#!/bin/sh "$AMSBIN/ams" << eor Task GeometryOptimization System Atoms O -2.71723 1.646882 0.0 adf.R=1.517 O -0.748642 1.296686 4.951346 adf.R=1.517 O -2.934208 0.0 6.296852 adf.R=1.517 O -4.582043 2.802733 1.773405 adf.R=1.517 O -3.175624 1.339253 3.774384 adf.R=1.517 O -4.024494 0.0 1.652028 adf.R=1.517 O -1.697363 2.939919 2.092384 adf.R=1.517 O -1.521512 0.0 2.319963 adf.R=1.517 S 0.0 0.0 1.554604 adf.R=1.792 Mo -3.221983 1.763198 1.874801 adf.R=1.992 Mo -2.168916 0.0 4.761413 adf.R=1.992 O -2.71723 -1.646882 0.0 adf.R=1.517 O -0.748642 -1.296686 4.951346 adf.R=1.517 O -4.582043 -2.802733 1.773405 adf.R=1.517 O -3.175624 -1.339253 3.774384 adf.R=1.517 O -1.697363 -2.939919 2.092384 adf.R=1.517 Mo -3.221983 -1.763198 1.874801 adf.R=1.992 O -0.06762700000000001 -3.176631 0.0 adf.R=1.517 O 2.784857 1.529749 0.0 adf.R=1.517 O 1.497284 0.0 4.951346 adf.R=1.517 O 1.467104 -2.541099 6.296852 adf.R=1.517 O 1.467104 2.541099 6.296852 adf.R=1.517 O -0.136217 -5.369532 1.773405 adf.R=1.517 O 4.71826 2.566799 1.773405 adf.R=1.517 O 0.427985 -3.419797 3.774384 adf.R=1.517 O 2.747639 2.080544 3.774384 adf.R=1.517 O 2.012247 -3.485314 1.652028 adf.R=1.517 O 2.012247 3.485314 1.652028 adf.R=1.517 O 3.394726 0.0 2.092384 adf.R=1.517 O 0.760756 -1.317668 2.319963 adf.R=1.517 O 0.760756 1.317668 2.319963 adf.R=1.517 Mo 0.08401699999999999 -3.671918 1.874801 adf.R=1.992 Mo 3.137966 1.90872 1.874801 adf.R=1.992 Mo 1.084458 -1.878336 4.761413 adf.R=1.992 Mo 1.084458 1.878336 4.761413 adf.R=1.992 O 2.784857 -1.529749 0.0 adf.R=1.517 O -0.06762700000000001 3.176631 0.0 adf.R=1.517 O 4.71826 -2.566799 1.773405 adf.R=1.517 O -0.136217 5.369532 1.773405 adf.R=1.517 O 2.747639 -2.080544 3.774384 adf.R=1.517 O 0.427985 3.419797 3.774384 adf.R=1.517 Mo 3.137966 -1.90872 1.874801 adf.R=1.992 Mo 0.08401699999999999 3.671918 1.874801 adf.R=1.992 O -0.748642 1.296686 -4.951346 adf.R=1.517 O -2.934208 0.0 -6.296852 adf.R=1.517 O -4.582043 2.802733 -1.773405 adf.R=1.517 O -3.175624 1.339253 -3.774384 adf.R=1.517 O -4.024494 0.0 -1.652028 adf.R=1.517 O -1.697363 2.939919 -2.092384 adf.R=1.517 O -1.521512 0.0 -2.319963 adf.R=1.517 S 0.0 0.0 -1.554604 adf.R=1.792 Mo -3.221983 1.763198 -1.874801 adf.R=1.992 Mo -2.168916 0.0 -4.761413 adf.R=1.992 O -0.748642 -1.296686 -4.951346 adf.R=1.517 O -4.582043 -2.802733 -1.773405 adf.R=1.517 O -3.175624 -1.339253 -3.774384 adf.R=1.517 O -1.697363 -2.939919 -2.092384 adf.R=1.517 Mo -3.221983 -1.763198 -1.874801 adf.R=1.992 O 1.497284 0.0 -4.951346 adf.R=1.517 O 1.467104 -2.541099 -6.296852 adf.R=1.517 O 1.467104 2.541099 -6.296852 adf.R=1.517 O -0.136217 -5.369532 -1.773405 adf.R=1.517 O 4.71826 2.566799 -1.773405 adf.R=1.517 O 0.427985 -3.419797 -3.774384 adf.R=1.517 O 2.747639 2.080544 -3.774384 adf.R=1.517 O 2.012247 -3.485314 -1.652028 adf.R=1.517 O 2.012247 3.485314 -1.652028 adf.R=1.517 O 3.394726 0.0 -2.092384 adf.R=1.517 O 0.760756 -1.317668 -2.319963 adf.R=1.517 O 0.760756 1.317668 -2.319963 adf.R=1.517 Mo 0.08401699999999999 -3.671918 -1.874801 adf.R=1.992 Mo 3.137966 1.90872 -1.874801 adf.R=1.992 Mo 1.084458 -1.878336 -4.761413 adf.R=1.992 Mo 1.084458 1.878336 -4.761413 adf.R=1.992 O 4.71826 -2.566799 -1.773405 adf.R=1.517 O -0.136217 5.369532 -1.773405 adf.R=1.517 O 2.747639 -2.080544 -3.774384 adf.R=1.517 O 0.427985 3.419797 -3.774384 adf.R=1.517 Mo 3.137966 -1.90872 -1.874801 adf.R=1.992 Mo 0.08401699999999999 3.671918 -1.874801 adf.R=1.992 End Charge -4.0 BondOrders 8 9 2.0 9 30 2.0 9 31 2.0 10 1 1.0 10 4 1.0 10 5 1.0 10 6 1.0 10 7 1.0 11 2 1.0 11 3 1.0 11 5 1.0 11 13 1.0 11 15 1.0 17 6 1.0 17 12 1.0 17 14 1.0 17 15 1.0 17 16 1.0 32 16 1.0 32 18 1.0 32 23 1.0 32 25 1.0 32 27 1.0 33 19 1.0 33 24 1.0 33 26 1.0 33 28 1.0 33 29 1.0 34 13 1.0 34 20 1.0 34 21 1.0 34 25 1.0 34 40 1.0 35 2 1.0 35 20 1.0 35 22 1.0 35 26 1.0 35 41 1.0 42 27 1.0 42 29 1.0 42 36 1.0 42 38 1.0 42 40 1.0 43 7 1.0 43 28 1.0 43 37 1.0 43 39 1.0 43 41 1.0 50 51 2.0 51 69 2.0 51 70 2.0 52 1 1.0 52 46 1.0 52 47 1.0 52 48 1.0 52 49 1.0 53 44 1.0 53 45 1.0 53 47 1.0 53 54 1.0 53 56 1.0 58 12 1.0 58 48 1.0 58 55 1.0 58 56 1.0 58 57 1.0 71 18 1.0 71 57 1.0 71 62 1.0 71 64 1.0 71 66 1.0 72 19 1.0 72 63 1.0 72 65 1.0 72 67 1.0 72 68 1.0 73 54 1.0 73 59 1.0 73 60 1.0 73 64 1.0 73 77 1.0 74 44 1.0 74 59 1.0 74 61 1.0 74 65 1.0 74 78 1.0 79 36 1.0 79 66 1.0 79 68 1.0 79 75 1.0 79 77 1.0 80 37 1.0 80 49 1.0 80 67 1.0 80 76 1.0 80 78 1.0 End End Engine ADF Basis Type TZP End XC Hybrid B3LYP End Solvation Surf Delley Solv name=Acetonitrile cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End SCF Iterations 10000 End EndEngine eor