SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:13:43 2021
No. of days remaining = 364
Empirical Formula: O32 Cd8 S8 = 48 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium sulfate (CdSO4) (ICSD 100317)
h=-223.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1936.51371 KCAL/MOL = -8102.37336 KJ/MOL
H.o.F. per unit cell = -242.06421 KCAL, for 8 unit cells, unit cell = O4 Cd1 S1
TOTAL ENERGY = -11118.61176 EV
ELECTRONIC ENERGY = -32619530.78156 EV
CORE-CORE REPULSION = 32608412.16981 EV
VOLUME OF UNIT CELL = 142.020 CUBIC ANGSTROMS
DENSITY = 4.875 GRAMS/CC
A = 6.788 ANGSTROMS
B = 4.481 ANGSTROMS
C = 4.677 ANGSTROMS
ALPHA = 90.055 DEGREES
BETA = 89.752 DEGREES
GAMMA = 86.617 DEGREES
VOLUME OF CLUSTER = 568.07824 ANGSTROMS**3 = 342.104 CM**3/MOLE
GRADIENT NORM = 4.51412 = 0.65156 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.895716 EV
HOMO LUMO ENERGIES (EV) = -7.896 1.857
MOLECULAR WEIGHT = 1667.7408
Pressure required to constrain translation vectors
Tv( 49) Pressure: -0.02 GPa
Tv( 50) Pressure: -0.02 GPa
Tv( 51) Pressure: -0.12 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 6 MINUTES AND 56.482 SECONDS
COMPUTATION TIME = 6 MINUTES AND 50.091 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium sulfate (CdSO4) (ICSD 100317)
h=-223.1 hr=crc
Cd 0.18411804 +1 0.12735445 +1 0.00764736 +1
Cd 2.28692770 +1 -1.82450739 +1 3.35134489 +1
S 2.66419042 +1 2.24114342 +1 -0.06473376 +1
S 2.76178001 +1 -2.17074849 +1 0.17989193 +1
O 1.61370118 +1 1.60445810 +1 0.86148962 +1
O 2.67191820 +1 -1.10509076 +1 5.44152809 +1
O -1.51567228 +1 -1.02928039 +1 0.73071337 +1
O 3.25156860 +1 -1.45499096 +1 1.41884933 +1
O 0.63123755 +1 -0.52360047 +1 2.43021184 +1
O 1.29156174 +1 -1.90672945 +1 -0.11168852 +1
O -0.99377102 +1 1.19980884 +1 2.04313067 +1
O -1.47298102 +1 1.33228073 +1 -1.00642428 +1
Cd 1.88524316 +1 2.24025232 +1 3.21120184 +1
Cd 4.31665794 +1 0.45350988 +1 6.24182852 +1
S 4.52944917 +1 4.37066286 +1 3.27280486 +1
S 4.74321609 +1 0.13300806 +1 3.21696806 +1
O 3.47828949 +1 3.52135438 +1 3.91931873 +1
O 4.55749715 +1 0.89136766 +1 8.34943788 +1
O 0.17360843 +1 1.06057076 +1 4.26395344 +1
O 5.44406652 +1 0.98959624 +1 4.29458796 +1
O 2.51820557 +1 1.66547995 +1 5.62947853 +1
O 3.26207137 +1 0.44690096 +1 3.16853394 +1
O 1.03971812 +1 3.49459427 +1 5.19995883 +1
O 0.35937901 +1 3.67932206 +1 2.39103617 +1
Cd 2.84889616 +1 1.75213039 +1 -3.17884536 +1
Cd 5.28787537 +1 -0.03404711 +1 -0.14642282 +1
S 5.48776670 +1 3.88286159 +1 -3.12062659 +1
S 5.71165165 +1 -0.35407258 +1 -3.17179184 +1
O 4.43923719 +1 3.03633868 +1 -2.47050181 +1
O 5.50358658 +1 0.41942415 +1 1.95937870 +1
O 1.12668842 +1 0.58173438 +1 -2.12486313 +1
O 6.41957255 +1 0.49854361 +1 -2.09467246 +1
O 3.49121213 +1 1.18015487 +1 -0.75305844 +1
O 4.23088028 +1 -0.03810067 +1 -3.20639915 +1
O 2.00950045 +1 3.00348962 +1 -1.19541658 +1
O 1.32992487 +1 3.19194158 +1 -4.00530877 +1
Cd 5.18406901 +1 4.23566992 +1 0.16511030 +1
Cd 7.29221036 +1 2.28008189 +1 3.51010506 +1
S 7.66293461 +1 6.34606726 +1 0.09236120 +1
S 7.76356531 +1 1.94038384 +1 0.33965803 +1
O 6.61559203 +1 5.70925451 +1 1.02202208 +1
O 7.68857363 +1 2.98430916 +1 5.60038284 +1
O 3.49484890 +1 3.06970851 +1 0.89345828 +1
O 8.25640775 +1 2.65628608 +1 1.57742640 +1
O 5.63856624 +1 3.58615847 +1 2.58823060 +1
O 6.29591013 +1 2.20706431 +1 0.04662120 +1
O 4.00893434 +1 5.30703111 +1 2.20696459 +1
O 3.51790542 +1 5.43967966 +1 -0.83938237 +1
Tv 4.42022483 +1 -4.98782175 +1 1.29026905 +1
Tv 4.06050887 +1 4.57327173 +1 6.55107242 +1
Tv 5.96312077 +1 3.61705353 +1 -6.23340687 +1