SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:51:53 2021
No. of days remaining = 365
Empirical Formula: Ag32 F32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver(i) fluoride AgF)
h=-48.9 hr=crc
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 318.12307 KCAL/MOL = 1331.02691 KJ/MOL
H.o.F. per unit cell = 9.94135 KCAL, for 32 unit cells, unit cell = Ag1 F1
TOTAL ENERGY = -32246.79243 EV
ELECTRONIC ENERGY = -35378634.94752 EV
CORE-CORE REPULSION = 35346388.15509 EV
VOLUME OF UNIT CELL = 769.124 CUBIC ANGSTROMS
DENSITY = 1.096 GRAMS/CC
A = 9.255 ANGSTROMS
B = 9.813 ANGSTROMS
C = 9.500 ANGSTROMS
ALPHA = 109.835 DEGREES
BETA = 94.381 DEGREES
GAMMA = 105.390 DEGREES
VOLUME OF CLUSTER = 6152.99461 ANGSTROMS**3 = 3705.417 CM**3/MOLE
GRADIENT NORM = 3.50195 = 0.43774 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 8.934725 EV
HOMO LUMO ENERGIES (EV) = -8.935 -5.508
MOLECULAR WEIGHT = 4059.7248
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.01 GPa
Tv( 66) Pressure: -0.00 GPa
Tv( 67) Pressure: 0.00 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 19.031 SECONDS
COMPUTATION TIME = 18.721 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver(i) fluoride AgF)
h=-48.9 hr=crc
Ag -2.36669335 +1 -0.01095416 +1 -2.05331015 +1
F -2.04954782 +1 0.73400605 +1 -4.80979193 +1
F 0.49635200 +1 -3.14138595 +1 -3.16347469 +1
F -3.78529353 +1 1.00603060 +1 -0.07313521 +1
Ag -4.92632993 +1 -0.81625791 +1 -1.62435930 +1
Ag -4.32662590 +1 1.18565763 +1 -3.36476370 +1
Ag -3.63750191 +1 -1.35745534 +1 -4.08143852 +1
F -5.90422015 +1 -1.79640922 +1 -3.51199852 +1
Ag 6.04624372 +1 4.85264573 +1 -3.49149613 +1
F 2.50134702 +1 2.62180090 +1 -3.03916394 +1
F 5.26329363 +1 3.32097579 +1 -4.86765450 +1
F 3.18450698 +1 1.62084414 +1 -2.31014010 +1
Ag 2.51042831 +1 -3.57020129 +1 -3.58505273 +1
Ag -0.10675588 +1 0.41852125 +1 -5.65488258 +1
Ag 3.97211393 +1 2.07131919 +1 -6.28390286 +1
F 2.05576371 +1 0.99804012 +1 -6.20526696 +1
Ag -3.46816282 +1 3.43764848 +1 2.83640344 +1
F -3.44351539 +1 5.64631143 +1 1.35217437 +1
F -1.64639739 +1 3.66710644 +1 1.63858454 +1
F -5.66882306 +1 3.04762430 +1 3.46962647 +1
Ag -5.41050221 +1 1.88824449 +1 1.35255468 +1
Ag -5.55602441 +1 4.76562420 +1 1.50585168 +1
Ag -3.49220146 +1 3.51527249 +1 0.03418396 +1
F -6.11551709 +1 3.39097981 +1 -0.36202243 +1
Ag 5.75214314 +1 8.41793692 +1 -0.52879104 +1
F 4.55905693 +1 10.22314025 +1 -1.58143957 +1
F 5.33141522 +1 6.41110495 +1 -1.97425058 +1
F 4.57811188 +1 7.94619815 +1 1.51253040 +1
Ag 3.65663057 +1 6.46975019 +1 -0.14546221 +1
Ag 3.09572679 +1 9.24340585 +1 0.08199223 +1
Ag 3.66113674 +1 8.17893245 +1 -2.48021268 +1
F 1.78551593 +1 7.56536380 +1 -1.18041998 +1
Ag 0.59060045 +1 -7.12698908 +1 3.90531445 +1
F 0.40870662 +1 -5.32385623 +1 2.32562256 +1
F 0.36680775 +1 -9.13084273 +1 2.56978327 +1
F -1.43518616 +1 -6.99829506 +1 5.25094264 +1
Ag -1.82252293 +1 -8.56319860 +1 3.45104409 +1
Ag -1.79995658 +1 -5.71442481 +1 3.24508189 +1
Ag -0.50693394 +1 -7.30167470 +1 1.26833969 +1
F -2.89806351 +1 -7.24617390 +1 1.73097765 +1
Ag 8.22517169 +1 -4.02455596 +1 -0.57651319 +1
F 7.54623227 +1 -1.74781912 +1 -1.11719631 +1
F 8.23321571 +1 -5.20585420 +1 -2.69778277 +1
F 6.35623462 +1 -4.96411589 +1 0.64913224 +1
Ag 6.08842346 +1 -5.55496576 +1 -1.67021890 +1
Ag 5.57419278 +1 -2.98468648 +1 -0.48459473 +1
Ag 7.00076846 +1 -3.15287366 +1 -2.98719681 +1
F 4.70034486 +1 -3.80621273 +1 -2.65294228 +1
Ag 1.26119005 +1 0.46906067 +1 9.94246411 +1
F 0.35450659 +1 2.29388980 +1 8.64553941 +1
F 1.59439911 +1 -1.32158981 +1 8.36110892 +1
F -0.54336474 +1 -0.26136201 +1 11.36454987 +1
Ag -0.58024959 +1 -1.63402678 +1 9.38235937 +1
Ag -1.50517140 +1 1.06105033 +1 9.58449078 +1
Ag 0.07988031 +1 0.26480183 +1 7.35168176 +1
F -2.13608308 +1 -0.54622504 +1 7.89440506 +1
Ag 9.17587453 +1 3.23250482 +1 7.04842098 +1
F 8.40979407 +1 4.94392220 +1 5.47444977 +1
F 9.66515318 +1 1.29318421 +1 5.63517392 +1
F 7.16538010 +1 2.57980672 +1 8.27525560 +1
Ag 7.40007916 +1 1.08799252 +1 6.40892164 +1
Ag 6.47562213 +1 3.77677436 +1 6.30320391 +1
Ag 8.32282358 +1 2.82484329 +1 4.35135947 +1
F 6.05069198 +1 2.05042298 +1 4.64087778 +1
Tv 16.19144624 +1 5.02220761 +1 -7.43052903 +1
Tv -5.60328453 +1 15.21945897 +1 11.05089726 +1
Tv 7.57955456 +1 -13.50989249 +1 11.00039260 +1