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<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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274980</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        x3="-3.49464"
                        y3="-0.50046"
                        z3="-0.13338"/>
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                        y3="-0.50558"
                        z3="-0.13439"/>
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                        x3="-3.73507"
                        y3="-2.27694"
                        z3="1.26867"/>
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                        x3="3.73327"
                        y3="-2.28347"
                        z3="1.26623"/>
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                        x3="-6.8546"
                        y3="0.80981"
                        z3="-0.01742"/>
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                        x3="6.85705"
                        y3="0.79932"
                        z3="-0.01906"/>
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                        x3="-5.75954"
                        y3="0.15339"
                        z3="-0.68265"/>
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                        x3="5.76073"
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                        z3="-0.68429"/>
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                        z3="-0.76556"/>
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                        z3="-0.5987"/>
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                        z3="-0.59931"/>
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                        x3="-5.90444"
                        y3="-2.29109"
                        z3="1.26659"/>
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                        id="a52"
                        x3="5.90261"
                        y3="-2.30117"
                        z3="1.26307"/>
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                        id="a53"
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                        z3="3.04742"/>
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                        id="a54"
                        x3="8.33773"
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                        z3="3.04546"/>
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                        x3="-9.88405"
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                        id="a56"
                        x3="9.88985"
                        y3="2.59652"
                        z3="1.68355"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <formula concise="C32H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">444.3545999999996</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/C32H20N2O2/c1-3-11-25-21(7-1)9-5-13-27(25)29-19-33-31(35-29)23-15-17-24(18-16-23)32-34-20-30(36-32)28-14-6-10-22-8-2-4-12-26(22)28/h1-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,25,26,23,24,21,22,19,20,15,16,27,29,28,30,31,32,9,10,13,14,5,6,7,8,11,12,17,18,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2/rA:56OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;;;s7;s8;s1s3s13;s2s4s14;s5;s6;s9;s10;s9;s10;s15s21;s16s22;s13;s14s27;s13;s14s29;s3s11;s4s12;s19;s20;s23s33;s24s34;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/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-20545.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=000274980.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274980</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 31 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">11 17 12 18 17 31 18 32 7 9 19 8 10 20 11 15 12 16 21 23 22 24 31 32 17 27 29 18 28 30 25 37 26 38 33 39 34 40 25 41 26 42 35 43 36 44 45 46 28 47 48 30 49 50 51 52 35 53 36 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4054 1.4192 1.4054 1.4191 1.3303 1.4076 1.3303 1.4076 1.4396 1.4207 1.4314 1.4396 1.4207 1.4314 1.4549 1.3813 1.4549 1.3813 1.4308 1.4321 1.4308 1.4321 1.3808 1.3808 1.4567 1.4064 1.4058 1.4567 1.4064 1.4058 1.4214 1.0914 1.4214 1.0914 1.3723 1.0906 1.3723 1.0906 1.3723 1.09 1.3723 1.09 1.3716 1.0893 1.3716 1.0893 1.0896 1.0896 1.393 1.0924 1.0924 1.3947 1.0943 1.0943 1.0779 1.0779 1.4254 1.0896 1.4254 1.0896 1.0891 1.0891</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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">11 12 17 18 7 7 9 8 8 10 5 5 11 6 6 12 5 5 21 6 6 22 1 1 7 2 2 8 17 17 27 18 18 28 7 7 25 8 8 26 1 1 3 2 2 4 5 5 33 6 6 34 9 9 25 10 10 26 9 9 35 10 10 36 15 15 21 16 16 22 13 13 28 14 14 27 13 13 30 14 14 29 3 3 11 4 4 12 19 19 35 20 20 36 23 23 33 24 24 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">17 18 31 32 9 19 19 10 20 20 11 15 15 12 16 16 21 23 23 22 24 24 7 31 31 8 32 32 27 29 29 28 30 30 25 37 37 26 38 38 3 13 13 4 14 14 33 39 39 34 40 40 25 41 41 26 42 42 35 43 43 36 44 44 21 45 45 22 46 46 28 47 47 27 48 48 30 49 49 29 50 50 11 51 51 12 52 52 35 53 53 36 54 54 33 55 55 34 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">104.6715 104.6715 106.5289 106.5287 118.3816 122.8749 118.7398 118.3817 122.8749 118.7397 120.5301 120.4421 119.0235 120.5301 120.4422 119.0235 119.7797 119.3623 120.8571 119.7795 119.3623 120.8573 115.6032 108.0965 136.264 115.6026 108.0963 136.2648 120.3276 119.3932 120.2791 120.3277 119.3931 120.2791 120.57 120.42 119.0094 120.5699 120.4201 119.0094 111.694 116.4066 131.8994 111.6941 116.4072 131.8987 120.6701 119.0621 120.2632 120.6702 119.0621 120.2632 120.5247 118.6484 120.8266 120.5248 118.6483 120.8265 120.5339 118.5771 120.889 120.534 118.5772 120.8887 120.2768 118.7065 121.0161 120.2769 118.7064 121.0162 119.8732 119.7475 120.3792 119.8732 119.7475 120.3792 119.8476 119.8276 120.3248 119.8476 119.8276 120.3248 109.008 121.0063 129.9814 109.0082 121.0064 129.9812 120.5128 120.7595 118.7274 120.5128 120.7593 118.7276 120.1644 121.0232 118.8119 120.1643 121.023 118.8121</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="152">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 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">17 17 11 11 18 18 12 12 31 31 17 17 32 32 18 18 9 9 19 19 7 7 19 19 7 7 9 9 10 10 20 20 8 8 20 20 8 8 10 10 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 1 1 7 7 2 2 8 8 27 27 29 29 17 17 29 29 17 17 27 27 28 28 30 30 18 18 30 30 18 18 28 28 7 7 37 37 8 8 38 38 5 5 39 39 6 6 40 40 9 9 41 41 10 10 42 42 9 9 43 43 10 10 44 44 13 13 47 47 13 13 49 49 19 19 53 53 20 20 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 29 29 29 29 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">11 11 17 17 12 12 18 18 17 17 31 31 18 18 32 32 7 7 7 7 9 9 9 9 19 19 19 19 8 8 8 8 10 10 10 10 20 20 20 20 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 31 31 31 31 32 32 32 32 17 17 17 17 27 27 27 27 29 29 29 29 18 18 18 18 28 28 28 28 30 30 30 30 25 25 25 25 26 26 26 26 33 33 33 33 34 34 34 34 25 25 25 25 26 26 26 26 35 35 35 35 36 36 36 36 28 28 28 28 30 30 30 30 35 35 35 35 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">7 31 3 13 8 32 4 14 1 13 11 51 2 14 12 52 11 15 11 15 21 23 21 23 33 39 33 39 12 16 12 16 22 24 22 24 34 40 34 40 1 31 1 31 25 37 25 37 2 32 2 32 26 38 26 38 25 41 25 41 35 43 35 43 26 42 26 42 36 44 36 44 3 51 3 51 4 52 4 52 1 3 1 3 28 47 28 47 30 49 30 49 2 4 2 4 27 48 27 48 29 50 29 50 21 45 21 45 22 46 22 46 35 53 35 53 36 54 36 54 15 45 15 45 16 46 16 46 33 55 33 55 34 56 34 56 14 48 14 48 14 50 14 50 23 55 23 55 24 56 24 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">-178.4977 -0.33 0.2459 -179.7356 178.499 0.33 -0.2461 179.736 -0.063 179.9148 -0.1522 179.1713 0.0633 -179.9152 0.1519 -179.1709 -177.361 1.8796 3.3487 -177.4107 -1.1489 179.2033 178.1713 -1.4765 -179.4742 1.3033 1.2379 -177.9846 177.3648 -1.8766 -3.3442 177.4144 1.1463 -179.2053 -178.1746 1.4738 179.4751 -1.3021 -1.2362 177.9866 -131.2303 51.2894 49.5185 -127.9618 -1.2875 179.0019 177.9643 -1.7462 131.2195 -51.2984 -49.5284 127.9536 1.2865 -179.0025 -177.9662 1.7448 -0.172 -179.9476 179.4705 -0.3052 0.6953 -179.4003 -178.9486 0.9558 0.1723 179.9482 -179.4707 0.3052 -0.6935 179.4024 178.951 -0.9531 0.3076 -178.9358 177.9172 -1.3262 -0.3074 178.9352 -177.9186 1.3239 3.1313 -176.8457 -176.9784 3.0446 -179.9996 0.1372 0.1111 -179.7521 179.9987 -0.0562 -0.1109 179.8341 -3.0892 176.8885 177.02 -3.0022 179.9993 -0.1381 -0.1109 179.7516 -179.9982 0.0559 0.111 -179.8349 -0.0746 -179.8017 179.64 -0.0871 0.0733 179.8005 -179.6417 0.0855 -0.1902 -179.9686 179.023 -0.7554 0.1906 179.9694 -179.0229 0.7559 0.8079 -179.4714 -179.4214 0.2993 -0.8063 179.473 179.4228 -0.298 0.3657 -179.9145 -179.5364 0.1834 -0.3655 179.915 179.5364 -0.1831 -0.0001 -179.8618 179.8622 0.0005 -0.0001 179.9455 -179.9449 0.0007 -0.6269 179.6472 179.156 -0.57 0.6255 -179.6488 -179.1577 0.568</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">324</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 32896 NPrTT= 171636 LenC2= 20666 LenP2D= 62661.</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= 400 RedAO= T EigKep= 4.16D-04 NBF= 400</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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 7 out of a maximum of 324</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:delta.total" size="314">0.00029 0.00014 0.00029 0.00014 -0.00006 0.00010 -0.00006 0.00010 0.00022 0.00000 0.00017 0.00021 0.00000 0.00017 0.00002 -0.00006 0.00001 -0.00006 0.00013 0.00004 0.00013 0.00004 -0.00011 -0.00012 -0.00012 0.00014 0.00002 -0.00012 0.00014 0.00002 0.00009 0.00009 0.00009 0.00009 0.00007 -0.00003 0.00007 -0.00003 0.00010 0.00007 0.00010 0.00007 0.00008 0.00008 0.00008 0.00008 0.00006 0.00006 0.00003 0.00005 0.00005 0.00018 -0.00002 -0.00002 0.00014 0.00014 0.00015 0.00007 0.00015 0.00007 0.00007 0.00007 -0.00055 -0.00055 -0.00041 -0.00041 -0.00008 0.00003 0.00005 -0.00008 0.00001 0.00006 0.00025 0.00001 -0.00024 0.00023 0.00001 -0.00023 0.00009 0.00006 -0.00015 0.00009 0.00005 -0.00015 -0.00022 0.00020 0.00007 -0.00021 0.00020 0.00006 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00002 0.00009 0.00005 -0.00014 0.00009 0.00006 -0.00014 0.00059 0.00007 -0.00067 0.00059 0.00007 -0.00066 -0.00011 -0.00008 0.00019 -0.00011 -0.00008 0.00019 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00005 -0.00015 0.00020 -0.00005 -0.00015 0.00020 -0.00006 -0.00016 0.00021 -0.00006 -0.00016 0.00021 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00010 -0.00008 -0.00001 0.00010 -0.00008 0.00016 -0.00032 0.00010 0.00016 -0.00032 0.00010 0.00005 0.00012 -0.00017 0.00005 0.00012 -0.00017 0.00000 0.00017 -0.00017 0.00000 0.00017 -0.00018 -0.00061 0.00012 0.00020 0.00046 0.00064 -0.00009 -0.00021 -0.00047 -0.00044 -0.00071 0.00051 -0.00057 0.00041 0.00071 -0.00047 0.00055 -0.00121 -0.00043 -0.00099 -0.00021 0.00035 0.00032 0.00015 0.00011 -0.00023 -0.00018 -0.00001 0.00004 0.00123 0.00045 0.00104 0.00027 -0.00036 -0.00032 -0.00018 -0.00014 0.00023 0.00019 0.00004 0.00000 0.00046 -0.00057 -0.00031 -0.00134 0.00020 0.00014 0.00095 0.00089 -0.00043 0.00061 0.00034 0.00138 -0.00022 -0.00015 -0.00096 -0.00089 -0.00003 0.00031 0.00001 0.00034 -0.00016 -0.00005 -0.00020 -0.00008 0.00002 -0.00031 -0.00002 -0.00035 0.00018 0.00005 0.00022 0.00009 -0.00039 0.00082 0.00056 0.00176 0.00034 -0.00079 -0.00061 -0.00174 0.00065 0.00095 0.00066 0.00096 0.00010 0.00028 0.00009 0.00027 -0.00010 -0.00013 -0.00009 -0.00012 -0.00065 -0.00096 -0.00065 -0.00097 -0.00010 -0.00028 -0.00009 -0.00027 0.00010 0.00013 0.00009 0.00012 0.00013 0.00021 0.00020 0.00027 -0.00013 -0.00020 -0.00020 -0.00027 -0.00004 0.00000 -0.00010 -0.00007 0.00003 0.00000 0.00008 0.00005 -0.00022 -0.00030 -0.00056 -0.00064 0.00023 0.00031 0.00056 0.00064 0.00011 -0.00020 -0.00001 -0.00032 -0.00010 0.00019 0.00002 0.00032 0.00000 0.00018 -0.00018 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00030 -0.00004 0.00027 0.00000 -0.00029 0.00002 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="314">2.69237 2.68641 2.69236 2.68641 2.52799 2.65129 2.52800 2.65129 2.74425 2.74419 2.71164 2.74424 2.74419 2.71164 2.76472 2.66462 2.76471 2.66462 2.70804 2.71099 2.70804 2.71099 2.63868 2.63867 2.74779 2.68963 2.69313 2.74779 2.68963 2.69313 2.68795 2.06740 2.68795 2.06740 2.64107 2.06517 2.64107 2.06518 2.63811 2.07162 2.63811 2.07162 2.63629 2.07211 2.63629 2.07212 2.06913 2.06913 2.65341 2.06757 2.06757 2.64826 2.06795 2.06795 2.05168 2.05168 2.70073 2.07019 2.70074 2.07019 2.06975 2.06975 1.83777 1.83777 1.84620 1.84620 2.06815 2.15618 2.05849 2.06815 2.15617 2.05850 2.13727 2.08352 2.06226 2.13725 2.08353 2.06228 2.09313 2.08484 2.10509 2.09312 2.08484 2.10510 2.03754 1.85092 2.39230 2.03755 1.85093 2.39227 2.11894 2.08135 2.08288 2.11895 2.08134 2.08288 2.11991 2.07499 2.08800 2.11990 2.07499 2.08801 1.95610 2.06980 2.25725 1.95610 2.06980 2.25724 2.11629 2.08732 2.07883 2.11628 2.08731 2.07884 2.10233 2.07544 2.10540 2.10233 2.07544 2.10540 2.11274 2.06855 2.10185 2.11274 2.06855 2.10185 2.09781 2.08347 2.10173 2.09781 2.08347 2.10173 2.09998 2.08451 2.09867 2.09998 2.08451 2.09868 2.10033 2.07196 2.11090 2.10033 2.07196 2.11090 1.93377 2.10504 2.24297 1.93376 2.10506 2.24297 2.10450 2.09059 2.08804 2.10449 2.09059 2.08804 2.08840 2.10238 2.09223 2.08841 2.10238 2.09223 -3.08515 -0.00565 0.00593 -3.12706 3.08512 0.00566 -0.00593 3.12701 -0.00361 3.12821 -0.00021 3.08915 0.00361 -3.12817 0.00022 -3.08918 -3.06519 0.05849 0.10654 -3.05296 -0.03653 3.12215 3.07662 -0.04788 -3.13294 0.05063 0.03864 -3.06098 3.06517 -0.05848 -0.10657 3.05296 0.03653 -3.12217 -3.07662 0.04787 3.13297 -0.05058 -0.03861 3.06102 -2.69972 0.52954 0.45958 -2.59435 -0.03630 3.13102 3.08814 -0.02772 2.69958 -0.52973 -0.45974 2.59413 0.03630 -3.13102 -3.08813 0.02774 -0.00895 3.13965 3.11536 -0.01923 0.02042 -3.13135 -3.10396 0.02745 0.00895 -3.13966 -3.11534 0.01924 -0.02042 3.13136 3.10395 -0.02746 0.00380 -3.08034 3.06394 -0.02020 -0.00381 3.08037 -3.06391 0.02027 0.01298 -3.11830 -3.13386 0.01805 3.13540 0.00093 -0.00095 -3.13542 -3.13549 0.00502 0.00096 3.14148 -0.01328 3.11795 3.13359 -0.01837 -3.13535 -0.00090 0.00096 3.13541 3.13548 -0.00504 -0.00095 -3.14147 -0.00998 -3.13143 3.10570 -0.01575 0.00998 3.13144 -3.10570 0.01576 -0.00105 -3.13039 3.09877 -0.03057 0.00103 3.13038 -3.09880 0.03054 0.03277 -3.12918 -3.11595 0.00529 -0.03277 3.12917 3.11596 -0.00529 0.01785 3.13963 -3.11338 0.00841 -0.01784 -3.13963 3.11337 -0.00842 -0.00002 -3.13441 3.13439 0.00000 -0.00002 3.14048 -3.14051 -0.00001 -0.02796 3.13332 3.10139 -0.02051 0.02796 -3.13332 -3.10140 0.02051</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">0.000178 0.000036 0.005296 0.001389</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">-9.760954e-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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 31 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">11 17 12 18 17 31 18 32 7 9 19 8 10 20 11 15 12 16 21 23 22 24 31 32 17 27 29 18 28 30 25 37 26 38 33 39 34 40 25 41 26 42 35 43 36 44 45 46 28 47 48 30 49 50 51 52 35 53 36 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4246 1.4215 1.4246 1.4215 1.3378 1.4029 1.3378 1.403 1.4521 1.4522 1.4348 1.4521 1.4522 1.4348 1.463 1.4101 1.463 1.4101 1.433 1.4346 1.433 1.4346 1.3964 1.3964 1.4541 1.4232 1.4251 1.4541 1.4232 1.4251 1.4224 1.094 1.4224 1.094 1.3976 1.0929 1.3976 1.0929 1.396 1.0962 1.396 1.0962 1.395 1.0965 1.395 1.0965 1.0949 1.0949 1.4041 1.0941 1.0941 1.4013 1.0943 1.0943 1.0856 1.0856 1.4291 1.0955 1.4291 1.0955 1.0952 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">11 12 17 18 7 7 9 8 8 10 5 5 11 6 6 12 5 5 21 6 6 22 1 1 7 2 2 8 17 17 27 18 18 28 7 7 25 8 8 26 1 1 3 2 2 4 5 5 33 6 6 34 9 9 25 10 10 26 9 9 35 10 10 36 15 15 21 16 16 22 13 13 28 14 14 27 13 13 30 14 14 29 3 3 11 4 4 12 19 19 35 20 20 36 23 23 33 24 24 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">17 18 31 32 9 19 19 10 20 20 11 15 15 12 16 16 21 23 23 22 24 24 7 31 31 8 32 32 27 29 29 28 30 30 25 37 37 26 38 38 3 13 13 4 14 14 33 39 39 34 40 40 25 41 41 26 42 42 35 43 43 36 44 44 21 45 45 22 46 46 28 47 47 27 48 48 30 49 49 29 50 50 11 51 51 12 52 52 35 53 53 36 54 54 33 55 55 34 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">105.3282 105.3279 105.8026 105.8026 118.5006 123.5384 117.9397 118.5004 123.5384 117.9399 122.4424 119.3763 118.1729 122.4422 119.3767 118.1727 119.922 119.4493 120.6213 119.9219 119.4492 120.6216 116.7546 106.0384 137.0644 116.7549 106.0389 137.0634 121.4031 119.2571 119.3391 121.4034 119.2567 119.3392 121.4565 118.8852 119.6419 121.4563 118.885 119.6423 112.0423 118.5867 129.3689 112.0424 118.5869 129.3686 121.2605 119.5995 119.0972 121.2604 119.599 119.0978 120.4564 118.916 120.6265 120.4566 118.9159 120.6264 121.0536 118.5279 120.4159 121.0536 118.528 120.4158 120.1992 119.3828 120.4079 120.1991 119.383 120.4079 120.3204 119.4354 120.2431 120.3202 119.435 120.2436 120.3405 118.7091 120.9504 120.3405 118.7092 120.9503 110.7873 120.6284 128.5072 110.7871 120.6289 128.5069 120.5758 119.7752 119.6453 120.5757 119.7752 119.6454 119.6566 120.4481 119.8859 119.6567 120.4479 119.8859</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="151">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 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">17 17 11 11 18 18 12 12 31 31 17 17 32 32 18 18 9 9 19 19 7 7 19 19 7 7 9 9 10 10 20 20 8 8 20 20 8 8 10 10 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 1 1 7 7 2 2 8 8 27 27 29 29 17 17 29 29 17 17 27 27 28 28 30 30 18 18 30 30 18 18 28 28 7 7 37 37 8 8 38 38 5 5 39 39 6 6 40 40 9 9 41 41 10 10 42 42 9 9 43 43 10 10 44 44 13 13 47 47 13 13 49 49 19 19 53 53 20 20 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 29 29 29 29 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">11 11 17 17 12 12 18 18 17 17 31 31 18 18 32 32 7 7 7 7 9 9 9 9 19 19 19 19 8 8 8 8 10 10 10 10 20 20 20 20 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 31 31 31 31 32 32 32 32 17 17 17 17 27 27 27 27 29 29 29 29 18 18 18 18 28 28 28 28 30 30 30 30 25 25 25 25 26 26 26 26 33 33 33 33 34 34 34 34 25 25 25 25 26 26 26 26 35 35 35 35 36 36 36 36 28 28 28 28 30 30 30 30 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">7 31 3 13 8 32 4 14 1 13 11 51 2 14 12 52 11 15 11 15 21 23 21 23 33 39 33 39 12 16 12 16 22 24 22 24 34 40 34 40 1 31 1 31 25 37 25 37 2 32 2 32 26 38 26 38 25 41 25 41 35 43 35 43 26 42 26 42 36 44 36 44 3 51 3 51 4 52 4 52 1 3 1 3 28 47 28 47 30 49 30 49 2 4 2 4 27 48 27 48 29 50 29 50 21 45 21 45 22 46 22 46 35 53 35 53 36 54 36 54 15 45 15 45 16 46 16 46 33 55 33 55 34 56 34 56 14 48 14 48 14 50 14 50 23 55 23 55 24 56 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">-176.7307 -0.3306 0.328 -179.1932 176.7276 0.3295 -0.328 179.1917 -0.1819 179.2743 -0.0412 177.0281 0.1829 -179.2716 0.0395 -177.0283 -175.5527 3.376 6.1616 -174.9097 -2.1135 178.8677 176.2691 -2.7498 -179.4907 2.911 2.2147 -175.3837 175.5512 -3.3769 -6.1654 174.9066 2.1133 -178.8688 -176.2672 2.7507 179.4929 -2.9086 -2.2147 175.3838 -154.7095 30.3729 26.3495 -148.5682 -2.0911 179.3861 176.8833 -1.6395 154.6988 -30.3864 -26.3608 148.554 2.0923 -179.3856 -176.8815 1.6407 -0.5109 179.8713 178.4962 -1.1216 1.1793 -179.4104 -177.8325 1.5777 0.512 -179.8715 -178.4942 1.1223 -1.1804 179.4106 177.8304 -1.5786 0.24 -176.537 175.5189 -1.2581 -0.2383 176.5371 -175.5144 1.261 0.7062 -178.7198 -179.5949 0.9792 179.6393 0.0372 -0.0594 -179.6614 -179.645 0.2954 0.0602 180.0006 -0.7238 178.7004 179.5788 -0.997 -179.6368 -0.0358 0.0603 179.6613 179.6442 -0.2962 -0.0595 -179.9998 -0.5793 -179.43 177.9324 -0.9182 0.5791 179.4296 -177.9321 0.9185 -0.0581 -179.3579 177.5521 -1.7477 0.0573 179.3572 -177.5529 1.747 1.8898 -179.2714 -178.499 0.3398 -1.8907 179.2706 178.4994 -0.3393 1.0164 179.8991 -178.3828 0.4999 -1.0159 -179.8983 178.3819 -0.5004 -0.0009 -179.5987 179.598 0.0002 -0.0008 179.9382 -179.9398 -0.0008 -1.6018 179.509 177.6989 -1.1903 1.6024 -179.509 -177.6984</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-3.49464"
                                 y3="-0.500463"
                                 z3="-0.133377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.495042"
                                 y3="-0.505576"
                                 z3="-0.134387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.735072"
                                 y3="-2.276936"
                                 z3="1.268668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.733265"
                                 y3="-2.283469"
                                 z3="1.266233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-6.854601"
                                 y3="0.809809"
                                 z3="-0.017417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.857047"
                                 y3="0.799323"
                                 z3="-0.019058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.759543"
                                 y3="0.153385"
                                 z3="-0.682649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.760732"
                                 y3="0.144999"
                                 z3="-0.684287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.730099"
                                 y3="1.616243"
                                 z3="-0.792932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.733432"
                                 y3="1.604983"
                                 z3="-0.79438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.868516"
                                 y3="-0.728798"
                                 z3="0.0552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.868641"
                                 y3="-0.736295"
                                 z3="0.053342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.39742"
                                 y3="-1.486509"
                                 z3="0.643822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.396599"
                                 y3="-1.488774"
                                 z3="0.643128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.549064"
                                 y3="0.340087"
                                 z3="-2.035034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.550006"
                                 y3="0.332901"
                                 z3="-2.036468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.854055"
                                 y3="-1.494779"
                                 z3="0.650827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.853222"
                                 y3="-1.499414"
                                 z3="0.649403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.088961"
                                 y3="0.696469"
                                 z3="1.390158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.09183"
                                 y3="0.684647"
                                 z3="1.388339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.493522"
                                 y3="1.776765"
                                 z3="-2.19488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.496544"
                                 y3="1.766781"
                                 z3="-2.196129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.836394"
                                 y3="2.265085"
                                 z3="-0.155674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.840934"
                                 y3="2.251762"
                                 z3="-0.157125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.425064"
                                 y3="1.160563"
                                 z3="-2.796489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.426942"
                                 y3="1.152558"
                                 z3="-2.797728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.696282"
                                 y3="-0.489788"
                                 z3="-0.058261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.696729"
                                 y3="-0.490918"
                                 z3="-0.058608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.698375"
                                 y3="-2.482865"
                                 z3="1.347378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.696288"
                                 y3="-2.483996"
                                 z3="1.347033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.01133"
                                 y3="-1.809583"
                                 z3="0.902642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.010103"
                                 y3="-1.817932"
                                 z3="0.89992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.15387"
                                 y3="1.333542"
                                 z3="1.976006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="8.157925"
                                 y3="1.319736"
                                 z3="1.974188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.04456"
                                 y3="2.123943"
                                 z3="1.192651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="9.049446"
                                 y3="2.10938"
                                 z3="1.191017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.7092"
                                 y3="-0.144832"
                                 z3="-2.535726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.709216"
                                 y3="-0.150421"
                                 z3="-2.537147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.400899"
                                 y3="0.105724"
                                 z3="1.99588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.403154"
                                 y3="0.094487"
                                 z3="1.993934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.176282"
                                 y3="2.400266"
                                 z3="-2.772021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.180002"
                                 y3="2.389652"
                                 z3="-2.773126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.505318"
                                 y3="2.872376"
                                 z3="-0.764258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.510497"
                                 y3="2.858501"
                                 z3="-0.765559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.232476"
                                 y3="1.284196"
                                 z3="-3.861755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.234136"
                                 y3="1.277161"
                                 z3="-3.862842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.248258"
                                 y3="0.282657"
                                 z3="-0.598698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.249688"
                                 y3="0.280635"
                                 z3="-0.599313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.251378"
                                 y3="-3.25328"
                                 z3="1.893402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.248312"
                                 y3="-3.255313"
                                 z3="1.892773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.90444"
                                 y3="-2.291086"
                                 z3="1.266591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.902606"
                                 y3="-2.301166"
                                 z3="1.263066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.333345"
                                 y3="1.248676"
                                 z3="3.047417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.337728"
                                 y3="1.233838"
                                 z3="3.045462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.884048"
                                 y3="2.612646"
                                 z3="1.685195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.889846"
                                 y3="2.59652"
                                 z3="1.683553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C32H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.3545999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C32H20N2O2/c1-3-11-25-21(7-1)9-5-13-27(25)29-19-33-31(35-29)23-15-17-24(18-16-23)32-34-20-30(36-32)28-14-6-10-22-8-2-4-12-26(22)28/h1-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,25,26,23,24,21,22,19,20,15,16,27,29,28,30,31,32,9,10,13,14,5,6,7,8,11,12,17,18,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2/rA:56OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;;;s7;s8;s1s3s13;s2s4s14;s5;s6;s9;s10;s9;s10;s15s21;s16s22;s13;s14s27;s13;s14s29;s3s11;s4s12;s19;s20;s23s33;s24s34;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2669103 0.0300698 0.0287879</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-9.99292 -9.97355 -9.97355 -9.93706 -9.93706 -9.93319 -9.93317 -9.93029 -9.93029 -9.92568 -9.92568 -9.92221 -9.92221 -9.91503 -9.91469 -9.91469 -9.91465 -9.91318 -9.91290 -9.91290 -9.91281 -9.91232 -9.91232 -9.91061 -9.91061 -9.91032 -9.91032 -9.91006 -9.91006 -9.90855 -9.90855 -1.04469 -1.04462 -0.85587 -0.85574 -0.81464 -0.81428 -0.80460 -0.76725 -0.76508 -0.75068 -0.73713 -0.72188 -0.69729 -0.69151 -0.68459 -0.68456 -0.68045 -0.66572 -0.65534 -0.60600 -0.59426 -0.58768 -0.57614 -0.56966 -0.56627 -0.56305 -0.55942 -0.54368 -0.53795 -0.52143 -0.51644 -0.49478 -0.48584 -0.47313 -0.46787 -0.46768 -0.45837 -0.45631 -0.45495 -0.43249 -0.42629 -0.42470 -0.42224 -0.42101 -0.40551 -0.40389 -0.40303 -0.39559 -0.39085 -0.38860 -0.38478 -0.38370 -0.38306 -0.38279 -0.36563 -0.36550 -0.36462 -0.36346 -0.35015 -0.34948 -0.34678 -0.33800 -0.33756 -0.33091 -0.31206 -0.30999 -0.30802 -0.30484 -0.30461 -0.30176 -0.30142 -0.29450 -0.28871 -0.27875 -0.27230 -0.26487 -0.23982 -0.23707 -0.23652 -0.23339 -0.23290 -0.23281 -0.21470 -0.20126 -0.18920</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="279">-0.09891 -0.08133 -0.07526 -0.04864 -0.04773 -0.04723 -0.04270 -0.03189 -0.01961 0.00275 0.01010 0.04156 0.04344 0.04412 0.07959 0.08224 0.09719 0.09815 0.09915 0.10122 0.10358 0.11071 0.11517 0.11862 0.12095 0.12161 0.12210 0.12327 0.13277 0.13283 0.13819 0.13887 0.14219 0.14409 0.14523 0.14664 0.15404 0.16014 0.16486 0.16690 0.17522 0.18368 0.18759 0.18945 0.19628 0.19776 0.20407 0.20605 0.20940 0.21039 0.21474 0.21581 0.21835 0.22417 0.22812 0.23417 0.23760 0.24658 0.24732 0.25180 0.25191 0.25313 0.25656 0.26587 0.26981 0.27017 0.27216 0.28091 0.28570 0.28867 0.28954 0.28992 0.29569 0.29777 0.30199 0.30854 0.31648 0.31692 0.32013 0.32206 0.32457 0.32576 0.33083 0.33110 0.33562 0.33905 0.34039 0.35227 0.35339 0.35635 0.35642 0.35895 0.36097 0.36265 0.36290 0.36574 0.36821 0.36922 0.37498 0.38039 0.38091 0.38208 0.38576 0.38650 0.39052 0.39271 0.39585 0.39697 0.39864 0.40065 0.40102 0.40476 0.40739 0.41161 0.41365 0.42428 0.42507 0.42868 0.42941 0.43124 0.43375 0.43836 0.44095 0.44248 0.44860 0.45290 0.45434 0.46872 0.46916 0.48069 0.48400 0.49059 0.49561 0.50294 0.50787 0.51667 0.51885 0.51957 0.52576 0.53166 0.55107 0.55957 0.56347 0.56640 0.56958 0.57290 0.57847 0.58911 0.59365 0.59933 0.61027 0.61202 0.61571 0.62050 0.62269 0.62682 0.63739 0.64244 0.64407 0.65565 0.65760 0.66008 0.67212 0.67405 0.67812 0.68521 0.70190 0.70584 0.71074 0.72595 0.72703 0.74384 0.74829 0.76216 0.76430 0.77353 0.77565 0.78671 0.80351 0.80815 0.83317 0.83638 0.85121 0.85396 0.85738 0.86079 0.89330 0.90353 0.90967 0.91619 0.93388 0.93495 0.93923 0.94396 0.95240 0.95594 0.96026 0.96138 0.97758 0.97811 0.99330 0.99356 1.00943 1.01026 1.02824 1.04112 1.04890 1.06233 1.06345 1.07408 1.09996 1.11804 1.12401 1.12532 1.15307 1.15931 1.16614 1.16681 1.18307 1.18976 1.20976 1.21115 1.21674 1.24239 1.24686 1.25987 1.26323 1.26827 1.28313 1.29938 1.31259 1.32876 1.33025 1.43474 1.44288 1.44705 1.45870 1.46825 1.48016 1.48019 1.49150 1.77048 1.79156 22.25399 22.30163 22.35086 22.46790 22.46797 22.47284 22.49925 22.50948 22.54838 22.56519 22.56528 22.57069 22.57868 22.58005 22.61359 22.61369 22.64756 22.64808 22.67603 22.67969 22.68245 22.68828 22.70877 22.70906 22.72868 22.72907 22.75119 22.77717 22.77750 22.80275 22.80802 22.80938 31.52935 31.53833 41.51871 41.52223</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.4975 -210.1448 -189.6934</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0399 -0.0012 -2.4005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.2811 -25.3662 -4.9149 -0.0399 -0.0012 -2.4005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.2428 -24.4771 -52.6592 -0.4740 223.8399 16.6192 -0.1276 20.4075 -20.9337 -0.1013</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-38568.8691 -3170.1762 -2286.4582 12.8133 2.8501 14.4980 457.1654 2.5711 443.5823 -7320.5366 -6779.9857 -909.2312 -44.0124 0.9836 4.5046</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.006467">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-0.182354"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-1.849069"
                                 z3="1.550794">
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                              </property>
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                           <atom elementType="N"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              </property>
                           </atom>
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                                 y3="-0.424722"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-1.075821"
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                              <property dictRef="g:atomicType">
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                                 id="a15"
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                           <atom elementType="C"
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                                 x3="-2.87451"
                                 y3="-1.087704"
                                 z3="0.828063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="2.874271"
                                 y3="-1.092033"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="-7.730745"
                                 y3="0.306729"
                                 z3="1.244216">
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                              </property>
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                           <atom elementType="C"
                                 id="a20"
                                 x3="7.732469"
                                 y3="0.295744"
                                 z3="1.242556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.734669"
                                 y3="1.730091"
                                 z3="-2.266704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.738181"
                                 y3="1.717248"
                                 z3="-2.269114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-9.521906"
                                 y3="1.58276"
                                 z3="-0.537645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="9.525323"
                                 y3="1.568296"
                                 z3="-0.540091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-6.419799"
                                 y3="1.494335"
                                 z3="-2.672017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="6.422944"
                                 y3="1.483168"
                                 z3="-2.67421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-0.701561"
                                 y3="-0.163492"
                                 z3="-0.020972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="0.702546"
                                 y3="-0.16456"
                                 z3="-0.021127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.701364"
                                 y3="-1.986853"
                                 z3="1.628124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="0.699936"
                                 y3="-1.987906"
                                 z3="1.627983">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.999676"
                                 y3="-1.441319"
                                 z3="1.200616">
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                                 x3="4.998971"
                                 y3="-1.44869"
                                 z3="1.199815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-9.039797"
                                 y3="0.592649"
                                 z3="1.641459">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="9.04194"
                                 y3="0.580048"
                                 z3="1.639578">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.952341"
                                 y3="1.221502"
                                 z3="0.739186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="9.955318"
                                 y3="1.207126"
                                 z3="0.736914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.501993"
                                 y3="0.591956"
                                 z3="-2.155576">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.503889"
                                 y3="0.583786"
                                 z3="-2.157159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.041292"
                                 y3="-0.137686"
                                 z3="1.966357">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.042426"
                                 y3="-0.147323"
                                 z3="1.964965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.440689"
                                 y3="2.241621"
                                 z3="-2.931204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.444878"
                                 y3="2.227437"
                                 z3="-2.933927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.203866"
                                 y3="2.089691"
                                 z3="-1.230611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="10.207955"
                                 y3="2.073904"
                                 z3="-1.233364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.076455"
                                 y3="1.823324"
                                 z3="-3.658272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.079998"
                                 y3="1.812146"
                                 z3="-3.660607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.25215"
                                 y3="0.542015"
                                 z3="-0.650357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.254076"
                                 y3="0.540108"
                                 z3="-0.650627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.264629"
                                 y3="-2.682146"
                                 z3="2.25808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.26228"
                                 y3="-2.684037"
                                 z3="2.257836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.868435"
                                 y3="-1.942011"
                                 z3="1.616732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.867058"
                                 y3="-1.950538"
                                 z3="1.615944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-9.366924"
                                 y3="0.343358"
                                 z3="2.656784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="9.368769"
                                 y3="0.330854"
                                 z3="2.655023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.978029"
                                 y3="1.433103"
                                 z3="1.059672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="10.981318"
                                 y3="1.417466"
                                 z3="1.057231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C32H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.3545999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C32H20N2O2/c1-3-11-25-21(7-1)9-5-13-27(25)29-19-33-31(35-29)23-15-17-24(18-16-23)32-34-20-30(36-32)28-14-6-10-22-8-2-4-12-26(22)28/h1-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,25,26,23,24,21,22,19,20,15,16,27,29,28,30,31,32,9,10,13,14,5,6,7,8,11,12,17,18,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2/rA:56OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;;;s7;s8;s1s3s13;s2s4s14;s5;s6;s9;s10;s9;s10;s15s21;s16s22;s13;s14s27;s13;s14s29;s3s11;s4s12;s19;s20;s23s33;s24s34;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3434553 0.0275443 0.0260399</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= 356 356 356 356 356 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 32896 NPrTT= 171636 LenC2= 20283 LenP2D= 61663.</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= 400 RedAO= T EigKep= 4.25D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 350 350 350 350 350 MxSgAt= 56 MxSgA2= 56.</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">-1488.98065111245</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.08450410068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103852988233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.27002715189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185523051209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.47554133992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.794485811966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.30468780541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.829146465490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38771609850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083028293086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38963161067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001915512174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38981880829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187197615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38983342148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014613192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38991171670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078295217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38993559127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023874575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38992139954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014191728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38994051281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019113261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38994103501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000522200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38994104577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38994104628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38994104632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.38994104642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-1489.38994105</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.483323948897e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.659028451611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.588999044011e+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=      503462 IEndB=      503462 NGot=   402653184 MDV=   402326763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326763 LenY=   402166322</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">8.19584056e-04 1.18560467e+00 -7.99091688e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 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 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003739178 -0.000792323 -0.001305070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003739456 -0.000786205 -0.001305985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002285116 -0.007996883 0.005648567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002297103 -0.007993661 0.005646159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006167970 -0.007830985 0.006373112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006174717 -0.007824285 0.006369850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003629534 -0.004709436 0.014306577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003629117 -0.004725770 0.014300436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010921397 0.009516386 -0.008851280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010929730 0.009503111 -0.008849155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005645344 0.005926380 -0.004194426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005650490 0.005919434 -0.004193846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018328022 -0.003007057 0.002369870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018324185 -0.003039084 0.002359106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377517 0.003940454 -0.016359005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003377373 0.003956749 -0.016352539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003154570 0.001927188 -0.002259631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003152495 0.001930541 -0.002254780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013341395 -0.009274344 -0.004969677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013357173 -0.009249853 -0.004969991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013321009 0.007542980 0.007017178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013335858 0.007519479 0.007016887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003020861 0.001520638 -0.015708888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003023621 0.001536864 -0.015706575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013627549 -0.005890476 -0.010012169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013640294 -0.005864581 -0.010011258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000877856 0.008699808 -0.006513276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000888800 0.008699526 -0.006511138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186286 -0.009859571 0.007436359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198318 -0.009858960 0.007432677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011446667 -0.000616044 0.003408159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011444027 -0.000599765 0.003412853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012248895 0.007064455 0.009421901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012261928 0.007038980 0.009421464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005659298 -0.000085773 0.016094143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005665472 -0.000104149 0.016090654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001608559 -0.001997852 0.000308021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001611999 -0.001995915 0.000306939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001305603 -0.000949271 0.001493387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306362 -0.000948443 0.001492741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002777372 0.002385917 -0.002327582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002779682 0.002382877 -0.002326865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002872544 0.002829818 -0.002622523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875289 0.002826609 -0.002621476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182431 0.000792946 -0.003802936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181970 0.000795732 -0.003802188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000509042 0.000337945 -0.000100151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000509489 0.000337468 -0.000100766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322416 0.000668786 -0.000583934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001323448 0.000666280 -0.000584463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005180308 -0.001799994 0.000653587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005176852 -0.001808366 0.000649724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000380086 -0.000743284 0.004006614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379563 -0.000744975 0.004006161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003638426 0.002418310 0.001078981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003642729 0.002411643 0.001079467</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018328022</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006743215</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40373816459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40413477676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396612168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40413114477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003631983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40413668958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005544805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40392049600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000216193574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40394744183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026945825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40393734279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010099042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40394851791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011175123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40394894838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000430472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40394895138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40394895197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40394895214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40394895211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1489.40394895</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.482048351822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.569525184087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.544902612135e+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=      503462 IEndB=      503462 NGot=   402653184 MDV=   402326763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326763 LenY=   402166322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string" dictRef="x:label" size="400">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="400">-18.841133 -18.841132 -14.012487 -14.012485 -9.997181 -9.997167 -9.979669 -9.979668 -9.940510 -9.940509 -9.938440 -9.938438 -9.937940 -9.937922 -9.931988 -9.931988 -9.927275 -9.927275 -9.920312 -9.919978 -9.917542 -9.917541 -9.916900 -9.916899 -9.916882 -9.916540 -9.916436 -9.916436 -9.915821 -9.915820 -9.915451 -9.915451 -9.915094 -9.915094 -9.913729 -9.913729 -1.039434 -1.039370 -0.856841 -0.856702 -0.808139 -0.807720 -0.798929 -0.762638 -0.759822 -0.747411 -0.734264 -0.720062 -0.695945 -0.689577 -0.682185 -0.682137 -0.678421 -0.662995 -0.652829 -0.606856 -0.592997 -0.586873 -0.576290 -0.569735 -0.565010 -0.559180 -0.557376 -0.541876 -0.537444 -0.522714 -0.516496 -0.492725 -0.484075 -0.473130 -0.468479 -0.466372 -0.458287 -0.452707 -0.452127 -0.432579 -0.424617 -0.423708 -0.422930 -0.422480 -0.407187 -0.402870 -0.402210 -0.392954 -0.392910 -0.388800 -0.384133 -0.382652 -0.381866 -0.381244 -0.365140 -0.364997 -0.361578 -0.360036 -0.346655 -0.345701 -0.344600 -0.340975 -0.340939 -0.334979 -0.311902 -0.310534 -0.307596 -0.305273 -0.304705 -0.303836 -0.302186 -0.294087 -0.289420 -0.281714 -0.275756 -0.262765 -0.240625 -0.239953 -0.239773 -0.234609 -0.232482 -0.232476 -0.217495 -0.197656 -0.185127 -0.107688 -0.089902 -0.078543 -0.051606 -0.051389 -0.050512 -0.046087 -0.035196 -0.020303 0.007834 0.012741 0.037026 0.041068 0.042467 0.066360 0.067864 0.093078 0.093212 0.095299 0.097136 0.100585 0.109640 0.112525 0.112862 0.115631 0.117213 0.119040 0.119429 0.127905 0.128177 0.133369 0.134751 0.136872 0.137603 0.148230 0.151954 0.156987 0.159905 0.165128 0.167097 0.176430 0.178545 0.184867 0.185165 0.191959 0.195674 0.197385 0.199829 0.206430 0.207813 0.208853 0.213611 0.219660 0.223811 0.225750 0.229660 0.236179 0.243868 0.245281 0.248282 0.249654 0.255159 0.255894 0.257659 0.265662 0.270428 0.270563 0.273720 0.282442 0.284331 0.285867 0.290845 0.290982 0.293534 0.298728 0.305782 0.311762 0.312974 0.314757 0.319235 0.323601 0.324660 0.327089 0.329078 0.330894 0.337269 0.340780 0.344935 0.347519 0.348408 0.352149 0.354465 0.354864 0.358845 0.361657 0.361667 0.365206 0.365519 0.374083 0.376379 0.376775 0.380287 0.382440 0.383312 0.383702 0.391547 0.391640 0.392445 0.395438 0.398308 0.400496 0.401404 0.402207 0.407429 0.408075 0.417738 0.418923 0.423362 0.425169 0.426566 0.426873 0.430411 0.434995 0.436595 0.440879 0.445663 0.446000 0.455353 0.457790 0.472321 0.480480 0.482847 0.487339 0.498808 0.499477 0.500044 0.502910 0.513763 0.519417 0.526188 0.546680 0.557762 0.560012 0.561908 0.564467 0.571354 0.577646 0.584005 0.588010 0.593388 0.597958 0.600458 0.602619 0.611646 0.614365 0.620318 0.626147 0.630295 0.632943 0.641108 0.644043 0.645889 0.662363 0.663570 0.679792 0.687734 0.689885 0.704147 0.709763 0.719664 0.721855 0.736070 0.749960 0.750351 0.760570 0.770382 0.771483 0.792752 0.798700 0.806193 0.826687 0.832716 0.855998 0.873495 0.878882 0.892021 0.897215 0.898976 0.919471 0.923997 0.936462 0.937895 0.939524 0.948542 0.953599 0.954949 0.964823 0.970356 0.978214 0.978507 0.989611 0.990052 0.999295 1.001359 1.027660 1.031533 1.045877 1.047174 1.056548 1.073350 1.095648 1.112380 1.118266 1.125202 1.147158 1.151099 1.162348 1.162804 1.193539 1.196943 1.208707 1.211109 1.212721 1.231552 1.231954 1.249984 1.269410 1.276293 1.280394 1.296771 1.299939 1.323832 1.325048 1.424852 1.433697 1.445036 1.454604 1.466951 1.468121 1.473434 1.485027 1.767137 1.786451 22.249641 22.293854 22.351230 22.464863 22.465969 22.466966 22.498798 22.506899 22.543127 22.563910 22.563911 22.565380 22.576754 22.577199 22.607839 22.608284 22.636689 22.637043 22.671539 22.671767 22.680534 22.681753 22.691078 22.691516 22.726942 22.727036 22.739112 22.758813 22.760171 22.783125 22.785119 22.789380 31.529230 31.537138 41.518034 41.521171</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="400">29.115093 29.115167 22.046028 22.046227 15.952566 15.954167 15.954466 15.954471 15.953371 15.953507 15.953378 15.953558 15.952598 15.954608 15.953604 15.953611 15.953446 15.953509 15.953895 15.954380 15.954017 15.954136 15.953866 15.953864 15.953848 15.954257 15.955500 15.955505 15.955362 15.955424 15.954327 15.954373 15.955466 15.955468 15.953894 15.953905 2.372624 2.372655 2.217799 2.220981 1.499349 1.494927 1.512134 1.581538 1.546003 1.597568 1.632327 1.615569 1.719322 1.619823 1.642959 1.644154 1.728301 1.659746 1.748215 1.670235 1.594010 1.647798 1.571918 1.513065 1.509657 1.546151 1.498561 1.749642 1.570654 1.687516 1.665913 1.238816 1.306186 1.369197 1.525479 1.404714 1.448313 1.236589 1.237733 1.381610 1.390686 1.490442 1.410895 1.421968 1.508841 1.343520 1.362274 1.547158 1.340804 1.325873 1.280111 1.463249 1.430766 1.418588 1.396034 1.386403 0.967448 0.975834 1.985046 2.016997 1.122210 1.372510 1.318582 1.667070 1.398781 1.224371 1.412191 1.435720 1.398874 1.452763 1.222914 1.527764 1.794828 1.418932 1.202088 1.175755 1.990108 1.984750 1.151444 1.258984 1.183596 1.184836 1.321840 1.290249 1.395468 1.665712 1.478866 1.511416 1.474028 1.436032 1.539650 1.522774 1.520378 1.748515 1.694961 1.691127 1.852348 1.724898 1.813320 2.092414 2.185991 1.213640 1.285037 1.526950 1.413945 1.301695 1.777378 1.796860 1.614950 1.453961 1.730975 1.215086 1.294364 1.460663 1.464831 1.350702 1.421280 1.253239 1.179367 1.390005 1.731518 1.390286 1.479599 1.342314 1.426858 1.385973 1.556464 1.352737 1.416146 1.646823 1.220912 1.477316 1.419029 1.236752 1.541992 1.139273 1.330371 1.328771 1.367857 1.328809 1.266994 1.048409 1.301742 1.371263 1.173005 1.238968 1.840340 1.372625 1.631827 1.669255 1.432450 1.556060 1.536861 1.823732 1.250229 1.455365 1.412737 1.404775 1.471607 1.440012 1.422359 1.598837 1.420184 1.402511 1.664263 1.795718 1.380189 1.895129 1.692935 1.716055 1.553215 1.780943 1.681216 1.585629 2.117758 1.949748 2.022919 1.686338 1.554118 1.880789 1.654092 1.834401 1.945071 1.831890 1.869945 1.558965 1.601535 1.474115 1.537898 1.928877 1.899721 1.896351 1.707907 1.690301 2.164182 1.709075 1.818243 2.360077 1.837566 1.639143 2.062501 2.047419 2.329582 2.244026 1.774271 1.778941 2.337073 1.624287 1.953834 2.050166 1.922189 2.215707 2.005248 2.234608 2.113578 1.955371 1.805292 2.296998 2.178348 2.239405 1.618237 2.343186 2.478253 1.707225 2.080421 1.947547 2.124589 1.853284 1.964834 2.203633 1.996131 1.835427 1.964676 2.094014 2.412917 2.643364 2.380299 2.297942 2.624730 2.472259 2.180294 2.802699 2.497489 2.314138 2.727286 3.390182 2.761572 2.350534 2.369777 3.008500 2.698138 2.863633 2.009497 2.434866 2.547309 2.500135 2.303219 2.098958 2.219905 2.225447 1.885982 1.974149 2.237227 2.102563 2.457557 2.322381 2.371389 2.565941 2.806589 2.525402 2.814647 2.637621 2.631892 2.814219 2.842025 2.951980 2.972304 2.931983 2.841265 2.772766 2.807892 2.908498 2.887506 2.948694 2.910977 2.947628 2.948157 2.878334 2.855116 2.922923 2.948589 2.982376 2.887169 2.914218 2.944852 2.937798 2.859828 2.681153 2.728358 2.925602 2.955439 2.622841 2.594672 2.729659 2.879703 2.856847 2.743814 2.920284 2.914242 2.896457 2.845027 2.976248 2.938838 2.824181 2.936145 3.255435 2.823644 2.851732 2.986324 2.930081 2.888175 3.608417 3.193179 2.926944 3.149707 3.594100 5.433591 5.435543 57.411602 57.410378 57.410935 57.411112 57.406631 57.408586 57.406332 57.405467 57.403817 57.400452 57.400489 57.406520 57.406526 57.406391 57.406162 57.405927 57.402021 57.401894 57.398622 57.398972 57.403724 57.389546 57.403787 57.403402 57.396462 57.397367 57.399142 57.389957 57.390558 57.379072 57.376314 57.379916 80.068088 80.068410 105.842759 105.842683</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.482048351822D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7836.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 15:26:58 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="400">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="400">1.13242 0.85920 0.95616 0.91155 1.01808 1.19431 1.19768 0.22004 0.38996 0.40355 1.13242 0.85920 0.95616 0.91155 1.01794 1.19448 1.19765 0.21990 0.39015 0.40350 1.15983 0.83022 0.89105 0.77001 0.91614 1.00722 0.98194 -0.04544 0.28464 0.28443 1.15983 0.83022 0.89105 0.77001 0.91625 1.00702 0.98203 -0.04527 0.28446 0.28444 1.17434 0.81375 0.74976 0.49271 0.89330 0.80647 0.90345 -0.08979 0.14422 -0.09826 1.17434 0.81375 0.74976 0.49271 0.89340 0.80633 0.90349 -0.09012 0.14466 -0.09837 1.17430 0.81380 0.74906 0.47828 0.89510 0.82508 0.89873 -0.16368 0.14828 -0.03327 1.17430 0.81380 0.74907 0.47827 0.89515 0.82500 0.89876 -0.16402 0.14870 -0.03335 1.17435 0.81381 0.75423 0.45281 0.90691 0.80081 0.89835 -0.15761 0.08846 -0.11955 1.17435 0.81381 0.75423 0.45281 0.90702 0.80065 0.89840 -0.15802 0.08905 -0.11973 1.17443 0.81384 0.76941 0.38141 0.73752 0.90176 0.89529 -0.13899 0.05984 0.12855 1.17443 0.81384 0.76941 0.38142 0.73766 0.90157 0.89534 -0.13907 0.06002 0.12844 1.17432 0.81387 0.75409 0.46161 0.88898 0.87233 0.85800 -0.07083 -0.06890 -0.01528 1.17432 0.81387 0.75409 0.46161 0.88898 0.87232 0.85800 -0.07081 -0.06892 -0.01526 1.17438 0.81398 0.75158 0.57080 0.93304 0.79331 0.88516 0.18777 0.20335 0.07950 1.17438 0.81398 0.75158 0.57081 0.93319 0.79311 0.88521 0.18773 0.20348 0.07942 1.17447 0.81380 0.78671 0.33471 0.92711 0.79100 0.79919 -0.06870 0.19765 0.19729 1.17447 0.81380 0.78671 0.33471 0.92698 0.79117 0.79915 -0.06871 0.19770 0.19724 1.17436 0.81396 0.75167 0.55610 0.92276 0.79381 0.90327 0.11512 0.23538 0.10945 1.17436 0.81396 0.75167 0.55611 0.92291 0.79361 0.90333 0.11506 0.23546 0.10945 1.17438 0.81399 0.75370 0.56277 0.92292 0.79242 0.89497 0.17789 0.22975 0.12280 1.17438 0.81399 0.75370 0.56278 0.92307 0.79221 0.89503 0.17788 0.22979 0.12276 1.17438 0.81399 0.75259 0.56385 0.90245 0.79475 0.91465 0.11659 0.23651 0.16414 1.17438 0.81399 0.75259 0.56385 0.90258 0.79456 0.91471 0.11652 0.23659 0.16413 1.17439 0.81412 0.75273 0.53255 0.90785 0.79371 0.91165 -0.00304 0.19902 0.16140 1.17439 0.81412 0.75273 0.53254 0.90796 0.79354 0.91171 -0.00329 0.19932 0.16136 1.17436 0.81398 0.74933 0.57494 0.92900 0.85300 0.83360 0.06166 0.18068 0.19333 1.17436 0.81398 0.74933 0.57494 0.92905 0.85295 0.83361 0.06180 0.18052 0.19335 1.17437 0.81397 0.75094 0.58018 0.93174 0.85040 0.83108 0.07272 0.18053 0.18909 1.17437 0.81397 0.75094 0.58018 0.93169 0.85046 0.83108 0.07259 0.18068 0.18907 1.17433 0.81407 0.75827 0.53589 0.89084 0.86406 0.86076 0.15546 0.19365 0.20654 1.17433 0.81407 0.75827 0.53589 0.89071 0.86419 0.86077 0.15534 0.19382 0.20650 1.17441 0.81411 0.75416 0.53732 0.90563 0.78011 0.91871 0.02275 0.19988 0.15290 1.17441 0.81411 0.75416 0.53731 0.90574 0.77995 0.91876 0.02249 0.20018 0.15285 1.17441 0.81413 0.75395 0.54015 0.92321 0.78409 0.89971 0.14685 0.19616 0.01277 1.17441 0.81413 0.75395 0.54015 0.92334 0.78392 0.89975 0.14674 0.19637 0.01267 0.51406 0.22793 0.51406 0.22793 0.51741 0.23849 0.51741 0.23847 0.51542 0.24294 0.51542 0.24294 0.51573 0.24519 0.51573 0.24519 0.51573 0.25246 0.51573 0.25246 0.51322 0.22876 0.51322 0.22876 0.51091 0.21573 0.51091 0.21573 0.51306 0.20933 0.51306 0.20931 0.51577 0.25310 0.51577 0.25310 0.51576 0.25248 0.51576 0.25248</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O 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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.282945 -0.282938 -0.080039 -0.080044 0.210057 0.210048 0.214314 0.214319 0.387427 0.387419 0.276944 0.276934 0.331812 0.331802 -0.392879 -0.392884 0.046770 0.046777 -0.375888 -0.375919 -0.445596 -0.445592 -0.433895 -0.433893 -0.244388 -0.244388 -0.363881 -0.363887 -0.375037 -0.375032 -0.453878 -0.453887 -0.259979 -0.259968 -0.245425 -0.245425 0.258011 0.258011 0.244098 0.244122 0.241642 0.241641 0.239079 0.239078 0.231815 0.231816 0.258017 0.258022 0.273358 0.273357 0.277610 0.277628 0.231129 0.231130 0.231751 0.231751</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">6.79469075e-04 9.97277137e-01 -8.90783690e-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">0.0017 2.5348 -2.2641</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3988</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.9808 -213.4019 -193.1196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0513 -0.0162 -8.8295</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">40.1866 -30.2345 -9.9522 -0.0513 -0.0162 -8.8295</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0619 -67.2362 -66.7459 -0.4453 156.6635 13.9555 -0.0769 11.2148 -32.6980 -0.0131</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-40144.7030 -2094.2482 -2334.1303 11.6676 1.1153 17.8878 690.9223 2.9675 600.8458 -8564.3494 -7672.8885 -706.5015 -369.8269 2.1976 5.5269</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">-1489.403949</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.632E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.193E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">29.877772,-22.4785891,-7.3991829,-0.0381407,-0.0120213,-6.5645373</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C32H20N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0006795 0.9972771 -0.8907837</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.57761201"
                        y3="-0.17671457"
                        z3="-0.00646735">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000177265 0.000147028 -0.000216551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000176831 0.000146544 -0.000216780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000141428 -0.000137171 0.000107999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000141564 -0.000136009 0.000109222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000056754 0.000022477 -0.000017248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000055882 0.000023680 -0.000017218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021518 -0.000015018 0.000004060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000020499 -0.000014487 0.000004779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016127 -0.000014181 0.000026058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016192 -0.000014840 0.000025841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000044259 -0.000143514 0.000080893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000043815 -0.000142282 0.000082710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000093946 -0.000041409 0.000079140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000093934 -0.000041538 0.000079220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002073 -0.000021928 0.000067772</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000030291 -0.000046393 0.000072961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000049885 -0.000018020 -0.000023029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000049892 -0.000017871 -0.000023227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004620 0.000018790 -0.000027116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004431 0.000018967 -0.000027216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000024955 0.000032554 -0.000042106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000024799 0.000032711 -0.000042345</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000013210 0.000191107 -0.000036342</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011919 0.000005181 0.000012370</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000012753 0.000008425 -0.000015971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000014061 0.000006990 -0.000015724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000015261 0.000021662 -0.000011301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000015335 0.000021574 -0.000011316</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C32H20N2O2/c1-3-11-25-21(7-1)9-5-13-27(25)29-19-33-31(35-29)23-15-17-24(18-16-23)32-34-20-30(36-32)28-14-6-10-22-8-2-4-12-26(22)28/h1-20H">
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274980</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</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>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C32H20N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                      id="zmat"
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                        z3="-0.97236"/>
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                        z3="0.2524"/>
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                        x3="-5.52031"
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                        z3="-2.26911"/>
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                        id="a31"
                        x3="-4.99968"
                        y3="-1.44132"
                        z3="1.20062"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.99897"
                        y3="-1.44869"
                        z3="1.19982"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-9.0398"
                        y3="0.59265"
                        z3="1.64146"/>
                  <atom elementType="C"
                        id="a34"
                        x3="9.04194"
                        y3="0.58005"
                        z3="1.63958"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-9.95234"
                        y3="1.2215"
                        z3="0.73919"/>
                  <atom elementType="C"
                        id="a36"
                        x3="9.95532"
                        y3="1.20713"
                        z3="0.73691"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.50199"
                        y3="0.59196"
                        z3="-2.15558"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.50389"
                        y3="0.58379"
                        z3="-2.15716"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.04129"
                        y3="-0.13769"
                        z3="1.96636"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.04243"
                        y3="-0.14732"
                        z3="1.96497"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.44069"
                        y3="2.24162"
                        z3="-2.9312"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.44488"
                        y3="2.22744"
                        z3="-2.93393"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.20387"
                        y3="2.08969"
                        z3="-1.23061"/>
                  <atom elementType="H"
                        id="a44"
                        x3="10.20796"
                        y3="2.0739"
                        z3="-1.23336"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.07646"
                        y3="1.82332"
                        z3="-3.65827"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.0800"
                        y3="1.81215"
                        z3="-3.66061"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.25215"
                        y3="0.54202"
                        z3="-0.65036"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.25408"
                        y3="0.54011"
                        z3="-0.65063"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.26463"
                        y3="-2.68215"
                        z3="2.25808"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.26228"
                        y3="-2.68404"
                        z3="2.25784"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.86843"
                        y3="-1.94201"
                        z3="1.61673"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.86706"
                        y3="-1.95054"
                        z3="1.61594"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-9.36692"
                        y3="0.34336"
                        z3="2.65678"/>
                  <atom elementType="H"
                        id="a54"
                        x3="9.36877"
                        y3="0.33085"
                        z3="2.65502"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-10.97803"
                        y3="1.4331"
                        z3="1.05967"/>
                  <atom elementType="H"
                        id="a56"
                        x3="10.98132"
                        y3="1.41747"
                        z3="1.05723"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <formula concise="C32H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">444.3545999999996</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/C32H20N2O2/c1-3-11-25-21(7-1)9-5-13-27(25)29-19-33-31(35-29)23-15-17-24(18-16-23)32-34-20-30(36-32)28-14-6-10-22-8-2-4-12-26(22)28/h1-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,25,26,23,24,21,22,19,20,15,16,27,29,28,30,31,32,9,10,13,14,5,6,7,8,11,12,17,18,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2/rA:56OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;;;s7;s8;s1s3s13;s2s4s14;s5;s6;s9;s10;s9;s10;s15s21;s16s22;s13;s14s27;s13;s14s29;s3s11;s4s12;s19;s20;s23s33;s24s34;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/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-5351.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=000274980-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274980</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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">0.000254 0.000068 0.065555 0.023052</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">-5.201291e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3053.1702546231</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">944</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">121</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C32H20N2O2</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="O"
                                 id="a1"
                                 x3="-3.578081"
                                 y3="-0.135426"
                                 z3="-0.255526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.578123"
                                 y3="-0.1355"
                                 z3="-0.255716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.703161"
                                 y3="-2.401797"
                                 z3="-0.548204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.703118"
                                 y3="-2.401973"
                                 z3="-0.547676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-7.265669"
                                 y3="0.430901"
                                 z3="0.321659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.265635"
                                 y3="0.430881"
                                 z3="0.321697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.920451"
                                 y3="0.610198"
                                 z3="-0.194838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.920533"
                                 y3="0.610021"
                                 z3="-0.195159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-8.182262"
                                 y3="1.556192"
                                 z3="0.273114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="8.182323"
                                 y3="1.556076"
                                 z3="0.272753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.958019"
                                 y3="-0.488679"
                                 z3="-0.276135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.958043"
                                 y3="-0.488831"
                                 z3="-0.276111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.42054"
                                 y3="-1.330803"
                                 z3="-0.427048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.42054"
                                 y3="-1.330843"
                                 z3="-0.426995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.521287"
                                 y3="1.880496"
                                 z3="-0.658915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.521549"
                                 y3="1.880112"
                                 z3="-0.65995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.874392"
                                 y3="-1.359105"
                                 z3="-0.423232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.87439"
                                 y3="-1.359201"
                                 z3="-0.423093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.73174"
                                 y3="-0.790821"
                                 z3="0.912385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.731478"
                                 y3="-0.790561"
                                 z3="0.913184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.7363"
                                 y3="2.819987"
                                 z3="-0.234168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.736556"
                                 y3="2.819641"
                                 z3="-0.235271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-9.523644"
                                 y3="1.394577"
                                 z3="0.755365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="9.52359"
                                 y3="1.394611"
                                 z3="0.755375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.421199"
                                 y3="2.98187"
                                 z3="-0.673539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.421549"
                                 y3="2.981408"
                                 z3="-0.674967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.702039"
                                 y3="-0.114704"
                                 z3="-0.252694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.702068"
                                 y3="-0.114722"
                                 z3="-0.252678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.700665"
                                 y3="-2.548127"
                                 z3="-0.602857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.700636"
                                 y3="-2.548148"
                                 z3="-0.602823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.999336"
                                 y3="-1.87244"
                                 z3="-0.458885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.999314"
                                 y3="-1.872652"
                                 z3="-0.4584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-9.04106"
                                 y3="-0.914459"
                                 z3="1.385211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="9.040682"
                                 y3="-0.914045"
                                 z3="1.386372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-9.953967"
                                 y3="0.181111"
                                 z3="1.292395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="9.953697"
                                 y3="0.181401"
                                 z3="1.293159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.502773"
                                 y3="2.008953"
                                 z3="-1.036927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.503113"
                                 y3="2.008447"
                                 z3="-1.038219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.042041"
                                 y3="-1.630079"
                                 z3="1.031965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.04168"
                                 y3="-1.629699"
                                 z3="1.033053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.442624"
                                 y3="3.657736"
                                 z3="-0.265302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.442949"
                                 y3="3.657323"
                                 z3="-0.266694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.205902"
                                 y3="2.251306"
                                 z3="0.70253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="10.205926"
                                 y3="2.25126"
                                 z3="0.702237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.07798"
                                 y3="3.951077"
                                 z3="-1.049911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.078478"
                                 y3="3.950451"
                                 z3="-1.051896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.253085"
                                 y3="0.819948"
                                 z3="-0.112022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.253142"
                                 y3="0.81991"
                                 z3="-0.11199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.263481"
                                 y3="-3.477128"
                                 z3="-0.736047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.263429"
                                 y3="-3.477168"
                                 z3="-0.735972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.867767"
                                 y3="-2.51273"
                                 z3="-0.579068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.867729"
                                 y3="-2.513017"
                                 z3="-0.578307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-9.368126"
                                 y3="-1.85514"
                                 z3="1.84149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="9.367571"
                                 y3="-1.854502"
                                 z3="1.843239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.979857"
                                 y3="0.069196"
                                 z3="1.659203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="10.979496"
                                 y3="0.069606"
                                 z3="1.660256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C32H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.3545999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C32H20N2O2/c1-3-11-25-21(7-1)9-5-13-27(25)29-19-33-31(35-29)23-15-17-24(18-16-23)32-34-20-30(36-32)28-14-6-10-22-8-2-4-12-26(22)28/h1-20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,25,26,23,24,21,22,19,20,15,16,27,29,28,30,31,32,9,10,13,14,5,6,7,8,11,12,17,18,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2/rA:56OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;;;s7;s8;s1s3s13;s2s4s14;s5;s6;s9;s10;s9;s10;s15s21;s16s22;s13;s14s27;s13;s14s29;s3s11;s4s12;s19;s20;s23s33;s24s34;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3434553 0.0275443 0.0260399</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= 32896 NPrTT= 171636 LenC2= 20283 LenP2D= 61663.</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= 400 RedAO= T EigKep= 4.25D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 350 350 350 350 350 MxSgAt= 56 MxSgA2= 56.</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">-1489.01482081289</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.09107259736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076251784467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.28986726987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198794672506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58477243426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.705094835603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.33115845785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.746386023582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40176982512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070611367273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40344974282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001679917698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40357808822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128345405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40359873753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020649310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40385644665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257709116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40388505627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028609626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40386479081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020265464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40389015014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025359327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40389098108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000830945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40389099632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40389099657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40389099677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1489.40389099669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000089</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">-1489.40389100</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.482048596698e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.569525635202e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.544902892884e+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=      504118 IEndB=      504118 NGot=   402653184 MDV=   402326107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326107 LenY=   402165666</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 402652220 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= 500000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 3.26D+03 4.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 4.49D+02 5.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 2.41D+00 9.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 2.05D-03 2.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 5.71D-07 6.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 6.80D-11 5.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.89D-14 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 842 with 171 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 510.73 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">950.522 0.010 404.316 0.011 -31.153 177.344</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1524.410 0.030 993.853 0.032 -95.161 310.061</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">PT14078.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 16:25:58 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-18.84112 -18.84112 -14.01248 -14.01248 -9.99717 -9.99716 -9.97968 -9.97968 -9.94051 -9.94051 -9.93844 -9.93844 -9.93794 -9.93792 -9.93199 -9.93199 -9.92728 -9.92728 -9.92031 -9.91998 -9.91755 -9.91755 -9.91690 -9.91690 -9.91688 -9.91654 -9.91643 -9.91643 -9.91581 -9.91581 -9.91545 -9.91545 -9.91509 -9.91509 -9.91372 -9.91372 -1.03943 -1.03937 -0.85683 -0.85670 -0.80814 -0.80772 -0.79892 -0.76264 -0.75982 -0.74741 -0.73426 -0.72006 -0.69594 -0.68958 -0.68219 -0.68214 -0.67842 -0.66299 -0.65283 -0.60686 -0.59300 -0.58687 -0.57629 -0.56973 -0.56501 -0.55918 -0.55738 -0.54187 -0.53744 -0.52271 -0.51649 -0.49272 -0.48407 -0.47313 -0.46848 -0.46637 -0.45828 -0.45270 -0.45212 -0.43258 -0.42461 -0.42371 -0.42292 -0.42248 -0.40719 -0.40287 -0.40221 -0.39295 -0.39291 -0.38880 -0.38414 -0.38265 -0.38187 -0.38124 -0.36514 -0.36499 -0.36158 -0.36004 -0.34665 -0.34570 -0.34460 -0.34098 -0.34094 -0.33498 -0.31190 -0.31053 -0.30760 -0.30527 -0.30470 -0.30384 -0.30219 -0.29408 -0.28941 -0.28171 -0.27575 -0.26276 -0.24062 -0.23995 -0.23978 -0.23461 -0.23248 -0.23248 -0.21749 -0.19765 -0.18513</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="279">-0.10769 -0.08990 -0.07855 -0.05160 -0.05138 -0.05051 -0.04609 -0.03520 -0.02031 0.00784 0.01274 0.03703 0.04107 0.04247 0.06638 0.06788 0.09308 0.09321 0.09529 0.09713 0.10058 0.10965 0.11253 0.11287 0.11562 0.11721 0.11904 0.11943 0.12791 0.12818 0.13338 0.13475 0.13687 0.13761 0.14823 0.15198 0.15700 0.15991 0.16514 0.16711 0.17644 0.17855 0.18487 0.18516 0.19199 0.19568 0.19736 0.19984 0.20643 0.20782 0.20885 0.21362 0.21967 0.22383 0.22575 0.22966 0.23619 0.24386 0.24527 0.24828 0.24965 0.25517 0.25588 0.25766 0.26567 0.27045 0.27056 0.27376 0.28247 0.28431 0.28584 0.29088 0.29095 0.29353 0.29874 0.30579 0.31182 0.31300 0.31477 0.31923 0.32361 0.32463 0.32709 0.32909 0.33090 0.33727 0.34081 0.34496 0.34753 0.34842 0.35213 0.35446 0.35486 0.35887 0.36168 0.36169 0.36520 0.36552 0.37408 0.37638 0.37678 0.38032 0.38245 0.38333 0.38369 0.39156 0.39165 0.39246 0.39545 0.39832 0.40046 0.40141 0.40222 0.40742 0.40807 0.41775 0.41894 0.42338 0.42516 0.42655 0.42686 0.43041 0.43501 0.43664 0.44091 0.44568 0.44603 0.45538 0.45780 0.47233 0.48050 0.48287 0.48734 0.49879 0.49947 0.50008 0.50290 0.51378 0.51943 0.52621 0.54672 0.55780 0.55997 0.56194 0.56445 0.57133 0.57759 0.58402 0.58803 0.59342 0.59797 0.60049 0.60264 0.61167 0.61440 0.62034 0.62617 0.63032 0.63299 0.64110 0.64404 0.64588 0.66238 0.66358 0.67980 0.68774 0.68990 0.70414 0.70979 0.71970 0.72189 0.73608 0.75001 0.75034 0.76058 0.77037 0.77147 0.79277 0.79874 0.80622 0.82669 0.83273 0.85602 0.87349 0.87890 0.89201 0.89720 0.89897 0.91946 0.92400 0.93645 0.93787 0.93952 0.94853 0.95359 0.95495 0.96482 0.97037 0.97820 0.97850 0.98958 0.99002 0.99929 1.00136 1.02763 1.03153 1.04583 1.04714 1.05648 1.07329 1.09558 1.11238 1.11823 1.12517 1.14716 1.15101 1.16236 1.16280 1.19351 1.19702 1.20865 1.21108 1.21265 1.23156 1.23198 1.25001 1.26940 1.27629 1.28037 1.29677 1.29999 1.32382 1.32504 1.42488 1.43372 1.44506 1.45461 1.46697 1.46815 1.47343 1.48503 1.76717 1.78648 22.24964 22.29385 22.35123 22.46487 22.46597 22.46697 22.49880 22.50690 22.54313 22.56392 22.56392 22.56538 22.57676 22.57720 22.60783 22.60828 22.63669 22.63704 22.67154 22.67177 22.68054 22.68176 22.69108 22.69152 22.72694 22.72703 22.73911 22.75881 22.76017 22.78313 22.78512 22.78938 31.52924 31.53714 41.51804 41.52118</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O 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 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.282977 -0.282970 -0.080085 -0.080091 0.210070 0.210063 0.214197 0.214204 0.387545 0.387536 0.276748 0.276736 0.331787 0.331779 -0.392698 -0.392704 0.047007 0.047016 -0.375868 -0.375898 -0.445594 -0.445590 -0.434014 -0.434011 -0.244414 -0.244414 -0.363842 -0.363849 -0.375061 -0.375056 -0.453705 -0.453713 -0.259993 -0.259982 -0.245428 -0.245429 0.257944 0.257944 0.244091 0.244115 0.241656 0.241655 0.239091 0.239090 0.231838 0.231839 0.257963 0.257968 0.273358 0.273358 0.277537 0.277556 0.231114 0.231114 0.231734 0.231734</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O 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 C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.282977 -0.282970 -0.080085 -0.080091 0.210070 0.210063 0.214197 0.214204 0.387545 0.387536 0.276748 0.276736 0.331787 0.331779 -0.134755 -0.134760 0.047007 0.047016 -0.131777 -0.131783 -0.203938 -0.203935 -0.194923 -0.194921 -0.012577 -0.012576 -0.105879 -0.105881 -0.101703 -0.101698 -0.176167 -0.176157 -0.028879 -0.028868 -0.013695 -0.013695</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.54223609e-05 1.32252107e+00 1.98514060e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.50521699e+02 9.99436303e-03 4.04315906e+02 1.10677267e-02 -3.11531411e+01 1.77343946e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.6447 -1.2585 -0.0017 0.0013 0.0017 4.8936 10.8242 16.1443 20.5419</array>
                     </module>
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                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">444.3545999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C32H20N2O2/c1-3-11-25-21(7-1)9-5-13-27(25)29-19-33-31(35-29)23-15-17-24(18-16-23)32-34-20-30(36-32)28-14-6-10-22-8-2-4-12-26(22)28/h1-20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,36,33,34,25,26,23,24,21,22,19,20,15,16,27,29,28,30,31,32,9,10,13,14,5,6,7,8,11,12,17,18,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2/rA:56OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;;;s7;s8;s1s3s13;s2s4s14;s5;s6;s9;s10;s9;s10;s15s21;s16s22;s13;s14s27;s13;s14s29;s3s11;s4s12;s19;s20;s23s33;s24s34;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
