SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 10:27:49 2021 No. of days remaining = 364 Empirical Formula: C24 H48 N8 O4 Mn2 Cl12 = 98 atoms MERS=(2,1,1) UHF MS=5 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF bis(2-(Ammoniomethyl)pyridinium) hexachloromanganate(ii) dihydrate (LIDQUL) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -641.96789 KCAL/MOL = -2685.99365 KJ/MOL H.o.F. per unit cell = -320.98395 KCAL, for 2 unit cells, unit cell = C12 H24 N4 O2 Mn1 Cl6 TOTAL ENERGY = -9944.46210 EV ELECTRONIC ENERGY = -37780613.24438 EV CORE-CORE REPULSION = 37770668.78228 EV VOLUME OF UNIT CELL = 489.411 CUBIC ANGSTROMS DENSITY = 1.778 GRAMS/CC A = 7.289 ANGSTROMS B = 10.427 ANGSTROMS C = 7.517 ANGSTROMS ALPHA = 83.826 DEGREES BETA = 112.348 DEGREES GAMMA = 72.942 DEGREES VOLUME OF CLUSTER = 978.82137 ANGSTROMS**3 = 589.460 CM**3/MOLE GRADIENT NORM = 10.26583 = 1.03701 PER ATOM (SZ) = 5.000000 (S**2) = 30.006140 NO. OF ALPHA ELECTRONS = 158 NO. OF BETA ELECTRONS = 148 IONIZATION POTENTIAL = 7.883920 EV ALPHA SOMO LUMO (EV) = -7.884 -2.266 BETA SOMO LUMO (EV) = -10.456 -2.266 MOLECULAR WEIGHT = 1048.0064 Pressure required to constrain translation vectors Tv( 99) Pressure: 0.32 GPa Tv( 100) Pressure: 0.31 GPa Tv( 101) Pressure: 0.04 GPa SCF CALCULATIONS = 23 WALL-CLOCK TIME = 11 MINUTES AND 30.414 SECONDS COMPUTATION TIME = 11 MINUTES AND 10.899 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,1,1) UHF MS=5 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF bis(2-(Ammoniomethyl)pyridinium) hexachloromanganate(ii) dihydrate (LIDQUL) Mn 0.42978678 +1 -0.08611425 +1 -0.07154862 +1 Cl 1.07524250 +1 -2.25846849 +1 0.63324827 +1 Cl -1.69023377 +1 -0.42142818 +1 0.96153537 +1 Cl -0.38871780 +1 -1.07440240 +1 -2.13141707 +1 Cl -0.20435654 +1 2.08287940 +1 -0.79610343 +1 Cl 2.54640177 +1 0.23949158 +1 -1.14567722 +1 Cl 1.30537608 +1 0.85360334 +1 1.98360013 +1 N -4.53436677 +1 -4.76711904 +1 -0.21862555 +1 N -1.89599191 +1 -3.48800071 +1 1.03575700 +1 C -4.02531399 +1 -3.49811153 +1 -0.18972626 +1 C -4.88024888 +1 -2.40965488 +1 -0.04801982 +1 C -6.25831484 +1 -2.61857019 +1 0.02005092 +1 C -6.76111043 +1 -3.91374488 +1 -0.03458808 +1 C -5.87257728 +1 -4.98623395 +1 -0.15096283 +1 C -2.54293594 +1 -3.31055372 +1 -0.31092537 +1 H -3.88574217 +1 -5.57984030 +1 -0.30108049 +1 H -1.84585194 +1 -4.49570600 +1 1.29028751 +1 H -2.42980710 +1 -2.97523338 +1 1.76977988 +1 H -0.92342287 +1 -3.09949225 +1 1.03765889 +1 H -4.47346164 +1 -1.38888646 +1 0.01574181 +1 H -6.93776652 +1 -1.75830747 +1 0.11560583 +1 H -7.83786421 +1 -4.09774071 +1 0.03561699 +1 H -6.22472518 +1 -6.03379892 +1 -0.18910086 +1 H -2.30968585 +1 -2.28456169 +1 -0.71597184 +1 H -2.08475384 +1 -4.02551742 +1 -1.04236921 +1 N 2.53360020 +1 -2.78189832 +1 -2.10036027 +1 N -0.15673552 +1 -4.07158008 +1 -3.36982813 +1 C 2.02709266 +1 -4.04649628 +1 -2.20291938 +1 C 2.88400182 +1 -5.12744718 +1 -2.38895994 +1 C 4.26386904 +1 -4.92224725 +1 -2.40279186 +1 C 4.76518101 +1 -3.63410841 +1 -2.24153865 +1 C 3.87572631 +1 -2.56696125 +1 -2.10015885 +1 C 0.54915597 +1 -4.26100081 +1 -2.05581957 +1 H 1.88123057 +1 -1.97059854 +1 -1.99573309 +1 H -0.20872139 +1 -3.06465567 +1 -3.61879804 +1 H 0.33165494 +1 -4.58697130 +1 -4.13119823 +1 H -1.13830285 +1 -4.44746921 +1 -3.32221768 +1 H 2.47111004 +1 -6.13956774 +1 -2.51840766 +1 H 4.93876548 +1 -5.78098562 +1 -2.53014310 +1 H 5.84687972 +1 -3.45282171 +1 -2.22854135 +1 H 4.22723289 +1 -1.52466577 +1 -1.97046276 +1 H 0.34941951 +1 -5.30153342 +1 -1.66570403 +1 H 0.10288974 +1 -3.57649819 +1 -1.28724228 +1 O -5.86499509 +1 0.37639871 +1 0.04360328 +1 H -6.64881485 +1 0.58154838 +1 0.56139421 +1 H -6.19647487 +1 0.33258954 +1 -0.86642404 +1 O -3.60868703 +1 -0.14633577 +1 -2.03469034 +1 H -2.66674663 +1 -0.31695937 +1 -2.15416911 +1 H -3.70276938 +1 0.02243576 +1 -1.08880504 +1 Mn 3.52070512 +1 4.46721832 +1 -4.87376740 +1 Cl 4.10733743 +1 2.28193666 +1 -4.16601977 +1 Cl 1.38851456 +1 4.14892521 +1 -3.86732157 +1 Cl 2.71811802 +1 3.48914524 +1 -6.94167411 +1 Cl 2.97417353 +1 6.65425092 +1 -5.56716737 +1 Cl 5.64916360 +1 4.76844302 +1 -5.94175530 +1 Cl 4.42857342 +1 5.39188093 +1 -2.82463995 +1 N -1.48513822 +1 -0.27056084 +1 -4.96461532 +1 N 1.15402901 +1 1.05408849 +1 -3.70242260 +1 C -0.97159736 +1 0.99638974 +1 -4.95918921 +1 C -1.82396601 +1 2.09459108 +1 -4.89836676 +1 C -3.20541770 +1 1.89826373 +1 -4.90826536 +1 C -3.71343016 +1 0.60523548 +1 -4.96466713 +1 C -2.82807632 +1 -0.47572224 +1 -4.97763849 +1 C 0.51242668 +1 1.19179629 +1 -5.05579239 +1 H -0.83915558 +1 -1.09022951 +1 -4.97968461 +1 H 1.23865826 +1 0.05136504 +1 -3.43467864 +1 H 0.59701171 +1 1.55731974 +1 -2.97816692 +1 H 2.11336638 +1 1.47419734 +1 -3.70261587 +1 H -1.41124429 +1 3.11473756 +1 -4.83963487 +1 H -3.87974567 +1 2.76719284 +1 -4.87541469 +1 H -4.79534683 +1 0.42983996 +1 -4.98703930 +1 H -3.18303037 +1 -1.52224852 +1 -5.00458224 +1 H 0.74227937 +1 2.21025091 +1 -5.48198060 +1 H 0.98480984 +1 0.46786569 +1 -5.76993383 +1 N 5.59476713 +1 1.74902440 +1 -6.89989090 +1 N 2.89709758 +1 0.48289178 +1 -8.18041478 +1 C 5.07884705 +1 0.49005507 +1 -7.03131437 +1 C 5.92612412 +1 -0.58546911 +1 -7.28377987 +1 C 7.30558075 +1 -0.37838029 +1 -7.33329399 +1 C 7.81642495 +1 0.90364313 +1 -7.15095126 +1 C 6.93524177 +1 1.96511207 +1 -6.93858245 +1 C 3.60129675 +1 0.29176841 +1 -6.86412121 +1 H 4.94775503 +1 2.55852297 +1 -6.75431250 +1 H 2.89671328 +1 1.48545328 +1 -8.45611197 +1 H 3.36192880 +1 -0.07264123 +1 -8.93012194 +1 H 1.90419877 +1 0.15191010 +1 -8.11932744 +1 H 5.50698634 +1 -1.59294099 +1 -7.43995915 +1 H 7.97892015 +1 -1.23010616 +1 -7.50382353 +1 H 8.89805725 +1 1.08223045 +1 -7.17090861 +1 H 7.29430834 +1 3.00140551 +1 -6.78784743 +1 H 3.38994132 +1 -0.74156636 +1 -6.46186855 +1 H 3.16693643 +1 0.98918551 +1 -6.09883781 +1 O -2.72885025 +1 4.88517337 +1 -4.94934615 +1 H -3.47553719 +1 5.14716545 +1 -4.40175858 +1 H -3.11756262 +1 4.78995071 +1 -5.83439212 +1 O -0.50774708 +1 4.21098359 +1 -7.04668283 +1 H 0.43549288 +1 4.00966215 +1 -7.08310533 +1 H -0.66390739 +1 4.45141665 +1 -6.12456837 +1 Tv 6.21995950 +1 9.09333600 +1 -9.54668780 +1 Tv 10.29287614 +1 -0.44906748 +1 1.60756473 +1 Tv -0.14517943 +1 2.82765855 +1 6.96333217 +1