SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:33:33 2021
No. of days remaining = 364
Empirical Formula: H64 O32 = 96 atoms
MERS=(2,2,2) P=1.2GP CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ice-VII
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2539.39906 KCAL/MOL = -10624.84565 KJ/MOL
H.o.F. per unit cell = -79.35622 KCAL, for 32 unit cells, unit cell = H2 O1
TOTAL ENERGY = -10329.59464 EV
ELECTRONIC ENERGY = -37721472.67551 EV
CORE-CORE REPULSION = 37711143.08087 EV
ENERGY DUE TO PRESSURE = 79.55446 KCAL/MOL
PRESSURE = 1.20000 Gp
VOLUME OF UNIT CELL = 57.575 CUBIC ANGSTROMS
DENSITY = 2.078 GRAMS/CC
A = 3.151 ANGSTROMS
B = 4.293 ANGSTROMS
C = 4.257 ANGSTROMS
ALPHA = 90.331 DEGREES
BETA = 90.269 DEGREES
GAMMA = 90.036 DEGREES
VOLUME OF CLUSTER = 460.60045 ANGSTROMS**3 = 277.380 CM**3/MOLE
GRADIENT NORM = 70.64493 = 7.21017 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 12.621966 EV
HOMO LUMO ENERGIES (EV) = -12.622 -1.757
MOLECULAR WEIGHT = 576.4864
Pressure required to constrain translation vectors
Tv( 97) Pressure: 1.16 GPa
Tv( 98) Pressure: -0.99 GPa
Tv( 99) Pressure: -1.84 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 6 MINUTES AND 40.609 SECONDS
COMPUTATION TIME = 6 MINUTES AND 38.040 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) P=1.2GP CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ice-VII
O -0.53257480 +1 0.08672987 +1 -0.18913683 +1
H -1.10374527 +1 0.66484363 +1 0.36161850 +1
H -2.54033216 +1 -2.04632428 +1 -1.20791537 +1
O -1.98822872 +1 -1.47046703 +1 -1.78083114 +1
H -1.42118399 +1 -0.90337937 +1 -1.20936937 +1
H 0.03480462 +1 -0.44797897 +1 0.40011622 +1
H -1.08578435 +1 3.68569789 +1 0.37668423 +1
O -0.51085747 +1 3.12513438 +1 -0.19461667 +1
H 0.07789095 +1 2.59115161 +1 0.38131831 +1
O 1.02890159 +1 -1.44785667 +1 -1.69986036 +1
H 0.48811081 +1 -2.02665509 +1 -1.12192516 +1
H 1.62074122 +1 -0.89025132 +1 -1.14342435 +1
O -0.43534430 +1 0.05827646 +1 -3.33814979 +1
H -0.98013349 +1 0.64242139 +1 -2.76602611 +1
H -2.47365815 +1 -2.04949807 +1 -4.35702228 +1
O -1.90319204 +1 -1.48934584 +1 -4.93031459 +1
H -1.34794909 +1 -0.91825118 +1 -4.35447311 +1
H 0.12919645 +1 -0.50131493 +1 -2.75777186 +1
H -0.97117186 +1 3.69513705 +1 -2.77573711 +1
O -0.41472886 +1 3.11327052 +1 -3.34201335 +1
H 0.12608066 +1 2.55878754 +1 -2.74802973 +1
O 1.11585895 +1 -1.46586065 +1 -4.84935635 +1
H 0.55275493 +1 -2.03164783 +1 -4.27658587 +1
H 1.68319765 +1 -0.90177416 +1 -4.27713233 +1
O -3.54900942 +1 -2.98596895 +1 -0.24608391 +1
H -4.08960926 +1 -2.39949856 +1 0.32696690 +1
H -5.59855228 +1 -5.11298335 +1 -1.29106797 +1
O -5.02433101 +1 -4.52465544 +1 -1.84037551 +1
H -4.45921145 +1 -3.99575957 +1 -1.23923446 +1
H -2.98474251 +1 -3.54965575 +1 0.33267928 +1
H -4.12970819 +1 0.62128933 +1 0.31395475 +1
O -3.53710746 +1 0.08305274 +1 -0.25938307 +1
H -2.96518001 +1 -0.46779961 +1 0.31780743 +1
O -1.99768539 +1 -4.50327322 +1 -1.75837885 +1
H -2.55382894 +1 -5.10513802 +1 -1.21469140 +1
H -1.43496006 +1 -3.96603823 +1 -1.16095114 +1
O -3.46818353 +1 -2.99744459 +1 -3.39577418 +1
H -4.04792926 +1 -2.43304795 +1 -2.83603619 +1
H -5.51417389 +1 -5.12334784 +1 -4.44252970 +1
O -4.93493266 +1 -4.54086834 +1 -4.99021573 +1
H -4.36182943 +1 -4.02599087 +1 -4.38179528 +1
H -2.91273747 +1 -3.54329081 +1 -2.80415934 +1
H -4.02811473 +1 0.60665484 +1 -2.83214281 +1
O -3.44596328 +1 0.05261773 +1 -3.40144473 +1
H -2.90778847 +1 -0.49651085 +1 -2.77819868 +1
O -1.90644693 +1 -4.52691165 +1 -4.90795034 +1
H -2.47375662 +1 -5.11871404 +1 -4.36042551 +1
H -1.37925522 +1 -3.95641807 +1 -4.30967279 +1
O -3.53503347 +1 3.11418176 +1 -0.26297140 +1
H -4.11093342 +1 3.69666574 +1 0.28687334 +1
H -5.59837273 +1 1.05306877 +1 -1.27443461 +1
O -4.99841426 +1 1.57358290 +1 -1.85375295 +1
H -4.43371275 +1 2.14005215 +1 -1.28109649 +1
H -2.98093084 +1 2.57782425 +1 0.34323766 +1
H -4.09181886 +1 6.72346427 +1 0.27268478 +1
O -3.52112263 +1 6.13940147 +1 -0.28199621 +1
H -2.99142156 +1 5.55420269 +1 0.31476408 +1
O -1.97714890 +1 1.59548135 +1 -1.79482093 +1
H -2.58329642 +1 1.07807209 +1 -1.21695921 +1
H -1.40373499 +1 2.15621198 +1 -1.22190822 +1
O -3.43317618 +1 3.08424730 +1 -3.41133534 +1
H -3.99174229 +1 3.66446596 +1 -2.84189292 +1
H -5.48971988 +1 1.00632302 +1 -4.42321281 +1
O -4.90772530 +1 1.55570482 +1 -4.99989750 +1
H -4.34343290 +1 2.11785774 +1 -4.41739687 +1
H -2.86291018 +1 2.54181276 +1 -2.81106670 +1
H -4.04674711 +1 6.68932971 +1 -2.87947134 +1
O -3.43805945 +1 6.12851838 +1 -3.42975312 +1
H -2.87174459 +1 5.63030462 +1 -2.79702264 +1
O -1.88894330 +1 1.57476218 +1 -4.94427434 +1
H -2.45190902 +1 1.04820169 +1 -4.32517133 +1
H -1.34454213 +1 2.17164222 +1 -4.37884378 +1
O -6.54646249 +1 0.04647701 +1 -0.32071169 +1
H -7.13978769 +1 0.59002011 +1 0.24628773 +1
H -8.59726984 +1 -2.06854680 +1 -1.36511294 +1
O -8.02693212 +1 -1.47879510 +1 -1.91280335 +1
H -7.45579443 +1 -0.95569678 +1 -1.30652280 +1
H -5.98713967 +1 -0.50280909 +1 0.27962234 +1
H -7.15171247 +1 3.64995122 +1 0.19932764 +1
O -6.54723410 +1 3.08709617 +1 -0.34279019 +1
H -6.02892605 +1 2.54636551 +1 0.29457919 +1
O -5.00950721 +1 -1.45889896 +1 -1.84913579 +1
H -5.57614583 +1 -2.01341892 +1 -1.25939980 +1
H -4.47459680 +1 -0.88695525 +1 -1.25407142 +1
O -6.46333480 +1 0.03457139 +1 -3.47011567 +1
H -7.03126222 +1 0.62275134 +1 -2.91903494 +1
H -8.53244688 +1 -2.07336981 +1 -4.50001413 +1
O -7.93312365 +1 -1.51720863 +1 -5.06030279 +1
H -7.38357199 +1 -0.95989268 +1 -4.46007389 +1
H -5.90343654 +1 -0.49728209 +1 -2.85961866 +1
H -7.07099876 +1 3.63872250 +1 -2.93868526 +1
O -6.47365055 +1 3.07565770 +1 -3.49132168 +1
H -5.91358349 +1 2.55755560 +1 -2.87451393 +1
O -4.91257553 +1 -1.49408392 +1 -4.99809560 +1
H -5.50122384 +1 -2.05750988 +1 -4.44416921 +1
H -4.38164590 +1 -0.92114470 +1 -4.40093104 +1
Tv 0.17972674 +1 -0.04742873 +1 -6.29859400 +1
Tv -6.04804038 +1 -6.09323410 +1 -0.12125000 +1
Tv -6.00449360 +1 6.03278578 +1 -0.17681964 +1