SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:29:57 2021
No. of days remaining = 364
Empirical Formula: C16 O16 Ag8 F24 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-Trifluoroacetato-O,O')-di-silver (AGTFAC01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1649.24501 KCAL/MOL = -6900.44111 KJ/MOL
H.o.F. per unit cell = -206.15563 KCAL, for 8 unit cells, unit cell = C2 O2 Ag1 F3
TOTAL ENERGY = -22217.62313 EV
ELECTRONIC ENERGY = -29307182.17141 EV
CORE-CORE REPULSION = 29284964.54828 EV
VOLUME OF UNIT CELL = 2265.443 CUBIC ANGSTROMS
DENSITY = 1.295 GRAMS/CC
A = 18.904 ANGSTROMS
B = 14.243 ANGSTROMS
C = 9.334 ANGSTROMS
ALPHA = 102.232 DEGREES
BETA = 72.007 DEGREES
GAMMA = 80.732 DEGREES
GRADIENT NORM = 6.70618 = 0.83827 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 9.374245 EV
HOMO LUMO ENERGIES (EV) = -9.374 -2.234
MOLECULAR WEIGHT = 1767.0720
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.01 GPa
Tv( 66) Pressure: -0.01 GPa
Tv( 67) Pressure: 0.01 GPa
SCF CALCULATIONS = 60
WALL-CLOCK TIME = 6 MINUTES AND 54.754 SECONDS
COMPUTATION TIME = 6 MINUTES AND 46.314 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-Trifluoroacetato-O,O')-di-silver (AGTFAC01)
Ag -0.57579636 +1 -2.42262645 +1 0.54929283 +1
O 1.39514968 +1 -1.56479220 +1 0.84904505 +1
O -1.16330089 +1 -1.33199800 +1 2.25481696 +1
C 1.77902139 +1 -0.39994950 +1 0.85463797 +1
C 3.09089384 +1 -0.11710892 +1 1.65196663 +1
F 2.94745777 +1 0.98768294 +1 2.38142220 +1
F 3.42727988 +1 -1.07488603 +1 2.50233328 +1
F 4.16200720 +1 0.07880120 +1 0.89650139 +1
O 1.33441626 +1 0.65995767 +1 0.37054625 +1
Ag -0.38059938 +1 0.97022945 +1 -0.71750669 +1
O -1.75044220 +1 -0.33673681 +1 0.39853842 +1
C -1.71010165 +1 -0.37360917 +1 1.65693787 +1
C -2.48516361 +1 0.67126512 +1 2.47323422 +1
F -3.54080700 +1 0.13451756 +1 3.08242032 +1
F -1.76626042 +1 1.23020915 +1 3.43738293 +1
F -2.97508659 +1 1.66836697 +1 1.74941595 +1
Ag 5.62552131 +1 0.35809772 +1 4.67141100 +1
O -1.58249997 +1 -4.06930661 +1 6.26836935 +1
O 3.60168259 +1 -0.17045156 +1 4.75395769 +1
C -1.95989177 +1 -2.88784573 +1 6.10300817 +1
C -1.79474068 +1 -2.32004791 +1 4.67593632 +1
F -1.87647666 +1 -0.99898290 +1 4.66066246 +1
F -0.60719281 +1 -2.65002688 +1 4.18730158 +1
F -2.70275127 +1 -2.76505997 +1 3.82383897 +1
O -2.40567136 +1 -2.09714097 +1 6.95984014 +1
Ag 4.22233493 +1 2.72510596 +1 5.49664211 +1
O 2.44948292 +1 1.72580793 +1 4.87504255 +1
C 2.55228402 +1 0.48710977 +1 4.70323850 +1
C 1.26882949 +1 -0.36262721 +1 4.49519894 +1
F 1.40921977 +1 -1.55598630 +1 5.06790102 +1
F 0.20044325 +1 0.16961330 +1 5.07658282 +1
F 0.94468052 +1 -0.58773140 +1 3.23696508 +1
Ag 0.62288091 +1 3.02941038 +1 4.64989201 +1
O -0.55006245 +1 1.82188972 +1 1.31175636 +1
O -1.66890030 +1 5.49848653 +1 3.04941178 +1
C 0.37825250 +1 2.21684755 +1 2.00587376 +1
C 1.37455139 +1 3.29312580 +1 1.43242107 +1
F 1.81352068 +1 3.04477841 +1 0.21000057 +1
F 2.45976977 +1 3.43807219 +1 2.18536605 +1
F 0.81972026 +1 4.50116415 +1 1.37056952 +1
O 0.66302709 +1 1.80760905 +1 3.18949126 +1
Ag 3.79438676 +1 -10.46913058 +1 1.01193157 +1
O -2.36625791 +1 7.11309652 +1 1.77861999 +1
C -2.40665049 +1 5.89502841 +1 2.12616688 +1
C -3.44427357 +1 4.99963931 +1 1.45488984 +1
F -3.03997896 +1 4.45808293 +1 0.31655401 +1
F -4.53676315 +1 5.70610674 +1 1.16112125 +1
F -3.86304629 +1 4.00137864 +1 2.21938243 +1
Ag 1.48413035 +1 8.72389752 +1 -5.22560826 +1
O -4.35141445 +1 5.27227188 +1 -1.68121744 +1
O 1.39433600 +1 8.95939307 +1 -3.19858304 +1
C -4.71071766 +1 6.36227480 +1 -1.21598263 +1
C -3.57313271 +1 7.38755295 +1 -0.94306715 +1
F -3.83044946 +1 8.20044916 +1 0.06973041 +1
F -3.37129381 +1 8.17202185 +1 -2.00035024 +1
F -2.40212498 +1 6.81855964 +1 -0.69612105 +1
O -5.85766555 +1 6.78136591 +1 -0.95548591 +1
Ag 4.15116946 +1 -7.04347845 +1 -7.26788837 +1
O -0.68234357 +1 9.80019959 +1 -3.37159638 +1
C 0.29405445 +1 9.35109148 +1 -2.74555652 +1
C 0.10478770 +1 9.21025607 +1 -1.21568488 +1
F 0.54794099 +1 8.05178933 +1 -0.74627454 +1
F -1.16308617 +1 9.30180036 +1 -0.83589853 +1
F 0.74373236 +1 10.15515915 +1 -0.53273444 +1
Tv 4.80400735 +1 -18.14252537 +1 -2.26462435 +1
Tv -1.95557370 +1 -1.15281345 +1 -14.06042929 +1
Tv -6.92109238 +1 -5.26099209 +1 3.39708820 +1