102 
P3HT pistack-BAab optimized by PBE-D3paw900, SG=c211xz, nm=4
  S         1.95435195    -0.92330000    -1.51480087
  C         0.76276695     0.26729000    -1.97175337
  C         3.28879195     0.10700000    -1.92488587
  C         1.38933695     1.43287000    -2.42250837
  C         2.79966195     1.32179000    -2.39042087
  H         3.46106195     2.12006000    -2.72286337
  C         0.70938195     2.68115000    -2.91614337
  C         1.22191695     3.96840000    -2.25408587
  H        -0.37494195     2.61732000    -2.76246337
  H         0.85240196     2.74749000    -4.00752762
  C         1.01160195     3.99050000    -0.74271087
  H         0.71342695     4.82909000    -2.71704337
  H         2.29396695     4.09585000    -2.47355087
  C         1.57559196     5.23118000    -0.05464337
  H         1.47596695     3.09065000    -0.30942587
  H        -0.06785695     3.91017000    -0.52818337
  C         1.43748695     5.19033000     1.46722337
  H         1.07557195     6.13456000    -0.44385087
  H         2.64251695     5.33967000    -0.31665587
  C         1.97555695     6.44095000     2.15682337
  H         1.95889695     4.29818000     1.85082337
  H         0.37612695     5.05170000     1.73146087
  H         1.90113695     6.36590000     3.25043587
  H         1.41968695     7.33633000     1.84244837
  H         3.03397195     6.60544000     1.90648337
  S         5.86305586     0.92330000    -2.24869587
  C         4.67147086    -0.26729000    -1.79174337
  C         7.19749586    -0.10700000    -1.83861087
  C         5.29804086    -1.43287000    -1.34098837
  C         6.70836586    -1.32179000    -1.37307587
  H         7.36976586    -2.12006000    -1.04063337
  C         4.61808586    -2.68115000    -0.84735337
  C         5.13062086    -3.96840000    -1.50941087
  H         3.53376195    -2.61732000    -1.00103337
  H         4.76110586    -2.74749000     0.24403087
  C         4.92030586    -3.99050000    -3.02078587
  H         4.62213086    -4.82909000    -1.04645337
  H         6.20267086    -4.09585000    -1.28994587
  C         5.48429586    -5.23118000    -3.70885337
  H         5.38467086    -3.09065000    -3.45407087
  H         3.84084695    -3.91017000    -3.23531337
  C         5.34619086    -5.19033000    -5.23072012
  H         4.98427586    -6.13456000    -3.31964587
  H         6.55122086    -5.33967000    -3.44684087
  C         5.88426086    -6.44095000    -5.92032012
  H         5.86760086    -4.29818000    -5.61432012
  H         4.28483086    -5.05170000    -5.49495762
  H         5.80984086    -6.36590000    -7.01393262
  H         5.32839086    -7.33633000    -5.60594512
  H         6.94267586    -6.60544000    -5.66998012
  S         1.95435195     0.92330000     1.51480087
  C         0.76276695    -0.26729000     1.97175337
  C         3.28879195    -0.10700000     1.92488587
  C         1.38933695    -1.43287000     2.42250837
  C         2.79966195    -1.32179000     2.39042087
  H         3.46106195    -2.12006000     2.72286337
  C         0.70938195    -2.68115000     2.91614337
  C         1.22191695    -3.96840000     2.25408587
  H        -0.37494195    -2.61732000     2.76246337
  H         0.85240196    -2.74749000     4.00752762
  C         1.01160195    -3.99050000     0.74271087
  H         0.71342695    -4.82909000     2.71704337
  H         2.29396695    -4.09585000     2.47355087
  C         1.57559196    -5.23118000     0.05464337
  H         1.47596695    -3.09065000     0.30942587
  H        -0.06785695    -3.91017000     0.52818337
  C         1.43748695    -5.19033000    -1.46722337
  H         1.07557195    -6.13456000     0.44385087
  H         2.64251695    -5.33967000     0.31665587
  C         1.97555695    -6.44095000    -2.15682337
  H         1.95889695    -4.29818000    -1.85082337
  H         0.37612695    -5.05170000    -1.73146087
  H         1.90113695    -6.36590000    -3.25043587
  H         1.41968695    -7.33633000    -1.84244837
  H         3.03397195    -6.60544000    -1.90648337
  S         5.86305586    -0.92330000     2.24869587
  C         4.67147086     0.26729000     1.79174337
  C         7.19749586     0.10700000     1.83861087
  C         5.29804086     1.43287000     1.34098837
  C         6.70836586     1.32179000     1.37307587
  H         7.36976586     2.12006000     1.04063337
  C         4.61808586     2.68115000     0.84735337
  C         5.13062086     3.96840000     1.50941087
  H         3.53376195     2.61732000     1.00103337
  H         4.76110586     2.74749000    -0.24403087
  C         4.92030586     3.99050000     3.02078587
  H         4.62213086     4.82909000     1.04645337
  H         6.20267086     4.09585000     1.28994587
  C         5.48429586     5.23118000     3.70885337
  H         5.38467086     3.09065000     3.45407087
  H         3.84084695     3.91017000     3.23531337
  C         5.34619086     5.19033000     5.23072012
  H         4.98427586     6.13456000     3.31964587
  H         6.55122086     5.33967000     3.44684087
  C         5.88426086     6.44095000     5.92032012
  H         5.86760086     4.29818000     5.61432012
  H         4.28483086     5.05170000     5.49495762
  H         5.80984086     6.36590000     7.01393262
  H         5.32839086     7.33633000     5.60594512
  H         6.94267586     6.60544000     5.66998012
  Tv        7.81740782     0.00000000     0.00000000
  Tv        0.00000000     0.00000000     7.52699349
