SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 10:44:08 2021
No. of days remaining = 363
Empirical Formula: Ni27 Br54 = 81 atoms
MERS=(3,1,3) UHF MS=27 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) bromide (NiBr2)
h=-50.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1289.34919 KCAL/MOL = -5394.63700 KJ/MOL
H.o.F. per unit cell = -47.75367 KCAL, for 27 unit cells, unit cell = Ni1 Br2
TOTAL ENERGY = -22319.62630 EV
ELECTRONIC ENERGY = -79529694.43514 EV
CORE-CORE REPULSION = 79507374.80884 EV
VOLUME OF UNIT CELL = 244.176 CUBIC ANGSTROMS
DENSITY = 4.458 GRAMS/CC
A = 3.569 ANGSTROMS
B = 22.128 ANGSTROMS
C = 3.568 ANGSTROMS
ALPHA = 92.358 DEGREES
BETA = 60.258 DEGREES
GAMMA = 93.455 DEGREES
VOLUME OF CLUSTER = 2197.58511 ANGSTROMS**3 = 1323.416 CM**3/MOLE
GRADIENT NORM = 4.81869 = 0.53541 PER ATOM
(SZ) = 27.000000
(S**2) = 756.033854
NO. OF ALPHA ELECTRONS = 351
NO. OF BETA ELECTRONS = 297
IONIZATION POTENTIAL = 6.765683 EV
ALPHA SOMO LUMO (EV) = -6.766 2.766
BETA SOMO LUMO (EV) = -6.818 -0.330
MOLECULAR WEIGHT = 5899.9860
Pressure required to constrain translation vectors
Tv( 82) Pressure: 0.03 GPa
Tv( 83) Pressure: 0.20 GPa
Tv( 84) Pressure: -0.01 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 53 MINUTES AND 23.969 SECONDS
COMPUTATION TIME = 53 MINUTES AND 4.939 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,3) UHF MS=27 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) bromide (NiBr2)
h=-50.7 hr=crc
Ni 1.07375983 +1 0.22386955 +1 0.10580063 +1
Ni -13.55126808 +1 -1.05710323 +1 -1.34314763 +1
Br -12.18774189 +1 -3.08031557 +1 -1.63872111 +1
Br -0.20693013 +1 -3.81880241 +1 -0.76911918 +1
Br 2.43294272 +1 -1.80005326 +1 -0.19028715 +1
Br -7.58878192 +1 -1.46765879 +1 -0.88232370 +1
Br -4.95156113 +1 0.54500591 +1 -0.30359623 +1
Br 7.10953103 +1 -0.40712893 +1 0.67447822 +1
Ni -6.22710655 +1 -3.49416882 +1 -1.17772174 +1
Ni 1.15946996 +1 3.59015134 +1 -1.06764284 +1
Ni -13.46369947 +1 2.31300046 +1 -2.51554021 +1
Br -12.10053367 +1 0.28977031 +1 -2.80699543 +1
Br -0.12123015 +1 -0.44452018 +1 -1.93761175 +1
Br 2.51954733 +1 1.56882366 +1 -1.36130091 +1
Br -7.50574296 +1 1.89998054 +1 -2.05114350 +1
Br -4.87427865 +1 3.91114314 +1 -1.47706557 +1
Br 7.19660400 +1 2.96150407 +1 -0.49738722 +1
Ni -6.14216958 +1 -0.12257116 +1 -2.34790475 +1
Ni 1.24632536 +1 6.95994260 +1 -2.23816768 +1
Ni -13.37404787 +1 5.67780947 +1 -3.68716953 +1
Br -12.01246202 +1 3.65587423 +1 -3.98043323 +1
Br -0.03330209 +1 2.92147779 +1 -3.11158190 +1
Br 2.60596787 +1 4.93749362 +1 -2.53365089 +1
Br -7.42173100 +1 5.26822270 +1 -3.22856112 +1
Br -4.78008953 +1 7.28105761 +1 -2.64683444 +1
Br 7.28496955 +1 6.32740842 +1 -1.66742923 +1
Ni -6.06144876 +1 3.24455565 +1 -3.52374073 +1
Ni 0.91495114 +1 2.91243206 +1 2.44399419 +1
Ni -13.70717929 +1 1.63280467 +1 0.99506972 +1
Br -12.34740585 +1 -0.39057217 +1 0.69478842 +1
Br -0.36911972 +1 -1.12649472 +1 1.57127611 +1
Br 2.27333240 +1 0.88914941 +1 2.14696556 +1
Br -7.75212691 +1 1.21855686 +1 1.46347286 +1
Br -5.10786462 +1 3.23084910 +1 2.03292314 +1
Br 6.95369937 +1 2.28116696 +1 3.01387843 +1
Ni -6.39428241 +1 -0.80447332 +1 1.16197024 +1
Ni 1.00087744 +1 6.27792245 +1 1.27125772 +1
Ni -13.61614464 +1 4.99949939 +1 -0.17712410 +1
Br -12.26239703 +1 2.97735643 +1 -0.47406560 +1
Br -0.28508706 +1 2.24569746 +1 0.40198626 +1
Br 2.35858756 +1 4.25699390 +1 0.97487002 +1
Br -7.67159629 +1 4.58846890 +1 0.28911627 +1
Br -5.02409295 +1 6.59586522 +1 0.85893745 +1
Br 7.04709918 +1 5.64905875 +1 1.84246527 +1
Ni -6.31296356 +1 2.56613549 +1 -0.00471348 +1
Ni 1.08995195 +1 9.64730504 +1 0.10134064 +1
Ni -13.52625052 +1 8.36768232 +1 -1.34899409 +1
Br -12.17175369 +1 6.34459156 +1 -1.64679965 +1
Br -0.19892306 +1 5.61287430 +1 -0.77155733 +1
Br 2.44640654 +1 7.62426365 +1 -0.19665846 +1
Br -7.58215315 +1 7.95692963 +1 -0.88480968 +1
Br -4.93818812 +1 9.96900320 +1 -0.30632510 +1
Br 7.13058171 +1 9.01571694 +1 0.67141611 +1
Ni -6.22801174 +1 5.93380504 +1 -1.18319244 +1
Ni 0.75269792 +1 5.60191165 +1 4.78268246 +1
Ni -13.86260644 +1 4.31792609 +1 3.33293505 +1
Br -12.50184192 +1 2.29575083 +1 3.03504802 +1
Br -0.52549510 +1 1.56080027 +1 3.90913561 +1
Br 2.11242520 +1 3.57902944 +1 4.48612778 +1
Br -7.90890389 +1 3.90590378 +1 3.79878879 +1
Br -5.26798107 +1 5.92388090 +1 4.37221463 +1
Br 6.79359099 +1 4.96822933 +1 5.34863737 +1
Ni -6.54888374 +1 1.88394373 +1 3.50405407 +1
Ni 0.84163102 +1 8.96719926 +1 3.61008504 +1
Ni -13.77145569 +1 7.68754811 +1 2.16247915 +1
Br -12.41592937 +1 5.66392723 +1 1.86683690 +1
Br -0.44437482 +1 4.93365459 +1 2.74051303 +1
Br 2.19874412 +1 6.94481807 +1 3.31461347 +1
Br -7.82503997 +1 7.27332428 +1 2.62751537 +1
Br -5.18507535 +1 9.29170195 +1 3.19912347 +1
Br 6.88246752 +1 8.33546679 +1 4.17610094 +1
Ni -6.46492860 +1 5.25186117 +1 2.33022945 +1
Ni 0.92683274 +1 12.33989964 +1 2.43914155 +1
Ni -13.68372431 +1 11.05211446 +1 0.98875404 +1
Br -12.32480376 +1 9.03188795 +1 0.69449522 +1
Br -0.35524776 +1 8.30048088 +1 1.56678658 +1
Br 2.28699064 +1 10.31497299 +1 2.14357273 +1
Br -7.74084107 +1 10.64302906 +1 1.45098607 +1
Br -5.09287345 +1 12.66147693 +1 2.03238164 +1
Br 6.96816267 +1 11.70171164 +1 3.00576301 +1
Ni -6.38113327 +1 8.61629153 +1 1.15842418 +1
Tv 0.25705742 +1 10.11088160 +1 -3.51027672 +1
Tv 22.01790598 +1 -1.37404027 +1 1.72214030 +1
Tv -0.48765816 +1 8.07050944 +1 7.01478440 +1