SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 09:16:11 2021 No. of days remaining = 364 Empirical Formula: F24 P4 Cs4 = 32 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Cesium hexafluorophosphate (CsPF6) (ICSD 1703996) GRADIENTS WERE INITIALLY ACCEPTABLY SMALL SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -2187.57324 KCAL/MOL = -9152.80643 KJ/MOL H.o.F. per unit cell = -546.89331 KCAL, for 4 unit cells, unit cell = F6 P1 Cs1 TOTAL ENERGY = -11940.91465 EV ELECTRONIC ENERGY = -25497624.25337 EV CORE-CORE REPULSION = 25485683.33872 EV VOLUME OF UNIT CELL = 484.908 CUBIC ANGSTROMS DENSITY = 3.806 GRAMS/CC A = 7.843 ANGSTROMS B = 7.848 ANGSTROMS C = 7.879 ANGSTROMS ALPHA = 89.804 DEGREES BETA = 89.960 DEGREES GAMMA = 89.736 DEGREES GRADIENT NORM = 4.32377 = 0.76434 PER ATOM NO. OF FILLED LEVELS = 96 IONIZATION POTENTIAL = 9.969492 EV HOMO LUMO ENERGIES (EV) = -9.969 -1.326 MOLECULAR WEIGHT = 1111.4782 Pressure required to constrain translation vectors Tv( 33) Pressure: 0.11 GPa Tv( 34) Pressure: 0.09 GPa Tv( 35) Pressure: 0.19 GPa SCF CALCULATIONS = 1 WALL-CLOCK TIME = 8.129 SECONDS COMPUTATION TIME = 8.113 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Cesium hexafluorophosphate (CsPF6) (ICSD 1703996) F -0.12074294 +1 -0.24076708 +1 -0.96128990 +1 F -2.95695039 +1 -4.13017847 +1 -2.16383915 +1 F 2.40571278 +1 -4.05648296 +1 -1.44682101 +1 F -1.48182381 +1 -3.20917759 +1 5.04657762 +1 F -2.84546927 +1 -5.53125005 +1 -0.44112143 +1 F -2.07438754 +1 -1.12642526 +1 -1.56803232 +1 F -1.58579570 +1 -1.81306189 +1 3.30000431 +1 F 4.37972208 +1 -3.18595225 +1 -0.85145025 +1 F 2.59858986 +1 -1.86328853 +1 -1.13581067 +1 F 0.17840144 +1 -3.14166947 +1 3.54791197 +1 F -1.80335610 +1 -0.33185988 +1 0.49769990 +1 F -3.16841619 +1 -6.32976133 +1 -2.50408551 +1 F -3.11485850 +1 0.73355510 +1 -0.94079944 +1 F -1.23401012 +1 -6.66885516 +1 -1.45769788 +1 F 3.41337216 +1 -2.21386064 +1 0.89907615 +1 F -1.27746682 +1 -3.51834465 +1 1.91917756 +1 F -1.34704429 +1 -5.25669085 +1 -3.19601765 +1 F -1.15555860 +1 1.62321535 +1 -0.33985943 +1 F -1.15696041 +1 -4.91192905 +1 3.64892330 +1 F 1.45615028 +1 -3.09542061 +1 0.31027096 +1 F 3.21793375 +1 -4.42344914 +1 0.58831709 +1 F -2.93664135 +1 -3.57311906 +1 3.40317109 +1 F -1.42997477 +1 0.82601819 +1 -2.40626209 +1 F -1.02225547 +1 -4.47665012 +1 -1.13678403 +1 P -1.37924369 +1 -3.36372201 +1 3.48449038 +1 P 2.91870402 +1 -3.14157677 +1 -0.27213486 +1 P -2.09651227 +1 -5.40334575 +1 -1.82086010 +1 P -1.61739587 +1 0.24918639 +1 -0.95408533 +1 Cs 0.30745081 +1 -2.48428375 +1 -3.19915450 +1 Cs -3.94470638 +1 -2.72953706 +1 0.47679701 +1 Cs 0.97893559 +1 -0.50718629 +1 2.02524142 +1 Cs 0.50931624 +1 -6.02192945 +1 1.15121649 +1 Tv 5.09895242 +1 -1.29737431 +1 5.81601559 +1 Tv -3.72257082 +1 5.25497305 +1 4.48462243 +1 Tv 4.64808109 +1 5.71607224 +1 -2.79258896 +1