BatchMin V4.0 5K750 Starting Time 13-May-94 13:48:28
Input filename: /tmp_mnt/usr/people/rpm1000/translactam_mm3_vacuo_mc.dat
Output filename: /tmp_mnt/usr/people/rpm1000/translactam_mm3_vacuo_mc.out
Force field: /usr/local/mmod4.0/run/mmdat/mm3.fld
Read 33 atoms. Structure name, if any, appears on next line:
Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.039) is unique and stored as structure 1
Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.048) is unique and stored as structure 2
Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.045) is unique and stored as structure 3
CONF 1 E = 122.56 ( 0.062) is unique and stored as structure 4
Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.042) rejected by structure 1
CONF 1 E = 105.39 ( 0.080) rejected by structure 1
Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.048) is unique and stored as structure 5
Minimization converged; gradient = 0.302E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.030) rejected by starting geometry
Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.039) is unique and stored as structure 6
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 119.52 ( 0.038) rejected by starting geometry
CONF 1 E = 126.68 ( 0.065) rejected by structure 2
Minimization converged; gradient = 0.350E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.035) rejected by starting geometry
Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01
CONF 1 E = 140.45 ( 0.049) is unique and stored as structure 7
CONF 1 E = 106.36 ( 0.207) rejected by structure 3
CONF 1 E = 121.72 ( 8.001) is unique and stored as structure 8
Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.041) replaces structure 3
Minimization converged; gradient = 0.392E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.039) is unique and stored as structure 9
Minimization converged; gradient = 0.328E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.033) is unique and stored as structure 10
Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.039) rejected by starting geometry
Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.048) rejected by starting geometry
Minimization converged; gradient = 0.308E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.031) is unique and stored as structure 11
CONF 1 E = 120.92 ( 0.135) rejected by starting geometry
CONF 1 E = 106.59 ( 1.489) rejected by structure 3
CONF 1 E = 130.47 ( 3.920) is unique and stored as structure 12
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.050) replaces structure 6
Minimization converged; gradient = 0.351E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.035) replaces structure 6
Minimization converged; gradient = 0.366E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.037) is unique and stored as structure 13
Minimization converged; gradient = 0.267E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.027) replaces structure 10
Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.046) rejected by starting geometry
CONF 1 E = 120.93 ( 0.452) rejected by structure 11
Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.043) replaces structure 6
Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.042) replaces structure 1
Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01
CONF 1 E = 140.51 ( 0.042) rejected by structure 7
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.047) is unique and stored as structure 14
CONF 1 E = 117.15 ( 0.154) rejected by starting geometry
CONF 1 E = 138.11 ( 0.051) is unique and stored as structure 15
CONF 1 E = 126.00 ( 0.124) is unique and stored as structure 16
Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.041) rejected by starting geometry
Minimization converged; gradient = 0.315E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.031) rejected by structure 10
Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.047) is unique and stored as structure 17
Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.044) is unique and stored as structure 18
Minimization converged; gradient = 0.311E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.031) is unique and stored as structure 19
CONF 1 E = 134.91 ( 0.068) is unique and stored as structure 20
CONF 1 E = 105.39 ( 0.107) rejected by structure 1
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 137.39 ( 0.048) is unique and stored as structure 21
CONF 1 E = 117.16 ( 0.144) rejected by structure 14
Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.046) replaces structure 16
CONF 1 E = 117.15 ( 0.208) rejected by structure 14
Minimization converged; gradient = 0.272E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.027) rejected by starting geometry
Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.044) replaces structure 6
Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.043) rejected by structure 3
CONF 1 E = 137.43 ( 0.557) rejected by structure 21
Minimization converged; gradient = 0.307E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.031) replaces structure 11
Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.047) rejected by starting geometry
Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.046) is unique and stored as structure 22
CONF 1 E = 105.45 ( 0.839) rejected by structure 1
CONF 1 E = 115.57 ( 0.403) rejected by structure 17
CONF 1 E = 119.68 ( 0.184) rejected by structure 19
CONF 1 E = 105.39 ( 0.137) rejected by structure 1
Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.044) rejected by structure 17
Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.045) is unique and stored as structure 23
Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.044) rejected by structure 1
Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.044) rejected by structure 2
Minimization converged; gradient = 0.175E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.017) is unique and stored as structure 24
Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01
CONF 1 E = 140.45 ( 0.043) replaces structure 7
Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.044) rejected by structure 6
Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.040) rejected by structure 3
Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.046) rejected by starting geometry
Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.042) rejected by structure 1
Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.043) rejected by starting geometry
Minimization converged; gradient = 0.393E-01 .LT. 0.500E-01
CONF 1 E = 133.86 ( 0.039) is unique and stored as structure 25
Minimization converged; gradient = 0.339E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.034) rejected by structure 15
WARNING: Energy increase at iteration 20
Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.048) replaces structure 18
CONF 1 E = 115.58 ( 0.797) rejected by structure 17
CONF 1 E = 126.00 ( 0.216) rejected by structure 16
Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.045) rejected by structure 17
Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.041) rejected by starting geometry
Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.047) rejected by starting geometry
Minimization converged; gradient = 0.247E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.025) is unique and stored as structure 26
Minimization converged; gradient = 0.415E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.041) rejected by starting geometry
Minimization converged; gradient = 0.291E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.029) rejected by structure 11
Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.048) rejected by structure 23
Minimization converged; gradient = 0.354E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.035) is unique and stored as structure 27
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.049) replaces structure 19
Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.049) replaces structure 3
Minimization converged; gradient = 0.389E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.039) is unique and stored as structure 28
CONF 1 E = 118.49 ( 0.096) rejected by structure 5
Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.044) rejected by starting geometry
Minimization converged; gradient = 0.400E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.040) replaces structure 13
Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.048) rejected by structure 22
Minimization converged; gradient = 0.396E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.040) is unique and stored as structure 29
CONF 1 E = 105.43 ( 0.683) rejected by structure 1
Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.044) replaces structure 1
Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01
CONF 1 E = 150.21 ( 0.037) rejected by energy
Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.044) rejected by structure 13
Minimization converged; gradient = 0.349E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.035) replaces structure 28
Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.034) rejected by starting geometry
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.048) rejected by starting geometry
Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.046) replaces structure 26
CONF 1 E = 109.56 ( 4.294) is unique and stored as structure 30
Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.043) rejected by structure 27
CONF 1 E = 119.98 ( 0.070) replaces structure 23
Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.047) replaces structure 26
Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.049) rejected by structure 9
Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01
CONF 1 E = 137.39 ( 0.042) replaces structure 21
Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.048) replaces structure 9
Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.046) is unique and stored as structure 31
Minimization converged; gradient = 0.300E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.030) rejected by structure 6
Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.040) rejected by structure 3
CONF 1 E = 119.54 ( 0.335) rejected by structure 6
Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.045) rejected by structure 24
CONF 1 E = 123.81 ( 1.557) rejected by structure 29
Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.043) rejected by structure 26
Minimization converged; gradient = 0.349E-01 .LT. 0.500E-01
CONF 1 E = 133.86 ( 0.035) rejected by structure 25
Minimization converged; gradient = 0.308E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.031) replaces structure 22
CONF 1 E = 106.35 ( 0.080) rejected by structure 3
Minimization converged; gradient = 0.362E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.036) replaces structure 5
Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.048) rejected by structure 31
Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.049) rejected by structure 1
Minimization converged; gradient = 0.364E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.036) rejected by structure 22
Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.048) rejected by structure 11
Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.042) rejected by starting geometry
CONF 1 E = 137.39 ( 0.087) rejected by starting geometry
CONF 1 E = 133.11 ( 0.194) is unique and stored as structure 32
Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.047) replaces structure 19
CONF 1 E = 123.61 ( 0.810) rejected by structure 29
Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.041) rejected by structure 15
Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.040) replaces structure 15
CONF 1 E = 140.46 ( 0.104) rejected by starting geometry
Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.046) rejected by starting geometry
Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.040) replaces structure 14
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.048) replaces structure 3
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.049) rejected by structure 10
CONF 1 E = 110.44 ( 3.482) rejected by starting geometry
Minimization converged; gradient = 0.390E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.039) rejected by structure 11
Minimization converged; gradient = 0.262E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.026) replaces structure 27
Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.049) rejected by structure 3
Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.045) rejected by structure 11
Minimization converged; gradient = 0.345E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.035) replaces structure 20
Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01
CONF 1 E = 133.11 ( 0.049) is unique and stored as structure 33
Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.047) replaces structure 20
Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.040) replaces structure 26
Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.041) replaces structure 14
Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01
CONF 1 E = 117.50 ( 0.040) replaces structure 5
Minimization converged; gradient = 0.246E-01 .LT. 0.500E-01
CONF 1 E = 119.52 ( 0.025) rejected by starting geometry
CONF 1 E = 119.76 ( 0.918) rejected by starting geometry
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.038) replaces structure 1
Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.050) rejected by structure 10
Minimization converged; gradient = 0.253E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.025) rejected by structure 1
CONF 1 E = 117.22 ( 0.133) rejected by structure 22
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 119.52 ( 0.050) replaces structure 6
Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01
CONF 1 E = 150.21 ( 0.046) rejected by energy
Minimization converged; gradient = 0.391E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.039) replaces structure 18
CONF 1 E = 140.24 ( 5.588) is unique and stored as structure 34
Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.048) rejected by structure 1
CONF 1 E = 152.51 ( 4.141) rejected by energy
Minimization converged; gradient = 0.270E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.027) replaces structure 9
Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.043) rejected by structure 1
Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.042) rejected by structure 11
Minimization converged; gradient = 0.389E-01 .LT. 0.500E-01
CONF 1 E = 117.50 ( 0.039) replaces structure 5
Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.042) rejected by structure 28
Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.037) rejected by structure 19
CONF 1 E = 149.70 ( 0.085) rejected by energy
Minimization converged; gradient = 0.344E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.034) replaces structure 14
Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.041) rejected by structure 22
Minimization converged; gradient = 0.368E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.037) is unique and stored as structure 35
CONF 1 E = 133.12 ( 0.197) rejected by structure 32
CONF 1 E = 133.13 ( 0.210) rejected by structure 32
CONF 1 E = 133.12 ( 0.265) rejected by structure 32
Minimization converged; gradient = 0.388E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.039) rejected by structure 15
CONF 1 E = 97.30 ( 0.156) rejected by structure 10
Minimization converged; gradient = 0.259E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.026) rejected by structure 35
Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.039) rejected by structure 10
Minimization converged; gradient = 0.370E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.037) rejected by starting geometry
Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.040) rejected by structure 6
Minimization converged; gradient = 0.335E-01 .LT. 0.500E-01
CONF 1 E = 140.45 ( 0.034) rejected by starting geometry
CONF 1 E = 106.35 ( 0.202) rejected by structure 3
Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.049) rejected by structure 13
Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.047) rejected by structure 26
Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.042) rejected by starting geometry
Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.045) rejected by structure 26
Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.039) rejected by structure 11
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 149.70 ( 0.038) rejected by energy
CONF 1 E = 115.59 ( 0.597) rejected by starting geometry
CONF 1 E = 97.30 ( 0.122) rejected by structure 10
CONF 1 E = 129.62 ( 4.155) replaces structure 12
Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01
CONF 1 E = 133.92 ( 0.044) rejected by structure 25
Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01
CONF 1 E = 119.52 ( 0.048) rejected by starting geometry
Minimization converged; gradient = 0.319E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.032) rejected by starting geometry
CONF 1 E = 115.58 ( 0.378) rejected by structure 17
Minimization converged; gradient = 0.429E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.043) rejected by starting geometry
Minimization converged; gradient = 0.335E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.033) replaces structure 16
Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.048) rejected by structure 3
CONF 1 E = 115.56 ( 0.546) rejected by structure 17
Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.041) rejected by structure 11
Minimization converged; gradient = 0.247E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.025) rejected by structure 10
Minimization converged; gradient = 0.342E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.034) replaces structure 17
CONF 1 E = 119.53 ( 0.077) rejected by structure 6
Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.049) rejected by structure 20
Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.038) rejected by structure 6
Minimization converged; gradient = 0.398E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.040) replaces structure 20
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.047) rejected by structure 18
CONF 1 E = 150.21 ( 0.071) rejected by energy
Minimization converged; gradient = 0.429E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.043) replaces structure 19
CONF 1 E = 121.09 ( 1.003) rejected by structure 11
CONF 1 E = 136.81 ( 1.739) rejected by starting geometry
Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.048) rejected by structure 26
Minimization converged; gradient = 0.410E-01 .LT. 0.500E-01
CONF 1 E = 137.39 ( 0.041) rejected by starting geometry
Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01
CONF 1 E = 133.86 ( 0.041) replaces structure 25
Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01
CONF 1 E = 168.88 ( 0.042) rejected by energy
Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.039) replaces structure 23
Minimization converged; gradient = 0.269E-01 .LT. 0.500E-01
CONF 1 E = 159.54 ( 0.027) rejected by energy
Minimization converged; gradient = 0.246E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.025) rejected by structure 29
CONF 1 E = 108.06 ( 3.832) replaces structure 30
Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.039) rejected by structure 13
Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.048) rejected by structure 19
Minimization converged; gradient = 0.353E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.035) rejected by structure 11
CONF 1 E = 123.58 ( 0.191) rejected by structure 29
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.049) rejected by structure 29
CONF 1 E = 117.15 ( 0.112) rejected by starting geometry
Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.049) rejected by starting geometry
Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.044) rejected by structure 22
CONF 1 E = 136.44 ( 0.181) rejected by structure 9
Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.044) rejected by starting geometry
Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.038) rejected by structure 26
CONF 1 E = 106.42 ( 1.090) rejected by structure 3
Minimization converged; gradient = 0.390E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.039) rejected by starting geometry
Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.040) replaces structure 27
Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01
CONF 1 E = 126.00 ( 0.049) rejected by structure 16
Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.044) replaces structure 18
Minimization converged; gradient = 0.278E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.028) rejected by structure 19
Minimization converged; gradient = 0.396E-01 .LT. 0.500E-01
CONF 1 E = 117.50 ( 0.040) rejected by structure 5
Minimization converged; gradient = 0.330E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.033) rejected by structure 24
Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.046) rejected by structure 16
Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.043) rejected by structure 10
CONF 1 E = 132.71 ( 0.176) rejected by starting geometry
Minimization converged; gradient = 0.283E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.028) replaces structure 35
CONF 1 E = 133.38 ( 0.815) rejected by starting geometry
Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.050) rejected by structure 22
Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.048) rejected by structure 10
CONF 1 E = 123.63 ( 0.673) rejected by structure 29
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.049) rejected by starting geometry
Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.040) rejected by structure 15
CONF 1 E = 134.35 ( 1.798) rejected by structure 25
Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.038) rejected by structure 11
Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.040) rejected by structure 13
Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.050) rejected by structure 18
Minimization converged; gradient = 0.282E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.028) rejected by structure 5
Minimization converged; gradient = 0.276E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.028) rejected by starting geometry
Minimization converged; gradient = 0.327E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.033) rejected by starting geometry
Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.045) rejected by structure 23
CONF 1 E = 106.69 ( 3.092) is unique and stored as structure 36
Minimization converged; gradient = 0.327E-01 .LT. 0.500E-01
CONF 1 E = 117.50 ( 0.033) replaces structure 5
Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.041) rejected by structure 9
CONF 1 E = 117.37 ( 0.492) is unique and stored as structure 37
CONF 1 E = 117.15 ( 0.135) rejected by structure 14
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = 137.40 ( 0.047) rejected by structure 21
Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.044) rejected by structure 6
Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.050) rejected by structure 1
Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.042) rejected by structure 10
CONF 1 E = 117.28 ( 0.851) rejected by structure 14
Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.039) rejected by structure 13
Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.043) rejected by structure 2
CONF 1 E = 117.15 ( 0.149) rejected by starting geometry
CONF 1 E = 106.35 ( 2.194) rejected by starting geometry
CONF 1 E = 117.16 ( 0.304) rejected by starting geometry
Minimization converged; gradient = 0.316E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.032) rejected by structure 1
Minimization converged; gradient = 0.279E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.028) replaces structure 27
CONF 1 E = 118.25 ( 5.032) is unique and stored as structure 38
CONF 1 E = 115.56 ( 0.336) rejected by structure 17
Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01
CONF 1 E = 137.40 ( 0.049) rejected by structure 21
Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.044) rejected by structure 26
CONF 1 E = 119.98 ( 0.095) rejected by structure 23
Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01
CONF 1 E = 122.55 ( 0.048) replaces structure 4
Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01
CONF 1 E = 117.50 ( 0.044) replaces structure 5
Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.047) rejected by structure 29
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.049) rejected by starting geometry
Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.049) rejected by starting geometry
CONF 1 E = 137.43 ( 0.760) rejected by structure 21
CONF 1 E = 118.49 ( 0.063) rejected by starting geometry
Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.047) rejected by structure 11
Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.045) rejected by starting geometry
Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.038) rejected by structure 9
Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.049) rejected by starting geometry
Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.044) rejected by structure 9
Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.042) rejected by structure 26
Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.047) rejected by structure 3
Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.042) rejected by structure 9
Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.047) rejected by starting geometry
Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.048) rejected by structure 15
Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.043) rejected by structure 29
Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.048) rejected by structure 3
Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.037) rejected by structure 29
Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.037) rejected by structure 22
Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.042) rejected by starting geometry
CONF 1 E = 106.35 ( 0.058) rejected by structure 3
CONF 1 E = 106.35 ( 0.106) rejected by structure 3
CONF 1 E = 132.56 ( 0.054) rejected by structure 35
CONF 1 E = 132.71 ( 0.165) rejected by structure 28
Minimization converged; gradient = 0.314E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.031) rejected by structure 11
CONF 1 E = 105.39 ( 0.225) rejected by structure 1
Minimization converged; gradient = 0.249E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.025) rejected by structure 13
Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.034) rejected by structure 19
CONF 1 E = 136.47 ( 0.880) rejected by structure 9
CONF 1 E = 109.39 ( 3.352) is unique and stored as structure 39
Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.044) rejected by structure 3
Minimization converged; gradient = 0.277E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.028) replaces structure 20
Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.040) replaces structure 22
Minimization converged; gradient = 0.281E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.028) replaces structure 24
Minimization converged; gradient = 0.346E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.035) rejected by structure 3
CONF 1 E = 110.08 ( 4.527) rejected by starting geometry
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.045) rejected by structure 26
Minimization converged; gradient = 0.297E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.030) rejected by structure 3
Minimization converged; gradient = 0.400E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.040) rejected by structure 31
CONF 1 E = 144.45 ( 0.070) rejected by structure 24
CONF 1 E = 105.93 ( 2.271) rejected by starting geometry
Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.043) rejected by starting geometry
Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.038) rejected by structure 29
Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.047) rejected by structure 22
Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.050) rejected by structure 22
Minimization converged; gradient = 0.285E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.029) rejected by structure 23
Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.038) rejected by structure 3
Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.038) rejected by starting geometry
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 137.40 ( 0.047) rejected by structure 21
CONF 1 E = 118.49 ( 0.107) rejected by structure 5
Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.038) rejected by structure 14
Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.048) rejected by structure 3
Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.041) rejected by structure 17
Minimization converged; gradient = 0.359E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.036) replaces structure 27
Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.042) rejected by structure 27
Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01
CONF 1 E = 133.86 ( 0.044) rejected by structure 25
Minimization converged; gradient = 0.283E-01 .LT. 0.500E-01
CONF 1 E = 137.39 ( 0.028) rejected by structure 21
Minimization converged; gradient = 0.333E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.033) rejected by structure 9
Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01
CONF 1 E = 168.88 ( 0.050) rejected by energy
CONF 1 E = 118.49 ( 0.131) rejected by structure 5
CONF 1 E = 123.93 ( 4.394) is unique and stored as structure 40
Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.043) rejected by structure 29
CONF 1 E = 124.33 ( 0.734) is unique and stored as structure 41
Minimization converged; gradient = 0.220E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.022) replaces structure 22
Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.045) rejected by structure 18
Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.046) rejected by structure 19
Minimization converged; gradient = 0.282E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.028) rejected by structure 29
Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01
CONF 1 E = 137.40 ( 0.045) rejected by structure 21
CONF 1 E = 115.57 ( 0.527) rejected by structure 17
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.038) replaces structure 17
Minimization converged; gradient = 0.346E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.035) rejected by structure 24
CONF 1 E = 115.80 ( 1.160) rejected by structure 17
Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.048) rejected by structure 22
CONF 1 E = 126.00 ( 0.107) rejected by structure 16
CONF 1 E = 124.12 ( 0.727) rejected by starting geometry
CONF 1 E = 133.86 ( 0.076) rejected by structure 25
Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.046) rejected by structure 17
CONF 1 E = 123.59 ( 0.269) rejected by structure 29
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.047) rejected by structure 29
CONF 1 E = 119.53 ( 0.144) rejected by structure 6
Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.039) rejected by structure 35
Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.050) rejected by structure 26
Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.046) rejected by structure 15
Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.045) rejected by structure 6
Minimization converged; gradient = 0.324E-01 .LT. 0.500E-01
CONF 1 E = 159.54 ( 0.032) rejected by energy
CONF 1 E = 115.55 ( 0.098) rejected by structure 17
Minimization converged; gradient = 0.351E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.035) rejected by structure 3
CONF 1 E = 97.30 ( 0.208) rejected by structure 10
Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.033) replaces structure 22
Minimization converged; gradient = 0.309E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.031) rejected by starting geometry
Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.050) rejected by structure 23
Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.044) rejected by structure 14
Minimization converged; gradient = 0.316E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.032) rejected by structure 24
Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.044) rejected by structure 11
Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.047) rejected by structure 3
CONF 1 E = 105.39 ( 0.056) rejected by structure 1
Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.041) rejected by structure 14
Minimization converged; gradient = 0.217E-01 .LT. 0.500E-01
CONF 1 E = 149.70 ( 0.022) rejected by energy
CONF 1 E = 106.36 ( 0.371) rejected by starting geometry
Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.043) rejected by structure 26
Minimization converged; gradient = 0.358E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.036) rejected by structure 35
CONF 1 E = 114.33 ( 9.954) is unique and stored as structure 42
Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.037) rejected by structure 3
Minimization converged; gradient = 0.347E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.035) rejected by structure 24
CONF 1 E = 106.35 ( 0.096) rejected by structure 3
Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.050) rejected by structure 3
Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.041) rejected by structure 18
Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.041) rejected by structure 26
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.049) rejected by structure 10
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.048) rejected by structure 14
Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.045) rejected by structure 6
CONF 1 E = 119.99 ( 0.101) rejected by structure 23
CONF 1 E = 106.72 ( 0.981) rejected by structure 3
Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.033) rejected by structure 6
CONF 1 E = 117.19 ( 0.376) rejected by structure 14
CONF 1 E = 117.18 ( 0.378) rejected by starting geometry
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.049) rejected by structure 16
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 137.39 ( 0.050) rejected by structure 21
CONF 1 E = 115.64 ( 0.696) rejected by structure 17
CONF 1 E = 133.95 ( 0.601) rejected by structure 25
Minimization converged; gradient = 0.257E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.026) rejected by structure 11
CONF 1 E = 120.70 ( 3.275) is unique and stored as structure 43
CONF 1 E = 124.58 ( 7.756) rejected by structure 40
CONF 1 E = 123.58 ( 0.089) rejected by structure 29
Minimization converged; gradient = 0.396E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.040) rejected by structure 19
CONF 1 E = 119.64 ( 1.309) rejected by structure 6
CONF 1 E = 105.56 ( 0.772) rejected by structure 1
Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.037) rejected by structure 17
Minimization converged; gradient = 0.326E-01 .LT. 0.500E-01
CONF 1 E = 149.70 ( 0.033) rejected by energy
Minimization converged; gradient = 0.436E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.044) rejected by structure 19
Minimization converged; gradient = 0.228E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.023) rejected by structure 9
Minimization converged; gradient = 0.353E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.035) replaces structure 11
Minimization converged; gradient = 0.451E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.045) rejected by structure 10
CONF 1 E = 115.56 ( 0.138) rejected by structure 17
Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.042) rejected by starting geometry
Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.039) rejected by structure 3
Minimization converged; gradient = 0.404E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.040) rejected by structure 1
Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.044) replaces structure 17
CONF 1 E = 133.87 ( 0.321) rejected by structure 25
CONF 1 E = 115.55 ( 0.083) rejected by structure 17
CONF 1 E = 123.58 ( 0.122) rejected by structure 29
Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.037) rejected by structure 26
CONF 1 E = 133.37 ( 0.674) rejected by structure 27
Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.047) rejected by structure 20
Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01
CONF 1 E = 117.50 ( 0.046) rejected by structure 5
Minimization converged; gradient = 0.259E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.026) rejected by structure 5
CONF 1 E = 133.12 ( 0.234) rejected by starting geometry
Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.042) rejected by structure 13
Minimization converged; gradient = 0.391E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.039) rejected by structure 17
CONF 1 E = 132.71 ( 0.096) replaces structure 28
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.048) rejected by structure 11
CONF 1 E = 132.74 ( 0.604) rejected by structure 28
Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.042) rejected by structure 13
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.050) rejected by structure 3
Minimization converged; gradient = 0.348E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.035) replaces structure 15
Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.047) rejected by structure 27
CONF 1 E = 109.17 ( 2.485) replaces structure 39
Minimization converged; gradient = 0.402E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.040) rejected by structure 13
Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.047) rejected by structure 23
CONF 1 E = 126.00 ( 0.298) rejected by structure 16
Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.042) rejected by structure 2
Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01
CONF 1 E = 122.56 ( 0.041) rejected by structure 4
Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.046) rejected by structure 31
Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.044) rejected by structure 9
CONF 1 E = 113.44 ( 0.213) rejected by starting geometry
Minimization converged; gradient = 0.390E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.039) rejected by structure 3
CONF 1 E = 115.58 ( 0.622) rejected by starting geometry
Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.038) rejected by structure 13
CONF 1 E = 132.71 ( 0.057) replaces structure 28
CONF 1 E = 120.17 ( 2.091) is unique and stored as structure 44
Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.049) rejected by structure 24
Minimization converged; gradient = 0.256E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.026) rejected by structure 6
Minimization converged; gradient = 0.328E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.033) rejected by structure 11
Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.043) rejected by structure 24
Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.050) rejected by structure 10
Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01
CONF 1 E = 137.40 ( 0.049) rejected by structure 21
Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.046) rejected by structure 29
CONF 1 E = 122.63 ( 0.245) rejected by structure 4
Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.043) rejected by structure 6
Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.046) rejected by structure 6
CONF 1 E = 105.40 ( 0.306) rejected by structure 1
Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.039) rejected by structure 19
Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.040) rejected by starting geometry
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.048) rejected by structure 17
Minimization converged; gradient = 0.316E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.032) rejected by structure 6
Minimization converged; gradient = 0.388E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.039) rejected by structure 27
CONF 1 E = 97.30 ( 0.055) rejected by structure 10
CONF 1 E = 123.70 ( 1.287) rejected by structure 29
CONF 1 E = 136.44 ( 0.062) rejected by structure 9
Minimization converged; gradient = 0.328E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.033) rejected by structure 6
CONF 1 E = 106.12 ( 2.096) rejected by structure 1
Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01
CONF 1 E = 126.00 ( 0.047) rejected by structure 16
Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.041) rejected by structure 19
Minimization converged; gradient = 0.195E-01 .LT. 0.500E-01
CONF 1 E = 137.39 ( 0.019) rejected by structure 21
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.038) rejected by structure 20
CONF 1 E = 117.50 ( 0.067) rejected by structure 5
Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01
CONF 1 E = 168.88 ( 0.050) rejected by energy
Minimization converged; gradient = 0.461E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.046) rejected by structure 15
Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.042) rejected by structure 22
CONF 1 E = 132.86 ( 1.259) rejected by starting geometry
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.049) rejected by structure 26
Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.047) rejected by structure 13
CONF 1 E = 128.09 ( 7.542) is unique and stored as structure 45
Minimization converged; gradient = 0.461E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.046) rejected by structure 9
Minimization converged; gradient = 0.344E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.034) rejected by structure 11
CONF 1 E = 119.74 ( 0.898) rejected by structure 6
Minimization converged; gradient = 0.334E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.033) rejected by structure 9
Minimization converged; gradient = 0.223E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.022) rejected by structure 9
CONF 1 E = 120.92 ( 0.212) rejected by structure 11
Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.044) rejected by structure 11
CONF 1 E = 120.92 ( 0.123) rejected by structure 11
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.045) rejected by structure 22
CONF 1 E = 132.59 ( 0.569) rejected by structure 35
Minimization converged; gradient = 0.250E-01 .LT. 0.500E-01
CONF 1 E = 137.39 ( 0.025) rejected by structure 21
CONF 1 E = 120.92 ( 0.077) rejected by structure 11
CONF 1 E = 105.39 ( 0.249) rejected by structure 1
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.047) rejected by structure 3
Minimization converged; gradient = 0.388E-01 .LT. 0.500E-01
CONF 1 E = 137.40 ( 0.039) rejected by starting geometry
CONF 1 E = 133.12 ( 0.147) rejected by structure 32
Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.042) rejected by structure 3
Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.034) rejected by structure 11
Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.042) rejected by structure 6
CONF 1 E = 117.15 ( 0.131) rejected by structure 14
Minimization converged; gradient = 0.369E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.037) rejected by structure 11
CONF 1 E = 106.36 ( 0.295) rejected by starting geometry
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.045) rejected by structure 1
Minimization converged; gradient = 0.299E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.030) rejected by structure 1
Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.048) rejected by structure 23
Minimization converged; gradient = 0.358E-01 .LT. 0.500E-01
CONF 1 E = 150.21 ( 0.036) rejected by energy
Minimization converged; gradient = 0.414E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.041) rejected by structure 3
CONF 1 E = 117.15 ( 0.110) rejected by structure 14
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.047) rejected by structure 22
Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.050) rejected by starting geometry
Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.039) rejected by structure 5
Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.050) rejected by structure 14
Minimization converged; gradient = 0.358E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.036) rejected by structure 20
Minimization converged; gradient = 0.259E-01 .LT. 0.500E-01
CONF 1 E = 122.56 ( 0.026) rejected by structure 4
Minimization converged; gradient = 0.390E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.039) rejected by structure 19
Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.044) rejected by structure 16
CONF 1 E = 122.57 ( 0.382) rejected by structure 4
CONF 1 E = 106.35 ( 0.069) rejected by structure 3
CONF 1 E = 97.30 ( 0.074) rejected by structure 10
CONF 1 E = 133.88 ( 0.208) rejected by structure 25
CONF 1 E = 149.70 ( 0.086) rejected by energy
Minimization converged; gradient = 0.345E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.034) rejected by structure 3
Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.044) rejected by structure 26
CONF 1 E = 97.30 ( 0.219) rejected by structure 10
Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.049) rejected by structure 17
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.047) rejected by structure 19
Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.042) rejected by structure 17
Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.044) rejected by structure 26
Minimization converged; gradient = 0.250E-01 .LT. 0.500E-01
CONF 1 E = 149.70 ( 0.025) rejected by energy
Minimization converged; gradient = 0.252E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.025) rejected by structure 3
CONF 1 E = 123.58 ( 0.128) rejected by structure 29
Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.040) rejected by structure 5
Minimization converged; gradient = 0.329E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.033) rejected by starting geometry
Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.042) rejected by structure 19
Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.048) rejected by starting geometry
Minimization converged; gradient = 0.336E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.034) rejected by structure 17
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.050) rejected by structure 14
Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.042) rejected by structure 26
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.048) rejected by structure 22
Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01
CONF 1 E = 140.46 ( 0.050) rejected by structure 7
Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01
CONF 1 E = 133.86 ( 0.041) rejected by structure 25
CONF 1 E = 126.86 ( 7.144) replaces structure 45
Minimization converged; gradient = 0.297E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.030) replaces structure 31
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.038) rejected by structure 6
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.049) rejected by structure 28
Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.049) rejected by structure 23
Minimization converged; gradient = 0.292E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.029) rejected by structure 17
Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.046) rejected by structure 2
Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.046) rejected by structure 2
CONF 1 E = 123.58 ( 0.092) rejected by structure 29
Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.045) rejected by structure 1
Minimization converged; gradient = 0.290E-01 .LT. 0.500E-01
CONF 1 E = 119.52 ( 0.029) replaces structure 6
Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.043) rejected by structure 27
Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.048) rejected by structure 3
Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.042) rejected by structure 10
Minimization converged; gradient = 0.291E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.029) rejected by starting geometry
CONF 1 E = 119.61 ( 0.752) rejected by structure 6
Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.049) rejected by starting geometry
CONF 1 E = 123.58 ( 0.066) rejected by structure 29
Minimization converged; gradient = 0.347E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.035) rejected by starting geometry
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.045) rejected by structure 22
Minimization converged; gradient = 0.414E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.041) rejected by structure 11
Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.039) rejected by structure 24
Minimization converged; gradient = 0.244E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.024) rejected by structure 9
CONF 1 E = 123.58 ( 0.177) rejected by structure 29
Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.037) rejected by starting geometry
CONF 1 E = 126.47 ( 3.913) is unique and stored as structure 46
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.038) rejected by structure 3
Minimization converged; gradient = 0.320E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.032) rejected by structure 9
Minimization converged; gradient = 0.260E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.026) rejected by structure 3
Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01
CONF 1 E = 168.88 ( 0.042) rejected by energy
Minimization converged; gradient = 0.342E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.034) replaces structure 10
Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01
CONF 1 E = 119.52 ( 0.046) rejected by structure 6
Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.046) rejected by structure 6
Minimization converged; gradient = 0.389E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.039) rejected by structure 24
CONF 1 E = 106.38 ( 0.773) rejected by structure 3
Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.049) rejected by structure 6
CONF 1 E = 133.11 ( 0.207) replaces structure 32
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.047) rejected by structure 27
CONF 1 E = 106.35 ( 0.050) rejected by structure 3
Minimization converged; gradient = 0.383E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.038) rejected by structure 28
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.049) rejected by structure 18
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.045) rejected by structure 29
Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.048) rejected by structure 29
CONF 1 E = 113.44 ( 0.216) rejected by structure 31
Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01
CONF 1 E = 150.21 ( 0.049) rejected by energy
CONF 1 E = 106.61 ( 1.577) rejected by structure 3
Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.039) rejected by structure 26
CONF 1 E = 117.15 ( 0.074) rejected by structure 14
Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.043) rejected by starting geometry
CONF 1 E = 106.40 ( 0.536) rejected by structure 3
Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.041) rejected by structure 22
CONF 1 E = 119.67 ( 0.683) rejected by structure 6
Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.044) rejected by structure 11
CONF 1 E = 107.25 ( 3.957) is unique and stored as structure 47
Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.045) rejected by structure 26
Minimization converged; gradient = 0.189E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.019) rejected by structure 6
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.045) replaces structure 2
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.049) rejected by structure 26
Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.044) rejected by structure 26
CONF 1 E = 111.44 ( 2.710) is unique and stored as structure 48
Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.047) rejected by structure 29
CONF 1 E = 115.56 ( 0.167) rejected by structure 17
Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.048) rejected by structure 1
Minimization converged; gradient = 0.368E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.037) replaces structure 23
Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.038) rejected by structure 11
Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.038) rejected by structure 2
Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.047) rejected by structure 15
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.049) rejected by structure 1
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 168.88 ( 0.049) rejected by energy
Minimization converged; gradient = 0.238E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.024) rejected by structure 3
CONF 1 E = 120.04 ( 1.024) rejected by structure 23
Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.045) rejected by structure 26
Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.040) rejected by structure 2
Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.050) rejected by structure 26
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.049) rejected by structure 11
CONF 1 E = 117.15 ( 0.099) rejected by structure 14
Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.048) rejected by structure 26
Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.042) rejected by structure 9
Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.047) rejected by structure 5
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 122.56 ( 0.045) rejected by structure 4
CONF 1 E = 120.94 ( 0.812) rejected by structure 11
Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01
CONF 1 E = 126.00 ( 0.048) rejected by structure 16
Minimization converged; gradient = 0.285E-01 .LT. 0.500E-01
CONF 1 E = 140.45 ( 0.028) rejected by structure 7
Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.047) rejected by structure 23
CONF 1 E = 150.22 ( 0.164) rejected by energy
Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.042) rejected by structure 14
CONF 1 E = 119.53 ( 0.054) rejected by structure 6
CONF 1 E = 117.15 ( 0.050) rejected by structure 14
CONF 1 E = 106.35 ( 0.097) rejected by structure 3
Minimization converged; gradient = 0.341E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.034) rejected by structure 27
CONF 1 E = 119.98 ( 0.111) rejected by structure 23
Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.037) rejected by structure 23
CONF 1 E = 106.54 ( 1.360) rejected by structure 3
Minimization converged; gradient = 0.390E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.039) rejected by structure 6
Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.050) rejected by structure 1
Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.041) rejected by structure 22
CONF 1 E = 136.47 ( 0.415) rejected by structure 9
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.047) replaces structure 18
Minimization converged; gradient = 0.341E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.034) rejected by structure 19
Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.045) rejected by structure 28
Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01
CONF 1 E = 133.11 ( 0.042) rejected by structure 28
Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.047) rejected by structure 14
Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.045) rejected by structure 22
Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.046) rejected by structure 23
CONF 1 E = 108.47 ( 2.511) replaces structure 39
Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.044) rejected by structure 17
Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.050) rejected by structure 1
Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01
CONF 1 E = 149.70 ( 0.044) rejected by energy
Minimization converged; gradient = 0.250E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.025) rejected by starting geometry
Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.049) rejected by structure 19
Minimization converged; gradient = 0.240E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.024) rejected by structure 9
Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.040) rejected by structure 31
Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.047) rejected by structure 2
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.038) rejected by structure 26
CONF 1 E = 115.56 ( 0.151) rejected by structure 17
CONF 1 E = 126.00 ( 0.055) rejected by structure 16
CONF 1 E = 136.59 ( 0.790) rejected by structure 9
Minimization converged; gradient = 0.324E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.032) rejected by structure 6
Minimization converged; gradient = 0.275E-01 .LT. 0.500E-01
CONF 1 E = 117.50 ( 0.028) rejected by structure 5
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.049) rejected by structure 9
CONF 1 E = 106.35 ( 0.053) rejected by structure 3
Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.042) rejected by structure 17
Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.049) rejected by structure 20
CONF 1 E = 121.23 ( 1.696) rejected by structure 11
Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.036) rejected by structure 5
CONF 1 E = 119.53 ( 0.053) rejected by structure 6
Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.048) replaces structure 28
Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.045) rejected by starting geometry
CONF 1 E = 106.35 ( 0.252) rejected by structure 3
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.049) rejected by structure 22
CONF 1 E = 117.20 ( 0.545) rejected by structure 14
CONF 1 E = 125.99 ( 0.061) replaces structure 16
CONF 1 E = 136.51 ( 0.706) rejected by structure 9
Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.047) rejected by structure 11
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.045) rejected by structure 14
CONF 1 E = 117.15 ( 0.222) rejected by structure 14
Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.041) rejected by structure 27
Minimization converged; gradient = 0.239E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.024) rejected by starting geometry
Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.045) rejected by structure 1
Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.037) rejected by structure 23
Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.048) rejected by structure 3
Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.045) rejected by structure 6
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.047) rejected by structure 11
Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.042) rejected by structure 11
Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.045) rejected by structure 24
Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.043) rejected by structure 6
Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01
CONF 1 E = 133.86 ( 0.039) replaces structure 25
Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.040) rejected by structure 1
Minimization converged; gradient = 0.368E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.037) rejected by structure 20
Minimization converged; gradient = 0.390E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.039) rejected by structure 22
CONF 1 E = 132.71 ( 0.129) rejected by structure 28
Minimization converged; gradient = 0.274E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.027) rejected by structure 17
Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01
CONF 1 E = 144.37 ( 0.037) replaces structure 24
Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01
CONF 1 E = 122.56 ( 0.049) rejected by structure 4
Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.047) rejected by structure 2
CONF 1 E = 107.92 ( 0.245) rejected by structure 3
CONF 1 E = 138.05 ( 2.639) rejected by structure 21
Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.042) rejected by structure 3
Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.048) rejected by starting geometry
Minimization converged; gradient = 0.383E-01 .LT. 0.500E-01
CONF 1 E = 149.70 ( 0.038) rejected by energy
CONF 1 E = 105.50 ( 0.828) rejected by structure 1
Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.042) rejected by structure 15
Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.037) rejected by structure 16
Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.044) rejected by structure 20
Minimization converged; gradient = 0.437E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.044) rejected by structure 1
CONF 1 E = 120.06 ( 1.409) rejected by structure 6
Minimization converged; gradient = 0.378E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.038) rejected by structure 23
CONF 1 E = 123.50 ( 6.242) rejected by structure 44
Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.042) rejected by structure 3
CONF 1 E = 115.55 ( 0.096) rejected by structure 17
Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.046) rejected by starting geometry
CONF 1 E = 140.46 ( 0.092) rejected by structure 7
Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.043) rejected by structure 11
Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.049) replaces structure 31
CONF 1 E = 115.55 ( 0.097) rejected by structure 17
Minimization converged; gradient = 0.362E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.036) rejected by starting geometry
Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.039) rejected by structure 1
Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.045) rejected by starting geometry
Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.037) rejected by structure 24
Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.047) rejected by structure 19
Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.047) rejected by structure 9
Minimization converged; gradient = 0.320E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.032) rejected by structure 11
CONF 1 E = 137.40 ( 0.071) rejected by structure 21
Minimization converged; gradient = 0.227E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.023) rejected by structure 20
Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01
CONF 1 E = 150.21 ( 0.037) rejected by energy
Minimization converged; gradient = 0.351E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.035) rejected by structure 19
CONF 1 E = 126.68 ( 0.069) rejected by structure 2
CONF 1 E = 126.69 ( 0.096) rejected by structure 2
Minimization converged; gradient = 0.432E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.043) rejected by structure 23
CONF 1 E = 119.65 ( 0.785) rejected by structure 6
Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.043) rejected by structure 3
Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.039) rejected by starting geometry
Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.041) rejected by structure 27
CONF 1 E = 117.22 ( 0.069) rejected by structure 22
Minimization converged; gradient = 0.325E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.032) rejected by starting geometry
CONF 1 E = 123.63 ( 0.569) rejected by structure 29
Minimization converged; gradient = 0.370E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.037) rejected by structure 20
Minimization converged; gradient = 0.350E-01 .LT. 0.500E-01
CONF 1 E = 137.40 ( 0.035) rejected by structure 21
Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.046) rejected by starting geometry
CONF 1 E = 160.56 ( 4.178) rejected by energy
Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.049) rejected by structure 27
CONF 1 E = 115.55 ( 0.070) rejected by structure 17
Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.043) rejected by structure 11
Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.047) rejected by structure 24
Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.050) rejected by structure 19
Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.039) rejected by structure 18
Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.045) rejected by structure 15
Minimization converged; gradient = 0.291E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.029) rejected by structure 10
CONF 1 E = 106.40 ( 0.546) rejected by structure 3
Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.047) replaces structure 18
CONF 1 E = 105.41 ( 0.637) rejected by structure 1
CONF 1 E = 123.58 ( 0.078) rejected by structure 29
CONF 1 E = 115.60 ( 0.475) rejected by structure 17
Minimization converged; gradient = 0.364E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.036) rejected by structure 20
Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.040) rejected by starting geometry
Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.043) rejected by structure 28
Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.047) rejected by structure 17
Minimization converged; gradient = 0.352E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.035) rejected by structure 17
Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.047) rejected by structure 22
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.048) rejected by structure 18
Minimization converged; gradient = 0.261E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.026) rejected by structure 22
Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.039) rejected by structure 6
Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.042) rejected by structure 35
CONF 1 E = 132.71 ( 0.054) rejected by structure 28
CONF 1 E = 127.19 ( 3.087) is unique and stored as structure 49
Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01
CONF 1 E = 137.39 ( 0.040) rejected by structure 21
CONF 1 E = 108.23 ( 4.570) replaces structure 39
Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.044) rejected by structure 27
CONF 1 E = 117.18 ( 0.491) rejected by structure 14
Minimization converged; gradient = 0.489E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.049) rejected by structure 6
CONF 1 E = 113.43 ( 0.073) rejected by structure 31
Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.038) rejected by structure 27
CONF 1 E = 105.49 ( 0.750) rejected by structure 1
Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.047) rejected by structure 3
Minimization converged; gradient = 0.392E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.039) rejected by structure 6
Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01
CONF 1 E = 168.88 ( 0.049) rejected by energy
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.047) rejected by structure 6
CONF 1 E = 106.57 ( 1.004) rejected by structure 3
Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.038) rejected by structure 24
Minimization converged; gradient = 0.349E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.035) rejected by structure 14
Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.045) replaces structure 13
CONF 1 E = 120.18 ( 0.051) rejected by structure 13
Minimization converged; gradient = 0.305E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.030) rejected by structure 14
Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.046) rejected by structure 28
Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.043) rejected by structure 26
CONF 1 E = 123.58 ( 0.082) rejected by structure 29
CONF 1 E = 123.58 ( 0.282) rejected by structure 29
CONF 1 E = 137.40 ( 0.197) rejected by structure 21
Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.048) rejected by structure 11
Minimization converged; gradient = 0.322E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.032) rejected by structure 31
Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01
CONF 1 E = 122.56 ( 0.038) rejected by structure 4
Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.047) rejected by structure 9
Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.037) rejected by structure 29
Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.043) rejected by structure 3
Minimization converged; gradient = 0.385E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.038) rejected by structure 23
Minimization converged; gradient = 0.314E-01 .LT. 0.500E-01
CONF 1 E = 122.56 ( 0.031) rejected by structure 4
Minimization converged; gradient = 0.181E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.018) rejected by starting geometry
Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.045) rejected by structure 13
Minimization converged; gradient = 0.246E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.025) rejected by structure 16
Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.044) rejected by starting geometry
Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.045) rejected by starting geometry
CONF 1 E = 117.15 ( 0.180) rejected by structure 14
Minimization converged; gradient = 0.352E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.035) rejected by structure 28
Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.045) rejected by structure 19
CONF 1 E = 106.80 ( 2.515) rejected by structure 3
CONF 1 E = 119.68 ( 0.956) rejected by structure 6
Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.047) rejected by structure 1
Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.048) rejected by structure 3
CONF 1 E = 117.15 ( 0.075) rejected by structure 14
Minimization converged; gradient = 0.354E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.035) rejected by structure 26
Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.040) rejected by starting geometry
Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01
CONF 1 E = 126.00 ( 0.040) rejected by structure 16
Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.048) rejected by structure 2
CONF 1 E = 123.59 ( 0.439) rejected by starting geometry
Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.042) replaces structure 19
Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01
CONF 1 E = 126.00 ( 0.044) rejected by structure 16
CONF 1 E = 115.55 ( 0.050) rejected by structure 17
Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.041) rejected by structure 15
Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01
CONF 1 E = 122.56 ( 0.041) rejected by structure 4
Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.043) rejected by structure 11
Minimization converged; gradient = 0.256E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.026) replaces structure 31
CONF 1 E = 106.40 ( 0.851) rejected by structure 3
Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.041) rejected by starting geometry
CONF 1 E = 132.71 ( 0.129) rejected by starting geometry
Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.045) rejected by structure 17
Minimization converged; gradient = 0.241E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.024) replaces structure 28
Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.045) rejected by structure 31
CONF 1 E = 126.00 ( 0.215) rejected by structure 16
CONF 1 E = 117.22 ( 0.052) rejected by structure 22
Minimization converged; gradient = 0.311E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.031) rejected by starting geometry
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.049) rejected by structure 26
CONF 1 E = 126.94 ( 4.662) rejected by structure 46
Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.041) rejected by starting geometry
Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01
CONF 1 E = 122.55 ( 0.048) replaces structure 4
Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.049) rejected by structure 3
Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.048) rejected by starting geometry
CONF 1 E = 119.99 ( 0.177) rejected by structure 23
Minimization converged; gradient = 0.298E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.030) rejected by structure 26
CONF 1 E = 106.36 ( 0.495) rejected by starting geometry
Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.037) rejected by structure 16
Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.044) rejected by structure 24
CONF 1 E = 105.41 ( 0.480) rejected by structure 1
Minimization converged; gradient = 0.396E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.040) rejected by structure 3
Minimization converged; gradient = 0.369E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.037) rejected by structure 9
Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.043) rejected by starting geometry
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 122.56 ( 0.038) rejected by structure 4
Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.044) rejected by structure 3
Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01
CONF 1 E = 133.86 ( 0.042) rejected by structure 25
Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.041) rejected by starting geometry
CONF 1 E = 115.69 ( 0.723) rejected by structure 17
Minimization converged; gradient = 0.414E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.041) rejected by structure 10
CONF 1 E = 120.93 ( 0.339) rejected by structure 11
Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.050) rejected by structure 10
CONF 1 E = 115.55 ( 0.071) rejected by structure 17
CONF 1 E = 122.56 ( 0.060) rejected by structure 4
Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.045) rejected by starting geometry
Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.049) rejected by structure 6
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.048) rejected by structure 5
Minimization converged; gradient = 0.319E-01 .LT. 0.500E-01
CONF 1 E = 168.88 ( 0.032) rejected by energy
Minimization converged; gradient = 0.304E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.030) rejected by starting geometry
Minimization converged; gradient = 0.383E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.038) rejected by structure 6
Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.041) rejected by structure 17
Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.048) rejected by structure 17
Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.038) rejected by structure 18
Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.044) rejected by structure 22
CONF 1 E = 120.18 ( 0.062) rejected by structure 13
Minimization converged; gradient = 0.404E-01 .LT. 0.500E-01
CONF 1 E = 117.50 ( 0.040) rejected by structure 5
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.049) rejected by structure 26
Minimization converged; gradient = 0.347E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.035) rejected by structure 11
CONF 1 E = 106.35 ( 0.089) rejected by structure 3
Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01
CONF 1 E = 150.21 ( 0.048) rejected by energy
Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.047) rejected by structure 3
CONF 1 E = 118.49 ( 0.131) rejected by structure 5
Minimization converged; gradient = 0.455E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.046) rejected by structure 2
Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01
CONF 1 E = 117.50 ( 0.039) rejected by structure 5
Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.040) rejected by structure 11
Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.042) rejected by structure 15
Minimization converged; gradient = 0.404E-01 .LT. 0.500E-01
CONF 1 E = 134.91 ( 0.040) rejected by starting geometry
CONF 1 E = 106.37 ( 0.257) rejected by structure 3
CONF 1 E = 116.14 ( 2.586) rejected by structure 17
Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01
CONF 1 E = 120.18 ( 0.045) rejected by structure 13
CONF 1 E = 133.86 ( 0.057) rejected by structure 25
Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.037) rejected by structure 11
Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01
CONF 1 E = 140.46 ( 0.048) rejected by starting geometry
CONF 1 E = 106.35 ( 0.060) rejected by structure 3
Minimization converged; gradient = 0.370E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.037) rejected by starting geometry
CONF 1 E = 123.58 ( 0.101) rejected by structure 29
CONF 1 E = 136.44 ( 0.188) rejected by structure 9
Minimization converged; gradient = 0.418E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.042) rejected by structure 1
Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.042) rejected by structure 23
Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.049) rejected by structure 23
Minimization converged; gradient = 0.322E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.032) rejected by structure 31
Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.048) rejected by structure 1
CONF 1 E = 106.35 ( 0.064) rejected by structure 3
Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.046) rejected by structure 3
Minimization converged; gradient = 0.334E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.033) rejected by structure 27
Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.040) rejected by structure 23
CONF 1 E = 117.18 ( 0.472) rejected by starting geometry
Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.044) rejected by structure 10
Minimization converged; gradient = 0.239E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.024) rejected by structure 5
Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.047) rejected by structure 11
Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.040) rejected by structure 17
Minimization converged; gradient = 0.440E-01 .LT. 0.500E-01
CONF 1 E = 144.45 ( 0.044) rejected by structure 24
Minimization converged; gradient = 0.365E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.036) rejected by structure 1
CONF 1 E = 112.03 ( 2.276) rejected by structure 48
CONF 1 E = 132.71 ( 0.093) rejected by structure 28
Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.043) rejected by structure 35
Minimization converged; gradient = 0.451E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.045) rejected by structure 29
Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.047) rejected by structure 3
Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.038) rejected by structure 3
Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.049) rejected by structure 2
CONF 1 E = 105.39 ( 0.073) rejected by structure 1
Minimization converged; gradient = 0.367E-01 .LT. 0.500E-01
CONF 1 E = 118.49 ( 0.037) rejected by structure 5
Minimization converged; gradient = 0.390E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.039) rejected by structure 18
Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.042) rejected by structure 9
Minimization converged; gradient = 0.272E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.027) rejected by structure 26
Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.047) rejected by structure 1
Minimization converged; gradient = 0.329E-01 .LT. 0.500E-01
CONF 1 E = 149.70 ( 0.033) rejected by energy
CONF 1 E = 133.36 ( 0.530) rejected by structure 27
CONF 1 E = 108.42 ( 2.070) rejected by structure 39
Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.049) rejected by starting geometry
Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01
CONF 1 E = 137.39 ( 0.044) replaces structure 21
CONF 1 E = 116.03 ( 2.057) rejected by structure 17
CONF 1 E = 117.15 ( 0.100) rejected by structure 14
Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.043) rejected by starting geometry
Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.048) rejected by structure 17
CONF 1 E = 132.98 ( 1.023) is unique and stored as structure 50
CONF 1 E = 120.11 ( 2.701) replaces structure 44
Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01
CONF 1 E = 119.68 ( 0.041) rejected by structure 19
CONF 1 E = 133.11 ( 0.223) rejected by structure 32
Minimization converged; gradient = 0.296E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.030) rejected by structure 26
Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01
CONF 1 E = 133.32 ( 0.040) rejected by structure 27
Minimization converged; gradient = 0.433E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.043) rejected by structure 16
Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.044) rejected by structure 17
Minimization converged; gradient = 0.293E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.029) rejected by structure 17
Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.047) rejected by structure 29
Minimization converged; gradient = 0.333E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.033) rejected by structure 17
CONF 1 E = 132.56 ( 0.070) rejected by structure 35
CONF 1 E = 115.56 ( 0.143) rejected by structure 17
Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.041) rejected by structure 22
CONF 1 E = 115.99 ( 1.517) is unique and stored as structure 51
Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.047) rejected by structure 29
CONF 1 E = 105.52 ( 1.132) rejected by structure 1
Minimization converged; gradient = 0.499E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.050) rejected by starting geometry
Minimization converged; gradient = 0.444E-01 .LT. 0.500E-01
CONF 1 E = 123.58 ( 0.044) rejected by structure 29
Minimization converged; gradient = 0.335E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.034) rejected by structure 17
CONF 1 E = 115.61 ( 0.594) rejected by starting geometry
CONF 1 E = 97.30 ( 0.091) rejected by structure 10
Minimization converged; gradient = 0.451E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.045) rejected by structure 15
CONF 1 E = 132.71 ( 0.087) rejected by structure 28
Minimization converged; gradient = 0.321E-01 .LT. 0.500E-01
CONF 1 E = 136.44 ( 0.032) rejected by structure 9
CONF 1 E = 119.92 ( 1.474) rejected by structure 19
Minimization converged; gradient = 0.366E-01 .LT. 0.500E-01
CONF 1 E = 119.98 ( 0.037) rejected by structure 23
Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.045) rejected by starting geometry
Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01
CONF 1 E = 120.92 ( 0.041) rejected by structure 11
Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01
CONF 1 E = 119.53 ( 0.042) rejected by structure 6
CONF 1 E = 119.68 ( 0.330) rejected by structure 19
Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01
CONF 1 E = 137.36 ( 0.050) rejected by structure 18
Minimization converged; gradient = 0.358E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.036) rejected by structure 35
Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.049) rejected by structure 1
Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01
CONF 1 E = 138.11 ( 0.047) rejected by structure 15
CONF 1 E = 126.68 ( 0.128) rejected by structure 2
Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.040) rejected by structure 1
CONF 1 E = 168.25 ( 9.350) rejected by energy
Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.046) replaces structure 16
Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01
CONF 1 E = 112.83 ( 0.047) rejected by structure 26
Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.046) rejected by structure 1
Minimization converged; gradient = 0.294E-01 .LT. 0.500E-01
CONF 1 E = 117.15 ( 0.029) rejected by structure 14
Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.046) rejected by structure 22
Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.043) rejected by structure 1
Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.049) rejected by structure 31
CONF 1 E = 115.56 ( 0.673) rejected by structure 17
CONF 1 E = 97.30 ( 0.217) rejected by starting geometry
Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.038) rejected by starting geometry
Minimization converged; gradient = 0.344E-01 .LT. 0.500E-01
CONF 1 E = 106.35 ( 0.034) rejected by starting geometry
CONF 1 E = 106.37 ( 0.543) rejected by structure 3
Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01
CONF 1 E = 122.56 ( 0.043) rejected by structure 4
Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01
CONF 1 E = 126.68 ( 0.049) rejected by structure 2
Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01
CONF 1 E = 113.43 ( 0.045) rejected by structure 31
Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01
CONF 1 E = 105.39 ( 0.045) rejected by structure 1
CONF 1 E = 115.55 ( 0.071) rejected by structure 17
CONF 1 E = 106.41 ( 0.776) rejected by structure 3
Minimization converged; gradient = 0.451E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.045) rejected by structure 17
Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01
CONF 1 E = 125.99 ( 0.042) rejected by structure 16
Minimization converged; gradient = 0.315E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.032) rejected by structure 17
CONF 1 E = 119.53 ( 0.218) rejected by structure 6
Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.041) replaces structure 10
CONF 1 E = 117.19 ( 0.380) rejected by starting geometry
Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01
CONF 1 E = 117.22 ( 0.048) rejected by structure 22
Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01
CONF 1 E = 126.00 ( 0.045) rejected by structure 16
CONF 1 E = 105.43 ( 0.809) rejected by structure 1
Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01
CONF 1 E = 132.56 ( 0.034) rejected by structure 35
Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01
CONF 1 E = 115.55 ( 0.047) rejected by structure 17
CONF 1 E = 133.34 ( 0.760) rejected by structure 27
Minimization converged; gradient = 0.268E-01 .LT. 0.500E-01
CONF 1 E = 97.30 ( 0.027) rejected by structure 10
CONF 1 E = 123.59 ( 0.320) rejected by structure 29
CONF 1 E = 120.92 ( 0.186) rejected by starting geometry
CONF 1 E = 119.98 ( 0.103) rejected by structure 23
CONF 1 E = 126.70 ( 0.182) rejected by structure 2
Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01
CONF 1 E = 150.21 ( 0.038) rejected by energy
Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01
CONF 1 E = 132.71 ( 0.037) rejected by structure 28
51 conformations stored
BatchMin normal termination
Total number of structures processed = 1000
Conformation 1 ( 97.30 kJ/mol) was found 28 times
Conformation 2 ( 105.4 kJ/mol) was found 53 times
Conformation 3 ( 106.4 kJ/mol) was found 75 times
Conformation 4 ( 106.7 kJ/mol) was found 1 times
Conformation 5 ( 107.2 kJ/mol) was found 1 times
Conformation 6 ( 108.1 kJ/mol) was found 2 times
Conformation 7 ( 108.2 kJ/mol) was found 5 times
Conformation 8 ( 111.4 kJ/mol) was found 2 times
Conformation 9 ( 112.8 kJ/mol) was found 36 times
Conformation 10 ( 113.4 kJ/mol) was found 15 times
Conformation 11 ( 114.3 kJ/mol) was found 1 times
Conformation 12 ( 115.5 kJ/mol) was found 57 times
Conformation 13 ( 116.0 kJ/mol) was found 1 times
Conformation 14 ( 117.1 kJ/mol) was found 32 times
Conformation 15 ( 117.2 kJ/mol) was found 33 times
Conformation 16 ( 117.4 kJ/mol) was found 1 times
Conformation 17 ( 117.5 kJ/mol) was found 25 times
Conformation 18 ( 118.2 kJ/mol) was found 1 times
Conformation 19 ( 119.5 kJ/mol) was found 50 times
Conformation 20 ( 119.7 kJ/mol) was found 27 times
Conformation 21 ( 120.0 kJ/mol) was found 28 times
Conformation 22 ( 120.1 kJ/mol) was found 3 times
Conformation 23 ( 120.2 kJ/mol) was found 18 times
Conformation 24 ( 120.7 kJ/mol) was found 1 times
Conformation 25 ( 120.9 kJ/mol) was found 47 times
Conformation 26 ( 121.7 kJ/mol) was found 1 times
Conformation 27 ( 122.6 kJ/mol) was found 15 times
Conformation 28 ( 123.6 kJ/mol) was found 37 times
Conformation 29 ( 123.9 kJ/mol) was found 2 times
Conformation 30 ( 124.3 kJ/mol) was found 1 times
Conformation 31 ( 126.0 kJ/mol) was found 24 times
Conformation 32 ( 126.5 kJ/mol) was found 2 times
Conformation 33 ( 126.7 kJ/mol) was found 20 times
Conformation 34 ( 126.9 kJ/mol) was found 2 times
Conformation 35 ( 127.2 kJ/mol) was found 1 times
Conformation 36 ( 129.6 kJ/mol) was found 2 times
Conformation 37 ( 132.6 kJ/mol) was found 12 times
Conformation 38 ( 132.7 kJ/mol) was found 21 times
Conformation 39 ( 133.0 kJ/mol) was found 1 times
Conformation 40 ( 133.1 kJ/mol) was found 7 times
Conformation 41 ( 133.1 kJ/mol) was found 1 times
Conformation 42 ( 133.3 kJ/mol) was found 22 times
Conformation 43 ( 133.9 kJ/mol) was found 14 times
Conformation 44 ( 134.9 kJ/mol) was found 15 times
Conformation 45 ( 136.4 kJ/mol) was found 31 times
Conformation 46 ( 137.4 kJ/mol) was found 16 times
Conformation 47 ( 137.4 kJ/mol) was found 19 times
Conformation 48 ( 138.1 kJ/mol) was found 17 times
Conformation 49 ( 140.2 kJ/mol) was found 1 times
Conformation 50 ( 140.5 kJ/mol) was found 6 times
Conformation 51 ( 144.4 kJ/mol) was found 19 times