SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 18:09:30 2021
No. of days remaining = 364
Empirical Formula: C12 H34 O20 Dy2 = 68 atoms
MERS=(1,1,1) SPARKLES CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dy Complex Sparkle (QQQEMM01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -528.44338 KCAL/MOL = -2211.00712 KJ/MOL
H.o.F. per unit cell = -264.22169 KCAL, for 2 unit cells, unit cell = C6 H17 O10 Dy1
TOTAL ENERGY = -7904.62059 EV
ELECTRONIC ENERGY = -29049540.16283 EV
CORE-CORE REPULSION = 29041635.54225 EV
VOLUME OF UNIT CELL = 632.535 CUBIC ANGSTROMS
DENSITY = 2.162 GRAMS/CC
A = 10.308 ANGSTROMS
B = 9.310 ANGSTROMS
C = 8.472 ANGSTROMS
ALPHA = 117.711 DEGREES
BETA = 114.584 DEGREES
GAMMA = 90.773 DEGREES
GRADIENT NORM = 13.24812 = 1.60657 PER ATOM
NO. OF FILLED LEVELS = 104
IONIZATION POTENTIAL = 12.355799 EV
HOMO LUMO ENERGIES (EV) = -12.356 0.239
MOLECULAR WEIGHT = 823.3886
Pressure required to constrain translation vectors
Tv( 69) Pressure: 0.11 GPa
Tv( 70) Pressure: -0.15 GPa
Tv( 71) Pressure: 0.59 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 2 MINUTES AND 50.812 SECONDS
COMPUTATION TIME = 2 MINUTES AND 48.868 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) SPARKLES CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dy Complex Sparkle (QQQEMM01)
Dy -0.08254563 +1 -0.10146960 +1 0.15199228 +1
O 2.28524380 +1 0.03267896 +1 0.34279184 +1
H 2.88700951 +1 0.77048833 +1 -0.00721160 +1
H 3.01623252 +1 -0.52987154 +1 0.79032586 +1
O 0.45976655 +1 0.09562476 +1 2.45214392 +1
H -0.10505854 +1 -0.07405010 +1 3.29874728 +1
H 1.29235505 +1 0.44606737 +1 2.96596166 +1
O -1.68929356 +1 -1.65678518 +1 -0.15373888 +1
O 0.23834829 +1 -2.28967967 +1 0.43533194 +1
C -0.93854358 +1 -2.63705432 +1 0.10950396 +1
C -1.37603382 +1 -4.04004853 +1 0.04751722 +1
H -2.35002005 +1 -4.21296990 +1 0.53308888 +1
H -0.63673684 +1 -4.73641066 +1 0.47242219 +1
H -1.53574878 +1 -4.35288216 +1 -1.01115660 +1
O 0.17865959 +1 -0.98121718 +1 -2.08496555 +1
O 0.75608066 +1 0.94204381 +1 -1.93480680 +1
C 0.63853461 +1 -0.04873162 +1 -2.82436280 +1
C 0.91857099 +1 -0.02291706 +1 -4.24882831 +1
H 1.06308605 +1 -1.02701840 +1 -4.67865313 +1
H 1.79557992 +1 0.60794746 +1 -4.49779075 +1
H 0.06469867 +1 0.44713619 +1 -4.79397868 +1
O 1.33755205 +1 -5.96851062 +1 2.94045045 +1
O 1.35146163 +1 -6.45573704 +1 5.01619182 +1
C 0.71667278 +1 -5.96703306 +1 4.03161620 +1
C -0.65242303 +1 -5.43200400 +1 4.18545871 +1
H -0.73904204 +1 -4.42706614 +1 3.74518243 +1
H -0.96026294 +1 -5.36282857 +1 5.24417749 +1
H -1.38662149 +1 -6.08052693 +1 3.66614102 +1
O -5.13043453 +1 -6.29642446 +1 -1.28371144 +1
Dy 4.53013300 +1 -3.67277481 +1 1.73184783 +1
O 2.16054444 +1 -3.78698996 +1 1.56575313 +1
H 1.55421646 +1 -4.51387440 +1 1.92961365 +1
H 1.43230561 +1 -3.22657117 +1 1.11240715 +1
O 3.98256239 +1 -3.88907169 +1 -0.56362643 +1
H 4.55141725 +1 -3.73092387 +1 -1.41041281 +1
H 3.14526758 +1 -4.23520600 +1 -1.07211927 +1
O -2.68323103 +1 -3.69077457 +1 -3.06434792 +1
C -3.43822084 +1 -2.71211268 +1 -3.31929112 +1
O -4.61187715 +1 -3.06364884 +1 -3.65386903 +1
O -4.55367877 +1 -4.37400951 +1 -1.12712129 +1
C -5.01861666 +1 -5.30595474 +1 -0.39207465 +1
C -5.32169723 +1 -5.34322175 +1 1.02747582 +1
H -5.47854874 +1 -4.34494184 +1 1.46524427 +1
H -6.20067985 +1 -5.98196148 +1 1.25118361 +1
H -4.48027828 +1 -5.81904228 +1 1.58602015 +1
O 3.10138745 +1 2.21626146 +1 -1.02980984 +1
C 3.73175444 +1 2.19999807 +1 -2.11616019 +1
O 3.10591262 +1 2.67082110 +1 -3.11414185 +1
C 5.10226264 +1 1.66228004 +1 -2.24400708 +1
H 5.18190026 +1 0.66400594 +1 -1.78628526 +1
H 5.42294039 +1 1.57650980 +1 -3.29758483 +1
H 5.82966831 +1 2.32080450 +1 -1.72640505 +1
C -3.01413743 +1 -1.30552850 +1 -3.23877036 +1
H -2.06521038 +1 -1.10950085 +1 -3.76296171 +1
H -3.77945768 +1 -0.60659604 +1 -3.61098214 +1
H -2.80808053 +1 -1.01483879 +1 -2.18225550 +1
O -4.36702396 +1 -1.86133617 +1 -0.23616633 +1
H -3.40583566 +1 -1.70440603 +1 -0.23500704 +1
H -4.46690196 +1 -2.77641492 +1 -0.57773059 +1
O -0.00437183 +1 -3.49935173 +1 -2.96548060 +1
H -0.96638423 +1 -3.65100924 +1 -2.97530884 +1
H 0.10119901 +1 -2.58418909 +1 -2.62673628 +1
O -1.26176343 +1 1.92281794 +1 -5.61176655 +1
H -2.02454225 +1 2.48966623 +1 -5.81316122 +1
H -0.89486260 +1 1.66740741 +1 -6.47797715 +1
O -6.35983437 +1 -0.37962327 +1 -1.25135558 +1
H -5.59641179 +1 -0.94793238 +1 -1.05485641 +1
H -6.72279787 +1 -0.12315111 +1 -0.38371326 +1
Tv 8.81965733 +1 1.57792317 +1 5.09791146 +1
Tv -4.08331356 +1 -3.10156750 +1 7.77028132 +1
Tv -3.24075864 +1 6.91823465 +1 -3.66154427 +1