SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 16:40:40 2021
No. of days remaining = 364
Empirical Formula: C16 H64 N8 Cr2 Cl14 = 104 atoms
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis(Dimethylammonium) hexachloro-chromium chloride (FAMVUK10)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -782.84063 KCAL/MOL = -3275.40519 KJ/MOL
H.o.F. per unit cell = -391.42031 KCAL, for 2 unit cells, unit cell = C8 H32 N4 Cr1 Cl7
TOTAL ENERGY = -8616.60591 EV
ELECTRONIC ENERGY = -26504676.43818 EV
CORE-CORE REPULSION = 26496059.83226 EV
VOLUME OF UNIT CELL = 965.417 CUBIC ANGSTROMS
DENSITY = 1.667 GRAMS/CC
A = 8.352 ANGSTROMS
B = 9.706 ANGSTROMS
C = 11.915 ANGSTROMS
ALPHA = 91.191 DEGREES
BETA = 90.718 DEGREES
GAMMA = 91.059 DEGREES
GRADIENT NORM = 4.91597 = 0.48205 PER ATOM
(SZ) = 3.000000
(S**2) = 13.044479
NO. OF ALPHA ELECTRONS = 142
NO. OF BETA ELECTRONS = 136
IONIZATION POTENTIAL = 6.742610 EV
ALPHA SOMO LUMO (EV) = -6.743 -0.153
BETA SOMO LUMO (EV) = -8.792 -0.047
MOLECULAR WEIGHT = 969.0692
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.04 GPa
Tv( 106) Pressure: 0.03 GPa
Tv( 107) Pressure: -0.01 GPa
SCF CALCULATIONS = 12
WALL-CLOCK TIME = 6 MINUTES AND 14.469 SECONDS
COMPUTATION TIME = 6 MINUTES AND 6.465 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis(Dimethylammonium) hexachloro-chromium chloride (FAMVUK10)
Cr 0.01839058 +1 -0.36978093 +1 0.04163291 +1
Cl 2.28620427 +1 -0.29102792 +1 0.06819059 +1
Cl -0.08774713 +1 1.92962922 +1 -0.09546485 +1
Cl -0.02324479 +1 -0.61158318 +1 2.31912858 +1
Cl 0.00941306 +1 -2.65782428 +1 -0.00021529 +1
Cl -2.30076518 +1 -0.47534640 +1 -0.01258744 +1
Cl 0.05407538 +1 -0.18703829 +1 -2.29529597 +1
Cr -4.50401911 +1 -6.35481353 +1 1.78465535 +1
Cl -4.89912630 +1 -4.51760843 +1 3.08622119 +1
Cl -2.63301089 +1 -6.86663392 +1 3.05811579 +1
Cl -3.27758748 +1 -5.11764209 +1 0.26585747 +1
Cl -6.34299887 +1 -5.94387266 +1 0.51525728 +1
Cl -4.06532832 +1 -8.19808673 +1 0.44113658 +1
Cl -5.72099181 +1 -7.65189615 +1 3.23629301 +1
Cl 1.87647861 +1 -4.71979907 +1 4.38767395 +1
Cl -0.15002075 +1 -7.14853108 +1 -2.69902896 +1
N -0.36402285 +1 -1.09873660 +1 6.58849173 +1
C 0.46717706 +1 -1.97353365 +1 5.69931826 +1
C -1.37317066 +1 -0.33071357 +1 5.78634715 +1
H -0.15471919 +1 -2.77089504 +1 5.25428500 +1
H -0.89476837 +1 0.20068736 +1 4.93809432 +1
N -2.41968900 +1 -2.84138550 +1 2.21577965 +1
C -1.54382909 +1 -3.71020738 +1 3.06826048 +1
C -3.07192746 +1 -1.76327566 +1 3.02713614 +1
H -0.71774828 +1 -3.12048083 +1 3.50462028 +1
H -3.61381916 +1 -2.19036906 +1 3.88871645 +1
N -1.62293800 +1 -2.77034535 +1 -2.77776607 +1
C -3.10188729 +1 -2.65463226 +1 -2.55641101 +1
C -1.12601821 +1 -4.16417862 +1 -2.54129629 +1
H -3.66768307 +1 -3.22502779 +1 -3.31325047 +1
H -1.39120233 +1 -4.51467928 +1 -1.52725816 +1
N -4.96331545 +1 -6.52125067 +1 -2.37188181 +1
C -5.49651790 +1 -5.19090619 +1 -2.81912165 +1
C -3.51377234 +1 -6.68433531 +1 -2.71618303 +1
H -5.11332847 +1 -4.37631762 +1 -2.17763962 +1
H -3.34178388 +1 -6.53607943 +1 -3.79565064 +1
N 3.99063540 +1 -3.71121550 +1 2.19316343 +1
C 2.75847175 +1 -3.37712332 +1 1.51222589 +1
C 4.59662165 +1 -3.05157349 +1 3.50541504 +1
H 4.55241925 +1 -4.43014284 +1 1.76684966 +1
H 2.83918179 +1 -3.78775995 +1 4.23053425 +1
H 5.43573489 +1 -3.63158518 +1 3.85437239 +1
H 3.79786914 +1 -2.97459398 +1 4.26686323 +1
H 2.98737109 +1 -2.93207347 +1 0.52539342 +1
H 4.90407972 +1 -2.05233064 +1 3.20668319 +1
H 2.16896874 +1 -2.63617378 +1 2.07244174 +1
N 3.44597022 +1 -3.99026740 +1 -2.52774283 +1
C 2.72523939 +1 -2.72269606 +1 -2.16856611 +1
C 2.76156788 +1 -4.68863518 +1 -3.66594871 +1
H 3.46445642 +1 -4.62355024 +1 -1.68368960 +1
H 4.44043446 +1 -3.79374327 +1 -2.76966963 +1
H 3.27708525 +1 -5.63881987 +1 -3.89870071 +1
H 2.74290866 +1 -4.06104216 +1 -4.57422763 +1
H 1.84229056 +1 -2.94866012 +1 -1.54313034 +1
H 1.71409316 +1 -4.94390148 +1 -3.40743819 +1
H 2.36388672 +1 -2.17391612 +1 -3.05219926 +1
N -0.93350604 +1 -7.19807450 +1 0.18772708 +1
C -0.44749363 +1 -8.61613957 +1 0.17739535 +1
C 0.15628779 +1 -6.24389849 +1 0.56895767 +1
H -1.72557825 +1 -7.11610319 +1 0.86315321 +1
H -1.29968602 +1 -6.94660149 +1 -0.76939917 +1
H -0.20370660 +1 -5.20119303 +1 0.48643684 +1
H 1.02212380 +1 -6.34473470 +1 -0.11964131 +1
H -0.31142124 +1 -8.98662621 +1 1.20435356 +1
H 0.48808000 +1 -6.41731754 +1 1.60477739 +1
H 0.50230747 +1 -8.72253186 +1 -0.37855379 +1
N -0.76666366 +1 -6.93700165 +1 -5.60556135 +1
C 0.52696933 +1 -7.67664894 +1 -5.78792230 +1
C -1.93104781 +1 -7.86491533 +1 -5.77298554 +1
H -0.81830583 +1 -6.15677980 +1 -6.29580792 +1
H -0.79126571 +1 -6.50405319 +1 -4.63431348 +1
H -2.87766715 +1 -7.29404079 +1 -5.75005342 +1
H -1.96303531 +1 -8.60692765 +1 -4.94680488 +1
H 0.68658470 +1 -7.93091556 +1 -6.84766008 +1
H -1.87735788 +1 -8.41350607 +1 -6.72424052 +1
H 0.55291574 +1 -8.59932634 +1 -5.17974170 +1
H 0.24441131 +1 -0.42857458 +1 7.11417297 +1
H -0.85534391 +1 -1.69422748 +1 7.29924978 +1
H 0.93698015 +1 -1.38927246 +1 4.88570989 +1
H 1.27497857 +1 -2.44322433 +1 6.28948594 +1
H -2.14152133 +1 -1.00972209 +1 5.38025930 +1
H -1.86598979 +1 0.41676914 +1 6.43103736 +1
H -1.83915786 +1 -2.41434353 +1 1.45012980 +1
H -3.15930136 +1 -3.41473551 +1 1.74585996 +1
H -1.09799778 +1 -4.51400043 +1 2.45226595 +1
H -2.12040296 +1 -4.18782626 +1 3.88048471 +1
H -3.78616672 +1 -1.20238548 +1 2.39591431 +1
H -2.32458957 +1 -1.03491859 +1 3.38997017 +1
H -1.37563077 +1 -2.47364613 +1 -3.74899829 +1
H -1.13592589 +1 -2.11532716 +1 -2.11972147 +1
H -3.42084511 +1 -1.59762867 +1 -2.63215199 +1
H -3.38330654 +1 -3.00265395 +1 -1.54766367 +1
H -0.02499418 +1 -4.19566031 +1 -2.62668008 +1
H -1.53779064 +1 -4.86210584 +1 -3.28936086 +1
H -5.50585804 +1 -7.29381243 +1 -2.82593038 +1
H -5.09402833 +1 -6.61890692 +1 -1.33942278 +1
H -5.24072757 +1 -4.98990974 +1 -3.87290070 +1
H -6.60281293 +1 -5.17419660 +1 -2.73930355 +1
H -2.89149560 +1 -5.96639237 +1 -2.15854554 +1
H -3.17361852 +1 -7.70816163 +1 -2.45908902 +1
H 2.13040710 +1 -4.26065748 +1 1.31834947 +1
H 3.38788818 +1 -2.06081767 +1 -1.57945594 +1
H -1.19426237 +1 -9.25763512 +1 -0.33257766 +1
H 1.36804026 +1 -7.04267505 +1 -5.45002934 +1
Tv -5.98814165 +1 5.81410535 +1 0.30392702 +1
Tv 2.83781160 +1 3.12208547 +1 -8.74064539 +1
Tv 7.64572862 +1 7.37820445 +1 5.39284313 +1