SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:58:31 2021
No. of days remaining = 364
Empirical Formula: Au16 Cl48 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(iii) trichloride (AuCl3) (ICSD 22146)
h=-28.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 327.20574 KCAL/MOL = 1369.02881 KJ/MOL
H.o.F. per unit cell = 20.45036 KCAL, for 16 unit cells, unit cell = Au1 Cl3
TOTAL ENERGY = -23749.06281 EV
ELECTRONIC ENERGY = -46750875.16488 EV
CORE-CORE REPULSION = 46727126.10207 EV
VOLUME OF UNIT CELL = 490.115 CUBIC ANGSTROMS
DENSITY = 4.111 GRAMS/CC
A = 5.356 ANGSTROMS
B = 10.467 ANGSTROMS
C = 9.083 ANGSTROMS
ALPHA = 84.721 DEGREES
BETA = 104.646 DEGREES
GAMMA = 93.730 DEGREES
VOLUME OF CLUSTER = 1960.45910 ANGSTROMS**3 = 1180.615 CM**3/MOLE
GRADIENT NORM = 21.93400 = 2.74175 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 10.028339 EV
HOMO LUMO ENERGIES (EV) = -10.028 -4.168
MOLECULAR WEIGHT = 4853.2080
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.21 GPa
Tv( 66) Pressure: -0.05 GPa
Tv( 67) Pressure: -0.10 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 36 MINUTES AND 37.352 SECONDS
COMPUTATION TIME = 36 MINUTES AND 24.958 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gold(iii) trichloride (AuCl3) (ICSD 22146)
h=-28.1 hr=crc
Au -0.47082728 +1 0.38716842 +1 0.12661760 +1
Au -4.80489556 +1 -1.83711323 +1 2.04334613 +1
Au -1.64537315 +1 -2.48970516 +1 -0.99516108 +1
Au -6.31658295 +1 -1.25132819 +1 4.94877948 +1
Cl 0.32601609 +1 -1.86560360 +1 0.35430622 +1
Cl -6.88012907 +1 -0.74444871 +1 2.52371069 +1
Cl -2.44041997 +1 -0.24025837 +1 -1.21927216 +1
Cl -4.19202834 +1 -2.29386303 +1 4.44337382 +1
Cl 1.25937778 +1 0.96337570 +1 1.40093688 +1
Cl -5.47398174 +1 -1.69514853 +1 -0.05964053 +1
Cl -3.36098958 +1 -3.06162705 +1 -2.27115196 +1
Cl -5.54692624 +1 -1.29700343 +1 7.02046450 +1
Cl -1.12749939 +1 2.64362284 +1 0.12836549 +1
Cl -3.14358176 +1 -3.36806981 +1 1.16916285 +1
Cl -0.98456656 +1 -4.75581980 +1 -1.03189157 +1
Cl -7.90167103 +1 0.34427867 +1 5.89971184 +1
Au -1.79422356 +1 4.64997589 +1 3.09988646 +1
Au -6.20099245 +1 2.36336334 +1 5.02324428 +1
Au -2.99711034 +1 1.75342930 +1 2.06672973 +1
Au -7.64637965 +1 3.03378894 +1 7.95861339 +1
Cl -1.01301118 +1 2.39373425 +1 3.38193836 +1
Cl -8.23478369 +1 3.51385953 +1 5.53571203 +1
Cl -3.77066653 +1 4.00657531 +1 1.77211520 +1
Cl -5.56309725 +1 1.93769516 +1 7.42088013 +1
Cl -0.06529724 +1 5.24506093 +1 4.36342435 +1
Cl -6.92093767 +1 2.49591561 +1 2.93692345 +1
Cl -4.72219539 +1 1.15110761 +1 0.81342570 +1
Cl -6.85104121 +1 2.95130313 +1 10.02008476 +1
Cl -2.45384590 +1 6.90750277 +1 3.10813763 +1
Cl -4.55939362 +1 0.81371937 +1 4.15086299 +1
Cl -2.32192481 +1 -0.50717233 +1 2.06834221 +1
Cl -9.25669946 +1 4.59352194 +1 8.93116815 +1
Au 5.03249747 +1 -3.28353105 +1 3.86309921 +1
Au 0.65480659 +1 -5.48193413 +1 5.80057228 +1
Au 3.83391877 +1 -6.15203870 +1 2.75723359 +1
Au -0.86999476 +1 -4.84935122 +1 8.69756845 +1
Cl 5.84273484 +1 -5.52796623 +1 4.05672781 +1
Cl -1.43702188 +1 -4.37431741 +1 6.28761935 +1
Cl 3.06016837 +1 -3.89037703 +1 2.51715513 +1
Cl 1.21535018 +1 -5.93419307 +1 8.21879997 +1
Cl 6.76455789 +1 -2.70150601 +1 5.12315211 +1
Cl -0.04140098 +1 -5.32636915 +1 3.71005722 +1
Cl 2.09497788 +1 -6.69912991 +1 1.49606486 +1
Cl -0.16729342 +1 -4.93996930 +1 10.79143692 +1
Cl 4.34814536 +1 -1.03422741 +1 3.86129140 +1
Cl 2.27849838 +1 -7.04368483 +1 4.87035571 +1
Cl 4.47737279 +1 -8.42185763 +1 2.70126416 +1
Cl -2.50564894 +1 -3.28221096 +1 9.56446557 +1
Au 3.67647755 +1 0.98055393 +1 6.82773353 +1
Au -0.76247953 +1 -1.23527415 +1 8.79119079 +1
Au 2.48066690 +1 -1.92411025 +1 5.79573539 +1
Au -2.23374112 +1 -0.60436842 +1 11.72307309 +1
Cl 4.47501797 +1 -1.25627363 +1 7.09641801 +1
Cl -2.84546974 +1 -0.13159286 +1 9.32491531 +1
Cl 1.70630798 +1 0.33664639 +1 5.49354451 +1
Cl -0.17944696 +1 -1.72152608 +1 11.20014735 +1
Cl 5.41015151 +1 1.57671062 +1 8.08211459 +1
Cl -1.51709413 +1 -1.11995229 +1 6.72060931 +1
Cl 0.73807904 +1 -2.48105863 +1 4.54846358 +1
Cl -1.50344774 +1 -0.70638600 +1 13.80751846 +1
Cl 2.98065209 +1 3.22827919 +1 6.80944314 +1
Cl 0.85107333 +1 -2.79961671 +1 7.84110785 +1
Cl 3.14668928 +1 -4.19807653 +1 5.75767767 +1
Cl -3.86011191 +1 0.96680378 +1 12.60469487 +1
Tv -2.74877880 +1 8.46323105 +1 5.96397927 +1
Tv 7.74105211 +1 5.08719747 +1 -4.87434196 +1
Tv 13.38596766 +1 -8.01964703 +1 9.29995544 +1