SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 12:11:15 2021
No. of days remaining = 364
Empirical Formula: C16 H48 N4 Pt2 F12 = 82 atoms
MERS=(1,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Tetramethylammonium) hexafluoroplatinate(iv) (TMAPTF01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -679.76314 KCAL/MOL = -2844.12896 KJ/MOL
H.o.F. per unit cell = -339.88157 KCAL, for 2 unit cells, unit cell = C8 H24 N2 Pt1 F6
TOTAL ENERGY = -9962.88350 EV
ELECTRONIC ENERGY = -19180885.87685 EV
CORE-CORE REPULSION = 19170922.99335 EV
VOLUME OF UNIT CELL = 842.804 CUBIC ANGSTROMS
DENSITY = 1.802 GRAMS/CC
A = 11.602 ANGSTROMS
B = 8.643 ANGSTROMS
C = 8.418 ANGSTROMS
ALPHA = 86.897 DEGREES
BETA = 90.351 DEGREES
GAMMA = 90.654 DEGREES
GRADIENT NORM = 4.99629 = 0.55175 PER ATOM
(SZ) = 0.000000
(S**2) = 0.000001
NO. OF ALPHA ELECTRONS = 118
NO. OF BETA ELECTRONS = 118
IONIZATION POTENTIAL = 8.079523 EV
ALPHA SOMO LUMO (EV) = -8.080 0.363
BETA SOMO LUMO (EV) = -8.080 0.363
MOLECULAR WEIGHT = 914.7428
Pressure required to constrain translation vectors
Tv( 83) Pressure: 0.17 GPa
Tv( 84) Pressure: 0.11 GPa
Tv( 85) Pressure: 0.01 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 3 MINUTES AND 36.250 SECONDS
COMPUTATION TIME = 3 MINUTES AND 29.175 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Tetramethylammonium) hexafluoroplatinate(iv) (TMAPTF01)
Pt 0.01734703 +1 0.21444472 +1 -0.18118234 +1
F -1.89635610 +1 0.19895908 +1 -0.16800295 +1
F 0.05040800 +1 2.12663037 +1 -0.23200763 +1
F 1.93080401 +1 0.22471301 +1 -0.19932313 +1
F 0.06603045 +1 0.33281827 +1 -2.09084189 +1
F -0.01696392 +1 -1.69858138 +1 -0.12717508 +1
F -0.03108789 +1 0.09144639 +1 1.72734174 +1
Pt -5.77916806 +1 -5.74188805 +1 1.37216004 +1
F -7.69071463 +1 -5.68790323 +1 1.31225528 +1
F -5.82687710 +1 -3.82931891 +1 1.31834156 +1
F -3.86755573 +1 -5.79095352 +1 1.43880236 +1
F -5.86154357 +1 -5.61466584 +1 -0.53481599 +1
F -5.73150188 +1 -7.65401946 +1 1.42250863 +1
F -5.69659750 +1 -5.86403040 +1 3.28030703 +1
N -2.91214228 +1 -3.45506367 +1 -2.20808852 +1
C -2.04556451 +1 -2.54384504 +1 -3.02549012 +1
H -2.66252157 +1 -1.86194159 +1 -3.64121479 +1
H -1.39496143 +1 -3.11902986 +1 -3.70664638 +1
H -1.40100069 +1 -1.92076093 +1 -2.37721851 +1
C -2.05998849 +1 -4.36071717 +1 -1.36881074 +1
H -2.68734369 +1 -5.04138102 +1 -0.76289910 +1
H -1.42193850 +1 -3.78270061 +1 -0.67899131 +1
H -1.40282371 +1 -4.98637295 +1 -2.00199432 +1
C -3.78942371 +1 -2.63053046 +1 -1.31384975 +1
H -3.18405028 +1 -2.03507983 +1 -0.60562758 +1
H -4.40725116 +1 -1.92639686 +1 -1.89942907 +1
H -4.47093325 +1 -3.27436077 +1 -0.72899115 +1
C -3.75707107 +1 -4.28880911 +1 -3.12452509 +1
H -3.12624170 +1 -4.88313860 +1 -3.81091490 +1
H -4.38785696 +1 -4.99423757 +1 -2.55409253 +1
H -4.42389357 +1 -3.65411120 +1 -3.73618403 +1
N -2.90354627 +1 -2.09616542 +1 3.43945476 +1
C -2.02327792 +1 -2.92694174 +1 2.55376603 +1
H -2.62691412 +1 -3.52906467 +1 1.84977099 +1
H -1.40528220 +1 -3.62454884 +1 3.14707951 +1
H -1.34288743 +1 -2.28750909 +1 1.96241562 +1
C -2.06198808 +1 -1.25724772 +1 4.35396834 +1
H -2.69696761 +1 -0.64701766 +1 5.02311093 +1
H -1.41899726 +1 -0.56454126 +1 3.78180372 +1
H -1.40912998 +1 -1.88937927 +1 4.98317050 +1
C -3.75515027 +1 -1.19938930 +1 2.59041020 +1
H -3.12817387 +1 -0.53046349 +1 1.97148742 +1
H -4.39854309 +1 -1.78543434 +1 1.91243539 +1
H -4.40801038 +1 -0.56133919 +1 3.21537087 +1
C -3.77170773 +1 -3.00251870 +1 4.26078128 +1
H -3.15765559 +1 -3.69214788 +1 4.86988442 +1
H -4.41303738 +1 -2.42418115 +1 4.94815081 +1
H -4.42728878 +1 -3.61539527 +1 3.61416538 +1
N 2.87410197 +1 -2.12950432 +1 3.44568933 +1
C 3.74671489 +1 -1.23625359 +1 2.61459004 +1
H 3.13730307 +1 -0.53092788 +1 2.01873444 +1
H 4.36822786 +1 -1.82282040 +1 1.91681843 +1
H 4.42208684 +1 -0.63686661 +1 3.25450452 +1
C 3.72441723 +1 -3.04232043 +1 4.27876866 +1
H 3.09697890 +1 -3.70680806 +1 4.90173463 +1
H 4.38070872 +1 -2.46581177 +1 4.95405695 +1
H 4.36391050 +1 -3.68206236 +1 3.64194274 +1
C 2.02294457 +1 -1.28584253 +1 4.34737980 +1
H 2.64926941 +1 -0.67503513 +1 5.02342660 +1
H 1.38721521 +1 -0.59485605 +1 3.76513518 +1
H 1.36064382 +1 -1.91469442 +1 4.96978772 +1
C 2.00151695 +1 -2.95082438 +1 2.54403835 +1
H 2.61035580 +1 -3.53908538 +1 1.83269297 +1
H 1.38563668 +1 -3.66161449 +1 3.12394766 +1
H 1.31816985 +1 -2.30555644 +1 1.96225499 +1
N 2.89347554 +1 -3.46222623 +1 -2.17691534 +1
C 3.74472385 +1 -4.29644347 +1 -3.08661135 +1
H 3.11799796 +1 -4.90704562 +1 -3.76291222 +1
H 4.38536028 +1 -4.98780221 +1 -2.50969580 +1
H 4.40102785 +1 -3.66095974 +1 -3.70884747 +1
C 3.76718064 +1 -2.63693614 +1 -1.27947513 +1
H 3.15869422 +1 -2.04413282 +1 -0.57181262 +1
H 4.38440682 +1 -1.93106818 +1 -1.86428774 +1
H 4.44815254 +1 -3.28046016 +1 -0.69217187 +1
C 2.03176933 +1 -2.55216425 +1 -3.00181328 +1
H 2.64953202 +1 -1.87892720 +1 -3.62452421 +1
H 1.37642846 +1 -3.12924844 +1 -3.67700697 +1
H 1.38943134 +1 -1.92280991 +1 -2.35778339 +1
C 2.03445056 +1 -4.36368971 +1 -1.34101535 +1
H 2.65570296 +1 -5.05316643 +1 -0.73831661 +1
H 1.40071776 +1 -3.78340529 +1 -0.64929430 +1
H 1.37123064 +1 -4.98120145 +1 -1.97602491 +1
Tv 11.60080126 +1 -0.11472937 +1 0.13592127 +1
Tv 0.03244814 +1 4.53339794 +1 -7.35821716 +1
Tv -0.02558874 +1 7.39556278 +1 4.02099090 +1