SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 08:06:55 2021 No. of days remaining = 364 Empirical Formula: Y54 = 54 atoms RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Yttrium (Y) (ICSD 95167) hcp h=0 hr=element GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1319.91291 KCAL/MOL = -5522.51563 KJ/MOL H.o.F. per unit cell = -24.44283 KCAL, for 54 unit cells, unit cell = Y1 TOTAL ENERGY = -2053.87778 EV ELECTRONIC ENERGY = -4665288.59689 EV CORE-CORE REPULSION = 4663234.71911 EV VOLUME OF UNIT CELL = 81.103 CUBIC ANGSTROMS DENSITY = 3.641 GRAMS/CC A = 6.257 ANGSTROMS B = 3.865 ANGSTROMS C = 3.872 ANGSTROMS ALPHA = 119.992 DEGREES BETA = 89.957 DEGREES GAMMA = 89.991 DEGREES VOLUME OF CLUSTER = 2189.78988 ANGSTROMS**3 = 1318.721 CM**3/MOLE GRADIENT NORM = 4.15107 = 0.56489 PER ATOM NO. OF FILLED LEVELS = 81 IONIZATION POTENTIAL = 7.348925 EV HOMO LUMO ENERGIES (EV) = -7.349 -4.615 MOLECULAR WEIGHT = 4800.9186 Pressure required to constrain translation vectors Tv( 55) Pressure: -0.02 GPa Tv( 56) Pressure: 0.06 GPa Tv( 57) Pressure: 0.01 GPa SCF CALCULATIONS = 17 WALL-CLOCK TIME = 17 MINUTES AND 18.020 SECONDS COMPUTATION TIME = 17 MINUTES AND 0.983 SECONDS FINAL GEOMETRY OBTAINED RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Yttrium (Y) (ICSD 95167) hcp h=0 hr=element Y -0.21848986 +1 -0.21379819 +1 0.21310932 +1 Y -3.42585310 +1 -1.17304467 +1 2.07163665 +1 Y 4.82859228 +1 3.41886813 +1 0.16070482 +1 Y 1.63259508 +1 2.51598848 +1 2.07989326 +1 Y 9.86011837 +1 7.11805253 +1 0.10833380 +1 Y 6.66124774 +1 6.18157706 +1 2.07376243 +1 Y -2.25080511 +1 2.51904461 +1 -1.79105882 +1 Y -5.41658330 +1 1.53659794 +1 0.16552081 +1 Y 2.78761223 +1 6.20329139 +1 -1.82054782 +1 Y -0.32855241 +1 5.21420628 +1 0.13922397 +1 Y 7.89617890 +1 9.82005701 +1 -1.82315390 +1 Y 4.69322527 +1 8.85490488 +1 0.13009012 +1 Y -4.13389168 +1 5.14085662 +1 -3.76170425 +1 Y -7.35244595 +1 4.23694029 +1 -1.77324546 +1 Y 0.88386898 +1 8.81964328 +1 -3.79779112 +1 Y -2.29481172 +1 7.88929318 +1 -1.81307164 +1 Y 5.90474212 +1 12.54226429 +1 -3.74830687 +1 Y 2.68787845 +1 11.59283033 +1 -1.84440149 +1 Y 1.70256274 +1 -2.87471292 +1 -1.81892299 +1 Y -1.42745421 +1 -3.84383502 +1 0.14749549 +1 Y 6.71938062 +1 0.76958534 +1 -1.78063535 +1 Y 3.58085883 +1 -0.21737519 +1 0.14340509 +1 Y 11.83984828 +1 4.41641483 +1 -1.80398781 +1 Y 8.67404061 +1 3.43510073 +1 0.13308543 +1 Y -0.22055778 +1 -0.25428005 +1 -3.78692271 +1 Y -3.39619915 +1 -1.16965374 +1 -1.76988000 +1 Y 4.82853487 +1 3.40571693 +1 -3.80854991 +1 Y 1.60697553 +1 2.54944302 +1 -1.84197921 +1 Y 9.85716919 +1 7.12631540 +1 -3.72562145 +1 Y 6.64287802 +1 6.16825345 +1 -1.82738754 +1 Y -2.17856338 +1 2.46659541 +1 -5.60491469 +1 Y -5.42476829 +1 1.54615007 +1 -3.71178604 +1 Y 2.83475702 +1 6.07927596 +1 -5.61129583 +1 Y -0.33979710 +1 5.20038043 +1 -3.73579584 +1 Y 7.88493788 +1 9.84454979 +1 -5.68927691 +1 Y 4.68621203 +1 8.90546615 +1 -3.70355930 +1 Y 3.74846697 +1 -5.69083556 +1 -3.75972745 +1 Y 0.52859342 +1 -6.56373934 +1 -1.79319989 +1 Y 8.78500110 +1 -2.01940737 +1 -3.77828621 +1 Y 5.58918565 +1 -2.92857414 +1 -1.77569127 +1 Y 13.79950042 +1 1.69614043 +1 -3.72255013 +1 Y 10.56598996 +1 0.76600112 +1 -1.83371851 +1 Y 1.76724774 +1 -2.97686175 +1 -5.59188000 +1 Y -1.44676371 +1 -3.89573787 +1 -3.70507015 +1 Y 6.79127883 +1 0.68716189 +1 -5.59366460 +1 Y 3.58945332 +1 -0.19706909 +1 -3.74461627 +1 Y 11.79992681 +1 4.42004452 +1 -5.68545712 +1 Y 8.61668341 +1 3.46381460 +1 -3.68967777 +1 Y -0.24648241 +1 -0.21923789 +1 -7.59065427 +1 Y -3.45830293 +1 -1.21377676 +1 -5.63331104 +1 Y 4.76426956 +1 3.45718047 +1 -7.61873001 +1 Y 1.62720879 +1 2.47145832 +1 -5.68409673 +1 Y 9.86916721 +1 7.09320909 +1 -7.63290440 +1 Y 6.71498395 +1 6.17233886 +1 -5.67902984 +1 Tv 15.17275266 +1 11.05102972 +1 -0.04037501 +1 Tv -5.91962613 +1 8.10933824 +1 -5.79895676 +1 Tv 5.92033425 +1 -8.13494150 +1 -5.80827075 +1