SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:22:31 2021
No. of days remaining = 364
Empirical Formula: H16 O48 I16 = 80 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hydrogen iodate (HIO3) (ICSD 66643)
h=-55.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -979.03899 KCAL/MOL = -4096.29915 KJ/MOL
H.o.F. per unit cell = -61.18994 KCAL, for 16 unit cells, unit cell = H1 O3 I1
TOTAL ENERGY = -17917.65068 EV
ELECTRONIC ENERGY = -57394786.88922 EV
CORE-CORE REPULSION = 57376869.23855 EV
VOLUME OF UNIT CELL = 248.016 CUBIC ANGSTROMS
DENSITY = 4.711 GRAMS/CC
A = 7.920 ANGSTROMS
B = 5.547 ANGSTROMS
C = 5.646 ANGSTROMS
ALPHA = 90.028 DEGREES
BETA = 89.993 DEGREES
GAMMA = 90.030 DEGREES
VOLUME OF CLUSTER = 992.06491 ANGSTROMS**3 = 597.435 CM**3/MOLE
GRADIENT NORM = 11.84534 = 1.32435 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 2.585188 EV
HOMO LUMO ENERGIES (EV) = -2.585 6.893
MOLECULAR WEIGHT = 2814.5696
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.20 GPa
Tv( 82) Pressure: 0.34 GPa
Tv( 83) Pressure: 0.17 GPa
SCF CALCULATIONS = 48
WALL-CLOCK TIME = 25 MINUTES AND 19.125 SECONDS
COMPUTATION TIME = 25 MINUTES AND 6.612 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hydrogen iodate (HIO3) (ICSD 66643)
h=-55.0 hr=crc
I 0.26321773 +1 0.17520918 +1 -0.31337519 +1
I -2.92342335 +1 0.40628841 +1 -2.58706740 +1
I 1.27636925 +1 -0.19661224 +1 -4.04488086 +1
I -3.53558254 +1 1.30606037 +1 1.77573773 +1
O -0.04238825 +1 -1.66872515 +1 -0.71622099 +1
O -3.90722316 +1 0.58729399 +1 -4.21001189 +1
O 0.92344123 +1 0.48383929 +1 -2.30192830 +1
O -1.94480919 +1 2.32443355 +1 2.05739081 +1
O -0.37391889 +1 -0.31303234 +1 1.53800639 +1
O -1.64382434 +1 1.71619367 +1 -3.43539753 +1
O 0.69252503 +1 -1.97106690 +1 -3.27486451 +1
O -3.59287024 +1 2.23320576 +1 -0.01576926 +1
O -1.43254959 +1 0.58103614 +1 -0.84646157 +1
O -1.98970201 +1 -1.00267278 +1 -3.27793351 +1
O 3.01694384 +1 -0.51658315 +1 -3.60089084 +1
O -4.52819217 +1 2.62456914 +1 2.55176656 +1
H -0.70105591 +1 -1.20632991 +1 1.66145384 +1
H -1.80671512 +1 1.95290363 +1 -4.34992034 +1
H 0.49307910 +1 -1.99019868 +1 -2.33723562 +1
H -2.92855339 +1 2.90551568 +1 -0.17718799 +1
I -1.55204253 +1 -3.24345250 +1 3.66002034 +1
I -4.74873780 +1 -3.00871766 +1 1.38777788 +1
I -0.54898627 +1 -3.61302603 +1 -0.07486241 +1
I -5.35906310 +1 -2.11920857 +1 5.74306590 +1
O -1.81975576 +1 -5.08852896 +1 3.27088972 +1
O -5.73153918 +1 -2.83342149 +1 -0.23431174 +1
O -0.91445817 +1 -2.93383778 +1 1.66686633 +1
O -3.74975525 +1 -1.13607351 +1 6.00566750 +1
O -2.19054218 +1 -3.72950852 +1 5.51577974 +1
O -3.48430213 +1 -1.67433521 +1 0.55156399 +1
O -1.10099987 +1 -5.39115464 +1 0.71019713 +1
O -5.42074935 +1 -1.18608056 +1 3.95214677 +1
O -3.25224506 +1 -2.85231710 +1 3.13457612 +1
O -3.80720178 +1 -4.41059280 +1 0.69761084 +1
O 1.19614509 +1 -3.90556897 +1 0.36894520 +1
O -6.33658034 +1 -0.79013979 +1 6.51701587 +1
H -2.49273234 +1 -4.62891841 +1 5.64589396 +1
H -3.64801012 +1 -1.43800681 +1 -0.36143668 +1
H -1.27110113 +1 -5.41281263 +1 1.65149953 +1
H -4.74069150 +1 -0.53057069 +1 3.78678525 +1
I 2.71122743 +1 3.42868781 +1 3.60180715 +1
I -0.47832787 +1 3.65587076 +1 1.33065533 +1
I 3.72084193 +1 3.05661766 +1 -0.13029364 +1
I -1.08709390 +1 4.54941463 +1 5.68830315 +1
O 2.39798563 +1 1.58835163 +1 3.20136135 +1
O -1.46667344 +1 3.83986324 +1 -0.28819700 +1
O 3.37056971 +1 3.73697820 +1 1.61172716 +1
O 0.52204594 +1 5.53669989 +1 5.95954408 +1
O 2.07259775 +1 2.93641504 +1 5.45295816 +1
O 0.80423757 +1 4.96293679 +1 0.47892098 +1
O 3.11965946 +1 1.29194669 +1 0.64134536 +1
O -1.15005133 +1 5.48477037 +1 3.90080381 +1
O 1.01690157 +1 3.83677454 +1 3.06508592 +1
O 0.44156137 +1 2.23756792 +1 0.64364979 +1
O 5.46079561 +1 2.73310269 +1 0.31074355 +1
O -2.06338329 +1 5.87944892 +1 6.46647056 +1
H 1.77046512 +1 2.03610356 +1 5.58007001 +1
H 0.64020375 +1 5.19826201 +1 -0.43534710 +1
H 2.89885182 +1 1.27808167 +1 1.57173786 +1
H -0.48373355 +1 6.15514409 +1 3.73955291 +1
I 0.88681688 +1 0.00995495 +1 7.57439087 +1
I -2.30983723 +1 0.24365466 +1 5.30225324 +1
I 1.90081082 +1 -0.36112142 +1 3.84232610 +1
I -2.91719772 +1 1.13122435 +1 9.65994487 +1
O 0.62504880 +1 -1.83448424 +1 7.18622537 +1
O -3.28821877 +1 0.41437058 +1 3.67882045 +1
O 1.57309762 +1 0.30986330 +1 5.59729030 +1
O -1.30843625 +1 2.11538277 +1 9.92415468 +1
O 0.24903385 +1 -0.47447949 +1 9.43030023 +1
O -1.05114631 +1 1.58348059 +1 4.46828420 +1
O 1.34740756 +1 -2.13931256 +1 4.62466007 +1
O -2.98011587 +1 2.06743402 +1 7.87134206 +1
O -0.81107230 +1 0.39769002 +1 7.03267086 +1
O -1.35855878 +1 -1.15744426 +1 4.61716523 +1
O 3.64825036 +1 -0.65972350 +1 4.27037844 +1
O -3.89566044 +1 2.45920864 +1 10.43686214 +1
H -0.05004191 +1 -1.37532542 +1 9.56185922 +1
H -1.22956633 +1 1.84224207 +1 3.56429187 +1
H 1.17846492 +1 -2.16168904 +1 5.56608090 +1
H -2.31848537 +1 2.74459826 +1 7.71782402 +1
Tv 6.64924345 +1 -4.25860359 +1 -0.61038895 +1
Tv -3.65496964 +1 -6.83391173 +1 7.93874276 +1
Tv 4.88350115 +1 6.49940405 +1 7.83555351 +1