      46
 i =        3, E =     -1297.8763524419
  C        -7.6569680308        0.1549951325        0.8282373680
  C        -8.1200342306        0.1449832183        2.2954800027
  C        -9.3580712271        1.0282987813        2.4394505304
  C        -9.0147071226        2.4482036115        1.9976047593
  C        -8.5104032708        2.4299497684        0.5490273698
  C        -7.9528108177        3.7684014034        0.0903757980
  O        -6.4591036448       -0.5343634483        0.5966841717
  O        -8.4496822236       -1.1582138481        2.7136598115
  O        -9.7946307092        1.1198851230        3.7827305402
  O       -10.1181428626        3.3272771927        2.0320649348
  O        -6.6738334078        4.0599424314        0.7504998646
  O        -7.4409520185        1.5025589457        0.3795009716
  H        -8.4019406720       -0.3490114235        0.1998903301
  H        -7.3300295923        0.5641841547        2.9341765675
  H       -10.1645054365        0.6348912567        1.7987649452
  H        -8.2150433982        2.8052008613        2.6739020304
  H        -9.3617869541        2.1795162009       -0.1024295502
  H        -7.7143498340        3.7534016517       -0.9742182063
  H        -8.6492935829        4.5817214537        0.3038410296
  H        -7.6130560495       -1.6087067308        2.9167620615
  H        -9.9639519569        0.2263273775        4.1118105662
  H       -10.5945457780        3.1866940297        2.8627520878
  H        -5.6514939232        3.2867198105        0.4645825368
  C        -2.4118203717       -0.2052350099        1.6181512890
  C        -3.3597385824       -0.6710698279        2.7247116082
  C        -4.6976444905       -1.1330773828        2.1454351551
  C        -5.2939187035       -0.0441556182        1.2555320629
  C        -4.2627346859        0.3745048808        0.1898396547
  C        -4.6921841847        1.5430375117       -0.6776962644
  O        -1.3022713822        0.3521691365        2.2256643040
  O        -2.8326677527       -1.7734540664        3.4380542667
  O        -5.6218213647       -1.4141730963        3.1922518487
  O        -4.7009251954        2.7768900763        0.1405135124
  O        -3.0615371102        0.8170228445        0.8271029261
  H        -2.1496007504       -1.0428325558        0.9516018848
  H        -3.5346667734        0.1888017484        3.3903466551
  H        -4.5336514269       -2.0365831003        1.5382306546
  H        -5.5280677024        0.8281510047        1.8752691272
  H        -4.0721038518       -0.4799258306       -0.4781684536
  H        -3.9690398174        1.7245697011       -1.4738606094
  H        -5.6992834396        1.4193537828       -1.0658938642
  H        -0.5736542863        0.4266192908        1.5961819615
  H        -2.0309558549       -1.4992711502        3.9026631241
  H        -5.1907253768       -2.0171178579        3.8153582495
  H        -3.9753285674        2.7314286878        0.7928492722
  H        -6.8097800045        4.2645997723        1.6866188572
