SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:46:04 2021
No. of days remaining = 364
Empirical Formula: C12 H32 N4 Ge2 F8 = 58 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -642.19709 KCAL/MOL = -2686.95262 KJ/MOL
H.o.F. per unit cell = -321.09854 KCAL, for 2 unit cells, unit cell = C6 H16 N2 Ge1 F4
TOTAL ENERGY = -6561.66407 EV
ELECTRONIC ENERGY = -14917243.43557 EV
CORE-CORE REPULSION = 14910681.77150 EV
VOLUME OF UNIT CELL = 532.986 CUBIC ANGSTROMS
DENSITY = 1.650 GRAMS/CC
A = 8.085 ANGSTROMS
B = 6.826 ANGSTROMS
C = 10.858 ANGSTROMS
ALPHA = 91.371 DEGREES
BETA = 89.271 DEGREES
GAMMA = 117.156 DEGREES
GRADIENT NORM = 4.77996 = 0.62764 PER ATOM
NO. OF FILLED LEVELS = 82
IONIZATION POTENTIAL = 9.469810 EV
HOMO LUMO ENERGIES (EV) = -9.470 0.045
MOLECULAR WEIGHT = 529.5788
Pressure required to constrain translation vectors
Tv( 59) Pressure: 0.06 GPa
Tv( 60) Pressure: 0.07 GPa
Tv( 61) Pressure: 0.51 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 42.977 SECONDS
COMPUTATION TIME = 42.361 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL)
Ge -0.11472463 +1 0.21228940 +1 -0.03519341 +1
F -0.76928581 +1 -0.72089101 +1 -0.95078790 +1
F -0.03367357 +1 1.29220169 +1 -1.01570170 +1
F -1.33939451 +1 0.57992483 +1 0.67458043 +1
F 0.76758356 +1 0.85403933 +1 0.94412008 +1
N 0.09910407 +1 -1.65868030 +1 1.28978100 +1
N 1.82296713 +1 -0.67241609 +1 -0.85235789 +1
C -1.16111644 +1 -2.45236693 +1 1.28784069 +1
H -1.11548670 +1 -3.32725690 +1 1.95812326 +1
H -1.39150447 +1 -2.82413124 +1 0.27508061 +1
H -2.00417565 +1 -1.81343770 +1 1.60211465 +1
C 0.40457904 +1 -1.27235164 +1 2.69408081 +1
H 0.40395166 +1 -2.13370554 +1 3.38299624 +1
H -0.34300977 +1 -0.54362913 +1 3.04829724 +1
H 1.39801418 +1 -0.79607587 +1 2.76491040 +1
C 1.20754801 +1 -2.48823554 +1 0.73564521 +1
H 1.61351741 +1 -3.19889353 +1 1.49099535 +1
H 0.81802524 +1 -3.12515417 +1 -0.09413713 +1
C 2.34006085 +1 -1.58799195 +1 0.20654556 +1
H 3.17027932 +1 -2.22697220 +1 -0.17428541 +1
H 2.76416370 +1 -0.98083687 +1 1.03918400 +1
C 1.60843710 +1 -1.42566100 +1 -2.11793693 +1
H 1.12882840 +1 -0.76879261 +1 -2.86253004 +1
H 0.94012597 +1 -2.28752548 +1 -1.95476875 +1
H 2.55078789 +1 -1.81418760 +1 -2.54489299 +1
C 2.82434442 +1 0.39652210 +1 -1.11591864 +1
H 3.01037902 +1 0.99951785 +1 -0.21334470 +1
H 2.44836993 +1 1.09617540 +1 -1.88367280 +1
H 3.79114171 +1 -0.00602168 +1 -1.46334462 +1
Ge -4.75942785 +1 -4.24096606 +1 -4.17716243 +1
F -5.75411776 +1 -3.44483690 +1 -3.45642584 +1
F -4.70475146 +1 -5.29509012 +1 -3.16952929 +1
F -5.71739479 +1 -4.80714324 +1 -5.12677614 +1
F -3.59098478 +1 -4.71556644 +1 -4.92722693 +1
N -4.57273569 +1 -2.34308222 +1 -5.45989323 +1
N -3.21560145 +1 -3.06887361 +1 -2.97095957 +1
C -5.91243943 +1 -1.76502594 +1 -5.75826355 +1
H -5.86054144 +1 -0.88362354 +1 -6.41973586 +1
H -6.42110156 +1 -1.44974366 +1 -4.83189834 +1
H -6.54925382 +1 -2.52737896 +1 -6.23868445 +1
C -3.90153674 +1 -2.65638743 +1 -6.75050183 +1
H -3.89621655 +1 -1.80231233 +1 -7.44792268 +1
H -4.41527159 +1 -3.50115654 +1 -7.23877722 +1
H -2.85180800 +1 -2.95557976 +1 -6.58512418 +1
C -3.76746440 +1 -1.35180125 +1 -4.68892155 +1
H -3.33294721 +1 -0.56783145 +1 -5.34951487 +1
H -4.43117447 +1 -0.80832157 +1 -3.97468157 +1
C -2.64263413 +1 -2.05983316 +1 -3.90915715 +1
H -2.02990264 +1 -1.29910314 +1 -3.37151749 +1
H -1.95689008 +1 -2.57758199 +1 -4.61910948 +1
C -3.82843693 +1 -2.39371140 +1 -1.79589130 +1
H -4.35169034 +1 -3.13805365 +1 -1.17333098 +1
H -4.57499701 +1 -1.64819309 +1 -2.11657331 +1
H -3.08583837 +1 -1.86993844 +1 -1.16780195 +1
C -2.13063615 +1 -3.96486010 +1 -2.48459158 +1
H -1.66840287 +1 -4.51784913 +1 -3.31814128 +1
H -2.53804712 +1 -4.72514617 +1 -1.79499231 +1
H -1.33219663 +1 -3.41924370 +1 -1.95424420 +1
Tv -0.45159490 +1 -4.21336043 +1 6.88506958 +1
Tv -0.62242383 +1 6.78235589 +1 0.45151551 +1
Tv 10.76540577 +1 0.64253361 +1 1.26142963 +1