102 
P3HT pistack-DAaac optimized by PBE-D3paw900, SG=p21/b11:400xz, nm=4
  S         1.64790815    -0.74180000    -1.66409985
  C         0.44672065     0.17361000    -2.52983985
  C         2.96533565     0.13165000    -2.37921985
  C         1.05466316     1.12436000    -3.36039735
  C         2.46336065     1.08960000    -3.25738985
  H         3.10861065     1.73553000    -3.85251985
  C         0.34120816     2.08124000    -4.27142985
  C        -0.04864065     3.40677000    -3.59765985
  H        -0.54951316     1.59750000    -4.69611956
  H         0.99785316     2.29603000    -5.12785956
  C        -0.84283565     4.35048000    -4.50728985
  H         0.87049315     3.90634000    -3.25337985
  H        -0.63761566     3.19575000    -2.69109985
  C        -2.23857315     3.83624000    -4.86507956
  H        -0.26810565     4.54735000    -5.42787956
  H        -0.94577315     5.32390000    -3.99869985
  C        -3.08922065     4.82507000    -5.66126456
  H        -2.76897315     3.58890000    -3.93116985
  H        -2.16802065     2.89429000    -5.43287956
  C        -4.53517696     4.35370000    -5.80388956
  H        -2.64361065     4.97858000    -6.65855956
  H        -3.06923065     5.80961000    -5.16457706
  H        -5.13620196     5.03864000    -6.41785956
  H        -5.01913946     4.27934000    -4.81851956
  H        -4.58415696     3.35726000    -6.26810956
  S         5.54368446     0.74180000    -2.97936985
  C         4.34249696    -0.17361000    -2.11362985
  C         6.86111196    -0.13165000    -2.26424985
  C         4.95043946    -1.12436000    -1.28307235
  C         6.35913696    -1.08960000    -1.38607985
  H         7.00438696    -1.73553000    -0.79094985
  C         4.23698446    -2.08124000    -0.37203985
  C         3.84713565    -3.40677000    -1.04580985
  H         3.34626315    -1.59750000     0.05264985
  H         4.89362946    -2.29603000     0.48438986
  C         3.05294065    -4.35048000    -0.13617985
  H         4.76626946    -3.90634000    -1.39008985
  H         3.25816065    -3.19575000    -1.95236985
  C         1.65720315    -3.83624000     0.22160985
  H         3.62767065    -4.54735000     0.78440985
  H         2.95000315    -5.32390000    -0.64476985
  C         0.80655565    -4.82507000     1.01779485
  H         1.12680316    -3.58890000    -0.71229985
  H         1.72775566    -2.89429000     0.78940985
  C        -0.63940066    -4.35370000     1.16041986
  H         1.25216566    -4.97858000     2.01508985
  H         0.82654566    -5.80961000     0.52110736
  H        -1.24042565    -5.03864000     1.77438985
  H        -1.12336315    -4.27934000     0.17504985
  H        -0.68838065    -3.35726000     1.62463985
  S         2.24786815     0.74180000     1.66409985
  C         3.44905565    -0.17361000     2.52983985
  C         0.93044065    -0.13165000     2.37921985
  C         2.84111315    -1.12436000     3.36039735
  C         1.43241565    -1.08960000     3.25738985
  H         0.78716565    -1.73553000     3.85251985
  C         3.55456815    -2.08124000     4.27142985
  C         3.94441696    -3.40677000     3.59765985
  H         2.89792315    -2.29603000     5.12785956
  H         4.44528946    -1.59750000     4.69611956
  C         4.73861196    -4.35048000     4.50728985
  H         4.53339196    -3.19575000     2.69109985
  H         3.02528315    -3.90634000     3.25337985
  C         6.13434946    -3.83624000     4.86507956
  H         4.84154946    -5.32390000     3.99869985
  H         4.16388196    -4.54735000     5.42787956
  C         6.98499696    -4.82507000     5.66126456
  H         6.06379696    -2.89429000     5.43287956
  H         6.66474946    -3.58890000     3.93116985
  C         8.43095327    -4.35370000     5.80388956
  H         6.96500696    -5.80961000     5.16457706
  H         6.53938696    -4.97858000     6.65855956
  H         9.03197827    -5.03864000     6.41785956
  H         8.47993327    -3.35726000     6.26810956
  H         8.91491577    -4.27934000     4.81851956
  S         6.14364446    -0.74180000     2.97936985
  C         7.34483196     0.17361000     2.11362985
  C         4.82621696     0.13165000     2.26424985
  C         6.73688946     1.12436000     1.28307235
  C         5.32819196     1.08960000     1.38607985
  H         4.68294196     1.73553000     0.79094985
  C         7.45034446     2.08124000     0.37203985
  C         7.84019327     3.40677000     1.04580985
  H         6.79369946     2.29603000    -0.48438985
  H         8.34106577     1.59750000    -0.05264985
  C         8.63438827     4.35048000     0.13617985
  H         8.42916827     3.19575000     1.95236985
  H         6.92105946     3.90634000     1.39008985
  C        10.03012577     3.83624000    -0.22160985
  H         8.73732577     5.32390000     0.64476985
  H         8.05965827     4.54735000    -0.78440985
  C        10.88077327     4.82507000    -1.01779485
  H         9.95957327     2.89429000    -0.78940985
  H        10.56052577     3.58890000     0.71229986
  C        12.32672958     4.35370000    -1.16041985
  H        10.86078327     5.80961000    -0.52110735
  H        10.43516327     4.97858000    -2.01508985
  H        12.92775458     5.03864000    -1.77438985
  H        12.37570958     3.35726000    -1.62463985
  H        12.81069208     4.27934000    -0.17504985
  Tv        7.79155262     0.00000000     0.00000000
  Tv        0.00000000     0.00000000     9.28693942
