SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 12:34:56 2021 No. of days remaining = 364 Empirical Formula: Co24 F72 = 96 atoms MERS=(1,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Cobalt(iii) fluoride (CoF3) h=-184.8 hr=guess GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -5190.19097 KCAL/MOL = -21715.75903 KJ/MOL H.o.F. per unit cell = -216.25796 KCAL, for 24 unit cells, unit cell = Co1 F3 TOTAL ENERGY = -43263.49384 EV ELECTRONIC ENERGY = -138117831.17000 EV CORE-CORE REPULSION = 138074567.67616 EV VOLUME OF UNIT CELL = 324.003 CUBIC ANGSTROMS DENSITY = 3.565 GRAMS/CC A = 13.376 ANGSTROMS B = 5.179 ANGSTROMS C = 5.204 ANGSTROMS ALPHA = 115.840 DEGREES BETA = 92.458 DEGREES GAMMA = 87.409 DEGREES VOLUME OF CLUSTER = 1296.01392 ANGSTROMS**3 = 780.477 CM**3/MOLE GRADIENT NORM = 4.67613 = 0.47726 PER ATOM (SZ) = 0.000000 (S**2) = 10.017885 NO. OF ALPHA ELECTRONS = 360 NO. OF BETA ELECTRONS = 360 IONIZATION POTENTIAL = 5.677252 EV ALPHA SOMO LUMO (EV) = -5.696 -0.205 BETA SOMO LUMO (EV) = -5.677 -0.203 MOLECULAR WEIGHT = 2782.2816 Pressure required to constrain translation vectors Tv( 97) Pressure: -0.06 GPa Tv( 98) Pressure: -0.01 GPa Tv( 99) Pressure: 0.05 GPa SCF CALCULATIONS = 51 WALL-CLOCK TIME = 54 MINUTES AND 46.485 SECONDS COMPUTATION TIME = 54 MINUTES AND 24.364 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Cobalt(iii) fluoride (CoF3) h=-184.8 hr=guess Co 0.11221944 +1 -0.19141233 +1 0.14490834 +1 Co 2.39247048 +1 -1.76286622 +1 2.71982329 +1 Co -4.45418412 +1 2.94117075 +1 -5.01324940 +1 Co -2.20096929 +1 1.33344394 +1 -2.43520427 +1 Co 4.61981373 +1 -3.36547089 +1 5.32770558 +1 F 3.49822060 +1 -2.57618270 +1 4.03953653 +1 F 3.45347581 +1 -0.19248692 +1 2.67138485 +1 F 3.54413638 +1 -2.52892580 +1 1.45579977 +1 F -3.33225265 +1 2.11978630 +1 -3.71890963 +1 F -3.22645423 +1 -0.22957276 +1 -2.29639832 +1 F -3.44413525 +1 2.12915546 +1 -1.06255626 +1 F -1.04952519 +1 0.56211047 +1 -1.15729007 +1 F -0.89982153 +1 -1.71867666 +1 0.22594664 +1 F -1.08519201 +1 0.56934368 +1 1.40448426 +1 F 5.73430514 +1 -4.18483809 +1 6.60866627 +1 F 5.69349301 +1 -1.72316366 +1 5.24698409 +1 F 5.75649880 +1 -4.11012721 +1 4.04161073 +1 F -5.56693333 +1 3.76332003 +1 -6.30641825 +1 F -5.49221560 +1 1.38788948 +1 -4.86625963 +1 F -5.59901512 +1 3.68084196 +1 -3.69707230 +1 F 1.26476351 +1 -0.93287356 +1 1.44786664 +1 F 1.15074820 +1 1.39830430 +1 0.02987909 +1 F 1.30482846 +1 -0.91088183 +1 -1.12263340 +1 Co -6.70990871 +1 4.54640401 +1 -7.58550998 +1 Co 0.19602747 +1 -0.08923371 +1 -5.05970215 +1 Co 2.45445690 +1 -1.66548522 +1 -2.41498643 +1 Co -4.42337449 +1 3.10234205 +1 -10.17727730 +1 Co -2.13720275 +1 1.51597664 +1 -7.64373958 +1 Co 4.67769163 +1 -3.27361836 +1 0.15825130 +1 F 3.56957367 +1 -2.48439874 +1 -1.11832953 +1 F 3.51627640 +1 -0.10700561 +1 -2.49834725 +1 F 3.59924344 +1 -2.42232310 +1 -3.73217723 +1 F -3.29123783 +1 2.30130257 +1 -8.88736515 +1 F -3.21723639 +1 -0.20408889 +1 -7.52663187 +1 F -3.31567835 +1 2.20248469 +1 -6.33952477 +1 F -1.02777522 +1 0.76100448 +1 -6.42622527 +1 F -0.86639142 +1 -1.63394204 +1 -4.97786253 +1 F -0.94255981 +1 0.60110877 +1 -3.83070366 +1 F 5.79396521 +1 -4.08988658 +1 1.43965198 +1 F 5.73050720 +1 -1.73540270 +1 0.04748919 +1 F 5.82543190 +1 -4.01844107 +1 -1.13344342 +1 F -5.55589172 +1 3.91071456 +1 -11.44436059 +1 F -5.46758595 +1 1.40904867 +1 -10.02183244 +1 F -5.55821180 +1 3.84118753 +1 -8.90166806 +1 F 1.38772874 +1 -0.90221640 +1 -3.70302870 +1 F 1.24849821 +1 1.48878834 +1 -5.19186140 +1 F 1.35859021 +1 -0.76809475 +1 -6.34153445 +1 Co -6.66278667 +1 4.64538319 +1 -12.77863205 +1 Co -0.12430118 +1 4.47361108 +1 2.47168251 +1 Co 2.14345373 +1 2.83889383 +1 5.09312337 +1 Co -4.69196122 +1 7.54606913 +1 -2.65231038 +1 Co -2.39173039 +1 6.04282654 +1 -0.09051409 +1 Co 4.40975742 +1 1.23927652 +1 7.73830548 +1 F 3.29860240 +1 1.99389149 +1 6.47210054 +1 F 3.15087773 +1 4.41925355 +1 5.02711047 +1 F 3.31570642 +1 2.10421175 +1 3.84903156 +1 F -3.51457695 +1 6.81293107 +1 -1.39664613 +1 F -3.42967270 +1 4.52858824 +1 0.02449418 +1 F -3.54044854 +1 6.79030884 +1 1.21347697 +1 F -1.24390747 +1 5.29389898 +1 1.17646043 +1 F -1.17888611 +1 2.96023397 +1 2.55012007 +1 F -1.28081733 +1 5.20430539 +1 3.77807717 +1 F 5.54235261 +1 0.44878312 +1 9.03636510 +1 F 5.42602411 +1 2.84093880 +1 7.64332731 +1 F 5.58644088 +1 0.55662228 +1 6.47403551 +1 F -5.83800531 +1 8.26737947 +1 -3.93625578 +1 F -5.74244221 +1 5.98301537 +1 -2.54958672 +1 F -5.89009699 +1 8.32450831 +1 -1.29206074 +1 F 0.96111721 +1 3.70578546 +1 3.74890837 +1 F 0.96411290 +1 6.03057679 +1 2.39670455 +1 F 1.01729493 +1 3.74426251 +1 1.16630157 +1 Co -6.93163530 +1 9.12531810 +1 -5.21484797 +1 Co -0.09407287 +1 4.55592254 +1 -2.69845303 +1 Co 2.18142881 +1 2.94023745 +1 -0.06391755 +1 Co -4.61711613 +1 7.68879751 +1 -7.82883449 +1 Co -2.32273245 +1 6.11007322 +1 -5.29376539 +1 Co 4.49382573 +1 1.36666323 +1 2.54533895 +1 F 3.37427058 +1 2.10066028 +1 1.28344886 +1 F 3.15818505 +1 4.46774692 +1 -0.18198480 +1 F 3.32319374 +1 2.17330951 +1 -1.33025046 +1 F -3.46536127 +1 6.89939437 +1 -6.56498192 +1 F -3.39624188 +1 4.44405113 +1 -5.14081511 +1 F -3.42491355 +1 6.76454712 +1 -4.02571132 +1 F -1.18353312 +1 5.30121759 +1 -4.00067834 +1 F -1.20205065 +1 2.84665864 +1 -2.56151786 +1 F -1.27033175 +1 5.30810486 +1 -1.42826328 +1 F 5.61115781 +1 0.62193224 +1 3.87220649 +1 F 5.52004578 +1 2.96025886 +1 2.42869161 +1 F 5.63464861 +1 0.60489563 +1 1.26121299 +1 F -5.73613678 +1 8.50391087 +1 -9.07908226 +1 F -5.65749960 +1 6.11536272 +1 -7.72958214 +1 F -5.76827629 +1 8.37115131 +1 -6.50599504 +1 F 0.96075616 +1 3.79175814 +1 -1.45383202 +1 F 1.02402744 +1 6.20692518 +1 -2.82820671 +1 F 1.07697887 +1 3.80968746 +1 -4.00393418 +1 Co -6.86430911 +1 9.31022782 +1 -10.36787217 +1 Tv 13.36664952 +1 0.22876762 +1 -0.44770170 +1 Tv 0.11757855 +1 0.23895004 +1 -10.35428616 +1 Tv -0.44609520 +1 9.25174071 +1 4.74619626 +1