<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113254</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.21196"
                        y3="-1.92945"
                        z3="-2.60797"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.4764"
                        y3="2.93142"
                        z3="0.22157"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.13604"
                        y3="-0.69154"
                        z3="-2.28706"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.81022"
                        y3="2.63948"
                        z3="0.36344"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-8.45361"
                        y3="-0.75967"
                        z3="-1.58569"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-8.67818"
                        y3="-0.25735"
                        z3="0.50186"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.95957"
                        y3="0.9261"
                        z3="-0.83046"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.95603"
                        y3="-1.54072"
                        z3="0.99668"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.02226"
                        y3="1.27757"
                        z3="0.72641"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.60993"
                        y3="-1.29071"
                        z3="0.30554"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.3736"
                        y3="-0.29001"
                        z3="0.4213"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-8.00171"
                        y3="-0.52815"
                        z3="-0.48097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.69721"
                        y3="0.03522"
                        z3="0.08523"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.83805"
                        y3="-0.38647"
                        z3="1.29773"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.93147"
                        y3="2.88268"
                        z3="-1.70269"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.49361"
                        y3="1.67375"
                        z3="-2.5428"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.86795"
                        y3="2.34693"
                        z3="-0.63823"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.17664"
                        y3="0.46022"
                        z3="-1.9342"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.63516"
                        y3="-2.86592"
                        z3="0.93178"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.60156"
                        y3="-1.40655"
                        z3="0.77796"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.9742"
                        y3="-0.13273"
                        z3="0.7994"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.60278"
                        y3="-3.57382"
                        z3="2.28382"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.78498"
                        y3="-2.56596"
                        z3="0.55366"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.59494"
                        y3="-0.00125"
                        z3="0.66269"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.42851"
                        y3="-2.43584"
                        z3="0.40765"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.22895"
                        y3="-1.16711"
                        z3="0.47172"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.62182"
                        y3="2.53219"
                        z3="0.60086"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.30128"
                        y3="3.70322"
                        z3="0.76874"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.77817"
                        y3="-0.49268"
                        z3="0.19038"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.27348"
                        y3="-1.11792"
                        z3="-0.96638"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.66569"
                        y3="0.09062"
                        z3="1.12397"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.54026"
                        y3="-0.54976"
                        z3="-0.28616"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.65023"
                        y3="-1.14045"
                        z3="-1.1978"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.03012"
                        y3="0.05466"
                        z3="0.88536"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.60239"
                        y3="0.57863"
                        z3="0.45052"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.04497"
                        y3="-0.85521"
                        z3="-0.48956"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.50614"
                        y3="-0.65914"
                        z3="2.14745"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.23019"
                        y3="0.48282"
                        z3="1.65565"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.06053"
                        y3="3.37072"
                        z3="-1.20116"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.4218"
                        y3="3.6689"
                        z3="-2.30369"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.3934"
                        y3="1.53406"
                        z3="-2.5195"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.7662"
                        y3="1.77774"
                        z3="-3.60971"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.68633"
                        y3="-2.71989"
                        z3="0.59384"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.15008"
                        y3="-3.49521"
                        z3="0.14711"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.59103"
                        y3="0.7650"
                        z3="0.92511"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.07461"
                        y3="-4.56192"
                        z3="2.22144"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.57497"
                        y3="-3.72263"
                        z3="2.64227"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.12945"
                        y3="-3.00602"
                        z3="3.06008"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.24346"
                        y3="-3.55048"
                        z3="0.49014"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.19203"
                        y3="-3.3246"
                        z3="0.23973"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.05376"
                        y3="1.28358"
                        z3="0.83636"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.78543"
                        y3="3.71972"
                        z3="1.75639"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.09716"
                        y3="3.72895"
                        z3="0.0103"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.26216"
                        y3="4.64747"
                        z3="0.67652"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.5849"
                        y3="-1.5888"
                        z3="-1.67311"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.27129"
                        y3="0.55864"
                        z3="2.02684"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.73583"
                        y3="0.49315"
                        z3="1.60354"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 23 Cl 1 N 6 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">463.72559999999964</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/C22H23ClN6O5/c1-3-27(10-11-28-21(31)8-9-22(28)32)16-5-6-18(19(13-16)24-14(2)30)26-25-15-4-7-20(29(33)34)17(23)12-15/h4-7,12-13,24H,3,8-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,28,19,31,23,25,34,15,16,14,13,30,21,27,29,20,33,26,24,32,17,18,1,9,11,10,8,7,12,4,2,3,5,6/E:(8,9)(21,22)(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1,32.1,33.1,34.1/rA:57ClO1O1O1O1O1NNNN2N2NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s6;s7;s8s13;;s15;s2s7s15;s3s7s16;s8;s8;s20;s19;s20;s9s21;s23;s10s24s25;s4s9;s27;s11;s29;s29;s12;s1s30s32;s31s32;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s21;s22;s22;s22;s23;s25;s9;s28;s28;s28;s30;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10752.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=000113254.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </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">000113254</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="57">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="57">3 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 15 15 16 16 16 19 19 19 20 20 21 21 22 22 22 23 23 24 25 25 27 28 28 28 29 29 30 30 31 31 32 32 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">33 17 18 27 12 12 13 17 18 14 19 20 24 27 51 11 26 29 32 14 35 36 37 38 16 17 39 40 18 41 42 22 43 44 21 23 24 45 46 47 48 25 49 26 26 50 28 52 53 54 30 31 33 55 34 56 33 34 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.7107 1.2046 1.2053 1.2166 1.2158 1.2235 1.4752 1.4367 1.4312 1.4835 1.4905 1.3786 1.4214 1.4159 1.0374 1.2641 1.3964 1.4378 1.4745 1.5447 1.1172 1.1154 1.1148 1.1195 1.5359 1.5156 1.1172 1.1044 1.5197 1.1093 1.1061 1.5265 1.1138 1.1167 1.4201 1.4357 1.3922 1.0964 1.0967 1.0986 1.0965 1.3705 1.0879 1.4403 1.4304 1.0969 1.5005 1.1001 1.0997 1.1034 1.4051 1.414 1.3962 1.0933 1.3856 1.0908 1.4043 1.4135 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">13 13 17 14 14 19 24 24 27 11 10 5 5 6 7 7 7 14 14 35 8 8 8 13 13 37 16 16 16 17 17 39 15 15 15 18 18 41 2 2 7 3 3 7 8 8 8 22 22 43 8 8 21 20 20 24 19 19 19 46 46 47 20 20 25 9 9 21 23 23 26 10 10 24 4 4 9 27 27 27 52 52 53 11 11 30 29 29 33 29 29 34 12 12 33 1 1 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">17 18 18 19 20 20 27 51 51 26 29 6 32 32 14 35 36 35 36 36 13 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 7 15 15 7 16 16 22 43 44 43 44 44 21 23 23 24 45 45 46 47 48 47 48 48 25 49 49 21 26 26 26 50 50 24 25 25 9 28 28 52 53 54 53 54 54 30 31 31 33 55 55 34 56 56 33 34 34 30 32 32 32 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">123.0974 123.7562 112.9686 115.448 122.7261 121.8233 126.5647 116.2145 117.1673 121.0954 117.6368 124.51 119.054 116.4304 111.9602 108.3218 108.549 109.0732 111.0986 107.709 112.5683 108.7044 110.2557 109.3748 109.9368 105.762 106.3838 111.5391 112.9071 108.7122 111.0695 106.2245 106.3407 111.7385 112.542 109.6818 110.5237 106.053 122.8976 129.9312 107.1586 123.7295 129.1001 107.1442 111.3513 109.0665 109.4935 110.4608 110.599 105.7031 121.2625 120.3319 118.389 121.3913 119.1847 119.424 110.996 111.8167 112.1299 107.3972 107.4667 106.7682 120.1925 120.0147 119.7905 120.7125 119.0659 120.2166 122.3014 119.9553 117.7427 130.7775 111.7596 117.4503 122.6693 123.6366 113.6888 112.5136 112.7258 110.1422 107.4776 106.6749 106.9706 122.6365 116.6773 120.3867 119.4203 120.1186 120.4593 119.5813 119.7716 120.6461 123.2677 117.4475 119.2843 117.8942 121.3984 120.7002 120.6113 120.651 118.7376</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 19 20 20 20 14 14 14 20 20 20 14 14 19 19 27 27 51 51 24 24 51 51 26 11 11 10 10 5 5 6 6 7 7 7 35 35 35 36 36 36 17 17 17 39 39 39 40 40 40 16 16 39 39 40 40 15 15 41 41 42 42 8 8 8 43 43 43 44 44 44 8 8 23 23 8 8 21 21 20 20 45 45 20 20 49 49 9 9 21 21 23 23 50 50 4 4 4 9 9 9 11 11 31 31 11 11 30 30 29 29 55 55 29 29 56 56 12 12 34 34 12 12 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">13 13 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 24 24 24 24 27 27 27 27 11 26 26 29 29 32 32 32 32 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">14 35 36 14 35 36 2 15 2 15 3 16 3 16 13 37 38 13 37 38 22 43 44 22 43 44 21 23 21 23 21 26 21 26 4 28 4 28 29 24 25 30 31 33 34 33 34 8 37 38 8 37 38 8 37 38 18 41 42 18 41 42 18 41 42 2 7 2 7 2 7 3 7 3 7 3 7 46 47 48 46 47 48 46 47 48 24 45 24 45 25 49 25 49 9 26 9 26 26 50 26 50 10 25 10 25 10 24 10 24 52 53 54 52 53 54 33 55 33 55 34 56 34 56 1 32 1 32 32 57 32 57 1 30 1 30 31 57 31 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">84.481 -35.8289 -152.5146 -90.329 149.361 32.6753 6.2898 -174.8877 -178.3955 0.427 -6.4649 175.2444 178.2562 -0.0345 75.4273 -45.905 -161.4129 -103.9966 134.6711 19.1632 92.5376 -29.6182 -144.8399 -88.0328 149.8114 34.5897 1.4795 -177.015 -177.9083 3.5972 16.3722 -164.4413 -166.3775 12.809 3.1054 -177.7046 -174.1217 5.0682 177.937 -6.1852 175.1628 -51.4567 134.8136 -16.509 163.754 164.3109 -15.4261 83.5024 -155.5482 -39.8354 -156.6265 -35.6771 80.0357 -38.0465 82.9029 -161.3843 0.6083 120.2613 -120.5411 -117.7864 1.8666 121.0643 122.6836 -117.6633 1.5343 178.079 -0.6316 -61.6814 119.6079 54.8458 -123.8648 -178.5339 -0.3658 60.4833 -121.3486 -56.0997 122.0684 178.13 58.2228 -61.6624 -60.5239 179.5689 59.6838 56.1455 -63.7617 176.3531 -175.9048 4.1726 2.6181 -177.3044 176.5089 -4.0444 -2.0283 177.4184 178.0988 -1.0783 -1.9788 178.8441 -0.0917 -179.7991 -179.5397 0.7529 1.1793 179.7684 -179.6302 -1.041 -179.5162 1.6341 0.1974 -178.6523 -120.6157 117.6433 -1.7423 60.2033 -61.5377 179.0767 -172.5028 7.9855 1.0012 -178.5105 173.2248 -7.1467 -0.6546 178.9739 -179.2329 -0.1988 0.2771 179.3112 -0.4973 179.3729 179.8775 -0.2523 -1.6654 179.3347 178.067 -0.9329 -178.9662 1.1612 1.286 -178.5867</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">310</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 32385 NPrTT= 165807 LenC2= 23865 LenP2D= 71174.</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= 394 RedAO= T EigKep= 3.01D-04 NBF= 394</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</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 38 out of a maximum of 310</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="300">3.42600 2.36863 2.37180 2.40540 2.43508 2.45176 2.76811 2.68991 2.67524 2.79384 2.80458 2.62090 2.66323 2.62467 2.00913 2.52526 2.62385 2.67875 2.79223 2.93205 2.08858 2.08718 2.09424 2.08081 2.92715 2.88167 2.08359 2.08481 2.89283 2.08560 2.08488 2.92138 2.08805 2.08386 2.70799 2.72921 2.65660 2.05917 2.08821 2.08518 2.08816 2.62243 2.06231 2.75712 2.70437 2.06827 2.87984 2.08749 2.08422 2.08448 2.69097 2.68972 2.64750 2.06454 2.64485 2.06772 2.69028 2.68142 2.06555 2.13346 2.16829 1.97836 2.00398 2.15744 2.11926 2.24022 1.93498 2.10406 2.05589 1.99854 2.16208 2.07911 2.04166 1.99049 1.86882 1.88197 1.88384 1.92890 1.90787 2.01102 1.87461 1.92669 1.86669 1.91736 1.85997 1.84038 1.96212 1.97993 1.87875 1.90803 1.89122 1.84670 1.95959 1.98453 1.89246 1.90489 1.87359 2.15143 2.25020 1.88150 2.16611 2.24125 1.87578 1.98332 1.87360 1.90360 1.90980 1.94149 1.84577 2.11729 2.09950 2.06639 2.11616 2.12004 2.04597 1.91955 1.94814 1.94181 1.88992 1.88097 1.88126 2.09866 2.10779 2.07622 2.15908 2.02678 2.09731 2.13655 2.10985 2.03667 2.23322 2.00036 2.04959 2.16341 2.11951 2.00026 1.90348 1.97290 1.90843 1.89749 1.87118 1.90762 2.16093 2.03953 2.08269 2.10161 2.07228 2.10929 2.09579 2.08041 2.10699 2.16987 2.03064 2.08265 2.03105 2.15380 2.09709 2.10625 2.12215 2.05479 1.60099 -0.48171 -2.53301 -1.63045 2.57003 0.51873 -0.01889 3.11286 -3.07959 0.05216 0.00875 -3.12322 3.06757 -0.06439 1.35123 -0.72649 -2.74774 -1.86562 2.33984 0.31860 1.53192 -0.58225 -2.57437 -1.53623 2.63279 0.64067 0.24999 -2.88708 -2.97166 0.17446 0.18235 -2.95419 -3.05531 0.09133 0.01812 -3.12550 -3.01920 0.12037 -3.13123 -0.01338 3.13389 0.00302 3.13555 -0.43178 2.70146 2.73620 -0.41375 1.35652 -2.84456 -0.83253 -2.85248 -0.77038 1.24165 -0.76695 1.31516 -2.95600 -0.01892 2.04237 -2.10930 -2.06117 0.00012 2.13163 2.06852 -2.15338 -0.02186 3.11357 -0.01745 -1.07162 2.08055 0.97917 -2.15185 -3.08237 0.04905 1.09527 -2.05650 -0.94047 2.19095 -3.11390 1.07118 -1.03108 -1.02012 -3.11822 1.06270 1.01289 -1.08521 3.09572 -3.10592 0.08526 0.03123 -3.06078 3.08801 -0.01883 -0.04918 3.12716 -3.11729 0.01906 -0.02325 3.11309 0.01647 -3.10782 3.12394 -0.00036 -0.05009 3.08569 3.09637 -0.05104 -3.11308 0.03356 0.01190 -3.12465 -1.15929 3.01104 0.88173 1.98427 -0.12858 -2.25789 -3.13064 0.01475 0.02023 -3.11756 -3.13955 -0.00057 -0.00660 3.13238 -3.10234 -0.01270 0.03537 3.12500 -0.01452 3.12790 3.12972 -0.01104 -0.07269 3.12467 3.07749 -0.00834 -3.11163 0.02917 0.02205 -3.12034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000008 0.003360 0.000628</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">-6.652815e-08</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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 15 15 16 16 16 19 19 19 20 20 21 21 22 22 22 23 23 24 25 25 27 28 28 28 29 29 30 30 31 31 32 32 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">33 17 18 27 12 12 13 17 18 14 19 20 24 27 51 11 26 29 32 14 35 36 37 38 16 17 39 40 18 41 42 22 43 44 21 23 24 45 46 47 48 25 49 26 26 50 28 52 53 54 30 31 33 55 34 56 33 34 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.813 1.2534 1.2551 1.2729 1.2886 1.2974 1.4648 1.4234 1.4157 1.4784 1.4841 1.3869 1.4093 1.3889 1.0632 1.3363 1.3885 1.4175 1.4776 1.5516 1.1052 1.1045 1.1082 1.1011 1.549 1.5249 1.1026 1.1032 1.5308 1.1037 1.1033 1.5459 1.105 1.1027 1.433 1.4442 1.4058 1.0897 1.105 1.1034 1.105 1.3877 1.0913 1.459 1.4311 1.0945 1.5239 1.1047 1.1029 1.1031 1.424 1.4233 1.401 1.0925 1.3996 1.0942 1.4236 1.419 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">13 13 17 14 14 19 24 24 27 11 10 5 5 6 7 7 7 14 14 35 8 8 8 13 13 37 16 16 16 17 17 39 15 15 15 18 18 41 2 2 7 3 3 7 8 8 8 22 22 43 8 8 21 20 20 24 19 19 19 46 46 47 20 20 25 9 9 21 23 23 26 10 10 24 4 4 9 27 27 27 52 52 53 11 11 30 29 29 33 29 29 34 12 12 33 1 1 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">17 18 18 19 20 20 27 51 51 26 29 6 32 32 14 35 36 35 36 36 13 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 7 15 15 7 16 16 22 43 44 43 44 44 21 23 23 24 45 45 46 47 48 47 48 48 25 49 49 21 26 26 26 50 50 24 25 25 9 28 28 52 53 54 53 54 54 30 31 31 33 55 55 34 56 56 33 34 34 30 32 32 32 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">122.2385 124.2332 113.3525 114.8176 123.6134 121.4249 128.3571 110.8632 120.5551 117.7989 114.5099 123.8793 119.1243 116.9778 114.0474 107.078 107.8243 107.9387 110.5166 109.3131 115.2194 107.409 110.392 106.9561 109.8569 106.5675 105.4462 112.4211 113.4391 107.6486 109.3192 108.3597 105.8086 112.272 113.7085 108.4275 109.1451 107.3489 123.268 128.9275 107.8017 124.1088 128.4148 107.4737 113.6348 107.3524 109.067 109.4279 111.2355 105.754 121.3122 120.2927 118.3946 121.2477 121.4693 117.2253 109.9821 111.6191 111.2583 108.2843 107.7716 107.7886 120.2447 120.7673 118.9585 123.7065 116.126 120.1669 122.4156 120.8856 116.6918 127.9563 114.6104 117.4326 123.9552 121.4379 114.6068 109.0599 113.0433 109.3446 108.7174 107.2077 109.2991 123.8118 116.8568 119.3294 120.4135 118.7337 120.8525 120.0797 119.1987 120.7214 124.3254 116.3471 119.3257 116.3687 123.4054 120.1543 120.6802 121.5905 117.7293</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 19 20 20 20 14 14 14 20 20 20 14 14 19 19 27 27 51 51 24 24 51 51 26 11 11 10 10 5 5 6 6 7 7 7 35 35 35 36 36 36 17 17 17 39 39 39 40 40 40 16 16 39 39 40 40 15 15 41 41 42 42 8 8 8 43 43 43 44 44 44 8 8 23 23 8 8 21 21 20 20 45 45 20 20 49 49 9 9 21 21 23 23 50 50 4 4 4 9 9 9 11 11 31 31 11 11 30 30 29 29 55 55 29 29 56 56 12 12 34 34 12 12 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">13 13 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 24 24 24 24 27 27 27 27 11 26 26 29 29 32 32 32 32 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">14 35 36 14 35 36 2 15 2 15 3 16 3 16 13 37 38 13 37 38 22 43 44 22 43 44 21 23 21 23 21 26 21 26 4 28 4 28 29 24 25 30 31 33 34 33 34 8 37 38 8 37 38 8 37 38 18 41 42 18 41 42 18 41 42 2 7 2 7 2 7 3 7 3 7 3 7 46 47 48 46 47 48 46 47 48 24 45 24 45 25 49 25 49 9 26 9 26 26 50 26 50 10 25 10 25 10 24 10 24 52 53 54 52 53 54 33 55 33 55 34 56 34 56 1 32 1 32 32 57 32 57 1 30 1 30 31 57 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">91.7021 -27.633 -145.1629 -93.4414 147.2235 29.6936 -1.0964 178.3455 -176.4658 2.9762 0.4965 -178.9469 175.7588 -3.6847 77.4217 -41.6247 -157.4337 -106.8955 134.0581 18.2491 87.8121 -33.3277 -147.4676 -87.9748 150.8854 36.7455 14.3325 -165.397 -170.2601 10.0105 10.4386 -169.2765 -175.0606 5.2243 1.0415 -179.0736 -172.9896 6.8953 -179.3902 -0.7665 179.5488 0.1588 179.6418 -24.7129 154.8084 156.7955 -23.6831 77.7157 -162.987 -47.7061 -163.4372 -44.14 71.141 -43.9441 75.3532 -169.3659 -1.0956 117.0021 -120.8715 -118.1134 -0.0158 122.1106 118.5012 -123.4011 -1.2748 178.4151 -0.9851 -61.3758 119.224 56.1273 -123.2729 -176.5967 2.8151 62.7708 -117.8173 -53.8688 125.543 -178.4105 61.3779 -59.0731 -58.4396 -178.6512 60.8978 58.0431 -62.1685 177.3805 -177.9502 4.8888 1.7842 -175.3768 176.9252 -1.0774 -2.812 179.1854 -178.6133 1.0909 -1.3363 178.3679 0.9434 -178.0632 178.9818 -0.0247 -2.8692 176.8078 177.4049 -2.9181 -178.363 1.917 0.6827 -179.0372 -66.3853 172.5561 50.552 113.7266 -7.332 -129.336 -179.3707 0.8457 1.1584 -178.6253 -179.8855 -0.0361 -0.3782 179.4712 -177.7547 -0.7274 2.0243 179.0516 -0.8309 179.2157 179.3219 -0.6314 -4.1598 179.0309 176.3322 -0.4771 -178.2846 1.6705 1.262</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-6.211964"
                                 y3="-1.929445"
                                 z3="-2.60797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.476396"
                                 y3="2.931416"
                                 z3="0.221566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.136044"
                                 y3="-0.691538"
                                 z3="-2.287056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.810219"
                                 y3="2.639475"
                                 z3="0.363435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.453608"
                                 y3="-0.759674"
                                 z3="-1.585691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-8.678181"
                                 y3="-0.257347"
                                 z3="0.501862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.959568"
                                 y3="0.926096"
                                 z3="-0.830457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.956025"
                                 y3="-1.540715"
                                 z3="0.996677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.02226"
                                 y3="1.277569"
                                 z3="0.726412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.609934"
                                 y3="-1.29071"
                                 z3="0.305535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.373601"
                                 y3="-0.290014"
                                 z3="0.421301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-8.001714"
                                 y3="-0.528152"
                                 z3="-0.48097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.697213"
                                 y3="0.035218"
                                 z3="0.085228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.838046"
                                 y3="-0.386468"
                                 z3="1.297734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.931465"
                                 y3="2.882682"
                                 z3="-1.702686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.493614"
                                 y3="1.673752"
                                 z3="-2.542801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.867954"
                                 y3="2.346929"
                                 z3="-0.638234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.176644"
                                 y3="0.460219"
                                 z3="-1.934199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.635159"
                                 y3="-2.865922"
                                 z3="0.931783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.601563"
                                 y3="-1.406547"
                                 z3="0.777961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.974204"
                                 y3="-0.132726"
                                 z3="0.799397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.60278"
                                 y3="-3.573816"
                                 z3="2.283815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.784975"
                                 y3="-2.565962"
                                 z3="0.553657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.594938"
                                 y3="-0.001251"
                                 z3="0.662694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.428513"
                                 y3="-2.435843"
                                 z3="0.407653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.228952"
                                 y3="-1.167108"
                                 z3="0.471721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.621817"
                                 y3="2.532193"
                                 z3="0.600859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.301275"
                                 y3="3.703221"
                                 z3="0.768742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.778169"
                                 y3="-0.492681"
                                 z3="0.19038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.273479"
                                 y3="-1.117922"
                                 z3="-0.966377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.665694"
                                 y3="0.090624"
                                 z3="1.123969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.540265"
                                 y3="-0.549759"
                                 z3="-0.286159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.650225"
                                 y3="-1.140448"
                                 z3="-1.1978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.030118"
                                 y3="0.054661"
                                 z3="0.885364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.602387"
                                 y3="0.578631"
                                 z3="0.450522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.044975"
                                 y3="-0.855205"
                                 z3="-0.489562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.506135"
                                 y3="-0.65914"
                                 z3="2.147451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.230192"
                                 y3="0.482821"
                                 z3="1.655653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.06053"
                                 y3="3.370718"
                                 z3="-1.201163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.421797"
                                 y3="3.668904"
                                 z3="-2.303689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.393402"
                                 y3="1.534063"
                                 z3="-2.519497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.766196"
                                 y3="1.777736"
                                 z3="-3.609706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.686331"
                                 y3="-2.719888"
                                 z3="0.593843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.15008"
                                 y3="-3.495212"
                                 z3="0.147106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.591034"
                                 y3="0.764995"
                                 z3="0.925109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.074612"
                                 y3="-4.561917"
                                 z3="2.221439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.574969"
                                 y3="-3.722629"
                                 z3="2.642268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.129446"
                                 y3="-3.006018"
                                 z3="3.060081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.243459"
                                 y3="-3.550477"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.19203"
                                 y3="-3.324596"
                                 z3="0.239727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.05376"
                                 y3="1.283584"
                                 z3="0.836355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.785429"
                                 y3="3.719717"
                                 z3="1.756391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.097157"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.262158"
                                 y3="4.647465"
                                 z3="0.676515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.5849"
                                 y3="-1.588803"
                                 z3="-1.673106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.271293"
                                 y3="0.558643"
                                 z3="2.02684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.735835"
                                 y3="0.493149"
                                 z3="1.603539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 Cl 1 N 6 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">463.72559999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23ClN6O5/c1-3-27(10-11-28-21(31)8-9-22(28)32)16-5-6-18(19(13-16)24-14(2)30)26-25-15-4-7-20(29(33)34)17(23)12-15/h4-7,12-13,24H,3,8-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,28,19,31,23,25,34,15,16,14,13,30,21,27,29,20,33,26,24,32,17,18,1,9,11,10,8,7,12,4,2,3,5,6/E:(8,9)(21,22)(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1,32.1,33.1,34.1/rA:57ClO1O1O1O1O1NNNN2N2NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s6;s7;s8s13;;s15;s2s7s15;s3s7s16;s8;s8;s20;s19;s20;s9s21;s23;s10s24s25;s4s9;s27;s11;s29;s29;s12;s1s30s32;s31s32;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s21;s22;s22;s22;s23;s25;s9;s28;s28;s28;s30;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2229782 0.0440602 0.0413126</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.12245 -0.10055 -0.06215 -0.06168 -0.05795 -0.03766 -0.02466 -0.01923 -0.00741 0.00891 0.04646 0.06022 0.06216 0.06417 0.07291 0.08279 0.08429 0.08685 0.09206 0.09297 0.09662 0.09981 0.10103 0.10578 0.10678 0.11046 0.11565 0.12206 0.12505 0.12775 0.13423 0.13734 0.14368 0.14577 0.14830 0.15400 0.15485 0.15702 0.16016 0.16995 0.17215 0.17403 0.17784 0.17914 0.18523 0.19398 0.19640 0.19928 0.20196 0.20844 0.21736 0.22149 0.22379 0.23230 0.23614 0.23843 0.24161 0.24571 0.24950 0.25292 0.25437 0.25673 0.25956 0.26188 0.26554 0.27015 0.27415 0.27597 0.28177 0.29120 0.29358 0.29836 0.29936 0.30515 0.31270 0.31499 0.31695 0.31945 0.32205 0.32451 0.32867 0.33451 0.33920 0.33951 0.34647 0.35259 0.35386 0.35740 0.36101 0.36167 0.36508 0.37100 0.37282 0.37940 0.38305 0.38545 0.38879 0.39331 0.39402 0.39842 0.40221 0.40654 0.40994 0.41337 0.41849 0.42190 0.42872 0.43484 0.44281 0.44972 0.45681 0.46184 0.46498 0.47048 0.47451 0.48439 0.49177 0.49577 0.50191 0.50250 0.51175 0.52269 0.53341 0.53609 0.54156 0.54585 0.54819 0.55709 0.55928 0.56466 0.57118 0.59036 0.59264 0.60371 0.60940 0.61600 0.61943 0.62629 0.63270 0.63666 0.64797 0.65535 0.65958 0.66821 0.67599 0.68595 0.69972 0.70384 0.70482 0.72505 0.73503 0.74304 0.74401 0.75441 0.75610 0.76289 0.76791 0.77527 0.78212 0.80326 0.82019 0.82543 0.83085 0.83905 0.84464 0.84496 0.85929 0.87763 0.88014 0.88397 0.89757 0.90284 0.91957 0.92329 0.93443 0.94102 0.94428 0.94844 0.96900 0.97381 0.98316 0.98677 1.00277 1.00634 1.02645 1.02913 1.03065 1.03798 1.04534 1.04675 1.05576 1.06661 1.07218 1.07834 1.08703 1.09211 1.11976 1.12098 1.13594 1.14143 1.15502 1.15895 1.16934 1.17794 1.19008 1.19515 1.21507 1.22678 1.24456 1.26062 1.26593 1.30449 1.32421 1.32871 1.39367 1.40301 1.41715 1.42212 1.44059 1.44752 1.48033 1.50192 1.52297 1.57721 1.61611 1.65051 1.69779 1.74356 1.79439 5.86740 5.89875 5.93424 8.89012 22.23960 22.28633 22.35927 22.39961 22.46388 22.48720 22.50981 22.51882 22.55772 22.56748 22.58143 22.59503 22.60414 22.60955 22.62965 22.63005 22.66504 22.66599 22.68597 22.73816 22.76493 22.79177 31.33658 31.44187 31.47930 31.49562 31.55665 31.60205 41.47868 41.52377 41.54503 41.55690 41.59831 217.81151</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                                 x3="0.532059"
                                 y3="-0.106113"
                                 z3="0.503751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.374556"
                                 y3="-2.558393"
                                 z3="0.254444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.29434"
                                 y3="-1.29524"
                                 z3="0.325551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.389255"
                                 y3="2.407996"
                                 z3="0.44425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.640681"
                                 y3="3.530627"
                                 z3="0.480851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.770279"
                                 y3="-0.375938"
                                 z3="0.158377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.418853"
                                 y3="-1.632168"
                                 z3="-0.011917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.554705"
                                 y3="0.809533"
                                 z3="0.230854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.595011"
                                 y3="-0.51208"
                                 z3="-0.068209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.813088"
                                 y3="-1.70008"
                                 z3="-0.131596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.9485"
                                 y3="0.735838"
                                 z3="0.127157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.488514"
                                 y3="0.686025"
                                 z3="0.909427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.194915"
                                 y3="-0.609233"
                                 z3="-0.309162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.437603"
                                 y3="-1.019997"
                                 z3="2.142993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.166057"
                                 y3="0.187004"
                                 z3="1.892359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.289965"
                                 y3="3.648054"
                                 z3="-0.870536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.838269"
                                 y3="4.017704"
                                 z3="-1.686145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.811677"
                                 y3="1.956943"
                                 z3="-2.487011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.3337"
                                 y3="2.305696"
                                 z3="-3.33744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.668406"
                                 y3="-2.684563"
                                 z3="0.283111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.177901"
                                 y3="-3.422099"
                                 z3="-0.293934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.497595"
                                 y3="0.690676"
                                 z3="0.762747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.210102"
                                 y3="-4.784944"
                                 z3="1.571091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.632209"
                                 y3="-4.144175"
                                 z3="2.12192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.148181"
                                 y3="-3.380161"
                                 z3="2.67122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.200174"
                                 y3="-3.673328"
                                 z3="0.340422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.255562"
                                 y3="-3.440618"
                                 z3="0.104382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.199751"
                                 y3="0.981149"
                                 z3="0.453116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.521268"
                                 y3="4.099234"
                                 z3="1.420368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.679542"
                                 y3="3.165645"
                                 z3="0.417644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.448718"
                                 y3="4.229848"
                                 z3="-0.35041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.809025"
                                 y3="-2.538083"
                                 z3="-0.043496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.054715"
                                 y3="1.772741"
                                 z3="0.370475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.57551"
                                 y3="1.628796"
                                 z3="0.192112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 Cl 1 N 6 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">463.72559999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23ClN6O5/c1-3-27(10-11-28-21(31)8-9-22(28)32)16-5-6-18(19(13-16)24-14(2)30)26-25-15-4-7-20(29(33)34)17(23)12-15/h4-7,12-13,24H,3,8-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,28,19,31,23,25,34,15,16,14,13,30,21,27,29,20,33,26,24,32,17,18,1,9,11,10,8,7,12,4,2,3,5,6/E:(8,9)(21,22)(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1,32.1,33.1,34.1/rA:57ClO1O1O1O1O1NNNN2N2NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s6;s7;s8s13;;s15;s2s7s15;s3s7s16;s8;s8;s20;s19;s20;s9s21;s23;s10s24s25;s4s9;s27;s11;s29;s29;s12;s1s30s32;s31s32;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s21;s22;s22;s22;s23;s25;s9;s28;s28;s28;s30;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2246901 0.0438947 0.0388277</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= 358 359 359 361 361 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 32385 NPrTT= 165807 LenC2= 23697 LenP2D= 70569.</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= 394 RedAO= T EigKep= 3.08D-04 NBF= 394</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</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= 355 356 357 357 358 MxSgAt= 57 MxSgA2= 57.</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">-2013.92156994598</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.02553904992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103969103943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.68418210657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">12.341356943358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.18270483862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.498522732054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.40685603584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224151197217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.25938222320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.147473812636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.59822801056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.338845787360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.66917744764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070949437074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.67382346757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004646019931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68033773010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006514262534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68074000540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000402275296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68075329885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013293457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68076134999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008051136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68077676994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015419951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68078622457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009454633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68077877222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007452352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68079197336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013201136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68079528170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003308343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68079556743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68079558326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68079558638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68079558657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.68079558661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-2014.68079559</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.007818918506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.190708332236e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.291866494584e+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=      489100 IEndB=      489100 NGot=   402653184 MDV=   402336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402336355 LenY=   402180678</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">3.40231430e+00 5.53600488e-02 9.96659340e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">17 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.006645335 -0.027018993 -0.044195972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035167033 0.038489320 0.052809620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004966262 -0.070527821 -0.023130310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068302777 0.011494363 -0.012180516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038976241 -0.016678354 -0.089948780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052419120 0.021437545 0.079348575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005069820 -0.000930351 -0.000904331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011848340 0.002208656 -0.001284850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003578650 0.006743239 0.001441843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025222169 -0.045118687 -0.010399652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033090723 0.050015290 0.012962798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069095652 0.000562439 0.014689511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009259088 0.006747169 -0.004450708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004336900 0.000262879 0.007949470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010553396 0.013768465 -0.001393024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008748710 0.004281048 -0.007167748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027589109 -0.041725321 -0.047528251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011953401 0.062514087 0.025073726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003384782 0.002203451 -0.009794854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001033651 -0.006836171 0.000641220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013598405 0.004865344 0.002678052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000965777 -0.005010252 0.005753034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015090504 -0.002725449 0.001148200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012886710 0.013063359 0.001056986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012202679 0.000288053 -0.002013515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001621309 -0.011442461 -0.002567176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064054323 -0.024918428 0.012579160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006101523 0.018358976 0.001548728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016570522 0.005146195 0.004271487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008718698 -0.003197217 0.000772557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005475742 0.003879577 0.002266613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009533741 0.004243552 0.009197189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005085456 0.012500073 0.019665852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013469286 0.003026084 0.006415727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006882042 -0.001082864 -0.003021387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003820411 0.005687030 0.002519857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001625018 -0.000768037 -0.004385231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008889096 -0.009431490 -0.002876734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009072191 -0.004787470 -0.001442130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003113567 -0.001223100 0.001346130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003562168 -0.002107770 0.000831036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001180587 -0.002847093 0.001260223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005404975 0.001174815 0.002122468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004909816 0.005889288 0.004621522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008440112 -0.003955726 -0.001966030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003177120 -0.004991219 -0.000977622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004149525 -0.000073841 -0.000649320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003521803 0.003935245 0.002750555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000987672 -0.002650969 0.000850318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001434412 0.003442850 0.000195528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002083153 -0.006763702 -0.003955576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001851531 -0.002884649 0.003016830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003030669 -0.002865351 -0.002531752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001810357 -0.002876953 -0.000556767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000356006 0.000082555 -0.000067992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001929096 0.001402786 0.000695655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000794186 -0.002273992 -0.003090239</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.089948780</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020077447</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">-2014.73291173083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73293079006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019059225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73293059773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000192327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73293078657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73293081188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73293081565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73293081636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73293081650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73293081636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000141</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">-2014.73293082</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">2.006320664162e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.182368040403e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.250915745415e+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=      489100 IEndB=      489100 NGot=   402653184 MDV=   402336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402336355 LenY=   402180678</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="394">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394</array>
                     <array dataType="xsd:string" dictRef="x:label" size="394">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="394">-100.715104 -18.794673 -18.791754 -18.768072 -18.766594 -18.759190 -14.206323 -14.067398 -14.065290 -14.060195 -14.052328 -14.046092 -10.028944 -10.026623 -10.026611 -9.997547 -9.988007 -9.984206 -9.984127 -9.970937 -9.968809 -9.965796 -9.963784 -9.959775 -9.943612 -9.937138 -9.935446 -9.934955 -9.928843 -9.928783 -9.922801 -9.921873 -9.918212 -9.917148 -9.193958 -7.020317 -7.006134 -7.004865 -1.102792 -0.989998 -0.970525 -0.970011 -0.955833 -0.946562 -0.909064 -0.888010 -0.875878 -0.838564 -0.805443 -0.784561 -0.768178 -0.761098 -0.730668 -0.723323 -0.714542 -0.698182 -0.696902 -0.679078 -0.659596 -0.640577 -0.628092 -0.622509 -0.602430 -0.589273 -0.579307 -0.574847 -0.552069 -0.541367 -0.535623 -0.515873 -0.506113 -0.494347 -0.483953 -0.476640 -0.471316 -0.466476 -0.463613 -0.453279 -0.443194 -0.436233 -0.433521 -0.427716 -0.424420 -0.421668 -0.420058 -0.414892 -0.413308 -0.407446 -0.407203 -0.403560 -0.399690 -0.398345 -0.387106 -0.383935 -0.380558 -0.376313 -0.373982 -0.372083 -0.369325 -0.365057 -0.364093 -0.359718 -0.358465 -0.354656 -0.352006 -0.348044 -0.342102 -0.339475 -0.333996 -0.323313 -0.311975 -0.307794 -0.296816 -0.285179 -0.282667 -0.259754 -0.258618 -0.250696 -0.246832 -0.244232 -0.242661 -0.230298 -0.226830 -0.223051 -0.221577 -0.206095 -0.199186 -0.143155 -0.116726 -0.074792 -0.072020 -0.067438 -0.044827 -0.032831 -0.030075 -0.023532 -0.016220 0.047089 0.051558 0.058449 0.062107 0.066907 0.076448 0.078107 0.079078 0.082505 0.086083 0.090682 0.092382 0.093669 0.095704 0.103333 0.103580 0.113326 0.115116 0.120298 0.127469 0.130033 0.133614 0.135963 0.137135 0.139637 0.146070 0.149375 0.152721 0.157765 0.161523 0.165378 0.168232 0.170268 0.175523 0.179531 0.183169 0.188676 0.192879 0.199748 0.200045 0.202854 0.209583 0.219808 0.223221 0.224686 0.230043 0.232483 0.238360 0.239550 0.241537 0.247296 0.248607 0.251512 0.254596 0.258765 0.259938 0.266473 0.269983 0.274454 0.283752 0.286859 0.290852 0.294966 0.301478 0.303361 0.306941 0.310539 0.313382 0.316765 0.320148 0.324275 0.330149 0.333496 0.337684 0.339707 0.342080 0.344686 0.351182 0.352512 0.356016 0.357615 0.365728 0.369177 0.372156 0.377010 0.378861 0.379285 0.382696 0.387354 0.391545 0.393557 0.397872 0.404205 0.405166 0.408272 0.412606 0.414341 0.423165 0.429564 0.434386 0.442536 0.448523 0.456826 0.465750 0.466596 0.473159 0.474304 0.484725 0.488407 0.495349 0.500797 0.501948 0.512014 0.517364 0.520353 0.528854 0.536068 0.545030 0.549197 0.552571 0.565419 0.578549 0.585784 0.586703 0.596518 0.606170 0.611273 0.620863 0.627332 0.632514 0.641785 0.647650 0.656659 0.662500 0.667449 0.680595 0.688357 0.695055 0.702483 0.710653 0.717505 0.724314 0.735484 0.745835 0.757367 0.763423 0.765822 0.771757 0.800063 0.810218 0.813162 0.821349 0.823192 0.830011 0.839720 0.848467 0.861481 0.870231 0.881332 0.884185 0.891938 0.897119 0.910322 0.923493 0.927685 0.930091 0.938094 0.952680 0.957965 0.962781 0.977646 0.984758 0.993801 1.004034 1.011732 1.025432 1.039694 1.044667 1.046556 1.053900 1.062710 1.073471 1.074262 1.087817 1.091235 1.107712 1.114732 1.124068 1.127368 1.139122 1.151096 1.163635 1.176921 1.183812 1.190181 1.209494 1.216984 1.233114 1.249862 1.262966 1.300871 1.310740 1.331463 1.348819 1.390317 1.409315 1.422962 1.430404 1.441664 1.459649 1.489617 1.497938 1.536502 1.566885 1.606575 1.645119 1.689949 1.721229 1.747580 5.869544 5.902271 5.923649 8.830360 22.228292 22.277912 22.342144 22.398703 22.443572 22.485372 22.506107 22.518964 22.556324 22.559725 22.571502 22.581075 22.594339 22.604593 22.612074 22.618965 22.642507 22.651843 22.683465 22.720848 22.749436 22.767833 31.340918 31.463120 31.479116 31.504319 31.542364 31.580614 41.454937 41.519982 41.534884 41.549324 41.552652 217.735064</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="394">137.016833 29.116758 29.117009 29.117072 29.117133 29.117020 22.047103 22.043874 22.046271 22.045444 22.045435 22.043058 15.957288 15.958472 15.957438 15.956122 15.956437 15.954469 15.955519 15.954988 15.957622 15.957665 15.958406 15.953174 15.954211 15.954149 15.953286 15.953655 15.955821 15.953826 15.952191 15.955288 15.954920 15.956974 21.398328 20.478564 20.497539 20.498732 2.490848 2.359520 2.426319 2.643498 2.081637 2.815090 1.844069 2.237362 2.105929 1.799084 1.798305 2.147338 1.784634 1.615321 1.704904 1.565417 1.614714 1.714180 2.023706 1.574391 1.790896 1.830445 1.646159 1.737489 1.524474 1.790861 1.620006 1.581173 1.536113 1.644193 1.573393 1.472788 1.337511 1.761113 2.023916 1.484935 1.387460 1.155825 1.578381 1.795827 1.522209 1.622415 1.311861 2.113565 1.173558 1.580179 1.590232 1.323691 1.434510 1.513785 1.420505 1.246505 1.532451 1.597719 1.418473 1.531358 1.573302 1.312072 1.199436 1.424447 1.721212 1.397510 2.096432 1.482033 1.524764 1.436406 1.428187 1.518118 1.255145 1.560368 1.246456 1.724775 1.553322 1.613241 1.675697 1.963526 1.874096 1.868523 2.413685 1.918584 2.282198 2.221161 1.833789 2.315053 2.507454 1.728597 2.381097 2.104295 1.685017 2.083828 2.366388 2.153653 1.729636 1.521074 1.837715 2.657202 2.095778 2.008587 1.922445 1.288005 1.268747 1.539428 1.379418 1.537258 2.787852 1.965548 1.404057 1.572411 1.349805 1.456922 1.460420 1.451762 1.440645 1.535426 1.441708 1.478282 1.402366 1.536230 1.407116 1.254245 1.438244 1.495731 1.380447 1.603594 1.241457 1.442100 1.408153 1.327407 2.100615 1.687711 1.734104 2.109074 1.615609 1.658023 1.828022 1.706314 1.493195 1.833552 1.695300 1.425069 1.769926 1.810602 1.649460 1.793950 1.703080 1.490278 1.548438 1.862345 1.634166 1.661382 1.797945 1.327787 1.704324 1.590221 1.605987 1.615170 1.550614 1.629507 1.744424 1.849182 1.448911 1.795022 1.647112 1.723032 1.655129 1.815965 1.769597 1.588800 1.822328 1.779487 1.967005 2.098405 2.067396 1.968673 1.823992 1.964620 1.682559 1.841178 1.981663 2.514622 2.154121 1.832701 1.688722 2.042116 1.985679 1.882377 2.152225 2.072454 2.111304 1.715431 2.058301 2.001231 2.318747 1.837005 2.215280 2.204235 1.932818 2.092220 1.708972 2.419223 2.192612 2.273771 2.201681 2.259343 2.011750 1.750498 3.017796 2.411220 2.221580 2.883051 2.791509 2.627295 2.324741 2.239944 2.317120 2.185262 2.368338 2.256687 2.004394 2.180847 2.385783 2.908240 2.482661 2.926897 2.606842 2.476272 2.250957 2.573626 2.131352 2.697498 2.306006 2.359245 2.403840 2.335729 2.283589 2.301863 2.644894 2.558003 2.553995 2.297915 2.425340 2.477177 2.586569 2.528708 2.442195 2.442382 2.509709 2.518997 2.614586 2.472539 2.422674 2.680930 2.612225 2.726942 2.496095 2.718089 2.507754 2.750878 2.875020 2.761290 2.862957 2.842588 2.848332 2.834767 2.867037 2.827061 2.894367 2.888010 2.934293 2.799595 2.856713 2.880255 2.926732 2.884542 2.886756 2.816271 2.592949 2.772923 2.726107 2.888005 2.729599 3.018167 2.670480 2.907351 2.778027 2.943548 2.893363 2.853023 2.704934 2.967887 2.789800 2.723440 3.227036 3.276518 2.763437 2.730258 2.747144 2.928371 2.810716 2.958652 3.048064 3.107978 3.786209 2.966409 3.480066 3.428613 3.082364 2.975772 3.307041 3.495230 3.798124 4.378705 4.576809 4.355402 5.070479 5.071055 5.338530 5.084655 16.516895 16.577949 16.508415 34.874478 57.411454 57.413463 57.406196 57.405521 57.407312 57.408601 57.409087 57.409335 57.408252 57.404866 57.407209 57.400051 57.383449 57.389579 57.394354 57.386484 57.396908 57.377168 57.399079 57.401623 57.384444 57.384049 80.067204 80.077045 80.090291 80.072359 80.068366 80.043480 105.852105 105.845692 105.844428 105.839875 105.843767 561.961517</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.006320664162D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT51908.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 10:48:45 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="394">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="394">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
                     <matrix cols="1"
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                        x3="0.38925512"
                        y3="2.40799605"
                        z3="0.44424991"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.64068052"
                        y3="3.53062679"
                        z3="0.48085131"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.77027924"
                        y3="-0.37593804"
                        z3="0.1583774"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.41885322"
                        y3="-1.63216769"
                        z3="-0.01191708"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.55470521"
                        y3="0.80953276"
                        z3="0.23085363"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.59501079"
                        y3="-0.51207983"
                        z3="-0.068209"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.81308813"
                        y3="-1.70007969"
                        z3="-0.1315959"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.94850027"
                        y3="0.73583774"
                        z3="0.12715743"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.48851391"
                        y3="0.68602483"
                        z3="0.90942746"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.19491457"
                        y3="-0.60923284"
                        z3="-0.30916176"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.43760323"
                        y3="-1.01999667"
                        z3="2.14299322"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.16605749"
                        y3="0.18700374"
                        z3="1.89235909"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.28996505"
                        y3="3.64805431"
                        z3="-0.87053563"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.83826934"
                        y3="4.01770413"
                        z3="-1.68614468"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.81167739"
                        y3="1.95694314"
                        z3="-2.48701098"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.33369987"
                        y3="2.30569555"
                        z3="-3.33744034"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.66840569"
                        y3="-2.68456251"
                        z3="0.2831114"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.1779013"
                        y3="-3.42209896"
                        z3="-0.29393436"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.4975955"
                        y3="0.69067637"
                        z3="0.76274728"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.2101018"
                        y3="-4.78494427"
                        z3="1.57109051"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.63220896"
                        y3="-4.14417487"
                        z3="2.12191986"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.14818077"
                        y3="-3.38016057"
                        z3="2.67122033"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.20017379"
                        y3="-3.67332842"
                        z3="0.34042241"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.25556232"
                        y3="-3.44061776"
                        z3="0.10438168"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.19975112"
                        y3="0.98114935"
                        z3="0.45311595"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.52126766"
                        y3="4.09923372"
                        z3="1.42036832"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.67954171"
                        y3="3.16564451"
                        z3="0.41764441"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.44871828"
                        y3="4.2298483"
                        z3="-0.35040987"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.80902489"
                        y3="-2.53808282"
                        z3="-0.04349588"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.05471519"
                        y3="1.77274103"
                        z3="0.3704754"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.57550951"
                        y3="1.62879598"
                        z3="0.19211246"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">463.72559999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23ClN6O5/c1-3-27(10-11-28-21(31)8-9-22(28)32)16-5-6-18(19(13-16)24-14(2)30)26-25-15-4-7-20(29(33)34)17(23)12-15/h4-7,12-13,24H,3,8-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,28,19,31,23,25,34,15,16,14,13,30,21,27,29,20,33,26,24,32,17,18,1,9,11,10,8,7,12,4,2,3,5,6/E:(8,9)(21,22)(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1,32.1,33.1,34.1/rA:57ClO1O1O1O1O1NNNN2N2NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s6;s7;s8s13;;s15;s2s7s15;s3s7s16;s8;s8;s20;s19;s20;s9s21;s23;s10s24s25;s4s9;s27;s11;s29;s29;s12;s1s30s32;s31s32;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s21;s22;s22;s22;s23;s25;s9;s28;s28;s28;s30;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113254</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H23ClN6O5)]</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="Cl"
                        id="a1"
                        x3="-6.52859"
                        y3="-3.35918"
                        z3="-0.28091"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.41503"
                        y3="2.96839"
                        z3="0.89035"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.53531"
                        y3="-0.32225"
                        z3="-2.31753"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.63591"
                        y3="2.65302"
                        z3="0.36608"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-8.66095"
                        y3="-1.42009"
                        z3="-0.8457"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-8.67906"
                        y3="0.54361"
                        z3="0.31674"/>
                  <atom elementType="N"
                        id="a7"
                        x3="5.02951"
                        y3="1.11076"
                        z3="-0.50798"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.93148"
                        y3="-1.63882"
                        z3="0.82277"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.14784"
                        y3="1.12836"
                        z3="0.50025"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.6760"
                        y3="-1.3651"
                        z3="0.2070"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.36581"
                        y3="-0.22255"
                        z3="0.27385"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-8.06589"
                        y3="-0.4745"
                        z3="-0.20366"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.71189"
                        y3="0.13649"
                        z3="0.34694"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.7831"
                        y3="-0.56336"
                        z3="1.37405"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.20484"
                        y3="3.20318"
                        z3="-1.29569"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8959"
                        y3="2.10607"
                        z3="-2.34463"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.93996"
                        y3="2.48964"
                        z3="-0.16616"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.49268"
                        y3="0.81282"
                        z3="-1.78359"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.6314"
                        y3="-2.92473"
                        z3="0.57953"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.56444"
                        y3="-1.51119"
                        z3="0.62651"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.92361"
                        y3="-0.22989"
                        z3="0.66045"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.65192"
                        y3="-3.86145"
                        z3="1.80917"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.75055"
                        y3="-2.68003"
                        z3="0.3873"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.53206"
                        y3="-0.10611"
                        z3="0.50375"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.37456"
                        y3="-2.55839"
                        z3="0.25444"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.29434"
                        y3="-1.29524"
                        z3="0.32555"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.38926"
                        y3="2.4080"
                        z3="0.44425"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.64068"
                        y3="3.53063"
                        z3="0.48085"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.77028"
                        y3="-0.37594"
                        z3="0.15838"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.41885"
                        y3="-1.63217"
                        z3="-0.01192"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.55471"
                        y3="0.80953"
                        z3="0.23085"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.59501"
                        y3="-0.51208"
                        z3="-0.06821"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.81309"
                        y3="-1.70008"
                        z3="-0.1316"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.9485"
                        y3="0.73584"
                        z3="0.12716"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.48851"
                        y3="0.68603"
                        z3="0.90943"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.19491"
                        y3="-0.60923"
                        z3="-0.30916"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.4376"
                        y3="-1.0200"
                        z3="2.14299"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.16606"
                        y3="0.1870"
                        z3="1.89236"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.28997"
                        y3="3.64805"
                        z3="-0.87054"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.83827"
                        y3="4.0177"
                        z3="-1.68615"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.81168"
                        y3="1.95694"
                        z3="-2.48701"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.3337"
                        y3="2.3057"
                        z3="-3.33744"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.66841"
                        y3="-2.68456"
                        z3="0.28311"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.1779"
                        y3="-3.4221"
                        z3="-0.29393"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.4976"
                        y3="0.69068"
                        z3="0.76275"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.2101"
                        y3="-4.78494"
                        z3="1.57109"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.63221"
                        y3="-4.14417"
                        z3="2.12192"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.14818"
                        y3="-3.38016"
                        z3="2.67122"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.20017"
                        y3="-3.67333"
                        z3="0.34042"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.25556"
                        y3="-3.44062"
                        z3="0.10438"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.19975"
                        y3="0.98115"
                        z3="0.45312"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.52127"
                        y3="4.09923"
                        z3="1.42037"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.67954"
                        y3="3.16565"
                        z3="0.41764"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.44872"
                        y3="4.22985"
                        z3="-0.35041"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.80903"
                        y3="-2.53808"
                        z3="-0.0435"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.05471"
                        y3="1.77274"
                        z3="0.37048"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.57551"
                        y3="1.6288"
                        z3="0.19211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 23 Cl 1 N 6 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">463.72559999999964</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/C22H23ClN6O5/c1-3-27(10-11-28-21(31)8-9-22(28)32)16-5-6-18(19(13-16)24-14(2)30)26-25-15-4-7-20(29(33)34)17(23)12-15/h4-7,12-13,24H,3,8-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,28,19,31,23,25,34,15,16,14,13,30,21,27,29,20,33,26,24,32,17,18,1,9,11,10,8,7,12,4,2,3,5,6/E:(8,9)(21,22)(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1,32.1,33.1,34.1/rA:57ClO1O1O1O1O1NNNN2N2NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s6;s7;s8s13;;s15;s2s7s15;s3s7s16;s8;s8;s20;s19;s20;s9s21;s23;s10s24s25;s4s9;s27;s11;s29;s29;s12;s1s30s32;s31s32;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s21;s22;s22;s22;s23;s25;s9;s28;s28;s28;s30;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12788.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=000113254-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000113254</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">35 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="57">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="57">3 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000185 0.000053 0.074242 0.022853</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">-1.567401e-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">3551.7110079648</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">394</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">920</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">394</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">127</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">127</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C22H23ClN6O5</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="Cl"
                                 id="a1"
                                 x3="-6.655148"
                                 y3="2.267551"
                                 z3="0.607317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.993461"
                                 y3="-2.316044"
                                 z3="-1.142887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.688211"
                                 y3="0.357943"
                                 z3="2.468033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.201242"
                                 y3="-2.544426"
                                 z3="-0.670711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.531873"
                                 y3="0.021084"
                                 z3="0.846663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-8.296659"
                                 y3="-1.747014"
                                 z3="-0.576787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.369534"
                                 y3="-0.734905"
                                 z3="0.489725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.944921"
                                 y3="2.01831"
                                 z3="-0.473075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.241717"
                                 y3="-1.246988"
                                 z3="-0.635016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.588181"
                                 y3="0.973592"
                                 z3="-0.03577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.129222"
                                 y3="-0.224285"
                                 z3="-0.276827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-7.819051"
                                 y3="-0.744543"
                                 z3="0.094227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.930257"
                                 y3="0.426219"
                                 z3="-0.205322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.927936"
                                 y3="1.143896"
                                 z3="-1.147505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.80793"
                                 y3="-3.002581"
                                 z3="0.959882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.357373"
                                 y3="-2.110102"
                                 z3="2.143021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.455376"
                                 y3="-2.052539"
                                 z3="-0.041928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.791355"
                                 y3="-0.687403"
                                 z3="1.781086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.476913"
                                 y3="3.333482"
                                 z3="-0.03728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.60333"
                                 y3="1.697306"
                                 z3="-0.329222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.128024"
                                 y3="0.364526"
                                 z3="-0.555745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.388124"
                                 y3="4.429007"
                                 z3="-1.124392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.648099"
                                 y3="2.711949"
                                 z3="0.050076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.761887"
                                 y3="0.049851"
                                 z3="-0.451115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.297287"
                                 y3="2.404638"
                                 z3="0.131775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.207893"
                                 y3="1.091454"
                                 z3="-0.129706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.934266"
                                 y3="-2.445978"
                                 z3="-0.744032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.053088"
                                 y3="-3.67034"
                                 z3="-0.96053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.542573"
                                 y3="-0.262461"
                                 z3="-0.174907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.344269"
                                 y3="0.868036"
                                 z3="0.152236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.172081"
                                 y3="-1.513338"
                                 z3="-0.429748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.363567"
                                 y3="-0.50778"
                                 z3="0.000586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.7368"
                                 y3="0.746552"
                                 z3="0.246717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.564794"
                                 y3="-1.626842"
                                 z3="-0.350278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.773159"
                                 y3="0.060838"
                                 z3="-0.819758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.311933"
                                 y3="1.126041"
                                 z3="0.559178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.52518"
                                 y3="1.780985"
                                 z3="-1.829835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.412976"
                                 y3="0.403683"
                                 z3="-1.779436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.95867"
                                 y3="-3.492372"
                                 z3="0.455369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.535704"
                                 y3="-3.779778"
                                 z3="1.248758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.262108"
                                 y3="-2.116875"
                                 z3="2.278667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.810227"
                                 y3="-2.391874"
                                 z3="3.108796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.533861"
                                 y3="3.183375"
                                 z3="0.247769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.959088"
                                 y3="3.643656"
                                 z3="0.88556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.81329"
                                 y3="-0.454929"
                                 z3="-0.770842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.824854"
                                 y3="5.37144"
                                 z3="-0.747325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.343115"
                                 y3="4.625353"
                                 z3="-1.419299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.946286"
                                 y3="4.138292"
                                 z3="-2.032679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.969643"
                                 y3="3.736471"
                                 z3="0.244918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.439189"
                                 y3="3.172815"
                                 z3="0.3875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.820631"
                                 y3="-1.238299"
                                 z3="-0.593166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.248797"
                                 y3="-4.082284"
                                 z3="-1.966645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.023654"
                                 y3="-3.448358"
                                 z3="-0.872274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.325578"
                                 y3="-4.450454"
                                 z3="-0.229827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.852754"
                                 y3="1.828554"
                                 z3="0.32366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.554647"
                                 y3="-2.378538"
                                 z3="-0.689478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.074759"
                                 y3="-2.572054"
                                 z3="-0.553362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 Cl 1 N 6 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">463.72559999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23ClN6O5/c1-3-27(10-11-28-21(31)8-9-22(28)32)16-5-6-18(19(13-16)24-14(2)30)26-25-15-4-7-20(29(33)34)17(23)12-15/h4-7,12-13,24H,3,8-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,28,19,31,23,25,34,15,16,14,13,30,21,27,29,20,33,26,24,32,17,18,1,9,11,10,8,7,12,4,2,3,5,6/E:(8,9)(21,22)(31,32)(33,34)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1,32.1,33.1,34.1/rA:57ClO1O1O1O1O1NNNN2N2NCCCCC3C3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s5s6;s7;s8s13;;s15;s2s7s15;s3s7s16;s8;s8;s20;s19;s20;s9s21;s23;s10s24s25;s4s9;s27;s11;s29;s29;s12;s1s30s32;s31s32;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s21;s22;s22;s22;s23;s25;s9;s28;s28;s28;s30;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2246901 0.0438947 0.0388277</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= 32385 NPrTT= 165807 LenC2= 23697 LenP2D= 70569.</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= 394 RedAO= T EigKep= 3.08D-04 NBF= 394</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</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= 355 356 357 358 358 MxSgAt= 57 MxSgA2= 57.</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">-2013.95098775632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2013.93846380701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012523949310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2001.01007842824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">12.928385378779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2013.94330646867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.933228040431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2012.61508968289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.328216785774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.70642084909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.091331166196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.69140990812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015010940965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.71446175371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023051845585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73112475009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016662996379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73224147422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001116724133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73259132807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349853852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73267357033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082242263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73268073217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007161831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73290704217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226310002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73292116685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014124680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73291036809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010798763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73292232706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011958972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73292305794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000730884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73292307547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73292308015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73292308072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2014.73292308081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</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">-2014.73292308</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.006320829082e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.182368080691e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.250916046778e+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=      489748 IEndB=      489748 NGot=   402653184 MDV=   402335707</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402335707 LenY=   402180030</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 402652216 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= 610000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.39D-14 1.00D-09 XBig12= 6.61D+03 7.75D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.39D-14 1.00D-09 XBig12= 1.72D+03 8.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.39D-14 1.00D-09 XBig12= 6.07D+00 2.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.39D-14 1.00D-09 XBig12= 8.04D-03 1.45D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 4 Test12= 3.39D-14 1.00D-09 XBig12= 1.98D-06 7.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 3.39D-14 1.00D-09 XBig12= 2.28D-10 2.33D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.39D-14 1.00D-09 XBig12= 4.03D-14 2.85D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 845 with 174 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 449.49 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">799.243 83.531 362.218 -37.081 28.025 187.015</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1919.311 335.493 801.520 -110.573 132.220 370.786</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">PT18509.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 12:06:13 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="127">-100.71510 -18.79467 -18.79175 -18.76810 -18.76661 -18.75916 -14.20632 -14.06743 -14.06528 -14.06018 -14.05232 -14.04609 -10.02897 -10.02663 -10.02661 -9.99754 -9.98799 -9.98421 -9.98412 -9.97093 -9.96882 -9.96581 -9.96378 -9.95976 -9.94361 -9.93713 -9.93544 -9.93494 -9.92885 -9.92877 -9.92278 -9.92188 -9.91820 -9.91715 -9.19395 -7.02031 -7.00613 -7.00486 -1.10279 -0.99001 -0.97052 -0.97003 -0.95582 -0.94656 -0.90906 -0.88802 -0.87587 -0.83856 -0.80543 -0.78455 -0.76818 -0.76110 -0.73066 -0.72332 -0.71454 -0.69818 -0.69690 -0.67907 -0.65959 -0.64059 -0.62809 -0.62250 -0.60242 -0.58927 -0.57930 -0.57486 -0.55206 -0.54136 -0.53561 -0.51587 -0.50612 -0.49435 -0.48395 -0.47664 -0.47131 -0.46648 -0.46361 -0.45327 -0.44319 -0.43624 -0.43352 -0.42771 -0.42441 -0.42167 -0.42006 -0.41489 -0.41331 -0.40744 -0.40720 -0.40355 -0.39969 -0.39834 -0.38711 -0.38394 -0.38055 -0.37631 -0.37398 -0.37209 -0.36933 -0.36506 -0.36410 -0.35972 -0.35847 -0.35466 -0.35201 -0.34804 -0.34210 -0.33947 -0.33399 -0.32331 -0.31197 -0.30780 -0.29681 -0.28518 -0.28267 -0.25976 -0.25862 -0.25070 -0.24683 -0.24424 -0.24266 -0.23028 -0.22683 -0.22304 -0.22159 -0.20608 -0.19918</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.14315 -0.11672 -0.07480 -0.07201 -0.06743 -0.04482 -0.03283 -0.03010 -0.02352 -0.01621 0.04709 0.05156 0.05845 0.06209 0.06690 0.07645 0.07810 0.07907 0.08250 0.08608 0.09068 0.09240 0.09368 0.09571 0.10334 0.10358 0.11332 0.11509 0.12030 0.12747 0.13004 0.13362 0.13597 0.13714 0.13964 0.14607 0.14938 0.15272 0.15777 0.16154 0.16537 0.16824 0.17027 0.17553 0.17953 0.18317 0.18872 0.19289 0.19975 0.20007 0.20284 0.20960 0.21980 0.22324 0.22470 0.23004 0.23249 0.23836 0.23955 0.24155 0.24731 0.24861 0.25152 0.25461 0.25874 0.25994 0.26648 0.27000 0.27447 0.28376 0.28687 0.29086 0.29497 0.30150 0.30337 0.30695 0.31053 0.31338 0.31679 0.32015 0.32425 0.33016 0.33349 0.33769 0.33971 0.34208 0.34470 0.35118 0.35255 0.35604 0.35761 0.36571 0.36917 0.37216 0.37702 0.37887 0.37929 0.38269 0.38735 0.39154 0.39355 0.39789 0.40423 0.40518 0.40826 0.41261 0.41435 0.42318 0.42955 0.43442 0.44253 0.44852 0.45684 0.46574 0.46659 0.47316 0.47430 0.48473 0.48841 0.49534 0.50078 0.50192 0.51199 0.51739 0.52033 0.52887 0.53606 0.54502 0.54920 0.55257 0.56542 0.57853 0.58579 0.58671 0.59652 0.60614 0.61129 0.62087 0.62733 0.63251 0.64178 0.64762 0.65665 0.66252 0.66746 0.68059 0.68836 0.69506 0.70246 0.71066 0.71750 0.72430 0.73548 0.74580 0.75736 0.76345 0.76584 0.77177 0.80005 0.81020 0.81317 0.82135 0.82319 0.83002 0.83972 0.84846 0.86147 0.87023 0.88133 0.88419 0.89194 0.89712 0.91035 0.92349 0.92766 0.93008 0.93810 0.95269 0.95797 0.96279 0.97766 0.98476 0.99378 1.00403 1.01173 1.02544 1.03969 1.04467 1.04656 1.05388 1.06271 1.07348 1.07427 1.08782 1.09125 1.10771 1.11476 1.12408 1.12738 1.13911 1.15113 1.16366 1.17691 1.18388 1.19024 1.20951 1.21698 1.23311 1.24988 1.26299 1.30088 1.31074 1.33147 1.34881 1.39034 1.40933 1.42297 1.43041 1.44168 1.45965 1.48962 1.49794 1.53652 1.56690 1.60657 1.64511 1.68991 1.72125 1.74758 5.86955 5.90227 5.92356 8.83038 22.22830 22.27792 22.34213 22.39871 22.44355 22.48537 22.50611 22.51897 22.55633 22.55973 22.57150 22.58108 22.59434 22.60460 22.61208 22.61896 22.64252 22.65183 22.68347 22.72086 22.74944 22.76785 31.34092 31.46310 31.47913 31.50432 31.54237 31.58063 41.45494 41.51998 41.53487 41.54933 41.55266 217.73507</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">Cl O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C 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="57">0.021972 -0.216097 -0.220512 -0.283458 -0.185339 -0.215472 -0.184704 -0.157307 -0.437089 -0.051538 -0.265584 0.004992 -0.354236 -0.431285 -0.518349 -0.516128 0.197118 0.203085 -0.380377 0.554706 -0.473829 -0.667494 -0.378407 0.393542 -0.353800 -0.065788 0.198685 -0.770107 0.307222 -0.307617 -0.374951 0.508624 -0.270437 -0.327039 0.251813 0.237092 0.234718 0.270109 0.309890 0.256979 0.272155 0.260015 0.226323 0.248787 0.308256 0.228819 0.239887 0.219713 0.243483 0.256074 0.381146 0.259015 0.228464 0.252220 0.305591 0.240666 0.285787</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.021972 -0.216097 -0.220512 -0.283458 -0.185339 -0.215472 -0.184704 -0.157307 -0.055943 -0.051538 -0.265584 0.004992 0.134669 0.073542 0.048520 0.016042 0.197118 0.203085 0.094732 0.554706 -0.165573 0.020924 -0.134924 0.393542 -0.097726 -0.065788 0.198685 -0.030408 0.307222 -0.002026 -0.134286 0.508624 -0.270437 -0.041252</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">4.08483763e+00 7.13748569e-01 -2.80652201e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.99243023e+02 8.35307805e+01 3.62218019e+02 -3.70810833e+01 2.80250019e+01 1.87014702e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3684 0.0008 0.0011 0.0011 1.6246 3.3313 12.9441 18.0232 18.7909</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">12.8878 17.5932 18.7423 30.2402 32.4734 35.1425 36.7015 43.1367 54.6112 56.1685 74.0374 81.1286 92.6239 100.7751 110.4315 122.4085 123.5554 147.3013 152.0261 160.3876 175.1969 184.2685 198.8821 208.1925 225.6240 246.1186 255.7964 269.8029 291.3676 296.7023 321.3866 333.0402 354.2652 360.6070 371.8513 393.4281 411.4885 425.2127 445.4420 448.7223 460.8933 476.9819 503.1147 526.5463 530.0186 534.1315 543.9640 551.5705 563.7935 581.2058 592.1221 600.4157 603.5651 633.4522 641.5979 654.5740 656.1321 667.8802 673.0176 683.4462 709.8334 725.3681 755.1694 774.5407 779.7016 808.7137 825.9402 833.1709 840.1498 850.9108 876.1607 888.0386 909.5154 913.9067 917.3282 945.0656 957.5425 965.8707 974.6642 974.8933 1007.0527 1011.0015 1012.7993 1013.1275 1033.7783 1036.0801 1062.7200 1076.6157 1085.8281 1087.7988 1112.2292 1117.2049 1138.1353 1146.0127 1157.1988 1159.5271 1174.1722 1191.8579 1196.7910 1206.8051 1216.3490 1224.7583 1250.6332 1258.6789 1265.4914 1277.5461 1282.0523 1300.2609 1301.3415 1328.1578 1329.0055 1340.8244 1347.5258 1350.5761 1359.1350 1378.2138 1381.6596 1388.8566 1389.5394 1391.7970 1396.5184 1412.6487 1430.1455 1435.4884 1447.2354 1449.2081 1450.3240 1463.5252 1467.9376 1473.2277 1477.3452 1487.0357 1500.6411 1507.7210 1524.1630 1552.3699 1564.3018 1592.5012 1620.4640 1628.8821 1652.7949 1692.8842 2833.7884 2989.1869 2989.8359 2997.5995 3016.5613 3018.2071 3027.3677 3034.6188 3066.6941 3078.4084 3082.6315 3087.5644 3093.2925 3093.8104 3097.7068 3099.1192 3107.8242 3157.5488 3158.2506 3182.4468 3185.2991 3187.8434 3198.4862</array>
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</module>
