SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 12:45:26 2021
No. of days remaining = 363
Empirical Formula: Ni27 Cl54 = 81 atoms
MERS=(1,3,3) UHF MS=27 SHIFT=100 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) chloride (NiCl2)
h=-73.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1890.00599 KCAL/MOL = -7907.78507 KJ/MOL
H.o.F. per unit cell = -70.00022 KCAL, for 27 unit cells, unit cell = Ni1 Cl2
TOTAL ENERGY = -24724.61321 EV
ELECTRONIC ENERGY = -79608883.21142 EV
CORE-CORE REPULSION = 79584158.59821 EV
VOLUME OF UNIT CELL = 235.536 CUBIC ANGSTROMS
DENSITY = 2.741 GRAMS/CC
A = 26.173 ANGSTROMS
B = 3.227 ANGSTROMS
C = 3.235 ANGSTROMS
ALPHA = 119.961 DEGREES
BETA = 92.760 DEGREES
GAMMA = 92.869 DEGREES
VOLUME OF CLUSTER = 2119.82300 ANGSTROMS**3 = 1276.586 CM**3/MOLE
GRADIENT NORM = 4.86192 = 0.54021 PER ATOM
(SZ) = 27.000000
(S**2) = 758.036524
NO. OF ALPHA ELECTRONS = 351
NO. OF BETA ELECTRONS = 297
IONIZATION POTENTIAL = 2.672089 EV
ALPHA SOMO LUMO (EV) = -2.672 0.005
BETA SOMO LUMO (EV) = -6.528 -1.227
MOLECULAR WEIGHT = 3499.6320
Pressure required to constrain translation vectors
Tv( 82) Pressure: -0.05 GPa
Tv( 83) Pressure: -0.00 GPa
Tv( 84) Pressure: -0.04 GPa
SCF CALCULATIONS = 65
WALL-CLOCK TIME = 2 HOURS 53 MINUTES AND 30.277 SECONDS
COMPUTATION TIME = 2 HOURS 51 MINUTES AND 45.200 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) UHF MS=27 SHIFT=100 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel(ii) chloride (NiCl2)
h=-73.0 hr=crc
Ni 1.72721999 +1 0.50146861 +1 0.12808777 +1
Ni -14.65375481 +1 -4.54212633 +1 -1.02730478 +1
Ni -7.11032065 +1 -0.46947568 +1 -0.51191877 +1
Cl 8.54339936 +1 3.74531244 +1 1.86978793 +1
Cl -5.23162482 +1 -1.61089904 +1 -1.23066399 +1
Cl -8.10191141 +1 -2.39756272 +1 0.30766858 +1
Cl 2.81530562 +1 0.89348455 +1 2.12406714 +1
Cl -0.12512785 +1 1.65766255 +1 0.86633518 +1
Cl -13.79089960 +1 -2.60455839 +1 -1.86603746 +1
Ni 1.56969579 +1 2.05013658 +1 -2.69011999 +1
Ni -14.80297674 +1 -2.92689548 +1 -3.96388003 +1
Ni -7.18133574 +1 0.96491616 +1 -3.32164455 +1
Cl 8.22682449 +1 5.22068105 +1 -0.95395564 +1
Cl -5.26471666 +1 -0.03185858 +1 -4.07708613 +1
Cl -8.25683157 +1 -0.87370018 +1 -2.47858301 +1
Cl 2.66417716 +1 2.43687258 +1 -0.70001912 +1
Cl -0.28593309 +1 3.20457574 +1 -1.95629851 +1
Cl -13.77846915 +1 -0.99742781 +1 -4.64763004 +1
Ni 1.42111698 +1 3.60221018 +1 -5.51758720 +1
Ni -14.95940600 +1 -1.50354227 +1 -6.53731342 +1
Ni -7.34442285 +1 2.57933693 +1 -6.26675924 +1
Cl 8.23677031 +1 6.82699454 +1 -3.73537884 +1
Cl -5.42135978 +1 1.49132726 +1 -6.85640888 +1
Cl -8.28589625 +1 0.70602180 +1 -5.32351983 +1
Cl 2.50475741 +1 3.98788434 +1 -3.52070948 +1
Cl -0.43137572 +1 4.75943060 +1 -4.77971478 +1
Cl -14.11126883 +1 0.47229095 +1 -7.49182751 +1
Ni 2.64925858 +1 -2.60736961 +1 0.22381634 +1
Ni -13.69319695 +1 -7.77468137 +1 -0.91600044 +1
Ni -6.17528500 +1 -3.47989660 +1 -0.28273425 +1
Cl 9.41918484 +1 0.62541775 +1 1.98257597 +1
Cl -4.36884624 +1 -4.73474712 +1 -1.11862577 +1
Cl -7.05194150 +1 -5.48220881 +1 0.44105355 +1
Cl 3.73358549 +1 -2.21184308 +1 2.22159679 +1
Cl 0.80390702 +1 -1.43792598 +1 0.96576562 +1
Cl -12.86831150 +1 -5.74632469 +1 -1.77783090 +1
Ni 2.48733612 +1 -1.05030500 +1 -2.59737032 +1
Ni -13.85635252 +1 -6.15316706 +1 -3.87835662 +1
Ni -6.33653541 +1 -1.86651849 +1 -3.23091739 +1
Cl 9.11772201 +1 2.16277217 +1 -0.86704471 +1
Cl -4.52543656 +1 -3.17213654 +1 -3.97852655 +1
Cl -7.16625329 +1 -3.89975560 +1 -2.37475227 +1
Cl 3.57680925 +1 -0.66514758 +1 -0.60230237 +1
Cl 0.63479103 +1 0.11003845 +1 -1.86124658 +1
Cl -12.95918759 +1 -4.15585141 +1 -4.58417803 +1
Ni 2.33684859 +1 0.49649807 +1 -5.42254918 +1
Ni -14.08710843 +1 -4.56457249 +1 -6.56052566 +1
Ni -6.40953848 +1 -0.43927350 +1 -6.04747486 +1
Cl 8.98290041 +1 3.69151849 +1 -3.63561377 +1
Cl -4.51241693 +1 -1.56017563 +1 -6.76158726 +1
Cl -7.36801508 +1 -2.37761401 +1 -5.22207566 +1
Cl 3.41928772 +1 0.88668439 +1 -3.42732879 +1
Cl 0.48932592 +1 1.66229067 +1 -4.68856449 +1
Cl -13.13866993 +1 -2.62235156 +1 -7.39839656 +1
Ni 3.57186996 +1 -5.70496025 +1 0.31992330 +1
Ni -12.84896584 +1 -10.61514464 +1 -0.82517834 +1
Ni -5.21568050 +1 -6.72023371 +1 -0.17999122 +1
Cl 10.33283945 +1 -2.46819858 +1 2.08404070 +1
Cl -3.39156537 +1 -7.82521177 +1 -1.04087569 +1
Cl -6.23973453 +1 -8.64687878 +1 0.50350737 +1
Cl 4.65505475 +1 -5.30994446 +1 2.31687342 +1
Cl 1.72105132 +1 -4.54351443 +1 1.05943574 +1
Cl -11.78659545 +1 -8.77886373 +1 -1.68161840 +1
Ni 3.41072568 +1 -4.15592778 +1 -2.49339847 +1
Ni -12.92331057 +1 -9.18894498 +1 -3.65844958 +1
Ni -5.38177595 +1 -5.11040272 +1 -3.12427797 +1
Cl 10.16068464 +1 -0.92327683 +1 -0.73571337 +1
Cl -3.59152867 +1 -6.30137277 +1 -3.88657891 +1
Cl -6.23689972 +1 -7.04635655 +1 -2.27682041 +1
Cl 4.50435302 +1 -3.76547450 +1 -0.50564628 +1
Cl 1.55628786 +1 -2.99102719 +1 -1.76810091 +1
Cl -11.93204717 +1 -7.25451643 +1 -4.46051248 +1
Ni 3.25533055 +1 -2.60286442 +1 -5.33299229 +1
Ni -13.16338703 +1 -7.57944731 +1 -6.35949644 +1
Ni -5.53908744 +1 -3.48452775 +1 -6.07433530 +1
Cl 10.06087240 +1 0.65500284 +1 -3.55203691 +1
Cl -3.70672424 +1 -4.72252319 +1 -6.71329503 +1
Cl -6.38965279 +1 -5.47010141 +1 -5.13629825 +1
Cl 4.33709108 +1 -2.21636042 +1 -3.33312274 +1
Cl 1.40442128 +1 -1.44264639 +1 -4.59319745 +1
Cl -12.21445108 +1 -5.70585268 +1 -7.30345334 +1
Tv 24.20759750 +1 8.65630193 +1 4.90529273 +1
Tv -0.46692634 +1 4.64591361 +1 -8.47999510 +1
Tv 2.76185209 +1 -9.29839279 +1 0.28610039 +1