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&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
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS ATOMIC
&OT ON
MINIMIZER DIIS
&END OT
&PRINT
&RESTART OFF
&END
&END
# SCF_GUESS RESTART
# EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 24.8630 24.8630 24.8630
&END CELL
# 512 H2O (TIP5P,1bar,300K) a = 24.8630
&COORD
O 5.357672 6.517790 6.936854
O 4.887309 4.899408 9.024651
O 3.704028 18.190211 17.070457
O 10.744906 13.792984 12.230983
O 22.465103 6.037655 5.674296
O 23.685353 1.494315 9.535479
O 2.716637 23.129008 5.494492
O 14.310945 5.694160 5.278034
O 11.784980 2.098577 13.358818
O 9.564986 11.564551 5.429830
O 2.554286 8.707963 21.720312
O 2.209220 10.848472 6.577872
O 2.329277 11.901974 2.001279
O 9.021675 4.043125 20.545760
O 16.684808 1.128290 4.854912
O 2.101754 8.733456 9.496156
O 6.713834 1.819340 11.658394
O 7.823417 4.752648 4.630713
O 4.247169 2.138667 3.895984
O 6.352877 2.780506 8.189811
O 24.592511 10.607364 1.634240
O 5.416903 4.290060 22.023861
O 5.960434 6.439007 1.823941
O 8.352339 7.568577 8.138398
O 2.390981 4.129449 9.503580
O 7.112722 15.530819 3.815938
O 7.844036 10.170873 6.887484
O 11.857819 10.459720 3.551882
O 7.135817 11.620657 2.193342
O 6.359557 12.734225 13.425503
O 5.173458 17.008853 15.051378
O 7.610957 7.640854 3.630923
O 1.491928 6.030857 7.800444
O 12.187191 2.783914 1.090348
O 23.406962 4.221159 10.197556
O 17.721963 24.561249 8.627677
O 6.122085 11.779548 8.123560
O 5.085116 24.238840 3.200855
O 11.153865 6.623649 8.284463
O 16.899124 3.317139 8.830483
O 7.180868 1.790253 3.725346
O 11.731813 2.684916 9.995532
O 10.114287 13.936704 8.642131
O 6.393670 3.652447 1.903166
O 1.143654 0.744108 5.414528
O 4.797499 10.881720 12.103062
O 8.384307 24.632905 1.655937
O 1.723619 2.525143 22.299914
O 0.586466 8.541199 4.604103
O 9.685970 2.568459 2.775733
O 8.330993 5.072039 10.913098
O 23.932773 3.991176 0.165970
O 3.435642 12.355673 8.541284
O 9.206849 11.418170 11.571746
O 10.666485 23.864498 3.269145
O 1.674053 6.214854 4.215126
O 11.316282 4.009067 7.626862
O 20.686646 0.895772 1.404600
O 10.663838 14.045325 5.351935
O 8.727838 4.290575 7.258732
O 7.485573 7.735102 10.703638
O 11.322974 11.528560 9.469609
O 5.922839 9.165646 5.486712
O 13.053158 14.954409 4.536846
O 0.797970 7.131394 20.385825
O 1.401983 11.858711 16.688151
O 22.855752 13.034168 12.633482
O 6.837371 10.238487 21.729585
O 1.842998 2.780732 19.560102
O 6.322436 4.699619 13.005328
O 6.863409 22.656109 22.071176
O 13.545326 5.177995 18.899193
O 8.418722 2.740734 0.205648
O 8.712718 8.099770 21.736511
O 0.369425 3.543151 14.390014
O 22.210958 9.793594 19.344973
O 7.337967 14.514631 11.833136
O 8.574648 4.809495 14.446586
O 1.316619 23.628628 17.636176
O 5.797061 6.788479 18.550235
O 21.411485 23.094177 18.747743
O 9.107359 24.508636 18.643791
O 2.546206 17.764947 20.104451
O 5.583979 0.358909 0.581748
O 6.972668 10.480214 10.560283
O 3.302496 9.577433 14.351027
O 12.975697 10.461308 17.736236
O 3.009522 9.696814 18.887301
O 2.217698 23.175509 22.592761
O 8.563817 17.486934 16.931842
O 7.098998 10.884072 17.319724
O 11.670059 5.840564 16.977906
O 10.228646 7.902647 18.383917
O 5.266490 8.149376 22.724135
O 22.564492 8.410275 1.359939
O 5.791903 9.402529 19.384884
O 2.124142 14.037266 15.363204
O 5.694274 20.424565 19.290210
O 5.199312 24.123009 14.220643
O 12.862734 3.669963 15.538763
O 23.404455 14.008160 15.189744
O 5.740468 1.943015 20.128737
O 12.145426 12.483223 20.717252
O 10.870202 8.268760 23.705759
O 7.968843 5.848698 17.079682
O 4.934048 23.005336 23.819312
O 9.176409 14.560373 16.852081
O 4.069662 6.528520 20.541153
O 23.893273 3.019422 19.585859
O 24.503240 8.661798 24.039531
O 8.443427 1.795428 22.103733
O 0.864631 4.763111 11.474500
O 23.570954 7.015743 16.678121
O 10.970669 1.787293 18.397634
O 10.641283 4.982946 2.050351
O 5.022342 6.531793 11.244147
O 0.430091 4.841776 22.693640
O 3.907910 8.266005 2.213034
O 17.072488 1.326614 2.305467
O 3.739327 17.125760 10.442362
O 7.928957 5.560702 22.509520
O 5.613844 23.166567 17.474036
O 10.748880 12.115281 16.176036
O 1.712701 9.096907 16.484555
O 4.699391 6.198443 24.246626
O 9.727986 14.294761 21.794279
O 9.009544 3.504671 17.817240
O 16.025184 7.157583 23.139984
O 22.631297 18.720577 14.996927
O 24.250959 22.376518 22.750033
O 4.661139 4.880401 4.921825
O 12.455828 24.797012 8.113004
O 3.223312 20.384877 23.356598
O 4.112313 16.419630 0.090189
O 22.913922 7.489335 14.135209
O 13.329513 24.374764 3.484039
O 8.872099 12.364771 14.346871
O 11.823162 17.150561 7.799296
O 4.782890 1.378211 6.496227
O 24.350547 19.810546 3.989225
O 11.777564 2.127570 4.527857
O 8.164846 8.313992 1.107735
O 19.961655 9.687250 6.996069
O 2.300405 3.228746 6.270491
O 24.631272 18.149659 10.994207
O 7.038668 22.087271 14.024561
O 3.822013 11.058027 4.412963
O 24.348460 15.563389 4.506717
O 9.992786 20.464843 1.272327
O 5.389782 13.856461 19.981235
O 2.262236 24.012434 0.792417
O 9.388614 19.200093 9.795799
O 20.109291 9.809493 1.826189
O 6.668490 22.599740 7.142765
O 14.483553 22.857211 1.253274
O 8.267137 17.839075 14.186074
O 9.719129 15.500156 3.338952
O 10.251720 21.682249 10.697148
O 3.671258 0.953569 12.510377
O 17.087224 15.130035 11.566949
O 4.664774 21.475290 4.442102
O 14.707475 14.619338 2.472155
O 6.088297 12.498366 4.434618
O 7.016034 14.283535 8.976047
O 23.331375 21.840886 2.075237
O 1.031608 10.359150 13.013887
O 15.205392 0.706050 8.324756
O 11.185230 18.085279 11.626079
O 2.224814 18.571560 8.591280
O 2.489587 11.880895 11.193538
O 10.542976 18.186835 2.912389
O 2.091245 19.446032 4.518946
O 23.506589 20.319744 6.607068
O 4.056026 24.028041 7.520700
O 5.656116 21.723823 11.860820
O 24.272929 12.352342 5.068588
O 24.515168 20.122116 18.062025
O 5.205340 16.222336 7.534733
O 13.952803 1.054588 12.199961
O 3.088342 15.359642 18.597987
O 7.453531 0.392750 8.478920
O 9.674361 0.411915 12.620403
O 15.769876 11.679333 3.561627
O 19.326664 18.061867 24.151116
O 6.346184 17.267060 11.972311
O 1.901263 12.987793 19.278689
O 12.950084 17.809738 4.077894
O 2.210460 1.350129 9.662382
O 3.356569 22.320453 15.481402
O 10.412311 4.547734 12.555064
O 6.343748 19.352745 10.339340
O 13.772755 22.000814 7.800310
O 6.795333 13.585880 17.337948
O 4.550442 15.364853 21.881945
O 7.994243 21.028718 3.001289
O 14.448589 1.542696 24.740703
O 24.229430 15.654757 17.159753
O 24.425216 14.769591 22.780811
O 4.982668 14.321992 15.313478
O 13.950447 15.815660 20.850799
O 9.771939 10.592773 1.548600
O 11.087016 16.975741 17.757042
O 3.246307 18.210770 13.496597
O 22.079612 18.711338 18.435244
O 4.269089 7.343863 16.177659
O 7.620149 2.050915 14.397398
O 19.514965 16.991981 21.755116
O 0.690551 17.895801 16.904338
O 22.054323 9.410978 21.946606
O 9.336924 10.725812 20.658238
O 2.232717 13.622579 22.444930
O 5.761464 9.643619 0.942361
O 8.412256 0.491906 5.847342
O 3.192643 20.863248 12.139319
O 8.410205 20.914658 18.015197
O 11.069621 22.895924 0.608662
O 1.398269 5.541176 16.299162
O 5.055230 20.522892 16.385295
O 13.637518 24.081059 10.311756
O 9.474763 22.377142 13.465278
O 10.272838 20.926132 15.583390
O 3.246653 1.559369 24.581540
O 22.188474 20.126268 24.878569
O 12.047195 15.875351 22.828579
O 9.189871 22.878454 8.263875
O 9.537786 10.376961 17.914001
O 17.845946 14.083694 14.521778
O 11.916892 7.003329 21.506489
O 1.017758 21.839065 14.245447
O 8.421462 15.093698 19.483923
O 13.536075 18.314859 17.009689
O 11.803457 20.631075 23.428133
O 3.941103 11.971177 21.393414
O 3.983204 11.150358 24.022433
O 5.382558 19.230136 24.562566
O 7.513531 20.071348 15.639871
O 22.732754 17.025508 23.796054
O 7.194855 23.251533 4.353152
O 6.561310 15.330937 23.577662
O 20.815710 15.298978 5.727334
O 4.423841 1.041119 16.244832
O 10.640664 22.506589 19.183428
O 13.865293 19.045921 21.519262
O 8.681949 24.017521 15.852147
O 0.646598 17.376710 21.927335
O 9.172705 23.901931 23.837472
O 7.527748 17.665431 19.563096
O 1.504777 20.639041 10.144230
O 8.218835 19.537119 24.251147
O 1.433281 16.146528 13.295000
O 8.567408 20.358187 21.875011
O 9.805494 20.349184 4.870391
O 5.140730 17.711735 20.859468
O 12.954116 19.873346 19.168221
O 12.245320 22.297783 16.918670
O 6.722971 24.181952 19.771818
O 15.274594 7.530591 9.158599
O 20.152541 7.066288 6.589186
O 13.637276 12.611356 10.958421
O 23.538620 12.769542 9.126198
O 11.824667 9.395722 6.943535
O 15.456882 23.790289 5.190583
O 19.331183 2.613437 9.804066
O 23.971109 4.652663 7.218057
O 20.739179 8.142581 11.982935
O 13.094262 5.750299 0.310024
O 20.087162 2.057798 3.982808
O 11.022410 10.962397 23.062375
O 17.439075 9.437587 2.601588
O 0.271227 1.577553 0.489560
O 17.078222 22.427068 3.616360
O 19.729164 6.750742 9.397226
O 11.309291 7.716638 14.892375
O 22.675154 3.808916 4.121674
O 16.235660 3.711778 6.098191
O 17.314130 23.526912 13.373581
O 18.196504 7.957193 0.261578
O 15.405716 4.305511 1.354442
O 21.262199 3.584491 0.081230
O 23.981479 9.438136 8.742137
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