SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 14:46:31 2021
No. of days remaining = 364
Empirical Formula: C12 H52 N8 O2 Pb3 Br14 = 91 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(tetrakis(Propane-1,3-diammonium) tetrakis(mu-2-bromo)-decabromo-tri-lead(ii) dihydrate) (CAKDIB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -705.14962 KCAL/MOL = -2950.34601 KJ/MOL
H.o.F. per unit cell = -705.14962 KCAL, for 1 unit cells, unit cell = C12 H52 N8 O2 Pb3 Br14
TOTAL ENERGY = -7667.13814 EV
ELECTRONIC ENERGY = -22701277.84424 EV
CORE-CORE REPULSION = 22693610.70609 EV
VOLUME OF UNIT CELL = 1108.244 CUBIC ANGSTROMS
DENSITY = 3.118 GRAMS/CC
A = 11.139 ANGSTROMS
B = 8.024 ANGSTROMS
C = 13.497 ANGSTROMS
ALPHA = 76.534 DEGREES
BETA = 98.705 DEGREES
GAMMA = 108.568 DEGREES
GRADIENT NORM = 4.86943 = 0.51045 PER ATOM
NO. OF FILLED LEVELS = 131
IONIZATION POTENTIAL = 9.755662 EV
HOMO LUMO ENERGIES (EV) = -9.756 -2.135
MOLECULAR WEIGHT = 2080.8512
Pressure required to constrain translation vectors
Tv( 92) Pressure: 0.08 GPa
Tv( 93) Pressure: 0.00 GPa
Tv( 94) Pressure: 0.15 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 7 MINUTES AND 13.090 SECONDS
COMPUTATION TIME = 7 MINUTES AND 2.307 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(tetrakis(Propane-1,3-diammonium) tetrakis(mu-2-bromo)-decabromo-tri-lead(ii) dihydrate) (CAKDIB)
Pb 0.00000000 +0 0.00000000 +0 0.00000000 +0
Br -1.19067984 +1 2.77918799 +1 0.12092962 +1
Br -1.04037985 +1 0.19810519 +1 -9.85098736 +1
Br -4.06142367 +1 -1.93192084 +1 4.70277634 +1
Br -1.87249143 +1 -1.18808977 +1 -1.95415158 +1
Br -1.37399467 +1 -0.74397119 +1 2.33244462 +1
Br 1.67905461 +1 1.47012456 +1 -2.10885500 +1
Br -4.75259233 +1 1.57255435 +1 -2.97918845 +1
Br -2.02875360 +1 -9.55798196 +1 -2.24680009 +1
Br 2.02374303 +1 1.20860105 +1 1.77768272 +1
Br 0.87917294 +1 -4.79529140 +1 -6.80939593 +1
Pb -3.34680300 +0 -6.82167100 +0 -2.17659400 +0
Br -1.43587781 +1 -5.67770816 +1 -0.23392820 +1
Br -1.91940501 +1 -5.99648583 +1 -4.45294091 +1
Br -0.93786523 +1 0.19655498 +1 -5.95181203 +1
Br -4.73334702 +1 -4.29766288 +1 -2.34364772 +1
Pb -2.01065600 +0 5.58027300 +0 0.62837900 +0
N 2.32879595 +1 -0.14231727 +1 -4.82062007 +1
N 0.05644827 +1 -4.01555684 +1 -2.64128293 +1
C 2.41391046 +1 -1.62007691 +1 -4.48674549 +1
C 1.16241387 +1 -2.05812404 +1 -3.72729860 +1
C 1.33367274 +1 -3.50617318 +1 -3.27842464 +1
N -5.63049899 +1 -6.70458805 +1 2.62932647 +1
N -3.36334176 +1 -2.79884611 +1 0.47910418 +1
C -5.68006184 +1 -5.21684236 +1 2.34217036 +1
C -4.46507869 +1 -4.79488831 +1 1.51661860 +1
C -4.62245953 +1 -3.32461343 +1 1.13803534 +1
N -1.02893982 +1 -2.64492435 +1 -8.33602893 +1
N -4.79603410 +1 -4.44154199 +1 -5.75802965 +1
C -2.54055677 +1 -2.64400994 +1 -8.26255158 +1
C -2.94437892 +1 -3.45831506 +1 -7.03740241 +1
C -4.44300797 +1 -3.74830110 +1 -7.05928587 +1
N -2.15692191 +1 -4.45593390 +1 6.03591726 +1
N 1.48453646 +1 -2.18804073 +1 3.62003837 +1
C -0.67203270 +1 -4.17012425 +1 6.07877030 +1
C -0.32569518 +1 -3.26568571 +1 4.89857093 +1
C 1.16778146 +1 -2.94328955 +1 4.89618508 +1
O -4.36079333 +1 -1.87239299 +1 -4.67103207 +1
O -5.03818021 +1 -0.80723792 +1 -0.62409961 +1
H -3.52503955 +1 -1.39053119 +1 -4.61231079 +1
H -4.67336295 +1 -1.89968890 +1 -3.75513106 +1
H -4.69419752 +1 -0.75667817 +1 -1.52813961 +1
H -5.84957300 +1 -1.32158369 +1 -0.72326098 +1
H 2.79694844 +1 0.05154896 +1 -5.72094885 +1
H 1.34244500 +1 0.16803703 +1 -4.88726203 +1
H 0.20151024 +1 -5.00404207 +1 -2.35468689 +1
H -0.73356335 +1 -3.95213957 +1 -3.30735613 +1
H 3.33798315 +1 -1.80562461 +1 -3.89099743 +1
H 2.52166566 +1 -2.20263389 +1 -5.43224041 +1
H 0.98260846 +1 -1.39676144 +1 -2.85434871 +1
H 0.26237347 +1 -1.95795380 +1 -4.37611304 +1
H 2.16683584 +1 -3.60430294 +1 -2.54394362 +1
H 1.58736086 +1 -4.16932142 +1 -4.14171660 +1
H -4.65225834 +1 -7.03915497 +1 2.69326771 +1
H -6.10169079 +1 -7.24714806 +1 1.88370308 +1
H -2.56184187 +1 -2.84551690 +1 1.13138629 +1
H -3.12039052 +1 -3.34346650 +1 -0.36728074 +1
H -5.70643158 +1 -4.66017449 +1 3.30997423 +1
H -6.63493774 +1 -4.97925442 +1 1.81645662 +1
H -3.52813046 +1 -4.95205068 +1 2.09733989 +1
H -4.36702651 +1 -5.42614774 +1 0.60943438 +1
H -4.83691391 +1 -2.69892466 +1 2.03900658 +1
H -5.47866915 +1 -3.18425892 +1 0.43629840 +1
H -0.67795266 +1 -3.62346134 +1 -8.31474047 +1
H -0.62242202 +1 -2.13280140 +1 -7.53036392 +1
H -4.25772928 +1 -5.31895635 +1 -5.65014363 +1
H -5.80010433 +1 -4.67123733 +1 -5.72159130 +1
H -2.95073345 +1 -3.08006145 +1 -9.20485287 +1
H -2.91092489 +1 -1.59238266 +1 -8.20652782 +1
H -2.37922083 +1 -4.42108342 +1 -7.00773580 +1
H -2.65560537 +1 -2.91960948 +1 -6.10611081 +1
H -4.71431249 +1 -4.40116378 +1 -7.92117731 +1
H -5.04746068 +1 -2.81429572 +1 -7.14900224 +1
H -2.40308461 +1 -5.03150303 +1 5.20814697 +1
H -2.45931671 +1 -4.95743307 +1 6.88623289 +1
H 2.48296431 +1 -1.92926873 +1 3.57926868 +1
H 1.26564623 +1 -2.80141482 +1 2.80872163 +1
H -0.11150875 +1 -5.13414051 +1 6.05184888 +1
H -0.42539883 +1 -3.67862863 +1 7.05157495 +1
H -0.62612860 +1 -3.74449430 +1 3.93897921 +1
H -0.91539661 +1 -2.31923545 +1 4.95527564 +1
H 1.79150647 +1 -3.86934115 +1 4.92799953 +1
H 1.44663007 +1 -2.32306340 +1 5.77927008 +1
H 2.79316161 +1 0.43366673 +1 -4.09594567 +1
H -0.19226537 +1 -3.47189204 +1 -1.79720985 +1
H -6.11116598 +1 -6.91049932 +1 3.52065109 +1
H -3.53012528 +1 -1.81202603 +1 0.19080930 +1
H -0.69920249 +1 -2.20271773 +1 -9.20857433 +1
H -4.57151132 +1 -3.79827027 +1 -4.96885708 +1
H -2.68407041 +1 -3.56315056 +1 5.97324029 +1
H 0.92941402 +1 -1.31824495 +1 3.55459145 +1
Tv 4.03669957 +1 8.56390518 +1 -5.86902875 +1
Tv 6.15727345 +1 -4.05820451 +1 3.16270791 +1
Tv 1.20397054 +1 5.25540845 +1 12.37362561 +1