Time stamp: Thu Mar 11 08:55:57 2021 Argon (Ar) (ICSD 77918)

663 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   4.33 114.47  90.44  90.67    115.16  1.152           -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 25 2021 @ 12:47:32 Feb 23 2021 @ 04:13:14 ARC file Feb 28 2021 @ 21:35:37 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Argon (Ar) (ICSD 77918)
 H=0 hr=element
 Ar    -0.05372753 +1   -0.0580280 +1    0.3404329 +1
 Ar    -3.45151362 +1   -1.0548758 +1    2.3657745 +1
 Ar     5.39777150 +1    3.8087626 +1    0.4059625 +1
 Ar     1.96530995 +1    2.7753639 +1    2.3935035 +1
 Ar    -2.08469825 +1    2.8258869 +1   -1.7643172 +1
 Ar    -5.43973974 +1    1.7816906 +1    0.3330527 +1
 Ar     3.34682223 +1    6.6622592 +1   -1.7102781 +1
 Ar    -0.03017815 +1    5.6379071 +1    0.3629053 +1
 Ar    -4.13891907 +1    5.7080343 +1   -3.9544937 +1
 Ar    -7.38900039 +1    4.6360462 +1   -1.8077165 +1
 Ar     1.25888998 +1    9.4095875 +1   -3.8867730 +1
 Ar    -2.05885768 +1    8.4407082 +1   -1.7558393 +1
 Ar     1.94439347 +1   -2.9467484 +1   -1.7859285 +1
 Ar    -1.47935905 +1   -3.9644401 +1    0.3141940 +1
 Ar     7.37725751 +1    0.9152196 +1   -1.7671430 +1
 Ar     4.03721526 +1   -0.1536869 +1    0.3902913 +1
 Ar    -0.08370882 +1   -0.0698472 +1   -3.9567438 +1
 Ar    -3.52994311 +1   -1.2127596 +1   -1.9299636 +1
 Ar     5.42318152 +1    3.8007255 +1   -3.9549483 +1
 Ar     1.99653660 +1    2.6845401 +1   -1.8697096 +1
 Ar    -2.14146650 +1    2.8068150 +1   -6.1048996 +1
 Ar    -5.48139892 +1    1.6412019 +1   -4.0930605 +1
 Ar     3.32884624 +1    6.6430672 +1   -6.0772398 +1
 Ar    -0.03607036 +1    5.5261735 +1   -4.0102854 +1
 Ar     3.96609168 +1   -5.7554773 +1   -3.8917296 +1
 Ar     0.56677173 +1   -6.7242829 +1   -1.8418546 +1
 Ar     9.28601030 +1   -2.0138208 +1   -3.9081360 +1
 Ar     6.04092399 +1   -3.0384642 +1   -1.7287465 +1
 Ar     1.92027425 +1   -2.9691531 +1   -6.0646755 +1
 Ar    -1.48160986 +1   -3.9782706 +1   -4.0757975 +1
 Ar     7.33735684 +1    0.8708681 +1   -6.0610595 +1
 Ar     4.02621582 +1   -0.1922383 +1   -3.9756850 +1
 Ar    -0.12507603 +1   -0.0912835 +1   -8.0947892 +1
 Ar    -3.49421333 +1   -1.2156682 +1   -6.1139010 +1
 Ar     5.32783992 +1    3.7276022 +1   -8.0670497 +1
 Ar     1.99564428 +1    2.6348457 +1   -6.1039212 +1
 Tv    11.22487852 +1    7.9591646 +1    0.1070687 +1 
 Tv    -6.26575006 +1    8.6716767 +1   -6.9386267 +1 
 Tv     6.29056673 +1   -8.9514013 +1   -6.9866468 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 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