<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000060033</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.0927"
                        y3="-1.6157"
                        z3="0.9896"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.8364"
                        y3="-2.5358"
                        z3="0.3478"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.6122"
                        y3="2.8478"
                        z3="-0.1056"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.5920"
                        y3="-4.1114"
                        z3="0.0288"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.5575"
                        y3="-0.0059"
                        z3="-0.3466"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.7942"
                        y3="1.5820"
                        z3="-0.1138"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8485"
                        y3="-4.3765"
                        z3="0.0906"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3759"
                        y3="-5.2417"
                        z3="-0.4751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1854"
                        y3="-2.8908"
                        z3="0.4077"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2642"
                        y3="-0.8047"
                        z3="-0.5872"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2554"
                        y3="-4.9194"
                        z3="1.4449"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5547"
                        y3="-5.1670"
                        z3="-1.9774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2189"
                        y3="0.3676"
                        z3="-0.3393"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7152"
                        y3="0.7798"
                        z3="-0.1579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.5708"
                        y3="1.9010"
                        z3="-0.1119"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3040"
                        y3="1.8211"
                        z3="1.0721"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.1959"
                        y3="2.2992"
                        z3="-1.2936"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2870"
                        y3="2.5374"
                        z3="-0.1073"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.8570"
                        y3="0.2141"
                        z3="0.4095"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.7175"
                        y3="2.1214"
                        z3="-0.5395"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.6619"
                        y3="2.1392"
                        z3="1.0745"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.5539"
                        y3="2.6174"
                        z3="-1.2914"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.0012"
                        y3="0.9900"
                        z3="0.5953"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.8618"
                        y3="2.8973"
                        z3="-0.3537"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.0036"
                        y3="2.3316"
                        z3="0.2136"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.4359"
                        y3="2.1725"
                        z3="0.8438"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.8363"
                        y3="2.0496"
                        z3="0.2823"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.1137"
                        y3="-5.0961"
                        z3="-0.6931"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.4249"
                        y3="-3.4760"
                        z3="-0.1322"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3564"
                        y3="-5.2677"
                        z3="0.0096"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.8782"
                        y3="-6.1789"
                        z3="-0.1998"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.6577"
                        y3="-0.4760"
                        z3="-1.0707"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.7424"
                        y3="-1.5161"
                        z3="-1.2690"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.0193"
                        y3="-4.2191"
                        z3="2.2517"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.7395"
                        y3="-5.8598"
                        z3="1.6648"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3325"
                        y3="-5.1122"
                        z3="1.4681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.0683"
                        y3="-4.2498"
                        z3="-2.2813"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.5884"
                        y3="-5.1880"
                        z3="-2.4921"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.1444"
                        y3="-6.0183"
                        z3="-2.3318"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.7593"
                        y3="-1.0028"
                        z3="-0.3769"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.8235"
                        y3="1.5244"
                        z3="2.0008"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.6328"
                        y3="2.3646"
                        z3="-2.2210"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.8678"
                        y3="-0.8300"
                        z3="0.7121"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.8629"
                        y3="2.5883"
                        z3="-1.0181"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.1890"
                        y3="2.0913"
                        z3="2.0226"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.0354"
                        y3="2.9265"
                        z3="-2.2150"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.8904"
                        y3="0.5495"
                        z3="1.0369"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.8671"
                        y3="3.9398"
                        z3="-0.6586"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.8951"
                        y3="2.9352"
                        z3="0.3563"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.4592"
                        y3="2.7494"
                        z3="1.7749"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.0739"
                        y3="1.1572"
                        z3="1.0492"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.4994"
                        y3="1.5447"
                        z3="0.9904"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.8273"
                        y3="1.4862"
                        z3="-0.6568"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.2490"
                        y3="3.0382"
                        z3="0.0558"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <formula concise="C 21 H 27 N 3 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.3741999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H27N3OS2/c1-4-24(5-2)21(26)27-16-20(22-17-10-8-7-9-11-17)23-18-12-14-19(15-13-18)25-6-3/h7-15,22H,4-6,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,27,7,8,26,25,23,24,19,20,16,17,21,22,10,14,15,18,13,9,5,6,4,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:54SS1ONNN2CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s2s4;s1;s7;s8;s5s6s10;s5;s6;s15;s15;s3;s14;s14;s16s18;s17s18;s19;s20;s23s24;s3;s26;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;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-1596.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=000060033.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000060033</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 10 9 18 26 7 8 9 13 14 40 13 15 11 28 29 12 30 31 13 32 33 34 35 36 37 38 39 19 20 16 17 21 41 22 42 21 22 23 43 24 44 45 46 25 47 25 48 49 27 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.7772 1.8087 1.6898 1.3611 1.4268 1.466 1.4649 1.4091 1.3898 1.4118 1.0176 1.3061 1.4018 1.5147 1.0965 1.0921 1.5147 1.0941 1.0963 1.5321 1.0917 1.0953 1.0941 1.0949 1.0945 1.0943 1.095 1.0946 1.3949 1.3948 1.3949 1.3949 1.3947 1.0869 1.3948 1.0869 1.395 1.395 1.3949 1.0871 1.395 1.0851 1.0858 1.0865 1.3948 1.0862 1.3948 1.0862 1.086 1.5138 1.0956 1.0973 1.0936 1.0952 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">9 18 7 7 8 13 13 14 13 4 4 4 11 11 28 4 4 4 12 12 30 1 1 2 1 1 1 13 13 32 7 7 7 34 34 35 8 8 8 37 37 38 5 5 6 5 5 19 6 6 16 15 15 21 15 15 22 3 3 21 14 14 23 14 14 24 16 16 18 17 17 18 19 19 25 20 20 25 23 23 24 3 3 3 27 27 50 26 26 26 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">10 26 8 9 9 14 40 40 15 11 28 29 28 29 29 12 30 31 30 31 31 2 4 4 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 10 10 19 20 20 16 17 17 21 41 41 22 42 42 21 22 22 23 43 43 24 44 44 18 45 45 18 46 46 25 47 47 25 48 48 24 49 49 27 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">99.0668 117.0632 113.6271 123.9939 122.3784 129.7592 117.0306 112.7415 121.9004 111.4974 109.038 111.1549 109.806 109.6419 105.5248 111.4855 110.2131 109.2868 109.5585 110.1699 105.9795 117.4904 116.7832 125.7254 108.9655 110.7622 109.7306 111.5625 109.0053 106.7728 111.8342 111.1507 110.2706 107.4551 108.0284 107.9473 111.8501 111.1654 110.265 107.4407 108.0062 107.9578 124.3311 113.1861 122.4629 119.9938 120.0048 120.0014 119.9962 120.0127 119.9911 120.0106 120.5644 119.4203 120.007 120.5196 119.4733 120.0225 119.9778 119.9997 120.0032 120.7216 119.2752 119.9935 122.2251 117.7411 119.9963 117.6508 122.3296 119.9953 119.6733 120.3314 119.998 120.0067 119.9953 120.0054 120.03 119.9624 119.9985 120.0016 119.9998 109.0061 109.1808 111.8402 109.7743 107.4279 109.5817 110.9918 110.6238 110.6162 108.8253 108.7978 106.8691</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">10 10 9 9 9 26 26 18 18 18 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 14 14 40 40 13 13 40 40 15 15 13 13 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 32 32 33 33 5 5 20 20 5 5 19 19 6 6 17 17 6 6 16 16 15 15 41 41 15 15 42 42 3 3 22 22 3 3 21 21 14 14 43 43 14 14 44 44 19 19 47 47 20 20 48 48 3 3 3 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 3 3 3 3 3 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">9 9 10 10 10 18 18 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">2 4 13 32 33 21 22 27 50 51 11 28 29 11 28 29 12 30 31 12 30 31 1 2 1 2 6 10 6 10 19 20 19 20 5 10 16 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 6 5 6 5 6 23 43 23 43 24 44 24 44 21 41 21 41 22 42 22 42 18 45 18 45 18 46 18 46 16 45 16 45 17 46 17 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 49 52 53 54 52 53 54 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-89.6697 89.9922 179.9984 56.9134 -60.7215 -29.9958 149.9956 -150.6072 89.4805 -31.9663 -91.8741 29.5354 145.4566 88.3871 -150.2034 -34.2822 -91.339 146.7699 30.6887 88.4046 -33.4865 -149.5677 0.0696 179.7 -179.6471 -0.0166 -1.5906 179.9977 169.9042 -8.5075 149.8264 -30.21 -21.9609 158.0026 -179.6676 -1.398 90.0001 -90.043 -59.9121 60.1866 179.863 179.1257 -60.7755 58.9009 63.6203 -176.281 -56.6046 -59.6527 60.4486 -179.8561 62.6161 -177.2827 -57.5873 178.831 -61.0678 58.6275 86.4503 -91.9951 -150.9446 30.6099 -33.2803 148.2743 179.962 -0.1002 -0.0015 179.9363 -179.9604 -2.3225 0.0031 177.641 179.9608 0.7576 0.0038 -179.1993 -179.9592 0.0321 -0.0023 179.989 -0.0029 -178.2868 179.2094 0.9255 -0.0002 -179.9729 -179.9916 0.0357 179.9918 -1.8071 0.0004 178.2014 -179.9903 -0.0178 0.0012 179.9737 -0.0043 -179.9856 -179.9431 0.0757 0.0012 179.4664 -177.7411 1.724 0.0086 -179.8706 179.9899 0.1106 -0.0071 179.8722 -179.4726 0.4067 -179.3965 59.6934 -58.5262 -59.8517 179.2382 61.0186 59.2358 -61.6743 -179.8939</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">277</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 25200 NPrTT= 124897 LenC2= 20004 LenP2D= 58201.</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= 340 RedAO= T EigKep= 5.27D-04 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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 24 out of a maximum of 277</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="156">0.00450 0.00570 0.00572 0.00618 0.00694 0.00719 0.00821 0.00866 0.01069 0.01163 0.01430 0.01648 0.01764 0.01953 0.02022 0.02087 0.02132 0.02143 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02165 0.02167 0.02170 0.02194 0.02240 0.02340 0.02684 0.03660 0.04309 0.04394 0.04519 0.05170 0.05479 0.05527 0.05627 0.05645 0.05738 0.05774 0.05783 0.05799 0.05835 0.05900 0.06364 0.07785 0.09501 0.09628 0.11070 0.11544 0.12800 0.12920 0.13513 0.14156 0.14800 0.15885 0.15951 0.15978 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16010 0.16014 0.16023 0.16038 0.16124 0.16227 0.18394 0.19289 0.21971 0.21985 0.22003 0.22020 0.22106 0.22120 0.22950 0.23006 0.23535 0.23774 0.24095 0.24625 0.24823 0.24901 0.25028 0.25859 0.26451 0.27172 0.28212 0.28660 0.30391 0.30883 0.30943 0.31522 0.33953 0.34019 0.34068 0.34155 0.34217 0.34230 0.34241 0.34252 0.34283 0.34296 0.34314 0.34326 0.34339 0.34378 0.34460 0.34583 0.34594 0.34997 0.35154 0.35164 0.35221 0.35238 0.35258 0.35277 0.35327 0.35412 0.35585 0.36097 0.36670 0.38735 0.40737 0.41967 0.42209 0.42300 0.42539 0.42786 0.44313 0.45105 0.46173 0.46269 0.46332 0.46452 0.46482 0.46519 0.46617 0.47255 0.47869 0.49033 0.50871 0.53245 0.69745 0.86595</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.33625898D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00150030 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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</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">0.000079 0.000012 0.005250 0.001501</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.044247e-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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 10 9 18 26 7 8 9 13 14 40 13 15 11 28 29 12 30 31 13 32 33 34 35 36 37 38 39 19 20 16 17 21 41 22 42 21 22 23 43 24 44 45 46 25 47 25 48 49 27 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8638 1.8989 1.7244 1.4074 1.4736 1.491 1.4927 1.3656 1.3909 1.4171 1.0329 1.3168 1.4149 1.5433 1.1051 1.1042 1.5417 1.1026 1.1057 1.5266 1.0994 1.1061 1.103 1.1048 1.105 1.1028 1.1051 1.1049 1.4254 1.4223 1.4232 1.4272 1.4137 1.0966 1.4035 1.0946 1.4161 1.4192 1.408 1.0976 1.4121 1.0911 1.0942 1.0945 1.416 1.096 1.4135 1.0963 1.0954 1.5266 1.1103 1.1103 1.1054 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">9 18 7 7 8 13 13 14 13 4 4 4 11 11 28 4 4 4 12 12 30 1 1 2 1 1 1 13 13 32 7 7 7 34 34 35 8 8 8 37 37 38 5 5 6 5 5 19 6 6 16 15 15 21 15 15 22 3 3 21 14 14 23 14 14 24 16 16 18 17 17 18 19 19 25 20 20 25 23 23 24 3 3 3 27 27 50 26 26 26 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">10 26 8 9 9 14 40 40 15 11 28 29 28 29 29 12 30 31 30 31 31 2 4 4 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 10 10 19 20 20 16 17 17 21 41 41 22 42 42 21 22 22 23 43 43 24 44 44 18 45 45 18 46 46 25 47 47 25 48 48 24 49 49 27 50 51 50 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">102.8985 117.5747 115.4355 123.9649 120.5996 130.3231 114.0782 115.5412 124.307 112.7797 106.7993 109.0248 110.4527 110.6563 106.8868 112.1724 108.0078 106.9746 110.1407 110.9356 108.4635 122.9293 113.2037 123.86 114.3531 104.0007 105.0908 110.89 111.5222 110.6111 110.8424 111.2641 109.8623 108.4488 108.3093 108.0176 110.1973 111.6448 109.819 108.7028 108.3122 108.0775 122.2886 112.5622 125.0532 116.7361 123.8958 119.368 123.4746 118.3668 117.9493 121.3073 119.3788 119.2575 121.0671 118.3911 120.5417 124.8842 115.4531 119.6579 120.4105 119.5206 120.0688 119.4283 118.7338 121.8374 119.7228 119.0659 121.2085 120.2662 121.1732 118.5583 120.3953 119.4475 120.1571 121.3264 118.8561 119.8172 119.0704 120.3729 120.5565 106.8469 109.5178 109.5319 111.2399 111.2507 108.4305 110.2014 110.6107 110.6035 108.5431 108.5378 108.2763</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">10 10 9 9 9 26 26 18 18 18 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 14 14 40 40 13 13 40 40 15 15 13 13 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 32 32 33 33 5 5 20 20 5 5 19 19 6 6 17 17 6 6 16 16 15 15 41 41 15 15 42 42 3 3 22 22 3 3 21 21 14 14 43 43 14 14 44 44 19 19 47 47 20 20 48 48 3 3 3 50 50 50 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 3 3 3 3 3 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">9 9 10 10 10 18 18 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 13 13 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">2 4 13 32 33 21 22 27 50 51 11 28 29 11 28 29 12 30 31 12 30 31 1 2 1 2 6 10 6 10 19 20 19 20 5 10 16 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5 6 5 6 5 6 23 43 23 43 24 44 24 44 21 41 21 41 22 42 22 42 18 45 18 45 18 46 18 46 16 45 16 45 17 46 17 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 49 52 53 54 52 53 54 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-1.1545 179.7725 -96.2468 142.6725 26.3775 0.1326 -179.0661 -179.8697 59.5375 -59.256 -89.7365 31.7752 146.9299 90.3619 -148.1264 -32.9717 -90.8611 147.5749 30.9974 89.0441 -32.5199 -149.0974 -1.4721 179.4649 178.6311 -0.4319 6.7941 -176.6015 -176.1276 0.4768 177.1976 -2.7056 0.154 -179.7491 -173.0438 10.7873 52.9561 -132.4159 -61.9827 58.7819 178.3517 178.5994 -60.636 58.9338 60.4401 -178.7953 -59.2255 -62.1435 58.7587 178.6184 58.1905 179.0926 -61.0476 178.2886 -60.8093 59.0505 78.9876 -104.5191 -163.8186 12.6747 -40.0705 136.4228 -179.6886 0.2217 0.2191 -179.8706 179.5274 -0.704 -0.3734 179.3953 175.8495 -1.3969 1.2005 -176.0459 -176.8935 3.2247 -1.9653 178.1528 0.2931 -179.1053 177.5428 -1.8556 1.2337 -179.3277 -178.887 0.5516 179.7669 -0.8479 -1.0657 178.3195 179.5564 0.1032 0.3128 -179.1404 0.0401 -179.9639 -179.8697 0.1263 0.2764 -179.9091 -179.4847 0.3297 -0.1416 -179.987 179.8625 0.017 -0.0179 179.8273 -179.8306 0.0146 179.9492 59.9214 -60.0342 -60.5643 179.4078 59.4523 60.4395 -59.5883</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.0927"
                                 y3="-1.6157"
                                 z3="0.9896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.8364"
                                 y3="-2.5358"
                                 z3="0.3478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.6122"
                                 y3="2.8478"
                                 z3="-0.1056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.5920"
                                 y3="-4.1114"
                                 z3="0.0288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.5575"
                                 y3="-0.0059"
                                 z3="-0.3466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.7942"
                                 y3="1.5820"
                                 z3="-0.1138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8485"
                                 y3="-4.3765"
                                 z3="0.0906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3759"
                                 y3="-5.2417"
                                 z3="-0.4751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1854"
                                 y3="-2.8908"
                                 z3="0.4077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2642"
                                 y3="-0.8047"
                                 z3="-0.5872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2554"
                                 y3="-4.9194"
                                 z3="1.4449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5547"
                                 y3="-5.1670"
                                 z3="-1.9774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2189"
                                 y3="0.3676"
                                 z3="-0.3393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7152"
                                 y3="0.7798"
                                 z3="-0.1579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.5708"
                                 y3="1.9010"
                                 z3="-0.1119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3040"
                                 y3="1.8211"
                                 z3="1.0721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.1959"
                                 y3="2.2992"
                                 z3="-1.2936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.2870"
                                 y3="2.5374"
                                 z3="-0.1073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.8570"
                                 y3="0.2141"
                                 z3="0.4095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.7175"
                                 y3="2.1214"
                                 z3="-0.5395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.6619"
                                 y3="2.1392"
                                 z3="1.0745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.5539"
                                 y3="2.6174"
                                 z3="-1.2914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.0012"
                                 y3="0.9900"
                                 z3="0.5953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.8618"
                                 y3="2.8973"
                                 z3="-0.3537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.0036"
                                 y3="2.3316"
                                 z3="0.2136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.4359"
                                 y3="2.1725"
                                 z3="0.8438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.8363"
                                 y3="2.0496"
                                 z3="0.2823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.1137"
                                 y3="-5.0961"
                                 z3="-0.6931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.4249"
                                 y3="-3.4760"
                                 z3="-0.1322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.3564"
                                 y3="-5.2677"
                                 z3="0.0096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.8782"
                                 y3="-6.1789"
                                 z3="-0.1998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.6577"
                                 y3="-0.4760"
                                 z3="-1.0707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.7424"
                                 y3="-1.5161"
                                 z3="-1.2690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.0193"
                                 y3="-4.2191"
                                 z3="2.2517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.7395"
                                 y3="-5.8598"
                                 z3="1.6648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.3325"
                                 y3="-5.1122"
                                 z3="1.4681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.0683"
                                 y3="-4.2498"
                                 z3="-2.2813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.5884"
                                 y3="-5.1880"
                                 z3="-2.4921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.1444"
                                 y3="-6.0183"
                                 z3="-2.3318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.7593"
                                 y3="-1.0028"
                                 z3="-0.3769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.8235"
                                 y3="1.5244"
                                 z3="2.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.6328"
                                 y3="2.3646"
                                 z3="-2.2210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.8678"
                                 y3="-0.8300"
                                 z3="0.7121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.8629"
                                 y3="2.5883"
                                 z3="-1.0181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.1890"
                                 y3="2.0913"
                                 z3="2.0226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.0354"
                                 y3="2.9265"
                                 z3="-2.2150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.8904"
                                 y3="0.5495"
                                 z3="1.0369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.8671"
                                 y3="3.9398"
                                 z3="-0.6586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.8951"
                                 y3="2.9352"
                                 z3="0.3563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.4592"
                                 y3="2.7494"
                                 z3="1.7749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.0739"
                                 y3="1.1572"
                                 z3="1.0492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.4994"
                                 y3="1.5447"
                                 z3="0.9904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.8273"
                                 y3="1.4862"
                                 z3="-0.6568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.2490"
                                 y3="3.0382"
                                 z3="0.0558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 3 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.3741999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27N3OS2/c1-4-24(5-2)21(26)27-16-20(22-17-10-8-7-9-11-17)23-18-12-14-19(15-13-18)25-6-3/h7-15,22H,4-6,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,27,7,8,26,25,23,24,19,20,16,17,21,22,10,14,15,18,13,9,5,6,4,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:54SS1ONNN2CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s2s4;s1;s7;s8;s5s6s10;s5;s6;s15;s15;s3;s14;s14;s16s18;s17s18;s19;s20;s23s24;s3;s26;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1550146 0.1123034 0.0698969</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-13.98039 -9.99728 -9.99137 -9.95412 -9.94748 -9.94376 -9.93920 -9.93848 -9.93454 -9.91718 -9.90519 -9.90349 -9.90191 -9.89834 -9.89633 -9.89600 -9.89323 -9.88661 -9.88459 -9.88331 -9.88264 -9.87470 -7.69675 -7.64359 -5.72030 -5.71501 -5.70445 -5.66665 -5.66124 -5.65361 -0.97150 -0.90355 -0.90089 -0.84033 -0.78230 -0.77027 -0.76039 -0.72808 -0.71405 -0.69674 -0.68313 -0.67952 -0.66850 -0.66500 -0.64829 -0.62096 -0.59337 -0.58937 -0.58024 -0.56630 -0.55809 -0.54440 -0.52943 -0.50716 -0.50171 -0.49199 -0.47613 -0.47122 -0.45681 -0.44994 -0.44105 -0.42988 -0.42254 -0.41948 -0.41300 -0.41081 -0.40159 -0.39783 -0.39299 -0.38411 -0.38175 -0.37633 -0.36928 -0.36439 -0.35982 -0.35542 -0.35156 -0.34991 -0.34611 -0.34350 -0.33589 -0.32616 -0.32467 -0.31859 -0.31668 -0.31441 -0.31246 -0.30898 -0.30334 -0.30127 -0.28129 -0.27506 -0.25207 -0.24620 -0.22814 -0.22406 -0.21441 -0.20961 -0.20255 -0.18776 -0.16942 -0.15807</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.08380 -0.04648 -0.03352 -0.02125 -0.00658 0.00100 0.01057 0.03242 0.05547 0.06884 0.07735 0.08250 0.08614 0.08773 0.09478 0.09603 0.10359 0.11066 0.11440 0.11970 0.12081 0.12624 0.13065 0.13371 0.13536 0.13939 0.14287 0.14536 0.15280 0.15639 0.15876 0.16360 0.16581 0.17088 0.17286 0.17494 0.17507 0.17857 0.18068 0.18484 0.18882 0.19412 0.19593 0.20330 0.20594 0.20718 0.20992 0.21738 0.22607 0.22828 0.23547 0.23802 0.24243 0.24674 0.24992 0.25467 0.26364 0.26525 0.26864 0.27275 0.27932 0.28115 0.28514 0.28738 0.29372 0.29963 0.30987 0.31138 0.32088 0.32218 0.32586 0.33189 0.33516 0.34016 0.34263 0.34310 0.35028 0.35162 0.35953 0.36224 0.36813 0.37519 0.37936 0.38307 0.38657 0.38851 0.39319 0.39521 0.39745 0.39835 0.40798 0.40991 0.41570 0.41748 0.42236 0.42987 0.43418 0.44144 0.44590 0.44721 0.44881 0.46477 0.46753 0.47004 0.47223 0.48734 0.48949 0.49526 0.49819 0.50722 0.52685 0.53288 0.54047 0.54609 0.55659 0.57206 0.57358 0.58921 0.59782 0.60961 0.62018 0.62506 0.63995 0.64866 0.65292 0.66338 0.66925 0.67246 0.67462 0.68608 0.69490 0.70029 0.71186 0.72198 0.73464 0.75289 0.75666 0.77528 0.79534 0.81768 0.82526 0.84660 0.85973 0.87151 0.87725 0.88820 0.89691 0.90357 0.90612 0.90798 0.92549 0.93013 0.94406 0.94791 0.95184 0.95629 0.96870 0.97911 0.98629 1.00349 1.00817 1.02910 1.03713 1.04374 1.05199 1.06984 1.07103 1.08285 1.08722 1.09227 1.09794 1.10383 1.10738 1.10791 1.12324 1.12898 1.13169 1.13498 1.14859 1.17248 1.17597 1.18704 1.20077 1.22372 1.26590 1.27411 1.29377 1.31183 1.32572 1.37076 1.38840 1.40699 1.41671 1.45432 1.49951 1.50605 1.53857 1.82645 5.14338 5.14779 5.19050 5.19647 5.22059 5.29459 7.40404 7.52933 22.28745 22.33597 22.41827 22.47894 22.51219 22.52110 22.52123 22.54540 22.56268 22.56640 22.60128 22.62224 22.62984 22.64402 22.64896 22.65065 22.66732 22.68537 22.73192 22.79755 22.82037 31.45845 31.50957 31.59375 41.59850 191.63774 191.79910</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.904976"
                                 y3="-0.115859"
                                 z3="-1.34539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.362769"
                                 y3="1.549964"
                                 z3="-0.658188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.522982"
                                 y3="-4.73349"
                                 z3="0.976977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.046509"
                                 y3="-5.798455"
                                 z3="-0.686048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.326477"
                                 y3="-3.444831"
                                 z3="-1.018319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.450621"
                                 y3="-0.66021"
                                 z3="-1.567592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9546"
                                 y3="-5.24735"
                                 z3="0.715752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.471687"
                                 y3="-5.808417"
                                 z3="-0.098281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.610762"
                                 y3="0.344852"
                                 z3="-1.127476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.153842"
                                 y3="0.471613"
                                 z3="-1.02367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.922048"
                                 y3="2.012865"
                                 z3="-0.288102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.774095"
                                 y3="1.32227"
                                 z3="0.618911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.343876"
                                 y3="3.292019"
                                 z3="-0.760045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.425435"
                                 y3="3.12556"
                                 z3="0.517075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.318847"
                                 y3="-0.290836"
                                 z3="-1.329049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.296462"
                                 y3="1.753248"
                                 z3="-0.423558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.01326"
                                 y3="1.869083"
                                 z3="1.023857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.579801"
                                 y3="3.834501"
                                 z3="-0.37528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.599393"
                                 y3="0.215986"
                                 z3="-1.036044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.588519"
                                 y3="2.243813"
                                 z3="-0.133897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.745429"
                                 y3="1.48905"
                                 z3="-0.433607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.539736"
                                 y3="3.081503"
                                 z3="1.782126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.761422"
                                 y3="3.980339"
                                 z3="1.955747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.027246"
                                 y3="-5.437322"
                                 z3="1.627464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.54742"
                                 y3="-3.762877"
                                 z3="1.502926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.090024"
                                 y3="-5.815931"
                                 z3="-1.787668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.472047"
                                 y3="-6.679177"
                                 z3="-0.34429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.434485"
                                 y3="-0.177754"
                                 z3="-1.656363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.172315"
                                 y3="-1.154675"
                                 z3="-2.517117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.517887"
                                 y3="-4.537188"
                                 z3="0.08736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.941725"
                                 y3="-6.228848"
                                 z3="0.208664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.49204"
                                 y3="-5.364784"
                                 z3="1.67408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.04329"
                                 y3="-4.941989"
                                 z3="-0.470886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.457337"
                                 y3="-5.775014"
                                 z3="1.006249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.99766"
                                 y3="-6.729911"
                                 z3="-0.40663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.951581"
                                 y3="-1.05428"
                                 z3="-1.774342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.443765"
                                 y3="0.368274"
                                 z3="1.046987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.680055"
                                 y3="3.843087"
                                 z3="-1.43377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.211779"
                                 y3="-1.27925"
                                 z3="-1.794122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.398224"
                                 y3="2.332233"
                                 z3="-0.20336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.632748"
                                 y3="1.313406"
                                 z3="1.734307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.909826"
                                 y3="4.810472"
                                 z3="-0.744782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.484485"
                                 y3="-0.383402"
                                 z3="-1.278125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.687493"
                                 y3="3.232174"
                                 z3="0.33004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.741825"
                                 y3="1.883071"
                                 z3="-0.206015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.017763"
                                 y3="2.921059"
                                 z3="2.748854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.824222"
                                 y3="2.091276"
                                 z3="1.368225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.481144"
                                 y3="3.515501"
                                 z3="2.654133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.265864"
                                 y3="4.141399"
                                 z3="0.987708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.465771"
                                 y3="4.963615"
                                 z3="2.359678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 3 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.3741999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27N3OS2/c1-4-24(5-2)21(26)27-16-20(22-17-10-8-7-9-11-17)23-18-12-14-19(15-13-18)25-6-3/h7-15,22H,4-6,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,27,7,8,26,25,23,24,19,20,16,17,21,22,10,14,15,18,13,9,5,6,4,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:54SS1ONNN2CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s2s4;s1;s7;s8;s5s6s10;s5;s6;s15;s15;s3;s14;s14;s16s18;s17s18;s19;s20;s23s24;s3;s26;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1698674 0.0901954 0.0629867</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= 318 319 319 319 319 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 25200 NPrTT= 124897 LenC2= 19423 LenP2D= 56095.</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= 340 RedAO= T EigKep= 6.24D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 313 314 314 314 314 MxSgAt= 54 MxSgA2= 54.</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">-1849.91746493739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1849.70869952984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.208765407549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1849.49243376571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.216265764123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.28670064972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.794266884005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.31220259933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025501949613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.39170227975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079499680416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41043068501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018728405263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41283899498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002408309967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41333142983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000492434856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41338633421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054904373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41339071376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004379550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41351252909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121815336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41352290438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010375284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41352129403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001610350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41352323866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001944632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41352330393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41352330977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41352331000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41352331006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.41352331001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000051</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">-1850.41352331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.844502171934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.792304380142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.373905114509e+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=      369538 IEndB=      369538 NGot=   939524096 MDV=   939287139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939287139 LenY=   939171098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.23758776e+00 -2.62248567e+00 -4.60612297e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021387020 0.007392200 0.043040975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013306684 -0.006456182 -0.003757477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020376879 0.014111942 -0.027338188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010676305 0.024987016 0.006992266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005680551 -0.008258624 -0.000179365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026693976 -0.001764147 -0.002835466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007504147 0.003819976 -0.000992750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011857514 -0.002421489 0.004251438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006001099 -0.041556073 -0.017159470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015306726 0.010713112 -0.026048709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004238339 -0.004951941 0.008576006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538591 -0.000122516 -0.011149188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013950891 0.001288555 -0.000843968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019332640 0.003866957 -0.001771938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011495234 -0.006751955 0.001721367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003950767 0.000962542 0.011943222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004350933 0.005483020 -0.011808277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010354780 -0.003426721 0.007417622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006296486 -0.012482944 0.004214335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003375238 0.019296988 -0.009961334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010674110 -0.002874866 0.013634266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002355609 0.005308772 -0.012784628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007045481 -0.004873810 0.002096649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119598 0.004866583 -0.001534365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013305875 0.009180545 0.003146066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018529081 -0.008245626 0.012417255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003834209 0.006175838 -0.007132239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002097888 -0.004497211 -0.005248405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001199470 0.008192469 -0.000255125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005926812 0.004755354 0.004175286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005768985 -0.003631850 0.002644684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006574266 0.005229378 0.001609749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002889300 -0.006056211 -0.004640946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001167604 0.005459544 0.002960603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002807056 -0.006178861 0.001371634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007201372 -0.002064061 0.000857003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003997090 0.004910836 0.000763757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006434471 -0.001075962 -0.003942922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003516138 -0.005238542 -0.002729944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005821111 -0.004795499 0.000343273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004074490 -0.002086017 0.002763527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004368437 0.000282282 -0.003746590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001574271 -0.006922805 0.002459104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007226588 -0.002618688 0.001646022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005220224 -0.000133405 0.003024033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005029520 0.001609925 -0.003432179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004885078 -0.003138874 0.002581456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000741099 0.005761321 -0.002065437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005591966 0.003496879 0.001274862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709802 0.002114216 0.009924770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008006508 -0.004728461 0.002746676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003898226 -0.003108736 0.005159309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339819 -0.004514198 -0.004237125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003537689 0.005710027 -0.000161178</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043040975</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009335545</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">-1850.47061304675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47062738368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014336934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47062722678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47062743965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47062745211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47062745676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47062745715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47062745712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47062745716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1850.47062746</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">1.842922503574e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.662032533373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.309608193657e+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=      369538 IEndB=      369538 NGot=   939524096 MDV=   939287139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939287139 LenY=   939171098</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="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-88.113810 -88.053494 -18.780139 -14.070507 -14.024163 -13.978991 -10.012779 -9.982271 -9.962044 -9.953270 -9.951765 -9.951262 -9.941829 -9.940044 -9.927774 -9.910476 -9.903227 -9.899744 -9.897998 -9.896151 -9.895051 -9.894458 -9.893939 -9.892340 -9.890127 -9.889897 -9.883065 -7.714622 -7.655547 -5.737770 -5.732524 -5.724612 -5.679265 -5.671025 -5.667168 -0.955482 -0.910254 -0.887378 -0.824537 -0.765634 -0.754953 -0.750982 -0.726222 -0.708932 -0.697701 -0.673744 -0.668918 -0.663248 -0.661409 -0.645075 -0.625612 -0.596492 -0.591442 -0.576898 -0.563230 -0.546657 -0.540256 -0.525014 -0.500947 -0.494599 -0.480566 -0.473332 -0.467216 -0.445946 -0.442664 -0.431723 -0.425581 -0.424108 -0.418915 -0.411201 -0.405634 -0.398244 -0.389078 -0.385200 -0.376719 -0.375776 -0.369130 -0.367550 -0.364003 -0.359730 -0.356584 -0.354632 -0.352701 -0.346832 -0.343249 -0.337667 -0.333808 -0.331335 -0.326664 -0.317212 -0.316145 -0.311718 -0.306880 -0.302226 -0.291839 -0.286227 -0.276011 -0.271251 -0.239393 -0.230473 -0.220152 -0.213320 -0.212625 -0.210226 -0.199576 -0.179415 -0.158711 -0.070630 -0.058217 -0.031323 -0.024169 -0.015658 -0.010532 -0.006559 0.033179 0.055642 0.063139 0.071117 0.073448 0.075294 0.088511 0.092671 0.094346 0.101071 0.103868 0.112875 0.116910 0.117950 0.123303 0.127905 0.134360 0.136985 0.140097 0.143955 0.146307 0.149600 0.154061 0.156116 0.158200 0.163640 0.164312 0.165842 0.166399 0.167518 0.171421 0.176367 0.181984 0.185217 0.186990 0.188982 0.190973 0.193817 0.196572 0.200087 0.208706 0.220409 0.222900 0.227726 0.234220 0.237393 0.241564 0.245318 0.254170 0.262773 0.270694 0.272155 0.273029 0.276543 0.279505 0.281202 0.285683 0.293104 0.295656 0.301050 0.310430 0.313152 0.316029 0.319048 0.323206 0.329184 0.331636 0.334264 0.340749 0.346622 0.351952 0.356007 0.360678 0.366380 0.367512 0.369421 0.376498 0.377502 0.386048 0.387667 0.391054 0.393991 0.396396 0.402719 0.406125 0.408738 0.412208 0.417674 0.419972 0.423225 0.432875 0.440251 0.442823 0.444638 0.447461 0.452124 0.457669 0.462093 0.474461 0.475591 0.481291 0.494000 0.502669 0.511150 0.528536 0.537947 0.543501 0.547023 0.559118 0.582048 0.593209 0.602576 0.605959 0.620115 0.624689 0.629476 0.633729 0.637523 0.651578 0.654111 0.662808 0.669898 0.685226 0.688049 0.692398 0.712429 0.717022 0.730424 0.734265 0.746436 0.756911 0.789752 0.816016 0.824137 0.832212 0.844072 0.854820 0.869018 0.870383 0.880620 0.908182 0.917917 0.921762 0.926622 0.933406 0.943592 0.948000 0.950558 0.962130 0.975760 0.982340 1.007031 1.014815 1.022958 1.029260 1.036865 1.051397 1.060479 1.063883 1.072181 1.075077 1.077679 1.081136 1.086018 1.088602 1.105609 1.110115 1.118516 1.127486 1.135149 1.143003 1.148118 1.153998 1.160580 1.201067 1.207662 1.217967 1.256156 1.276873 1.290155 1.298768 1.308956 1.363679 1.381992 1.395165 1.417683 1.457782 1.506406 1.510610 1.548688 1.816117 5.139890 5.159395 5.168333 5.189487 5.254950 5.320253 7.393853 7.508379 22.298618 22.325454 22.381111 22.463930 22.483276 22.504332 22.512147 22.548717 22.565703 22.574127 22.586872 22.598314 22.613436 22.624813 22.630758 22.639681 22.647977 22.691218 22.717889 22.786241 22.791910 31.461895 31.532795 31.593742 41.576881 191.635659 191.761175</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">121.096079 121.096013 29.116161 22.046790 22.044277 22.045080 15.959441 15.957992 15.958652 15.958689 15.957042 15.959644 15.955019 15.957100 15.956183 15.957172 15.957245 15.954798 15.954415 15.956113 15.954930 15.954456 15.955062 15.955892 15.956388 15.956296 15.954364 18.393026 18.391216 17.452669 17.461183 17.472370 17.450212 17.464069 17.467810 2.523202 1.866281 1.868958 1.897594 1.588538 1.739271 1.650270 1.482390 1.605243 1.571106 1.709423 1.611489 1.772931 1.762861 1.771479 1.791153 1.589662 1.659640 1.567917 1.558858 1.547744 1.474360 1.573045 1.460193 1.449029 1.239137 1.421754 1.327785 1.506106 1.389133 1.212449 1.240513 1.025782 1.254184 1.375227 1.361409 1.176407 1.277467 1.286528 1.440509 1.491412 1.291638 1.201587 1.388153 1.206543 1.208202 1.305762 1.261820 1.381172 1.160600 1.343575 1.151964 1.439650 1.166261 1.156394 1.318925 1.390005 1.366334 1.561136 1.414974 1.531671 1.416824 2.028345 1.502413 1.851137 1.246894 1.550251 1.311720 1.847495 1.888206 1.633700 1.735617 1.939662 1.882723 1.421065 1.371355 2.133327 1.928008 1.709063 1.949369 2.132954 2.035944 1.471135 1.100208 1.352034 1.221411 1.176820 1.173717 1.422049 1.381978 1.686235 1.600623 1.348666 1.279454 1.162541 1.185269 1.325646 1.240475 1.184597 1.267630 1.325356 0.934819 1.364733 1.264015 1.308074 1.278618 1.056599 1.152198 1.311288 1.374403 1.627605 1.408387 1.422015 1.125196 1.521416 1.475631 1.384561 1.476655 1.507544 1.692527 0.987994 1.389694 1.746212 1.235321 1.342759 1.418045 1.187483 1.346263 1.617907 1.213087 1.383763 1.477469 1.371105 1.439579 1.400380 1.581075 1.310361 1.389661 1.492130 1.621368 1.875922 1.569841 1.633295 1.809439 1.682236 1.597793 1.746102 1.600235 1.559818 2.356245 1.658570 1.818313 1.888828 1.901409 1.787071 1.998782 1.911405 1.835208 1.708880 1.584304 1.631124 1.992451 1.773709 1.678781 1.737014 1.805425 1.857887 2.265181 1.885318 1.943173 1.946409 2.212996 2.466676 2.049836 2.090713 1.840966 2.016545 2.124544 2.009899 2.246846 1.955933 2.087149 1.807465 2.048053 2.455525 2.584409 2.463615 2.538400 2.085935 2.322970 2.199039 2.464171 2.709025 2.756634 2.565884 2.319926 3.046107 2.332844 2.531135 2.330644 1.962227 2.399257 2.373238 2.610983 2.552506 2.636206 2.521929 2.412423 2.445509 2.456112 2.572555 2.502631 2.767882 2.574136 2.492583 2.839632 2.987484 3.001855 3.005322 2.764994 2.908933 2.870612 2.928238 2.883420 2.919411 2.891632 2.925283 2.962127 2.805425 2.937996 2.710890 2.789858 2.935250 2.837090 2.974527 2.877789 2.703967 2.973755 2.578638 2.604057 2.668279 2.703513 2.659696 2.705944 2.727270 2.804926 2.865692 2.694355 2.684506 2.822076 2.749140 2.763364 2.753437 2.668833 2.758007 2.642586 3.035075 2.662073 2.690107 2.720079 2.831135 2.772232 3.225891 2.828415 3.426703 3.365824 3.107419 3.608318 3.881459 5.386295 13.845552 13.871775 13.863567 13.913467 13.854136 13.872390 29.736278 29.771474 57.409348 57.409222 57.394675 57.408000 57.407830 57.404752 57.409622 57.408522 57.408186 57.406854 57.408054 57.378626 57.384778 57.383605 57.382724 57.392305 57.391610 57.396251 57.397632 57.381138 57.382511 80.071137 80.070486 80.069004 105.841440 495.179255 495.306055</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.842922503574D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20352.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-26T22:53:04.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  <atom elementType="H"
                        id="a35"
                        x3="-1.94172455"
                        y3="-6.22884751"
                        z3="0.20866448"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.49204001"
                        y3="-5.36478378"
                        z3="1.67407987"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.04329002"
                        y3="-4.94198883"
                        z3="-0.47088595"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.45733694"
                        y3="-5.77501429"
                        z3="1.0062492"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.99766036"
                        y3="-6.72991136"
                        z3="-0.40663042"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.95158108"
                        y3="-1.05427967"
                        z3="-1.77434151"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.44376451"
                        y3="0.36827362"
                        z3="1.04698688"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.68005475"
                        y3="3.84308688"
                        z3="-1.43377024"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.21177922"
                        y3="-1.27924961"
                        z3="-1.79412222"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.39822449"
                        y3="2.33223331"
                        z3="-0.20336018"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.63274824"
                        y3="1.31340565"
                        z3="1.73430661"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.90982584"
                        y3="4.81047164"
                        z3="-0.74478236"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.48448467"
                        y3="-0.38340246"
                        z3="-1.27812505"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.68749256"
                        y3="3.23217397"
                        z3="0.33003976"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.74182501"
                        y3="1.88307113"
                        z3="-0.20601453"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.01776256"
                        y3="2.92105903"
                        z3="2.7488542"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.82422198"
                        y3="2.09127583"
                        z3="1.36822499"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.48114392"
                        y3="3.51550134"
                        z3="2.65413311"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.26586437"
                        y3="4.14139878"
                        z3="0.98770827"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.46577052"
                        y3="4.96361491"
                        z3="2.35967751"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.3741999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H27N3OS2/c1-4-24(5-2)21(26)27-16-20(22-17-10-8-7-9-11-17)23-18-12-14-19(15-13-18)25-6-3/h7-15,22H,4-6,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,27,7,8,26,25,23,24,19,20,16,17,21,22,10,14,15,18,13,9,5,6,4,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:54SS1ONNN2CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s2s4;s1;s7;s8;s5s6s10;s5;s6;s15;s15;s3;s14;s14;s16s18;s17s18;s19;s20;s23s24;s3;s26;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000060033</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-May-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">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H27N3OS2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.74348"
                        y3="-2.07824"
                        z3="-0.33906"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.26144"
                        y3="-3.27598"
                        z3="-2.45734"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.63531"
                        y3="3.7670"
                        z3="0.84211"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.27559"
                        y3="-4.58856"
                        z3="-0.27382"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.90498"
                        y3="-0.11586"
                        z3="-1.34539"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.36277"
                        y3="1.54996"
                        z3="-0.65819"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.52298"
                        y3="-4.73349"
                        z3="0.97698"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.04651"
                        y3="-5.79846"
                        z3="-0.68605"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32648"
                        y3="-3.44483"
                        z3="-1.01832"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.45062"
                        y3="-0.66021"
                        z3="-1.56759"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9546"
                        y3="-5.24735"
                        z3="0.71575"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.47169"
                        y3="-5.80842"
                        z3="-0.09828"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.61076"
                        y3="0.34485"
                        z3="-1.12748"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15384"
                        y3="0.47161"
                        z3="-1.02367"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.92205"
                        y3="2.01287"
                        z3="-0.2881"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.7741"
                        y3="1.32227"
                        z3="0.61891"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.34388"
                        y3="3.29202"
                        z3="-0.76005"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.42544"
                        y3="3.12556"
                        z3="0.51708"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.31885"
                        y3="-0.29084"
                        z3="-1.32905"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.29646"
                        y3="1.75325"
                        z3="-0.42356"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.01326"
                        y3="1.86908"
                        z3="1.02386"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.5798"
                        y3="3.8345"
                        z3="-0.37528"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.59939"
                        y3="0.21599"
                        z3="-1.03604"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.58852"
                        y3="2.24381"
                        z3="-0.1339"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.74543"
                        y3="1.48905"
                        z3="-0.43361"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.53974"
                        y3="3.0815"
                        z3="1.78213"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.76142"
                        y3="3.98034"
                        z3="1.95575"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.02725"
                        y3="-5.43732"
                        z3="1.62746"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.54742"
                        y3="-3.76288"
                        z3="1.50293"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.09002"
                        y3="-5.81593"
                        z3="-1.78767"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.47205"
                        y3="-6.67918"
                        z3="-0.34429"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.43449"
                        y3="-0.17775"
                        z3="-1.65636"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.17232"
                        y3="-1.15468"
                        z3="-2.51712"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.51789"
                        y3="-4.53719"
                        z3="0.08736"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.94173"
                        y3="-6.22885"
                        z3="0.20866"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.49204"
                        y3="-5.36478"
                        z3="1.67408"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.04329"
                        y3="-4.94199"
                        z3="-0.47089"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.45734"
                        y3="-5.77501"
                        z3="1.00625"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.99766"
                        y3="-6.72991"
                        z3="-0.40663"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.95158"
                        y3="-1.05428"
                        z3="-1.77434"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.44377"
                        y3="0.36827"
                        z3="1.04699"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.68006"
                        y3="3.84309"
                        z3="-1.43377"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.21178"
                        y3="-1.27925"
                        z3="-1.79412"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.39822"
                        y3="2.33223"
                        z3="-0.20336"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.63275"
                        y3="1.31341"
                        z3="1.73431"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.90983"
                        y3="4.81047"
                        z3="-0.74478"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.48449"
                        y3="-0.3834"
                        z3="-1.27813"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.68749"
                        y3="3.23217"
                        z3="0.33004"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.74183"
                        y3="1.88307"
                        z3="-0.20602"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.01776"
                        y3="2.92106"
                        z3="2.74885"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.82422"
                        y3="2.09128"
                        z3="1.36823"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.48114"
                        y3="3.5155"
                        z3="2.65413"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.26586"
                        y3="4.1414"
                        z3="0.98771"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.46577"
                        y3="4.96362"
                        z3="2.35968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
               </bondArray>
               <formula concise="C 21 H 27 N 3 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.3741999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H27N3OS2/c1-4-24(5-2)21(26)27-16-20(22-17-10-8-7-9-11-17)23-18-12-14-19(15-13-18)25-6-3/h7-15,22H,4-6,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,27,7,8,26,25,23,24,19,20,16,17,21,22,10,14,15,18,13,9,5,6,4,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:54SS1ONNN2CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s2s4;s1;s7;s8;s5s6s10;s5;s6;s15;s15;s3;s14;s14;s16s18;s17s18;s19;s20;s23s24;s3;s26;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;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-3080.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=000060033-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000060033</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000207 0.000046 0.080174 0.023504</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.362728e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2659.0311486838</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H27N3OS2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.684038"
                                 y3="-1.695288"
                                 z3="0.13563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.308194"
                                 y3="-0.906174"
                                 z3="1.69526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.298753"
                                 y3="-0.300208"
                                 z3="0.082525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.121389"
                                 y3="-2.815874"
                                 z3="-0.249141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.353958"
                                 y3="1.656488"
                                 z3="0.576947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.003263"
                                 y3="1.711847"
                                 z3="0.319927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.430812"
                                 y3="-3.632432"
                                 z3="-1.288151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.574297"
                                 y3="-3.105685"
                                 z3="-0.067039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.503888"
                                 y3="-1.85819"
                                 z3="0.503539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.135792"
                                 y3="-0.3103"
                                 z3="1.313386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.841222"
                                 y3="-4.942475"
                                 z3="-0.724243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.461149"
                                 y3="-2.220822"
                                 z3="-0.96549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.093543"
                                 y3="1.076844"
                                 z3="0.677438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.754028"
                                 y3="2.886841"
                                 z3="-0.001387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.287367"
                                 y3="1.119722"
                                 z3="0.27031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.571796"
                                 y3="-0.079657"
                                 z3="-0.441144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.378848"
                                 y3="1.816105"
                                 z3="0.870829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.95141"
                                 y3="0.106338"
                                 z3="0.099221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.150402"
                                 y3="3.173108"
                                 z3="0.002219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.851028"
                                 y3="3.82546"
                                 z3="-0.57292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.888939"
                                 y3="-0.58499"
                                 z3="-0.532185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.686929"
                                 y3="1.312577"
                                 z3="0.798527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.633852"
                                 y3="4.37088"
                                 z3="-0.558261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.354388"
                                 y3="5.019827"
                                 z3="-1.133352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.738734"
                                 y3="5.305346"
                                 z3="-1.133138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.629358"
                                 y3="-1.536048"
                                 z3="-0.648861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.134885"
                                 y3="-1.74509"
                                 z3="-0.506534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.178832"
                                 y3="-3.851393"
                                 z3="-2.071596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.641389"
                                 y3="-3.021447"
                                 z3="-1.760187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.824457"
                                 y3="-2.940494"
                                 z3="0.994044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.721341"
                                 y3="-4.176725"
                                 z3="-0.298832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.866099"
                                 y3="-0.621604"
                                 z3="1.641924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.85134"
                                 y3="-0.348773"
                                 z3="2.156036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.075565"
                                 y3="-4.730828"
                                 z3="0.04092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.626599"
                                 y3="-5.571706"
                                 z3="-0.26829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.368281"
                                 y3="-5.522007"
                                 z3="-1.537566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.32785"
                                 y3="-1.157867"
                                 z3="-0.703535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.219669"
                                 y3="-2.355073"
                                 z3="-2.035524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.524133"
                                 y3="-2.483997"
                                 z3="-0.818251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.118168"
                                 y3="1.070728"
                                 z3="0.950676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.761185"
                                 y3="-0.598535"
                                 z3="-0.966644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.172501"
                                 y3="2.755479"
                                 z3="1.393548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.849264"
                                 y3="2.451528"
                                 z3="0.444521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.216565"
                                 y3="3.600408"
                                 z3="-0.561172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.068196"
                                 y3="-1.502412"
                                 z3="-1.100942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.523618"
                                 y3="1.839598"
                                 z3="1.267746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.710585"
                                 y3="4.575237"
                                 z3="-0.546426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.650149"
                                 y3="5.736007"
                                 z3="-1.572697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.115217"
                                 y3="6.237145"
                                 z3="-1.568875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.337531"
                                 y3="-1.425814"
                                 z3="-1.714434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.062233"
                                 y3="-2.386698"
                                 z3="-0.21578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.444557"
                                 y3="-2.663827"
                                 z3="-1.037422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.414703"
                                 y3="-1.842759"
                                 z3="0.556322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.687546"
                                 y3="-0.890493"
                                 z3="-0.932717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 27 N 3 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.3741999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H27N3OS2/c1-4-24(5-2)21(26)27-16-20(22-17-10-8-7-9-11-17)23-18-12-14-19(15-13-18)25-6-3/h7-15,22H,4-6,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,27,7,8,26,25,23,24,19,20,16,17,21,22,10,14,15,18,13,9,5,6,4,3,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1/rA:54SS1ONNN2CCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s1s2s4;s1;s7;s8;s5s6s10;s5;s6;s15;s15;s3;s14;s14;s16s18;s17s18;s19;s20;s23s24;s3;s26;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1698673 0.0901954 0.0629867</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= 25200 NPrTT= 124897 LenC2= 19423 LenP2D= 56095.</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= 340 RedAO= T EigKep= 6.24D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 313 314 314 314 314 MxSgAt= 54 MxSgA2= 54.</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">-1850.00370493696</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1849.71526876248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.288436174485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1849.91200112175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196732359273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.14202213688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230021015132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.38351481994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241492683055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.45860974326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075094923326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.46734232046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008732577204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.46995406013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002611739665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47052684047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000572780339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47056389143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037050960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47057509210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011200675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47066531248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090220376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47067368337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008370887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47067139663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002286741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47067419834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002801711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47067430023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47067430384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47067430410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47067430412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1850.47067430416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1850.47067430</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.842922142570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.662031473774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.309607508216e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      370102 IEndB=      370102 NGot=   939524096 MDV=   939286575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939286575 LenY=   939170534</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</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= 939523212 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 1.06D+03 1.87D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 2.62D+02 2.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 1.12D+00 8.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 5.12D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 8.38D-08 2.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 6.70D-12 2.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 2.15D-15 2.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 767 with 165 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 330.89 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">461.673 -36.400 339.568 1.967 11.946 191.423</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">800.672 -61.559 581.007 -28.418 59.515 376.546</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">PT8990.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-26T23:30:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-88.11382 -88.05352 -18.78014 -14.07053 -14.02417 -13.97899 -10.01281 -9.98227 -9.96205 -9.95328 -9.95177 -9.95126 -9.94182 -9.94004 -9.92777 -9.91048 -9.90323 -9.89974 -9.89799 -9.89615 -9.89505 -9.89445 -9.89393 -9.89234 -9.89012 -9.88989 -9.88306 -7.71463 -7.65557 -5.73778 -5.73254 -5.72463 -5.67929 -5.67105 -5.66719 -0.95548 -0.91027 -0.88738 -0.82454 -0.76564 -0.75496 -0.75098 -0.72623 -0.70893 -0.69770 -0.67375 -0.66892 -0.66325 -0.66141 -0.64507 -0.62561 -0.59650 -0.59145 -0.57690 -0.56323 -0.54666 -0.54025 -0.52501 -0.50095 -0.49460 -0.48057 -0.47333 -0.46722 -0.44595 -0.44267 -0.43172 -0.42558 -0.42411 -0.41892 -0.41120 -0.40564 -0.39825 -0.38908 -0.38520 -0.37672 -0.37578 -0.36913 -0.36755 -0.36401 -0.35973 -0.35659 -0.35463 -0.35270 -0.34683 -0.34324 -0.33767 -0.33381 -0.33133 -0.32667 -0.31721 -0.31616 -0.31172 -0.30688 -0.30223 -0.29184 -0.28623 -0.27601 -0.27125 -0.23939 -0.23049 -0.22015 -0.21332 -0.21262 -0.21025 -0.19958 -0.17941 -0.15871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.07065 -0.05822 -0.03132 -0.02417 -0.01567 -0.01053 -0.00656 0.03318 0.05563 0.06313 0.07111 0.07344 0.07528 0.08851 0.09267 0.09434 0.10107 0.10386 0.11287 0.11691 0.11794 0.12330 0.12789 0.13435 0.13698 0.14009 0.14395 0.14630 0.14961 0.15406 0.15611 0.15820 0.16364 0.16432 0.16584 0.16640 0.16752 0.17143 0.17636 0.18199 0.18522 0.18699 0.18898 0.19097 0.19381 0.19658 0.20008 0.20869 0.22043 0.22289 0.22771 0.23418 0.23736 0.24156 0.24530 0.25418 0.26278 0.27071 0.27215 0.27302 0.27654 0.27951 0.28118 0.28567 0.29311 0.29565 0.30107 0.31041 0.31315 0.31605 0.31908 0.32320 0.32919 0.33161 0.33426 0.34077 0.34662 0.35194 0.35597 0.36067 0.36637 0.36750 0.36942 0.37650 0.37750 0.38605 0.38766 0.39103 0.39400 0.39639 0.40273 0.40610 0.40875 0.41223 0.41769 0.41998 0.42322 0.43288 0.44024 0.44282 0.44462 0.44746 0.45210 0.45765 0.46206 0.47446 0.47556 0.48128 0.49401 0.50266 0.51115 0.52852 0.53798 0.54352 0.54699 0.55912 0.58201 0.59320 0.60258 0.60594 0.62011 0.62468 0.62946 0.63374 0.63752 0.65159 0.65411 0.66281 0.66994 0.68522 0.68803 0.69239 0.71240 0.71699 0.73043 0.73426 0.74643 0.75692 0.78973 0.81601 0.82413 0.83220 0.84406 0.85480 0.86902 0.87039 0.88062 0.90820 0.91792 0.92177 0.92662 0.93341 0.94360 0.94799 0.95056 0.96215 0.97577 0.98236 1.00702 1.01482 1.02297 1.02930 1.03688 1.05140 1.06048 1.06388 1.07218 1.07508 1.07768 1.08114 1.08601 1.08860 1.10560 1.11011 1.11852 1.12749 1.13513 1.14301 1.14811 1.15402 1.16060 1.20107 1.20767 1.21797 1.25616 1.27688 1.29014 1.29876 1.30893 1.36367 1.38195 1.39516 1.41768 1.45778 1.50640 1.51061 1.54871 1.81609 5.13987 5.15938 5.16830 5.18947 5.25493 5.32024 7.39383 7.50836 22.29862 22.32546 22.38108 22.46393 22.48327 22.50434 22.51214 22.54872 22.56570 22.57413 22.58688 22.59831 22.61344 22.62481 22.63077 22.63968 22.64798 22.69122 22.71789 22.78624 22.79191 31.46187 31.53279 31.59375 41.57688 191.63564 191.76115</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">S S O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">0.185915 -0.044691 -0.268696 0.015061 -0.400762 -0.122989 -0.376892 -0.362795 -0.420009 -0.860055 -0.638667 -0.637502 0.205165 0.415839 0.245643 -0.352468 -0.366686 0.326507 -0.455058 -0.336960 -0.354594 -0.353293 -0.199083 -0.223345 -0.260479 -0.240918 -0.686444 0.231656 0.251304 0.261885 0.217195 0.322869 0.321357 0.247063 0.216628 0.224309 0.251814 0.209703 0.223883 0.315299 0.240471 0.251560 0.233091 0.317319 0.240566 0.247568 0.221345 0.221140 0.223836 0.205119 0.203359 0.204443 0.231320 0.232155</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.185915 -0.044691 -0.268696 0.015061 -0.085463 -0.122989 0.106068 0.116284 -0.420009 -0.215829 0.049332 0.047898 0.205165 0.415839 0.245643 -0.111997 -0.115126 0.326507 -0.221968 -0.019640 -0.114028 -0.105726 0.022262 -0.002205 -0.036643 0.167560 -0.018526</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.31387061e-01 -2.68528878e+00 -1.03370787e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.61672993e+02 -3.63996836e+01 3.39568278e+02 1.96670505e+00 1.19458726e+01 1.91422967e+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">-4.2545 -3.3133 -0.0019 -0.0018 -0.0012 4.8361 16.1229 23.3026 24.6352</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">16.0389 23.3003 24.6221 27.9156 41.5135 44.3190 58.6725 65.2559 72.0526 81.1047 84.8694 98.0356 118.0322 119.1432 135.8107 140.2601 159.6844 165.4592 206.0499 212.4338 223.1544 242.6445 245.6266 265.5227 289.8818 295.4949 332.2497 340.5354 360.5353 366.4461 383.7832 385.7721 410.3247 416.7277 418.0439 446.7924 470.5827 504.5144 514.1863 521.8601 533.8373 562.0157 582.4824 582.8567 614.0149 631.1667 662.6372 698.0062 707.8788 717.6406 737.5673 743.2090 764.0388 771.9233 781.7105 784.7938 799.4425 812.8901 827.0223 831.2648 838.1869 848.2840 888.8106 902.6222 908.9117 918.1832 924.6009 951.1043 957.5494 959.9982 972.2848 983.6198 997.6762 1000.5350 1008.1398 1024.9872 1039.1491 1068.2829 1077.0931 1083.9101 1094.6986 1107.1800 1117.7787 1136.7328 1146.0244 1166.9483 1170.2506 1170.8387 1181.9436 1187.2714 1193.4116 1216.8573 1254.1632 1261.7404 1261.9426 1268.3000 1291.4125 1293.3849 1318.5865 1336.8677 1338.7326 1348.0135 1350.4876 1370.9215 1386.0415 1388.7230 1390.1889 1399.5314 1416.3585 1424.1409 1427.8031 1437.7418 1460.9571 1463.5367 1467.3190 1470.1337 1476.3484 1480.4286 1482.2986 1483.4425 1488.4223 1497.1010 1503.0711 1551.0732 1565.2298 1603.0274 1615.1643 1616.1862 1631.7919 2946.4633 2989.2685 2990.7943 2995.9788 2996.6736 3002.4448 3007.6666 3011.0540 3061.7653 3072.3549 3088.0603 3089.1931 3093.0707 3103.4170 3104.5496 3104.5829 3113.1233 3118.7643 3126.5604 3127.1053 3139.6855 3146.7988 3159.4378 3161.1193 3169.5610 3186.7279 3333.6823</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">4.6550 4.9044 4.3297 4.1443 3.6412 3.7351 5.8415 4.5406 3.6751 3.3367 4.2185 4.9730 2.6219 2.8346 3.3185 5.8898 5.7905 4.4391 1.2428 1.1188 3.6542 1.7339 1.9601 4.4379 3.4926 3.9917 3.8620 4.4535 3.4228 4.0486 5.4045 3.9859 2.9858 3.4802 3.2364 4.5681 4.2140 3.3834 4.1815 2.8788 3.3590 6.0825 4.6671 5.2044 6.3591 6.7457 5.5359 1.9037 5.2127 4.0513 3.5051 1.4219 1.7255 1.5519 1.1606 4.6628 1.3061 1.6699 2.3614 1.2052 1.8628 1.2657 2.9039 3.1888 2.4901 1.4407 1.3645 5.4798 1.4241 2.5909 1.3393 6.1737 2.5367 1.3034 2.7965 2.0889 2.8726 2.2706 1.8713 1.5435 1.8660 1.3878 1.9705 1.4380 1.8877 1.2767 1.1574 1.2698 1.3688 1.7324 2.6664 3.3916 2.1394 1.1942 1.3039 1.2778 1.2268 1.3060 1.4301 2.6645 1.2671 3.9632 1.2792 1.4255 1.2099 5.6484 1.2073 1.2777 1.2019 3.3788 1.8723 2.4075 1.0402 1.1012 1.0494 1.0584 1.2973 1.0533 1.5598 1.0762 1.6142 1.5741 1.3052 2.4703 6.9455 4.9735 4.3284 6.3017 3.7759 1.0552 1.0358 1.0357 1.0362 1.0651 1.1072 1.0611 1.0613 1.1028 1.1006 1.0999 1.0999 1.0989 1.1017 1.1017 1.1012 1.0873 1.0982 1.0887 1.0871 1.0938 1.0877 1.0938 1.0997 1.0972 1.0952 1.0798</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0007 0.0016 0.0015 0.0019 0.0037 0.0043 0.0118 0.0114 0.0112 0.0129 0.0179 0.0282 0.0215 0.0237 0.0361 0.0683 0.0870 0.0716 0.0311 0.0297 0.1072 0.0601 0.0697 0.1843 0.1729 0.2054 0.2512 0.3043 0.2621 0.3203 0.4690 0.3495 0.2962 0.3561 0.3332 0.5373 0.5498 0.5074 0.6514 0.4619 0.5640 1.1320 0.9330 1.0417 1.4126 1.5833 1.4322 0.5465 1.5390 1.2293 1.1234 0.4627 0.5935 0.5448 0.4178 1.6920 0.4918 0.6501 0.9516 0.4907 0.7711 0.5366 1.3516 1.5307 1.2120 0.7156 0.6873 2.9206 0.7693 1.4068 0.7460 3.5192 1.4876 0.7688 1.6746 1.2930 1.8276 1.5268 1.2791 1.0684 1.3175 1.0023 1.4506 1.0948 1.4607 1.0243 0.9339 1.0256 1.1266 1.4388 2.2374 2.9589 1.9827 1.1201 1.2234 1.2111 1.2054 1.2872 1.4650 2.8057 1.3380 4.2431 1.3746 1.5785 1.3695 6.4181 1.3747 1.4745 1.4205 4.0376 2.2488 2.9321 1.3081 1.3898 1.3312 1.3478 1.6660 1.3601 2.0192 1.3954 2.1069 2.0787 1.7374 3.5015 10.0256 7.5300 6.6529 9.6982 5.9239 5.3976 5.4531 5.4584 5.4798 5.6354 5.8808 5.6552 5.6694 6.0913 6.1212 6.1797 6.1841 6.1940 6.2518 6.2565 6.2537 6.2089 6.2936 6.2702 6.2633 6.3529 6.3458 6.4329 6.4748 6.4945 6.5527 7.0702</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.9936 0.1690 0.3900 0.6219 0.1697 0.1837 2.4691 0.0599 0.1002 0.2077 1.9120 0.6259 3.5387 1.1119 0.3253 1.6917 1.4260 2.8089 0.6063 0.0714 1.6883 2.6395 2.5124 3.8999 1.9775 2.8262 1.4774 0.7058 23.0061 2.7351 1.1995 1.1712 0.0589 7.3434 5.2685 8.2291 6.8573 11.7114 11.0064 16.1303 4.1847 7.2444 8.3991 1.6528 1.7645 0.2146 22.9255 28.2301 13.1166 9.3414 6.7639 12.8808 1.3978 122.3185 2.2727 1.6638 39.8914 42.3049 17.6637 10.8862 46.8492 2.8411 44.1874 41.1175 20.7247 12.4727 6.5043 1.2216 5.7913 24.4705 0.0549 4.1574 4.1895 2.7284 19.4693 13.2157 86.4937 16.1046 23.4109 9.6127 12.5628 13.6416 10.4160 4.1615 38.3151 13.9185 9.9957 35.4040 72.1900 104.5712 110.0580 258.3664 14.2460 12.3899 36.7018 50.2441 16.3442 1.7356 5.8639 57.7775 12.6182 7.2397 26.9059 28.6758 9.5953 59.2906 25.6765 40.4823 55.2054 11.5229 133.7385 16.2636 11.3099 30.1639 16.3080 3.2519 200.5025 5.4318 170.3186 39.0311 36.1421 47.4004 100.3234 324.6426 7.9732 406.3460 8.6883 39.6153 402.9499 39.6050 26.0132 25.5957 34.8615 8.9071 40.2156 31.2743 36.6521 7.4902 3.2885 28.1625 33.2214 29.6818 6.8387 48.2100 34.1140 11.2082 4.3053 22.8444 0.9641 34.0795 9.2272 18.8272 35.5239 8.8758 13.9569 400.0323</array>
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   </module>
</module>
