NORMAL TERMINATION
NORMAL TERMINATION
NORMAL TERMINATION
Outer rotational iteration: 0
optimize time: 1.83321s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
NORMAL TERMINATION
Outer rotational iteration: 1
optimize time: 4.07337s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
NORMAL TERMINATION
Outer rotational iteration: 2
optimize time: 7.18091s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
NORMAL TERMINATION
Outer rotational iteration: 3
optimize time: 12.6367s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
NORMAL TERMINATION
Outer rotational iteration: 4
optimize time: 27.4355s
 Inner rotational iteration: 0
 Inner rotational iteration: 1
 Inner rotational iteration: 2
 Inner rotational iteration: 3
 Inner rotational iteration: 4
 Inner rotational iteration: 5
 Inner rotational iteration: 6
 Inner rotational iteration: 7
 Inner rotational iteration: 8
 Inner rotational iteration: 9
 Inner rotational iteration: 10
 Inner rotational iteration: 11
 Inner rotational iteration: 12
NORMAL TERMINATION
Outer rotational iteration: 5
Rotated the initial dimer in 6 outer iterations (total number of image evaluations: 7).
WARNING: Maximum number of iterations 5 was reached during the initial rotations.
Outer relaxation iteration: 0
optimize time: 31.5912s
Started relaxation phase from the initial location.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 1
optimize time: 14.2698s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
Stopped relaxation phase: converged after 9 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 2
optimize time: 4.67113s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 3
optimize time: 10.6849s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
Stopped relaxation phase: converged after 16 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 4
optimize time: 5.39688s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
Stopped relaxation phase: converged after 17 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 5
optimize time: 9.30748s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 6
optimize time: 7.31812s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Stopped the relaxation phase after 65 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 7
optimize time: 11.2239s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
Stopped relaxation phase: converged after 3 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 8
optimize time: 17.3987s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
Stopped relaxation phase: converged after 30 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 9
optimize time: 16.5521s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 10
optimize time: 20.4605s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 11
optimize time: 9.90309s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
Stopped relaxation phase: converged after 9 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 12
optimize time: 10.5931s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
Stopped relaxation phase: converged after 58 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 13
optimize time: 13.4349s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 14
optimize time: 7.89415s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
Stopped relaxation phase: converged after 13 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 15
optimize time: 19.8984s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
Stopped relaxation phase: converged after 67 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 16
optimize time: 10.5839s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 17
optimize time: 18.732s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
Stopped relaxation phase: converged after 8 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 18
optimize time: 16.9253s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
Stopped relaxation phase: converged after 13 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 19
optimize time: 9.92691s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
Stopped relaxation phase: converged after 13 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 20
optimize time: 17.9747s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
Stopped relaxation phase: converged after 27 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 21
optimize time: 22.3813s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
Stopped relaxation phase: converged after 9 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 22
optimize time: 16.6188s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 23
optimize time: 14.3397s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
Stopped relaxation phase: converged after 37 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 24
eOn Client
VERSION: rUnversioned directory
BUILD DATE: Sun Feb 28 00:04:12 CET 2021

Hostname: int1.bullx
OS: Linux
Arch: x86_64
PID: 26770
DIR: /scratch/nodespecific/int1/rgoswami/myRuns/op2_b3lypdz/withPrune

Loading parameter file config.ini
* [Main] job: saddle_search
* [Main] temperature: 300
* [Main] random_seed: 706253457
* [Potential] potential: ams
* [AMS] engine: ADF
* [AMS] xc: B3LYP
* [Optimizer] converged_force: 0.01
* [Optimizer] max_iterations: 1000
* [GPR Dimer] finite_angle: 0.05
* [GPR Dimer] converged_angle: 0.0873
* [GPR Dimer] relaxation_converged_angle: 0.01
* [GPR Dimer] max_initial_rotation_iterations: 6
* [GPR Dimer] max_relaxation_rotation_iterations: 10
* [GPR Dimer] divisor_t_dimer: 10
* [GPR Dimer] max_outer_iterations: 300
* [GPR Dimer] max_inner_iterations: 1000
* [GPR Dimer] max_midpoint_displacement: 0.5
* [GPR Dimer] rotation_opt_method: "lbfgs"
* [GPR Dimer] translation_opt_method: "lbfgs"
* [GPR Dimer] active_radius: 20.0
* [GPR Dimer] dimer_separation: 0.01
* [GPR Dimer] convex_region_step_size: 0.1
* [GPR Dimer] max_step_size: 0.1
* [GPR Dimer] force_threshold: 0.01
* [GPR Dimer] ratio_at_limit: 0.666666666667
* [GPR Dimer] nogp_initial_rotations: true
* [GPR Dimer] has_many_iterations: true
* [GPR Dimer] hyperparameter_opt_method: "scg"
* [GPR Dimer] gpr_variance: 1e-7
* [GPR Dimer] gpr_jitter_variance: 0
* [GPR Dimer] gpr_noise_variance: 1e-5
* [GPR Dimer] prior_mean: 0.0
* [GPR Dimer] prior_variance: 1.0
* [GPR Dimer] prior_degrees_of_freedom: 66
* [GPR Dimer] opt_max_iterations: 400
* [GPR Dimer] opt_tol_sol: 0.01
* [GPR Dimer] opt_lambda_limit: 1e17
* [GPR Dimer] opt_lambda_init: 100
* [GPR Dimer] report_level: 0
* [GPR Dimer] debug_level: 0
* [GPR Dimer] debug_output_directory: output
* [GPR Dimer] debug_position_basename: position
* [GPR Dimer] debug_energy_basename: energy
* [GPR Dimer] debug_gradient_basename: gradient
* [GPR Dimer] debug_midpoint_offset: 3.
* [GPR Dimer] debug_y_step: 0.1
* [GPR Dimer] debug_z_step: 0.1
* [GPR Dimer] use_dropout: true
* [GPR Dimer] start_dropout_at: 10
* [GPR Dimer] ndropout_vals: 4
* [GPR Dimer] dropout_threshold: 0.5
* [Saddle Search] min_mode_method: gprdimer
* [Saddle Search] displace_magnitude: 0.01 # Actually from the displacement.con DO NOT CHANGE
* [Saddle Search] displace_radius: 3.3
* [Saddle Search] max_energy: 10.0
Saddle point search started from reactant with energy -83.600938 eV.
================= Using the GP Dimer Library =================
Current Max is 19.0587
Current Max is 5.71161
Current Max is 5.75692
Current Max is 2.10355
Current Max is 1.04621
Dropping values (max 4)
Size is 11
19.4129 at 1 is bad; dropping
Size is 10
19.0787 at 5 is bad; dropping
Size is 9
19.0634 at 2 is bad; dropping
Size is 8
19.0587 at 0 is bad; dropping
Current Max is 1.48105
Current Max is 0.678744
Current Max is 3.31656
Current Max is 0.301376
Dropping values (max 4)
Size is 11
19.0371 at 2 is bad; dropping
Size is 10
19.0263 at 1 is bad; dropping
Size is 9
18.9291 at 0 is bad; dropping
Size is 8
5.75692 at 1 is bad; dropping
Current Max is 2.24204
Current Max is 1.89953
Current Max is 0.602733
Current Max is 0.438731
Dropping values (max 4)
Size is 11
5.71161 at 0 is bad; dropping
Size is 10
3.31656 at 4 is bad; dropping
Size is 9
2.24204 at 5 is bad; dropping
Size is 8
2.10355 at 0 is bad; dropping
Current Max is 3.91888
Current Max is 1.02829
Current Max is 0.339174
Current Max is 1.16326
Dropping values (max 4)
Size is 11
3.91888 at 7 is bad; dropping
Size is 10
1.89953 at 4 is bad; dropping
Size is 9
1.48105 at 1 is bad; dropping
Size is 8
1.04621 at 0 is bad; dropping
Current Max is 1.34165
Current Max is 0.988666
Current Max is 0.500809
Current Max is 0.256117
Dropping values (max 4)
Size is 11
1.34165 at 7 is bad; dropping
Size is 10
1.16326 at 6 is bad; dropping
Size is 9
1.02829 at 4 is bad; dropping
Size is 8
0.988666 at 5 is bad; dropping
Current Max is 0.753651
Current Max is 0.775021
Current Max is 0.237818
Current Max is 0.646548
Dropping values (max 4)
Size is 11
0.775021 at 8 is bad; dropping
Size is 10
0.753651 at 7 is badoptimize time: 16.1265s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
Stopped relaxation phase: converged after 47 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 25
optimize time: 24.9202s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
Stopped relaxation phase: converged after 4 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 26
optimize time: 14.7181s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
Stopped relaxation phase: converged after 21 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 27
optimize time: 18.2767s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 28
optimize time: 19.8614s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
Stopped relaxation phase: converged after 27 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 29
optimize time: 20.582s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 30
optimize time: 14.8278s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
Stopped relaxation phase: converged after 9 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 31
optimize time: 7.64396s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Stopped the relaxation phase after 39 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 32
optimize time: 40.1883s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
Stopped relaxation phase: converged after 1 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 33
optimize time: 8.27572s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
Stopped relaxation phase: converged after 39 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 34
optimize time: 37.5445s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 35
optimize time: 13.4804s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
Stopped relaxation phase: converged after 10 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 36
optimize time: 41.023s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 37
optimize time: 20.3333s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 38
optimize time: 60.0691s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 39
optimize time: 12.9502s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
Stopped relaxation phase: converged after 8 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 40
optimize time: 37.0633s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 41
optimize time: 35.7351s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 42
optimize time: 6.67216s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 43
optimize time: 32.436s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
Stopped relaxation phase: converged after 51 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 44
optimize time: 21.8828s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
Stopped the relaxation phase after 11 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 45
optimize time: 24.2956s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
Stopped relaxation phase: converged after 4 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 46
optimize time: 10.4178s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 14
Stopped relaxation phase: converged after 15 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 47
optimize time: 17.5993s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
Stopped relaxation phase: converged after 18 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 48
optimize time: 23.2593s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
Stopped relaxation phase: converged after 21 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 49
optimize time: 29.5499s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
Stopped relaxation phase: converged after 10 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 50
optimize time: 6.71122s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
Stopped relaxation phase: converged after 15 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 51
optimize time: 17.9038s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
Stopped relaxation phase: converged after 35 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 52
optimize time: 19.9046s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Stopped the relaxation phase after 12 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 53
optimize time: 25.5151s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
Stopped relaxation phase: converged after 2 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 54
optimize time: 10.9131s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
Stopped relaxation phase: converged after 13 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 55
optimize time: 30.3249s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 56
optimize time: 38.1032s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 86
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 87
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 88
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 89
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 90
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 91
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 92
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 93
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 94
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 95
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 96
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 97
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 98
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 99
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 100
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 101
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 102
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 103
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 104
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 105
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 106
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 107
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 108
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 109
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 110
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 111
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 112
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 113
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 114
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 115
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 116
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 117
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 118
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 119
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 120
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 121
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 122
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 123
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 124
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 125
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 126
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 127
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 128
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 129
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 130
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 131
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 132
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 133
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 134
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 135
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 136
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 137
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 138
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 139
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 140
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 141
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 142
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 143
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 144
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 145
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 146
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 147
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 148
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 149
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 150
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 151
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 152
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 153
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 154
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 155
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 156
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 157
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 158
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 159
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 160
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 161
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 162
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 163
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 164
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 165
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 166
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 167
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 168
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 169
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Stopped the relaxation phase after 170 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 57
optimize time: 39.5219s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
Stopped relaxation phase: converged after 3 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 58
optimize time: 9.75608s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 59
optimize time: 15.6655s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
Stopped relaxation phase: converged after 32 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 60
optimize time: 30.3233s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
Stopped relaxation phase: converged after 15 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 61
optimize time: 24.0418s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 62
optimize time: 17.3272s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Stopped the relaxation phase after 29 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 63
optimize time: 15.1533s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
Stopped relaxation phase: converged after 10 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 64
optimize time: 28.3502s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 86
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 87
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 88
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 89
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 90
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 91
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 92
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 93
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 94
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 95
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 96
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 97
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 98
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 99
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 100
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 101
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 102
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 103
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 104
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 105
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 106
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 107
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 108
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 109
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 110
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 111
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 112
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 113
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 114
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 115
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 116
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 117
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 118
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 119
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 120
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 121
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 122
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 123
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 124
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 125
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 126
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 127
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 128
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 129
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 130
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 131
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 132
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 133
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 134
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 135
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 136
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 137
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 138
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 139
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 140
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 141
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 142
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 143
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 144
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 145
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 146
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 147
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 148
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 149
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 150
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 151
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 152
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 153
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 154
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 155
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 156
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 157
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 158
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 159
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Stopped the relaxation phase after 160 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 65
optimize time: 30.0506s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
Stopped relaxation phase: converged after 4 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 66
optimize time: 14.7953s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 67
optimize time: 13.3697s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 68
optimize time: 27.9181s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 86
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 87
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 88
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 89
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 90
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 91
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 92
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 93
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 94
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 95
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 96
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 97
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 98
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 99
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 100
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 101
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 102
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 103
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 104
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 105
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 106
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 107
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 108
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 109
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 110
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 111
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 112
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 113
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 114
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 115
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 116
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 117
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 118
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 119
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 120
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 121
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 122
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 123
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 124
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 125
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 126
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 127
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 128
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 129
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 130
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 131
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 132
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 133
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 134
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 135
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 136
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 137
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 138
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 139
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 140
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 141
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 142
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 143
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 144
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 145
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 146
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 147
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 148
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 149
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 150
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 151
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 152
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 153
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 154
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 155
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 156
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 157
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 158
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 159
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 160
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 161
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 162
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 163
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 164
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 165
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 166
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 167
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 168
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 169
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 170
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 171
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 172
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 173
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 174
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 175
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 176
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 177
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 178
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 179
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 180
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 181
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 182
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 183
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 184
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 185
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 186
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 187
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 188
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 189
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 190
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 191
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 192
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 193
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 194
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 195
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 196
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 197
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 198
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 199
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 200
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 201
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 202
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 203
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 204
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 205
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 206
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 207
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 208
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 209
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 210
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 211
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 212
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 213
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 214
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 215
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 216
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 217
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 218
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 219
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 220
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 221
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 222
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 223
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 224
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 225
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 226
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 227
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 228
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 229
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 230
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 231
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 232
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 233
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 234
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 235
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 236
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 237
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 238
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 239
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 240
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 241
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 242
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 243
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 244
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 245
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 246
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 247
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 248
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 249
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 250
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 251
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 252
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 253
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 254
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 255
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 256
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 257
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 258
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 259
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 260
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 261
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 262
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 263
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 264
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 265
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 266
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 267
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 268
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 269
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 270
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 271
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 272
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Stopped the relaxation phase after 273 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 69
optimize time: 31.3271s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
Stopped relaxation phase: converged after 3 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 70
optimize time: 14.7817s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 71
optimize time: 13.322s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 72
optimize time: 30.4007s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 86
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 87
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 88
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 89
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 90
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 91
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 92
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 93
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 94
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 95
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 96
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 97
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 98
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 99
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 100
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 101
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 102
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 103
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 104
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 105
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 106
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 107
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 108
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 109
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 110
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 111
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 112
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 113
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 114
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 115
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 116
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 117
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 118
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 119
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 120
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 121
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 122
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 123
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 124
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 125
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 126
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 127
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 128
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 129
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 130
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 131
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 132
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 133
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 134
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 135
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 136
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 137
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 138
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 139
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 140
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 141
Stopped relaxation phase: converged after 142 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 73
optimize time: 29.2761s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
Stopped relaxation phase: converged after 19 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 74
optimize time: 10.8263s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
Stopped relaxation phase: converged after 15 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 75
optimize time: 32.7079s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 76
optimize time: 30.7652s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
Stopped relaxation phase: converged after 32 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 77
optimize time: 28.4185s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 78
optimize time: 2.94242s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
Stopped relaxation phase: converged after 19 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 79
optimize time: 18.0764s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
Stopped relaxation phase: converged after 43 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 80
optimize time: 28.5512s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 81
optimize time: 39.1838s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 82
optimize time: 32.2176s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
Stopped relaxation phase: converged after 9 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 83
optimize time: 32.2619s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
Stopped relaxation phase: converged after 24 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 84
; dropping
Size is 9
0.678744 at 0 is bad; dropping
Size is 8
0.602733 at 1 is bad; dropping
Current Max is 14.9896
Current Max is 2.07275
Current Max is 2.76161
Current Max is 2.65791
Dropping values (max 4)
Size is 11
14.9896 at 7 is bad; dropping
Size is 10
2.76161 at 8 is bad; dropping
Size is 9
2.07275 at 7 is bad; dropping
Size is 8
0.646548 at 6 is bad; dropping
Current Max is 30.9389
Current Max is 5.36506
Current Max is 1.80685
Current Max is 2.26957
Dropping values (max 4)
Size is 11
30.9389 at 7 is bad; dropping
Size is 10
5.36506 at 7 is bad; dropping
Size is 9
2.65791 at 6 is bad; dropping
Size is 8
1.80685 at 6 is bad; dropping
Current Max is 1.80685
Current Max is 10.8251
Current Max is 3.11947
Current Max is 0.767467
Dropping values (max 4)
Size is 11
10.8251 at 8 is bad; dropping
Size is 10
3.11947 at 8 is bad; dropping
Size is 9
2.26957 at 6 is bad; dropping
Size is 8
1.80685 at 6 is bad; dropping
Current Max is 3.23826
Current Max is 9.21306
Current Max is 2.74838
Current Max is 1.23227
Dropping values (max 4)
Size is 11
9.21306 at 8 is bad; dropping
Size is 10
3.23826 at 7 is bad; dropping
Size is 9
2.74838 at 7 is bad; dropping
Size is 8
0.767467 at 6 is bad; dropping
Current Max is 9.53333
Current Max is 3.70758
Current Max is 1.23726
Current Max is 3.04148
Dropping values (max 4)
Size is 11
9.53333 at 7 is bad; dropping
Size is 10
3.70758 at 7 is bad; dropping
Size is 9
1.23726 at 7 is bad; dropping
Size is 8
1.23227 at 6 is bad; dropping
Current Max is 21.0732
Current Max is 6.73341
Current Max is 4.30648
Current Max is 3.11497
Dropping values (max 4)
Size is 11
21.0732 at 7 is bad; dropping
Size is 10
6.73341 at 7 is bad; dropping
Size is 9
4.30648 at 7 is bad; dropping
Size is 8
3.04148 at 6 is bad; dropping
Current Max is 9.32869
Current Max is 2.78713
Current Max is 1.49429
Current Max is 3.59968
Dropping values (max 4)
Size is 11
9.32869 at 7 is bad; dropping
Size is 10
3.11497 at 6 is bad; dropping
Size is 9
2.78713 at 6 is bad; dropping
Size is 8
1.49429 at 6 is bad; dropping
Current Max is 30.7835
Current Max is 1.63863
Current Max is 2.23944
Current Max is 1.84927
Dropping values (max 4)
Size is 11
30.7835 at 7 is bad; dropping
Size is 10
3.59968 at 6 is bad; dropping
Size is 9
2.23944 at 7 is bad; dropping
Size is 8
1.63863 at 6 is bad; dropping
Current Max is 7.64742
Current Max is 3.65706
Current Max is 0.970322
Current Max is 2.95052
Dropping values (max 4)
Size is 11
7.64742 at 7 is bad; dropping
Size is 10
3.65706 at 7 is bad; dropping
Size is 9
1.84927 at 6 is bad; dropping
Size is 8
0.970322 at 6 is bad; dropping
Current Max is 12.749
Current Max is 3.64174
Current Max is 3.89488
Current Max is 1.454
Dropping values (max 4)
Size is 11
12.749 at 7 is bad; dropping
Size is 10
3.89488 at 8 is bad; dropping
Size is 9
3.64174 at 7 is bad; dropping
Size is 8
2.95052 at 6 is bad; dropping
Current Max is 8.5294
Current Max is 2.17538
Current Max is 2.20933
Current Max is 1.75396
Dropping values (max 4)
Size is 11
8.5294 at 7 is bad; dropping
Size is 10
2.20933 at 8 is bad; dropping
Size is 9
2.17538 at 7 is bad; dropping
Size is 8
1.454 at 6 is bad; dropping
Current Max is 9.27269
Current Max is 3.65975
Current Max is 1.52622
Current Max is 0.919564
Dropping values (max 4)
Size is 11
9.27269 at 7 is bad; dropping
Size is 10
3.65975 at 7 is bad; dropping
Size is 9
1.75396 at 6 is bad; dropping
Size is 8
1.52622 at 6 is bad; dropping
Current Max is 8.58498
Current Max is 7.92833
Current Max is 8.00227
Current Max is 2.28522
Dropping values (max 4)
Size is 11
8.58498 at 7 is bad; dropping
Size is 10
8.00227 at 8 is bad; dropping
Size is 9
7.92833 at 7 is bad; dropping
Size is 8
0.919564 at 6 is bad; dropping
Current Max is 14.1419
Current Max is 4.9074
Current Max is 3.02462
Current Max is 3.35844
Dropping values (max 4)
Size is 11
14.1419 at 7 is bad; dropping
Size is 10
4.9074 at 7 is bad; dropping
Size is 9
3.02462 at 7 is bad; dropping
Size is 8
2.28522 at 6 is bad; dropping
Current Max is 9.02004
Current Max is 4.48878
Current Max is 0.896698
Current Max is 3.17894
Dropping values (max optimize time: 23.301s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
Stopped relaxation phase: converged after 13 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 85
optimize time: 23.7657s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 86
optimize time: 14.9362s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
Stopped relaxation phase: converged after 9 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 87
optimize time: 3.64894s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
Stopped relaxation phase: converged after 10 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 88
optimize time: 29.9586s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 86
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 87
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 88
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 89
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 90
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 91
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 92
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 93
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 94
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 95
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 96
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 97
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 98
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 99
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 100
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 101
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 102
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 103
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 104
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 105
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 106
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 107
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 108
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 109
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 110
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 111
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 112
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 113
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 114
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 115
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 116
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 117
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 118
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 119
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 120
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 121
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 122
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 123
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 124
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 125
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 126
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 127
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 128
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 129
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 130
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 131
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 132
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 133
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 134
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 135
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 136
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 137
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 138
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 139
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 140
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 141
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 142
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 143
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 144
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 145
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 146
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 147
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 148
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 149
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 150
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 151
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 152
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 153
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 154
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 155
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 156
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 157
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 158
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 159
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 160
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 161
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Stopped the relaxation phase after 162 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 89
optimize time: 30.1507s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
Stopped relaxation phase: converged after 3 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 90
optimize time: 10.8938s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
Stopped relaxation phase: converged after 2 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 91
optimize time: 18.1743s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
Stopped relaxation phase: converged after 15 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 92
optimize time: 37.422s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 86
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 87
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 88
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 89
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 90
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 91
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 92
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 93
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 94
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 95
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 96
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 97
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 98
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 99
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 100
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 101
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 102
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 103
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 104
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 105
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 106
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 107
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 108
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 109
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 110
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 111
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 112
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 113
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 114
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 115
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 116
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 117
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 118
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 119
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 120
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 121
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 122
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 123
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 124
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 125
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 126
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 127
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 128
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 129
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 130
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 131
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 132
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 133
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 134
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 135
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 136
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 137
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 138
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 139
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Stopped the relaxation phase after 140 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 93
optimize time: 31.4907s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
Stopped relaxation phase: converged after 4 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 94
optimize time: 10.7985s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 95
optimize time: 13.0361s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 96
optimize time: 32.1326s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 86
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 87
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 88
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 89
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 90
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 91
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 92
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 93
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 94
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 95
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 96
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 97
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 98
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 99
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 100
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 101
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 102
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 103
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 104
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 105
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 106
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 107
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 108
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 109
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 110
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 111
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 112
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 113
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 114
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 115
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 116
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 117
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 118
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 119
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 120
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 121
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 122
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 123
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 124
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 125
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 126
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 127
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 128
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 129
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 130
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 131
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 132
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 133
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 134
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 135
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 136
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 137
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 138
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 139
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 140
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 141
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 142
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 143
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 144
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 145
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 146
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 147
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 148
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 149
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 150
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 151
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 152
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 153
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 154
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 155
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 156
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
Stopped the relaxation phase after 157 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 97
optimize time: 25.2203s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
Stopped relaxation phase: converged after 3 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 98
optimize time: 22.2496s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 99
optimize time: 7.14994s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 100
optimize time: 19.5938s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 86
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 87
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 88
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 89
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 90
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 91
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 92
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 93
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 94
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 95
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 96
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 97
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 98
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 99
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 100
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 101
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 102
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 103
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 104
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 105
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 106
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 107
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 108
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 109
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 110
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 111
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 112
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 113
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 114
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 115
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 116
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 117
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 118
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 119
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 120
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 121
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 122
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 123
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 124
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 125
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 126
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 127
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 128
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 129
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 130
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 131
  Inner rotational iteration: 0
Terminated due to R_obs is empty
Stopped the relaxation phase after 132 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 101
optimize time: 35.3174s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
Stopped relaxation phase: converged after 2 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 102
optimize time: 9.01668s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 103
optimize time: 27.1945s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 104
optimize time: 30.6019s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 105
optimize time: 33.4688s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 106
optimize time: 7.2979s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 107
optimize time: 14.9899s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
Stopped relaxation phase: converged after 5 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 108
optimize time: 20.4437s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 21
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 22
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 23
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 24
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 25
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 26
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 27
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 28
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 29
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 30
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 31
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 32
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 33
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 34
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 35
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 36
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 37
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 38
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 39
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 40
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 41
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 42
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 43
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 44
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 45
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 46
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 47
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 48
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 49
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 50
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 51
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 52
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 53
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 54
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 55
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 56
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 57
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 58
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 59
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 60
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 61
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 62
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 63
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 64
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 65
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 66
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 67
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 68
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 69
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 70
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 71
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 72
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 73
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 74
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 75
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 76
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 77
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 78
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 79
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 80
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 81
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 82
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 83
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 84
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 85
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 86
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 87
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 88
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 89
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 90
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 91
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 92
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 93
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 94
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 95
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 96
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 97
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 98
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 99
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 100
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 101
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 102
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 103
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 104
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 105
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 106
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 107
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 108
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 109
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 110
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 111
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 112
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 113
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 114
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 115
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 116
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 117
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 118
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 119
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 120
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 121
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 122
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 123
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 124
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 125
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 126
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 127
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 128
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 129
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 130
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 131
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 132
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 133
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 134
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 135
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 136
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 137
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 138
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 139
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 140
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 141
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Stopped the relaxation phase after 142 inner iterations: inter-atomic distance changes too much compared to 'nearest' observed data point.
NORMAL TERMINATION
Outer relaxation iteration: 109
optimize time: 32.9025s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
Stopped relaxation phase: converged after 1 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 110
optimize time: 2.45624s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 111
optimize time: 8.99443s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
Stopped relaxation phase: converged after 4 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 112
optimize time: 25.7766s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
Stopped relaxation phase: converged after 8 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 113
optimize time: 9.87042s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 114
optimize time: 13.1163s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
  Inner rotational iteration: 9
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 115
optimize time: 20.339s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 116
optimize time: 20.4851s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
  Inner rotational iteration: 8
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 117
optimize time: 17.2326s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
Stopped relaxation phase: converged after 14 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 118
optimize time: 13.217s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
Stopped relaxation phase: converged after 4 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 119
optimize time: 15.3388s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
Stopped relaxation phase: converged after 7 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 120
optimize time: 14.8469s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 16
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 17
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 18
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 19
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 20
Stopped relaxation phase: converged after 21 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 121
optimize time: 17.6762s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
Stopped relaxation phase: converged after 12 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 122
optimize time: 17.6837s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
  Inner rotational iteration: 6
  Inner rotational iteration: 7
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 15
Stopped relaxation phase: converged after 16 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 123
optimize time: 17.9645s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 124
optimize time: 4.81623s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
Stopped relaxation phase: converged after 11 inner iterations.
NORMAL TERMINATION
4)
Size is 11
9.02004 at 7 is bad; dropping
Size is 10
4.48878 at 7 is bad; dropping
Size is 9
3.35844 at 6 is bad; dropping
Size is 8
0.896698 at 6 is bad; dropping
Current Max is 14.7046
Current Max is 4.97842
Current Max is 1.69495
Current Max is 1.14315
Dropping values (max 4)
Size is 11
14.7046 at 7 is bad; dropping
Size is 10
4.97842 at 7 is bad; dropping
Size is 9
3.17894 at 6 is bad; dropping
Size is 8
1.69495 at 6 is bad; dropping
Current Max is 6.76852
Current Max is 4.08001
Current Max is 0.990876
Current Max is 1.61566
Dropping values (max 4)
Size is 11
6.76852 at 7 is bad; dropping
Size is 10
4.08001 at 7 is bad; dropping
Size is 9
1.14315 at 6 is bad; dropping
Size is 8
0.990876 at 6 is bad; dropping
Current Max is 8.71438
Current Max is 2.80627
Current Max is 1.30156
Current Max is 1.46043
Dropping values (max 4)
Size is 11
8.71438 at 7 is bad; dropping
Size is 10
2.80627 at 7 is bad; dropping
Size is 9
1.61566 at 6 is bad; dropping
Size is 8
1.30156 at 6 is bad; dropping
Current Max is 7.90044
Current Max is 2.65212
Current Max is 1.99029
Current Max is 0.807699
Dropping values (max 4)
Size is 11
7.90044 at 7 is bad; dropping
Size is 10
2.65212 at 7 is bad; dropping
Size is 9
1.99029 at 7 is bad; dropping
Size is 8
1.46043 at 6 is bad; dropping
Current Max is 7.10218
Current Max is 0.547593
Current Max is 1.58538
Current Max is 1.64551
Dropping values (max 4)
Size is 11
7.10218 at 7 is bad; dropping
Size is 10
1.58538 at 8 is bad; dropping
Size is 9
0.807699 at 6 is bad; dropping
Size is 8
0.547593 at 6 is bad; dropping
Current Max is 6.64937
Current Max is 2.26574
Current Max is 0.900662
Current Max is 0.47657
Dropping values (max 4)
Size is 11
6.64937 at 7 is bad; dropping
Size is 10
2.26574 at 7 is bad; dropping
Size is 9
1.64551 at 6 is bad; dropping
Size is 8
0.900662 at 6 is bad; dropping
Current Max is 8.67843
Current Max is 0.47657
Current Max is 1.23112
Current Max is 0.46768
Dropping values (max 4)
Size is 11
8.67843 at 7 is bad; dropping
Size is 10
1.23112 at 8 is bad; dropping
Size is 9
0.500809 at 3 is bad; dropping
0.256117 for 3 is good; keeping
Size is now 8
Current Max is 0.870343
Current Max is 0.786357
Current Max is 0.668649
Dropping values (max 4)
Size is 11
0.870343 at 8 is bad; dropping
Size is 10
0.786357 at 8 is bad; dropping
0.339174 for 2 is good; keeping
Size is now 9
0.256117 for 3 is good; keeping
Size is now 9
Current Max is 0.619819
Current Max is 0.219239
Dropping values (max 4)
Size is 11
0.668649 at 8 is bad; dropping
Size is 10
0.619819 at 8 is bad; dropping
0.339174 for 2 is good; keeping
Size is now 9
0.256117 for 3 is good; keeping
Size is now 9
Current Max is 1.14277
Current Max is 0.34627
Dropping values (max 4)
Size is 11
1.14277 at 9 is bad; dropping
0.438731 for 1 is good; keeping
Size is now 10
0.339174 for 2 is good; keeping
Size is now 10
0.256117 for 3 is good; keeping
Size is now 10
Current Max is 0.133808
Dropping values (max 4)
0.301376 for 0 is good; keeping
Size is now 11
0.438731 for 1 is good; keeping
Size is now 11
0.339174 for 2 is good; keeping
Size is now 11
0.256117 for 3 is good; keeping
Size is now 11
Current Max is 0.570953
Dropping values (max 4)
0.301376 for 0 is good; keeping
Size is now 12
0.438731 for 1 is good; keeping
Size is now 12
0.339174 for 2 is good; keeping
Size is now 12
0.256117 for 3 is good; keeping
Size is now 12
Current Max is 0.102849
Dropping values (max 4)
Size is 13
0.570953 at 11 is bad; dropping
0.438731 for 1 is good; keeping
Size is now 12
0.339174 for 2 is good; keeping
Size is now 12
0.256117 for 3 is good; keeping
Size is now 12
Current Max is 0.215499
Dropping values (max 4)
0.301376 for 0 is good; keeping
Size is now 13
0.438731 for 1 is good; keeping
Size is now 13
0.339174 for 2 is good; keeping
Size is now 13
0.256117 for 3 is good; keeping
Size is now 13
Current Max is 0.0697896
Dropping values (max 4)
0.301376 for 0 is good; keeping
Size is now 14
0.438731 for 1 is good; keeping
Size is now 14
0.339174 for 2 is good; keeping
Size is now 14
0.256117 for 3 is good; keeping
Size is now 14
Current Max is 0.029Outer relaxation iteration: 125
optimize time: 12.9233s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
  Inner rotational iteration: 5
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 6
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 7
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 8
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 9
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 10
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 11
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 12
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 13
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 14
Stopped relaxation phase: converged after 15 inner iterations.
NORMAL TERMINATION
Outer relaxation iteration: 126
optimize time: 14.6138s
Started relaxation phase from the latest converged dimer.
 Inner relaxation iteration: 0
  Inner rotational iteration: 0
  Inner rotational iteration: 1
  Inner rotational iteration: 2
  Inner rotational iteration: 3
  Inner rotational iteration: 4
Terminated due to R_obs is empty
 Inner relaxation iteration: 1
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 2
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 3
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 4
  Inner rotational iteration: 0
Terminated due to R_obs is empty
 Inner relaxation iteration: 5
Stopped relaxation phase: converged after 6 inner iterations.
NORMAL TERMINATION
Final convergence obtained after 127 relaxation phases (total number of image evaluations: 17).
Elapsed time: 23078s

11.9195 10.8209 10.3581 12.6209 12.2499 12.4406 13.1861 10.8585 9.95736 11.5965 12.4074 11.4905 13.9534 12.4497 12.0896 14.2327 10.534 10.8066 10.5727 12.155 11.7464 11.7182 13.1127 10.6726 14.2145 13.1182 11.2734 14.0341 9.92143 11.6792 14.748 12.2399 12.8018 15.2574 10.5743 10.4419 12.3962 11.689 13.3463 13.4 11.3321 8.99206


-10.2213


-0.000826636 0.00529193 -0.00523787 0.000241427 -0.0033436 0.00586164 0.00731971 0.00585369 -0.00156441 0.0077198 0.00284723 0.000215613 -0.00168506 -0.0063837 0.00250008 -0.00593987 -0.00448705 0.000762548 -0.00349551 0.00175257 -0.00346633 0.00226419 0.00610962 -0.000682505 0.00330776 0.00269158 0.00595094 -0.00197375 0.00115974 -0.00493247 -0.00333624 -0.00883577 0.00511411 0.000809646 0.00113925 -0.000823406 -0.00428898 -0.00874546 -0.00374206 -0.000116481 0.00494996 4.41253e-05

NORMAL TERMINATION
2139
Dropping values (max 4)
0.301376 for 0 is good; keeping
Size is now 15
0.438731 for 1 is good; keeping
Size is now 15
0.339174 for 2 is good; keeping
Size is now 15
0.256117 for 3 is good; keeping
Size is now 15
Current Max is 0.0363399
Dropping values (max 4)
0.301376 for 0 is good; keeping
Size is now 16
0.438731 for 1 is good; keeping
Size is now 16
0.339174 for 2 is good; keeping
Size is now 16
0.256117 for 3 is good; keeping
Size is now 16
[Saddle Search] Final status: Success
timing information:
real  23268.867 seconds
user   3176.499 seconds
sys      15.548 seconds
