SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:43:52 2021
No. of days remaining = 365
Empirical Formula: C8 H8 O16 Rb8 = 40 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium formate (RbHCO2) (ICSD 172203)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1410.72643 KCAL/MOL = -5902.47940 KJ/MOL
H.o.F. per unit cell = -176.34080 KCAL, for 8 unit cells, unit cell = C1 H1 O2 Rb1
TOTAL ENERGY = -5887.95359 EV
ELECTRONIC ENERGY = -8721006.84915 EV
CORE-CORE REPULSION = 8715118.89555 EV
VOLUME OF UNIT CELL = 355.149 CUBIC ANGSTROMS
DENSITY = 2.440 GRAMS/CC
A = 9.093 ANGSTROMS
B = 8.466 ANGSTROMS
C = 4.619 ANGSTROMS
ALPHA = 90.523 DEGREES
BETA = 89.557 DEGREES
GAMMA = 87.406 DEGREES
VOLUME OF CLUSTER = 710.29727 ANGSTROMS**3 = 427.751 CM**3/MOLE
GRADIENT NORM = 4.56922 = 0.72246 PER ATOM
NO. OF FILLED LEVELS = 72
IONIZATION POTENTIAL = 9.336699 EV
HOMO LUMO ENERGIES (EV) = -9.337 -3.655
MOLECULAR WEIGHT = 1043.8840
Pressure required to constrain translation vectors
Tv( 41) Pressure: -0.05 GPa
Tv( 42) Pressure: -0.01 GPa
Tv( 43) Pressure: 0.08 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 23.141 SECONDS
COMPUTATION TIME = 22.788 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium formate (RbHCO2) (ICSD 172203)
Rb 0.04948460 +1 0.21205680 +1 -0.34345387 +1
Rb -6.21870797 +1 1.27062303 +1 -2.27099210 +1
Rb -3.27300725 +1 -2.20015680 +1 -2.30973988 +1
Rb -2.67610606 +1 3.84200039 +1 -0.59866498 +1
C 1.01270398 +1 -1.90135171 +1 2.39926831 +1
C -3.56063452 +1 0.36177717 +1 0.01181006 +1
C -2.34124659 +1 -4.33110370 +1 0.51164103 +1
C -6.92226712 +1 -2.08392932 +1 -1.86659033 +1
H 0.91515792 +1 -2.03331979 +1 3.52763798 +1
H -4.43836424 +1 -0.35619423 +1 0.11798127 +1
H -1.43969323 +1 -3.64019688 +1 0.43131775 +1
H -6.80214552 +1 -1.96429005 +1 -2.99305035 +1
O -0.00012080 +1 -2.11077587 +1 1.71168243 +1
O -2.85219271 +1 0.55553618 +1 1.01482503 +1
O -3.06556215 +1 -4.44939181 +1 -0.49167409 +1
O -5.94621786 +1 -1.79772660 +1 -1.15229055 +1
O 2.12001866 +1 -1.55992020 +1 1.95648085 +1
O -3.38267622 +1 0.89078635 +1 -1.09805432 +1
O -2.52751820 +1 -4.90984574 +1 1.59437520 +1
O -8.01908896 +1 -2.48885923 +1 -1.44678663 +1
Rb 2.71561775 +1 2.23439918 +1 -3.52083469 +1
Rb -3.52496898 +1 3.25840013 +1 -5.44906439 +1
Rb -0.57034764 +1 -0.21644463 +1 -5.48354182 +1
Rb -0.00508041 +1 5.86416206 +1 -3.77080172 +1
C 3.70980569 +1 0.10373170 +1 -0.78642006 +1
C -0.87604915 +1 2.35367146 +1 -3.17667585 +1
C 0.34313677 +1 -2.34518839 +1 -2.66557421 +1
C -4.22739316 +1 -0.08723199 +1 -5.05535159 +1
H 3.58061299 +1 -0.00047288 +1 0.34083027 +1
H -1.77664222 +1 1.66201817 +1 -3.09654025 +1
H 1.20873541 +1 -1.61344286 +1 -2.77314087 +1
H -4.13219844 +1 0.04870617 +1 -6.18345605 +1
O 2.73519153 +1 -0.17902580 +1 -1.50328471 +1
O -0.14215602 +1 2.45976310 +1 -2.17915303 +1
O -0.38497564 +1 -2.52416145 +1 -3.65672744 +1
O -3.21967146 +1 0.14494805 +1 -4.36656782 +1
O 4.81393994 +1 0.49092507 +1 -1.20242652 +1
O -0.70093987 +1 2.94455821 +1 -4.25448900 +1
O 0.19832292 +1 -2.90534505 +1 -1.56639290 +1
O -5.32704154 +1 -0.45378100 +1 -4.61341824 +1
Tv 5.67758991 +1 -7.09880923 +1 0.21899758 +1
Tv 4.64137038 +1 3.41276032 +1 6.20345978 +1
Tv 5.37830203 +1 4.01430483 +1 -6.34743457 +1