<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149568</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
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                        x3="-6.4012"
                        y3="-2.0577"
                        z3="0.8255"/>
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                        x3="4.6390"
                        y3="-1.1865"
                        z3="-1.0072"/>
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                        y3="1.6455"
                        z3="-2.0961"/>
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                        x3="6.6640"
                        y3="-3.1820"
                        z3="1.2851"/>
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                        x3="4.9257"
                        y3="-1.3163"
                        z3="2.4014"/>
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                        id="a6"
                        x3="-7.6671"
                        y3="-2.2176"
                        z3="1.5165"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.3579"
                        y3="-1.9589"
                        z3="-0.6200"/>
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                        x3="-0.9413"
                        y3="1.1916"
                        z3="-1.0357"/>
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                        x3="3.1311"
                        y3="0.9214"
                        z3="-0.0818"/>
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                        x3="-5.5421"
                        y3="-0.7567"
                        z3="1.5574"/>
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                        z3="-0.2911"/>
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                        x3="-3.1146"
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                        z3="1.4396"/>
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                        z3="-1.9831"/>
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                        z3="2.2699"/>
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                        x3="5.9272"
                        y3="-3.4162"
                        z3="1.8753"/>
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                        id="a53"
                        x3="-5.2934"
                        y3="-3.4437"
                        z3="2.3988"/>
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                        x3="-5.8490"
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                        id="a56"
                        x3="-3.7293"
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                        z3="-2.9909"/>
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                        id="a57"
                        x3="-4.5786"
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                        z3="-1.4399"/>
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                        id="a58"
                        x3="-2.7973"
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                        z3="-1.4785"/>
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                        id="a59"
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                        y3="-0.5897"
                        z3="3.0267"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a59" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
               </bondArray>
               <formula concise="C 24 H 25 N 3 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">458.33829999999966</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/C24H25N3O6S/c1-32-22-12-15(27-34(2,30)31)10-11-20(22)26-23-17-6-3-4-8-19(17)25-24-18(23)7-5-9-21(24)33-14-16(29)13-28/h3-12,16,26-29H,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,27,29,22,19,17,21,20,31,25,30,32,24,28,26,13,12,15,18,16,23,11,14,9,8,10,5,4,6,7,3,2,1/E:(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,30.1,31.1/rA:59SOOOOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s8;s11;s11;s9s12;s9s13;s2s14;s12;s8;s13;s16;s15;s17s20;s3s18;s2;s18;s4s24;s19;s10;s21s27;s23s28;s25s28;s5s26;s1;s3;s8;s17;s19;s20;s21;s22;s24;s24;s25;s26;s27;s29;s30;s31;s32;s32;s10;s4;s33;s33;s33;s34;s34;s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-29843.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=000149568.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149568</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="59">0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 2 2 3 3 4 4 5 5 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">6 7 10 33 16 24 23 34 26 52 32 59 11 18 35 14 15 28 51 12 13 14 17 15 19 16 21 20 22 36 23 25 27 37 22 38 29 39 40 30 26 41 42 31 43 32 44 29 45 30 31 46 47 48 49 50 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4511 1.4495 1.7223 1.7789 1.3672 1.4241 1.3632 1.4258 1.4296 0.9727 1.4237 0.9723 1.4212 1.4011 1.0158 1.347 1.3471 1.4276 1.0288 1.3985 1.3985 1.4052 1.4058 1.4051 1.4058 1.3925 1.3924 1.3971 1.3917 1.0869 1.4004 1.4001 1.3918 1.0867 1.3889 1.0865 1.3972 1.0886 1.0857 1.3949 1.5244 1.0987 1.0971 1.3949 1.087 1.5231 1.0949 1.389 1.0857 1.3948 1.3949 1.0861 1.0874 1.087 1.0938 1.095 1.0916 1.0924 1.0912 1.0934 1.0945 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">6 6 6 7 7 10 16 23 26 32 11 11 18 14 1 1 28 8 8 12 11 11 14 11 11 15 9 9 12 9 9 13 2 2 14 12 12 22 8 8 23 13 13 27 16 16 22 15 15 29 17 17 20 3 3 18 2 2 2 26 26 41 18 18 31 4 4 4 24 24 32 19 19 29 10 10 30 21 21 27 23 23 28 25 25 28 5 5 5 26 26 49 1 1 1 53 53 54 3 3 3 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">7 10 33 10 33 33 24 34 52 59 18 35 35 15 28 51 51 12 13 13 14 17 17 15 19 19 12 16 16 13 21 21 14 20 20 22 36 36 23 25 25 27 37 37 22 38 38 29 39 39 20 40 40 18 30 30 26 41 42 41 42 42 31 43 43 24 32 44 32 44 44 29 45 45 30 31 31 27 46 46 28 47 47 28 48 48 26 49 50 49 50 50 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">120.5611 108.4234 106.861 110.9399 107.8696 100.1713 116.8529 116.994 107.8545 107.0123 132.3067 112.784 114.8778 120.0901 118.1997 115.091 113.9069 119.7105 119.7182 120.5713 117.7773 121.7817 120.441 117.7761 121.7775 120.4464 121.8924 120.0643 118.0432 121.8928 120.0594 118.0479 120.0505 118.2874 121.6621 120.3835 122.0216 117.5941 120.997 119.764 119.239 120.3829 122.0273 117.5893 119.9593 120.8874 119.1503 121.6576 119.7523 118.5901 119.5109 120.2293 120.2594 120.5204 119.1066 120.373 109.8324 111.4476 109.0653 110.6388 109.1151 106.6562 120.389 121.3392 118.2717 108.7234 107.9752 108.6223 111.4494 110.5476 109.4414 119.5019 120.2413 120.2567 120.0177 119.9811 120.0012 119.9634 119.9302 120.1065 120.0054 119.5321 120.4583 119.9924 119.3795 120.6281 108.941 109.1628 107.4374 112.0127 110.2313 108.9424 109.0457 107.8725 109.348 109.7083 111.2001 109.5995 108.2431 110.4137 110.899 108.6132 108.5958 110.0082</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="145">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">6 6 7 7 33 33 6 6 6 7 7 7 10 10 10 24 24 16 16 16 34 34 23 23 23 52 52 52 59 59 59 18 18 35 35 11 11 35 35 15 15 14 14 1 1 51 51 8 8 13 13 8 8 12 12 11 11 17 17 11 11 14 14 11 11 19 19 11 11 15 15 9 9 12 12 9 9 13 13 2 2 14 14 12 12 36 36 8 8 25 25 8 8 23 23 13 13 37 37 16 16 38 38 15 15 39 39 3 3 18 18 2 2 2 41 41 41 42 42 42 18 18 43 43 4 4 4 24 24 24 44 44 44 19 19 45 45 10 10 31 31 10 10 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 16 16 24 24 24 23 23 34 34 34 26 26 26 32 32 32 11 11 11 11 18 18 18 18 14 14 15 15 28 28 28 28 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 19 19 19 19 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 22 22 22 22 29 29 29 29 30 30 30 30 26 26 26 26 26 26 26 26 26 31 31 31 31 32 32 32 32 32 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">28 51 28 51 28 51 53 54 55 53 54 55 53 54 55 14 20 26 41 42 18 30 56 57 58 24 32 44 26 49 50 12 13 12 13 23 25 23 25 12 16 13 21 30 31 30 31 14 17 14 17 15 19 15 19 9 16 9 16 22 36 22 36 9 21 9 21 27 37 27 37 2 20 2 20 29 39 29 39 22 38 22 38 20 40 20 40 3 30 3 30 31 43 31 43 29 45 29 45 17 40 17 40 27 46 27 46 28 47 28 47 4 32 44 4 32 44 4 32 44 28 48 28 48 5 49 50 5 49 50 5 49 50 21 46 21 46 23 47 23 47 25 48 25 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">-169.0266 51.614 -34.496 -173.8555 79.2354 -60.1241 -55.8184 63.2708 -177.6003 173.1905 -67.7202 51.4087 57.1286 176.2179 -64.6532 120.0327 -60.0042 -151.9272 -28.9528 88.5374 -90.0141 90.0114 178.1369 -63.0952 59.1065 -61.8239 59.2331 177.8258 -179.9601 -57.3601 60.633 90.0334 -89.9474 -87.7752 92.244 179.9589 -0.0526 -2.2682 177.7203 0.0044 -179.9765 -0.0263 179.9629 70.6362 -109.3583 -149.545 30.4606 179.9987 -0.0187 -0.0207 179.9619 179.9811 0.0027 0.0005 -179.9779 0.0188 -179.9999 -179.964 0.0173 -179.9853 0.3409 -0.0032 -179.677 0.0237 -179.9657 -179.9977 0.0129 179.9499 -0.3117 -0.0279 179.7105 -0.075 179.9631 179.9433 -0.0186 -179.9693 -0.0247 0.0203 179.9648 -179.957 -0.5983 0.0055 179.3642 -0.0103 -179.7937 179.6777 -0.1057 -0.0013 179.9729 -179.9899 -0.0157 -179.9901 -0.0132 -0.0014 179.9755 0.0093 179.9533 -179.7404 0.2036 0.0092 179.7925 -179.3607 0.4227 -0.039 179.9928 -179.9841 0.0476 -179.9987 -0.7398 0.0267 179.2856 178.6741 59.7755 -62.1742 55.2245 -63.6741 174.3762 -61.8208 179.2805 57.3308 0.0075 179.9275 -179.9701 -0.0502 -60.5427 178.5885 57.111 58.8014 -62.0674 176.4551 -178.6114 60.5198 -60.9577 0.0235 179.9916 -179.9205 0.0477 179.9851 0.7331 -0.0205 -179.2725 179.9979 0.0789 0.0034 -179.9155</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">321</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 33411 NPrTT= 170441 LenC2= 25182 LenP2D= 74413.</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= 398 RedAO= T EigKep= 3.27D-04 NBF= 398</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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 23 out of a maximum of 321</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="311">3.08312 3.09329 4.08529 3.66496 2.62129 2.78974 2.65465 2.77887 2.77085 1.88281 2.80047 1.86519 2.68118 2.63862 1.93926 2.57654 2.59167 2.64877 1.97070 2.70785 2.70397 2.75973 2.71665 2.75793 2.71890 2.75717 2.71928 2.64355 2.62997 2.06793 2.72225 2.68782 2.63171 2.06642 2.70290 2.06591 2.62921 2.06768 2.07009 2.63656 2.90837 2.09368 2.09111 2.65248 2.06549 2.90034 2.08380 2.71545 2.07010 2.70863 2.70394 2.07001 2.06355 2.07323 2.08989 2.09344 2.07610 2.07678 2.07645 2.07759 2.08930 2.08938 2.10990 1.90415 1.86696 1.82822 1.83229 1.91701 2.06429 2.04676 1.84614 1.92663 2.24524 2.04821 1.98039 2.05971 1.93913 1.75283 1.96541 2.06104 2.13212 2.08841 2.05318 2.14273 2.08710 2.05036 2.16345 2.06828 2.15571 2.06506 2.06227 2.15670 2.04882 2.07718 2.00779 2.17200 2.10339 2.09553 2.09632 2.09078 2.03440 2.18065 2.06707 2.10736 2.08572 2.09004 2.09593 2.10776 2.07942 2.10912 2.04028 2.13355 2.12107 2.09088 2.07120 1.98050 2.18511 2.11756 1.85016 1.91965 1.93033 1.93003 1.91184 1.92081 2.10285 2.08451 2.09557 1.89587 1.92567 1.86178 1.95746 1.90729 1.91317 2.10661 2.09049 2.08604 2.03743 2.17017 2.07558 2.09566 2.10010 2.08723 2.09238 2.13639 2.05428 2.10857 2.08785 2.08647 1.82192 1.94787 1.92698 1.91872 1.91433 1.93108 1.86296 1.83159 1.86158 1.96103 1.97640 1.95848 1.83712 1.93358 1.92986 1.92731 1.91931 1.91554 3.05546 0.97251 -0.94545 -3.02841 1.01425 -1.06871 -0.83356 1.25095 -2.95132 -3.09533 -1.01082 1.07010 1.23081 -2.96787 -0.88696 3.10851 -0.03499 3.13327 -1.06299 1.06232 3.07695 -0.05708 -3.06594 -0.98248 1.14524 -1.48172 0.67058 2.74743 3.06939 -1.14214 1.01332 2.22139 -0.98139 -0.76302 2.31739 3.11730 -0.07471 -0.17645 2.91473 -0.04637 3.11391 -0.00928 -3.11693 1.24952 -1.89470 -3.08285 0.05611 3.08307 -0.07844 0.00108 3.12275 -3.13007 -0.03966 -0.05059 3.03982 0.05078 -3.10947 -3.07155 0.05138 3.12379 -0.05388 -0.03810 3.06742 0.05762 -3.11844 -3.03566 0.07146 3.14047 -0.01348 -0.05280 3.07643 -0.04911 3.09431 3.11016 -0.02961 3.06899 -0.05008 -0.04026 3.12385 3.13755 0.00920 -0.00605 -3.13440 0.00165 3.13304 -3.10399 0.02740 0.01138 -3.13746 -3.08322 0.05113 -3.09562 0.02126 -0.00531 3.11157 0.00162 3.13336 -3.12758 0.00416 0.02090 -3.11061 -3.13372 0.01796 -0.01131 -3.13183 3.10654 -0.01399 3.09396 -0.02976 -0.03951 3.11996 -3.05876 1.09132 -1.03389 1.14431 -0.98879 -3.11401 -0.97563 -3.10873 1.04924 -0.05127 3.11680 3.11519 0.00008 -0.89414 -2.98553 1.17059 1.22191 -0.86948 -2.99654 -2.93943 1.25236 -0.87470 0.03153 -3.13097 -3.10023 0.02046 3.12192 -0.03672 -0.01719 3.10735 -3.07616 0.03898 0.06275 -3.10530</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">0.000050 0.000010 0.008841 0.001626</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.324315e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 2 2 3 3 4 4 5 5 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">6 7 10 33 16 24 23 34 26 52 32 59 11 18 35 14 15 28 51 12 13 14 17 15 19 16 21 20 22 36 23 25 27 37 22 38 29 39 40 30 26 41 42 31 43 32 44 29 45 30 31 46 47 48 49 50 53 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.6315 1.6369 2.1619 1.9395 1.3871 1.4763 1.4048 1.4705 1.4663 0.9963 1.482 0.987 1.4188 1.3963 1.0262 1.3635 1.3715 1.4016 1.0428 1.433 1.4309 1.4604 1.4376 1.4594 1.4388 1.459 1.439 1.3989 1.3917 1.0943 1.4405 1.4224 1.3926 1.0935 1.4303 1.0932 1.3913 1.0942 1.0954 1.3952 1.539 1.1079 1.1066 1.4036 1.093 1.5348 1.1027 1.437 1.0954 1.4334 1.4309 1.0954 1.092 1.0971 1.1059 1.1078 1.0986 1.099 1.0988 1.0994 1.1056 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">6 6 6 7 7 10 16 23 26 32 11 11 18 14 1 1 28 8 8 12 11 11 14 11 11 15 9 9 12 9 9 13 2 2 14 12 12 22 8 8 23 13 13 27 16 16 22 15 15 29 17 17 20 3 3 18 2 2 2 26 26 41 18 18 31 4 4 4 24 24 32 19 19 29 10 10 30 21 21 27 23 23 28 25 25 28 5 5 5 26 26 49 1 1 1 53 53 54 3 3 3 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">7 10 33 10 33 33 24 34 52 59 18 35 35 15 28 51 51 12 13 13 14 17 17 15 19 19 12 16 16 13 21 21 14 20 20 22 36 36 23 25 25 27 37 37 22 38 38 29 39 39 20 40 40 18 30 30 26 41 42 41 42 42 31 43 43 24 32 44 32 44 44 29 45 45 30 31 31 27 46 46 28 47 47 28 48 48 26 49 50 49 50 50 53 54 55 54 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">120.892 109.0844 106.9706 104.7447 104.9782 109.8603 118.2744 117.2709 105.7796 110.3799 128.6549 117.3495 113.4705 118.0122 111.1277 100.4351 112.6217 118.0807 122.1715 119.6556 117.6412 122.7677 119.5813 117.4758 123.9597 118.5016 123.5114 118.319 118.1613 123.5723 117.3844 119.0153 115.0377 124.4485 120.5137 120.0643 120.1093 119.7943 116.5672 124.9374 118.434 120.7434 119.5071 119.7457 120.0883 120.7677 119.1398 120.844 116.8982 122.2446 121.5284 119.7981 118.671 113.4713 125.1984 121.3288 106.0025 109.987 110.5951 110.5817 109.5464 110.0585 120.4847 119.4317 120.0685 108.6291 110.3312 106.6711 112.1527 109.2779 109.6192 120.701 119.7763 119.5203 116.7379 124.3428 118.9191 120.0708 120.3294 119.5888 119.8849 122.4109 117.6966 120.813 119.6267 119.543 104.3869 111.5986 110.4067 109.9407 109.6807 110.6473 106.7363 104.9424 106.6576 112.3636 113.2397 112.213 105.2563 110.7883 110.5695 110.4225 109.9722 109.7563</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="144">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">6 6 7 7 33 33 6 6 6 7 7 7 10 10 10 24 24 16 16 16 34 34 23 23 23 52 52 52 59 59 59 18 18 35 35 11 11 35 35 15 15 14 14 1 1 51 51 8 8 13 13 8 8 12 12 11 11 17 17 11 11 14 14 11 11 19 19 11 11 15 15 9 9 12 12 9 9 13 13 2 2 14 14 12 12 36 36 8 8 25 25 8 8 23 23 13 13 37 37 16 16 38 38 15 15 39 39 3 3 18 18 2 2 2 41 41 41 42 42 42 18 18 43 43 4 4 4 24 24 24 44 44 44 19 19 45 45 10 10 31 31 10 10 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 16 16 24 24 24 23 23 34 34 34 26 26 26 32 32 32 11 11 11 11 18 18 18 18 14 14 15 15 28 28 28 28 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 19 19 19 19 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 22 22 22 22 29 29 29 29 30 30 30 30 26 26 26 26 26 26 26 26 26 31 31 31 31 32 32 32 32 32 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">28 51 28 51 28 51 53 54 55 53 54 55 53 54 55 14 20 26 41 42 18 30 56 57 58 24 32 44 26 49 50 12 13 12 13 23 25 23 25 12 16 13 21 30 31 30 31 14 17 14 17 15 19 15 19 9 16 9 16 22 36 22 36 9 21 9 21 27 37 27 37 2 20 2 20 29 39 29 39 22 38 22 38 20 40 20 40 3 30 3 30 31 43 31 43 29 45 29 45 17 40 17 40 27 46 27 46 28 47 28 47 4 32 44 4 32 44 4 32 44 28 48 28 48 5 49 50 5 49 50 5 49 50 21 46 21 46 23 47 23 47 25 48 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">175.066 55.6948 -54.1784 -173.5496 58.1067 -61.2645 -47.6946 71.7426 -169.0304 -177.2869 -57.8497 61.3773 70.5798 -169.9831 -50.7561 178.1126 -1.9889 179.5199 -60.9117 60.8612 176.3329 -3.228 -175.6854 -56.3174 65.5963 -84.8624 38.4545 157.4505 175.793 -65.5065 57.9926 127.3393 -56.1668 -43.74 132.7539 178.5284 -4.3758 -10.1076 166.9882 -2.6597 178.4111 -0.533 -178.586 71.5833 -108.5794 -176.6158 3.2215 176.6464 -4.5 0.0614 178.915 -179.342 -2.2783 -2.9017 174.162 2.9133 -178.1559 -175.9782 2.9526 178.9806 -3.0862 -2.1872 175.746 3.3058 -178.6711 -173.9231 4.1 179.9361 -0.7709 -3.0283 176.2647 -2.8141 177.2831 178.1986 -1.7042 175.8342 -2.8734 -2.3109 178.9815 179.7628 0.5219 -0.3439 -179.5848 0.0931 179.5048 -177.8467 1.565 0.646 -179.7741 -176.6468 2.9332 -177.3507 1.2359 -0.3047 178.282 0.0923 179.5273 -179.199 0.2359 1.1994 -178.2187 -179.5474 1.0345 -0.6477 -179.44 177.9895 -0.8027 177.2577 -1.7168 -2.2709 178.7547 -175.2537 62.5295 -59.2373 65.5684 -56.6484 -178.4152 -55.9039 -178.1207 60.1125 -2.9368 178.584 178.4856 0.0064 -51.2424 -171.0652 67.0551 70.0006 -49.8221 -171.7018 -168.428 71.7493 -50.1304 1.809 -179.3898 -177.6274 1.1738 178.8689 -2.1089 -0.9776 178.0446 -176.2429 2.2375 3.5911</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.4012"
                                 y3="-2.0577"
                                 z3="0.8255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.6390"
                                 y3="-1.1865"
                                 z3="-1.0072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.5084"
                                 y3="1.6455"
                                 z3="-2.0961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.6640"
                                 y3="-3.1820"
                                 z3="1.2851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.9257"
                                 y3="-1.3163"
                                 z3="2.4014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.6671"
                                 y3="-2.2176"
                                 z3="1.5165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.3579"
                                 y3="-1.9589"
                                 z3="-0.6200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.9413"
                                 y3="1.1916"
                                 z3="-1.0357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.1311"
                                 y3="0.9214"
                                 z3="-0.0818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.5421"
                                 y3="-0.7567"
                                 z3="1.5574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.4396"
                                 y3="1.1001"
                                 z3="-0.7123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.1932"
                                 y3="0.0228"
                                 z3="-1.1890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.0330"
                                 y3="2.0879"
                                 z3="0.0802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.5546"
                                 y3="-0.0273"
                                 z3="-0.8447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4005"
                                 y3="1.9568"
                                 z3="0.3752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.3102"
                                 y3="-1.0976"
                                 z3="-1.3164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.6227"
                                 y3="-0.9845"
                                 z3="-1.9866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0930"
                                 y3="0.7114"
                                 z3="-0.3984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.2995"
                                 y3="3.1812"
                                 z3="0.5732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.7464"
                                 y3="-2.1003"
                                 z3="-2.1092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.9969"
                                 y3="2.9367"
                                 z3="1.1644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.3999"
                                 y3="-2.0440"
                                 z3="-2.4451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.3649"
                                 y3="0.9439"
                                 z3="-0.9362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.0564"
                                 y3="-2.3434"
                                 z3="-0.2893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.9767"
                                 y3="-0.0127"
                                 z3="0.7943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.2844"
                                 y3="-2.0149"
                                 z3="0.5520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.9193"
                                 y3="4.1472"
                                 z3="1.3604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.3777"
                                 y3="-0.2609"
                                 z3="0.8968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.2708"
                                 y3="4.0242"
                                 z3="1.6566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.5028"
                                 y3="0.4593"
                                 z3="-0.2911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.1146"
                                 y3="-0.4970"
                                 z3="1.4396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.9928"
                                 y3="-0.9050"
                                 z3="1.5534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.3724"
                                 y3="-3.4256"
                                 z3="1.3102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.6600"
                                 y3="3.0587"
                                 z3="-1.9831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.1086"
                                 y3="1.6750"
                                 z3="-1.9133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.4258"
                                 y3="-0.9686"
                                 z3="-2.2725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.7577"
                                 y3="3.3104"
                                 z3="0.3572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.3501"
                                 y3="-2.9245"
                                 z3="-2.4790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.0547"
                                 y3="2.8623"
                                 z3="1.4105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.9575"
                                 y3="-2.8188"
                                 z3="-3.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.2484"
                                 y3="-2.7375"
                                 z3="0.3423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.3119"
                                 y3="-3.1357"
                                 z3="-1.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.0065"
                                 y3="-0.2133"
                                 z3="1.2416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.1208"
                                 y3="-1.7171"
                                 z3="-0.0888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.3508"
                                 y3="4.9910"
                                 z3="1.7393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.7644"
                                 y3="4.7724"
                                 z3="2.2699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.4845"
                                 y3="0.6578"
                                 z3="-0.7146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.0052"
                                 y3="-1.0582"
                                 z3="2.3641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.7182"
                                 y3="0.0313"
                                 z3="1.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.8672"
                                 y3="-0.7286"
                                 z3="2.1884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.4474"
                                 y3="-0.8170"
                                 z3="2.5801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.9272"
                                 y3="-3.4162"
                                 z3="1.8753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.2934"
                                 y3="-3.4437"
                                 z3="2.3988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.8490"
                                 y3="-4.3441"
                                 z3="0.9601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.3908"
                                 y3="-3.3223"
                                 z3="0.8450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.7293"
                                 y3="3.4772"
                                 z3="-2.9909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.5786"
                                 y3="3.3019"
                                 z3="-1.4399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.7973"
                                 y3="3.5048"
                                 z3="-1.4785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.7630"
                                 y3="-0.5897"
                                 z3="3.0267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a59" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a51" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 25 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">458.33829999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H25N3O6S/c1-32-22-12-15(27-34(2,30)31)10-11-20(22)26-23-17-6-3-4-8-19(17)25-24-18(23)7-5-9-21(24)33-14-16(29)13-28/h3-12,16,26-29H,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,33,27,29,22,19,17,21,20,31,25,30,32,24,28,26,13,12,15,18,16,23,11,14,9,8,10,5,4,6,7,3,2,1/E:(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,30.1,31.1/rA:59SOOOOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;s1;s8;s11;s11;s9s12;s9s13;s2s14;s12;s8;s13;s16;s15;s17s20;s3s18;s2;s18;s4s24;s19;s10;s21s27;s23s28;s25s28;s5s26;s1;s3;s8;s17;s19;s20;s21;s22;s24;s24;s25;s26;s27;s29;s30;s31;s32;s32;s10;s4;s33;s33;s33;s34;s34;s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1749356 0.0528124 0.0470553</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="271">-0.12100 -0.05634 -0.04713 -0.04337 -0.03902 -0.01648 -0.00096 0.00338 0.02725 0.03179 0.03710 0.04626 0.05383 0.06024 0.06833 0.07784 0.08377 0.08622 0.09302 0.09363 0.09519 0.10478 0.10926 0.11699 0.11985 0.12094 0.12330 0.12415 0.12999 0.13262 0.13738 0.13968 0.14338 0.14878 0.15007 0.15165 0.15511 0.16019 0.16581 0.17284 0.17497 0.17951 0.18574 0.18902 0.19317 0.19537 0.20087 0.20660 0.20976 0.21131 0.21318 0.21800 0.22467 0.22524 0.22724 0.22893 0.23411 0.23630 0.23802 0.24291 0.24599 0.25067 0.25299 0.25684 0.26089 0.26277 0.26969 0.27901 0.28005 0.28784 0.29023 0.29410 0.30028 0.30635 0.31099 0.31754 0.32667 0.32802 0.33115 0.33254 0.33997 0.34794 0.35078 0.35234 0.35594 0.35900 0.36425 0.36806 0.37038 0.37286 0.37489 0.37780 0.37970 0.38415 0.39025 0.39150 0.39551 0.39846 0.40301 0.40581 0.40816 0.41127 0.41497 0.41676 0.42322 0.43039 0.43365 0.43627 0.44427 0.44989 0.45332 0.46035 0.46676 0.47004 0.47969 0.48460 0.49170 0.49641 0.50304 0.51330 0.52211 0.52549 0.54019 0.54852 0.55244 0.55794 0.56339 0.56925 0.57952 0.58442 0.58936 0.59986 0.60501 0.61010 0.61481 0.61800 0.62331 0.63494 0.63950 0.64221 0.64593 0.65052 0.65424 0.66260 0.66376 0.67654 0.68132 0.68908 0.70722 0.71760 0.72056 0.72953 0.73658 0.74116 0.74837 0.76004 0.76469 0.77070 0.77887 0.79915 0.81240 0.81474 0.82113 0.83025 0.83651 0.84530 0.84903 0.85121 0.86468 0.87304 0.87760 0.88609 0.89861 0.91148 0.91268 0.91692 0.92175 0.93852 0.94251 0.94949 0.95349 0.95899 0.97069 0.97802 0.98183 0.98641 0.98815 1.00308 1.00384 1.02064 1.02712 1.04829 1.05572 1.06019 1.06090 1.07358 1.08638 1.08846 1.09085 1.09799 1.10242 1.12620 1.13240 1.14511 1.15047 1.16531 1.17123 1.17368 1.18646 1.18873 1.20060 1.20629 1.22987 1.23234 1.24360 1.28178 1.30329 1.33141 1.33735 1.36352 1.36856 1.40262 1.45784 1.48208 1.51295 1.54626 1.55239 1.60391 1.64809 1.69317 1.72099 1.74960 1.80228 5.03776 5.07636 5.14245 7.31402 22.25971 22.31825 22.44123 22.47116 22.50809 22.51380 22.53335 22.55147 22.56128 22.57572 22.58216 22.59546 22.60068 22.63466 22.63753 22.66658 22.68736 22.69085 22.71446 22.72289 22.77266 22.80196 22.80665 22.84363 31.50465 31.58235 31.58979 41.48597 41.51292 41.51423 41.51973 41.55941 41.58249 191.56265</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="398">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="398">-88.33099 -18.78756 -18.78005 -18.76188 -18.75705 -18.75427 -18.74992 -14.02852 -14.02636 -14.00125 -9.96799 -9.96775 -9.96214 -9.96003 -9.95292 -9.95010 -9.94903 -9.94900 -9.94768 -9.94582 -9.93211 -9.93095 -9.92965 -9.92953 -9.92112 -9.92049 -9.91965 -9.91753 -9.91494 -9.91458 -9.91396 -9.91095 -9.91037 -9.90789 -7.93213 -5.95209 -5.94936 -5.94729 -1.09191 -0.99422 -0.98887 -0.96892 -0.95755 -0.93428 -0.90133 -0.87834 -0.87476 -0.80840 -0.79496 -0.78161 -0.74702 -0.73196 -0.71752 -0.70812 -0.70262 -0.69334 -0.68055 -0.66640 -0.64550 -0.63116 -0.62395 -0.60263 -0.59255 -0.57492 -0.56563 -0.55884 -0.54778 -0.53862 -0.51931 -0.51369 -0.51149 -0.50473 -0.49352 -0.49214 -0.47454 -0.46048 -0.45408 -0.45087 -0.44858 -0.44340 -0.44065 -0.43454 -0.42977 -0.42782 -0.42563 -0.42442 -0.41609 -0.40897 -0.40521 -0.40212 -0.40007 -0.39783 -0.39664 -0.39311 -0.38456 -0.37867 -0.36737 -0.36013 -0.35657 -0.35513 -0.34688 -0.34304 -0.34177 -0.33046 -0.32440 -0.31068 -0.30810 -0.30644 -0.30059 -0.29327 -0.28686 -0.28311 -0.27353 -0.26761 -0.25887 -0.25635 -0.25088 -0.24781 -0.24254 -0.23572 -0.22963 -0.22699 -0.21996 -0.21619 -0.20913 -0.19174 -0.17867 -0.12100 -0.05634 -0.04713 -0.04337 -0.03902 -0.01648 -0.00096 0.00338 0.02725 0.03179 0.03710 0.04626 0.05383 0.06024 0.06833 0.07784 0.08377 0.08622 0.09302 0.09363 0.09519 0.10478 0.10926 0.11699 0.11985 0.12094 0.12330 0.12415 0.12999 0.13262 0.13738 0.13968 0.14338 0.14878 0.15007 0.15165 0.15511 0.16019 0.16581 0.17284 0.17497 0.17951 0.18574 0.18902 0.19317 0.19537 0.20087 0.20660 0.20976 0.21131 0.21318 0.21800 0.22467 0.22524 0.22724 0.22893 0.23411 0.23630 0.23802 0.24291 0.24599 0.25067 0.25299 0.25684 0.26089 0.26277 0.26969 0.27901 0.28005 0.28784 0.29023 0.29410 0.30028 0.30635 0.31099 0.31754 0.32667 0.32802 0.33115 0.33254 0.33997 0.34794 0.35078 0.35234 0.35594 0.35900 0.36425 0.36806 0.37038 0.37286 0.37489 0.37780 0.37970 0.38415 0.39025 0.39150 0.39551 0.39846 0.40301 0.40581 0.40816 0.41127 0.41497 0.41676 0.42322 0.43039 0.43365 0.43627 0.44427 0.44989 0.45332 0.46035 0.46676 0.47004 0.47969 0.48460 0.49170 0.49641 0.50304 0.51330 0.52211 0.52549 0.54019 0.54852 0.55244 0.55794 0.56339 0.56925 0.57952 0.58442 0.58936 0.59986 0.60501 0.61010 0.61481 0.61800 0.62331 0.63494 0.63950 0.64221 0.64593 0.65052 0.65424 0.66260 0.66376 0.67654 0.68132 0.68908 0.70722 0.71760 0.72056 0.72953 0.73658 0.74116 0.74837 0.76004 0.76469 0.77070 0.77887 0.79915 0.81240 0.81474 0.82113 0.83025 0.83651 0.84530 0.84903 0.85121 0.86468 0.87304 0.87760 0.88609 0.89861 0.91148 0.91268 0.91692 0.92175 0.93852 0.94251 0.94949 0.95349 0.95899 0.97069 0.97802 0.98183 0.98641 0.98815 1.00308 1.00384 1.02064 1.02712 1.04829 1.05572 1.06019 1.06090 1.07358 1.08638 1.08846 1.09085 1.09799 1.10242 1.12620 1.13240 1.14511 1.15047 1.16531 1.17123 1.17368 1.18646 1.18873 1.20060 1.20629 1.22987 1.23234 1.24360 1.28178 1.30329 1.33141 1.33735 1.36352 1.36856 1.40262 1.45784 1.48208 1.51295 1.54626 1.55239 1.60391 1.64809 1.69317 1.72099 1.74960 1.80228 5.03776 5.07636 5.14245 7.31402 22.25971 22.31825 22.44123 22.47116 22.50809 22.51380 22.53335 22.55147 22.56128 22.57572 22.58216 22.59546 22.60068 22.63466 22.63753 22.66658 22.68736 22.69085 22.71446 22.72289 22.77266 22.80196 22.80665 22.84363 31.50465 31.58235 31.58979 41.48597 41.51292 41.51423 41.51973 41.55941 41.58249 191.56265</array>
                     <matrix cols="398"
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                                 x3="1.239325"
                                 y3="-0.086651"
                                 z3="-0.836364">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.773341"
                                 y3="1.837948"
                                 z3="0.649791">
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.602853"
                                 y3="-0.07807"
                                 z3="-0.313521">
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.141705"
                                 y3="1.703427"
                                 z3="1.139045">
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.552122"
                                 y3="-1.047573"
                                 z3="-0.849901">
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.856823"
                                 y3="-1.077879"
                                 z3="-1.804776">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.20747"
                                 y3="0.912004"
                                 z3="-0.223368">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.022974"
                                 y3="2.935528"
                                 z3="1.130751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.148443"
                                 y3="-1.979516"
                                 z3="-1.811918">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.61533"
                                 y3="2.614731"
                                 z3="2.146958">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.794601"
                                 y3="-1.993355"
                                 z3="-2.27313">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.3850"
                                 y3="1.00828"
                                 z3="-1.047556">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.845713"
                                 y3="-1.93112"
                                 z3="-0.798333">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.37431"
                                 y3="0.734767"
                                 z3="1.178009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.151717"
                                 y3="-1.5682"
                                 z3="-0.069475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.478432"
                                 y3="3.812437"
                                 z3="2.089434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.824284"
                                 y3="0.827983"
                                 z3="0.924754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.80354"
                                 y3="3.641634"
                                 z3="2.618361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.663919"
                                 y3="0.991688"
                                 z3="-0.4902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.659061"
                                 y3="0.662741"
                                 z3="1.738666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.023218"
                                 y3="-1.709868"
                                 z3="1.453313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.258261"
                                 y3="-2.509085"
                                 z3="1.546715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.243975"
                                 y3="1.125869"
                                 z3="-3.344854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.060663"
                                 y3="0.867655"
                                 z3="-1.904713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.179817"
                                 y3="-1.136367"
                                 z3="-2.15037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.028645"
                                 y3="3.08783"
                                 z3="0.729293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.854529"
                                 y3="-2.712157"
                                 z3="-2.211694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.640713"
                                 y3="2.471841"
                                 z3="2.501038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.49641"
                                 y3="-2.751974"
                                 z3="-3.004967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.526407"
                                 y3="-2.959254"
                                 z3="-0.536658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.996093"
                                 y3="-1.847042"
                                 z3="-1.891405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.492201"
                                 y3="0.631407"
                                 z3="1.815087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.434186"
                                 y3="-0.532756"
                                 z3="-0.322469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.138702"
                                 y3="4.647382"
                                 z3="2.438749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.175903"
                                 y3="4.336169"
                                 z3="3.379198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.567697"
                                 y3="1.083474"
                                 z3="-1.096171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.771516"
                                 y3="0.502475"
                                 z3="2.818165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.1161"
                                 y3="-1.18456"
                                 z3="1.805766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.927727"
                                 y3="-1.299419"
                                 z3="1.943837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.175891"
                                 y3="0.777837"
                                 z3="2.456745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.16754"
                                 y3="-3.27248"
                                 z3="-0.041063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.383725"
                                 y3="-2.502431"
                                 z3="2.638133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.753062"
                                 y3="-3.369104"
                                 z3="1.074173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.211056"
                                 y3="-2.406754"
                                 z3="1.230041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.801643"
                                 y3="1.126237"
                                 z3="-4.351366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.878826"
                                 y3="0.231928"
                                 z3="-3.202779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.847724"
                                 y3="2.040298"
                                 z3="-3.19734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="6.911361"
                                 y3="-3.368339"
                                 z3="2.647621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a59" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a51" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 25 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">458.33829999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22N3O4.CH3O2S/c1-29-21-11-14(24)9-10-19(21)26-22-16-5-2-3-7-18(16)25-23-17(22)6-4-8-20(23)30-13-15(28)12-27;1-4(2)3/h2-11,15,24,26-28H,12-13H2,1H3;1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,27,29,22,19,17,21,20,31,25,30,32,24,28,26,13,12,15,18,16,23,11,14,10,9,8,5,4,3,2;33,6,7,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2;2.1,3.1,4.3/rA:59S3OOOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;s8;s11;s11;s9s12;s9s13;s2s14;s12;s8;s13;s16;s15;s17s20;s3s18;s2;s18;s4s24;s19;s10;s21s27;s23s28;s25s28;s5s26;s1;s3;s8;s17;s19;s20;s21;s22;s24;s24;s25;s26;s27;s29;s30;s31;s32;s32;s10;s4;s33;s33;s33;s34;s34;s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2046892 0.0415654 0.0394186</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= 370 371 372 372 372 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 33411 NPrTT= 170441 LenC2= 24006 LenP2D= 70759.</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= 398 RedAO= T EigKep= 3.76D-04 NBF= 398</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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= 353 353 355 356 358 MxSgAt= 59 MxSgA2= 59.</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">-1940.07034498252</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.34483265557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274487673047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.64696674648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.302134090914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1936.97325766401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.673709082466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.40311953507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.429861871051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.81279719702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409677661954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.84684723650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034050039476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86446171023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017614473737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86823897567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003777265436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86899109795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000752122277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86904312172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052023778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86905100844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007886712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86907132559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020317149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86909796685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026641260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86909358994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004376907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86909857933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004989393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86909873712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86909874153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86909874204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86909874215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.86909874218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1940.86909874</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.936117000767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.187063538921e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.332302498152e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      498656 IEndB=      498656 NGot=   939524096 MDV=   939200883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939200883 LenY=   939042038</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.17411379e+00 1.18054814e+00 1.07860099e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095300201 -0.010741927 0.070632927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014392853 0.029489062 0.000768618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006485393 -0.006360476 -0.041255704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023144634 -0.021418446 -0.006932096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022829651 -0.022241216 0.009709311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.154687791 -0.013117632 0.085565409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007419827 0.021225523 -0.175788462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012020925 0.013457279 -0.020984943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030967391 -0.002899130 0.008927141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021957972 0.038993931 0.015940330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022066081 -0.006014269 0.008592229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026993141 0.000342706 -0.007936613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028394817 -0.000758497 -0.007821328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010310024 0.022514972 0.012748940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012355910 -0.012187432 -0.005339082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013547615 -0.039008205 -0.021409909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012302651 -0.020972268 -0.016733919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037514024 -0.000153621 0.004786692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011654063 0.024173813 0.011670955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018267267 -0.000474117 0.005761935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020885591 0.029379079 0.025156127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025062311 0.005657022 -0.003343026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014792816 -0.009917117 0.018359069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006524978 -0.022849458 -0.002479240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759778 -0.006502548 0.013298151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009838898 0.017224368 0.006483593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029441084 -0.000056967 -0.008284574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014363670 -0.002276371 0.007058439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032727326 -0.008140191 0.004160995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004768423 0.004033873 -0.005378943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010351810 -0.003316740 0.004282647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015989899 0.019762130 -0.010747020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023496218 -0.037804162 0.007528295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003840738 0.017157205 -0.000585079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006263714 0.001033514 -0.008052153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005149726 0.005025852 0.002384754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004819812 -0.005110758 -0.003687604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006395853 -0.002662808 0.000099138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004383474 -0.003613490 -0.001704268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003023652 -0.004025584 -0.003663093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004869509 0.001695874 0.006407252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005146357 -0.007758176 -0.003206377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006243206 0.001172479 -0.000811825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004588270 -0.001267472 -0.001427142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004043002 0.004763909 0.001889933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003882967 0.003760703 0.003364188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003137944 0.000503057 -0.002206080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074337 -0.003661524 0.005822122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146276 0.006247404 -0.010704793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014408943 -0.000073285 -0.001146422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008099321 -0.001226682 -0.002057316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011197380 -0.002786050 0.013546853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455118 -0.000447934 0.004997028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001733782 -0.005424853 -0.001550123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005335314 0.001306336 -0.001359073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000385981 -0.000311146 -0.005645250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006132199 0.004164148 0.005554033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006138488 0.006697776 0.006170229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008391678 0.005798536 0.010574122</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.175788462</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024623963</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">-1940.99774059557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99775119128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010595701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99774599691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005194363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99775126310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005266190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99775149504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99775150817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99775151813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99775151896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99775151907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99775151912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1940.99775152</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.932634090601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.155108406283e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.175353586146e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      498656 IEndB=      498656 NGot=   939524096 MDV=   939200883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939200883 LenY=   939042038</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="398">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398</array>
                     <array dataType="xsd:string" dictRef="x:label" size="398">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="398">-88.262096 -18.816243 -18.801425 -18.781534 -18.758282 -18.758079 -18.756732 -14.052322 -14.029560 -14.000558 -9.983589 -9.978002 -9.976982 -9.975424 -9.962622 -9.960322 -9.956118 -9.955829 -9.955590 -9.954801 -9.951825 -9.943382 -9.937115 -9.935967 -9.927375 -9.926086 -9.922837 -9.921106 -9.920109 -9.919386 -9.918870 -9.916535 -9.915399 -9.914257 -7.854568 -5.875020 -5.872833 -5.870486 -0.990831 -0.982348 -0.951227 -0.950376 -0.921936 -0.898772 -0.871924 -0.865700 -0.843419 -0.788820 -0.783720 -0.768255 -0.735623 -0.716748 -0.703629 -0.699426 -0.691746 -0.691173 -0.675841 -0.662911 -0.645991 -0.636277 -0.610603 -0.588577 -0.583791 -0.574892 -0.562456 -0.553128 -0.541014 -0.535546 -0.517394 -0.514403 -0.500390 -0.491573 -0.486422 -0.478546 -0.459542 -0.447886 -0.445172 -0.439570 -0.435893 -0.430313 -0.427120 -0.426430 -0.423272 -0.417116 -0.416343 -0.414831 -0.414274 -0.412075 -0.409066 -0.398923 -0.395474 -0.390639 -0.385612 -0.382609 -0.374967 -0.369980 -0.369033 -0.367332 -0.357727 -0.354672 -0.345754 -0.337565 -0.336145 -0.328192 -0.321492 -0.318279 -0.312313 -0.310443 -0.304611 -0.296851 -0.294493 -0.287114 -0.278899 -0.272670 -0.249778 -0.241461 -0.240979 -0.238072 -0.234806 -0.232161 -0.229727 -0.224826 -0.223804 -0.218160 -0.209331 -0.192672 -0.177249 -0.129673 -0.108509 -0.061039 -0.047763 -0.038602 -0.037335 -0.024003 -0.013587 -0.011756 0.005020 0.010780 0.017177 0.027000 0.037772 0.055939 0.072936 0.082186 0.084507 0.085876 0.086386 0.091581 0.094264 0.095844 0.100785 0.102726 0.110343 0.118549 0.121946 0.124255 0.127131 0.130753 0.133230 0.138322 0.142873 0.145237 0.147101 0.148410 0.152795 0.157877 0.159334 0.161267 0.164053 0.165791 0.170311 0.173639 0.176401 0.188789 0.191737 0.200322 0.203114 0.206055 0.210720 0.212758 0.214050 0.220631 0.221408 0.227925 0.231057 0.235308 0.237335 0.239079 0.244274 0.250399 0.252943 0.255051 0.259436 0.264648 0.270484 0.272187 0.279983 0.288546 0.290821 0.295615 0.301553 0.305016 0.309054 0.314684 0.320256 0.322501 0.324694 0.328242 0.332102 0.336652 0.338824 0.340830 0.343453 0.348109 0.354564 0.358626 0.360743 0.363723 0.367772 0.369881 0.374718 0.379098 0.379946 0.385037 0.386004 0.389505 0.396226 0.401386 0.404625 0.407565 0.412505 0.415821 0.417994 0.423079 0.425706 0.428909 0.434473 0.438103 0.441879 0.447743 0.452521 0.453453 0.456939 0.474242 0.480582 0.487981 0.491188 0.502675 0.509112 0.509529 0.522271 0.525049 0.541597 0.551732 0.559477 0.564211 0.569459 0.576012 0.583258 0.590953 0.593056 0.604034 0.607994 0.612305 0.620938 0.625595 0.631024 0.636719 0.637824 0.640679 0.650943 0.655024 0.666248 0.672916 0.677915 0.680168 0.695308 0.701422 0.713464 0.725065 0.731386 0.738349 0.744316 0.746658 0.758263 0.763244 0.778633 0.782862 0.798159 0.806580 0.810700 0.817857 0.826798 0.838253 0.843683 0.848523 0.861610 0.873775 0.878703 0.888874 0.895521 0.906416 0.913706 0.929856 0.931144 0.938129 0.939609 0.948833 0.952508 0.964978 0.965702 0.975192 0.983479 0.988591 1.001672 1.007207 1.017994 1.028652 1.038488 1.040045 1.047120 1.052549 1.058691 1.064092 1.070855 1.077869 1.097859 1.107436 1.109594 1.120435 1.127869 1.134629 1.146244 1.154226 1.167215 1.180573 1.188834 1.199651 1.221247 1.232871 1.242463 1.277167 1.280833 1.307197 1.334252 1.351041 1.364001 1.375411 1.406764 1.444454 1.459320 1.463916 1.494158 1.518832 1.536208 1.578396 1.608340 1.704057 1.783879 1.818424 5.081951 5.091173 5.123193 7.277216 22.250100 22.309264 22.441963 22.457677 22.502614 22.508377 22.510866 22.543753 22.554616 22.559692 22.567448 22.582199 22.601137 22.624332 22.631564 22.655862 22.676460 22.683267 22.700943 22.706966 22.751001 22.766253 22.768331 22.793693 31.499950 31.540759 31.574674 41.412420 41.439313 41.447263 41.507575 41.541316 41.564987 191.494051</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="398">121.097854 29.116749 29.115499 29.119593 29.118611 29.119506 29.119595 22.044714 22.047828 22.045058 15.954676 15.954969 15.955290 15.954522 15.958240 15.958619 15.955630 15.957496 15.952590 15.959211 15.953356 15.954707 15.952598 15.952583 15.954662 15.954280 15.955303 15.955335 15.955606 15.954049 15.952807 15.954023 15.954239 15.953935 18.404865 17.466614 17.473086 17.476890 2.512495 2.512799 2.457254 2.615636 2.634409 1.866348 1.857629 2.858411 1.834448 1.533299 1.680644 1.626132 1.665727 1.696944 1.700673 1.780051 1.681245 1.682801 1.738990 1.745042 1.701908 1.634273 1.651824 1.578323 1.888742 2.161704 1.747758 1.707944 1.537248 1.572964 1.440172 1.441005 1.473242 1.409828 1.551554 1.438999 1.528054 1.523670 1.465618 1.498672 1.420445 1.317206 1.389495 1.348518 1.382522 1.449767 1.404008 1.466894 1.513650 1.372512 1.535074 1.423066 1.321610 1.492803 1.149678 1.399485 1.631180 2.062725 1.535501 1.332825 1.456347 1.413909 1.396349 1.283095 1.359792 1.496044 1.391882 1.609162 1.928119 1.988692 1.713364 1.243952 1.627206 2.085802 1.997311 1.397398 2.056567 2.084984 1.580404 1.210253 2.202192 2.183350 2.243855 1.595404 2.266483 1.814548 1.951844 1.613037 1.857072 2.495376 1.628728 1.482373 1.598487 1.620383 2.805821 1.928511 2.550978 1.755495 1.674841 1.700923 1.952329 2.692013 2.075746 1.258504 1.566727 1.638275 1.545735 1.292218 1.494439 1.431200 1.512523 1.338352 1.546800 1.656324 1.571289 1.377902 1.579717 1.374528 1.462775 1.360213 1.893982 1.301585 1.241308 1.327134 1.188915 1.697016 1.459387 1.534833 1.397888 1.298065 1.584374 1.447156 1.616785 1.617029 1.730861 1.691888 1.904631 1.677020 1.553188 1.660735 1.283030 1.555260 1.444783 1.815212 1.361980 1.742224 1.509846 1.639219 1.487546 1.557518 1.580463 1.505705 1.339278 1.520039 1.547239 1.565072 1.514761 1.678119 1.720305 1.757749 1.605366 1.468663 1.433784 1.414196 1.606390 1.691333 1.783023 1.700191 2.074415 1.673703 1.713450 1.664715 1.758126 1.612590 1.783409 1.831097 1.905681 2.028983 1.673018 1.832516 1.864243 1.771806 1.954805 2.096360 1.882357 1.917401 2.077827 1.835762 1.869573 1.784960 2.001579 2.075978 2.227057 2.101072 1.886423 1.905966 1.978482 1.921577 2.042469 2.116909 1.940020 1.802125 2.072287 2.319021 1.908956 2.269309 2.401685 2.053110 1.922755 1.941223 2.178191 2.231847 2.396624 2.524741 2.042415 2.509135 2.218888 2.424766 1.942753 2.297237 2.317387 2.685598 2.083938 2.386930 2.863701 2.614218 2.666229 2.344600 2.465833 2.266936 2.855352 2.746202 2.060849 1.984259 2.447440 2.396506 2.646285 2.663018 2.237216 2.571309 2.578581 2.436644 2.619343 2.418352 2.652034 2.576430 2.632573 2.534611 2.515104 2.170430 2.606154 2.605130 2.463058 2.400205 2.677647 2.744112 2.798202 3.071492 2.718526 2.816661 2.611387 2.826671 2.806286 2.777451 2.785986 2.907265 2.819183 2.917048 2.984268 2.934582 2.938936 2.857826 2.758497 2.863350 2.929763 2.689210 2.708557 2.766068 2.893090 2.830902 2.769213 2.639584 2.635180 2.605139 2.810369 2.785172 2.780415 2.686604 2.925052 2.810334 2.997059 2.896911 2.684246 2.728698 2.722344 2.767687 3.017347 2.792320 3.025162 2.780202 2.899819 2.989304 2.800969 3.036041 2.894937 3.190151 3.001842 3.068376 3.385092 3.917276 3.245193 4.430612 3.012902 3.077512 2.996076 4.129310 4.313237 4.128281 4.665140 4.774901 5.412883 5.417008 13.868555 13.864840 13.835699 29.660625 57.411503 57.410542 57.407331 57.409833 57.394313 57.396858 57.405460 57.411426 57.398232 57.400485 57.406069 57.404863 57.412956 57.379004 57.403075 57.396599 57.399423 57.403847 57.402140 57.401447 57.395632 57.382296 57.383747 57.383611 80.067326 80.069849 80.066583 105.857854 105.855329 105.853275 105.849339 105.840725 105.841830 495.208816</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.932634090601D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31730.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T15:28:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="398">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="398">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="398">0.74114 1.22721 0.97924 1.00478 1.16549 0.59340 1.79631 1.79730 1.79551 0.20938 0.21057 0.20913 0.68772 0.68705 0.68188 0.37815 0.56295 0.31371 1.13232 0.85933 0.94560 0.90544 0.99353 1.19519 1.24387 0.18767 0.36330 0.41469 1.13228 0.85944 0.93784 0.90609 1.14243 1.31499 0.98154 0.35975 0.48891 0.19595 1.13236 0.85947 0.94571 0.91862 1.16052 1.04257 1.23215 0.43221 0.26253 0.46963 1.13232 0.85959 0.93818 0.91637 1.35708 1.02128 1.06553 0.54592 0.32729 0.33121 1.13288 0.85891 0.98067 1.01983 0.90538 1.20898 1.13619 0.33023 0.50433 0.46826 1.13286 0.85895 0.97746 1.01954 1.21325 1.21168 0.83257 0.50669 0.51025 0.29561 1.15903 0.83118 0.80985 0.77492 0.95091 1.18309 1.00317 0.08982 0.47863 0.19886 1.15975 0.83023 0.88616 0.77660 1.12350 0.88909 0.90851 0.24652 0.05050 0.11636 1.15999 0.83015 0.88613 0.90938 1.01215 0.86106 0.97892 0.24694 0.40854 0.15845 1.17433 0.81381 0.75501 0.36682 0.82482 0.88927 0.86240 0.01035 0.00354 0.08738 1.17432 0.81375 0.74958 0.47761 0.90108 0.86245 0.85372 -0.19677 -0.01068 0.07271 1.17431 0.81376 0.75020 0.45164 0.89826 0.86518 0.85662 -0.10712 -0.01058 0.07990 1.17432 0.81372 0.75856 0.44733 0.90355 0.85098 0.83762 0.17799 0.13710 0.19098 1.17437 0.81378 0.76459 0.41072 0.87973 0.84839 0.85238 0.15927 0.11815 0.07682 1.17443 0.81382 0.77449 0.31549 0.77940 0.89638 0.85947 -0.04071 0.03643 0.07337 1.17431 0.81406 0.74441 0.55906 0.93366 0.85833 0.84173 0.19004 0.12804 0.18570 1.17435 0.81398 0.76247 0.34624 0.83812 0.81316 0.93093 -0.08597 0.19669 -0.06313 1.17436 0.81397 0.75187 0.54912 0.92337 0.85578 0.84073 0.18626 0.07807 0.16732 1.17429 0.81411 0.74400 0.56347 0.91800 0.87658 0.85090 0.06794 0.19386 0.18305 1.17440 0.81398 0.75623 0.54986 0.92808 0.85270 0.82625 0.15967 0.08020 0.17015 1.17441 0.81406 0.75289 0.55171 0.90105 0.86631 0.83572 0.00509 0.15208 0.19591 1.17438 0.81383 0.76546 0.34568 0.95527 0.84408 0.75367 -0.00426 0.21752 -0.02835 1.17443 0.81408 0.74990 0.62632 0.79352 0.85135 0.94014 0.04821 0.14350 0.17015 1.17432 0.81406 0.74968 0.51382 0.94402 0.79453 0.89732 0.10502 0.24209 0.04479 1.17443 0.81400 0.74489 0.55137 0.79357 0.88962 0.86755 0.05617 0.17408 0.04132 1.17441 0.81410 0.75394 0.55009 0.89432 0.87736 0.83118 0.05216 0.17324 0.14271 1.17436 0.81403 0.76044 0.36978 0.85292 0.81250 0.91500 -0.09934 0.20339 -0.04460 1.17442 0.81412 0.75502 0.55254 0.88985 0.87057 0.84310 0.00866 0.13779 0.19229 1.17430 0.81397 0.74940 0.55461 0.93574 0.78643 0.91728 0.12347 0.25030 0.08853 1.17438 0.81404 0.74836 0.56125 0.90826 0.77557 0.92911 0.04374 0.25496 0.17399 1.17442 0.81424 0.74610 0.62470 0.97665 0.70085 0.90606 0.24414 0.03768 0.14136 1.17433 0.81427 0.73441 0.79817 0.92002 0.81916 0.93704 0.19404 0.17600 0.20679 1.17436 0.81429 0.74929 0.69634 0.80812 0.97825 0.84499 0.11774 0.19466 0.15325 0.48305 0.16688 0.51575 0.24710 0.51524 0.21472 0.51539 0.22514 0.51224 0.22202 0.51571 0.25706 0.51014 0.25774 0.51249 0.24974 0.51309 0.21333 0.51606 0.24406 0.51549 0.25100 0.51519 0.25095 0.50615 0.19346 0.51352 0.25582 0.50912 0.24299 0.51451 0.26725 0.49879 0.24582 0.47496 0.16382 0.50288 0.23573 0.50082 0.20410 0.50216 0.22616 0.51276 0.24587 0.50907 0.23870 0.51120 0.25538 0.48576 0.14922</matrix>
                  </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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.959079 -0.240944 -0.319221 -0.455760 -0.494782 -0.545647 -0.558853 -0.479470 0.012778 -0.451703 0.212272 0.302241 0.227813 -0.292161 -0.098208 0.317431 -0.429342 0.273150 -0.340838 -0.386204 -0.311508 -0.249228 0.162732 -0.311590 -0.279650 -0.106998 -0.263518 0.241520 -0.238345 -0.394033 -0.383668 -0.366194 -0.774242 -0.531298 0.350069 0.237148 0.270048 0.259466 0.265739 0.227230 0.232122 0.237765 0.273578 0.239873 0.233515 0.233861 0.300390 0.230655 0.247889 0.218248 0.255387 0.361218 0.261393 0.295081 0.271683 0.241371 0.252229 0.233421 0.365014</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">2.01823854e+00 -4.53321324e-01 8.72993730e-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">5.1299 -1.1522 2.2189</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7067</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-296.8388 -191.4723 -177.8402</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4309 21.2472 -3.9815</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-74.7884 30.5781 44.2103 -3.4309 21.2472 -3.9815</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">909.0759 -38.8094 -75.5224 62.4168 1.5226 93.6713 57.8607 -11.0455 12.9451 6.8291</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37826.2469 -3868.5056 -2678.9658 981.4350 2209.8341 1064.4736 -328.8641 513.5555 -475.6426 -4970.3149 -4534.8238 -960.9710 -698.0634 208.6298 159.9395</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">-1940.9977515</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.231E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.635E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-55.6033496,22.7341016,32.8692481,-2.5507604,15.796745,-2.9601765</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H25N3O6S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0182385 -0.4533213 0.8729937</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="-7.19904997"
                        y3="-0.95521424"
                        z3="0.86688299">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001491 -0.000001626 0.000045924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000028839 -0.000012071 -0.000023716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021329 0.000005748 0.000024936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015687 0.000012944 -0.000006547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020079 0.000037943 0.000005877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003032 -0.000004272 -0.000004704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005867 -0.000003568 -0.000041598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002910 0.000068369 -0.000047921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007831 -0.000008437 -0.000003625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010820 0.000009414 0.000023508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000034058 -0.000042182 0.000016883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015144 0.000007859 0.000005608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003456 -0.000006384 -0.000015888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015011 0.000011833 0.000008061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006260 0.000000356 0.000003413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022128 -0.000010191 0.000000334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010892 0.000001517 0.000004153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010166 -0.000045792 0.000066909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000962 0.000009651 0.000016737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002330 -0.000000484 -0.000002552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005267 0.000005758 0.000004033</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">CBGUSER</scalar>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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            </parameterList>
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                      id="zmat"
                      spinMultiplicity="1">
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               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a59" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a51" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
               </bondArray>
               <formula concise="C 24 H 25 N 3 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">458.33829999999966</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/C23H22N3O4.CH3O2S/c1-29-21-11-14(24)9-10-19(21)26-22-16-5-2-3-7-18(16)25-23-17(22)6-4-8-20(23)30-13-15(28)12-27;1-4(2)3/h2-11,15,24,26-28H,12-13H2,1H3;1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,27,29,22,19,17,21,20,31,25,30,32,24,28,26,13,12,15,18,16,23,11,14,10,9,8,5,4,3,2;33,6,7,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2;2.1,3.1,4.3/rA:59S3OOOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;s8;s11;s11;s9s12;s9s13;s2s14;s12;s8;s13;s16;s15;s17s20;s3s18;s2;s18;s4s24;s19;s10;s21s27;s23s28;s25s28;s5s26;s1;s3;s8;s17;s19;s20;s21;s22;s24;s24;s25;s26;s27;s29;s30;s31;s32;s32;s10;s4;s33;s33;s33;s34;s34;s34;s5;/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-31248.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=000149568-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">000149568</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="59">0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000196 0.000054 0.116553 0.022356</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.157976e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3502.0986027467</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">398</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">928</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">398</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">127</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">127</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H25N3O6S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="6.821184"
                                 y3="-1.085827"
                                 z3="-1.316928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.177819"
                                 y3="-0.57635"
                                 z3="0.128851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.888332"
                                 y3="-0.499827"
                                 z3="2.68777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-8.692933"
                                 y3="-1.669416"
                                 z3="-0.262683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.44086"
                                 y3="-1.346382"
                                 z3="-2.634989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.297338"
                                 y3="-0.868822"
                                 z3="-1.976976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.637316"
                                 y3="-1.936183"
                                 z3="0.069598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.783065"
                                 y3="0.289309"
                                 z3="1.333097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.19859"
                                 y3="1.248587"
                                 z3="0.02557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.943062"
                                 y3="0.844949"
                                 z3="-0.898811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.512447"
                                 y3="0.633141"
                                 z3="0.867954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.521243"
                                 y3="-0.384553"
                                 z3="0.867964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.852007"
                                 y3="1.966606"
                                 z3="0.47547">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.869713"
                                 y3="-0.001839"
                                 z3="0.458324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.219401"
                                 y3="2.208835"
                                 z3="0.026642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.91484"
                                 y3="-1.019306"
                                 z3="0.493307">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.249384"
                                 y3="-1.749591"
                                 z3="1.227724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.013746"
                                 y3="0.469033"
                                 z3="0.698506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.05221"
                                 y3="3.082892"
                                 z3="0.555592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.61617"
                                 y3="-2.3315"
                                 z3="0.875267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.588959"
                                 y3="3.531471"
                                 z3="-0.40318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.276908"
                                 y3="-2.688245"
                                 z3="1.228687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.182487"
                                 y3="0.049477"
                                 z3="1.428675">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.28098"
                                 y3="-1.556998"
                                 z3="0.09816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.184174"
                                 y3="0.974176"
                                 z3="-0.620165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.535397"
                                 y3="-0.771401"
                                 z3="-0.323581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.349015"
                                 y3="4.354356"
                                 z3="0.153285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.627802"
                                 y3="0.711618"
                                 z3="-0.433229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.676201"
                                 y3="4.58014"
                                 z3="-0.349156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.462327"
                                 y3="0.187555"
                                 z3="0.890624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.4646"
                                 y3="1.06499"
                                 z3="-1.187942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.397914"
                                 y3="-0.173319"
                                 z3="-1.730301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.747363"
                                 y3="-2.027884"
                                 z3="-2.628875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.013885"
                                 y3="-1.03195"
                                 z3="3.470375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.842603"
                                 y3="-0.275333"
                                 z3="2.187934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.228345"
                                 y3="-2.060862"
                                 z3="1.468698">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.061612"
                                 y3="2.931285"
                                 z3="0.947842">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.394662"
                                 y3="-3.09873"
                                 z3="0.896465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.617804"
                                 y3="3.670256"
                                 z3="-0.748746">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.063279"
                                 y3="-3.728959"
                                 z3="1.495679">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.056915"
                                 y3="-2.356201"
                                 z3="-0.635706">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.439213"
                                 y3="-1.996395"
                                 z3="1.101346">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a43"
                                 x3="1.305977"
                                 y3="1.270709"
                                 z3="-1.199394">
                              <property dictRef="g:atomicType">
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                              </property>
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                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.72197"
                                 y3="0.035019"
                                 z3="0.404991">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.349899"
                                 y3="5.194528"
                                 z3="0.228376">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.969309"
                                 y3="5.585669"
                                 z3="-0.669945">
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                                 x3="5.361463"
                                 y3="-0.106053"
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                           <atom elementType="H"
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                                 x3="3.577637"
                                 y3="1.434869"
                                 z3="-2.214617">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
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                                 z3="-1.816228">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.25179"
                                 y3="0.502594"
                                 z3="-1.93342">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.991553"
                                 y3="1.283146"
                                 z3="-1.843864">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.708058"
                                 y3="-2.15144"
                                 z3="-1.134526">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.889394"
                                 y3="-1.507931"
                                 z3="-3.586191">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.150975"
                                 y3="-3.04995"
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                                 id="a55"
                                 x3="4.709953"
                                 y3="-1.996316"
                                 z3="-2.268076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.558409"
                                 y3="-1.476203"
                                 z3="4.366983">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.562974"
                                 y3="-1.800333"
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                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.703976"
                                 y3="-0.218441"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.426132"
                                 y3="-1.054175"
                                 z3="-3.577653">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a52" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a59" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a51" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 25 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">458.33829999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H22N3O4.CH3O2S/c1-29-21-11-14(24)9-10-19(21)26-22-16-5-2-3-7-18(16)25-23-17(22)6-4-8-20(23)30-13-15(28)12-27;1-4(2)3/h2-11,15,24,26-28H,12-13H2,1H3;1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,27,29,22,19,17,21,20,31,25,30,32,24,28,26,13,12,15,18,16,23,11,14,10,9,8,5,4,3,2;33,6,7,1/E:;(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,25.2;2.1,3.1,4.3/rA:59S3OOOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;s8;s11;s11;s9s12;s9s13;s2s14;s12;s8;s13;s16;s15;s17s20;s3s18;s2;s18;s4s24;s19;s10;s21s27;s23s28;s25s28;s5s26;s1;s3;s8;s17;s19;s20;s21;s22;s24;s24;s25;s26;s27;s29;s30;s31;s32;s32;s10;s4;s33;s33;s33;s34;s34;s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2046892 0.0415654 0.0394186</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= 33411 NPrTT= 170441 LenC2= 24006 LenP2D= 70759.</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= 398 RedAO= T EigKep= 3.76D-04 NBF= 398</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398</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= 352 355 355 356 358 MxSgAt= 59 MxSgA2= 59.</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">-1940.17454049823</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.33389459624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159354098011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1937.90977233144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.424122264800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.53008710361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.620314772167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1938.95976603559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.570321068022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.89858083676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.938814801174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.94340766773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044826830974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.95875393597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015346268235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99530567871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036551742745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99694272267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001637043961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99728093658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338213909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99757527233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294335744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99760909721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033824884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99761248184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003384627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99764771021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035228370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99767294696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025236757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99765823387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014713093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99767393806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015704190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99767474408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000806015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99767475848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99767476305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99767476352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99767476354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1940.99767476357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1940.99767476</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.932634436879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.155108395827e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.175353243879e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      499312 IEndB=      499312 NGot=   939524096 MDV=   939200227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939200227 LenY=   939041382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939523104 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 590000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.44D-14 1.00D-09 XBig12= 6.07D+03 7.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.44D-14 1.00D-09 XBig12= 2.38D+03 9.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.44D-14 1.00D-09 XBig12= 1.11D+01 5.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.44D-14 1.00D-09 XBig12= 8.05D-03 8.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 4 Test12= 3.44D-14 1.00D-09 XBig12= 2.56D-06 2.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 3.44D-14 1.00D-09 XBig12= 2.39D-10 1.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.44D-14 1.00D-09 XBig12= 2.63D-14 2.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 872 with 180 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 458.93 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">711.252 -38.649 394.880 -58.291 -22.316 270.652</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1735.622 -203.248 932.715 -241.244 -62.717 590.665</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">PT15624.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T16:34:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="127">-88.26210 -18.81626 -18.80142 -18.78153 -18.75828 -18.75809 -18.75674 -14.05232 -14.02956 -14.00056 -9.98359 -9.97801 -9.97696 -9.97543 -9.96263 -9.96031 -9.95611 -9.95582 -9.95560 -9.95480 -9.95183 -9.94338 -9.93712 -9.93596 -9.92737 -9.92608 -9.92285 -9.92110 -9.92010 -9.91938 -9.91887 -9.91654 -9.91541 -9.91426 -7.85457 -5.87502 -5.87284 -5.87049 -0.99084 -0.98235 -0.95122 -0.95038 -0.92194 -0.89877 -0.87192 -0.86570 -0.84342 -0.78882 -0.78372 -0.76825 -0.73562 -0.71675 -0.70363 -0.69943 -0.69175 -0.69117 -0.67584 -0.66291 -0.64599 -0.63628 -0.61060 -0.58858 -0.58379 -0.57489 -0.56246 -0.55313 -0.54101 -0.53555 -0.51740 -0.51440 -0.50039 -0.49157 -0.48642 -0.47854 -0.45954 -0.44789 -0.44517 -0.43957 -0.43589 -0.43032 -0.42712 -0.42643 -0.42327 -0.41712 -0.41634 -0.41483 -0.41428 -0.41208 -0.40907 -0.39892 -0.39547 -0.39064 -0.38562 -0.38261 -0.37497 -0.36998 -0.36903 -0.36733 -0.35773 -0.35467 -0.34576 -0.33757 -0.33615 -0.32819 -0.32149 -0.31828 -0.31232 -0.31044 -0.30461 -0.29686 -0.29450 -0.28712 -0.27890 -0.27267 -0.24978 -0.24146 -0.24098 -0.23807 -0.23481 -0.23216 -0.22973 -0.22483 -0.22380 -0.21816 -0.20934 -0.19267 -0.17725</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="271">-0.12968 -0.10852 -0.06104 -0.04777 -0.03860 -0.03734 -0.02400 -0.01359 -0.01177 0.00501 0.01079 0.01717 0.02699 0.03779 0.05594 0.07293 0.08218 0.08450 0.08588 0.08639 0.09158 0.09427 0.09584 0.10078 0.10273 0.11033 0.11855 0.12194 0.12425 0.12713 0.13075 0.13321 0.13832 0.14287 0.14524 0.14709 0.14841 0.15280 0.15787 0.15930 0.16125 0.16405 0.16578 0.17031 0.17364 0.17638 0.18874 0.19173 0.20030 0.20312 0.20606 0.21071 0.21276 0.21404 0.22063 0.22138 0.22790 0.23102 0.23530 0.23731 0.23905 0.24426 0.25030 0.25293 0.25505 0.25941 0.26464 0.27044 0.27216 0.27996 0.28855 0.29082 0.29560 0.30157 0.30501 0.30898 0.31471 0.32026 0.32248 0.32468 0.32824 0.33208 0.33666 0.33883 0.34081 0.34343 0.34809 0.35457 0.35862 0.36077 0.36374 0.36778 0.36988 0.37471 0.37910 0.37992 0.38505 0.38603 0.38948 0.39618 0.40141 0.40467 0.40757 0.41251 0.41582 0.41797 0.42308 0.42572 0.42892 0.43449 0.43812 0.44187 0.44778 0.45251 0.45345 0.45695 0.47425 0.48058 0.48803 0.49113 0.50272 0.50910 0.50954 0.52227 0.52503 0.54163 0.55176 0.55947 0.56420 0.56945 0.57603 0.58329 0.59096 0.59307 0.60405 0.60800 0.61231 0.62093 0.62558 0.63103 0.63672 0.63783 0.64068 0.65095 0.65503 0.66626 0.67292 0.67792 0.68018 0.69524 0.70142 0.71349 0.72506 0.73140 0.73835 0.74432 0.74665 0.75825 0.76324 0.77863 0.78288 0.79814 0.80659 0.81073 0.81788 0.82681 0.83825 0.84367 0.84852 0.86162 0.87379 0.87870 0.88887 0.89553 0.90643 0.91374 0.92984 0.93114 0.93812 0.93959 0.94884 0.95249 0.96496 0.96572 0.97513 0.98343 0.98856 1.00166 1.00722 1.01800 1.02862 1.03848 1.04004 1.04710 1.05254 1.05869 1.06407 1.07082 1.07787 1.09783 1.10734 1.10958 1.12045 1.12788 1.13463 1.14624 1.15416 1.16716 1.18058 1.18879 1.19962 1.22122 1.23287 1.24247 1.27714 1.28083 1.30720 1.33425 1.35107 1.36401 1.37539 1.40674 1.44446 1.45932 1.46390 1.49416 1.51883 1.53620 1.57835 1.60833 1.70406 1.78387 1.81843 5.08196 5.09114 5.12319 7.27720 22.25010 22.30927 22.44196 22.45768 22.50260 22.50837 22.51086 22.54376 22.55462 22.55969 22.56744 22.58220 22.60113 22.62434 22.63156 22.65587 22.67646 22.68327 22.70094 22.70695 22.75100 22.76625 22.76833 22.79369 31.49995 31.54076 31.57467 41.41241 41.43930 41.44727 41.50758 41.54131 41.56499 191.49404</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">S O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">0.959102 -0.241016 -0.319129 -0.455763 -0.494845 -0.545643 -0.558868 -0.479327 0.013068 -0.451800 0.212064 0.302506 0.227948 -0.292394 -0.098732 0.317509 -0.429426 0.273472 -0.340752 -0.386304 -0.311405 -0.249190 0.162381 -0.311199 -0.279720 -0.107085 -0.263507 0.241933 -0.238349 -0.394197 -0.383720 -0.366091 -0.774291 -0.531476 0.350073 0.237186 0.269926 0.259458 0.265705 0.227203 0.232002 0.237693 0.273579 0.239876 0.233496 0.233872 0.300448 0.230671 0.247872 0.218230 0.255386 0.361202 0.261405 0.295094 0.271691 0.241411 0.252281 0.233473 0.365014</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.959102 -0.241016 -0.319129 -0.094561 -0.129831 -0.545643 -0.558868 -0.129254 0.013068 -0.196414 0.212064 0.302506 0.227948 -0.292394 -0.098732 0.317509 -0.192241 0.273472 -0.070826 -0.126846 -0.045700 -0.021987 0.162381 0.158497 -0.006141 0.132791 -0.030011 0.241933 -0.004477 -0.093748 -0.153049 0.100011 0.053900 0.195687</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">-2.03868822e+00 2.07851453e-01 -9.17010198e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.11252161e+02 -3.86489679e+01 3.94879705e+02 -5.82911869e+01 -2.23163629e+01 2.70652343e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.0465 -3.0937 0.0009 0.0012 0.0014 2.0522 9.0923 11.7301 20.3202</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">8.9166 11.6807 20.2477 21.1880 29.2831 33.5184 42.6137 49.7426 62.5852 68.7769 85.4365 93.2863 110.1494 112.1078 115.4349 131.8740 138.0185 155.2580 164.5469 175.9417 185.1483 190.0617 200.3173 213.6110 228.8582 241.0782 245.8022 253.5594 265.3347 272.7634 281.8561 296.5284 303.7715 313.5599 328.8186 361.9201 380.1867 391.6843 399.8060 409.2852 424.5484 443.4692 454.4160 466.2094 501.5739 504.6768 519.5292 524.3802 531.5074 537.7461 548.0230 569.5797 582.3349 590.8882 613.4125 623.9176 631.2503 637.9970 653.0915 657.2805 706.2702 713.1885 721.0183 746.7317 770.3597 772.4846 784.9375 797.0813 800.0353 812.8520 829.1848 832.9917 849.4489 859.8802 867.8224 869.8698 877.5989 882.1101 888.5875 912.4469 928.9052 931.2335 941.5324 943.2029 949.9443 966.2370 971.8309 991.3838 996.2667 999.7264 1005.3778 1017.4888 1040.3100 1083.7447 1087.7018 1092.0158 1112.0132 1115.9712 1119.1175 1145.6084 1151.4890 1154.6537 1163.7150 1179.5354 1181.4398 1182.3369 1193.0888 1221.5870 1236.1877 1241.4473 1250.2412 1266.9713 1270.4925 1277.6047 1285.3867 1295.3991 1320.8320 1333.4229 1351.8777 1356.6190 1366.1655 1386.6316 1388.7020 1392.7932 1399.8152 1411.2536 1416.6532 1422.1622 1429.2446 1437.3624 1452.7489 1457.2985 1466.5773 1467.0150 1467.8731 1469.6322 1475.0912 1482.0459 1515.5777 1527.2679 1546.9324 1557.7390 1568.5389 1601.4429 1607.1870 1625.5708 2978.7340 2982.1221 2984.0318 3027.5265 3052.0962 3057.3587 3074.5108 3074.6043 3126.9308 3133.8297 3134.4343 3135.7374 3148.3806 3155.2290 3165.4433 3171.9703 3172.3368 3173.9843 3177.4719 3181.6726 3190.9362 3318.7475 3474.1044 3485.1960 3613.9610</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">8.3202 6.3757 5.6785 4.9162 4.9561 5.3946 5.8636 4.7886 5.5123 5.4349 4.6982 5.1705 8.3102 4.6652 4.2533 4.7778 5.3894 1.7660 2.6202 2.1177 3.7583 5.0862 4.6030 1.8208 4.0575 3.5114 1.1366 3.0765 3.8852 4.0322 3.4388 5.3527 5.2678 5.8778 5.6963 7.2134 6.1552 5.3534 4.1878 3.2098 4.1366 3.9370 3.3229 4.8561 5.7344 3.6976 1.1043 7.2331 8.2961 4.4844 5.1060 4.8568 4.5569 3.5645 2.6875 3.8703 2.9642 3.3483 5.0902 3.3477 5.6686 4.6699 3.9628 1.9915 1.8124 1.7876 4.6507 8.8658 1.4632 5.4456 4.0841 3.1968 1.6076 3.5532 1.6314 1.5508 1.8204 2.2326 4.6579 2.3194 3.9185 1.3276 5.4810 1.3774 3.0949 1.3247 1.3487 2.2426 1.3245 3.3993 2.0723 2.3972 4.5715 2.1033 2.1841 2.6616 1.6749 1.9475 1.2661 1.1562 1.3749 1.2979 1.1969 1.8817 1.2187 1.2650 1.2746 1.9030 1.7000 1.8321 2.6770 1.3552 1.8025 1.1547 2.1708 3.4409 2.6390 1.3017 2.4261 2.6795 1.3507 3.2386 1.4607 1.5476 2.4866 1.0582 1.0589 4.2363 4.3649 1.4539 2.5348 2.4019 1.3012 1.1802 1.3700 1.3042 1.8055 1.4284 4.2521 6.2681 6.7240 7.1767 3.6378 6.0463 6.4198 6.3977 1.0317 1.0554 1.0568 1.0238 1.1033 1.1070 1.1050 1.0928 1.0897 1.0858 1.0856 1.1018 1.0893 1.0934 1.0950 1.0962 1.0949 1.0992 1.1071 1.1079 1.0924 1.0751 1.0744 1.0649 1.0671</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">2.0326 1.5343 2.3780 0.0425 3.8113 0.4669 0.0529 1.4641 0.6087 1.9297 10.8804 4.7074 78.2182 3.1979 6.0639 27.1376 9.4576 15.3908 21.8723 27.4241 1.6393 7.0492 0.4685 11.0970 20.8449 1.7604 161.1211 6.3585 9.1847 0.4189 4.4635 6.4390 3.0767 12.6326 20.7142 15.8200 4.0616 2.5312 19.1117 17.1260 5.6545 9.5893 34.9207 0.9675 20.3808 0.6250 157.8871 0.7499 58.7253 8.2822 20.3702 8.1854 2.8560 11.9031 112.9132 8.9554 18.5094 64.8818 16.3801 56.3613 10.3702 26.8957 27.7870 48.9413 4.2785 87.2769 32.7774 124.6906 3.4110 7.9693 13.6401 20.0166 64.3580 7.3016 65.4449 6.6593 2.6359 8.3506 0.4237 22.3154 13.5555 2.9492 69.8574 104.5810 64.1042 2.1676 1.5904 38.7671 0.0655 69.2642 77.9271 33.1310 151.3110 51.7344 14.7627 33.3296 22.5149 116.8236 1.4808 27.6382 16.3567 9.6254 1.0465 55.4521 31.4390 6.6602 29.4103 16.6207 280.4203 56.3352 58.9284 32.7303 28.0760 26.8760 34.8746 13.4123 94.3932 42.3452 40.8418 116.5232 25.2716 107.6342 3.0067 34.9781 1.1554 4.3458 8.9374 177.7459 256.4066 1.8807 32.7055 54.6061 31.3139 39.5329 55.1763 12.1816 74.2229 129.7289 524.0274 55.9553 2.9735 36.7915 67.9674 2.1781 518.1399 6.7737 46.4229 45.7072 26.7678 1.2411 10.5054 44.7160 20.8850 38.1627 7.6668 5.2733 1.3171 16.3191 9.4075 22.6373 16.7531 25.4680 2.8919 27.2799 0.2332 1.8214 2.0807 14.1613 73.1174 37.0883 11.4761</array>
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      </module>
   </module>
</module>
