File: FeN3O2.mop

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file content (44 lines) | stat: -rw-r--r-- 2,760 bytes parent folder | download | duplicates (3)
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*
*   -76.326
*
 UHF PM7
FeN3O2
 H=-53.9 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.06524419 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.98275618 +1   90.3187080 +1    0.0000000 +0     1     2     0
  N     1.93751993 +1  177.8079287 +1  116.7465263 +1     1     2     3
  N     1.98877045 +1   92.2066587 +1 -130.5106618 +1     1     2     3
  N     2.40779785 +1   99.6916190 +1 -112.4046516 +1     4     1     3
  N     0.09970637 +1    0.5490655 +1   -1.9204122 +1     0     0     0
  N    -2.22142661 +1    1.3064024 +1   -2.0613373 +1     0     0     0
  C     1.74794620 +1    0.8874038 +1    0.8772589 +1     0     0     0
  C    -4.08852870 +1    0.3287783 +1    0.7867098 +1     0     0     0
  C    -2.73823732 +1   -0.2737744 +1    1.0420879 +1     0     0     0
  C    -1.17180646 +1   -1.5278119 +1    2.3171430 +1     0     0     0
  C    -1.08151278 +1   -2.4231434 +1    3.4224436 +1     0     0     0
  C     0.08138645 +1   -3.1199052 +1    3.6460498 +1     0     0     0
  C     1.16737955 +1   -2.9449751 +1    2.7666067 +1     0     0     0
  C     1.05923361 +1   -2.0375891 +1    1.7340618 +1     0     0     0
  C    -4.04354717 +1    0.9583540 +1   -0.4033682 +1     0     0     0
  C    -2.65965288 +1    0.7965343 +1   -0.9626365 +1     0     0     0
  C    -0.93746691 +1    1.1648790 +1   -2.5843268 +1     0     0     0
  C    -0.77268089 +1    1.6661264 +1   -3.8972930 +1     0     0     0
  C     0.44367278 +1    1.5199529 +1   -4.5381320 +1     0     0     0
  C     1.48402068 +1    0.8618577 +1   -3.8759011 +1     0     0     0
  C     1.28457252 +1    0.3987114 +1   -2.5811348 +1     0     0     0
  O     1.68541452 +1    3.3603698 +1    0.6084244 +1     0     0     0
  O     2.13830737 +1    0.7635162 +1    2.1567229 +1     0     0     0
  C     1.16992632 +1    2.2951879 +1    0.4870334 +1     0     0     0
  H    -1.96156656 +1   -2.5342058 +1    4.0611698 +1     0     0     0
  H     2.08012648 +1   -3.5207028 +1    2.9056906 +1     0     0     0
  H     1.89243421 +1   -1.8775112 +1    1.0200631 +1     0     0     0
  H    -1.61977441 +1    2.1660516 +1   -4.3721890 +1     0     0     0
  H     2.44771592 +1    0.7195029 +1   -4.3612621 +1     0     0     0
  H     2.09678659 +1   -0.1238868 +1   -2.0389088 +1     0     0     0
  H    -4.89267354 +1    0.2239760 +1    1.4932576 +1     0     0     0
  H    -4.80155731 +1    1.5088706 +1   -0.9321377 +1     0     0     0
  H     2.72089760 +1   -0.0247927 +1    2.3055204 +1     0     0     0
  H     0.16940541 +1   -3.8111813 +1    4.4869431 +1     0     0     0
  H     0.59013524 +1    1.9082691 +1   -5.5471746 +1     0     0     0