mirror of
https://github.com/cp2k/cp2k.git
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289 lines
11 KiB
Text
289 lines
11 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT H2O-64_C-NNP_MD-NpT
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RUN_TYPE MD
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&END GLOBAL
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&MOTION
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&MD
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ENSEMBLE NPT_F
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STEPS 10
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TEMPERATURE 300
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TIMESTEP 0.5
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&BAROSTAT
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PRESSURE 1
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&END BAROSTAT
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&PRINT
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FORCE_LAST
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&ENERGY
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&EACH
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MD 1
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&END EACH
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&END ENERGY
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&END PRINT
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&THERMOSTAT
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REGION GLOBAL
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TYPE CSVR
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&CSVR
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TIMECON 30.00
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&END CSVR
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&END THERMOSTAT
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&END MD
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&PRINT
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&TRAJECTORY
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&EACH
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MD 1
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&END EACH
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&END TRAJECTORY
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&END PRINT
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&END MOTION
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&FORCE_EVAL
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METHOD NNP
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STRESS_TENSOR ANALYTICAL
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&NNP
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NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn
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SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data
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&MODEL
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WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights
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&END MODEL
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&MODEL
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WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights
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&END MODEL
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&MODEL
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WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights
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&END MODEL
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&MODEL
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WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights
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&END MODEL
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&MODEL
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WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights
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&END MODEL
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&MODEL
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WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights
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&END MODEL
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&MODEL
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WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights
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&END MODEL
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&MODEL
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WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights
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&END MODEL
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&PRINT
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&ENERGIES
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&EACH
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MD 1
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&END EACH
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&END ENERGIES
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&FORCES
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&EACH
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MD 1
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&END EACH
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&END FORCES
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&FORCES_SIGMA
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&EACH
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MD 1
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&END EACH
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&END FORCES_SIGMA
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&END PRINT
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&END NNP
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&SUBSYS
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&CELL
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ABC [angstrom] 12.42 12.42 12.42
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PERIODIC XYZ
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&END CELL
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&COORD
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O 1.78547e+01 1.48936e+01 4.30373e+00
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H 1.88171e+01 1.48191e+01 4.30668e+00
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H 1.76046e+01 1.40681e+01 4.71635e+00
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O 5.08473e+00 -2.09187e+00 -1.25202e+01
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H 5.79642e+00 -1.44510e+00 -1.27056e+01
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H 5.42957e+00 -2.91898e+00 -1.21944e+01
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O 4.02996e+00 7.60544e+00 -3.68524e+00
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H 4.27003e+00 6.94768e+00 -4.41446e+00
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H 4.77458e+00 8.28889e+00 -3.67208e+00
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O -1.22265e+01 1.88922e+01 1.22586e+01
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H -1.30864e+01 1.91960e+01 1.25589e+01
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H -1.24514e+01 1.85998e+01 1.13819e+01
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O 1.36461e+00 4.68750e+00 1.60747e+01
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H 7.72200e-01 5.33188e+00 1.57089e+01
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H 9.29141e-01 4.08655e+00 1.67302e+01
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O -3.42189e+00 3.99641e+00 1.25722e+01
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H -2.47934e+00 4.05205e+00 1.23867e+01
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H -3.57781e+00 4.18579e+00 1.34994e+01
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O -1.24581e+01 5.26919e+00 -2.78020e+00
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H -1.16741e+01 4.62996e+00 -2.73820e+00
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H -1.31545e+01 4.83976e+00 -3.28648e+00
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O -1.28746e+01 1.42299e+01 1.09750e+01
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H -1.24085e+01 1.34881e+01 1.12941e+01
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H -1.21702e+01 1.49231e+01 1.07995e+01
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O 1.62166e+01 1.09216e+01 2.09580e+00
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H 1.57766e+01 1.01531e+01 2.51719e+00
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H 1.67008e+01 1.05417e+01 1.31827e+00
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O 1.01736e+01 1.29294e+01 3.09205e+00
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H 1.07736e+01 1.26309e+01 3.73607e+00
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H 9.56179e+00 1.21322e+01 2.94022e+00
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O 7.77605e+00 4.98249e+00 -2.29855e+00
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H 8.07228e+00 4.60108e+00 -1.47153e+00
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H 6.99714e+00 5.40667e+00 -2.04022e+00
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O 1.45828e+01 2.43851e+00 2.33359e+00
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H 1.38598e+01 2.38788e+00 1.70989e+00
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H 1.44095e+01 3.36726e+00 2.62982e+00
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O -6.66475e+00 9.71604e+00 2.17394e+01
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H -6.28708e+00 1.01763e+01 2.09149e+01
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H -5.93185e+00 9.37252e+00 2.22292e+01
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O 1.00730e+00 7.62893e+00 -3.71784e+00
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H 1.95122e+00 7.70838e+00 -3.49284e+00
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H 7.82096e-01 6.70589e+00 -3.39957e+00
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O -2.00359e+00 8.81074e+00 4.64761e+00
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H -2.33580e+00 9.40933e+00 3.96349e+00
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H -1.02960e+00 8.88476e+00 4.52207e+00
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O 1.22512e+01 1.02395e+01 9.10079e+00
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H 1.26698e+01 1.09565e+01 8.67039e+00
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H 1.27142e+01 9.38279e+00 8.86118e+00
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O -2.44413e-01 1.58435e+01 1.32546e+01
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H 4.70418e-03 1.66272e+01 1.27534e+01
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H -4.22892e-01 1.52262e+01 1.25256e+01
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O 1.72535e+01 -6.21439e+00 1.89575e+01
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H 1.72624e+01 -7.18011e+00 1.89259e+01
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H 1.64465e+01 -5.96877e+00 1.85268e+01
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O 1.57232e+00 8.55013e+00 3.48535e+00
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H 1.78649e+00 8.35399e+00 4.39869e+00
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H 9.16331e-01 7.79040e+00 3.31060e+00
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O 9.73687e+00 1.05344e+01 -1.23350e+01
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H 9.33966e+00 1.14367e+01 -1.23735e+01
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H 1.07177e+01 1.06235e+01 -1.25126e+01
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O 3.19186e+00 -1.70399e+00 6.69143e+00
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H 2.64086e+00 -9.10809e-01 6.70096e+00
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H 3.29213e+00 -1.99342e+00 7.64120e+00
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O 5.01286e+00 3.41556e+00 7.01155e+00
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H 5.25540e+00 3.30163e+00 7.95343e+00
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H 5.82406e+00 3.47012e+00 6.52344e+00
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O 1.62156e+01 -8.66637e-01 -2.85105e+00
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H 1.70564e+01 -1.46010e+00 -2.85949e+00
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H 1.58233e+01 -9.45766e-01 -1.95729e+00
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O 1.83924e+01 1.54523e+01 9.37872e+00
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H 1.77021e+01 1.55025e+01 1.00248e+01
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H 1.90378e+01 1.61722e+01 9.59111e+00
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O 1.24374e+01 -8.71873e+00 -6.55194e+00
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H 1.32456e+01 -9.18214e+00 -6.25474e+00
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H 1.17443e+01 -9.43587e+00 -6.45253e+00
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O -2.12768e+00 -4.80632e+00 1.36396e+01
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H -1.96159e+00 -3.92263e+00 1.32748e+01
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H -3.14023e+00 -4.92484e+00 1.35854e+01
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O 5.47695e+00 -1.27886e+01 1.81295e+01
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H 6.04948e+00 -1.29269e+01 1.88822e+01
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H 4.74944e+00 -1.34313e+01 1.82705e+01
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O 9.06380e+00 1.35284e+01 1.29268e+01
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H 9.07296e+00 1.44234e+01 1.26473e+01
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H 9.45712e+00 1.34905e+01 1.38276e+01
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O 6.54756e+00 -1.19597e+01 1.23068e+01
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H 5.90365e+00 -1.14874e+01 1.28455e+01
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H 7.46789e+00 -1.16610e+01 1.25290e+01
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O -3.25432e+00 -2.19516e+00 1.51833e+01
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H -3.21119e+00 -2.38945e+00 1.42337e+01
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H -4.18029e+00 -2.00474e+00 1.54965e+01
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O 1.91612e+01 2.06427e+01 4.17300e+00
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H 1.82599e+01 2.04221e+01 4.00929e+00
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H 1.91792e+01 2.15952e+01 4.03867e+00
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O 1.66290e+01 4.75612e+00 3.61679e+00
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H 1.74165e+01 4.29018e+00 3.87743e+00
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H 1.59040e+01 4.43119e+00 4.10392e+00
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O -1.44686e+01 1.26932e+00 -6.11559e+00
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H -1.39041e+01 5.86834e-01 -6.47353e+00
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H -1.47800e+01 1.12280e+00 -5.19548e+00
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O 2.42216e+00 1.29159e+01 4.10819e+00
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H 1.94154e+00 1.35142e+01 3.57260e+00
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H 2.79204e+00 1.23487e+01 3.45220e+00
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O 1.73061e+01 1.46385e+01 1.43734e+00
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H 1.63960e+01 1.47548e+01 1.71543e+00
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H 1.76820e+01 1.46746e+01 2.27931e+00
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O 3.42317e+00 1.38776e+01 8.37823e+00
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H 4.23289e+00 1.39700e+01 7.90067e+00
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H 3.52615e+00 1.31451e+01 8.97284e+00
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O -4.91217e+00 2.36164e+01 2.01281e+01
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H -4.02584e+00 2.34706e+01 1.97583e+01
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H -4.83605e+00 2.41434e+01 2.09762e+01
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O 2.03093e+01 8.75645e+00 -1.55507e+00
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H 2.10323e+01 9.38853e+00 -1.42815e+00
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H 2.04404e+01 8.12820e+00 -2.30558e+00
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O 1.76327e+01 6.21611e+00 -1.45303e+00
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H 1.71851e+01 6.65247e+00 -2.18930e+00
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H 1.75960e+01 6.94078e+00 -7.72611e-01
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O -1.18565e+01 -3.09341e+00 6.38427e+00
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H -1.19187e+01 -3.99992e+00 6.73656e+00
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H -1.09607e+01 -2.82121e+00 6.56532e+00
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O 1.43422e+01 -5.83286e+00 5.75163e+00
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H 1.42072e+01 -6.54550e+00 5.13562e+00
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H 1.40520e+01 -6.07263e+00 6.61672e+00
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O -1.09658e+00 6.20827e+00 5.58702e+00
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H -2.04987e+00 5.94104e+00 5.55373e+00
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H -6.82508e-01 5.41005e+00 5.89003e+00
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O 8.13776e+00 2.00921e+00 1.68148e+01
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H 8.76908e+00 1.47311e+00 1.62659e+01
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H 8.54559e+00 2.38894e+00 1.76389e+01
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O 5.85530e-02 -5.94011e-01 1.74546e+01
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H 9.62140e-01 -3.14517e-01 1.72799e+01
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H 8.96428e-02 -1.51268e+00 1.77940e+01
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O 2.76735e+01 6.07294e-01 1.20603e+01
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H 2.83472e+01 7.61041e-01 1.26958e+01
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H 2.71949e+01 -1.57857e-01 1.24586e+01
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O 9.89541e+00 -7.95756e+00 8.17742e+00
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H 9.62897e+00 -8.79966e+00 8.58524e+00
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H 9.28724e+00 -7.36014e+00 8.69880e+00
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O -4.41370e+00 2.01893e+01 8.05879e+00
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H -3.76101e+00 2.08195e+01 7.70885e+00
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H -4.49934e+00 1.95070e+01 7.38700e+00
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O 1.69978e+01 3.63080e+00 1.16373e+01
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H 1.73181e+01 3.30370e+00 1.25129e+01
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H 1.70855e+01 4.57727e+00 1.16857e+01
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O 6.48319e+00 1.09264e+01 3.40103e+00
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H 5.63763e+00 1.09926e+01 2.85932e+00
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H 6.32943e+00 1.16692e+01 4.05745e+00
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O 4.49883e+00 7.78536e+00 1.31436e+01
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H 3.57897e+00 7.92015e+00 1.28978e+01
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H 4.40785e+00 7.58602e+00 1.41304e+01
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O 2.23801e+01 -2.58249e+00 1.98136e+01
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H 2.25024e+01 -2.69404e+00 1.88603e+01
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H 2.32700e+01 -2.40926e+00 2.01391e+01
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O 7.60549e+00 2.01167e+01 1.52318e+00
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H 7.40576e+00 2.04479e+01 2.44617e+00
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H 6.89393e+00 1.95406e+01 1.16986e+00
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O -9.80851e+00 1.51818e+01 5.82547e+00
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H -8.98420e+00 1.54916e+01 6.23087e+00
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H -9.53181e+00 1.46114e+01 5.10912e+00
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O 1.89878e+00 3.39080e+00 9.95468e+00
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H 2.53193e+00 3.64424e+00 1.06749e+01
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H 2.50766e+00 2.74971e+00 9.48478e+00
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O 9.54794e+00 1.39595e+01 -3.42910e+00
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H 8.80101e+00 1.35453e+01 -2.93926e+00
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H 1.02792e+01 1.39828e+01 -2.79475e+00
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O -3.92553e+00 -7.74473e+00 -9.61729e+00
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H -3.86420e+00 -6.99741e+00 -8.98787e+00
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H -3.75817e+00 -8.54726e+00 -9.04343e+00
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O 4.40924e-01 1.07127e+01 1.20586e+01
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H 8.39311e-01 9.90666e+00 1.24284e+01
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H 3.58876e-01 1.05758e+01 1.11107e+01
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O 1.21277e+01 6.70656e+00 3.12351e+00
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H 1.18665e+01 6.60036e+00 4.03971e+00
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H 1.13586e+01 6.98032e+00 2.60943e+00
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O 2.64855e+01 8.45521e+00 -1.18313e+01
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H 2.64488e+01 8.37541e+00 -1.08669e+01
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H 2.59151e+01 7.70284e+00 -1.22222e+01
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O 8.76592e+00 6.61206e+00 4.83144e+00
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H 9.47545e+00 7.33383e+00 4.67087e+00
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H 7.97602e+00 7.11755e+00 4.74199e+00
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O -4.62340e+00 1.64770e+01 6.19871e+00
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H -3.86477e+00 1.63481e+01 6.84392e+00
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H -4.32266e+00 1.73531e+01 5.96346e+00
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O 1.34005e+01 1.83837e-01 -4.66240e+00
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H 1.42490e+01 6.28182e-01 -4.64394e+00
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H 1.29981e+01 4.69258e-01 -5.47766e+00
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O 4.34821e+00 7.30338e+00 3.29043e+00
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H 3.53537e+00 7.62296e+00 3.70824e+00
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H 4.26206e+00 6.32561e+00 3.39956e+00
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O 1.95906e+01 -1.17755e+01 2.21130e+01
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H 1.93794e+01 -1.16587e+01 2.30772e+01
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H 1.92405e+01 -1.09217e+01 2.17462e+01
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&END COORD
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&END SUBSYS
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&END FORCE_EVAL
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