SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 13:26:28 2021
No. of days remaining = 363
Empirical Formula: Ni24 F48 = 72 atoms
RELSCF=100 MERS=(2,2,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) fluoride (NiF2)
h=-156.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3310.00100 KCAL/MOL = -13849.04418 KJ/MOL
H.o.F. per unit cell = -137.91671 KCAL, for 24 unit cells, unit cell = Ni1 F2
TOTAL ENERGY = -31505.34267 EV
ELECTRONIC ENERGY = -164466805.49230 EV
CORE-CORE REPULSION = 164435300.14963 EV
VOLUME OF UNIT CELL = 53.976 CUBIC ANGSTROMS
DENSITY = 5.950 GRAMS/CC
A = 4.431 ANGSTROMS
B = 5.091 ANGSTROMS
C = 2.700 ANGSTROMS
ALPHA = 83.179 DEGREES
BETA = 89.505 DEGREES
GAMMA = 63.346 DEGREES
VOLUME OF CLUSTER = 647.70970 ANGSTROMS**3 = 390.060 CM**3/MOLE
GRADIENT NORM = 4.06567 = 0.47914 PER ATOM
(SZ) = 0.000000
(S**2) = 30.082961
NO. OF ALPHA ELECTRONS = 288
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = -3.270356 EV
ALPHA SOMO LUMO (EV) = 2.914 7.755
BETA SOMO LUMO (EV) = 3.270 7.732
MOLECULAR WEIGHT = 2320.9632
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.03 GPa
Tv( 74) Pressure: -0.05 GPa
Tv( 75) Pressure: -0.00 GPa
SCF CALCULATIONS = 150
WALL-CLOCK TIME = 3 HOURS 32 MINUTES AND 49.293 SECONDS
COMPUTATION TIME = 3 HOURS 30 MINUTES AND 34.733 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(2,2,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) fluoride (NiF2)
h=-156.7 hr=crc
Ni 1.04282178 +1 -0.04221763 +1 -0.15017424 +1
Ni -7.27513904 +1 1.98826266 +1 -0.77422544 +1
F -4.73006095 +1 4.10467952 +1 -2.26124552 +1
F 1.06177254 +1 -1.59571419 +1 0.69823000 +1
F -0.55435297 +1 -0.66305967 +1 -0.59333351 +1
F -5.72557825 +1 2.65951100 +1 -0.02721011 +1
Ni 3.95051637 +1 -1.50736966 +1 2.45118269 +1
Ni 0.50793349 +1 -1.03630270 +1 2.31940664 +1
F 0.08221957 +1 0.25215010 +1 1.27667755 +1
F 2.93493585 +1 -2.56406769 +1 3.54565167 +1
F 3.55887013 +1 -2.92853272 +1 1.34877378 +1
F 2.26626678 +1 -1.02338817 +1 2.25166061 +1
Ni 2.39028997 +1 -0.66252176 +1 -2.55810164 +1
Ni -0.54910744 +1 -0.61438575 +1 -2.51529852 +1
F -0.82562044 +1 1.15398891 +1 -2.22448820 +1
F 2.61469181 +1 -2.43643758 +1 -2.28457206 +1
F 0.94160441 +1 -1.43822152 +1 -3.23000934 +1
F 0.97462513 +1 0.14775871 +1 -1.87517556 +1
Ni 5.38125357 +1 -2.72260858 +1 0.71738885 +1
Ni 2.79721999 +1 -2.55613277 +1 -0.33703333 +1
F 2.48883833 +1 -0.85639620 +1 -0.80667611 +1
F 5.46038384 +1 -4.48712100 +1 0.80648417 +1
F 7.86043417 +1 -4.31040298 +1 -0.67958539 +1
F 4.50646625 +1 -1.93332850 +1 -0.57655561 +1
Ni 2.52910375 +1 2.25556891 +1 0.09908504 +1
Ni -5.80949527 +1 4.26384848 +1 -0.84844654 +1
F -5.57347001 +1 6.03422664 +1 -1.19057061 +1
F 2.33027554 +1 0.61623313 +1 0.78796323 +1
F 0.85071824 +1 1.69517541 +1 -0.37344575 +1
F -4.20184074 +1 4.80836230 +1 0.03034108 +1
Ni 5.66520793 +1 0.68924200 +1 2.25596201 +1
Ni 2.66667892 +1 0.73015231 +1 2.51901318 +1
F 2.27392868 +1 2.38783479 +1 1.90097544 +1
F 3.61816071 +1 -0.30897047 +1 3.64530783 +1
F 4.11670420 +1 0.15183821 +1 1.68428505 +1
F 3.06679087 +1 1.90225101 +1 3.74483991 +1
Ni 3.73578589 +1 1.59516719 +1 -2.50740031 +1
Ni 0.82260506 +1 1.88951808 +1 -2.28203772 +1
F 0.41428948 +1 3.70208855 +1 -1.74103107 +1
F 4.00062680 +1 -0.12857463 +1 -2.23990351 +1
F 2.23549821 +1 1.00434525 +1 -3.33742159 +1
F 2.40702017 +1 2.50050918 +1 -1.69618816 +1
Ni 7.24667459 +1 -0.71509722 +1 0.72274283 +1
Ni 4.03445754 +1 -0.23780202 +1 -0.10998867 +1
F 3.93335743 +1 1.41869245 +1 -0.70863804 +1
F 5.77408870 +1 -1.21788065 +1 1.74645451 +1
F 6.94394449 +1 -2.25086795 +1 -0.00757371 +1
F 5.77754252 +1 0.37177581 +1 0.05810126 +1
Ni 3.90951264 +1 4.54945527 +1 0.15113857 +1
Ni -3.93547182 +1 6.34171951 +1 -0.70177364 +1
F -3.39044945 +1 7.64265755 +1 -1.74489024 +1
F 4.07954070 +1 2.91779480 +1 0.90929222 +1
F 2.19849491 +1 4.07014304 +1 -0.11238128 +1
F -2.67680551 +1 7.18519994 +1 0.23174018 +1
Ni 6.43885303 +1 3.33885984 +1 2.64825443 +1
Ni 3.65922606 +1 3.22250800 +1 2.63286963 +1
F 3.41708603 +1 4.82905668 +1 1.86250614 +1
F 5.10847549 +1 2.21578608 +1 3.10441277 +1
F 6.17751517 +1 2.19085931 +1 1.35581168 +1
F 5.02064472 +1 4.25310012 +1 3.14996352 +1
Ni 5.20087388 +1 3.86890695 +1 -2.35086305 +1
Ni 2.09027240 +1 4.18414354 +1 -1.88150211 +1
F 1.88883650 +1 5.89066116 +1 -2.35101025 +1
F 5.43410952 +1 2.16033715 +1 -2.02972072 +1
F 3.91943495 +1 3.16367454 +1 -3.34114572 +1
F 3.73397032 +1 4.58276858 +1 -1.65279094 +1
Ni 7.96800565 +1 1.96791897 +1 1.05869817 +1
Ni 5.42576471 +1 2.11774529 +1 -0.18785691 +1
F 5.37683852 +1 3.81166896 +1 -0.60842443 +1
F 7.48277594 +1 0.44695972 +1 1.95931265 +1
F 8.00960142 +1 0.60855692 +1 -0.11878239 +1
F 7.16092850 +1 2.59175633 +1 -0.47750525 +1
Tv 5.87403104 +1 -3.69190284 +1 5.51344636 +1
Tv 8.53594485 +1 -3.64234953 +1 -4.19088738 +1
Tv 4.21690625 +1 6.90969510 +1 0.24654412 +1