#!/bin/sh "$AMSBIN/ams" << eor Task GeometryOptimization System Atoms As 0.0 0.0 0.0 adf.R=1.967 W 2.541931 2.541931 0.10791 adf.R=1.992 W -2.541931 2.541931 -0.10791 adf.R=1.992 W -2.541931 -2.541931 0.10791 adf.R=1.992 W 2.541931 -2.541931 -0.10791 adf.R=1.992 W 0.10791 2.541931 2.541931 adf.R=1.992 W -0.10791 -2.541931 2.541931 adf.R=1.992 W 0.10791 -2.541931 -2.541931 adf.R=1.992 W -0.10791 2.541931 -2.541931 adf.R=1.992 W -2.541931 0.10791 -2.541931 adf.R=1.992 W 2.541931 -0.10791 -2.541931 adf.R=1.992 W 2.541931 0.10791 2.541931 adf.R=1.992 W -2.541931 -0.10791 2.541931 adf.R=1.992 O 0.970076 0.970076 0.970076 adf.R=1.517 O -0.970076 0.970076 -0.970076 adf.R=1.517 O -0.970076 -0.970076 0.970076 adf.R=1.517 O 0.970076 -0.970076 -0.970076 adf.R=1.517 O 1.150467 1.150467 -2.985751 adf.R=1.517 O -1.150467 1.150467 2.985751 adf.R=1.517 O -1.150467 -1.150467 -2.985751 adf.R=1.517 O 1.150467 -1.150467 2.985751 adf.R=1.517 O -2.985751 1.150467 1.150467 adf.R=1.517 O 2.985751 -1.150467 1.150467 adf.R=1.517 O -2.985751 -1.150467 -1.150467 adf.R=1.517 O 2.985751 1.150467 -1.150467 adf.R=1.517 O -1.150467 -2.985751 -1.150467 adf.R=1.517 O 1.150467 2.985751 -1.150467 adf.R=1.517 O 1.150467 -2.985751 1.150467 adf.R=1.517 O -1.150467 2.985751 1.150467 adf.R=1.517 O 1.508238 1.508238 3.401165 adf.R=1.517 O -1.508238 1.508238 -3.401165 adf.R=1.517 O -1.508238 -1.508238 3.401165 adf.R=1.517 O 1.508238 -1.508238 -3.401165 adf.R=1.517 O 3.401165 1.508238 1.508238 adf.R=1.517 O -3.401165 -1.508238 1.508238 adf.R=1.517 O 3.401165 -1.508238 -1.508238 adf.R=1.517 O -3.401165 1.508238 -1.508238 adf.R=1.517 O -1.508238 3.401165 -1.508238 adf.R=1.517 O 1.508238 -3.401165 -1.508238 adf.R=1.517 O 1.508238 3.401165 1.508238 adf.R=1.517 O -1.508238 -3.401165 1.508238 adf.R=1.517 O 3.742068 3.742068 -0.182168 adf.R=1.517 O -3.742068 3.742068 0.182168 adf.R=1.517 O -3.742068 -3.742068 -0.182168 adf.R=1.517 O 3.742068 -3.742068 0.182168 adf.R=1.517 O -0.182168 3.742068 3.742068 adf.R=1.517 O 0.182168 -3.742068 3.742068 adf.R=1.517 O -0.182168 -3.742068 -3.742068 adf.R=1.517 O 0.182168 3.742068 -3.742068 adf.R=1.517 O -3.742068 -0.182168 -3.742068 adf.R=1.517 O 3.742068 0.182168 -3.742068 adf.R=1.517 O 3.742068 -0.182168 3.742068 adf.R=1.517 O -3.742068 0.182168 3.742068 adf.R=1.517 End Charge -3.0 BondOrders 1 14 2.0 1 15 2.0 1 16 2.0 1 17 2.0 2 14 1.0 2 25 1.0 2 27 1.0 2 34 1.0 2 40 1.0 2 42 1.0 3 15 1.0 3 22 1.0 3 29 1.0 3 37 1.0 3 38 1.0 3 43 1.0 4 16 1.0 4 24 1.0 4 26 1.0 4 35 1.0 4 41 1.0 4 44 1.0 5 17 1.0 5 23 1.0 5 28 1.0 5 36 1.0 5 39 1.0 5 45 1.0 6 14 1.0 6 19 1.0 6 29 1.0 6 30 1.0 6 40 1.0 6 46 1.0 7 16 1.0 7 21 1.0 7 28 1.0 7 32 1.0 7 41 1.0 7 47 1.0 8 17 1.0 8 20 1.0 8 26 1.0 8 33 1.0 8 39 1.0 8 48 1.0 9 15 1.0 9 18 1.0 9 27 1.0 9 31 1.0 9 38 1.0 9 49 1.0 10 15 1.0 10 20 1.0 10 24 1.0 10 31 1.0 10 37 1.0 10 50 1.0 11 17 1.0 11 18 1.0 11 25 1.0 11 33 1.0 11 36 1.0 11 51 1.0 12 14 1.0 12 21 1.0 12 23 1.0 12 30 1.0 12 34 1.0 12 52 1.0 13 16 1.0 13 19 1.0 13 22 1.0 13 32 1.0 13 35 1.0 13 53 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