHA = 89.977 DEGREES
BETA = 89.945 DEGREES
GAMMA = 90.521 DEGREES
GRADIENT NORM = 22.75577 = 3.04087 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 9.584346 EV
HOMO LUMO ENERGIES (EV) = -9.584 -3.529
MOLECULAR WEIGHT = 1760.6003
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.03 GPa
Tv( 58) Pressure: -0.00 GPa
Tv( 59) Pressure: 0.05 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 21 MINUTES AND 40.426 SECONDS
COMPUTATION TIME = 21 MINUTES AND 25.303 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus sulfide (P4S3) (ICSD 417154)
h=-37.0 hr=dean
S 0.00457643 +1 0.11074310 +1 -0.22683699 +1
S -3.14485992 +1 -4.23690712 +1 -2.83612972 +1
S -3.79230709 +1 0.40248268 +1 6.10346630 +1
S -2.15984023 +1 -11.26596881 +1 -1.07047303 +1
S -7.79688497 +1 -0.63682954 +1 -0.26769846 +1
S 1.27716251 +1 -5.35834721 +1 -3.31308862 +1
S -5.05359113 +1 -3.21090896 +1 3.58874917 +1
S 2.58187522 +1 -5.75994658 +1 1.98705170 +1
S -6.86104071 +1 0.84653075 +1 2.71399779 +1
S 4.11722514 +1 -4.98534069 +1 -5.26022300 +1
S -5.98164804 +1 -6.54199578 +1 3.73552646 +1
S -0.31499188 +1 -4.27695128 +1 0.83236649 +1
S -5.96636670 +1 -4.74781430 +1 0.63591030 +1
S -0.27154743 +1 -6.11087749 +1 3.90837005 +1
S -6.89457022 +1 2.70119790 +1 -0.34748320 +1
S 4.17560533 +1 -6.87384356 +1 -2.21901772 +1
S -2.90082270 +1 -0.44437105 +1 1.67482418 +1
S -4.14869349 +1 -5.92574852 +1 -5.74078196 +1
S -0.73388126 +1 -1.06338794 +1 6.98201798 +1
S -1.10155742 +1 -7.91230460 +1 -1.17719132 +1
S -0.90922774 +1 1.02663298 +1 4.17398169 +1
S -1.12802744 +1 -9.64580929 +1 1.86758912 +1
S -3.02609346 +1 1.56569043 +1 -1.20177246 +1
S -4.20605223 +1 -7.58167544 +1 -2.64633618 +1
P -1.14121716 +1 -1.54482842 +1 -1.30927235 +1
P -5.42910537 +1 -4.16688595 +1 -2.82058698 +1
P -2.63568859 +1 2.03187770 +1 7.20913180 +1
P 0.12260135 +1 -11.33448878 +1 -1.10391235 +1
P -6.06571641 +1 0.74247525 +1 0.54748079 +1
P 3.54916649 +1 -4.80899628 +1 -3.02898006 +1
P -6.78853718 +1 -4.59328334 +1 2.78777382 +1
P 0.31138068 +1 -6.32703910 +1 1.68964748 +1
P -1.72764421 +1 1.34877899 +1 0.73554177 +1
P -2.73176299 +1 -6.27244132 +1 -3.90697828 +1
P -2.06593164 +1 -0.79575809 +1 5.07490355 +1
P -2.56078184 +1 -9.25954477 +1 0.05890014 +1
P -3.01364638 +1 -1.87523668 +1 -0.10555822 +1
P -6.07456380 +1 -5.24345663 +1 -4.69964495 +1
P -0.66909225 +1 1.08601655 +1 7.79726979 +1
P 0.80213408 +1 -9.18996213 +1 -1.15049745 +1
P -0.78160382 +1 2.40302073 +1 5.99101090 +1
P 0.78805389 +1 -10.30339156 +1 0.79274605 +1
P -3.09422345 +1 -0.60497540 +1 -1.94546979 +1
P -6.10501974 +1 -6.31028169 +1 -2.73076560 +1
P -9.62754140 +1 0.51858140 +1 0.46575620 +1
P 1.46525154 +1 -7.28424100 +1 -4.53528620 +1
P -3.22618299 +1 -4.40727344 +1 2.91958923 +1
P 2.37049311 +1 -3.80530280 +1 3.15126577 +1
P -9.02968573 +1 1.56070155 +1 2.39289771 +1
P 3.34140994 +1 -7.09618789 +1 -5.77657721 +1
P -3.81197420 +1 -6.59096968 +1 2.94816978 +1
P 0.43725760 +1 -2.82488973 +1 2.46302757 +1
P -3.80699981 +1 -5.46824546 +1 0.99203553 +1
P 0.48699529 +1 -3.98357006 +1 4.39646191 +1
P -9.05807270 +1 2.71387771 +1 0.45528697 +1
P 3.39943976 +1 -8.29585134 +1 -3.86682534 +1
Tv -7.60981660 +1 11.62467331 +1 7.28011072 +1
Tv -0.16949435 +1 5.15453573 +1 -8.60444943 +1
Tv 9.09093879 +1 4.42111687 +1 2.46454666 +1