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New POTENTIAL file obtained by an automatic update of the the PP database in potentials/
svn-origin-rev: 1914
This commit is contained in:
Matthias Krack
parent
ffb0cf8dbb
commit
7fdfa2bb28
3 changed files with 2026 additions and 721 deletions
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@ -37,12 +37,12 @@
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&KIND H
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE
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POTENTIAL GTH-PADE-q1
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&END
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&KIND O
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE
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POTENTIAL GTH-PADE-q6
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&END
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&CELL
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@ -51,100 +51,100 @@
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&END
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&COORD
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H2O O -4.583 5.333 1.560
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H2O H -3.777 5.331 0.943
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H2O H -5.081 4.589 1.176
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H2O O -0.083 4.218 0.070
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H2O H -0.431 3.397 0.609
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H2O H 0.377 3.756 -0.688
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H2O O -1.488 2.692 4.125
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H2O H -2.465 2.433 3.916
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H2O H -1.268 2.145 4.952
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H2O O -2.461 -2.548 -6.136
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H2O H -1.892 -2.241 -6.921
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H2O H -1.970 -3.321 -5.773
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H2O O 4.032 0.161 2.183
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H2O H 4.272 -0.052 1.232
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H2O H 4.044 -0.760 2.641
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H2O O 2.950 -3.497 -1.006
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H2O H 2.599 -3.901 -0.129
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H2O H 3.193 -4.283 -1.533
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H2O O -2.890 -4.797 -2.735
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H2O H -2.810 -5.706 -2.297
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H2O H -2.437 -4.128 -2.039
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H2O O -0.553 0.922 -3.731
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H2O H -0.163 1.552 -3.085
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H2O H -1.376 0.544 -3.469
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H2O O 4.179 4.017 4.278
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H2O H 3.275 3.832 3.876
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H2O H 4.658 4.492 3.572
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H2O O 5.739 1.425 3.944
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H2O H 5.125 2.066 4.346
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H2O H 5.173 1.181 3.097
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H2O O 0.988 -0.760 -5.445
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H2O H 1.640 -1.372 -4.989
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H2O H 0.546 -0.220 -4.762
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H2O O -0.748 1.985 1.249
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H2O H -0.001 1.490 1.540
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H2O H -1.160 2.255 2.109
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H2O O 4.127 -0.234 -3.149
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H2O H 5.022 -0.436 -3.428
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H2O H 3.540 -0.918 -3.601
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H2O O -2.473 2.768 -1.395
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H2O H -1.533 2.719 -1.214
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H2O H -2.702 1.808 -1.479
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H2O O -0.124 -2.116 2.404
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H2O H 0.612 -2.593 2.010
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H2O H 0.265 -1.498 3.089
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H2O O 0.728 2.823 -2.190
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H2O H 0.646 3.694 -2.685
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H2O H 1.688 2.705 -1.947
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H2O O 4.256 -5.427 -2.644
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H2O H 5.222 -5.046 -2.479
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H2O H 4.174 -5.628 -3.593
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H2O O -3.178 -0.508 -4.227
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H2O H -2.762 -1.221 -4.818
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H2O H -3.603 0.073 -4.956
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H2O O -1.449 5.300 -4.805
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H2O H -1.397 4.470 -5.317
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H2O H -2.102 5.091 -4.067
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H2O O 3.354 2.192 -1.755
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H2O H 3.407 1.433 -2.405
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H2O H 3.971 2.958 -2.196
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H2O O 1.773 -4.018 1.769
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H2O H 1.121 -4.532 1.201
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H2O H 1.975 -4.529 2.618
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H2O O 1.526 1.384 2.712
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H2O H 2.317 1.070 2.251
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H2O H 1.353 0.657 3.364
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H2O O 2.711 -2.398 -4.253
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H2O H 2.202 -3.257 -4.120
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H2O H 3.305 -2.610 -5.099
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H2O O 6.933 0.093 -1.393
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H2O H 6.160 -0.137 -0.795
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H2O H 6.748 -0.394 -2.229
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H2O O -5.605 -2.549 3.151
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H2O H -4.756 -2.503 3.616
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H2O H -5.473 -3.187 2.378
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H2O O 0.821 -4.406 6.516
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H2O H 0.847 -3.675 7.225
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H2O H -0.014 -4.240 5.988
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H2O O 1.577 3.933 3.762
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H2O H 1.221 2.975 3.640
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H2O H 1.367 4.126 4.659
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H2O O -2.111 -3.741 -0.219
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H2O H -1.378 -4.425 -0.036
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H2O H -1.825 -2.775 0.003
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H2O O 0.926 -1.961 -2.063
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H2O H 0.149 -1.821 -1.402
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H2O H 1.725 -2.303 -1.536
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H2O O 4.531 -1.030 -0.547
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H2O H 4.290 -1.980 -0.581
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H2O H 4.292 -0.597 -1.390
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H2O O -0.740 -1.262 -0.029
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H2O H -1.272 -0.422 -0.099
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H2O H -0.403 -1.349 0.873
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H2O O 3.655 3.021 0.988
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H2O H 2.706 3.053 1.282
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H2O H 3.542 2.615 0.020
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O -4.583 5.333 1.560 H2O
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H -3.777 5.331 0.943 H2O
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H -5.081 4.589 1.176 H2O
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O -0.083 4.218 0.070 H2O
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H -0.431 3.397 0.609 H2O
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H 0.377 3.756 -0.688 H2O
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O -1.488 2.692 4.125 H2O
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H -2.465 2.433 3.916 H2O
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H -1.268 2.145 4.952 H2O
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O -2.461 -2.548 -6.136 H2O
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H -1.892 -2.241 -6.921 H2O
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H -1.970 -3.321 -5.773 H2O
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O 4.032 0.161 2.183 H2O
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H 4.272 -0.052 1.232 H2O
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H 4.044 -0.760 2.641 H2O
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O 2.950 -3.497 -1.006 H2O
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H 2.599 -3.901 -0.129 H2O
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H 3.193 -4.283 -1.533 H2O
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O -2.890 -4.797 -2.735 H2O
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H -2.810 -5.706 -2.297 H2O
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H -2.437 -4.128 -2.039 H2O
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O -0.553 0.922 -3.731 H2O
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H -0.163 1.552 -3.085 H2O
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H -1.376 0.544 -3.469 H2O
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O 4.179 4.017 4.278 H2O
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H 3.275 3.832 3.876 H2O
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H 4.658 4.492 3.572 H2O
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O 5.739 1.425 3.944 H2O
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H 5.125 2.066 4.346 H2O
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H 5.173 1.181 3.097 H2O
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O 0.988 -0.760 -5.445 H2O
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H 1.640 -1.372 -4.989 H2O
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H 0.546 -0.220 -4.762 H2O
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O -0.748 1.985 1.249 H2O
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H -0.001 1.490 1.540 H2O
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H -1.160 2.255 2.109 H2O
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O 4.127 -0.234 -3.149 H2O
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H 5.022 -0.436 -3.428 H2O
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H 3.540 -0.918 -3.601 H2O
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O -2.473 2.768 -1.395 H2O
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H -1.533 2.719 -1.214 H2O
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H -2.702 1.808 -1.479 H2O
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O -0.124 -2.116 2.404 H2O
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H 0.612 -2.593 2.010 H2O
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H 0.265 -1.498 3.089 H2O
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O 0.728 2.823 -2.190 H2O
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H 0.646 3.694 -2.685 H2O
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H 1.688 2.705 -1.947 H2O
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O 4.256 -5.427 -2.644 H2O
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H 5.222 -5.046 -2.479 H2O
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H 4.174 -5.628 -3.593 H2O
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O -3.178 -0.508 -4.227 H2O
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H -2.762 -1.221 -4.818 H2O
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H -3.603 0.073 -4.956 H2O
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O -1.449 5.300 -4.805 H2O
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H -1.397 4.470 -5.317 H2O
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H -2.102 5.091 -4.067 H2O
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O 3.354 2.192 -1.755 H2O
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H 3.407 1.433 -2.405 H2O
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H 3.971 2.958 -2.196 H2O
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O 1.773 -4.018 1.769 H2O
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H 1.121 -4.532 1.201 H2O
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H 1.975 -4.529 2.618 H2O
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O 1.526 1.384 2.712 H2O
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H 2.317 1.070 2.251 H2O
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H 1.353 0.657 3.364 H2O
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O 2.711 -2.398 -4.253 H2O
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H 2.202 -3.257 -4.120 H2O
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H 3.305 -2.610 -5.099 H2O
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O 6.933 0.093 -1.393 H2O
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H 6.160 -0.137 -0.795 H2O
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H 6.748 -0.394 -2.229 H2O
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O -5.605 -2.549 3.151 H2O
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H -4.756 -2.503 3.616 H2O
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H -5.473 -3.187 2.378 H2O
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O 0.821 -4.406 6.516 H2O
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H 0.847 -3.675 7.225 H2O
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H -0.014 -4.240 5.988 H2O
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O 1.577 3.933 3.762 H2O
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H 1.221 2.975 3.640 H2O
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H 1.367 4.126 4.659 H2O
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O -2.111 -3.741 -0.219 H2O
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H -1.378 -4.425 -0.036 H2O
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H -1.825 -2.775 0.003 H2O
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O 0.926 -1.961 -2.063 H2O
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H 0.149 -1.821 -1.402 H2O
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H 1.725 -2.303 -1.536 H2O
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O 4.531 -1.030 -0.547 H2O
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H 4.290 -1.980 -0.581 H2O
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H 4.292 -0.597 -1.390 H2O
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O -0.740 -1.262 -0.029 H2O
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H -1.272 -0.422 -0.099 H2O
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H -0.403 -1.349 0.873 H2O
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O 3.655 3.021 0.988 H2O
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H 2.706 3.053 1.282 H2O
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H 3.542 2.615 0.020 H2O
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&END
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@ -40,12 +40,12 @@
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&KIND H
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE
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POTENTIAL GTH-PADE-q1
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&END
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&KIND O
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE
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POTENTIAL GTH-PADE-q6
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&END
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&CELL
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@ -53,8 +53,8 @@
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ABC 10.0 10.0 10.0
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&END
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&COORD "M,A,X,Y,Z"
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H2O O 0.000000 0.000000 -0.065587
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H2O H 0.000000 -0.757136 0.520545
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H2O H 0.000000 0.757136 0.520545
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&COORD
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O 0.000000 0.000000 -0.065587
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H 0.000000 -0.757136 0.520545
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H 0.000000 0.757136 0.520545
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&END
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2539
tests/QS/POTENTIAL
2539
tests/QS/POTENTIAL
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