Time stamp: Sun Jul 12 08:52:02 2020 Orpiment (As2S3)

1139 Orpiment (As2S3)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.58   4.26  12.19  70.25  90.00  90.00    467.71  3.494          -31.9 calc'd using PM7
                                       PM7:     8.03   4.87  12.42  65.56 104.20 101.03    426.37  3.833          -44.8 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.29   4.42  12.40  69.03  89.57  87.31    372.74  4.384          -83.0 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 29 2020 @ 02:02:08 Feb 26 2020 @ 08:11:04 ARC file May 24 2020 @ 15:01:06
  X-Ray data set:
 MERS=(1,2,1) GNORM=4 1SCF
 Orpiment
 h=-40.4 hr=crc
 As     0.00000000 +1    0.0000000 +1    0.0000000 +1
 As     2.85200000 +1   -4.9120000 +1    0.9840000 +1
 As     3.18800000 +1   -0.1240000 +1    0.0320000 +1
 As    -2.88400000 +1   -6.0280000 +1   -1.2120000 +1
 As    -2.54800000 +1   -1.2400000 +1   -2.1680000 +1
 As     6.04000000 +1   -4.7880000 +1    1.0160000 +1
 As     0.30400000 +1   -6.1520000 +1   -1.1800000 +1
 As    -5.73600000 +1   -1.3640000 +1   -2.1960000 +1
  S     1.28400000 +1   -4.2360000 +1   -0.5440000 +1
  S     7.02000000 +1   -6.7000000 +1    1.6520000 +1
  S     4.76000000 +1    0.5520000 +1    1.5560000 +1
  S    -0.97600000 +1   -1.9160000 +1   -0.6400000 +1
  S     7.64400000 +1   -4.0600000 +1   -0.4600000 +1
  S     1.90400000 +1   -6.8800000 +1    1.6000000 +1
  S    -1.60000000 +1    0.7280000 +1    1.4720000 +1
  S     4.14000000 +1   -2.0920000 +1   -0.5840000 +1
  S     4.48800000 +1   -5.8840000 +1   -0.2880000 +1
  S     1.55600000 +1   -1.1000000 +1    1.3040000 +1
  S    -1.25200000 +1   -5.0520000 +1   -2.4840000 +1
  S    -4.18000000 +1   -0.2640000 +1   -0.8920000 +1
 As     0.00000000 +1    0.0000000 +1   -4.2560000 +1
 As     2.85200000 +1   -4.9120000 +1   -3.2720000 +1
 As     3.18800000 +1   -0.1240000 +1   -4.2240000 +1
 As    -2.88400000 +1   -6.0280000 +1   -5.4680000 +1
 As    -2.54800000 +1   -1.2400000 +1   -6.4240000 +1
 As     6.04000000 +1   -4.7880000 +1   -3.2400000 +1
 As     0.30400000 +1   -6.1520000 +1   -5.4360000 +1
 As    -5.73600000 +1   -1.3640000 +1   -6.4520000 +1
  S     1.28400000 +1   -4.2360000 +1   -4.8000000 +1
  S     7.02000000 +1   -6.7000000 +1   -2.6040000 +1
  S     4.76000000 +1    0.5520000 +1   -2.7000000 +1
  S    -0.97600000 +1   -1.9160000 +1   -4.8960000 +1
  S     7.64400000 +1   -4.0600000 +1   -4.7160000 +1
  S     1.90400000 +1   -6.8800000 +1   -2.6560000 +1
  S    -1.60000000 +1    0.7280000 +1   -2.7840000 +1
  S     4.14000000 +1   -2.0920000 +1   -4.8400000 +1
  S     4.48800000 +1   -5.8840000 +1   -4.5440000 +1
  S     1.55600000 +1   -1.1000000 +1   -2.9520000 +1
  S    -1.25200000 +1   -5.0520000 +1   -6.7400000 +1
  S    -4.18000000 +1   -0.2640000 +1   -5.1480000 +1
 Tv     0.00000000 +1    9.5760000 +1    0.0000000 +1 
 Tv     0.00000000 +1    0.0000000 +1   -8.5120000 +1 
 Tv    11.47600000 +1    0.0000000 +1   -4.1200000 +1 
 

  Optimized PM7 data set:
 MERS=(1,2,1) GNORM=4
 Orpiment
 h=-19.8 hr=guess
 As    -0.44906597 +1   -0.3426721 +1    0.6554859 +1
 As     2.82636446 +1   -3.7456485 +1    0.9843466 +1
 As     3.19638655 +1    0.3038938 +1    0.5536907 +1
 As    -2.98466357 +1   -6.1947996 +1   -1.2122420 +1
 As    -2.62318531 +1   -2.1503368 +1   -1.6578869 +1
 As     6.24718327 +1   -4.3163663 +1    1.1492781 +1
 As     0.66106215 +1   -5.5742281 +1   -1.3338967 +1
 As    -6.04019268 +1   -1.5711169 +1   -1.8040219 +1
  S     0.99351386 +1   -3.5060885 +1   -0.3533998 +1
  S     6.48116417 +1   -6.3960000 +1    2.0819007 +1
  S     4.93463728 +1   -0.0085794 +1    2.0564223 +1
  S    -0.75910929 +1   -2.3910222 +1   -0.3639130 +1
  S     7.94219239 +1   -4.5082932 +1   -0.3163953 +1
  S     2.22177036 +1   -5.7624076 +1    2.0213441 +1
  S    -2.10277836 +1   -0.1991590 +1    2.1497353 +1
  S     3.59046571 +1   -1.8554707 +1   -0.4151671 +1
  S     4.44985693 +1   -4.9863115 +1   -0.2451491 +1
  S     1.49515866 +1   -0.5947609 +1    1.8561805 +1
  S    -1.28784571 +1   -5.3150799 +1   -2.5290213 +1
  S    -4.23635620 +1   -0.9026963 +1   -0.4201442 +1
 As    -0.36881320 +1   -0.2930684 +1   -4.2161153 +1
 As     2.90566210 +1   -3.7139342 +1   -3.8784112 +1
 As     3.27295931 +1    0.3449617 +1   -4.3149948 +1
 As    -2.90867596 +1   -6.1453149 +1   -6.0796899 +1
 As    -2.54609620 +1   -2.1078873 +1   -6.5231729 +1
 As     6.32757392 +1   -4.2673970 +1   -3.7273286 +1
 As     0.73849007 +1   -5.5238307 +1   -6.2077992 +1
 As    -5.95446258 +1   -1.5160112 +1   -6.6781403 +1
  S     1.06652736 +1   -3.4693380 +1   -5.2047857 +1
  S     6.55957712 +1   -6.3440637 +1   -2.7877273 +1
  S     5.01990217 +1    0.0461165 +1   -2.8193915 +1
  S    -0.68049265 +1   -2.3432745 +1   -5.2303184 +1
  S     8.01688020 +1   -4.4614145 +1   -5.1976045 +1
  S     2.30157789 +1   -5.7333469 +1   -2.8457091 +1
  S    -2.02084696 +1   -0.1436724 +1   -2.7181005 +1
  S     3.66596405 +1   -1.8183583 +1   -5.2744768 +1
  S     4.52711226 +1   -4.9464733 +1   -5.1185628 +1
  S     1.57262456 +1   -0.5488554 +1   -3.0102238 +1
  S    -1.21431835 +1   -5.2648472 +1   -7.3955832 +1
  S    -4.15578441 +1   -0.8506056 +1   -5.2878769 +1
 Tv    -1.16194929 +1    7.7809903 +1    1.5947698 +1 
 Tv     0.15333563 +1    0.0959809 +1   -9.7433383 +1 
 Tv    11.37289572 +1   -0.4268547 +1   -4.9633149 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,1) GNORM=4 PM6-D3H4 THREADS=1
 Orpiment (As2S3) (PM6-D3H4)
 h=-40.4 hr=crc
 As    -0.79798448 +1   -0.7382472 +1    0.4380649 +1
 As     1.79756783 +1   -3.3284344 +1    0.5603019 +1
 As     4.47037005 +1    0.9080410 +1    0.5201935 +1
 As    -4.10947613 +1   -6.2028842 +1   -1.7394568 +1
 As    -1.51202262 +1   -3.5588560 +1   -1.8057565 +1
 As     6.70464160 +1   -3.9794748 +1    0.8189872 +1
 As     0.83967219 +1   -6.2136949 +1   -1.7099135 +1
 As    -6.54143126 +1   -1.2266468 +1   -2.0197727 +1
  S     1.01776964 +1   -3.7820501 +1   -1.6897157 +1
  S     6.59225039 +1   -6.4232317 +1    0.7944910 +1
  S     5.24693889 +1    0.3498030 +1    2.7519138 +1
  S    -0.68345702 +1   -3.1506845 +1    0.4305504 +1
  S     7.60014923 +1   -4.4476179 +1   -1.4048080 +1
  S     1.66678193 +1   -5.8472653 +1    0.5563485 +1
  S    -1.84066782 +1   -1.0996546 +1    2.5736149 +1
  S     4.01152346 +1   -1.5542075 +1    0.5413697 +1
  S     4.35542601 +1   -3.8879041 +1    0.7976422 +1
  S     1.58742018 +1   -0.8708476 +1    0.5779128 +1
  S    -1.50824557 +1   -6.0605234 +1   -1.8193939 +1
  S    -4.14333485 +1   -1.3596356 +1   -2.0194036 +1
 As    -0.65346036 +1   -0.7074449 +1   -3.9769531 +1
 As     1.93906914 +1   -3.2954702 +1   -3.8604383 +1
 As     4.60442888 +1    0.9585957 +1   -3.9064170 +1
 As    -3.96942866 +1   -6.1409644 +1   -6.1585706 +1
 As    -1.37679262 +1   -3.4945022 +1   -6.2328086 +1
 As     6.83874520 +1   -3.9321621 +1   -3.6078020 +1
 As     0.97375870 +1   -6.1503337 +1   -6.1417250 +1
 As    -6.39709407 +1   -1.1652844 +1   -6.4403441 +1
  S     1.15277322 +1   -3.7199569 +1   -6.1125762 +1
  S     6.73024302 +1   -6.3727298 +1   -3.6285976 +1
  S     5.38291756 +1    0.4122291 +1   -1.6701345 +1
  S    -0.54454480 +1   -3.1179753 +1   -3.9912358 +1
  S     7.74171296 +1   -4.4097645 +1   -5.8252161 +1
  S     1.79700255 +1   -5.8178685 +1   -3.8668201 +1
  S    -1.70793770 +1   -1.0630872 +1   -1.8474448 +1
  S     4.14866407 +1   -1.5035542 +1   -3.8804140 +1
  S     4.48964116 +1   -3.8347050 +1   -3.6328495 +1
  S     1.72988449 +1   -0.8368179 +1   -3.8387232 +1
  S    -1.37472480 +1   -5.9949006 +1   -6.2520850 +1
  S    -4.00086240 +1   -1.2985692 +1   -6.4387842 +1
 Tv     0.41585955 +1    7.2699540 +1   -0.2444432 +1 
 Tv     0.27185503 +1    0.1028564 +1   -8.8442010 +1 
 Tv    11.68170702 +1   -0.7125934 +1   -4.0894232 +1