-
Notifications
You must be signed in to change notification settings - Fork 0
/
H2O-128.inp
449 lines (447 loc) · 21 KB
/
H2O-128.inp
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
&GLOBAL
EPS_CHECK_DIAG 1.0E-12
PRINT_LEVEL LOW
PROJECT H2O-128
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TEMPERATURE 300.0
TIMESTEP 0.5
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 280
REL_CUTOFF 30
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION_ORDER 3
WF_INTERPOLATION PS
&END QS
&SCF
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
&END OT
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.6404 15.6404 15.6404
&END CELL
# 128 H2O (TIP5P,1bar,300K) a = 15.6404
&COORD
O 4.963362 8.433745 6.522726
O 8.071195 10.247451 13.276063
O 13.850862 12.652854 15.313528
O 10.628770 14.045936 13.059901
O 6.325463 12.328145 3.498946
O 3.583600 12.446390 8.539707
O 14.871126 15.358423 8.766155
O 13.901523 10.863702 1.750201
O 14.067166 0.862917 3.662820
O 10.133858 15.114355 5.659292
O 12.335899 11.027651 13.245276
O 11.020881 3.916524 5.030404
O 9.394684 6.531654 5.826834
O 11.080390 7.885268 7.198950
O 8.896688 8.249600 3.615318
O 7.353156 1.137779 5.346406
O 14.726780 7.918215 10.773641
O 1.861458 11.989979 2.208095
O 5.043121 6.543380 9.229162
O 8.759694 11.116925 3.548469
O 6.997656 8.373444 9.806165
O 6.063005 12.809828 7.806901
O 10.366591 5.779853 2.712706
O 1.542969 4.767262 12.213947
O 10.685570 14.507915 8.519941
O 12.849421 13.198702 9.038657
O 0.963120 14.402597 12.834647
O 7.797670 4.829150 12.447033
O 3.835427 3.788119 12.965881
O 3.376860 4.479186 1.446663
O 2.947460 1.489874 9.046559
O 3.108796 14.723769 5.201095
O 15.204514 8.599951 0.959433
O 15.219684 4.238425 15.684030
O 4.100649 1.057601 2.040112
O 11.001052 2.229682 10.064311
O 0.478278 0.949105 2.102755
O 13.497545 5.548164 10.181923
O 7.506276 1.277199 9.722916
O 7.428299 4.380540 1.411980
O 7.928952 14.363028 9.316256
O 0.355839 11.996260 13.602596
O 10.664734 7.760921 14.011072
O 2.130951 6.397562 4.547882
O 6.997688 7.117398 14.170903
O 9.843852 1.807540 1.906473
O 4.765738 9.146359 2.409067
O 4.102297 1.274905 6.068037
O 15.014340 11.743955 4.053518
O 12.695114 13.021970 5.787211
O 13.858302 3.507332 4.146316
O 7.022070 10.109293 7.424303
O 5.539291 5.159365 2.927469
O 9.768643 11.517745 11.838411
O 10.503632 1.060928 12.343495
O 5.637836 14.137294 5.298814
O 13.230577 15.494257 12.417538
O 10.087712 12.367132 5.676113
O 3.823444 11.248314 3.611973
O 2.764628 9.932668 12.219621
O 6.337327 1.214539 14.384465
O 9.932541 13.322345 2.141626
O 8.026468 1.856250 12.446566
O 12.678267 4.212245 7.543967
O 13.171058 4.494997 1.771265
O 1.270597 13.402991 7.043142
O 2.561666 15.503539 15.004783
O 9.418846 5.882450 0.091388
O 13.279532 8.467153 13.191095
O 14.784685 10.103797 9.128104
O 5.420783 3.626432 15.485019
O 5.484596 2.586023 3.716333
O 13.407464 7.649770 5.701169
O 14.491627 2.828827 13.502603
O 6.975558 5.474364 6.932584
O 3.311237 6.301528 6.829047
O 0.998842 3.600800 9.862514
O 9.866483 10.306933 7.180898
O 2.074137 10.679976 15.509320
O 11.018416 9.906723 0.630304
O 1.183950 1.843702 7.098684
O 14.873704 5.527544 6.848733
O 2.173299 7.943131 2.110457
O 4.449383 11.930616 11.079086
O 1.710425 14.756574 10.096897
O 6.694784 0.922595 1.239003
O 4.564438 11.918442 15.363533
O 5.477639 4.707670 11.065326
O 11.342444 0.223097 3.577043
O 7.426077 12.972512 11.521810
O 11.491853 1.563182 7.107076
O 4.794353 4.113581 6.561312
O 11.305735 3.619278 0.282229
O 1.481140 5.957409 8.624482
O 0.119546 10.931817 6.783795
O 2.484663 6.791214 15.186771
O 13.950657 12.916459 11.346835
O 6.051702 14.320089 13.213208
O 2.417817 14.602343 2.749723
O 3.040699 10.496700 6.149311
O 8.648120 3.218837 3.744312
O 5.305757 2.668899 9.163911
O 6.031135 7.542813 4.011356
O 15.264572 0.530244 15.103544
O 1.202379 11.443873 10.338401
O 14.305770 2.092612 10.350492
O 7.239758 12.387106 14.813865
O 7.341353 9.684340 0.723854
O 5.857541 9.676357 11.912006
O 15.332365 7.094962 14.318822
O 10.447327 8.207812 9.585339
O 9.866363 4.445989 10.955351
O 13.658983 0.219428 6.214705
O 7.322356 13.965677 1.578063
O 0.644540 4.039583 5.338294
O 11.742745 10.899134 8.906616
O 0.863237 3.520934 2.306355
O 12.841333 10.018102 4.330247
O 8.609050 2.288503 7.430427
O 11.067694 12.559978 15.366360
O 11.923672 3.212040 13.107757
O 11.306237 6.632227 11.461951
O 12.437417 7.860470 2.936097
O 1.645609 7.437039 11.743266
O 10.045665 4.639989 7.951130
O 3.297915 13.397525 13.230354
O 2.464454 1.557718 12.716823
O 4.302185 8.124888 13.787389
H 4.581468 7.718593 7.031593
H 5.435252 7.997984 5.813033
H 8.381737 9.538324 13.839031
H 7.875012 10.964336 13.879239
H 14.014609 12.142905 16.106856
H 14.391871 12.234836 14.643601
H 10.739569 13.533892 13.861004
H 10.132364 13.472919 12.475551
H 5.425531 12.003488 3.468104
H 6.310811 13.012792 4.167733
H 2.831114 13.037692 8.558619
H 3.397989 11.844750 7.818728
H 14.215688 14.710076 8.508709
H 14.915685 15.962115 8.024669
H 14.442896 10.979475 2.531061
H 13.131333 10.387571 2.060586
H 13.235552 0.480036 3.383444
H 14.167503 0.581424 4.572175
H 9.268459 15.423495 5.391430
H 10.724909 15.435978 4.978521
H 12.682383 11.900242 13.058822
H 11.530377 10.974348 12.730956
H 10.862047 3.493530 5.874252
H 11.866334 3.570906 4.744068
H 10.010906 6.860110 6.481524
H 9.772826 5.701645 5.536446
H 10.713257 8.747058 7.002065
H 10.930529 7.769221 8.137196
H 9.008071 7.846692 4.476416
H 9.404635 7.694874 3.023287
H 7.885169 1.417698 6.091281
H 6.462912 1.407047 5.572662
H 14.465524 8.122806 11.671483
H 14.387942 7.036249 10.620165
H 1.079976 11.549099 2.541476
H 1.854266 11.812527 1.267515
H 5.627954 7.254025 9.492195
H 5.358566 6.280575 8.364489
H 8.728012 10.160756 3.517346
H 7.843327 11.389131 3.499416
H 7.064983 9.034969 9.117627
H 6.681536 8.854422 10.570991
H 6.096247 13.255760 6.960573
H 5.135401 12.812072 8.043075
H 10.251809 4.879805 3.017615
H 11.247569 6.019998 2.999828
H 2.425379 4.423632 12.353605
H 1.622138 5.706596 12.380127
H 10.435334 14.464737 7.597038
H 9.863861 14.392213 8.997057
H 12.151749 13.846631 8.940295
H 12.401656 12.354243 8.987406
H 1.041376 14.716046 11.933616
H 0.431193 15.065997 13.274178
H 7.657165 5.609226 12.983662
H 7.113550 4.871097 11.778862
H 4.492907 4.226503 12.425723
H 4.197120 3.813194 13.851760
H 3.028991 5.174958 0.888880
H 2.608925 4.123752 1.894070
H 2.354380 1.561214 8.298628
H 2.601814 2.111564 9.687076
H 2.496453 14.284442 5.791230
H 2.669671 14.716265 4.350599
H 14.931000 9.483201 0.711861
H 14.543448 8.311558 1.588759
H 14.806603 3.662787 15.040418
H 15.806913 4.791820 15.169104
H 3.487941 1.365078 1.372072
H 3.735668 0.223182 2.334673
H 10.930358 1.492019 10.670189
H 11.783438 2.701109 10.350422
H 0.373431 0.943162 1.151333
H -0.331325 0.562024 2.435836
H 13.328483 5.602953 9.241365
H 13.904987 4.690509 10.302961
H 7.979807 1.447145 10.537237
H 7.699278 0.361971 9.519594
H 7.879980 3.677583 1.878957
H 6.921010 4.830270 2.087726
H 7.276262 13.850239 8.839522
H 7.900170 14.017994 10.208643
H 0.566590 12.917379 13.449771
H 0.097504 11.663383 12.743127
H 10.275806 6.980124 14.405182
H 10.496386 7.665796 13.073607
H 2.563595 6.556361 3.708934
H 1.500251 7.112689 4.631806
H 7.206023 7.863029 13.607998
H 6.088301 7.261122 14.432801
H 9.059286 1.416705 1.521847
H 9.511490 2.498088 2.479979
H 5.181015 8.567468 3.048333
H 3.954045 8.698238 2.171213
H 3.323672 1.528105 6.563885
H 3.866094 0.442374 5.658975
H 14.146610 12.079728 4.278314
H 15.272574 11.219653 4.811577
H 12.716562 12.455880 6.558777
H 11.770411 13.059590 5.542791
H 14.153945 2.652228 3.833869
H 13.419264 3.899892 3.391747
H 6.656515 10.977596 7.255036
H 6.361994 9.501768 7.090470
H 4.712486 5.080316 2.451678
H 5.521694 4.441294 3.560158
H 9.189146 10.923676 12.315377
H 9.179345 12.154039 11.433330
H 10.671879 0.186135 12.693725
H 9.549978 1.142946 12.350583
H 4.689829 14.268322 5.317390
H 5.985844 14.953053 4.938731
H 12.546401 14.844149 12.257863
H 12.876821 16.308055 12.058620
H 9.756019 13.254250 5.814793
H 9.607961 12.048315 4.911635
H 3.064895 11.422889 3.054873
H 4.291140 10.542078 3.166190
H 2.001271 10.248909 12.702851
H 2.907174 10.590416 11.538974
H 5.648267 1.877288 14.431286
H 6.585421 1.061461 15.296193
H 9.740490 12.519628 2.626387
H 10.584255 13.059982 1.491498
H 7.455032 1.571433 13.159709
H 7.941730 2.809647 12.437319
H 13.106722 3.411333 7.241976
H 13.240150 4.919265 7.226727
H 12.368225 4.300614 1.287626
H 13.862495 4.466405 1.109956
H 0.601526 14.024395 7.330255
H 0.816229 12.561332 7.005843
H 2.606189 15.728879 14.075552
H 1.751050 15.909700 15.311648
H 8.495514 5.631109 0.068638
H 9.589849 6.084955 1.011160
H 13.316729 9.402787 13.389684
H 12.379524 8.213880 13.396205
H 13.918259 10.505485 9.192801
H 14.676156 9.235384 9.515806
H 6.242915 3.976825 15.827883
H 4.811725 3.679161 16.221565
H 5.094286 2.686336 4.584564
H 4.898319 1.984198 3.257728
H 13.959261 6.906132 5.943560
H 12.760208 7.707487 6.403991
H 14.969381 3.387665 12.889672
H 13.602198 2.792224 13.150740
H 7.679644 4.993292 7.367401
H 7.415258 5.972883 6.243836
H 3.810284 5.488758 6.747876
H 2.838344 6.376576 6.000209
H 1.201385 4.317435 9.261147
H 1.095921 3.984260 10.734160
H 8.983144 9.978931 7.349300
H 9.731317 11.166458 6.781926
H 2.882211 11.167225 15.348581
H 1.472398 10.982022 14.828945
H 10.205799 9.598641 1.031516
H 11.290942 9.189004 0.058604
H 0.558492 1.215423 6.737713
H 1.132569 2.597863 6.511459
H 15.392637 5.068030 6.188591
H 15.494223 5.717274 7.552430
H 1.359386 8.375518 1.851964
H 2.491619 7.530928 1.307342
H 3.930723 12.466553 11.679082
H 4.127627 12.165120 10.208619
H 1.031873 14.870889 9.431517
H 2.312758 15.486507 9.953288
H 6.898133 0.021480 1.489743
H 5.806915 1.068076 1.565740
H 4.879440 12.531428 16.027803
H 5.343283 11.696347 14.853331
H 5.304646 5.468144 10.510363
H 5.487486 3.966167 10.460093
H 10.682669 0.812386 3.211437
H 11.375385 -0.510655 2.963240
H 6.968873 13.462683 12.205132
H 6.748898 12.423743 11.126193
H 11.398639 1.428458 8.050152
H 10.636236 1.331547 6.745834
H 5.559402 4.680155 6.660940
H 4.741233 3.634449 7.388260
H 10.965383 2.838195 0.718466
H 10.526206 4.126248 0.055186
H 2.151544 6.183022 7.979588
H 1.693196 6.493418 9.388654
H -0.065205 10.491692 7.613487
H 0.934641 10.534254 6.477533
H 1.612127 6.933760 14.819901
H 3.084290 7.085600 14.501194
H 14.370852 13.670525 11.760422
H 13.655238 13.242663 10.496806
H 5.117003 14.119782 13.262678
H 6.094269 15.275850 13.243879
H 1.684983 15.055245 2.332511
H 2.318871 13.688619 2.482233
H 3.301587 10.821578 5.287555
H 3.569324 9.709332 6.279080
H 9.402765 3.485324 4.269409
H 8.068278 2.776805 4.364491
H 5.849660 1.904585 9.354240
H 4.458877 2.303173 8.908431
H 5.856290 6.650150 3.713341
H 6.956707 7.685055 3.813075
H 14.578215 -0.136917 15.110099
H 15.036706 1.101780 14.370293
H 0.862260 12.331047 10.222329
H 0.576388 10.884751 9.878239
H 15.013369 2.687846 10.597944
H 14.749248 1.349716 9.941024
H 7.635604 12.750784 15.605874
H 7.063281 13.149121 14.262122
H 6.630981 10.323694 0.777061
H 6.910682 8.837082 0.837471
H 6.518696 10.163169 12.404063
H 5.158628 10.311483 11.755901
H 14.513415 7.228639 13.841660
H 15.188680 7.517995 15.165361
H 10.884896 7.694003 10.264136
H 9.537008 8.263555 9.875929
H 10.169920 3.541428 11.031858
H 9.058984 4.472429 11.468839
H 12.939998 0.748518 6.560183
H 13.359162 -0.684568 6.310259
H 6.806079 13.363518 2.113876
H 8.230720 13.707514 1.734455
H 1.376337 4.428271 4.859101
H 0.026246 3.773603 4.657706
H 11.202848 10.713245 9.674853
H 11.207901 10.618858 8.163906
H 0.837038 2.574495 2.447059
H 0.139223 3.694244 1.704691
H 13.344499 9.479144 4.940640
H 12.047898 10.250105 4.812811
H 8.179005 2.196707 8.280643
H 8.921781 3.193061 7.416086
H 11.996578 12.747212 15.501818
H 11.029996 11.611989 15.239368
H 11.753251 3.258077 14.048538
H 11.376661 2.489403 12.799853
H 10.727878 5.872638 11.392980
H 12.187517 6.272930 11.359562
H 12.694899 7.220715 3.599910
H 12.399226 8.692890 3.407107
H 1.995254 8.322850 11.839802
H 0.706423 7.563149 11.608147
H 10.003095 4.632780 8.907355
H 10.980630 4.590207 7.752146
H 3.257893 13.092363 14.136724
H 2.487394 13.891684 13.107495
H 2.594800 2.360087 13.222239
H 3.067392 1.638961 11.977840
H 4.204283 7.807066 12.889816
H 4.120864 9.063058 13.730900
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL