     46
 i =       27, E =      -257.2022982501
  C        -7.6733593277        0.1464263095        0.8301473336
  C        -8.1447479069        0.1455015264        2.3011039597
  C        -9.3879522105        1.0369716944        2.4412186990
  C        -9.0400461505        2.4645840498        1.9987215316
  C        -8.5337768766        2.4508989227        0.5428747268
  C        -7.9749309078        3.7935485068        0.0767916574
  O        -6.4607278798       -0.5530494960        0.5964300439
  O        -8.4833486156       -1.1801465408        2.7198059640
  O        -9.8332766642        1.1329654967        3.8060944437
  O       -10.1619892704        3.3589196668        2.0294759851
  O        -6.6783845260        4.1130265521        0.7548797328
  O        -7.4484743977        1.5112641173        0.3642343786
  H        -8.4150292983       -0.3619460951        0.1972026585
  H        -7.3530437761        0.5606603269        2.9450086835
  H       -10.1992262868        0.6453498098        1.8004947782
  H        -8.2404009030        2.8262237959        2.6775731730
  H        -9.3879900131        2.1985349006       -0.1100679482
  H        -7.7159422181        3.7720479087       -0.9858859109
  H        -8.6753254231        4.6102415861        0.2804602588
  H        -7.6330769902       -1.6255811391        2.9252305832
  H       -10.0105127351        0.2267907189        4.1245833459
  H       -10.6485878175        3.1922784867        2.8606324637
  H        -5.6345091540        3.2956155929        0.4570107411
  C        -2.3672487932       -0.2174059330        1.6173219884
  C        -3.3232066099       -0.6835686100        2.7274487487
  C        -4.6739643448       -1.1372722773        2.1510242713
  C        -5.2794550624       -0.0417950252        1.2646092095
  C        -4.2554626456        0.3772871761        0.1802843145
  C        -4.6865597369        1.5413105270       -0.7020133299
  O        -1.2465706435        0.3587675804        2.2261409018
  O        -2.7912237871       -1.8188617143        3.4367967460
  O        -5.6075640015       -1.4219758041        3.2207722023
  O        -4.6692927068        2.8205430317        0.1132602787
  O        -3.0254910522        0.8280893229        0.8066447204
  H        -2.1027027579       -1.0526600535        0.9455332095
  H        -3.4888540704        0.1705577363        3.4065801710
  H        -4.5215579292       -2.0439729031        1.5404755524
  H        -5.5221913738        0.8309804441        1.8845395549
  H        -4.0741905395       -0.4847673163       -0.4859609887
  H        -3.9645456365        1.7176049230       -1.5040832007
  H        -5.7039507132        1.4316260935       -1.0754185908
  H        -0.5056159695        0.3934669097        1.5922799893
  H        -1.9995299857       -1.5323298197        3.9302099533
  H        -5.1582430420       -2.0345216394        3.8362448702
  H        -3.9809263243        2.7102944648        0.8128733442
  H        -6.8374395846        4.2276561386        1.7124951525
