SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 03:16:52 2021 No. of days remaining = 364 Empirical Formula: O16 S4 Ca4 = 24 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Anyhdrite (CaSO4) (ReF) h=-342.9 hr=crc GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1386.99280 KCAL/MOL = -5803.17787 KJ/MOL H.o.F. per unit cell = -346.74820 KCAL, for 4 unit cells, unit cell = O4 S1 Ca1 TOTAL ENERGY = -5547.15749 EV ELECTRONIC ENERGY = -17501349.11111 EV CORE-CORE REPULSION = 17495801.95362 EV VOLUME OF UNIT CELL = 262.514 CUBIC ANGSTROMS DENSITY = 3.445 GRAMS/CC A = 6.526 ANGSTROMS B = 6.173 ANGSTROMS C = 6.533 ANGSTROMS ALPHA = 87.921 DEGREES BETA = 86.614 DEGREES GAMMA = 89.187 DEGREES GRADIENT NORM = 10.02757 = 2.04687 PER ATOM NO. OF FILLED LEVELS = 64 IONIZATION POTENTIAL = 6.457156 EV HOMO LUMO ENERGIES (EV) = -6.457 0.209 MOLECULAR WEIGHT = 544.5504 Pressure required to constrain translation vectors Tv( 25) Pressure: -0.34 GPa Tv( 26) Pressure: -0.14 GPa Tv( 27) Pressure: 0.64 GPa SCF CALCULATIONS = 28 WALL-CLOCK TIME = 4 MINUTES AND 49.020 SECONDS COMPUTATION TIME = 4 MINUTES AND 47.124 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Anyhdrite (CaSO4) (ReF) h=-342.9 hr=crc S 0.07647469 +1 0.13623191 +1 0.00701111 +1 O 3.30383469 +1 1.37924602 +1 1.48989824 +1 O 2.16825445 +1 -0.29641483 +1 2.91744936 +1 Ca 3.33631614 +1 -0.55970048 +1 -1.33315013 +1 O 3.32978437 +1 -0.99664691 +1 0.84225479 +1 O 4.55175336 +1 -0.30483085 +1 2.84022028 +1 S 3.33620133 +1 -0.00577518 +1 2.00471197 +1 O 3.42277259 +1 -2.54402778 +1 -2.31942038 +1 O 3.50094951 +1 -4.91392131 +1 -1.72056903 +1 O -1.09727827 +1 -0.20579496 +1 -0.87551297 +1 O 1.28277760 +1 -0.16992904 +1 -0.84497102 +1 Ca 3.44518203 +1 -3.01834304 +1 1.69053621 +1 Ca 0.06753661 +1 -0.42580713 +1 -2.84234965 +1 S 3.44105149 +1 -3.55029980 +1 -1.16049793 +1 O 2.22981506 +1 -3.25771740 +1 -0.31178981 +1 O 4.61138302 +1 -3.20978128 +1 -0.27282233 +1 O -1.02829736 +1 -3.16415760 +1 2.17699014 +1 O 1.35568604 +1 -3.16878714 +1 2.10596635 +1 Ca 0.17980557 +1 -2.85132308 +1 0.17886594 +1 O 0.02354101 +1 1.50229913 +1 0.55837748 +1 O 0.09529183 +1 -0.86800865 +1 1.16786671 +1 O 0.18631589 +1 -2.48999615 +1 4.18018377 +1 O 0.22013567 +1 -4.86194988 +1 3.51072255 +1 S 0.18518444 +1 -3.47388231 +1 3.01108894 +1 Tv -6.51757970 +1 0.30643986 +1 0.10508182 +1 Tv 0.00975261 +1 -0.04370125 +1 6.17317042 +1 Tv -0.07485838 +1 6.52602978 +1 0.28336105 +1