#!/bin/sh "$AMSBIN/ams" << eor Task GeometryOptimization System Atoms O 0.8128649999999999 1.452439 -1.354614 adf.R=1.517 W 0.146381 3.468044 -1.908894 adf.R=1.992 O 0.353404 3.83592 0.015965 adf.R=1.517 W 0.09081500000000001 3.56662 1.851499 adf.R=1.992 O 1.99171 3.463152 2.165787 adf.R=1.517 W 3.01442 1.846647 1.891188 adf.R=1.992 O 2.493299 1.274711 3.66798 adf.R=1.517 W 1.927528 -0.037963 4.952164 adf.R=1.992 O 0.776441 -1.379525 5.781263 adf.R=1.517 W -0.993861 -1.665118 4.977363 adf.R=1.992 O -1.574044 0.003006 5.77803 adf.R=1.517 W -0.940509 1.679899 4.943848 adf.R=1.992 O -2.383417 1.519916 3.676547 adf.R=1.517 W -3.127572 1.680819 1.906624 adf.R=1.992 O -4.030153 0.005626 2.165161 adf.R=1.517 W -3.068733 -1.657013 1.848414 adf.R=1.992 O -2.390053 -1.560894 3.680899 adf.R=1.517 W -0.01324 -0.010642 0.011089 adf.R=1.992 O 0.765589 -1.433478 1.332124 adf.R=1.517 W 2.979762 -1.870191 1.858566 adf.R=1.992 O 2.52995 -1.315586 3.678342 adf.R=1.517 O 0.799971 -1.240355 -1.190979 adf.R=1.517 W 0.086202 -3.578408 -1.858972 adf.R=1.992 O 1.984617 -3.465024 -2.163412 adf.R=1.517 W 2.990532 -1.835415 -1.889218 adf.R=1.992 O 3.14123 -2.219279 -0.014125 adf.R=1.517 O -1.493672 0.114723 -1.244397 adf.R=1.517 W -3.065834 1.666113 -1.845323 adf.R=1.992 O -3.478188 1.597847 0.028085 adf.R=1.517 O 0.766414 1.25827 1.169518 adf.R=1.517 O -1.52386 -0.118644 1.27581 adf.R=1.517 W 2.95934 1.872311 -1.854915 adf.R=1.992 O 3.149278 2.232784 0.024791 adf.R=1.517 O 4.579854 2.416231 -2.25355 adf.R=1.517 O 3.308462 0.010636 -1.513994 adf.R=1.517 O 2.543929 1.323481 -3.692151 adf.R=1.517 W 1.930933 0.044933 -4.955226 adf.R=1.992 O 0.786345 -1.340055 -5.771062 adf.R=1.517 W -0.935147 -1.680457 -4.94573 adf.R=1.992 O -1.574709 -0.005363 -5.77353 adf.R=1.517 W -0.994065 1.664597 -4.977581 adf.R=1.992 O -0.15053 2.862626 -3.710524 adf.R=1.517 O 2.064267 3.556449 -2.189223 adf.R=1.517 O 4.588105 -2.396345 -2.309666 adf.R=1.517 O 2.498467 -1.269499 -3.673095 adf.R=1.517 O -0.233537 -5.228787 -2.311577 adf.R=1.517 O -1.660025 -2.871491 -1.526954 adf.R=1.517 W -3.131287 -1.688513 -1.908472 adf.R=1.992 O -3.476409 -1.605506 -0.031575 adf.R=1.517 O -0.133198 -2.824521 -3.659591 adf.R=1.517 O 0.349106 -3.836652 -0.018067 adf.R=1.517 W 0.133989 -3.471043 1.902956 adf.R=1.992 O 2.058779 -3.533089 2.175063 adf.R=1.517 O -4.402855 -2.803162 -2.319831 adf.R=1.517 O -2.375948 -1.520947 -3.672713 adf.R=1.517 O -4.013367 -0.005204 -2.158567 adf.R=1.517 O -1.602026 -2.817007 -6.092483 adf.R=1.517 O 0.002834 0.031911 -3.781904 adf.R=1.517 O -0.15138 -5.167095 2.260421 adf.R=1.517 O -1.661845 -2.903509 1.515471 adf.R=1.517 O -0.149431 -2.858088 3.704347 adf.R=1.517 O 3.235398 0.021695 -6.119902 adf.R=1.517 O 0.773172 1.378843 -5.786398 adf.R=1.517 O -1.648221 2.792664 -6.143254 adf.R=1.517 O -2.377197 1.548417 -3.66949 adf.R=1.517 O 4.597675 -2.397413 2.267136 adf.R=1.517 O 3.303378 -0.001208 1.514261 adf.R=1.517 O -4.368918 2.76383 -2.245604 adf.R=1.517 O -1.650099 2.891371 -1.507329 adf.R=1.517 O -0.164471 5.164797 -2.254333 adf.R=1.517 O -0.230553 5.21462 2.315467 adf.R=1.517 O -0.130423 2.807651 3.652687 adf.R=1.517 O -1.659619 2.865742 1.523623 adf.R=1.517 O -4.394253 2.80571 2.309769 adf.R=1.517 O -4.377435 -2.754795 2.239863 adf.R=1.517 O 4.60751 2.398264 2.334421 adf.R=1.517 O -0.008843999999999999 -0.033074 3.78246 adf.R=1.517 O -1.602231 2.818353 6.091595 adf.R=1.517 O 0.784705 1.34075 5.770013 adf.R=1.517 O -1.639687 -2.799964 6.142235 adf.R=1.517 O 3.230392 -0.01598 6.116347 adf.R=1.517 End Charge -10.0 BondOrders 2 1 1.0 2 3 1.0 2 42 1.0 2 43 1.0 2 69 1.0 2 70 1.0 4 3 1.0 4 5 1.0 4 71 1.0 4 72 1.0 4 73 1.0 6 5 1.0 6 7 1.0 6 33 1.0 6 67 1.0 6 76 1.0 8 7 1.0 8 9 1.0 8 21 1.0 8 77 1.0 8 79 1.0 8 81 1.0 10 9 1.0 10 11 1.0 10 17 1.0 10 61 1.0 10 77 1.0 10 80 1.0 12 11 1.0 12 13 1.0 12 72 1.0 12 77 1.0 12 78 1.0 12 79 1.0 14 13 1.0 14 15 1.0 14 29 1.0 14 73 1.0 14 74 1.0 16 15 1.0 16 17 1.0 16 31 1.0 16 49 1.0 16 60 1.0 16 75 1.0 18 1 1.0 18 19 1.0 18 22 1.0 18 27 1.0 18 30 1.0 18 31 1.0 20 19 1.0 20 21 1.0 20 26 1.0 20 53 1.0 20 66 1.0 20 67 1.0 23 24 1.0 23 46 1.0 23 47 1.0 23 50 1.0 23 51 1.0 25 22 1.0 25 24 1.0 25 26 1.0 25 35 1.0 25 44 1.0 25 45 1.0 28 27 1.0 28 29 1.0 28 56 1.0 28 65 1.0 28 68 1.0 28 69 1.0 32 1 1.0 32 33 1.0 32 34 1.0 32 35 1.0 32 36 1.0 32 43 1.0 37 36 1.0 37 38 1.0 37 45 1.0 37 58 1.0 37 62 1.0 37 63 1.0 39 38 1.0 39 40 1.0 39 50 1.0 39 55 1.0 39 57 1.0 39 58 1.0 41 40 1.0 41 42 1.0 41 58 1.0 41 63 1.0 41 64 1.0 41 65 1.0 48 47 1.0 48 49 1.0 48 54 1.0 48 55 1.0 48 56 1.0 52 19 1.0 52 51 1.0 52 53 1.0 52 59 1.0 52 60 1.0 52 61 1.0 End End Engine ADF Basis Type TZP End XC GGA BP86 End Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine eor