       46
  i =        2, E =      -257.1357182492 (trans OH3 TZV2P)
  C        -1.4981287078       -0.6376524844       -1.5771612041
  C        -2.8212350456       -1.3749251355       -1.4464622293
  C        -3.8935520881       -0.4823281952       -0.7957366254
  C        -3.4560715854        0.0345491736        0.5889889308
  C        -2.1542465343        0.8519747797        0.5424847672
  C        -1.6421704568        1.3041604481        1.9280833572
  O        -0.4865866267       -1.4562618253       -1.9219239485
  O        -3.2554560615       -1.6658531480       -2.7829936534
  O        -5.1048551672       -1.2202585346       -0.5631894069
  O        -4.4409967110        0.9277643228        1.1401333244
  O        -2.3050268204        2.4998186450        2.3431917500
  O        -1.1246829495       -0.0882266796       -0.0562695615
  H        -1.5727351790        0.2897108746       -2.1630744331
  H        -2.6753087355       -2.2862300531       -0.8437657159
  H        -4.0866895294        0.3817457274       -1.4572940729
  H        -3.3030887584       -0.8351633909        1.2538945477
  H        -2.2561406561        1.7237507620       -0.1189456229
  H        -0.5728853295        1.5527501453        1.8623402101
  H        -1.7549712120        0.4791514019        2.6515918746
  H        -2.6005506457       -2.2615270711       -3.2233387595
  H        -5.4700572331       -1.4965093003       -1.4256515765
  H        -5.3037017125        0.4678779785        1.1081345251
  H        -3.2601914291        2.3020634575        2.4254853352
  C         3.3712004272       -1.1882875086       -3.5393528161
  C         3.0195662410       -0.0779466895       -2.5046834278
  C         1.7411210298       -0.4526152550       -1.7394877432
  C         0.6282780949       -0.8882931909       -2.6980618257
  C         1.1074071009       -1.9764186369       -3.6836554376
  C         0.0589107075       -2.3318532444       -4.7643159764
  O         4.3831979537       -0.7618621372       -4.4188130272
  O         4.1612455588        0.0197300395       -1.6364079530
  O         1.2712600006        0.6589306886       -0.8665641740
  O        -1.0952196382       -3.0309570800       -4.2211956757
  O         2.2437939113       -1.4487411222       -4.3929471729
  H         3.6573671087       -2.1123359018       -2.9960042025
  H         2.8623590377        0.8498438395       -3.0849143224
  H         1.9617107464       -1.2620236544       -1.0327709526
  H         0.2599344501       -0.0258381929       -3.2764033150
  H         1.3729198332       -2.8881236801       -3.1166422095
  H         0.5580565014       -2.9294925315       -5.5384724535
  H        -0.3185123011       -1.4160826063       -5.2370835341
  H         5.2053955137       -0.6508864616       -3.9026997240
  H         4.1303048505        0.8529853672       -1.1325265398
  H        -0.2052869339        0.3466188652       -0.1962473819
  H        -0.9358311265       -3.9904420659       -4.2616716985
  H         1.3237740257        1.4965810362       -1.3695380163
