SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Wed Feb 24 09:47:58 2021 No. of days remaining = 363 Empirical Formula: Mo54 = 54 atoms MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Molybdenum (Mo) (ICSD 643958) bcc h=0 hr=element GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -249.23989 KCAL/MOL = -1042.81971 KJ/MOL H.o.F. per unit cell = -4.61555 KCAL, for 54 unit cells, unit cell = Mo1 TOTAL ENERGY = -10943.82752 EV ELECTRONIC ENERGY = -43821216.92508 EV CORE-CORE REPULSION = 43810273.09757 EV VOLUME OF UNIT CELL = 34.167 CUBIC ANGSTROMS DENSITY = 9.326 GRAMS/CC A = 3.272 ANGSTROMS B = 3.225 ANGSTROMS C = 3.272 ANGSTROMS ALPHA = 87.349 DEGREES BETA = 97.509 DEGREES GAMMA = 92.672 DEGREES VOLUME OF CLUSTER = 922.50172 ANGSTROMS**3 = 555.543 CM**3/MOLE GRADIENT NORM = 4.67310 = 0.63593 PER ATOM NO. OF FILLED LEVELS = 162 IONIZATION POTENTIAL = 4.508134 EV HOMO LUMO ENERGIES (EV) = -4.508 0.172 MOLECULAR WEIGHT = 5180.7600 Pressure required to constrain translation vectors Tv( 55) Pressure: -0.13 GPa Tv( 56) Pressure: -0.07 GPa Tv( 57) Pressure: -0.07 GPa SCF CALCULATIONS = 44 WALL-CLOCK TIME = 1 HOUR 33 MINUTES AND 43.662 SECONDS COMPUTATION TIME = 1 HOUR 33 MINUTES AND 12.015 SECONDS FINAL GEOMETRY OBTAINED MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Molybdenum (Mo) (ICSD 643958) bcc h=0 hr=element Mo 0.07856301 +1 0.11504459 +1 0.20609572 +1 Mo -2.55499950 +1 0.28090009 +1 0.08551129 +1 Mo 1.72395628 +1 2.67973077 +1 -0.11745415 +1 Mo -0.86279111 +1 3.08791561 +1 0.00367427 +1 Mo 3.69003573 +1 5.54000270 +1 -0.11384915 +1 Mo 0.70978909 +1 5.74949463 +1 -0.31326596 +1 Mo 2.06901000 +1 -1.29043491 +1 -2.05945553 +1 Mo -1.10172345 +1 -1.60027058 +1 -1.95237521 +1 Mo 3.78310324 +1 1.56127952 +1 -2.21067449 +1 Mo 1.25764443 +1 1.24093974 +1 -1.96839585 +1 Mo 5.08987702 +1 4.09442686 +1 -2.65201932 +1 Mo 2.68610169 +1 3.94204866 +1 -2.19731521 +1 Mo 3.56985299 +1 -2.60721183 +1 -4.49502640 +1 Mo 1.23287624 +1 -2.14266502 +1 -4.32107326 +1 Mo 5.57714367 +1 0.09395957 +1 -4.59481228 +1 Mo 2.62106168 +1 0.35354540 +1 -4.91359940 +1 Mo 7.33165442 +1 2.96274035 +1 -4.67541882 +1 Mo 4.52720349 +1 3.24669515 +1 -4.87549508 +1 Mo 1.96230675 +1 -1.49363903 +1 2.47978845 +1 Mo -1.01296854 +1 -1.29244431 +1 2.27725114 +1 Mo 3.61100886 +1 1.34160117 +1 2.33235868 +1 Mo 0.97975123 +1 1.51763313 +1 2.21181587 +1 Mo 5.26420129 +1 3.90390784 +1 2.02030556 +1 Mo 2.67633290 +1 4.31894795 +1 2.13086992 +1 Mo 3.35528827 +1 -2.93036102 +1 -0.05860282 +1 Mo 0.95820720 +1 -3.10968080 +1 0.38834755 +1 Mo 5.60095492 +1 -0.05268848 +1 0.07197599 +1 Mo 2.43023976 +1 -0.35539299 +1 0.16513087 +1 Mo 7.33831504 +1 2.79220340 +1 -0.06871649 +1 Mo 4.81057932 +1 2.45833901 +1 0.17454407 +1 Mo 5.59191592 +1 -4.07800182 +1 -2.08356021 +1 Mo 2.81283375 +1 -3.80152585 +1 -2.28113734 +1 Mo 7.10621082 +1 -1.36323703 +1 -2.36893597 +1 Mo 4.76663008 +1 -0.89140016 +1 -2.19843340 +1 Mo 9.12504719 +1 1.32855944 +1 -2.45626721 +1 Mo 6.14310900 +1 1.57512741 +1 -2.80464428 +1 Mo 3.53868791 +1 -3.12092858 +1 4.60373960 +1 Mo 0.95363450 +1 -2.71512489 +1 4.72197281 +1 Mo 5.50596101 +1 -0.25447829 +1 4.59922992 +1 Mo 2.52466021 +1 -0.05508747 +1 4.40593969 +1 Mo 7.17490420 +1 2.58493028 +1 4.46190132 +1 Mo 4.52419094 +1 2.75404083 +1 4.33846054 +1 Mo 5.61468863 +1 -4.23550242 +1 2.52373035 +1 Mo 3.08641125 +1 -4.56113772 +1 2.75927798 +1 Mo 6.89607398 +1 -1.68491552 +1 2.06618465 +1 Mo 4.49862171 +1 -1.85467502 +1 2.51652341 +1 Mo 9.16763527 +1 1.18813904 +1 2.20010812 +1 Mo 5.95733973 +1 0.86892560 +1 2.29453331 +1 Mo 7.40868686 +1 -5.70767005 +1 0.13921791 +1 Mo 4.42612559 +1 -5.44625198 +1 -0.21371331 +1 Mo 9.14170621 +1 -2.83493177 +1 0.03558939 +1 Mo 6.34497329 +1 -2.54904663 +1 -0.15874853 +1 Mo 10.65479945 +1 -0.12807919 +1 -0.24391331 +1 Mo 8.32395016 +1 0.34930188 +1 -0.06791893 +1 Tv 5.26984942 +1 8.26815057 +1 -0.45514125 +1 Tv 5.50917292 +1 -4.41118790 +1 -6.61865404 +1 Tv 5.36149718 +1 -4.56350040 +1 6.84050008 +1