SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:31:33 2021
No. of days remaining = 365
Empirical Formula: O32 Rb8 Cl8 = 48 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium perchlorate (RbClO4) (ICSD 63363)
h=-104.5 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1001.15400 KCAL/MOL = -4188.82832 KJ/MOL
H.o.F. per unit cell = -125.14425 KCAL, for 8 unit cells, unit cell = O4 Rb1 Cl1
TOTAL ENERGY = -11606.76270 EV
ELECTRONIC ENERGY = -26456301.40534 EV
CORE-CORE REPULSION = 26444694.64264 EV
VOLUME OF UNIT CELL = 484.897 CUBIC ANGSTROMS
DENSITY = 2.533 GRAMS/CC
A = 8.278 ANGSTROMS
B = 5.690 ANGSTROMS
C = 10.296 ANGSTROMS
ALPHA = 90.022 DEGREES
BETA = 89.601 DEGREES
GAMMA = 90.139 DEGREES
VOLUME OF CLUSTER = 969.79408 ANGSTROMS**3 = 584.023 CM**3/MOLE
GRADIENT NORM = 4.95696 = 0.71548 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 11.665411 EV
HOMO LUMO ENERGIES (EV) = -11.665 -3.468
MOLECULAR WEIGHT = 1479.3472
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.01 GPa
Tv( 50) Pressure: -0.04 GPa
Tv( 51) Pressure: 0.00 GPa
SCF CALCULATIONS = 149
WALL-CLOCK TIME = 31 MINUTES AND 5.043 SECONDS
COMPUTATION TIME = 30 MINUTES AND 30.816 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium perchlorate (RbClO4) (ICSD 63363)
h=-104.5 hr=dean
Rb 0.06411036 +1 -0.00562080 +1 0.23406115 +1
Rb -4.69245807 +1 1.95925520 +1 1.86689906 +1
Rb -4.24980970 +1 -2.97768080 +1 0.93524608 +1
Rb 0.51256636 +1 -4.93240082 +1 -0.70442686 +1
Cl -2.53152454 +1 -2.80229307 +1 -2.67708650 +1
Cl -6.92290134 +1 -0.36128345 +1 -0.62126235 +1
Cl -1.64687695 +1 -0.13661578 +1 3.85251738 +1
Cl 2.76455383 +1 -2.62875839 +1 1.84825569 +1
O -3.92276011 +1 -2.44648567 +1 -2.47317702 +1
O -7.78815430 +1 0.02364981 +1 0.49415713 +1
O -0.25973100 +1 -0.51017959 +1 3.65602223 +1
O 3.66176485 +1 -3.00187145 +1 0.75311813 +1
O -2.21672478 +1 -4.15814865 +1 -3.12787745 +1
O -5.49721997 +1 -0.18456098 +1 -0.44011880 +1
O -1.93818746 +1 1.22979420 +1 4.28447927 +1
O 1.33861180 +1 -2.77237653 +1 1.64045831 +1
O -1.77335399 +1 -2.54065959 +1 -1.46225403 +1
O -7.34700362 +1 0.43396767 +1 -1.78149827 +1
O -2.22409098 +1 -1.04062948 +1 4.85672932 +1
O 3.09831128 +1 -1.26706563 +1 2.24286071 +1
O -2.39905524 +1 -0.40142644 +1 2.63427252 +1
O 3.14442845 +1 -3.45628607 +1 3.00270501 +1
O -1.97368567 +1 -1.87320587 +1 -3.67214016 +1
O -7.23796267 +1 -1.73727103 +1 -0.97926792 +1
Rb 0.33176888 +1 3.86938715 +1 -3.90517215 +1
Rb -4.40169835 +1 5.85499325 +1 -2.28312507 +1
Rb -3.98734521 +1 0.92783004 +1 -3.23361096 +1
Rb 0.76922692 +1 -1.07187534 +1 -4.83537680 +1
Cl -2.19077249 +1 1.04929799 +1 -6.80797296 +1
Cl -6.70727434 +1 3.51787397 +1 -4.80706644 +1
Cl -1.42164973 +1 3.73745585 +1 -0.30249040 +1
Cl 3.01230016 +1 1.25720824 +1 -2.34409506 +1
O -3.57217725 +1 1.45751996 +1 -6.63682007 +1
O -7.60365040 +1 3.86953652 +1 -3.70417948 +1
O -0.03338797 +1 3.34310413 +1 -0.45389228 +1
O 3.88432936 +1 0.88183431 +1 -3.45814608 +1
O -1.90291544 +1 -0.31869457 +1 -7.23913714 +1
O -5.28234135 +1 3.69371377 +1 -4.61376217 +1
O -1.73355151 +1 5.10869793 +1 0.10209633 +1
O 1.58807442 +1 1.05361380 +1 -2.51234070 +1
O -1.45817584 +1 1.28967157 +1 -5.57281940 +1
O -7.12027919 +1 4.33705753 +1 -5.95531045 +1
O -2.03286910 +1 2.84845368 +1 0.69442155 +1
O 3.30485795 +1 2.63981735 +1 -1.99162835 +1
O -2.14009860 +1 3.46510709 +1 -1.53985559 +1
O 3.45430787 +1 0.47153322 +1 -1.18321796 +1
O -1.58336340 +1 1.95020385 +1 -7.79760427 +1
O -7.00434287 +1 2.14626977 +1 -5.19908982 +1
Tv 1.49239619 +1 5.88426202 +1 5.62733163 +1
Tv 0.55965704 +1 7.76060026 +1 -8.30406638 +1
Tv 10.12657924 +1 -1.65035783 +1 -0.85452828 +1