SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:10:50 2021
No. of days remaining = 364
Empirical Formula: C8 H36 N20 Ge4 F24 = 92 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Biguanidinium hexafluoro-germanium (NEQFUL)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1722.28596 KCAL/MOL = -7206.04446 KJ/MOL
H.o.F. per unit cell = -430.57149 KCAL, for 4 unit cells, unit cell = C2 H9 N5 Ge1 F6
TOTAL ENERGY = -16742.31638 EV
ELECTRONIC ENERGY = -57761552.95670 EV
CORE-CORE REPULSION = 57744810.64032 EV
VOLUME OF UNIT CELL = 802.382 CUBIC ANGSTROMS
DENSITY = 2.398 GRAMS/CC
A = 6.585 ANGSTROMS
B = 9.493 ANGSTROMS
C = 12.870 ANGSTROMS
ALPHA = 91.055 DEGREES
BETA = 87.995 DEGREES
GAMMA = 93.587 DEGREES
GRADIENT NORM = 5.32528 = 0.55520 PER ATOM
NO. OF FILLED LEVELS = 176
IONIZATION POTENTIAL = 10.226410 EV
HOMO LUMO ENERGIES (EV) = -10.226 -0.431
MOLECULAR WEIGHT = 1158.8280
Pressure required to constrain translation vectors
Tv( 93) Pressure: -0.02 GPa
Tv( 94) Pressure: -0.06 GPa
Tv( 95) Pressure: 0.05 GPa
SCF CALCULATIONS = 127
WALL-CLOCK TIME = 25 MINUTES AND 53.270 SECONDS
COMPUTATION TIME = 25 MINUTES AND 39.109 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Biguanidinium hexafluoro-germanium (NEQFUL)
Ge 0.08074556 +1 -0.04785922 +1 -0.15585193 +1
F -1.38901102 +1 -0.30391497 +1 0.21502594 +1
F -0.12578464 +1 1.46600246 +1 0.17112349 +1
F -0.36200625 +1 0.22024992 +1 -1.62481867 +1
F 1.53990211 +1 0.22781823 +1 -0.55084654 +1
F 0.27053767 +1 -1.55730892 +1 -0.48451643 +1
F 0.51364581 +1 -0.35250366 +1 1.31550692 +1
Ge -2.03130545 +1 -1.23972872 +1 -5.46960474 +1
F -1.65310013 +1 -2.03147576 +1 -6.74132020 +1
F -0.59067715 +1 -1.48230494 +1 -4.92713808 +1
F -2.49144073 +1 -2.60010266 +1 -4.82234552 +1
F -2.42560771 +1 -0.51021623 +1 -4.18961681 +1
F -3.45536013 +1 -1.01002787 +1 -6.02856712 +1
F -1.57579761 +1 0.08437247 +1 -6.15735092 +1
Ge -5.33341422 +1 -3.78161600 +1 0.41594055 +1
F -3.82272703 +1 -3.63444176 +1 0.08804461 +1
F -5.17880337 +1 -5.30314815 +1 0.17470062 +1
F -4.93125182 +1 -3.98257145 +1 1.90805888 +1
F -6.81146941 +1 -3.97384419 +1 0.76820177 +1
F -5.45719157 +1 -2.25637526 +1 0.68244636 +1
F -5.69626034 +1 -3.49495490 +1 -1.06316006 +1
Ge -6.16056482 +1 2.69795480 +1 2.54096923 +1
F -6.57550196 +1 3.50991698 +1 3.78270843 +1
F -7.57048339 +1 2.94942863 +1 1.93873448 +1
F -5.65907577 +1 4.03499960 +1 1.89947417 +1
F -5.75126814 +1 1.92363205 +1 1.28706909 +1
F -4.74724566 +1 2.46813805 +1 3.13334893 +1
F -6.63458782 +1 1.39028119 +1 3.23646694 +1
N 2.18649446 +1 1.54053753 +1 -2.88841244 +1
N 4.11687176 +1 0.25492437 +1 -3.19629562 +1
N 2.01211254 +1 -0.83245976 +1 -3.29317773 +1
N 0.43023635 +1 2.95269147 +1 -2.28751243 +1
N 0.04700501 +1 1.42149117 +1 -4.03050707 +1
C 2.73790744 +1 0.30117137 +1 -3.17649170 +1
C 0.83204833 +1 1.90934303 +1 -3.04697130 +1
H 2.85279937 +1 2.31806287 +1 -2.71113587 +1
H 4.62249586 +1 1.11374710 +1 -3.42484744 +1
H 4.56322947 +1 -0.56550629 +1 -3.59234348 +1
H 2.47514642 +1 -1.73601188 +1 -3.29635958 +1
H 1.02396977 +1 -0.84970686 +1 -3.07007132 +1
H 0.94909159 +1 3.19774136 +1 -1.45287999 +1
H -0.54105231 +1 3.23614819 +1 -2.28438320 +1
H -0.96643927 +1 1.43949625 +1 -3.93037218 +1
H 0.38529213 +1 0.74492104 +1 -4.70448839 +1
N -3.24240534 +1 -2.01563350 +1 -1.79257042 +1
N -4.90205301 +1 -0.43053308 +1 -1.35661518 +1
N -5.08969128 +1 -1.71622163 +1 -3.33393773 +1
N -1.26988188 +1 -3.00680623 +1 -2.53470431 +1
N -3.21777768 +1 -4.30175127 +1 -2.65329657 +1
C -4.43507560 +1 -1.43345857 +1 -2.17184410 +1
C -2.60775106 +1 -3.12646447 +1 -2.40917657 +1
H -2.83067710 +1 -1.72160028 +1 -0.88257030 +1
H -4.51178585 +1 -0.32686680 +1 -0.41944351 +1
H -5.89054820 +1 -0.20663612 +1 -1.38995173 +1
H -5.71151146 +1 -1.01340032 +1 -3.73510817 +1
H -4.65219030 +1 -2.32484609 +1 -4.01622071 +1
H -0.84203805 +1 -2.08442723 +1 -2.48905421 +1
H -0.73866957 +1 -3.69865546 +1 -3.04212480 +1
H -2.80337868 +1 -4.95784994 +1 -3.31872813 +1
H -4.20632249 +1 -4.44701788 +1 -2.48839650 +1
N -10.29250518 +1 -0.10570372 +1 -0.05186913 +1
N -12.21192689 +1 1.21221117 +1 0.19198362 +1
N -10.09839560 +1 2.26482954 +1 0.37637579 +1
N -8.57746261 +1 -1.64920357 +1 -0.45137950 +1
N -8.21645986 +1 -0.03142071 +1 1.20744454 +1
C -10.83576653 +1 1.14496431 +1 0.22500257 +1
C -8.98091012 +1 -0.53042601 +1 0.20974470 +1
H -10.95442186 +1 -0.82529868 +1 -0.40082966 +1
H -12.74012338 +1 0.37255348 +1 0.44204588 +1
H -12.66508156 +1 2.06439161 +1 0.50987637 +1
H -10.54945116 +1 3.17237928 +1 0.43863445 +1
H -9.10658672 +1 2.28165635 +1 0.17988261 +1
H -9.03698536 +1 -1.89891405 +1 -1.32114867 +1
H -7.60332028 +1 -1.92737636 +1 -0.41068897 +1
H -7.20400405 +1 -0.06922799 +1 1.12376928 +1
H -8.55064457 +1 0.70344283 +1 1.82183838 +1
N -2.11300021 +1 -1.81214589 +1 2.22026495 +1
N -0.34347565 +1 -3.26695354 +1 1.77952637 +1
N -0.13979121 +1 -1.80408009 +1 3.62402724 +1
N -4.06094378 +1 -0.55270436 +1 2.57129568 +1
N -2.00173258 +1 0.51269189 +1 2.88772613 +1
C -0.82472046 +1 -2.25307128 +1 2.55218390 +1
C -2.69735077 +1 -0.61228884 +1 2.64060749 +1
H -2.75274975 +1 -2.53459281 +1 1.83506883 +1
H -0.74799565 +1 -3.44110831 +1 0.86240520 +1
H 0.62820469 +1 -3.54654691 +1 1.85316055 +1
H 0.79476607 +1 -2.13865968 +1 3.83099723 +1
H -0.57986986 +1 -1.24605210 +1 4.34199766 +1
H -4.59592750 +1 -1.41127916 +1 2.61009425 +1
H -4.53787196 +1 0.22738070 +1 3.00006487 +1
H -2.42723302 +1 1.26184264 +1 3.42924216 +1
H -0.99266122 +1 0.54542859 +1 2.83123913 +1
Tv 2.82397961 +1 -5.09767305 +1 3.06629724 +1
Tv 5.03828344 +1 6.45064003 +1 4.80864266 +1
Tv 9.20642491 +1 -0.86609389 +1 -8.95188200 +1