SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:53:54 2021
No. of days remaining = 365
Empirical Formula: H16 O64 Rb16 S16 = 112 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium hydrogen sulfate (RbHSO4) (ICSD 36326)
h=-277 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4416.74480 KCAL/MOL = -18479.66025 KJ/MOL
H.o.F. per unit cell = -276.04655 KCAL, for 16 unit cells, unit cell = H1 O4 Rb1 S1
TOTAL ENERGY = -22094.62522 EV
ELECTRONIC ENERGY = -56846599.48035 EV
CORE-CORE REPULSION = 56824504.85513 EV
VOLUME OF UNIT CELL = 998.174 CUBIC ANGSTROMS
DENSITY = 2.429 GRAMS/CC
A = 15.893 ANGSTROMS
B = 4.833 ANGSTROMS
C = 14.700 ANGSTROMS
ALPHA = 89.746 DEGREES
BETA = 117.855 DEGREES
GAMMA = 90.205 DEGREES
VOLUME OF CLUSTER = 1996.34871 ANGSTROMS**3 = 1202.228 CM**3/MOLE
GRADIENT NORM = 7.66654 = 0.72442 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 9.602027 EV
HOMO LUMO ENERGIES (EV) = -9.602 -3.390
MOLECULAR WEIGHT = 2920.5328
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.03 GPa
Tv( 114) Pressure: -0.06 GPa
Tv( 115) Pressure: 0.07 GPa
SCF CALCULATIONS = 139
WALL-CLOCK TIME = 1 HOUR 2 MINUTES AND 52.371 SECONDS
COMPUTATION TIME = 1 HOUR 1 MINUTE AND 48.463 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium hydrogen sulfate (RbHSO4) (ICSD 36326)
h=-277 hr=dean
Rb -0.11671098 +1 0.32092543 +1 0.08323564 +1
Rb -0.01515630 +1 -5.24579817 +1 0.57650050 +1
Rb -5.58065788 +1 0.47829569 +1 0.90087744 +1
Rb 5.73588789 +1 -4.76506010 +1 -1.82221349 +1
Rb 3.94862440 +1 -0.66764059 +1 2.90264017 +1
Rb -4.02544230 +1 -4.14562551 +1 -2.54921421 +1
Rb -9.65187137 +1 1.46212877 +1 -1.91511902 +1
Rb 9.74436381 +1 -5.88012379 +1 1.30160594 +1
S 2.75695949 +1 -2.41854706 +1 -0.55703307 +1
S -2.85822011 +1 -2.44154572 +1 1.02225611 +1
S 2.97041558 +1 -7.59639267 +1 -0.68764260 +1
S -2.83484115 +1 3.24492627 +1 -0.04675209 +1
S 6.88811422 +1 -3.19726796 +1 2.08130437 +1
S -6.88810118 +1 -1.41257644 +1 -2.23274510 +1
S -1.16867586 +1 -6.81679988 +1 -3.31706154 +1
S 1.18804659 +1 2.20985692 +1 3.22350759 +1
O 1.37562241 +1 -2.90259161 +1 -0.42513619 +1
O -1.64924151 +1 -2.35544508 +1 1.85310360 +1
O 4.35230757 +1 -7.10824330 +1 -0.79995318 +1
O -4.03942308 +1 3.18337345 +1 -0.88661969 +1
O 3.68618280 +1 -3.39484164 +1 0.36385793 +1
O -4.13141348 +1 -2.23031717 +1 2.02657188 +1
O 2.04739354 +1 -6.61730496 +1 -1.61394809 +1
O -1.56094979 +1 3.06006571 +1 -1.05399927 +1
O 2.93616120 +1 -1.05750869 +1 -0.02196788 +1
O -3.03775613 +1 -3.76893045 +1 0.41118896 +1
O 2.80278222 +1 -8.95444111 +1 -1.23159694 +1
O -2.65630583 +1 4.55616745 +1 0.59904369 +1
O 3.29102298 +1 -2.59371887 +1 -1.93068102 +1
O -2.96426000 +1 -1.31635407 +1 0.06079531 +1
O 2.42116559 +1 -7.42859105 +1 0.67990128 +1
O -2.73867455 +1 2.09924994 +1 0.89236078 +1
O 8.19156642 +1 -2.90699660 +1 2.69661489 +1
O -8.27381500 +1 -1.86436865 +1 -2.42415987 +1
O -2.47957030 +1 -7.10763567 +1 -3.91676340 +1
O 2.57386198 +1 2.66248205 +1 3.41593406 +1
O 6.49053003 +1 -1.82758188 +1 1.28255483 +1
O -6.09017616 +1 -1.95345399 +1 -3.55361786 +1
O -0.75248860 +1 -8.19183754 +1 -2.53742277 +1
O 0.38651933 +1 2.76092310 +1 4.53928408 +1
O 6.94662887 +1 -4.28146940 +1 1.08522781 +1
O -6.74892495 +1 0.05446544 +1 -2.21472934 +1
O -1.21810211 +1 -5.74431593 +1 -2.30819095 +1
O 1.05266128 +1 0.74275838 +1 3.21551816 +1
O 5.80437054 +1 -3.39989019 +1 3.08134490 +1
O -6.21327858 +1 -2.06293483 +1 -1.07676878 +1
O -0.09992897 +1 -6.59983667 +1 -4.33031409 +1
O 0.51485941 +1 2.85198763 +1 2.06232109 +1
H 3.27804792 +1 -3.79537323 +1 1.19906154 +1
H -4.02686842 +1 -2.52833623 +1 2.97922837 +1
H 2.46794571 +1 -6.22472505 +1 -2.43604117 +1
H -1.67666733 +1 3.30702332 +1 -2.02309585 +1
H 6.51177285 +1 -1.79822497 +1 0.27096561 +1
H -5.79436621 +1 -1.30254116 +1 -4.27235819 +1
H -0.77402868 +1 -8.22957419 +1 -1.52545370 +1
H 0.08827218 +1 2.11330998 +1 5.25805629 +1
Rb 0.72528361 +1 2.02746340 +1 -4.35565961 +1
Rb 0.79280739 +1 -3.48495896 +1 -3.84842231 +1
Rb -4.78846942 +1 2.23594843 +1 -3.52678178 +1
Rb 6.57659977 +1 -3.05971917 +1 -6.26616894 +1
Rb 4.76597742 +1 1.06020727 +1 -1.53050735 +1
Rb -3.21485186 +1 -2.38474972 +1 -6.97604245 +1
Rb -8.83707910 +1 3.21986549 +1 -6.34366082 +1
Rb 10.57151776 +1 -4.12930811 +1 -3.12560500 +1
S 3.60024080 +1 -0.69561749 +1 -5.01790833 +1
S -2.04447556 +1 -0.68366035 +1 -3.39451062 +1
S 3.77215723 +1 -5.83834493 +1 -5.11117125 +1
S -2.00569090 +1 4.91102551 +1 -4.48094972 +1
S 7.71700125 +1 -1.45376221 +1 -2.35510503 +1
S -6.09460668 +1 0.32308366 +1 -6.65896392 +1
S -0.36437341 +1 -5.06952989 +1 -7.77073617 +1
S 2.01797998 +1 3.95946774 +1 -1.22160221 +1
O 2.21573009 +1 -1.17114429 +1 -4.88918640 +1
O -0.82257469 +1 -0.58996037 +1 -2.58088538 +1
O 5.15823082 +1 -5.36751071 +1 -5.24216398 +1
O -3.23003867 +1 4.85426372 +1 -5.29409298 +1
O 4.51737762 +1 -1.66036743 +1 -4.06954763 +1
O -3.29931287 +1 -0.42978358 +1 -2.38048074 +1
O 2.85333438 +1 -4.86435787 +1 -6.04465781 +1
O -0.75447311 +1 4.73666085 +1 -5.51484142 +1
O 3.78018421 +1 0.67289603 +1 -4.50599938 +1
O -2.24093852 +1 -2.02555857 +1 -3.97010383 +1
O 3.58504818 +1 -7.20214871 +1 -5.63483661 +1
O -1.82316688 +1 6.21727990 +1 -3.82701984 +1
O 4.14344288 +1 -0.90312598 +1 -6.38327996 +1
O -2.15063164 +1 0.41441493 +1 -4.38416104 +1
O 3.23672368 +1 -5.64370129 +1 -3.74060587 +1
O -1.88484862 +1 3.74942220 +1 -3.56140612 +1
O 9.02644592 +1 -1.17240190 +1 -1.74913682 +1
O -7.47883644 +1 -0.13569544 +1 -6.84030512 +1
O -1.66945935 +1 -5.35740263 +1 -8.38318636 +1
O 3.40396739 +1 4.41163917 +1 -1.03413802 +1
O 7.32012890 +1 -0.07875556 +1 -3.14546927 +1
O -5.30770302 +1 -0.20872282 +1 -7.99183713 +1
O 0.03202005 +1 -6.44117167 +1 -6.97294576 +1
O 1.22793361 +1 4.49628315 +1 0.10808158 +1
O 7.76015033 +1 -2.53365090 +1 -3.35582952 +1
O -5.96162388 +1 1.79010533 +1 -6.63698490 +1
O -0.41637489 +1 -3.98636755 +1 -6.77402237 +1
O 1.87970395 +1 2.49254575 +1 -1.24124623 +1
O 6.63792253 +1 -1.64895747 +1 -1.34800893 +1
O -5.40519291 +1 -0.33060623 +1 -5.51327001 +1
O 0.72112432 +1 -4.87620409 +1 -8.77077889 +1
O 1.33465700 +1 4.61630183 +1 -2.36742541 +1
H 4.08348292 +1 -2.04263466 +1 -3.24919913 +1
H -3.21610163 +1 -0.76385386 +1 -1.42960976 +1
H 3.26742428 +1 -4.48497612 +1 -6.88578788 +1
H -0.86414844 +1 5.06076719 +1 -6.46588988 +1
H 7.31517807 +1 -0.05591399 +1 -4.15401154 +1
H -4.99783016 +1 0.45014620 +1 -8.68975075 +1
H 0.02491099 +1 -6.45795271 +1 -5.96487525 +1
H 0.91381623 +1 3.84026958 +1 0.80563250 +1
Tv -11.44258354 +1 10.79840564 +1 2.24936198 +1
Tv 1.61605892 +1 3.50712378 +1 -8.86016594 +1
Tv 13.71370593 +1 3.61836997 +1 3.86248672 +1