54 
PEDOT pistack-abL optimized by PBE-D3paw900, SG=pb21a:400xz, nm=4
  S         2.48714947    -1.02262000     0.04535647
  C         1.20791697     0.16405000     0.04332147
  C         3.75022947     0.18374000     0.03931147
  C         1.76507697     1.43919000     0.02676647
  C         3.17317197     1.45130000     0.03748647
  O         1.00531697     2.58513000     0.00228647
  O         3.91059697     2.61840000     0.03259147
  C         1.78490947     3.71731000    -0.40816560
  C         3.09489697     3.75622000     0.36062147
  H         1.97595947     3.65334000    -1.49330560
  H         2.89579697     3.75413000     1.44571147
  H         1.17545697     4.60404000    -0.18892560
  H         3.68579697     4.64223000     0.08995147
  S         6.40965340     1.02262000     0.04535647
  C         5.13042090    -0.16405000     0.04332147
  C         7.67273340    -0.18374000     0.03931147
  C         5.68758090    -1.43919000     0.02676647
  C         7.09567590    -1.45130000     0.03748647
  O         4.92782090    -2.58513000     0.00228647
  O         7.83310090    -2.61840000     0.03259147
  C         5.70741340    -3.71731000    -0.40816560
  C         7.01740090    -3.75622000     0.36062147
  H         5.09796090    -4.60404000    -0.18892560
  H         7.60830090    -4.64223000     0.08995147
  H         5.89846340    -3.65334000    -1.49330560
  H         6.81830090    -3.75413000     1.44571147
  S         1.43535447     1.02262000     3.54520353
  C         0.17227447    -0.18374000     3.53915853
  C         2.71458697    -0.16405000     3.54316853
  C         0.74933197    -1.45130000     3.53733353
  C         2.15742697    -1.43919000     3.52661353
  O         0.01190697    -2.61840000     3.53243853
  O         2.91718697    -2.58513000     3.50213353
  C         0.82760697    -3.75622000     3.86046853
  C         2.13759447    -3.71731000     3.09168147
  H         1.02670697    -3.75413000     4.94555853
  H         1.94654447    -3.65334000     2.00654147
  H         0.23670697    -4.64223000     3.58979853
  H         2.74704697    -4.60404000     3.31092147
  S         5.35785840    -1.02262000     3.54520353
  C         4.09477840     0.18374000     3.53915853
  C         6.63709090     0.16405000     3.54316853
  C         4.67183590     1.45130000     3.53733353
  C         6.07993090     1.43919000     3.52661353
  O         3.93441090     2.61840000     3.53243853
  O         6.83969090     2.58513000     3.50213353
  C         4.75011090     3.75622000     3.86046853
  C         6.06009840     3.71731000     3.09168147
  H         4.15921090     4.64223000     3.58979853
  H         6.66955090     4.60404000     3.31092147
  H         4.94921090     3.75413000     4.94555853
  H         5.86904840     3.65334000     2.00654147
  Tv        7.84500787     0.00000000     0.00000000
  Tv        0.00000000     0.00000000     6.99969413
