SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:40:52 2021
No. of days remaining = 365
Empirical Formula: H36 O36 Rb36 = 108 atoms
MERS=(3,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium deuteriooxide (RbOD) (ICSD 60974)
h=-100.1 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3584.49768 KCAL/MOL = -14997.53829 KJ/MOL
H.o.F. per unit cell = -99.56938 KCAL, for 36 unit cells, unit cell = H1 O1 Rb1
TOTAL ENERGY = -11378.30771 EV
ELECTRONIC ENERGY = -8981769.32673 EV
CORE-CORE REPULSION = 8970391.01902 EV
VOLUME OF UNIT CELL = 319.286 CUBIC ANGSTROMS
DENSITY = 2.132 GRAMS/CC
A = 4.811 ANGSTROMS
B = 14.536 ANGSTROMS
C = 4.822 ANGSTROMS
ALPHA = 71.264 DEGREES
BETA = 88.893 DEGREES
GAMMA = 90.022 DEGREES
VOLUME OF CLUSTER = 2873.57068 ANGSTROMS**3 = 1730.504 CM**3/MOLE
GRADIENT NORM = 10.15064 = 0.97675 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 8.105042 EV
HOMO LUMO ENERGIES (EV) = -8.105 -2.439
MOLECULAR WEIGHT = 3689.1036
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.15 GPa
Tv( 110) Pressure: 0.13 GPa
Tv( 111) Pressure: 0.18 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 1 MINUTE AND 41.098 SECONDS
COMPUTATION TIME = 1 MINUTE AND 39.456 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium deuteriooxide (RbOD) (ICSD 60974)
h=-100.1 hr=dean
Rb -0.65234788 +1 0.44356134 +1 0.68441095 +1
Rb -5.12991482 +1 -0.36118651 +1 2.53449502 +1
Rb -8.07291673 +1 -3.60853502 +1 0.67560917 +1
Rb 1.44801179 +1 -0.22655305 +1 4.87157189 +1
O 3.24565443 +1 0.25678768 +1 1.10669265 +1
O -7.67808166 +1 -0.63210697 +1 0.90039294 +1
O -3.32158162 +1 -2.33188980 +1 1.14409991 +1
O -0.97341714 +1 -0.53705608 +1 3.34775305 +1
H 2.52772518 +1 0.55150284 +1 1.57427642 +1
H -8.39577116 +1 -0.30803106 +1 1.34696761 +1
H -2.70294354 +1 -1.65778692 +1 1.18116788 +1
H -1.76752146 +1 -0.31475172 +1 3.72212086 +1
Rb 0.58070240 +1 -1.93603323 +1 -3.29347475 +1
Rb -3.74928880 +1 -2.81257774 +1 -1.46115836 +1
Rb -6.69285568 +1 -6.09342083 +1 -3.22240500 +1
Rb 2.77690148 +1 -2.70703190 +1 0.94971558 +1
O 4.47650872 +1 -2.11670259 +1 -2.76516068 +1
O -6.17098797 +1 -3.09261161 +1 -3.02039841 +1
O -2.74597779 +1 -6.24529541 +1 -2.44438766 +1
O 0.27628972 +1 -2.98476291 +1 -0.64400524 +1
H 3.80020527 +1 -1.88021399 +1 -2.21194259 +1
H -6.91290257 +1 -2.81485866 +1 -2.58025372 +1
H -3.56876519 +1 -6.01422113 +1 -2.14853842 +1
H -0.44844978 +1 -2.73936953 +1 -0.15568483 +1
Rb 2.01751528 +1 -4.64122595 +1 -7.28676475 +1
Rb -2.38863771 +1 -5.32829560 +1 -5.28246469 +1
Rb -5.33847264 +1 -8.60545232 +1 -7.07901213 +1
Rb 4.10290028 +1 -5.17566064 +1 -2.94581839 +1
O 5.78430589 +1 -4.57821637 +1 -6.48929893 +1
O -4.92609441 +1 -5.55778223 +1 -6.80405866 +1
O -1.36066417 +1 -8.89761775 +1 -6.25150476 +1
O 1.74794196 +1 -5.57064841 +1 -4.54628778 +1
H 5.05373532 +1 -4.48625709 +1 -5.96174306 +1
H -5.64482336 +1 -5.33975209 +1 -6.29945552 +1
H -2.13724827 +1 -8.57418870 +1 -5.91454822 +1
H 0.99235519 +1 -5.13965246 +1 -4.29257816 +1
Rb -0.05745082 +1 4.52423019 +1 -2.00013221 +1
Rb -4.32495971 +1 3.70686461 +1 0.04089417 +1
Rb -7.32878336 +1 0.41933308 +1 -1.83859870 +1
Rb 2.14675701 +1 3.86425449 +1 2.33328709 +1
O 3.98625127 +1 4.19287229 +1 -1.44248445 +1
O -6.68255621 +1 3.25701680 +1 -1.57621793 +1
O -1.74413417 +1 1.21105209 +1 -1.71311319 +1
O -0.50549555 +1 3.57637420 +1 0.95797549 +1
H 3.30628634 +1 4.56303188 +1 -0.97086188 +1
H -7.40237168 +1 3.66416590 +1 -1.20870742 +1
H -1.86643937 +1 2.11030843 +1 -1.46699852 +1
H -1.33460955 +1 3.79306682 +1 1.24769044 +1
Rb 1.45024845 +1 2.17698746 +1 -6.05899330 +1
Rb -3.04429603 +1 1.31667956 +1 -4.12294757 +1
Rb -5.92656912 +1 -2.06866306 +1 -5.74935700 +1
Rb 3.53869046 +1 1.35844110 +1 -1.56581508 +1
O 4.53112228 +1 1.60997372 +1 -5.35812767 +1
O -5.51746971 +1 0.77704726 +1 -5.54614197 +1
O -1.35720698 +1 -2.51274942 +1 -5.32542540 +1
O 0.45800351 +1 1.15192334 +1 -2.80792353 +1
H 4.59344262 +1 2.14970752 +1 -4.63743830 +1
H -6.21673848 +1 1.18078805 +1 -5.13598302 +1
H 0.22627157 +1 1.72097685 +1 -3.51716759 +1
H -0.56981456 +1 1.14276278 +1 -2.22714747 +1
Rb 2.71541580 +1 -0.41877911 +1 -9.91735375 +1
Rb -1.69587593 +1 -1.10359296 +1 -7.94542562 +1
Rb -4.58951024 +1 -4.56296109 +1 -9.59314027 +1
Rb 4.95909187 +1 -1.16530374 +1 -5.42999718 +1
O 6.55061636 +1 -0.72042447 +1 -8.98690435 +1
O -4.22516457 +1 -1.62508532 +1 -9.30817238 +1
O -0.48491820 +1 -4.69350719 +1 -8.64123489 +1
O -0.19779900 +1 -2.75061000 +1 -6.08359768 +1
H 5.89836155 +1 -0.18667915 +1 -8.65786345 +1
H -4.91747307 +1 -1.16679601 +1 -8.94823151 +1
H -1.32835082 +1 -4.46217880 +1 -8.41451439 +1
H -0.52208994 +1 -3.49356203 +1 -6.67001664 +1
Rb 0.77186177 +1 8.63323929 +1 -4.38476977 +1
Rb -3.60604016 +1 7.82425100 +1 -2.41085998 +1
Rb -6.52535408 +1 4.50736765 +1 -4.27607290 +1
Rb 2.90230021 +1 7.89406609 +1 -0.17350875 +1
O 4.77886236 +1 8.33119404 +1 -3.76185525 +1
O -6.03732111 +1 7.43888462 +1 -4.02075666 +1
O -2.45302027 +1 4.24262961 +1 -3.72392313 +1
O 0.37587084 +1 7.41745491 +1 -1.73832280 +1
H 4.04055634 +1 8.70438258 +1 -3.38905567 +1
H -6.76479086 +1 7.75073755 +1 -3.58297146 +1
H -3.18470686 +1 4.53910835 +1 -3.27700959 +1
H -0.32081543 +1 7.84011868 +1 -1.34395929 +1
Rb 2.07585179 +1 6.23888891 +1 -8.35092040 +1
Rb -2.19038762 +1 5.31330961 +1 -6.36503024 +1
Rb -5.21650268 +1 2.05747286 +1 -8.23021160 +1
Rb 4.25433954 +1 5.43505249 +1 -4.07225290 +1
O 6.06664367 +1 5.87008697 +1 -7.63105639 +1
O -4.58557455 +1 5.05071295 +1 -7.90688171 +1
O -1.07765547 +1 1.74428701 +1 -7.40603940 +1
O 1.63417597 +1 5.09879960 +1 -5.61839046 +1
H 5.31176741 +1 6.19426188 +1 -7.24705287 +1
H -5.35230635 +1 5.31684929 +1 -7.50408451 +1
H -1.80906347 +1 2.17542528 +1 -7.08869640 +1
H 0.96683578 +1 5.35811504 +1 -5.06480202 +1
Rb 3.43661529 +1 3.67182740 +1 -12.20253325 +1
Rb -0.85919415 +1 2.90754932 +1 -10.23716748 +1
Rb -3.83284317 +1 -0.47996831 +1 -12.05934300 +1
Rb 5.62534707 +1 2.93298340 +1 -7.97128900 +1
O 7.47275269 +1 3.29338521 +1 -11.49266476 +1
O -3.32516985 +1 2.47830865 +1 -11.76161446 +1
O 0.22528086 +1 -0.89248956 +1 -11.25405202 +1
O 3.10890840 +1 2.37848097 +1 -9.46812916 +1
H 6.72271329 +1 3.66504075 +1 -11.14497093 +1
H -4.07752852 +1 2.78667091 +1 -11.36140693 +1
H -0.52228898 +1 -0.46802817 +1 -10.96872678 +1
H 2.41125585 +1 2.83354340 +1 -9.11001089 +1
Tv 4.07403993 +1 -7.50539099 +1 -11.63595966 +1
Tv 13.74570961 +1 4.24453636 +1 2.08197799 +1
Tv 2.26935866 +1 12.20581668 +1 -7.42497425 +1