SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 05:16:06 2021 No. of days remaining = 364 Empirical Formula: O16 W16 F64 = 96 atoms MERS=(2,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Tungsten oxide tetrafluoride (WOF4) (ICSD 10393) h=-336.3 hr=jannaf GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -5234.30615 KCAL/MOL = -21900.33692 KJ/MOL H.o.F. per unit cell = -327.14413 KCAL, for 16 unit cells, unit cell = O1 W1 F4 TOTAL ENERGY = -37646.11616 EV ELECTRONIC ENERGY = -43922696.79683 EV CORE-CORE REPULSION = 43885050.68067 EV VOLUME OF UNIT CELL = 2210.415 CUBIC ANGSTROMS DENSITY = 1.658 GRAMS/CC A = 7.881 ANGSTROMS B = 20.284 ANGSTROMS C = 15.133 ANGSTROMS ALPHA = 74.397 DEGREES BETA = 79.984 DEGREES GAMMA = 72.467 DEGREES VOLUME OF CLUSTER = 4420.82915 ANGSTROMS**3 = 2662.284 CM**3/MOLE GRADIENT NORM = 4.18406 = 0.42703 PER ATOM NO. OF FILLED LEVELS = 320 IONIZATION POTENTIAL = 15.040061 EV HOMO LUMO ENERGIES (EV) = -15.040 -3.046 MOLECULAR WEIGHT = 4413.4880 Pressure required to constrain translation vectors Tv( 97) Pressure: 0.01 GPa Tv( 98) Pressure: 0.01 GPa Tv( 99) Pressure: -0.02 GPa SCF CALCULATIONS = 75 WALL-CLOCK TIME = 15 MINUTES AND 46.795 SECONDS COMPUTATION TIME = 15 MINUTES AND 19.077 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Tungsten oxide tetrafluoride (WOF4) (ICSD 10393) h=-336.3 hr=jannaf W -0.72631656 +1 0.22759603 +1 1.33227661 +1 W -6.16370699 +1 0.17619064 +1 1.19857301 +1 W 7.39668563 +1 -5.54752475 +1 1.26546569 +1 W 1.95292504 +1 -5.68391983 +1 1.27028228 +1 W -3.48657346 +1 2.80420592 +1 1.98454919 +1 W -3.40729329 +1 -2.44624607 +1 0.73759653 +1 W 4.61068399 +1 -3.01278818 +1 1.97291072 +1 W 4.73989474 +1 -8.25377774 +1 0.71041271 +1 F -3.53000195 +1 2.30820166 +1 3.75791762 +1 F -3.37973250 +1 -2.06300721 +1 -1.06350925 +1 F 4.64387973 +1 -3.52673954 +1 3.74207853 +1 F 4.73272738 +1 -7.87126732 +1 -1.09054493 +1 F -3.43772151 +1 3.26789658 +1 0.20260514 +1 F -3.43969421 +1 -2.78053183 +1 2.54923709 +1 F 4.59563414 +1 -2.54233198 +1 0.19190670 +1 F 4.75050953 +1 -8.59354501 +1 2.52114981 +1 O -2.08165323 +1 1.53833788 +1 1.67730838 +1 O -2.02669694 +1 -1.14699287 +1 1.02134621 +1 O -4.82378363 +1 -1.17434298 +1 0.96463467 +1 O -4.86380276 +1 1.52652324 +1 1.60558168 +1 O 6.03551878 +1 -4.24485719 +1 1.61769200 +1 O 6.10950161 +1 -6.93727968 +1 0.97058275 +1 O 3.31369610 +1 -7.00071005 +1 0.96937329 +1 O 3.24339493 +1 -4.30999319 +1 1.63057712 +1 F -2.20799237 +1 4.07618911 +1 2.36339415 +1 F -2.10792415 +1 -3.72994399 +1 0.49722922 +1 F -4.68223321 +1 -3.74976213 +1 0.46192429 +1 F -4.79222237 +1 4.06910678 +1 2.28890335 +1 F 5.87001876 +1 -1.70876891 +1 2.31413296 +1 F 6.05615894 +1 -9.51819111 +1 0.45260593 +1 F 3.47342702 +1 -9.56818402 +1 0.45412188 +1 F 3.29675245 +1 -1.77738622 +1 2.34438598 +1 F -0.76857946 +1 0.66585554 +1 -0.45756263 +1 F -0.70574468 +1 -0.20943583 +1 3.12162332 +1 F -6.26551613 +1 -0.24928010 +1 2.98743160 +1 F -6.03387312 +1 0.60627790 +1 -0.58753752 +1 F 7.33657018 +1 -5.12149248 +1 -0.52492430 +1 F 7.43642656 +1 -5.98731449 +1 3.05413944 +1 F 1.94539789 +1 -6.12726013 +1 3.05888879 +1 F 2.00222746 +1 -5.23980472 +1 -0.51601881 +1 F 0.54578091 +1 1.52919083 +1 1.62756644 +1 F 0.61435118 +1 -0.99034769 +1 0.99911858 +1 F -7.45202701 +1 -1.08392579 +1 0.81336879 +1 F -7.49207746 +1 1.43427096 +1 1.41116555 +1 F 8.66064416 +1 -4.23636676 +1 1.54953257 +1 F 8.74852352 +1 -6.75523757 +1 0.93718196 +1 F 0.67836685 +1 -6.97023247 +1 0.92714141 +1 F 0.60419332 +1 -4.46590590 +1 1.56579380 +1 W -0.69304637 +1 0.38377420 +1 -6.32720646 +1 W -6.14213639 +1 0.25843519 +1 -6.34552201 +1 W 7.41156760 +1 -5.46143146 +1 -6.26688737 +1 W 1.97404127 +1 -5.49747152 +1 -6.38520452 +1 W -3.48002069 +1 2.95166153 +1 -5.75577608 +1 W -3.35636280 +1 -2.26819178 +1 -7.08125520 +1 W 4.66405264 +1 -2.83160231 +1 -5.79426527 +1 W 4.72564355 +1 -8.07046761 +1 -7.08627285 +1 F -3.47889983 +1 2.55361025 +1 -3.95836228 +1 F -3.38368567 +1 -1.73773334 +1 -8.84537759 +1 F 4.64306803 +1 -3.21215002 +1 -3.99215243 +1 F 4.76412093 +1 -7.54744340 +1 -8.85193989 +1 F -3.47925583 +1 3.29661042 +1 -7.56576504 +1 F -3.34587560 +1 -2.75440604 +1 -5.30445546 +1 F 4.69753413 +1 -2.49791274 +1 -7.60597413 +1 F 4.68439215 +1 -8.55768740 +1 -5.31048327 +1 O -2.05412469 +1 1.69881452 +1 -6.02077423 +1 O -1.98777379 +1 -0.97660877 +1 -6.72144541 +1 O -4.78346074 +1 -1.04106358 +1 -6.71915215 +1 O -4.85223637 +1 1.64113297 +1 -6.03120707 +1 O 6.07588433 +1 -4.10796608 +1 -6.02349065 +1 O 6.10691838 +1 -6.80263910 +1 -6.69044765 +1 O 3.32207831 +1 -6.80998507 +1 -6.75416859 +1 O 3.27950656 +1 -4.12801328 +1 -6.07341010 +1 F -2.21753919 +1 4.26627240 +1 -5.48194109 +1 F -2.04246858 +1 -3.50300173 +1 -7.45972814 +1 F -4.61395625 +1 -3.56940621 +1 -7.43549404 +1 F -4.79725255 +1 4.21406745 +1 -5.49803196 +1 F 5.93883888 +1 -1.52760721 +1 -5.52119600 +1 F 6.02513785 +1 -9.33482629 +1 -7.41551136 +1 F 3.44255077 +1 -9.33389067 +1 -7.47873041 +1 F 3.36161664 +1 -1.55120032 +1 -5.55367090 +1 F -0.66027115 +1 0.85392755 +1 -8.10862960 +1 F -0.76291374 +1 -0.08065679 +1 -4.54730204 +1 F -6.07983299 +1 -0.19920821 +1 -4.56293483 +1 F -6.18679265 +1 0.71411206 +1 -8.13011790 +1 F 7.51887826 +1 -5.02222177 +1 -8.05221089 +1 F 7.27616744 +1 -5.90476368 +1 -4.48447315 +1 F 2.03317759 +1 -5.95183442 +1 -4.60129149 +1 F 1.94392989 +1 -5.04499827 +1 -8.17074079 +1 F 0.58537746 +1 1.65798130 +1 -5.95372475 +1 F 0.64972755 +1 -0.84082426 +1 -6.62186867 +1 F -7.41442297 +1 -1.04231063 +1 -6.63919448 +1 F -7.48541918 +1 1.47022741 +1 -5.99766966 +1 F 8.70342902 +1 -4.20880545 +1 -5.86955632 +1 F 8.73546221 +1 -6.72378935 +1 -6.48491758 +1 F 0.69600511 +1 -6.79258358 +1 -6.68155593 +1 F 0.63622147 +1 -4.28347831 +1 -6.03176419 +1 Tv 2.66597762 +1 2.46005176 +1 -15.33965051 +1 Tv 19.74682583 +1 4.08426716 +1 -2.19225541 +1 Tv 1.04733861 +1 15.09645483 +1 -0.10159421 +1