SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:15:41 2021
No. of days remaining = 364
Empirical Formula: C16 H32 O8 Ge4 Cl8 = 68 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,4-Dioxane dichloro-germanium (DIOXGC03)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -997.89132 KCAL/MOL = -4175.17730 KJ/MOL
H.o.F. per unit cell = -249.47283 KCAL, for 4 unit cells, unit cell = C4 H8 O2 Ge1 Cl2
TOTAL ENERGY = -7270.86648 EV
ELECTRONIC ENERGY = -22459445.86323 EV
CORE-CORE REPULSION = 22452174.99675 EV
VOLUME OF UNIT CELL = 582.900 CUBIC ANGSTROMS
DENSITY = 2.639 GRAMS/CC
A = 11.145 ANGSTROMS
B = 7.650 ANGSTROMS
C = 6.839 ANGSTROMS
ALPHA = 88.456 DEGREES
BETA = 90.381 DEGREES
GAMMA = 89.841 DEGREES
GRADIENT NORM = 8.04163 = 0.97519 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 8.804795 EV
HOMO LUMO ENERGIES (EV) = -8.805 -1.071
MOLECULAR WEIGHT = 926.4080
Pressure required to constrain translation vectors
Tv( 69) Pressure: 0.48 GPa
Tv( 70) Pressure: 0.18 GPa
Tv( 71) Pressure: 0.20 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 7 MINUTES AND 16.068 SECONDS
COMPUTATION TIME = 7 MINUTES AND 9.511 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,4-Dioxane dichloro-germanium (DIOXGC03)
Ge -0.34916952 +1 -0.54197794 +1 -0.37040547 +1
Cl -3.10401524 +1 -5.83155201 +1 -0.59800013 +1
Cl -2.33640039 +1 -2.08882538 +1 -0.39673901 +1
Ge -1.13030061 +1 -4.28145640 +1 -0.56523181 +1
Ge -6.68500996 +1 -3.08500600 +1 -3.71110150 +1
Cl -8.66158881 +1 -4.63211626 +1 -3.75221387 +1
Cl -7.89387085 +1 -0.89368474 +1 -3.54931260 +1
Cl 1.62581486 +1 1.00590979 +1 -0.32634563 +1
Cl 0.85745121 +1 -2.73572961 +1 -0.52817433 +1
Ge -5.90677230 +1 0.65307621 +1 -3.51313571 +1
Cl -3.93209986 +1 2.20231322 +1 -3.47950745 +1
Cl -4.69962561 +1 -1.53713902 +1 -3.67981632 +1
O -1.31398526 +1 -4.24472965 +1 -5.37106278 +1
C -2.38995688 +1 -3.64973397 +1 -4.63655838 +1
C -0.04932176 +1 -4.10425246 +1 -4.71568379 +1
H 0.64383536 +1 -4.67629358 +1 -5.37537316 +1
H 0.22004252 +1 -3.02816225 +1 -4.72222280 +1
H -3.28738242 +1 -3.91490945 +1 -5.24417993 +1
H -2.23975073 +1 -2.55120412 +1 -4.64287595 +1
O -1.19175474 +1 -4.10310582 +1 -2.58761835 +1
C -2.45845214 +1 -4.23390213 +1 -3.24248592 +1
C -0.11464018 +1 -4.69224915 +1 -3.32293801 +1
H 0.78299182 +1 -4.42438065 +1 -2.71672702 +1
H -0.25875242 +1 -5.79109667 +1 -3.31952769 +1
H -3.14278597 +1 -3.65407714 +1 -2.57938934 +1
H -2.73966111 +1 -5.30622277 +1 -3.23360165 +1
O -6.65663492 +1 -3.25832829 +1 -1.68540938 +1
C -7.73676773 +1 -2.66922716 +1 -0.95275292 +1
C -5.39316491 +1 -3.11487986 +1 -1.02925563 +1
H -4.69535112 +1 -3.68025297 +1 -1.69042420 +1
H -5.12916630 +1 -2.03782274 +1 -1.02906278 +1
H -8.63104064 +1 -2.94468495 +1 -1.55924949 +1
H -7.59866720 +1 -1.56918010 +1 -0.96195554 +1
O -6.53323624 +1 -3.11973690 +1 1.09795008 +1
C -7.80052006 +1 -3.24893214 +1 0.44387831 +1
C -5.45818625 +1 -3.70966457 +1 0.36057991 +1
H -4.55774752 +1 -3.44782046 +1 0.96553346 +1
H -5.60772986 +1 -4.80808178 +1 0.36009176 +1
H -8.48055636 +1 -2.66508853 +1 1.10738770 +1
H -8.08461531 +1 -4.32078474 +1 0.45562521 +1
O -0.37459448 +1 -0.36954966 +1 -2.39372887 +1
C 0.70816605 +1 -0.95380749 +1 -3.12675746 +1
C -1.63899024 +1 -0.51646952 +1 -3.04795844 +1
H -2.33688700 +1 0.05030999 +1 -2.38760153 +1
H -1.89989421 +1 -1.59441786 +1 -3.04340877 +1
H 1.60109639 +1 -0.66994914 +1 -2.52182866 +1
H 0.57560757 +1 -2.05484416 +1 -3.11324062 +1
O -0.50001754 +1 -0.51280309 +1 -5.17719255 +1
C 0.76716538 +1 -0.37909108 +1 -4.52551783 +1
C -1.57758068 +1 0.07357089 +1 -4.43966424 +1
H -2.47677462 +1 -0.19606644 +1 -5.04258317 +1
H -1.43556699 +1 1.17253117 +1 -4.44364868 +1
H 1.44634362 +1 -0.96527821 +1 -5.18848563 +1
H 1.05146112 +1 0.69238778 +1 -4.54255308 +1
O -5.71872731 +1 0.61659042 +1 1.29228344 +1
C -4.64235998 +1 0.02267825 +1 0.55851052 +1
C -6.98446351 +1 0.47873634 +1 0.63888222 +1
H -7.67435205 +1 1.05688876 +1 1.29701572 +1
H -7.25824456 +1 -0.59610774 +1 0.65069732 +1
H -3.74498850 +1 0.29391623 +1 1.16398064 +1
H -4.78768481 +1 -1.07601519 +1 0.56955054 +1
O -5.84291025 +1 0.47214523 +1 -1.49121945 +1
C -4.57576848 +1 0.60159829 +1 -0.83813847 +1
C -6.92128433 +1 1.06000959 +1 -0.75674819 +1
H -7.81846523 +1 0.78504325 +1 -1.36076769 +1
H -6.78274828 +1 2.15948511 +1 -0.76609476 +1
H -3.89384018 +1 0.01724506 +1 -1.50008233 +1
H -4.29097624 +1 1.67308595 +1 -0.85166307 +1
Tv 10.91663887 +1 -2.18940109 +1 -0.49300344 +1
Tv 1.54058083 +1 7.48303889 +1 0.40040951 +1
Tv 0.21756366 +1 -0.22195864 +1 6.83202113 +1