Action_Thermostats
Add_AtomRandomPerturbation
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
| Line | |
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| 1 | basis: (
|
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| 2 | hydrogen: "pc-2-aug": [
|
|---|
| 3 | (type: [am=s]
|
|---|
| 4 | {exp coef:0} = {
|
|---|
| 5 | 0.75423e+02 0.24065e-02
|
|---|
| 6 | 0.11350e+02 0.18487e-01
|
|---|
| 7 | 0.25993e+01 0.89742e-01
|
|---|
| 8 | 0.73513e+00 0.28111e+00
|
|---|
| 9 | })
|
|---|
| 10 | (type: [am=s]
|
|---|
| 11 | {exp coef:0} = {
|
|---|
| 12 | 0.23167e+00 0.10000e+01
|
|---|
| 13 | })
|
|---|
| 14 | (type: [am=s]
|
|---|
| 15 | {exp coef:0} = {
|
|---|
| 16 | 0.74147e-01 0.10000e+01
|
|---|
| 17 | })
|
|---|
| 18 | (type: [am=p]
|
|---|
| 19 | {exp coef:0} = {
|
|---|
| 20 | 0.16000e+01 0.10000e+01
|
|---|
| 21 | })
|
|---|
| 22 | (type: [am=p]
|
|---|
| 23 | {exp coef:0} = {
|
|---|
| 24 | 0.45000e+00 0.10000e+01
|
|---|
| 25 | })
|
|---|
| 26 | (type: [(am=d puream=1)]
|
|---|
| 27 | {exp coef:0} = {
|
|---|
| 28 | 0.12500e+01 0.10000e+01
|
|---|
| 29 | })
|
|---|
| 30 | (type: [am=s]
|
|---|
| 31 | {exp coef:0} = {
|
|---|
| 32 | 0.22334e-01 0.10000e+01
|
|---|
| 33 | })
|
|---|
| 34 | (type: [am=p]
|
|---|
| 35 | {exp coef:0} = {
|
|---|
| 36 | 0.67001e-01 0.10000e+01
|
|---|
| 37 | })
|
|---|
| 38 | (type: [(am=d puream=1)]
|
|---|
| 39 | {exp coef:0} = {
|
|---|
| 40 | 0.89334e-01 0.10000e+01
|
|---|
| 41 | })
|
|---|
| 42 | ]
|
|---|
| 43 | carbon: "pc-2-aug": [
|
|---|
| 44 | (type: [am=s]
|
|---|
| 45 | {exp coef:0} = {
|
|---|
| 46 | 0.78571e+04 0.56822e-03
|
|---|
| 47 | 0.11787e+04 0.43912e-02
|
|---|
| 48 | 0.26832e+03 0.22503e-01
|
|---|
| 49 | 0.75948e+02 0.86643e-01
|
|---|
| 50 | 0.24559e+02 0.24406e+00
|
|---|
| 51 | 0.86212e+01 0.44133e+00
|
|---|
| 52 | 0.31278e+01 0.35342e+00
|
|---|
| 53 | })
|
|---|
| 54 | (type: [am=s]
|
|---|
| 55 | {exp coef:0} = {
|
|---|
| 56 | 0.11787e+04 0.96183e-06
|
|---|
| 57 | 0.26832e+03 0.62126e-04
|
|---|
| 58 | 0.75948e+02 0.77125e-03
|
|---|
| 59 | 0.24559e+02 0.73217e-02
|
|---|
| 60 | 0.86212e+01 0.39106e-01
|
|---|
| 61 | 0.31278e+01 0.89222e-01
|
|---|
| 62 | 0.82202e+00 -0.21859e+00
|
|---|
| 63 | })
|
|---|
| 64 | (type: [am=s]
|
|---|
| 65 | {exp coef:0} = {
|
|---|
| 66 | 0.33017e+00 0.10000e+01
|
|---|
| 67 | })
|
|---|
| 68 | (type: [am=s]
|
|---|
| 69 | {exp coef:0} = {
|
|---|
| 70 | 0.11463e+00 0.10000e+01
|
|---|
| 71 | })
|
|---|
| 72 | (type: [am=p]
|
|---|
| 73 | {exp coef:0} = {
|
|---|
| 74 | 0.33775e+02 0.59791e-02
|
|---|
| 75 | 0.76766e+01 0.43276e-01
|
|---|
| 76 | 0.22357e+01 0.16125e+00
|
|---|
| 77 | 0.76447e+00 0.36373e+00
|
|---|
| 78 | })
|
|---|
| 79 | (type: [am=p]
|
|---|
| 80 | {exp coef:0} = {
|
|---|
| 81 | 0.26232e+00 0.10000e+01
|
|---|
| 82 | })
|
|---|
| 83 | (type: [am=p]
|
|---|
| 84 | {exp coef:0} = {
|
|---|
| 85 | 0.84638e-01 0.10000e+01
|
|---|
| 86 | })
|
|---|
| 87 | (type: [(am=d puream=1)]
|
|---|
| 88 | {exp coef:0} = {
|
|---|
| 89 | 0.14000e+01 0.10000e+01
|
|---|
| 90 | })
|
|---|
| 91 | (type: [(am=d puream=1)]
|
|---|
| 92 | {exp coef:0} = {
|
|---|
| 93 | 0.45000e+00 0.10000e+01
|
|---|
| 94 | })
|
|---|
| 95 | (type: [(am=f puream=1)]
|
|---|
| 96 | {exp coef:0} = {
|
|---|
| 97 | 0.95000e+00 0.10000e+01
|
|---|
| 98 | })
|
|---|
| 99 | (type: [am=s]
|
|---|
| 100 | {exp coef:0} = {
|
|---|
| 101 | 0.37217e-01 0.10000e+01
|
|---|
| 102 | })
|
|---|
| 103 | (type: [am=p]
|
|---|
| 104 | {exp coef:0} = {
|
|---|
| 105 | 0.26449e-01 0.10000e+01
|
|---|
| 106 | })
|
|---|
| 107 | (type: [(am=d puream=1)]
|
|---|
| 108 | {exp coef:0} = {
|
|---|
| 109 | 0.79348e-01 0.10000e+01
|
|---|
| 110 | })
|
|---|
| 111 | (type: [(am=f puream=1)]
|
|---|
| 112 | {exp coef:0} = {
|
|---|
| 113 | 0.10580e+00 0.10000e+01
|
|---|
| 114 | })
|
|---|
| 115 | ]
|
|---|
| 116 | nitrogen: "pc-2-aug": [
|
|---|
| 117 | (type: [am=s]
|
|---|
| 118 | {exp coef:0} = {
|
|---|
| 119 | 0.11101e+05 0.54570e-03
|
|---|
| 120 | 0.16653e+04 0.42181e-02
|
|---|
| 121 | 0.37908e+03 0.21645e-01
|
|---|
| 122 | 0.10730e+03 0.83776e-01
|
|---|
| 123 | 0.34747e+02 0.23881e+00
|
|---|
| 124 | 0.12249e+02 0.43994e+00
|
|---|
| 125 | 0.44743e+01 0.36364e+00
|
|---|
| 126 | })
|
|---|
| 127 | (type: [am=s]
|
|---|
| 128 | {exp coef:0} = {
|
|---|
| 129 | 0.16653e+04 0.15006e-05
|
|---|
| 130 | 0.37908e+03 0.58753e-04
|
|---|
| 131 | 0.10730e+03 0.77453e-03
|
|---|
| 132 | 0.34747e+02 0.72161e-02
|
|---|
| 133 | 0.12249e+02 0.39338e-01
|
|---|
| 134 | 0.44743e+01 0.90611e-01
|
|---|
| 135 | 0.12404e+01 -0.19882e+00
|
|---|
| 136 | })
|
|---|
| 137 | (type: [am=s]
|
|---|
| 138 | {exp coef:0} = {
|
|---|
| 139 | 0.48743e+00 0.10000e+01
|
|---|
| 140 | })
|
|---|
| 141 | (type: [am=s]
|
|---|
| 142 | {exp coef:0} = {
|
|---|
| 143 | 0.16484e+00 0.10000e+01
|
|---|
| 144 | })
|
|---|
| 145 | (type: [am=p]
|
|---|
| 146 | {exp coef:0} = {
|
|---|
| 147 | 0.47934e+02 0.61706e-02
|
|---|
| 148 | 0.10999e+02 0.44260e-01
|
|---|
| 149 | 0.32472e+01 0.16825e+00
|
|---|
| 150 | 0.11114e+01 0.36848e+00
|
|---|
| 151 | })
|
|---|
| 152 | (type: [am=p]
|
|---|
| 153 | {exp coef:0} = {
|
|---|
| 154 | 0.37988e+00 0.10000e+01
|
|---|
| 155 | })
|
|---|
| 156 | (type: [am=p]
|
|---|
| 157 | {exp coef:0} = {
|
|---|
| 158 | 0.12068e+00 0.10000e+01
|
|---|
| 159 | })
|
|---|
| 160 | (type: [(am=d puream=1)]
|
|---|
| 161 | {exp coef:0} = {
|
|---|
| 162 | 0.18000e+01 0.10000e+01
|
|---|
| 163 | })
|
|---|
| 164 | (type: [(am=d puream=1)]
|
|---|
| 165 | {exp coef:0} = {
|
|---|
| 166 | 0.55000e+00 0.10000e+01
|
|---|
| 167 | })
|
|---|
| 168 | (type: [(am=f puream=1)]
|
|---|
| 169 | {exp coef:0} = {
|
|---|
| 170 | 0.10200e+01 0.10000e+01
|
|---|
| 171 | })
|
|---|
| 172 | (type: [am=s]
|
|---|
| 173 | {exp coef:0} = {
|
|---|
| 174 | 0.52165e-01 0.10000e+01
|
|---|
| 175 | })
|
|---|
| 176 | (type: [am=p]
|
|---|
| 177 | {exp coef:0} = {
|
|---|
| 178 | 0.36023e-01 0.10000e+01
|
|---|
| 179 | })
|
|---|
| 180 | (type: [(am=d puream=1)]
|
|---|
| 181 | {exp coef:0} = {
|
|---|
| 182 | 0.10807e+00 0.10000e+01
|
|---|
| 183 | })
|
|---|
| 184 | (type: [(am=f puream=1)]
|
|---|
| 185 | {exp coef:0} = {
|
|---|
| 186 | 0.14409e+00 0.10000e+01
|
|---|
| 187 | })
|
|---|
| 188 | ]
|
|---|
| 189 | oxygen: "pc-2-aug": [
|
|---|
| 190 | (type: [am=s]
|
|---|
| 191 | {exp coef:0} = {
|
|---|
| 192 | 0.14782e+05 0.53516e-03
|
|---|
| 193 | 0.22173e+04 0.41373e-02
|
|---|
| 194 | 0.50474e+03 0.21244e-01
|
|---|
| 195 | 0.14287e+03 0.82447e-01
|
|---|
| 196 | 0.46300e+02 0.23670e+00
|
|---|
| 197 | 0.16337e+02 0.44028e+00
|
|---|
| 198 | 0.59828e+01 0.36473e+00
|
|---|
| 199 | })
|
|---|
| 200 | (type: [am=s]
|
|---|
| 201 | {exp coef:0} = {
|
|---|
| 202 | 0.22173e+04 0.21421e-05
|
|---|
| 203 | 0.50474e+03 0.57894e-04
|
|---|
| 204 | 0.14287e+03 0.80314e-03
|
|---|
| 205 | 0.46300e+02 0.73144e-02
|
|---|
| 206 | 0.16337e+02 0.40696e-01
|
|---|
| 207 | 0.59828e+01 0.91877e-01
|
|---|
| 208 | 0.16718e+01 -0.21057e+00
|
|---|
| 209 | })
|
|---|
| 210 | (type: [am=s]
|
|---|
| 211 | {exp coef:0} = {
|
|---|
| 212 | 0.64662e+00 0.10000e+01
|
|---|
| 213 | })
|
|---|
| 214 | (type: [am=s]
|
|---|
| 215 | {exp coef:0} = {
|
|---|
| 216 | 0.21669e+00 0.10000e+01
|
|---|
| 217 | })
|
|---|
| 218 | (type: [am=p]
|
|---|
| 219 | {exp coef:0} = {
|
|---|
| 220 | 0.60424e+02 0.68724e-02
|
|---|
| 221 | 0.13935e+02 0.49025e-01
|
|---|
| 222 | 0.41531e+01 0.18189e+00
|
|---|
| 223 | 0.14158e+01 0.37559e+00
|
|---|
| 224 | })
|
|---|
| 225 | (type: [am=p]
|
|---|
| 226 | {exp coef:0} = {
|
|---|
| 227 | 0.47549e+00 0.10000e+01
|
|---|
| 228 | })
|
|---|
| 229 | (type: [am=p]
|
|---|
| 230 | {exp coef:0} = {
|
|---|
| 231 | 0.14529e+00 0.10000e+01
|
|---|
| 232 | })
|
|---|
| 233 | (type: [(am=d puream=1)]
|
|---|
| 234 | {exp coef:0} = {
|
|---|
| 235 | 0.22000e+01 0.10000e+01
|
|---|
| 236 | })
|
|---|
| 237 | (type: [(am=d puream=1)]
|
|---|
| 238 | {exp coef:0} = {
|
|---|
| 239 | 0.65000e+00 0.10000e+01
|
|---|
| 240 | })
|
|---|
| 241 | (type: [(am=f puream=1)]
|
|---|
| 242 | {exp coef:0} = {
|
|---|
| 243 | 0.11000e+01 0.10000e+01
|
|---|
| 244 | })
|
|---|
| 245 | (type: [am=s]
|
|---|
| 246 | {exp coef:0} = {
|
|---|
| 247 | 0.68141e-01 0.10000e+01
|
|---|
| 248 | })
|
|---|
| 249 | (type: [am=p]
|
|---|
| 250 | {exp coef:0} = {
|
|---|
| 251 | 0.41871e-01 0.10000e+01
|
|---|
| 252 | })
|
|---|
| 253 | (type: [(am=d puream=1)]
|
|---|
| 254 | {exp coef:0} = {
|
|---|
| 255 | 0.12561e+00 0.10000e+01
|
|---|
| 256 | })
|
|---|
| 257 | (type: [(am=f puream=1)]
|
|---|
| 258 | {exp coef:0} = {
|
|---|
| 259 | 0.16748e+00 0.10000e+01
|
|---|
| 260 | })
|
|---|
| 261 | ]
|
|---|
| 262 | fluorine: "pc-2-aug": [
|
|---|
| 263 | (type: [am=s]
|
|---|
| 264 | {exp coef:0} = {
|
|---|
| 265 | 0.19127e+05 0.52247e-03
|
|---|
| 266 | 0.28689e+04 0.40398e-02
|
|---|
| 267 | 0.65304e+03 0.20758e-01
|
|---|
| 268 | 0.18485e+03 0.80796e-01
|
|---|
| 269 | 0.59949e+02 0.23360e+00
|
|---|
| 270 | 0.21190e+02 0.43957e+00
|
|---|
| 271 | 0.77846e+01 0.37047e+00
|
|---|
| 272 | })
|
|---|
| 273 | (type: [am=s]
|
|---|
| 274 | {exp coef:0} = {
|
|---|
| 275 | 0.28689e+04 0.23704e-05
|
|---|
| 276 | 0.65304e+03 0.56239e-04
|
|---|
| 277 | 0.18485e+03 0.80276e-03
|
|---|
| 278 | 0.59949e+02 0.72679e-02
|
|---|
| 279 | 0.21190e+02 0.40910e-01
|
|---|
| 280 | 0.77846e+01 0.93109e-01
|
|---|
| 281 | 0.22305e+01 -0.20301e+00
|
|---|
| 282 | })
|
|---|
| 283 | (type: [am=s]
|
|---|
| 284 | {exp coef:0} = {
|
|---|
| 285 | 0.85409e+00 0.10000e+01
|
|---|
| 286 | })
|
|---|
| 287 | (type: [am=s]
|
|---|
| 288 | {exp coef:0} = {
|
|---|
| 289 | 0.28336e+00 0.10000e+01
|
|---|
| 290 | })
|
|---|
| 291 | (type: [am=p]
|
|---|
| 292 | {exp coef:0} = {
|
|---|
| 293 | 0.77639e+02 0.70197e-02
|
|---|
| 294 | 0.17965e+02 0.50148e-01
|
|---|
| 295 | 0.54005e+01 0.18513e+00
|
|---|
| 296 | 0.18423e+01 0.37517e+00
|
|---|
| 297 | })
|
|---|
| 298 | (type: [am=p]
|
|---|
| 299 | {exp coef:0} = {
|
|---|
| 300 | 0.61532e+00 0.10000e+01
|
|---|
| 301 | })
|
|---|
| 302 | (type: [am=p]
|
|---|
| 303 | {exp coef:0} = {
|
|---|
| 304 | 0.18489e+00 0.10000e+01
|
|---|
| 305 | })
|
|---|
| 306 | (type: [(am=d puream=1)]
|
|---|
| 307 | {exp coef:0} = {
|
|---|
| 308 | 0.28000e+01 0.10000e+01
|
|---|
| 309 | })
|
|---|
| 310 | (type: [(am=d puream=1)]
|
|---|
| 311 | {exp coef:0} = {
|
|---|
| 312 | 0.80000e+00 0.10000e+01
|
|---|
| 313 | })
|
|---|
| 314 | (type: [(am=f puream=1)]
|
|---|
| 315 | {exp coef:0} = {
|
|---|
| 316 | 0.12000e+01 0.10000e+01
|
|---|
| 317 | })
|
|---|
| 318 | (type: [am=s]
|
|---|
| 319 | {exp coef:0} = {
|
|---|
| 320 | 0.88276e-01 0.10000e+01
|
|---|
| 321 | })
|
|---|
| 322 | (type: [am=p]
|
|---|
| 323 | {exp coef:0} = {
|
|---|
| 324 | 0.52376e-01 0.10000e+01
|
|---|
| 325 | })
|
|---|
| 326 | (type: [(am=d puream=1)]
|
|---|
| 327 | {exp coef:0} = {
|
|---|
| 328 | 0.15713e+00 0.10000e+01
|
|---|
| 329 | })
|
|---|
| 330 | (type: [(am=f puream=1)]
|
|---|
| 331 | {exp coef:0} = {
|
|---|
| 332 | 0.20951e+00 0.10000e+01
|
|---|
| 333 | })
|
|---|
| 334 | ]
|
|---|
| 335 | silicon: "pc-2-aug": [
|
|---|
| 336 | (type: [am=s]
|
|---|
| 337 | {exp coef:0} = {
|
|---|
| 338 | 0.12004e+06 0.16075e-03
|
|---|
| 339 | 0.17991e+05 0.12472e-02
|
|---|
| 340 | 0.40948e+04 0.65040e-02
|
|---|
| 341 | 0.11596e+04 0.26665e-01
|
|---|
| 342 | 0.37800e+03 0.88816e-01
|
|---|
| 343 | 0.13593e+03 0.22932e+00
|
|---|
| 344 | 0.52411e+02 0.40025e+00
|
|---|
| 345 | 0.20927e+02 0.33828e+00
|
|---|
| 346 | 0.77130e+01 0.65512e-01
|
|---|
| 347 | })
|
|---|
| 348 | (type: [am=s]
|
|---|
| 349 | {exp coef:0} = {
|
|---|
| 350 | 0.40948e+04 -0.21124e-05
|
|---|
| 351 | 0.11596e+04 -0.69157e-04
|
|---|
| 352 | 0.37800e+03 -0.48080e-03
|
|---|
| 353 | 0.13593e+03 -0.41694e-02
|
|---|
| 354 | 0.52411e+02 -0.17674e-01
|
|---|
| 355 | 0.20927e+02 -0.42891e-01
|
|---|
| 356 | 0.77130e+01 0.45368e-01
|
|---|
| 357 | 0.31604e+01 0.13904e+00
|
|---|
| 358 | })
|
|---|
| 359 | (type: [am=s]
|
|---|
| 360 | {exp coef:0} = {
|
|---|
| 361 | 0.40948e+04 0.39897e-05
|
|---|
| 362 | 0.11596e+04 0.50203e-04
|
|---|
| 363 | 0.37800e+03 0.57553e-03
|
|---|
| 364 | 0.13593e+03 0.41524e-02
|
|---|
| 365 | 0.52411e+02 0.20437e-01
|
|---|
| 366 | 0.20927e+02 0.46998e-01
|
|---|
| 367 | 0.77130e+01 -0.43986e-01
|
|---|
| 368 | 0.31604e+01 -0.33957e+00
|
|---|
| 369 | 0.12348e+01 -0.35038e+00
|
|---|
| 370 | })
|
|---|
| 371 | (type: [am=s]
|
|---|
| 372 | {exp coef:0} = {
|
|---|
| 373 | 0.26775e+00 0.10000e+01
|
|---|
| 374 | })
|
|---|
| 375 | (type: [am=s]
|
|---|
| 376 | {exp coef:0} = {
|
|---|
| 377 | 0.94067e-01 0.10000e+01
|
|---|
| 378 | })
|
|---|
| 379 | (type: [am=p]
|
|---|
| 380 | {exp coef:0} = {
|
|---|
| 381 | 0.67713e+03 0.10925e-02
|
|---|
| 382 | 0.16067e+03 0.89601e-02
|
|---|
| 383 | 0.51585e+02 0.44744e-01
|
|---|
| 384 | 0.18948e+02 0.14748e+00
|
|---|
| 385 | 0.76163e+01 0.31480e+00
|
|---|
| 386 | 0.31317e+01 0.41339e+00
|
|---|
| 387 | 0.12703e+01 0.26440e+00
|
|---|
| 388 | })
|
|---|
| 389 | (type: [am=p]
|
|---|
| 390 | {exp coef:0} = {
|
|---|
| 391 | 0.16067e+03 0.79014e-05
|
|---|
| 392 | 0.51585e+02 -0.13613e-03
|
|---|
| 393 | 0.18948e+02 -0.90378e-03
|
|---|
| 394 | 0.76163e+01 -0.55863e-02
|
|---|
| 395 | 0.31317e+01 -0.10141e-01
|
|---|
| 396 | 0.12703e+01 0.18661e-01
|
|---|
| 397 | 0.43332e+00 0.28890e+00
|
|---|
| 398 | })
|
|---|
| 399 | (type: [am=p]
|
|---|
| 400 | {exp coef:0} = {
|
|---|
| 401 | 0.16088e+00 0.10000e+01
|
|---|
| 402 | })
|
|---|
| 403 | (type: [am=p]
|
|---|
| 404 | {exp coef:0} = {
|
|---|
| 405 | 0.54883e-01 0.10000e+01
|
|---|
| 406 | })
|
|---|
| 407 | (type: [(am=d puream=1)]
|
|---|
| 408 | {exp coef:0} = {
|
|---|
| 409 | 0.16800e+01 0.10000e+01
|
|---|
| 410 | })
|
|---|
| 411 | (type: [(am=d puream=1)]
|
|---|
| 412 | {exp coef:0} = {
|
|---|
| 413 | 0.38000e+00 0.10000e+01
|
|---|
| 414 | })
|
|---|
| 415 | (type: [(am=f puream=1)]
|
|---|
| 416 | {exp coef:0} = {
|
|---|
| 417 | 0.54000e+00 0.10000e+01
|
|---|
| 418 | })
|
|---|
| 419 | (type: [am=s]
|
|---|
| 420 | {exp coef:0} = {
|
|---|
| 421 | 0.30878e-01 0.10000e+01
|
|---|
| 422 | })
|
|---|
| 423 | (type: [am=p]
|
|---|
| 424 | {exp coef:0} = {
|
|---|
| 425 | 0.17527e-01 0.10000e+01
|
|---|
| 426 | })
|
|---|
| 427 | (type: [(am=d puream=1)]
|
|---|
| 428 | {exp coef:0} = {
|
|---|
| 429 | 0.52580e-01 0.10000e+01
|
|---|
| 430 | })
|
|---|
| 431 | (type: [(am=f puream=1)]
|
|---|
| 432 | {exp coef:0} = {
|
|---|
| 433 | 0.70107e-01 0.10000e+01
|
|---|
| 434 | })
|
|---|
| 435 | ]
|
|---|
| 436 | phosphorus: "pc-2-aug": [
|
|---|
| 437 | (type: [am=s]
|
|---|
| 438 | {exp coef:0} = {
|
|---|
| 439 | 0.14568e+06 0.15016e-03
|
|---|
| 440 | 0.21836e+05 0.11650e-02
|
|---|
| 441 | 0.49699e+04 0.60798e-02
|
|---|
| 442 | 0.14073e+04 0.24968e-01
|
|---|
| 443 | 0.45878e+03 0.83637e-01
|
|---|
| 444 | 0.16508e+03 0.21863e+00
|
|---|
| 445 | 0.63744e+02 0.39234e+00
|
|---|
| 446 | 0.25598e+02 0.35038e+00
|
|---|
| 447 | 0.99307e+01 0.77287e-01
|
|---|
| 448 | })
|
|---|
| 449 | (type: [am=s]
|
|---|
| 450 | {exp coef:0} = {
|
|---|
| 451 | 0.14073e+04 -0.87601e-04
|
|---|
| 452 | 0.45878e+03 -0.52745e-03
|
|---|
| 453 | 0.16508e+03 -0.49575e-02
|
|---|
| 454 | 0.63744e+02 -0.20535e-01
|
|---|
| 455 | 0.25598e+02 -0.55030e-01
|
|---|
| 456 | 0.99307e+01 0.41583e-01
|
|---|
| 457 | 0.39686e+01 0.17029e+00
|
|---|
| 458 | })
|
|---|
| 459 | (type: [am=s]
|
|---|
| 460 | {exp coef:0} = {
|
|---|
| 461 | 0.14073e+04 0.30955e-04
|
|---|
| 462 | 0.45878e+03 0.35776e-03
|
|---|
| 463 | 0.16508e+03 0.26123e-02
|
|---|
| 464 | 0.63744e+02 0.13204e-01
|
|---|
| 465 | 0.25598e+02 0.32848e-01
|
|---|
| 466 | 0.99307e+01 -0.18182e-01
|
|---|
| 467 | 0.39686e+01 -0.25722e+00
|
|---|
| 468 | 0.15565e+01 -0.30682e+00
|
|---|
| 469 | })
|
|---|
| 470 | (type: [am=s]
|
|---|
| 471 | {exp coef:0} = {
|
|---|
| 472 | 0.35404e+00 0.10000e+01
|
|---|
| 473 | })
|
|---|
| 474 | (type: [am=s]
|
|---|
| 475 | {exp coef:0} = {
|
|---|
| 476 | 0.12394e+00 0.10000e+01
|
|---|
| 477 | })
|
|---|
| 478 | (type: [am=p]
|
|---|
| 479 | {exp coef:0} = {
|
|---|
| 480 | 0.82623e+03 0.10225e-02
|
|---|
| 481 | 0.19602e+03 0.84472e-02
|
|---|
| 482 | 0.62951e+02 0.42664e-01
|
|---|
| 483 | 0.23222e+02 0.14239e+00
|
|---|
| 484 | 0.93885e+01 0.31059e+00
|
|---|
| 485 | 0.38997e+01 0.41672e+00
|
|---|
| 486 | 0.16048e+01 0.26618e+00
|
|---|
| 487 | })
|
|---|
| 488 | (type: [am=p]
|
|---|
| 489 | {exp coef:0} = {
|
|---|
| 490 | 0.19602e+03 0.41082e-05
|
|---|
| 491 | 0.62951e+02 -0.15057e-03
|
|---|
| 492 | 0.23222e+02 -0.11141e-02
|
|---|
| 493 | 0.93885e+01 -0.64942e-02
|
|---|
| 494 | 0.38997e+01 -0.12469e-01
|
|---|
| 495 | 0.16048e+01 0.23458e-01
|
|---|
| 496 | 0.56053e+00 0.32270e+00
|
|---|
| 497 | })
|
|---|
| 498 | (type: [am=p]
|
|---|
| 499 | {exp coef:0} = {
|
|---|
| 500 | 0.21175e+00 0.10000e+01
|
|---|
| 501 | })
|
|---|
| 502 | (type: [am=p]
|
|---|
| 503 | {exp coef:0} = {
|
|---|
| 504 | 0.73486e-01 0.10000e+01
|
|---|
| 505 | })
|
|---|
| 506 | (type: [(am=d puream=1)]
|
|---|
| 507 | {exp coef:0} = {
|
|---|
| 508 | 0.18900e+01 0.10000e+01
|
|---|
| 509 | })
|
|---|
| 510 | (type: [(am=d puream=1)]
|
|---|
| 511 | {exp coef:0} = {
|
|---|
| 512 | 0.43000e+00 0.10000e+01
|
|---|
| 513 | })
|
|---|
| 514 | (type: [(am=f puream=1)]
|
|---|
| 515 | {exp coef:0} = {
|
|---|
| 516 | 0.60000e+00 0.10000e+01
|
|---|
| 517 | })
|
|---|
| 518 | (type: [am=s]
|
|---|
| 519 | {exp coef:0} = {
|
|---|
| 520 | 0.40548e-01 0.10000e+01
|
|---|
| 521 | })
|
|---|
| 522 | (type: [am=p]
|
|---|
| 523 | {exp coef:0} = {
|
|---|
| 524 | 0.23848e-01 0.10000e+01
|
|---|
| 525 | })
|
|---|
| 526 | (type: [(am=d puream=1)]
|
|---|
| 527 | {exp coef:0} = {
|
|---|
| 528 | 0.71543e-01 0.10000e+01
|
|---|
| 529 | })
|
|---|
| 530 | (type: [(am=f puream=1)]
|
|---|
| 531 | {exp coef:0} = {
|
|---|
| 532 | 0.95390e-01 0.10000e+01
|
|---|
| 533 | })
|
|---|
| 534 | ]
|
|---|
| 535 | sulfur: "pc-2-aug": [
|
|---|
| 536 | (type: [am=s]
|
|---|
| 537 | {exp coef:0} = {
|
|---|
| 538 | 0.17203e+06 0.14353e-03
|
|---|
| 539 | 0.25783e+05 0.11137e-02
|
|---|
| 540 | 0.58682e+04 0.58143e-02
|
|---|
| 541 | 0.16617e+04 0.23903e-01
|
|---|
| 542 | 0.54175e+03 0.80354e-01
|
|---|
| 543 | 0.19501e+03 0.21175e+00
|
|---|
| 544 | 0.75396e+02 0.38664e+00
|
|---|
| 545 | 0.30407e+02 0.35747e+00
|
|---|
| 546 | 0.12121e+02 0.86131e-01
|
|---|
| 547 | })
|
|---|
| 548 | (type: [am=s]
|
|---|
| 549 | {exp coef:0} = {
|
|---|
| 550 | 0.16617e+04 -0.90480e-04
|
|---|
| 551 | 0.54175e+03 -0.50105e-03
|
|---|
| 552 | 0.19501e+03 -0.49510e-02
|
|---|
| 553 | 0.75396e+02 -0.20252e-01
|
|---|
| 554 | 0.30407e+02 -0.57388e-01
|
|---|
| 555 | 0.12121e+02 0.34847e-01
|
|---|
| 556 | 0.47777e+01 0.16833e+00
|
|---|
| 557 | })
|
|---|
| 558 | (type: [am=s]
|
|---|
| 559 | {exp coef:0} = {
|
|---|
| 560 | 0.16617e+04 0.28367e-04
|
|---|
| 561 | 0.54175e+03 0.32591e-03
|
|---|
| 562 | 0.19501e+03 0.24131e-02
|
|---|
| 563 | 0.75396e+02 0.12352e-01
|
|---|
| 564 | 0.30407e+02 0.32119e-01
|
|---|
| 565 | 0.12121e+02 -0.11611e-01
|
|---|
| 566 | 0.47777e+01 -0.25542e+00
|
|---|
| 567 | 0.18906e+01 -0.31384e+00
|
|---|
| 568 | })
|
|---|
| 569 | (type: [am=s]
|
|---|
| 570 | {exp coef:0} = {
|
|---|
| 571 | 0.44686e+00 0.10000e+01
|
|---|
| 572 | })
|
|---|
| 573 | (type: [am=s]
|
|---|
| 574 | {exp coef:0} = {
|
|---|
| 575 | 0.15621e+00 0.10000e+01
|
|---|
| 576 | })
|
|---|
| 577 | (type: [am=p]
|
|---|
| 578 | {exp coef:0} = {
|
|---|
| 579 | 0.96812e+03 0.10048e-02
|
|---|
| 580 | 0.22970e+03 0.83313e-02
|
|---|
| 581 | 0.73833e+02 0.42260e-01
|
|---|
| 582 | 0.27312e+02 0.14206e+00
|
|---|
| 583 | 0.11074e+02 0.31256e+00
|
|---|
| 584 | 0.46307e+01 0.41933e+00
|
|---|
| 585 | 0.19299e+01 0.25924e+00
|
|---|
| 586 | })
|
|---|
| 587 | (type: [am=p]
|
|---|
| 588 | {exp coef:0} = {
|
|---|
| 589 | 0.22970e+03 -0.80693e-05
|
|---|
| 590 | 0.73833e+02 -0.16943e-03
|
|---|
| 591 | 0.27312e+02 -0.15243e-02
|
|---|
| 592 | 0.11074e+02 -0.71993e-02
|
|---|
| 593 | 0.46307e+01 -0.16113e-01
|
|---|
| 594 | 0.19299e+01 0.34234e-01
|
|---|
| 595 | 0.68783e+00 0.35518e+00
|
|---|
| 596 | })
|
|---|
| 597 | (type: [am=p]
|
|---|
| 598 | {exp coef:0} = {
|
|---|
| 599 | 0.25663e+00 0.10000e+01
|
|---|
| 600 | })
|
|---|
| 601 | (type: [am=p]
|
|---|
| 602 | {exp coef:0} = {
|
|---|
| 603 | 0.87251e-01 0.10000e+01
|
|---|
| 604 | })
|
|---|
| 605 | (type: [(am=d puream=1)]
|
|---|
| 606 | {exp coef:0} = {
|
|---|
| 607 | 0.21000e+01 0.10000e+01
|
|---|
| 608 | })
|
|---|
| 609 | (type: [(am=d puream=1)]
|
|---|
| 610 | {exp coef:0} = {
|
|---|
| 611 | 0.48000e+00 0.10000e+01
|
|---|
| 612 | })
|
|---|
| 613 | (type: [(am=f puream=1)]
|
|---|
| 614 | {exp coef:0} = {
|
|---|
| 615 | 0.66000e+00 0.10000e+01
|
|---|
| 616 | })
|
|---|
| 617 | (type: [am=s]
|
|---|
| 618 | {exp coef:0} = {
|
|---|
| 619 | 0.51037e-01 0.10000e+01
|
|---|
| 620 | })
|
|---|
| 621 | (type: [am=p]
|
|---|
| 622 | {exp coef:0} = {
|
|---|
| 623 | 0.27776e-01 0.10000e+01
|
|---|
| 624 | })
|
|---|
| 625 | (type: [(am=d puream=1)]
|
|---|
| 626 | {exp coef:0} = {
|
|---|
| 627 | 0.83327e-01 0.10000e+01
|
|---|
| 628 | })
|
|---|
| 629 | (type: [(am=f puream=1)]
|
|---|
| 630 | {exp coef:0} = {
|
|---|
| 631 | 0.11110e+00 0.10000e+01
|
|---|
| 632 | })
|
|---|
| 633 | ]
|
|---|
| 634 | chlorine: "pc-2-aug": [
|
|---|
| 635 | (type: [am=s]
|
|---|
| 636 | {exp coef:0} = {
|
|---|
| 637 | 0.20115e+06 0.13753e-03
|
|---|
| 638 | 0.30146e+05 0.10671e-02
|
|---|
| 639 | 0.68610e+04 0.55737e-02
|
|---|
| 640 | 0.19428e+04 0.22935e-01
|
|---|
| 641 | 0.63342e+03 0.77354e-01
|
|---|
| 642 | 0.22810e+03 0.20534e+00
|
|---|
| 643 | 0.88288e+02 0.38093e+00
|
|---|
| 644 | 0.35750e+02 0.36361e+00
|
|---|
| 645 | 0.14571e+02 0.95182e-01
|
|---|
| 646 | })
|
|---|
| 647 | (type: [am=s]
|
|---|
| 648 | {exp coef:0} = {
|
|---|
| 649 | 0.19428e+04 -0.94653e-04
|
|---|
| 650 | 0.63342e+03 -0.48337e-03
|
|---|
| 651 | 0.22810e+03 -0.50009e-02
|
|---|
| 652 | 0.88288e+02 -0.20230e-01
|
|---|
| 653 | 0.35750e+02 -0.60209e-01
|
|---|
| 654 | 0.14571e+02 0.29195e-01
|
|---|
| 655 | 0.56580e+01 0.16993e+00
|
|---|
| 656 | })
|
|---|
| 657 | (type: [am=s]
|
|---|
| 658 | {exp coef:0} = {
|
|---|
| 659 | 0.19428e+04 0.24868e-04
|
|---|
| 660 | 0.63342e+03 0.28967e-03
|
|---|
| 661 | 0.22810e+03 0.21513e-02
|
|---|
| 662 | 0.88288e+02 0.11195e-01
|
|---|
| 663 | 0.35750e+02 0.30180e-01
|
|---|
| 664 | 0.14571e+02 -0.59456e-02
|
|---|
| 665 | 0.56580e+01 -0.24702e+00
|
|---|
| 666 | 0.22554e+01 -0.31412e+00
|
|---|
| 667 | })
|
|---|
| 668 | (type: [am=s]
|
|---|
| 669 | {exp coef:0} = {
|
|---|
| 670 | 0.54947e+00 0.10000e+01
|
|---|
| 671 | })
|
|---|
| 672 | (type: [am=s]
|
|---|
| 673 | {exp coef:0} = {
|
|---|
| 674 | 0.19126e+00 0.10000e+01
|
|---|
| 675 | })
|
|---|
| 676 | (type: [am=p]
|
|---|
| 677 | {exp coef:0} = {
|
|---|
| 678 | 0.11299e+04 0.97621e-03
|
|---|
| 679 | 0.26806e+03 0.81260e-02
|
|---|
| 680 | 0.86222e+02 0.41433e-01
|
|---|
| 681 | 0.31979e+02 0.14035e+00
|
|---|
| 682 | 0.13008e+02 0.31207e+00
|
|---|
| 683 | 0.54766e+01 0.42099e+00
|
|---|
| 684 | 0.23090e+01 0.25664e+00
|
|---|
| 685 | })
|
|---|
| 686 | (type: [am=p]
|
|---|
| 687 | {exp coef:0} = {
|
|---|
| 688 | 0.26806e+03 -0.11596e-04
|
|---|
| 689 | 0.86222e+02 -0.18289e-03
|
|---|
| 690 | 0.31979e+02 -0.17170e-02
|
|---|
| 691 | 0.13008e+02 -0.78974e-02
|
|---|
| 692 | 0.54766e+01 -0.18237e-01
|
|---|
| 693 | 0.23090e+01 0.40035e-01
|
|---|
| 694 | 0.84601e+00 0.36717e+00
|
|---|
| 695 | })
|
|---|
| 696 | (type: [am=p]
|
|---|
| 697 | {exp coef:0} = {
|
|---|
| 698 | 0.31659e+00 0.10000e+01
|
|---|
| 699 | })
|
|---|
| 700 | (type: [am=p]
|
|---|
| 701 | {exp coef:0} = {
|
|---|
| 702 | 0.10716e+00 0.10000e+01
|
|---|
| 703 | })
|
|---|
| 704 | (type: [(am=d puream=1)]
|
|---|
| 705 | {exp coef:0} = {
|
|---|
| 706 | 0.23100e+01 0.10000e+01
|
|---|
| 707 | })
|
|---|
| 708 | (type: [(am=d puream=1)]
|
|---|
| 709 | {exp coef:0} = {
|
|---|
| 710 | 0.52000e+00 0.10000e+01
|
|---|
| 711 | })
|
|---|
| 712 | (type: [(am=f puream=1)]
|
|---|
| 713 | {exp coef:0} = {
|
|---|
| 714 | 0.72000e+00 0.10000e+01
|
|---|
| 715 | })
|
|---|
| 716 | (type: [am=s]
|
|---|
| 717 | {exp coef:0} = {
|
|---|
| 718 | 0.62241e-01 0.10000e+01
|
|---|
| 719 | })
|
|---|
| 720 | (type: [am=p]
|
|---|
| 721 | {exp coef:0} = {
|
|---|
| 722 | 0.33970e-01 0.10000e+01
|
|---|
| 723 | })
|
|---|
| 724 | (type: [(am=d puream=1)]
|
|---|
| 725 | {exp coef:0} = {
|
|---|
| 726 | 0.10191e+00 0.10000e+01
|
|---|
| 727 | })
|
|---|
| 728 | (type: [(am=f puream=1)]
|
|---|
| 729 | {exp coef:0} = {
|
|---|
| 730 | 0.13588e+00 0.10000e+01
|
|---|
| 731 | })
|
|---|
| 732 | ]
|
|---|
| 733 | )
|
|---|
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