Time stamp: Sun Jul 12 08:52:02 2020 Argon (Ar) (ICSD 77918)

661 Argon (Ar) (ICSD 77918)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     6.20   3.80   3.80 120.00  90.00  90.00     77.53  1.711            0.3 calc'd using PM7
                                       PM7:     6.88   4.25   4.31 114.88  90.49  90.70    114.21  1.162           -0.5 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     6.83   4.11   4.30 116.90  91.18  90.32    107.55  1.234           -0.8 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 14:13:09 Mar 06 2020 @ 13:48:45 ARC file May 22 2020 @ 21:16:53
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(2,3,3) GNORM=4
 Argon (Ar) (ICSD 77918)
 H=0 hr=element
 Ar    -0.05130352 +1   -0.0559294 +1    0.3386106 +1
 Ar    -3.44962944 +1   -1.0530673 +1    2.3616797 +1
 Ar     5.39529472 +1    3.8069532 +1    0.4038589 +1
 Ar     1.96393780 +1    2.7740707 +1    2.3888628 +1
 Ar    -2.08145549 +1    2.8272828 +1   -1.7655282 +1
 Ar    -5.43686936 +1    1.7803446 +1    0.3312761 +1
 Ar     3.34459678 +1    6.6599203 +1   -1.7115844 +1
 Ar    -0.02838221 +1    5.6357710 +1    0.3605441 +1
 Ar    -4.13640733 +1    5.7061358 +1   -3.9521027 +1
 Ar    -7.38505930 +1    4.6342729 +1   -1.8089252 +1
 Ar     1.25752101 +1    9.4048792 +1   -3.8849017 +1
 Ar    -2.05613457 +1    8.4374193 +1   -1.7575940 +1
 Ar     1.94597951 +1   -2.9481766 +1   -1.7880128 +1
 Ar    -1.47800356 +1   -3.9615852 +1    0.3116773 +1
 Ar     7.37405165 +1    0.9136675 +1   -1.7690322 +1
 Ar     4.03482820 +1   -0.1522733 +1    0.3876632 +1
 Ar    -0.08076587 +1   -0.0676059 +1   -3.9586448 +1
 Ar    -3.52779004 +1   -1.2141178 +1   -1.9324576 +1
 Ar     5.42175322 +1    3.7987114 +1   -3.9572840 +1
 Ar     1.99358664 +1    2.6819000 +1   -1.8717437 +1
 Ar    -2.13875620 +1    2.8054232 +1   -6.1018975 +1
 Ar    -5.47733681 +1    1.6386627 +1   -4.0946046 +1
 Ar     3.32754668 +1    6.6402092 +1   -6.0748823 +1
 Ar    -0.03748973 +1    5.5231050 +1   -4.0092767 +1
 Ar     3.96342364 +1   -5.7511965 +1   -3.8891097 +1
 Ar     0.56808603 +1   -6.7186579 +1   -1.8433551 +1
 Ar     9.28177496 +1   -2.0117380 +1   -3.9064088 +1
 Ar     6.03814264 +1   -3.0362266 +1   -1.7313283 +1
 Ar     1.91814021 +1   -2.9664729 +1   -6.0614588 +1
 Ar    -1.48053272 +1   -3.9736986 +1   -4.0769340 +1
 Ar     7.33358436 +1    0.8727830 +1   -6.0585247 +1
 Ar     4.02374640 +1   -0.1908108 +1   -3.9746704 +1
 Ar    -0.12398499 +1   -0.0888086 +1   -8.0888764 +1
 Ar    -3.49118370 +1   -1.2144133 +1   -6.1098890 +1
 Ar     5.32525316 +1    3.7257939 +1   -8.0616953 +1
 Ar     1.99370985 +1    2.6317336 +1   -6.1020175 +1
 Tv    11.22191623 +1    7.9568376 +1    0.1059620 +1 
 Tv    -6.28499042 +1    8.6874114 +1   -6.8715612 +1 
 Tv     6.26668456 +1   -8.9372505 +1   -6.9438378 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,3,3) GNORM=4 PM6-D3H4 THREADS=1
 Argon (Ar) (ICSD 77918) (PM6-D3H4)

 Ar    -0.12529027 +1   -0.0189505 +1    0.3560970 +1
 Ar    -3.45310778 +1   -1.0025750 +1    2.4552321 +1
 Ar     5.42126023 +1    3.8843372 +1    0.4597150 +1
 Ar     1.96965000 +1    2.8318342 +1    2.4878269 +1
 Ar    -2.16362599 +1    2.8338840 +1   -1.7621159 +1
 Ar    -5.49059417 +1    1.8479268 +1    0.3927460 +1
 Ar     3.38785340 +1    6.7396246 +1   -1.6787117 +1
 Ar    -0.03648198 +1    5.7113603 +1    0.4242159 +1
 Ar    -4.16655474 +1    5.6742156 +1   -3.9636411 +1
 Ar    -7.46080037 +1    4.7050897 +1   -1.7754619 +1
 Ar     1.33327241 +1    9.5070319 +1   -3.8679781 +1
 Ar    -2.08055114 +1    8.5176957 +1   -1.7319322 +1
 Ar     1.89551089 +1   -2.9084711 +1   -1.7823667 +1
 Ar    -1.49565186 +1   -3.9880585 +1    0.3569280 +1
 Ar     7.43126714 +1    0.9918080 +1   -1.7167181 +1
 Ar     4.05049613 +1   -0.0761969 +1    0.4132867 +1
 Ar    -0.14942468 +1   -0.0897006 +1   -3.9199260 +1
 Ar    -3.55521327 +1   -1.1730501 +1   -1.8219990 +1
 Ar     5.45179364 +1    3.8589631 +1   -3.8782707 +1
 Ar     2.04598920 +1    2.7760939 +1   -1.7800429 +1
 Ar    -2.15377925 +1    2.7627555 +1   -6.1132742 +1
 Ar    -5.53454371 +1    1.6942259 +1   -3.9832820 +1
 Ar     3.39245626 +1    6.6741724 +1   -6.0568082 +1
 Ar     0.00136884 +1    5.5952637 +1   -3.9173289 +1
 Ar     3.97722565 +1   -5.8315060 +1   -3.9684540 +1
 Ar     0.56368503 +1   -6.8206934 +1   -1.8322693 +1
 Ar     9.35752316 +1   -2.0189147 +1   -3.9243931 +1
 Ar     6.06317070 +1   -2.9878246 +1   -1.7362256 +1
 Ar     1.93358163 +1   -3.0248758 +1   -6.1240249 +1
 Ar    -1.49068343 +1   -4.0533447 +1   -4.0212079 +1
 Ar     7.38751534 +1    0.8381843 +1   -6.0926287 +1
 Ar     4.06049545 +1   -0.1475308 +1   -3.9378445 +1
 Ar    -0.07275727 +1   -0.1455335 +1   -8.1878461 +1
 Ar    -3.52480058 +1   -1.1980676 +1   -6.1595564 +1
 Ar     5.34962182 +1    3.6885947 +1   -8.1552197 +1
 Ar     2.02174586 +1    2.7051114 +1   -6.0561087 +1
 Tv    11.15015209 +1    7.8808059 +1    0.0500492 +1 
 Tv    -6.08546609 +1    8.5324466 +1   -6.5045353 +1 
 Tv     6.16239032 +1   -9.1369467 +1   -6.6908491 +1