SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:49:36 2021
No. of days remaining = 365
Empirical Formula: Rh24 F72 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(iii) trifluoride (RhF3) (ICSD 62262)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 41.37047 KCAL/MOL = 173.09404 KJ/MOL
H.o.F. per unit cell = 1.72377 KCAL, for 24 unit cells, unit cell = Rh1 F3
TOTAL ENERGY = -43047.94653 EV
ELECTRONIC ENERGY = -138683483.13461 EV
CORE-CORE REPULSION = 138640435.18808 EV
VOLUME OF UNIT CELL = 279.486 CUBIC ANGSTROMS
DENSITY = 5.700 GRAMS/CC
A = 14.716 ANGSTROMS
B = 4.765 ANGSTROMS
C = 4.758 ANGSTROMS
ALPHA = 123.030 DEGREES
BETA = 92.217 DEGREES
GAMMA = 88.408 DEGREES
VOLUME OF CLUSTER = 1117.94398 ANGSTROMS**3 = 673.241 CM**3/MOLE
GRADIENT NORM = 4.47492 = 0.45672 PER ATOM
NO. OF FILLED LEVELS = 360
IONIZATION POTENTIAL = 8.048559 EV
HOMO LUMO ENERGIES (EV) = -8.049 -0.689
MOLECULAR WEIGHT = 3837.6168
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.12 GPa
Tv( 98) Pressure: -0.01 GPa
Tv( 99) Pressure: -0.05 GPa
SCF CALCULATIONS = 98
WALL-CLOCK TIME = 1 HOUR 38 MINUTES AND 50.179 SECONDS
COMPUTATION TIME = 1 HOUR 37 MINUTES AND 11.278 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(iii) trifluoride (RhF3) (ICSD 62262)
Rh 0.29348854 +1 -0.02709890 +1 0.19426961 +1
Rh 7.05978556 +1 4.40360569 +1 7.34566946 +1
Rh 4.89681604 +1 2.56294963 +1 4.95947497 +1
Rh -2.15374365 +1 -1.31847709 +1 -2.25239105 +1
Rh -4.51024479 +1 -2.86718507 +1 -4.62849660 +1
Rh 2.40485070 +1 1.63832375 +1 2.51554977 +1
F 3.43336261 +1 2.95582018 +1 3.19256820 +1
F 3.74509193 +1 0.14212673 +1 3.63437707 +1
F 3.53176741 +1 1.32737913 +1 1.15677434 +1
F -3.65523102 +1 -2.95195593 +1 -3.03915553 +1
F -3.53616940 +1 -0.32176869 +1 -3.00623622 +1
F -3.82921450 +1 -1.17419313 +1 -0.64491734 +1
F -5.91071155 +1 -2.55618537 +1 -6.46581407 +1
F -6.15521644 +1 -1.44957716 +1 -3.93371978 +1
F -5.50493773 +1 -4.26773309 +1 -4.06816889 +1
F 1.10842444 +1 -0.15474546 +1 1.80253309 +1
F 1.45380846 +1 -1.20524034 +1 -0.54128347 +1
F 1.41169449 +1 1.78626049 +1 -0.66912786 +1
F -1.29040646 +1 0.13716946 +1 -1.64449438 +1
F -0.92099414 +1 1.76661847 +1 0.95026999 +1
F -0.92616797 +1 -1.23173517 +1 0.75238190 +1
F 5.91210720 +1 2.59271879 +1 6.45230556 +1
F 5.99600205 +1 1.33428611 +1 4.17570272 +1
F 6.18445195 +1 4.40357172 +1 4.24646229 +1
Rh 0.07206840 +1 0.15486231 +1 5.03624675 +1
Rh 6.96426086 +1 4.53580442 +1 12.28193337 +1
Rh 4.78845544 +1 2.81531461 +1 9.95979602 +1
Rh -2.47758130 +1 -1.09422935 +1 2.57698880 +1
Rh -4.65801013 +1 -2.65683877 +1 0.00853371 +1
Rh 2.33137991 +1 1.72650291 +1 7.44997212 +1
F 3.26819048 +1 3.13011197 +1 8.11974806 +1
F 3.44452502 +1 0.62906058 +1 8.36696889 +1
F 3.88061853 +1 1.28895051 +1 5.71078957 +1
F -3.48103781 +1 -2.87939580 +1 1.36725143 +1
F -3.80700538 +1 0.33686386 +1 1.26702458 +1
F -3.59652795 +1 -1.03524987 +1 3.98462462 +1
F -6.28941530 +1 -2.13313912 +1 -1.61898240 +1
F -5.72660528 +1 -1.59061021 +1 0.95502004 +1
F -6.05552421 +1 -4.23769288 +1 0.95790146 +1
F 0.99930677 +1 0.00648029 +1 6.58387403 +1
F 1.44818199 +1 -1.55312748 +1 4.12239264 +1
F 1.19424302 +1 1.46420097 +1 4.48210650 +1
F -1.49085739 +1 0.27663860 +1 3.20036790 +1
F -1.10377437 +1 1.30957071 +1 5.74203660 +1
F -1.45908705 +1 -1.39933152 +1 5.72260650 +1
F 5.69704892 +1 2.77799130 +1 11.53120052 +1
F 6.12737126 +1 1.08865157 +1 9.08537698 +1
F 5.92920303 +1 4.08298399 +1 9.35546941 +1
Rh -0.13100889 +1 4.20278209 +1 -2.47043542 +1
Rh 6.88308085 +1 7.90177667 +1 4.83656850 +1
Rh 4.37825488 +1 6.80266746 +1 2.43727953 +1
Rh -2.12528236 +1 2.91091422 +1 -5.03970093 +1
Rh -4.80472799 +1 1.44458815 +1 -7.41467686 +1
Rh 2.38101008 +1 5.41382173 +1 -0.19185016 +1
F 3.17814383 +1 6.86695949 +1 0.42520851 +1
F 3.81032221 +1 4.07551587 +1 1.02758338 +1
F 3.70894650 +1 5.54587198 +1 -1.75061948 +1
F -3.79583038 +1 1.42086109 +1 -5.92269877 +1
F -3.07879148 +1 4.06400645 +1 -6.05664582 +1
F -3.81295226 +1 2.51837767 +1 -3.13590213 +1
F -5.79411454 +1 0.92768157 +1 -9.62532685 +1
F -6.04127556 +1 3.37803399 +1 -6.69098227 +1
F -5.78490484 +1 0.07067009 +1 -6.79730705 +1
F 0.52450417 +1 3.94870438 +1 -0.79517503 +1
F 0.98367949 +1 2.98425038 +1 -3.18620894 +1
F 1.63210604 +1 5.49481446 +1 -3.08916715 +1
F -1.17041468 +1 4.32311690 +1 -4.46201608 +1
F -1.64251680 +1 5.75133842 +1 -1.68983959 +1
F -1.43210046 +1 2.99391003 +1 -2.18046345 +1
F 5.16610711 +1 6.51878468 +1 4.04547585 +1
F 5.52624974 +1 5.65893589 +1 1.65635480 +1
F 5.94809124 +1 8.18238087 +1 1.49821076 +1
Rh 0.11145261 +1 4.30595142 +1 2.37989805 +1
Rh 6.90729194 +1 7.88888597 +1 9.67908250 +1
Rh 4.47225298 +1 6.99190162 +1 7.22108551 +1
Rh -2.04169315 +1 2.87612373 +1 0.10265836 +1
Rh -4.78142906 +1 1.28530158 +1 -2.34339994 +1
Rh 2.37402024 +1 5.30122921 +1 4.92046712 +1
F 3.54402997 +1 7.07491957 +1 5.69439209 +1
F 3.44081537 +1 4.08198418 +1 5.73839611 +1
F 3.19739491 +1 5.49548732 +1 2.79461229 +1
F -3.46725697 +1 1.45499575 +1 -1.20443612 +1
F -3.75439362 +1 3.98119994 +1 -1.04439505 +1
F -3.14525894 +1 2.79381328 +1 1.48354414 +1
F -5.29719334 +1 1.37883126 +1 -4.03239926 +1
F -5.87991090 +1 2.61436154 +1 -1.87240982 +1
F -6.28261120 +1 0.43057592 +1 -2.43384719 +1
F 1.29581670 +1 4.03265753 +1 4.15560709 +1
F 1.48877948 +1 2.81627632 +1 1.48385772 +1
F 1.07757626 +1 5.56192411 +1 1.52978194 +1
F -1.17258270 +1 4.33879278 +1 0.89819588 +1
F -0.94285260 +1 5.53845422 +1 3.11850433 +1
F -1.07251963 +1 2.61467527 +1 3.20764770 +1
F 5.93398639 +1 6.55293277 +1 8.96372296 +1
F 6.22055162 +1 5.67602562 +1 6.34960769 +1
F 6.15625577 +1 8.43891204 +1 6.38142069 +1
Tv 14.69703038 +1 0.24168227 +1 0.70081223 +1
Tv -0.18866508 +1 -0.03475591 +1 9.52739003 +1
Tv -0.25376104 +1 7.98932201 +1 -5.16409967 +1