SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:20:49 2021
No. of days remaining = 364
Empirical Formula: H48 O32 Cs16 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hydroxide hydrate (CsOH H2O) (ICSD 280909)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2754.43084 KCAL/MOL = -11524.53864 KJ/MOL
H.o.F. per unit cell = -172.15193 KCAL, for 16 unit cells, unit cell = H3 O2 Cs1
TOTAL ENERGY = -10221.32135 EV
ELECTRONIC ENERGY = -17486531.83267 EV
CORE-CORE REPULSION = 17476310.51133 EV
VOLUME OF UNIT CELL = 309.766 CUBIC ANGSTROMS
DENSITY = 3.601 GRAMS/CC
A = 16.134 ANGSTROMS
B = 4.423 ANGSTROMS
C = 4.343 ANGSTROMS
ALPHA = 90.304 DEGREES
BETA = 89.316 DEGREES
GAMMA = 88.207 DEGREES
VOLUME OF CLUSTER = 1239.06405 ANGSTROMS**3 = 746.181 CM**3/MOLE
GRADIENT NORM = 25.67634 = 2.62058 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.451067 EV
HOMO LUMO ENERGIES (EV) = -10.451 -6.612
MOLECULAR WEIGHT = 2686.8464
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.54 GPa
Tv( 98) Pressure: 0.04 GPa
Tv( 99) Pressure: -0.20 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 3 MINUTES AND 41.645 SECONDS
COMPUTATION TIME = 3 MINUTES AND 39.678 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hydroxide hydrate (CsOH H2O) (ICSD 280909)
Cs 0.04980866 +1 0.15284405 +1 0.07760876 +1
Cs -3.45564674 +1 0.99290125 +1 -2.78883518 +1
Cs -7.39404709 +1 -0.78415752 +1 -4.23259018 +1
Cs 4.13564406 +1 -2.20150792 +1 0.02426570 +1
O -10.43372078 +1 1.46373154 +1 -4.03586165 +1
O -9.33289168 +1 0.57426168 +1 -1.45745807 +1
O 2.95195346 +1 0.51625342 +1 -2.11024184 +1
O -6.46756425 +1 0.35790875 +1 -1.56025848 +1
O -2.64767164 +1 2.63399047 +1 0.31533488 +1
O -0.92094384 +1 2.81865693 +1 -1.43930759 +1
O -5.19097460 +1 2.10259101 +1 -0.39332145 +1
O 1.75124722 +1 -1.62820217 +1 -2.11341139 +1
H 4.52036603 +1 0.51148358 +1 -1.42593080 +1
H -7.40327276 +1 0.44909203 +1 -1.39259973 +1
H -3.49735943 +1 2.43547509 +1 -0.06026740 +1
H 0.92523202 +1 -1.41221841 +1 -2.54327517 +1
H -10.35679033 +1 0.33481642 +1 -0.67362983 +1
H -9.60193197 +1 0.79675206 +1 -2.33680499 +1
H 2.47180370 +1 -2.91472261 +1 -2.95949374 +1
H -5.85364577 +1 1.34583838 +1 -0.92067406 +1
H -1.74976499 +1 2.71641243 +1 -0.68652703 +1
H -2.06391439 +1 1.88656480 +1 1.90182370 +1
H -5.70496687 +1 -1.16579278 +1 -1.64094984 +1
H 2.35451592 +1 -0.44855114 +1 -2.05528070 +1
Cs -0.65477146 +1 -1.25590574 +1 4.24427263 +1
Cs -4.23418655 +1 -0.32014392 +1 1.33993452 +1
Cs -8.18863123 +1 -2.15386814 +1 -0.12825344 +1
Cs 3.36846890 +1 -3.54850854 +1 4.16372383 +1
O -11.22095243 +1 0.13011016 +1 0.05181806 +1
O -10.02941536 +1 -0.75092858 +1 2.76827836 +1
O 2.16689739 +1 -0.80230614 +1 1.95751378 +1
O -7.35695398 +1 -0.77034684 +1 2.39611595 +1
O -3.28019995 +1 0.88589920 +1 4.44176517 +1
O -1.66107109 +1 1.61592287 +1 2.74224510 +1
O -6.15202760 +1 0.80513260 +1 3.83825117 +1
O 1.07725810 +1 -3.00192923 +1 2.13552549 +1
H 3.74622398 +1 -0.77457332 +1 2.65082493 +1
H -8.29211852 +1 -0.70627996 +1 2.61957647 +1
H -4.17916691 +1 0.88926277 +1 4.15611102 +1
H 0.20996901 +1 -2.81677711 +1 1.80067166 +1
H -11.06574613 +1 -1.02612492 +1 3.54744821 +1
H -10.35644134 +1 -0.56105401 +1 1.90572857 +1
H 1.72027055 +1 -4.25458937 +1 1.18639782 +1
H -6.74747955 +1 0.10845057 +1 3.15301347 +1
H -2.44422047 +1 1.26739079 +1 3.46677214 +1
H -2.76260921 +1 0.43571376 +1 5.99488263 +1
H -6.66672549 +1 -2.34079056 +1 2.37658494 +1
H 1.65069402 +1 -1.79240336 +1 2.09156313 +1
Cs 0.11063984 +1 4.32832049 +1 1.32436404 +1
Cs -3.42543130 +1 5.11692352 +1 -1.47852147 +1
Cs -7.35375550 +1 3.33903587 +1 -2.88509265 +1
Cs 4.20689480 +1 1.92904054 +1 1.38062277 +1
O -10.39168476 +1 5.62220358 +1 -2.71149720 +1
O -9.28207813 +1 4.75601855 +1 -0.00403508 +1
O 3.02097398 +1 4.67460462 +1 -0.86556544 +1
O -6.41730105 +1 4.47286244 +1 -0.19641160 +1
O -2.58718149 +1 6.69492358 +1 1.64604604 +1
O -0.95908758 +1 7.12083560 +1 -0.13840148 +1
O -5.14835525 +1 6.23398969 +1 0.94778129 +1
O 1.87274808 +1 2.51666906 +1 -0.70641771 +1
H 4.59115896 +1 4.68656778 +1 -0.14839984 +1
H -7.34796527 +1 4.58822675 +1 -0.03318483 +1
H -3.43530771 +1 6.50374759 +1 1.27528257 +1
H 1.04550098 +1 2.65658419 +1 -1.15487651 +1
H -10.34272238 +1 4.50318469 +1 0.74364810 +1
H -9.54070274 +1 4.98677990 +1 -0.88194189 +1
H 2.56408478 +1 1.20248539 +1 -1.52038979 +1
H -5.80296591 +1 5.48100274 +1 0.42195985 +1
H -1.76091327 +1 6.91589877 +1 0.65958441 +1
H -2.00584781 +1 6.04278450 +1 3.28189324 +1
H -5.64564922 +1 2.96135343 +1 -0.30211673 +1
H 2.46418576 +1 3.68424310 +1 -0.76359008 +1
Cs -0.60139123 +1 2.92087102 +1 5.48158673 +1
Cs -4.19882723 +1 3.79254337 +1 2.69746849 +1
Cs -8.09893306 +1 1.96259278 +1 1.20275012 +1
Cs 3.47376009 +1 0.57294839 +1 5.53647647 +1
O -11.22542200 +1 4.27854953 +1 1.42204803 +1
O -9.92559244 +1 3.36278388 +1 4.15159633 +1
O 2.20869801 +1 3.35030779 +1 3.23647986 +1
O -7.26598979 +1 3.24685231 +1 3.87227494 +1
O -3.32068949 +1 4.83323216 +1 5.65625721 +1
O -1.71061752 +1 5.92344060 +1 4.19049789 +1
O -6.16920871 +1 5.03634418 +1 5.12670281 +1
O 1.17055765 +1 1.13522255 +1 3.51096761 +1
H 3.75465547 +1 3.35203295 +1 3.98524989 +1
H -8.20550855 +1 3.26230737 +1 4.03884296 +1
H -4.21353830 +1 5.05210684 +1 5.40631468 +1
H 0.31107139 +1 1.23498255 +1 3.12560219 +1
H -10.99480564 +1 3.12346178 +1 4.91124676 +1
H -10.20739761 +1 3.59646848 +1 3.28542095 +1
H 1.80464487 +1 -0.14041573 +1 2.58876491 +1
H -6.71353478 +1 4.18625741 +1 4.51782999 +1
H -2.51736497 +1 5.42048127 +1 4.82442103 +1
H -2.86048937 +1 4.56052992 +1 7.27599311 +1
H -6.52989124 +1 1.70377111 +1 3.83584168 +1
H 1.70290249 +1 2.35033926 +1 3.39769070 +1
Tv 15.80860820 +1 -1.00267688 +1 3.06631128 +1
Tv -1.49673362 +1 -2.69797608 +1 8.29059998 +1
Tv 0.11386711 +1 8.26770522 +1 2.66185729 +1