#!/bin/bash # QMFQ solvation calculation $AMSBIN/ams << eor system Atoms C 1.32246 0.46994 -0.44553 C 0.03851 0.37791 0.32993 O -1.13145 0.98673 -0.28822 C -1.09292 -0.44743 -0.11660 H -0.99733 -1.01009 -1.04597 H -1.81522 -0.83104 0.60631 H 0.10287 0.59921 1.39924 H 2.07829 -0.18966 0.00080 H 1.71275 1.49611 -0.42640 H 1.17353 0.16408 -1.48893 End End task SinglePoint Engine adf Relativity Level None End basis type TZP core none End symmetry NOSYM title QM/FQ energy calculation xc gga PBE End QMFQ FORCEFIELD FQ MolCharge 0.00 AtomType Symbol O Chi 0.189194 Eta 0.523700 SubEnd AtomType Symbol H Chi 0.012767 Eta 0.537512 SubEnd Coords O 6.179 -4.919 2.699 1 H 7.008 -4.361 2.695 1 H 5.687 -4.779 3.558 1 O 3.341 2.501 5.245 2 H 2.813 2.455 6.093 2 H 3.93 1.695 5.175 2 O 2.692 8.795 -4.87 3 H 3.592 8.369 -4.781 3 H 2.444 9.232 -4.005 3 O -2.039 5.881 6.772 4 H -3.025 6.045 6.742 4 H -1.597 6.604 7.301 4 O 4.733 -3.969 5.277 5 H 3.944 -3.36 5.362 5 H 4.456 -4.904 5.497 5 O -0.143 3.368 -8.787 6 H 0.262 2.454 -8.8 6 H -0.588 3.548 -9.665 6 O 0.957 0.844 -8.505 7 H 1.915 0.563 -8.573 7 H 0.399 0.276 -9.11 7 O -2.971 -5.482 6.927 8 H -3.616 -6.141 7.313 8 H -3.473 -4.692 6.574 8 O 3.049 3.883 -9.821 9 H 2.387 4.418 -9.297 9 H 2.574 3.376 -10.54 9 O 6.079 8.112 2.853 10 H 6.635 7.88 3.651 10 H 5.245 7.56 2.855 10 O 3.022 -6.207 8.919 11 H 2.452 -6.216 9.74 11 H 2.653 -5.546 8.265 11 O 1.49 1.433 10.208 12 H 2.352 1.441 10.715 12 H 0.73 1.581 10.84 12 O -2.472 4.816 -5.151 13 H -1.53 5.086 -5.349 13 H -2.91 4.492 -5.99 13 O -6.138 7.963 -4.272 14 H -6.292 7.128 -3.744 14 H -5.371 7.824 -4.898 14 O 6.384 -7.3 0.928 15 H 5.462 -7.396 0.554 15 H 6.379 -6.615 1.657 15 O 8.759 -0.26 -1.401 16 H 8.949 -1.242 -1.397 16 H 7.993 -0.066 -0.788 16 O 0.745 6.829 1.703 17 H 0.439 6.196 0.992 17 H 0.186 6.704 2.523 17 O -10.018 -4.546 3.877 18 H -9.098 -4.855 3.637 18 H -10.69 -5.035 3.321 18 O -3.63 -2.187 -1.384 19 H -2.767 -2.462 -1.807 19 H -3.822 -1.231 -1.607 19 O 1.942 -6.524 -8.737 20 H 0.996 -6.22 -8.852 20 H 2.391 -6.563 -9.63 20 O -3.547 2.764 0.052 21 H -3.23 1.901 -0.342 21 H -2.83 3.455 -0.038 21 O 1.904 8.539 -7.933 22 H 2.085 8.395 -6.96 22 H 0.923 8.447 -8.106 22 O 5.07 6.46 -6.979 23 H 5.462 5.945 -6.216 23 H 5.106 7.438 -6.774 23 O 1.317 1.858 -4.009 24 H 0.789 2.105 -4.821 24 H 1.565 0.891 -4.054 24 O -3.466 6.667 1.722 25 H -2.758 6.783 1.026 25 H -3.233 5.891 2.308 25 O 9.374 -0.284 -4.021 26 H 9.226 -0.462 -3.048 26 H 8.904 0.56 -4.28 26 O -1.567 -0.699 -9.148 27 H -1.459 -1.69 -9.234 27 H -2.068 -0.348 -9.939 27 O 2.355 -6.756 5.05 28 H 3.312 -6.948 5.27 28 H 2.119 -5.837 5.367 28 O -11.241 2.669 -0.446 29 H -10.442 2.227 -0.039 29 H -12.069 2.351 0.017 29 O -0.519 2.829 -2.219 30 H 0.293 2.675 -2.782 30 H -0.756 1.984 -1.738 30 O 2.736 2.528 1.949 31 H 3.367 2.379 2.711 31 H 1.894 2.946 2.29 31 O -3.662 -3.579 1.114 32 H -2.722 -3.33 1.349 32 H -3.879 -3.238 0.2 32 O -4.354 -0.05 9.809 33 H -4.059 -0.99 9.982 33 H -4.437 0.098 8.824 33 O -8.16 -1.139 0.546 34 H -8.636 -1.849 1.066 34 H -7.667 -1.558 -0.216 34 O -1.843 -1.194 6.421 35 H -1.115 -0.876 7.029 35 H -1.582 -1.022 5.471 35 O -1.16 -3.054 2.421 36 H -0.235 -2.945 2.057 36 H -1.147 -3.716 3.171 36 O -0.447 2.125 -6.198 37 H -0.425 2.996 -6.688 37 H 0.061 1.437 -6.716 37 O 0.34 -7.527 7.536 38 H 0.901 -7.234 6.761 38 H 0.225 -8.52 7.508 38 O -1.493 -5.793 -0.627 39 H -2.034 -5.067 -1.052 39 H -2.041 -6.249 0.074 39 O 3.987 0.323 -6.433 40 H 3.903 0.239 -7.426 40 H 4.943 0.201 -6.168 40 O 0.987 -6.627 0.39 41 H 0.661 -7.469 0.819 41 H 0.249 -6.221 -0.15 41 O -9.847 1.488 4.432 42 H -10.021 0.672 3.882 42 H -10.581 2.151 4.286 42 O 2.111 10.191 -2.495 43 H 2.186 10.37 -1.514 43 H 1.935 11.049 -2.977 43 O -4.427 3.296 5.288 44 H -4.348 2.855 6.182 44 H -4.246 2.626 4.568 44 O 10.082 3.061 -2.716 45 H 10.773 3.744 -2.482 45 H 10.172 2.812 -3.68 45 O 4.76 -3.022 -4.717 46 H 5.405 -3.261 -3.991 46 H 4.172 -3.806 -4.913 46 O 3.545 -7.379 0.472 47 H 3.686 -8.159 -0.137 47 H 2.571 -7.157 0.508 47 O 7.795 2.559 -1.356 48 H 7.891 1.812 -0.698 48 H 8.689 2.776 -1.747 48 O 3.429 -0.252 -9.178 49 H 3.495 0.04 -10.133 49 H 3.756 -1.193 -9.094 49 O -3.579 2.402 -10.241 50 H -3.406 1.508 -10.654 50 H -2.873 3.047 -10.534 50 O 1.105 -2.91 -1.017 51 H 0.927 -2.797 -0.04 51 H 2.018 -3.296 -1.147 51 O -0.849 3.983 0.308 52 H -0.713 3.325 -0.433 52 H -0.973 4.898 -0.077 52 O 6.657 2.671 4.09 53 H 7.3 3.358 3.752 53 H 5.874 3.127 4.513 53 O -1.501 6.653 -0.432 54 H -1.883 6.036 -1.12 54 H -0.862 7.286 -0.869 54 O 3.395 -4.498 -1.626 55 H 3.676 -4.53 -0.667 55 H 4.202 -4.558 -2.213 55 O -0.792 1.114 -11.733 56 H -0.455 0.182 -11.865 56 H -0.023 1.721 -11.532 56 O 9.721 -2.916 -1.66 57 H 9.417 -2.736 -2.596 57 H 9.34 -3.787 -1.348 57 O -7.087 -4.974 -5.981 58 H -7.388 -4.844 -6.925 58 H -6.088 -4.953 -5.943 58 O 4.858 8.204 6.274 59 H 4.557 8.898 6.929 59 H 4.59 7.298 6.6 59 O -5.74 4.317 -0.952 60 H -4.795 3.992 -0.963 60 H -5.777 5.221 -0.525 60 O 4.091 6.159 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