<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000112878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.6257"
                        y3="3.7453"
                        z3="-0.1701"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.0717"
                        y3="-2.8622"
                        z3="0.8423"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-8.3254"
                        y3="0.7657"
                        z3="1.1764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.1891"
                        y3="0.9467"
                        z3="-1.9403"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.9330"
                        y3="4.1155"
                        z3="-1.0742"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.4360"
                        y3="-3.2430"
                        z3="-0.7022"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.4634"
                        y3="4.2901"
                        z3="-0.8489"/>
                  <atom elementType="O" id="a8" x3="3.9139" y3="4.0820" z3="1.2118"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.1259"
                        y3="-3.4050"
                        z3="1.6806"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.6788"
                        y3="-3.1934"
                        z3="1.0798"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-8.0426"
                        y3="1.3931"
                        z3="2.6596"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-8.7866"
                        y3="1.8597"
                        z3="0.3339"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-9.1309"
                        y3="-0.4344"
                        z3="1.3402"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-3.0168"
                        y3="-0.9715"
                        z3="-0.8185"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-2.5730"
                        y3="-2.2470"
                        z3="-0.5434"/>
                  <atom elementType="N"
                        id="a16"
                        x3="0.2144"
                        y3="-0.5867"
                        z3="-1.0564"/>
                  <atom elementType="N"
                        id="a17"
                        x3="1.2049"
                        y3="-0.4313"
                        z3="-1.8055"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2659"
                        y3="-0.2591"
                        z3="0.2810"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.4312"
                        y3="1.1424"
                        z3="0.3886"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.9355"
                        y3="-1.1316"
                        z3="-1.7770"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.5097"
                        y3="1.9930"
                        z3="-0.2434"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.1874"
                        y3="-1.1098"
                        z3="0.9130"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.1839"
                        y3="-0.7685"
                        z3="-0.4553"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.3982"
                        y3="-2.3639"
                        z3="-1.0765"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.2779"
                        y3="0.0915"
                        z3="-1.0766"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.0995"
                        y3="-0.2091"
                        z3="-1.5612"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.4405"
                        y3="1.4696"
                        z3="-0.9709"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.5132"
                        y3="1.6518"
                        z3="1.1248"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.2571"
                        y3="-0.5658"
                        z3="-0.3525"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.2566"
                        y3="-0.5863"
                        z3="1.6405"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.4191"
                        y3="0.7919"
                        z3="1.7463"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.5779"
                        y3="-3.6058"
                        z3="-1.0150"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.7191"
                        y3="0.7304"
                        z3="-0.6081"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.0612"
                        y3="-1.4480"
                        z3="0.3789"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.7629"
                        y3="0.2542"
                        z3="0.5892"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.9675"
                        y3="1.1390"
                        z3="-0.1389"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-6.3097"
                        y3="-1.0395"
                        z3="0.8481"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.7764"
                        y3="-1.3222"
                        z3="-2.8431"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.0238"
                        y3="-1.8271"
                        z3="-0.6209"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.7190"
                        y3="2.1102"
                        z3="-1.4703"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.7389"
                        y3="2.7069"
                        z3="1.2142"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.9884"
                        y3="-1.2175"
                        z3="2.1352"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.2588"
                        y3="1.1983"
                        z3="2.3030"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.3182"
                        y3="-3.9192"
                        z3="-2.0293"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.1360"
                        y3="-4.4065"
                        z3="-0.5227"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.3396"
                        y3="-3.4113"
                        z3="-0.4538"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.1622"
                        y3="1.4731"
                        z3="-1.1625"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.7438"
                        y3="-2.4631"
                        z3="0.6030"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.2981"
                        y3="2.1531"
                        z3="-0.3457"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.9082"
                        y3="-1.7434"
                        z3="1.4195"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.8777"
                        y3="3.8577"
                        z3="-2.0244"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.3417"
                        y3="-2.9897"
                        z3="-0.9987"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.4482"
                        y3="2.1797"
                        z3="2.6795"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
               </bondArray>
               <formula concise="C 20 H 16 N 4 O 10 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">552.4298</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16N4O10S3/c1-11-19(20(25)24(23-11)13-5-7-14(8-6-13)35(26,27)28)22-21-12-9-16-15(18(10-12)37(32,33)34)3-2-4-17(16)36(29,30)31/h2-10,19,26,29,32H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,28,30,33,34,36,37,23,27,24,25,29,35,19,18,22,21,20,26,17,16,15,14,4,11,12,13,6,9,10,5,7,8,3,2,1/E:(5,6)(7,8)(27,28)(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.2,22.2,23.2,25.1,27.1,28.1,30.1,31.1,33.1,34.1/rA:53SSSO1OOO1O1O1O1OO1O1NN2N2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s3;s3;;s14;;s16;;s18;s16;s1s19;s2s18;s18;s15s20;s17s23;s4s14s20;s21s25;s19;s14;s22;s28s30;s24;s29;s29;s3;s33s35;s34s35;s20;s23;s27;s28;s30;s31;s32;s32;s32;s33;s34;s36;s37;s5;s6;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26944.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000112878.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000112878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">32 32 32 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 11 14 14 14 15 16 16 17 18 18 18 19 19 20 20 20 21 22 23 23 24 25 27 28 28 29 29 30 30 31 32 32 32 33 33 34 34 35 35 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">5 7 8 21 6 9 10 22 11 12 13 35 26 51 52 53 15 26 29 24 17 20 25 19 22 23 21 28 24 26 38 27 30 25 39 32 27 40 31 41 33 34 31 42 43 44 45 46 36 47 37 48 36 37 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.632 1.4521 1.4512 1.7577 1.6319 1.4521 1.4513 1.7576 1.6351 1.4558 1.4546 1.7458 1.2197 0.9861 0.9861 0.9861 1.3782 1.4051 1.3857 1.2954 1.2516 1.4623 1.3986 1.4153 1.4044 1.4044 1.4043 1.4044 1.4911 1.5008 1.0946 1.3951 1.3952 1.3952 1.0834 1.4896 1.3917 1.0864 1.3951 1.0827 1.3996 1.3999 1.3918 1.0857 1.0864 1.0929 1.0931 1.093 1.3948 1.0812 1.3949 1.0869 1.3949 1.395 1.0865 1.0864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">5 5 5 7 7 8 6 6 6 9 9 10 11 11 11 12 12 13 1 2 3 15 15 26 14 17 16 19 19 22 18 18 21 16 16 16 24 24 26 1 1 19 2 2 18 18 18 25 15 15 20 17 17 23 4 4 14 21 21 25 19 19 31 14 14 33 22 22 31 28 28 30 24 24 24 44 44 45 29 29 36 29 29 37 3 3 36 33 33 35 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 6 11 14 14 14 15 16 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">7 8 21 8 21 21 9 10 22 10 22 22 12 13 35 13 35 35 51 52 53 26 29 29 24 20 25 22 23 23 21 28 28 24 26 38 26 38 38 19 27 27 18 30 30 25 39 39 20 32 32 23 27 27 14 20 20 25 40 40 31 41 41 33 34 34 31 42 42 30 43 43 44 45 46 45 46 46 36 47 47 37 48 48 36 37 37 35 49 49 35 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">107.2839 108.4095 104.8273 121.1345 107.561 106.5062 107.2821 108.4138 104.8342 121.1296 107.5579 106.5065 106.9422 108.0715 105.2322 120.6458 108.0026 106.9636 115.4411 115.4465 115.3808 113.4181 119.4757 127.1026 107.0618 111.9408 109.9781 119.2741 119.276 121.4498 119.2709 119.2769 121.4522 108.6907 108.0577 115.5005 101.5232 111.0232 111.0875 122.8049 116.5092 120.6859 122.8641 116.4571 120.6788 120.6774 123.2585 115.9947 113.5894 123.8941 122.5149 119.9932 119.9598 120.0469 129.0878 126.495 104.4073 120.0429 121.8328 118.1239 120.6805 123.876 115.3737 120.3443 120.3528 119.3029 120.0451 122.413 117.541 120.0446 119.9744 119.9768 109.3661 110.3719 109.5789 109.2223 109.1526 109.1286 120.351 124.0394 115.6096 120.3505 121.9058 117.7437 120.0052 120.003 119.9919 120.0087 118.7982 121.1916 119.9952 118.7029 121.3002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">7 8 21 5 5 7 7 8 8 9 10 22 6 6 9 9 10 10 12 13 35 11 11 12 12 13 13 26 29 15 15 29 29 15 15 26 26 14 14 20 17 17 17 16 16 22 22 23 23 19 19 23 23 19 19 22 22 18 18 28 28 18 18 21 21 16 16 26 26 38 38 16 16 24 24 38 38 1 1 19 19 2 2 18 18 18 18 39 39 15 15 15 20 20 20 17 17 23 23 19 19 41 41 14 14 34 34 14 14 33 33 22 22 42 42 29 29 47 47 29 29 48 48 3 3 37 37 3 3 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">5 5 5 21 21 21 21 21 21 6 6 6 22 22 22 22 22 22 11 11 11 35 35 35 35 35 35 15 15 26 26 26 26 29 29 29 29 24 24 17 20 20 20 25 25 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 28 28 28 28 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 30 30 30 30 25 25 25 25 32 32 32 32 32 32 27 27 27 27 31 31 31 31 33 33 33 33 34 34 34 34 31 31 31 31 36 36 36 36 37 37 37 37 36 36 36 36 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">51 51 51 19 27 19 27 19 27 52 52 52 18 30 18 30 18 30 53 53 53 36 37 36 37 36 37 24 24 4 20 4 20 33 34 33 34 20 32 25 24 26 38 23 27 21 28 21 28 2 30 2 30 25 39 25 39 1 27 1 27 31 41 31 41 15 32 15 32 15 32 4 14 4 14 4 14 25 40 25 40 31 42 31 42 17 27 17 27 44 45 46 44 45 46 21 40 21 40 30 43 30 43 36 47 36 47 37 48 37 48 28 43 28 43 35 49 35 49 35 50 35 50 33 49 33 49 34 50 34 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-52.5018 175.1005 61.6556 70.0251 -110.0021 -176.0123 3.9606 -44.7572 135.2157 -52.5049 175.1018 61.6514 70.0519 -109.9948 -175.9857 3.9676 -44.7385 135.2149 -52.8696 175.8379 61.8259 -90.006 89.995 23.9511 -156.0479 155.211 -24.7879 -0.1468 -179.5004 -178.8175 0.0848 0.477 179.3792 179.2629 -0.7349 0.0066 -179.9912 0.1471 -179.401 179.9437 125.4528 -125.1504 -0.0653 90.0043 -89.9534 180.0 0.0107 -0.0069 -179.9961 179.9439 -0.0075 -0.0491 179.9995 0.0007 176.849 179.9937 -3.1581 179.9793 0.0076 -0.0317 179.9966 -0.0152 176.8033 179.9958 -3.1857 113.6674 -66.7775 -0.0944 179.4608 -118.2414 61.3138 64.7083 -114.2319 178.9423 0.0022 -62.957 118.1028 -179.9754 0.2657 -0.0019 -179.7608 -179.9459 0.4084 0.0085 -179.6372 -179.9527 0.0049 2.9792 -177.0631 124.043 3.8585 -116.3454 -55.4659 -175.6503 64.1458 179.9533 -0.279 -0.0043 179.7633 0.0163 179.266 -177.0606 2.1892 -179.9899 -0.0802 0.008 179.9177 179.9934 0.0926 -0.0044 -179.9052 -0.0128 -179.2625 179.6499 0.4002 -0.0055 179.5633 -179.9225 -0.3537 -0.0015 -179.5257 179.9033 0.3792 -179.9995 0.4422 -0.0005 -179.5588 -179.997 -0.4855 0.004 179.5155</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">290</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 35511 NPrTT= 181122 LenC2= 23422 LenP2D= 68189.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 426 RedAO= T EigKep= 2.16D-04 NBF= 426</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 29 out of a maximum of 290</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00149 0.00189 0.00271 0.00523 0.00857 0.00908 0.00934 0.00984 0.01123 0.01197 0.01648 0.01667 0.01674 0.01755 0.01828 0.01860 0.01984 0.02008 0.02018 0.02045 0.02082 0.02088 0.02105 0.02118 0.02120 0.02128 0.02135 0.02145 0.02149 0.02152 0.02158 0.02165 0.02172 0.02180 0.02182 0.02193 0.02202 0.02278 0.02895 0.06649 0.06698 0.07310 0.07425 0.07498 0.08311 0.10225 0.10389 0.10637 0.10705 0.11418 0.13251 0.13330 0.14697 0.14897 0.15688 0.15867 0.15926 0.15957 0.15995 0.15999 0.16000 0.16002 0.16005 0.16009 0.16016 0.16021 0.16032 0.16081 0.16117 0.16289 0.16719 0.18175 0.18969 0.19664 0.21748 0.22017 0.22208 0.22843 0.22946 0.23237 0.23625 0.23669 0.23843 0.24563 0.24837 0.24885 0.24982 0.25002 0.25029 0.25183 0.25259 0.25481 0.26188 0.26802 0.29144 0.29692 0.29774 0.30654 0.31275 0.31872 0.32607 0.33500 0.33820 0.34440 0.34471 0.34492 0.34502 0.35081 0.35225 0.35236 0.35238 0.35255 0.35331 0.35599 0.35665 0.35739 0.38061 0.39042 0.40443 0.41762 0.42170 0.42265 0.42603 0.43739 0.44333 0.44861 0.44980 0.45216 0.45329 0.45759 0.45837 0.45925 0.46058 0.46403 0.46512 0.46775 0.46923 0.47570 0.47776 0.48897 0.49804 0.50213 0.50222 0.50550 0.52501 0.65601 0.84095 0.87698 0.93769 0.94187 0.94767 0.95129 0.95640</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.24986674D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00193729 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000058 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="280">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000051 0.000011 0.007519 0.001937</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.543909e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 11 14 14 14 15 16 16 17 18 18 18 19 19 20 20 20 21 22 23 23 24 25 27 28 28 29 29 30 30 31 32 32 32 33 33 34 34 35 35 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">5 7 8 21 6 9 10 22 11 12 13 35 26 51 52 53 15 26 29 24 17 20 25 19 22 23 21 28 24 26 38 27 30 25 39 32 27 40 31 41 33 34 31 42 43 44 45 46 36 47 37 48 36 37 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.8572 1.6151 1.6183 1.8906 1.8581 1.6159 1.6181 1.89 1.8601 1.6182 1.6185 1.8641 1.2512 1.0018 1.0017 1.0017 1.4396 1.4128 1.4224 1.3176 1.2985 1.4834 1.4416 1.4623 1.4325 1.4269 1.4313 1.4328 1.5232 1.5592 1.1101 1.3828 1.3862 1.4021 1.0937 1.4944 1.4288 1.095 1.3945 1.0929 1.4226 1.4215 1.4277 1.0949 1.0938 1.1061 1.1012 1.1063 1.4082 1.0914 1.4062 1.0911 1.4034 1.4043 1.0942 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">5 5 5 7 7 8 6 6 6 9 9 10 11 11 11 12 12 13 1 2 3 15 15 26 14 17 16 19 19 22 18 18 21 16 16 16 24 24 26 1 1 19 2 2 18 18 18 25 15 15 20 17 17 23 4 4 14 21 21 25 19 19 31 14 14 33 22 22 31 28 28 30 24 24 24 44 44 45 29 29 36 29 29 37 3 3 36 33 33 35 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 6 11 14 14 14 15 16 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">7 8 21 8 21 21 9 10 22 10 22 22 12 13 35 13 35 35 51 52 53 26 29 29 24 20 25 22 23 23 21 28 28 24 26 38 26 38 38 19 27 27 18 30 30 25 39 39 20 32 32 23 27 27 14 20 20 25 40 40 31 41 41 33 34 34 31 42 42 30 43 43 44 45 46 45 46 46 36 47 47 37 48 48 36 37 37 35 49 49 35 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">109.8913 107.7726 94.6118 119.8027 108.9171 112.8897 109.9039 107.8304 94.847 119.7888 108.7296 112.8503 108.3663 108.4685 95.9492 120.5663 110.5054 110.1252 107.7912 107.6626 107.4478 112.7436 118.2733 128.9807 107.9076 111.4177 114.3129 115.5763 120.3231 124.098 115.6264 120.003 124.3706 111.7664 110.6857 110.8539 101.7556 112.6215 108.7822 121.2667 114.1581 124.5746 121.1446 114.2547 124.5989 120.3711 120.8539 118.7684 112.9165 122.4667 124.6139 124.9178 114.3124 120.7517 128.0103 127.3374 104.6387 118.3466 121.8978 119.7554 120.7824 119.3858 119.8272 120.4197 118.7914 120.7875 118.3464 120.2731 121.3796 120.6902 120.0942 119.2156 111.1047 110.5882 110.1987 108.9204 106.9813 108.9518 119.4278 120.2549 120.3171 119.8129 119.3577 120.8289 118.3959 118.0788 123.5209 118.369 120.8562 120.7687 118.0802 121.2266 120.6857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">7 8 21 5 5 7 7 8 8 9 10 22 6 6 9 9 10 10 12 13 35 11 11 12 12 13 13 26 29 15 15 29 29 15 15 26 26 14 14 20 17 17 17 16 16 22 22 23 23 19 19 23 23 19 19 22 22 18 18 28 28 18 18 21 21 16 16 26 26 38 38 16 16 24 24 38 38 1 1 19 19 2 2 18 18 18 18 39 39 15 15 15 20 20 20 17 17 23 23 19 19 41 41 14 14 34 34 14 14 33 33 22 22 42 42 29 29 47 47 29 29 48 48 3 3 37 37 3 3 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">5 5 5 21 21 21 21 21 21 6 6 6 22 22 22 22 22 22 11 11 11 35 35 35 35 35 35 15 15 26 26 26 26 29 29 29 29 24 24 17 20 20 20 25 25 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 28 28 28 28 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 30 30 30 30 25 25 25 25 32 32 32 32 32 32 27 27 27 27 31 31 31 31 33 33 33 33 34 34 34 34 31 31 31 31 36 36 36 36 37 37 37 37 36 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">51 51 51 19 27 19 27 19 27 52 52 52 18 30 18 30 18 30 53 53 53 36 37 36 37 36 37 24 24 4 20 4 20 33 34 33 34 20 32 25 24 26 38 23 27 21 28 21 28 2 30 2 30 25 39 25 39 1 27 1 27 31 41 31 41 15 32 15 32 15 32 4 14 4 14 4 14 25 40 25 40 31 42 31 42 17 27 17 27 44 45 46 44 45 46 21 40 21 40 30 43 30 43 36 47 36 47 37 48 37 48 28 43 28 43 35 49 35 49 35 50 35 50 33 49 33 49 34 50 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">67.2518 -64.8936 179.2808 70.9179 -109.3664 -176.2224 3.4933 -40.5797 139.1359 69.6519 -62.53 -178.4208 70.0798 -110.3889 -176.9955 2.5358 -41.5867 137.9447 64.5036 -68.0134 178.4381 -89.1303 91.6083 23.0301 -156.2314 158.6971 -20.5643 -0.0927 179.3886 179.996 1.2721 0.5836 -178.1402 178.5012 -1.9336 -2.1142 177.451 -1.2193 178.1946 177.6832 134.7428 -112.5972 8.2081 -12.0355 169.5062 179.8669 -0.0635 0.4237 -179.5067 179.0739 -0.407 -1.5065 179.0127 0.031 -179.0216 -179.3625 1.5849 179.4795 -0.2054 -0.5935 179.7216 0.286 -178.9371 -179.6379 1.1389 120.0469 -59.3522 1.9086 -177.4905 -114.3866 66.2143 60.567 -120.6976 179.4776 -1.787 -61.4606 117.2747 179.8322 -0.3544 -0.463 179.3504 -178.8799 0.7862 0.6328 -179.7011 -179.0962 -0.731 -0.0241 178.3411 122.2532 1.1712 -119.3504 -58.4028 -179.4848 59.9936 179.4678 -0.3497 0.9387 -178.8788 -0.0642 179.9401 179.1556 -0.8402 179.9156 -0.2406 0.3591 -179.797 -179.9561 0.2983 -0.3925 179.8619 -0.3797 179.6162 179.9581 -0.0461 -0.2856 -179.3916 179.8707 0.7647 0.3482 179.3582 -179.91 -0.9 -178.9563 0.1504 0.262 179.3688 178.9279 -0.0877 -0.2927</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.6257"
                                 y3="3.7453"
                                 z3="-0.1701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.0717"
                                 y3="-2.8622"
                                 z3="0.8423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-8.3254"
                                 y3="0.7657"
                                 z3="1.1764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.1891"
                                 y3="0.9467"
                                 z3="-1.9403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.9330"
                                 y3="4.1155"
                                 z3="-1.0742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.4360"
                                 y3="-3.2430"
                                 z3="-0.7022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.4634"
                                 y3="4.2901"
                                 z3="-0.8489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="3.9139" y3="4.0820" z3="1.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.1259"
                                 y3="-3.4050"
                                 z3="1.6806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.6788"
                                 y3="-3.1934"
                                 z3="1.0798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-8.0426"
                                 y3="1.3931"
                                 z3="2.6596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-8.7866"
                                 y3="1.8597"
                                 z3="0.3339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-9.1309"
                                 y3="-0.4344"
                                 z3="1.3402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.0168"
                                 y3="-0.9715"
                                 z3="-0.8185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.5730"
                                 y3="-2.2470"
                                 z3="-0.5434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="0.2144"
                                 y3="-0.5867"
                                 z3="-1.0564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="1.2049"
                                 y3="-0.4313"
                                 z3="-1.8055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.2659"
                                 y3="-0.2591"
                                 z3="0.2810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.4312"
                                 y3="1.1424"
                                 z3="0.3886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.9355"
                                 y3="-1.1316"
                                 z3="-1.7770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.5097"
                                 y3="1.9930"
                                 z3="-0.2434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.1874"
                                 y3="-1.1098"
                                 z3="0.9130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.1839"
                                 y3="-0.7685"
                                 z3="-0.4553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.3982"
                                 y3="-2.3639"
                                 z3="-1.0765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.2779"
                                 y3="0.0915"
                                 z3="-1.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.0995"
                                 y3="-0.2091"
                                 z3="-1.5612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.4405"
                                 y3="1.4696"
                                 z3="-0.9709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.5132"
                                 y3="1.6518"
                                 z3="1.1248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.2571"
                                 y3="-0.5658"
                                 z3="-0.3525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.2566"
                                 y3="-0.5863"
                                 z3="1.6405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.4191"
                                 y3="0.7919"
                                 z3="1.7463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.5779"
                                 y3="-3.6058"
                                 z3="-1.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.7191"
                                 y3="0.7304"
                                 z3="-0.6081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.0612"
                                 y3="-1.4480"
                                 z3="0.3789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.7629"
                                 y3="0.2542"
                                 z3="0.5892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.9675"
                                 y3="1.1390"
                                 z3="-0.1389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.3097"
                                 y3="-1.0395"
                                 z3="0.8481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.7764"
                                 y3="-1.3222"
                                 z3="-2.8431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.0238"
                                 y3="-1.8271"
                                 z3="-0.6209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.7190"
                                 y3="2.1102"
                                 z3="-1.4703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.7389"
                                 y3="2.7069"
                                 z3="1.2142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.9884"
                                 y3="-1.2175"
                                 z3="2.1352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.2588"
                                 y3="1.1983"
                                 z3="2.3030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.3182"
                                 y3="-3.9192"
                                 z3="-2.0293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.1360"
                                 y3="-4.4065"
                                 z3="-0.5227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.3396"
                                 y3="-3.4113"
                                 z3="-0.4538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.1622"
                                 y3="1.4731"
                                 z3="-1.1625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.7438"
                                 y3="-2.4631"
                                 z3="0.6030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.2981"
                                 y3="2.1531"
                                 z3="-0.3457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.9082"
                                 y3="-1.7434"
                                 z3="1.4195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.8777"
                                 y3="3.8577"
                                 z3="-2.0244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.3417"
                                 y3="-2.9897"
                                 z3="-0.9987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.4482"
                                 y3="2.1797"
                                 z3="2.6795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a37 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 N 4 O 10 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">552.4298</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N4O10S3/c1-11-19(20(25)24(23-11)13-5-7-14(8-6-13)35(26,27)28)22-21-12-9-16-15(18(10-12)37(32,33)34)3-2-4-17(16)36(29,30)31/h2-10,19,26,29,32H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,28,30,33,34,36,37,23,27,24,25,29,35,19,18,22,21,20,26,17,16,15,14,4,11,12,13,6,9,10,5,7,8,3,2,1/E:(5,6)(7,8)(27,28)(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.2,22.2,23.2,25.1,27.1,28.1,30.1,31.1,33.1,34.1/rA:53SSSO1OOO1O1O1O1OO1O1NN2N2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s3;s3;;s14;;s16;;s18;s16;s1s19;s2s18;s18;s15s20;s17s23;s4s14s20;s21s25;s19;s14;s22;s28s30;s24;s29;s29;s3;s33s35;s34s35;s20;s23;s27;s28;s30;s31;s32;s32;s32;s33;s34;s36;s37;s5;s6;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1410080 0.0328200 0.0288931</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="141">-18.81081 -18.79890 -18.79210 -18.79012 -18.78829 -18.78719 -18.76418 -18.75974 -14.11402 -14.11101 -14.10324 -14.08072 -10.05201 -9.99176 -9.99019 -9.98930 -9.98502 -9.98442 -9.98381 -9.98089 -9.98060 -9.97041 -9.96523 -9.96035 -9.95524 -9.95397 -9.95380 -9.94423 -9.94326 -9.93602 -9.93350 -9.92836 -7.98128 -7.98044 -7.95183 -6.00059 -5.99970 -5.99940 -5.99854 -5.99627 -5.99554 -5.97106 -5.96994 -5.96694 -1.14701 -1.14572 -1.11641 -1.05474 -1.04025 -1.01457 -1.01303 -1.00627 -1.00551 -1.00421 -0.98453 -0.97428 -0.88207 -0.86653 -0.83777 -0.82035 -0.81043 -0.78399 -0.75543 -0.75320 -0.74706 -0.72148 -0.70548 -0.69511 -0.68700 -0.67302 -0.65115 -0.63518 -0.62920 -0.62703 -0.61518 -0.60587 -0.58240 -0.57034 -0.55812 -0.54438 -0.54319 -0.52797 -0.52616 -0.51617 -0.50417 -0.49253 -0.48955 -0.48026 -0.47594 -0.46395 -0.45884 -0.45587 -0.45529 -0.45272 -0.44763 -0.43684 -0.43089 -0.42930 -0.42517 -0.42186 -0.41980 -0.41180 -0.40778 -0.40603 -0.40155 -0.40063 -0.39792 -0.39275 -0.38429 -0.38323 -0.38297 -0.37460 -0.37000 -0.36283 -0.36141 -0.35818 -0.34464 -0.34372 -0.34007 -0.33020 -0.32773 -0.32029 -0.31740 -0.30652 -0.30400 -0.30152 -0.29942 -0.29572 -0.29428 -0.29267 -0.28720 -0.28578 -0.28369 -0.27366 -0.27140 -0.26344 -0.26080 -0.25897 -0.25408 -0.23918 -0.23128</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="280">-0.15044 -0.14058 -0.11390 -0.09334 -0.09139 -0.08871 -0.06988 -0.06002 -0.05146 -0.03833 -0.02217 -0.00841 -0.00696 0.01045 0.01155 0.03170 0.03491 0.03810 0.04425 0.04516 0.05130 0.05458 0.05676 0.06545 0.06825 0.07199 0.07839 0.08743 0.09097 0.09761 0.10200 0.10494 0.11054 0.11337 0.11617 0.12788 0.12965 0.13452 0.14208 0.14877 0.15027 0.15557 0.16280 0.17197 0.17722 0.18119 0.18166 0.18730 0.19731 0.20010 0.20788 0.20994 0.21607 0.21770 0.22068 0.22323 0.23497 0.24186 0.24587 0.24673 0.25369 0.25739 0.25917 0.26402 0.26983 0.27602 0.28396 0.28693 0.29388 0.30020 0.30317 0.30666 0.30888 0.30974 0.31288 0.31962 0.32361 0.32802 0.33203 0.33791 0.34222 0.34326 0.34686 0.34977 0.35324 0.35780 0.36004 0.36771 0.37164 0.37617 0.37742 0.38114 0.38390 0.38746 0.39140 0.39452 0.40247 0.40569 0.40900 0.41042 0.42167 0.42577 0.42701 0.43154 0.43481 0.44380 0.44730 0.45603 0.46199 0.47040 0.48118 0.49077 0.49604 0.50229 0.50959 0.51104 0.51260 0.51825 0.52473 0.53286 0.53437 0.54094 0.54189 0.54575 0.55543 0.56362 0.57276 0.57571 0.57916 0.58192 0.58762 0.59525 0.59664 0.60372 0.60564 0.60621 0.60992 0.61335 0.61996 0.62177 0.62452 0.63034 0.63352 0.63957 0.64271 0.66195 0.67402 0.67622 0.67884 0.68828 0.69922 0.71323 0.71640 0.72084 0.72603 0.73297 0.73437 0.74307 0.75397 0.75561 0.76908 0.77227 0.78252 0.78810 0.79574 0.80208 0.80749 0.81627 0.82265 0.82839 0.83569 0.84254 0.84628 0.84856 0.86056 0.87129 0.87791 0.88355 0.88927 0.89999 0.90330 0.91938 0.92496 0.93025 0.93630 0.93982 0.95344 0.96221 0.97125 0.97552 0.98085 0.98814 0.99744 1.01118 1.02185 1.02605 1.06328 1.06915 1.08055 1.08248 1.08941 1.11344 1.12138 1.14414 1.14759 1.15949 1.19359 1.22505 1.26520 1.26899 1.27421 1.28935 1.31315 1.35970 1.36933 1.38121 1.39222 1.39854 1.42577 1.43635 1.43930 1.44479 1.45808 1.46781 1.48946 1.49729 1.50209 1.65878 1.67160 1.67987 1.70013 4.99312 5.00029 5.00905 5.02418 5.03096 5.04881 5.14502 5.14795 5.15485 7.31489 7.32227 7.36417 22.23063 22.26549 22.39694 22.44668 22.45682 22.53498 22.54354 22.54583 22.55748 22.57825 22.60775 22.61665 22.62964 22.64206 22.67717 22.70328 22.70659 22.75106 22.76933 22.79125 31.38370 31.45242 31.49453 31.49881 41.38035 41.38299 41.41007 41.47863 41.48191 41.50720 41.51111 41.51435 41.51688 41.53210 191.56904 191.58032 191.62937</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="426">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-30.1912 0.6043 29.5869 8.8224 -10.7836 11.3213</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1431.8064 -108.2654 -74.2264 -158.9567 8.8018 -166.3308 41.2094 11.0362 -71.0932 -20.1077</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-45108.1534 -7734.9616 -2066.6452 742.6748 990.1154 152.8091 121.0144 216.1078 52.5873 -7706.2477 -6432.4384 -1476.6940 422.2212 -418.7491 179.0660</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.855707"
                                 y3="2.902071"
                                 z3="-2.09007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.153182"
                                 y3="-1.349229"
                                 z3="2.919588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-8.380247"
                                 y3="-0.925462"
                                 z3="1.895142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.179394"
                                 y3="1.624184"
                                 z3="-0.389681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.913835"
                                 y3="1.486279"
                                 z3="-2.6601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.096252"
                                 y3="-2.719508"
                                 z3="1.66593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.087741"
                                 y3="3.556648"
                                 z3="-3.351106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.758443"
                                 y3="3.836108"
                                 z3="-1.124837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.87526"
                                 y3="-1.867793"
                                 z3="4.268964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.677814"
                                 y3="-0.689574"
                                 z3="2.999925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-7.723513"
                                 y3="-1.721596"
                                 z3="3.442666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-8.933616"
                                 y3="0.547083"
                                 z3="2.274664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-9.331372"
                                 y3="-1.991269"
                                 z3="1.13418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.063154"
                                 y3="-0.521436"
                                 z3="-0.98427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.666014"
                                 y3="-1.632923"
                                 z3="-1.808556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="0.304874"
                                 y3="-0.013293"
                                 z3="-1.27457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="1.129505"
                                 y3="0.878249"
                                 z3="-1.734167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.991099"
                                 y3="0.358654"
                                 z3="0.727334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.028577"
                                 y3="1.163472"
                                 z3="0.083733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.003604"
                                 y3="0.049158"
                                 z3="-1.970696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.643887"
                                 y3="1.810681"
                                 z3="-1.133562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.378154"
                                 y3="-0.291012"
                                 z3="1.943997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.696366"
                                 y3="0.247382"
                                 z3="0.137929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.504946"
                                 y3="-1.336552"
                                 z3="-2.356367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.405635"
                                 y3="0.907692"
                                 z3="-1.064252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.122373"
                                 y3="0.532433"
                                 z3="-0.998133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.391484"
                                 y3="1.714188"
                                 z3="-1.711756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.329524"
                                 y3="1.261904"
                                 z3="0.676054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.303733"
                                 y3="-0.604398"
                                 z3="-0.293351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.638264"
                                 y3="-0.205911"
                                 z3="2.515341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.62589"
                                 y3="0.592255"
                                 z3="1.86285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.772769"
                                 y3="-2.286452"
                                 z3="-3.247872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.725927"
                                 y3="0.453779"
                                 z3="0.558512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.114398"
                                 y3="-1.757451"
                                 z3="-0.477891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.73459"
                                 y3="-0.801239"
                                 z3="1.028438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.958841"
                                 y3="0.350589"
                                 z3="1.231049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.345379"
                                 y3="-1.86144"
                                 z3="0.193924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.958104"
                                 y3="0.742954"
                                 z3="-2.836139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.909191"
                                 y3="-0.339237"
                                 z3="0.619954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.141095"
                                 y3="2.23742"
                                 z3="-2.640452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.092048"
                                 y3="1.880221"
                                 z3="0.195775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.858887"
                                 y3="-0.73701"
                                 z3="3.447087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.623063"
                                 y3="0.674481"
                                 z3="2.304674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.586289"
                                 y3="-1.837021"
                                 z3="-4.241202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.348173"
                                 y3="-3.216157"
                                 z3="-3.378934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.214732"
                                 y3="-2.533161"
                                 z3="-2.814307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.09811"
                                 y3="1.336623"
                                 z3="0.691321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.768821"
                                 y3="-2.554184"
                                 z3="-1.138453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.310898"
                                 y3="1.154823"
                                 z3="1.884065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.992351"
                                 y3="-2.733704"
                                 z3="0.060757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.650964"
                                 y3="1.862859"
                                 z3="-3.224365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.448759"
                                 y3="-3.408172"
                                 z3="1.997573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.496718"
                                 y3="-1.848005"
                                 z3="4.066761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a37 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 N 4 O 10 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">552.4298</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N4O10S3/c1-11-19(20(25)24(23-11)13-5-7-14(8-6-13)35(26,27)28)22-21-12-9-16-15(18(10-12)37(32,33)34)3-2-4-17(16)36(29,30)31/h2-10,19,26,29,32H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,28,30,33,34,36,37,23,27,24,25,29,35,19,18,22,21,20,26,17,16,15,14,4,11,12,13,6,9,10,5,7,8,3,2,1/E:(5,6)(7,8)(27,28)(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.2,22.2,23.2,25.1,27.1,28.1,30.1,31.1,33.1,34.1/rA:53SSSO1OOO1O1O1O1OO1O1NN2N2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s3;s3;;s14;;s16;;s18;s16;s1s19;s2s18;s18;s15s20;s17s23;s4s14s20;s21s25;s19;s14;s22;s28s30;s24;s29;s29;s3;s33s35;s34s35;s20;s23;s27;s28;s30;s31;s32;s32;s32;s33;s34;s36;s37;s5;s6;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1519963 0.0300206 0.0272297</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 373 373 373 373 373 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 35511 NPrTT= 181122 LenC2= 22915 LenP2D= 66237.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 426 RedAO= T EigKep= 2.55D-04 NBF= 426</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 365 365 365 365 365 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2932.45585770637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2931.45046718755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.005390518821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2930.78077899051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.669688197032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2931.23789090810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.457111917583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.71817880047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.480287892374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.87126521467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153086414201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.96458288693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093317672256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98148552868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016902641754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98532379689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003838268207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98585243816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000528641270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98591260941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060171250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98593384057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021231155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98594268257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008842005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98583435876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108323808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98585039421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016035451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98584297880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007415410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98585322022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010241420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98585362319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000402964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98585364690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98585364760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98585364765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2933.98585364771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2933.98585365</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.929270680322e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.590339863582e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.540099602009e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      570752 IEndB=      570752 NGot=  2818572288 MDV=  2818200079</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818200079 LenY=  2818018162</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.59642641e+00 -9.00582251e-01 -1.93452249e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">16 16 16 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016903541 -0.077679723 -0.023184300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017698272 0.081738269 -0.024627015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078918289 -0.011351234 -0.001664801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005923204 0.046424187 -0.015344924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.077961634 0.017411566 -0.037182525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005844792 -0.019130813 -0.086517927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.136605730 0.066347820 -0.079714427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039961962 0.050742766 0.154877854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.123388899 -0.067224707 0.098707521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.160559539 -0.051338969 0.018919862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013719635 0.021330305 0.084062692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054448861 0.128489472 -0.097351470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.092356903 -0.130342878 0.029329662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008197867 0.024272829 -0.003651410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006843314 -0.025072637 0.010903083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038148255 -0.008782707 0.018663068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021685377 0.001671030 -0.033102982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012540655 -0.014559488 -0.006183072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008064444 0.015920252 0.008783839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001260061 -0.009297922 -0.001632121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021667135 -0.045893165 -0.025711065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030359004 0.040552507 0.010085639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018191974 -0.000760327 -0.020824293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020546563 -0.029812017 -0.000948163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037086573 -0.007602584 0.015948940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003246972 -0.020855224 0.008349332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001921030 0.022900149 -0.001016712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030224378 0.000957315 0.013138907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007170705 0.003886493 0.001722721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220176 -0.018170172 0.001286842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003674879 0.020033367 -0.002839259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008721694 0.003965434 0.002762265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007014277 0.017809520 -0.003715526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006270759 -0.013275664 0.007282566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040168915 -0.009933234 -0.008900907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325333 0.005177588 0.000474632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096824 -0.007148160 0.004030990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007267682 0.002403233 -0.007784378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001484556 -0.007107308 0.004417633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002668578 0.007497814 -0.000883391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006277876 0.007602731 -0.000796636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000554455 -0.009196720 0.001174902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003436840 0.002019811 0.002749682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004953221 -0.004282884 -0.006235141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001533674 -0.004224857 0.002493132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008672906 -0.001452065 0.003001589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008877955 -0.001118022 -0.004131442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005509171 -0.001968441 -0.001879014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004166095 0.004447084 -0.001905488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005624952 -0.001938713 0.002193622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579696 0.001611124 -0.006418098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005907140 -0.001468607 -0.001735313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001127734 0.005776573 0.000520822</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.160559539</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038837723</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24047748588</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24049583034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018344460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24048241199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013418357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24049767316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015261173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24061314720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115474040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24062820880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015061597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24061480086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013407941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24062879311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013992257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24062965658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000863468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24062966460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24062966513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24062966500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24062966504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24062966512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2934.24062967</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.923474432655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.556975934843e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.378793318601e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      570752 IEndB=      570752 NGot=  2818572288 MDV=  2818200079</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818200079 LenY=  2818018162</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="426">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426</array>
                     <array dataType="xsd:string" dictRef="x:label" size="426">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT33414S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 00:33:39 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">S S S O O O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">0.972438 0.968905 0.992312 -0.185122 -0.560503 -0.560257 -0.486268 -0.489068 -0.490264 -0.483185 -0.567412 -0.502062 -0.504044 -0.278953 -0.027250 -0.040899 -0.054270 0.538171 0.526020 -0.438109 -0.262360 -0.254809 -0.455804 0.242099 0.149175 0.186920 -0.435946 -0.376113 0.451169 -0.271457 -0.239478 -0.760887 -0.322145 -0.361259 -0.081135 -0.222420 -0.206405 0.299292 0.324316 0.321665 0.293083 0.304361 0.257408 0.244134 0.257144 0.257446 0.310362 0.294640 0.283389 0.284551 0.388243 0.387934 0.382706</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.10315485e+00 -1.66937970e+00 -1.56811580e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.8874 -4.2431 -3.9858</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.8032</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-270.9081 -250.5488 -235.0120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5354 7.6835 10.0401</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.7518 1.6075 17.1443 -3.5354 7.6835 10.0401</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">956.3608 -158.5685 -180.4012 -107.2941 -32.7571 -27.9507 -70.9348 -34.5458 -8.4199 54.8156</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-42319.0653 -4270.3522 -6039.3517 -3090.2251 1423.8073 -3631.5046 1231.6600 995.2979 1227.7717 -7873.2953 -6403.1018 -1731.4502 93.6219 651.0668 -756.6870</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2934.2406297</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.757E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.774E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.941534,1.1951556,12.7463783,-2.628496,5.7124578,7.4645383</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H16N4O10S3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.1031549 -1.6693797 -1.5681158</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.85570691"
                        y3="2.90207105"
                        z3="-2.09006971">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000040340 0.000033210 -0.000002041</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">CBGUSER</scalar>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H16N4O10S3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.85571"
                        y3="2.90207"
                        z3="-2.09007"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.15318"
                        y3="-1.34923"
                        z3="2.91959"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-8.38025"
                        y3="-0.92546"
                        z3="1.89514"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.17939"
                        y3="1.62418"
                        z3="-0.38968"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.91384"
                        y3="1.48628"
                        z3="-2.6601"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.09625"
                        y3="-2.71951"
                        z3="1.66593"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.08774"
                        y3="3.55665"
                        z3="-3.35111"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.75844"
                        y3="3.83611"
                        z3="-1.12484"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.87526"
                        y3="-1.86779"
                        z3="4.26896"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.67781"
                        y3="-0.68957"
                        z3="2.99993"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-7.72351"
                        y3="-1.7216"
                        z3="3.44267"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-8.93362"
                        y3="0.54708"
                        z3="2.27466"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-9.33137"
                        y3="-1.99127"
                        z3="1.13418"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-3.06315"
                        y3="-0.52144"
                        z3="-0.98427"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-2.66601"
                        y3="-1.63292"
                        z3="-1.80856"/>
                  <atom elementType="N"
                        id="a16"
                        x3="0.30487"
                        y3="-0.01329"
                        z3="-1.27457"/>
                  <atom elementType="N"
                        id="a17"
                        x3="1.1295"
                        y3="0.87825"
                        z3="-1.73417"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.9911"
                        y3="0.35865"
                        z3="0.72733"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.02858"
                        y3="1.16347"
                        z3="0.08373"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.0036"
                        y3="0.04916"
                        z3="-1.9707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.64389"
                        y3="1.81068"
                        z3="-1.13356"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.37815"
                        y3="-0.29101"
                        z3="1.9440"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.69637"
                        y3="0.24738"
                        z3="0.13793"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.50495"
                        y3="-1.33655"
                        z3="-2.35637"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.40564"
                        y3="0.90769"
                        z3="-1.06425"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.12237"
                        y3="0.53243"
                        z3="-0.99813"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.39148"
                        y3="1.71419"
                        z3="-1.71176"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.32952"
                        y3="1.2619"
                        z3="0.67605"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.30373"
                        y3="-0.6044"
                        z3="-0.29335"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.63826"
                        y3="-0.20591"
                        z3="2.51534"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.62589"
                        y3="0.59226"
                        z3="1.86285"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.77277"
                        y3="-2.28645"
                        z3="-3.24787"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.72593"
                        y3="0.45378"
                        z3="0.55851"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.1144"
                        y3="-1.75745"
                        z3="-0.47789"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.73459"
                        y3="-0.80124"
                        z3="1.02844"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.95884"
                        y3="0.35059"
                        z3="1.23105"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-6.34538"
                        y3="-1.86144"
                        z3="0.19392"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.9581"
                        y3="0.74295"
                        z3="-2.83614"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.90919"
                        y3="-0.33924"
                        z3="0.61995"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.14109"
                        y3="2.23742"
                        z3="-2.64045"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.09205"
                        y3="1.88022"
                        z3="0.19578"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.85889"
                        y3="-0.73701"
                        z3="3.44709"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.62306"
                        y3="0.67448"
                        z3="2.30467"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.58629"
                        y3="-1.83702"
                        z3="-4.2412"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.34817"
                        y3="-3.21616"
                        z3="-3.37893"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.21473"
                        y3="-2.53316"
                        z3="-2.81431"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.09811"
                        y3="1.33662"
                        z3="0.69132"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.76882"
                        y3="-2.55418"
                        z3="-1.13845"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.3109"
                        y3="1.15482"
                        z3="1.88407"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.99235"
                        y3="-2.7337"
                        z3="0.06076"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.65096"
                        y3="1.86286"
                        z3="-3.22437"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.44876"
                        y3="-3.40817"
                        z3="1.99757"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.49672"
                        y3="-1.84801"
                        z3="4.06676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
               </bondArray>
               <formula concise="C 20 H 16 N 4 O 10 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">552.4298</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16N4O10S3/c1-11-19(20(25)24(23-11)13-5-7-14(8-6-13)35(26,27)28)22-21-12-9-16-15(18(10-12)37(32,33)34)3-2-4-17(16)36(29,30)31/h2-10,19,26,29,32H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,28,30,33,34,36,37,23,27,24,25,29,35,19,18,22,21,20,26,17,16,15,14,4,11,12,13,6,9,10,5,7,8,3,2,1/E:(5,6)(7,8)(27,28)(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.2,22.2,23.2,25.1,27.1,28.1,30.1,31.1,33.1,34.1/rA:53SSSO1OOO1O1O1O1OO1O1NN2N2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s3;s3;;s14;;s16;;s18;s16;s1s19;s2s18;s18;s15s20;s17s23;s4s14s20;s21s25;s19;s14;s22;s28s30;s24;s29;s29;s3;s33s35;s34s35;s20;s23;s27;s28;s30;s31;s32;s32;s32;s33;s34;s36;s37;s5;s6;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14144.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000112878-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000112878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">32 32 32 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000139 0.000040 0.070781 0.023642</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.904055e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4333.2510100004</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">426</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">988</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">426</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">146</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H16N4O10S3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="6.438347"
                                 y3="-2.16715"
                                 z3="-0.928638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.473264"
                                 y3="3.577419"
                                 z3="0.394957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-8.609394"
                                 y3="0.431304"
                                 z3="-0.840233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.835728"
                                 y3="-1.554083"
                                 z3="-1.429621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="7.284916"
                                 y3="-1.906036"
                                 z3="0.703593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.31523"
                                 y3="3.009894"
                                 z3="2.157201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.946764"
                                 y3="-3.700507"
                                 z3="-1.053609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.378051"
                                 y3="-1.527335"
                                 z3="-2.080431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.934234"
                                 y3="5.12565"
                                 z3="0.354851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.139507"
                                 y3="3.115021"
                                 z3="-0.395986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-8.28413"
                                 y3="2.259142"
                                 z3="-0.725482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-8.930924"
                                 y3="0.066531"
                                 z3="-2.383672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-9.642953"
                                 y3="0.019651"
                                 z3="0.335328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.014569"
                                 y3="-1.36105"
                                 z3="0.646752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-2.73118"
                                 y3="-1.570177"
                                 z3="2.042648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="0.400989"
                                 y3="-1.229066"
                                 z3="0.698149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="1.4178"
                                 y3="-1.859467"
                                 z3="0.19339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.844276"
                                 y3="1.064811"
                                 z3="-0.086784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.074494"
                                 y3="0.343514"
                                 z3="-0.410219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.788252"
                                 y3="-2.110323"
                                 z3="0.796628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.951306"
                                 y3="-1.079383"
                                 z3="-0.504351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.969409"
                                 y3="2.488576"
                                 z3="0.010086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.625468"
                                 y3="0.352833"
                                 z3="0.122278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.48154"
                                 y3="-1.97477"
                                 z3="2.146167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.594751"
                                 y3="-1.045189"
                                 z3="0.020475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.905682"
                                 y3="-1.639007"
                                 z3="-0.183315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.775241"
                                 y3="-1.779869"
                                 z3="-0.30859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.29676"
                                 y3="1.064486"
                                 z3="-0.608365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.320093"
                                 y3="-0.930435"
                                 z3="0.281422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.151753"
                                 y3="3.188995"
                                 z3="-0.171651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.33306"
                                 y3="2.453598"
                                 z3="-0.490906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.834276"
                                 y3="-2.250696"
                                 z3="3.464533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.640584"
                                 y3="-0.679203"
                                 z3="-1.081599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.297035"
                                 y3="-0.765871"
                                 z3="1.300866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.880692"
                                 y3="-0.101209"
                                 z3="-0.389886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.940141"
                                 y3="-0.255338"
                                 z3="-1.420009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-6.594763"
                                 y3="-0.341979"
                                 z3="0.963701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.522395"
                                 y3="-3.161137"
                                 z3="0.556784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.697046"
                                 y3="0.884599"
                                 z3="0.348932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.728635"
                                 y3="-2.869853"
                                 z3="-0.401887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.206534"
                                 y3="0.516855"
                                 z3="-0.866894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.167517"
                                 y3="4.279634"
                                 z3="-0.076001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.272509"
                                 y3="2.992538"
                                 z3="-0.643559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.459683"
                                 y3="-3.29024"
                                 z3="3.514506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.547513"
                                 y3="-2.08821"
                                 z3="4.287642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.038065"
                                 y3="-1.585629"
                                 z3="3.608441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.884657"
                                 y3="-0.811518"
                                 z3="-1.857661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.02649"
                                 y3="-0.967231"
                                 z3="2.33856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.214831"
                                 y3="-0.064964"
                                 z3="-2.461868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.367489"
                                 y3="-0.217749"
                                 z3="1.7283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.136302"
                                 y3="-2.43389"
                                 z3="0.694733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.522167"
                                 y3="3.474076"
                                 z3="2.556046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-9.132983"
                                 y3="2.731199"
                                 z3="-0.970289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a52" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a49" order="S"/>
                           <bond atomRefs2="a37 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 N 4 O 10 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">552.4298</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N4O10S3/c1-11-19(20(25)24(23-11)13-5-7-14(8-6-13)35(26,27)28)22-21-12-9-16-15(18(10-12)37(32,33)34)3-2-4-17(16)36(29,30)31/h2-10,19,26,29,32H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,28,30,33,34,36,37,23,27,24,25,29,35,19,18,22,21,20,26,17,16,15,14,4,11,12,13,6,9,10,5,7,8,3,2,1/E:(5,6)(7,8)(27,28)(30,31)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.2,22.2,23.2,25.1,27.1,28.1,30.1,31.1,33.1,34.1/rA:53SSSO1OOO1O1O1O1OO1O1NN2N2N2C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3;s3;s3;;s14;;s16;;s18;s16;s1s19;s2s18;s18;s15s20;s17s23;s4s14s20;s21s25;s19;s14;s22;s28s30;s24;s29;s29;s3;s33s35;s34s35;s20;s23;s27;s28;s30;s31;s32;s32;s32;s33;s34;s36;s37;s5;s6;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1519963 0.0300206 0.0272297</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 35511 NPrTT= 181122 LenC2= 22915 LenP2D= 66237.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 426 RedAO= T EigKep= 2.55D-04 NBF= 426</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 426 1.00D-06 EigRej= -1.00D+00 NBFU= 426</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 365 365 366 367 367 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2932.55725639629</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2932.76633287436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209076478073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2919.26194237420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.504390500159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2932.94476101213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-13.682818637934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2932.73785711451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.206903897626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.12156000600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.383702891492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.16670726074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045147254736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.21858252694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051875266203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.23188957475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013307047813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.23820261335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006313038597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.23941368599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001211072644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.23991656533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000502879337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24026450907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347943745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24037114909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106640019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24039819103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027041933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24040307789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004886864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24062752051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224442614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24064090996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013389456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24061107578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029834187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24064563671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034560938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24064775255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002115839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24064780936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24064781307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24064781347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24064781360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24064781353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2934.24064781369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2934.24064781</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.923474281373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.556975920597e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.378793266783e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      568888 IEndB=      568888 NGot=   402653184 MDV=   402282839</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402282839 LenY=   402100922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652224 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 510000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">160 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 1.68D+03 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 160 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">160 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 7.85D+02 4.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">160 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 2.58D+00 2.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 3.49D-03 1.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">152 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 1.48D-06 7.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.82D-10 8.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 4.13D-14 1.70D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 834 with 162 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 424.24 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">642.385 -13.781 356.617 -15.532 -7.591 273.715</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1111.788 68.318 808.607 -67.159 -14.968 694.427</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16890.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 01:45:04 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="146">-88.34857 -88.34628 -88.32227 -18.82927 -18.82745 -18.81204 -18.81102 -18.80993 -18.80900 -18.80342 -18.79562 -18.78581 -18.78570 -14.11396 -14.09358 -14.09304 -14.08268 -10.05328 -10.00620 -10.00422 -9.99784 -9.99566 -9.99521 -9.99472 -9.99465 -9.98971 -9.97512 -9.97450 -9.97358 -9.96790 -9.96626 -9.96434 -9.95045 -9.94987 -9.94172 -9.94034 -9.93632 -7.93892 -7.93666 -7.91278 -5.95849 -5.95764 -5.95623 -5.95605 -5.95538 -5.95380 -5.93236 -5.93145 -5.92993 -1.03129 -1.02907 -1.02218 -1.00484 -0.99524 -0.97802 -0.94532 -0.94340 -0.92773 -0.92550 -0.91887 -0.90167 -0.87011 -0.85286 -0.82691 -0.81174 -0.79246 -0.77087 -0.74609 -0.74130 -0.73424 -0.71928 -0.69910 -0.68390 -0.67925 -0.66816 -0.64562 -0.62859 -0.61445 -0.59420 -0.58549 -0.57422 -0.56046 -0.53884 -0.53167 -0.52224 -0.51618 -0.51057 -0.50596 -0.50058 -0.49475 -0.48343 -0.48044 -0.47473 -0.47075 -0.45888 -0.45339 -0.44715 -0.44502 -0.43704 -0.43626 -0.42971 -0.42642 -0.42588 -0.42417 -0.41523 -0.41308 -0.40938 -0.40742 -0.40335 -0.39614 -0.39510 -0.39205 -0.38950 -0.38087 -0.37806 -0.37500 -0.36904 -0.36568 -0.35743 -0.35164 -0.34816 -0.34628 -0.32250 -0.31252 -0.31022 -0.30176 -0.29942 -0.29732 -0.29521 -0.29427 -0.28738 -0.28714 -0.28613 -0.28263 -0.28037 -0.27594 -0.27278 -0.27074 -0.26562 -0.26502 -0.26405 -0.25873 -0.24891 -0.24753 -0.23225 -0.23074</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="280">-0.16597 -0.14806 -0.14408 -0.12966 -0.12292 -0.11313 -0.10136 -0.09715 -0.09336 -0.07993 -0.07252 -0.05556 -0.04871 -0.03767 -0.02658 -0.02323 -0.01619 -0.00640 -0.00237 0.00401 0.01109 0.02678 0.02854 0.03111 0.04853 0.06343 0.06981 0.07469 0.07743 0.08241 0.08518 0.09241 0.09687 0.10797 0.11178 0.11525 0.12116 0.12973 0.13348 0.13522 0.13668 0.14095 0.15093 0.16316 0.16737 0.17075 0.17210 0.17653 0.18625 0.19027 0.19640 0.19866 0.20330 0.21145 0.21624 0.22001 0.22749 0.22943 0.23670 0.23772 0.24501 0.24892 0.24952 0.25301 0.26799 0.27309 0.27731 0.28210 0.28859 0.29108 0.29588 0.30180 0.30272 0.30807 0.30965 0.31564 0.31728 0.32107 0.32359 0.32985 0.33184 0.33561 0.33958 0.34248 0.34508 0.35323 0.35806 0.35911 0.36160 0.36847 0.36922 0.37563 0.37998 0.38162 0.38606 0.38846 0.39123 0.39911 0.40334 0.40949 0.41230 0.41653 0.41930 0.42699 0.43156 0.43233 0.43799 0.44824 0.46128 0.46610 0.46893 0.47199 0.47917 0.48466 0.49266 0.50190 0.50498 0.51008 0.51018 0.51508 0.51757 0.52954 0.53176 0.54831 0.55482 0.55785 0.56280 0.56937 0.57619 0.58009 0.58235 0.58343 0.58461 0.58997 0.59397 0.59726 0.60486 0.60655 0.61343 0.61587 0.61852 0.62391 0.62545 0.63523 0.63814 0.66295 0.67301 0.67690 0.68230 0.70012 0.70523 0.70997 0.72116 0.73198 0.73259 0.73534 0.74176 0.74363 0.74899 0.76218 0.76544 0.76942 0.77363 0.77614 0.78238 0.79169 0.79474 0.79663 0.80280 0.80852 0.81515 0.81737 0.82669 0.84018 0.84983 0.85772 0.86549 0.86676 0.87435 0.87920 0.89622 0.90793 0.91901 0.92135 0.92351 0.93773 0.95307 0.95955 0.96858 0.97602 0.98024 0.99156 0.99632 1.01102 1.02371 1.02479 1.05733 1.06632 1.06872 1.07256 1.08395 1.09355 1.11092 1.12188 1.14999 1.16163 1.19051 1.21955 1.22521 1.25305 1.26084 1.26795 1.27830 1.29333 1.29709 1.32080 1.35191 1.36892 1.38301 1.38914 1.41052 1.41139 1.41390 1.42322 1.43244 1.44969 1.47720 1.58140 1.58536 1.59060 1.68140 4.98499 4.99412 5.00634 5.02928 5.03319 5.04608 5.07563 5.08019 5.08677 7.30191 7.30844 7.33819 22.20927 22.25430 22.38500 22.43280 22.44029 22.51869 22.52099 22.53752 22.54021 22.56922 22.59249 22.59796 22.61113 22.62862 22.64538 22.68625 22.68764 22.72082 22.74454 22.74609 31.37143 31.45815 31.47337 31.52052 41.32839 41.32928 41.35237 41.38384 41.38638 41.40864 41.42652 41.43109 41.44727 41.50950 191.53610 191.54182 191.57758</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">S S S O O O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">0.972450 0.968851 0.992231 -0.185101 -0.560533 -0.560255 -0.486297 -0.489082 -0.490259 -0.483162 -0.567386 -0.502031 -0.504045 -0.278847 -0.027230 -0.040935 -0.054236 0.538029 0.526218 -0.437944 -0.262117 -0.254418 -0.455748 0.242098 0.149063 0.186767 -0.436075 -0.376305 0.451031 -0.271648 -0.239536 -0.760988 -0.322060 -0.361155 -0.081358 -0.222279 -0.206280 0.299299 0.324327 0.321644 0.293072 0.304378 0.257413 0.244159 0.257148 0.257452 0.310282 0.294591 0.283402 0.284527 0.388246 0.387927 0.382705</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S S S O O O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.972450 0.968851 0.992231 -0.185101 -0.172287 -0.172328 -0.486297 -0.489082 -0.490259 -0.483162 -0.184682 -0.502031 -0.504045 -0.278847 -0.027230 -0.040935 -0.054236 0.538029 0.526218 -0.138646 -0.262117 -0.254418 -0.131421 0.242098 0.149063 0.186767 -0.114431 -0.083233 0.451031 0.032730 0.017877 -0.002229 -0.011777 -0.066564 -0.081358 0.061124 0.078247</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00001</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.91328803e+00 -1.62295314e-01 2.52234384e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.42384796e+02 -1.37814917e+01 3.56617363e+02 -1.55320089e+01 -7.59113674e+00 2.73714701e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.5632 -0.0368 0.0010 0.0021 0.7072 4.6650 7.2770 10.0122 17.6718</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="153">7.1607 9.9753 17.6244 27.2037 32.5305 34.4203 37.5222 44.5156 56.2452 64.7253 68.8506 88.0204 96.3159 106.2867 113.4577 120.1847 141.2480 154.5586 158.8193 164.4262 174.8149 175.7969 178.5801 180.7927 189.5367 191.3273 213.6474 217.5914 228.8504 248.7309 250.1814 262.1883 268.0186 272.2868 277.6180 294.3620 307.6123 311.9173 319.2437 324.3840 327.2807 334.2071 347.1090 366.3754 375.7791 391.2558 399.4911 408.7978 417.6138 419.3727 429.9566 464.6859 474.9708 510.9896 513.5489 519.9691 526.7904 539.3221 544.3221 555.1039 560.7839 570.0676 590.9089 601.7891 617.9449 644.5622 664.0337 679.6352 695.1609 714.8111 735.8861 742.1759 769.3580 790.8372 809.2833 833.6151 833.9150 836.9570 850.8353 851.4807 862.7898 880.6695 913.7616 929.1594 943.4247 946.0829 951.5131 962.9041 966.0796 966.2702 982.0155 986.5584 989.6025 990.9888 999.5964 1001.4388 1014.2640 1043.4402 1046.2812 1047.1319 1047.4700 1050.7761 1061.5180 1076.1572 1107.3234 1120.2750 1127.6962 1171.4907 1185.2307 1190.1290 1193.4543 1209.2039 1251.4297 1268.5635 1293.2413 1300.3307 1329.5754 1357.6377 1375.2864 1389.6317 1394.4027 1402.5937 1415.3274 1419.0084 1422.2116 1435.6301 1452.9984 1454.8805 1479.2720 1496.7492 1555.1026 1582.1179 1594.2698 1595.4071 1596.7134 1626.4300 1652.9075 2979.2045 2983.9667 3059.8174 3116.7556 3153.3504 3160.0426 3164.5457 3164.8560 3165.6459 3169.9887 3182.6494 3194.8394 3199.1577 3477.9725 3478.8765 3479.6638</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">9.4774 9.8769 8.5783 9.5146 6.3575 8.7621 9.6522 9.2711 4.4430 7.3007 8.0648 8.3448 8.5558 6.2667 6.2738 6.9820 7.8102 6.2302 7.7767 1.2552 4.1773 1.5874 2.6600 3.4004 4.0355 3.6561 4.6076 3.7158 2.7748 4.8562 3.8463 5.9364 4.9373 3.3454 3.6330 5.8318 5.9356 6.8760 9.2371 9.0825 9.6895 9.0147 7.8085 6.0884 7.6473 5.7774 8.9858 6.1669 3.3766 8.6545 9.1099 8.4873 5.6043 6.0963 8.3311 4.3079 4.1069 7.5567 7.2880 8.9567 7.2474 4.7688 5.3933 5.7990 7.1274 5.9412 4.7837 6.1310 7.3153 8.2978 3.8385 6.6823 1.5706 6.6754 7.0027 12.6821 12.9845 9.3788 1.2495 2.4551 1.5287 4.9413 4.4745 4.0897 1.5117 1.4612 2.0810 5.3727 9.8269 16.5497 2.8584 1.4668 3.4544 3.3067 1.3521 1.3986 4.0076 3.7680 1.6416 1.5780 1.2187 1.1770 2.0918 2.1587 2.1532 3.7770 1.3456 1.6750 1.2502 1.2837 1.8461 1.7306 1.5999 1.9583 3.3805 1.2707 2.0413 3.3907 3.7961 8.7835 10.1629 1.4447 3.3084 3.8398 3.6897 2.8947 1.1056 1.0502 2.6164 4.1550 8.1940 6.8925 6.3949 6.0644 7.1104 7.4027 12.3198 1.0771 1.0420 1.0968 1.0988 1.0897 1.0926 1.0912 1.0915 1.0914 1.0924 1.0993 1.0953 1.0949 1.0662 1.0662 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0003 0.0006 0.0016 0.0041 0.0040 0.0061 0.0080 0.0108 0.0083 0.0180 0.0225 0.0381 0.0468 0.0417 0.0476 0.0594 0.0918 0.0877 0.1156 0.0200 0.0752 0.0289 0.0500 0.0655 0.0854 0.0789 0.1239 0.1037 0.0856 0.1770 0.1418 0.2404 0.2090 0.1461 0.1650 0.2977 0.3309 0.3942 0.5547 0.5631 0.6115 0.5932 0.5543 0.4815 0.6362 0.5211 0.8449 0.6072 0.3470 0.8968 0.9922 1.0798 0.7449 0.9379 1.2945 0.6862 0.6715 1.2950 1.2722 1.6261 1.3428 0.9131 1.1095 1.2374 1.6035 1.4543 1.2428 1.6685 2.0828 2.4980 1.2247 2.1686 0.5477 2.4598 2.7022 5.1924 5.3201 3.8708 0.5329 1.0488 0.6705 2.2579 2.2012 2.0803 0.7927 0.7706 1.1101 2.9350 5.4037 9.1041 1.6241 0.8411 1.9932 1.9133 0.7960 0.8264 2.4291 2.4171 1.0588 1.0194 0.7878 0.7657 1.3888 1.4730 1.5555 2.7929 1.0082 1.3543 1.0347 1.0713 1.5492 1.4909 1.4763 1.8568 3.3311 1.2659 2.1261 3.6822 4.2303 9.9935 11.6425 1.6746 3.9046 4.5554 4.3971 3.5151 1.3753 1.3097 3.3732 5.4842 11.6752 10.1649 9.5766 9.0946 10.6806 11.5375 19.8314 5.6328 5.4662 6.0500 6.2889 6.3842 6.4281 6.4384 6.4414 6.4439 6.4674 6.5604 6.5867 6.6023 7.5987 7.6027 7.6054</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="153">0.2132 0.0040 0.4657 1.6931 1.4203 0.2402 0.7264 1.3449 0.6546 0.3321 0.9201 0.5910 1.5388 0.7130 2.0087 2.4589 1.9933 10.0492 1.6435 4.4781 2.9269 49.1175 23.7837 18.8677 5.0428 1.4976 15.2327 9.6703 53.0142 0.7046 19.0139 13.0656 11.2911 49.6171 39.1560 27.9576 55.5270 17.5569 19.0276 16.6525 8.3224 7.0961 9.7006 16.1212 85.9990 0.2885 27.6410 13.1589 1.8209 28.1679 93.9757 40.1307 33.9393 38.9449 35.9511 15.7524 24.4775 95.5116 73.8773 45.8896 173.3216 16.4315 8.4363 10.0907 0.5886 16.8286 8.1449 32.3185 13.0450 26.3582 2.1601 6.8085 25.3037 20.7358 19.1798 90.2938 104.5331 27.2302 0.4109 50.2040 72.2160 16.3715 24.2867 13.1528 21.3429 11.7542 62.1811 58.1130 55.1102 85.6998 38.5367 3.0856 3.2046 30.0446 0.5453 2.3830 12.8140 24.0708 14.0772 106.5530 57.3238 79.4192 100.4833 0.8102 33.0363 102.7426 20.1811 15.2274 33.4804 3.7098 5.4725 1.4696 13.8875 26.7162 332.1039 2.1743 8.8692 109.1922 1.0782 2.0149 9.3842 30.3234 19.7535 7.2800 3.3915 9.8873 19.7827 17.2858 222.1189 42.7836 1.4655 3.1494 1.6777 156.2942 65.5203 2.2423 150.9457 17.8400 7.3183 7.1484 7.9095 7.3903 15.1867 0.5363 5.6533 6.6140 8.6296 1.9734 4.5534 0.1240 45.3209 60.0707 43.0419</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="53">16 16 16 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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