<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189192</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-1.72603"
                        y3="-3.03855"
                        z3="1.50075"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1447"
                        y3="-1.46295"
                        z3="0.2422"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.24341"
                        y3="0.14616"
                        z3="1.79649"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.25479"
                        y3="-2.50109"
                        z3="-1.12434"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.69886"
                        y3="1.47724"
                        z3="-0.0905"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.17871"
                        y3="-1.46128"
                        z3="0.76133"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.56634"
                        y3="-0.48985"
                        z3="-0.24897"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.21626"
                        y3="-0.42932"
                        z3="-0.28771"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.60449"
                        y3="-1.66258"
                        z3="0.39021"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.39422"
                        y3="0.75266"
                        z3="0.67377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.07148"
                        y3="-0.40566"
                        z3="1.13203"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.61523"
                        y3="-1.52997"
                        z3="2.01303"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.08575"
                        y3="1.93023"
                        z3="-0.0085"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.53333"
                        y3="-0.49334"
                        z3="1.13314"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.19315"
                        y3="-1.83427"
                        z3="-0.12275"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.3848"
                        y3="0.52266"
                        z3="-0.77901"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.80305"
                        y3="0.30934"
                        z3="-2.20171"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.19764"
                        y3="-0.7109"
                        z3="-0.72079"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.59451"
                        y3="-0.12238"
                        z3="-1.15278"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.15469"
                        y3="-1.91823"
                        z3="1.3248"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.68599"
                        y3="-2.5476"
                        z3="-0.28565"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.40846"
                        y3="1.0782"
                        z3="1.06284"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.98095"
                        y3="0.43702"
                        z3="1.55885"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.36201"
                        y3="0.60358"
                        z3="1.56903"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.70829"
                        y3="-1.64288"
                        z3="1.87696"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.44294"
                        y3="-1.31694"
                        z3="3.08517"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.98556"
                        y3="-0.77534"
                        z3="1.5065"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5144"
                        y3="2.29065"
                        z3="-0.87209"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.19887"
                        y3="2.77502"
                        z3="0.6813"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.08687"
                        y3="1.66364"
                        z3="-0.36577"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.28534"
                        y3="-1.31573"
                        z3="-0.78299"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.39902"
                        y3="-0.60462"
                        z3="-2.33254"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.42652"
                        y3="1.15381"
                        z3="-2.54158"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.94505"
                        y3="0.24715"
                        z3="-2.88675"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.35893"
                        y3="-3.92909"
                        z3="2.29523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 18 N 2 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.18299999999988</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/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,11-12,17H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,8,9,12,16,11,14,15,6,7,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,15.1/rA:35SOO1O1O1NNCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s7;s1s11;s10;s2s3s11;s2s4s6;s5s7;s16;s8;s8;s9;s9;s10;s10;s11;s12;s12;s6;s13;s13;s13;s7;s17;s17;s17;s1;/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-29775.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=000189192.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000189192</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 16 16 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 35 14 15 14 15 16 9 15 27 11 16 31 9 10 18 19 20 21 13 22 23 12 14 24 25 26 28 29 30 17 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8245 1.3509 1.3729 1.4356 1.2051 1.2048 1.2182 1.487 1.3755 1.0311 1.4694 1.4057 1.0229 1.5345 1.534 1.109 1.1087 1.1142 1.1165 1.5266 1.1086 1.1078 1.5284 1.5406 1.1375 1.1073 1.1066 1.0964 1.0965 1.0959 1.4982 1.0989 1.1033 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">12 14 9 9 15 11 11 16 9 9 9 10 10 18 6 6 6 8 8 20 8 8 8 13 13 22 7 7 7 12 12 14 1 1 1 11 11 25 10 10 10 28 28 29 2 2 3 2 2 4 5 5 7 16 16 16 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">35 15 15 27 27 16 31 31 10 18 19 18 19 19 8 20 21 20 21 21 13 22 23 22 23 23 12 14 24 14 24 24 11 25 26 25 26 26 28 29 30 29 30 30 3 11 11 4 6 6 7 17 17 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">98.7207 127.6933 119.3333 116.7479 120.7093 120.6108 116.3863 123.0024 112.8675 108.7384 110.0987 109.7385 109.9258 105.1796 112.5643 107.1686 109.1698 110.9824 109.9083 106.8466 111.5183 110.0636 110.0395 109.4585 109.6904 105.9147 112.3209 109.4905 109.019 108.2347 109.8983 107.7709 105.8433 111.2407 110.813 110.8171 111.1916 107.0006 111.6873 111.0939 111.8313 107.2174 107.4114 107.3537 123.3342 108.804 127.856 113.7137 115.7337 130.37 120.0946 125.1927 114.7126 112.512 109.9562 112.4449 107.0635 107.5736 106.9945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">35 35 35 15 15 14 14 15 15 15 27 27 27 9 9 27 27 16 16 16 31 31 31 11 11 31 31 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 22 22 22 23 23 23 7 7 7 14 14 14 24 24 24 7 7 12 12 24 24 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">12 12 12 14 14 15 15 9 9 9 9 9 9 15 15 15 15 11 11 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">11 25 26 3 11 4 6 8 20 21 8 20 21 2 4 2 4 12 14 24 12 14 24 5 17 5 17 6 20 21 6 20 21 6 20 21 13 22 23 13 22 23 13 22 23 28 29 30 28 29 30 28 29 30 1 25 26 1 25 26 1 25 26 2 3 2 3 2 3 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-176.6501 -56.2092 62.6947 -4.0571 176.7542 -164.7319 19.6625 92.2535 -145.4549 -30.08 -67.6637 54.6278 170.0027 -172.9135 12.3697 -13.8079 171.4753 115.8134 -123.9132 -6.2381 -63.9389 56.3344 174.0096 -0.5202 179.4736 179.2153 -0.791 69.4542 -50.6594 -168.6296 -168.5322 71.3542 -46.616 -53.7883 -173.9019 68.1279 176.3562 -61.9608 54.3955 54.907 176.5901 -67.0537 -60.3054 61.3776 177.7339 59.6805 179.3392 -60.732 -62.3524 57.3064 177.2351 -178.1575 -58.4987 61.43 73.6306 -47.0859 -165.9607 -47.3671 -168.0837 73.0415 -164.8189 74.4645 -44.4102 -42.0574 138.8012 80.6798 -98.4617 -160.5111 20.3475 -118.3546 0.8822 119.9885 61.652 -179.1112 -60.0049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10153 NPrTT= 50496 LenC2= 8814 LenP2D= 27583.</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= 214 RedAO= T EigKep= 3.17D-03 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 45 out of a maximum of 178</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="99">0.00035 0.00135 0.00307 0.00321 0.00338 0.00369 0.00412 0.00459 0.00523 0.00774 0.01057 0.01340 0.01930 0.02027 0.03389 0.03539 0.03691 0.03934 0.04234 0.04513 0.04739 0.04768 0.04832 0.05261 0.05282 0.05485 0.05510 0.05555 0.05843 0.06392 0.06607 0.07006 0.07505 0.08310 0.08521 0.09513 0.11149 0.12172 0.12294 0.12895 0.13218 0.14941 0.15376 0.15785 0.15983 0.16007 0.16015 0.16134 0.16487 0.16786 0.18148 0.18787 0.19618 0.20975 0.21654 0.22011 0.22242 0.22305 0.22677 0.23507 0.24301 0.24948 0.25444 0.25558 0.26128 0.26660 0.28943 0.29108 0.29287 0.29705 0.30315 0.31926 0.32016 0.32188 0.32688 0.32735 0.32753 0.32826 0.32836 0.32995 0.33104 0.33348 0.33718 0.33753 0.33985 0.34080 0.34096 0.34141 0.35401 0.36588 0.42542 0.43426 0.44001 0.47125 0.50238 0.77176 0.84907 0.97649 1.00186</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.89716721D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00060563 0.00000048</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">3.57655 2.62066 2.62926 2.85467 2.37747 2.34052 2.40415 2.79928 2.56546 1.94925 2.76124 2.61723 1.92971 2.92164 2.92007 2.09553 2.09290 2.08964 2.08616 2.91739 2.09486 2.09691 2.93788 2.88444 2.10142 2.07900 2.07964 2.09007 2.08813 2.09052 2.87610 2.08596 2.08506 2.08450 1.67937 2.20640 2.10518 2.11731 2.05937 2.09162 2.06316 2.12719 1.98822 1.87995 1.90150 1.90931 1.92078 1.85931 1.97526 1.87122 1.88221 1.92431 1.92012 1.88793 1.96293 1.91196 1.90759 1.90740 1.91176 1.85932 1.97569 1.96556 1.87676 1.91907 1.83988 1.87947 1.98538 1.84987 1.90033 1.88678 1.92666 1.91250 1.93658 1.94342 1.93864 1.88169 1.87887 1.88197 2.17975 1.95930 2.14397 2.01693 1.99238 2.27384 2.11294 2.14534 2.02490 1.90551 1.90239 1.97902 1.87069 1.90025 1.90294 1.49077 -2.72177 -0.66575 -0.02184 3.13860 -3.12806 0.02228 1.54602 -2.61147 -0.58208 -1.53914 0.58656 2.61595 -3.11342 0.03851 -0.02643 3.12550 1.36444 -2.72824 -0.66050 -1.82902 0.36148 2.42922 -0.01812 3.12589 -3.10588 0.03812 1.11239 -0.98325 -3.06406 -3.04963 1.13791 -0.94290 -1.03938 -3.13502 1.06736 3.13373 -1.02466 1.00645 1.02892 -3.12946 -1.09835 -1.00822 1.11659 -3.13549 1.04944 -3.13768 -1.03988 -1.07795 1.01811 3.11591 -3.10883 -1.01277 1.08503 1.11927 -0.93011 -3.02178 -1.09597 3.13783 1.04617 -3.11723 1.11657 -0.97509 0.02132 -3.10187 2.24222 -0.88097 -2.04483 1.11517 -1.07135 0.96683 3.08993 2.06778 -2.17723 -0.05412</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">-0.00003 0.00000 0.00007 -0.00003 -0.00006 0.00003 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="168">-0.00019 0.00000 0.00010 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00003 -0.00002 0.00002 0.00005 0.00009 0.00006 0.00009 -0.00006 -0.00008 -0.00009 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00004 -0.00001 0.00003 -0.00003 0.00002 -0.00007 0.00005 -0.00006 -0.00001 0.00008 -0.00010 0.00005 0.00003 -0.00017 -0.00016 -0.00019 0.00045 0.00042 -0.00039 -0.00040 0.00008 0.00004 0.00004 -0.00018 -0.00023 -0.00023 -0.00006 -0.00007 0.00020 0.00019 -0.00054 -0.00062 -0.00058 -0.00024 -0.00033 -0.00028 0.00012 0.00036 -0.00019 0.00005 0.00013 0.00018 0.00017 0.00010 0.00015 0.00015 0.00010 0.00015 0.00015 -0.00001 0.00002 0.00001 0.00003 0.00006 0.00005 0.00001 0.00003 0.00003 -0.00018 -0.00019 -0.00019 -0.00020 -0.00021 -0.00021 -0.00020 -0.00021 -0.00021 -0.00001 -0.00009 0.00011 0.00009 0.00001 0.00020 0.00004 -0.00004 0.00015 0.00017 0.00015 0.00010 0.00008 0.00013 0.00011 -0.00104 -0.00120 -0.00111 -0.00129 -0.00145 -0.00136</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">-0.00009 0.00001 0.00011 -0.00015 -0.00006 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00005 -0.00004 0.00003 -0.00008 -0.00002 0.00007 -0.00001 0.00003 -0.00006 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00007 0.00001 0.00006 -0.00007 0.00005 -0.00001 -0.00004 0.00001 -0.00002 -0.00005 0.00007 0.00005 -0.00004 -0.00022 -0.00025 -0.00030 0.00014 0.00012 -0.00023 -0.00031 0.00015 0.00013 0.00016 0.00010 0.00008 0.00011 0.00013 0.00004 0.00018 0.00008 0.00004 0.00016 0.00015 0.00017 0.00029 0.00027 -0.00003 -0.00015 -0.00016 -0.00028 -0.00003 -0.00005 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00025 0.00023 0.00023 0.00020 0.00018 0.00018 0.00018 0.00017 0.00016 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 -0.00011 -0.00011 -0.00001 -0.00024 -0.00023 -0.00014 -0.00019 -0.00019 -0.00009 -0.00032 -0.00034 -0.00020 -0.00022 -0.00029 -0.00030 -0.00006 0.00002 -0.00009 0.00007 0.00014 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">-0.00028 0.00000 0.00022 -0.00014 -0.00010 0.00005 0.00007 0.00002 0.00002 -0.00003 0.00004 -0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00007 0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00006 0.00003 0.00016 0.00005 0.00012 -0.00012 -0.00008 -0.00014 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00007 0.00011 0.00001 0.00009 -0.00010 0.00007 -0.00007 0.00000 -0.00006 -0.00003 0.00003 -0.00003 0.00010 -0.00001 -0.00038 -0.00041 -0.00049 0.00059 0.00054 -0.00062 -0.00071 0.00023 0.00017 0.00020 -0.00009 -0.00015 -0.00012 0.00007 -0.00003 0.00037 0.00027 -0.00050 -0.00046 -0.00043 -0.00007 -0.00004 -0.00001 0.00009 0.00021 -0.00035 -0.00023 0.00009 0.00013 0.00013 0.00012 0.00015 0.00015 0.00013 0.00016 0.00016 0.00024 0.00026 0.00024 0.00023 0.00024 0.00022 0.00019 0.00020 0.00019 -0.00016 -0.00017 -0.00016 -0.00017 -0.00017 -0.00017 -0.00018 -0.00018 -0.00018 -0.00012 -0.00020 0.00009 -0.00015 -0.00023 0.00007 -0.00015 -0.00023 0.00006 -0.00015 -0.00019 -0.00010 -0.00014 -0.00015 -0.00019 -0.00110 -0.00118 -0.00120 -0.00122 -0.00131 -0.00132</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">3.57627 2.62067 2.62947 2.85453 2.37737 2.34057 2.40421 2.79930 2.56548 1.94922 2.76128 2.61714 1.92971 2.92164 2.92007 2.09553 2.09288 2.08965 2.08616 2.91738 2.09486 2.09691 2.93796 2.88445 2.10140 2.07902 2.07966 2.09007 2.08813 2.09051 2.87608 2.08597 2.08506 2.08450 1.67939 2.20636 2.10516 2.11731 2.05941 2.09164 2.06318 2.12717 1.98815 1.87998 1.90148 1.90935 1.92080 1.85931 1.97524 1.87123 1.88224 1.92427 1.92014 1.88795 1.96296 1.91195 1.90757 1.90739 1.91175 1.85932 1.97572 1.96556 1.87675 1.91908 1.83982 1.87950 1.98554 1.84992 1.90045 1.88666 1.92658 1.91236 1.93659 1.94342 1.93864 1.88169 1.87887 1.88198 2.17972 1.95923 2.14407 2.01694 1.99247 2.27374 2.11301 2.14527 2.02490 1.90546 1.90236 1.97905 1.87066 1.90035 1.90293 1.49038 -2.72218 -0.66624 -0.02125 3.13915 -3.12868 0.02157 1.54625 -2.61131 -0.58189 -1.53922 0.58641 2.61583 -3.11335 0.03847 -0.02606 3.12577 1.36395 -2.72870 -0.66094 -1.82909 0.36145 2.42921 -0.01803 3.12610 -3.10623 0.03789 1.11248 -0.98312 -3.06393 -3.04951 1.13807 -0.94274 -1.03925 -3.13486 1.06752 3.13397 -1.02440 1.00670 1.02915 -3.12922 -1.09813 -1.00802 1.11679 -3.13530 1.04928 -3.13785 -1.04004 -1.07812 1.01793 3.11574 -3.10901 -1.01295 1.08486 1.11915 -0.93031 -3.02168 -1.09612 3.13761 1.04623 -3.11739 1.11634 -0.97503 0.02117 -3.10206 2.24212 -0.88111 -2.04498 1.11497 -1.07244 0.96564 3.08873 2.06657 -2.17853 -0.05545</array>
                     </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">0.000071 0.000010 0.003539 0.000606</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">-4.145674e-08</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 35 14 15 14 15 16 9 15 27 11 16 31 9 10 18 19 20 21 13 22 23 12 14 24 25 26 28 29 30 17 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8926 1.3868 1.3913 1.5106 1.2581 1.2386 1.2722 1.4813 1.3576 1.0315 1.4612 1.385 1.0212 1.5461 1.5452 1.1089 1.1075 1.1058 1.1039 1.5438 1.1086 1.1096 1.5547 1.5264 1.112 1.1002 1.1005 1.106 1.105 1.1063 1.522 1.1038 1.1034 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">12 14 9 9 15 11 11 16 9 9 9 10 10 18 6 6 6 8 8 20 8 8 8 13 13 22 7 7 7 12 12 14 1 1 1 11 11 25 10 10 10 28 28 29 2 2 3 2 2 4 5 5 7 16 16 16 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">35 15 15 27 27 16 31 31 10 18 19 18 19 19 8 20 21 20 21 21 13 22 23 22 23 23 12 14 24 14 24 24 11 25 26 25 26 26 28 29 30 29 30 30 3 11 11 4 6 6 7 17 17 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">96.2207 126.4173 120.6179 121.3132 117.993 119.8412 118.2106 121.8788 113.9167 107.7131 108.9477 109.3952 110.0529 106.5307 113.174 107.213 107.8427 110.2551 110.0147 108.1705 112.4676 109.5473 109.2971 109.2858 109.5355 106.5312 113.1986 112.6185 107.5302 109.9547 105.4175 107.6854 113.754 105.9899 108.8809 108.1046 110.3892 109.5784 110.9579 111.3499 111.076 107.813 107.6515 107.8292 124.8906 112.2599 122.8403 115.5615 114.1547 130.2814 121.0626 122.9192 116.018 109.1778 108.9992 113.3893 107.1825 108.8765 109.0305</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">35 35 35 15 15 14 14 15 15 15 27 27 27 9 9 27 27 16 16 16 31 31 31 11 11 31 31 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 22 22 22 23 23 23 7 7 7 14 14 14 24 24 24 7 7 12 12 24 24 5 5 5 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">12 12 12 14 14 15 15 9 9 9 9 9 9 15 15 15 15 11 11 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">11 25 26 3 11 4 6 8 20 21 8 20 21 2 4 2 4 12 14 24 12 14 24 5 17 5 17 6 20 21 6 20 21 6 20 21 13 22 23 13 22 23 13 22 23 28 29 30 28 29 30 28 29 30 1 25 26 1 25 26 1 25 26 2 3 2 3 2 3 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">85.4148 -155.9461 -38.1447 -1.2513 179.8286 -179.2244 1.2763 88.5803 -149.6262 -33.3509 -88.1861 33.6073 149.8827 -178.386 2.2062 -1.5144 179.0777 78.1769 -156.3167 -37.8441 -104.7949 20.7115 139.1842 -1.038 179.1003 -177.954 2.1843 63.7353 -56.3362 -175.5577 -174.731 65.1975 -54.024 -59.5518 -179.6234 61.1551 179.5493 -58.7084 57.6655 58.9529 -179.3049 -62.9309 -57.7665 63.9757 -179.6503 60.1287 -179.776 -59.5805 -61.7621 58.3332 178.5287 -178.1229 -58.0276 62.1678 64.1296 -53.2915 -173.1351 -62.7943 179.7846 59.9411 -178.6042 63.9748 -55.8688 1.2217 -177.724 128.4699 -50.4759 -117.1599 63.8944 -61.3836 55.3952 177.04 118.4753 -124.7459</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-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="-1.726026"
                                 y3="-3.038547"
                                 z3="1.50075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.144701"
                                 y3="-1.462946"
                                 z3="0.242198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.243407"
                                 y3="0.146163"
                                 z3="1.79649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.254791"
                                 y3="-2.501091"
                                 z3="-1.124335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.698864"
                                 y3="1.477238"
                                 z3="-0.090504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.178712"
                                 y3="-1.461276"
                                 z3="0.76133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.566342"
                                 y3="-0.489845"
                                 z3="-0.248968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.216258"
                                 y3="-0.42932"
                                 z3="-0.28771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.60449"
                                 y3="-1.662582"
                                 z3="0.390207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.394224"
                                 y3="0.752655"
                                 z3="0.673768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.071481"
                                 y3="-0.405658"
                                 z3="1.132025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.615226"
                                 y3="-1.529965"
                                 z3="2.013028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.085747"
                                 y3="1.930229"
                                 z3="-0.008495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.53333"
                                 y3="-0.493342"
                                 z3="1.133137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.193149"
                                 y3="-1.834271"
                                 z3="-0.122753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.384798"
                                 y3="0.522655"
                                 z3="-0.779011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.80305"
                                 y3="0.309343"
                                 z3="-2.201708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.197636"
                                 y3="-0.710897"
                                 z3="-0.720792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.594513"
                                 y3="-0.12238"
                                 z3="-1.152779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.154691"
                                 y3="-1.918228"
                                 z3="1.3248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.68599"
                                 y3="-2.547602"
                                 z3="-0.285647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.408456"
                                 y3="1.078198"
                                 z3="1.062843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.980952"
                                 y3="0.437018"
                                 z3="1.558845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.36201"
                                 y3="0.603577"
                                 z3="1.569031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.708291"
                                 y3="-1.642877"
                                 z3="1.876964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.442937"
                                 y3="-1.316943"
                                 z3="3.085169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.985557"
                                 y3="-0.775336"
                                 z3="1.506504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.514396"
                                 y3="2.290651"
                                 z3="-0.872086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.198873"
                                 y3="2.775022"
                                 z3="0.681299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.086871"
                                 y3="1.663635"
                                 z3="-0.365769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.285341"
                                 y3="-1.315732"
                                 z3="-0.782991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.399017"
                                 y3="-0.604621"
                                 z3="-2.332538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.426522"
                                 y3="1.153812"
                                 z3="-2.54158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.945053"
                                 y3="0.247151"
                                 z3="-2.886748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.358925"
                                 y3="-3.92909"
                                 z3="2.295228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.18299999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,11-12,17H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,8,9,12,16,11,14,15,6,7,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,15.1/rA:35SOO1O1O1NNCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s7;s1s11;s10;s2s3s11;s2s4s6;s5s7;s16;s8;s8;s9;s9;s10;s10;s11;s12;s12;s6;s13;s13;s13;s7;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.562628 0.000000 3.756129 2.270613 0.000000 4.008142 2.214438 4.069652 0.000000 5.178464 4.624656 4.568808 6.436972 0.000000 4.275688 2.380703 2.720445 2.343198 6.626189 0.000000 3.203674 2.655657 3.533142 4.405955 2.275331 4.947718 0.000000 6.731820 4.512998 4.523120 3.709779 8.143894 2.513367 6.782981 0.000000 5.616136 3.757419 4.067686 2.918565 7.964203 1.486977 6.313717 1.534525 0.000000 7.246694 5.069219 4.342536 4.865807 8.161324 3.133313 7.130549 1.534007 2.556845 0.000000 2.680933 2.371103 2.470774 4.532779 2.772769 4.394984 1.469393 6.446074 5.860614 6.584606 0.000000 1.824534 3.040366 3.320855 5.075743 3.826537 4.955129 2.490154 7.292050 6.429308 7.492420 1.528362 0.000000 8.565443 6.239717 5.467094 5.963046 8.796665 4.532746 8.029262 2.530107 3.906581 1.526554 7.614661 8.681272 0.000000 2.834737 1.372930 1.205124 3.510643 3.924422 2.903499 2.458325 4.957972 4.363556 5.103363 1.540649 2.486581 6.225034 0.000000 3.550722 1.435588 2.916783 1.204830 5.907531 1.375523 3.994644 3.337707 2.471269 4.192077 3.777990 4.376972 5.416349 2.521127 0.000000 4.542135 3.934934 4.465291 5.548700 1.218158 6.104202 1.405693 7.676176 7.415691 7.916859 2.497724 3.549785 8.621200 3.580423 5.190701 0.000000 5.406532 4.743122 5.690872 5.885663 2.414957 6.906241 2.445678 8.277579 8.091858 8.698287 3.824047 4.749524 9.297751 4.738836 5.820579 1.498167 0.000000 7.634808 5.480282 5.622779 4.348985 9.183295 3.445817 7.781442 1.109030 2.162900 2.175374 7.507740 8.317780 2.737779 6.027301 4.201849 8.670825 9.178581 0.000000 6.622189 4.210083 4.472160 3.336671 7.541920 2.731474 6.237631 1.108658 2.180167 2.177498 6.115886 7.110871 2.783230 4.733087 3.123792 7.019014 7.484021 1.761524 0.000000 5.989065 4.456914 4.447735 3.840236 8.672405 2.104946 7.049064 2.195638 1.114244 2.759499 6.410168 6.815877 4.177938 4.903527 3.297452 8.199258 8.984652 2.594191 3.110831 0.000000 5.720329 4.016129 4.841802 2.572215 8.412698 2.132640 6.582353 2.183645 1.116549 3.509098 6.304458 6.784159 4.699692 4.902611 2.598005 7.724372 8.241307 2.418245 2.577205 1.791461 0.000000 6.595624 4.444749 3.380009 4.715223 7.211341 2.837624 6.314889 2.179254 2.828912 1.108646 5.677704 6.632504 2.164954 4.244097 3.846518 7.060408 7.953254 3.095703 2.526853 3.099041 3.878386 0.000000 7.554236 5.622788 4.752410 5.451258 8.896157 3.477370 7.815939 2.178317 2.769239 1.107808 7.115412 7.859849 2.167306 5.608396 4.725884 8.686695 9.555980 2.561524 3.096457 2.506924 3.739924 1.769145 0.000000 3.697865 3.308695 2.655026 5.474891 2.303154 5.053133 2.131301 6.912885 6.490318 6.816921 1.137513 2.193913 7.727721 2.176535 4.630809 2.562410 4.047424 8.007458 6.589039 6.991891 7.067394 5.812037 7.344858 0.000000 2.453326 3.924794 4.338555 5.863148 3.688650 5.994533 2.674531 8.304036 7.462413 8.534460 2.182840 1.107273 9.677662 3.457613 5.297133 3.442148 4.522799 9.323758 8.051224 7.887153 7.756984 7.662580 8.940364 2.637016 0.000000 2.447093 3.658646 3.319310 5.726720 4.412448 5.175007 3.437410 7.517251 6.629756 7.539553 2.187051 1.106593 8.763331 2.852253 4.876424 4.382135 5.696120 8.557511 7.472482 6.854862 7.102159 6.638170 7.779471 2.448187 1.779638 0.000000 4.347184 2.570851 1.992069 3.230103 6.319586 1.031071 4.887021 2.883567 2.157375 2.971512 4.091021 4.689695 4.384801 2.561975 2.098507 5.979053 6.959550 3.909278 3.175984 2.458528 3.040428 2.378459 3.231862 4.561431 5.771462 4.732555 0.000000 8.542457 6.085910 5.473707 5.800814 8.290365 4.711733 7.632580 2.797968 4.248454 2.183927 7.393262 8.587928 1.096419 6.103366 5.348566 8.095168 8.652941 3.082044 2.597632 4.761340 4.943567 2.537143 3.092419 7.489341 9.520635 8.779469 4.631738 0.000000 9.078728 6.834249 5.719370 6.830334 9.024946 5.203268 8.474864 3.488885 4.724312 2.176576 7.948454 9.020341 1.096489 6.613963 6.159375 8.993613 9.768619 3.757325 3.785862 4.850877 5.617306 2.496073 2.506759 7.916451 10.014241 8.995556 4.859157 1.765256 0.000000 9.307834 6.998401 6.412812 6.424123 9.791380 5.129242 8.917915 2.808157 4.218701 2.185309 8.548922 9.569966 1.095886 7.122242 6.020209 9.549090 10.149646 2.560309 3.165609 4.406936 4.848213 3.091533 2.536096 8.732168 10.578661 9.672148 5.125891 1.766970 1.766373 0.000000 2.914858 2.378029 3.896848 3.748883 3.205974 4.725873 1.022855 6.580412 6.015547 7.142616 2.131023 2.823551 8.091294 2.723493 3.578364 2.142076 2.637625 7.507639 6.011116 6.802926 6.117324 6.446497 7.832965 3.036714 3.034332 3.871369 4.875898 7.697426 8.654009 8.896327 0.000000 5.269058 5.046305 6.258167 6.084562 3.138641 7.319317 2.777253 8.856355 8.519903 9.391547 4.178541 4.787705 10.088974 5.192959 6.137386 2.170907 1.098919 9.731638 8.094499 9.395084 8.563427 8.678544 10.208413 4.564141 4.390329 5.803895 7.451857 9.484959 10.612478 10.907200 2.715585 0.000000 6.419422 5.738539 6.453096 6.902479 2.577181 7.834348 3.379045 9.071046 9.001367 9.397071 4.633955 5.588193 9.874341 5.601215 6.808823 2.142475 1.103340 9.970799 8.239808 9.900684 9.197964 8.624643 10.287266 4.632720 5.278338 6.457518 7.824535 9.166222 10.279275 10.748279 3.711595 1.771028 0.000000 5.615334 4.533950 5.666497 5.319551 3.146478 6.517681 2.764863 7.648332 7.568489 8.172992 4.164111 5.222522 8.695449 4.745968 5.394136 2.170676 1.099685 8.480130 6.775627 8.534188 7.651608 7.527083 9.089604 4.507876 5.181476 6.193731 6.682594 7.992380 9.243626 9.483534 2.702520 1.773887 1.770854 0.000000 1.350860 3.898665 4.860922 5.176054 6.059335 5.388237 4.283032 7.883717 6.657964 8.375732 3.721591 2.429224 9.749969 4.060495 4.780390 5.506487 6.346042 8.749558 7.862774 6.885673 6.716429 7.736562 8.571987 4.590473 2.687472 2.730270 5.426120 9.795897 10.230845 10.473345 4.038624 6.052296 7.314750 6.681123 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5736539 0.2076111 0.1822105</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-14.03886 -14.02474 -10.06118 -10.05800 -10.00623 -9.97584 -9.94523 -9.94339 -9.90146 -9.90117 -9.89814 -9.88275 -7.68698 -5.71035 -5.70489 -5.69507 -1.06907 -1.01413 -0.97752 -0.96103 -0.86592 -0.85415 -0.75982 -0.72990 -0.69776 -0.67566 -0.65917 -0.63171 -0.58452 -0.57032 -0.55373 -0.54051 -0.52387 -0.50198 -0.46799 -0.45423 -0.44063 -0.43186 -0.42474 -0.42214 -0.41141 -0.40268 -0.39517 -0.39161 -0.39012 -0.37986 -0.37465 -0.36003 -0.35591 -0.34603 -0.34467 -0.33874 -0.32739 -0.32456 -0.31467 -0.30305 -0.29080 -0.28946 -0.28076 -0.26770 -0.24984 -0.23313 -0.21961 -0.21262 -0.20993</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.07496 -0.01978 -0.00876 0.01080 0.03145 0.06094 0.06414 0.07617 0.08286 0.09184 0.09794 0.10050 0.11625 0.11765 0.12788 0.12946 0.13507 0.14274 0.14514 0.14900 0.15573 0.16373 0.17092 0.17379 0.17834 0.18319 0.18828 0.19588 0.19660 0.20671 0.21735 0.21975 0.22966 0.23946 0.24059 0.25293 0.25452 0.26586 0.27118 0.27729 0.28183 0.28501 0.28682 0.29348 0.30538 0.31684 0.32372 0.33132 0.34675 0.34962 0.37054 0.37271 0.37473 0.38387 0.39923 0.41202 0.42455 0.42840 0.44709 0.45912 0.47150 0.48904 0.50861 0.51533 0.52658 0.53796 0.54256 0.54707 0.56828 0.58548 0.59190 0.60943 0.61580 0.64463 0.65960 0.67178 0.68197 0.70631 0.72457 0.73739 0.76558 0.79260 0.79658 0.81529 0.83216 0.83693 0.85002 0.85688 0.87978 0.89637 0.89823 0.91220 0.93481 0.94371 0.96362 0.96862 0.98729 0.98891 1.01461 1.02029 1.04366 1.05606 1.06078 1.08019 1.08941 1.09173 1.10182 1.11722 1.12554 1.14347 1.15719 1.18936 1.21254 1.24076 1.25718 1.32985 1.37460 1.41781 1.43291 1.61471 1.64192 1.65810 1.72650 5.12212 5.16113 5.29918 7.33634 22.36971 22.38188 22.40718 22.47968 22.55213 22.57697 22.61818 22.62102 22.64099 22.66281 31.44850 31.46830 41.46993 41.51203 41.54113 41.54793 191.56916</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                     <array dataType="xsd:string"
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                             rows="214">0.74104 1.22736 0.97720 1.00921 1.07506 0.88844 1.80337 1.78959 1.80423 0.21052 0.21239 0.21017 0.76036 0.58833 0.77464 0.76282 0.36568 0.78357 1.13233 0.85930 0.94880 0.86619 1.11339 1.15822 1.19070 0.31586 0.33520 0.35080 1.13243 0.85923 0.97219 0.83463 1.21698 1.11504 1.08759 0.31736 0.32996 0.33035 1.13245 0.85921 0.97636 0.82186 1.28449 1.06173 1.06701 0.42037 0.31610 0.24766 1.13243 0.85928 0.97020 0.83517 1.10746 1.09541 1.21381 0.38596 0.28289 0.35798 1.15917 0.83121 0.82735 0.70083 0.94594 1.12161 1.04137 0.11976 0.38710 0.23859 1.15917 0.83120 0.82328 0.70786 1.11308 1.03361 0.96364 0.36162 0.21089 0.15991 1.17430 0.81425 0.72746 0.59955 0.91522 0.86185 0.88670 0.17822 0.04337 0.13532 1.17434 0.81426 0.73169 0.65306 0.75535 0.93002 0.93923 0.06002 0.13414 0.20509 1.17428 0.81431 0.72526 0.59572 0.90977 0.87037 0.88436 0.17117 0.06002 0.14294 1.17431 0.81409 0.72453 0.62380 0.84272 0.95370 0.81029 0.04570 0.22864 0.01911 1.17427 0.81417 0.71667 0.78188 0.92338 0.81779 0.92868 0.24761 0.08871 0.22882 1.17422 0.81435 0.72616 0.67786 0.91255 0.89509 0.91302 0.20387 0.16909 0.21061 1.17459 0.81386 0.80674 0.23526 0.93764 0.76232 0.76100 0.03654 0.10919 0.11599 1.17445 0.81433 0.79596 0.13828 0.80348 0.83206 0.86220 0.11698 0.11995 0.08090 1.17453 0.81420 0.79854 0.20398 0.77318 0.81825 0.90686 0.12393 0.07910 0.05596 1.17415 0.81431 0.72526 0.71401 0.93325 0.94605 0.87918 0.21822 0.24331 0.15051 0.51156 0.28775 0.51103 0.26913 0.51052 0.27456 0.50564 0.24404 0.51429 0.28003 0.51443 0.29044 0.48835 0.19466 0.50552 0.20411 0.50798 0.21286 0.47466 0.15566 0.51412 0.26889 0.51453 0.26265 0.51446 0.27305 0.48492 0.16611 0.50688 0.25090 0.50402 0.23740 0.50633 0.24735 0.51309 0.38674</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2480 -1.2021 1.0378</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0198</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.8116 -119.5649 -103.9009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.2401 3.3962 -9.7888</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6142 -13.1391 2.5249 12.2401 3.3962 -9.7888</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.4616 241.6645 -112.9523 -3.2413 19.1653 -38.0036 -40.6168 75.8147 -15.4722 8.5380</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5706.4500 -1887.9996 -1032.0273 -81.4110 28.8672 -105.9523 181.4517 -50.0255 220.4372 -1310.8339 -1040.4754 -473.6825 34.4331 -35.4309 -27.8568</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="-2.597988"
                                 y3="-3.019674"
                                 z3="1.876756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.060649"
                                 y3="-1.034362"
                                 z3="-0.330193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.190011"
                                 y3="-0.568494"
                                 z3="1.959207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.550427"
                                 y3="-1.699058"
                                 z3="-1.877191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.376428"
                                 y3="0.871932"
                                 z3="0.122755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.22761"
                                 y3="-1.352101"
                                 z3="0.35268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.633696"
                                 y3="-0.563856"
                                 z3="-0.383599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.495637"
                                 y3="-0.400954"
                                 z3="-0.229113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.665223"
                                 y3="-1.647956"
                                 z3="0.152613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.533996"
                                 y3="0.686151"
                                 z3="0.86838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.018347"
                                 y3="-0.350142"
                                 z3="0.924352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.71714"
                                 y3="-1.140345"
                                 z3="2.066386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.380315"
                                 y3="1.910076"
                                 z3="0.457141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.521428"
                                 y3="-0.648574"
                                 z3="0.924671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.360417"
                                 y3="-1.398397"
                                 z3="-0.690806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.808211"
                                 y3="0.094274"
                                 z3="-0.708464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.361651"
                                 y3="-0.175519"
                                 z3="-2.100333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.528745"
                                 y3="-0.738154"
                                 z3="-0.449695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.095006"
                                 y3="0.023583"
                                 z3="-1.170309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.043392"
                                 y3="-2.08598"
                                 z3="1.094895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.746152"
                                 y3="-2.412743"
                                 z3="-0.639382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.50132"
                                 y3="1.016158"
                                 z3="1.099811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.942818"
                                 y3="0.249445"
                                 z3="1.802963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.148911"
                                 y3="0.723087"
                                 z3="1.18461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.790559"
                                 y3="-0.900621"
                                 z3="2.04085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.298392"
                                 y3="-0.853686"
                                 z3="3.042897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.863667"
                                 y3="-1.058097"
                                 z3="1.271974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.972629"
                                 y3="2.384508"
                                 z3="-0.45499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.398444"
                                 y3="2.673363"
                                 z3="1.255935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.425758"
                                 y3="1.617496"
                                 z3="0.244438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.150774"
                                 y3="-1.166652"
                                 z3="-1.051573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.359946"
                                 y3="-0.637864"
                                 z3="-2.010275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.49363"
                                 y3="0.785099"
                                 z3="-2.626838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.717297"
                                 y3="-0.833118"
                                 z3="-2.707899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.359722"
                                 y3="-3.15403"
                                 z3="2.486547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.18299999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,11-12,17H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,8,9,12,16,11,14,15,6,7,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,15.1/rA:35SOO1O1O1NNCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s7;s1s11;s10;s2s3s11;s2s4s6;s5s7;s16;s8;s8;s9;s9;s10;s10;s11;s12;s12;s6;s13;s13;s13;s7;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.905148 0.000000 3.713222 2.349726 0.000000 5.748521 2.330362 4.224554 0.000000 4.624280 4.739733 5.128328 6.762942 0.000000 5.328227 2.409025 2.710494 2.356116 6.972267 0.000000 3.337892 2.616257 3.669071 4.585454 2.314086 4.979532 0.000000 7.849324 4.601213 4.832724 3.616006 8.969815 2.527273 7.132867 0.000000 6.639434 3.806799 4.062772 2.931736 8.427269 1.481313 6.413983 1.546064 0.000000 8.100318 5.050495 4.651262 4.704154 8.943496 3.120870 7.382803 1.545237 2.591359 0.000000 2.893002 2.423762 2.448560 4.733325 2.774269 4.399873 1.461186 6.615516 5.880720 6.634021 0.000000 1.892627 3.579353 2.964798 5.837472 3.252721 5.237574 2.518279 7.605272 6.682421 7.572996 1.554661 0.000000 9.485308 6.236481 5.944642 5.756996 9.817515 4.537870 8.429209 2.567968 3.961549 1.543816 7.750296 8.801336 0.000000 3.292519 1.391343 1.258102 3.639579 4.220904 2.894708 2.486046 5.153977 4.372972 5.228955 1.526378 2.523192 6.449485 0.000000 4.988976 1.510626 3.013495 1.238552 6.223155 1.357582 4.091916 3.322297 2.466934 4.104632 3.888910 4.929012 5.331357 2.591012 0.000000 4.224296 3.932065 4.851960 5.770353 1.272221 6.296759 1.384976 8.332402 7.721984 8.510533 2.463170 3.227152 9.438474 3.744583 5.379879 0.000000 5.197784 4.729654 6.111622 6.109306 2.457538 7.128813 2.466538 9.055596 8.466081 9.417444 3.830181 4.582232 10.285732 4.911389 6.018659 1.521967 0.000000 8.755655 5.598513 5.859494 4.334524 10.051494 3.452279 8.164570 1.108907 2.159451 2.180709 7.680961 8.630587 2.803125 6.204958 4.227176 9.377562 10.042962 0.000000 7.958781 4.369726 5.039188 3.153103 8.611440 2.774738 6.799958 1.107514 2.174598 2.188141 6.473049 7.631268 2.803474 5.113922 3.119284 7.917016 8.509972 1.776271 0.000000 6.752112 4.469891 4.230643 3.898446 8.977064 2.094403 7.006163 2.190168 1.105791 2.824307 6.307686 6.895129 4.261755 4.788810 3.295429 8.345855 9.192611 2.531534 3.095815 0.000000 6.851819 4.060451 4.774940 2.619680 8.794671 2.101218 6.647275 2.185713 1.103949 3.535135 6.318942 7.121398 4.749697 4.875530 2.592927 7.959793 8.536744 2.453134 2.517790 1.789649 0.000000 7.354805 4.351686 3.770206 4.476709 7.939418 2.790913 6.506564 2.182409 2.832235 1.108551 5.688962 6.652369 2.177782 4.357122 3.690509 7.586105 8.572475 3.096617 2.547766 3.149147 3.852544 0.000000 8.219267 5.588667 4.825206 5.371081 9.489939 3.469961 7.927552 2.179982 2.820645 1.109636 7.041966 7.789471 2.181819 5.606766 4.665605 9.105595 10.098983 2.528464 3.100023 2.600873 3.805825 1.777692 0.000000 3.832623 3.121553 2.781859 5.378337 2.472149 4.914514 2.085789 6.885644 6.363255 6.690487 1.112026 2.138408 7.656854 2.144230 4.509242 2.594689 4.061350 7.984522 6.709802 6.800259 6.921859 5.658462 7.134376 0.000000 2.437118 4.421760 3.995236 6.671932 2.676616 6.266747 2.707341 8.606012 7.727395 8.555159 2.165717 1.100159 9.721784 3.463611 5.851690 2.923842 4.242796 9.647727 8.564335 7.979392 8.140772 7.598098 8.811987 2.462637 0.000000 2.478134 4.051897 2.729078 6.303596 3.977841 5.288703 3.455040 7.554458 6.674527 7.333563 2.195498 1.100498 8.560786 2.772462 5.255865 4.153419 5.582989 8.571792 7.706895 6.747702 7.247505 6.395980 7.428961 2.441677 1.798016 0.000000 4.911203 2.504095 1.874333 3.228961 6.632081 1.031501 4.817828 3.100381 2.201479 3.214956 3.961322 4.649908 4.673416 2.444791 2.054646 6.117213 7.134842 4.061934 3.480467 2.416424 3.005345 2.648411 3.387151 4.391017 5.708436 4.527768 0.000000 9.589393 6.085895 6.117352 5.514492 9.488231 4.706347 8.158071 2.835020 4.282435 2.197299 7.632473 8.826917 1.106018 6.425551 5.235843 9.078137 9.817824 3.171799 2.618371 4.821917 4.954983 2.540577 3.107689 7.494327 9.685801 8.694184 4.949704 0.000000 9.835600 6.787100 6.175112 6.613757 10.003868 5.203309 8.813793 3.531551 4.784890 2.201473 8.016254 9.003550 1.104992 6.796315 6.055964 9.760793 10.707013 3.816360 3.821903 4.951106 5.673691 2.523843 2.526304 7.795591 9.890765 8.653011 5.139913 1.786622 0.000000 10.275982 7.031076 6.826678 6.266554 10.828568 5.143411 9.339510 2.832624 4.276934 2.198971 8.696942 9.722025 1.106253 7.339018 5.968918 10.390494 11.183964 2.614487 3.158239 4.484940 4.919782 3.105738 2.549446 8.672303 10.674322 9.489410 5.387700 1.785803 1.786996 0.000000 3.494109 2.215065 3.860293 3.829359 3.238581 4.601800 1.021160 6.740735 5.958820 7.197586 2.142080 3.169090 8.274043 2.613181 3.537276 2.110630 2.640117 7.714978 6.359287 6.619682 6.041223 6.429564 7.776423 2.927735 3.510377 4.109065 4.639654 7.981824 8.778440 9.109777 0.000000 5.330145 5.573368 6.823754 6.992646 2.792241 7.979016 3.175530 10.018042 9.335526 10.388924 4.456580 4.884268 11.310763 5.659088 6.890768 2.153745 1.103842 11.000412 9.515207 10.008091 9.378196 9.535747 11.021572 4.729717 4.352428 5.912211 7.945460 10.877304 11.720721 12.209554 3.390798 0.000000 6.192908 5.313787 6.693319 6.577509 2.753459 7.656384 3.211098 9.378844 8.956114 9.681134 4.475125 5.374905 10.405349 5.517882 6.541081 2.151092 1.103364 10.368619 8.744487 9.745519 9.059259 8.823861 10.438228 4.475342 5.012312 6.296870 7.682013 9.843022 10.793266 11.321226 3.432167 1.776366 0.000000 5.201244 4.366356 6.092533 5.402670 3.369606 6.706595 2.578578 8.589728 7.959151 9.120405 4.038928 4.887586 10.015445 4.841818 5.492849 2.205915 1.103070 9.518288 8.008133 8.732652 7.904242 8.368209 9.824328 4.475850 4.749794 5.923290 6.858364 9.536431 10.540594 10.844509 2.304052 1.795298 1.796633 0.000000 1.386794 3.756942 3.060189 5.443172 5.558453 4.546349 4.070596 7.017084 5.741566 7.218128 3.276588 2.464558 8.671319 3.069121 4.536185 5.172492 6.238796 7.868225 7.295470 5.680763 6.032486 6.553110 7.195343 4.165321 3.344468 2.546019 4.032166 8.912167 9.008093 9.402565 4.134456 6.523365 7.175293 6.158495 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6272301 0.1726172 0.1623757</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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10153 NPrTT= 50496 LenC2= 8640 LenP2D= 26948.</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= 214 RedAO= T EigKep= 2.70D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35.</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">-1198.77799096740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1198.52857191635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.249419051055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.06599504134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.537423124994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.14176953008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075774488737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.23222762667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090458096591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25106455726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018836930596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25236140231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001296845048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25255701850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195616194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25256602059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009002083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25226133984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000304680746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25225979609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001543754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25226191655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002120466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25226192375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25226194337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25226194508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25226194524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.25226194524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1199.25226195</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.195370124413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.618106394198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.824236134788e+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">Keep J ints in memory in canonical form, NReq=269754171.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158576 IEndB=      158576 NGot=   939524096 MDV=   674739006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739006 LenY=   674692769</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">4.91002108e-01 -4.72929762e-01 4.08299059e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 8 8 8 8 7 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010632352 -0.034141566 -0.006858807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008814867 0.007415024 -0.013478917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038373924 0.042357120 0.044880666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016134588 -0.033704482 -0.052078777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021996898 0.058291505 0.034541797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007358031 0.001828028 -0.007089861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002269278 0.001980819 0.002201500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370985 -0.000891153 -0.002362092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621090 -0.014555314 -0.000491274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001680334 0.000384998 0.002295473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000546916 0.023637700 0.000146013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018366673 0.009809222 0.018285449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000835785 0.006459233 0.002020152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037951920 -0.017139990 -0.025539935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006913143 0.021839303 0.045949825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025383536 -0.053435500 -0.017714137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008184446 0.004027082 -0.017452257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001000105 -0.000372646 0.002042681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001376993 -0.001155461 0.000975134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001170748 0.002339115 -0.004026814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004681875 0.005801426 0.005284784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667592 0.000377160 -0.000516437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001182466 -0.001362992 0.000101805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003011255 -0.017318681 -0.011299701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003560042 0.002370770 -0.003452071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003046960 0.000844854 -0.002369749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006265620 -0.004296197 -0.004030640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003916013 0.001130478 -0.004888906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000921276 0.005011376 0.003444757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005835537 -0.002883899 -0.001944520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000349836 0.001222700 -0.002006027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000794757 -0.004682966 0.001372019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000888077 0.000002253 0.002867398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004263544 -0.001608646 -0.000312195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012055749 -0.009580671 0.011503661</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058291505</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016413325</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">1</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">-1199.28931089727</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28931865522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007757949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28931857216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28931867760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28931868406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28931868476</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">-1199.28931868478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28931868477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1199.28931868</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.194476941448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.524904093289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.777886510827e+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">Keep J ints in memory in canonical form, NReq=269754171.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158576 IEndB=      158576 NGot=   939524096 MDV=   674739006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739006 LenY=   674692769</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.194476941448D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10614.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T18:05:21.000+02:00</scalar>
               </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O O N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.016033 -0.270786 -0.195739 -0.187246 -0.240596 -0.372945 -0.364258 -0.336246 -0.397190 -0.348196 -0.236874 -0.721981 -0.696823 0.246872 0.261411 0.251462 -0.798247 0.200691 0.219841 0.214919 0.250318 0.205685 0.195134 0.316988 0.290369 0.279157 0.369688 0.216991 0.222819 0.212491 0.348966 0.242222 0.258579 0.246323 0.100166</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">0.74104 1.22738 0.97711 1.00960 1.07308 0.88436 1.79611 1.79138 1.80850 0.21115 0.21265 0.20985 0.67324 0.60219 0.82370 0.59612 0.46210 0.91927 1.13243 0.85925 0.95536 0.88135 1.09227 1.19815 1.12319 0.33461 0.44564 0.27090 1.13251 0.85918 0.97197 0.86803 1.21451 1.05405 1.11501 0.35077 0.39141 0.29922 1.13254 0.85914 0.98057 0.84201 1.25216 1.07422 1.05277 0.41443 0.37649 0.21805 1.13252 0.85922 0.97099 0.86479 1.17321 1.04400 1.16142 0.39888 0.33479 0.34442 1.15915 0.83121 0.82805 0.69162 0.96649 1.14972 1.00325 0.13795 0.45142 0.14688 1.15916 0.83114 0.82724 0.69991 1.02942 1.10428 0.98272 0.19661 0.34721 0.20035 1.17431 0.81426 0.72726 0.60673 0.90086 0.85991 0.89519 0.15199 0.05894 0.14918 1.17434 0.81425 0.73434 0.64552 0.74360 0.92092 0.96396 0.04565 0.13211 0.21938 1.17430 0.81432 0.72499 0.60232 0.90580 0.86635 0.88061 0.16762 0.06742 0.14314 1.17432 0.81407 0.73351 0.58131 0.83403 0.95590 0.82155 0.02737 0.16494 0.01504 1.17436 0.81417 0.71694 0.79464 0.95508 0.77069 0.90655 0.29839 0.09924 0.19562 1.17426 0.81438 0.72496 0.68729 0.90077 0.88511 0.91550 0.19345 0.16427 0.22207 1.17468 0.81387 0.80850 0.26809 0.91405 0.71364 0.79128 0.05649 0.16833 0.06692 1.17456 0.81432 0.79771 0.16181 0.77634 0.79784 0.87985 0.13298 0.14503 0.05912 1.17459 0.81421 0.79648 0.22729 0.81080 0.76825 0.88900 0.08964 0.11509 0.04930 1.17418 0.81433 0.72617 0.71512 0.93226 0.93678 0.87132 0.22160 0.22694 0.15376 0.51152 0.28424 0.51135 0.26391 0.51332 0.26815 0.51079 0.23667 0.51382 0.27950 0.51366 0.29392 0.49872 0.20269 0.50547 0.17124 0.50728 0.20235 0.46921 0.14932 0.51032 0.27531 0.51086 0.26895 0.51044 0.28022 0.48367 0.16123 0.50353 0.24252 0.50356 0.24210 0.50983 0.26826 0.49379 0.39733</matrix>
                     </module>
                  </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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O O N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.018833 -0.293153 -0.256666 -0.202350 -0.284241 -0.365743 -0.378062 -0.338635 -0.394072 -0.346864 -0.122058 -0.725677 -0.682054 0.224149 0.260432 0.265334 -0.772450 0.204239 0.224741 0.218531 0.252533 0.206684 0.192417 0.298597 0.323287 0.290370 0.381469 0.214373 0.220191 0.209339 0.355097 0.253952 0.254336 0.221911 0.108876</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">1.64069565e+00 -1.49463288e-01 2.90046261e-01</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">4.1702 -0.3799 0.7372</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2519</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.3849 -115.6599 -112.0540</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7089 13.0955 -3.6683</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9814 -3.2936 0.3123 0.7089 13.0955 -3.6683</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">152.0140 259.0709 -102.1068 43.7297 46.0975 -67.5341 -17.0993 92.8396 -33.1630 -18.8904</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7045.9481 -1619.5540 -1265.3231 -321.0697 232.9428 -462.3852 213.5273 66.4634 190.6558 -1531.1673 -1321.3353 -485.4095 99.3265 76.7478 -138.5430</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">-1199.2893187</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.311E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.167E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2165676,-2.4487334,0.2321657,0.5270232,9.7361903,-2.7272795</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18N2O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6406957 -0.1494633 0.2900463</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="-2.5979879"
                        y3="-3.01967443"
                        z3="1.87675576">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008040 0.000025082 0.000012329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000051679 -0.000012705 -0.000081619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027008 0.000000937 -0.000055240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012620 -0.000011779 -0.000027602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000031769 0.000029370 0.000029387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002797 0.000010803 0.000007635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014285 0.000011333 -0.000018719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003391 0.000005879 -0.000002855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000916 0.000000359 -0.000002529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000870 0.000001856 -0.000004641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006358 0.000010875 -0.000005742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005656 -0.000053943 0.000001528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002990 0.000002988 -0.000004231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012941 0.000016138 0.000127907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000053665 0.000009096 0.000044896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000043168 -0.000045587 -0.000024916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004293 -0.000013436 0.000010071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000563 0.000001411 -0.000003407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000467 -0.000001856 0.000000250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003266 0.000004503 0.000001531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001571 0.000000256 -0.000000004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000481 0.000002259 -0.000002583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001733 0.000002982 -0.000002807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004150 -0.000003484 -0.000002298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001005 0.000004076 0.000005556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000686 0.000007918 0.000004145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005440 -0.000004989 -0.000004813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001575 0.000002148 -0.000005157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001799 0.000004664 -0.000005056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001772 0.000002955 -0.000004598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004376 -0.000005391 0.000001848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002494 -0.000003064 0.000008608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000232 -0.000003031 -0.000001121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004751 -0.000000474 -0.000000332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003532 0.000001851 0.000004577</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.06064872"
                        y3="-1.03436156"
                        z3="-0.33019293"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.19001104"
                        y3="-0.56849442"
                        z3="1.95920681"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.55042699"
                        y3="-1.6990579"
                        z3="-1.87719098"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.37642773"
                        y3="0.87193209"
                        z3="0.12275475"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.22761019"
                        y3="-1.35210121"
                        z3="0.35268021"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.63369612"
                        y3="-0.56385552"
                        z3="-0.38359902"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.49563676"
                        y3="-0.40095394"
                        z3="-0.22911267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.66522281"
                        y3="-1.64795576"
                        z3="0.15261257"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.53399589"
                        y3="0.68615052"
                        z3="0.86837976"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.01834723"
                        y3="-0.350142"
                        z3="0.92435222"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.71713961"
                        y3="-1.1403447"
                        z3="2.06638583"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.38031543"
                        y3="1.9100762"
                        z3="0.45714119"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.52142818"
                        y3="-0.64857391"
                        z3="0.92467147"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.36041674"
                        y3="-1.39839717"
                        z3="-0.69080551"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.80821147"
                        y3="0.09427434"
                        z3="-0.70846378"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.36165056"
                        y3="-0.17551909"
                        z3="-2.10033333"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.52874529"
                        y3="-0.73815433"
                        z3="-0.44969494"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.09500601"
                        y3="0.02358343"
                        z3="-1.17030895"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.0433922"
                        y3="-2.08598008"
                        z3="1.09489525"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.74615156"
                        y3="-2.41274266"
                        z3="-0.63938174"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.50132028"
                        y3="1.0161584"
                        z3="1.09981113"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.94281833"
                        y3="0.2494453"
                        z3="1.80296279"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.14891109"
                        y3="0.72308697"
                        z3="1.18460984"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.79055903"
                        y3="-0.90062066"
                        z3="2.04085011"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.29839173"
                        y3="-0.85368585"
                        z3="3.04289658"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.86366669"
                        y3="-1.05809653"
                        z3="1.27197406"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.97262869"
                        y3="2.38450751"
                        z3="-0.45498985"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.39844449"
                        y3="2.67336349"
                        z3="1.2559346"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.42575824"
                        y3="1.61749638"
                        z3="0.2444382"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.15077408"
                        y3="-1.1666524"
                        z3="-1.05157287"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.3599457"
                        y3="-0.63786371"
                        z3="-2.01027529"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.4936299"
                        y3="0.7850992"
                        z3="-2.62683772"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.71729724"
                        y3="-0.83311751"
                        z3="-2.70789868"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.35972234"
                        y3="-3.15403046"
                        z3="2.48654713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.18299999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,11-12,17H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,8,9,12,16,11,14,15,6,7,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,15.1/rA:35SOO1O1O1NNCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s7;s1s11;s10;s2s3s11;s2s4s6;s5s7;s16;s8;s8;s9;s9;s10;s10;s11;s12;s12;s6;s13;s13;s13;s7;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189192</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H18N2O4S)]</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="-2.59799"
                        y3="-3.01967"
                        z3="1.87676"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.06065"
                        y3="-1.03436"
                        z3="-0.33019"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.19001"
                        y3="-0.56849"
                        z3="1.95921"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.55043"
                        y3="-1.69906"
                        z3="-1.87719"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.37643"
                        y3="0.87193"
                        z3="0.12276"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.22761"
                        y3="-1.3521"
                        z3="0.35268"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.6337"
                        y3="-0.56386"
                        z3="-0.3836"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.49564"
                        y3="-0.40095"
                        z3="-0.22911"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.66522"
                        y3="-1.64796"
                        z3="0.15261"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.5340"
                        y3="0.68615"
                        z3="0.86838"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.01835"
                        y3="-0.35014"
                        z3="0.92435"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.71714"
                        y3="-1.14034"
                        z3="2.06639"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.38032"
                        y3="1.91008"
                        z3="0.45714"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.52143"
                        y3="-0.64857"
                        z3="0.92467"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.36042"
                        y3="-1.3984"
                        z3="-0.69081"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.80821"
                        y3="0.09427"
                        z3="-0.70846"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.36165"
                        y3="-0.17552"
                        z3="-2.10033"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.52875"
                        y3="-0.73815"
                        z3="-0.4497"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.09501"
                        y3="0.02358"
                        z3="-1.17031"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.04339"
                        y3="-2.08598"
                        z3="1.09489"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.74615"
                        y3="-2.41274"
                        z3="-0.63938"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.50132"
                        y3="1.01616"
                        z3="1.09981"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.94282"
                        y3="0.24945"
                        z3="1.80296"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.14891"
                        y3="0.72309"
                        z3="1.18461"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.79056"
                        y3="-0.90062"
                        z3="2.04085"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.29839"
                        y3="-0.85369"
                        z3="3.0429"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.86367"
                        y3="-1.0581"
                        z3="1.27197"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.97263"
                        y3="2.38451"
                        z3="-0.45499"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.39844"
                        y3="2.67336"
                        z3="1.25594"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.42576"
                        y3="1.6175"
                        z3="0.24444"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.15077"
                        y3="-1.16665"
                        z3="-1.05157"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.35995"
                        y3="-0.63786"
                        z3="-2.01028"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.49363"
                        y3="0.7851"
                        z3="-2.62684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.7173"
                        y3="-0.83312"
                        z3="-2.7079"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.35972"
                        y3="-3.15403"
                        z3="2.48655"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C 10 H 18 N 2 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.18299999999988</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/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,11-12,17H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,8,9,12,16,11,14,15,6,7,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,15.1/rA:35SOO1O1O1NNCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s7;s1s11;s10;s2s3s11;s2s4s6;s5s7;s16;s8;s8;s9;s9;s10;s10;s11;s12;s12;s6;s13;s13;s13;s7;s17;s17;s17;s1;/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-31666.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=000189192-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=7GB</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">000189192</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 16 16 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000110 0.000039 0.086982 0.029134</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">-7.774631e-06</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">1353.2513049423</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.597988"
                                 y3="-3.019674"
                                 z3="1.876756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.060649"
                                 y3="-1.034362"
                                 z3="-0.330193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.190011"
                                 y3="-0.568494"
                                 z3="1.959207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.550427"
                                 y3="-1.699058"
                                 z3="-1.877191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.376428"
                                 y3="0.871932"
                                 z3="0.122755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.22761"
                                 y3="-1.352101"
                                 z3="0.35268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.633696"
                                 y3="-0.563856"
                                 z3="-0.383599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.495637"
                                 y3="-0.400954"
                                 z3="-0.229113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.665223"
                                 y3="-1.647956"
                                 z3="0.152613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.533996"
                                 y3="0.686151"
                                 z3="0.86838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.018347"
                                 y3="-0.350142"
                                 z3="0.924352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.71714"
                                 y3="-1.140345"
                                 z3="2.066386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.380315"
                                 y3="1.910076"
                                 z3="0.457141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.521428"
                                 y3="-0.648574"
                                 z3="0.924671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.360417"
                                 y3="-1.398397"
                                 z3="-0.690806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.808211"
                                 y3="0.094274"
                                 z3="-0.708464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.361651"
                                 y3="-0.175519"
                                 z3="-2.100333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.528745"
                                 y3="-0.738154"
                                 z3="-0.449695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.095006"
                                 y3="0.023583"
                                 z3="-1.170309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.043392"
                                 y3="-2.08598"
                                 z3="1.094895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.746152"
                                 y3="-2.412743"
                                 z3="-0.639382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.50132"
                                 y3="1.016158"
                                 z3="1.099811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.942818"
                                 y3="0.249445"
                                 z3="1.802963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.148911"
                                 y3="0.723087"
                                 z3="1.18461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.790559"
                                 y3="-0.900621"
                                 z3="2.04085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.298392"
                                 y3="-0.853686"
                                 z3="3.042897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.863667"
                                 y3="-1.058097"
                                 z3="1.271974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.972629"
                                 y3="2.384508"
                                 z3="-0.45499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.398444"
                                 y3="2.673363"
                                 z3="1.255935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.425758"
                                 y3="1.617496"
                                 z3="0.244438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.150774"
                                 y3="-1.166652"
                                 z3="-1.051573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.359946"
                                 y3="-0.637864"
                                 z3="-2.010275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.49363"
                                 y3="0.785099"
                                 z3="-2.626838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.717297"
                                 y3="-0.833118"
                                 z3="-2.707899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.359722"
                                 y3="-3.15403"
                                 z3="2.486547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.18299999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,11-12,17H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,8,9,12,16,11,14,15,6,7,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,15.1/rA:35SOO1O1O1NNCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s7;s1s11;s10;s2s3s11;s2s4s6;s5s7;s16;s8;s8;s9;s9;s10;s10;s11;s12;s12;s6;s13;s13;s13;s7;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.905147 0.000000 3.713222 2.349727 0.000000 5.748521 2.330363 4.224554 0.000000 4.624280 4.739733 5.128328 6.762942 0.000000 5.328227 2.409025 2.710494 2.356116 6.972267 0.000000 3.337892 2.616257 3.669071 4.585454 2.314087 4.979531 0.000000 7.849324 4.601213 4.832725 3.616006 8.969815 2.527273 7.132867 0.000000 6.639435 3.806799 4.062772 2.931736 8.427270 1.481313 6.413983 1.546065 0.000000 8.100318 5.050496 4.651263 4.704154 8.943496 3.120871 7.382803 1.545238 2.591360 0.000000 2.893002 2.423762 2.448560 4.733325 2.774269 4.399873 1.461186 6.615516 5.880720 6.634021 0.000000 1.892626 3.579353 2.964798 5.837473 3.252721 5.237574 2.518279 7.605272 6.682421 7.572997 1.554662 0.000000 9.485308 6.236481 5.944642 5.756995 9.817514 4.537870 8.429208 2.567968 3.961549 1.543815 7.750295 8.801336 0.000000 3.292519 1.391342 1.258103 3.639578 4.220904 2.894708 2.486046 5.153977 4.372972 5.228955 1.526377 2.523193 6.449484 0.000000 4.988976 1.510626 3.013496 1.238552 6.223156 1.357582 4.091916 3.322297 2.466935 4.104632 3.888910 4.929013 5.331356 2.591012 0.000000 4.224296 3.932064 4.851959 5.770352 1.272222 6.296758 1.384976 8.332402 7.721984 8.510533 2.463170 3.227152 9.438473 3.744582 5.379879 0.000000 5.197784 4.729654 6.111622 6.109307 2.457538 7.128813 2.466538 9.055597 8.466082 9.417445 3.830181 4.582232 10.285732 4.911389 6.018659 1.521967 0.000000 8.755655 5.598513 5.859494 4.334524 10.051494 3.452279 8.164569 1.108906 2.159451 2.180709 7.680961 8.630588 2.803124 6.204958 4.227176 9.377561 10.042963 0.000000 7.958780 4.369727 5.039188 3.153103 8.611440 2.774738 6.799958 1.107514 2.174599 2.188141 6.473049 7.631268 2.803474 5.113922 3.119283 7.917016 8.509973 1.776270 0.000000 6.752112 4.469891 4.230643 3.898446 8.977063 2.094403 7.006162 2.190168 1.105790 2.824307 6.307686 6.895130 4.261755 4.788809 3.295429 8.345854 9.192611 2.531534 3.095815 0.000000 6.851819 4.060451 4.774941 2.619680 8.794672 2.101218 6.647275 2.185713 1.103950 3.535136 6.318943 7.121399 4.749696 4.875530 2.592928 7.959793 8.536745 2.453134 2.517790 1.789649 0.000000 7.354804 4.351686 3.770206 4.476709 7.939418 2.790913 6.506564 2.182410 2.832234 1.108551 5.688962 6.652369 2.177782 4.357122 3.690508 7.586104 8.572475 3.096616 2.547766 3.149147 3.852544 0.000000 8.219266 5.588667 4.825206 5.371081 9.489939 3.469960 7.927552 2.179982 2.820644 1.109636 7.041966 7.789471 2.181819 5.606765 4.665604 9.105595 10.098983 2.528464 3.100023 2.600872 3.805825 1.777692 0.000000 3.832623 3.121553 2.781859 5.378337 2.472149 4.914514 2.085790 6.885644 6.363255 6.690487 1.112026 2.138409 7.656853 2.144230 4.509242 2.594689 4.061350 7.984521 6.709802 6.800259 6.921860 5.658462 7.134376 0.000000 2.437117 4.421760 3.995236 6.671932 2.676616 6.266746 2.707341 8.606012 7.727395 8.555159 2.165717 1.100158 9.721784 3.463611 5.851690 2.923843 4.242796 9.647727 8.564335 7.979392 8.140772 7.598098 8.811987 2.462637 0.000000 2.478134 4.051898 2.729078 6.303596 3.977841 5.288703 3.455041 7.554459 6.674527 7.333563 2.195499 1.100499 8.560786 2.772463 5.255866 4.153419 5.582989 8.571792 7.706896 6.747702 7.247506 6.395980 7.428961 2.441677 1.798017 0.000000 4.911203 2.504096 1.874333 3.228961 6.632081 1.031501 4.817828 3.100381 2.201478 3.214957 3.961322 4.649908 4.673416 2.444792 2.054646 6.117213 7.134843 4.061934 3.480467 2.416423 3.005345 2.648411 3.387150 4.391017 5.708436 4.527768 0.000000 9.589393 6.085896 6.117353 5.514493 9.488232 4.706348 8.158071 2.835020 4.282436 2.197299 7.632473 8.826918 1.106018 6.425552 5.235843 9.078137 9.817824 3.171799 2.618372 4.821917 4.954984 2.540578 3.107690 7.494327 9.685802 8.694185 4.949705 0.000000 9.835599 6.787100 6.175112 6.613757 10.003868 5.203308 8.813792 3.531551 4.784890 2.201472 8.016253 9.003549 1.104992 6.796314 6.055963 9.760792 10.707013 3.816360 3.821903 4.951105 5.673691 2.523843 2.526304 7.795590 9.890765 8.653011 5.139912 1.786623 0.000000 10.275982 7.031076 6.826677 6.266553 10.828568 5.143410 9.339509 2.832624 4.276934 2.198970 8.696942 9.722025 1.106253 7.339018 5.968917 10.390493 11.183964 2.614487 3.158239 4.484939 4.919782 3.105738 2.549446 8.672303 10.674322 9.489410 5.387699 1.785803 1.786996 0.000000 3.494110 2.215065 3.860293 3.829359 3.238581 4.601800 1.021159 6.740735 5.958820 7.197586 2.142080 3.169090 8.274042 2.613181 3.537276 2.110629 2.640117 7.714978 6.359287 6.619681 6.041223 6.429563 7.776423 2.927735 3.510377 4.109066 4.639654 7.981824 8.778440 9.109776 0.000000 5.330145 5.573368 6.823754 6.992646 2.792241 7.979016 3.175530 10.018043 9.335526 10.388925 4.456580 4.884268 11.310762 5.659088 6.890768 2.153745 1.103842 11.000412 9.515207 10.008091 9.378196 9.535746 11.021572 4.729717 4.352428 5.912211 7.945460 10.877304 11.720721 12.209554 3.390798 0.000000 6.192908 5.313787 6.693319 6.577510 2.753459 7.656384 3.211099 9.378845 8.956114 9.681135 4.475126 5.374905 10.405349 5.517882 6.541081 2.151092 1.103364 10.368619 8.744487 9.745519 9.059259 8.823861 10.438228 4.475342 5.012312 6.296871 7.682014 9.843023 10.793266 11.321225 3.432166 1.776366 0.000000 5.201244 4.366355 6.092533 5.402670 3.369607 6.706594 2.578578 8.589728 7.959151 9.120405 4.038929 4.887586 10.015445 4.841818 5.492848 2.205915 1.103071 9.518287 8.008133 8.732651 7.904242 8.368208 9.824327 4.475850 4.749794 5.923290 6.858365 9.536432 10.540594 10.844509 2.304052 1.795299 1.796633 0.000000 1.386795 3.756941 3.060189 5.443172 5.558453 4.546349 4.070596 7.017084 5.741566 7.218128 3.276588 2.464558 8.671318 3.069121 4.536185 5.172492 6.238796 7.868224 7.295470 5.680763 6.032486 6.553109 7.195342 4.165321 3.344468 2.546018 4.032166 8.912167 9.008092 9.402564 4.134456 6.523365 7.175293 6.158495 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H18N2O4S</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="-2.766579"
                                 y3="2.474806"
                                 z3="0.471742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.01163"
                                 y3="-0.287778"
                                 z3="0.640747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.272664"
                                 y3="1.147157"
                                 z3="-1.198099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.527592"
                                 y3="-0.890206"
                                 z3="2.283447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.095489"
                                 y3="-1.530563"
                                 z3="-1.419023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.223208"
                                 y3="0.610937"
                                 z3="0.605959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.517164"
                                 y3="-0.835537"
                                 z3="0.12397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.585818"
                                 y3="-0.273626"
                                 z3="0.455174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.621084"
                                 y3="0.765787"
                                 z3="1.070988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.735478"
                                 y3="-0.157917"
                                 z3="-1.07844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.891204"
                                 y3="0.055194"
                                 z3="-0.850626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.680327"
                                 y3="1.377011"
                                 z3="-1.067557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.713696"
                                 y3="-1.203162"
                                 z3="-1.656298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.436057"
                                 y3="0.366935"
                                 z3="-0.511228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.363441"
                                 y3="-0.210213"
                                 z3="1.261355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.610174"
                                 y3="-1.601843"
                                 z3="-0.245167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.180163"
                                 y3="-2.514112"
                                 z3="0.831522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.577246"
                                 y3="-0.13846"
                                 z3="0.933161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.240689"
                                 y3="-1.290164"
                                 z3="0.727428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.942401"
                                 y3="1.790236"
                                 z3="0.806352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.623197"
                                 y3="0.677791"
                                 z3="2.171423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.743615"
                                 y3="-0.280184"
                                 z3="-1.558172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.08746"
                                 y3="0.862258"
                                 z3="-1.336598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.905146"
                                 y3="-0.462354"
                                 z3="-1.834776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.720796"
                                 y3="1.117595"
                                 z3="-1.313472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.239478"
                                 y3="1.955616"
                                 z3="-1.89337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.887304"
                                 y3="1.081069"
                                 z3="-0.248522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.366822"
                                 y3="-2.231087"
                                 z3="-1.441065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.809829"
                                 y3="-1.101397"
                                 z3="-2.752386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.722221"
                                 y3="-1.090347"
                                 z3="-1.215905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.098596"
                                 y3="-0.905281"
                                 z3="1.052788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.223724"
                                 y3="-2.220926"
                                 z3="1.040061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.202386"
                                 y3="-3.549322"
                                 z3="0.450394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.607567"
                                 y3="-2.490044"
                                 z3="1.774029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.554772"
                                 y3="3.117093"
                                 z3="0.266342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.18299999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N2O4S/c1-3-4-5-11-10(15)16-9(14)8(6-17)12-7(2)13/h8,11-12,17H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,8,9,12,16,11,14,15,6,7,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,15.1/rA:35SOO1O1O1NNCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s7;s1s11;s10;s2s3s11;s2s4s6;s5s7;s16;s8;s8;s9;s9;s10;s10;s11;s12;s12;s6;s13;s13;s13;s7;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6272301 0.1726172 0.1623757</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= 10153 NPrTT= 50496 LenC2= 8640 LenP2D= 26948.</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= 214 RedAO= T EigKep= 2.70D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35.</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">-1198.80277016351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1197.86154490634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.941225257171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1198.58281053303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.721265626693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1197.76026759543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.822542937603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.24848269573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.488215100298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.20781941396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040663281767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28008436537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072264951411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28832288234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008238516974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28902038571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000697503364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28910298833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082602626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28911126089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008272552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28930065624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189395351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28929500817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005648064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28930171931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006711138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28930185964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28930189117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28930190548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28930190686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28930190693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.28930190695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1199.28930191</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.194476894341e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.524903798166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.777886296975e+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">Keep J ints in memory in canonical form, NReq=269754527.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158932 IEndB=      158932 NGot=   939524096 MDV=   674738650</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738650 LenY=   674692413</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523528 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="9">Keep J ints in memory in canonical form, NReq=269605986.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.84D+02 4.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.98D+01 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.65D-01 5.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.46D-04 1.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.11D-08 1.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 8.81D-13 7.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.06D-16 1.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.39D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 495 with 108 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 152.47 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">180.975 14.785 136.226 5.195 -4.660 140.214</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">256.836 39.199 227.924 17.689 -28.013 275.101</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">PT2086.199S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T18:14:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-88.08871 -18.84425 -18.80431 -18.77759 -18.73597 -14.05410 -14.03577 -10.07454 -10.07366 -10.00807 -9.98238 -9.95452 -9.94506 -9.90845 -9.90493 -9.90446 -9.89067 -7.69053 -5.71377 -5.70913 -5.69902 -1.05350 -1.00209 -0.95849 -0.95124 -0.88103 -0.85861 -0.74819 -0.73339 -0.69646 -0.67885 -0.66045 -0.63017 -0.59471 -0.57212 -0.56124 -0.54184 -0.53019 -0.51213 -0.47062 -0.45934 -0.44608 -0.43415 -0.42187 -0.41822 -0.41202 -0.40884 -0.40055 -0.39636 -0.39007 -0.38866 -0.36679 -0.36423 -0.35748 -0.35108 -0.34475 -0.34018 -0.33135 -0.31709 -0.31462 -0.30271 -0.29714 -0.29609 -0.29493 -0.27685 -0.26200 -0.24647 -0.22890 -0.21397 -0.20719</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.09450 -0.02861 -0.02673 -0.00282 0.00830 0.01143 0.06072 0.06742 0.07721 0.08595 0.09666 0.10115 0.11121 0.11918 0.12192 0.12656 0.13506 0.13728 0.14012 0.14805 0.15073 0.15831 0.16328 0.16673 0.17248 0.17314 0.18206 0.18614 0.19022 0.19883 0.20367 0.20880 0.22698 0.22739 0.23447 0.24674 0.25804 0.26419 0.26632 0.26995 0.27869 0.28568 0.28800 0.29567 0.30763 0.31059 0.31917 0.33070 0.33902 0.34714 0.35428 0.36358 0.37127 0.37318 0.39110 0.39997 0.40603 0.41215 0.42765 0.44509 0.45487 0.45991 0.47579 0.47901 0.49723 0.50528 0.51642 0.52785 0.54928 0.56569 0.57449 0.59813 0.61548 0.62274 0.64316 0.66114 0.66428 0.67474 0.69176 0.72192 0.72933 0.75389 0.77793 0.79208 0.80315 0.83006 0.83647 0.85204 0.86023 0.86627 0.88698 0.90061 0.91610 0.92809 0.94957 0.96060 0.97716 0.98878 0.99560 1.03021 1.03762 1.05109 1.06690 1.07439 1.08262 1.10259 1.10936 1.12049 1.14124 1.15636 1.15883 1.18974 1.20244 1.23337 1.27143 1.28689 1.35869 1.40789 1.47156 1.61475 1.64388 1.67115 1.68707 5.11810 5.14291 5.14660 7.32401 22.34211 22.35034 22.40824 22.47188 22.56302 22.56957 22.60142 22.60805 22.62750 22.64982 31.43509 31.47933 41.45264 41.49903 41.52242 41.54744 191.54797</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O O N N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.018968 -0.293183 -0.256654 -0.202385 -0.284252 -0.365764 -0.378233 -0.338669 -0.393910 -0.346907 -0.121804 -0.725616 -0.682002 0.224087 0.260484 0.265387 -0.772367 0.204232 0.224747 0.218466 0.252507 0.206692 0.192423 0.298557 0.323276 0.290369 0.381470 0.214353 0.220192 0.209322 0.355110 0.253930 0.254312 0.221906 0.108893</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.089925 -0.293183 -0.256654 -0.202385 -0.284252 0.015706 -0.023122 0.090310 0.077063 0.052208 0.176753 -0.111971 -0.038135 0.224087 0.260484 0.265387 -0.042220</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.61230392e+00 4.43116840e-01 4.80648744e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.80975206e+02 1.47849294e+01 1.36226369e+02 5.19508782e+00 -4.65981352e+00 1.40214398e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">12.1909 22.9409 34.2637 42.5086 46.2773 62.0190 63.8294 68.6764 81.7244 100.6938 114.8776 160.5307 164.0507 191.6981 198.3927 219.5905 227.7008 240.3083 283.5634 292.5319 339.9532 365.5175 410.2999 433.6678 489.0930 521.7260 532.0017 568.5970 604.9121 613.2500 630.3670 662.9807 676.3813 731.8580 741.8096 759.4696 777.3620 781.3486 835.5032 848.5971 859.0576 937.4225 939.8012 951.7668 970.0104 994.0816 1005.6770 1037.7185 1044.5545 1072.9708 1120.0566 1129.5149 1140.6489 1148.2773 1187.5022 1205.2729 1233.5639 1235.1530 1262.2111 1270.6075 1292.6077 1301.5441 1317.6083 1322.1960 1350.5190 1366.1728 1390.4541 1392.7837 1427.9337 1450.2396 1459.6500 1460.9084 1462.3015 1474.0368 1478.1670 1480.9916 1486.0010 1512.9361 1604.5551 1613.2449 1772.3099 2430.5752 2963.2371 2965.9422 2976.9130 2981.7650 3000.2147 3007.7788 3013.6306 3046.1264 3060.1997 3073.5445 3078.1702 3080.4258 3098.6702 3106.3229 3141.1541 3368.5219 3565.2378</array>
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</module>
