<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000010579</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.9279"
                        y3="1.3987"
                        z3="-0.7232"/>
                  <atom elementType="S" id="a2" x3="3.6422" y3="1.4166" z3="0.1351"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.7827"
                        y3="-0.7609"
                        z3="0.2236"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.9272"
                        y3="-0.9020"
                        z3="-0.2432"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.8788"
                        y3="0.0719"
                        z3="0.2263"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.9322"
                        y3="0.0676"
                        z3="-0.0627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.8404"
                        y3="-2.1275"
                        z3="0.6986"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.2875"
                        y3="-2.2872"
                        z3="-0.4765"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.7014"
                        y3="-0.2104"
                        z3="-0.2406"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6489"
                        y3="-0.3454"
                        z3="-0.1674"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.5941"
                        y3="1.3369"
                        z3="-0.2727"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.4333"
                        y3="1.3720"
                        z3="0.1537"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.1686"
                        y3="-0.2546"
                        z3="0.6688"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.3095"
                        y3="-0.1318"
                        z3="-0.0773"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.5849"
                        y3="2.3257"
                        z3="-0.3497"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.2730"
                        y3="2.4592"
                        z3="0.3527"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.1982"
                        y3="-3.0866"
                        z3="-0.4207"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.4359"
                        y3="-3.0340"
                        z3="0.8093"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.4281"
                        y3="-0.8591"
                        z3="-0.3494"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.4654"
                        y3="-0.9661"
                        z3="-0.2922"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-8.1600"
                        y3="0.7287"
                        z3="0.5937"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.1639"
                        y3="0.9580"
                        z3="0.1220"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.8716"
                        y3="1.9977"
                        z3="0.0924"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.6496"
                        y3="2.2432"
                        z3="0.3355"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.2524"
                        y3="-0.2228"
                        z3="-0.2219"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.2000"
                        y3="-0.2805"
                        z3="-0.1941"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.0206"
                        y3="-0.9075"
                        z3="-0.3200"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.5617"
                        y3="-2.2176"
                        z3="1.5176"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.8845"
                        y3="-2.4177"
                        z3="1.1503"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.5117"
                        y3="-2.7751"
                        z3="-1.0793"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.1943"
                        y3="-2.3778"
                        z3="-1.0854"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.4306"
                        y3="-1.2337"
                        z3="1.0554"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.7501"
                        y3="-1.1111"
                        z3="-0.2309"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.3685"
                        y3="3.3155"
                        z3="-0.7386"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8788"
                        y3="3.4565"
                        z3="0.5184"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.4699"
                        y3="-3.0426"
                        z3="-1.2359"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.1801"
                        y3="-2.8496"
                        z3="-0.8425"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.2285"
                        y3="-4.1142"
                        z3="-0.0457"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.2313"
                        y3="-2.6142"
                        z3="1.4338"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.5109"
                        y3="-3.0100"
                        z3="1.3957"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.6819"
                        y3="-4.0834"
                        z3="0.6176"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.4231"
                        y3="-1.9315"
                        z3="-0.5258"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.4315"
                        y3="-2.0371"
                        z3="-0.4721"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.1684"
                        y3="0.4997"
                        z3="0.9283"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.2401"
                        y3="0.8058"
                        z3="0.1132"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.6588"
                        y3="2.7458"
                        z3="0.0432"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.3299"
                        y3="3.0764"
                        z3="0.4889"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.2080"
                        y3="0.8442"
                        z3="-0.0200"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.1592"
                        y3="0.7875"
                        z3="-0.0113"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.0077"
                        y3="-1.9791"
                        z3="-0.5054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
               </bondArray>
               <formula concise="C 23 H 23 N 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.3894999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,7,8,27,25,26,21,22,23,24,13,14,15,16,19,20,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV: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/rA:50SSNNC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s11;s12;s7;s8;s9;s10;s13;s14;s15s21;s16s22;s19;s20;s25s26;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/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-5422.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=000010579.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000010579</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">9 11 10 12 5 7 9 6 8 10 11 13 12 14 17 28 29 18 30 31 19 20 15 16 21 32 22 33 23 34 24 35 36 37 38 39 40 41 25 42 26 43 23 44 24 45 46 47 27 48 27 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.6951 1.7271 1.7878 1.7918 1.3766 1.4479 1.2991 1.4081 1.4502 1.3963 1.3893 1.4021 1.4132 1.3917 1.5168 1.0951 1.0964 1.4943 1.0969 1.096 1.4332 1.3422 1.4019 1.3881 1.3984 1.0848 1.3991 1.0848 1.3995 1.0853 1.3935 1.0851 1.094 1.0946 1.0943 1.0949 1.0955 1.0948 1.3429 1.0868 1.4425 1.0865 1.3946 1.0869 1.4007 1.0869 1.0871 1.0865 1.4488 1.0868 1.3416 1.0843 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 10 5 5 7 6 6 8 3 3 11 4 4 12 3 3 3 17 17 28 4 4 4 18 18 30 1 1 3 2 2 4 1 1 5 2 2 6 5 5 21 6 6 22 11 11 23 12 12 24 7 7 7 36 36 37 8 8 8 39 39 40 9 9 25 10 10 26 13 13 23 14 14 24 15 15 21 16 16 22 19 19 27 20 20 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 12 7 9 9 8 10 10 11 13 13 12 14 14 17 28 29 28 29 29 18 30 31 30 31 31 3 19 19 4 20 20 5 15 15 6 16 16 21 32 32 22 33 33 23 34 34 24 35 35 36 37 38 37 38 38 39 40 41 40 41 41 25 42 42 26 43 43 23 44 44 24 45 45 21 46 46 22 47 47 27 48 48 27 49 49 26 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">91.1849 88.4802 122.5892 114.0215 123.3892 120.0682 111.8372 128.0945 112.7655 126.3129 120.9216 113.7804 127.3243 118.8953 111.3528 110.4418 110.5019 110.1511 110.0187 104.1455 111.3221 109.7273 111.956 108.7111 110.7662 104.0684 113.1261 121.7875 125.0863 113.9222 117.9178 128.1599 108.9019 129.9601 121.138 111.9799 125.9245 122.0957 118.1306 123.0123 118.8545 119.4235 122.1935 118.3811 117.8479 121.4695 120.6826 118.3213 121.4664 120.2123 111.5549 111.0415 110.3298 107.5364 108.1523 108.0909 111.7955 111.4563 110.5297 107.4385 107.7071 107.7264 123.7904 117.5834 118.6147 123.1868 119.9169 116.8959 120.8341 119.5446 119.6211 120.8117 119.6322 119.556 121.1278 119.3527 119.5195 120.4526 119.8612 119.6862 122.6091 121.2367 116.146 122.8634 120.8373 116.2993 123.0383 117.0141 119.9475</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">11 11 9 9 12 12 10 10 7 7 9 9 5 5 5 9 9 9 5 5 7 7 8 8 10 10 6 6 6 10 10 10 6 6 8 8 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 3 3 2 2 4 4 1 1 5 5 2 2 6 6 5 5 32 32 6 6 33 33 11 11 34 34 12 12 35 35 9 9 42 42 10 10 43 43 13 13 44 44 14 14 45 45 19 19 48 48 20 20 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">9 9 11 11 10 10 12 12 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">3 19 5 15 4 20 6 16 11 13 11 13 17 28 29 17 28 29 1 19 1 19 12 14 12 14 18 30 31 18 30 31 2 20 2 20 1 15 1 15 21 32 21 32 2 16 2 16 22 33 22 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 25 42 25 42 26 43 26 43 23 34 23 34 24 35 24 35 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 27 48 27 48 27 49 27 49 15 46 15 46 16 47 16 47 26 50 26 50 25 50 25 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-0.0105 -179.9358 0.0102 -179.9963 0.0463 -179.9594 -0.0128 179.9989 179.9827 -0.0248 0.0004 179.9929 90.0029 -32.7122 -147.409 -90.0165 147.2684 32.5716 0.0077 179.9301 -179.9744 -0.052 179.9516 -0.0435 0.0579 -179.9373 88.6331 -150.982 -35.9586 -91.4922 28.8926 143.916 -0.0681 179.9383 -179.9513 0.0552 -0.008 179.9978 179.9991 0.0048 -179.9921 -0.5929 -0.0002 179.399 -0.0228 179.966 179.9728 -0.0384 -179.9844 -0.4927 0.0206 179.5123 59.2649 -60.6738 179.5018 -177.8531 62.2081 -57.6162 -63.6007 176.4606 56.6362 -61.5168 58.745 178.5144 177.5013 -62.2368 57.5325 63.7413 -175.9968 -56.2275 32.0529 -149.2024 -147.8632 30.8815 0.0085 -179.727 -179.9981 0.2663 179.9979 0.0128 -0.0092 -179.9944 -179.9866 0.0138 0.0262 -179.9733 0.0002 179.8593 -179.4246 0.4345 0.0077 179.8811 -179.5034 0.37 0.0092 -179.9646 179.9945 0.0207 0.0031 -179.9784 -179.9973 0.0211 179.1992 0.2797 0.4666 -178.4529 179.9959 -0.0096 -0.2611 179.7334 -0.0049 179.9688 -179.8638 0.1099 -0.0201 179.9615 -179.8936 0.088 179.9971 0.0431 -1.0321 179.0139 179.9873 -0.06 -0.0074 179.9452</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">278</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 23436 NPrTT= 117037 LenC2= 16142 LenP2D= 48147.</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= 332 RedAO= T EigKep= 6.43D-04 NBF= 332</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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 9 out of a maximum of 278</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00400 0.00556 0.00839 0.00919 0.01080 0.01367 0.01461 0.01530 0.01644 0.01728 0.01748 0.01912 0.01930 0.01965 0.01993 0.02001 0.02078 0.02082 0.02086 0.02092 0.02100 0.02122 0.02125 0.02130 0.02142 0.02144 0.02151 0.02154 0.02158 0.02178 0.02190 0.02201 0.02240 0.02285 0.02376 0.02424 0.02810 0.02868 0.02949 0.04287 0.04445 0.05436 0.05572 0.05592 0.05769 0.05783 0.05968 0.09686 0.09771 0.12748 0.12943 0.15694 0.15814 0.15965 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16013 0.16021 0.16060 0.16079 0.16219 0.21503 0.21931 0.21970 0.21998 0.22000 0.22015 0.22050 0.22156 0.22394 0.22584 0.22624 0.24232 0.24595 0.24851 0.24917 0.24986 0.25018 0.25049 0.25242 0.26218 0.26601 0.27194 0.28470 0.28775 0.30937 0.32605 0.33254 0.34096 0.34145 0.34196 0.34203 0.34253 0.34262 0.34279 0.34320 0.34368 0.34470 0.35078 0.35155 0.35170 0.35179 0.35193 0.35215 0.35232 0.35350 0.35373 0.35416 0.35432 0.35461 0.35685 0.37841 0.38355 0.38614 0.39083 0.40129 0.40731 0.41268 0.41674 0.42579 0.43145 0.44396 0.45394 0.45554 0.45874 0.45975 0.46391 0.46682 0.47063 0.47475 0.49124 0.55382 0.56775 0.57947 0.63711</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.21592137D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00113231 0.00000057</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000042 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="268">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000093 0.000014 0.004492 0.001132</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">-2.188850e-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">9 11 10 12 5 7 9 6 8 10 11 13 12 14 17 28 29 18 30 31 19 20 15 16 21 32 22 33 23 34 24 35 36 37 38 39 40 41 25 42 26 43 23 44 24 45 46 47 27 48 27 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.8195 1.8194 1.8195 1.8196 1.4195 1.4878 1.3844 1.4195 1.4878 1.3846 1.4201 1.4133 1.4201 1.4132 1.5419 1.1028 1.1025 1.5418 1.1026 1.1028 1.4086 1.4084 1.4037 1.4036 1.4108 1.0935 1.4108 1.0935 1.4144 1.0937 1.4145 1.0937 1.1036 1.1034 1.104 1.1035 1.1036 1.104 1.41 1.0958 1.4102 1.0958 1.4175 1.0943 1.4175 1.0942 1.0939 1.094 1.4109 1.1016 1.4107 1.1016 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 10 5 5 7 6 6 8 3 3 11 4 4 12 3 3 3 17 17 28 4 4 4 18 18 30 1 1 3 2 2 4 1 1 5 2 2 6 5 5 21 6 6 22 11 11 23 12 12 24 7 7 7 36 36 37 8 8 8 39 39 40 9 9 25 10 10 26 13 13 23 14 14 24 15 15 21 16 16 22 19 19 27 20 20 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 12 7 9 9 8 10 10 11 13 13 12 14 14 17 28 29 28 29 29 18 30 31 30 31 31 3 19 19 4 20 20 5 15 15 6 16 16 21 32 32 22 33 33 23 34 34 24 35 35 36 37 38 37 38 38 39 40 41 40 41 41 25 42 42 26 43 43 23 44 44 24 45 45 21 46 46 22 47 47 27 48 48 27 49 49 26 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">89.8086 89.8091 121.6795 115.5547 122.7269 121.708 115.5545 122.7013 112.8296 127.195 119.9751 112.8337 127.1783 119.9875 112.521 107.3058 108.2007 110.9678 111.2 106.3655 112.5592 108.188 107.3019 111.2097 110.9452 106.3537 110.8551 122.9883 126.156 110.8516 123.0062 126.1418 110.9205 127.1303 121.9489 110.9201 127.1363 121.9432 118.3469 121.6056 120.0467 118.3432 121.589 120.0669 117.8913 121.3739 120.7348 117.8859 121.3846 120.7295 111.3799 111.2953 109.6853 108.0994 108.2047 108.0623 111.3138 111.4092 109.6684 108.0943 108.0459 108.1935 124.3215 117.8668 117.8096 124.3155 117.8797 117.8028 121.2374 119.1771 119.5853 121.2296 119.1841 119.5862 120.5984 119.4884 119.9129 120.6083 119.4837 119.9078 124.7833 118.3682 116.8485 124.7996 118.3458 116.8546 122.4552 118.7608 118.784</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">11 11 9 9 12 12 10 10 7 7 9 9 5 5 5 9 9 9 5 5 7 7 8 8 10 10 6 6 6 10 10 10 6 6 8 8 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 3 3 2 2 4 4 1 1 5 5 2 2 6 6 5 5 32 32 6 6 33 33 11 11 34 34 12 12 35 35 9 9 42 42 10 10 43 43 13 13 44 44 14 14 45 45 19 19 48 48 20 20 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">9 9 11 11 10 10 12 12 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">3 19 5 15 4 20 6 16 11 13 11 13 17 28 29 17 28 29 1 19 1 19 12 14 12 14 18 30 31 18 30 31 2 20 2 20 1 15 1 15 21 32 21 32 2 16 2 16 22 33 22 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 25 42 25 42 26 43 26 43 23 34 23 34 24 35 24 35 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 27 48 27 48 27 49 27 49 15 46 15 46 16 47 16 47 26 50 26 50 25 50 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-1.0848 178.6582 0.0674 -179.7088 -1.0555 178.7183 0.0398 -179.7443 -179.6788 0.5614 -1.8881 178.3522 88.8474 -33.4929 -147.8934 -88.7833 148.8764 34.476 1.8974 -177.8357 179.6626 -0.0705 -179.7532 0.4943 -1.885 178.3625 89.1158 -147.5962 -33.2176 -88.5986 34.6894 149.068 1.8729 -177.8922 179.7177 -0.0474 0.9538 -179.2564 -179.2671 0.5227 179.2812 -1.0542 -0.4632 179.2014 0.9737 -179.2292 -179.254 0.5431 179.2432 -1.112 -0.4934 179.1513 60.9192 -59.7895 -179.3195 -178.8314 60.4599 -59.0702 -60.6484 178.6429 59.1128 -59.8483 60.8867 -179.3585 178.5663 -60.6987 59.0561 60.4064 -178.8586 -59.1038 1.7907 -177.6711 -178.5067 2.0315 1.7421 -177.7248 -178.5196 2.0135 179.5394 -0.3989 -0.2142 179.8475 179.551 -0.4044 -0.2113 179.8333 0.1216 179.9801 -179.5484 0.3101 0.1393 179.9898 -179.5111 0.3395 -0.1357 -179.9469 179.803 -0.0082 -0.1516 -179.9665 179.8042 -0.0107 -179.9056 0.0221 -0.4435 179.4842 -179.8306 0.1114 -0.3634 179.5786 0.1822 -180.0074 -179.6757 0.1347 0.1878 -179.998 -179.6622 0.152 179.7801 -0.226 -0.1486 179.8453 179.7708 -0.2232 -0.172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.9279"
                                 y3="1.3987"
                                 z3="-0.7232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="3.6422" y3="1.4166" z3="0.1351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.7827"
                                 y3="-0.7609"
                                 z3="0.2236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.9272"
                                 y3="-0.9020"
                                 z3="-0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.8788"
                                 y3="0.0719"
                                 z3="0.2263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.9322"
                                 y3="0.0676"
                                 z3="-0.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.8404"
                                 y3="-2.1275"
                                 z3="0.6986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.2875"
                                 y3="-2.2872"
                                 z3="-0.4765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.7014"
                                 y3="-0.2104"
                                 z3="-0.2406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.6489"
                                 y3="-0.3454"
                                 z3="-0.1674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.5941"
                                 y3="1.3369"
                                 z3="-0.2727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.4333"
                                 y3="1.3720"
                                 z3="0.1537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.1686"
                                 y3="-0.2546"
                                 z3="0.6688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.3095"
                                 y3="-0.1318"
                                 z3="-0.0773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.5849"
                                 y3="2.3257"
                                 z3="-0.3497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.2730"
                                 y3="2.4592"
                                 z3="0.3527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.1982"
                                 y3="-3.0866"
                                 z3="-0.4207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.4359"
                                 y3="-3.0340"
                                 z3="0.8093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.4281"
                                 y3="-0.8591"
                                 z3="-0.3494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.4654"
                                 y3="-0.9661"
                                 z3="-0.2922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.1600"
                                 y3="0.7287"
                                 z3="0.5937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.1639"
                                 y3="0.9580"
                                 z3="0.1220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.8716"
                                 y3="1.9977"
                                 z3="0.0924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.6496"
                                 y3="2.2432"
                                 z3="0.3355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.2524"
                                 y3="-0.2228"
                                 z3="-0.2219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.2000"
                                 y3="-0.2805"
                                 z3="-0.1941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.0206"
                                 y3="-0.9075"
                                 z3="-0.3200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.5617"
                                 y3="-2.2176"
                                 z3="1.5176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.8845"
                                 y3="-2.4177"
                                 z3="1.1503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.5117"
                                 y3="-2.7751"
                                 z3="-1.0793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.1943"
                                 y3="-2.3778"
                                 z3="-1.0854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.4306"
                                 y3="-1.2337"
                                 z3="1.0554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.7501"
                                 y3="-1.1111"
                                 z3="-0.2309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.3685"
                                 y3="3.3155"
                                 z3="-0.7386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.8788"
                                 y3="3.4565"
                                 z3="0.5184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.4699"
                                 y3="-3.0426"
                                 z3="-1.2359">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.1801"
                                 y3="-2.8496"
                                 z3="-0.8425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.2285"
                                 y3="-4.1142"
                                 z3="-0.0457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.2313"
                                 y3="-2.6142"
                                 z3="1.4338">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.5109"
                                 y3="-3.0100"
                                 z3="1.3957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.6819"
                                 y3="-4.0834"
                                 z3="0.6176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.4231"
                                 y3="-1.9315"
                                 z3="-0.5258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.4315"
                                 y3="-2.0371"
                                 z3="-0.4721">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.1684"
                                 y3="0.4997"
                                 z3="0.9283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.2401"
                                 y3="0.8058"
                                 z3="0.1132">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.6588"
                                 y3="2.7458"
                                 z3="0.0432">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.3299"
                                 y3="3.0764"
                                 z3="0.4889">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.2080"
                                 y3="0.8442"
                                 z3="-0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.1592"
                                 y3="0.7875"
                                 z3="-0.0113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.0077"
                                 y3="-1.9791"
                                 z3="-0.5054">
                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 23 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.3894999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,7,8,27,25,26,21,22,23,24,13,14,15,16,19,20,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV: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/rA:50SSNNC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s11;s12;s7;s8;s9;s10;s13;s14;s15s21;s16s22;s19;s20;s25s26;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.952597 3.783303 4.895004 0.000000 4.482610 11.831122 3.709722 13.214930 2.402133 14.122961 4.380482 13.823033 4.632179 11.882049 2.775680 13.615625 1.398354 15.507938 2.433383 14.538370 4.935360 14.108611 6.022061 10.796124 0.000000 12.129312 4.544915 13.060605 3.750893 14.071015 2.409857 13.377765 4.377579 11.928201 4.708272 13.768875 2.761988 15.390092 1.399065 14.819589 2.425351 13.971365 4.883690 10.757069 6.028816 16.332323 0.000000 4.071458 11.528534 4.143476 13.127459 2.774507 13.938947 5.154893 13.850846 4.730451 11.759232 2.399367 13.319746 2.428848 15.330667 1.399512 14.154520 5.767187 14.245052 6.163456 10.760372 1.394574 16.069198 0.000000 11.656437 4.096667 12.790591 4.199838 13.701973 2.800225 13.237634 5.173334 11.627435 4.791593 13.288599 2.388310 15.030940 2.434481 14.251221 1.393549 13.929988 5.742281 10.566617 6.129400 15.884075 1.400652 15.525045 0.000000 3.168417 5.174185 3.598755 6.216850 4.657393 7.192229 4.165207 6.862715 2.449103 4.903136 4.613632 6.883534 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="332">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.1089 -3.1799 0.4992</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0384</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.4359 -132.6078 -177.2374</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9853 -6.3600 -0.2084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">112.2390 -33.8047 -78.4343 -3.9853 -6.3600 -0.2084</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-181.4619 -25.9118 10.6436 -8.7190 1.4617 58.8749 -17.0817 -17.9970 1.0295 43.6134</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18608.8600 -2463.6645 -420.3719 -327.6827 -528.0710 10.3009 17.9757 -91.8616 11.1382 -4055.0949 -5166.1435 -542.7210 -15.3811 22.1606 3.4966</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.842762"
                                 y3="1.499313"
                                 z3="0.147453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.848485"
                                 y3="1.590086"
                                 z3="-0.097854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.948592"
                                 y3="-0.903802"
                                 z3="0.298768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.012726"
                                 y3="-0.788505"
                                 z3="-0.188717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-6.051096"
                                 y3="-0.009835"
                                 z3="0.280572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.093099"
                                 y3="0.132293"
                                 z3="-0.193204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.139051"
                                 y3="-2.378167"
                                 z3="0.358239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.238385"
                                 y3="-2.25893"
                                 z3="-0.212385">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.69951"
                                 y3="-0.313458"
                                 z3="0.209565">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.749384"
                                 y3="-0.226665"
                                 z3="-0.114594">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.654929"
                                 y3="1.352325"
                                 z3="0.215054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="5.663889"
                                 y3="1.485579"
                                 z3="-0.162281">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.423389"
                                 y3="-0.344736"
                                 z3="0.324614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.473069"
                                 y3="-0.170419"
                                 z3="-0.228867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.590898"
                                 y3="2.398324"
                                 z3="0.202793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.574196"
                                 y3="2.553911"
                                 z3="-0.177133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.263932"
                                 y3="-3.014416"
                                 z3="-1.040677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.372306"
                                 y3="-2.859625"
                                 z3="1.201258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.463244"
                                 y3="-0.987096"
                                 z3="0.16436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.530149"
                                 y3="-0.929112"
                                 z3="-0.053475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.369156"
                                 y3="0.702094"
                                 z3="0.311704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.393227"
                                 y3="0.898971"
                                 z3="-0.243324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.963087"
                                 y3="2.05899"
                                 z3="0.253507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.954254"
                                 y3="2.246619"
                                 z3="-0.219855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.209551"
                                 y3="-0.34466"
                                 z3="0.10353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.260943"
                                 y3="-0.316218"
                                 z3="-0.008738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.033993"
                                 y3="-1.009387"
                                 z3="0.056003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.043294"
                                 y3="-2.568123"
                                 z3="0.960328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.295182"
                                 y3="-2.812043"
                                 z3="0.919689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.407662"
                                 y3="-2.725718"
                                 z3="-0.767097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.149582"
                                 y3="-2.441403"
                                 z3="-0.806216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.758501"
                                 y3="-1.384956"
                                 z3="0.362367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.8329"
                                 y3="-1.20296"
                                 z3="-0.239383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.275193"
                                 y3="3.444373"
                                 z3="0.154617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.233396"
                                 y3="3.592956"
                                 z3="-0.155755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.353881"
                                 y3="-2.846124"
                                 z3="-1.641898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.122678"
                                 y3="-2.59851"
                                 z3="-1.594865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.415427"
                                 y3="-4.103511"
                                 z3="-0.941715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.219154"
                                 y3="-2.411684"
                                 z3="1.748816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.456399"
                                 y3="-2.699014"
                                 z3="1.795647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.549307"
                                 y3="-3.946912"
                                 z3="1.127757">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.476555"
                                 y3="-2.082837"
                                 z3="0.16821">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.570132"
                                 y3="-2.023962"
                                 z3="-0.03075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.435366"
                                 y3="0.458194"
                                 z3="0.345038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.465051"
                                 y3="0.680295"
                                 z3="-0.270734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.714976"
                                 y3="2.853531"
                                 z3="0.244451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.686658"
                                 y3="3.05913"
                                 z3="-0.23174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.185835"
                                 y3="0.756623"
                                 z3="0.090438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.210644"
                                 y3="0.78416"
                                 z3="-0.023971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.047095"
                                 y3="-2.108477"
                                 z3="0.070052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 23 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.3894999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,7,8,27,25,26,21,22,23,24,13,14,15,16,19,20,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV: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/rA:50SSNNC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s11;s12;s7;s8;s9;s10;s13;s14;s15s21;s16s22;s19;s20;s25s26;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.338638 8.128392 3.657745 4.998479 0.000000 4.598998 12.256713 3.778799 13.473940 2.425121 14.482279 4.463602 13.935835 4.779892 12.161551 2.792700 14.062889 1.410849 15.875440 2.459931 15.065588 5.028299 14.223394 6.144499 11.026742 0.000000 12.256938 4.599291 13.473974 3.778670 14.482364 2.425056 13.936429 4.463891 12.161800 4.780053 14.062941 2.792841 15.875600 1.410849 15.065559 2.460098 14.229137 5.033868 11.026623 6.144397 16.772724 0.000000 4.159515 11.826096 4.226980 13.291934 2.817175 14.194649 5.260657 13.897494 4.879398 11.939083 2.414218 13.645371 2.464596 15.603777 1.414433 14.552078 5.890653 14.245130 6.287675 10.914714 1.417550 16.404922 0.000000 11.826368 4.159719 13.292011 4.226764 14.194783 2.816911 13.898110 5.260796 11.939373 4.879462 13.645467 2.414181 15.603957 2.464487 14.552083 1.414502 14.250357 5.895740 10.914615 6.287597 16.404933 1.417534 15.925483 0.000000 3.214959 5.419181 3.785655 6.244929 4.856338 7.324222 4.431816 6.733506 2.492411 4.965132 4.759577 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5.789114 13.210523 3.886910 15.142667 2.166372 16.929846 3.446060 16.154589 5.601793 15.198954 7.122639 12.052260 1.094258 17.843743 2.176817 17.490467 8.268430 10.730139 9.586766 4.587301 6.119327 14.247932 15.894139 2.491863 17.357822 4.352035 15.987108 6.378708 4.907195 6.214885 15.977196 14.319685 15.638351 7.410341 12.265166 0.000000 13.339549 5.692401 14.511609 4.689062 15.541270 3.417072 14.934175 5.148510 13.210750 5.789284 15.142701 3.887040 16.929989 2.166440 16.154547 3.446193 15.204823 5.607883 12.052126 7.122518 17.843729 1.094248 17.490444 2.176803 10.730226 8.268560 9.586795 15.892656 14.246317 6.117556 4.585202 17.358480 2.492298 15.986756 4.352059 14.327547 15.983779 15.644924 4.916783 6.385629 6.220923 12.264971 7.410162 18.911750 0.000000 5.057844 12.631469 5.320352 14.209217 3.911064 15.062395 6.338047 14.867489 5.931773 12.844329 3.408573 14.449514 3.450150 16.474862 2.172706 15.297917 6.927774 15.231781 7.337641 11.868023 2.180091 17.226399 1.093944 16.686736 8.159637 10.470452 9.565673 6.086435 7.217288 14.295274 15.814402 4.346668 17.044688 2.511912 14.971998 7.420480 6.310930 7.790664 15.906409 14.377833 15.827066 7.955591 12.297127 2.503341 18.316707 0.000000 12.631832 5.058057 14.209374 5.320143 15.062617 3.910807 14.868170 6.338196 12.844698 5.931850 14.449703 3.408522 16.475116 3.450042 15.298013 2.172723 15.236840 6.933258 11.867989 7.337606 17.226484 2.180027 16.686814 1.093952 10.470585 8.159899 9.565785 15.813238 14.294217 7.215323 6.084623 17.045413 4.346765 14.971796 2.511820 14.384583 15.911739 15.832760 6.319887 7.427087 7.795886 12.297036 7.955508 18.316803 2.503252 17.409362 0.000000 2.759365 5.106319 4.118100 6.394335 4.928932 7.311164 5.052379 7.103230 2.734562 5.036396 4.510342 6.893037 6.338368 8.714241 5.650001 7.969939 5.668423 7.571024 2.162821 4.083008 7.186934 9.585932 6.903179 9.265938 1.101617 2.673490 2.146615 5.950256 4.805317 6.644492 8.052311 6.918109 9.235060 5.755839 7.946722 5.100714 6.202385 6.525005 8.223276 6.832568 8.280182 3.120022 4.674787 8.258852 10.657282 7.817205 10.142557 0.000000 5.106636 2.759199 6.394494 4.117797 7.311364 4.928685 7.103873 5.051594 5.036756 2.734078 6.893187 4.510267 8.714496 6.338074 7.970006 5.650059 7.575156 5.665492 4.082924 2.162699 9.586030 7.186849 9.266041 6.903147 2.673543 1.101633 2.146558 8.051475 6.643590 4.805456 5.950570 9.235793 6.917321 7.946470 5.756278 6.838171 8.227258 8.284709 6.200111 5.096905 6.521773 4.674616 3.119904 10.657389 8.258749 10.142596 7.817253 2.399366 0.000000 5.305952 5.306423 5.143972 5.144587 6.452640 6.453256 5.201144 5.201143 4.156755 4.157193 6.671676 6.672300 7.680086 7.680528 8.024453 8.025086 5.501041 5.495609 2.751035 2.751675 8.876429 8.876985 9.031305 9.031837 2.165948 2.166062 1.099259 6.172253 4.480208 4.482894 6.174061 7.844505 7.844391 8.415024 8.415916 4.779486 6.409227 5.902795 6.403475 4.771622 5.896856 2.525689 2.526464 9.827537 9.828086 10.071039 10.071608 3.119188 3.119300 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4701185 0.0435018 0.0401806</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= 302 302 302 302 302 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 23436 NPrTT= 117037 LenC2= 15893 LenP2D= 47335.</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= 332 RedAO= T EigKep= 7.11D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 303 303 303 304 304 MxSgAt= 50 MxSgA2= 50.</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">-1793.50486251925</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1793.54993684606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045074326814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1790.46369060594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.086246240127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1793.62547426343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.161783657495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1793.35426914285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.271205120585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.06472338121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.710454238367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.09465017586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029926794646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10350523194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008855056076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10538703882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001881806884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10623530118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000848262363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10654018853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304887345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10657643889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036250362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10658240932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005970427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10663638167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053972355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10664409231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007710636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10663964121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004451093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10664461765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004976433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10664490920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10664491410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10664491445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10664491448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.10664491446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1794.10664491</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.788970295874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.049670428076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.034993661062e+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=      353306 IEndB=      353306 NGot=   402653184 MDV=   402427075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402427075 LenY=   402316410</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">-2.01001181e+00 -1.25105153e+00 1.96415380e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034744329 0.060978349 -0.029578101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004715167 0.011863908 0.002336693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037728034 -0.030984525 0.023005772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001972798 0.031414910 -0.003843827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038680064 -0.010711008 0.010742338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001903950 0.005376608 0.001676516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001538011 -0.019416268 0.011923398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014554157 -0.011789350 -0.016059216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081696757 -0.019857563 -0.012876095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030859047 0.001384036 0.000494957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028230873 0.017418893 0.003921359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001013734 0.002363620 0.000588877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006851873 -0.002401213 0.001633747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012175802 -0.009119839 -0.000824925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005636556 0.002882877 -0.001757214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006134529 0.007895011 0.001269170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003857657 -0.005516560 -0.005981763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004130430 -0.012230606 0.020140959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045740425 -0.015963466 -0.000472572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053801574 -0.015956475 -0.003228519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005346020 -0.011173184 0.005571092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006055754 -0.000574394 -0.000243210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003257143 0.015600732 -0.004585929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012405851 0.006239943 0.001185754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060831843 0.004069337 -0.003328835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050565856 -0.000191352 0.001137703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060324952 -0.009727083 -0.003382592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005350542 0.004174112 0.002673728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006485045 0.003592366 -0.000197762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006122083 0.000866249 -0.004155042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004792113 0.007610572 -0.002289715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001050927 -0.005891337 0.001587189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000702552 -0.006568673 -0.001017332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001475372 0.005212685 -0.001992746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003060874 0.005339114 0.000801458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004525534 -0.000637226 -0.004895558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005664198 0.000102499 -0.002707459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300119 -0.005425751 0.001661413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004438171 0.001823797 0.003741256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004700581 -0.000294350 0.003163531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001707404 -0.006131136 -0.000585573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001221394 -0.006487915 0.001808817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000548454 -0.006400290 -0.000999128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004344746 -0.001451420 0.001699844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004738548 -0.001439845 -0.000208159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003104865 0.003730059 -0.000654325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934032 0.004271732 0.000800124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781757 0.009196362 0.001812677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004931396 0.010478263 0.001989132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000566565 -0.007545206 -0.001501907</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081696757</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016434080</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">-1794.15641663868</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15643142773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014789050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15643095782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000469911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15643147146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000513641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15643150969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15643152449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15643152602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15643152607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15643152609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1794.15643153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.786879479586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.950469123811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.986859235811e+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=      353306 IEndB=      353306 NGot=   402653184 MDV=   402427075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402427075 LenY=   402316410</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="332">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="332">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="332">-88.230631 -88.230598 -14.180923 -14.180857 -10.098302 -10.098251 -10.065744 -10.065703 -10.054094 -10.054055 -10.050317 -10.050286 -10.027075 -10.027058 -10.018417 -10.018379 -10.016345 -10.016299 -10.015998 -10.015969 -10.009356 -10.008110 -10.008078 -10.006391 -10.006353 -9.992092 -9.992074 -7.832113 -7.832074 -5.854559 -5.854522 -5.849928 -5.849891 -5.842211 -5.842173 -1.032331 -1.032217 -0.893715 -0.893665 -0.874358 -0.870135 -0.848645 -0.828171 -0.807238 -0.801842 -0.796473 -0.781000 -0.774541 -0.765315 -0.739561 -0.704061 -0.696930 -0.695238 -0.674954 -0.654618 -0.650111 -0.643418 -0.620579 -0.611528 -0.607063 -0.576202 -0.576045 -0.575069 -0.558895 -0.545258 -0.533751 -0.521452 -0.519862 -0.516288 -0.515591 -0.506975 -0.506467 -0.503270 -0.492176 -0.488449 -0.486530 -0.470951 -0.467026 -0.458014 -0.455973 -0.454270 -0.448623 -0.443979 -0.436070 -0.430580 -0.425032 -0.424672 -0.423702 -0.422156 -0.419252 -0.415722 -0.413927 -0.407867 -0.406405 -0.396115 -0.376661 -0.374878 -0.362017 -0.337394 -0.316995 -0.316829 -0.310654 -0.266469 -0.213316 -0.152104 -0.141129 -0.140313 -0.129562 -0.126923 -0.126304 -0.121309 -0.083842 -0.075429 -0.072705 -0.063982 -0.028120 -0.028068 -0.009610 -0.006935 -0.004310 -0.003286 0.002208 0.010257 0.011026 0.012889 0.015830 0.024378 0.024515 0.035655 0.036856 0.043460 0.044893 0.050894 0.053140 0.054175 0.056461 0.062151 0.065691 0.065809 0.074218 0.078001 0.083947 0.089681 0.091595 0.105379 0.108391 0.118982 0.119161 0.127967 0.133633 0.142003 0.142192 0.146273 0.149106 0.150371 0.155717 0.158153 0.164141 0.169138 0.170332 0.173834 0.174571 0.183854 0.186122 0.191045 0.195293 0.198686 0.201687 0.204251 0.211167 0.214634 0.225973 0.228348 0.229630 0.241370 0.242266 0.249014 0.251288 0.256026 0.256302 0.262361 0.264930 0.267349 0.272886 0.275748 0.278272 0.280158 0.282531 0.287420 0.289038 0.296859 0.298383 0.300776 0.304560 0.307316 0.310571 0.312999 0.317074 0.317245 0.319962 0.326105 0.328370 0.333046 0.336992 0.344581 0.345952 0.350428 0.366995 0.370346 0.390067 0.391559 0.401388 0.405220 0.407486 0.412448 0.416003 0.418267 0.424152 0.444743 0.448691 0.460124 0.477991 0.479244 0.496683 0.503466 0.504781 0.514990 0.515557 0.517856 0.523879 0.526252 0.528344 0.547510 0.564397 0.576565 0.587198 0.589581 0.592666 0.595486 0.604395 0.627668 0.628677 0.676394 0.681674 0.755177 0.758736 0.772795 0.784178 0.801172 0.812987 0.820944 0.828861 0.837471 0.845902 0.850835 0.860596 0.860654 0.881278 0.883772 0.891331 0.895002 0.910109 0.914747 0.915393 0.934548 0.946065 0.957588 0.965913 0.974323 0.982873 0.985414 0.989180 0.997036 1.008533 1.014543 1.024978 1.026501 1.033758 1.061403 1.063118 1.086124 1.088270 1.129682 1.135092 1.173079 1.190596 1.192285 1.201847 1.208597 1.234753 1.273504 1.282236 1.300926 1.370495 1.371790 1.454735 1.474706 4.983946 4.984834 5.023516 5.023671 5.150034 5.160964 7.430000 7.473834 22.173312 22.209789 22.269226 22.334441 22.390377 22.413978 22.414101 22.440455 22.440533 22.465960 22.470858 22.478595 22.518239 22.518434 22.548095 22.548492 22.573905 22.574591 22.593384 22.658448 22.665571 22.673532 22.674588 31.418763 31.421577 191.709228 191.759903</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="332">121.095634 121.095637 22.045036 22.045044 15.955571 15.955868 15.954417 15.954418 15.958435 15.958436 15.952868 15.952871 15.954906 15.954910 15.953876 15.953931 15.954570 15.954569 15.955112 15.955120 15.954592 15.955788 15.955790 15.956034 15.956036 15.956898 15.956899 18.392291 18.392295 17.453523 17.453531 17.459438 17.459445 17.472077 17.472085 1.850143 1.850190 1.640226 1.639975 1.710610 1.773755 1.621990 1.570758 1.612459 1.662121 1.672720 1.684370 1.748552 1.836211 1.794699 1.743898 1.519359 1.473372 1.636304 1.577358 1.527283 1.572621 1.527086 1.158928 1.503515 1.278581 1.344340 1.378623 1.539169 1.350356 1.327568 1.262363 1.254328 1.235957 1.116569 1.296327 1.404919 1.365417 1.345576 1.215412 1.350989 1.458083 1.608771 1.546792 1.278276 1.185710 1.446047 1.205273 1.215727 1.025203 1.478928 1.163031 1.323574 1.465636 1.360695 1.104360 1.116456 1.616822 1.616244 1.147135 1.513544 1.536848 1.199486 1.198141 1.446688 1.466194 1.375593 1.557539 1.669526 1.603788 1.466583 1.505308 1.596526 2.063619 2.075772 1.688088 1.685166 2.424467 2.490065 1.282267 1.370249 1.333277 1.586072 1.467720 1.753801 1.836196 1.210655 1.230637 1.275977 1.357126 1.455000 1.265065 1.298648 1.371611 1.208442 1.104778 1.233176 1.472241 1.339477 1.277176 1.551101 1.464194 0.954696 0.936194 1.673221 1.793417 1.711396 1.273309 1.502253 1.323971 1.276269 1.337893 1.610389 1.332592 1.339611 1.350888 1.341923 1.159579 1.196605 1.162716 1.219295 1.322743 1.534180 1.426362 1.540860 1.364797 1.206194 1.321857 1.593505 1.464447 1.346222 1.267298 1.687500 1.411619 1.821133 1.695078 1.698987 1.578373 1.672798 1.447337 1.384486 1.612086 1.507509 1.715544 1.673807 1.730733 1.787635 1.654917 1.864902 1.800112 1.656370 1.838104 1.786183 2.131544 1.965910 2.052318 1.801305 1.539899 1.870692 1.874053 2.077232 2.160164 1.760985 2.352899 1.914768 2.463727 2.082666 2.267394 1.719571 1.987271 1.646614 1.604737 1.559404 2.622849 1.979649 1.976257 2.286234 2.277644 2.244567 1.970901 1.735398 1.763393 2.241558 2.264078 2.357893 1.776976 2.043216 2.335001 2.339233 2.441011 2.250889 3.208372 3.157163 2.226352 2.330202 2.001305 2.650041 2.594358 1.855192 2.136594 2.271286 2.342039 2.317882 2.358326 2.175126 2.753049 2.705077 2.558995 2.414112 2.781842 2.724811 2.925040 2.919794 2.758954 2.891535 2.956768 2.877908 2.857866 2.822310 2.989381 2.818545 2.866925 2.825977 2.983032 2.940093 2.960011 2.960139 2.956551 2.865952 2.892749 2.837996 2.856883 2.835543 2.863843 2.700816 2.752181 2.728783 2.669693 2.884966 2.663514 2.880138 2.893286 2.692142 2.615826 2.560358 2.816139 2.819718 2.745661 2.786261 2.831748 2.703901 2.712741 2.812391 2.953089 2.973945 2.847714 2.781842 2.820189 2.896578 2.907039 4.021251 4.043373 13.835583 13.835486 13.884656 13.884167 13.868821 13.863401 29.853289 29.880709 57.406493 57.408274 57.407762 57.406041 57.404030 57.407593 57.406965 57.408994 57.409051 57.403273 57.405040 57.403914 57.380621 57.380472 57.395288 57.395448 57.398503 57.398645 57.398755 57.394244 57.388926 57.383681 57.384594 80.070541 80.070261 495.416964 495.472731</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.786879479586D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6590.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T01:18:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.419321 0.267186 -0.095470 -0.171853 0.599742 0.593901 -0.444454 -0.429116 -0.143649 0.008213 -0.410113 -0.366748 -0.351485 -0.348153 -0.269649 -0.284767 -0.659165 -0.659636 -0.245662 -0.316944 -0.219026 -0.232632 -0.223990 -0.238251 -0.192273 -0.147211 -0.210364 0.256564 0.271430 0.241126 0.252880 0.264379 0.256373 0.267459 0.259528 0.235890 0.245354 0.252631 0.244780 0.234869 0.240503 0.261107 0.255744 0.258842 0.249890 0.261195 0.253418 0.244989 0.230633 0.232661</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-10.09825 -10.06574 -10.06570 -10.05409 -10.05406 -10.05032 -10.05029 -10.02708 -10.02706 -10.01842 -10.01838 -10.01634 -10.01630 -10.01600 -10.01597 -10.00936 -10.00811 -10.00808 -10.00639 -10.00635 -9.99209 -9.99207 -7.83211 -7.83207 -5.85456 -5.85452 -5.84993 -5.84989 -5.84221 -5.84217 -1.03233 -1.03222 -0.89371 -0.89366 -0.87436 -0.87014 -0.84865 -0.82817 -0.80724 -0.80184 -0.79647 -0.78100 -0.77454 -0.76531 -0.73956 -0.70406 -0.69693 -0.69524 -0.67495 -0.65462 -0.65011 -0.64342 -0.62058 -0.61153 -0.60706 -0.57620 -0.57604 -0.57507 -0.55890 -0.54526 -0.53375 -0.52145 -0.51986 -0.51629 -0.51559 -0.50698 -0.50647 -0.50327 -0.49218 -0.48845 -0.48653 -0.47095 -0.46703 -0.45801 -0.45597 -0.45427 -0.44862 -0.44398 -0.43607 -0.43058 -0.42503 -0.42467 -0.42370 -0.42216 -0.41925 -0.41572 -0.41393 -0.40787 -0.40640 -0.39612 -0.37666 -0.37488 -0.36202 -0.33739 -0.31699 -0.31683 -0.31065 -0.26647</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.21332 -0.15210 -0.14113 -0.14031 -0.12956 -0.12692 -0.12630 -0.12131 -0.08384 -0.07543 -0.07271 -0.06398 -0.02812 -0.02807 -0.00961 -0.00694 -0.00431 -0.00329 0.00221 0.01026 0.01103 0.01289 0.01583 0.02438 0.02451 0.03566 0.03686 0.04346 0.04489 0.05089 0.05314 0.05417 0.05646 0.06215 0.06569 0.06581 0.07422 0.07800 0.08395 0.08968 0.09160 0.10538 0.10839 0.11898 0.11916 0.12797 0.13363 0.14200 0.14219 0.14627 0.14911 0.15037 0.15572 0.15815 0.16414 0.16914 0.17033 0.17383 0.17457 0.18385 0.18612 0.19105 0.19529 0.19869 0.20169 0.20425 0.21117 0.21463 0.22597 0.22835 0.22963 0.24137 0.24227 0.24901 0.25129 0.25603 0.25630 0.26236 0.26493 0.26735 0.27289 0.27575 0.27827 0.28016 0.28253 0.28742 0.28904 0.29686 0.29838 0.30078 0.30456 0.30732 0.31057 0.31300 0.31707 0.31725 0.31996 0.32611 0.32837 0.33305 0.33699 0.34458 0.34595 0.35043 0.36700 0.37035 0.39007 0.39156 0.40139 0.40522 0.40749 0.41245 0.41600 0.41827 0.42415 0.44474 0.44869 0.46012 0.47799 0.47924 0.49668 0.50347 0.50478 0.51499 0.51556 0.51786 0.52388 0.52625 0.52834 0.54751 0.56440 0.57656 0.58720 0.58958 0.59267 0.59549 0.60440 0.62767 0.62868 0.67639 0.68167 0.75518 0.75874 0.77279 0.78418 0.80117 0.81299 0.82094 0.82886 0.83747 0.84590 0.85083 0.86060 0.86065 0.88128 0.88377 0.89133 0.89500 0.91011 0.91475 0.91539 0.93455 0.94606 0.95759 0.96591 0.97432 0.98287 0.98541 0.98918 0.99704 1.00853 1.01454 1.02498 1.02650 1.03376 1.06140 1.06312 1.08612 1.08827 1.12968 1.13509 1.17308 1.19060 1.19228 1.20185 1.20860 1.23475 1.27350 1.28224 1.30093 1.37049 1.37179 1.45473 1.47471 4.98395 4.98483 5.02352 5.02367 5.15003 5.16096 7.43000 7.47383 22.17331 22.20979 22.26923 22.33444 22.39038 22.41398 22.41410 22.44046 22.44053 22.46596 22.47086 22.47860 22.51824 22.51843 22.54810 22.54849 22.57391 22.57459 22.59338 22.65845 22.66557 22.67353 22.67459 31.41876 31.42158 191.70923 191.75990</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="332">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="332">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="332">0.74109 1.22726 0.97914 1.00511 1.09776 0.88295 1.79318 1.79266 1.80888 0.21097 0.21111 0.20882 0.64064 0.63404 0.83774 0.39972 0.39847 0.85781 0.74109 1.22726 0.97914 1.00511 1.09776 0.88291 1.79337 1.79245 1.80890 0.21093 0.21115 0.20881 0.64314 0.63127 0.83791 0.40538 0.39258 0.85827 1.15918 0.83098 0.82258 0.74300 0.96367 0.98146 1.13370 0.05237 0.11564 0.40155 1.15918 0.83098 0.82256 0.74308 0.96341 0.98121 1.13409 0.05110 0.11639 0.40236 1.17433 0.81399 0.76573 0.24924 0.89145 0.86342 0.84101 -0.22571 -0.17513 0.19123 1.17433 0.81399 0.76576 0.24913 0.89498 0.86002 0.84086 -0.23188 -0.16963 0.19183 1.17431 0.81424 0.73580 0.65728 0.97787 0.72894 0.92969 0.20917 0.06000 0.10702 1.17431 0.81424 0.73578 0.65730 0.97606 0.73077 0.92969 0.20830 0.06217 0.10565 1.17445 0.81399 0.75915 0.55002 0.89635 0.83895 0.81045 -0.02434 -0.05908 0.24550 1.17445 0.81399 0.75915 0.55008 0.89323 0.84191 0.81056 -0.02158 -0.06229 0.24597 1.17435 0.81389 0.74010 0.68274 0.82706 0.93515 0.84340 0.00677 0.05852 0.27711 1.17435 0.81389 0.74010 0.68260 0.82471 0.93750 0.84337 0.00530 0.05962 0.27730 1.17433 0.81410 0.74927 0.54079 0.89309 0.95128 0.78815 0.01651 0.16708 0.24710 1.17433 0.81410 0.74927 0.54085 0.89304 0.95143 0.78807 0.01861 0.16534 0.24681 1.17436 0.81409 0.75250 0.55535 0.90752 0.94399 0.76800 0.00178 0.14091 0.21390 1.17436 0.81409 0.75249 0.55541 0.90878 0.94297 0.76775 0.00446 0.13832 0.21390 1.17422 0.81440 0.72534 0.68907 0.93833 0.92127 0.85764 0.21840 0.19952 0.10969 1.17422 0.81440 0.72534 0.68904 0.93818 0.92318 0.85587 0.21831 0.20207 0.10736 1.17423 0.81409 0.73944 0.53571 0.89299 0.92550 0.84037 0.01139 0.05773 0.26145 1.17423 0.81409 0.73944 0.53571 0.89405 0.92448 0.84038 0.01224 0.05707 0.26117 1.17442 0.81412 0.75758 0.54070 0.94857 0.90743 0.74546 0.13002 -0.03414 0.23056 1.17442 0.81412 0.75759 0.54066 0.94925 0.90697 0.74525 0.13168 -0.03590 0.23071 1.17442 0.81415 0.75782 0.53997 0.91934 0.93161 0.75051 0.05461 0.05802 0.23136 1.17442 0.81415 0.75781 0.53995 0.91806 0.93303 0.75035 0.05008 0.06218 0.23173 1.17446 0.81394 0.76441 0.53389 0.92975 0.93818 0.71765 0.00189 0.06064 0.22541 1.17446 0.81394 0.76439 0.53404 0.92957 0.93835 0.71768 0.00184 0.06069 0.22544 1.17435 0.81406 0.75252 0.51421 0.91159 0.92582 0.78617 0.00930 0.09452 0.24230 0.51336 0.24182 0.51391 0.24591 0.51388 0.24580 0.51338 0.24191 0.51332 0.23307 0.51333 0.23320 0.51111 0.22827 0.51110 0.22828 0.50882 0.25361 0.50833 0.24906 0.50649 0.25058 0.50830 0.24913 0.50883 0.25354 0.50648 0.25061 0.51178 0.24103 0.51179 0.24083 0.51247 0.23736 0.51247 0.23734 0.51211 0.23414 0.51211 0.23418 0.51352 0.26242 0.51352 0.26247 0.51352 0.25327</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.272665 0.272554 -0.204124 -0.204374 0.610437 0.610615 -0.394316 -0.394274 -0.005434 -0.005466 -0.359088 -0.358753 -0.341692 -0.341837 -0.272405 -0.272534 -0.647875 -0.647979 -0.252926 -0.252879 -0.214732 -0.214748 -0.231810 -0.231767 -0.160221 -0.160399 -0.224856 0.244825 0.240176 0.240311 0.244714 0.253609 0.253472 0.260616 0.260613 0.237567 0.242605 0.242934 0.242568 0.237629 0.242911 0.247181 0.247381 0.250169 0.250184 0.253750 0.253710 0.224069 0.224016 0.233209</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.44031048e-02 -1.37823408e+00 9.96910859e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1383 -3.5031 0.2534</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5150</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">23.6689 -129.7741 -181.2042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7402 -4.0356 -0.8535</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">119.4388 -34.0043 -85.4344 1.7402 -4.0356 -0.8535</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.4894 -29.2814 -23.0633 -2.6702 -5.6423 1.0367 -3.8881 -22.0991 -6.0052 -3.9263</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18635.6596 -2515.9306 -393.2962 -77.5374 -81.2517 -118.3936 11.1188 301.1337 17.3724 -4128.1150 -5552.5702 -573.9040 -21.3486 68.6364 -59.4333</array>
                  </list>
               </property>
            </propertyList>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">GINC-KIMIK2121</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000010579</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H23N2S2)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.84276"
                        y3="1.49931"
                        z3="0.14745"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.84849"
                        y3="1.59009"
                        z3="-0.09785"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.94859"
                        y3="-0.9038"
                        z3="0.29877"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.01273"
                        y3="-0.78851"
                        z3="-0.18872"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-6.0511"
                        y3="-0.00984"
                        z3="0.28057"/>
                  <atom elementType="C"
                        id="a6"
                        x3="6.0931"
                        y3="0.13229"
                        z3="-0.1932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.13905"
                        y3="-2.37817"
                        z3="0.35824"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.23839"
                        y3="-2.25893"
                        z3="-0.21239"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.69951"
                        y3="-0.31346"
                        z3="0.20957"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.74938"
                        y3="-0.22667"
                        z3="-0.11459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.65493"
                        y3="1.35232"
                        z3="0.21505"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.66389"
                        y3="1.48558"
                        z3="-0.16228"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.42339"
                        y3="-0.34474"
                        z3="0.32461"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.47307"
                        y3="-0.17042"
                        z3="-0.22887"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.5909"
                        y3="2.39832"
                        z3="0.20279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.5742"
                        y3="2.55391"
                        z3="-0.17713"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.26393"
                        y3="-3.01442"
                        z3="-1.04068"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.37231"
                        y3="-2.85963"
                        z3="1.20126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.46324"
                        y3="-0.9871"
                        z3="0.16436"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.53015"
                        y3="-0.92911"
                        z3="-0.05348"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-8.36916"
                        y3="0.70209"
                        z3="0.3117"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.39323"
                        y3="0.89897"
                        z3="-0.24332"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.96309"
                        y3="2.05899"
                        z3="0.25351"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.95425"
                        y3="2.24662"
                        z3="-0.21986"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.20955"
                        y3="-0.34466"
                        z3="0.10353"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.26094"
                        y3="-0.31622"
                        z3="-0.00874"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.03399"
                        y3="-1.00939"
                        z3="0.0560"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.04329"
                        y3="-2.56812"
                        z3="0.96033"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.29518"
                        y3="-2.81204"
                        z3="0.91969"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40766"
                        y3="-2.72572"
                        z3="-0.7671"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.14958"
                        y3="-2.4414"
                        z3="-0.80622"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.7585"
                        y3="-1.38496"
                        z3="0.36237"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.8329"
                        y3="-1.20296"
                        z3="-0.23938"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.27519"
                        y3="3.44437"
                        z3="0.15462"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.2334"
                        y3="3.59296"
                        z3="-0.15576"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.35388"
                        y3="-2.84612"
                        z3="-1.6419"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.12268"
                        y3="-2.59851"
                        z3="-1.59487"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.41543"
                        y3="-4.10351"
                        z3="-0.94172"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.21915"
                        y3="-2.41168"
                        z3="1.74882"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.4564"
                        y3="-2.69901"
                        z3="1.79565"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.54931"
                        y3="-3.94691"
                        z3="1.12776"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.47656"
                        y3="-2.08284"
                        z3="0.16821"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.57013"
                        y3="-2.02396"
                        z3="-0.03075"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-9.43537"
                        y3="0.45819"
                        z3="0.34504"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.46505"
                        y3="0.6803"
                        z3="-0.27073"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.71498"
                        y3="2.85353"
                        z3="0.24445"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.68666"
                        y3="3.05913"
                        z3="-0.23174"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.18583"
                        y3="0.75662"
                        z3="0.09044"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.21064"
                        y3="0.78416"
                        z3="-0.02397"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.0471"
                        y3="-2.10848"
                        z3="0.07005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
               </bondArray>
               <formula concise="C 23 H 23 N 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.3894999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,7,8,27,25,26,21,22,23,24,13,14,15,16,19,20,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV: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/rA:50SSNNC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s11;s12;s7;s8;s9;s10;s13;s14;s15s21;s16s22;s19;s20;s25s26;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/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-20938.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=000010579-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">000010579</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000145 0.000032 0.018457 0.007949</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.514408e-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">2382.5739291973</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">764</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.842762"
                                 y3="1.499313"
                                 z3="0.147453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 23 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.3894999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,7,8,27,25,26,21,22,23,24,13,14,15,16,19,20,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV: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/rA:50SSNNC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s11;s12;s7;s8;s9;s10;s13;s14;s15s21;s16s22;s19;s20;s25s26;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.338638 8.128392 3.657744 4.998479 0.000000 4.598998 12.256713 3.778800 13.473940 2.425121 14.482280 4.463603 13.935835 4.779892 12.161552 2.792699 14.062890 1.410849 15.875440 2.459931 15.065588 5.028300 14.223394 6.144499 11.026742 0.000000 12.256939 4.599291 13.473974 3.778670 14.482364 2.425056 13.936429 4.463891 12.161800 4.780053 14.062942 2.792841 15.875601 1.410849 15.065559 2.460098 14.229138 5.033868 11.026623 6.144397 16.772725 0.000000 4.159515 11.826097 4.226981 13.291934 2.817176 14.194650 5.260657 13.897494 4.879398 11.939083 2.414218 13.645371 2.464595 15.603777 1.414433 14.552079 5.890653 14.245129 6.287675 10.914715 1.417549 16.404923 0.000000 11.826367 4.159719 13.292011 4.226764 14.194782 2.816910 13.898110 5.260796 11.939372 4.879462 13.645467 2.414181 15.603957 2.464486 14.552082 1.414501 14.250357 5.895740 10.914614 6.287596 16.404933 1.417534 15.925483 0.000000 3.214960 5.419181 3.785655 6.244929 4.856337 7.324222 4.431817 6.733507 2.492411 4.965132 4.759578 7.117908 6.217770 8.690727 6.040920 8.310668 4.987465 7.130982 1.410025 3.788349 7.238714 9.689183 7.170096 9.528621 0.000000 5.419258 3.215169 6.244849 3.785673 7.324171 4.856431 6.733961 4.431213 4.965255 2.492301 7.117823 4.759830 8.690774 6.217735 8.310529 6.041246 7.135767 4.983605 3.788088 1.410150 9.689089 7.238867 9.528542 7.170294 2.473207 0.000000 4.618568 4.618580 4.989613 4.989635 6.170725 6.170762 5.359598 5.359019 3.800913 3.800775 6.161722 6.161837 7.491759 7.491653 7.451391 7.451557 5.769823 5.764770 2.499686 2.499845 8.579479 8.579523 8.567802 8.567859 1.410859 1.410702 0.000000 4.695438 10.782288 2.099047 11.257128 2.647068 12.486590 1.102837 11.346680 3.337736 10.125928 4.009510 12.439891 2.692999 13.778797 5.053645 13.664922 2.193309 11.421863 3.993741 8.787382 4.065054 14.895726 5.059187 14.849442 5.389152 7.704677 6.338839 0.000000 4.403274 9.313079 2.110420 9.589600 3.368097 10.854678 1.102538 9.616466 2.664963 8.512870 4.437047 10.900610 4.028324 12.115655 5.738656 12.171272 2.196011 9.671705 2.693873 7.146861 5.414432 13.271019 6.133864 13.301778 4.034255 6.161302 4.768362 1.765515 0.000000 9.314332 4.403036 9.591399 2.110313 10.856300 3.367236 9.619090 1.102587 8.514641 2.665400 10.901871 4.436094 12.117536 4.026905 12.172297 5.737282 9.679769 2.196108 7.148410 2.694829 13.272558 5.412711 13.303026 6.132041 6.162833 4.035175 4.769934 10.593928 8.865224 0.000000 10.783583 4.695714 11.258538 2.099004 12.488001 2.646296 11.348709 1.102820 10.127417 3.338316 12.441135 4.008957 13.780433 2.691156 13.666049 5.052643 11.430294 2.192948 8.788504 3.994238 14.897150 4.063113 14.850723 5.057491 7.705894 5.389914 6.339915 12.320834 10.592885 1.765404 0.000000 4.868080 11.991030 2.851516 12.797019 2.193828 13.945520 2.801429 13.038912 4.200817 11.575861 3.455347 13.735930 1.093519 15.291350 3.962571 14.873868 3.293410 13.239958 5.313873 10.307135 2.175142 16.323649 3.451734 16.137472 6.636110 9.090120 7.807552 2.167805 3.787052 12.291821 13.997015 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8.223275 6.832567 8.280182 3.120022 4.674786 8.258852 10.657281 7.817206 10.142557 0.000000 5.106637 2.759199 6.394495 4.117796 7.311364 4.928685 7.103874 5.051593 5.036757 2.734078 6.893188 4.510267 8.714496 6.338073 7.970007 5.650059 7.575157 5.665491 4.082924 2.162699 9.586030 7.186849 9.266042 6.903147 2.673544 1.101632 2.146559 8.051476 6.643590 4.805456 5.950569 9.235794 6.917320 7.946470 5.756278 6.838171 8.227258 8.284709 6.200110 5.096905 6.521772 4.674617 3.119904 10.657389 8.258748 10.142597 7.817253 2.399366 0.000000 5.305952 5.306423 5.143971 5.144587 6.452639 6.453256 5.201144 5.201144 4.156754 4.157193 6.671675 6.672300 7.680086 7.680528 8.024452 8.025086 5.501041 5.495609 2.751035 2.751675 8.876429 8.876985 9.031304 9.031837 2.165948 2.166063 1.099258 6.172253 4.480207 4.482895 6.174061 7.844505 7.844391 8.415023 8.415916 4.779486 6.409226 5.902794 6.403475 4.771622 5.896857 2.525688 2.526464 9.827537 9.828086 10.071039 10.071608 3.119187 3.119300 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H23N2S2(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.847101"
                                 y3="-1.509807"
                                 z3="-0.061464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.847616"
                                 y3="-1.509939"
                                 z3="0.061085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.98392"
                                 y3="0.881363"
                                 z3="-0.164731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.984575"
                                 y3="0.881335"
                                 z3="0.163759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-6.075202"
                                 y3="-0.026126"
                                 z3="-0.140476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.075838"
                                 y3="-0.026218"
                                 z3="0.139468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.192955"
                                 y3="2.353928"
                                 z3="-0.202442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.192948"
                                 y3="2.353988"
                                 z3="0.202543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.726589"
                                 y3="0.30521"
                                 z3="-0.102789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.727034"
                                 y3="0.305118"
                                 z3="0.102477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.661747"
                                 y3="-1.384072"
                                 z3="-0.098543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.662435"
                                 y3="-1.384139"
                                 z3="0.098136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.451937"
                                 y3="0.292557"
                                 z3="-0.158564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.452475"
                                 y3="0.292813"
                                 z3="0.157162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.584801"
                                 y3="-2.441467"
                                 z3="-0.084786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.585598"
                                 y3="-2.441404"
                                 z3="0.085022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.303113"
                                 y3="2.971048"
                                 z3="1.206246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.297088"
                                 y3="2.973917"
                                 z3="-1.205292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.49792"
                                 y3="0.99324"
                                 z3="-0.068571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.49865"
                                 y3="0.993369"
                                 z3="0.069566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-8.384767"
                                 y3="-0.765796"
                                 z3="-0.144014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.385494"
                                 y3="-0.765385"
                                 z3="0.143483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.961592"
                                 y3="-2.118267"
                                 z3="-0.109491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.962381"
                                 y3="-2.117881"
                                 z3="0.10983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.235808"
                                 y3="0.365413"
                                 z3="-0.035731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.236326"
                                 y3="0.365667"
                                 z3="0.037108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.000282"
                                 y3="1.044593"
                                 z3="0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.108902"
                                 y3="2.540375"
                                 z3="-0.787703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.363412"
                                 y3="2.805045"
                                 z3="-0.771599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.365649"
                                 y3="2.803642"
                                 z3="0.776202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.111253"
                                 y3="2.540101"
                                 z3="0.78417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.800049"
                                 y3="1.329009"
                                 z3="-0.177794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.80003"
                                 y3="1.329449"
                                 z3="0.175111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.255856"
                                 y3="-3.484114"
                                 z3="-0.054903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.256975"
                                 y3="-3.484175"
                                 z3="0.055829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.381634"
                                 y3="2.806343"
                                 z3="1.790822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.147862"
                                 y3="2.537808"
                                 z3="1.768606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.469207"
                                 y3="4.05937"
                                 z3="1.123539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.140398"
                                 y3="2.543215"
                                 z3="-1.771814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.373803"
                                 y3="2.809613"
                                 z3="-1.787125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.462199"
                                 y3="4.062275"
                                 z3="-1.120785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.524419"
                                 y3="2.0887"
                                 z3="-0.058284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.525144"
                                 y3="2.088824"
                                 z3="0.060128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.454219"
                                 y3="-0.534505"
                                 z3="-0.157391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.454922"
                                 y3="-0.534028"
                                 z3="0.156727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.703666"
                                 y3="-2.92196"
                                 z3="-0.098651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.704565"
                                 y3="-2.921495"
                                 z3="0.099811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.198692"
                                 y3="-0.735577"
                                 z3="-0.037013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.199465"
                                 y3="-0.735347"
                                 z3="0.039149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.000012"
                                 y3="2.143851"
                                 z3="0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 23 N 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.3894999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,7,8,27,25,26,21,22,23,24,13,14,15,16,19,20,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV: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/rA:50SSNNC3C3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s1s3;s2s4;s1s5;s2s6;s5;s6;s11;s12;s7;s8;s9;s10;s13;s14;s15s21;s16s22;s19;s20;s25s26;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4701185 0.0435018 0.0401806</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= 23436 NPrTT= 117037 LenC2= 15893 LenP2D= 47335.</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= 332 RedAO= T EigKep= 7.11D-04 NBF= 332</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332</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= 302 303 303 304 304 MxSgAt= 50 MxSgA2= 50.</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">-1793.58857978674</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1793.48535729979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103222486949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1793.96403086815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.478673568359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1793.89048288348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073547984664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.14323734310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252754459616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15437562370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011138280595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15607578462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001700160927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15642492304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349138420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15645109687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026173830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15646176561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010668737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15644072225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021043354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15643991150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000810755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15644075872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000847217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15644106153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15644141506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000353536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15644143683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15644143756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15644143766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1794.15644143771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1794.15644144</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">1.786879402977e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.950468848952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.986859075340e+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=1546673651.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      354518 IEndB=      354518 NGot=  2818572288 MDV=  1290361490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1290361490 LenY=  1290250825</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=  55278 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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 2818571452 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=1546334153.</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= 55278 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 1.12D+04 1.03D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 2.69D+03 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 7.58D+00 2.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 3.27D-03 4.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 3.52D-07 3.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 4.16D-11 3.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 6.81D-15 5.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 718 with 153 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 534.57 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">1168.434 -0.005 306.752 10.140 -0.012 128.525</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2824.421 -0.006 641.714 54.176 -0.038 195.850</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">PT4397.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T01:27:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-88.23063 -88.23060 -14.18093 -14.18086 -10.09830 -10.09825 -10.06574 -10.06571 -10.05410 -10.05406 -10.05032 -10.05029 -10.02708 -10.02706 -10.01842 -10.01838 -10.01634 -10.01630 -10.01600 -10.01597 -10.00936 -10.00811 -10.00808 -10.00639 -10.00636 -9.99209 -9.99207 -7.83211 -7.83207 -5.85456 -5.85452 -5.84993 -5.84989 -5.84221 -5.84217 -1.03233 -1.03222 -0.89371 -0.89367 -0.87436 -0.87014 -0.84865 -0.82817 -0.80724 -0.80184 -0.79647 -0.78100 -0.77454 -0.76532 -0.73956 -0.70406 -0.69693 -0.69524 -0.67495 -0.65462 -0.65011 -0.64342 -0.62058 -0.61153 -0.60706 -0.57620 -0.57605 -0.57507 -0.55890 -0.54526 -0.53375 -0.52145 -0.51986 -0.51629 -0.51559 -0.50698 -0.50647 -0.50327 -0.49218 -0.48845 -0.48653 -0.47095 -0.46703 -0.45801 -0.45597 -0.45427 -0.44862 -0.44398 -0.43607 -0.43058 -0.42503 -0.42467 -0.42370 -0.42216 -0.41925 -0.41572 -0.41393 -0.40787 -0.40641 -0.39612 -0.37666 -0.37488 -0.36202 -0.33739 -0.31700 -0.31683 -0.31065 -0.26647</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.21332 -0.15211 -0.14113 -0.14031 -0.12956 -0.12692 -0.12630 -0.12131 -0.08384 -0.07543 -0.07271 -0.06398 -0.02812 -0.02807 -0.00961 -0.00694 -0.00431 -0.00329 0.00221 0.01026 0.01103 0.01289 0.01583 0.02438 0.02451 0.03565 0.03685 0.04346 0.04489 0.05089 0.05314 0.05417 0.05646 0.06215 0.06569 0.06581 0.07422 0.07800 0.08395 0.08968 0.09159 0.10538 0.10839 0.11898 0.11916 0.12797 0.13363 0.14200 0.14219 0.14627 0.14910 0.15037 0.15571 0.15815 0.16414 0.16913 0.17033 0.17383 0.17457 0.18384 0.18612 0.19104 0.19528 0.19868 0.20168 0.20424 0.21116 0.21463 0.22597 0.22834 0.22963 0.24137 0.24227 0.24901 0.25129 0.25602 0.25630 0.26236 0.26493 0.26735 0.27288 0.27575 0.27827 0.28016 0.28253 0.28742 0.28903 0.29686 0.29838 0.30078 0.30455 0.30731 0.31056 0.31300 0.31707 0.31725 0.31996 0.32610 0.32837 0.33304 0.33699 0.34458 0.34595 0.35043 0.36700 0.37035 0.39007 0.39156 0.40139 0.40522 0.40749 0.41245 0.41601 0.41827 0.42415 0.44474 0.44869 0.46013 0.47799 0.47924 0.49668 0.50347 0.50478 0.51499 0.51556 0.51786 0.52388 0.52626 0.52834 0.54751 0.56440 0.57657 0.58720 0.58958 0.59267 0.59549 0.60439 0.62767 0.62868 0.67640 0.68168 0.75518 0.75874 0.77279 0.78418 0.80117 0.81299 0.82094 0.82886 0.83747 0.84590 0.85083 0.86059 0.86065 0.88128 0.88377 0.89132 0.89500 0.91010 0.91475 0.91539 0.93454 0.94607 0.95759 0.96592 0.97432 0.98287 0.98542 0.98918 0.99703 1.00853 1.01454 1.02498 1.02650 1.03376 1.06140 1.06312 1.08612 1.08827 1.12968 1.13509 1.17308 1.19060 1.19228 1.20185 1.20860 1.23475 1.27350 1.28222 1.30092 1.37050 1.37179 1.45473 1.47470 4.98394 4.98483 5.02352 5.02367 5.15003 5.16096 7.43000 7.47383 22.17331 22.20979 22.26923 22.33444 22.39038 22.41398 22.41410 22.44045 22.44053 22.46596 22.47086 22.47859 22.51824 22.51843 22.54809 22.54849 22.57390 22.57459 22.59338 22.65845 22.66557 22.67353 22.67459 31.41876 31.42158 191.70923 191.75990</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.272646 0.272533 -0.204137 -0.204366 0.610466 0.610541 -0.394329 -0.394322 -0.005430 -0.005424 -0.359071 -0.358717 -0.341708 -0.341822 -0.272413 -0.272538 -0.647876 -0.647959 -0.252936 -0.252884 -0.214737 -0.214745 -0.231812 -0.231769 -0.160221 -0.160401 -0.224854 0.244834 0.240180 0.240314 0.244733 0.253615 0.253484 0.260614 0.260616 0.237570 0.242606 0.242937 0.242567 0.237627 0.242907 0.247181 0.247384 0.250173 0.250186 0.253748 0.253714 0.224071 0.224016 0.233207</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S S N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.272646 0.272533 -0.204137 -0.204366 0.610466 0.610541 0.090685 0.090725 -0.005430 -0.005424 -0.359071 -0.358717 -0.088092 -0.088339 -0.011798 -0.011923 0.075237 0.075142 -0.005755 -0.005500 0.035436 0.035441 0.021936 0.021945 0.063850 0.063616 0.008354</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.78764602e-03 1.44463125e+00 6.63439070e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.16843429e+03 -4.87009894e-03 3.06751948e+02 1.01398528e+01 -1.20874533e-02 1.28525132e+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">-2.6310 -0.0017 -0.0010 0.0002 2.5635 9.9552 19.6644 20.6962 21.7529</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">19.6574 20.6541 21.4815 44.5304 58.3360 62.8631 78.7284 80.6925 90.7281 101.3676 144.8252 162.0546 162.5980 179.4820 181.3943 199.7464 211.4795 212.9408 248.0067 269.0323 281.4914 303.6004 318.4725 349.2597 361.6097 376.1362 397.8380 407.3501 409.3315 418.1617 436.1187 437.9890 491.0585 491.4623 520.4739 523.4088 527.1908 527.4017 529.2267 571.3547 599.6820 604.4630 615.5045 678.3071 680.2024 685.4710 690.2860 722.9265 723.0039 760.4699 760.5858 770.7223 772.1548 808.3344 825.6381 825.8829 834.7860 856.3553 856.4471 894.2894 905.2654 931.8586 932.0975 946.5198 946.5894 989.3295 992.5612 992.6037 1024.9518 1025.1155 1028.3750 1028.7565 1047.6131 1049.0284 1089.3488 1089.5784 1135.6782 1136.2329 1140.1533 1140.6934 1181.3960 1182.6233 1192.7435 1217.9386 1232.4383 1234.1793 1247.5782 1261.0244 1271.5579 1277.3419 1284.9827 1297.7472 1299.5473 1309.5089 1311.0962 1332.6846 1345.0958 1346.5066 1371.1102 1399.4978 1399.6895 1402.3843 1402.5452 1442.4089 1449.0816 1455.7681 1456.1458 1469.7226 1471.3362 1475.0665 1482.9621 1484.1801 1506.0102 1510.0746 1528.9363 1589.6891 1592.3196 1596.5826 1596.8200 1601.4199 1625.1109 2999.3041 2999.3783 3037.8097 3038.0044 3081.3547 3081.6968 3082.5869 3082.7954 3100.9425 3101.1728 3104.9963 3108.4345 3108.6021 3136.9804 3137.1390 3152.1816 3152.2562 3161.0890 3161.1399 3171.1449 3171.2312 3184.3471 3184.3875</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">4.9230 5.5897 6.0406 7.1468 3.7612 2.9677 4.6934 3.7623 3.6769 4.4407 5.2382 1.9198 5.5066 5.1305 4.0689 5.7952 1.0717 1.0795 4.4063 4.4216 4.2688 3.6060 2.8612 2.2226 3.6255 4.1429 3.9329 4.3701 4.4556 6.3759 3.4698 3.6138 8.6389 8.0590 4.4948 5.2379 4.2572 4.2781 4.2467 5.0713 5.0917 4.9860 4.3575 5.8092 4.4110 5.9575 5.0468 3.4714 3.4781 1.3554 1.3556 1.7490 1.6361 1.3522 1.9429 1.9261 1.7325 1.3519 1.3513 2.0654 1.2032 2.6128 2.6416 1.3688 1.3687 1.1121 1.3326 1.3308 3.0063 3.1896 5.0947 4.4591 2.7721 2.8673 1.9400 1.9430 1.8658 1.7972 1.5047 1.4853 1.1249 1.0845 1.5795 2.5366 1.6841 2.9078 1.6800 1.4732 1.5880 1.4916 1.4259 1.5551 1.7279 2.1352 2.3402 1.5273 1.3733 1.4430 2.2382 6.1681 5.5679 1.2521 1.2737 2.4954 2.4525 2.6063 2.6452 1.2899 1.0461 1.8719 1.0444 1.1329 1.1098 1.1663 4.7052 6.6966 6.7154 6.6623 7.0493 4.7957 5.8542 1.0362 1.0361 1.0610 1.0611 1.0909 1.0909 1.1024 1.1024 1.0996 1.0996 1.0894 1.1029 1.1030 1.0885 1.0884 1.0867 1.0867 1.0902 1.0903 1.0956 1.0956 1.1008 1.1008</array>
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</module>
