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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
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