102 
P3HT pistack-CAaac optimized by PBE-D3paw900, SG=p21/b11xz, nm=4
  S         1.61089661    -0.93316000    -1.55551743
  C         0.40769411     0.23811000    -2.01694243
  C         2.93051661     0.12656000    -1.94194243
  C         1.01931661     1.41081000    -2.47486243
  C         2.42712911     1.33143000    -2.42403243
  H         3.07260661     2.14659000    -2.74940493
  C         0.31052411     2.66636000    -2.89113243
  C         0.09896911     3.60880000    -1.69405743
  H        -0.64629411     2.43160000    -3.37960743
  H         0.91938911     3.17925000    -3.65218243
  C        -0.68202411     4.88902000    -2.00297743
  H         1.09257911     3.86523000    -1.29581743
  H        -0.41545661     3.05203000    -0.89366743
  C        -2.19614661     4.68980000    -2.08421743
  H        -0.30985911     5.33674000    -2.94025243
  H        -0.47079911     5.62952000    -1.21563743
  C        -2.98123411     5.99658000    -2.18834243
  H        -2.53161661     4.14134000    -1.18910243
  H        -2.45066411     4.04183000    -2.93768743
  C        -4.49351234     5.78280000    -2.20535743
  H        -2.66852411     6.54200000    -3.09405243
  H        -2.71109661     6.64663000    -1.33900743
  H        -5.04240984     6.72917000    -2.30603743
  H        -4.83074734     5.30056000    -1.27612243
  H        -4.79526984     5.13144000    -3.03836743
  S         5.51257984     0.93316000    -2.25242743
  C         4.30937734    -0.23811000    -1.79100243
  C         6.83219984    -0.12656000    -1.86600243
  C         4.92099984    -1.41081000    -1.33308243
  C         6.32881234    -1.33143000    -1.38391243
  H         6.97428984    -2.14659000    -1.05853993
  C         4.21220734    -2.66636000    -0.91681243
  C         4.00065234    -3.60880000    -2.11388743
  H         3.25538911    -2.43160000    -0.42833743
  H         4.82107234    -3.17925000    -0.15576243
  C         3.21965911    -4.88902000    -1.80496743
  H         4.99426234    -3.86523000    -2.51212743
  H         3.48622661    -3.05203000    -2.91427743
  C         1.70553661    -4.68980000    -1.72372743
  H         3.59182411    -5.33674000    -0.86769243
  H         3.43088411    -5.62952000    -2.59230743
  C         0.92044911    -5.99658000    -1.61960243
  H         1.37006661    -4.14134000    -2.61884243
  H         1.45101911    -4.04183000    -0.87025743
  C        -0.59182911    -5.78280000    -1.60258743
  H         1.23315911    -6.54200000    -0.71389243
  H         1.19058661    -6.64663000    -2.46893743
  H        -1.14072661    -6.72917000    -1.50190743
  H        -0.92906411    -5.30056000    -2.53182243
  H        -0.89358661    -5.13144000    -0.76957743
  S         2.29078661    -0.93316000     2.25242743
  C         3.49398911     0.23811000     1.79100243
  C         0.97116661     0.12656000     1.86600243
  C         2.88236661     1.41081000     1.33308243
  C         1.47455411     1.33143000     1.38391243
  H         0.82907661     2.14659000     1.05853993
  C         3.59115911     2.66636000     0.91681243
  C         3.80271411     3.60880000     2.11388743
  H         2.98229411     3.17925000     0.15576243
  H         4.54797734     2.43160000     0.42833743
  C         4.58370734     4.88902000     1.80496743
  H         4.31713984     3.05203000     2.91427743
  H         2.80910411     3.86523000     2.51212743
  C         6.09782984     4.68980000     1.72372743
  H         4.37248234     5.62952000     2.59230743
  H         4.21154234     5.33674000     0.86769243
  C         6.88291734     5.99658000     1.61960243
  H         6.35234734     4.04183000     0.87025743
  H         6.43329984     4.14134000     2.61884243
  C         8.39519556     5.78280000     1.60258743
  H         6.61277984     6.64663000     2.46893743
  H         6.57020734     6.54200000     0.71389243
  H         8.94409306     6.72917000     1.50190743
  H         8.69695306     5.13144000     0.76957743
  H         8.73243056     5.30056000     2.53182243
  S         6.19246984     0.93316000     1.55551743
  C         7.39567234    -0.23811000     2.01694243
  C         4.87284984    -0.12656000     1.94194243
  C         6.78404984    -1.41081000     2.47486243
  C         5.37623734    -1.33143000     2.42403243
  H         4.73075984    -2.14659000     2.74940493
  C         7.49284234    -2.66636000     2.89113243
  C         7.70439734    -3.60880000     1.69405743
  H         6.88397734    -3.17925000     3.65218243
  H         8.44966056    -2.43160000     3.37960743
  C         8.48539056    -4.88902000     2.00297743
  H         8.21882306    -3.05203000     0.89366743
  H         6.71078734    -3.86523000     1.29581743
  C         9.99951306    -4.68980000     2.08421743
  H         8.27416556    -5.62952000     1.21563743
  H         8.11322556    -5.33674000     2.94025243
  C        10.78460056    -5.99658000     2.18834243
  H        10.25403056    -4.04183000     2.93768743
  H        10.33498306    -4.14134000     1.18910243
  C        12.29687879    -5.78280000     2.20535743
  H        10.51446306    -6.64663000     1.33900743
  H        10.47189056    -6.54200000     3.09405243
  H        12.84577629    -6.72917000     2.30603743
  H        12.59863629    -5.13144000     3.03836743
  H        12.63411379    -5.30056000     1.27612243
  Tv        7.80336645     0.00000000     0.00000000
  Tv        0.00000000     0.00000000     7.61588971
