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SCOTTxRT Aug 22nd, 2019 130 Never
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  1. %chk=output.chk
  2. %nproc=1
  3. %mem=1GB
  4. # MP2/6-31G* Opt=(Redundant) SCF=Tight Geom=PrintInputOrient
  5.  
  6. <qmtool> simtype="Geometry optimization" </qmtool>
  7.  
  8. 0 1
  9. C1 0.640999972820282 1.9490000009536743 0.0560000017285347
  10. C2 0.6309999823570251 0.4230000078678131 0.16899999976158142
  11. C3 -0.796999990940094 -0.019999999552965164 0.43299999833106995
  12. C4 -1.1799999475479126 0.16200000047683716 1.9010000228881836
  13. C5 -0.1979999989271164 -0.6420000195503235 2.7300000190734863
  14. O6 -0.5699999928474426 -1.406000018119812 3.5959999561309814
  15. C7 1.225000023841858 -0.44999998807907104 2.430000066757202
  16. C8 1.600000023841858 0.03200000151991844 1.2419999837875366
  17. C9 3.0829999446868896 0.24699999392032623 1.0019999742507935
  18. C10 3.4590001106262207 -0.37299999594688416 -0.3449999988079071
  19. C11 2.565000057220459 0.21799999475479126 -1.4390000104904175
  20. H12 2.6419999599456787 1.3049999475479126 -1.4359999895095825
  21. C13 2.9809999465942383 -0.32899999618530273 -2.7920000553131104
  22. H14 2.8489999771118164 -1.4110000133514404 -2.819999933242798
  23. C15 4.390999794006348 0.04899999871850014 -3.259000062942505
  24. C16 4.302999973297119 -0.11400000005960464 -4.801000118255615
  25. C17 2.805999994277954 0.039000000804662704 -5.171000003814697
  26. H18 2.421999931335449 -0.8930000066757202 -5.583000183105469
  27. C19 2.625999927520752 1.1610000133514404 -6.1620001792907715
  28. O20 3.441999912261963 2.0490000247955322 -6.2230000495910645
  29. C21 1.4279999732971191 1.1729999780654907 -7.076000213623047
  30. O22 1.4819999933242798 2.328000068664551 -7.914999961853027
  31. C23 2.0840001106262207 0.3540000021457672 -3.8589999675750732
  32. C24 2.0859999656677246 1.8420000076293945 -3.61899995803833
  33. O25 2.99399995803833 2.3540000915527344 -3.009999990463257
  34. C26 0.6759999990463257 -0.19200000166893005 -3.7149999141693115
  35. C27 0.16099999845027924 0.2409999966621399 -2.3329999446868896
  36. H28 -0.8379999995231628 -0.16599999368190765 -2.183000087738037
  37. O29 0.09399999678134918 1.6679999828338623 -2.2869999408721924
  38. C30 1.0820000171661377 -0.15199999511241913 -1.1790000200271606
  39. H31 1.1039999723434448 -1.2389999628067017 -1.097000002861023
  40. H32 1.5529999732971191 2.2709999084472656 -0.44600000977516174
  41. H33 -0.22599999606609344 2.2760000228881836 -0.5180000066757202
  42. H34 0.6010000109672546 2.38700008392334 1.0540000200271606
  43. H35 -1.472000002861023 0.5699999928474426 -0.18700000643730164
  44. H36 -0.8980000019073486 -1.0720000267028809 0.16699999570846558
  45. H37 -1.1169999837875366 1.215999960899353 2.1730000972747803
  46. H38 -2.193000078201294 -0.20399999618530273 2.068000078201294
  47. H39 1.972000002861023 -0.7110000252723694 3.1649999618530273
  48. H40 3.299999952316284 1.315000057220459 0.9860000014305115
  49. H41 3.6549999713897705 -0.23199999332427979 1.7970000505447388
  50. H42 4.502999782562256 -0.15299999713897705 -0.5699999928474426
  51. H43 3.315999984741211 -1.4529999494552612 -0.3019999861717224
  52. H44 4.622000217437744 1.0800000429153442 -2.993000030517578
  53. H45 5.13100004196167 -0.6340000033378601 -2.8399999141693115
  54. H46 4.890999794006348 0.6600000262260437 -5.293000221252441
  55. H47 4.660999774932861 -1.1009999513626099 -5.093999862670898
  56. H48 1.4320000410079956 0.2750000059604645 -7.692999839782715
  57. H49 0.515999972820282 1.2000000476837158 -6.479000091552734
  58. H50 0.7400000095367432 2.4019999504089355 -8.531000137329102
  59. H51 1.274999976158142 2.450000047683716 -3.992000102996826
  60. H52 0.035999998450279236 0.2199999988079071 -4.494999885559082
  61. H53 0.6919999718666077 -1.2799999713897705 -3.7809998989105225
  62. H54 -0.49300000071525574 2.055999994277954 -2.950000047683716
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