SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:38:32 2021
No. of days remaining = 364
Empirical Formula: H20 O40 As12 = 72 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
H5As3O10
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1828.45148 KCAL/MOL = -7650.24099 KJ/MOL
H.o.F. per unit cell = -457.11287 KCAL, for 4 unit cells, unit cell = H5 O10 As3
TOTAL ENERGY = -13622.85352 EV
ELECTRONIC ENERGY = -41457228.19712 EV
CORE-CORE REPULSION = 41443605.34360 EV
VOLUME OF UNIT CELL = 213.161 CUBIC ANGSTROMS
DENSITY = 3.037 GRAMS/CC
A = 4.898 ANGSTROMS
B = 5.998 ANGSTROMS
C = 7.549 ANGSTROMS
ALPHA = 79.102 DEGREES
BETA = 82.738 DEGREES
GAMMA = 97.655 DEGREES
VOLUME OF CLUSTER = 852.64486 ANGSTROMS**3 = 513.474 CM**3/MOLE
GRADIENT NORM = 4.86932 = 0.57385 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 10.019714 EV
HOMO LUMO ENERGIES (EV) = -10.020 -1.103
MOLECULAR WEIGHT = 1559.1932
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.07 GPa
Tv( 74) Pressure: -0.02 GPa
Tv( 75) Pressure: -0.00 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 7 MINUTES AND 41.305 SECONDS
COMPUTATION TIME = 7 MINUTES AND 38.686 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
H5As3O10
As -0.02047407 +1 -0.05385115 +1 0.08864887 +1
O -2.59493345 +1 -1.71967822 +1 -0.92833037 +1
O 1.68292513 +1 0.35543197 +1 0.29982861 +1
O -4.17830729 +1 -6.13213494 +1 -2.56131857 +1
O -2.56506039 +1 -4.12770297 +1 -1.63573696 +1
O 0.03401962 +1 -1.60826643 +1 -0.64467256 +1
O -3.43826442 +1 0.68590921 +1 1.41356070 +1
O -0.84741393 +1 0.01187866 +1 1.45694903 +1
As -2.54761161 +1 -5.70226402 +1 -2.17671986 +1
O -1.04538589 +1 -2.36965329 +1 -2.92316517 +1
O -0.71083169 +1 1.12742688 +1 -0.94366846 +1
As -1.23695217 +1 -2.86329675 +1 -1.06931086 +1
H 0.88788012 +1 -3.72784578 +1 -1.66674887 +1
H -3.44106972 +1 -2.12211883 +1 -0.58456343 +1
H 2.11895117 +1 -0.09267453 +1 1.07335387 +1
H -4.57831089 +1 -5.68314064 +1 -3.38198083 +1
H -2.44820723 +1 0.41108974 +1 1.44071798 +1
O 0.00126605 +1 -4.09319874 +1 -1.39537958 +1
As 0.71893933 +1 4.51570578 +1 -1.59043179 +1
O -1.95585557 +1 2.71796178 +1 -2.46251639 +1
O 2.42849757 +1 4.89465199 +1 -1.38379641 +1
O -3.34753777 +1 -1.62345528 +1 -4.28494641 +1
O -1.79639246 +1 0.36866341 +1 -3.30934018 +1
O 0.72481845 +1 2.95044617 +1 -2.29277450 +1
O -2.70701766 +1 5.18326954 +1 -0.22509793 +1
O -0.09333148 +1 4.60315436 +1 -0.21393400 +1
As -1.71837367 +1 -1.18739502 +1 -3.89106109 +1
O -0.33898505 +1 2.19630744 +1 -4.53516762 +1
O 0.09258295 +1 5.69318668 +1 -2.66959679 +1
As -0.53474995 +1 1.67333872 +1 -2.68990430 +1
H 1.60853940 +1 0.85998736 +1 -3.31974316 +1
H -2.73775733 +1 2.26973434 +1 -2.03737438 +1
H 2.84762616 +1 4.47165310 +1 -0.58607737 +1
H -3.74561759 +1 -1.15091003 +1 -5.09079546 +1
H -1.71207223 +1 4.93165614 +1 -0.20279957 +1
O 0.73652504 +1 0.47246516 +1 -3.03693952 +1
As 5.64616668 +1 -1.39633491 +1 1.37117990 +1
O 2.90175595 +1 -3.17602415 +1 0.48403900 +1
O 7.36800908 +1 -1.04162336 +1 1.52384975 +1
O 1.48986393 +1 -7.53165337 +1 -1.33388355 +1
O 3.04815982 +1 -5.52173708 +1 -0.33731920 +1
O 5.60819950 +1 -2.96444240 +1 0.67536234 +1
O 2.23082992 +1 -0.72178283 +1 2.71883732 +1
O 4.85082705 +1 -1.28339765 +1 2.75656219 +1
As 3.10739827 +1 -7.07684272 +1 -0.91520220 +1
O 4.54889731 +1 -3.71611312 +1 -1.57558459 +1
O 4.96644842 +1 -0.22448425 +1 0.32428745 +1
As 4.32506714 +1 -4.21762243 +1 0.27440145 +1
H 6.44086677 +1 -5.02821048 +1 -0.44061862 +1
H 2.13614767 +1 -3.61334826 +1 0.95330659 +1
H 7.80417617 +1 -1.45666476 +1 2.31655887 +1
H 1.09936389 +1 -7.07126507 +1 -2.14869173 +1
H 3.23142914 +1 -0.91524647 +1 2.76252946 +1
O 5.60075890 +1 -5.41649108 +1 -0.07421670 +1
As 6.36572064 +1 3.12691991 +1 -0.28419322 +1
O 3.71338703 +1 1.35167453 +1 -1.19647031 +1
O 8.05414872 +1 3.51875243 +1 -0.07065225 +1
O 2.31414731 +1 -3.00940478 +1 -3.00580366 +1
O 3.85966348 +1 -0.99527065 +1 -2.03490259 +1
O 6.39053337 +1 1.58112962 +1 -1.03513758 +1
O 2.96121056 +1 3.84171068 +1 1.04255209 +1
O 5.55040024 +1 3.18047792 +1 1.09280122 +1
As 3.93132686 +1 -2.55606081 +1 -2.59755286 +1
O 5.32015599 +1 0.81269002 +1 -3.28087932 +1
O 5.70876820 +1 4.32075560 +1 -1.32926383 +1
As 5.13353404 +1 0.30883418 +1 -1.43087931 +1
H 7.24460107 +1 -0.51658205 +1 -2.14559813 +1
H 2.95336802 +1 0.91350228 +1 -0.72032819 +1
H 8.49215753 +1 3.08037573 +1 0.70860529 +1
H 1.91991221 +1 -2.56138001 +1 -3.82656970 +1
H 3.94608388 +1 3.55828771 +1 1.07216487 +1
O 6.40133426 +1 -0.89624265 +1 -1.77746259 +1
Tv 1.56791604 +1 9.06856231 +1 -3.35375145 +1
Tv 11.39557802 +1 -2.75902801 +1 2.53373604 +1
Tv 2.55262453 +1 -1.93817631 +1 -6.83437056 +1