SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:38:10 2021
No. of days remaining = 364
Empirical Formula: C12 H36 N4 Hf2 F12 = 66 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexamethylenediammonium hexafluoro-hafnium (RENPAB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1317.75289 KCAL/MOL = -5513.47810 KJ/MOL
H.o.F. per unit cell = -658.87645 KCAL, for 2 unit cells, unit cell = C6 H18 N2 Hf1 F6
TOTAL ENERGY = -8516.21937 EV
ELECTRONIC ENERGY = -15646844.41891 EV
CORE-CORE REPULSION = 15638328.19955 EV
VOLUME OF UNIT CELL = 695.820 CUBIC ANGSTROMS
DENSITY = 1.960 GRAMS/CC
A = 8.058 ANGSTROMS
B = 8.076 ANGSTROMS
C = 11.786 ANGSTROMS
ALPHA = 89.186 DEGREES
BETA = 65.131 DEGREES
GAMMA = 90.124 DEGREES
GRADIENT NORM = 16.10130 = 1.98193 PER ATOM
NO. OF FILLED LEVELS = 98
IONIZATION POTENTIAL = 11.818436 EV
HOMO LUMO ENERGIES (EV) = -11.818 0.694
MOLECULAR WEIGHT = 821.4040
Pressure required to constrain translation vectors
Tv( 67) Pressure: -0.02 GPa
Tv( 68) Pressure: 0.05 GPa
Tv( 69) Pressure: 0.17 GPa
SCF CALCULATIONS = 99
WALL-CLOCK TIME = 10 MINUTES AND 27.758 SECONDS
COMPUTATION TIME = 10 MINUTES AND 23.702 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexamethylenediammonium hexafluoro-hafnium (RENPAB)
Hf 0.18277639 +1 -0.12625683 +1 0.09211459 +1
F 0.93459844 +1 -1.83882580 +1 0.37281238 +1
F -0.39081794 +1 1.67667102 +1 0.15457690 +1
F -1.57711978 +1 -0.57941738 +1 -0.43297113 +1
F -0.38780854 +1 -0.29895000 +1 1.88842623 +1
F 0.57519997 +1 -0.32627193 +1 -1.74621817 +1
F 1.91100210 +1 0.60550345 +1 0.31250302 +1
Hf -3.29600052 +1 6.18303168 +1 0.87869543 +1
F -2.69907452 +1 4.39025618 +1 0.82543024 +1
F -3.93731930 +1 7.95461636 +1 0.76025398 +1
F -5.05721593 +1 5.61848083 +1 0.50228652 +1
F -3.75957481 +1 6.13185457 +1 2.70729103 +1
F -2.73718601 +1 6.30724434 +1 -0.92344391 +1
F -1.56195192 +1 6.71495357 +1 1.40707932 +1
N -7.99666671 +1 3.64273579 +1 -0.94864229 +1
C -6.48949568 +1 3.60691681 +1 -1.11233947 +1
C -6.03024765 +1 2.56509556 +1 -2.12640295 +1
C -4.49906198 +1 2.64549230 +1 -2.23060556 +1
H -8.46484237 +1 4.03344873 +1 -1.77946518 +1
H -8.38966346 +1 2.70487529 +1 -0.77969332 +1
H -8.22901410 +1 4.23814719 +1 -0.13863489 +1
H -6.03952402 +1 3.39738111 +1 -0.11162044 +1
H -6.15566300 +1 4.62490642 +1 -1.42468232 +1
H -6.49080984 +1 2.73870715 +1 -3.11928244 +1
H -6.33766262 +1 1.54330572 +1 -1.82466096 +1
H -4.18476794 +1 3.67175435 +1 -2.50517676 +1
H -4.03635056 +1 2.45192453 +1 -1.24269270 +1
C -3.97537941 +1 1.64242450 +1 -3.26064899 +1
C -2.44633770 +1 1.74069272 +1 -3.38387592 +1
C -1.98488493 +1 0.69991822 +1 -4.39973199 +1
N -0.48313036 +1 0.71758820 +1 -4.61869606 +1
H -0.17975351 +1 1.55224541 +1 -5.14140566 +1
H 0.03212013 +1 0.70261655 +1 -3.72564140 +1
H -0.20997086 +1 -0.11868135 +1 -5.15953242 +1
H -2.26901483 +1 -0.32358365 +1 -4.05406332 +1
H -2.48044021 +1 0.86705698 +1 -5.38479889 +1
H -2.15175329 +1 2.76497240 +1 -3.68828992 +1
H -1.97569414 +1 1.57216261 +1 -2.39348476 +1
H -4.45426747 +1 1.82182289 +1 -4.24328593 +1
H -4.27382738 +1 0.61465834 +1 -2.97224681 +1
N -10.59232942 +1 4.20622883 +1 5.52782543 +1
C -9.09355037 +1 4.22795155 +1 5.29585789 +1
C -8.64274087 +1 3.20089702 +1 4.26171592 +1
C -7.11531830 +1 3.30173005 +1 4.12722284 +1
H -11.11213549 +1 4.51045907 +1 4.69057911 +1
H -10.93164898 +1 3.26956050 +1 5.78082632 +1
H -10.82303921 +1 4.85145379 +1 6.29976804 +1
H -8.58964397 +1 4.04292050 +1 6.27388510 +1
H -8.81134929 +1 5.25706327 +1 4.96671942 +1
H -9.12494034 +1 3.38042129 +1 3.27930278 +1
H -8.93327007 +1 2.17289169 +1 4.55883476 +1
H -6.81930943 +1 4.33090704 +1 3.84062429 +1
H -6.62957093 +1 3.12116408 +1 5.10647236 +1
C -6.59430541 +1 2.30180773 +1 3.09307228 +1
C -5.06181380 +1 2.37178223 +1 3.00421148 +1
C -4.59900094 +1 1.35084726 +1 1.97118526 +1
N -3.09079050 +1 1.31890736 +1 1.81956098 +1
H -2.71407907 +1 2.22189785 +1 1.49724524 +1
H -2.61897778 +1 1.07899451 +1 2.70202217 +1
H -2.84385150 +1 0.60296942 +1 1.11844155 +1
H -4.93630841 +1 0.32634861 +1 2.25875544 +1
H -5.04151320 +1 1.57911439 +1 0.97141965 +1
H -4.74255668 +1 3.39778649 +1 2.72985778 +1
H -4.61251589 +1 2.17196559 +1 3.99836425 +1
H -7.04784212 +1 2.50625987 +1 2.10340585 +1
H -6.91818644 +1 1.27599971 +1 3.35760296 +1
Tv 7.97448177 +1 1.15434180 +1 0.11953541 +1
Tv 0.71191834 +1 -5.63496157 +1 5.74124701 +1
Tv 6.12045831 +1 -6.92191319 +1 -7.31712741 +1