SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 22:02:40 2021 No. of days remaining = 365 Empirical Formula: H60 O44 Na8 As4 = 116 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Sodium hydrogen arsenate heptahydrate (NaH2AsO4 7(H2O)) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -3086.52006 KCAL/MOL = -12913.99994 KJ/MOL H.o.F. per unit cell = -771.63002 KCAL, for 4 unit cells, unit cell = H15 O11 Na2 As1 TOTAL ENERGY = -14400.40755 EV ELECTRONIC ENERGY = -41016846.84389 EV CORE-CORE REPULSION = 41002446.43633 EV VOLUME OF UNIT CELL = 1070.418 CUBIC ANGSTROMS DENSITY = 1.936 GRAMS/CC A = 10.626 ANGSTROMS B = 13.289 ANGSTROMS C = 9.697 ANGSTROMS ALPHA = 51.424 DEGREES BETA = 89.847 DEGREES GAMMA = 89.610 DEGREES GRADIENT NORM = 7.41612 = 0.68857 PER ATOM NO. OF FILLED LEVELS = 176 IONIZATION POTENTIAL = 10.937902 EV HOMO LUMO ENERGIES (EV) = -10.938 -0.173 MOLECULAR WEIGHT = 1248.0522 Pressure required to constrain translation vectors Tv( 117) Pressure: 0.26 GPa Tv( 118) Pressure: 0.07 GPa Tv( 119) Pressure: 0.05 GPa SCF CALCULATIONS = 23 WALL-CLOCK TIME = 8 MINUTES AND 15.859 SECONDS COMPUTATION TIME = 8 MINUTES AND 7.007 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Sodium hydrogen arsenate heptahydrate (NaH2AsO4 7(H2O)) Na -0.64590849 +1 0.01314906 +1 0.07006988 +1 O -2.84897150 +1 1.93575038 +1 3.33929431 +1 O -8.91464500 +1 4.56335753 +1 3.39813346 +1 O -3.11380717 +1 -3.45240562 +1 0.62817264 +1 O -4.81587976 +1 5.96037267 +1 3.92497838 +1 O 1.74489149 +1 0.31240286 +1 -4.97255162 +1 O -2.39915134 +1 7.11862873 +1 -3.17579991 +1 O -0.92122617 +1 -1.68098800 +1 1.85887269 +1 O -7.22252693 +1 1.32957167 +1 1.86292109 +1 O 3.92081309 +1 4.44610358 +1 -3.11080387 +1 O -4.10234106 +1 2.68062754 +1 -4.82909879 +1 O 0.91082960 +1 3.03223930 +1 3.53453585 +1 O -5.09672018 +1 3.15045337 +1 2.49957369 +1 O -0.33795030 +1 -1.97401013 +1 -5.62120877 +1 O -2.16962260 +1 10.07647233 +1 -1.84117462 +1 O 0.97912189 +1 0.41546104 +1 2.43462978 +1 O -5.32504992 +1 -2.49055191 +1 -0.56866470 +1 O -7.12350072 +1 2.66423538 +1 4.19679743 +1 O -0.55955348 +1 1.03270845 +1 4.55201106 +1 O -10.77446699 +1 1.43323678 +1 0.02642442 +1 O -3.30756092 +1 -0.68425148 +1 0.23938949 +1 O -7.01915805 +1 5.27511716 +1 5.27450618 +1 O -2.53820459 +1 -0.79566839 +1 3.79443525 +1 O -10.87873745 +1 -1.20370911 +1 -0.99173414 +1 As -3.69016440 +1 -2.32120652 +1 -0.42367658 +1 As -8.06019912 +1 3.92494432 +1 4.68140199 +1 As -2.18904179 +1 0.85904186 +1 4.42960126 +1 As -9.83711534 +1 0.15877488 +1 -0.42953239 +1 O -1.55531427 +1 2.30616339 +1 1.01472694 +1 O 0.44233686 +1 8.17006448 +1 -0.33937967 +1 O 2.18936880 +1 -3.80380468 +1 -4.18696444 +1 O -7.69776231 +1 4.84942041 +1 1.02106599 +1 O -2.85012011 +1 -2.20655259 +1 -1.86515429 +1 O -8.96978859 +1 3.65960243 +1 6.04906618 +1 O -2.99769364 +1 0.76927343 +1 5.87997732 +1 O -8.95455931 +1 0.39294771 +1 -1.82349995 +1 O -2.32922874 +1 8.32437406 +1 1.49190213 +1 O 0.96671256 +1 1.59022156 +1 -1.09789716 +1 O -4.91058916 +1 4.71278389 +1 -0.82475229 +1 O -0.31282591 +1 -3.08129062 +1 -2.07765034 +1 O 1.37283687 +1 4.95656454 +1 -0.05938456 +1 O -4.21867485 +1 1.61227203 +1 -0.80114703 +1 O 3.55742124 +1 2.56572626 +1 0.59052040 +1 O -7.18025863 +1 2.33149556 +1 -2.17180424 +1 O -1.06799987 +1 -0.27790539 +1 -2.41287257 +1 O -2.59395329 +1 5.33537092 +1 0.88879027 +1 O 1.68944293 +1 -1.20888008 +1 -0.81154998 +1 O -4.69343732 +1 7.67176338 +1 -0.17639997 +1 Na 3.90425463 +1 4.68131053 +1 -0.57600798 +1 Na -6.35278404 +1 2.88181923 +1 0.05960376 +1 Na 0.96298070 +1 2.82628803 +1 1.05474980 +1 Na -5.04806642 +1 1.11217056 +1 -3.04920974 +1 Na 1.26016437 +1 -1.50126701 +1 -3.32883360 +1 Na -5.24990433 +1 5.76802447 +1 1.47806570 +1 Na -1.98826207 +1 7.23566693 +1 -0.74318671 +1 H -4.01331084 +1 5.42485451 +1 4.06813551 +1 H 0.87349199 +1 0.69699174 +1 -5.17705544 +1 H -3.22214687 +1 7.61410143 +1 -3.35356074 +1 H 0.01395051 +1 -1.85676586 +1 2.11487953 +1 H 4.50917262 +1 5.06240391 +1 -3.58454156 +1 H -7.34618804 +1 1.73013828 +1 2.74212383 +1 H 0.31535214 +1 2.40811421 +1 3.99444133 +1 H -4.01549919 +1 2.29025277 +1 -5.71664103 +1 H -5.77460994 +1 2.95297410 +1 3.17674371 +1 H 0.17957890 +1 -2.10839719 +1 -6.44297827 +1 H -1.49450003 +1 10.20177557 +1 -2.53523691 +1 H 0.45076942 +1 0.55659180 +1 3.24249563 +1 H -7.91575353 +1 0.67052489 +1 1.67271843 +1 H 3.90221236 +1 3.57148777 +1 -3.53615596 +1 H -3.39344712 +1 3.32315092 +1 -4.64789497 +1 H 0.87844913 +1 3.91620078 +1 3.95170699 +1 H -4.66050319 +1 6.85646235 +1 4.28782856 +1 H 2.34310671 +1 1.02970466 +1 -4.68384263 +1 H -2.51652305 +1 6.21028967 +1 -3.53699010 +1 H -1.26265264 +1 -2.57108718 +1 1.66467102 +1 H -4.26055305 +1 2.84212130 +1 2.86952588 +1 H -1.02123945 +1 -1.33153266 +1 -5.84873162 +1 H -3.03683003 +1 10.23377718 +1 -2.25185368 +1 H 1.72767248 +1 -0.13166621 +1 2.69824658 +1 H -3.82107770 +1 -0.38994465 +1 1.03963666 +1 H -6.25466209 +1 5.54188163 +1 4.68864278 +1 H -1.99955647 +1 -1.06976414 +1 2.99971490 +1 H -11.64276502 +1 -1.45408588 +1 -0.40436175 +1 H -2.10528924 +1 2.24039612 +1 1.82568287 +1 H 1.00090316 +1 8.24309328 +1 -1.14427016 +1 H 2.71618290 +1 -3.75191876 +1 -5.01658824 +1 H -8.24308280 +1 4.79281700 +1 1.83321645 +1 H -2.02107150 +1 7.71192820 +1 2.19545304 +1 H 0.54740168 +1 1.94733506 +1 -1.90457927 +1 H -5.23070548 +1 5.31256023 +1 -1.52622427 +1 H 0.12626908 +1 -3.40412049 +1 -1.27139871 +1 H -1.96039846 +1 5.29531629 +1 1.60935196 +1 H -1.35068804 +1 0.53439624 +1 -2.83876923 +1 H -5.32460936 +1 7.72187757 +1 -0.89745642 +1 H 1.96208386 +1 -2.03491708 +1 -0.40260621 +1 H -3.23314276 +1 8.61974014 +1 1.70425181 +1 H 1.85943809 +1 1.25576012 +1 -1.31423019 +1 H -4.00812949 +1 4.41895426 +1 -1.03716543 +1 H -1.20564810 +1 -2.75019576 +1 -1.86026383 +1 H 1.31652909 +1 5.70703760 +1 0.58548603 +1 H -3.50520144 +1 2.29022002 +1 -0.84370148 +1 H 3.61000980 +1 1.81213399 +1 -0.04186446 +1 H -7.89322220 +1 1.64806990 +1 -2.11584177 +1 H -1.82341099 +1 -0.90123499 +1 -2.39058779 +1 H -2.45868590 +1 4.56543300 +1 0.30319413 +1 H 2.45054375 +1 -0.59827709 +1 -0.82464538 +1 H -4.81726711 +1 8.44511353 +1 0.40617644 +1 H 0.89800652 +1 7.63402813 +1 0.33181890 +1 H -2.04037850 +1 2.79089807 +1 0.32962573 +1 H -8.16436854 +1 5.36283774 +1 0.34359965 +1 H 2.70090074 +1 -4.25409987 +1 -3.49881385 +1 H 0.70438425 +1 5.12936282 +1 -0.74792074 +1 H -3.84821483 +1 0.82743868 +1 -0.35701172 +1 H 4.22496422 +1 2.41242187 +1 1.28309189 +1 H -7.57577124 +1 3.11100631 +1 -2.60527131 +1 O -8.96704178 +1 -0.45285830 +1 0.85643401 +1 Tv 4.20330630 +1 9.04087479 +1 3.67547501 +1 Tv 12.11831311 +1 -5.45002690 +1 -0.19114911 +1 Tv 6.49042705 +1 -0.05848242 +1 -7.20379357 +1