SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 08:49:41 2021 No. of days remaining = 364 Empirical Formula: Zr8 F32 = 40 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Zirconium(iv) tetrafluoride (ZrF4) h=-456.8 hr=crc GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -3737.20874 KCAL/MOL = -15636.48138 KJ/MOL H.o.F. per unit cell = -467.15109 KCAL, for 8 unit cells, unit cell = Zr1 F4 TOTAL ENERGY = -15476.27897 EV ELECTRONIC ENERGY = -45344483.06731 EV CORE-CORE REPULSION = 45329006.78833 EV VOLUME OF UNIT CELL = 477.323 CUBIC ANGSTROMS DENSITY = 4.654 GRAMS/CC A = 7.723 ANGSTROMS B = 7.860 ANGSTROMS C = 7.864 ANGSTROMS ALPHA = 89.993 DEGREES BETA = 90.224 DEGREES GAMMA = 89.796 DEGREES GRADIENT NORM = 4.68141 = 0.74020 PER ATOM NO. OF FILLED LEVELS = 128 IONIZATION POTENTIAL = 4.880822 EV HOMO LUMO ENERGIES (EV) = -4.881 8.030 MOLECULAR WEIGHT = 1337.7088 Pressure required to constrain translation vectors Tv( 41) Pressure: -0.09 GPa Tv( 42) Pressure: 0.08 GPa Tv( 43) Pressure: 0.08 GPa SCF CALCULATIONS = 19 WALL-CLOCK TIME = 5 MINUTES AND 47.023 SECONDS COMPUTATION TIME = 5 MINUTES AND 40.937 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Zirconium(iv) tetrafluoride (ZrF4) h=-456.8 hr=crc Zr -0.01118195 +1 -0.01450365 +1 0.01955622 +1 Zr 3.26325933 +1 -2.87218441 +1 3.80776495 +1 Zr 1.53269009 +1 2.03439548 +1 -3.18944717 +1 Zr 1.54701560 +1 -3.50190252 +1 -1.49195369 +1 Zr -0.48176393 +1 -3.39328933 +1 2.06406913 +1 Zr -2.20035075 +1 -4.04419431 +1 -3.21850418 +1 Zr -2.21271217 +1 1.48860192 +1 -4.91823396 +1 F -1.08798264 +1 -0.28250590 +1 -5.29969364 +1 F 4.75650514 +1 -1.11399943 +1 0.89595187 +1 F 2.38092672 +1 -2.25129812 +1 -2.97012075 +1 F 1.25477509 +1 0.87950416 +1 -1.44532935 +1 F 0.40465176 +1 -1.74390789 +1 -1.11567258 +1 F 1.49386665 +1 0.10066256 +1 -4.08667498 +1 F 3.85252282 +1 1.24432297 +1 -0.24578597 +1 F -1.98437103 +1 -2.90542094 +1 -4.98315035 +1 F 3.57608293 +1 2.59435498 +1 2.02379588 +1 F -1.78712670 +1 3.55808595 +1 -5.23847067 +1 F -0.40791524 +1 0.51861663 +1 2.05024359 +1 F 0.90957695 +1 -3.77839988 +1 0.48955485 +1 F 0.97484167 +1 3.95263693 +1 -3.94327815 +1 F -0.61100283 +1 1.99662634 +1 0.09263079 +1 F -3.24913447 +1 -4.39273276 +1 -1.43284271 +1 F 2.36038742 +1 0.91299955 +1 3.34386689 +1 F -0.26588134 +1 1.74183921 +1 -4.20942688 +1 F -0.39595750 +1 -3.74518700 +1 -2.21433342 +1 F 1.40194282 +1 -3.29929666 +1 2.96037485 +1 F 1.85300127 +1 0.41513712 +1 0.85847804 +1 F -1.21978227 +1 0.24583459 +1 -1.72931346 +1 F -2.47645426 +1 -4.13131876 +1 2.33962307 +1 F 3.46954449 +1 1.19212952 +1 -2.84439399 +1 F 2.80572936 +1 -2.20801021 +1 -0.34290995 +1 F -2.02170502 +1 -0.69208448 +1 0.30874627 +1 F -1.67520832 +1 -3.18627217 +1 0.29981767 +1 F 2.81834673 +1 3.35871724 +1 -2.09894484 +1 F 3.46561611 +1 -4.36844395 +1 -1.09481449 +1 F 2.93944131 +1 -1.25295407 +1 2.52904602 +1 F 0.11749006 +1 2.95540084 +1 -1.96185296 +1 F 0.32021132 +1 -1.61801265 +1 1.31324913 +1 F -2.49858502 +1 2.59904354 +1 -3.17401422 +1 Zr 3.73439094 +1 0.51693027 +1 1.75682356 +1 Tv 6.95042406 +1 0.99917974 +1 3.21539831 +1 Tv 1.70974077 +1 -7.56435757 +1 -1.27782422 +1 Tv 2.95797095 +1 1.85776022 +1 -7.04523576 +1