SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:56:27 2021
No. of days remaining = 363
Empirical Formula: Mn32 F64 = 96 atoms
MERS=(2,2,2) UHF MS=80 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) difluoride (MnF2)
h=-204.3 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6642.33763 KCAL/MOL = -27791.54066 KJ/MOL
H.o.F. per unit cell = -207.57305 KCAL, for 32 unit cells, unit cell = Mn1 F2
TOTAL ENERGY = -37355.71007 EV
ELECTRONIC ENERGY = -189388766.57321 EV
CORE-CORE REPULSION = 189351410.86314 EV
VOLUME OF UNIT CELL = 96.274 CUBIC ANGSTROMS
DENSITY = 6.412 GRAMS/CC
A = 4.604 ANGSTROMS
B = 4.575 ANGSTROMS
C = 4.572 ANGSTROMS
ALPHA = 89.775 DEGREES
BETA = 89.166 DEGREES
GAMMA = 89.352 DEGREES
VOLUME OF CLUSTER = 770.19160 ANGSTROMS**3 = 463.820 CM**3/MOLE
GRADIENT NORM = 4.51959 = 0.46128 PER ATOM
(SZ) = 80.000000
(S**2) = 6480.117286
NO. OF ALPHA ELECTRONS = 416
NO. OF BETA ELECTRONS = 256
IONIZATION POTENTIAL = 2.983901 EV
ALPHA SOMO LUMO (EV) = -2.984 1.156
BETA SOMO LUMO (EV) = -9.484 -5.640
MOLECULAR WEIGHT = 2973.9136
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.10 GPa
Tv( 98) Pressure: 0.08 GPa
Tv( 99) Pressure: 0.09 GPa
SCF CALCULATIONS = 49
WALL-CLOCK TIME = 1 HOUR 42 MINUTES AND 27.326 SECONDS
COMPUTATION TIME = 1 HOUR 41 MINUTES AND 48.493 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) UHF MS=80 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) difluoride (MnF2)
h=-204.3 hr=guess
Mn 0.37174465 +1 0.36709324 +1 -0.30555594 +1
Mn -4.20590475 +1 -2.26759278 +1 1.75566192 +1
Mn -1.96285212 +1 0.09719164 +1 1.93160560 +1
Mn -1.85052081 +1 -2.01520489 +1 -0.51892249 +1
F -0.77217726 +1 -2.87118315 +1 0.90222664 +1
F -1.25371750 +1 2.24933477 +1 2.41325188 +1
F -3.70644124 +1 -2.78525585 +1 -0.49939546 +1
F -1.72273276 +1 -0.19167835 +1 0.42287240 +1
F -5.10501294 +1 -1.18070859 +1 0.33272632 +1
F 0.21976661 +1 -1.34939627 +1 -0.70411600 +1
F -2.73406770 +1 -1.87201032 +1 1.56297436 +1
F 0.23729301 +1 0.72762121 +1 1.64848433 +1
Mn 3.58076814 +1 -2.47193335 +1 -2.06275881 +1
Mn -0.96374660 +1 -5.06565336 +1 0.03369963 +1
Mn 1.25585382 +1 -2.70122549 +1 0.21118169 +1
Mn 1.36141200 +1 -4.81414110 +1 -2.22745946 +1
F 2.34861408 +1 -5.80813790 +1 -0.85890515 +1
F 1.42750460 +1 -0.90216442 +1 0.50329844 +1
F -0.47528018 +1 -5.63139169 +1 -2.26439743 +1
F 1.30889360 +1 -2.87198401 +1 -1.96579901 +1
F -1.75412975 +1 -4.06641450 +1 -0.96998981 +1
F 3.37312701 +1 -4.07491138 +1 -2.17354479 +1
F 0.47237616 +1 -4.44502455 +1 -0.33696984 +1
F 3.20925385 +1 -2.39904200 +1 -0.49202082 +1
Mn 1.81361452 +1 3.66533067 +1 -3.18376264 +1
Mn -2.77181807 +1 1.04071816 +1 -1.08511293 +1
Mn -0.52991724 +1 3.38598589 +1 -0.90533198 +1
Mn -0.41231510 +1 1.28511564 +1 -3.36816276 +1
F 0.82943338 +1 0.57408681 +1 -2.13297350 +1
F 0.21272036 +1 5.37849436 +1 -0.54665362 +1
F -2.30843101 +1 0.50432412 +1 -3.35676536 +1
F -0.48710689 +1 3.10420545 +1 -2.45408689 +1
F -3.57745152 +1 2.18795036 +1 -2.25276100 +1
F 1.45488150 +1 2.12920996 +1 -3.42609791 +1
F -1.26800812 +1 1.29715157 +1 -1.30625636 +1
F 1.55079444 +1 3.70416618 +1 -1.61349768 +1
Mn 5.02941229 +1 0.81954294 +1 -4.90478170 +1
Mn 0.48315990 +1 -1.78101654 +1 -2.79798769 +1
Mn 2.70781983 +1 0.59420984 +1 -2.64762493 +1
Mn 2.79891851 +1 -1.53862647 +1 -5.07170895 +1
F 3.81130231 +1 -2.55825557 +1 -3.63508004 +1
F 3.43302816 +1 2.42651192 +1 -2.20147647 +1
F 0.97706397 +1 -2.33270755 +1 -5.03057411 +1
F 2.70816911 +1 0.53463315 +1 -4.62544677 +1
F -0.31416065 +1 -0.67046082 +1 -3.63828212 +1
F 4.71827944 +1 -0.74707195 +1 -5.07446454 +1
F 1.89877228 +1 -1.12654700 +1 -3.15855165 +1
F 4.72171274 +1 0.82293861 +1 -3.33506851 +1
Mn 3.38066954 +1 1.76333774 +1 2.81249002 +1
Mn -1.18418383 +1 -0.84656633 +1 4.90644271 +1
Mn 1.02445263 +1 1.52535197 +1 5.08285510 +1
Mn 1.14701554 +1 -0.58890964 +1 2.65421089 +1
F 2.18138986 +1 -1.50219235 +1 4.03730218 +1
F 1.74638880 +1 3.46795277 +1 5.54274746 +1
F -0.78611660 +1 -1.33542047 +1 2.65318479 +1
F 1.19847071 +1 1.43086838 +1 3.55586146 +1
F -2.05872101 +1 0.36111958 +1 3.48442804 +1
F 3.08463509 +1 0.18854966 +1 2.67697180 +1
F 0.26605261 +1 -0.35275994 +1 4.62781250 +1
F 3.20641036 +1 1.89077497 +1 4.43245175 +1
Mn 6.55630672 +1 -1.04713490 +1 1.05512294 +1
Mn 2.02121450 +1 -3.64133411 +1 3.18036322 +1
Mn 4.25062664 +1 -1.29637034 +1 3.36470066 +1
Mn 4.35493791 +1 -3.42256230 +1 0.91229756 +1
F 5.29488559 +1 -4.43730415 +1 2.26635891 +1
F 5.02472176 +1 0.55792448 +1 4.02335656 +1
F 2.49364070 +1 -4.20458413 +1 0.94924076 +1
F 4.11237935 +1 -1.61452543 +1 1.47094795 +1
F 1.29021508 +1 -2.53074047 +1 2.17470567 +1
F 6.15719462 +1 -2.60582126 +1 1.02688363 +1
F 3.49011151 +1 -3.07983103 +1 2.89640663 +1
F 6.04470210 +1 -0.95426631 +1 2.58011876 +1
Mn 4.81605671 +1 5.06723725 +1 -0.02362946 +1
Mn 0.25079089 +1 2.46413543 +1 2.08160457 +1
Mn 2.46498908 +1 4.79898198 +1 2.23024190 +1
Mn 2.57815845 +1 2.70692376 +1 -0.20264144 +1
F 3.71506659 +1 1.67559980 +1 1.26620056 +1
F 3.19894646 +1 6.75930615 +1 2.64714855 +1
F 0.56317113 +1 2.07052155 +1 -0.21975749 +1
F 2.41868055 +1 4.58107981 +1 0.32571240 +1
F -0.62981284 +1 3.69252409 +1 0.64973094 +1
F 4.47784604 +1 3.52917429 +1 -0.20307380 +1
F 1.72966624 +1 2.77869335 +1 1.75637314 +1
F 4.59175696 +1 5.12951533 +1 1.58934996 +1
Mn 8.01801250 +1 2.23837346 +1 -1.76385141 +1
Mn 3.46873375 +1 -0.30098711 +1 0.31630391 +1
Mn 5.70248436 +1 1.99812556 +1 0.50509511 +1
Mn 5.79504658 +1 -0.10560095 +1 -1.91521683 +1
F 6.84456308 +1 -1.29477347 +1 -0.53149947 +1
F 6.46038675 +1 3.78173799 +1 1.07481494 +1
F 3.84145851 +1 -0.89444075 +1 -1.88699087 +1
F 5.64065290 +1 1.86034314 +1 -1.49492878 +1
F 2.49944856 +1 0.88462846 +1 -0.62676199 +1
F 7.67773274 +1 0.68724581 +1 -1.91045171 +1
F 5.16215532 +1 0.05538945 +1 0.08166813 +1
F 7.71420934 +1 2.28913930 +1 -0.20114473 +1
Tv 6.44991287 +1 -5.61328722 +1 -3.41767015 +1
Tv 2.88859445 +1 6.59013662 +1 -5.65121595 +1
Tv 5.99070573 +1 2.82824346 +1 6.30206081 +1