BatchMin V4.0 5K750 Starting Time 29-May-94 13:46:12 Input filename: /tmp_mnt/usr/people/rpm1000/transtbutyl_mm2_vacuo_mc.dat Output filename: /tmp_mnt/usr/people/rpm1000/transtbutyl_mm2_vacuo_mc.out Force field: /usr/local/mmod4.0/run/mmdat/mm2.fld Resetting electrostatic equation to 1 Read 42 atoms. Structure name, if any, appears on next line: Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 66.72 ( 0.048) is unique and stored as structure 1 CONF 1 E = 47.00 ( 0.288) is unique and stored as structure 2 Minimization converged; gradient = 0.397E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.040) rejected by starting geometry Minimization converged; gradient = 0.263E-01 .LT. 0.500E-01 CONF 1 E = 69.17 ( 0.026) is unique and stored as structure 3 CONF 1 E = 71.23 ( 1.909) is unique and stored as structure 4 Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 69.17 ( 0.049) is unique and stored as structure 5 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 75.83 ( 0.048) is unique and stored as structure 6 CONF 1 E = 64.59 ( 0.552) is unique and stored as structure 7 CONF 1 E = 83.57 ( 0.203) is unique and stored as structure 8 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 64.00 ( 0.037) is unique and stored as structure 9 CONF 1 E = 64.06 ( 0.334) is unique and stored as structure 10 CONF 1 E = 61.11 ( 0.065) is unique and stored as structure 11 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.047) rejected by starting geometry CONF 1 E = 69.40 ( 0.224) is unique and stored as structure 12 CONF 1 E = 65.54 ( 4.724) is unique and stored as structure 13 CONF 1 E = 297.62 ( 5.890) rejected by distorted sp3 atom CONF 1 E = 64.00 ( 0.183) rejected by structure 9 CONF 1 E = 58.09 ( 0.094) is unique and stored as structure 14 Minimization converged; gradient = 0.396E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.040) is unique and stored as structure 15 CONF 1 E = 58.10 ( 0.127) rejected by structure 14 CONF 1 E = 58.09 ( 0.308) replaces structure 14 CONF 1 E = 74.75 ( 0.228) is unique and stored as structure 16 CONF 1 E = 72.27 ( 0.609) is unique and stored as structure 17 Minimization converged; gradient = 0.471E-01 .LT. 0.500E-01 CONF 1 E = 82.94 ( 0.047) is unique and stored as structure 18 Minimization converged; gradient = 0.476E-01 .LT. 0.500E-01 CONF 1 E = 70.13 ( 0.048) is unique and stored as structure 19 CONF 1 E = 70.15 ( 0.408) rejected by starting geometry Minimization converged; gradient = 0.456E-01 .LT. 0.500E-01 CONF 1 E = 64.00 ( 0.046) rejected by starting geometry CONF 1 E = 80.91 ( 1.934) is unique and stored as structure 20 Minimization converged; gradient = 0.328E-01 .LT. 0.500E-01 CONF 1 E = 84.34 ( 0.033) is unique and stored as structure 21 CONF 1 E = 64.00 ( 0.070) replaces structure 10 CONF 1 E = 49.29 ( 3.581) is unique and stored as structure 22 Minimization converged; gradient = 0.494E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.049) is unique and stored as structure 23 CONF 1 E = 84.45 ( 0.212) is unique and stored as structure 24 Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.038) is unique and stored as structure 25 Minimization converged; gradient = 0.317E-01 .LT. 0.500E-01 CONF 1 E = 78.51 ( 0.032) is unique and stored as structure 26 CONF 1 E = 60.42 ( 0.131) is unique and stored as structure 27 CONF 1 E = 60.46 ( 0.181) is unique and stored as structure 28 CONF 1 E = 60.48 ( 1.052) rejected by structure 27 CONF 1 E = 70.20 ( 0.129) is unique and stored as structure 29 CONF 1 E = 70.28 ( 0.631) is unique and stored as structure 30 CONF 1 E = 83.40 ( 0.307) is unique and stored as structure 31 Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01 CONF 1 E = 83.37 ( 0.042) is unique and stored as structure 32 CONF 1 E = 83.52 ( 0.512) rejected by starting geometry CONF 1 E = 46.81 ( 3.566) is unique and stored as structure 33 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 67.13 ( 0.047) is unique and stored as structure 34 CONF 1 E = 86.39 ( 1.205) is unique and stored as structure 35 CONF 1 E = 73.24 ( 0.232) is unique and stored as structure 36 CONF 1 E = 45.95 ( 0.213) rejected by structure 23 CONF 1 E = 46.81 ( 2.742) rejected by starting geometry Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 60.41 ( 0.047) rejected by starting geometry CONF 1 E = 77.43 ( 0.189) is unique and stored as structure 37 CONF 1 E = 72.01 ( 0.125) is unique and stored as structure 38 CONF 1 E = 70.50 ( 0.074) is unique and stored as structure 39 CONF 1 E = 70.51 ( 0.137) is unique and stored as structure 40 Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01 CONF 1 E = 70.20 ( 0.046) is unique and stored as structure 41 CONF 1 E = 85.18 ( 0.096) is unique and stored as structure 42 Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01 CONF 1 E = 85.18 ( 0.040) rejected by starting geometry CONF 1 E = 64.00 ( 0.095) is unique and stored as structure 43 Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.047) is unique and stored as structure 44 CONF 1 E = 61.16 ( 0.567) rejected by structure 11 CONF 1 E = 78.63 ( 0.473) is unique and stored as structure 45 CONF 1 E = 66.75 ( 0.200) is unique and stored as structure 46 CONF 1 E = 64.21 ( 0.453) is unique and stored as structure 47 CONF 1 E = 73.94 ( 1.304) is unique and stored as structure 48 CONF 1 E = 78.51 ( 0.135) is unique and stored as structure 49 Minimization converged; gradient = 0.361E-01 .LT. 0.500E-01 CONF 1 E = 84.35 ( 0.036) rejected by structure 21 CONF 1 E = 70.51 ( 0.071) rejected by structure 40 CONF 1 E = 63.46 ( 0.090) is unique and stored as structure 50 CONF 1 E = 64.09 ( 0.206) rejected by starting geometry WARNING: Energy increase at iteration 20 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 64.00 ( 0.048) rejected by structure 43 CONF 1 E = 60.41 ( 0.082) is unique and stored as structure 51 CONF 1 E = 78.50 ( 0.073) replaces structure 45 Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01 CONF 1 E = 58.09 ( 0.046) replaces structure 14 CONF 1 E = 53.92 ( 1.401) is unique and stored as structure 52 CONF 1 E = 60.45 ( 0.341) rejected by structure 51 CONF 1 E = 78.62 ( 0.607) rejected by structure 49 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.041) rejected by structure 11 CONF 1 E = 83.38 ( 0.092) rejected by structure 32 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.044) is unique and stored as structure 53 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.048) rejected by starting geometry CONF 1 E = 70.22 ( 0.235) rejected by structure 41 Minimization converged; gradient = 0.376E-01 .LT. 0.500E-01 CONF 1 E = 89.90 ( 0.038) is unique and stored as structure 54 CONF 1 E = 89.94 ( 0.313) rejected by starting geometry CONF 1 E = 45.98 ( 0.787) replaces structure 33 CONF 1 E = 52.04 ( 1.895) is unique and stored as structure 55 CONF 1 E = 51.47 ( 3.328) is unique and stored as structure 56 CONF 1 E = 48.18 ( 1.760) is unique and stored as structure 57 Minimization converged; gradient = 0.420E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.042) replaces structure 33 CONF 1 E = 58.34 ( 1.759) is unique and stored as structure 58 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 77.41 ( 0.047) is unique and stored as structure 59 CONF 1 E = 80.48 ( 4.347) is unique and stored as structure 60 CONF 1 E = 46.21 ( 1.141) is unique and stored as structure 61 Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.046) rejected by starting geometry Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.049) replaces structure 2 CONF 1 E = 54.56 ( 0.767) is unique and stored as structure 62 Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.042) is unique and stored as structure 63 CONF 1 E = 69.91 ( 0.056) is unique and stored as structure 64 Minimization converged; gradient = 0.358E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.036) is unique and stored as structure 65 Minimization converged; gradient = 0.374E-01 .LT. 0.500E-01 CONF 1 E = 69.92 ( 0.037) rejected by structure 64 CONF 1 E = 52.41 ( 1.552) is unique and stored as structure 66 Minimization converged; gradient = 0.327E-01 .LT. 0.500E-01 CONF 1 E = 73.23 ( 0.033) is unique and stored as structure 67 CONF 1 E = 89.91 ( 0.075) rejected by structure 54 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 73.23 ( 0.047) is unique and stored as structure 68 CONF 1 E = 64.06 ( 0.126) is unique and stored as structure 69 CONF 1 E = 37.36 ( 2.783) is unique and stored as structure 70 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.048) is unique and stored as structure 71 CONF 1 E = 53.49 ( 1.698) is unique and stored as structure 72 CONF 1 E = 38.31 ( 2.622) is unique and stored as structure 73 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.044) rejected by structure 65 CONF 1 E = 80.18 ( 0.082) is unique and stored as structure 74 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 73.39 ( 0.047) is unique and stored as structure 75 Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01 CONF 1 E = 64.00 ( 0.049) rejected by structure 10 CONF 1 E = 35.33 ( 0.239) rejected by structure 71 CONF 1 E = 35.32 ( 0.100) rejected by structure 71 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = 70.50 ( 0.047) is unique and stored as structure 76 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 72.56 ( 0.044) replaces structure 75 Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.038) is unique and stored as structure 77 CONF 1 E = 38.03 ( 2.069) is unique and stored as structure 78 CONF 1 E = 35.32 ( 0.079) is unique and stored as structure 79 Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.043) rejected by starting geometry CONF 1 E = 59.16 ( 2.224) rejected by structure 58 CONF 1 E = 37.39 ( 3.306) rejected by starting geometry Minimization converged; gradient = 0.337E-01 .LT. 0.500E-01 CONF 1 E = 69.91 ( 0.034) is unique and stored as structure 80 CONF 1 E = 83.99 ( 0.785) is unique and stored as structure 81 CONF 1 E = 83.63 ( 0.559) is unique and stored as structure 82 CONF 1 E = 72.28 ( 0.635) is unique and stored as structure 83 CONF 1 E = 51.99 ( 1.259) is unique and stored as structure 84 CONF 1 E = 61.10 ( 0.473) is unique and stored as structure 85 CONF 1 E = 35.33 ( 0.260) rejected by structure 79 CONF 1 E = 79.11 ( 0.093) is unique and stored as structure 86 CONF 1 E = 79.10 ( 0.137) is unique and stored as structure 87 Minimization converged; gradient = 0.382E-01 .LT. 0.500E-01 CONF 1 E = 79.10 ( 0.038) rejected by starting geometry CONF 1 E = 63.46 ( 0.168) replaces structure 69 CONF 1 E = 45.95 ( 0.126) rejected by structure 33 Minimization converged; gradient = 0.407E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.041) rejected by starting geometry Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.039) rejected by structure 63 Minimization converged; gradient = 0.496E-01 .LT. 0.500E-01 CONF 1 E = 72.56 ( 0.050) is unique and stored as structure 88 Minimization converged; gradient = 0.370E-01 .LT. 0.500E-01 CONF 1 E = 64.06 ( 0.037) rejected by structure 69 CONF 1 E = 61.09 ( 0.061) replaces structure 85 Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.042) is unique and stored as structure 89 Minimization converged; gradient = 0.327E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.033) rejected by structure 63 CONF 1 E = 61.09 ( 0.082) rejected by starting geometry CONF 1 E = 83.38 ( 0.314) replaces structure 31 CONF 1 E = 54.97 ( 2.635) is unique and stored as structure 90 CONF 1 E = 70.50 ( 0.080) replaces structure 40 CONF 1 E = 51.66 ( 0.944) is unique and stored as structure 91 CONF 1 E = 70.50 ( 0.077) replaces structure 76 CONF 1 E = 70.84 ( 0.100) is unique and stored as structure 92 Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.049) rejected by starting geometry CONF 1 E = 51.52 ( 0.090) replaces structure 91 CONF 1 E = 70.85 ( 0.152) rejected by starting geometry Minimization converged; gradient = 0.426E-01 .LT. 0.500E-01 CONF 1 E = 78.51 ( 0.043) is unique and stored as structure 93 CONF 1 E = 61.15 ( 0.564) rejected by structure 89 Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.036) replaces structure 2 CONF 1 E = 56.62 ( 2.258) is unique and stored as structure 94 CONF 1 E = 76.32 ( 0.912) rejected by structure 6 CONF 1 E = 70.23 ( 0.324) replaces structure 30 CONF 1 E = 82.94 ( 0.197) is unique and stored as structure 95 CONF 1 E = 52.52 ( 1.970) rejected by structure 84 CONF 1 E = 64.00 ( 0.095) rejected by structure 43 CONF 1 E = 52.17 ( 1.579) is unique and stored as structure 96 CONF 1 E = 51.53 ( 0.223) is unique and stored as structure 97 Minimization converged; gradient = 0.256E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.026) replaces structure 91 CONF 1 E = 70.51 ( 0.081) rejected by structure 39 CONF 1 E = 84.35 ( 0.142) is unique and stored as structure 98 CONF 1 E = 84.35 ( 0.131) rejected by structure 21 CONF 1 E = 73.66 ( 1.373) replaces structure 48 CONF 1 E = 46.23 ( 0.955) rejected by structure 33 CONF 1 E = 73.23 ( 0.111) rejected by starting geometry Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.037) replaces structure 61 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = 63.46 ( 0.044) is unique and stored as structure 99 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 70.13 ( 0.048) is unique and stored as structure 100 CONF 1 E = 70.16 ( 0.435) rejected by structure 19 Minimization converged; gradient = 0.428E-01 .LT. 0.500E-01 CONF 1 E = 63.46 ( 0.043) replaces structure 69 Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01 CONF 1 E = 80.18 ( 0.045) is unique and stored as structure 101 CONF 1 E = 78.51 ( 0.125) replaces structure 49 CONF 1 E = 79.65 ( 1.294) is unique and stored as structure 102 CONF 1 E = 61.33 ( 0.202) is unique and stored as structure 103 Minimization converged; gradient = 0.354E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.035) rejected by structure 2 CONF 1 E = 47.05 ( 0.630) rejected by structure 15 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 72.56 ( 0.048) rejected by structure 88 CONF 1 E = 72.10 ( 0.169) is unique and stored as structure 104 CONF 1 E = 72.05 ( 0.244) rejected by starting geometry CONF 1 E = 79.10 ( 0.294) is unique and stored as structure 105 CONF 1 E = 91.32 ( 1.277) rejected by energy CONF 1 E = 89.71 ( 0.652) rejected by energy CONF 1 E = 61.11 ( 0.229) rejected by structure 44 CONF 1 E = 66.75 ( 0.226) rejected by structure 46 CONF 1 E = 64.01 ( 0.224) rejected by structure 10 CONF 1 E = 64.43 ( 0.246) is unique and stored as structure 106 Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01 CONF 1 E = 64.00 ( 0.040) rejected by structure 9 CONF 1 E = 79.14 ( 0.558) replaces structure 60 Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01 CONF 1 E = 79.10 ( 0.047) rejected by starting geometry CONF 1 E = 72.12 ( 0.463) replaces structure 17 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 71.79 ( 0.047) is unique and stored as structure 107 CONF 1 E = 79.33 ( 0.759) rejected by structure 60 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 73.39 ( 0.048) rejected by structure 75 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 83.37 ( 0.045) is unique and stored as structure 108 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 78.50 ( 0.049) replaces structure 49 CONF 1 E = 84.34 ( 0.078) rejected by structure 21 CONF 1 E = 72.56 ( 0.140) is unique and stored as structure 109 CONF 1 E = 70.13 ( 0.089) rejected by structure 100 CONF 1 E = 54.65 ( 2.202) rejected by structure 77 CONF 1 E = 53.33 ( 1.752) is unique and stored as structure 110 CONF 1 E = 49.12 ( 2.123) rejected by structure 57 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 73.23 ( 0.046) replaces structure 68 CONF 1 E = 79.22 ( 1.047) rejected by structure 60 CONF 1 E = 84.44 ( 0.073) is unique and stored as structure 111 Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.038) replaces structure 25 CONF 1 E = 70.65 ( 0.665) rejected by structure 39 CONF 1 E = 54.55 ( 0.738) is unique and stored as structure 112 CONF 1 E = 53.51 ( 1.976) is unique and stored as structure 113 CONF 1 E = 70.22 ( 0.279) rejected by structure 29 Minimization converged; gradient = 0.389E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.039) replaces structure 61 CONF 1 E = 84.36 ( 0.128) rejected by structure 21 CONF 1 E = 77.88 ( 1.014) is unique and stored as structure 114 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 77.41 ( 0.037) rejected by structure 59 CONF 1 E = 72.01 ( 0.109) replaces structure 38 Minimization converged; gradient = 0.479E-01 .LT. 0.500E-01 CONF 1 E = 72.01 ( 0.048) replaces structure 38 CONF 1 E = 78.51 ( 0.098) rejected by structure 49 CONF 1 E = 83.92 ( 0.851) is unique and stored as structure 115 CONF 1 E = 82.75 ( 4.130) is unique and stored as structure 116 CONF 1 E = 60.45 ( 0.358) replaces structure 28 CONF 1 E = 51.03 ( 3.711) is unique and stored as structure 117 CONF 1 E = 70.98 ( 0.736) rejected by structure 53 CONF 1 E = 269.74 ( 0.119) rejected by distorted sp3 atom Minimization converged; gradient = 0.297E-01 .LT. 0.500E-01 CONF 1 E = 85.18 ( 0.030) replaces structure 42 CONF 1 E = 83.63 ( 0.428) rejected by structure 82 CONF 1 E = 80.96 ( 2.517) is unique and stored as structure 118 Minimization converged; gradient = 0.449E-01 .LT. 0.500E-01 CONF 1 E = 89.90 ( 0.045) rejected by energy Minimization converged; gradient = 0.391E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.039) rejected by structure 65 Minimization converged; gradient = 0.401E-01 .LT. 0.500E-01 CONF 1 E = 78.51 ( 0.040) rejected by structure 49 Minimization converged; gradient = 0.313E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.031) rejected by starting geometry CONF 1 E = 64.00 ( 0.051) rejected by structure 10 CONF 1 E = 45.96 ( 0.331) rejected by structure 23 CONF 1 E = 78.51 ( 0.115) rejected by structure 45 CONF 1 E = 69.93 ( 0.511) rejected by structure 80 Minimization converged; gradient = 0.341E-01 .LT. 0.500E-01 CONF 1 E = 69.91 ( 0.034) is unique and stored as structure 119 CONF 1 E = 53.61 ( 0.916) is unique and stored as structure 120 CONF 1 E = 45.94 ( 0.202) rejected by structure 33 Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01 CONF 1 E = 89.91 ( 0.046) rejected by energy Minimization converged; gradient = 0.366E-01 .LT. 0.500E-01 CONF 1 E = 69.91 ( 0.037) rejected by starting geometry Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01 CONF 1 E = 78.51 ( 0.041) rejected by structure 45 Minimization converged; gradient = 0.285E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.029) rejected by structure 85 CONF 1 E = 61.28 ( 0.988) rejected by structure 85 CONF 1 E = 70.20 ( 0.223) rejected by structure 29 CONF 1 E = 70.25 ( 0.647) rejected by structure 29 Minimization converged; gradient = 0.498E-01 .LT. 0.500E-01 CONF 1 E = 73.23 ( 0.050) replaces structure 36 CONF 1 E = 65.46 ( 4.245) is unique and stored as structure 121 CONF 1 E = 50.23 ( 1.747) is unique and stored as structure 122 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.050) is unique and stored as structure 123 Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 46.97 ( 0.043) replaces structure 2 Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01 CONF 1 E = 64.00 ( 0.038) rejected by structure 9 CONF 1 E = 58.10 ( 0.315) is unique and stored as structure 124 CONF 1 E = 66.78 ( 0.452) is unique and stored as structure 125 CONF 1 E = 61.54 ( 1.050) is unique and stored as structure 126 CONF 1 E = 67.42 ( 3.112) is unique and stored as structure 127 CONF 1 E = 45.94 ( 0.293) rejected by structure 23 CONF 1 E = 84.35 ( 0.089) rejected by structure 21 CONF 1 E = 78.51 ( 0.196) rejected by structure 49 Minimization converged; gradient = 0.394E-01 .LT. 0.500E-01 CONF 1 E = 58.09 ( 0.039) rejected by structure 14 CONF 1 E = 71.06 ( 3.045) is unique and stored as structure 128 CONF 1 E = 66.73 ( 0.084) replaces structure 125 CONF 1 E = 78.51 ( 0.056) rejected by structure 45 CONF 1 E = 69.17 ( 0.056) replaces structure 5 Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = 61.31 ( 0.042) is unique and stored as structure 129 CONF 1 E = 46.05 ( 0.756) rejected by structure 33 CONF 1 E = 66.74 ( 0.060) replaces structure 46 CONF 1 E = 61.36 ( 0.268) rejected by structure 103 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.045) rejected by structure 23 CONF 1 E = 50.82 ( 2.265) replaces structure 117 CONF 1 E = 61.31 ( 0.067) replaces structure 103 CONF 1 E = 70.21 ( 0.159) rejected by structure 29 Minimization converged; gradient = 0.447E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.045) replaces structure 23 CONF 1 E = 51.52 ( 0.090) rejected by starting geometry Minimization converged; gradient = 0.284E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.028) replaces structure 53 Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = 51.52 ( 0.046) rejected by structure 91 CONF 1 E = 54.19 ( 0.062) replaces structure 62 CONF 1 E = 84.35 ( 0.062) is unique and stored as structure 130 Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01 CONF 1 E = 78.51 ( 0.039) rejected by structure 45 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.049) replaces structure 11 CONF 1 E = 70.20 ( 0.052) replaces structure 30 CONF 1 E = 53.94 ( 0.963) is unique and stored as structure 131 CONF 1 E = 79.76 ( 2.401) is unique and stored as structure 132 CONF 1 E = 78.51 ( 0.097) is unique and stored as structure 133 Minimization converged; gradient = 0.304E-01 .LT. 0.500E-01 CONF 1 E = 85.18 ( 0.030) is unique and stored as structure 134 CONF 1 E = 78.53 ( 0.232) rejected by structure 26 CONF 1 E = 75.83 ( 0.053) is unique and stored as structure 135 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 80.18 ( 0.048) is unique and stored as structure 136 Minimization converged; gradient = 0.332E-01 .LT. 0.500E-01 CONF 1 E = 64.06 ( 0.033) rejected by structure 50 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 80.18 ( 0.038) rejected by structure 101 Minimization converged; gradient = 0.303E-01 .LT. 0.500E-01 CONF 1 E = 84.34 ( 0.030) replaces structure 130 CONF 1 E = 61.31 ( 2.249) is unique and stored as structure 137 CONF 1 E = 76.91 ( 1.200) rejected by structure 135 CONF 1 E = 60.45 ( 0.391) rejected by structure 28 CONF 1 E = 76.10 ( 0.081) rejected by structure 6 Minimization converged; gradient = 0.306E-01 .LT. 0.500E-01 CONF 1 E = 85.18 ( 0.031) rejected by starting geometry CONF 1 E = 78.51 ( 0.123) rejected by structure 45 CONF 1 E = 45.94 ( 0.213) rejected by structure 61 Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = 70.21 ( 0.041) rejected by structure 41 CONF 1 E = 61.34 ( 0.776) rejected by structure 129 CONF 1 E = 65.23 ( 1.064) is unique and stored as structure 138 Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.049) rejected by structure 53 CONF 1 E = 78.51 ( 0.070) rejected by structure 49 CONF 1 E = 64.41 ( 0.742) is unique and stored as structure 139 CONF 1 E = 61.55 ( 0.690) is unique and stored as structure 140 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.047) rejected by structure 44 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = 58.09 ( 0.043) is unique and stored as structure 141 CONF 1 E = 61.11 ( 0.104) rejected by structure 44 CONF 1 E = 61.33 ( 0.152) replaces structure 140 CONF 1 E = 64.56 ( 0.197) is unique and stored as structure 142 CONF 1 E = 63.46 ( 0.167) rejected by structure 50 CONF 1 E = 50.97 ( 1.530) is unique and stored as structure 143 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.038) replaces structure 23 CONF 1 E = 80.20 ( 5.712) is unique and stored as structure 144 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.041) replaces structure 24 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 70.21 ( 0.048) rejected by structure 30 CONF 1 E = 70.24 ( 0.239) rejected by structure 29 CONF 1 E = 69.91 ( 0.052) rejected by structure 119 Minimization converged; gradient = 0.461E-01 .LT. 0.500E-01 CONF 1 E = 72.56 ( 0.046) replaces structure 109 Minimization converged; gradient = 0.342E-01 .LT. 0.500E-01 CONF 1 E = 67.13 ( 0.034) is unique and stored as structure 145 CONF 1 E = 45.94 ( 0.064) replaces structure 33 CONF 1 E = 35.45 ( 0.620) is unique and stored as structure 146 Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01 CONF 1 E = 69.91 ( 0.039) rejected by structure 64 CONF 1 E = 315.72 ( 7.989) rejected by distorted sp3 atom CONF 1 E = 84.34 ( 0.069) replaces structure 130 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 79.10 ( 0.047) replaces structure 86 Minimization converged; gradient = 0.345E-01 .LT. 0.500E-01 CONF 1 E = 76.87 ( 0.034) is unique and stored as structure 147 CONF 1 E = 72.56 ( 0.118) rejected by structure 88 CONF 1 E = 72.11 ( 0.748) rejected by structure 38 CONF 1 E = 47.01 ( 0.408) rejected by structure 15 CONF 1 E = 64.95 ( 1.738) is unique and stored as structure 148 Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = 64.00 ( 0.042) replaces structure 43 CONF 1 E = 64.00 ( 0.074) rejected by structure 9 CONF 1 E = 61.42 ( 0.793) rejected by structure 140 CONF 1 E = 70.33 ( 0.758) rejected by structure 29 CONF 1 E = 60.41 ( 0.076) rejected by starting geometry CONF 1 E = 58.09 ( 0.063) replaces structure 124 Minimization converged; gradient = 0.364E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.036) replaces structure 15 CONF 1 E = 35.34 ( 0.344) replaces structure 146 CONF 1 E = 35.45 ( 1.276) rejected by structure 79 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 63.46 ( 0.045) rejected by structure 69 CONF 1 E = 61.21 ( 0.475) rejected by starting geometry CONF 1 E = 77.41 ( 0.082) is unique and stored as structure 149 CONF 1 E = 72.26 ( 1.354) is unique and stored as structure 150 CONF 1 E = 58.09 ( 0.121) rejected by structure 124 CONF 1 E = 58.09 ( 0.118) rejected by structure 141 CONF 1 E = 54.19 ( 0.082) rejected by structure 77 CONF 1 E = 69.18 ( 0.175) rejected by structure 3 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 66.73 ( 0.048) rejected by structure 125 CONF 1 E = 60.42 ( 0.182) replaces structure 28 Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01 CONF 1 E = 60.41 ( 0.041) replaces structure 27 CONF 1 E = 78.51 ( 0.245) rejected by structure 133 CONF 1 E = 69.37 ( 0.075) replaces structure 12 CONF 1 E = 64.35 ( 0.482) rejected by structure 47 CONF 1 E = 63.46 ( 0.089) rejected by starting geometry Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 78.51 ( 0.041) rejected by structure 45 CONF 1 E = 84.35 ( 0.157) rejected by structure 21 Minimization converged; gradient = 0.344E-01 .LT. 0.500E-01 CONF 1 E = 64.00 ( 0.034) rejected by starting geometry CONF 1 E = 64.06 ( 0.133) rejected by structure 69 CONF 1 E = 64.59 ( 0.516) rejected by structure 7 CONF 1 E = 70.17 ( 0.277) rejected by structure 100 CONF 1 E = 85.42 ( 2.442) rejected by energy CONF 1 E = 75.91 ( 0.754) is unique and stored as structure 151 Minimization converged; gradient = 0.419E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.042) replaces structure 62 Minimization converged; gradient = 0.461E-01 .LT. 0.500E-01 CONF 1 E = 70.13 ( 0.046) replaces structure 19 CONF 1 E = 74.91 ( 4.629) is unique and stored as structure 152 CONF 1 E = 70.51 ( 0.182) rejected by structure 76 CONF 1 E = 66.72 ( 0.061) rejected by structure 1 CONF 1 E = 64.29 ( 1.571) rejected by structure 43 CONF 1 E = 61.13 ( 0.255) rejected by structure 44 CONF 1 E = 72.47 ( 1.160) is unique and stored as structure 153 CONF 1 E = 61.11 ( 0.056) rejected by structure 44 CONF 1 E = 58.12 ( 0.781) rejected by structure 14 CONF 1 E = 66.74 ( 0.153) rejected by structure 46 CONF 1 E = 61.32 ( 0.156) replaces structure 140 CONF 1 E = 46.99 ( 0.212) rejected by structure 123 Minimization converged; gradient = 0.391E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.039) replaces structure 33 CONF 1 E = 78.54 ( 0.442) rejected by structure 49 Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = 46.97 ( 0.041) replaces structure 15 CONF 1 E = 61.58 ( 1.787) is unique and stored as structure 154 CONF 1 E = 78.51 ( 0.060) rejected by structure 45 Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.040) rejected by structure 2 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 63.46 ( 0.047) replaces structure 69 CONF 1 E = 48.25 ( 1.775) is unique and stored as structure 155 CONF 1 E = 49.27 ( 1.719) replaces structure 22 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.046) rejected by structure 23 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.045) rejected by structure 23 CONF 1 E = 37.89 ( 2.159) rejected by structure 70 CONF 1 E = 78.51 ( 0.060) rejected by structure 133 Minimization converged; gradient = 0.327E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.033) rejected by structure 77 Minimization converged; gradient = 0.459E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.046) rejected by structure 85 Minimization converged; gradient = 0.327E-01 .LT. 0.500E-01 CONF 1 E = 67.13 ( 0.033) replaces structure 145 CONF 1 E = 70.14 ( 0.119) is unique and stored as structure 156 CONF 1 E = 69.72 ( 1.405) is unique and stored as structure 157 Minimization converged; gradient = 0.268E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.027) rejected by structure 15 CONF 1 E = 58.09 ( 0.073) replaces structure 141 CONF 1 E = 51.53 ( 0.171) is unique and stored as structure 158 CONF 1 E = 51.51 ( 0.053) replaces structure 97 Minimization converged; gradient = 0.487E-01 .LT. 0.500E-01 CONF 1 E = 51.52 ( 0.049) rejected by starting geometry CONF 1 E = 54.21 ( 0.264) rejected by structure 62 CONF 1 E = 80.08 ( 1.474) is unique and stored as structure 159 CONF 1 E = 237.09 ( 0.468) rejected by distorted sp3 atom Minimization converged; gradient = 0.364E-01 .LT. 0.500E-01 CONF 1 E = 70.50 ( 0.036) replaces structure 39 CONF 1 E = 64.07 ( 0.262) replaces structure 47 CONF 1 E = 45.94 ( 0.070) replaces structure 33 CONF 1 E = 70.21 ( 0.111) rejected by structure 41 Minimization converged; gradient = 0.448E-01 .LT. 0.500E-01 CONF 1 E = 89.90 ( 0.045) rejected by energy CONF 1 E = 73.17 ( 0.235) is unique and stored as structure 160 Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 80.18 ( 0.045) replaces structure 74 CONF 1 E = 64.06 ( 0.161) replaces structure 47 CONF 1 E = 75.49 ( 1.063) is unique and stored as structure 161 CONF 1 E = 79.14 ( 0.532) rejected by structure 86 CONF 1 E = 70.50 ( 0.050) rejected by structure 76 CONF 1 E = 69.17 ( 0.157) is unique and stored as structure 162 CONF 1 E = 67.59 ( 2.259) is unique and stored as structure 163 Minimization converged; gradient = 0.425E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.042) rejected by structure 2 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 66.73 ( 0.037) rejected by structure 1 Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.043) rejected by structure 123 CONF 1 E = 69.19 ( 4.432) is unique and stored as structure 164 CONF 1 E = 47.15 ( 0.987) rejected by structure 123 CONF 1 E = 72.26 ( 1.582) rejected by structure 4 Minimization converged; gradient = 0.475E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.047) rejected by structure 15 CONF 1 E = 80.55 ( 0.498) is unique and stored as structure 165 CONF 1 E = 61.11 ( 0.422) rejected by structure 89 CONF 1 E = 45.94 ( 0.062) rejected by structure 33 CONF 1 E = 64.77 ( 1.103) is unique and stored as structure 166 CONF 1 E = 84.38 ( 0.403) rejected by structure 98 Minimization converged; gradient = 0.430E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.043) rejected by structure 65 CONF 1 E = 64.00 ( 0.097) rejected by structure 9 Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01 CONF 1 E = 69.37 ( 0.047) rejected by structure 12 Minimization converged; gradient = 0.392E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.039) rejected by structure 123 CONF 1 E = 70.13 ( 0.073) rejected by structure 19 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 69.37 ( 0.048) is unique and stored as structure 167 CONF 1 E = 51.52 ( 0.131) rejected by structure 91 CONF 1 E = 82.96 ( 0.259) is unique and stored as structure 168 CONF 1 E = 64.59 ( 5.413) is unique and stored as structure 169 CONF 1 E = 80.40 ( 1.438) rejected by structure 74 CONF 1 E = 66.80 ( 0.400) rejected by structure 46 CONF 1 E = 77.05 ( 0.602) is unique and stored as structure 170 CONF 1 E = 58.09 ( 0.068) rejected by structure 14 WARNING: Energy increase at iteration 20 CONF 1 E = 70.14 ( 0.063) rejected by structure 19 CONF 1 E = 72.80 ( 0.077) rejected by structure 75 CONF 1 E = 66.77 ( 0.232) rejected by structure 125 CONF 1 E = 64.01 ( 0.263) rejected by structure 9 CONF 1 E = 52.05 ( 2.971) is unique and stored as structure 171 CONF 1 E = 69.65 ( 2.290) is unique and stored as structure 172 Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = 69.17 ( 0.041) replaces structure 5 CONF 1 E = 69.17 ( 0.069) replaces structure 5 CONF 1 E = 69.17 ( 0.053) rejected by structure 162 CONF 1 E = 47.08 ( 2.373) is unique and stored as structure 173 Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 70.21 ( 0.045) rejected by structure 29 CONF 1 E = 67.09 ( 2.273) rejected by structure 46 CONF 1 E = 54.22 ( 0.469) rejected by structure 65 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = 66.73 ( 0.046) replaces structure 46 CONF 1 E = 90.16 ( 0.873) rejected by energy CONF 1 E = 58.09 ( 0.197) rejected by structure 141 CONF 1 E = 72.28 ( 1.101) rejected by structure 17 CONF 1 E = 69.36 ( 0.905) rejected by structure 5 CONF 1 E = 73.21 ( 0.296) is unique and stored as structure 174 CONF 1 E = 51.55 ( 0.396) rejected by structure 158 CONF 1 E = 64.08 ( 0.339) rejected by structure 50 CONF 1 E = 48.63 ( 1.425) rejected by structure 57 CONF 1 E = 72.56 ( 0.066) rejected by structure 88 Minimization converged; gradient = 0.490E-01 .LT. 0.500E-01 CONF 1 E = 67.13 ( 0.049) is unique and stored as structure 175 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 76.86 ( 0.046) replaces structure 147 CONF 1 E = 60.00 ( 2.057) is unique and stored as structure 176 Minimization converged; gradient = 0.381E-01 .LT. 0.500E-01 CONF 1 E = 58.09 ( 0.038) rejected by structure 14 CONF 1 E = 61.68 ( 0.651) is unique and stored as structure 177 CONF 1 E = 70.21 ( 0.061) rejected by structure 29 CONF 1 E = 70.81 ( 1.537) replaces structure 4 CONF 1 E = 70.84 ( 0.084) rejected by structure 92 CONF 1 E = 35.54 ( 0.662) rejected by structure 146 CONF 1 E = 70.31 ( 0.704) rejected by structure 41 CONF 1 E = 73.19 ( 0.184) is unique and stored as structure 178 CONF 1 E = 69.52 ( 4.134) is unique and stored as structure 179 CONF 1 E = 83.38 ( 0.206) rejected by structure 108 CONF 1 E = 46.07 ( 0.989) rejected by structure 61 CONF 1 E = 78.51 ( 0.177) rejected by structure 49 CONF 1 E = 73.17 ( 0.127) is unique and stored as structure 180 CONF 1 E = 73.23 ( 0.068) rejected by structure 36 Minimization converged; gradient = 0.381E-01 .LT. 0.500E-01 CONF 1 E = 80.18 ( 0.038) replaces structure 136 CONF 1 E = 73.52 ( 1.699) is unique and stored as structure 181 Minimization converged; gradient = 0.413E-01 .LT. 0.500E-01 CONF 1 E = 69.91 ( 0.041) rejected by structure 64 CONF 1 E = 71.47 ( 1.654) is unique and stored as structure 182 CONF 1 E = 35.32 ( 0.064) replaces structure 79 CONF 1 E = 75.43 ( 0.846) replaces structure 161 Minimization converged; gradient = 0.422E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.042) rejected by structure 62 CONF 1 E = 68.94 ( 4.090) is unique and stored as structure 183 CONF 1 E = 46.00 ( 0.444) rejected by structure 61 CONF 1 E = 51.58 ( 1.813) replaces structure 55 CONF 1 E = 78.52 ( 0.223) rejected by structure 93 CONF 1 E = 70.02 ( 0.462) rejected by structure 64 CONF 1 E = 70.22 ( 0.293) rejected by structure 29 CONF 1 E = 53.01 ( 0.976) replaces structure 110 CONF 1 E = 50.57 ( 4.446) rejected by structure 122 Minimization converged; gradient = 0.372E-01 .LT. 0.500E-01 CONF 1 E = 72.56 ( 0.037) replaces structure 109 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 58.09 ( 0.041) replaces structure 124 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 46.97 ( 0.048) replaces structure 123 Minimization converged; gradient = 0.277E-01 .LT. 0.500E-01 CONF 1 E = 74.73 ( 0.028) replaces structure 16 Minimization converged; gradient = 0.482E-01 .LT. 0.500E-01 CONF 1 E = 75.83 ( 0.048) rejected by starting geometry CONF 1 E = 52.58 ( 1.769) is unique and stored as structure 184 CONF 1 E = 73.24 ( 0.170) rejected by structure 36 Minimization converged; gradient = 0.413E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.041) replaces structure 92 Minimization converged; gradient = 0.373E-01 .LT. 0.500E-01 CONF 1 E = 70.21 ( 0.037) rejected by structure 30 Minimization converged; gradient = 0.354E-01 .LT. 0.500E-01 CONF 1 E = 75.83 ( 0.035) rejected by starting geometry CONF 1 E = 80.18 ( 0.077) rejected by structure 136 Minimization converged; gradient = 0.283E-01 .LT. 0.500E-01 CONF 1 E = 76.86 ( 0.028) is unique and stored as structure 185 CONF 1 E = 61.92 ( 2.282) is unique and stored as structure 186 CONF 1 E = 74.74 ( 0.255) is unique and stored as structure 187 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 70.51 ( 0.045) rejected by structure 76 CONF 1 E = 52.69 ( 2.500) rejected by structure 84 CONF 1 E = 55.51 ( 4.261) is unique and stored as structure 188 CONF 1 E = 35.89 ( 2.575) rejected by structure 71 CONF 1 E = 90.35 ( 1.413) rejected by energy CONF 1 E = 51.80 ( 1.295) is unique and stored as structure 189 CONF 1 E = 53.16 ( 1.873) rejected by structure 110 CONF 1 E = 73.16 ( 0.137) replaces structure 174 CONF 1 E = 51.57 ( 0.423) rejected by structure 91 CONF 1 E = 45.94 ( 0.104) rejected by structure 23 CONF 1 E = 72.01 ( 0.053) is unique and stored as structure 190 CONF 1 E = 60.62 ( 2.434) is unique and stored as structure 191 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 79.10 ( 0.047) replaces structure 86 CONF 1 E = 72.14 ( 0.451) rejected by structure 38 CONF 1 E = 55.92 ( 2.860) is unique and stored as structure 192 CONF 1 E = 51.53 ( 0.404) rejected by structure 97 Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.036) replaces structure 91 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 70.50 ( 0.047) replaces structure 76 CONF 1 E = 73.23 ( 0.426) rejected by structure 160 CONF 1 E = 70.50 ( 0.069) rejected by structure 76 CONF 1 E = 54.11 ( 1.261) rejected by structure 52 Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = 70.51 ( 0.044) rejected by structure 39 CONF 1 E = 53.54 ( 1.465) rejected by structure 72 CONF 1 E = 80.63 ( 3.356) rejected by structure 60 CONF 1 E = 73.18 ( 0.170) rejected by structure 174 CONF 1 E = 73.34 ( 0.754) rejected by structure 67 Minimization converged; gradient = 0.450E-01 .LT. 0.500E-01 CONF 1 E = 84.34 ( 0.045) rejected by structure 21 CONF 1 E = 61.14 ( 0.272) replaces structure 126 CONF 1 E = 79.31 ( 1.534) is unique and stored as structure 193 Minimization converged; gradient = 0.301E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.030) replaces structure 111 Minimization converged; gradient = 0.390E-01 .LT. 0.500E-01 CONF 1 E = 70.21 ( 0.039) rejected by structure 30 CONF 1 E = 61.11 ( 0.111) replaces structure 126 CONF 1 E = 70.13 ( 0.056) replaces structure 156 CONF 1 E = 74.75 ( 0.131) is unique and stored as structure 194 CONF 1 E = 52.87 ( 1.748) rejected by structure 184 CONF 1 E = 72.12 ( 0.238) replaces structure 83 CONF 1 E = 72.10 ( 0.484) rejected by structure 190 Minimization converged; gradient = 0.460E-01 .LT. 0.500E-01 CONF 1 E = 79.10 ( 0.046) replaces structure 60 CONF 1 E = 70.26 ( 0.403) rejected by structure 41 Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 70.50 ( 0.049) rejected by structure 76 CONF 1 E = 62.85 ( 1.532) is unique and stored as structure 195 CONF 1 E = 61.11 ( 0.074) replaces structure 126 CONF 1 E = 64.04 ( 0.347) rejected by structure 9 CONF 1 E = 66.72 ( 0.087) replaces structure 46 CONF 1 E = 79.12 ( 0.184) rejected by structure 105 CONF 1 E = 69.17 ( 0.057) rejected by structure 3 CONF 1 E = 79.11 ( 0.212) rejected by structure 60 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 78.51 ( 0.038) replaces structure 133 Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01 CONF 1 E = 70.20 ( 0.043) replaces structure 29 CONF 1 E = 54.07 ( 1.602) rejected by structure 120 CONF 1 E = 70.28 ( 0.854) rejected by structure 41 CONF 1 E = 78.51 ( 0.087) rejected by structure 45 CONF 1 E = 84.46 ( 0.448) rejected by structure 24 CONF 1 E = 46.30 ( 1.822) rejected by structure 61 CONF 1 E = 70.21 ( 0.093) rejected by structure 29 CONF 1 E = 72.40 ( 0.771) is unique and stored as structure 196 Minimization converged; gradient = 0.400E-01 .LT. 0.500E-01 CONF 1 E = 76.86 ( 0.040) rejected by structure 185 CONF 1 E = 57.94 ( 3.616) is unique and stored as structure 197 Minimization converged; gradient = 0.405E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.041) rejected by structure 97 CONF 1 E = 70.84 ( 0.112) rejected by structure 92 CONF 1 E = 70.50 ( 0.083) replaces structure 39 CONF 1 E = 72.03 ( 0.118) rejected by structure 38 CONF 1 E = 78.58 ( 0.688) rejected by structure 49 CONF 1 E = 77.42 ( 0.157) replaces structure 37 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.041) replaces structure 61 CONF 1 E = 54.73 ( 1.690) is unique and stored as structure 198 CONF 1 E = 73.39 ( 0.136) rejected by structure 88 CONF 1 E = 69.38 ( 0.276) is unique and stored as structure 199 Minimization converged; gradient = 0.491E-01 .LT. 0.500E-01 CONF 1 E = 69.37 ( 0.049) rejected by starting geometry CONF 1 E = 70.29 ( 1.278) is unique and stored as structure 200 CONF 1 E = 69.18 ( 0.130) rejected by structure 5 CONF 1 E = 82.29 ( 2.982) is unique and stored as structure 201 CONF 1 E = 69.37 ( 0.133) replaces structure 199 CONF 1 E = 61.46 ( 0.486) rejected by structure 129 CONF 1 E = 52.05 ( 1.168) is unique and stored as structure 202 CONF 1 E = 83.80 ( 0.503) replaces structure 115 CONF 1 E = 52.77 ( 1.212) rejected by structure 96 Minimization converged; gradient = 0.253E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.025) replaces structure 158 CONF 1 E = 75.31 ( 0.775) is unique and stored as structure 203 Minimization converged; gradient = 0.493E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.049) rejected by structure 33 Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.042) rejected by structure 89 Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01 CONF 1 E = 70.13 ( 0.038) replaces structure 100 CONF 1 E = 70.51 ( 0.164) rejected by structure 40 CONF 1 E = 78.52 ( 0.203) rejected by structure 49 CONF 1 E = 70.21 ( 0.080) rejected by structure 30 CONF 1 E = 70.64 ( 0.449) rejected by structure 76 CONF 1 E = 337.42 ( 5.083) rejected by distorted sp3 atom CONF 1 E = 85.04 ( 1.194) is unique and stored as structure 204 CONF 1 E = 78.52 ( 0.209) is unique and stored as structure 205 CONF 1 E = 79.16 ( 0.620) rejected by structure 86 CONF 1 E = 69.17 ( 0.062) rejected by structure 162 CONF 1 E = 83.58 ( 0.293) is unique and stored as structure 206 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.045) rejected by structure 24 CONF 1 E = 72.65 ( 1.098) is unique and stored as structure 207 CONF 1 E = 72.12 ( 0.205) replaces structure 83 CONF 1 E = 72.21 ( 0.902) rejected by structure 190 CONF 1 E = 35.37 ( 0.681) rejected by structure 146 CONF 1 E = 58.10 ( 0.257) rejected by structure 14 Minimization converged; gradient = 0.380E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.038) replaces structure 24 Minimization converged; gradient = 0.445E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.044) rejected by structure 24 CONF 1 E = 53.52 ( 1.456) rejected by structure 110 Minimization converged; gradient = 0.379E-01 .LT. 0.500E-01 CONF 1 E = 64.00 ( 0.038) rejected by structure 9 Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01 CONF 1 E = 46.97 ( 0.049) replaces structure 2 CONF 1 E = 66.72 ( 0.057) replaces structure 125 CONF 1 E = 83.59 ( 0.214) replaces structure 115 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.047) rejected by structure 111 CONF 1 E = 70.21 ( 0.066) rejected by structure 30 Minimization converged; gradient = 0.474E-01 .LT. 0.500E-01 CONF 1 E = 69.17 ( 0.047) rejected by structure 3 CONF 1 E = 64.12 ( 0.890) rejected by structure 43 CONF 1 E = 35.33 ( 0.329) rejected by starting geometry Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.047) rejected by starting geometry CONF 1 E = 61.09 ( 0.064) rejected by structure 89 CONF 1 E = 35.33 ( 0.238) replaces structure 146 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.041) rejected by structure 85 Minimization converged; gradient = 0.434E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.043) rejected by structure 79 Minimization converged; gradient = 0.431E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.043) rejected by structure 23 CONF 1 E = 72.10 ( 0.084) rejected by structure 38 CONF 1 E = 45.94 ( 0.252) rejected by starting geometry CONF 1 E = 53.81 ( 0.921) replaces structure 52 Minimization converged; gradient = 0.319E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.032) rejected by structure 15 Minimization converged; gradient = 0.492E-01 .LT. 0.500E-01 CONF 1 E = 89.90 ( 0.049) rejected by energy Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01 CONF 1 E = 69.37 ( 0.047) replaces structure 199 CONF 1 E = 51.96 ( 2.204) rejected by structure 55 WARNING: Energy increase at iteration 20 CONF 1 E = 58.09 ( 0.110) rejected by structure 124 CONF 1 E = 70.46 ( 0.861) rejected by structure 41 CONF 1 E = 86.05 ( 1.284) rejected by energy CONF 1 E = 51.96 ( 2.156) is unique and stored as structure 208 Minimization converged; gradient = 0.429E-01 .LT. 0.500E-01 CONF 1 E = 73.23 ( 0.043) rejected by structure 68 CONF 1 E = 64.00 ( 0.091) replaces structure 9 CONF 1 E = 39.60 ( 1.825) is unique and stored as structure 209 CONF 1 E = 35.51 ( 0.738) rejected by structure 146 CONF 1 E = 64.54 ( 0.246) replaces structure 142 Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.037) replaces structure 63 CONF 1 E = 35.45 ( 0.876) rejected by structure 146 Minimization converged; gradient = 0.371E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.037) rejected by structure 33 CONF 1 E = 70.45 ( 0.964) rejected by structure 29 CONF 1 E = 75.04 ( 0.785) is unique and stored as structure 210 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.048) rejected by structure 97 CONF 1 E = 69.37 ( 0.067) rejected by structure 12 Minimization converged; gradient = 0.375E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.037) replaces structure 53 CONF 1 E = 51.52 ( 0.083) rejected by starting geometry CONF 1 E = 35.33 ( 0.156) rejected by structure 71 CONF 1 E = 46.01 ( 0.551) rejected by structure 61 Minimization converged; gradient = 0.500E-01 .LT. 0.500E-01 CONF 1 E = 73.39 ( 0.050) rejected by structure 88 CONF 1 E = 73.24 ( 0.156) rejected by structure 36 CONF 1 E = 52.12 ( 0.884) is unique and stored as structure 211 Minimization converged; gradient = 0.481E-01 .LT. 0.500E-01 CONF 1 E = 79.11 ( 0.048) rejected by structure 60 CONF 1 E = 61.32 ( 0.083) rejected by structure 129 CONF 1 E = 74.76 ( 0.225) rejected by structure 194 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.049) replaces structure 97 CONF 1 E = 61.31 ( 0.105) replaces structure 129 CONF 1 E = 55.24 ( 2.026) is unique and stored as structure 212 Minimization converged; gradient = 0.403E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.040) rejected by structure 97 CONF 1 E = 72.11 ( 0.140) replaces structure 83 CONF 1 E = 73.23 ( 0.056) rejected by structure 68 CONF 1 E = 80.19 ( 0.353) rejected by structure 101 CONF 1 E = 53.26 ( 0.979) is unique and stored as structure 213 CONF 1 E = 45.94 ( 0.111) rejected by structure 33 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 70.20 ( 0.048) replaces structure 41 CONF 1 E = 45.96 ( 0.373) rejected by structure 33 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.046) rejected by structure 33 CONF 1 E = 73.23 ( 0.098) rejected by structure 68 CONF 1 E = 45.94 ( 0.193) rejected by structure 23 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 70.13 ( 0.048) replaces structure 156 CONF 1 E = 61.21 ( 0.559) rejected by structure 44 CONF 1 E = 52.66 ( 1.521) rejected by structure 66 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 70.20 ( 0.045) rejected by structure 41 CONF 1 E = 73.23 ( 0.071) rejected by structure 36 CONF 1 E = 54.58 ( 1.787) rejected by starting geometry CONF 1 E = 35.33 ( 0.261) rejected by structure 71 CONF 1 E = 61.16 ( 0.721) rejected by structure 85 CONF 1 E = 52.31 ( 2.188) replaces structure 110 CONF 1 E = 83.38 ( 0.179) rejected by structure 32 CONF 1 E = 51.54 ( 0.711) rejected by structure 97 Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01 CONF 1 E = 74.74 ( 0.047) replaces structure 194 Minimization converged; gradient = 0.416E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.042) rejected by structure 23 Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.045) rejected by structure 158 CONF 1 E = 72.57 ( 0.161) rejected by structure 75 CONF 1 E = 53.20 ( 0.992) replaces structure 120 CONF 1 E = 74.95 ( 0.886) is unique and stored as structure 214 Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 69.17 ( 0.045) rejected by structure 5 CONF 1 E = 55.57 ( 2.990) is unique and stored as structure 215 Minimization converged; gradient = 0.355E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.035) rejected by structure 33 CONF 1 E = 35.37 ( 0.763) rejected by structure 79 CONF 1 E = 73.59 ( 0.783) replaces structure 48 Minimization converged; gradient = 0.398E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.040) rejected by structure 23 CONF 1 E = 45.94 ( 0.115) rejected by structure 23 CONF 1 E = 72.10 ( 0.159) replaces structure 83 Minimization converged; gradient = 0.438E-01 .LT. 0.500E-01 CONF 1 E = 66.72 ( 0.044) replaces structure 46 CONF 1 E = 52.88 ( 0.899) rejected by structure 66 CONF 1 E = 62.30 ( 1.199) is unique and stored as structure 216 CONF 1 E = 331.20 ( 6.551) rejected by distorted sp3 atom Minimization converged; gradient = 0.443E-01 .LT. 0.500E-01 CONF 1 E = 64.06 ( 0.044) replaces structure 47 CONF 1 E = 61.31 ( 0.116) rejected by structure 103 Minimization converged; gradient = 0.469E-01 .LT. 0.500E-01 CONF 1 E = 82.94 ( 0.047) rejected by structure 95 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 46.97 ( 0.048) rejected by structure 2 CONF 1 E = 60.50 ( 0.779) rejected by structure 51 Minimization converged; gradient = 0.480E-01 .LT. 0.500E-01 CONF 1 E = 70.51 ( 0.048) rejected by structure 40 CONF 1 E = 35.97 ( 1.242) is unique and stored as structure 217 Minimization converged; gradient = 0.388E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.039) rejected by structure 71 Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.045) rejected by structure 71 Minimization converged; gradient = 0.331E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.033) replaces structure 146 CONF 1 E = 45.95 ( 0.270) rejected by structure 61 CONF 1 E = 61.11 ( 0.255) rejected by starting geometry Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.042) rejected by structure 85 Minimization converged; gradient = 0.467E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.047) replaces structure 126 Minimization converged; gradient = 0.452E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.045) rejected by starting geometry Minimization converged; gradient = 0.417E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.042) rejected by structure 71 Minimization converged; gradient = 0.392E-01 .LT. 0.500E-01 CONF 1 E = 84.34 ( 0.039) rejected by structure 21 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 84.34 ( 0.041) rejected by structure 21 CONF 1 E = 78.51 ( 0.198) rejected by structure 45 Minimization converged; gradient = 0.427E-01 .LT. 0.500E-01 CONF 1 E = 61.31 ( 0.043) replaces structure 129 CONF 1 E = 80.19 ( 0.206) rejected by structure 101 CONF 1 E = 61.31 ( 0.087) rejected by structure 129 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.050) replaces structure 158 CONF 1 E = 47.28 ( 0.939) rejected by structure 15 CONF 1 E = 64.06 ( 0.457) rejected by structure 10 CONF 1 E = 64.59 ( 0.198) rejected by structure 106 CONF 1 E = 61.46 ( 0.511) rejected by structure 103 CONF 1 E = 89.55 ( 1.484) rejected by energy CONF 1 E = 64.18 ( 0.832) rejected by starting geometry CONF 1 E = 67.13 ( 0.056) replaces structure 175 WARNING: Energy increase at iteration 20 CONF 1 E = 61.13 ( 0.226) rejected by structure 44 CONF 1 E = 64.57 ( 0.261) rejected by structure 106 Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01 CONF 1 E = 70.13 ( 0.049) replaces structure 19 CONF 1 E = 63.46 ( 0.109) rejected by structure 69 CONF 1 E = 72.56 ( 0.062) rejected by structure 88 CONF 1 E = 83.38 ( 0.182) rejected by structure 108 CONF 1 E = 69.37 ( 0.091) rejected by structure 167 Minimization converged; gradient = 0.386E-01 .LT. 0.500E-01 CONF 1 E = 84.34 ( 0.039) replaces structure 21 Minimization converged; gradient = 0.310E-01 .LT. 0.500E-01 CONF 1 E = 69.91 ( 0.031) rejected by structure 64 CONF 1 E = 46.16 ( 1.176) rejected by structure 61 CONF 1 E = 51.82 ( 1.577) rejected by structure 55 CONF 1 E = 74.84 ( 0.356) rejected by structure 194 CONF 1 E = 76.10 ( 0.185) rejected by structure 151 CONF 1 E = 76.11 ( 0.200) rejected by structure 151 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.041) rejected by structure 123 CONF 1 E = 73.77 ( 0.886) is unique and stored as structure 218 Minimization converged; gradient = 0.366E-01 .LT. 0.500E-01 CONF 1 E = 80.18 ( 0.037) replaces structure 74 CONF 1 E = 80.19 ( 0.107) rejected by structure 74 Minimization converged; gradient = 0.458E-01 .LT. 0.500E-01 CONF 1 E = 89.90 ( 0.046) rejected by energy CONF 1 E = 53.31 ( 1.617) is unique and stored as structure 219 CONF 1 E = 69.37 ( 0.066) rejected by structure 199 Minimization converged; gradient = 0.398E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.040) replaces structure 91 CONF 1 E = 76.11 ( 0.537) rejected by structure 135 Minimization converged; gradient = 0.377E-01 .LT. 0.500E-01 CONF 1 E = 61.31 ( 0.038) replaces structure 140 CONF 1 E = 67.13 ( 0.065) rejected by structure 145 CONF 1 E = 66.78 ( 0.545) rejected by structure 46 Minimization converged; gradient = 0.483E-01 .LT. 0.500E-01 CONF 1 E = 79.11 ( 0.048) rejected by structure 86 CONF 1 E = 66.74 ( 0.123) rejected by structure 1 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 60.41 ( 0.041) replaces structure 28 CONF 1 E = 84.71 ( 1.527) is unique and stored as structure 220 CONF 1 E = 84.11 ( 0.355) is unique and stored as structure 221 CONF 1 E = 52.79 ( 3.186) is unique and stored as structure 222 Minimization converged; gradient = 0.392E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.039) rejected by structure 33 Minimization converged; gradient = 0.411E-01 .LT. 0.500E-01 CONF 1 E = 73.23 ( 0.041) rejected by structure 36 CONF 1 E = 83.58 ( 0.184) replaces structure 82 CONF 1 E = 84.41 ( 0.943) replaces structure 204 CONF 1 E = 67.13 ( 0.096) rejected by structure 145 CONF 1 E = 46.22 ( 1.176) rejected by structure 61 CONF 1 E = 64.95 ( 1.066) replaces structure 138 CONF 1 E = 54.28 ( 0.841) rejected by structure 77 CONF 1 E = 50.16 ( 3.159) replaces structure 122 CONF 1 E = 72.56 ( 0.104) replaces structure 48 CONF 1 E = 51.53 ( 0.122) rejected by structure 97 Minimization converged; gradient = 0.442E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.044) replaces structure 111 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.048) rejected by structure 92 Minimization converged; gradient = 0.399E-01 .LT. 0.500E-01 CONF 1 E = 69.37 ( 0.040) rejected by structure 199 CONF 1 E = 69.51 ( 0.750) rejected by structure 199 CONF 1 E = 71.01 ( 2.832) is unique and stored as structure 223 Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 69.17 ( 0.045) rejected by structure 162 CONF 1 E = 54.13 ( 1.305) replaces structure 112 CONF 1 E = 58.11 ( 0.534) rejected by structure 124 Minimization converged; gradient = 0.395E-01 .LT. 0.500E-01 CONF 1 E = 69.91 ( 0.040) rejected by starting geometry Minimization converged; gradient = 0.393E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.039) rejected by structure 11 CONF 1 E = 41.13 ( 2.304) is unique and stored as structure 224 Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.047) replaces structure 65 CONF 1 E = 35.38 ( 0.302) rejected by structure 71 Minimization converged; gradient = 0.351E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.035) rejected by structure 71 Minimization converged; gradient = 0.497E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.050) rejected by structure 77 Minimization converged; gradient = 0.342E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.034) rejected by structure 77 CONF 1 E = 54.19 ( 0.109) rejected by structure 62 CONF 1 E = 64.07 ( 0.121) rejected by structure 69 CONF 1 E = 77.42 ( 0.077) replaces structure 114 CONF 1 E = 89.91 ( 0.119) rejected by energy CONF 1 E = 79.15 ( 0.836) rejected by structure 86 CONF 1 E = 81.29 ( 1.332) replaces structure 201 CONF 1 E = 83.83 ( 0.767) is unique and stored as structure 225 CONF 1 E = 79.10 ( 0.050) replaces structure 60 CONF 1 E = 83.61 ( 0.754) rejected by structure 32 CONF 1 E = 66.81 ( 0.354) rejected by structure 46 CONF 1 E = 51.51 ( 0.145) rejected by structure 97 CONF 1 E = 60.41 ( 0.093) replaces structure 28 CONF 1 E = 62.46 ( 1.953) is unique and stored as structure 226 CONF 1 E = 61.31 ( 0.069) replaces structure 140 Minimization converged; gradient = 0.466E-01 .LT. 0.500E-01 CONF 1 E = 58.09 ( 0.047) rejected by structure 124 CONF 1 E = 61.31 ( 0.107) rejected by structure 129 Minimization converged; gradient = 0.370E-01 .LT. 0.500E-01 CONF 1 E = 61.32 ( 0.037) rejected by structure 103 CONF 1 E = 61.06 ( 1.052) is unique and stored as structure 227 CONF 1 E = 61.11 ( 0.193) rejected by structure 126 Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01 CONF 1 E = 46.98 ( 0.047) rejected by structure 123 CONF 1 E = 70.81 ( 1.553) is unique and stored as structure 228 CONF 1 E = 70.21 ( 0.144) rejected by structure 29 CONF 1 E = 72.19 ( 0.616) rejected by structure 190 CONF 1 E = 70.21 ( 0.082) rejected by structure 41 CONF 1 E = 66.73 ( 0.180) rejected by structure 46 CONF 1 E = 70.66 ( 0.479) is unique and stored as structure 229 WARNING: Energy increase at iteration 20 Minimization converged; gradient = 0.329E-01 .LT. 0.500E-01 CONF 1 E = 72.56 ( 0.033) replaces structure 48 Minimization converged; gradient = 0.485E-01 .LT. 0.500E-01 CONF 1 E = 70.50 ( 0.048) rejected by structure 39 CONF 1 E = 51.51 ( 0.062) rejected by structure 91 CONF 1 E = 78.51 ( 0.149) rejected by structure 45 CONF 1 E = 53.41 ( 1.434) rejected by structure 120 Minimization converged; gradient = 0.484E-01 .LT. 0.500E-01 CONF 1 E = 46.97 ( 0.048) rejected by structure 15 Minimization converged; gradient = 0.423E-01 .LT. 0.500E-01 CONF 1 E = 76.87 ( 0.042) rejected by structure 147 CONF 1 E = 61.13 ( 0.685) rejected by structure 89 CONF 1 E = 50.38 ( 2.832) is unique and stored as structure 230 CONF 1 E = 73.25 ( 0.452) rejected by structure 68 Minimization converged; gradient = 0.421E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.042) rejected by structure 33 CONF 1 E = 45.94 ( 0.095) rejected by structure 33 Minimization converged; gradient = 0.478E-01 .LT. 0.500E-01 CONF 1 E = 73.23 ( 0.048) rejected by structure 36 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 72.01 ( 0.046) rejected by starting geometry CONF 1 E = 51.64 ( 1.172) rejected by structure 158 CONF 1 E = 72.02 ( 0.121) rejected by starting geometry Minimization converged; gradient = 0.409E-01 .LT. 0.500E-01 CONF 1 E = 83.38 ( 0.041) rejected by structure 108 CONF 1 E = 76.83 ( 0.288) is unique and stored as structure 231 Minimization converged; gradient = 0.345E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.034) rejected by structure 53 Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 79.10 ( 0.044) rejected by structure 60 CONF 1 E = 51.81 ( 0.772) rejected by structure 91 CONF 1 E = 46.98 ( 0.068) rejected by structure 123 CONF 1 E = 72.04 ( 0.271) rejected by structure 38 CONF 1 E = 66.74 ( 0.127) rejected by structure 46 CONF 1 E = 70.14 ( 0.248) rejected by structure 19 Minimization converged; gradient = 0.463E-01 .LT. 0.500E-01 CONF 1 E = 72.56 ( 0.046) rejected by structure 75 CONF 1 E = 69.90 ( 3.235) rejected by structure 172 CONF 1 E = 70.13 ( 0.066) rejected by structure 156 CONF 1 E = 51.59 ( 0.649) rejected by structure 158 CONF 1 E = 51.79 ( 1.037) rejected by structure 97 CONF 1 E = 70.14 ( 0.090) rejected by structure 156 CONF 1 E = 70.13 ( 0.091) rejected by structure 156 CONF 1 E = 64.61 ( 0.269) is unique and stored as structure 232 CONF 1 E = 63.46 ( 0.059) replaces structure 50 Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.047) rejected by structure 77 Minimization converged; gradient = 0.267E-01 .LT. 0.500E-01 CONF 1 E = 69.91 ( 0.027) replaces structure 119 CONF 1 E = 61.26 ( 0.514) rejected by structure 11 CONF 1 E = 82.94 ( 0.072) rejected by structure 18 CONF 1 E = 45.94 ( 0.174) rejected by structure 61 CONF 1 E = 45.94 ( 0.089) replaces structure 61 CONF 1 E = 80.23 ( 0.422) rejected by structure 101 Minimization converged; gradient = 0.362E-01 .LT. 0.500E-01 CONF 1 E = 70.13 ( 0.036) replaces structure 100 CONF 1 E = 70.50 ( 0.140) rejected by structure 40 CONF 1 E = 61.31 ( 0.073) rejected by structure 129 CONF 1 E = 46.99 ( 0.165) rejected by structure 2 Minimization converged; gradient = 0.470E-01 .LT. 0.500E-01 CONF 1 E = 78.51 ( 0.047) rejected by structure 49 CONF 1 E = 53.83 ( 0.601) rejected by structure 120 CONF 1 E = 47.01 ( 0.197) rejected by structure 15 Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 61.10 ( 0.045) rejected by structure 63 CONF 1 E = 89.21 ( 1.742) rejected by energy Minimization converged; gradient = 0.435E-01 .LT. 0.500E-01 CONF 1 E = 75.83 ( 0.043) replaces structure 6 Minimization converged; gradient = 0.495E-01 .LT. 0.500E-01 CONF 1 E = 75.83 ( 0.049) rejected by starting geometry Minimization converged; gradient = 0.387E-01 .LT. 0.500E-01 CONF 1 E = 76.09 ( 0.039) rejected by structure 6 CONF 1 E = 72.09 ( 0.216) rejected by structure 38 Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01 CONF 1 E = 54.19 ( 0.047) rejected by structure 62 CONF 1 E = 53.66 ( 1.405) is unique and stored as structure 233 CONF 1 E = 72.70 ( 0.988) is unique and stored as structure 234 CONF 1 E = 73.24 ( 0.076) rejected by structure 68 CONF 1 E = 51.52 ( 0.067) rejected by structure 91 Minimization converged; gradient = 0.406E-01 .LT. 0.500E-01 CONF 1 E = 82.94 ( 0.041) replaces structure 18 Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.049) rejected by structure 92 CONF 1 E = 72.19 ( 0.838) rejected by structure 190 Minimization converged; gradient = 0.472E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.047) rejected by structure 158 Minimization converged; gradient = 0.363E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.036) rejected by structure 111 CONF 1 E = 81.13 ( 1.794) rejected by structure 20 CONF 1 E = 54.19 ( 0.125) rejected by structure 62 CONF 1 E = 82.94 ( 0.071) rejected by structure 95 CONF 1 E = 72.01 ( 0.053) replaces structure 17 CONF 1 E = 40.99 ( 1.780) is unique and stored as structure 235 CONF 1 E = 70.52 ( 0.099) rejected by structure 39 Minimization converged; gradient = 0.477E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.048) rejected by structure 71 CONF 1 E = 51.58 ( 0.496) rejected by structure 97 CONF 1 E = 61.09 ( 0.061) rejected by structure 63 CONF 1 E = 78.51 ( 0.124) rejected by structure 133 CONF 1 E = 78.51 ( 0.059) rejected by starting geometry CONF 1 E = 45.94 ( 0.069) rejected by structure 23 CONF 1 E = 64.01 ( 0.217) rejected by structure 43 CONF 1 E = 61.32 ( 0.120) rejected by structure 129 CONF 1 E = 58.10 ( 0.414) rejected by structure 141 CONF 1 E = 55.71 ( 3.713) replaces structure 192 CONF 1 E = 54.19 ( 0.194) rejected by structure 65 CONF 1 E = 50.00 ( 2.831) is unique and stored as structure 236 CONF 1 E = 70.21 ( 0.064) rejected by structure 30 Minimization converged; gradient = 0.354E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.035) rejected by structure 23 CONF 1 E = 46.82 ( 1.370) replaces structure 173 CONF 1 E = 46.25 ( 1.126) rejected by structure 23 CONF 1 E = 51.69 ( 1.232) rejected by structure 158 CONF 1 E = 61.41 ( 1.552) rejected by structure 126 CONF 1 E = 69.17 ( 0.060) replaces structure 5 CONF 1 E = 74.88 ( 0.450) rejected by structure 16 CONF 1 E = 84.35 ( 0.158) replaces structure 98 Minimization converged; gradient = 0.384E-01 .LT. 0.500E-01 CONF 1 E = 67.13 ( 0.038) replaces structure 34 CONF 1 E = 73.21 ( 0.207) rejected by structure 174 CONF 1 E = 67.13 ( 0.143) rejected by structure 34 Minimization converged; gradient = 0.468E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.047) replaces structure 24 CONF 1 E = 301.55 ( 1.335) rejected by distorted sp3 atom CONF 1 E = 71.40 ( 0.596) is unique and stored as structure 237 CONF 1 E = 51.88 ( 1.065) rejected by structure 189 CONF 1 E = 52.52 ( 2.438) is unique and stored as structure 238 CONF 1 E = 65.11 ( 2.875) is unique and stored as structure 239 CONF 1 E = 71.48 ( 0.496) is unique and stored as structure 240 CONF 1 E = 51.53 ( 0.765) rejected by structure 91 Minimization converged; gradient = 0.340E-01 .LT. 0.500E-01 CONF 1 E = 51.52 ( 0.034) rejected by structure 97 CONF 1 E = 76.86 ( 0.072) is unique and stored as structure 241 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 82.94 ( 0.041) rejected by structure 95 Minimization converged; gradient = 0.270E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.027) rejected by structure 97 CONF 1 E = 72.30 ( 0.753) is unique and stored as structure 242 CONF 1 E = 72.02 ( 0.117) rejected by structure 17 CONF 1 E = 79.82 ( 2.162) rejected by structure 105 CONF 1 E = 70.84 ( 0.113) is unique and stored as structure 243 Minimization converged; gradient = 0.328E-01 .LT. 0.500E-01 CONF 1 E = 69.37 ( 0.033) rejected by structure 199 CONF 1 E = 83.61 ( 0.326) rejected by structure 115 Minimization converged; gradient = 0.424E-01 .LT. 0.500E-01 CONF 1 E = 51.51 ( 0.042) rejected by structure 97 CONF 1 E = 75.57 ( 0.894) rejected by structure 203 CONF 1 E = 74.76 ( 0.170) rejected by structure 187 CONF 1 E = 70.39 ( 1.051) is unique and stored as structure 244 Minimization converged; gradient = 0.439E-01 .LT. 0.500E-01 CONF 1 E = 83.37 ( 0.044) replaces structure 32 CONF 1 E = 86.23 ( 4.456) rejected by energy CONF 1 E = 51.52 ( 0.206) rejected by structure 158 CONF 1 E = 51.53 ( 0.536) rejected by structure 97 CONF 1 E = 69.37 ( 0.099) rejected by structure 12 CONF 1 E = 79.10 ( 0.064) rejected by structure 86 CONF 1 E = 83.96 ( 0.864) is unique and stored as structure 245 CONF 1 E = 46.98 ( 0.118) rejected by structure 15 Minimization converged; gradient = 0.346E-01 .LT. 0.500E-01 CONF 1 E = 72.01 ( 0.035) replaces structure 17 Minimization converged; gradient = 0.222E-01 .LT. 0.500E-01 CONF 1 E = 83.37 ( 0.022) replaces structure 32 CONF 1 E = 55.49 ( 1.617) replaces structure 94 Minimization converged; gradient = 0.462E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.046) rejected by structure 53 Minimization converged; gradient = 0.271E-01 .LT. 0.500E-01 CONF 1 E = 76.87 ( 0.027) rejected by structure 241 Minimization converged; gradient = 0.473E-01 .LT. 0.500E-01 CONF 1 E = 70.84 ( 0.047) rejected by structure 53 CONF 1 E = 51.51 ( 0.091) rejected by structure 158 CONF 1 E = 69.37 ( 0.114) rejected by structure 199 CONF 1 E = 78.51 ( 0.083) rejected by structure 45 CONF 1 E = 69.37 ( 0.089) rejected by structure 199 CONF 1 E = 62.16 ( 1.057) is unique and stored as structure 246 CONF 1 E = 64.01 ( 0.233) rejected by structure 43 Minimization converged; gradient = 0.334E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.033) rejected by structure 44 Minimization converged; gradient = 0.340E-01 .LT. 0.500E-01 CONF 1 E = 61.09 ( 0.034) rejected by structure 85 Minimization converged; gradient = 0.457E-01 .LT. 0.500E-01 CONF 1 E = 67.13 ( 0.046) rejected by structure 34 CONF 1 E = 60.41 ( 0.062) replaces structure 51 CONF 1 E = 77.41 ( 0.129) replaces structure 37 Minimization converged; gradient = 0.454E-01 .LT. 0.500E-01 CONF 1 E = 76.86 ( 0.045) replaces structure 147 Minimization converged; gradient = 0.488E-01 .LT. 0.500E-01 CONF 1 E = 61.11 ( 0.049) rejected by structure 11 CONF 1 E = 70.19 ( 1.143) replaces structure 4 CONF 1 E = 64.01 ( 0.280) rejected by structure 9 CONF 1 E = 78.51 ( 0.218) rejected by structure 133 CONF 1 E = 49.33 ( 5.313) is unique and stored as structure 247 Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.046) rejected by structure 23 CONF 1 E = 53.96 ( 0.857) rejected by structure 131 Minimization converged; gradient = 0.415E-01 .LT. 0.500E-01 CONF 1 E = 45.94 ( 0.042) rejected by structure 23 CONF 1 E = 45.95 ( 0.140) rejected by structure 23 CONF 1 E = 61.09 ( 0.071) rejected by structure 85 Minimization converged; gradient = 0.446E-01 .LT. 0.500E-01 CONF 1 E = 70.20 ( 0.045) replaces structure 30 Minimization converged; gradient = 0.486E-01 .LT. 0.500E-01 CONF 1 E = 72.01 ( 0.049) replaces structure 83 Minimization converged; gradient = 0.412E-01 .LT. 0.500E-01 CONF 1 E = 83.38 ( 0.041) replaces structure 31 CONF 1 E = 46.01 ( 0.616) rejected by structure 23 CONF 1 E = 46.09 ( 1.122) rejected by structure 33 CONF 1 E = 54.22 ( 0.318) rejected by structure 77 CONF 1 E = 78.66 ( 1.350) rejected by structure 45 Minimization converged; gradient = 0.441E-01 .LT. 0.500E-01 CONF 1 E = 84.35 ( 0.044) rejected by starting geometry CONF 1 E = 84.34 ( 0.071) rejected by structure 21 CONF 1 E = 83.36 ( 1.394) replaces structure 115 CONF 1 E = 67.13 ( 0.103) rejected by structure 34 Minimization converged; gradient = 0.464E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.046) rejected by starting geometry CONF 1 E = 84.01 ( 0.741) replaces structure 204 CONF 1 E = 52.41 ( 4.990) is unique and stored as structure 248 CONF 1 E = 52.11 ( 2.385) rejected by structure 55 Minimization converged; gradient = 0.408E-01 .LT. 0.500E-01 CONF 1 E = 84.44 ( 0.041) rejected by structure 111 CONF 1 E = 72.15 ( 1.966) is unique and stored as structure 249 CONF 1 E = 51.51 ( 0.158) rejected by structure 91 CONF 1 E = 70.82 ( 0.634) rejected by structure 229 CONF 1 E = 70.21 ( 0.148) rejected by structure 29 Minimization converged; gradient = 0.453E-01 .LT. 0.500E-01 CONF 1 E = 70.20 ( 0.045) replaces structure 41 CONF 1 E = 51.76 ( 0.847) rejected by structure 91 Minimization converged; gradient = 0.465E-01 .LT. 0.500E-01 CONF 1 E = 85.18 ( 0.047) rejected by structure 42 CONF 1 E = 36.40 ( 1.450) replaces structure 70 CONF 1 E = 50.73 ( 3.271) rejected by structure 236 CONF 1 E = 51.52 ( 0.235) rejected by structure 158 Minimization converged; gradient = 0.354E-01 .LT. 0.500E-01 CONF 1 E = 35.32 ( 0.035) rejected by structure 71 CONF 1 E = 78.52 ( 0.164) rejected by structure 49 CONF 1 E = 46.45 ( 1.775) rejected by structure 23 Minimization converged; gradient = 0.383E-01 .LT. 0.500E-01 CONF 1 E = 69.91 ( 0.038) rejected by structure 64 CONF 1 E = 35.33 ( 0.340) rejected by structure 146 247 conformations stored BatchMin normal termination Total number of structures processed = 1000 Conformation 1 ( 35.32 kJ/mol) was found 13 times Conformation 2 ( 35.32 kJ/mol) was found 6 times Conformation 3 ( 35.32 kJ/mol) was found 9 times Conformation 4 ( 35.97 kJ/mol) was found 1 times Conformation 5 ( 36.40 kJ/mol) was found 3 times Conformation 6 ( 38.03 kJ/mol) was found 1 times Conformation 7 ( 38.31 kJ/mol) was found 1 times Conformation 8 ( 39.60 kJ/mol) was found 1 times Conformation 9 ( 40.99 kJ/mol) was found 1 times Conformation 10 ( 41.13 kJ/mol) was found 1 times Conformation 11 ( 45.94 kJ/mol) was found 21 times Conformation 12 ( 45.94 kJ/mol) was found 23 times Conformation 13 ( 45.94 kJ/mol) was found 14 times Conformation 14 ( 46.82 kJ/mol) was found 2 times Conformation 15 ( 46.97 kJ/mol) was found 9 times Conformation 16 ( 46.97 kJ/mol) was found 10 times Conformation 17 ( 46.97 kJ/mol) was found 12 times Conformation 18 ( 48.18 kJ/mol) was found 3 times Conformation 19 ( 48.25 kJ/mol) was found 1 times Conformation 20 ( 49.27 kJ/mol) was found 2 times Conformation 21 ( 49.33 kJ/mol) was found 1 times Conformation 22 ( 50.00 kJ/mol) was found 2 times Conformation 23 ( 50.16 kJ/mol) was found 3 times Conformation 24 ( 50.38 kJ/mol) was found 1 times Conformation 25 ( 50.82 kJ/mol) was found 2 times Conformation 26 ( 50.97 kJ/mol) was found 1 times Conformation 27 ( 51.47 kJ/mol) was found 1 times Conformation 28 ( 51.51 kJ/mol) was found 12 times Conformation 29 ( 51.51 kJ/mol) was found 14 times Conformation 30 ( 51.51 kJ/mol) was found 16 times Conformation 31 ( 51.58 kJ/mol) was found 5 times Conformation 32 ( 51.80 kJ/mol) was found 2 times Conformation 33 ( 51.96 kJ/mol) was found 1 times Conformation 34 ( 51.99 kJ/mol) was found 3 times Conformation 35 ( 52.05 kJ/mol) was found 1 times Conformation 36 ( 52.05 kJ/mol) was found 1 times Conformation 37 ( 52.12 kJ/mol) was found 1 times Conformation 38 ( 52.17 kJ/mol) was found 2 times Conformation 39 ( 52.31 kJ/mol) was found 5 times Conformation 40 ( 52.41 kJ/mol) was found 3 times Conformation 41 ( 52.41 kJ/mol) was found 1 times Conformation 42 ( 52.52 kJ/mol) was found 1 times Conformation 43 ( 52.58 kJ/mol) was found 2 times Conformation 44 ( 52.79 kJ/mol) was found 1 times Conformation 45 ( 53.20 kJ/mol) was found 5 times Conformation 46 ( 53.26 kJ/mol) was found 1 times Conformation 47 ( 53.31 kJ/mol) was found 1 times Conformation 48 ( 53.49 kJ/mol) was found 2 times Conformation 49 ( 53.51 kJ/mol) was found 1 times Conformation 50 ( 53.66 kJ/mol) was found 1 times Conformation 51 ( 53.81 kJ/mol) was found 3 times Conformation 52 ( 53.94 kJ/mol) was found 2 times Conformation 53 ( 54.13 kJ/mol) was found 2 times Conformation 54 ( 54.19 kJ/mol) was found 8 times Conformation 55 ( 54.19 kJ/mol) was found 7 times Conformation 56 ( 54.19 kJ/mol) was found 9 times Conformation 57 ( 54.73 kJ/mol) was found 1 times Conformation 58 ( 54.97 kJ/mol) was found 1 times Conformation 59 ( 55.24 kJ/mol) was found 1 times Conformation 60 ( 55.49 kJ/mol) was found 2 times Conformation 61 ( 55.51 kJ/mol) was found 1 times Conformation 62 ( 55.57 kJ/mol) was found 1 times Conformation 63 ( 55.71 kJ/mol) was found 2 times Conformation 64 ( 57.94 kJ/mol) was found 1 times Conformation 65 ( 58.09 kJ/mol) was found 7 times Conformation 66 ( 58.09 kJ/mol) was found 9 times Conformation 67 ( 58.09 kJ/mol) was found 5 times Conformation 68 ( 58.34 kJ/mol) was found 2 times Conformation 69 ( 60.00 kJ/mol) was found 1 times Conformation 70 ( 60.41 kJ/mol) was found 3 times Conformation 71 ( 60.41 kJ/mol) was found 4 times Conformation 72 ( 60.41 kJ/mol) was found 6 times Conformation 73 ( 60.62 kJ/mol) was found 1 times Conformation 74 ( 61.06 kJ/mol) was found 1 times Conformation 75 ( 61.09 kJ/mol) was found 6 times Conformation 76 ( 61.09 kJ/mol) was found 10 times Conformation 77 ( 61.09 kJ/mol) was found 6 times Conformation 78 ( 61.11 kJ/mol) was found 7 times Conformation 79 ( 61.11 kJ/mol) was found 7 times Conformation 80 ( 61.11 kJ/mol) was found 9 times Conformation 81 ( 61.31 kJ/mol) was found 10 times Conformation 82 ( 61.31 kJ/mol) was found 6 times Conformation 83 ( 61.31 kJ/mol) was found 1 times Conformation 84 ( 61.31 kJ/mol) was found 6 times Conformation 85 ( 61.58 kJ/mol) was found 1 times Conformation 86 ( 61.68 kJ/mol) was found 1 times Conformation 87 ( 61.92 kJ/mol) was found 1 times Conformation 88 ( 62.16 kJ/mol) was found 1 times Conformation 89 ( 62.30 kJ/mol) was found 1 times Conformation 90 ( 62.46 kJ/mol) was found 1 times Conformation 91 ( 62.85 kJ/mol) was found 1 times Conformation 92 ( 63.46 kJ/mol) was found 9 times Conformation 93 ( 63.46 kJ/mol) was found 1 times Conformation 94 ( 63.46 kJ/mol) was found 5 times Conformation 95 ( 64.00 kJ/mol) was found 11 times Conformation 96 ( 64.00 kJ/mol) was found 6 times Conformation 97 ( 64.00 kJ/mol) was found 8 times Conformation 98 ( 64.06 kJ/mol) was found 5 times Conformation 99 ( 64.41 kJ/mol) was found 1 times Conformation 100 ( 64.43 kJ/mol) was found 3 times Conformation 101 ( 64.54 kJ/mol) was found 2 times Conformation 102 ( 64.59 kJ/mol) was found 2 times Conformation 103 ( 64.59 kJ/mol) was found 1 times Conformation 104 ( 64.61 kJ/mol) was found 1 times Conformation 105 ( 64.77 kJ/mol) was found 1 times Conformation 106 ( 64.95 kJ/mol) was found 2 times Conformation 107 ( 64.95 kJ/mol) was found 1 times Conformation 108 ( 65.11 kJ/mol) was found 1 times Conformation 109 ( 65.46 kJ/mol) was found 1 times Conformation 110 ( 65.54 kJ/mol) was found 1 times Conformation 111 ( 66.72 kJ/mol) was found 4 times Conformation 112 ( 66.72 kJ/mol) was found 5 times Conformation 113 ( 66.72 kJ/mol) was found 13 times Conformation 114 ( 67.13 kJ/mol) was found 5 times Conformation 115 ( 67.13 kJ/mol) was found 2 times Conformation 116 ( 67.13 kJ/mol) was found 4 times Conformation 117 ( 67.42 kJ/mol) was found 1 times Conformation 118 ( 67.59 kJ/mol) was found 1 times Conformation 119 ( 68.94 kJ/mol) was found 1 times Conformation 120 ( 69.17 kJ/mol) was found 4 times Conformation 121 ( 69.17 kJ/mol) was found 8 times Conformation 122 ( 69.17 kJ/mol) was found 4 times Conformation 123 ( 69.19 kJ/mol) was found 1 times Conformation 124 ( 69.37 kJ/mol) was found 9 times Conformation 125 ( 69.37 kJ/mol) was found 5 times Conformation 126 ( 69.37 kJ/mol) was found 2 times Conformation 127 ( 69.52 kJ/mol) was found 1 times Conformation 128 ( 69.65 kJ/mol) was found 2 times Conformation 129 ( 69.72 kJ/mol) was found 1 times Conformation 130 ( 69.91 kJ/mol) was found 3 times Conformation 131 ( 69.91 kJ/mol) was found 7 times Conformation 132 ( 69.91 kJ/mol) was found 2 times Conformation 133 ( 70.13 kJ/mol) was found 5 times Conformation 134 ( 70.13 kJ/mol) was found 6 times Conformation 135 ( 70.13 kJ/mol) was found 7 times Conformation 136 ( 70.19 kJ/mol) was found 4 times Conformation 137 ( 70.20 kJ/mol) was found 10 times Conformation 138 ( 70.20 kJ/mol) was found 12 times Conformation 139 ( 70.20 kJ/mol) was found 15 times Conformation 140 ( 70.29 kJ/mol) was found 1 times Conformation 141 ( 70.39 kJ/mol) was found 1 times Conformation 142 ( 70.50 kJ/mol) was found 8 times Conformation 143 ( 70.50 kJ/mol) was found 9 times Conformation 144 ( 70.50 kJ/mol) was found 6 times Conformation 145 ( 70.66 kJ/mol) was found 2 times Conformation 146 ( 70.81 kJ/mol) was found 1 times Conformation 147 ( 70.84 kJ/mol) was found 8 times Conformation 148 ( 70.84 kJ/mol) was found 6 times Conformation 149 ( 70.84 kJ/mol) was found 1 times Conformation 150 ( 71.01 kJ/mol) was found 1 times Conformation 151 ( 71.06 kJ/mol) was found 1 times Conformation 152 ( 71.40 kJ/mol) was found 1 times Conformation 153 ( 71.47 kJ/mol) was found 1 times Conformation 154 ( 71.48 kJ/mol) was found 1 times Conformation 155 ( 71.79 kJ/mol) was found 1 times Conformation 156 ( 72.01 kJ/mol) was found 6 times Conformation 157 ( 72.01 kJ/mol) was found 9 times Conformation 158 ( 72.01 kJ/mol) was found 6 times Conformation 159 ( 72.01 kJ/mol) was found 5 times Conformation 160 ( 72.10 kJ/mol) was found 1 times Conformation 161 ( 72.15 kJ/mol) was found 1 times Conformation 162 ( 72.26 kJ/mol) was found 1 times Conformation 163 ( 72.30 kJ/mol) was found 1 times Conformation 164 ( 72.40 kJ/mol) was found 1 times Conformation 165 ( 72.47 kJ/mol) was found 1 times Conformation 166 ( 72.56 kJ/mol) was found 3 times Conformation 167 ( 72.56 kJ/mol) was found 5 times Conformation 168 ( 72.56 kJ/mol) was found 7 times Conformation 169 ( 72.56 kJ/mol) was found 6 times Conformation 170 ( 72.65 kJ/mol) was found 1 times Conformation 171 ( 72.70 kJ/mol) was found 1 times Conformation 172 ( 73.16 kJ/mol) was found 4 times Conformation 173 ( 73.17 kJ/mol) was found 2 times Conformation 174 ( 73.17 kJ/mol) was found 1 times Conformation 175 ( 73.19 kJ/mol) was found 1 times Conformation 176 ( 73.23 kJ/mol) was found 8 times Conformation 177 ( 73.23 kJ/mol) was found 2 times Conformation 178 ( 73.23 kJ/mol) was found 7 times Conformation 179 ( 73.52 kJ/mol) was found 1 times Conformation 180 ( 73.77 kJ/mol) was found 1 times Conformation 181 ( 74.73 kJ/mol) was found 3 times Conformation 182 ( 74.74 kJ/mol) was found 4 times Conformation 183 ( 74.74 kJ/mol) was found 2 times Conformation 184 ( 74.91 kJ/mol) was found 1 times Conformation 185 ( 74.95 kJ/mol) was found 1 times Conformation 186 ( 75.04 kJ/mol) was found 1 times Conformation 187 ( 75.31 kJ/mol) was found 2 times Conformation 188 ( 75.43 kJ/mol) was found 2 times Conformation 189 ( 75.83 kJ/mol) was found 3 times Conformation 190 ( 75.83 kJ/mol) was found 5 times Conformation 191 ( 75.91 kJ/mol) was found 3 times Conformation 192 ( 76.83 kJ/mol) was found 1 times Conformation 193 ( 76.86 kJ/mol) was found 4 times Conformation 194 ( 76.86 kJ/mol) was found 2 times Conformation 195 ( 76.86 kJ/mol) was found 2 times Conformation 196 ( 77.05 kJ/mol) was found 1 times Conformation 197 ( 77.41 kJ/mol) was found 2 times Conformation 198 ( 77.41 kJ/mol) was found 1 times Conformation 199 ( 77.41 kJ/mol) was found 3 times Conformation 200 ( 77.42 kJ/mol) was found 2 times Conformation 201 ( 78.50 kJ/mol) was found 14 times Conformation 202 ( 78.50 kJ/mol) was found 14 times Conformation 203 ( 78.51 kJ/mol) was found 6 times Conformation 204 ( 78.51 kJ/mol) was found 2 times Conformation 205 ( 78.51 kJ/mol) was found 2 times Conformation 206 ( 78.52 kJ/mol) was found 1 times Conformation 207 ( 79.10 kJ/mol) was found 10 times Conformation 208 ( 79.10 kJ/mol) was found 8 times Conformation 209 ( 79.10 kJ/mol) was found 3 times Conformation 210 ( 79.10 kJ/mol) was found 1 times Conformation 211 ( 79.31 kJ/mol) was found 1 times Conformation 212 ( 79.65 kJ/mol) was found 1 times Conformation 213 ( 79.76 kJ/mol) was found 1 times Conformation 214 ( 80.08 kJ/mol) was found 1 times Conformation 215 ( 80.18 kJ/mol) was found 5 times Conformation 216 ( 80.18 kJ/mol) was found 3 times Conformation 217 ( 80.18 kJ/mol) was found 5 times Conformation 218 ( 80.20 kJ/mol) was found 1 times Conformation 219 ( 80.55 kJ/mol) was found 1 times Conformation 220 ( 80.91 kJ/mol) was found 2 times Conformation 221 ( 80.96 kJ/mol) was found 1 times Conformation 222 ( 81.29 kJ/mol) was found 2 times Conformation 223 ( 82.75 kJ/mol) was found 1 times Conformation 224 ( 82.94 kJ/mol) was found 4 times Conformation 225 ( 82.94 kJ/mol) was found 3 times Conformation 226 ( 82.96 kJ/mol) was found 1 times Conformation 227 ( 83.36 kJ/mol) was found 5 times Conformation 228 ( 83.37 kJ/mol) was found 4 times Conformation 229 ( 83.37 kJ/mol) was found 6 times Conformation 230 ( 83.38 kJ/mol) was found 3 times Conformation 231 ( 83.57 kJ/mol) was found 1 times Conformation 232 ( 83.58 kJ/mol) was found 1 times Conformation 233 ( 83.58 kJ/mol) was found 3 times Conformation 234 ( 83.83 kJ/mol) was found 1 times Conformation 235 ( 83.96 kJ/mol) was found 1 times Conformation 236 ( 83.99 kJ/mol) was found 1 times Conformation 237 ( 84.01 kJ/mol) was found 3 times Conformation 238 ( 84.11 kJ/mol) was found 1 times Conformation 239 ( 84.34 kJ/mol) was found 12 times Conformation 240 ( 84.34 kJ/mol) was found 3 times Conformation 241 ( 84.35 kJ/mol) was found 3 times Conformation 242 ( 84.44 kJ/mol) was found 7 times Conformation 243 ( 84.44 kJ/mol) was found 6 times Conformation 244 ( 84.44 kJ/mol) was found 2 times Conformation 245 ( 84.71 kJ/mol) was found 1 times Conformation 246 ( 85.18 kJ/mol) was found 3 times Conformation 247 ( 85.18 kJ/mol) was found 1 times