SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 19:07:05 2021 No. of days remaining = 364 Empirical Formula: C40 H60 Rh4 Cl6 B2 F8 = 120 atoms UHF MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF tris(mu-2-Chloro)-bis((h5-pentamethylcyclopentadienyl)-rhodium(iii)) tetrafluoroorate (ASUKOO) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -798.57236 KCAL/MOL = -3341.22676 KJ/MOL H.o.F. per unit cell = -399.28618 KCAL, for 2 unit cells, unit cell = C20 H30 Rh2 Cl3 B1 F4 TOTAL ENERGY = -12788.91673 EV ELECTRONIC ENERGY = -36313259.51188 EV CORE-CORE REPULSION = 36300470.59516 EV VOLUME OF UNIT CELL = 1250.170 CUBIC ANGSTROMS DENSITY = 1.778 GRAMS/CC A = 8.314 ANGSTROMS B = 14.206 ANGSTROMS C = 11.824 ANGSTROMS ALPHA = 65.147 DEGREES BETA = 89.646 DEGREES GAMMA = 98.376 DEGREES GRADIENT NORM = 20.56732 = 1.87753 PER ATOM (SZ) = 0.000000 (S**2) = 0.001881 NO. OF ALPHA ELECTRONS = 180 NO. OF BETA ELECTRONS = 180 IONIZATION POTENTIAL = 9.644835 EV ALPHA SOMO LUMO (EV) = -9.647 -2.486 BETA SOMO LUMO (EV) = -9.645 -2.482 MOLECULAR WEIGHT = 1338.8612 Pressure required to constrain translation vectors Tv( 121) Pressure: 0.26 GPa Tv( 122) Pressure: -0.05 GPa Tv( 123) Pressure: 0.38 GPa SCF CALCULATIONS = 25 WALL-CLOCK TIME = 9 MINUTES AND 45.047 SECONDS COMPUTATION TIME = 9 MINUTES AND 32.829 SECONDS FINAL GEOMETRY OBTAINED UHF MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF tris(mu-2-Chloro)-bis((h5-pentamethylcyclopentadienyl)-rhodium(iii)) tetrafluoroorate (ASUKOO) Rh -0.06990226 +1 0.12551033 +1 -0.05123784 +1 Cl 2.01160050 +1 0.76522364 +1 -0.46550673 +1 Cl 0.88059748 +1 -0.99776011 +1 -2.62307185 +1 Cl -0.83447934 +1 1.49191545 +1 -1.40889570 +1 C 1.86010408 +1 -2.39849251 +1 7.08807216 +1 C 1.21696785 +1 -3.35909302 +1 6.13596514 +1 C 2.13876899 +1 -4.39780924 +1 5.85808951 +1 C 3.26166104 +1 -4.23026556 +1 6.78226314 +1 C 3.11151859 +1 -2.89979106 +1 7.43708708 +1 C 1.21507592 +1 -1.16255934 +1 7.55427311 +1 H 1.38911746 +1 -0.32994046 +1 6.84754491 +1 H 1.61666297 +1 -0.81114713 +1 8.52315749 +1 H 0.12617721 +1 -1.27486248 +1 7.67825265 +1 C -0.12423817 +1 -3.17704521 +1 5.57271938 +1 H -0.12970981 +1 -2.40930469 +1 4.77329948 +1 H -0.86313364 +1 -2.84672626 +1 6.32566120 +1 H -0.54184671 +1 -4.09043307 +1 5.11778823 +1 C 1.99699964 +1 -5.48920628 +1 4.88105368 +1 H 2.52641275 +1 -5.23427150 +1 3.93993047 +1 H 0.94839559 +1 -5.69389225 +1 4.61750079 +1 H 2.44397438 +1 -6.43339118 +1 5.23608063 +1 C 4.42857363 +1 -5.11430357 +1 6.88161159 +1 H 4.92099471 +1 -5.22257405 +1 5.89081529 +1 H 4.15896892 +1 -6.13513562 +1 7.20674740 +1 H 5.20745611 +1 -4.73684892 +1 7.56618083 +1 C 4.11885911 +1 -2.30791284 +1 8.32936042 +1 H 4.90656215 +1 -1.80359102 +1 7.73521334 +1 H 4.62615352 +1 -3.05836830 +1 8.95773578 +1 H 3.69510096 +1 -1.54584216 +1 9.00660278 +1 C -1.36502833 +1 0.14047972 +1 1.60277253 +1 C -0.04193047 +1 -0.42487876 +1 2.04002065 +1 C 0.20209119 +1 -1.58768961 +1 1.29412640 +1 C -0.92817502 +1 -1.77339260 +1 0.35998982 +1 C -1.91436387 +1 -0.73469140 +1 0.61668482 +1 C -1.98908036 +1 1.33984084 +1 2.17152839 +1 H -2.42335336 +1 1.11541797 +1 3.17191045 +1 H -2.82892758 +1 1.72186658 +1 1.56355200 +1 H -1.27300172 +1 2.16787120 +1 2.32610825 +1 C 0.82841453 +1 0.20218621 +1 3.04221780 +1 H 0.40284752 +1 0.11301977 +1 4.05905566 +1 H 0.97754131 +1 1.28061560 +1 2.85737904 +1 H 1.83643870 +1 -0.25857916 +1 3.07457998 +1 C 1.38478709 +1 -2.45455708 +1 1.38443645 +1 H 1.45801098 +1 -2.93950212 +1 2.37791019 +1 H 2.33053669 +1 -1.89467440 +1 1.25624093 +1 H 1.39287704 +1 -3.27015336 +1 0.64304144 +1 C -1.05529732 +1 -2.86211107 +1 -0.60817674 +1 H -1.62149139 +1 -3.71366172 +1 -0.16236923 +1 H -0.08174037 +1 -3.29887722 +1 -0.91062844 +1 H -1.57490125 +1 -2.56794706 +1 -1.53509785 +1 C -3.23288875 +1 -0.60989142 +1 -0.02397537 +1 H -4.04013648 +1 -0.92252291 +1 0.67396527 +1 H -3.34255571 +1 -1.23303617 +1 -0.92359478 +1 H -3.46317416 +1 0.42914862 +1 -0.31380288 +1 Rh 1.57877067 +1 -4.42189968 +1 7.94876420 +1 Rh -2.51830585 +1 3.89358408 +1 5.74465622 +1 Rh -0.87071247 +1 -0.64656504 +1 13.74680229 +1 Cl -3.04770659 +1 4.08688530 +1 3.62238910 +1 Cl -1.91316583 +1 5.83050735 +1 5.79046762 +1 Cl -0.19917550 +1 3.34963985 +1 4.57126965 +1 C -2.80251993 +1 1.86305826 +1 6.60218479 +1 C -2.16024550 +1 2.82480033 +1 7.55419898 +1 C -3.08268435 +1 3.86360417 +1 7.83201607 +1 C -4.20329756 +1 3.69640006 +1 6.90480106 +1 C -4.05258499 +1 2.36458516 +1 6.25116117 +1 C -2.15960483 +1 0.62489562 +1 6.13795099 +1 H -2.35488393 +1 -0.21372158 +1 6.83219803 +1 H -2.54581467 +1 0.28458187 +1 5.15886030 +1 H -1.06765876 +1 0.72806787 +1 6.03580204 +1 C -0.81893757 +1 2.64207872 +1 8.11711040 +1 H -0.80802037 +1 1.86075409 +1 8.90284394 +1 H -0.07642229 +1 2.33104657 +1 7.35928503 +1 H -0.40871655 +1 3.55057675 +1 8.58823599 +1 C -2.94255689 +1 4.95776101 +1 8.80682075 +1 H -3.48560453 +1 4.71238316 +1 9.74259825 +1 H -1.89533826 +1 5.15443104 +1 9.08189285 +1 H -3.37641201 +1 5.90462618 +1 8.44224760 +1 C -5.37023964 +1 4.58037401 +1 6.80371339 +1 H -5.86109619 +1 4.69461824 +1 7.79454956 +1 H -5.10151080 +1 5.59977423 +1 6.47361151 +1 H -6.15047278 +1 4.19953520 +1 6.12251122 +1 C -5.05929011 +1 1.76907649 +1 5.36071677 +1 H -5.83550994 +1 1.24817148 +1 5.95568346 +1 H -5.58162768 +1 2.51911821 +1 4.74449831 +1 H -4.63304944 +1 1.01837335 +1 4.67238177 +1 C 0.42355792 +1 -0.67345058 +1 12.09071197 +1 C -0.90198253 +1 -0.11128850 +1 11.65790982 +1 C -1.14216211 +1 1.05745600 +1 12.39850395 +1 C -0.00763295 +1 1.24835278 +1 13.32586826 +1 C 0.97581160 +1 0.20567026 +1 13.07172251 +1 C 1.04517458 +1 -1.87454178 +1 11.52251713 +1 H 1.47055325 +1 -1.65384591 +1 10.51746803 +1 H 1.89066260 +1 -2.25351720 +1 12.12454780 +1 H 0.32937778 +1 -2.70429459 +1 11.37567071 +1 C -1.77836509 +1 -0.74486629 +1 10.66528771 +1 H -1.37224674 +1 -0.63581584 +1 9.64244746 +1 H -1.90543641 +1 -1.82787770 +1 10.83965113 +1 H -2.79418709 +1 -0.30061736 +1 10.65448007 +1 C -2.32601043 +1 1.92324224 +1 12.30959605 +1 H -2.40970087 +1 2.39237937 +1 11.30938262 +1 H -3.27105013 +1 1.36664882 +1 12.45639558 +1 H -2.32545207 +1 2.75116979 +1 13.03758764 +1 C 0.12179848 +1 2.34057695 +1 14.29057080 +1 H 0.68722795 +1 3.19083332 +1 13.84089116 +1 H -0.85122899 +1 2.77803394 +1 14.59406028 +1 H 0.64227818 +1 2.04974899 +1 15.21798957 +1 C 2.29553174 +1 0.08168599 +1 13.71047589 +1 H 3.10173759 +1 0.38902845 +1 13.00868640 +1 H 2.40830019 +1 0.70999211 +1 14.60637766 +1 H 2.52465262 +1 -0.95638338 +1 14.00517740 +1 B -3.37765247 +1 -2.48847230 +1 3.59799391 +1 F -2.15033966 +1 -2.58905173 +1 2.98400036 +1 F -4.20181842 +1 -3.47340057 +1 3.11698683 +1 F -3.22004827 +1 -2.62810991 +1 4.95470645 +1 F -3.92311664 +1 -1.25454835 +1 3.33171058 +1 B 2.43073810 +1 1.96206727 +1 10.09556901 +1 F 1.19652794 +1 2.05663056 +1 10.69649026 +1 F 3.24889521 +1 2.94230986 +1 10.59622639 +1 F 2.28841940 +1 2.11532838 +1 8.73871306 +1 F 2.97311569 +1 0.72542851 +1 10.35647015 +1 Tv 8.31192786 +1 0.18310780 +1 -0.03655452 +1 Tv -1.92775334 +1 -8.66162833 +1 -11.09367227 +1 Tv -0.09149422 +1 5.36489386 +1 -10.53687215 +1