SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:44:58 2021
No. of days remaining = 364
Empirical Formula: C12 H48 N8 Mn4 Cl16 = 88 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,3-Propylenediammonium tetrachloro-manganese(ii) (PYDAMN03)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -482.36772 KCAL/MOL = -2018.22654 KJ/MOL
H.o.F. per unit cell = -120.59193 KCAL, for 4 unit cells, unit cell = C3 H12 N2 Mn1 Cl4
TOTAL ENERGY = -8815.66050 EV
ELECTRONIC ENERGY = -28310683.82241 EV
CORE-CORE REPULSION = 28301868.16191 EV
VOLUME OF UNIT CELL = 243.768 CUBIC ANGSTROMS
DENSITY = 1.859 GRAMS/CC
A = 17.300 ANGSTROMS
B = 3.614 ANGSTROMS
C = 3.901 ANGSTROMS
ALPHA = 91.697 DEGREES
BETA = 90.354 DEGREES
GAMMA = 90.291 DEGREES
VOLUME OF CLUSTER = 975.07110 ANGSTROMS**3 = 587.201 CM**3/MOLE
GRADIENT NORM = 32.58585 = 3.47366 PER ATOM
NO. OF FILLED LEVELS = 138
IONIZATION POTENTIAL = 8.605909 EV
HOMO LUMO ENERGIES (EV) = -8.606 -2.865
MOLECULAR WEIGHT = 1091.5648
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.04 GPa
Tv( 90) Pressure: -0.17 GPa
Tv( 91) Pressure: -0.04 GPa
SCF CALCULATIONS = 82
WALL-CLOCK TIME = 42 MINUTES AND 32.599 SECONDS
COMPUTATION TIME = 42 MINUTES AND 8.339 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,3-Propylenediammonium tetrachloro-manganese(ii) (PYDAMN03)
Mn 0.06830799 +1 0.02549970 +1 -0.07118195 +1
Cl 3.23465858 +1 0.33693948 +1 -0.01741846 +1
Cl 6.07655263 +1 1.64888793 +1 -0.21334201 +1
Cl -3.11344877 +1 -0.24199143 +1 -0.12756286 +1
Cl -0.37171438 +1 0.15109091 +1 -3.22747407 +1
Cl 0.48995320 +1 -0.06994356 +1 3.08099671 +1
Cl 4.42754339 +1 -2.47589581 +1 -0.91857897 +1
Cl 0.02051029 +1 -2.18688178 +1 -0.09838208 +1
Cl 0.11983041 +1 2.23669721 +1 -0.06795241 +1
Mn 5.25324600 +1 -0.41331161 +1 -0.57131162 +1
Mn 0.95024371 +1 8.54265860 +1 0.80887209 +1
Cl 0.58817297 +1 9.23593482 +1 -2.30934061 +1
Cl 1.30506382 +1 10.67186887 +1 1.29465939 +1
Cl 1.33831957 +1 8.02324229 +1 3.90543878 +1
Cl 4.03316973 +1 7.68438445 +1 0.73362705 +1
Cl -2.09707160 +1 9.55346149 +1 0.86206005 +1
Cl 0.58870368 +1 6.41679109 +1 0.31709256 +1
Mn 0.09644751 +1 9.23424533 +1 -4.49420607 +1
Cl 0.53005985 +1 7.02853800 +1 -4.57392174 +1
Cl -0.33946836 +1 11.43750914 +1 -4.42404099 +1
N -2.14163239 +1 1.86598413 +1 2.84918346 +1
C -1.33210184 +1 2.94724463 +1 3.53556760 +1
C -2.01032451 +1 4.29927021 +1 3.30657358 +1
C -1.07758321 +1 5.41470591 +1 3.78436138 +1
N -1.62681725 +1 6.74783792 +1 3.32049276 +1
N -3.99092959 +1 -6.06454356 +1 -3.46713310 +1
C -3.13807419 +1 -5.02545459 +1 -2.76841087 +1
C -3.37231075 +1 -3.66419884 +1 -3.42611491 +1
C -2.94272238 +1 -2.55469016 +1 -2.46506663 +1
N -3.43343915 +1 -1.22339178 +1 -2.99518287 +1
N -2.07080443 +1 -1.89658154 +1 2.80340438 +1
C -2.97794369 +1 -2.95811416 +1 2.21401214 +1
C -2.26469368 +1 -4.31107602 +1 2.26420053 +1
C -3.30238827 +1 -5.43272153 +1 2.20433115 +1
N -2.60520127 +1 -6.77325848 +1 2.34782863 +1
N -1.97613499 +1 7.24689891 +1 -1.43807354 +1
C -2.38888591 +1 6.11510546 +1 -2.35745302 +1
C -2.40634703 +1 4.79971480 +1 -1.58031236 +1
C -2.83150067 +1 3.68482006 +1 -2.53675953 +1
N -2.50352478 +1 2.34285746 +1 -1.91930565 +1
H -1.80482720 +1 0.93203428 +1 3.12605363 +1
H -3.14487102 +1 1.93189829 +1 3.11355127 +1
H -2.07647975 +1 1.94572307 +1 1.81944045 +1
H -0.28919889 +1 2.91751053 +1 3.13846768 +1
H -1.25527722 +1 2.70567858 +1 4.62530900 +1
H -2.27284029 +1 4.43416260 +1 2.23257396 +1
H -2.97982004 +1 4.34421176 +1 3.85453393 +1
H -0.03720112 +1 5.30247666 +1 3.39588065 +1
H -0.99167315 +1 5.42788023 +1 4.89967780 +1
H -1.52280501 +1 6.85844265 +1 2.29612657 +1
H -2.63743466 +1 6.82918185 +1 3.55183816 +1
H -1.13640241 +1 7.52596043 +1 3.78456210 +1
H -3.63555530 +1 -7.01462622 +1 -3.27870329 +1
H -4.96993279 +1 -6.02017877 +1 -3.14057259 +1
H -3.97953272 +1 -5.92683753 +1 -4.49646982 +1
H -2.06753631 +1 -5.33609898 +1 -2.83120454 +1
H -3.40212420 +1 -5.02614383 +1 -1.68226875 +1
H -2.79697138 +1 -3.59473009 +1 -4.38084844 +1
H -4.43959385 +1 -3.54122576 +1 -3.71150653 +1
H -1.83349827 +1 -2.51263908 +1 -2.35054913 +1
H -3.36268354 +1 -2.69972040 +1 -1.43898432 +1
H -3.37253564 +1 -1.18448346 +1 -4.03228926 +1
H -4.41468197 +1 -1.05663418 +1 -2.71964469 +1
H -2.85996476 +1 -0.44901976 +1 -2.62453416 +1
H -1.09490287 +1 -2.00926478 +1 2.47278248 +1
H -2.06605154 +1 -1.95129432 +1 3.83958353 +1
H -2.38889786 +1 -0.95464194 +1 2.53156480 +1
H -3.24068951 +1 -2.67346083 +1 1.16413228 +1
H -3.94102790 +1 -2.95496662 +1 2.77853188 +1
H -1.55318086 +1 -4.39473736 +1 1.41054740 +1
H -1.64197760 +1 -4.40465113 +1 3.18442741 +1
H -3.86885785 +1 -5.41642042 +1 1.23959041 +1
H -4.06394186 +1 -5.33972832 +1 3.01606609 +1
H -3.07144488 +1 -7.48982268 +1 1.77239908 +1
H -2.62352593 +1 -7.08673548 +1 3.33732354 +1
H -1.61318763 +1 -6.72465885 +1 2.05132869 +1
H -0.98182260 +1 7.49112181 +1 -1.59474113 +1
H -2.09242805 +1 6.99657186 +1 -0.43880746 +1
H -2.54383628 +1 8.09059182 +1 -1.62104200 +1
H -1.67126754 +1 6.07245571 +1 -3.21684642 +1
H -3.38784181 +1 6.34972773 +1 -2.79704651 +1
H -1.40572668 +1 4.59223021 +1 -1.14234824 +1
H -3.11147152 +1 4.85811187 +1 -0.71772357 +1
H -2.30474896 +1 3.75874231 +1 -3.52195139 +1
H -3.92429237 +1 3.72488748 +1 -2.76144543 +1
H -1.53449428 +1 2.06561936 +1 -2.15464539 +1
H -3.13897961 +1 1.61152274 +1 -2.27758335 +1
H -2.59474498 +1 2.36438748 +1 -0.88596799 +1
Tv -1.82409411 +1 -17.11934602 +1 -1.69709605 +1
Tv 4.32265884 +1 0.15055617 +1 -5.79025021 +1
Tv 6.06574740 +1 -1.07227652 +1 4.78879219 +1