SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:00:27 2021
No. of days remaining = 365
Empirical Formula: Cl64 Re16 = 80 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(iv) tetrachloride (ReCl4) (ICSD 1301314)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -528.28948 KCAL/MOL = -2210.36318 KJ/MOL
H.o.F. per unit cell = -33.01809 KCAL, for 16 unit cells, unit cell = Cl4 Re1
TOTAL ENERGY = -20679.25994 EV
ELECTRONIC ENERGY = -71863199.72720 EV
CORE-CORE REPULSION = 71842520.46726 EV
VOLUME OF UNIT CELL = 384.674 CUBIC ANGSTROMS
DENSITY = 5.664 GRAMS/CC
A = 6.281 ANGSTROMS
B = 6.017 ANGSTROMS
C = 11.591 ANGSTROMS
ALPHA = 90.082 DEGREES
BETA = 91.442 DEGREES
GAMMA = 61.462 DEGREES
VOLUME OF CLUSTER = 1538.69635 ANGSTROMS**3 = 926.624 CM**3/MOLE
GRADIENT NORM = 37.81541 = 4.22789 PER ATOM
NO. OF FILLED LEVELS = 280
IONIZATION POTENTIAL = 8.873484 EV
HOMO LUMO ENERGIES (EV) = -8.873 -2.395
MOLECULAR WEIGHT = 5248.3040
Pressure required to constrain translation vectors
Tv( 81) Pressure: 1.10 GPa
Tv( 82) Pressure: 0.88 GPa
Tv( 83) Pressure: 0.98 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 1 HOUR 6 MINUTES AND 3.613 SECONDS
COMPUTATION TIME = 1 HOUR 4 MINUTES AND 58.649 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(iv) tetrachloride (ReCl4) (ICSD 1301314)
Cl 0.14182404 +1 0.37017351 +1 0.21500728 +1
Cl -3.61133892 +1 -2.64529112 +1 -2.30766948 +1
Cl -3.60341946 +1 0.47891994 +1 -2.30100637 +1
Cl 0.16041243 +1 -2.51182803 +1 0.19756811 +1
Cl -4.79704797 +1 -2.68821815 +1 1.94961897 +1
Cl 1.32421815 +1 0.40059924 +1 -4.04710148 +1
Cl 1.35807636 +1 -2.47656145 +1 -4.06067743 +1
Cl -4.85029959 +1 0.44846321 +1 1.93872323 +1
Cl 3.24448448 +1 -1.03991294 +1 -1.57058520 +1
Cl -6.70017838 +1 -4.12561351 +1 -0.53549859 +1
Cl -2.68998158 +1 -4.09826206 +1 0.20596453 +1
Cl -0.76458707 +1 -1.06341654 +1 -2.31609194 +1
Cl -3.08456639 +1 -1.09568599 +1 0.13025347 +1
Cl -0.37436781 +1 -4.06645385 +1 -2.24236390 +1
Cl 2.87517295 +1 -4.04934986 +1 -1.67758998 +1
Cl -6.33590982 +1 -1.11972016 +1 -0.44033957 +1
Re 1.21418485 +1 0.13778634 +1 -1.76709662 +1
Re 1.23125855 +1 -2.24213475 +1 -1.77972748 +1
Re -4.68737161 +1 -2.92088845 +1 -0.33298328 +1
Re -4.71706742 +1 0.70840457 +1 -0.34012805 +1
Cl 1.92079928 +1 3.34098904 +1 5.44730690 +1
Cl -1.82718654 +1 0.34512698 +1 2.91459470 +1
Cl -1.84402290 +1 3.46673074 +1 2.92882011 +1
Cl 1.92470694 +1 0.45910259 +1 5.42464631 +1
Cl -3.00945705 +1 0.31588595 +1 7.17603602 +1
Cl 3.13504202 +1 3.36492794 +1 1.19653824 +1
Cl 3.15849279 +1 0.48998930 +1 1.18187642 +1
Cl -3.04893952 +1 3.44206049 +1 7.18431821 +1
Cl 5.04648421 +1 1.93220985 +1 3.66730703 +1
Cl -4.90170676 +1 -1.13453256 +1 4.67809170 +1
Cl -0.89405419 +1 -1.10150316 +1 5.43323014 +1
Cl 1.03844941 +1 1.90291207 +1 2.91457382 +1
Cl -1.28863137 +1 1.90132432 +1 5.36045449 +1
Cl 1.43075209 +1 -1.10173491 +1 2.98191960 +1
Cl 4.67841280 +1 -1.08014723 +1 3.55691941 +1
Cl -4.53850425 +1 1.87317791 +1 4.77761185 +1
Re 3.01432481 +1 3.10504411 +1 3.47573375 +1
Re 3.03290206 +1 0.72452996 +1 3.46444245 +1
Re -2.89185151 +1 0.07367791 +1 4.89466563 +1
Re -2.92291071 +1 3.70382804 +1 4.90663395 +1
Cl 0.08400033 +1 6.39029785 +1 0.23999962 +1
Cl -3.62293552 +1 3.35735645 +1 -2.28694511 +1
Cl -3.66123416 +1 6.51223888 +1 -2.26859459 +1
Cl 0.10651416 +1 3.50464806 +1 0.23104344 +1
Cl -4.86256667 +1 3.32446397 +1 1.95274761 +1
Cl 1.26736016 +1 6.41857684 +1 -4.01848807 +1
Cl 1.32390178 +1 3.53688834 +1 -4.02177041 +1
Cl -4.87611455 +1 6.46525858 +1 1.98083590 +1
Cl 3.19884998 +1 4.97809414 +1 -1.53903137 +1
Cl -6.74915139 +1 1.88840870 +1 -0.52218312 +1
Cl -2.74360938 +1 1.90918088 +1 0.23474067 +1
Cl -0.80895549 +1 4.95230545 +1 -2.28992213 +1
Cl -3.13348312 +1 4.92009160 +1 0.14662111 +1
Cl -0.41529526 +1 1.94788290 +1 -2.20795242 +1
Cl 2.82603485 +1 1.96679753 +1 -1.63583098 +1
Cl -6.37314678 +1 4.90278220 +1 -0.41846169 +1
Re 1.16705533 +1 6.15712634 +1 -1.73679413 +1
Re 1.18542703 +1 3.77625297 +1 -1.74217533 +1
Re -4.73284630 +1 3.08986747 +1 -0.32813081 +1
Re -4.75936594 +1 6.73242690 +1 -0.29775751 +1
Cl 1.88204307 +1 9.35883344 +1 5.46820942 +1
Cl -1.85181207 +1 6.35005342 +1 2.94841203 +1
Cl -1.86746022 +1 9.50446835 +1 2.96463559 +1
Cl 1.88367840 +1 6.47580044 +1 5.45034888 +1
Cl -3.04881225 +1 6.32131399 +1 7.20242972 +1
Cl 3.09039132 +1 9.38776673 +1 1.21698816 +1
Cl 3.10536088 +1 6.50394436 +1 1.20452305 +1
Cl -3.07322033 +1 9.46385724 +1 7.21875898 +1
Cl 5.00028851 +1 7.94706231 +1 3.69229820 +1
Cl -4.95145733 +1 4.88090492 +1 4.69640062 +1
Cl -0.94459023 +1 4.90282270 +1 5.46125876 +1
Cl 0.99286370 +1 7.92066354 +1 2.93633951 +1
Cl -1.33544579 +1 7.91394226 +1 5.38212683 +1
Cl 1.38505956 +1 4.91112486 +1 3.01974177 +1
Cl 4.63118180 +1 4.93643187 +1 3.58259008 +1
Cl -4.57690505 +1 7.89366046 +1 4.82536339 +1
Re 2.96923649 +1 9.12236862 +1 3.49439512 +1
Re 2.98665970 +1 6.74112168 +1 3.48726080 +1
Re -2.93848439 +1 6.08368539 +1 4.91866346 +1
Re -2.96233142 +1 9.72527252 +1 4.93723611 +1
Tv 3.56703425 +1 5.97605373 +1 10.45708037 +1
Tv -0.09329435 +1 12.03333043 +1 0.06082424 +1
Tv 10.84206250 +1 0.08818645 +1 -4.09921852 +1