<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135994</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.7204"
                        y3="-0.4310"
                        z3="-0.1700"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7204"
                        y3="-0.4310"
                        z3="-0.1701"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.4369"
                        y3="0.7795"
                        z3="-0.0386"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4369"
                        y3="0.7796"
                        z3="-0.0388"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4404"
                        y3="-1.6534"
                        z3="-0.2861"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4404"
                        y3="-1.6535"
                        z3="-0.2861"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7096"
                        y3="1.9879"
                        z3="-0.3217"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7094"
                        y3="1.9880"
                        z3="-0.3218"/>
                  <atom elementType="C" id="a9" x3="2.8433" y3="0.7045" z3="0.3080"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8434"
                        y3="0.7046"
                        z3="0.3078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5536"
                        y3="-0.5112"
                        z3="0.1636"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5536"
                        y3="-0.5111"
                        z3="0.1639"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8673"
                        y3="-1.6882"
                        z3="-0.1969"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8674"
                        y3="-1.6882"
                        z3="-0.1970"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.6943"
                        y3="-2.8232"
                        z3="-0.4741"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.6944"
                        y3="-2.8232"
                        z3="-0.4741"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.9660"
                        y3="-0.5557"
                        z3="0.3950"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.9661"
                        y3="-0.5557"
                        z3="0.3954"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.3600"
                        y3="3.1932"
                        z3="-0.7155"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.3597"
                        y3="3.1931"
                        z3="-0.7162"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.5779"
                        y3="1.7898"
                        z3="0.8528"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.5781"
                        y3="1.7902"
                        z3="0.8519"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.6485"
                        y3="-2.8587"
                        z3="-0.3971"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.6486"
                        y3="-2.8587"
                        z3="-0.3972"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.6459"
                        y3="0.5749"
                        z3="0.8458"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.6458"
                        y3="0.5751"
                        z3="0.8461"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.6845"
                        y3="-1.7344"
                        z3="0.1897"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.6846"
                        y3="-1.7344"
                        z3="0.1903"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.9474"
                        y3="1.7383"
                        z3="1.1046"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.9476"
                        y3="1.7386"
                        z3="1.1039"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.0295"
                        y3="-2.8811"
                        z3="-0.2189"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.0296"
                        y3="-2.8811"
                        z3="-0.2186"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.6867"
                        y3="4.3682"
                        z3="-1.0398"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.6863"
                        y3="4.3681"
                        z3="-1.0402"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.1646"
                        y3="-3.7960"
                        z3="-0.5868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.1647"
                        y3="-3.7960"
                        z3="-0.5868"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.4381"
                        y3="3.2290"
                        z3="-0.8528"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.4378"
                        y3="3.2289"
                        z3="-0.8540"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.0779"
                        y3="2.7143"
                        z3="1.1338"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.0782"
                        y3="2.7149"
                        z3="1.1323"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.1946"
                        y3="-3.7981"
                        z3="-0.7014"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.1947"
                        y3="-3.7980"
                        z3="-0.7018"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.7167"
                        y3="0.5510"
                        z3="1.0351"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.7164"
                        y3="0.5511"
                        z3="1.0356"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.7596"
                        y3="-1.7731"
                        z3="0.3505"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.7597"
                        y3="-1.7732"
                        z3="0.3512"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.4602"
                        y3="2.6074"
                        z3="1.5057"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.4603"
                        y3="2.6079"
                        z3="1.5046"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.5848"
                        y3="-3.7998"
                        z3="-0.3822"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.5849"
                        y3="-3.7998"
                        z3="-0.3819"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.2402"
                        y3="5.2542"
                        z3="-1.3337"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.2397"
                        y3="5.2541"
                        z3="-1.3345"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
               </bondArray>
               <formula concise="C 34 H 18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.3637999999997</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/C34H18/c1-2-12-24-23(11-1)31-27-15-5-9-19-7-3-13-21(29(19)27)25-17-18-26-22-14-4-8-20-10-6-16-28(30(20)22)32(24)34(26)33(25)31/h1-18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,31,32,29,30,27,28,25,26,19,20,23,24,21,22,15,16,17,18,13,14,7,8,5,6,9,10,11,12,3,4,1,2/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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s3;s4;s9;s10;s5s11;s6s12;s5;s6s15;s11;s12;s7;s8;s9;s10;s13;s14;s17;s18;s17;s18;s21s25;s22s26;s23s27;s24s28;s19;s20s33;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/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-24623.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=000135994.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000135994</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 3 5 4 6 7 9 8 10 13 15 14 16 8 19 20 11 21 12 22 13 17 14 18 23 24 16 35 36 25 27 26 28 33 37 34 38 29 39 30 40 31 41 32 42 29 43 30 44 31 45 32 46 47 48 49 50 34 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4408 1.4128 1.4234 1.4129 1.4235 1.4385 1.4504 1.4386 1.4505 1.4301 1.4002 1.4302 1.4 1.419 1.4251 1.425 1.4154 1.4193 1.4153 1.4193 1.4094 1.4319 1.4095 1.432 1.4214 1.4214 1.3887 1.0864 1.0864 1.3942 1.3956 1.3942 1.3956 1.3925 1.0874 1.3925 1.0875 1.3934 1.088 1.3934 1.0879 1.3926 1.0868 1.3927 1.0868 1.3814 1.0877 1.3812 1.0875 1.3824 1.0877 1.3824 1.0878 1.0859 1.0859 1.0858 1.0858 1.373 1.0852 1.0853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">2 2 3 1 1 4 1 1 7 2 2 8 1 1 13 2 2 14 3 3 8 4 4 7 3 3 11 4 4 12 9 9 13 10 10 14 5 5 11 6 6 12 5 5 16 6 6 15 11 11 25 12 12 26 7 7 33 8 8 34 9 9 29 10 10 30 13 13 31 14 14 32 17 17 29 18 18 30 17 17 31 18 18 32 21 21 25 22 22 26 23 23 27 24 24 28 19 19 34 20 20 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">3 5 5 4 6 6 7 9 9 8 10 10 13 15 15 14 16 16 8 19 19 7 20 20 11 21 21 12 22 22 13 17 17 14 18 18 11 23 23 12 24 24 16 35 35 15 36 36 25 27 27 26 28 28 33 37 37 34 38 38 29 39 39 30 40 40 31 41 41 32 42 42 29 43 43 30 44 44 31 45 45 32 46 46 25 47 47 26 48 48 27 49 49 28 50 50 34 51 51 33 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">120.475 120.3856 119.1351 120.4723 120.3845 119.1388 116.4258 118.0138 125.5005 116.4233 118.011 125.5062 121.3656 117.3162 121.3133 121.3606 117.319 121.3156 120.3753 122.2838 117.1497 120.3729 122.2774 117.1564 120.4408 123.6467 115.863 120.4443 123.6421 115.8645 119.9358 120.3451 119.7161 119.9396 120.3498 119.708 118.7833 124.029 117.1362 118.7795 124.0259 117.1422 122.1995 122.0985 115.6521 122.1982 122.0997 115.6521 120.5355 120.6828 118.777 120.5215 120.6879 118.786 123.8722 121.0129 114.973 123.8687 121.0192 114.9713 123.3543 120.7352 115.8759 123.3509 120.7356 115.8784 122.699 121.4462 115.8548 122.6949 121.4438 115.8613 119.7978 121.236 118.9267 119.8104 121.2227 118.9283 120.0093 121.141 118.849 120.0072 121.1468 118.8453 119.6189 120.086 120.2947 119.6209 120.075 120.3036 119.6271 120.0992 120.2636 119.6312 120.0951 120.2637 118.9153 120.3544 120.6644 118.9197 120.3555 120.659</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="168">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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 3 3 19 19 3 3 8 8 4 4 7 7 3 3 21 21 3 3 11 11 4 4 22 22 4 4 12 12 9 9 17 17 9 9 13 13 10 10 18 18 10 10 14 14 5 5 11 11 6 6 12 12 5 5 35 35 11 11 27 27 11 11 25 25 12 12 28 28 12 12 26 26 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 13 13 41 41 14 14 42 42 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 8 8 8 8 19 19 19 19 20 20 20 20 11 11 11 11 21 21 21 21 12 12 12 12 22 22 22 22 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 23 23 23 23 24 24 24 24 16 16 16 16 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 33 33 33 33 34 34 34 34 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="168">4 6 4 6 7 9 7 9 13 15 13 15 8 10 8 10 14 16 14 16 8 19 8 19 11 21 11 21 7 20 7 20 12 22 12 22 11 23 11 23 16 35 16 35 12 24 12 24 15 36 15 36 4 20 4 20 33 37 33 37 34 38 34 38 13 17 13 17 29 39 29 39 14 18 14 18 30 40 30 40 5 23 5 23 25 27 25 27 6 24 6 24 26 28 26 28 31 41 31 41 32 42 32 42 6 36 6 36 29 43 29 43 31 45 31 45 30 44 30 44 32 46 32 46 34 51 34 51 33 52 33 52 25 47 25 47 26 48 26 48 27 49 27 49 28 50 28 50 21 47 21 47 22 48 22 48 23 49 23 49 24 50 24 50 20 52 20 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="168">0.0005 -179.2252 179.2355 0.0097 -18.6407 164.0176 162.1148 -15.2269 -175.6795 3.5234 3.5656 -177.2315 18.6387 -164.0101 -162.1259 15.2253 175.6761 -3.5382 -3.5599 177.2257 18.6212 -156.2089 -164.2617 20.9082 16.7405 -160.5907 -160.3352 22.3336 -18.6189 156.1836 164.254 -20.9435 -16.7206 160.6231 160.3653 -22.291 7.2669 -175.4218 -171.9041 5.4072 -3.5966 179.0869 175.6067 -1.7098 -7.295 175.417 171.888 -5.4 3.6024 -179.0819 -175.6123 1.7034 -0.001 -175.0628 175.0878 0.0259 177.7994 2.3511 2.8115 -172.6367 -177.8106 -2.3453 -2.8499 172.6154 -6.0611 174.566 171.4701 -7.9029 -175.7861 6.4468 6.7708 -170.9962 6.0187 -174.5717 -171.5238 7.8858 175.798 -6.4453 -6.7469 171.0097 -5.8671 176.6368 173.5099 -3.9863 4.0339 -176.7605 -175.3404 3.8652 5.9134 -176.6123 -173.5001 3.9742 -4.0468 176.746 175.3642 -3.843 -175.732 4.2442 1.62 -178.4038 175.7071 -4.2696 -1.6217 178.4016 -0.0008 -177.4783 177.4775 0.0 1.6719 179.3606 -177.5487 0.14 -1.1313 179.182 178.0881 -1.5986 -1.634 -179.35 177.5881 -0.128 1.1134 -179.1845 -178.1074 1.5948 -2.8746 -179.9423 172.8224 -4.2453 2.8805 179.9505 -172.833 4.2369 -1.3832 178.8605 176.4836 -3.2727 1.3837 -178.8727 -176.4732 3.2704 1.0623 179.9098 -178.9151 -0.0676 -1.0569 -179.9088 178.9211 0.0691 -2.9947 176.7611 179.2632 -0.981 2.9628 -176.7802 -179.2688 0.9883 -1.3037 179.8507 178.3901 -0.4555 1.3083 -179.8417 -178.4007 0.4493 0.0054 -177.0554 177.0638 0.003</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="168">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 28920 NPrTT= 151194 LenC2= 23844 LenP2D= 73773.</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= 376 RedAO= T EigKep= 2.57D-05 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 8 out of a maximum of 312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="330">2.75100 2.70814 2.73575 2.70818 2.73575 2.73216 2.78069 2.73226 2.78077 2.78337 2.66534 2.78335 2.66534 2.75551 2.71992 2.71995 2.73210 2.67797 2.73211 2.67800 2.72356 2.73555 2.72355 2.73556 2.67275 2.67275 2.66177 2.06647 2.06647 2.70821 2.70493 2.70819 2.70493 2.63417 2.06451 2.63419 2.06449 2.68477 2.06512 2.68477 2.06510 2.68124 2.06732 2.68124 2.06732 2.64151 2.07135 2.64150 2.07135 2.64448 2.07129 2.64447 2.07129 2.06985 2.06985 2.06987 2.06987 2.69821 2.07003 2.07003 2.09405 2.09122 2.09784 2.09408 2.09119 2.09786 2.05476 2.06993 2.15774 2.05470 2.06983 2.15791 2.08958 2.06598 2.12760 2.08957 2.06599 2.12759 2.08807 2.12905 2.06225 2.08802 2.12921 2.06212 2.07711 2.14457 2.06076 2.07708 2.14468 2.06068 2.10541 2.09058 2.08699 2.10541 2.09060 2.08697 2.06809 2.14179 2.07192 2.06807 2.14179 2.07193 2.12599 2.09281 2.06417 2.12600 2.09281 2.06416 2.08455 2.08379 2.11471 2.08455 2.08380 2.11470 2.12857 2.07350 2.07784 2.12860 2.07353 2.07778 2.12184 2.08736 2.07344 2.12187 2.08738 2.07338 2.11906 2.09719 2.06692 2.11906 2.09720 2.06692 2.09543 2.07829 2.10901 2.09541 2.07830 2.10902 2.09873 2.07724 2.10721 2.09873 2.07724 2.10721 2.10313 2.08132 2.09872 2.10313 2.08132 2.09872 2.10095 2.08438 2.09768 2.10094 2.08438 2.09768 2.09217 2.09437 2.09499 2.09220 2.09436 2.09497 -0.00004 -3.12944 3.12936 -0.00004 -0.32329 2.85852 2.83054 -0.27083 -3.13452 -0.00095 -0.00515 3.12842 0.32344 -2.85817 -2.83040 0.27119 3.13450 0.00099 0.00513 -3.12838 0.32206 -2.72391 -2.86195 0.37526 0.34214 -2.75728 -2.75669 0.42707 -0.32236 2.72346 2.86143 -0.37594 -0.34259 2.75648 2.75646 -0.42765 0.21232 -2.98652 -2.92095 0.16340 0.00101 -3.11748 3.13439 0.01590 -0.21257 2.98644 2.92065 -0.16352 -0.00097 3.11746 -3.13430 -0.01587 0.00020 -3.04928 3.04981 0.00033 3.06991 0.01604 0.02259 -3.03128 -3.07022 -0.01643 -0.02304 3.03076 -0.13526 3.02803 2.96620 -0.15369 -3.07417 0.10348 0.10921 -2.99632 0.13547 -3.02797 -2.96566 0.15409 3.07414 -0.10369 -0.10959 2.99576 -0.13929 3.05722 2.98064 -0.10604 0.08885 -3.07031 -3.03127 0.09276 0.13944 -3.05724 -2.98036 0.10615 -0.08899 3.07026 3.03099 -0.09294 -3.03637 0.09974 0.04786 -3.09922 3.03621 -0.09989 -0.04784 3.09924 -0.00004 -3.11884 3.11882 0.00002 0.02540 3.13493 -3.09830 0.01123 -0.01954 3.12443 3.10417 -0.03505 -0.02555 -3.13486 3.09806 -0.01125 0.01965 -3.12440 -3.10397 0.03516 -0.02320 -3.10299 3.03046 -0.04933 0.02320 3.10309 -3.03039 0.04950 0.00373 3.13886 3.10954 -0.03851 -0.00363 -3.13883 -3.10926 0.03872 0.02572 -3.13616 -3.11049 0.01082 -0.02581 3.13616 3.11039 -0.01083 -0.07248 3.07564 3.10175 -0.03331 0.07265 -3.07539 -3.10181 0.03333 -0.03983 3.12219 3.09935 -0.02181 0.03986 -3.12226 -3.09923 0.02184 0.00012 -3.07976 3.07989 0.00002</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">0.000082 0.000012 0.003446 0.000571</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.830766e-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 3 5 4 6 7 9 8 10 13 15 14 16 8 19 20 11 21 12 22 13 17 14 18 23 24 16 35 36 25 27 26 28 33 37 34 38 29 39 30 40 31 41 32 42 29 43 30 44 31 45 32 46 47 48 49 50 34 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4558 1.4331 1.4477 1.4331 1.4477 1.4457 1.4715 1.4457 1.4715 1.4729 1.4104 1.4729 1.4104 1.4581 1.4394 1.4394 1.4457 1.4171 1.4457 1.4171 1.4412 1.4475 1.4412 1.4475 1.4143 1.4143 1.4086 1.0935 1.0935 1.4331 1.4314 1.4331 1.4314 1.3939 1.0925 1.3939 1.0925 1.4207 1.0928 1.4207 1.0928 1.4189 1.094 1.4189 1.094 1.3978 1.0961 1.3978 1.0961 1.3994 1.0961 1.3994 1.0961 1.0953 1.0953 1.0953 1.0953 1.4279 1.0954 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">2 2 3 1 1 4 1 1 7 2 2 8 1 1 13 2 2 14 3 3 8 4 4 7 3 3 11 4 4 12 9 9 13 10 10 14 5 5 11 6 6 12 5 5 16 6 6 15 11 11 25 12 12 26 7 7 33 8 8 34 9 9 29 10 10 30 13 13 31 14 14 32 17 17 29 18 18 30 17 17 31 18 18 32 21 21 25 22 22 26 23 23 27 24 24 28 19 19 34 20 20 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">3 5 5 4 6 6 7 9 9 8 10 10 13 15 15 14 16 16 8 19 19 7 20 20 11 21 21 12 22 22 13 17 17 14 18 18 11 23 23 12 24 24 16 35 35 15 36 36 25 27 27 26 28 28 33 37 37 34 38 38 29 39 39 30 40 40 31 41 41 32 42 42 29 43 43 30 44 44 31 45 45 32 46 46 25 47 47 26 48 48 27 49 49 28 50 50 34 51 51 33 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">119.9787 119.8169 120.2009 119.9781 119.8179 120.2005 117.7299 118.5915 123.6355 117.7315 118.594 123.6313 119.7228 118.3723 121.9032 119.7232 118.3719 121.9033 119.6347 121.9918 118.1535 119.6358 121.9878 118.1566 119.0074 122.8764 118.0729 119.0082 122.8739 118.0749 120.6346 119.7791 119.5744 120.6345 119.7786 119.5751 118.4918 122.7174 118.7113 118.4924 122.7174 118.711 121.8105 119.9152 118.2616 121.8103 119.9153 118.2617 119.4375 119.3961 121.1584 119.4375 119.3958 121.1587 121.9571 118.7985 119.057 121.9564 118.7978 119.0585 121.5738 119.599 118.7955 121.5732 119.5984 118.7969 121.4154 120.1683 118.4155 121.4154 120.1683 118.4156 120.0597 119.073 120.841 120.0603 119.0728 120.8408 120.2459 119.0153 120.7386 120.246 119.0152 120.7386 120.4963 119.2502 120.2525 120.4962 119.2502 120.2526 120.3736 119.4218 120.1943 120.3738 119.4217 120.1942 119.8757 120.0081 120.0213 119.875 120.0083 120.0218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="167">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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 9 9 1 1 7 7 2 2 10 10 2 2 8 8 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 3 3 19 19 3 3 8 8 4 4 7 7 3 3 21 21 3 3 11 11 4 4 22 22 4 4 12 12 9 9 17 17 9 9 13 13 10 10 18 18 10 10 14 14 5 5 11 11 6 6 12 12 5 5 35 35 11 11 27 27 11 11 25 25 12 12 28 28 12 12 26 26 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 13 13 41 41 14 14 42 42 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 8 8 8 8 19 19 19 19 20 20 20 20 11 11 11 11 21 21 21 21 12 12 12 12 22 22 22 22 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 23 23 23 23 24 24 24 24 16 16 16 16 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 33 33 33 33 34 34 34 34 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="167">4 6 4 6 7 9 7 9 13 15 13 15 8 10 8 10 14 16 14 16 8 19 8 19 11 21 11 21 7 20 7 20 12 22 12 22 11 23 11 23 16 35 16 35 12 24 12 24 15 36 15 36 4 20 4 20 33 37 33 37 34 38 34 38 13 17 13 17 29 39 29 39 14 18 14 18 30 40 30 40 5 23 5 23 25 27 25 27 6 24 6 24 26 28 26 28 31 41 31 41 32 42 32 42 6 36 6 36 29 43 29 43 31 45 31 45 30 44 30 44 32 46 32 46 34 51 34 51 33 52 33 52 25 47 25 47 26 48 26 48 27 49 27 49 28 50 28 50 21 47 21 47 22 48 22 48 23 49 23 49 24 50 24 50 20 52 20</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C"
                                 id="a1"
                                 x3="0.7204"
                                 y3="-0.4310"
                                 z3="-0.1700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.7204"
                                 y3="-0.4310"
                                 z3="-0.1701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.4369"
                                 y3="0.7795"
                                 z3="-0.0386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.4369"
                                 y3="0.7796"
                                 z3="-0.0388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.4404"
                                 y3="-1.6534"
                                 z3="-0.2861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4404"
                                 y3="-1.6535"
                                 z3="-0.2861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7096"
                                 y3="1.9879"
                                 z3="-0.3217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.7094"
                                 y3="1.9880"
                                 z3="-0.3218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.8433" y3="0.7045" z3="0.3080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8434"
                                 y3="0.7046"
                                 z3="0.3078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.5536"
                                 y3="-0.5112"
                                 z3="0.1636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.5536"
                                 y3="-0.5111"
                                 z3="0.1639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8673"
                                 y3="-1.6882"
                                 z3="-0.1969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8674"
                                 y3="-1.6882"
                                 z3="-0.1970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.6943"
                                 y3="-2.8232"
                                 z3="-0.4741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.6944"
                                 y3="-2.8232"
                                 z3="-0.4741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.9660"
                                 y3="-0.5557"
                                 z3="0.3950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.9661"
                                 y3="-0.5557"
                                 z3="0.3954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.3600"
                                 y3="3.1932"
                                 z3="-0.7155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.3597"
                                 y3="3.1931"
                                 z3="-0.7162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.5779"
                                 y3="1.7898"
                                 z3="0.8528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.5781"
                                 y3="1.7902"
                                 z3="0.8519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.6485"
                                 y3="-2.8587"
                                 z3="-0.3971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.6486"
                                 y3="-2.8587"
                                 z3="-0.3972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.6459"
                                 y3="0.5749"
                                 z3="0.8458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.6458"
                                 y3="0.5751"
                                 z3="0.8461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.6845"
                                 y3="-1.7344"
                                 z3="0.1897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.6846"
                                 y3="-1.7344"
                                 z3="0.1903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.9474"
                                 y3="1.7383"
                                 z3="1.1046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.9476"
                                 y3="1.7386"
                                 z3="1.1039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.0295"
                                 y3="-2.8811"
                                 z3="-0.2189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.0296"
                                 y3="-2.8811"
                                 z3="-0.2186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.6867"
                                 y3="4.3682"
                                 z3="-1.0398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.6863"
                                 y3="4.3681"
                                 z3="-1.0402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.1646"
                                 y3="-3.7960"
                                 z3="-0.5868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.1647"
                                 y3="-3.7960"
                                 z3="-0.5868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.4381"
                                 y3="3.2290"
                                 z3="-0.8528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.4378"
                                 y3="3.2289"
                                 z3="-0.8540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.0779"
                                 y3="2.7143"
                                 z3="1.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.0782"
                                 y3="2.7149"
                                 z3="1.1323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.1946"
                                 y3="-3.7981"
                                 z3="-0.7014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.1947"
                                 y3="-3.7980"
                                 z3="-0.7018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.7167"
                                 y3="0.5510"
                                 z3="1.0351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.7164"
                                 y3="0.5511"
                                 z3="1.0356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.7596"
                                 y3="-1.7731"
                                 z3="0.3505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.7597"
                                 y3="-1.7732"
                                 z3="0.3512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.4602"
                                 y3="2.6074"
                                 z3="1.5057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.4603"
                                 y3="2.6079"
                                 z3="1.5046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.5848"
                                 y3="-3.7998"
                                 z3="-0.3822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.5849"
                                 y3="-3.7998"
                                 z3="-0.3819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.2402"
                                 y3="5.2542"
                                 z3="-1.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.2397"
                                 y3="5.2541"
                                 z3="-1.3345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 34 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.3637999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C34H18/c1-2-12-24-23(11-1)31-27-15-5-9-19-7-3-13-21(29(19)27)25-17-18-26-22-14-4-8-20-10-6-16-28(30(20)22)32(24)34(26)33(25)31/h1-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,31,32,29,30,27,28,25,26,19,20,23,24,21,22,15,16,17,18,13,14,7,8,5,6,9,10,11,12,3,4,1,2/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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s3;s4;s9;s10;s5s11;s6s12;s5;s6s15;s11;s12;s7;s8;s9;s10;s13;s14;s17;s18;s17;s18;s21s25;s22s26;s23s27;s24s28;s19;s20s33;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2367746 0.0945434 0.0702447</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-9.91703 -9.91635 -9.91611 -9.91459 -9.91458 -9.91381 -9.91380 -9.91232 -9.91230 -9.91091 -9.91091 -9.90279 -9.90278 -9.90225 -9.90223 -9.90157 -9.90155 -9.90116 -9.90115 -9.90063 -9.90058 -9.90057 -9.90043 -9.90040 -9.90025 -9.89954 -9.89944 -9.89916 -9.89883 -0.83496 -0.81980 -0.80282 -0.78910 -0.76173 -0.76133 -0.76057 -0.73898 -0.71996 -0.70654 -0.68795 -0.68249 -0.68041 -0.67504 -0.66397 -0.66191 -0.61975 -0.60417 -0.58961 -0.58236 -0.57219 -0.57153 -0.56118 -0.53843 -0.53818 -0.53685 -0.49855 -0.49234 -0.48592 -0.47351 -0.46222 -0.46124 -0.45644 -0.44658 -0.44603 -0.42272 -0.41875 -0.41818 -0.41571 -0.40733 -0.40076 -0.39363 -0.38535 -0.38362 -0.38341 -0.37607 -0.37331 -0.36761 -0.36367 -0.35792 -0.35447 -0.35392 -0.34706 -0.33806 -0.33529 -0.33335 -0.33268 -0.33056 -0.30980 -0.30776 -0.30763 -0.30466 -0.30270 -0.29907 -0.29044 -0.28610 -0.27518 -0.27087 -0.25848 -0.25025 -0.22925 -0.22902 -0.22691 -0.22492 -0.20471 -0.20372 -0.14961</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="265">-0.11662 -0.06441 -0.06360 -0.04611 -0.04559 -0.03643 -0.02847 -0.01067 -0.00776 0.01988 0.04823 0.06169 0.06437 0.09104 0.09655 0.10162 0.10294 0.11095 0.11175 0.11381 0.11855 0.12383 0.12509 0.12637 0.13541 0.14038 0.14869 0.14884 0.15210 0.16123 0.16237 0.17283 0.17503 0.17545 0.18274 0.19159 0.19213 0.19577 0.20081 0.20845 0.20965 0.21590 0.21662 0.21863 0.22291 0.22682 0.22746 0.23097 0.23607 0.24129 0.24574 0.25086 0.25317 0.25485 0.25887 0.26503 0.26596 0.27269 0.27624 0.27707 0.27874 0.27963 0.28334 0.29049 0.29135 0.29655 0.29956 0.30162 0.31089 0.31235 0.31960 0.32605 0.33050 0.33099 0.33254 0.33702 0.33933 0.34573 0.34773 0.34828 0.35088 0.35498 0.35589 0.36521 0.36643 0.36976 0.36985 0.37354 0.37477 0.37743 0.38204 0.38417 0.38484 0.38971 0.39420 0.39654 0.39755 0.39770 0.40167 0.40959 0.40987 0.41514 0.41605 0.41724 0.42280 0.42391 0.42638 0.42941 0.43495 0.43818 0.43916 0.44502 0.44558 0.45409 0.46469 0.46724 0.47527 0.48295 0.48558 0.49079 0.49606 0.50019 0.51872 0.51877 0.52278 0.52534 0.53151 0.53366 0.53830 0.54843 0.55184 0.56175 0.56532 0.56610 0.58027 0.58421 0.58926 0.59505 0.60921 0.61193 0.61953 0.62404 0.63099 0.63357 0.64554 0.64911 0.66016 0.66194 0.66657 0.66870 0.67378 0.67632 0.68757 0.69426 0.69453 0.69874 0.71398 0.71735 0.72702 0.73234 0.73401 0.73533 0.74072 0.74881 0.75867 0.78019 0.80349 0.81409 0.83924 0.84082 0.86282 0.86617 0.89989 0.90271 0.92652 0.93157 0.94065 0.95435 0.95643 0.96325 0.96353 0.97371 0.97581 0.97622 0.98450 0.98509 0.98856 0.98987 0.99740 1.00061 1.00458 1.01319 1.01569 1.03136 1.07932 1.09271 1.09872 1.11376 1.11421 1.12818 1.13870 1.15073 1.15524 1.16476 1.16931 1.18172 1.19541 1.20498 1.21238 1.21437 1.22653 1.23892 1.24769 1.26413 1.26940 1.27838 1.28680 1.30819 1.30928 1.32436 1.34268 1.35237 1.36735 1.37854 1.40199 1.44016 1.45208 1.48868 1.49284 1.52602 1.54723 22.23344 22.41894 22.44892 22.48229 22.49604 22.50039 22.54153 22.55361 22.58818 22.59378 22.61338 22.62089 22.62158 22.62489 22.64465 22.66862 22.67237 22.67736 22.70626 22.70885 22.72515 22.76036 22.76458 22.78455 22.78587 22.78836 22.80274 22.80496 22.82591 22.82709 22.83656 22.85207 22.85460 22.87742</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0002 -0.1407 0.1107</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1790</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-162.2651 -165.9643 -201.3529</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0005 0.0022 3.8302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.2624 10.5631 -24.8255 -0.0005 0.0022 3.8302</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0096 -12.7976 1.3107 -0.0038 -15.7677 41.9575 0.0022 10.0123 -26.8136 0.0105</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12377.4184 -5023.6881 -657.7176 0.0042 -0.0429 0.0016 -22.9591 0.0223 -11.8104 -2922.7151 -2617.9624 -1072.0614 116.0347 0.0402 0.0191</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.72791"
                                 y3="-0.466091"
                                 z3="-0.124022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.727847"
                                 y3="-0.466085"
                                 z3="-0.12399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.443985"
                                 y3="0.770358"
                                 z3="-0.014069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.44389"
                                 y3="0.770372"
                                 z3="-0.014018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.447731"
                                 y3="-1.718427"
                                 z3="-0.220353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.447705"
                                 y3="-1.718405"
                                 z3="-0.220271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.729094"
                                 y3="1.990716"
                                 z3="-0.313813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.729015"
                                 y3="1.99072"
                                 z3="-0.313725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.870499"
                                 y3="0.728506"
                                 z3="0.344752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.870422"
                                 y3="0.728604"
                                 z3="0.344671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.604397"
                                 y3="-0.503083"
                                 z3="0.158539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.604349"
                                 y3="-0.502978"
                                 z3="0.158554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.920607"
                                 y3="-1.716746"
                                 z3="-0.210996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.920584"
                                 y3="-1.716695"
                                 z3="-0.210858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.70429"
                                 y3="-2.913502"
                                 z3="-0.311333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.704289"
                                 y3="-2.913493"
                                 z3="-0.311284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.036071"
                                 y3="-0.52602"
                                 z3="0.371075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.036038"
                                 y3="-0.525825"
                                 z3="0.370994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.408232"
                                 y3="3.190069"
                                 z3="-0.728772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.40826"
                                 y3="3.190098"
                                 z3="-0.728411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.552886"
                                 y3="1.831698"
                                 z3="0.915233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.552822"
                                 y3="1.831974"
                                 z3="0.914777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.688108"
                                 y3="-2.873075"
                                 z3="-0.4833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.688117"
                                 y3="-2.873022"
                                 z3="-0.483079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.692914"
                                 y3="0.645886"
                                 z3="0.870086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.692873"
                                 y3="0.646196"
                                 z3="0.869753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.767494"
                                 y3="-1.726112"
                                 z3="0.099734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.767488"
                                 y3="-1.725927"
                                 z3="0.099771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.948718"
                                 y3="1.788699"
                                 z3="1.176595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.948675"
                                 y3="1.78907"
                                 z3="1.176041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.100134"
                                 y3="-2.873217"
                                 z3="-0.344104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.100147"
                                 y3="-2.873105"
                                 z3="-0.343912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.713882"
                                 y3="4.340842"
                                 z3="-1.098206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.713994"
                                 y3="4.34087"
                                 z3="-1.097992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.222062"
                                 y3="-3.875303"
                                 z3="-0.362718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.22208"
                                 y3="-3.875285"
                                 z3="-0.362645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.495488"
                                 y3="3.169754"
                                 z3="-0.833604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.495557"
                                 y3="3.169799"
                                 z3="-0.832881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.992529"
                                 y3="2.727573"
                                 z3="1.193865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.992461"
                                 y3="2.727943"
                                 z3="1.193123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.196527"
                                 y3="-3.796257"
                                 z3="-0.804031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.19656"
                                 y3="-3.796246"
                                 z3="-0.803723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.776247"
                                 y3="0.619859"
                                 z3="1.03487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.776223"
                                 y3="0.620246"
                                 z3="1.034434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.85359"
                                 y3="-1.731598"
                                 z3="0.247163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.853593"
                                 y3="-1.731352"
                                 z3="0.24713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.438112"
                                 y3="2.664415"
                                 z3="1.61626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.438089"
                                 y3="2.664916"
                                 z3="1.615426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.662854"
                                 y3="-3.785676"
                                 z3="-0.568773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.662891"
                                 y3="-3.785566"
                                 z3="-0.568515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.261901"
                                 y3="5.22423"
                                 z3="-1.443469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.26209"
                                 y3="5.224278"
                                 z3="-1.443079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 34 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.3637999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C34H18/c1-2-12-24-23(11-1)31-27-15-5-9-19-7-3-13-21(29(19)27)25-17-18-26-22-14-4-8-20-10-6-16-28(30(20)22)32(24)34(26)33(25)31/h1-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,31,32,29,30,27,28,25,26,19,20,23,24,21,22,15,16,17,18,13,14,7,8,5,6,9,10,11,12,3,4,1,2/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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s3;s4;s9;s10;s5s11;s6s12;s5;s6s15;s11;s12;s7;s8;s9;s10;s13;s14;s17;s18;s17;s18;s21s25;s22s26;s23s27;s24s28;s19;s20s33;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2328303 0.0925460 0.0690062</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= 356 357 358 359 360 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 28920 NPrTT= 151194 LenC2= 23748 LenP2D= 73248.</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= 376 RedAO= T EigKep= 3.53D-05 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 357 357 357 359 359 MxSgAt= 52 MxSgA2= 52.</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">-1304.33981364184</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.47259073393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132777092087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.60806724431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135476510380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.58520792438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022859319925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.70851369334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123305768957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71040593259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001892239253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71101278386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000606851264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71108539185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072607993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71119526202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109870168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71124372688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048464865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71123868991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005036975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71125337278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014682872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71121159294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041779836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71117592037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035672578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71022777767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000948142699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71031849207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090714399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71038109750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062605437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71059055615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209458651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71059089895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71059090537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71059090701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71059090724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71059090727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.71059090733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</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">-1304.71059091</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.300088263293e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.269652649274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.544814324994e+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=      447294 IEndB=      447294 NGot=   939524096 MDV=   939235195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235195 LenY=   939093378</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">9.31686147e-05 -5.53422399e-02 4.35583034e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000772870 0.002156823 -0.000220344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723833 0.002170522 -0.000185870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002005547 0.005321622 0.000307479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002011635 0.005277480 0.000310755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013172895 -0.015274693 -0.001545249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013057055 -0.015108730 -0.001564230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022483594 0.005345532 0.000431514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022529481 0.005234457 0.000387934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007612830 0.023206251 0.006771903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007526173 0.023298964 0.006754832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004495372 -0.000727295 -0.000711174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004569757 -0.000920680 -0.000801359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021492357 -0.019596121 -0.005870364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021454353 -0.019517126 -0.005788763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002339131 -0.008174142 -0.000516218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002273008 -0.008250937 -0.000521992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002598849 -0.000642962 -0.000900381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002717749 -0.000579031 -0.000867621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015732733 0.008911850 -0.001799326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015773238 0.008946877 -0.001787101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020629677 0.012438517 -0.001499916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020611971 0.012402703 -0.001498606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019500040 -0.004720691 -0.004285896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019445210 -0.004675699 -0.004273803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016264615 0.018749611 0.007997584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016321009 0.018533671 0.007903600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015188747 -0.017067020 -0.002154600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015151886 -0.017141126 -0.002181309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007681108 0.003649377 0.003664587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007500722 0.003818003 0.003715080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006277346 -0.005589224 -0.000692136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006267280 -0.005544802 -0.000681012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034184778 -0.003262745 0.001689652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034197912 -0.003195510 0.001642690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006764315 -0.002050654 -0.000510174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006762450 -0.002051871 -0.000508716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004709894 -0.006004297 0.002440692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004665638 -0.006013828 0.002443490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006252994 0.001998911 -0.001473443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006255296 0.002013887 -0.001469122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006675449 -0.002706996 -0.001220089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006665756 -0.002711314 -0.001220720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005657020 -0.003906298 -0.000887030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005770472 -0.003903562 -0.000860012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005280401 0.003930983 0.002039960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005266356 0.003935652 0.002045266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001738719 0.005252831 0.002698704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001762783 0.005268011 0.002701804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002350439 -0.005596682 -0.001526441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002356441 -0.005595013 -0.001524946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005129058 0.004350380 -0.002202755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005113680 0.004316131 -0.002196806</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034197912</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009413629</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73844222760</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845703875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014811150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845638893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000649818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845714660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000757668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845717789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845719633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845720061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845720083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845720086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845720084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-1304.73845720</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.297973619141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.196131848133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.509265233226e+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=      447294 IEndB=      447294 NGot=   939524096 MDV=   939235195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235195 LenY=   939093378</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="376">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T00:52:35.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 C C H H H H H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        z3="-0.22027096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.72909433"
                        y3="1.99071571"
                        z3="-0.31381287"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.72901453"
                        y3="1.99071999"
                        z3="-0.31372508"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.87049929"
                        y3="0.72850636"
                        z3="0.34475212"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87042184"
                        y3="0.72860424"
                        z3="0.34467126"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.60439688"
                        y3="-0.50308275"
                        z3="0.1585393"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.60434942"
                        y3="-0.50297763"
                        z3="0.15855363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.92060724"
                        y3="-1.71674582"
                        z3="-0.21099573"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.92058425"
                        y3="-1.71669481"
                        z3="-0.21085815"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.70428954"
                        y3="-2.91350169"
                        z3="-0.31133253"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.70428946"
                        y3="-2.91349251"
                        z3="-0.31128398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.03607067"
                        y3="-0.52602041"
                        z3="0.37107488"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.03603768"
                        y3="-0.52582514"
                        z3="0.37099413"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.40823244"
                        y3="3.19006926"
                        z3="-0.72877221"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.40825972"
                        y3="3.19009757"
                        z3="-0.72841149"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.55288634"
                        y3="1.83169784"
                        z3="0.91523297"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.55282172"
                        y3="1.83197358"
                        z3="0.91477714"/>
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                        id="a23"
                        x3="3.68810756"
                        y3="-2.8730754"
                        z3="-0.48329969"/>
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                        id="a24"
                        x3="-3.68811745"
                        y3="-2.87302209"
                        z3="-0.48307868"/>
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                        id="a25"
                        x3="5.69291396"
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                        z3="0.87008617"/>
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                        id="a26"
                        x3="-5.69287318"
                        y3="0.64619632"
                        z3="0.86975289"/>
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                        id="a27"
                        x3="5.76749387"
                        y3="-1.72611192"
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                        id="a28"
                        x3="-5.7674877"
                        y3="-1.72592732"
                        z3="0.09977053"/>
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                        id="a29"
                        x3="4.94871751"
                        y3="1.78869897"
                        z3="1.17659495"/>
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                        id="a30"
                        x3="-4.94867469"
                        y3="1.78907022"
                        z3="1.17604094"/>
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                        id="a31"
                        x3="5.10013361"
                        y3="-2.87321691"
                        z3="-0.34410406"/>
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                        id="a32"
                        x3="-5.10014717"
                        y3="-2.87310508"
                        z3="-0.3439116"/>
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                        id="a33"
                        x3="0.71388195"
                        y3="4.34084242"
                        z3="-1.09820574"/>
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                        id="a34"
                        x3="-0.71399375"
                        y3="4.34086953"
                        z3="-1.09799233"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.22206153"
                        y3="-3.87530287"
                        z3="-0.36271817"/>
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                        id="a36"
                        x3="-1.22208012"
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                        id="a37"
                        x3="2.49548797"
                        y3="3.1697544"
                        z3="-0.83360393"/>
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                        id="a38"
                        x3="-2.49555659"
                        y3="3.16979858"
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                        id="a39"
                        x3="2.99252921"
                        y3="2.72757345"
                        z3="1.19386518"/>
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                        id="a40"
                        x3="-2.99246148"
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                        z3="1.19312271"/>
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                        id="a41"
                        x3="3.19652672"
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                        id="a42"
                        x3="-3.19656017"
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                        id="a43"
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                        id="a44"
                        x3="-6.77622329"
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                        x3="6.85358971"
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                        id="a47"
                        x3="5.4381121"
                        y3="2.66441546"
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                        id="a48"
                        x3="-5.43808884"
                        y3="2.66491593"
                        z3="1.61542624"/>
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                        id="a49"
                        x3="5.66285382"
                        y3="-3.78567598"
                        z3="-0.56877279"/>
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                        id="a50"
                        x3="-5.66289133"
                        y3="-3.78556563"
                        z3="-0.56851468"/>
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                        id="a51"
                        x3="1.26190123"
                        y3="5.22422956"
                        z3="-1.44346934"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.2620902"
                        y3="5.22427784"
                        z3="-1.44307941"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.3637999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C34H18/c1-2-12-24-23(11-1)31-27-15-5-9-19-7-3-13-21(29(19)27)25-17-18-26-22-14-4-8-20-10-6-16-28(30(20)22)32(24)34(26)33(25)31/h1-18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,31,32,29,30,27,28,25,26,19,20,23,24,21,22,15,16,17,18,13,14,7,8,5,6,9,10,11,12,3,4,1,2/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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s3;s4;s9;s10;s5s11;s6s12;s5;s6s15;s11;s12;s7;s8;s9;s10;s13;s14;s17;s18;s17;s18;s21s25;s22s26;s23s27;s24s28;s19;s20s33;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135994</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C34H18)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.72791"
                        y3="-0.46609"
                        z3="-0.12402"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.72785"
                        y3="-0.46609"
                        z3="-0.12399"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.44399"
                        y3="0.77036"
                        z3="-0.01407"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.44389"
                        y3="0.77037"
                        z3="-0.01402"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.44773"
                        y3="-1.71843"
                        z3="-0.22035"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.44771"
                        y3="-1.71841"
                        z3="-0.22027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.72909"
                        y3="1.99072"
                        z3="-0.31381"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.72902"
                        y3="1.99072"
                        z3="-0.31373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.8705"
                        y3="0.72851"
                        z3="0.34475"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87042"
                        y3="0.7286"
                        z3="0.34467"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.6044"
                        y3="-0.50308"
                        z3="0.15854"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.60435"
                        y3="-0.50298"
                        z3="0.15855"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.92061"
                        y3="-1.71675"
                        z3="-0.2110"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.92058"
                        y3="-1.7167"
                        z3="-0.21086"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.70429"
                        y3="-2.9135"
                        z3="-0.31133"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.70429"
                        y3="-2.91349"
                        z3="-0.31128"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.03607"
                        y3="-0.52602"
                        z3="0.37108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.03604"
                        y3="-0.52583"
                        z3="0.37099"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.40823"
                        y3="3.19007"
                        z3="-0.72877"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.40826"
                        y3="3.1901"
                        z3="-0.72841"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.55289"
                        y3="1.8317"
                        z3="0.91523"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.55282"
                        y3="1.83197"
                        z3="0.91478"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.68811"
                        y3="-2.87308"
                        z3="-0.4833"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.68812"
                        y3="-2.87302"
                        z3="-0.48308"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.69291"
                        y3="0.64589"
                        z3="0.87009"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.69287"
                        y3="0.6462"
                        z3="0.86975"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.76749"
                        y3="-1.72611"
                        z3="0.09973"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.76749"
                        y3="-1.72593"
                        z3="0.09977"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.94872"
                        y3="1.7887"
                        z3="1.1766"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.94868"
                        y3="1.78907"
                        z3="1.17604"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.10013"
                        y3="-2.87322"
                        z3="-0.3441"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.10015"
                        y3="-2.87311"
                        z3="-0.34391"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.71388"
                        y3="4.34084"
                        z3="-1.09821"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.71399"
                        y3="4.34087"
                        z3="-1.09799"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.22206"
                        y3="-3.8753"
                        z3="-0.36272"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.22208"
                        y3="-3.87529"
                        z3="-0.36265"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.49549"
                        y3="3.16975"
                        z3="-0.8336"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.49556"
                        y3="3.1698"
                        z3="-0.83288"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.99253"
                        y3="2.72757"
                        z3="1.19387"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.99246"
                        y3="2.72794"
                        z3="1.19312"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.19653"
                        y3="-3.79626"
                        z3="-0.80403"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.19656"
                        y3="-3.79625"
                        z3="-0.80372"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.77625"
                        y3="0.61986"
                        z3="1.03487"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.77622"
                        y3="0.62025"
                        z3="1.03443"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.85359"
                        y3="-1.7316"
                        z3="0.24716"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.85359"
                        y3="-1.73135"
                        z3="0.24713"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.43811"
                        y3="2.66441"
                        z3="1.61626"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.43809"
                        y3="2.66492"
                        z3="1.61543"/>
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                        id="a49"
                        x3="5.66285"
                        y3="-3.78568"
                        z3="-0.56877"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.66289"
                        y3="-3.78557"
                        z3="-0.56852"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.2619"
                        y3="5.22423"
                        z3="-1.44347"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.26209"
                        y3="5.22428"
                        z3="-1.44308"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
               </bondArray>
               <formula concise="C 34 H 18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.3637999999997</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/C34H18/c1-2-12-24-23(11-1)31-27-15-5-9-19-7-3-13-21(29(19)27)25-17-18-26-22-14-4-8-20-10-6-16-28(30(20)22)32(24)34(26)33(25)31/h1-18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,31,32,29,30,27,28,25,26,19,20,23,24,21,22,15,16,17,18,13,14,7,8,5,6,9,10,11,12,3,4,1,2/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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s3;s4;s9;s10;s5s11;s6s12;s5;s6s15;s11;s12;s7;s8;s9;s10;s13;s14;s17;s18;s17;s18;s21s25;s22s26;s23s27;s24s28;s19;s20s33;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/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-4046.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=000135994-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000135994</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000080 0.000025 0.002670 0.000525</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.253212e-07</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">3084.1544941218</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">888</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C34H18</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="C"
                                 id="a1"
                                 x3="0.727915"
                                 y3="-0.477275"
                                 z3="-0.122718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.727842"
                                 y3="-0.477319"
                                 z3="-0.122671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.443947"
                                 y3="0.760629"
                                 z3="-0.030253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.443928"
                                 y3="0.760543"
                                 z3="-0.030172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.447778"
                                 y3="-1.730822"
                                 z3="-0.201353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.447658"
                                 y3="-1.730899"
                                 z3="-0.201241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.729011"
                                 y3="1.976605"
                                 z3="-0.347202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.729098"
                                 y3="1.97656"
                                 z3="-0.347099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.870466"
                                 y3="0.723901"
                                 z3="0.329108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.870455"
                                 y3="0.723798"
                                 z3="0.329086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.604406"
                                 y3="-0.51017"
                                 z3="0.160307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.60434"
                                 y3="-0.510317"
                                 z3="0.160397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.920654"
                                 y3="-1.728957"
                                 z3="-0.192036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.920537"
                                 y3="-1.729108"
                                 z3="-0.191837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.704378"
                                 y3="-2.927089"
                                 z3="-0.275431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.704201"
                                 y3="-2.927128"
                                 z3="-0.275367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.036083"
                                 y3="-0.530052"
                                 z3="0.373131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.036026"
                                 y3="-0.53021"
                                 z3="0.373153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.408103"
                                 y3="3.169999"
                                 z3="-0.779073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.408389"
                                 y3="3.169935"
                                 z3="-0.778683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.552821"
                                 y3="1.835067"
                                 z3="0.883938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.552887"
                                 y3="1.835089"
                                 z3="0.883553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.688193"
                                 y3="-2.888992"
                                 z3="-0.447983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.688032"
                                 y3="-2.889193"
                                 z3="-0.447685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.69289"
                                 y3="0.64881"
                                 z3="0.855527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.692897"
                                 y3="0.648718"
                                 z3="0.85531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.767545"
                                 y3="-1.733833"
                                 z3="0.118765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.767437"
                                 y3="-1.734049"
                                 z3="0.118921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.948657"
                                 y3="1.795814"
                                 z3="1.145867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.948736"
                                 y3="1.795832"
                                 z3="1.145412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.100221"
                                 y3="-2.887118"
                                 z3="-0.308814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.10006"
                                 y3="-2.887358"
                                 z3="-0.308516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.713709"
                                 y3="4.315414"
                                 z3="-1.164722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.714167"
                                 y3="4.315395"
                                 z3="-1.164493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.222184"
                                 y3="-3.889502"
                                 z3="-0.313227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.221958"
                                 y3="-3.889568"
                                 z3="-0.313128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.495358"
                                 y3="3.148243"
                                 z3="-0.883619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.495687"
                                 y3="3.148124"
                                 z3="-0.882844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.992435"
                                 y3="2.73477"
                                 z3="1.14989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.992555"
                                 y3="2.734921"
                                 z3="1.149206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.196641"
                                 y3="-3.81663"
                                 z3="-0.755633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.196446"
                                 y3="-3.816838"
                                 z3="-0.755258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.776225"
                                 y3="0.625152"
                                 z3="1.020651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.776245"
                                 y3="0.62506"
                                 z3="1.020353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.853643"
                                 y3="-1.737197"
                                 z3="0.266246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.85354"
                                 y3="-1.73743"
                                 z3="0.266354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.438025"
                                 y3="2.677671"
                                 z3="1.573109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.438177"
                                 y3="2.677781"
                                 z3="1.572383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.66297"
                                 y3="-3.80264"
                                 z3="-0.520574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.662775"
                                 y3="-3.802921"
                                 z3="-0.520198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.261693"
                                 y3="5.193854"
                                 z3="-1.522438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.262298"
                                 y3="5.19382"
                                 z3="-1.522022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a50" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 34 H 18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.3637999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C34H18/c1-2-12-24-23(11-1)31-27-15-5-9-19-7-3-13-21(29(19)27)25-17-18-26-22-14-4-8-20-10-6-16-28(30(20)22)32(24)34(26)33(25)31/h1-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,31,32,29,30,27,28,25,26,19,20,23,24,21,22,15,16,17,18,13,14,7,8,5,6,9,10,11,12,3,4,1,2/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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4s7;s3;s4;s9;s10;s5s11;s6s12;s5;s6s15;s11;s12;s7;s8;s9;s10;s13;s14;s17;s18;s17;s18;s21s25;s22s26;s23s27;s24s28;s19;s20s33;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2328303 0.0925460 0.0690062</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= 28920 NPrTT= 151194 LenC2= 23748 LenP2D= 73248.</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= 376 RedAO= T EigKep= 3.53D-05 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 357 357 357 359 359 MxSgAt= 52 MxSgA2= 52.</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">-1304.41112147605</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.52843856198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117317085924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.64329458429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114856022312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.64147817147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001816412816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73619108434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094712912864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73809434998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001903265646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73843602924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000341679255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73849830101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062271771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73849903169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000730681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73850108597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002054283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845085394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050232029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845149373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000639783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845122931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000264418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845150091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845153804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845154001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845154011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845154017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.73845154014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-1304.73845154</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.297973648266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.196131855654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.509265261726e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2538978916.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      448662 IEndB=      448662 NGot=  2818572288 MDV=   306384501</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306384501 LenY=   306242684</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  70876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 2818571388 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=2538545888.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.94D-14 1.00D-09 XBig12= 1.73D+04 1.28D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.94D-14 1.00D-09 XBig12= 3.35D+03 9.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.94D-14 1.00D-09 XBig12= 2.18D+01 2.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.94D-14 1.00D-09 XBig12= 9.01D-03 6.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">130 vectors produced by pass 4 Test12= 2.94D-14 1.00D-09 XBig12= 1.12D-06 6.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 2.94D-14 1.00D-09 XBig12= 1.40D-10 6.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.94D-14 1.00D-09 XBig12= 3.31D-14 1.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 2.94D-14 1.00D-09 XBig12= 2.67D-16 1.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 784 with 159 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 513.02 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">893.743 0.001 480.309 -0.001 19.048 165.017</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">3225.041 0.0031169 .586 -0.015 86.358 300.276</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">PT9739.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T01:13:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-9.92307 -9.92306 -9.92297 -9.92285 -9.92270 -9.92262 -9.92232 -9.92213 -9.92172 -9.92171 -9.92143 -9.92142 -9.92020 -9.92020 -9.91996 -9.91996 -9.91026 -9.91025 -9.90972 -9.90972 -9.90901 -9.90901 -9.90883 -9.90882 -9.90843 -9.90842 -9.90798 -9.90766 -9.90749 -9.90749 -9.90718 -9.90691 -9.90490 -9.90488 -0.82409 -0.80843 -0.79237 -0.78078 -0.75620 -0.75375 -0.75022 -0.73167 -0.70944 -0.70297 -0.68266 -0.67905 -0.67497 -0.66928 -0.66057 -0.65982 -0.61952 -0.59904 -0.58092 -0.58033 -0.56735 -0.56645 -0.55940 -0.53758 -0.53323 -0.53168 -0.49940 -0.48856 -0.48021 -0.46998 -0.46208 -0.46107 -0.45444 -0.44448 -0.44198 -0.41893 -0.41770 -0.41455 -0.41233 -0.40503 -0.39913 -0.38795 -0.38283 -0.37955 -0.37926 -0.37639 -0.37588 -0.36586 -0.36011 -0.35770 -0.35684 -0.35353 -0.34293 -0.33907 -0.33708 -0.33415 -0.33221 -0.32773 -0.31167 -0.30774 -0.30600 -0.30154 -0.29714 -0.29655 -0.29446 -0.28390 -0.27926 -0.26741 -0.25387 -0.24969 -0.22875 -0.22727 -0.22568 -0.22232 -0.20579 -0.20414 -0.15424</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="265">-0.11715 -0.06847 -0.06544 -0.05139 -0.04930 -0.04266 -0.03676 -0.01683 -0.01317 0.01221 0.03943 0.05177 0.05465 0.08838 0.09196 0.09720 0.10101 0.10569 0.10908 0.10959 0.11087 0.11954 0.12183 0.12222 0.12893 0.13740 0.14071 0.14335 0.14426 0.15286 0.15300 0.16490 0.16577 0.16847 0.18161 0.18222 0.18950 0.19091 0.19750 0.20308 0.20372 0.21016 0.21083 0.21127 0.21552 0.21943 0.22122 0.22399 0.22912 0.23542 0.24029 0.24319 0.24828 0.25054 0.25294 0.25987 0.26385 0.26658 0.26792 0.27358 0.27604 0.27740 0.28009 0.28336 0.28990 0.29187 0.29600 0.30343 0.30988 0.31421 0.31544 0.31781 0.32395 0.32517 0.32819 0.33112 0.33716 0.33799 0.33968 0.34644 0.34740 0.35029 0.35239 0.35489 0.35769 0.36073 0.36290 0.36367 0.36399 0.37090 0.37159 0.37332 0.37466 0.37659 0.38266 0.38606 0.38928 0.39087 0.39709 0.39753 0.39962 0.40394 0.40416 0.40770 0.40784 0.41003 0.41697 0.41808 0.42320 0.42496 0.43006 0.43064 0.43764 0.44035 0.45222 0.45896 0.46401 0.47412 0.47912 0.48239 0.48251 0.48528 0.49932 0.50186 0.51023 0.51285 0.52006 0.52267 0.52621 0.53982 0.54234 0.54754 0.55122 0.55283 0.56494 0.56905 0.57673 0.58602 0.59381 0.59850 0.60360 0.60988 0.61494 0.61874 0.61965 0.62666 0.63554 0.63923 0.64253 0.64906 0.65251 0.65778 0.66952 0.67215 0.67857 0.68021 0.69337 0.69927 0.70214 0.71289 0.71881 0.71972 0.72618 0.73959 0.75018 0.76206 0.79706 0.80158 0.82501 0.83284 0.84706 0.85268 0.89222 0.89521 0.91964 0.92211 0.93112 0.94923 0.95007 0.95921 0.96036 0.96589 0.96680 0.97777 0.97875 0.98367 0.98907 0.99108 0.99295 0.99858 0.99874 1.00878 1.01046 1.03080 1.06250 1.08727 1.10174 1.11403 1.11906 1.12382 1.13462 1.14186 1.14823 1.16173 1.16463 1.16943 1.18713 1.20558 1.20619 1.21031 1.22364 1.23050 1.23664 1.24895 1.26489 1.27090 1.27484 1.28898 1.29043 1.31340 1.32372 1.32977 1.34463 1.35440 1.36972 1.42403 1.43353 1.47438 1.47611 1.50894 1.51212 22.23339 22.41158 22.44614 22.48138 22.49249 22.49517 22.54196 22.55541 22.57543 22.58905 22.61098 22.61414 22.61646 22.62035 22.63911 22.66007 22.66767 22.67230 22.69850 22.70209 22.71885 22.73647 22.74253 22.75653 22.75850 22.76597 22.77393 22.77868 22.79631 22.79815 22.80659 22.81424 22.82092 22.84321</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">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 C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.090558 -0.090410 -0.008009 -0.008188 0.335012 0.335016 0.214054 0.213968 0.341762 0.341840 -0.196675 -0.196636 0.268171 0.268204 -0.483219 -0.483218 0.463481 0.463495 -0.430570 -0.430641 -0.481058 -0.481197 -0.412136 -0.412138 -0.463861 -0.463871 -0.475124 -0.475126 -0.258041 -0.258102 -0.261953 -0.261957 -0.281131 -0.281199 0.229571 0.229574 0.290834 0.290890 0.297568 0.297645 0.231584 0.231586 0.240011 0.240011 0.239362 0.239362 0.230617 0.230619 0.228959 0.228959 0.231429 0.231431</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.090558 -0.090410 -0.008009 -0.008188 0.335012 0.335016 0.214054 0.213968 0.341762 0.341840 -0.196675 -0.196636 0.268171 0.268204 -0.253648 -0.253645 0.463481 0.463495 -0.139736 -0.139750 -0.183490 -0.183552 -0.180552 -0.180553 -0.223850 -0.223860 -0.235762 -0.235764 -0.027423 -0.027482 -0.032994 -0.032998 -0.049702 -0.049768</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">3.87173147e-05 -4.08379772e-02 1.47055547e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.93743109e+02 5.91278770e-04 4.80309042e+02 -1.35558512e-03 1.90480935e+01 1.65017358e+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">-7.5786 -4.1196 -0.0004 -0.0003 0.0002 3.5014 38.7858 39.4234 73.1001</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">38.7845 39.4142 73.0988 97.9443 101.1357 121.3027 124.5649 178.9175 181.6778 189.1728 213.1842 230.4007 263.5362 273.0016 273.9095 282.5304 319.6978 327.8860 352.0444 405.5160 410.2820 413.3693 415.0133 460.1776 467.3246 473.9776 477.7591 479.8044 490.1320 492.7656 513.9654 518.3852 535.5348 539.7043 568.9114 574.2216 594.3420 605.7241 618.5915 621.4047 630.3971 649.1503 661.3971 665.4703 689.3690 699.0891 728.9515 758.2106 758.3723 762.0334 763.3411 771.4628 775.9866 781.9043 790.2872 791.1783 795.3059 819.3219 836.0009 839.0745 849.1923 875.1109 879.5567 898.3536 903.0697 907.1250 924.5569 928.3242 932.3610 957.6899 962.7764 969.5192 975.9493 981.0480 983.1167 999.8543 1007.5327 1029.7920 1040.8578 1045.2646 1054.5964 1087.8385 1092.6672 1097.7014 1102.2688 1144.9895 1157.4100 1160.4676 1179.3114 1187.1434 1191.1842 1200.9234 1211.5555 1218.6948 1223.3826 1239.3997 1241.3331 1275.7268 1294.9795 1304.8744 1314.4106 1316.3562 1348.5066 1350.3752 1372.6852 1374.2454 1386.0115 1389.6634 1395.5798 1402.3059 1409.5232 1410.2897 1427.2669 1431.1627 1439.8072 1455.1602 1460.4954 1461.6613 1479.4748 1496.0887 1515.1421 1526.8575 1546.5130 1550.3346 1572.8980 1578.3956 1584.6006 1586.8716 1591.0934 1613.5272 1614.5817 1615.6694 3125.8134 3125.9088 3127.1810 3127.3096 3129.2777 3138.1859 3142.7849 3144.7573 3146.3692 3147.4286 3148.5944 3159.6759 3161.4291 3162.9124 3165.8985 3167.1618 3170.7938 3174.1940</array>
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      </module>
   </module>
</module>
