[running at reduced cpu priority] JobID: bambam-0-62b48a1d BatchMin V13.6 Build 136128 Starting Time 23-Jun-2022 08:43:30 MacroModel. Copyright Schrodinger, LLC. All rights reserved. Input filename: a-lactose-mc.mae Output filename: a-lactose-mc-out.maegz Atom-type file: /home/mgcf/software-ws/schrodinger/2022-2/mmshare-v5.8/bin/Linux-x86_64/../../data/atom.typ No FFLD_OPLS_PRINT license found. Forcefield parameters will not be revealed. Force field: /home/mgcf/software-ws/schrodinger/2022-2/macromodel-v13.6/bin/Linux-x86_64/../../data/f16.fld Read 45 atoms. Structure name, if any, appears on next line: a-lactose minimized Monte Carlo Multiple Minimum Search requested Quality of Force Field Parameters in Use: Numbers of high, medium and low quality stretch parameters = 46 0 0 Numbers of high, medium and low quality bend parameters = 83 0 0 Numbers of high, medium and low quality torsion parameters = 132 0 0 Interactions examined: 261 of 261 total, including unused params. Stretch total= 46 constrained= 0 Bend total= 83 constrained= 0 linear= 0 Torsion total= 132 constrained= 0 out-of-plane= 0 Nonbonded total= 861 H-bonded= 0 ordinary= 861 Nonbonded cutoffs: CutVdw= 8.00 ; CutEs= 20.0 Solvent file: /home/mgcf/software-ws/schrodinger/2022-2/macromodel-v13.6/bin/Linux-x86_64/../../data/water.slv Block specifies desired NFIELD -- accepting block Starting conjugate gradient minimization. Step 1 New global minimum. E (kJ/mol) = 212.28 Conf 1 E = 212.28 ( 0.042) is unique and stored as structure 1 Search initialized with 1 structures from the input structure file Conf 2 E = 221.50 ( 0.017) is unique and stored as structure 2 Conf 3 E = 230.54 ( 0.045) is unique and stored as structure 3 Step 4 New global minimum. E (kJ/mol) = 196.31 Conf 4 E = 196.31 ( 0.041) is unique and stored as structure 4 Conf 5 E = 196.98 ( 0.044) is unique and stored as structure 5 Conf 6 E = 201.29 ( 0.036) is unique and stored as structure 6 Conf 7 E = 197.75 ( 0.039) is unique and stored as structure 7 Conf 8 E = 197.74 ( 0.030) replaces starting structure 7 Step 9 New global minimum. E (kJ/mol) = 196.31 Conf 9 E = 196.31 ( 0.044) replaces starting structure 4 Conf 10 E = 207.82 ( 0.038) is unique and stored as structure 8 Conf 11 E = 221.49 ( 0.036) rejected by energy Step 12 New global minimum. E (kJ/mol) = 189.30 Conf 12 E = 189.30 ( 0.042) is unique and stored as structure 9 Conf 13 E = 189.31 ( 0.040) rejected by starting structure 9 Step 14 New global minimum. E (kJ/mol) = 171.33 Conf 14 E = 171.33 ( 0.040) is unique and stored as structure 10 Conf 15 E = 171.35 ( 0.032) rejected by starting structure 10 Conf 16 E = 218.34 ( 0.048) rejected by energy Conf 17 E = 171.34 ( 0.046) rejected by starting structure 10 Conf 18 E = 192.00 ( 0.049) is unique and stored as structure 11 Conf 19 E = 189.30 ( 0.049) replaces structure 9 Conf 20 E = 192.00 ( 0.033) replaces starting structure 11 Conf 21 E = 230.69 ( 0.048) rejected by energy Step 22 New global minimum. E (kJ/mol) = 170.86 Conf 22 E = 170.86 ( 0.045) is unique and stored as structure 12 Conf 23 E = 178.21 ( 0.046) is unique and stored as structure 13 Conf 24 E = 212.32 ( 0.050) rejected by energy Step 25 New global minimum. E (kJ/mol) = 170.84 Conf 25 E = 170.84 ( 0.048) replaces starting structure 12 Conf 26 E = 178.21 ( 0.025) replaces starting structure 13 Conf 27 E = 170.86 ( 0.036) rejected by starting structure 12 Conf 28 E = 178.22 ( 0.045) rejected by starting structure 13 Conf 29 E = 187.19 ( 0.047) is unique and stored as structure 14 Conf 30 E = 227.99 ( 0.047) rejected by energy Conf 31 E = 187.18 ( 0.043) replaces starting structure 14 Conf 32 E = 221.36 ( 0.025) rejected by energy Conf 33 E = 178.19 ( 0.033) replaces starting structure 13 Conf 34 E = 192.42 ( 0.047) rejected by energy Conf 35 E = 178.70 ( 0.047) is unique and stored as structure 15 Conf 36 E = 182.56 ( 0.034) is unique and stored as structure 16 Conf 37 E = 199.21 ( 0.036) rejected by energy Conf 38 E = 178.70 ( 0.048) rejected by starting structure 15 Conf 39 E = 181.37 ( 0.049) is unique and stored as structure 17 Conf 40 E = 181.37 ( 0.048) rejected by starting structure 17 Conf 41 E = 225.77 ( 0.027) rejected by energy Conf 42 E = 204.87 ( 0.042) rejected by energy Conf 43 E = 183.29 ( 0.028) is unique and stored as structure 18 Conf 44 E = 190.76 ( 0.034) is unique and stored as structure 19 Conf 45 E = 189.25 ( 0.044) is unique and stored as structure 20 Conf 46 E = 190.89 ( 0.035) is unique and stored as structure 21 Conf 47 E = 232.22 ( 0.045) rejected by energy Conf 48 E = 197.71 ( 0.035) rejected by energy Conf 49 E = 192.00 ( 0.036) rejected by energy Conf 50 E = 261.11 ( 0.044) rejected by energy Conf 51 E = 190.35 ( 0.040) is unique and stored as structure 22 Conf 52 E = 201.68 ( 0.038) rejected by energy Conf 53 E = 190.35 ( 0.028) rejected by starting structure 22 Conf 54 E = 185.42 ( 0.038) is unique and stored as structure 23 Conf 55 E = 186.60 ( 0.041) is unique and stored as structure 24 Conf 56 E = 178.70 ( 0.029) rejected by structure 15 Conf 57 E = 185.42 ( 0.044) replaces starting structure 23 Conf 58 E = 186.61 ( 0.035) rejected by starting structure 24 Conf 59 E = 183.31 ( 0.045) rejected by starting structure 18 Conf 60 E = 242.43 ( 0.030) rejected by energy Conf 61 E = 192.08 ( 0.027) rejected by energy Conf 62 E = 208.45 ( 0.044) rejected by energy Conf 63 E = 190.37 ( 0.033) rejected by starting structure 22 Conf 64 E = 190.75 ( 0.041) replaces starting structure 19 Conf 65 E = 195.72 ( 0.039) rejected by energy Conf 66 E = 177.94 ( 0.045) is unique and stored as structure 25 Conf 67 E = 191.03 ( 0.043) is unique and stored as structure 26 Conf 68 E = 183.82 ( 0.046) is unique and stored as structure 27 Conf 69 E = 228.76 ( 0.047) rejected by energy Conf 70 E = 178.69 ( 0.029) replaces structure 15 Conf 71 E = 183.82 ( 0.037) replaces starting structure 27 Conf 72 E = 191.02 ( 0.039) replaces starting structure 26 Conf 73 E = 234.56 ( 0.046) rejected by energy Conf 74 E = 183.83 ( 0.044) rejected by starting structure 27 Conf 75 E = 183.82 ( 0.048) rejected by structure 27 Conf 76 E = 177.97 ( 0.032) rejected by starting structure 25 Conf 77 E = 245.55 ( 0.045) rejected by energy Conf 78 E = 173.82 ( 0.044) is unique and stored as structure 28 Conf 79 E = 196.72 ( 0.037) rejected by energy Conf 80 E = 176.81 ( 0.042) is unique and stored as structure 29 Conf 81 E = 184.65 ( 0.049) is unique and stored as structure 30 Conf 82 E = 215.56 ( 0.042) rejected by energy Conf 83 E = 176.81 ( 0.026) replaces starting structure 29 Conf 84 E = 184.65 ( 0.049) rejected by starting structure 30 Conf 85 E = 187.17 ( 0.049) is unique and stored as structure 31 Conf 86 E = 206.32 ( 0.033) rejected by energy ENMIN: WARNING: Energy increase at iteration 260; BUFFER-> 0.7500; ALL_NB=.T. ENMIN: Restoring coords and E from Iter= 250 ENMIN: WARNING: Energy increase at iteration 320; BUFFER-> 0.7500; ALL_NB=.T. ENMIN: Restoring coords and E from Iter= 310 Conf 87 E = 197.22 ( 0.039) rejected by energy Conf 88 E = 185.54 ( 0.038) is unique and stored as structure 32 Conf 89 E = 209.84 ( 0.046) rejected by energy Conf 90 E = 219.92 ( 0.047) rejected by energy Conf 91 E = 194.25 ( 0.047) rejected by energy Conf 92 E = 187.63 ( 0.048) is unique and stored as structure 33 Conf 93 E = 226.49 ( 0.028) rejected by energy Conf 94 E = 184.94 ( 0.029) is unique and stored as structure 34 Conf 95 E = 184.94 ( 0.033) rejected by starting structure 34 Conf 96 E = 194.33 ( 0.042) rejected by energy Conf 97 E = 184.94 ( 0.033) replaces starting structure 34 Conf 98 E = 190.22 ( 0.047) is unique and stored as structure 35 Conf 99 E = 217.09 ( 0.040) rejected by energy Conf 100 E = 181.68 ( 0.042) is unique and stored as structure 36 Interim report; processing .tmp file: 27 unique conformations found so far 27 minimized with good convergence Found 3 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 7 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 11 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 27 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Global minimum E = 170.84 found 1 times. 100 steps performed so far, out of 1000 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.49 2.98 5.97 7.10 7.35 7.85 10.53 10.84 11.72 12.45 12.98 No.: 1 1 1 1 1 1 3 1 1 1 1 2 Conf 101 E = 191.02 ( 0.030) rejected by structure 27 Conf 102 E = 173.80 ( 0.021) replaces starting structure 3 Conf 103 E = 171.34 ( 0.048) rejected by starting structure 2 Conf 104 E = 173.34 ( 0.047) is unique and stored as structure 28 Conf 105 E = 200.01 ( 0.040) rejected by energy Conf 106 E = 189.29 ( 0.027) is unique and stored as structure 29 Conf 107 E = 225.02 ( 0.035) rejected by energy Conf 108 E = 171.34 ( 0.042) rejected by starting structure 2 Conf 109 E = 196.63 ( 0.030) rejected by energy Conf 110 E = 181.19 ( 0.040) is unique and stored as structure 30 Conf 111 E = 180.78 ( 0.042) is unique and stored as structure 31 Conf 112 E = 178.20 ( 0.031) rejected by starting structure 6 Conf 113 E = 195.23 ( 0.040) rejected by energy Conf 114 E = 228.80 ( 0.049) rejected by energy Conf 115 E = 170.86 ( 0.042) rejected by starting structure 1 Conf 116 E = 179.26 ( 0.047) is unique and stored as structure 32 Conf 117 E = 207.52 ( 0.048) rejected by energy Conf 118 E = 182.14 ( 0.039) is unique and stored as structure 33 Conf 119 E = 173.08 ( 0.047) is unique and stored as structure 34 Step 120 New global minimum. E (kJ/mol) = 169.35 Conf 120 E = 169.35 ( 0.040) is unique and stored as structure 35 Conf 121 E = 171.07 ( 0.039) is unique and stored as structure 36 Conf 122 E = 179.23 ( 0.050) is unique and stored as structure 37 Conf 123 E = 179.23 ( 0.047) rejected by starting structure 37 Conf 124 E = 171.08 ( 0.050) rejected by starting structure 36 Conf 125 E = 187.80 ( 0.036) is unique and stored as structure 38 Conf 126 E = 198.08 ( 0.045) rejected by energy Conf 127 E = 179.56 ( 0.036) is unique and stored as structure 39 Conf 128 E = 192.65 ( 0.048) rejected by energy Conf 129 E = 178.98 ( 0.042) is unique and stored as structure 40 Conf 130 E = 235.17 ( 0.028) rejected by energy Conf 131 E = 193.24 ( 0.025) rejected by energy Conf 132 E = 183.87 ( 0.040) is unique and stored as structure 41 Conf 133 E = 175.14 ( 0.029) is unique and stored as structure 42 Conf 134 E = 175.11 ( 0.040) replaces starting structure 42 Conf 135 E = 174.41 ( 0.038) is unique and stored as structure 43 Conf 136 E = 239.42 ( 0.037) rejected by energy Conf 137 E = 197.90 ( 0.038) rejected by energy Conf 138 E = 193.10 ( 0.048) rejected by energy Conf 139 E = 217.86 ( 0.046) rejected by energy Conf 140 E = 182.73 ( 0.049) is unique and stored as structure 44 Conf 141 E = 182.73 ( 0.028) rejected by starting structure 44 Conf 142 E = 202.39 ( 0.038) rejected by energy Conf 143 E = 178.99 ( 0.032) rejected by starting structure 40 Conf 144 E = 181.89 ( 0.043) is unique and stored as structure 45 Conf 145 E = 181.87 ( 0.048) replaces starting structure 45 Conf 146 E = 170.07 ( 0.034) is unique and stored as structure 46 Conf 147 E = 192.37 ( 0.046) rejected by energy Conf 148 E = 210.28 ( 0.039) rejected by energy Conf 149 E = 170.06 ( 0.025) replaces starting structure 46 Conf 150 E = 179.55 ( 0.049) replaces starting structure 39 Conf 151 E = 178.18 ( 0.045) is unique and stored as structure 47 Conf 152 E = 190.14 ( 0.032) is unique and stored as structure 48 Conf 153 E = 190.14 ( 0.039) rejected by starting structure 48 Conf 154 E = 214.01 ( 0.040) rejected by energy Conf 155 E = 182.27 ( 0.046) is unique and stored as structure 49 Conf 156 E = 258.68 ( 0.040) rejected by energy Conf 157 E = 200.71 ( 0.027) rejected by energy Conf 158 E = 178.18 ( 0.042) rejected by starting structure 47 Conf 159 E = 245.16 ( 0.044) rejected by energy Conf 160 E = 180.62 ( 0.041) is unique and stored as structure 50 Conf 161 E = 243.92 ( 0.028) rejected by energy Conf 162 E = 180.62 ( 0.044) rejected by starting structure 50 Conf 163 E = 183.50 ( 0.033) is unique and stored as structure 51 Conf 164 E = 189.73 ( 0.044) is unique and stored as structure 52 Conf 165 E = 189.73 ( 0.045) replaces starting structure 52 Conf 166 E = 186.06 ( 0.048) is unique and stored as structure 53 Conf 167 E = 193.67 ( 0.032) rejected by energy Conf 168 E = 195.02 ( 0.043) rejected by energy Conf 169 E = 233.33 ( 0.043) rejected by energy Conf 170 E = 181.17 ( 0.049) is unique and stored as structure 54 Conf 171 E = 235.77 ( 0.038) rejected by energy Conf 172 E = 183.50 ( 0.038) replaces structure 51 Conf 173 E = 186.53 ( 0.030) is unique and stored as structure 55 Conf 174 E = 200.75 ( 0.041) rejected by energy Conf 175 E = 186.53 ( 0.042) rejected by starting structure 55 Conf 176 E = 176.22 ( 0.043) is unique and stored as structure 56 Conf 177 E = 194.82 ( 0.032) rejected by energy Conf 178 E = 187.91 ( 0.041) is unique and stored as structure 57 Conf 179 E = 187.90 ( 0.026) replaces starting structure 57 Conf 180 E = 196.31 ( 0.047) rejected by energy Conf 181 E = 176.23 ( 0.018) rejected by starting structure 56 Conf 182 E = 190.75 ( 0.040) rejected by energy Conf 183 E = 177.41 ( 0.042) is unique and stored as structure 58 Conf 184 E = 175.94 ( 0.039) is unique and stored as structure 59 Conf 185 E = 229.24 ( 0.041) rejected by energy Conf 186 E = 202.23 ( 0.039) rejected by energy Conf 187 E = 180.40 ( 0.049) is unique and stored as structure 60 Conf 188 E = 183.00 ( 0.031) is unique and stored as structure 61 Conf 189 E = 183.00 ( 0.037) rejected by starting structure 61 Conf 190 E = 173.40 ( 0.037) is unique and stored as structure 62 Conf 191 E = 173.41 ( 0.045) rejected by starting structure 62 Conf 192 E = 173.40 ( 0.029) rejected by starting structure 62 Conf 193 E = 204.34 ( 0.028) rejected by energy Conf 194 E = 171.37 ( 0.037) is unique and stored as structure 63 Conf 195 E = 211.76 ( 0.047) rejected by energy Conf 196 E = 182.72 ( 0.045) is unique and stored as structure 64 Conf 197 E = 172.91 ( 0.041) is unique and stored as structure 65 Conf 198 E = 172.93 ( 0.046) rejected by starting structure 65 Conf 199 E = 186.65 ( 0.048) is unique and stored as structure 66 Conf 200 E = 240.21 ( 0.021) rejected by energy Interim report; processing .tmp file: 63 unique conformations found so far 63 minimized with good convergence Found 10 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 17 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 33 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 62 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 63 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 169.35 found 1 times. 200 steps performed so far, out of 1000 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.71 1.49 1.73 1.98 2.02 3.56 3.73 3.99 4.06 4.45 5.06 No.: 1 1 1 1 1 1 1 1 1 1 1 1 Conf 201 E = 190.37 ( 0.024) rejected by energy Conf 202 E = 182.72 ( 0.028) replaces starting structure 38 Conf 203 E = 174.02 ( 0.047) is unique and stored as structure 64 Conf 204 E = 178.69 ( 0.049) rejected by structure 21 Conf 205 E = 191.30 ( 0.048) rejected by energy Conf 206 E = 194.10 ( 0.047) rejected by energy Conf 207 E = 189.23 ( 0.040) replaces starting structure 57 Conf 208 E = 200.06 ( 0.045) rejected by energy Conf 209 E = 192.96 ( 0.044) rejected by energy Conf 210 E = 189.74 ( 0.047) rejected by starting structure 60 Conf 211 E = 203.57 ( 0.028) rejected by energy Conf 212 E = 226.91 ( 0.047) rejected by energy Conf 213 E = 171.06 ( 0.043) replaces starting structure 4 Conf 214 E = 171.33 ( 0.046) replaces starting structure 5 Conf 215 E = 171.36 ( 0.042) replaces starting structure 6 Conf 216 E = 175.46 ( 0.044) is unique and stored as structure 65 Conf 217 E = 175.46 ( 0.043) replaces starting structure 65 Conf 218 E = 173.07 ( 0.041) replaces starting structure 8 Conf 219 E = 184.66 ( 0.047) rejected by structure 44 Conf 220 E = 174.02 ( 0.030) rejected by starting structure 64 Conf 221 E = 201.48 ( 0.040) rejected by energy Conf 222 E = 177.95 ( 0.046) rejected by starting structure 18 Conf 223 E = 192.78 ( 0.049) rejected by energy Conf 224 E = 181.02 ( 0.047) is unique and stored as structure 66 Conf 225 E = 181.02 ( 0.034) rejected by starting structure 66 Conf 226 E = 192.64 ( 0.048) rejected by energy Conf 227 E = 178.21 ( 0.046) rejected by structure 20 Conf 228 E = 187.68 ( 0.048) is unique and stored as structure 67 Conf 229 E = 178.05 ( 0.037) is unique and stored as structure 68 Conf 230 E = 178.06 ( 0.032) rejected by starting structure 68 Conf 231 E = 178.04 ( 0.033) replaces starting structure 68 Conf 232 E = 205.67 ( 0.049) rejected by energy Conf 233 E = 178.04 ( 0.038) replaces starting structure 68 Conf 234 E = 201.31 ( 0.035) rejected by energy Conf 235 E = 181.71 ( 0.050) is unique and stored as structure 69 Conf 236 E = 182.57 ( 0.030) is unique and stored as structure 70 Conf 237 E = 182.57 ( 0.040) rejected by starting structure 70 Conf 238 E = 181.70 ( 0.031) replaces starting structure 69 Conf 239 E = 182.56 ( 0.039) replaces starting structure 70 Conf 240 E = 181.71 ( 0.043) rejected by starting structure 69 Conf 241 E = 185.21 ( 0.031) is unique and stored as structure 71 Conf 242 E = 185.21 ( 0.019) rejected by starting structure 71 Conf 243 E = 203.49 ( 0.038) rejected by energy Conf 244 E = 180.88 ( 0.038) is unique and stored as structure 72 Conf 245 E = 181.44 ( 0.045) is unique and stored as structure 73 Conf 246 E = 222.48 ( 0.048) rejected by energy Conf 247 E = 180.88 ( 0.048) replaces starting structure 72 Conf 248 E = 182.71 ( 0.036) is unique and stored as structure 74 Conf 249 E = 221.24 ( 0.027) rejected by energy Conf 250 E = 221.65 ( 0.049) rejected by energy Conf 251 E = 202.65 ( 0.035) rejected by energy Conf 252 E = 178.97 ( 0.033) is unique and stored as structure 75 Conf 253 E = 171.73 ( 0.023) is unique and stored as structure 76 Conf 254 E = 171.73 ( 0.037) rejected by starting structure 76 Conf 255 E = 171.73 ( 0.021) rejected by starting structure 76 Conf 256 E = 176.56 ( 0.039) is unique and stored as structure 77 Conf 257 E = 195.03 ( 0.044) rejected by energy Conf 258 E = 193.21 ( 0.040) rejected by energy Conf 259 E = 173.59 ( 0.037) is unique and stored as structure 78 Conf 260 E = 173.59 ( 0.047) rejected by starting structure 78 Conf 261 E = 176.41 ( 0.039) is unique and stored as structure 79 Conf 262 E = 188.75 ( 0.038) is unique and stored as structure 80 Conf 263 E = 192.01 ( 0.037) rejected by energy Conf 264 E = 210.47 ( 0.050) rejected by energy Conf 265 E = 188.75 ( 0.049) replaces starting structure 80 Conf 266 E = 173.59 ( 0.026) rejected by starting structure 78 Conf 267 E = 215.32 ( 0.047) rejected by energy Conf 268 E = 176.53 ( 0.047) replaces starting structure 77 Conf 269 E = 216.64 ( 0.042) rejected by energy Conf 270 E = 178.39 ( 0.037) is unique and stored as structure 81 Conf 271 E = 178.39 ( 0.034) rejected by starting structure 81 Conf 272 E = 190.87 ( 0.026) rejected by energy ENMIN: WARNING: Energy increase at iteration 620; BUFFER-> 0.7500; ALL_NB=.T. ENMIN: Restoring coords and E from Iter= 610 Conf 273 E = 227.83 ( 0.270) rejected by energy Conf 274 E = 185.69 ( 0.050) is unique and stored as structure 82 Conf 275 E = 193.49 ( 0.043) rejected by energy Conf 276 E = 200.25 ( 0.047) rejected by energy Conf 277 E = 199.62 ( 0.050) rejected by energy Conf 278 E = 174.83 ( 0.049) is unique and stored as structure 83 Conf 279 E = 173.57 ( 0.046) replaces structure 78 Conf 280 E = 178.27 ( 0.049) is unique and stored as structure 84 Conf 281 E = 178.27 ( 0.047) rejected by starting structure 84 Conf 282 E = 178.27 ( 0.048) rejected by starting structure 84 Conf 283 E = 195.60 ( 0.040) rejected by energy Conf 284 E = 178.26 ( 0.046) replaces starting structure 84 Conf 285 E = 173.58 ( 0.036) rejected by starting structure 78 Conf 286 E = 174.10 ( 0.048) is unique and stored as structure 85 Conf 287 E = 253.96 ( 0.038) rejected by energy Conf 288 E = 176.49 ( 0.039) is unique and stored as structure 86 Conf 289 E = 186.88 ( 0.049) is unique and stored as structure 87 Conf 290 E = 174.80 ( 0.045) is unique and stored as structure 88 Conf 291 E = 195.58 ( 0.038) rejected by energy Conf 292 E = 196.08 ( 0.038) rejected by energy Conf 293 E = 176.50 ( 0.043) rejected by starting structure 86 Conf 294 E = 206.40 ( 0.035) rejected by energy Conf 295 E = 174.12 ( 0.048) rejected by starting structure 85 Conf 296 E = 201.28 ( 0.024) rejected by energy Conf 297 E = 195.29 ( 0.034) rejected by energy Conf 298 E = 205.28 ( 0.037) rejected by energy Conf 299 E = 176.50 ( 0.038) rejected by structure 86 Conf 300 E = 203.30 ( 0.037) rejected by energy Interim report; processing .tmp file: 88 unique conformations found so far 88 minimized with good convergence Found 11 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 27 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 51 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 87 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 88 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 169.35 found 1 times. 300 steps performed so far, out of 1000 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.71 1.49 1.72 1.98 2.01 2.38 3.56 3.72 3.99 4.06 4.22 No.: 1 1 1 1 1 1 1 1 1 1 1 2 Conf 301 E = 190.37 ( 0.024) rejected by energy Conf 302 E = 193.47 ( 0.042) rejected by energy Conf 303 E = 176.01 ( 0.048) is unique and stored as structure 89 Conf 304 E = 175.99 ( 0.040) replaces starting structure 89 Conf 305 E = 174.77 ( 0.040) is unique and stored as structure 90 Conf 306 E = 175.27 ( 0.047) is unique and stored as structure 91 Conf 307 E = 175.27 ( 0.036) rejected by starting structure 91 Conf 308 E = 189.29 ( 0.031) is unique and stored as structure 92 Conf 309 E = 189.29 ( 0.036) replaces starting structure 92 Conf 310 E = 194.67 ( 0.045) rejected by energy Conf 311 E = 174.76 ( 0.029) replaces structure 90 Conf 312 E = 187.22 ( 0.049) is unique and stored as structure 93 Conf 313 E = 184.90 ( 0.046) is unique and stored as structure 94 Conf 314 E = 187.66 ( 0.040) is unique and stored as structure 95 Conf 315 E = 255.23 ( 0.046) rejected by energy Conf 316 E = 195.83 ( 0.046) rejected by energy Conf 317 E = 244.12 ( 0.038) rejected by energy Conf 318 E = 187.65 ( 0.045) replaces starting structure 95 Conf 319 E = 198.68 ( 0.040) rejected by energy Conf 320 E = 176.71 ( 0.029) is unique and stored as structure 96 Conf 321 E = 179.46 ( 0.039) is unique and stored as structure 97 Conf 322 E = 181.93 ( 0.034) is unique and stored as structure 98 Conf 323 E = 189.13 ( 0.039) is unique and stored as structure 99 Conf 324 E = 189.15 ( 0.048) rejected by starting structure 99 Conf 325 E = 176.71 ( 0.037) rejected by starting structure 96 Conf 326 E = 194.44 ( 0.040) rejected by energy Conf 327 E = 215.82 ( 0.046) rejected by energy Conf 328 E = 198.93 ( 0.049) rejected by energy Conf 329 E = 179.43 ( 0.038) replaces structure 97 Conf 330 E = 174.81 ( 0.027) is unique and stored as structure 100 Conf 331 E = 180.98 ( 0.048) is unique and stored as structure 101 Conf 332 E = 177.88 ( 0.049) is unique and stored as structure 102 Conf 333 E = 177.67 ( 0.049) is unique and stored as structure 103 Conf 334 E = 181.65 ( 0.034) is unique and stored as structure 104 Conf 335 E = 177.67 ( 0.039) rejected by structure 103 Conf 336 E = 195.13 ( 0.035) rejected by energy Conf 337 E = 174.61 ( 0.044) is unique and stored as structure 105 Conf 338 E = 177.65 ( 0.037) replaces structure 103 Conf 339 E = 175.27 ( 0.048) is unique and stored as structure 106 Conf 340 E = 196.44 ( 0.039) rejected by energy Conf 341 E = 211.36 ( 0.038) rejected by energy Conf 342 E = 177.87 ( 0.040) replaces starting structure 102 Conf 343 E = 206.12 ( 0.049) rejected by energy Conf 344 E = 228.14 ( 0.046) rejected by energy Conf 345 E = 195.70 ( 0.030) rejected by energy Conf 346 E = 176.39 ( 0.037) is unique and stored as structure 107 Conf 347 E = 176.39 ( 0.032) rejected by starting structure 107 Conf 348 E = 179.11 ( 0.040) is unique and stored as structure 108 Conf 349 E = 186.59 ( 0.039) is unique and stored as structure 109 Conf 350 E = 186.60 ( 0.029) rejected by starting structure 109 Conf 351 E = 208.26 ( 0.049) rejected by energy Conf 352 E = 197.21 ( 0.030) rejected by energy Conf 353 E = 179.56 ( 0.050) rejected by structure 39 Conf 354 E = 176.40 ( 0.044) rejected by starting structure 107 Conf 355 E = 230.34 ( 0.040) rejected by energy Conf 356 E = 184.40 ( 0.046) is unique and stored as structure 110 Conf 357 E = 174.45 ( 0.028) is unique and stored as structure 111 Conf 358 E = 174.45 ( 0.025) rejected by starting structure 111 Conf 359 E = 189.82 ( 0.040) is unique and stored as structure 112 Conf 360 E = 187.00 ( 0.048) is unique and stored as structure 113 Conf 361 E = 187.00 ( 0.049) replaces starting structure 113 Conf 362 E = 174.47 ( 0.039) rejected by structure 111 Conf 363 E = 205.40 ( 0.048) rejected by energy Conf 364 E = 195.15 ( 0.042) rejected by energy Conf 365 E = 223.76 ( 0.037) rejected by energy Conf 366 E = 176.74 ( 0.040) is unique and stored as structure 114 Conf 367 E = 173.66 ( 0.044) is unique and stored as structure 115 Conf 368 E = 190.76 ( 0.041) rejected by energy Conf 369 E = 173.66 ( 0.048) rejected by starting structure 115 Conf 370 E = 191.14 ( 0.038) rejected by energy Conf 371 E = 173.67 ( 0.033) rejected by starting structure 115 Conf 372 E = 176.74 ( 0.028) replaces starting structure 114 Conf 373 E = 181.28 ( 0.042) is unique and stored as structure 116 Conf 374 E = 242.28 ( 0.046) rejected by energy Conf 375 E = 177.92 ( 0.039) is unique and stored as structure 117 Conf 376 E = 195.91 ( 0.044) rejected by energy Conf 377 E = 209.95 ( 0.048) rejected by energy Conf 378 E = 187.01 ( 0.032) is unique and stored as structure 118 Conf 379 E = 187.04 ( 0.038) rejected by starting structure 118 Conf 380 E = 187.39 ( 0.034) is unique and stored as structure 119 Conf 381 E = 187.39 ( 0.043) rejected by starting structure 119 Conf 382 E = 187.38 ( 0.045) replaces starting structure 119 Conf 383 E = 181.27 ( 0.043) replaces starting structure 116 Conf 384 E = 178.61 ( 0.030) is unique and stored as structure 120 Conf 385 E = 230.70 ( 0.047) rejected by energy Conf 386 E = 194.02 ( 0.048) rejected by energy Conf 387 E = 181.65 ( 0.048) rejected by structure 104 Conf 388 E = 191.43 ( 0.038) rejected by energy Conf 389 E = 184.41 ( 0.045) rejected by starting structure 110 Conf 390 E = 184.90 ( 0.039) rejected by starting structure 94 Conf 391 E = 186.59 ( 0.040) rejected by starting structure 109 Conf 392 E = 200.21 ( 0.049) rejected by energy Conf 393 E = 187.00 ( 0.045) replaces starting structure 118 Conf 394 E = 187.24 ( 0.041) rejected by starting structure 93 Conf 395 E = 185.89 ( 0.049) is unique and stored as structure 121 Conf 396 E = 198.63 ( 0.034) rejected by energy Conf 397 E = 179.27 ( 0.043) is unique and stored as structure 122 Conf 398 E = 179.28 ( 0.038) rejected by starting structure 122 Conf 399 E = 179.28 ( 0.043) rejected by starting structure 122 Conf 400 E = 181.74 ( 0.044) is unique and stored as structure 123 Interim report; processing .tmp file: 123 unique conformations found so far 123 minimized with good convergence Found 11 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 39 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 73 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 122 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 123 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 169.35 found 1 times. 400 steps performed so far, out of 1000 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.71 1.49 1.72 1.98 2.01 2.38 3.56 3.72 3.99 4.06 4.22 No.: 1 1 1 1 1 1 1 1 1 1 1 2 Conf 401 E = 190.37 ( 0.024) rejected by energy Conf 402 E = 202.08 ( 0.019) rejected by energy Conf 403 E = 189.25 ( 0.027) rejected by structure 115 Conf 404 E = 185.40 ( 0.029) replaces starting structure 92 Conf 405 E = 185.90 ( 0.043) rejected by starting structure 95 Conf 406 E = 184.36 ( 0.037) is unique and stored as structure 124 Conf 407 E = 184.35 ( 0.044) replaces starting structure 124 Conf 408 E = 192.80 ( 0.039) rejected by energy Conf 409 E = 194.83 ( 0.050) rejected by energy Conf 410 E = 221.89 ( 0.048) rejected by energy Conf 411 E = 192.88 ( 0.027) rejected by energy Conf 412 E = 191.39 ( 0.047) rejected by energy Conf 413 E = 188.88 ( 0.047) is unique and stored as structure 125 Conf 414 E = 191.56 ( 0.041) rejected by energy Conf 415 E = 198.51 ( 0.038) rejected by energy Conf 416 E = 227.48 ( 0.045) rejected by energy Conf 417 E = 209.21 ( 0.038) rejected by energy Conf 418 E = 172.95 ( 0.042) is unique and stored as structure 126 Conf 419 E = 185.97 ( 0.034) is unique and stored as structure 127 Conf 420 E = 251.02 ( 0.043) rejected by energy Conf 421 E = 172.94 ( 0.045) replaces starting structure 126 Conf 422 E = 218.78 ( 0.026) rejected by energy Conf 423 E = 183.45 ( 0.049) is unique and stored as structure 128 Conf 424 E = 186.44 ( 0.036) is unique and stored as structure 129 Conf 425 E = 207.19 ( 0.030) rejected by energy Conf 426 E = 172.68 ( 0.041) is unique and stored as structure 130 Conf 427 E = 186.01 ( 0.035) is unique and stored as structure 131 Conf 428 E = 185.99 ( 0.040) replaces starting structure 131 Conf 429 E = 175.79 ( 0.035) is unique and stored as structure 132 Conf 430 E = 180.77 ( 0.041) is unique and stored as structure 133 Conf 431 E = 185.09 ( 0.042) is unique and stored as structure 134 Conf 432 E = 185.09 ( 0.032) replaces starting structure 134 Conf 433 E = 175.79 ( 0.039) replaces starting structure 132 Conf 434 E = 185.09 ( 0.049) replaces structure 134 Conf 435 E = 262.29 ( 0.039) rejected by energy Conf 436 E = 232.09 ( 0.049) rejected by energy Conf 437 E = 197.72 ( 0.036) rejected by energy Conf 438 E = 200.23 ( 0.029) rejected by energy Conf 439 E = 172.67 ( 0.048) replaces structure 130 Conf 440 E = 193.93 ( 0.039) rejected by energy Conf 441 E = 222.74 ( 0.031) rejected by energy Conf 442 E = 193.78 ( 0.037) rejected by energy Conf 443 E = 185.81 ( 0.044) is unique and stored as structure 135 Conf 444 E = 191.49 ( 0.043) rejected by energy Conf 445 E = 185.80 ( 0.030) replaces starting structure 135 Conf 446 E = 206.44 ( 0.021) rejected by energy Conf 447 E = 186.00 ( 0.038) rejected by starting structure 131 Conf 448 E = 189.68 ( 0.035) is unique and stored as structure 136 Conf 449 E = 224.29 ( 0.047) rejected by energy Conf 450 E = 189.69 ( 0.044) rejected by starting structure 136 Conf 451 E = 189.69 ( 0.033) rejected by starting structure 136 Conf 452 E = 181.10 ( 0.049) is unique and stored as structure 137 Step 453 New global minimum. E (kJ/mol) = 169.35 Conf 453 E = 169.35 ( 0.034) replaces structure 1 Conf 454 E = 212.23 ( 0.044) rejected by energy Conf 455 E = 178.43 ( 0.045) is unique and stored as structure 138 Conf 456 E = 197.85 ( 0.036) rejected by energy Conf 457 E = 178.43 ( 0.041) replaces starting structure 138 Conf 458 E = 170.28 ( 0.041) is unique and stored as structure 139 Step 459 New global minimum. E (kJ/mol) = 166.68 Conf 459 E = 166.68 ( 0.039) is unique and stored as structure 140 Conf 460 E = 167.43 ( 0.047) is unique and stored as structure 141 Conf 461 E = 166.83 ( 0.050) is unique and stored as structure 142 Conf 462 E = 224.92 ( 0.044) rejected by energy Conf 463 E = 169.36 ( 0.036) rejected by structure 1 Conf 464 E = 197.39 ( 0.043) rejected by energy Conf 465 E = 203.11 ( 0.046) rejected by energy Conf 466 E = 170.28 ( 0.048) rejected by starting structure 139 Conf 467 E = 221.15 ( 0.042) rejected by energy Conf 468 E = 175.51 ( 0.039) is unique and stored as structure 143 Conf 469 E = 174.84 ( 0.045) is unique and stored as structure 144 Conf 470 E = 169.74 ( 0.034) is unique and stored as structure 145 Conf 471 E = 169.76 ( 0.037) rejected by starting structure 145 Conf 472 E = 179.56 ( 0.041) is unique and stored as structure 146 Conf 473 E = 199.40 ( 0.031) rejected by energy Conf 474 E = 166.70 ( 0.040) rejected by structure 140 Step 475 New global minimum. E (kJ/mol) = 165.14 Conf 475 E = 165.14 ( 0.026) is unique and stored as structure 147 Conf 476 E = 186.37 ( 0.037) rejected by energy Conf 477 E = 200.60 ( 0.041) rejected by energy Conf 478 E = 179.54 ( 0.049) replaces starting structure 146 Conf 479 E = 165.14 ( 0.037) rejected by starting structure 147 Conf 480 E = 166.69 ( 0.035) rejected by structure 140 Conf 481 E = 199.78 ( 0.029) rejected by energy Conf 482 E = 179.55 ( 0.037) rejected by structure 57 Conf 483 E = 181.70 ( 0.047) is unique and stored as structure 148 Conf 484 E = 181.69 ( 0.026) replaces starting structure 148 Conf 485 E = 203.99 ( 0.035) rejected by energy Conf 486 E = 178.16 ( 0.036) replaces structure 44 Conf 487 E = 172.70 ( 0.030) is unique and stored as structure 149 Conf 488 E = 220.42 ( 0.042) rejected by energy Conf 489 E = 205.92 ( 0.047) rejected by energy Conf 490 E = 196.49 ( 0.031) rejected by energy Conf 491 E = 202.03 ( 0.030) rejected by energy Conf 492 E = 165.14 ( 0.036) rejected by starting structure 147 Conf 493 E = 210.37 ( 0.026) rejected by energy Conf 494 E = 197.75 ( 0.050) rejected by energy Conf 495 E = 167.44 ( 0.050) rejected by starting structure 141 Conf 496 E = 182.51 ( 0.047) is unique and stored as structure 150 Conf 497 E = 182.51 ( 0.034) rejected by starting structure 150 Conf 498 E = 169.35 ( 0.025) rejected by structure 1 Conf 499 E = 192.94 ( 0.045) rejected by energy Conf 500 E = 170.29 ( 0.050) rejected by starting structure 139 Interim report; processing .tmp file: 120 unique conformations found so far 120 minimized with good convergence Found 4 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 20 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 51 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 119 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 120 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 165.14 found 1 times. 500 steps performed so far, out of 1000 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 1.55 1.69 2.30 4.21 4.60 4.92 5.14 5.70 5.93 6.19 6.23 No.: 1 3 1 1 4 1 1 1 1 1 1 1 Conf 501 E = 186.06 ( 0.019) replaces structure 120 Conf 502 E = 174.80 ( 0.028) rejected by starting structure 30 Conf 503 E = 193.39 ( 0.050) rejected by energy Conf 504 E = 174.84 ( 0.045) rejected by starting structure 32 Conf 505 E = 174.86 ( 0.050) rejected by starting structure 33 Conf 506 E = 183.94 ( 0.050) is unique and stored as structure 121 Conf 507 E = 175.26 ( 0.043) replaces starting structure 36 Conf 508 E = 179.28 ( 0.043) is unique and stored as structure 122 Conf 509 E = 166.84 ( 0.037) rejected by structure 3 Conf 510 E = 175.79 ( 0.042) rejected by starting structure 39 Conf 511 E = 179.48 ( 0.038) is unique and stored as structure 123 Conf 512 E = 208.63 ( 0.044) rejected by energy Conf 513 E = 189.63 ( 0.043) rejected by energy Conf 514 E = 205.83 ( 0.036) rejected by energy Conf 515 E = 205.13 ( 0.028) rejected by energy Conf 516 E = 174.03 ( 0.043) rejected by structure 24 Conf 517 E = 192.69 ( 0.049) rejected by energy Conf 518 E = 179.43 ( 0.038) replaces structure 69 Conf 519 E = 176.75 ( 0.040) rejected by starting structure 48 Conf 520 E = 176.82 ( 0.044) rejected by starting structure 49 Conf 521 E = 175.95 ( 0.048) rejected by structure 40 Conf 522 E = 181.02 ( 0.038) is unique and stored as structure 124 Conf 523 E = 207.81 ( 0.041) rejected by energy Conf 524 E = 266.86 ( 0.045) rejected by energy Conf 525 E = 177.96 ( 0.042) rejected by starting structure 54 Conf 526 E = 183.14 ( 0.049) is unique and stored as structure 125 Conf 527 E = 170.08 ( 0.033) rejected by structure 7 Conf 528 E = 178.22 ( 0.043) rejected by starting structure 57 Conf 529 E = 178.25 ( 0.039) replaces starting structure 58 Conf 530 E = 183.24 ( 0.032) is unique and stored as structure 126 Conf 531 E = 181.74 ( 0.035) is unique and stored as structure 127 Conf 532 E = 182.98 ( 0.029) is unique and stored as structure 128 Conf 533 E = 173.81 ( 0.034) rejected by structure 23 Conf 534 E = 193.54 ( 0.034) rejected by energy Conf 535 E = 173.69 ( 0.050) is unique and stored as structure 129 Conf 536 E = 179.23 ( 0.047) is unique and stored as structure 130 Conf 537 E = 181.95 ( 0.044) is unique and stored as structure 131 Conf 538 E = 179.28 ( 0.040) rejected by starting structure 122 Conf 539 E = 179.44 ( 0.036) rejected by starting structure 69 Conf 540 E = 175.52 ( 0.044) is unique and stored as structure 132 Conf 541 E = 192.63 ( 0.048) rejected by energy Conf 542 E = 179.57 ( 0.040) rejected by starting structure 70 Conf 543 E = 179.56 ( 0.045) rejected by starting structure 71 Conf 544 E = 180.41 ( 0.026) rejected by starting structure 72 Conf 545 E = 187.71 ( 0.039) rejected by energy Conf 546 E = 181.98 ( 0.041) is unique and stored as structure 133 Conf 547 E = 195.95 ( 0.032) rejected by energy Conf 548 E = 180.99 ( 0.038) rejected by starting structure 77 Conf 549 E = 190.64 ( 0.030) rejected by energy Conf 550 E = 181.10 ( 0.038) rejected by starting structure 79 Conf 551 E = 183.09 ( 0.041) is unique and stored as structure 134 Conf 552 E = 202.05 ( 0.042) rejected by energy Conf 553 E = 220.07 ( 0.046) rejected by energy Conf 554 E = 210.73 ( 0.041) rejected by energy Conf 555 E = 181.69 ( 0.046) rejected by starting structure 86 Conf 556 E = 181.69 ( 0.048) replaces starting structure 87 Conf 557 E = 189.18 ( 0.044) rejected by energy Conf 558 E = 190.94 ( 0.037) rejected by energy Conf 559 E = 173.69 ( 0.037) replaces structure 129 Conf 560 E = 183.84 ( 0.035) rejected by structure 104 Conf 561 E = 174.03 ( 0.034) rejected by structure 24 Conf 562 E = 213.85 ( 0.030) rejected by energy Conf 563 E = 192.48 ( 0.020) rejected by energy Conf 564 E = 199.78 ( 0.035) rejected by energy Conf 565 E = 190.74 ( 0.045) rejected by energy Conf 566 E = 190.46 ( 0.034) rejected by energy Conf 567 E = 185.99 ( 0.034) is unique and stored as structure 135 Conf 568 E = 196.08 ( 0.040) rejected by energy Conf 569 E = 189.00 ( 0.043) rejected by energy Conf 570 E = 186.92 ( 0.046) rejected by energy Conf 571 E = 173.83 ( 0.043) is unique and stored as structure 136 Conf 572 E = 173.82 ( 0.046) replaces starting structure 136 Conf 573 E = 183.00 ( 0.027) replaces starting structure 100 Conf 574 E = 183.09 ( 0.042) rejected by starting structure 134 Conf 575 E = 183.14 ( 0.049) rejected by starting structure 125 Conf 576 E = 177.76 ( 0.046) is unique and stored as structure 137 Conf 577 E = 181.37 ( 0.046) is unique and stored as structure 138 Conf 578 E = 209.73 ( 0.034) rejected by energy Conf 579 E = 226.75 ( 0.044) rejected by energy Conf 580 E = 239.09 ( 0.037) rejected by energy Conf 581 E = 197.77 ( 0.048) rejected by energy Conf 582 E = 180.77 ( 0.029) replaces structure 75 Conf 583 E = 169.70 ( 0.049) is unique and stored as structure 139 Conf 584 E = 199.35 ( 0.048) rejected by energy Conf 585 E = 244.50 ( 0.035) rejected by energy Conf 586 E = 191.97 ( 0.042) rejected by energy Conf 587 E = 219.01 ( 0.045) rejected by energy Conf 588 E = 184.90 ( 0.046) rejected by starting structure 109 Conf 589 E = 182.00 ( 0.049) is unique and stored as structure 140 Conf 590 E = 206.67 ( 0.039) rejected by energy Conf 591 E = 226.09 ( 0.048) rejected by energy Conf 592 E = 185.41 ( 0.044) rejected by starting structure 113 Conf 593 E = 185.54 ( 0.044) rejected by starting structure 114 Conf 594 E = 173.68 ( 0.043) rejected by structure 22 Conf 595 E = 202.10 ( 0.040) rejected by energy Conf 596 E = 185.91 ( 0.044) rejected by starting structure 117 Conf 597 E = 192.59 ( 0.046) rejected by energy Conf 598 E = 197.42 ( 0.037) rejected by energy Conf 599 E = 182.56 ( 0.049) rejected by structure 96 Conf 600 E = 227.92 ( 0.043) rejected by energy Interim report; processing .tmp file: 140 unique conformations found so far 140 minimized with good convergence Found 4 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 21 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 55 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 139 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 140 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 165.14 found 1 times. 600 steps performed so far, out of 1000 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 1.55 1.69 2.30 4.21 4.57 4.60 4.92 5.14 5.70 5.93 6.19 No.: 1 3 2 1 4 1 1 2 1 1 1 1 Conf 601 E = 186.06 ( 0.014) replaces structure 140 Conf 602 E = 180.59 ( 0.036) is unique and stored as structure 141 Conf 603 E = 166.83 ( 0.032) rejected by starting structure 3 Conf 604 E = 190.90 ( 0.042) rejected by energy Conf 605 E = 169.71 ( 0.035) is unique and stored as structure 142 Conf 606 E = 196.21 ( 0.046) rejected by energy Conf 607 E = 169.72 ( 0.048) rejected by starting structure 142 Conf 608 E = 174.18 ( 0.047) is unique and stored as structure 143 Conf 609 E = 174.18 ( 0.047) rejected by starting structure 143 Conf 610 E = 187.25 ( 0.032) rejected by energy Conf 611 E = 174.13 ( 0.043) is unique and stored as structure 144 Conf 612 E = 174.12 ( 0.044) replaces starting structure 144 Conf 613 E = 181.02 ( 0.041) rejected by structure 86 Conf 614 E = 178.62 ( 0.036) is unique and stored as structure 145 Conf 615 E = 171.35 ( 0.039) rejected by starting structure 12 Conf 616 E = 205.93 ( 0.050) rejected by energy Conf 617 E = 172.90 ( 0.050) replaces structure 17 Conf 618 E = 176.69 ( 0.046) is unique and stored as structure 146 Conf 619 E = 190.68 ( 0.038) rejected by energy Conf 620 E = 198.52 ( 0.039) rejected by energy Conf 621 E = 234.50 ( 0.034) rejected by energy Conf 622 E = 195.29 ( 0.046) rejected by energy Conf 623 E = 173.74 ( 0.035) is unique and stored as structure 147 Conf 624 E = 172.57 ( 0.041) is unique and stored as structure 148 Conf 625 E = 170.42 ( 0.043) is unique and stored as structure 149 Conf 626 E = 166.69 ( 0.048) rejected by structure 2 Conf 627 E = 190.68 ( 0.038) rejected by energy Conf 628 E = 172.59 ( 0.040) rejected by starting structure 148 Conf 629 E = 206.77 ( 0.047) rejected by energy Conf 630 E = 178.27 ( 0.044) rejected by structure 63 Conf 631 E = 183.59 ( 0.042) is unique and stored as structure 150 Conf 632 E = 173.42 ( 0.033) rejected by structure 21 Conf 633 E = 193.52 ( 0.047) rejected by energy Conf 634 E = 173.03 ( 0.046) is unique and stored as structure 151 Conf 635 E = 177.36 ( 0.048) is unique and stored as structure 152 Conf 636 E = 177.36 ( 0.046) rejected by starting structure 152 Conf 637 E = 177.36 ( 0.047) rejected by structure 152 Conf 638 E = 190.99 ( 0.035) rejected by energy Conf 639 E = 176.09 ( 0.043) is unique and stored as structure 153 Conf 640 E = 190.65 ( 0.046) rejected by energy Conf 641 E = 176.10 ( 0.040) rejected by starting structure 153 Conf 642 E = 206.66 ( 0.037) rejected by energy Conf 643 E = 207.94 ( 0.034) rejected by energy Conf 644 E = 190.01 ( 0.047) rejected by energy Conf 645 E = 182.99 ( 0.048) is unique and stored as structure 154 Conf 646 E = 183.00 ( 0.037) rejected by starting structure 154 Conf 647 E = 176.10 ( 0.042) rejected by structure 153 Conf 648 E = 176.50 ( 0.030) is unique and stored as structure 155 Conf 649 E = 199.18 ( 0.039) rejected by energy Conf 650 E = 175.78 ( 0.043) replaces structure 43 Conf 651 E = 171.36 ( 0.032) rejected by structure 13 Conf 652 E = 176.51 ( 0.034) rejected by starting structure 155 Conf 653 E = 197.65 ( 0.043) rejected by energy Conf 654 E = 173.03 ( 0.034) replaces structure 151 Conf 655 E = 180.87 ( 0.042) replaces structure 84 Conf 656 E = 172.59 ( 0.036) rejected by structure 148 Conf 657 E = 176.83 ( 0.045) is unique and stored as structure 156 Conf 658 E = 221.92 ( 0.031) rejected by energy Conf 659 E = 176.93 ( 0.043) is unique and stored as structure 157 Conf 660 E = 188.55 ( 0.046) rejected by energy Conf 661 E = 212.55 ( 0.049) rejected by energy Conf 662 E = 176.84 ( 0.042) rejected by starting structure 156 Conf 663 E = 203.95 ( 0.024) rejected by energy Conf 664 E = 194.06 ( 0.045) rejected by energy Conf 665 E = 176.92 ( 0.040) replaces starting structure 157 Conf 666 E = 186.04 ( 0.039) is unique and stored as structure 158 Conf 667 E = 199.02 ( 0.035) rejected by energy Conf 668 E = 186.04 ( 0.046) rejected by starting structure 158 Conf 669 E = 174.01 ( 0.049) replaces structure 27 Conf 670 E = 190.67 ( 0.046) rejected by energy Conf 671 E = 179.10 ( 0.042) is unique and stored as structure 159 Conf 672 E = 179.11 ( 0.040) rejected by starting structure 159 Conf 673 E = 212.27 ( 0.045) rejected by energy Conf 674 E = 179.10 ( 0.037) rejected by starting structure 159 Conf 675 E = 179.12 ( 0.043) rejected by starting structure 159 Conf 676 E = 177.28 ( 0.050) is unique and stored as structure 160 Conf 677 E = 186.30 ( 0.048) rejected by energy Conf 678 E = 173.42 ( 0.042) is unique and stored as structure 161 Conf 679 E = 187.13 ( 0.022) rejected by energy Conf 680 E = 173.44 ( 0.030) rejected by starting structure 161 Conf 681 E = 172.66 ( 0.039) replaces structure 15 Conf 682 E = 189.88 ( 0.043) rejected by energy Conf 683 E = 173.41 ( 0.039) replaces starting structure 161 Conf 684 E = 176.92 ( 0.030) rejected by structure 157 Conf 685 E = 173.44 ( 0.045) rejected by starting structure 161 Conf 686 E = 174.16 ( 0.032) replaces starting structure 143 Conf 687 E = 174.41 ( 0.022) replaces starting structure 29 Conf 688 E = 177.55 ( 0.037) is unique and stored as structure 162 Conf 689 E = 177.56 ( 0.045) rejected by starting structure 162 Conf 690 E = 197.31 ( 0.033) rejected by energy Conf 691 E = 174.94 ( 0.049) is unique and stored as structure 163 Conf 692 E = 174.96 ( 0.033) rejected by starting structure 163 Conf 693 E = 172.23 ( 0.024) is unique and stored as structure 164 Conf 694 E = 175.16 ( 0.040) is unique and stored as structure 165 Conf 695 E = 175.14 ( 0.033) replaces starting structure 165 Conf 696 E = 195.42 ( 0.036) rejected by energy Conf 697 E = 172.23 ( 0.049) replaces structure 164 Conf 698 E = 192.08 ( 0.048) rejected by energy Conf 699 E = 174.94 ( 0.023) replaces starting structure 163 Conf 700 E = 175.15 ( 0.048) rejected by starting structure 165 Interim report; processing .tmp file: 165 unique conformations found so far 165 minimized with good convergence Found 4 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 27 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 74 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 164 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 165 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 165.14 found 1 times. 700 steps performed so far, out of 1000 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 1.55 1.69 2.30 4.21 4.57 4.57 4.60 4.92 5.14 5.29 5.70 No.: 1 4 2 1 4 1 1 1 2 1 1 1 Conf 701 E = 186.06 ( 0.010) rejected by structure 165 Conf 702 E = 185.90 ( 0.031) is unique and stored as structure 166 Conf 703 E = 185.90 ( 0.043) replaces starting structure 166 Conf 704 E = 216.74 ( 0.173) rejected by energy Conf 705 E = 185.88 ( 0.049) replaces starting structure 166 Conf 706 E = 202.06 ( 0.032) rejected by energy Conf 707 E = 188.72 ( 0.046) rejected by energy Conf 708 E = 194.02 ( 0.032) rejected by energy Conf 709 E = 183.50 ( 0.043) rejected by structure 144 Conf 710 E = 173.74 ( 0.040) replaces starting structure 31 Conf 711 E = 215.20 ( 0.036) rejected by energy Conf 712 E = 175.57 ( 0.046) is unique and stored as structure 167 Conf 713 E = 192.91 ( 0.040) rejected by energy Conf 714 E = 170.29 ( 0.042) rejected by structure 10 Conf 715 E = 192.30 ( 0.048) rejected by energy Conf 716 E = 174.10 ( 0.046) replaces structure 36 Conf 717 E = 197.20 ( 0.041) rejected by energy Conf 718 E = 186.55 ( 0.046) rejected by energy Conf 719 E = 194.46 ( 0.038) rejected by energy Conf 720 E = 174.19 ( 0.042) rejected by starting structure 37 Conf 721 E = 198.44 ( 0.042) rejected by energy Conf 722 E = 171.75 ( 0.046) rejected by structure 16 Conf 723 E = 174.61 ( 0.045) replaces starting structure 40 Conf 724 E = 187.55 ( 0.030) rejected by energy Conf 725 E = 165.94 ( 0.039) is unique and stored as structure 168 Conf 726 E = 165.95 ( 0.046) rejected by starting structure 168 Step 727 New global minimum. E (kJ/mol) = 165.12 Conf 727 E = 165.12 ( 0.049) replaces structure 1 Conf 728 E = 165.93 ( 0.036) replaces starting structure 168 Conf 729 E = 179.76 ( 0.044) is unique and stored as structure 169 Conf 730 E = 192.06 ( 0.044) rejected by energy Conf 731 E = 179.76 ( 0.046) replaces starting structure 169 Conf 732 E = 179.77 ( 0.037) rejected by starting structure 169 Conf 733 E = 184.19 ( 0.047) is unique and stored as structure 170 Conf 734 E = 184.18 ( 0.045) replaces starting structure 170 Conf 735 E = 198.74 ( 0.046) rejected by energy Conf 736 E = 208.26 ( 0.040) rejected by energy Conf 737 E = 178.45 ( 0.043) is unique and stored as structure 171 Conf 738 E = 204.43 ( 0.044) rejected by energy Conf 739 E = 216.45 ( 0.040) rejected by energy Conf 740 E = 183.73 ( 0.046) is unique and stored as structure 172 Conf 741 E = 190.85 ( 0.031) rejected by energy Conf 742 E = 183.74 ( 0.047) rejected by starting structure 172 Conf 743 E = 183.74 ( 0.049) rejected by starting structure 172 Conf 744 E = 178.50 ( 0.045) rejected by starting structure 171 Conf 745 E = 181.65 ( 0.042) is unique and stored as structure 173 Conf 746 E = 186.21 ( 0.035) rejected by energy Conf 747 E = 219.13 ( 0.032) rejected by energy Conf 748 E = 251.15 ( 0.049) rejected by energy Conf 749 E = 181.63 ( 0.046) replaces starting structure 173 Conf 750 E = 206.92 ( 0.047) rejected by energy Conf 751 E = 171.75 ( 0.037) is unique and stored as structure 174 Conf 752 E = 179.66 ( 0.049) is unique and stored as structure 175 Conf 753 E = 224.59 ( 0.041) rejected by energy Conf 754 E = 171.73 ( 0.046) replaces starting structure 174 Conf 755 E = 241.75 ( 0.045) rejected by energy Conf 756 E = 190.29 ( 0.046) rejected by energy Conf 757 E = 179.66 ( 0.046) replaces starting structure 175 Conf 758 E = 169.13 ( 0.034) is unique and stored as structure 176 Conf 759 E = 189.04 ( 0.024) rejected by energy Conf 760 E = 171.72 ( 0.043) replaces structure 174 Conf 761 E = 171.88 ( 0.045) is unique and stored as structure 177 Conf 762 E = 173.32 ( 0.047) is unique and stored as structure 178 Conf 763 E = 229.91 ( 0.037) rejected by energy Conf 764 E = 172.93 ( 0.041) rejected by structure 21 Conf 765 E = 171.86 ( 0.039) replaces structure 177 Conf 766 E = 171.89 ( 0.027) rejected by starting structure 177 Conf 767 E = 173.32 ( 0.045) rejected by starting structure 178 Conf 768 E = 169.15 ( 0.047) rejected by starting structure 176 Conf 769 E = 230.82 ( 0.039) rejected by energy Conf 770 E = 176.82 ( 0.041) is unique and stored as structure 179 Conf 771 E = 170.66 ( 0.047) is unique and stored as structure 180 Conf 772 E = 179.98 ( 0.049) is unique and stored as structure 181 Conf 773 E = 187.98 ( 0.045) rejected by energy Conf 774 E = 192.37 ( 0.038) rejected by energy Conf 775 E = 191.41 ( 0.041) rejected by energy Conf 776 E = 179.98 ( 0.049) rejected by starting structure 181 Conf 777 E = 187.99 ( 0.039) rejected by energy Conf 778 E = 177.61 ( 0.031) is unique and stored as structure 182 Conf 779 E = 177.61 ( 0.037) rejected by starting structure 182 Conf 780 E = 207.12 ( 0.034) rejected by energy Conf 781 E = 179.35 ( 0.050) is unique and stored as structure 183 Conf 782 E = 179.34 ( 0.028) replaces starting structure 183 Conf 783 E = 179.33 ( 0.035) replaces starting structure 183 Conf 784 E = 193.43 ( 0.037) rejected by energy Conf 785 E = 179.98 ( 0.032) replaces starting structure 181 Conf 786 E = 176.82 ( 0.047) rejected by structure 179 Conf 787 E = 176.83 ( 0.048) rejected by starting structure 179 Conf 788 E = 202.08 ( 0.050) rejected by energy Conf 789 E = 214.33 ( 0.047) rejected by energy Conf 790 E = 179.66 ( 0.041) rejected by starting structure 175 Conf 791 E = 180.66 ( 0.039) is unique and stored as structure 184 Conf 792 E = 180.66 ( 0.038) rejected by starting structure 184 Conf 793 E = 188.40 ( 0.041) rejected by energy Conf 794 E = 170.61 ( 0.050) is unique and stored as structure 185 Conf 795 E = 172.50 ( 0.036) is unique and stored as structure 186 Conf 796 E = 175.54 ( 0.040) is unique and stored as structure 187 Conf 797 E = 172.50 ( 0.038) rejected by structure 186 Conf 798 E = 173.65 ( 0.041) is unique and stored as structure 188 Conf 799 E = 176.35 ( 0.034) is unique and stored as structure 189 Conf 800 E = 186.43 ( 0.045) rejected by energy Interim report; processing .tmp file: 189 unique conformations found so far 189 minimized with good convergence Found 6 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 35 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 88 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 188 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 189 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 165.12 found 2 times. 800 steps performed so far, out of 1000 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.80 1.56 1.70 2.31 4.01 4.22 4.58 4.58 4.61 4.93 5.15 No.: 2 1 4 2 1 1 4 1 1 1 2 2 Conf 801 E = 186.06 ( 0.010) replaces structure 189 Conf 802 E = 242.57 ( 0.046) rejected by energy Conf 803 E = 184.87 ( 0.043) is unique and stored as structure 190 Conf 804 E = 209.77 ( 0.040) rejected by energy Conf 805 E = 172.23 ( 0.042) is unique and stored as structure 191 Conf 806 E = 192.26 ( 0.049) rejected by energy Conf 807 E = 180.69 ( 0.037) is unique and stored as structure 192 Conf 808 E = 180.69 ( 0.027) replaces starting structure 192 Conf 809 E = 180.78 ( 0.050) is unique and stored as structure 193 Conf 810 E = 192.08 ( 0.046) rejected by energy Conf 811 E = 194.32 ( 0.044) rejected by energy Conf 812 E = 186.04 ( 0.033) replaces starting structure 188 Conf 813 E = 243.01 ( 0.034) rejected by energy Conf 814 E = 174.81 ( 0.045) rejected by structure 51 Conf 815 E = 216.86 ( 0.044) rejected by energy Conf 816 E = 233.31 ( 0.031) rejected by energy Conf 817 E = 184.90 ( 0.028) rejected by starting structure 190 Conf 818 E = 207.78 ( 0.039) rejected by energy Conf 819 E = 191.01 ( 0.044) rejected by energy Conf 820 E = 185.99 ( 0.029) rejected by starting structure 187 Conf 821 E = 186.04 ( 0.031) rejected by starting structure 188 Conf 822 E = 200.32 ( 0.047) rejected by energy Conf 823 E = 206.50 ( 0.044) rejected by energy Conf 824 E = 177.70 ( 0.045) is unique and stored as structure 194 Conf 825 E = 178.81 ( 0.046) is unique and stored as structure 195 Conf 826 E = 224.49 ( 0.049) rejected by energy Conf 827 E = 189.15 ( 0.043) rejected by energy Conf 828 E = 176.06 ( 0.024) is unique and stored as structure 196 Conf 829 E = 176.06 ( 0.037) replaces starting structure 196 Conf 830 E = 172.34 ( 0.034) is unique and stored as structure 197 Conf 831 E = 183.72 ( 0.027) is unique and stored as structure 198 Conf 832 E = 194.86 ( 0.049) rejected by energy Conf 833 E = 168.92 ( 0.050) is unique and stored as structure 199 Conf 834 E = 168.92 ( 0.045) rejected by starting structure 199 Conf 835 E = 168.92 ( 0.035) rejected by starting structure 199 Conf 836 E = 169.76 ( 0.046) rejected by structure 10 Conf 837 E = 168.92 ( 0.047) replaces starting structure 199 Conf 838 E = 183.25 ( 0.035) is unique and stored as structure 200 Conf 839 E = 178.98 ( 0.048) is unique and stored as structure 201 Conf 840 E = 178.97 ( 0.048) replaces starting structure 201 Conf 841 E = 178.98 ( 0.041) rejected by starting structure 201 Conf 842 E = 183.22 ( 0.047) replaces structure 162 Conf 843 E = 180.61 ( 0.042) is unique and stored as structure 202 Conf 844 E = 207.15 ( 0.039) rejected by energy Conf 845 E = 207.79 ( 0.042) rejected by energy Conf 846 E = 177.70 ( 0.048) rejected by starting structure 194 Conf 847 E = 178.39 ( 0.034) replaces structure 97 Conf 848 E = 208.57 ( 0.239) rejected by energy Conf 849 E = 215.71 ( 0.040) rejected by energy Conf 850 E = 211.00 ( 0.028) rejected by energy Conf 851 E = 221.00 ( 0.033) rejected by energy Conf 852 E = 175.26 ( 0.045) is unique and stored as structure 203 Conf 853 E = 196.26 ( 0.042) rejected by energy Conf 854 E = 199.34 ( 0.036) rejected by energy Conf 855 E = 174.81 ( 0.049) rejected by structure 51 Conf 856 E = 190.33 ( 0.048) rejected by energy Conf 857 E = 182.52 ( 0.045) rejected by structure 151 Conf 858 E = 176.06 ( 0.044) rejected by starting structure 196 Conf 859 E = 174.78 ( 0.046) is unique and stored as structure 204 Conf 860 E = 232.53 ( 0.046) rejected by energy Conf 861 E = 188.37 ( 0.048) rejected by energy Conf 862 E = 179.28 ( 0.042) is unique and stored as structure 205 Conf 863 E = 182.89 ( 0.047) is unique and stored as structure 206 Conf 864 E = 182.90 ( 0.038) rejected by starting structure 206 Conf 865 E = 179.26 ( 0.030) replaces starting structure 205 Conf 866 E = 182.90 ( 0.036) rejected by starting structure 206 Conf 867 E = 178.55 ( 0.042) is unique and stored as structure 207 Conf 868 E = 173.15 ( 0.043) is unique and stored as structure 208 Conf 869 E = 173.15 ( 0.040) rejected by starting structure 208 Conf 870 E = 198.43 ( 0.043) rejected by energy Conf 871 E = 175.80 ( 0.034) is unique and stored as structure 209 Conf 872 E = 188.73 ( 0.047) rejected by energy Conf 873 E = 189.70 ( 0.033) rejected by energy Conf 874 E = 230.16 ( 0.029) rejected by energy Conf 875 E = 189.97 ( 0.040) rejected by energy Conf 876 E = 175.80 ( 0.028) replaces structure 209 Conf 877 E = 195.44 ( 0.047) rejected by energy Conf 878 E = 185.93 ( 0.043) is unique and stored as structure 210 Conf 879 E = 197.85 ( 0.038) rejected by energy Conf 880 E = 188.06 ( 0.042) rejected by energy Conf 881 E = 196.53 ( 0.045) rejected by energy Conf 882 E = 175.52 ( 0.036) replaces structure 63 Conf 883 E = 209.92 ( 0.030) rejected by energy Conf 884 E = 178.28 ( 0.039) rejected by structure 96 Conf 885 E = 207.44 ( 0.042) rejected by energy Conf 886 E = 178.97 ( 0.029) replaces starting structure 201 Conf 887 E = 190.38 ( 0.027) rejected by energy Conf 888 E = 186.20 ( 0.041) rejected by energy Conf 889 E = 228.66 ( 0.040) rejected by energy Conf 890 E = 182.89 ( 0.035) replaces starting structure 206 Conf 891 E = 216.17 ( 0.026) rejected by energy Conf 892 E = 207.42 ( 0.047) rejected by energy Conf 893 E = 184.89 ( 0.049) rejected by starting structure 190 Conf 894 E = 184.81 ( 0.048) is unique and stored as structure 211 Conf 895 E = 184.81 ( 0.047) replaces starting structure 211 Conf 896 E = 184.81 ( 0.047) replaces starting structure 211 Conf 897 E = 191.77 ( 0.035) rejected by energy Conf 898 E = 230.28 ( 0.039) rejected by energy Conf 899 E = 185.63 ( 0.047) is unique and stored as structure 212 Conf 900 E = 228.74 ( 0.036) rejected by energy Interim report; processing .tmp file: 212 unique conformations found so far 212 minimized with good convergence Found 7 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 39 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 96 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 211 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 212 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 165.12 found 2 times. 900 steps performed so far, out of 1000 E of low-energy structures above global min [kJ/mol], and no. times found: E: 0.00 0.80 1.56 1.70 2.31 3.79 4.01 4.22 4.58 4.58 4.61 4.93 No.: 2 1 4 2 1 1 1 4 1 1 2 2 Conf 901 E = 186.06 ( 0.007) replaces structure 212 Conf 902 E = 195.02 ( 0.034) rejected by energy Conf 903 E = 207.68 ( 0.044) rejected by energy Conf 904 E = 187.55 ( 0.039) rejected by energy Conf 905 E = 190.86 ( 0.043) rejected by energy Conf 906 E = 183.82 ( 0.041) replaces starting structure 187 Conf 907 E = 204.22 ( 0.042) rejected by energy Conf 908 E = 179.38 ( 0.044) is unique and stored as structure 213 Conf 909 E = 197.15 ( 0.036) rejected by energy Conf 910 E = 212.38 ( 0.043) rejected by energy Conf 911 E = 186.26 ( 0.049) rejected by energy Conf 912 E = 179.37 ( 0.048) replaces starting structure 213 Conf 913 E = 186.06 ( 0.029) rejected by starting structure 212 Conf 914 E = 211.67 ( 0.048) rejected by energy Conf 915 E = 205.27 ( 0.047) rejected by energy Conf 916 E = 210.09 ( 0.041) rejected by energy Conf 917 E = 174.01 ( 0.047) rejected by starting structure 47 Conf 918 E = 174.85 ( 0.035) rejected by structure 58 Conf 919 E = 177.28 ( 0.044) replaces structure 91 Conf 920 E = 194.35 ( 0.032) rejected by energy Conf 921 E = 174.44 ( 0.044) rejected by starting structure 51 Conf 922 E = 176.36 ( 0.048) rejected by structure 78 Conf 923 E = 174.61 ( 0.044) rejected by starting structure 53 Conf 924 E = 174.76 ( 0.044) replaces starting structure 54 Conf 925 E = 174.79 ( 0.048) rejected by starting structure 55 Conf 926 E = 224.80 ( 0.042) rejected by energy Conf 927 E = 206.97 ( 0.037) rejected by energy Conf 928 E = 187.00 ( 0.033) rejected by energy Conf 929 E = 187.61 ( 0.049) rejected by energy Conf 930 E = 211.57 ( 0.039) rejected by energy Conf 931 E = 176.95 ( 0.049) is unique and stored as structure 214 Conf 932 E = 172.57 ( 0.045) rejected by structure 28 Conf 933 E = 184.77 ( 0.033) is unique and stored as structure 215 Conf 934 E = 213.75 ( 0.031) rejected by energy Conf 935 E = 184.92 ( 0.038) is unique and stored as structure 216 Conf 936 E = 202.04 ( 0.040) rejected by energy Conf 937 E = 190.45 ( 0.049) rejected by energy Conf 938 E = 185.13 ( 0.018) is unique and stored as structure 217 Conf 939 E = 195.25 ( 0.048) rejected by energy Conf 940 E = 251.04 ( 0.049) rejected by energy Conf 941 E = 182.72 ( 0.040) rejected by structure 172 Conf 942 E = 215.29 ( 0.047) rejected by energy Conf 943 E = 187.81 ( 0.042) rejected by energy Conf 944 E = 185.14 ( 0.047) rejected by structure 217 Conf 945 E = 197.23 ( 0.032) rejected by energy Conf 946 E = 193.62 ( 0.048) rejected by energy Conf 947 E = 187.30 ( 0.047) rejected by energy Conf 948 E = 175.15 ( 0.031) rejected by starting structure 62 Conf 949 E = 175.28 ( 0.027) rejected by starting structure 63 Conf 950 E = 184.44 ( 0.037) is unique and stored as structure 218 Conf 951 E = 212.35 ( 0.038) rejected by energy Conf 952 E = 188.26 ( 0.042) rejected by energy Conf 953 E = 184.45 ( 0.046) rejected by starting structure 218 Conf 954 E = 187.35 ( 0.041) rejected by energy Conf 955 E = 210.35 ( 0.048) rejected by energy Conf 956 E = 174.77 ( 0.038) is unique and stored as structure 219 Conf 957 E = 242.50 ( 0.037) rejected by energy Conf 958 E = 186.22 ( 0.047) rejected by energy Conf 959 E = 172.20 ( 0.050) is unique and stored as structure 220 Conf 960 E = 221.44 ( 0.048) rejected by energy Conf 961 E = 187.57 ( 0.046) rejected by energy Conf 962 E = 185.96 ( 0.040) is unique and stored as structure 221 Conf 963 E = 187.60 ( 0.050) rejected by energy Conf 964 E = 227.08 ( 0.043) rejected by energy Conf 965 E = 225.86 ( 0.035) rejected by energy Conf 966 E = 172.21 ( 0.031) rejected by starting structure 220 Conf 967 E = 183.65 ( 0.050) is unique and stored as structure 222 Conf 968 E = 241.88 ( 0.043) rejected by energy Conf 969 E = 231.25 ( 0.044) rejected by energy Conf 970 E = 195.24 ( 0.042) rejected by energy Conf 971 E = 201.89 ( 0.047) rejected by energy Conf 972 E = 185.96 ( 0.040) replaces starting structure 221 Conf 973 E = 223.82 ( 0.044) rejected by energy Conf 974 E = 261.84 ( 0.041) rejected by energy Conf 975 E = 186.14 ( 0.046) rejected by energy Conf 976 E = 175.51 ( 0.045) replaces starting structure 68 Conf 977 E = 211.99 ( 0.047) rejected by energy Conf 978 E = 169.62 ( 0.049) is unique and stored as structure 223 Conf 979 E = 168.99 ( 0.049) is unique and stored as structure 224 Conf 980 E = 182.89 ( 0.045) is unique and stored as structure 225 Conf 981 E = 181.30 ( 0.039) is unique and stored as structure 226 Conf 982 E = 181.44 ( 0.039) is unique and stored as structure 227 Conf 983 E = 205.93 ( 0.044) rejected by energy Conf 984 E = 181.53 ( 0.046) is unique and stored as structure 228 Conf 985 E = 186.63 ( 0.038) rejected by energy Conf 986 E = 243.15 ( 0.041) rejected by energy Conf 987 E = 181.31 ( 0.044) rejected by starting structure 226 Conf 988 E = 191.99 ( 0.044) rejected by energy Conf 989 E = 181.53 ( 0.036) replaces starting structure 228 Conf 990 E = 185.06 ( 0.029) is unique and stored as structure 229 Conf 991 E = 185.06 ( 0.050) rejected by starting structure 229 ENMIN: WARNING: Energy increase at iteration 90; BUFFER-> 0.7500; ALL_NB=.T. ENMIN: Restoring coords and E from Iter= 80 Conf 992 E = 184.33 ( 0.032) is unique and stored as structure 230 ENMIN: WARNING: Energy increase at iteration 220; BUFFER-> 0.7500; ALL_NB=.T. ENMIN: Restoring coords and E from Iter= 210 ENMIN: WARNING: Energy increase at iteration 400; BUFFER-> 0.7500; ALL_NB=.T. ENMIN: Restoring coords and E from Iter= 390 Conf 993 E = 184.32 ( 0.049) replaces starting structure 230 Conf 994 E = 184.34 ( 0.031) rejected by starting structure 230 Conf 995 E = 180.48 ( 0.039) is unique and stored as structure 231 Conf 996 E = 180.48 ( 0.025) rejected by starting structure 231 Conf 997 E = 194.52 ( 0.050) rejected by energy Conf 998 E = 165.93 ( 0.036) rejected by structure 2 Conf 999 E = 206.29 ( 0.039) rejected by energy Conf 1000 E = 181.30 ( 0.043) replaces starting structure 226 Final report: 231 unique conformations found 231 minimized with good convergence Found 8 confs within 1.00 kcal/mol ( 4.18 kJ/mol) of glob. min. Found 42 confs within 2.00 kcal/mol ( 8.37 kJ/mol) of glob. min. Found 101 confs within 3.00 kcal/mol (12.55 kJ/mol) of glob. min. Found 230 confs within 5.00 kcal/mol (20.92 kJ/mol) of glob. min. Found 231 confs within 10.00 kcal/mol (41.84 kJ/mol) of glob. min. Global minimum E = 165.12 found 2 times. Total number of structures processed = 1000 Conformations with poor convergence marked with a * Conformation 1 ( 165.1249 kJ/mol) was found 2 times Conformation 2 ( 165.9267 kJ/mol) was found 2 times Conformation 3 ( 166.6843 kJ/mol) was found 4 times Conformation 4 ( 166.8296 kJ/mol) was found 2 times Conformation 5 ( 167.4339 kJ/mol) was found 1 times Conformation 6 ( 168.9193 kJ/mol) was found 1 times Conformation 7 ( 168.9907 kJ/mol) was found 1 times Conformation 8 ( 169.1346 kJ/mol) was found 1 times Conformation 9 ( 169.3459 kJ/mol) was found 4 times Conformation 10 ( 169.6228 kJ/mol) was found 1 times Conformation 11 ( 169.7048 kJ/mol) was found 1 times Conformation 12 ( 169.7098 kJ/mol) was found 1 times Conformation 13 ( 169.7391 kJ/mol) was found 2 times Conformation 14 ( 170.0566 kJ/mol) was found 2 times Conformation 15 ( 170.2781 kJ/mol) was found 2 times Conformation 16 ( 170.4236 kJ/mol) was found 1 times Conformation 17 ( 170.6098 kJ/mol) was found 1 times Conformation 18 ( 170.6583 kJ/mol) was found 1 times Conformation 19 ( 170.8401 kJ/mol) was found 1 times Conformation 20 ( 171.0638 kJ/mol) was found 1 times Conformation 21 ( 171.3293 kJ/mol) was found 1 times Conformation 22 ( 171.3622 kJ/mol) was found 2 times Conformation 23 ( 171.7191 kJ/mol) was found 2 times Conformation 24 ( 171.7252 kJ/mol) was found 2 times Conformation 25 ( 171.8637 kJ/mol) was found 2 times Conformation 26 ( 172.2047 kJ/mol) was found 1 times Conformation 27 ( 172.2260 kJ/mol) was found 2 times Conformation 28 ( 172.2328 kJ/mol) was found 1 times Conformation 29 ( 172.3447 kJ/mol) was found 1 times Conformation 30 ( 172.4980 kJ/mol) was found 2 times Conformation 31 ( 172.5730 kJ/mol) was found 3 times Conformation 32 ( 172.6603 kJ/mol) was found 3 times Conformation 33 ( 172.6981 kJ/mol) was found 1 times Conformation 34 ( 172.9050 kJ/mol) was found 3 times Conformation 35 ( 172.9409 kJ/mol) was found 1 times Conformation 36 ( 173.0258 kJ/mol) was found 2 times Conformation 37 ( 173.0727 kJ/mol) was found 1 times Conformation 38 ( 173.1489 kJ/mol) was found 1 times Conformation 39 ( 173.3156 kJ/mol) was found 1 times Conformation 40 ( 173.3353 kJ/mol) was found 1 times Conformation 41 ( 173.4038 kJ/mol) was found 2 times Conformation 42 ( 173.4123 kJ/mol) was found 1 times Conformation 43 ( 173.5658 kJ/mol) was found 2 times Conformation 44 ( 173.6472 kJ/mol) was found 1 times Conformation 45 ( 173.6583 kJ/mol) was found 2 times Conformation 46 ( 173.6879 kJ/mol) was found 2 times Conformation 47 ( 173.7402 kJ/mol) was found 1 times Conformation 48 ( 173.8006 kJ/mol) was found 2 times Conformation 49 ( 173.8210 kJ/mol) was found 1 times Conformation 50 ( 174.0134 kJ/mol) was found 4 times Conformation 51 ( 174.0988 kJ/mol) was found 1 times Conformation 52 ( 174.1044 kJ/mol) was found 2 times Conformation 53 ( 174.1629 kJ/mol) was found 1 times Conformation 54 ( 174.4082 kJ/mol) was found 1 times Conformation 55 ( 174.4458 kJ/mol) was found 2 times Conformation 56 ( 174.6065 kJ/mol) was found 1 times Conformation 57 ( 174.7593 kJ/mol) was found 2 times Conformation 58 ( 174.7715 kJ/mol) was found 1 times Conformation 59 ( 174.7802 kJ/mol) was found 1 times Conformation 60 ( 174.7993 kJ/mol) was found 3 times Conformation 61 ( 174.8078 kJ/mol) was found 1 times Conformation 62 ( 174.8327 kJ/mol) was found 2 times Conformation 63 ( 174.8417 kJ/mol) was found 1 times Conformation 64 ( 174.9373 kJ/mol) was found 1 times Conformation 65 ( 175.1139 kJ/mol) was found 1 times Conformation 66 ( 175.1440 kJ/mol) was found 1 times Conformation 67 ( 175.2629 kJ/mol) was found 1 times Conformation 68 ( 175.2630 kJ/mol) was found 1 times Conformation 69 ( 175.2652 kJ/mol) was found 1 times Conformation 70 ( 175.4579 kJ/mol) was found 1 times Conformation 71 ( 175.5094 kJ/mol) was found 1 times Conformation 72 ( 175.5110 kJ/mol) was found 1 times Conformation 73 ( 175.5241 kJ/mol) was found 2 times Conformation 74 ( 175.5659 kJ/mol) was found 1 times Conformation 75 ( 175.7753 kJ/mol) was found 2 times Conformation 76 ( 175.7982 kJ/mol) was found 2 times Conformation 77 ( 175.9378 kJ/mol) was found 2 times Conformation 78 ( 175.9888 kJ/mol) was found 1 times Conformation 79 ( 176.0630 kJ/mol) was found 1 times Conformation 80 ( 176.0914 kJ/mol) was found 2 times Conformation 81 ( 176.2210 kJ/mol) was found 1 times Conformation 82 ( 176.3537 kJ/mol) was found 2 times Conformation 83 ( 176.3927 kJ/mol) was found 1 times Conformation 84 ( 176.4105 kJ/mol) was found 1 times Conformation 85 ( 176.4913 kJ/mol) was found 2 times Conformation 86 ( 176.5000 kJ/mol) was found 1 times Conformation 87 ( 176.5321 kJ/mol) was found 1 times Conformation 88 ( 176.6901 kJ/mol) was found 1 times Conformation 89 ( 176.7055 kJ/mol) was found 1 times Conformation 90 ( 176.7351 kJ/mol) was found 1 times Conformation 91 ( 176.8083 kJ/mol) was found 1 times Conformation 92 ( 176.8193 kJ/mol) was found 2 times Conformation 93 ( 176.8251 kJ/mol) was found 1 times Conformation 94 ( 176.9158 kJ/mol) was found 2 times Conformation 95 ( 176.9524 kJ/mol) was found 1 times Conformation 96 ( 177.2767 kJ/mol) was found 2 times Conformation 97 ( 177.3571 kJ/mol) was found 2 times Conformation 98 ( 177.4064 kJ/mol) was found 1 times Conformation 99 ( 177.5535 kJ/mol) was found 1 times Conformation 100 ( 177.6052 kJ/mol) was found 1 times Conformation 101 ( 177.6505 kJ/mol) was found 3 times Conformation 102 ( 177.6964 kJ/mol) was found 1 times Conformation 103 ( 177.7559 kJ/mol) was found 1 times Conformation 104 ( 177.8739 kJ/mol) was found 1 times Conformation 105 ( 177.9188 kJ/mol) was found 1 times Conformation 106 ( 177.9442 kJ/mol) was found 1 times Conformation 107 ( 178.0391 kJ/mol) was found 1 times Conformation 108 ( 178.1578 kJ/mol) was found 2 times Conformation 109 ( 178.1896 kJ/mol) was found 2 times Conformation 110 ( 178.2518 kJ/mol) was found 3 times Conformation 111 ( 178.3851 kJ/mol) was found 2 times Conformation 112 ( 178.4303 kJ/mol) was found 1 times Conformation 113 ( 178.4463 kJ/mol) was found 1 times Conformation 114 ( 178.5520 kJ/mol) was found 1 times Conformation 115 ( 178.6125 kJ/mol) was found 1 times Conformation 116 ( 178.6219 kJ/mol) was found 1 times Conformation 117 ( 178.6895 kJ/mol) was found 4 times Conformation 118 ( 178.8064 kJ/mol) was found 1 times Conformation 119 ( 178.9690 kJ/mol) was found 1 times Conformation 120 ( 178.9725 kJ/mol) was found 1 times Conformation 121 ( 178.9803 kJ/mol) was found 1 times Conformation 122 ( 179.1030 kJ/mol) was found 1 times Conformation 123 ( 179.1117 kJ/mol) was found 1 times Conformation 124 ( 179.2309 kJ/mol) was found 1 times Conformation 125 ( 179.2316 kJ/mol) was found 1 times Conformation 126 ( 179.2574 kJ/mol) was found 1 times Conformation 127 ( 179.2582 kJ/mol) was found 1 times Conformation 128 ( 179.2693 kJ/mol) was found 1 times Conformation 129 ( 179.2808 kJ/mol) was found 1 times Conformation 130 ( 179.3251 kJ/mol) was found 1 times Conformation 131 ( 179.3720 kJ/mol) was found 1 times Conformation 132 ( 179.4293 kJ/mol) was found 3 times Conformation 133 ( 179.4800 kJ/mol) was found 1 times Conformation 134 ( 179.5446 kJ/mol) was found 1 times Conformation 135 ( 179.5518 kJ/mol) was found 3 times Conformation 136 ( 179.6618 kJ/mol) was found 1 times Conformation 137 ( 179.7577 kJ/mol) was found 1 times Conformation 138 ( 179.9779 kJ/mol) was found 1 times Conformation 139 ( 180.4050 kJ/mol) was found 1 times Conformation 140 ( 180.4788 kJ/mol) was found 1 times Conformation 141 ( 180.5910 kJ/mol) was found 1 times Conformation 142 ( 180.6070 kJ/mol) was found 1 times Conformation 143 ( 180.6155 kJ/mol) was found 1 times Conformation 144 ( 180.6570 kJ/mol) was found 1 times Conformation 145 ( 180.6866 kJ/mol) was found 1 times Conformation 146 ( 180.7739 kJ/mol) was found 1 times Conformation 147 ( 180.7742 kJ/mol) was found 2 times Conformation 148 ( 180.7796 kJ/mol) was found 1 times Conformation 149 ( 180.8729 kJ/mol) was found 2 times Conformation 150 ( 180.9790 kJ/mol) was found 1 times Conformation 151 ( 181.0159 kJ/mol) was found 2 times Conformation 152 ( 181.0210 kJ/mol) was found 1 times Conformation 153 ( 181.0965 kJ/mol) was found 1 times Conformation 154 ( 181.1737 kJ/mol) was found 1 times Conformation 155 ( 181.1945 kJ/mol) was found 1 times Conformation 156 ( 181.2733 kJ/mol) was found 1 times Conformation 157 ( 181.2960 kJ/mol) was found 1 times Conformation 158 ( 181.3684 kJ/mol) was found 1 times Conformation 159 ( 181.3715 kJ/mol) was found 1 times Conformation 160 ( 181.4381 kJ/mol) was found 1 times Conformation 161 ( 181.4421 kJ/mol) was found 1 times Conformation 162 ( 181.5267 kJ/mol) was found 1 times Conformation 163 ( 181.6288 kJ/mol) was found 1 times Conformation 164 ( 181.6490 kJ/mol) was found 2 times Conformation 165 ( 181.6814 kJ/mol) was found 1 times Conformation 166 ( 181.6891 kJ/mol) was found 1 times Conformation 167 ( 181.7048 kJ/mol) was found 1 times Conformation 168 ( 181.7376 kJ/mol) was found 1 times Conformation 169 ( 181.7385 kJ/mol) was found 1 times Conformation 170 ( 181.8743 kJ/mol) was found 1 times Conformation 171 ( 181.9320 kJ/mol) was found 1 times Conformation 172 ( 181.9545 kJ/mol) was found 1 times Conformation 173 ( 181.9795 kJ/mol) was found 1 times Conformation 174 ( 181.9960 kJ/mol) was found 1 times Conformation 175 ( 182.1378 kJ/mol) was found 1 times Conformation 176 ( 182.2697 kJ/mol) was found 1 times Conformation 177 ( 182.5069 kJ/mol) was found 2 times Conformation 178 ( 182.5581 kJ/mol) was found 1 times Conformation 179 ( 182.5615 kJ/mol) was found 2 times Conformation 180 ( 182.7147 kJ/mol) was found 1 times Conformation 181 ( 182.7171 kJ/mol) was found 1 times Conformation 182 ( 182.7195 kJ/mol) was found 2 times Conformation 183 ( 182.8851 kJ/mol) was found 1 times Conformation 184 ( 182.8934 kJ/mol) was found 1 times Conformation 185 ( 182.9800 kJ/mol) was found 1 times Conformation 186 ( 182.9949 kJ/mol) was found 1 times Conformation 187 ( 182.9996 kJ/mol) was found 1 times Conformation 188 ( 183.0934 kJ/mol) was found 1 times Conformation 189 ( 183.1397 kJ/mol) was found 1 times Conformation 190 ( 183.2192 kJ/mol) was found 2 times Conformation 191 ( 183.2518 kJ/mol) was found 1 times Conformation 192 ( 183.2871 kJ/mol) was found 1 times Conformation 193 ( 183.4459 kJ/mol) was found 1 times Conformation 194 ( 183.4960 kJ/mol) was found 3 times Conformation 195 ( 183.5926 kJ/mol) was found 1 times Conformation 196 ( 183.6458 kJ/mol) was found 1 times Conformation 197 ( 183.7245 kJ/mol) was found 1 times Conformation 198 ( 183.7338 kJ/mol) was found 1 times Conformation 199 ( 183.8154 kJ/mol) was found 3 times Conformation 200 ( 183.8653 kJ/mol) was found 1 times Conformation 201 ( 183.9372 kJ/mol) was found 1 times Conformation 202 ( 184.1762 kJ/mol) was found 1 times Conformation 203 ( 184.3194 kJ/mol) was found 1 times Conformation 204 ( 184.3501 kJ/mol) was found 1 times Conformation 205 ( 184.4026 kJ/mol) was found 1 times Conformation 206 ( 184.4449 kJ/mol) was found 1 times Conformation 207 ( 184.6533 kJ/mol) was found 2 times Conformation 208 ( 184.7713 kJ/mol) was found 1 times Conformation 209 ( 184.8062 kJ/mol) was found 1 times Conformation 210 ( 184.8676 kJ/mol) was found 1 times Conformation 211 ( 184.8967 kJ/mol) was found 1 times Conformation 212 ( 184.9152 kJ/mol) was found 1 times Conformation 213 ( 184.9369 kJ/mol) was found 1 times Conformation 214 ( 185.0613 kJ/mol) was found 1 times Conformation 215 ( 185.0895 kJ/mol) was found 2 times Conformation 216 ( 185.1265 kJ/mol) was found 2 times Conformation 217 ( 185.2063 kJ/mol) was found 1 times Conformation 218 ( 185.3996 kJ/mol) was found 1 times Conformation 219 ( 185.5383 kJ/mol) was found 1 times Conformation 220 ( 185.6257 kJ/mol) was found 1 times Conformation 221 ( 185.6870 kJ/mol) was found 1 times Conformation 222 ( 185.8049 kJ/mol) was found 1 times Conformation 223 ( 185.8818 kJ/mol) was found 1 times Conformation 224 ( 185.8903 kJ/mol) was found 1 times Conformation 225 ( 185.9327 kJ/mol) was found 1 times Conformation 226 ( 185.9606 kJ/mol) was found 1 times Conformation 227 ( 185.9660 kJ/mol) was found 1 times Conformation 228 ( 185.9900 kJ/mol) was found 1 times Conformation 229 ( 185.9904 kJ/mol) was found 1 times Conformation 230 ( 186.0397 kJ/mol) was found 1 times Conformation 231 ( 186.0559 kJ/mol) was found 6 times *** MC Statistics *** Percent of minimized structures within energetic window: 31.50000 Average number of duplicates: 1.363636 Duplication standard deviation: 0.7146132 2963 structures generated 1515 rejected by ring closure 449 rejected by van der Waals 87 duplicate minimised structures Time in Monte Carlo generation loop: 0.0 CPU sec Time in energy minimizations: 89.1 CPU sec Time in geometry optimisation: 0.0 CPU sec BatchMin: normal termination 23-Jun-2022 08:45:19 real 1m53.160s user 1m41.045s sys 0m8.516s