102 
P3HT pistack-CBaac optimized by PBE-D3paw900, SG=pb21axz, nm=4
  S         1.50996395    -0.95844000    -1.91236737
  C         0.30692145     0.26614000    -2.18649737
  C         2.82368645     0.13682000    -2.20173737
  C         0.91148395     1.49898000    -2.44696737
  C         2.32196395     1.40866000    -2.44737737
  H         2.96979895     2.25179000    -2.68364737
  C         0.19392145     2.78360000    -2.73678737
  C         0.06010145     3.68098000    -1.49631737
  H        -0.79757895     2.57133000    -3.16161737
  H         0.75426895     3.33056000    -3.51248237
  C        -0.70672395     4.98410000    -1.74014737
  H         1.07289895     3.90616000    -1.12799737
  H        -0.43490145     3.10831000    -0.69433737
  C        -2.22253645     4.80240000    -1.83345737
  H        -0.32917895     5.47062000    -2.65586737
  H        -0.48877895     5.68483000    -0.91921237
  C        -2.99740895     6.11726000    -1.91013737
  H        -2.56684395     4.23639000    -0.95336737
  H        -2.47939895     4.17776000    -2.70335737
  C        -4.51110685     5.91340000    -1.94552737
  H        -2.67427395     6.68314000    -2.79958737
  H        -2.73066145     6.74435000    -1.04272737
  H        -5.05322185     6.86515000    -2.03069737
  H        -4.86071435     5.41348000    -1.03031737
  H        -4.80910185     5.28200000    -2.79549737
  S         5.40651185     0.95844000    -1.91236737
  C         4.20346935    -0.26614000    -2.18649737
  C         6.72023435    -0.13682000    -2.20173737
  C         4.80803185    -1.49898000    -2.44696737
  C         6.21851185    -1.40866000    -2.44737737
  H         6.86634685    -2.25179000    -2.68364737
  C         4.09046935    -2.78360000    -2.73678737
  C         3.95664935    -3.68098000    -1.49631737
  H         4.65081685    -3.33056000    -3.51248237
  H         3.09896895    -2.57133000    -3.16161737
  C         3.18982395    -4.98410000    -1.74014737
  H         3.46164645    -3.10831000    -0.69433737
  H         4.96944685    -3.90616000    -1.12799737
  C         1.67401145    -4.80240000    -1.83345737
  H         3.40776895    -5.68483000    -0.91921237
  H         3.56736895    -5.47062000    -2.65586737
  C         0.89913895    -6.11726000    -1.91013737
  H         1.41714895    -4.17776000    -2.70335737
  H         1.32970395    -4.23639000    -0.95336737
  C        -0.61455895    -5.91340000    -1.94552737
  H         1.16588645    -6.74435000    -1.04272737
  H         1.22227395    -6.68314000    -2.79958737
  H        -1.15667395    -6.86515000    -2.03069737
  H        -0.91255395    -5.28200000    -2.79549737
  H        -0.96416645    -5.41348000    -1.03031737
  S         2.38658395    -0.95844000     1.88675088
  C         3.58962645     0.26614000     1.61262088
  C         1.07286145     0.13682000     1.59738088
  C         2.98506395     1.49898000     1.35215088
  C         1.57458395     1.40866000     1.35174088
  H         0.92674895     2.25179000     1.11547088
  C         3.70262645     2.78360000     1.06233088
  C         3.83644645     3.68098000     2.30280088
  H         3.14227895     3.33056000     0.28663588
  H         4.69412685     2.57133000     0.63750088
  C         4.60327185     4.98410000     2.05897088
  H         4.33144935     3.10831000     3.10478088
  H         2.82364895     3.90616000     2.67112088
  C         6.11908435     4.80240000     1.96566088
  H         4.38532685     5.68483000     2.87990588
  H         4.22572685     5.47062000     1.14325088
  C         6.89395685     6.11726000     1.88898088
  H         6.37594685     4.17776000     1.09576088
  H         6.46339185     4.23639000     2.84575088
  C         8.40765475     5.91340000     1.85359088
  H         6.62720935     6.74435000     2.75639088
  H         6.57082185     6.68314000     0.99953088
  H         8.94976975     6.86515000     1.76842088
  H         8.70564975     5.28200000     1.00362088
  H         8.75726225     5.41348000     2.76880088
  S         6.28313185     0.95844000     1.88675088
  C         7.48617435    -0.26614000     1.61262088
  C         4.96940935    -0.13682000     1.59738088
  C         6.88161185    -1.49898000     1.35215088
  C         5.47113185    -1.40866000     1.35174088
  H         4.82329685    -2.25179000     1.11547088
  C         7.59917435    -2.78360000     1.06233088
  C         7.73299435    -3.68098000     2.30280088
  H         8.59067475    -2.57133000     0.63750088
  H         7.03882685    -3.33056000     0.28663588
  C         8.49981975    -4.98410000     2.05897088
  H         6.72019685    -3.90616000     2.67112088
  H         8.22799725    -3.10831000     3.10478088
  C        10.01563225    -4.80240000     1.96566088
  H         8.12227475    -5.47062000     1.14325088
  H         8.28187475    -5.68483000     2.87990588
  C        10.79050475    -6.11726000     1.88898088
  H        10.35993975    -4.23639000     2.84575088
  H        10.27249475    -4.17776000     1.09576088
  C        12.30420265    -5.91340000     1.85359088
  H        10.46736975    -6.68314000     0.99953088
  H        10.52375725    -6.74435000     2.75639088
  H        12.84631765    -6.86515000     1.76842088
  H        12.65381015    -5.41348000     2.76880088
  H        12.60219765    -5.28200000     1.00362088
  Tv        7.79309580     0.00000000     0.00000000
  Tv        0.00000000     0.00000000     7.59823649
