SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:30:33 2021
No. of days remaining = 365
Empirical Formula: Pt18 S36 = 54 atoms
RELSCF=100 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(iv) disulfide (PtS2) (ICSD 41375)
h=-26.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -916.93684 KCAL/MOL = -3836.46375 KJ/MOL
H.o.F. per unit cell = -50.94094 KCAL, for 18 unit cells, unit cell = Pt1 S2
TOTAL ENERGY = -15564.48809 EV
ELECTRONIC ENERGY = -53880826.38599 EV
CORE-CORE REPULSION = 53865261.89790 EV
VOLUME OF UNIT CELL = 49.922 CUBIC ANGSTROMS
DENSITY = 8.622 GRAMS/CC
A = 5.334 ANGSTROMS
B = 3.291 ANGSTROMS
C = 3.300 ANGSTROMS
ALPHA = 118.535 DEGREES
BETA = 80.127 DEGREES
GAMMA = 90.012 DEGREES
VOLUME OF CLUSTER = 898.59156 ANGSTROMS**3 = 541.144 CM**3/MOLE
GRADIENT NORM = 4.44426 = 0.60479 PER ATOM
NO. OF FILLED LEVELS = 198
IONIZATION POTENTIAL = 5.159300 EV
HOMO LUMO ENERGIES (EV) = -5.159 0.731
MOLECULAR WEIGHT = 4665.7800
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.13 GPa
Tv( 56) Pressure: 0.13 GPa
Tv( 57) Pressure: 0.03 GPa
SCF CALCULATIONS = 45
WALL-CLOCK TIME = 1 HOUR 34 MINUTES AND 37.696 SECONDS
COMPUTATION TIME = 1 HOUR 32 MINUTES AND 58.855 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(iv) disulfide (PtS2) (ICSD 41375)
h=-26.0 hr=crc
Pt -0.27736739 +1 -0.47349370 +1 0.44024454 +1
S -0.43952251 +1 0.00264842 +1 -1.85740554 +1
S -2.52338196 +1 -0.49241704 +1 0.42003072 +1
Pt 3.11134424 +1 3.98456100 +1 -2.61128274 +1
S 2.85117306 +1 4.31172750 +1 -4.81944831 +1
S 0.76609952 +1 3.81686967 +1 -2.54154862 +1
Pt 2.17586582 +1 -2.60390629 +1 -0.08643685 +1
S 2.01406976 +1 -2.12745960 +1 -2.38352805 +1
S -0.07061879 +1 -2.61858642 +1 -0.10364140 +1
Pt 5.56614047 +1 1.85703228 +1 -3.13738883 +1
S 5.30622966 +1 2.18139784 +1 -5.34592865 +1
S 3.22111154 +1 1.68698154 +1 -3.06498321 +1
Pt 4.63064234 +1 -4.73496797 +1 -0.61038031 +1
S 4.46827059 +1 -4.25513850 +1 -2.90831882 +1
S 2.38381746 +1 -4.74886229 +1 -0.63015783 +1
Pt 8.02005850 +1 -0.27274008 +1 -3.66342980 +1
S 7.75941470 +1 0.05178479 +1 -5.87264701 +1
S 5.67510363 +1 -0.44040685 +1 -3.59246259 +1
Pt -0.22321050 +1 1.34904603 +1 3.19282577 +1
S -0.38616117 +1 1.82405051 +1 0.89495837 +1
S -2.46947718 +1 1.32906193 +1 3.17407384 +1
Pt 3.16441273 +1 5.80853143 +1 0.14186795 +1
S 2.90324260 +1 6.12924223 +1 -2.06748094 +1
S 0.81781040 +1 5.63692316 +1 0.21111100 +1
Pt 2.22867333 +1 -0.78532680 +1 2.66568507 +1
S 2.06693579 +1 -0.30635749 +1 0.36738016 +1
S -0.01782275 +1 -0.79606767 +1 2.64869619 +1
Pt 5.61953678 +1 3.68075160 +1 -0.38358545 +1
S 5.35748066 +1 4.00135727 +1 -2.59255051 +1
S 3.27266662 +1 3.51034836 +1 -0.31293079 +1
Pt 4.68427449 +1 -2.91294932 +1 2.14019536 +1
S 4.52043211 +1 -2.43773979 +1 -0.15720825 +1
S 2.43693313 +1 -2.93015904 +1 2.12079145 +1
Pt 8.07376845 +1 1.54730513 +1 -0.90909336 +1
S 7.81234729 +1 1.87152191 +1 -3.11804891 +1
S 5.72767384 +1 1.38231244 +1 -0.83916085 +1
Pt -0.17057283 +1 3.16547131 +1 5.94577065 +1
S -0.33122451 +1 3.64664883 +1 3.64730308 +1
S -2.41709626 +1 3.15090736 +1 5.92481679 +1
Pt 3.22082345 +1 7.62807513 +1 2.89531833 +1
S 2.95741396 +1 7.95171355 +1 0.68749435 +1
S 0.87454537 +1 7.45662270 +1 2.96521324 +1
Pt 2.28364129 +1 1.03537769 +1 5.41964664 +1
S 2.12201492 +1 1.51235162 +1 3.12073263 +1
S 0.03726411 +1 1.02243156 +1 5.40053055 +1
Pt 5.67420416 +1 5.49692048 +1 2.36808938 +1
S 5.41108033 +1 5.82448085 +1 0.16121136 +1
S 3.32889440 +1 5.33003699 +1 2.44104046 +1
Pt 4.73837836 +1 -1.09205089 +1 4.89319547 +1
S 4.57435630 +1 -0.61496991 +1 2.59395793 +1
S 2.49179834 +1 -1.10767389 +1 4.87405807 +1
Pt 8.12777937 +1 3.36680424 +1 1.84343702 +1
S 7.86607235 +1 3.69219977 +1 -0.36359310 +1
S 5.78151967 +1 3.19949081 +1 1.91463342 +1
Tv 6.25712646 +1 8.01410317 +1 -3.22739695 +1
Tv 7.36326470 +1 -6.38642559 +1 -1.57628333 +1
Tv 0.16107894 +1 5.45987489 +1 8.25838870 +1