Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
Line | |
---|
1 | basis: (
|
---|
2 | hydrogen: "pc-2": [
|
---|
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 | ]
|
---|
31 | carbon: "pc-2": [
|
---|
32 | (type: [am=s]
|
---|
33 | {exp coef:0} = {
|
---|
34 | 0.78571e+04 0.56822e-03
|
---|
35 | 0.11787e+04 0.43912e-02
|
---|
36 | 0.26832e+03 0.22503e-01
|
---|
37 | 0.75948e+02 0.86643e-01
|
---|
38 | 0.24559e+02 0.24406e+00
|
---|
39 | 0.86212e+01 0.44133e+00
|
---|
40 | 0.31278e+01 0.35342e+00
|
---|
41 | })
|
---|
42 | (type: [am=s]
|
---|
43 | {exp coef:0} = {
|
---|
44 | 0.11787e+04 0.96183e-06
|
---|
45 | 0.26832e+03 0.62126e-04
|
---|
46 | 0.75948e+02 0.77125e-03
|
---|
47 | 0.24559e+02 0.73217e-02
|
---|
48 | 0.86212e+01 0.39106e-01
|
---|
49 | 0.31278e+01 0.89222e-01
|
---|
50 | 0.82202e+00 -0.21859e+00
|
---|
51 | })
|
---|
52 | (type: [am=s]
|
---|
53 | {exp coef:0} = {
|
---|
54 | 0.33017e+00 0.10000e+01
|
---|
55 | })
|
---|
56 | (type: [am=s]
|
---|
57 | {exp coef:0} = {
|
---|
58 | 0.11463e+00 0.10000e+01
|
---|
59 | })
|
---|
60 | (type: [am=p]
|
---|
61 | {exp coef:0} = {
|
---|
62 | 0.33775e+02 0.59791e-02
|
---|
63 | 0.76766e+01 0.43276e-01
|
---|
64 | 0.22357e+01 0.16125e+00
|
---|
65 | 0.76447e+00 0.36373e+00
|
---|
66 | })
|
---|
67 | (type: [am=p]
|
---|
68 | {exp coef:0} = {
|
---|
69 | 0.26232e+00 0.10000e+01
|
---|
70 | })
|
---|
71 | (type: [am=p]
|
---|
72 | {exp coef:0} = {
|
---|
73 | 0.84638e-01 0.10000e+01
|
---|
74 | })
|
---|
75 | (type: [(am=d puream=1)]
|
---|
76 | {exp coef:0} = {
|
---|
77 | 0.14000e+01 0.10000e+01
|
---|
78 | })
|
---|
79 | (type: [(am=d puream=1)]
|
---|
80 | {exp coef:0} = {
|
---|
81 | 0.45000e+00 0.10000e+01
|
---|
82 | })
|
---|
83 | (type: [(am=f puream=1)]
|
---|
84 | {exp coef:0} = {
|
---|
85 | 0.95000e+00 0.10000e+01
|
---|
86 | })
|
---|
87 | ]
|
---|
88 | nitrogen: "pc-2": [
|
---|
89 | (type: [am=s]
|
---|
90 | {exp coef:0} = {
|
---|
91 | 0.11101e+05 0.54570e-03
|
---|
92 | 0.16653e+04 0.42181e-02
|
---|
93 | 0.37908e+03 0.21645e-01
|
---|
94 | 0.10730e+03 0.83776e-01
|
---|
95 | 0.34747e+02 0.23881e+00
|
---|
96 | 0.12249e+02 0.43994e+00
|
---|
97 | 0.44743e+01 0.36364e+00
|
---|
98 | })
|
---|
99 | (type: [am=s]
|
---|
100 | {exp coef:0} = {
|
---|
101 | 0.16653e+04 0.15006e-05
|
---|
102 | 0.37908e+03 0.58753e-04
|
---|
103 | 0.10730e+03 0.77453e-03
|
---|
104 | 0.34747e+02 0.72161e-02
|
---|
105 | 0.12249e+02 0.39338e-01
|
---|
106 | 0.44743e+01 0.90611e-01
|
---|
107 | 0.12404e+01 -0.19882e+00
|
---|
108 | })
|
---|
109 | (type: [am=s]
|
---|
110 | {exp coef:0} = {
|
---|
111 | 0.48743e+00 0.10000e+01
|
---|
112 | })
|
---|
113 | (type: [am=s]
|
---|
114 | {exp coef:0} = {
|
---|
115 | 0.16484e+00 0.10000e+01
|
---|
116 | })
|
---|
117 | (type: [am=p]
|
---|
118 | {exp coef:0} = {
|
---|
119 | 0.47934e+02 0.61706e-02
|
---|
120 | 0.10999e+02 0.44260e-01
|
---|
121 | 0.32472e+01 0.16825e+00
|
---|
122 | 0.11114e+01 0.36848e+00
|
---|
123 | })
|
---|
124 | (type: [am=p]
|
---|
125 | {exp coef:0} = {
|
---|
126 | 0.37988e+00 0.10000e+01
|
---|
127 | })
|
---|
128 | (type: [am=p]
|
---|
129 | {exp coef:0} = {
|
---|
130 | 0.12068e+00 0.10000e+01
|
---|
131 | })
|
---|
132 | (type: [(am=d puream=1)]
|
---|
133 | {exp coef:0} = {
|
---|
134 | 0.18000e+01 0.10000e+01
|
---|
135 | })
|
---|
136 | (type: [(am=d puream=1)]
|
---|
137 | {exp coef:0} = {
|
---|
138 | 0.55000e+00 0.10000e+01
|
---|
139 | })
|
---|
140 | (type: [(am=f puream=1)]
|
---|
141 | {exp coef:0} = {
|
---|
142 | 0.10200e+01 0.10000e+01
|
---|
143 | })
|
---|
144 | ]
|
---|
145 | oxygen: "pc-2": [
|
---|
146 | (type: [am=s]
|
---|
147 | {exp coef:0} = {
|
---|
148 | 0.14782e+05 0.53516e-03
|
---|
149 | 0.22173e+04 0.41373e-02
|
---|
150 | 0.50474e+03 0.21244e-01
|
---|
151 | 0.14287e+03 0.82447e-01
|
---|
152 | 0.46300e+02 0.23670e+00
|
---|
153 | 0.16337e+02 0.44028e+00
|
---|
154 | 0.59828e+01 0.36473e+00
|
---|
155 | })
|
---|
156 | (type: [am=s]
|
---|
157 | {exp coef:0} = {
|
---|
158 | 0.22173e+04 0.21421e-05
|
---|
159 | 0.50474e+03 0.57894e-04
|
---|
160 | 0.14287e+03 0.80314e-03
|
---|
161 | 0.46300e+02 0.73144e-02
|
---|
162 | 0.16337e+02 0.40696e-01
|
---|
163 | 0.59828e+01 0.91877e-01
|
---|
164 | 0.16718e+01 -0.21057e+00
|
---|
165 | })
|
---|
166 | (type: [am=s]
|
---|
167 | {exp coef:0} = {
|
---|
168 | 0.64662e+00 0.10000e+01
|
---|
169 | })
|
---|
170 | (type: [am=s]
|
---|
171 | {exp coef:0} = {
|
---|
172 | 0.21669e+00 0.10000e+01
|
---|
173 | })
|
---|
174 | (type: [am=p]
|
---|
175 | {exp coef:0} = {
|
---|
176 | 0.60424e+02 0.68724e-02
|
---|
177 | 0.13935e+02 0.49025e-01
|
---|
178 | 0.41531e+01 0.18189e+00
|
---|
179 | 0.14158e+01 0.37559e+00
|
---|
180 | })
|
---|
181 | (type: [am=p]
|
---|
182 | {exp coef:0} = {
|
---|
183 | 0.47549e+00 0.10000e+01
|
---|
184 | })
|
---|
185 | (type: [am=p]
|
---|
186 | {exp coef:0} = {
|
---|
187 | 0.14529e+00 0.10000e+01
|
---|
188 | })
|
---|
189 | (type: [(am=d puream=1)]
|
---|
190 | {exp coef:0} = {
|
---|
191 | 0.22000e+01 0.10000e+01
|
---|
192 | })
|
---|
193 | (type: [(am=d puream=1)]
|
---|
194 | {exp coef:0} = {
|
---|
195 | 0.65000e+00 0.10000e+01
|
---|
196 | })
|
---|
197 | (type: [(am=f puream=1)]
|
---|
198 | {exp coef:0} = {
|
---|
199 | 0.11000e+01 0.10000e+01
|
---|
200 | })
|
---|
201 | ]
|
---|
202 | fluorine: "pc-2": [
|
---|
203 | (type: [am=s]
|
---|
204 | {exp coef:0} = {
|
---|
205 | 0.19127e+05 0.52247e-03
|
---|
206 | 0.28689e+04 0.40398e-02
|
---|
207 | 0.65304e+03 0.20758e-01
|
---|
208 | 0.18485e+03 0.80796e-01
|
---|
209 | 0.59949e+02 0.23360e+00
|
---|
210 | 0.21190e+02 0.43957e+00
|
---|
211 | 0.77846e+01 0.37047e+00
|
---|
212 | })
|
---|
213 | (type: [am=s]
|
---|
214 | {exp coef:0} = {
|
---|
215 | 0.28689e+04 0.23704e-05
|
---|
216 | 0.65304e+03 0.56239e-04
|
---|
217 | 0.18485e+03 0.80276e-03
|
---|
218 | 0.59949e+02 0.72679e-02
|
---|
219 | 0.21190e+02 0.40910e-01
|
---|
220 | 0.77846e+01 0.93109e-01
|
---|
221 | 0.22305e+01 -0.20301e+00
|
---|
222 | })
|
---|
223 | (type: [am=s]
|
---|
224 | {exp coef:0} = {
|
---|
225 | 0.85409e+00 0.10000e+01
|
---|
226 | })
|
---|
227 | (type: [am=s]
|
---|
228 | {exp coef:0} = {
|
---|
229 | 0.28336e+00 0.10000e+01
|
---|
230 | })
|
---|
231 | (type: [am=p]
|
---|
232 | {exp coef:0} = {
|
---|
233 | 0.77639e+02 0.70197e-02
|
---|
234 | 0.17965e+02 0.50148e-01
|
---|
235 | 0.54005e+01 0.18513e+00
|
---|
236 | 0.18423e+01 0.37517e+00
|
---|
237 | })
|
---|
238 | (type: [am=p]
|
---|
239 | {exp coef:0} = {
|
---|
240 | 0.61532e+00 0.10000e+01
|
---|
241 | })
|
---|
242 | (type: [am=p]
|
---|
243 | {exp coef:0} = {
|
---|
244 | 0.18489e+00 0.10000e+01
|
---|
245 | })
|
---|
246 | (type: [(am=d puream=1)]
|
---|
247 | {exp coef:0} = {
|
---|
248 | 0.28000e+01 0.10000e+01
|
---|
249 | })
|
---|
250 | (type: [(am=d puream=1)]
|
---|
251 | {exp coef:0} = {
|
---|
252 | 0.80000e+00 0.10000e+01
|
---|
253 | })
|
---|
254 | (type: [(am=f puream=1)]
|
---|
255 | {exp coef:0} = {
|
---|
256 | 0.12000e+01 0.10000e+01
|
---|
257 | })
|
---|
258 | ]
|
---|
259 | silicon: "pc-2": [
|
---|
260 | (type: [am=s]
|
---|
261 | {exp coef:0} = {
|
---|
262 | 0.12004e+06 0.16075e-03
|
---|
263 | 0.17991e+05 0.12472e-02
|
---|
264 | 0.40948e+04 0.65040e-02
|
---|
265 | 0.11596e+04 0.26665e-01
|
---|
266 | 0.37800e+03 0.88816e-01
|
---|
267 | 0.13593e+03 0.22932e+00
|
---|
268 | 0.52411e+02 0.40025e+00
|
---|
269 | 0.20927e+02 0.33828e+00
|
---|
270 | 0.77130e+01 0.65512e-01
|
---|
271 | })
|
---|
272 | (type: [am=s]
|
---|
273 | {exp coef:0} = {
|
---|
274 | 0.40948e+04 -0.21124e-05
|
---|
275 | 0.11596e+04 -0.69157e-04
|
---|
276 | 0.37800e+03 -0.48080e-03
|
---|
277 | 0.13593e+03 -0.41694e-02
|
---|
278 | 0.52411e+02 -0.17674e-01
|
---|
279 | 0.20927e+02 -0.42891e-01
|
---|
280 | 0.77130e+01 0.45368e-01
|
---|
281 | 0.31604e+01 0.13904e+00
|
---|
282 | })
|
---|
283 | (type: [am=s]
|
---|
284 | {exp coef:0} = {
|
---|
285 | 0.40948e+04 0.39897e-05
|
---|
286 | 0.11596e+04 0.50203e-04
|
---|
287 | 0.37800e+03 0.57553e-03
|
---|
288 | 0.13593e+03 0.41524e-02
|
---|
289 | 0.52411e+02 0.20437e-01
|
---|
290 | 0.20927e+02 0.46998e-01
|
---|
291 | 0.77130e+01 -0.43986e-01
|
---|
292 | 0.31604e+01 -0.33957e+00
|
---|
293 | 0.12348e+01 -0.35038e+00
|
---|
294 | })
|
---|
295 | (type: [am=s]
|
---|
296 | {exp coef:0} = {
|
---|
297 | 0.26775e+00 0.10000e+01
|
---|
298 | })
|
---|
299 | (type: [am=s]
|
---|
300 | {exp coef:0} = {
|
---|
301 | 0.94067e-01 0.10000e+01
|
---|
302 | })
|
---|
303 | (type: [am=p]
|
---|
304 | {exp coef:0} = {
|
---|
305 | 0.67713e+03 0.10925e-02
|
---|
306 | 0.16067e+03 0.89601e-02
|
---|
307 | 0.51585e+02 0.44744e-01
|
---|
308 | 0.18948e+02 0.14748e+00
|
---|
309 | 0.76163e+01 0.31480e+00
|
---|
310 | 0.31317e+01 0.41339e+00
|
---|
311 | 0.12703e+01 0.26440e+00
|
---|
312 | })
|
---|
313 | (type: [am=p]
|
---|
314 | {exp coef:0} = {
|
---|
315 | 0.16067e+03 0.79014e-05
|
---|
316 | 0.51585e+02 -0.13613e-03
|
---|
317 | 0.18948e+02 -0.90378e-03
|
---|
318 | 0.76163e+01 -0.55863e-02
|
---|
319 | 0.31317e+01 -0.10141e-01
|
---|
320 | 0.12703e+01 0.18661e-01
|
---|
321 | 0.43332e+00 0.28890e+00
|
---|
322 | })
|
---|
323 | (type: [am=p]
|
---|
324 | {exp coef:0} = {
|
---|
325 | 0.16088e+00 0.10000e+01
|
---|
326 | })
|
---|
327 | (type: [am=p]
|
---|
328 | {exp coef:0} = {
|
---|
329 | 0.54883e-01 0.10000e+01
|
---|
330 | })
|
---|
331 | (type: [(am=d puream=1)]
|
---|
332 | {exp coef:0} = {
|
---|
333 | 0.16800e+01 0.10000e+01
|
---|
334 | })
|
---|
335 | (type: [(am=d puream=1)]
|
---|
336 | {exp coef:0} = {
|
---|
337 | 0.38000e+00 0.10000e+01
|
---|
338 | })
|
---|
339 | (type: [(am=f puream=1)]
|
---|
340 | {exp coef:0} = {
|
---|
341 | 0.54000e+00 0.10000e+01
|
---|
342 | })
|
---|
343 | ]
|
---|
344 | phosphorus: "pc-2": [
|
---|
345 | (type: [am=s]
|
---|
346 | {exp coef:0} = {
|
---|
347 | 0.14568e+06 0.15016e-03
|
---|
348 | 0.21836e+05 0.11650e-02
|
---|
349 | 0.49699e+04 0.60798e-02
|
---|
350 | 0.14073e+04 0.24968e-01
|
---|
351 | 0.45878e+03 0.83637e-01
|
---|
352 | 0.16508e+03 0.21863e+00
|
---|
353 | 0.63744e+02 0.39234e+00
|
---|
354 | 0.25598e+02 0.35038e+00
|
---|
355 | 0.99307e+01 0.77287e-01
|
---|
356 | })
|
---|
357 | (type: [am=s]
|
---|
358 | {exp coef:0} = {
|
---|
359 | 0.14073e+04 -0.87601e-04
|
---|
360 | 0.45878e+03 -0.52745e-03
|
---|
361 | 0.16508e+03 -0.49575e-02
|
---|
362 | 0.63744e+02 -0.20535e-01
|
---|
363 | 0.25598e+02 -0.55030e-01
|
---|
364 | 0.99307e+01 0.41583e-01
|
---|
365 | 0.39686e+01 0.17029e+00
|
---|
366 | })
|
---|
367 | (type: [am=s]
|
---|
368 | {exp coef:0} = {
|
---|
369 | 0.14073e+04 0.30955e-04
|
---|
370 | 0.45878e+03 0.35776e-03
|
---|
371 | 0.16508e+03 0.26123e-02
|
---|
372 | 0.63744e+02 0.13204e-01
|
---|
373 | 0.25598e+02 0.32848e-01
|
---|
374 | 0.99307e+01 -0.18182e-01
|
---|
375 | 0.39686e+01 -0.25722e+00
|
---|
376 | 0.15565e+01 -0.30682e+00
|
---|
377 | })
|
---|
378 | (type: [am=s]
|
---|
379 | {exp coef:0} = {
|
---|
380 | 0.35404e+00 0.10000e+01
|
---|
381 | })
|
---|
382 | (type: [am=s]
|
---|
383 | {exp coef:0} = {
|
---|
384 | 0.12394e+00 0.10000e+01
|
---|
385 | })
|
---|
386 | (type: [am=p]
|
---|
387 | {exp coef:0} = {
|
---|
388 | 0.82623e+03 0.10225e-02
|
---|
389 | 0.19602e+03 0.84472e-02
|
---|
390 | 0.62951e+02 0.42664e-01
|
---|
391 | 0.23222e+02 0.14239e+00
|
---|
392 | 0.93885e+01 0.31059e+00
|
---|
393 | 0.38997e+01 0.41672e+00
|
---|
394 | 0.16048e+01 0.26618e+00
|
---|
395 | })
|
---|
396 | (type: [am=p]
|
---|
397 | {exp coef:0} = {
|
---|
398 | 0.19602e+03 0.41082e-05
|
---|
399 | 0.62951e+02 -0.15057e-03
|
---|
400 | 0.23222e+02 -0.11141e-02
|
---|
401 | 0.93885e+01 -0.64942e-02
|
---|
402 | 0.38997e+01 -0.12469e-01
|
---|
403 | 0.16048e+01 0.23458e-01
|
---|
404 | 0.56053e+00 0.32270e+00
|
---|
405 | })
|
---|
406 | (type: [am=p]
|
---|
407 | {exp coef:0} = {
|
---|
408 | 0.21175e+00 0.10000e+01
|
---|
409 | })
|
---|
410 | (type: [am=p]
|
---|
411 | {exp coef:0} = {
|
---|
412 | 0.73486e-01 0.10000e+01
|
---|
413 | })
|
---|
414 | (type: [(am=d puream=1)]
|
---|
415 | {exp coef:0} = {
|
---|
416 | 0.18900e+01 0.10000e+01
|
---|
417 | })
|
---|
418 | (type: [(am=d puream=1)]
|
---|
419 | {exp coef:0} = {
|
---|
420 | 0.43000e+00 0.10000e+01
|
---|
421 | })
|
---|
422 | (type: [(am=f puream=1)]
|
---|
423 | {exp coef:0} = {
|
---|
424 | 0.60000e+00 0.10000e+01
|
---|
425 | })
|
---|
426 | ]
|
---|
427 | sulfur: "pc-2": [
|
---|
428 | (type: [am=s]
|
---|
429 | {exp coef:0} = {
|
---|
430 | 0.17203e+06 0.14353e-03
|
---|
431 | 0.25783e+05 0.11137e-02
|
---|
432 | 0.58682e+04 0.58143e-02
|
---|
433 | 0.16617e+04 0.23903e-01
|
---|
434 | 0.54175e+03 0.80354e-01
|
---|
435 | 0.19501e+03 0.21175e+00
|
---|
436 | 0.75396e+02 0.38664e+00
|
---|
437 | 0.30407e+02 0.35747e+00
|
---|
438 | 0.12121e+02 0.86131e-01
|
---|
439 | })
|
---|
440 | (type: [am=s]
|
---|
441 | {exp coef:0} = {
|
---|
442 | 0.16617e+04 -0.90480e-04
|
---|
443 | 0.54175e+03 -0.50105e-03
|
---|
444 | 0.19501e+03 -0.49510e-02
|
---|
445 | 0.75396e+02 -0.20252e-01
|
---|
446 | 0.30407e+02 -0.57388e-01
|
---|
447 | 0.12121e+02 0.34847e-01
|
---|
448 | 0.47777e+01 0.16833e+00
|
---|
449 | })
|
---|
450 | (type: [am=s]
|
---|
451 | {exp coef:0} = {
|
---|
452 | 0.16617e+04 0.28367e-04
|
---|
453 | 0.54175e+03 0.32591e-03
|
---|
454 | 0.19501e+03 0.24131e-02
|
---|
455 | 0.75396e+02 0.12352e-01
|
---|
456 | 0.30407e+02 0.32119e-01
|
---|
457 | 0.12121e+02 -0.11611e-01
|
---|
458 | 0.47777e+01 -0.25542e+00
|
---|
459 | 0.18906e+01 -0.31384e+00
|
---|
460 | })
|
---|
461 | (type: [am=s]
|
---|
462 | {exp coef:0} = {
|
---|
463 | 0.44686e+00 0.10000e+01
|
---|
464 | })
|
---|
465 | (type: [am=s]
|
---|
466 | {exp coef:0} = {
|
---|
467 | 0.15621e+00 0.10000e+01
|
---|
468 | })
|
---|
469 | (type: [am=p]
|
---|
470 | {exp coef:0} = {
|
---|
471 | 0.96812e+03 0.10048e-02
|
---|
472 | 0.22970e+03 0.83313e-02
|
---|
473 | 0.73833e+02 0.42260e-01
|
---|
474 | 0.27312e+02 0.14206e+00
|
---|
475 | 0.11074e+02 0.31256e+00
|
---|
476 | 0.46307e+01 0.41933e+00
|
---|
477 | 0.19299e+01 0.25924e+00
|
---|
478 | })
|
---|
479 | (type: [am=p]
|
---|
480 | {exp coef:0} = {
|
---|
481 | 0.22970e+03 -0.80693e-05
|
---|
482 | 0.73833e+02 -0.16943e-03
|
---|
483 | 0.27312e+02 -0.15243e-02
|
---|
484 | 0.11074e+02 -0.71993e-02
|
---|
485 | 0.46307e+01 -0.16113e-01
|
---|
486 | 0.19299e+01 0.34234e-01
|
---|
487 | 0.68783e+00 0.35518e+00
|
---|
488 | })
|
---|
489 | (type: [am=p]
|
---|
490 | {exp coef:0} = {
|
---|
491 | 0.25663e+00 0.10000e+01
|
---|
492 | })
|
---|
493 | (type: [am=p]
|
---|
494 | {exp coef:0} = {
|
---|
495 | 0.87251e-01 0.10000e+01
|
---|
496 | })
|
---|
497 | (type: [(am=d puream=1)]
|
---|
498 | {exp coef:0} = {
|
---|
499 | 0.21000e+01 0.10000e+01
|
---|
500 | })
|
---|
501 | (type: [(am=d puream=1)]
|
---|
502 | {exp coef:0} = {
|
---|
503 | 0.48000e+00 0.10000e+01
|
---|
504 | })
|
---|
505 | (type: [(am=f puream=1)]
|
---|
506 | {exp coef:0} = {
|
---|
507 | 0.66000e+00 0.10000e+01
|
---|
508 | })
|
---|
509 | ]
|
---|
510 | chlorine: "pc-2": [
|
---|
511 | (type: [am=s]
|
---|
512 | {exp coef:0} = {
|
---|
513 | 0.20115e+06 0.13753e-03
|
---|
514 | 0.30146e+05 0.10671e-02
|
---|
515 | 0.68610e+04 0.55737e-02
|
---|
516 | 0.19428e+04 0.22935e-01
|
---|
517 | 0.63342e+03 0.77354e-01
|
---|
518 | 0.22810e+03 0.20534e+00
|
---|
519 | 0.88288e+02 0.38093e+00
|
---|
520 | 0.35750e+02 0.36361e+00
|
---|
521 | 0.14571e+02 0.95182e-01
|
---|
522 | })
|
---|
523 | (type: [am=s]
|
---|
524 | {exp coef:0} = {
|
---|
525 | 0.19428e+04 -0.94653e-04
|
---|
526 | 0.63342e+03 -0.48337e-03
|
---|
527 | 0.22810e+03 -0.50009e-02
|
---|
528 | 0.88288e+02 -0.20230e-01
|
---|
529 | 0.35750e+02 -0.60209e-01
|
---|
530 | 0.14571e+02 0.29195e-01
|
---|
531 | 0.56580e+01 0.16993e+00
|
---|
532 | })
|
---|
533 | (type: [am=s]
|
---|
534 | {exp coef:0} = {
|
---|
535 | 0.19428e+04 0.24868e-04
|
---|
536 | 0.63342e+03 0.28967e-03
|
---|
537 | 0.22810e+03 0.21513e-02
|
---|
538 | 0.88288e+02 0.11195e-01
|
---|
539 | 0.35750e+02 0.30180e-01
|
---|
540 | 0.14571e+02 -0.59456e-02
|
---|
541 | 0.56580e+01 -0.24702e+00
|
---|
542 | 0.22554e+01 -0.31412e+00
|
---|
543 | })
|
---|
544 | (type: [am=s]
|
---|
545 | {exp coef:0} = {
|
---|
546 | 0.54947e+00 0.10000e+01
|
---|
547 | })
|
---|
548 | (type: [am=s]
|
---|
549 | {exp coef:0} = {
|
---|
550 | 0.19126e+00 0.10000e+01
|
---|
551 | })
|
---|
552 | (type: [am=p]
|
---|
553 | {exp coef:0} = {
|
---|
554 | 0.11299e+04 0.97621e-03
|
---|
555 | 0.26806e+03 0.81260e-02
|
---|
556 | 0.86222e+02 0.41433e-01
|
---|
557 | 0.31979e+02 0.14035e+00
|
---|
558 | 0.13008e+02 0.31207e+00
|
---|
559 | 0.54766e+01 0.42099e+00
|
---|
560 | 0.23090e+01 0.25664e+00
|
---|
561 | })
|
---|
562 | (type: [am=p]
|
---|
563 | {exp coef:0} = {
|
---|
564 | 0.26806e+03 -0.11596e-04
|
---|
565 | 0.86222e+02 -0.18289e-03
|
---|
566 | 0.31979e+02 -0.17170e-02
|
---|
567 | 0.13008e+02 -0.78974e-02
|
---|
568 | 0.54766e+01 -0.18237e-01
|
---|
569 | 0.23090e+01 0.40035e-01
|
---|
570 | 0.84601e+00 0.36717e+00
|
---|
571 | })
|
---|
572 | (type: [am=p]
|
---|
573 | {exp coef:0} = {
|
---|
574 | 0.31659e+00 0.10000e+01
|
---|
575 | })
|
---|
576 | (type: [am=p]
|
---|
577 | {exp coef:0} = {
|
---|
578 | 0.10716e+00 0.10000e+01
|
---|
579 | })
|
---|
580 | (type: [(am=d puream=1)]
|
---|
581 | {exp coef:0} = {
|
---|
582 | 0.23100e+01 0.10000e+01
|
---|
583 | })
|
---|
584 | (type: [(am=d puream=1)]
|
---|
585 | {exp coef:0} = {
|
---|
586 | 0.52000e+00 0.10000e+01
|
---|
587 | })
|
---|
588 | (type: [(am=f puream=1)]
|
---|
589 | {exp coef:0} = {
|
---|
590 | 0.72000e+00 0.10000e+01
|
---|
591 | })
|
---|
592 | ]
|
---|
593 | )
|
---|
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