<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.30807"
                        y3="-3.15582"
                        z3="-1.41783"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.12474"
                        y3="-3.16204"
                        z3="1.39918"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.59569"
                        y3="1.80553"
                        z3="2.36944"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="2.69137"
                        y3="1.63163"
                        z3="-2.56786"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="7.48433"
                        y3="-0.45397"
                        z3="-2.39028"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-7.23223"
                        y3="-0.62924"
                        z3="2.54169"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="6.46895"
                        y3="2.2276"
                        z3="3.16827"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="-7.10273"
                        y3="1.87322"
                        z3="-3.17744"/>
                  <atom elementType="Cl"
                        id="a9"
                        x3="-9.84745"
                        y3="0.90416"
                        z3="-1.89801"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.05138"
                        y3="-1.99439"
                        z3="-0.07905"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.90238"
                        y3="0.23424"
                        z3="-1.35899"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-4.87453"
                        y3="0.46484"
                        z3="1.2766"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.18675"
                        y3="0.42013"
                        z3="1.45772"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.21123"
                        y3="0.35961"
                        z3="-1.68143"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-4.69893"
                        y3="-1.66056"
                        z3="-0.64972"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.58985"
                        y3="-1.79211"
                        z3="0.63386"/>
                  <atom elementType="O"
                        id="a17"
                        x3="9.1697"
                        y3="1.57458"
                        z3="1.91687"/>
                  <atom elementType="O"
                        id="a18"
                        x3="4.45193"
                        y3="1.28626"
                        z3="1.25398"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.84627"
                        y3="1.41769"
                        z3="-1.41701"/>
                  <atom elementType="O"
                        id="a20"
                        x3="9.50494"
                        y3="0.38652"
                        z3="-0.44916"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-9.49836"
                        y3="-0.22806"
                        z3="0.7431"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.21534"
                        y3="-1.27026"
                        z3="0.11615"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.1452"
                        y3="-1.30942"
                        z3="-0.24583"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.66748"
                        y3="-0.18906"
                        z3="-0.88591"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.68473"
                        y3="-0.04607"
                        z3="0.79319"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.33798"
                        y3="-1.79791"
                        z3="-0.41521"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.20234"
                        y3="-0.05112"
                        z3="1.02011"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.23037"
                        y3="-1.8498"
                        z3="0.34427"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.19534"
                        y3="-0.12882"
                        z3="-1.19413"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.58094"
                        y3="0.35524"
                        z3="-1.47057"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.6128"
                        y3="-1.33398"
                        z3="0.1047"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.55975"
                        y3="0.4849"
                        z3="1.3186"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.68988"
                        y3="-1.2267"
                        z3="-0.15832"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.91624"
                        y3="0.4790"
                        z3="-0.44782"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-5.99353"
                        y3="0.45456"
                        z3="0.44746"/>
                  <atom elementType="C"
                        id="a36"
                        x3="7.17096"
                        y3="0.24924"
                        z3="-0.88555"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.58903"
                        y3="1.11311"
                        z3="0.89616"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-7.15074"
                        y3="0.03938"
                        z3="0.99645"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-5.8858"
                        y3="1.05881"
                        z3="-0.93233"/>
                  <atom elementType="C"
                        id="a40"
                        x3="6.78172"
                        y3="1.48785"
                        z3="1.67107"/>
                  <atom elementType="C"
                        id="a41"
                        x3="8.38277"
                        y3="0.5988"
                        z3="-0.0910"/>
                  <atom elementType="C"
                        id="a42"
                        x3="8.05044"
                        y3="1.26181"
                        z3="1.25048"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-7.2055"
                        y3="1.18045"
                        z3="-1.63828"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-8.46109"
                        y3="0.1489"
                        z3="0.27299"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-8.36548"
                        y3="0.77025"
                        z3="-1.09769"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.99353"
                        y3="2.00644"
                        z3="2.8128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C24HCl9O12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">799.3266000000008</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/C24HCl9O12/c25-1-2(26)13(37)19(4(28)10(1)34)43-21-6(30)17(41)23(8(32)15(21)39)45-24-9(33)16(40)22(7(31)18(24)42)44-20-5(29)12(36)11(35)3(27)14(20)38/h35H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:45,43,40,38,36,32,30,26,28,44,42,41,39,37,33,31,27,29,35,34,25,24,22,23,9,8,7,6,5,3,4,1,2,21,17,20,19,18,15,16,13,14,12,11,10/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,34.1,36.1,37.1,38.1,39.1,40.1,41.1,42.1/rA:46ClClClClClClClClClOOOO1O1O1O1OO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;;;;;;;;;;;;s10;s10;s11;s12;s1s22;s13s22;s2s23;s14s23;s4s24s29;s16s24s28;s3s25s27;s15s25s26;s11;s12;s5s34;s18s34;s6s35;s19s35;s7s37;s20s36;s17s40s41;s8s39;s21s38;s9s43s44;s17;/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-24978.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=000284806.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">000284806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 35 35 35 35 35 35 35 35 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 13 14 15 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 27 28 29 34 34 35 35 36 37 38 39 40 41 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">26 28 32 30 36 38 40 43 45 22 23 24 34 25 35 27 29 33 31 42 46 37 39 41 44 26 27 28 29 30 31 32 33 33 32 31 30 36 37 38 39 41 40 44 43 42 42 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.6882 1.687 1.6881 1.6868 1.6902 1.6857 1.699 1.691 1.6896 1.3847 1.3888 1.3885 1.3849 1.3822 1.3927 1.2021 1.2019 1.2033 1.2019 1.3396 1.0101 1.2046 1.2018 1.1969 1.1996 1.3495 1.5178 1.3483 1.5151 1.3486 1.515 1.3504 1.5163 1.4899 1.4896 1.4948 1.4935 1.3486 1.5217 1.3464 1.5102 1.4906 1.4709 1.5008 1.5016 1.3556 1.5328 1.3439 1.508</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">22 24 25 42 10 10 26 10 10 28 11 11 30 12 12 32 1 1 22 13 13 22 2 2 23 14 14 23 4 4 24 16 16 24 3 3 25 15 15 25 11 11 36 12 12 38 5 5 34 18 18 34 6 6 35 19 19 35 7 7 37 20 20 36 17 17 40 8 8 39 21 21 38 9 9 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">10 11 12 17 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">23 34 35 46 26 27 27 28 29 29 30 31 31 32 33 33 22 33 33 22 32 32 23 31 31 23 30 30 24 29 29 24 28 28 25 27 27 25 26 26 36 37 37 38 39 39 34 41 41 34 40 40 35 44 44 35 43 43 37 42 42 36 42 42 40 41 41 39 45 45 38 45 45 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">118.8982 118.7372 118.7308 113.2863 116.0605 119.7909 123.7598 116.3095 119.2083 124.0285 116.4751 119.0306 124.0157 115.8308 120.2889 123.5813 122.25 115.2669 122.483 122.6123 123.7699 113.6141 122.3475 115.2474 122.4042 122.9106 123.5655 113.5215 122.3219 115.2378 122.4402 123.1346 123.3472 113.5127 122.1456 115.1917 122.6623 122.6728 123.5217 113.804 115.9409 119.8226 123.9004 116.7487 118.9247 123.8647 122.1633 114.9212 122.9147 121.6857 124.9132 113.3985 122.5221 115.3807 122.0963 123.3448 123.1209 113.5322 115.2085 121.2183 123.5712 124.131 122.8105 113.0583 126.0636 110.8046 123.1316 114.0598 122.9322 123.0075 122.8958 122.7183 114.3857 122.8435 114.0545 123.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">23 23 22 22 34 34 24 24 35 35 25 25 46 46 10 10 27 27 10 10 26 26 10 10 29 29 10 10 28 28 11 11 31 31 11 11 30 30 12 12 33 33 12 12 32 32 1 1 22 22 13 13 22 22 2 2 23 23 14 14 23 23 11 11 37 37 11 11 36 36 12 12 39 39 12 12 38 38 5 5 34 34 18 18 34 34 6 6 35 35 19 19 35 35 7 7 37 37 20 20 36 36 8 8 39 39 21 21 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">10 10 10 10 11 11 11 11 12 12 12 12 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 44 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">22 22 23 23 24 24 34 34 25 25 35 35 42 42 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 32 32 32 32 31 31 31 31 30 30 30 30 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 40 40 40 40 44 44 44 44 43 43 43 43 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">26 27 28 29 30 31 36 37 32 33 38 39 40 41 1 33 1 33 13 32 13 32 2 31 2 31 14 30 14 30 4 29 4 29 16 28 16 28 3 27 3 27 15 26 15 26 15 25 15 25 3 25 3 25 16 24 16 24 4 24 4 24 5 41 5 41 18 40 18 40 6 44 6 44 19 43 19 43 20 42 20 42 7 42 7 42 21 45 21 45 8 45 8 45 17 41 17 41 17 40 17 40 9 44 9 44 9 43 9 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">145.7406 -41.1481 141.0457 -46.3703 138.6697 -48.9465 148.9891 -37.4093 151.6209 -34.4367 134.8369 -52.6572 0.7209 -179.426 -7.235 172.6723 179.9574 -0.1352 9.1928 -170.1343 -178.2537 2.4192 -8.0583 171.5964 179.7546 -0.5906 10.0671 -169.3924 -177.9581 2.5824 -8.0969 171.8572 179.9398 -0.1061 9.5422 -169.6351 -178.6867 2.136 -6.5875 173.1718 179.692 -0.5487 8.9336 -170.6477 -177.6131 2.8056 -2.0863 177.4909 178.0003 -2.4224 -1.5832 178.642 177.735 -2.0398 -1.2535 177.9218 179.069 -1.7557 -1.6927 178.3502 177.7628 -2.1943 -6.4834 173.1813 -179.7942 -0.1294 7.7917 -171.6392 -179.1429 1.4262 -7.8302 171.8093 -179.9283 -0.2888 8.607 -170.8726 -179.456 1.0644 -1.487 178.7006 178.8259 -0.9865 -0.5214 178.9715 178.8881 -1.6191 -1.0749 179.0587 179.2615 -0.6048 -0.1954 179.5451 179.2855 -0.974 -0.1399 -179.976 -179.6034 0.5606 1.1203 -179.0215 -179.0646 0.7936 -0.0611 179.8435 -179.7788 0.1259 0.7371 -179.1751 -179.3963 0.6915</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">245</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 47586 NPrTT= 237955 LenC2= 27253 LenP2D= 77151.</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= 524 RedAO= T EigKep= 1.27D-04 NBF= 524</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524</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 16 out of a maximum of 245</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00638 0.00678 0.00700 0.00715 0.00722 0.00729 0.00771 0.00881 0.00903 0.01114 0.01144 0.01433 0.01436 0.01491 0.01528 0.01539 0.01545 0.01658 0.01779 0.01795 0.01815 0.01838 0.01851 0.01864 0.01866 0.01868 0.01895 0.02017 0.02036 0.02060 0.02074 0.02097 0.02122 0.02133 0.02482 0.02526 0.03430 0.03978 0.04228 0.04449 0.08901 0.09785 0.11053 0.15954 0.20028 0.21186 0.22158 0.24355 0.24620 0.24680 0.24744 0.24762 0.24824 0.24906 0.24916 0.24918 0.24923 0.24947 0.24971 0.24982 0.24990 0.24991 0.24993 0.24996 0.24996 0.24997 0.24997 0.24997 0.24998 0.24998 0.24999 0.24999 0.24999 0.25000 0.25000 0.25009 0.25034 0.25082 0.25533 0.26484 0.27826 0.28881 0.29041 0.29540 0.29944 0.30329 0.30573 0.30776 0.31494 0.31700 0.32056 0.32277 0.32473 0.32694 0.32827 0.33594 0.34204 0.34470 0.35523 0.36200 0.36852 0.37001 0.37167 0.37366 0.37425 0.37534 0.37642 0.40462 0.45248 0.45550 0.47284 0.47753 0.48607 0.48773 0.51209 0.51797 0.52126 0.52140 0.53152 0.54774 0.55004 0.55873 0.56353 0.58122 0.88074 1.01129 1.02815 1.03584 1.03744 1.03896 1.04783 1.06022</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.48715925D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00156820 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000075 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000074 0.000028 0.007546 0.001568</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.121565e-06</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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 13 14 15 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 26 27 28 29 34 34 35 35 36 37 38 39 40 41 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">26 28 32 30 36 38 40 43 45 22 23 24 34 25 35 27 29 33 31 42 46 37 39 41 44 26 27 28 29 30 31 32 33 33 32 31 30 36 37 38 39 41 40 44 43 42 42 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7851 1.7851 1.7847 1.7853 1.7857 1.7837 1.8117 1.7855 1.7809 1.3911 1.3916 1.3901 1.394 1.3902 1.3957 1.2657 1.2668 1.2666 1.2658 1.366 0.9982 1.2682 1.2635 1.2581 1.2599 1.372 1.5104 1.3715 1.5103 1.3731 1.5108 1.3725 1.51 1.4735 1.4738 1.4744 1.4716 1.3705 1.5101 1.3697 1.5001 1.4851 1.4601 1.4887 1.4887 1.378 1.52 1.3703 1.5111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">22 24 25 42 10 10 26 10 10 28 11 11 30 12 12 32 1 1 22 13 13 22 2 2 23 14 14 23 4 4 24 16 16 24 3 3 25 15 15 25 11 11 36 12 12 38 5 5 34 18 18 34 6 6 35 19 19 35 7 7 37 20 20 36 17 17 40 8 8 39 21 21 38 9 9 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">10 11 12 17 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">23 34 35 46 26 27 27 28 29 29 30 31 31 32 33 33 22 33 33 22 32 32 23 31 31 23 30 30 24 29 29 24 28 28 25 27 27 25 26 26 36 37 37 38 39 39 34 41 41 34 40 40 35 44 44 35 43 43 37 42 42 36 42 42 40 41 41 39 45 45 38 45 45 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">121.9239 121.869 122.1742 110.9619 119.3916 117.3568 122.363 119.4133 117.2961 122.4355 119.2394 117.5561 122.3232 119.1576 117.7587 122.3006 121.7226 117.4783 120.7904 119.7047 123.5994 116.6847 121.7529 117.4928 120.7496 119.5741 123.7046 116.7149 121.696 117.4764 120.8178 119.8664 123.4532 116.6709 121.7052 117.4496 120.8409 119.7724 123.4576 116.7634 119.5876 117.0473 122.6192 119.5554 117.4673 122.1756 121.5124 117.0607 121.416 119.9003 124.2574 115.8326 121.4559 117.0865 121.4455 120.3534 122.9858 116.6479 117.8666 119.3486 122.7847 123.3733 120.6786 115.9477 125.1728 113.5119 121.3145 115.758 123.0018 121.2401 122.3661 121.3888 116.243 122.4126 115.452 122.1347</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">23 23 22 22 34 34 24 24 35 35 25 25 46 46 10 10 27 27 10 10 26 26 10 10 29 29 10 10 28 28 11 11 31 31 11 11 30 30 12 12 33 33 12 12 32 32 1 1 22 22 13 13 22 22 2 2 23 23 14 14 23 23 11 11 37 37 11 11 36 36 12 12 39 39 12 12 38 38 5 5 34 34 18 18 34 34 6 6 35 35 19 19 35 35 7 7 37 37 20 20 36 36 8 8 39 39 21 21 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">10 10 10 10 11 11 11 11 12 12 12 12 17 17 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 43 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">22 22 23 23 24 24 34 34 25 25 35 35 42 42 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 32 32 32 32 31 31 31 31 30 30 30 30 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 40 40 40 40 44 44 44 44 43 43 43 43 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">26 27 28 29 30 31 36 37 32 33 38 39 40 41 1 33 1 33 13 32 13 32 2 31 2 31 14 30 14 30 4 29 4 29 16 28 16 28 3 27 3 27 15 26 15 26 15 25 15 25 3 25 3 25 16 24 16 24 4 24 4 24 5 41 5 41 18 40 18 40 6 44 6 44 19 43 19 43 20 42 20 42 7 42 7 42 21 45 21 45 8 45 8 45 17 41 17 41 17 40 17 40 9 44 9 44 9 43 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">149.3328 -41.1986 150.0266 -40.2985 149.3338 -41.1579 149.4367 -40.196 150.63 -39.2683 147.9171 -42.1103 0.3545 -179.9689 -8.4073 172.6929 -177.327 3.7732 5.0068 -173.8217 174.1397 -4.6889 -8.3193 172.4943 -177.4414 3.3721 5.323 -173.7923 174.6625 -4.4528 -8.0259 173.1464 -177.0125 4.1597 4.5531 -174.3679 173.7154 -5.2056 -7.656 173.1119 -177.2883 3.4796 4.9236 -174.1782 174.6937 -4.4081 2.6611 -178.2734 -178.3937 0.6718 2.9021 -177.834 -178.3195 0.9444 3.2167 -177.9048 -177.5631 1.3154 2.6169 -178.5074 -178.3081 0.5677 -8.2045 173.0377 -178.013 3.2292 5.4679 -173.4399 175.5195 -3.3883 -8.3318 172.9724 -177.8151 3.4891 4.9842 -173.745 174.676 -4.0532 -0.1077 -179.8538 178.7032 -1.043 2.6082 -177.4403 -178.5374 1.4141 -0.1879 -179.6657 178.5625 -0.9153 3.3002 -176.6005 -178.0072 2.0922 0.1983 -179.4545 -179.7525 0.5946 -0.3272 179.3633 179.4263 -0.8832 0.1154 -179.5824 180.0087 0.3109 -0.214 179.5034 179.2693</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-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 =   -0.0001|-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 =    0.0001|-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 =    0.0001|-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 =   -0.0001|-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="-2.308072"
                                 y3="-3.155823"
                                 z3="-1.417829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.124743"
                                 y3="-3.162043"
                                 z3="1.399179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.595694"
                                 y3="1.805531"
                                 z3="2.369439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="2.69137"
                                 y3="1.631626"
                                 z3="-2.567861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="7.484334"
                                 y3="-0.453968"
                                 z3="-2.390282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-7.232232"
                                 y3="-0.629237"
                                 z3="2.541692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="6.468948"
                                 y3="2.227597"
                                 z3="3.168266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="-7.102733"
                                 y3="1.873224"
                                 z3="-3.177435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a9"
                                 x3="-9.847447"
                                 y3="0.904159"
                                 z3="-1.898009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.051377"
                                 y3="-1.994392"
                                 z3="-0.079053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.902383"
                                 y3="0.234235"
                                 z3="-1.35899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-4.874533"
                                 y3="0.464843"
                                 z3="1.276596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.186748"
                                 y3="0.420129"
                                 z3="1.457723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.211227"
                                 y3="0.359605"
                                 z3="-1.681433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-4.698933"
                                 y3="-1.66056"
                                 z3="-0.649724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.589851"
                                 y3="-1.79211"
                                 z3="0.633856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="9.1697"
                                 y3="1.574582"
                                 z3="1.916872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="4.451926"
                                 y3="1.286256"
                                 z3="1.253976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.846267"
                                 y3="1.417692"
                                 z3="-1.41701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="9.504943"
                                 y3="0.386523"
                                 z3="-0.449162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-9.498362"
                                 y3="-0.228058"
                                 z3="0.743099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.215338"
                                 y3="-1.270259"
                                 z3="0.116154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.145201"
                                 y3="-1.309419"
                                 z3="-0.245833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.667483"
                                 y3="-0.189055"
                                 z3="-0.885907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.684732"
                                 y3="-0.046073"
                                 z3="0.793194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.337977"
                                 y3="-1.797906"
                                 z3="-0.415209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.202337"
                                 y3="-0.051123"
                                 z3="1.020113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.230369"
                                 y3="-1.849801"
                                 z3="0.344267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.195342"
                                 y3="-0.128821"
                                 z3="-1.194131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.580944"
                                 y3="0.35524"
                                 z3="-1.470565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.612797"
                                 y3="-1.333984"
                                 z3="0.104698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.55975"
                                 y3="0.4849"
                                 z3="1.3186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.689877"
                                 y3="-1.226703"
                                 z3="-0.158323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.916244"
                                 y3="0.4790"
                                 z3="-0.447822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.993534"
                                 y3="0.454557"
                                 z3="0.447461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="7.170962"
                                 y3="0.249237"
                                 z3="-0.885554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="5.589026"
                                 y3="1.113107"
                                 z3="0.896156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-7.150742"
                                 y3="0.039382"
                                 z3="0.996448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-5.885796"
                                 y3="1.058813"
                                 z3="-0.93233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="6.781723"
                                 y3="1.487852"
                                 z3="1.67107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="8.382772"
                                 y3="0.5988"
                                 z3="-0.090998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="8.050441"
                                 y3="1.261813"
                                 z3="1.250484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-7.205504"
                                 y3="1.18045"
                                 z3="-1.638284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-8.461085"
                                 y3="0.148896"
                                 z3="0.272986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-8.365482"
                                 y3="0.770247"
                                 z3="-1.097686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.993526"
                                 y3="2.00644"
                                 z3="2.812802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                        </bondArray>
                        <formula concise="C24HCl9O12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">799.3266000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24HCl9O12/c25-1-2(26)13(37)19(4(28)10(1)34)43-21-6(30)17(41)23(8(32)15(21)39)45-24-9(33)16(40)22(7(31)18(24)42)44-20-5(29)12(36)11(35)3(27)14(20)38/h35H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:45,43,40,38,36,32,30,26,28,44,42,41,39,37,33,31,27,29,35,34,25,24,22,23,9,8,7,6,5,3,4,1,2,21,17,20,19,18,15,16,13,14,12,11,10/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,34.1,36.1,37.1,38.1,39.1,40.1,41.1,42.1/rA:46ClClClClClClClClClOOOO1O1O1O1OO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;;;;;;;;;;;;s10;s10;s11;s12;s1s22;s13s22;s2s23;s14s23;s4s24s29;s16s24s28;s3s25s27;s15s25s26;s11;s12;s5s34;s18s34;s6s35;s19s35;s7s37;s20s36;s17s40s41;s8s39;s21s38;s9s43s44;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 5.252183 0.000000 6.248292 6.921035 0.000000 7.016884 6.248018 7.236036 0.000000 10.204749 7.100627 11.373972 5.230080 0.000000 6.805057 9.760811 5.239776 11.388455 15.521997 0.000000 11.271626 7.144929 9.109555 6.894087 6.254539 14.009869 0.000000 7.167726 11.464974 7.147433 9.816028 14.792497 6.243997 14.986128 0.000000 8.576491 13.066705 8.462358 12.577752 17.391880 5.376021 17.136026 3.179540 0.000000 2.869480 2.878207 5.187300 5.183130 8.031290 7.765091 8.419318 8.618587 10.376569 0.000000 7.967849 5.182421 8.520054 2.881432 2.864203 12.775359 5.188802 12.252177 14.774871 5.580749 0.000000 5.191904 7.884110 2.860919 8.566453 12.924078 2.890713 11.634444 5.175597 5.916163 5.581080 10.128553 0.000000 5.055319 4.263610 2.924651 5.094763 8.626511 7.205207 7.105715 8.451451 10.238375 2.865295 5.819595 4.691496 0.000000 4.332965 5.055069 5.136056 2.924876 7.352717 8.614968 8.134374 7.617288 10.075732 2.859700 4.703895 5.884383 3.164861 0.000000 2.922672 7.281141 5.054972 8.314705 12.365978 4.203138 12.426439 4.965401 5.885847 4.694346 9.812165 2.873827 5.397260 5.408804 0.000000 7.324648 2.922190 8.221151 5.057390 4.394777 12.031366 5.110018 12.832659 14.903549 4.700016 2.859228 9.750975 5.328101 5.400258 9.377974 0.000000 12.854424 8.505001 11.776360 7.879394 5.050450 16.561117 3.047372 17.053833 19.407593 10.087098 5.544168 14.102551 9.438575 9.730273 14.470402 5.827157 0.000000 8.518696 5.022373 7.154219 4.221999 5.050197 11.909949 2.935815 12.389192 14.647630 5.728818 2.852587 9.362589 4.723239 5.240118 9.800307 3.143232 4.772835 0.000000 5.230628 8.803401 4.421843 7.627988 12.509760 5.055103 12.235800 2.897972 5.050433 6.035182 9.820393 2.857312 5.565100 5.173752 3.175857 10.175913 14.407870 9.675114 0.000000 12.370685 8.395001 12.505339 7.243200 2.925275 17.032616 5.068787 16.895818 19.413452 9.855404 4.694096 14.482876 9.877561 9.375093 14.352034 5.484296 2.668705 5.407696 14.420724 0.000000 8.058641 12.005635 7.377485 12.767554 17.270816 2.920826 16.336054 5.052228 2.894689 9.645797 14.560699 4.705797 9.361463 10.024960 5.198705 14.175187 18.791588 14.041534 5.386701 19.050585 0.000000 2.665056 4.047362 4.055017 5.557629 9.090261 6.518984 8.977674 7.442488 9.126788 1.384659 6.470399 4.212708 2.390652 2.814758 3.588083 5.851544 10.917175 6.320466 4.770673 10.862271 8.371841 0.000000 4.087527 2.664166 5.526016 4.053665 6.746485 8.855186 7.246298 9.314071 11.334369 1.388813 4.211698 6.457785 2.769030 2.391421 5.868588 3.587821 8.797007 4.463338 6.686290 8.532459 10.743964 2.388454 0.000000 6.692676 4.054667 7.335055 2.663953 4.111165 11.434421 5.488600 11.202752 13.596794 4.211909 1.388510 8.835725 4.551791 3.588815 8.498119 2.393789 6.421867 2.714957 8.680302 5.882004 13.266298 5.100497 2.833164 0.000000 4.056397 6.620158 2.664393 7.400408 11.621056 3.997760 10.672758 5.579635 6.791507 4.214028 8.857145 1.382150 3.590938 4.633233 2.391063 8.458295 13.004830 8.257883 2.894266 13.255117 5.816693 2.838119 5.099399 7.542870 0.000000 1.688218 5.006870 4.561298 6.456774 10.108654 5.836333 10.325110 6.618911 8.117388 2.319514 7.579125 3.796887 3.613217 3.571641 2.376547 7.006809 12.216338 7.642056 4.199428 12.042742 7.421402 1.349473 3.521340 6.235023 2.518513 0.000000 4.099436 4.570665 2.685012 5.555732 9.340842 6.245723 8.285876 7.492476 9.174199 2.511806 6.558137 3.717126 1.202082 3.076558 4.195811 6.060501 10.536899 5.814978 4.623333 10.816476 8.302534 1.517763 2.949044 5.231356 2.492750 2.530035 0.000000 5.040647 1.687002 6.383859 4.562165 6.085249 9.790775 6.524239 10.647539 12.589112 2.325182 3.792618 7.530368 3.497831 3.614121 7.002789 2.377887 7.896442 3.949397 7.991082 7.651804 11.847035 3.501543 1.348266 2.517281 6.200273 4.631337 3.933889 0.000000 4.635374 4.097497 5.550919 2.687826 6.409986 9.232052 7.238379 8.763545 11.113311 2.505606 3.728423 6.580297 3.040370 1.201876 6.114334 4.198900 8.727560 4.312889 6.240386 8.358829 10.868211 2.971718 1.515122 2.492009 5.269861 3.984584 3.264625 2.529767 0.000000 6.019371 4.562327 6.606554 1.686835 5.054100 10.647339 6.335696 9.949436 12.447848 3.792913 2.327267 7.946260 4.029789 2.379084 7.598279 3.615993 7.508211 3.433728 7.503008 6.999000 12.294315 4.423989 2.516429 1.348573 6.674156 5.472257 4.547727 2.877277 1.493527 0.000000 6.379175 2.689198 7.316486 4.097126 4.689153 11.137785 5.497991 11.656808 13.791240 3.727744 2.502943 8.754650 4.398196 4.198712 8.352285 1.201883 6.528622 2.981717 9.024582 6.163140 13.173197 4.828569 2.492490 1.514976 7.442222 5.991430 5.066481 1.494847 2.997243 2.529753 0.000000 4.561387 5.937269 1.688082 6.632784 10.748065 4.956747 9.379533 6.540678 7.977022 3.793713 7.931945 2.315251 2.377959 4.085855 3.612949 7.534616 11.795140 7.057616 3.685352 12.193912 6.998846 2.516725 4.403827 6.640218 1.350396 2.875149 1.489626 5.417139 4.559735 5.850042 6.548453 0.000000 2.686493 6.323066 4.096494 7.395690 11.421110 4.493921 11.233882 5.511095 6.744090 3.719451 8.797890 2.514703 4.194708 4.478264 1.203288 8.336734 13.323751 8.637043 3.148707 13.296254 5.962244 2.490096 4.836577 7.465711 1.516344 1.489932 2.993085 5.974124 5.113082 6.599070 7.308197 2.527464 0.000000 9.043905 5.571722 9.063649 4.027769 2.665049 13.529516 4.054524 13.374917 15.835964 6.470406 1.384937 10.927703 6.393831 5.838088 10.830534 2.843815 4.168579 2.385793 10.846756 3.589891 15.476702 7.364607 5.099225 2.386450 9.695079 8.562566 7.287665 4.431297 4.818022 3.490780 2.982961 8.658103 9.760676 0.000000 5.486053 8.938232 4.130914 9.268507 13.803301 2.663604 12.878661 4.047568 4.533874 6.448550 11.046846 1.392743 5.894114 6.560508 2.711739 10.820827 15.275382 10.509511 2.391674 15.524540 3.582902 5.090767 7.386055 9.773810 2.387620 4.379599 4.851723 8.541270 7.396965 8.786943 9.777421 3.542693 2.915552 11.943406 0.000000 10.086121 6.505472 10.411753 4.980753 1.690238 14.831377 4.565106 14.547454 17.061074 7.605688 2.317502 12.239907 7.723733 7.005963 12.024864 3.624616 3.688507 3.611946 12.085592 2.378393 16.755497 8.581510 6.256872 3.530788 10.988699 9.738169 8.592667 5.507075 5.995513 4.628363 4.018423 9.980009 10.984766 1.348598 13.233406 0.000000 9.270515 5.525504 8.345038 4.545843 4.104704 13.043320 2.679335 13.351130 15.688713 6.513196 2.515865 10.490522 5.844240 6.011028 10.766851 3.083413 3.751806 1.204580 10.692935 4.203833 15.147654 7.251773 5.188483 2.926380 9.346491 8.545821 6.891546 4.512647 5.021568 3.901831 3.243477 8.183865 9.627288 1.521657 11.609940 2.534420 0.000000 6.284069 9.820689 5.074726 10.588046 15.029930 1.685666 13.964277 4.559230 4.049437 7.462836 12.282666 2.332515 6.989632 7.840419 3.407499 11.888118 16.418308 11.672314 3.610419 16.721906 2.376348 6.141588 8.496187 10.983143 3.473016 5.341452 5.949141 9.591642 8.630414 10.044483 10.887384 4.623795 3.861872 13.153908 1.346435 14.446355 12.785329 0.000000 5.549682 9.349882 4.720597 8.750477 13.534198 4.090383 13.069837 2.680429 4.080580 6.640074 10.828055 2.500961 6.212843 6.182535 2.980520 10.969042 15.331403 10.568830 1.201803 15.412990 4.184941 5.323258 7.450820 9.634546 3.007140 4.584242 5.194110 8.715611 7.184812 8.512955 9.850085 4.056925 3.262626 11.826203 1.510151 13.081916 11.619718 2.521807 0.000000 10.664398 6.586570 9.408751 5.892384 4.556194 14.199683 1.699013 14.711717 17.017882 7.866397 3.779516 11.707709 7.053023 7.462147 12.128646 4.079003 2.402160 2.375408 12.031264 3.622739 16.396544 8.601042 6.577965 4.364475 10.614625 9.915528 8.157046 5.797858 6.483106 5.366491 4.523093 9.401769 10.971321 2.501308 12.875252 2.867403 1.470868 14.023793 12.939390 0.000000 11.408410 7.451677 11.315329 6.292347 2.683695 15.882931 4.115641 15.841437 18.322102 8.823812 3.722072 13.328330 8.710174 8.328316 13.287132 4.541818 2.367055 4.211069 13.320524 1.196917 17.919664 9.780593 7.486502 4.846292 12.117026 10.990167 9.671157 6.636050 7.307906 5.968562 5.150399 11.033527 12.210072 2.495082 14.387109 1.490636 3.007325 15.581577 14.300751 2.541388 0.000000 11.572994 7.396385 10.718576 6.590612 4.064426 15.453264 2.666786 15.798702 18.176230 8.832327 4.216105 12.949548 8.282672 8.418040 13.217322 4.656432 1.339641 3.598600 13.170607 2.402188 17.619241 9.672267 7.518812 5.087190 11.816682 10.956991 9.348303 6.661577 7.409615 6.175871 5.267226 10.638815 12.083564 2.837576 14.090058 2.522192 2.491230 15.252372 14.107607 1.355593 1.532842 0.000000 6.544975 10.730188 6.140270 9.950668 14.799600 4.554984 14.532380 1.691001 2.669018 7.980749 12.148014 3.800269 7.708844 7.462141 3.915544 12.374536 16.761318 12.011330 2.381438 16.771505 3.593338 6.705678 8.824548 10.984692 4.451099 5.836038 6.679960 10.106860 8.513852 9.822610 11.242598 5.550674 4.510466 13.194298 2.519151 14.426245 13.043309 2.871733 1.501598 14.376677 15.675674 15.527249 0.000000 7.186069 11.148560 6.445337 11.603713 16.177541 2.694921 15.349578 4.089478 2.684333 8.685667 13.463020 3.737701 8.363123 8.892308 4.275431 13.199419 17.764558 13.000069 4.187223 17.982106 1.199602 7.385083 9.730189 12.188495 4.808553 6.461896 7.299838 10.876905 9.771189 11.180740 12.165767 6.002663 4.984248 14.399171 2.492524 15.675241 14.096938 1.500796 2.985440 15.365241 16.853795 16.577834 2.508693 0.000000 7.225561 11.477894 6.810523 11.187375 15.949488 4.060527 15.504275 2.671413 1.689577 8.820725 13.281259 4.232873 8.575802 8.606354 4.421886 13.319330 17.810590 13.041569 3.592496 17.886305 2.380865 7.534032 9.772602 12.073001 5.113827 6.587261 7.514677 11.009811 9.603488 10.960635 12.220994 6.294949 5.170251 14.299470 2.848381 15.546625 14.100399 2.528864 2.501890 15.414888 16.779357 16.590300 1.343898 1.507965 0.000000 13.125293 8.711586 11.599438 8.295131 5.950072 16.440667 2.559054 17.175280 19.452224 10.304356 6.105900 14.037789 9.414354 10.001949 14.591758 6.210406 1.010064 4.855382 14.483708 3.677783 18.741040 11.055748 9.052424 6.845976 13.001148 12.381279 10.554758 8.167285 9.023665 7.886374 6.887997 11.748443 13.421979 4.736497 15.251726 4.481890 4.007767 16.364775 15.372646 2.542550 3.284285 1.970968 16.819721 17.735969 17.836907 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1234705 0.0181541 0.0178263</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">44  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="524">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524</array>
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                            delimiter="|"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9337 1.3593 1.7477</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4029</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-341.0994 -307.8233 -306.1510</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1724 22.4639 5.4455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.7415 10.5346 12.2069 7.1724 22.4639 5.4455</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">244.2629 -38.6343 72.0788 113.1896 205.6058 133.3090 150.8812 -9.7042 26.1895 53.4144</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-68059.5213 -4171.6950 -5180.1641 -37.7893 1631.9168 -157.9625 -18.1252 -946.7155 7.8420 -10433.4036 -10295.2735 -1507.2250 426.4735 -349.4630 83.2897</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.369715"
                                 y3="-3.422087"
                                 z3="-1.161626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.37821"
                                 y3="-3.284283"
                                 z3="1.312281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.576567"
                                 y3="2.049945"
                                 z3="2.30498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="2.385969"
                                 y3="2.011287"
                                 z3="-2.426203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="7.404676"
                                 y3="0.178388"
                                 z3="-2.770375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-7.499641"
                                 y3="0.025199"
                                 z3="2.752039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="6.689445"
                                 y3="1.587846"
                                 z3="3.521244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="-6.866677"
                                 y3="1.140531"
                                 z3="-3.589004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a9"
                                 x3="-9.854762"
                                 y3="0.762746"
                                 z3="-2.246791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.021974"
                                 y3="-1.966114"
                                 z3="0.047433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.799055"
                                 y3="0.594348"
                                 z3="-1.312766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-4.932732"
                                 y3="0.503394"
                                 z3="1.252079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.147558"
                                 y3="0.394194"
                                 z3="1.514724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.015994"
                                 y3="0.323148"
                                 z3="-1.527734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-4.80655"
                                 y3="-1.842987"
                                 z3="-0.254589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.758781"
                                 y3="-1.686578"
                                 z3="0.291839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="9.32639"
                                 y3="1.235919"
                                 z3="1.953842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="4.513189"
                                 y3="1.147886"
                                 z3="1.398626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.724391"
                                 y3="0.954009"
                                 z3="-1.491489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="9.561516"
                                 y3="0.666903"
                                 z3="-0.687599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-9.693258"
                                 y3="0.291686"
                                 z3="0.691941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.235469"
                                 y3="-1.305293"
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                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                        </bondArray>
                        <formula concise="C24HCl9O12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">799.3266000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24HCl9O12/c25-1-2(26)13(37)19(4(28)10(1)34)43-21-6(30)17(41)23(8(32)15(21)39)45-24-9(33)16(40)22(7(31)18(24)42)44-20-5(29)12(36)11(35)3(27)14(20)38/h35H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:45,43,40,38,36,32,30,26,28,44,42,41,39,37,33,31,27,29,35,34,25,24,22,23,9,8,7,6,5,3,4,1,2,21,17,20,19,18,15,16,13,14,12,11,10/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,34.1,36.1,37.1,38.1,39.1,40.1,41.1,42.1/rA:46ClClClClClClClClClOOOO1O1O1O1OO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;;;;;;;;;;;;s10;s10;s11;s12;s1s22;s13s22;s2s23;s14s23;s4s24s29;s16s24s28;s3s25s27;s15s25s26;s11;s12;s5s34;s18s34;s6s35;s19s35;s7s37;s20s36;s17s40s41;s8s39;s21s38;s9s43s44;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.755266 7.176931 12.242860 3.556235 3.750726 3.656761 11.911982 2.417428 16.956723 8.702455 6.339358 3.619884 11.056688 9.913284 8.692337 5.542779 6.078095 4.768416 4.068595 10.011709 11.096656 1.370505 13.318624 0.000000 9.440698 5.432369 8.444749 4.840743 4.186457 13.351223 2.808429 13.360541 15.878567 6.506480 2.477543 10.643111 5.899971 6.237164 10.947874 2.926048 3.772276 1.268188 10.703790 4.217023 15.406685 7.343300 5.188682 2.949472 9.455820 8.675876 7.015312 4.432035 5.112428 4.056109 3.180208 8.268065 9.722513 1.510083 11.782883 2.527817 0.000000 6.566890 10.339094 5.194729 10.415603 15.185806 1.783671 14.272548 4.685938 4.156354 7.695039 12.325309 2.389608 7.174149 7.745422 3.542421 12.250525 16.681308 11.851257 3.643557 16.952997 2.410744 6.335002 8.702350 11.059229 3.617412 5.533820 6.077066 9.913880 8.691783 10.012726 11.101862 4.767610 4.060655 13.312575 1.369733 14.621687 13.015447 0.000000 5.456935 9.484203 4.864137 8.478288 13.411651 4.170651 13.391247 2.777509 4.159275 6.546488 10.684241 2.475837 6.278817 5.933340 2.912542 10.993813 15.502302 10.678586 1.263500 15.445403 4.205996 5.227260 7.387446 9.497128 2.971457 4.462034 5.151378 8.720073 7.056520 8.306950 9.768098 4.084345 3.196733 11.814234 1.500100 13.054024 11.745829 2.512932 0.000000 10.758347 6.376622 9.528877 6.213472 4.675397 14.478527 1.811749 14.769860 17.232113 7.797889 3.773625 11.861982 7.095054 7.678878 12.259126 3.876680 2.435901 2.413476 12.072724 3.658902 16.650438 8.649365 6.526577 4.382987 10.711032 9.992436 8.262666 5.654246 6.552306 5.515489 4.432323 9.481890 11.025745 2.516697 13.050829 2.890430 1.460102 14.247811 13.086022 0.000000 11.586358 7.409460 11.333900 6.522880 2.794135 16.188079 4.197695 15.634102 18.362564 8.851466 3.761887 13.412399 8.725913 8.491996 13.456050 4.411800 2.415195 4.225823 13.182976 1.258065 18.118262 9.859112 7.507114 4.899413 12.173691 11.113201 9.754289 6.595370 7.364384 6.094670 5.145717 11.060904 12.282464 2.491147 14.477663 1.485141 2.959515 15.753027 14.298280 2.527172 0.000000 11.708907 7.249406 10.841566 6.913958 4.185754 15.776045 2.761995 15.794142 18.361837 8.819669 4.258642 13.114374 8.348936 8.644847 13.384378 4.491558 1.366027 3.659822 13.181445 2.417546 17.888180 9.756759 7.516136 5.148493 11.931197 11.072300 9.478169 6.573535 7.500818 6.347248 5.233022 10.734791 12.169664 2.871466 14.269440 2.547854 2.491940 15.492273 14.234613 1.378007 1.520012 0.000000 6.410231 10.819686 6.271954 9.592130 14.564377 4.686121 14.831955 1.785477 2.768687 7.857682 11.929227 3.805928 7.749626 7.157066 3.876329 12.325852 16.880875 12.077864 2.420943 16.718448 3.658844 6.585957 8.715678 10.777889 4.431481 5.700674 6.617648 10.057739 8.329610 9.547452 11.093719 5.572679 4.467367 13.109574 2.543603 14.313677 13.115849 2.903600 1.488742 14.476932 15.596805 15.596830 0.000000 7.399721 11.590143 6.537685 11.351444 16.224164 2.795676 15.637965 4.196725 2.787130 8.853152 13.429706 3.766183 8.501535 8.732427 4.394806 13.470740 17.976768 13.134170 4.208006 18.129613 1.259906 7.511520 9.868946 12.188354 4.904257 6.592738 7.373724 11.122090 9.767041 11.075512 12.296683 6.103062 5.141991 14.484274 2.493975 15.766482 14.272442 1.488688 2.946204 15.542493 16.949427 16.760340 2.522700 0.000000 7.255976 11.733579 6.943059 10.884933 15.838608 4.180732 15.822215 2.780459 1.780913 8.844607 13.155891 4.266593 8.678806 8.383401 4.473649 13.419673 17.986375 13.155646 3.648509 17.928132 2.419495 7.541430 9.790173 11.970083 5.166036 6.588511 7.531035 11.103879 9.516294 10.774272 12.206345 6.371730 5.240180 14.300605 2.877570 15.531486 14.233738 2.547349 2.492024 15.565925 16.786498 16.723593 1.370321 1.511091 0.000000 13.137268 8.399021 11.741604 8.622073 6.071903 16.694438 2.523403 17.272920 19.688260 10.180921 6.111490 14.195066 9.444154 10.202445 14.668052 5.983040 0.998185 4.870696 14.548814 3.706219 18.992227 11.062470 8.957049 6.855591 13.084703 12.404054 10.642907 7.974744 9.068415 8.023037 6.779082 11.825257 13.434006 4.744612 15.429525 4.499868 3.977981 16.584443 15.535554 2.524412 3.291907 1.959085 16.943129 17.916088 18.003595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1175928 0.0179800 0.0174499</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= 414 414 414 415 415 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 47586 NPrTT= 237955 LenC2= 27065 LenP2D= 76432.</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= 524 RedAO= T EigKep= 1.33D-04 NBF= 524</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524</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= 412 413 413 413 414 MxSgAt= 46 MxSgA2= 46.</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">-5954.36616816169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5953.64604610257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.720122059112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5954.94030310841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.294257005839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5954.87815491124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062148197172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.04762776685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169472855609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.12506129505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077433528206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13055724480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005495949745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13290738003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002350135228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13299956277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092182747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13300505422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005491449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13301779387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012739651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13301367222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004121654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13300577582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007896397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13291013745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095638374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13307908644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168948987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13307393752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005148919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13307933024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005392727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13307940619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13307941458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13307941675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13307941706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13307941680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13307941694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</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">-5955.13307942</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">5.939952687823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.868862454515e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.492406352810e+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=      848658 IEndB=      848658 NGot=   402653184 MDV=   402096267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402096267 LenY=   401821167</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">3.67341403e-01 5.34777152e-01 6.87594453e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002291703 -0.042871764 -0.032107589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004842798 -0.041757803 0.033991875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002492852 0.042057228 0.033017019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004853826 0.041340108 -0.034734102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007981918 -0.022654741 -0.048048754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001045272 -0.021607340 0.049556974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007166035 0.025616948 0.052481365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002380849 0.021674005 -0.048783745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046014176 0.004593532 -0.026062710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000874087 0.007552586 0.000321485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003738563 -0.000717293 0.007276372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002317617 -0.001931333 -0.007167015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075547814 0.031439928 0.030619423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074215257 0.032299384 -0.033704961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074627271 -0.029738256 -0.033647858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073206147 -0.030536232 0.035694270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020207789 0.012282659 0.026505336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082530395 0.012960792 0.025210933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075583626 0.024376834 -0.030080897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.082412887 -0.014222934 -0.023903123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075458498 -0.027203549 0.033768855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004978854 0.007595623 0.005007603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005462599 0.007237196 -0.006431250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006661978 -0.007607511 0.007126510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003384848 -0.005973035 -0.006966035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024265688 0.025971103 0.018885274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.076016358 -0.041163352 -0.038367725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026171547 0.024812037 -0.019653737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075421909 -0.040831122 0.041351333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026478863 -0.027116214 0.017018064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074448493 0.039243787 -0.043117870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024031050 -0.026442542 -0.017218374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075564122 0.038679825 0.040644148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004420474 0.002578152 0.008445946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007590194 0.005875913 -0.008724068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016768066 0.014944323 0.029083159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.084124764 -0.019003134 -0.038699211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022077764 0.013816753 -0.032057705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077067610 -0.029824480 0.042482292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011772454 -0.016369437 -0.033373548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.089665491 0.018075563 0.032811548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007327159 -0.009998795 -0.021135044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022268173 -0.008483875 0.026077720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.080341310 0.027046967 -0.033350071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012074122 -0.011226716 0.030023096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000845482 -0.004789788 -0.010065210</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.089665491</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.035572735</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">-5955.23151961477</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23162529048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105675717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23161320813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012082350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23162634624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013138109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23162684331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23162702592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23162710225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23162711730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23162711846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23162711853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23162711856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-5955.23162712</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.936045879876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.846641973748e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.383458414223e+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=      848658 IEndB=      848658 NGot=   402653184 MDV=   402096267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402096267 LenY=   401821167</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="524">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524</array>
                     <array dataType="xsd:string" dictRef="x:label" size="524">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="524">-100.761855 -100.757391 -100.755356 -100.751377 -100.750976 -100.750674 -100.750629 -100.748874 -100.747165 -18.892266 -18.890117 -18.889054 -18.866121 -18.829164 -18.825471 -18.825430 -18.824343 -18.824007 -18.820731 -18.816820 -18.814944 -10.066838 -10.063856 -10.063475 -10.062706 -10.062134 -10.060166 -10.059240 -10.055884 -10.055677 -10.055220 -10.054945 -10.054069 -10.052778 -10.052302 -10.050672 -10.035425 -10.033518 -10.025208 -10.024810 -10.024787 -10.024277 -10.022823 -10.021092 -10.020277 -9.240255 -9.235947 -9.233906 -9.229838 -9.229432 -9.229135 -9.229082 -9.227331 -9.225639 -7.066319 -7.062358 -7.060427 -7.056383 -7.056039 -7.055732 -7.055692 -7.053946 -7.052208 -7.052154 -7.051804 -7.048457 -7.046440 -7.046184 -7.044524 -7.042103 -7.041554 -7.041264 -7.041226 -7.040457 -7.040133 -7.039838 -7.039758 -7.039449 -7.038028 -7.037815 -7.036328 -1.085280 -1.082842 -1.081688 -1.055808 -1.022113 -1.017996 -1.017407 -1.016587 -1.015902 -1.013703 -1.012531 -1.007885 -0.878847 -0.872931 -0.866462 -0.859293 -0.852484 -0.846344 -0.841841 -0.838900 -0.824281 -0.798465 -0.796061 -0.792527 -0.788091 -0.763944 -0.746997 -0.726934 -0.710293 -0.692673 -0.690862 -0.689262 -0.682803 -0.667759 -0.640186 -0.616265 -0.606078 -0.602992 -0.599498 -0.594728 -0.580466 -0.567204 -0.557863 -0.554522 -0.546270 -0.541820 -0.536001 -0.529527 -0.521324 -0.477467 -0.473060 -0.469074 -0.465500 -0.463171 -0.454839 -0.454141 -0.453729 -0.452116 -0.451576 -0.447824 -0.440377 -0.438984 -0.437108 -0.431866 -0.429499 -0.426214 -0.425008 -0.422930 -0.421196 -0.419249 -0.418305 -0.413607 -0.411289 -0.409211 -0.403645 -0.400547 -0.397841 -0.395407 -0.389041 -0.384706 -0.376271 -0.373993 -0.366198 -0.348991 -0.345836 -0.343169 -0.342093 -0.339102 -0.337947 -0.335412 -0.330547 -0.327103 -0.322366 -0.310352 -0.309516 -0.308967 -0.308588 -0.307322 -0.305836 -0.304985 -0.294973 -0.294876 -0.291992 -0.288901 -0.287128 -0.286328 -0.278044 -0.273002 -0.270464 -0.267983 -0.266646 -0.264204 -0.261703 -0.257278 -0.251683 -0.246947 -0.200954 -0.199795 -0.198402 -0.193433 -0.102296 -0.094575 -0.090118 -0.086582 -0.084940 -0.082239 -0.081838 -0.079541 -0.076956 -0.073087 -0.069535 -0.063084 -0.058172 -0.053648 -0.053350 -0.052264 -0.019633 0.001182 0.021234 0.027797 0.030056 0.033840 0.038744 0.041091 0.047835 0.098438 0.109413 0.114259 0.114749 0.118709 0.119874 0.120360 0.123490 0.130275 0.136588 0.139326 0.141270 0.173162 0.179319 0.182986 0.187665 0.192921 0.198867 0.202078 0.205974 0.210562 0.217268 0.217724 0.221493 0.228301 0.235762 0.236291 0.237243 0.239635 0.241919 0.250627 0.252046 0.263088 0.269519 0.273364 0.276927 0.281078 0.284716 0.287850 0.291555 0.292996 0.296506 0.301127 0.301591 0.303732 0.307797 0.310128 0.310994 0.312925 0.316579 0.319466 0.323346 0.325680 0.329111 0.332030 0.336628 0.338405 0.342413 0.345731 0.350715 0.355169 0.355740 0.367115 0.371448 0.372898 0.386228 0.394942 0.398506 0.400059 0.403712 0.404133 0.414259 0.418541 0.422869 0.423292 0.426841 0.428984 0.433229 0.435612 0.439603 0.442632 0.443869 0.449590 0.455610 0.458784 0.459737 0.464406 0.468264 0.470362 0.471869 0.476793 0.482033 0.483034 0.486761 0.488939 0.490619 0.498482 0.508931 0.509241 0.517126 0.522708 0.534609 0.539008 0.542066 0.544806 0.550112 0.556923 0.563213 0.576077 0.578452 0.589413 0.605180 0.608306 0.614443 0.622757 0.626630 0.634810 0.641737 0.643660 0.644620 0.652212 0.653772 0.657547 0.663397 0.667946 0.673051 0.678309 0.681795 0.684833 0.690298 0.692647 0.699266 0.704505 0.708614 0.709614 0.716317 0.722058 0.728732 0.734078 0.746744 0.753801 0.759467 0.761911 0.766756 0.772131 0.776955 0.783867 0.790033 0.795204 0.796735 0.800987 0.811531 0.815287 0.820066 0.822079 0.827925 0.839764 0.847700 0.851114 0.854065 0.866357 0.874913 0.885990 0.890417 0.901084 0.909088 0.915477 0.920633 0.927592 0.939002 0.942892 0.949099 0.950568 0.960029 0.964142 0.968205 0.973615 0.976524 0.984723 0.991002 0.994259 1.000708 1.014717 1.018806 1.022468 1.035765 1.038039 1.044292 1.062462 1.075848 1.096746 1.105827 1.125893 1.129810 1.138524 1.148967 1.152654 1.174499 1.197917 1.215545 1.235458 1.247270 1.258542 1.271892 1.275520 1.628443 1.638454 1.659175 1.669210 1.676791 1.678691 1.705890 1.721408 1.733503 1.763511 1.807732 1.843831 5.812962 5.816876 5.825034 5.837384 5.837732 5.838364 5.839068 5.840545 5.841374 5.846477 5.849413 5.858118 5.864202 5.865866 5.866841 5.867835 5.869154 5.869287 5.870729 5.870961 5.872335 5.873517 5.876519 5.886691 5.888479 5.888953 5.923140 8.678583 8.746822 8.793056 8.815389 8.823380 8.840026 8.843840 8.847370 8.877876 22.154237 22.179254 22.223180 22.257283 22.425954 22.436694 22.448352 22.457027 22.505111 22.507566 22.509246 22.512331 22.514058 22.520654 22.529758 22.534888 22.616174 22.623988 22.647205 22.674133 22.687179 22.689797 22.693274 22.694973 41.448013 41.473613 41.478726 41.481823 41.482792 41.486902 41.502585 41.513846 41.521428 41.529295 41.542523 41.554933 217.567416 217.644491 217.697991 217.723874 217.731478 217.752614 217.755274 217.759375 217.795682</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="524">137.016928 137.016854 137.016850 137.016878 137.016873 137.016873 137.016872 137.016874 137.016888 29.114318 29.114433 29.114368 29.115708 29.116119 29.116202 29.116141 29.116153 29.116192 29.116271 29.116471 29.116437 15.954394 15.954234 15.954383 15.954278 15.954329 15.954473 15.955134 15.954973 15.954532 15.954753 15.954552 15.954739 15.954747 15.954744 15.954865 15.954245 15.954258 15.953494 15.952736 15.953660 15.953180 15.953213 15.953462 15.953504 21.398974 21.398735 21.398766 21.398906 21.398938 21.398931 21.398940 21.398936 21.398884 20.479646 20.478736 20.478658 20.478755 20.478722 20.478729 20.478721 20.478715 20.478721 20.498039 20.499075 20.497669 20.499772 20.497955 20.499613 20.498060 20.498247 20.498228 20.498223 20.499780 20.499663 20.499654 20.499702 20.498246 20.499667 20.498143 20.499667 2.515222 2.517145 2.521274 2.559292 2.667354 2.661848 2.672176 2.664543 2.671997 2.619056 2.663951 2.678964 2.102275 2.004398 2.071198 2.198387 2.337273 2.472005 2.556345 2.601409 2.912367 2.625984 2.560694 2.461635 2.373128 2.316746 2.254950 2.257592 2.402149 2.227312 2.206934 2.176506 2.099402 1.986136 1.990097 1.977947 1.968028 1.965710 1.965037 1.995611 1.933799 1.707988 1.816767 1.482296 1.488314 1.729564 1.780229 1.992434 1.799336 2.185250 1.664749 1.483180 1.485240 1.440470 2.177759 2.125990 2.185547 2.221703 2.281364 2.141033 2.161398 2.082494 2.107605 2.121334 2.252989 2.319209 2.295039 2.082352 1.968220 2.118504 2.367985 1.835760 1.899538 2.079346 1.980754 1.678315 2.031781 2.110703 2.281000 2.102784 2.314188 2.204071 2.047230 2.097797 2.089840 2.115598 2.232624 2.213112 2.223400 2.228382 2.338119 2.430839 2.366489 2.405187 2.443150 2.421455 2.460219 2.443800 2.423842 2.486395 2.293746 2.253647 2.288610 2.414486 2.429663 2.429154 2.268843 2.248008 2.362007 2.448461 2.489850 2.464350 2.293448 2.219622 2.166906 2.165796 2.160615 2.176143 2.183676 2.182341 1.875219 1.959330 2.654812 2.114673 2.162161 2.197908 2.407442 2.397044 2.365808 2.524421 2.486471 2.762053 2.891453 2.885600 2.939820 2.916809 3.080803 1.909563 2.895678 2.552112 2.358830 2.515425 2.426425 2.823747 2.943349 2.527035 2.692815 1.852926 1.904001 2.124465 2.666590 2.473508 2.178953 2.995811 2.682961 2.777801 2.704231 1.387867 1.432088 1.525041 1.490349 1.744846 1.650161 1.666821 1.600662 1.983957 1.389492 1.619852 1.486195 1.652071 1.837951 2.183152 2.911562 2.802951 2.367395 2.394221 2.298368 2.375593 1.995942 2.009664 1.928874 2.153072 1.906996 1.778120 2.182040 1.897261 1.886607 2.234309 2.466627 2.324533 1.875236 2.321387 2.357963 2.462933 2.072097 2.403271 2.240088 2.129312 2.571044 1.872527 1.816094 1.830549 1.894383 2.263920 1.637204 1.665766 1.694746 1.592351 2.255295 1.647498 2.378199 2.245807 2.181063 2.155278 2.283897 2.043728 2.078876 2.419205 2.235053 2.913614 2.418890 2.918765 2.740453 2.300839 2.268909 2.268452 2.225009 2.295868 2.386064 2.181741 2.133823 2.416720 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562.072683</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.936045879876D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30860S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T12:34:12.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.144500 0.145012 0.145603 0.146019 0.134796 0.147503 0.086622 0.140881 0.150540 -0.239321 -0.239286 -0.239042 -0.108563 -0.109506 -0.119589 -0.111938 -0.336592 -0.125538 -0.104513 -0.077293 -0.096179 0.549621 0.545622 0.548128 0.539737 -0.693766 0.226633 -0.688312 0.219193 -0.689292 0.223434 -0.681988 0.222693 0.558746 0.547488 -0.686593 0.249523 -0.670119 0.241391 -0.590219 0.140706 0.405300 -0.238733 0.313927 -0.306410 0.379176</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="524">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.97375610e-01 3.49744145e-01 6.44337440e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2642 0.8890 1.6377</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2518</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-345.8503 -312.2194 -307.2801</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8366 28.5385 3.1588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.0671 9.5639 14.5032 3.8366 28.5385 3.1588</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">307.9995 -45.9024 79.2490 96.2679 111.2414 151.2369 149.8154 -20.1297 22.2624 47.8793</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-69789.0046 -4032.2783 -5744.0020 -229.8614 2127.6451 -364.8124 -1.7833 -1057.7659 31.4191 -10795.9006 -10472.8920 -1621.8272 292.9348 -430.3926 -13.1508</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-5955.2316271</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.734E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.659E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.8932756,7.1105296,10.782746,2.8524339,21.2176678,2.3484567</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H1Cl9O12)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4973756 0.3497441 0.6443374</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.36971483"
                        y3="-3.42208703"
                        z3="-1.16162579">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011053 0.000007201 0.000002803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011678 0.000004570 -0.000001564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007637 -0.000004955 -0.000008856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009359 -0.000003269 0.000009562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009270 0.000000984 0.000001557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012622 -0.000001063 0.000006208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003639 0.000001545 -0.000003073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007077 -0.000003143 -0.000013770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004527 0.000005044 -0.000026844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017531 -0.000016067 -0.000009736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000028211 0.000007780 -0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000023169 -0.000021503 0.000002487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008498 -0.000002553 -0.000034500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012587 -0.000038177 0.000007197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002103 0.000026661 0.000042852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000032134 -0.000014790 -0.000112021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015039 0.000006374 0.000059933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000026032 0.000039435 -0.000067296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016791 -0.000050334 0.000040618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015345 -0.000076872 0.000020576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000032478 0.000092728 0.000028757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010476 0.000029469 0.000014370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000029693 0.000006776 -0.000036574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000054274 -0.000069033 -0.000065075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004891 -0.000036776 -0.000004807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000031168 0.000008854 0.000011864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000049615 -0.000043911 0.000102985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000035068 -0.000030988 -0.000092917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000037654 0.000017635 -0.000011445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000049698 -0.000013804 0.000008862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000040932 0.000164155 0.000261379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000046124 0.000020802 -0.000030965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010442 0.000000439 -0.000057662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011487 0.000053092 0.000005633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000062990 0.000014456 -0.000030228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000047103 -0.000077576 0.000015480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000033086 -0.000170418 0.000066555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000068735 0.000083179 -0.000006075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000045084 0.000127786 0.000021123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002860 0.000052796 -0.000015232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000015884 0.000220044 -0.000057987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000018427 -0.000071222 0.000029174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002106 -0.000062789 -0.000000280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000045341 -0.000270200 -0.000040273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000009687 0.000091531 0.000006683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000008003 -0.000003892 -0.000039224</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.37821029"
                        y3="-3.28428328"
                        z3="1.3122813"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.57656716"
                        y3="2.04994524"
                        z3="2.30498039"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="2.38596898"
                        y3="2.01128738"
                        z3="-2.42620309"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="7.40467621"
                        y3="0.17838826"
                        z3="-2.77037471"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-7.49964131"
                        y3="0.02519933"
                        z3="2.75203853"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="6.68944465"
                        y3="1.58784622"
                        z3="3.52124369"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="-6.86667727"
                        y3="1.14053059"
                        z3="-3.58900403"/>
                  <atom elementType="Cl"
                        id="a9"
                        x3="-9.85476223"
                        y3="0.76274644"
                        z3="-2.24679094"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.02197355"
                        y3="-1.96611418"
                        z3="0.04743288"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.79905531"
                        y3="0.59434805"
                        z3="-1.31276551"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-4.93273155"
                        y3="0.50339364"
                        z3="1.25207927"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.14755815"
                        y3="0.39419376"
                        z3="1.51472402"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.01599419"
                        y3="0.32314826"
                        z3="-1.5277342"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-4.80654955"
                        y3="-1.84298656"
                        z3="-0.25458892"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.75878078"
                        y3="-1.68657776"
                        z3="0.29183905"/>
                  <atom elementType="O"
                        id="a17"
                        x3="9.32638962"
                        y3="1.23591937"
                        z3="1.95384245"/>
                  <atom elementType="O"
                        id="a18"
                        x3="4.51318939"
                        y3="1.14788608"
                        z3="1.39862649"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.7243913"
                        y3="0.95400851"
                        z3="-1.49148927"/>
                  <atom elementType="O"
                        id="a20"
                        x3="9.56151565"
                        y3="0.66690325"
                        z3="-0.68759939"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-9.69325761"
                        y3="0.2916859"
                        z3="0.69194089"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.23546877"
                        y3="-1.30529296"
                        z3="0.20853091"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.16988398"
                        y3="-1.27704459"
                        z3="-0.15584331"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.59074546"
                        y3="0.06113601"
                        z3="-0.87899619"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.70566607"
                        y3="-0.01377944"
                        z3="0.85261985"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.39258414"
                        y3="-1.90986838"
                        z3="-0.213256"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.2390423"
                        y3="-0.05862381"
                        z3="1.06120451"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.34727328"
                        y3="-1.82215743"
                        z3="0.2885864"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.1275986"
                        y3="-0.0743152"
                        z3="-1.06832383"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.41664056"
                        y3="0.56019611"
                        z3="-1.38669125"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.64098217"
                        y3="-1.20276165"
                        z3="-0.05274347"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.55237823"
                        y3="0.55025353"
                        z3="1.33786311"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.70687439"
                        y3="-1.31368433"
                        z3="0.08420773"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.92158187"
                        y3="0.6408788"
                        z3="-0.48745898"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.06348381"
                        y3="0.44894269"
                        z3="0.43569976"/>
                  <atom elementType="C"
                        id="a36"
                        x3="7.17253065"
                        y3="0.55916753"
                        z3="-1.0412941"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.69461024"
                        y3="1.00389723"
                        z3="0.96066119"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-7.3033521"
                        y3="0.3309983"
                        z3="1.00577443"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-5.88003109"
                        y3="0.7535831"
                        z3="-1.02163976"/>
                  <atom elementType="C"
                        id="a40"
                        x3="6.89816847"
                        y3="1.19070249"
                        z3="1.76592438"/>
                  <atom elementType="C"
                        id="a41"
                        x3="8.39591677"
                        y3="0.75684983"
                        z3="-0.22282422"/>
                  <atom elementType="C"
                        id="a42"
                        x3="8.16912006"
                        y3="1.07631722"
                        z3="1.24582788"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-7.11578701"
                        y3="0.8316774"
                        z3="-1.84817623"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-8.54520953"
                        y3="0.42394951"
                        z3="0.19008857"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-8.35656094"
                        y3="0.67558473"
                        z3="-1.28791247"/>
                  <atom elementType="H"
                        id="a46"
                        x3="9.13368872"
                        y3="1.44341283"
                        z3="2.91101899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">799.3266000000008</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24HCl9O12/c25-1-2(26)13(37)19(4(28)10(1)34)43-21-6(30)17(41)23(8(32)15(21)39)45-24-9(33)16(40)22(7(31)18(24)42)44-20-5(29)12(36)11(35)3(27)14(20)38/h35H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:45,43,40,38,36,32,30,26,28,44,42,41,39,37,33,31,27,29,35,34,25,24,22,23,9,8,7,6,5,3,4,1,2,21,17,20,19,18,15,16,13,14,12,11,10/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,34.1,36.1,37.1,38.1,39.1,40.1,41.1,42.1/rA:46ClClClClClClClClClOOOO1O1O1O1OO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;;;;;;;;;;;;s10;s10;s11;s12;s1s22;s13s22;s2s23;s14s23;s4s24s29;s16s24s28;s3s25s27;s15s25s26;s11;s12;s5s34;s18s34;s6s35;s19s35;s7s37;s20s36;s17s40s41;s8s39;s21s38;s9s43s44;s17;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24HCl9O12)]</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="-2.36972"
                        y3="-3.42209"
                        z3="-1.16163"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.37821"
                        y3="-3.28428"
                        z3="1.31228"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.57657"
                        y3="2.04995"
                        z3="2.30498"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="2.38597"
                        y3="2.01129"
                        z3="-2.4262"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="7.40468"
                        y3="0.17839"
                        z3="-2.77038"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-7.49964"
                        y3="0.0252"
                        z3="2.75204"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="6.68945"
                        y3="1.58785"
                        z3="3.52124"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="-6.86668"
                        y3="1.14053"
                        z3="-3.5890"/>
                  <atom elementType="Cl"
                        id="a9"
                        x3="-9.85476"
                        y3="0.76275"
                        z3="-2.24679"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.02197"
                        y3="-1.96611"
                        z3="0.04743"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.79906"
                        y3="0.59435"
                        z3="-1.31277"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-4.93273"
                        y3="0.50339"
                        z3="1.25208"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.14756"
                        y3="0.39419"
                        z3="1.51472"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.01599"
                        y3="0.32315"
                        z3="-1.52773"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-4.80655"
                        y3="-1.84299"
                        z3="-0.25459"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.75878"
                        y3="-1.68658"
                        z3="0.29184"/>
                  <atom elementType="O"
                        id="a17"
                        x3="9.32639"
                        y3="1.23592"
                        z3="1.95384"/>
                  <atom elementType="O"
                        id="a18"
                        x3="4.51319"
                        y3="1.14789"
                        z3="1.39863"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.72439"
                        y3="0.95401"
                        z3="-1.49149"/>
                  <atom elementType="O"
                        id="a20"
                        x3="9.56152"
                        y3="0.6669"
                        z3="-0.6876"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-9.69326"
                        y3="0.29169"
                        z3="0.69194"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.23547"
                        y3="-1.30529"
                        z3="0.20853"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.16988"
                        y3="-1.27705"
                        z3="-0.15584"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.59075"
                        y3="0.06114"
                        z3="-0.8790"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.70567"
                        y3="-0.01378"
                        z3="0.85262"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.39258"
                        y3="-1.90987"
                        z3="-0.21326"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.23904"
                        y3="-0.05862"
                        z3="1.0612"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.34727"
                        y3="-1.82216"
                        z3="0.28859"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.1276"
                        y3="-0.07432"
                        z3="-1.06832"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.41664"
                        y3="0.5602"
                        z3="-1.38669"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.64098"
                        y3="-1.20276"
                        z3="-0.05274"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.55238"
                        y3="0.55025"
                        z3="1.33786"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.70687"
                        y3="-1.31368"
                        z3="0.08421"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.92158"
                        y3="0.64088"
                        z3="-0.48746"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.06348"
                        y3="0.44894"
                        z3="0.4357"/>
                  <atom elementType="C"
                        id="a36"
                        x3="7.17253"
                        y3="0.55917"
                        z3="-1.04129"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.69461"
                        y3="1.0039"
                        z3="0.96066"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-7.30335"
                        y3="0.3310"
                        z3="1.00577"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-5.88003"
                        y3="0.75358"
                        z3="-1.02164"/>
                  <atom elementType="C"
                        id="a40"
                        x3="6.89817"
                        y3="1.1907"
                        z3="1.76592"/>
                  <atom elementType="C"
                        id="a41"
                        x3="8.39592"
                        y3="0.75685"
                        z3="-0.22282"/>
                  <atom elementType="C"
                        id="a42"
                        x3="8.16912"
                        y3="1.07632"
                        z3="1.24583"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-7.11579"
                        y3="0.83168"
                        z3="-1.84818"/>
                  <atom elementType="C"
                        id="a44"
                        x3="-8.54521"
                        y3="0.42395"
                        z3="0.19009"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-8.35656"
                        y3="0.67559"
                        z3="-1.28791"/>
                  <atom elementType="H"
                        id="a46"
                        x3="9.13369"
                        y3="1.44341"
                        z3="2.91102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C24HCl9O12"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">799.3266000000008</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/C24HCl9O12/c25-1-2(26)13(37)19(4(28)10(1)34)43-21-6(30)17(41)23(8(32)15(21)39)45-24-9(33)16(40)22(7(31)18(24)42)44-20-5(29)12(36)11(35)3(27)14(20)38/h35H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:45,43,40,38,36,32,30,26,28,44,42,41,39,37,33,31,27,29,35,34,25,24,22,23,9,8,7,6,5,3,4,1,2,21,17,20,19,18,15,16,13,14,12,11,10/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,34.1,36.1,37.1,38.1,39.1,40.1,41.1,42.1/rA:46ClClClClClClClClClOOOO1O1O1O1OO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;;;;;;;;;;;;s10;s10;s11;s12;s1s22;s13s22;s2s23;s14s23;s4s24s29;s16s24s28;s3s25s27;s15s25s26;s11;s12;s5s34;s18s34;s6s35;s19s35;s7s37;s20s36;s17s40s41;s8s39;s21s38;s9s43s44;s17;/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-26213.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=000284806-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">000284806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 35 35 35 35 35 35 35 35 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000262 0.000061 0.087524 0.025491</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">-6.404802e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">7191.6837894338</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">197</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">197</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.369715"
                                 y3="-3.422087"
                                 z3="-1.161626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.37821"
                                 y3="-3.284283"
                                 z3="1.312281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
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                        <bondArray>
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                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
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                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                        </bondArray>
                        <formula concise="C24HCl9O12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">799.3266000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24HCl9O12/c25-1-2(26)13(37)19(4(28)10(1)34)43-21-6(30)17(41)23(8(32)15(21)39)45-24-9(33)16(40)22(7(31)18(24)42)44-20-5(29)12(36)11(35)3(27)14(20)38/h35H">
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                        </formula>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.483547 14.311387 0.000000 8.417963 12.605265 7.506042 12.593156 17.445338 3.021088 16.675669 5.199672 2.980625 9.952225 14.633441 4.798039 9.581642 9.959795 5.415964 14.592294 19.084836 14.249759 5.467694 19.307777 0.000000 2.764898 4.265365 4.177471 5.572821 9.258904 6.890536 9.063586 7.218991 9.197696 1.391117 6.506801 4.246186 2.403736 2.689349 3.640908 6.006942 11.002579 6.362506 4.490778 11.012152 8.620802 0.000000 4.259292 2.764859 5.582151 4.176904 6.915685 9.236465 7.224550 9.067391 11.405070 1.391640 4.243992 6.511077 2.705455 2.402949 6.003982 3.639824 8.791720 4.412975 6.442362 8.630248 11.008520 2.432959 0.000000 6.909400 4.178967 7.220028 2.765578 4.258771 11.669720 5.594184 10.856653 13.533099 4.244968 1.390138 8.796973 4.451487 3.642575 8.633084 2.406173 6.504053 2.686911 8.385336 6.004473 13.378555 5.132464 2.859064 0.000000 4.178339 6.922502 2.764629 7.208300 11.687717 4.243060 10.851041 5.572472 6.929698 4.246119 8.797101 1.390225 3.642109 4.430616 2.404966 8.646363 13.138071 8.318483 2.732995 13.373620 5.997532 2.860897 5.136519 7.499448 0.000000 1.785143 5.193915 4.696326 6.565604 10.338567 6.214458 10.424190 6.381075 8.183045 2.385564 7.694134 3.797814 3.651679 3.537720 2.415246 7.172656 12.325853 7.722546 3.908068 12.237862 7.678936 1.371980 3.618693 6.334690 2.540754 0.000000 4.187157 4.853084 2.789626 5.439416 9.457856 6.485449 8.463070 7.398155 9.265426 2.479417 6.520792 3.741075 1.265725 2.902322 4.200283 6.262271 10.681807 5.887077 4.437266 10.965252 8.469524 1.510381 2.961196 5.206300 2.475834 2.526265 0.000000 5.187761 1.785139 6.580518 4.697539 6.239932 10.317124 6.397863 10.426414 12.727903 2.385835 3.796717 7.702920 3.555251 3.651878 7.174445 2.415318 7.799550 3.839862 7.802833 7.693742 12.231329 3.620718 1.371462 2.540918 6.342431 4.767157 4.070460 0.000000 4.842261 4.187506 5.441737 2.788739 6.508651 9.435801 7.400071 8.469836 11.077080 2.478979 3.739846 6.515031 2.918504 1.266768 6.245357 4.199395 8.835744 4.363695 5.956703 8.474982 10.969204 2.954616 1.510288 2.474122 5.201360 4.061045 3.183729 2.526611 0.000000 6.230444 4.697440 6.385915 1.785271 5.190458 10.758622 6.587924 9.558607 12.303176 3.792861 2.383805 7.808945 3.875678 2.416442 7.696196 3.653912 7.704570 3.535376 7.152651 7.179788 12.289933 4.400306 2.538670 1.373075 6.544204 5.532342 4.442876 2.913241 1.471595 0.000000 6.502577 2.791167 7.402491 4.187897 4.843397 11.553708 5.463882 11.331684 13.813478 3.742992 2.481611 8.838671 4.400029 4.200540 8.474162 1.265816 6.503646 2.897027 8.757917 6.241107 13.438374 4.884522 2.474363 1.510846 7.497106 6.076980 5.134644 1.474394 2.936306 2.527142 0.000000 4.696840 6.246201 1.784649 6.378878 10.777701 5.172136 9.552750 6.575380 8.137549 3.794768 7.814816 2.382360 2.416360 3.854836 3.653053 7.716905 11.914474 7.091057 3.589692 12.282611 7.174694 2.540215 4.407427 6.549173 1.372468 2.912680 1.473813 5.543996 4.440952 5.666961 6.585177 0.000000 2.790244 6.513039 4.186099 7.381079 11.568987 4.826491 11.327645 5.431391 6.895045 3.742393 8.828530 2.483631 4.199042 4.374623 1.266583 8.476407 13.411263 8.680810 2.942889 13.437581 6.227628 2.474544 4.882800 7.488200 1.510037 1.473526 2.935966 6.078899 5.122157 6.570571 7.349969 2.525624 0.000000 9.257851 5.585825 9.055480 4.258792 2.761371 13.820370 4.189995 13.168478 15.874606 6.512172 1.394046 10.993681 6.395627 6.004923 11.014383 2.715965 4.231636 2.407892 10.697797 3.645525 15.663210 7.449521 5.134884 2.433558 9.742089 8.700969 7.359497 4.409589 4.881719 3.619356 2.964646 8.668795 9.841457 0.000000 5.583928 9.271870 4.268021 9.056747 13.847146 2.758176 13.170227 4.161929 4.654892 6.517906 11.003319 1.395722 6.013773 6.389910 2.703576 11.031889 15.484583 10.643390 2.400483 15.666842 3.642204 5.141856 7.459931 9.751049 2.438696 4.411422 4.891229 8.713230 7.365294 8.674446 9.856133 3.626572 2.963783 12.022099 0.000000 10.340180 6.580041 10.414647 5.190164 1.785667 15.164008 4.701947 14.280342 17.071127 7.702161 2.389210 12.320717 7.755266 7.176932 12.242861 3.556235 3.750725 3.656761 11.911983 2.417428 16.956724 8.702456 6.339359 3.619885 11.056688 9.913285 8.692337 5.542779 6.078095 4.768416 4.068595 10.011709 11.096656 1.370505 13.318624 0.000000 9.440698 5.432369 8.444749 4.840742 4.186457 13.351223 2.808430 13.360541 15.878566 6.506480 2.477543 10.643112 5.899970 6.237164 10.947874 2.926048 3.772276 1.268188 10.703790 4.217024 15.406685 7.343300 5.188682 2.949472 9.455820 8.675875 7.015311 4.432035 5.112427 4.056108 3.180207 8.268064 9.722513 1.510083 11.782883 2.527817 0.000000 6.566890 10.339093 5.194729 10.415603 15.185805 1.783671 14.272548 4.685938 4.156354 7.695038 12.325309 2.389608 7.174149 7.745421 3.542421 12.250525 16.681308 11.851256 3.643557 16.952997 2.410744 6.335002 8.702349 11.059228 3.617412 5.533819 6.077066 9.913879 8.691783 10.012726 11.101861 4.767611 4.060655 13.312575 1.369733 14.621687 13.015446 0.000000 5.456935 9.484202 4.864137 8.478288 13.411650 4.170651 13.391248 2.777509 4.159275 6.546488 10.684240 2.475837 6.278818 5.933339 2.912543 10.993813 15.502302 10.678585 1.263500 15.445403 4.205997 5.227260 7.387446 9.497127 2.971457 4.462033 5.151379 8.720072 7.056520 8.306951 9.768098 4.084345 3.196733 11.814234 1.500100 13.054025 11.745829 2.512932 0.000000 10.758347 6.376622 9.528876 6.213472 4.675397 14.478526 1.811750 14.769859 17.232112 7.797888 3.773625 11.861982 7.095053 7.678877 12.259126 3.876679 2.435902 2.413476 12.072723 3.658902 16.650438 8.649365 6.526577 4.382986 10.711031 9.992435 8.262665 5.654246 6.552305 5.515488 4.432322 9.481890 11.025744 2.516696 13.050829 2.890430 1.460102 14.247810 13.086021 0.000000 11.586358 7.409460 11.333900 6.522880 2.794135 16.188079 4.197695 15.634102 18.362564 8.851467 3.761887 13.412400 8.725913 8.491996 13.456051 4.411800 2.415194 4.225824 13.182976 1.258065 18.118262 9.859112 7.507115 4.899414 12.173691 11.113201 9.754289 6.595370 7.364384 6.094670 5.145718 11.060904 12.282464 2.491147 14.477663 1.485141 2.959515 15.753027 14.298280 2.527172 0.000000 11.708908 7.249406 10.841566 6.913958 4.185754 15.776045 2.761995 15.794142 18.361836 8.819669 4.258642 13.114374 8.348936 8.644847 13.384379 4.491558 1.366027 3.659823 13.181445 2.417546 17.888180 9.756759 7.516136 5.148494 11.931197 11.072300 9.478169 6.573535 7.500818 6.347248 5.233022 10.734791 12.169663 2.871466 14.269440 2.547854 2.491940 15.492273 14.234613 1.378007 1.520011 0.000000 6.410231 10.819685 6.271953 9.592130 14.564377 4.686121 14.831955 1.785477 2.768687 7.857681 11.929227 3.805927 7.749626 7.157065 3.876328 12.325852 16.880875 12.077864 2.420943 16.718449 3.658844 6.585957 8.715678 10.777888 4.431481 5.700674 6.617648 10.057738 8.329610 9.547453 11.093719 5.572678 4.467367 13.109575 2.543603 14.313677 13.115849 2.903600 1.488742 14.476932 15.596805 15.596830 0.000000 7.399721 11.590143 6.537685 11.351445 16.224164 2.795676 15.637965 4.196726 2.787130 8.853152 13.429707 3.766183 8.501535 8.732428 4.394806 13.470741 17.976768 13.134170 4.208007 18.129614 1.259906 7.511520 9.868946 12.188354 4.904257 6.592738 7.373724 11.122090 9.767042 11.075512 12.296684 6.103063 5.141992 14.484274 2.493975 15.766482 14.272442 1.488688 2.946205 15.542493 16.949428 16.760340 2.522700 0.000000 7.255976 11.733579 6.943059 10.884933 15.838608 4.180732 15.822215 2.780459 1.780913 8.844606 13.155890 4.266592 8.678806 8.383400 4.473649 13.419673 17.986375 13.155646 3.648510 17.928132 2.419495 7.541430 9.790174 11.970083 5.166036 6.588511 7.531035 11.103879 9.516294 10.774273 12.206345 6.371730 5.240181 14.300605 2.877570 15.531486 14.233737 2.547349 2.492024 15.565925 16.786499 16.723593 1.370321 1.511091 0.000000 13.137269 8.399022 11.741604 8.622073 6.071903 16.694438 2.523403 17.272920 19.688260 10.180922 6.111491 14.195067 9.444154 10.202445 14.668052 5.983040 0.998186 4.870697 14.548813 3.706218 18.992228 11.062471 8.957049 6.855591 13.084703 12.404054 10.642907 7.974744 9.068415 8.023037 6.779082 11.825257 13.434005 4.744612 15.429525 4.499868 3.977981 16.584443 15.535555 2.524413 3.291906 1.959085 16.943129 17.916089 18.003595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24HCl9O12</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="-2.201901"
                                 y3="-0.981769"
                                 z3="3.470838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.66595"
                                 y3="1.249764"
                                 z3="3.391518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.157158"
                                 y3="2.466512"
                                 z3="-2.016478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="2.560015"
                                 y3="-2.507871"
                                 z3="-1.889424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="7.528797"
                                 y3="-3.095684"
                                 z3="0.016116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-7.079469"
                                 y3="3.169409"
                                 z3="-0.063812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="7.150904"
                                 y3="3.217607"
                                 z3="-1.426852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="-6.750738"
                                 y3="-3.200323"
                                 z3="-1.146348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a9"
                                 x3="-9.67252"
                                 y3="-1.707972"
                                 z3="-0.816214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.223927"
                                 y3="0.101295"
                                 z3="2.043988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.005916"
                                 y3="-1.510831"
                                 z3="-0.442386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-4.584813"
                                 y3="1.540233"
                                 z3="-0.499762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.205507"
                                 y3="1.562545"
                                 z3="-0.323327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.214759"
                                 y3="-1.483943"
                                 z3="-0.23861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-4.567582"
                                 y3="0.039564"
                                 z3="1.853783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.014379"
                                 y3="0.103886"
                                 z3="1.831734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="9.700441"
                                 y3="1.521242"
                                 z3="-1.03152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="4.86464"
                                 y3="1.209016"
                                 z3="-1.010052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.508464"
                                 y3="-1.212313"
                                 z3="-0.937125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="9.794349"
                                 y3="-1.126124"
                                 z3="-0.449362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-9.369997"
                                 y3="1.220993"
                                 z3="-0.353863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.97052"
                                 y3="0.320238"
                                 z3="1.365336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.413613"
                                 y3="-0.164681"
                                 z3="1.372745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.813588"
                                 y3="-1.01452"
                                 z3="0.071923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.386789"
                                 y3="1.081912"
                                 z3="0.03634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.155772"
                                 y3="-0.040175"
                                 z3="1.95492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.913668"
                                 y3="1.166468"
                                 z3="0.115571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.604095"
                                 y3="0.222432"
                                 z3="1.932927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.342376"
                                 y3="-1.079217"
                                 z3="0.172946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.622556"
                                 y3="-1.464779"
                                 z3="-0.44193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.887568"
                                 y3="-0.18623"
                                 z3="1.333318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.202735"
                                 y3="1.506072"
                                 z3="-0.512998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.444924"
                                 y3="0.320313"
                                 z3="1.338953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.169089"
                                 y3="-0.743195"
                                 z3="-0.475985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.755862"
                                 y3="0.781962"
                                 z3="-0.458394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="7.389316"
                                 y3="-1.35883"
                                 z3="-0.374381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="6.020389"
                                 y3="0.712875"
                                 z3="-0.8476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-6.967012"
                                 y3="1.414145"
                                 z3="-0.360266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-5.641703"
                                 y3="-0.684095"
                                 z3="-0.75495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="7.265444"
                                 y3="1.455797"
                                 z3="-1.020228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="8.65499"
                                 y3="-0.603762"
                                 z3="-0.557651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="8.506885"
                                 y3="0.872998"
                                 z3="-0.885795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-6.91626"
                                 y3="-1.447821"
                                 z3="-0.847572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-8.246908"
                                 y3="0.661497"
                                 z3="-0.467872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-8.129345"
                                 y3="-0.825221"
                                 z3="-0.711278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.559078"
                                 y3="2.485963"
                                 z3="-1.245309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a9 a45" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                        </bondArray>
                        <formula concise="C24HCl9O12"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">799.3266000000008</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24HCl9O12/c25-1-2(26)13(37)19(4(28)10(1)34)43-21-6(30)17(41)23(8(32)15(21)39)45-24-9(33)16(40)22(7(31)18(24)42)44-20-5(29)12(36)11(35)3(27)14(20)38/h35H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:45,43,40,38,36,32,30,26,28,44,42,41,39,37,33,31,27,29,35,34,25,24,22,23,9,8,7,6,5,3,4,1,2,21,17,20,19,18,15,16,13,14,12,11,10/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,34.1,36.1,37.1,38.1,39.1,40.1,41.1,42.1/rA:46ClClClClClClClClClOOOO1O1O1O1OO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;;;;;;;;;;;;s10;s10;s11;s12;s1s22;s13s22;s2s23;s14s23;s4s24s29;s16s24s28;s3s25s27;s15s25s26;s11;s12;s5s34;s18s34;s6s35;s19s35;s7s37;s20s36;s17s40s41;s8s39;s21s38;s9s43s44;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1175928 0.0179800 0.0174499</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= 47586 NPrTT= 237955 LenC2= 27065 LenP2D= 76431.</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= 524 RedAO= T EigKep= 1.33D-04 NBF= 524</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 524 1.00D-06 EigRej= -1.00D+00 NBFU= 524</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= 412 412 412 412 413 MxSgAt= 46 MxSgA2= 46.</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">-5954.47323178492</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5952.33257649816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.140655286759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5953.76017539695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.427598898794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5952.73142861973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.028746777221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.13670906352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.405280443789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.03713496282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099574100703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5953.27450476121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.762630201605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5953.27490927030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404509085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5947.81296288348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.461946386817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5939.77212042737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.040842456112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5928.91544589005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.856674537323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5953.20804776393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-24.292601873880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5947.58744045181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.620607312116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5951.03634038093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.448899929124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5954.76169708400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.725356703069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5953.51634420512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.245352878883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5952.58113822545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.935205979673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5952.86971710124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288578875792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.05535535757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.185638256327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.12714368632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071788328749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.21790465270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090760966388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.22662938680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008724734094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23015528845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003525901649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23097481951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000819531060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23116965241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194832897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23121285946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043207050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23126620367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053344218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23136780912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101605448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23146229039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094481269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23151214475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049854356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23151669455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004549802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23152213347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005438917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23152335740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001223938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23152361834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23152366562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23152367784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23152368080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23152368129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23152368119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-5955.23152368126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</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">-5955.23152368</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">40</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.936046210705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.846642052901e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.383459005188e+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=      849490 IEndB=      849490 NGot=   402653184 MDV=   402095435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402095435 LenY=   401820335</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 402652196 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= 450000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 6.44D-14 1.00D-09 XBig12= 6.64D+03 2.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 6.44D-14 1.00D-09 XBig12= 7.07D+03 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 6.44D-14 1.00D-09 XBig12= 2.35D+01 5.95D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 6.44D-14 1.00D-09 XBig12= 3.82D-02 1.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 4 Test12= 6.44D-14 1.00D-09 XBig12= 4.71D-05 5.00D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 5 Test12= 6.44D-14 1.00D-09 XBig12= 2.18D-08 8.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.44D-14 1.00D-09 XBig12= 7.61D-12 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 6.44D-14 1.00D-09 XBig12= 1.11D-14 5.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.74D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 796 with 141 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 563.56 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">1024.456 -9.014 384.689 -7.047 -2.545 281.541</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2404.541 -92.309 864.087 -22.302 -2.674 598.045</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">PT25017.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T14:18:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="197">-100.76185 -100.75739 -100.75535 -100.75137 -100.75098 -100.75067 -100.75063 -100.74887 -100.74716 -18.89226 -18.89011 -18.88905 -18.86612 -18.82916 -18.82548 -18.82543 -18.82434 -18.82401 -18.82073 -18.81682 -18.81494 -10.06684 -10.06386 -10.06347 -10.06270 -10.06213 -10.06016 -10.05924 -10.05588 -10.05568 -10.05522 -10.05494 -10.05407 -10.05278 -10.05230 -10.05067 -10.03542 -10.03352 -10.02521 -10.02481 -10.02478 -10.02427 -10.02282 -10.02109 -10.02027 -9.24025 -9.23594 -9.23390 -9.22983 -9.22943 -9.22913 -9.22908 -9.22733 -9.22563 -7.06631 -7.06235 -7.06043 -7.05638 -7.05604 -7.05573 -7.05569 -7.05395 -7.05220 -7.05215 -7.05180 -7.04846 -7.04644 -7.04618 -7.04452 -7.04210 -7.04156 -7.04126 -7.04123 -7.04045 -7.04013 -7.03984 -7.03976 -7.03945 -7.03803 -7.03781 -7.03632 -1.08528 -1.08284 -1.08169 -1.05581 -1.02211 -1.01800 -1.01741 -1.01659 -1.01590 -1.01370 -1.01253 -1.00788 -0.87884 -0.87293 -0.86646 -0.85929 -0.85248 -0.84634 -0.84184 -0.83890 -0.82428 -0.79846 -0.79606 -0.79252 -0.78809 -0.76394 -0.74700 -0.72693 -0.71029 -0.69267 -0.69086 -0.68926 -0.68280 -0.66776 -0.64019 -0.61626 -0.60608 -0.60299 -0.59950 -0.59473 -0.58046 -0.56720 -0.55786 -0.55452 -0.54627 -0.54182 -0.53600 -0.52953 -0.52132 -0.47746 -0.47306 -0.46907 -0.46550 -0.46317 -0.45484 -0.45414 -0.45373 -0.45212 -0.45158 -0.44782 -0.44038 -0.43898 -0.43711 -0.43187 -0.42950 -0.42621 -0.42501 -0.42293 -0.42120 -0.41925 -0.41830 -0.41361 -0.41129 -0.40921 -0.40364 -0.40055 -0.39784 -0.39541 -0.38904 -0.38471 -0.37627 -0.37399 -0.36620 -0.34899 -0.34584 -0.34317 -0.34209 -0.33910 -0.33795 -0.33541 -0.33055 -0.32709 -0.32236 -0.31035 -0.30952 -0.30896 -0.30858 -0.30732 -0.30582 -0.30498 -0.29497 -0.29488 -0.29199 -0.28890 -0.28713 -0.28633 -0.27804 -0.27300 -0.27046 -0.26798 -0.26665 -0.26420 -0.26170 -0.25728 -0.25168 -0.24695</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="327">-0.20095 -0.19980 -0.19840 -0.19343 -0.10230 -0.09457 -0.09012 -0.08658 -0.08494 -0.08224 -0.08184 -0.07954 -0.07695 -0.07309 -0.06953 -0.06308 -0.05817 -0.05365 -0.05335 -0.05226 -0.01963 0.00118 0.02124 0.02780 0.03006 0.03384 0.03875 0.04109 0.04784 0.09844 0.10941 0.11426 0.11475 0.11871 0.11987 0.12036 0.12349 0.13028 0.13660 0.13933 0.14127 0.17316 0.17933 0.18299 0.18767 0.19292 0.19887 0.20207 0.20598 0.21056 0.21727 0.21772 0.22148 0.22832 0.23577 0.23630 0.23724 0.23964 0.24192 0.25063 0.25205 0.26309 0.26952 0.27337 0.27693 0.28109 0.28472 0.28785 0.29156 0.29302 0.29652 0.30114 0.30160 0.30373 0.30780 0.31013 0.31100 0.31293 0.31658 0.31947 0.32335 0.32569 0.32912 0.33204 0.33663 0.33841 0.34241 0.34574 0.35071 0.35517 0.35575 0.36711 0.37145 0.37289 0.38622 0.39494 0.39851 0.40007 0.40370 0.40413 0.41426 0.41855 0.42287 0.42329 0.42684 0.42899 0.43323 0.43562 0.43960 0.44263 0.44387 0.44961 0.45563 0.45877 0.45974 0.46441 0.46827 0.47037 0.47188 0.47679 0.48204 0.48303 0.48677 0.48894 0.49062 0.49848 0.50894 0.50924 0.51713 0.52272 0.53461 0.53901 0.54206 0.54481 0.55012 0.55695 0.56323 0.57609 0.57846 0.58942 0.60518 0.60832 0.61447 0.62276 0.62664 0.63482 0.64174 0.64366 0.64462 0.65221 0.65377 0.65754 0.66340 0.66795 0.67306 0.67831 0.68179 0.68484 0.69029 0.69266 0.69927 0.70451 0.70861 0.70961 0.71632 0.72206 0.72873 0.73407 0.74674 0.75380 0.75947 0.76191 0.76676 0.77213 0.77695 0.78387 0.79004 0.79520 0.79674 0.80098 0.81153 0.81530 0.82007 0.82209 0.82792 0.83977 0.84771 0.85111 0.85407 0.86636 0.87492 0.88600 0.89043 0.90109 0.90909 0.91547 0.92063 0.92759 0.93903 0.94290 0.94910 0.95058 0.96004 0.96415 0.96820 0.97361 0.97653 0.98472 0.99101 0.99426 1.00071 1.01472 1.01881 1.02247 1.03575 1.03802 1.04428 1.06246 1.07582 1.09673 1.10581 1.12587 1.12980 1.13853 1.14898 1.15265 1.17451 1.19792 1.21554 1.23543 1.24727 1.25853 1.27188 1.27551 1.62845 1.63848 1.65918 1.66922 1.67680 1.67870 1.70590 1.72142 1.73350 1.76352 1.80774 1.84383 5.81297 5.81690 5.82505 5.83739 5.83773 5.83837 5.83907 5.84055 5.84138 5.84649 5.84941 5.85812 5.86421 5.86587 5.86684 5.86784 5.86916 5.86929 5.87074 5.87097 5.87235 5.87352 5.87653 5.88671 5.88849 5.88897 5.92317 8.67859 8.74682 8.79306 8.81539 8.82338 8.84003 8.84384 8.84737 8.87789 22.15424 22.17926 22.22318 22.25728 22.42595 22.43669 22.44835 22.45703 22.50511 22.50757 22.50925 22.51233 22.51406 22.52066 22.52976 22.53489 22.61618 22.62399 22.64721 22.67413 22.68718 22.68980 22.69327 22.69498 41.44801 41.47361 41.47873 41.48182 41.48279 41.48690 41.50258 41.51385 41.52143 41.52930 41.54252 41.55493 217.56742 217.64450 217.69799 217.72388 217.73148 217.75262 217.75528 217.75938 217.79568</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">0.093791 0.092361 0.095992 0.093710 0.092065 0.097816 0.039983 0.101786 0.116123 -0.226840 -0.227636 -0.229916 -0.148241 -0.152203 -0.158010 -0.155743 -0.324789 -0.159465 -0.144992 -0.113204 -0.127068 0.557690 0.557328 0.554758 0.551083 -0.631395 0.239327 -0.624717 0.237707 -0.629672 0.235862 -0.622419 0.234495 0.576997 0.554023 -0.633063 0.240562 -0.611728 0.259358 -0.478461 0.157347 0.363003 -0.204107 0.348606 -0.267558 0.379455</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl Cl Cl Cl Cl Cl Cl Cl O O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.093791 0.092361 0.095992 0.093710 0.092065 0.097816 0.039983 0.101786 0.116123 -0.226840 -0.227636 -0.229916 -0.148241 -0.152203 -0.158010 -0.155743 0.054666 -0.159465 -0.144992 -0.113204 -0.127068 0.557690 0.557328 0.554758 0.551083 -0.631395 0.239327 -0.624717 0.237707 -0.629672 0.235862 -0.622419 0.234495 0.576997 0.554023 -0.633063 0.240562 -0.611728 0.259358 -0.478461 0.157347 0.363003 -0.204107 0.348606 -0.267558</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">5.34154994e-01 6.16955388e-01 -3.44986085e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.02445576e+03 -9.01351500e+00 3.84689094e+02 -7.04689585e+00 -2.54480446e+00 2.81541365e+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">-1.9438 -0.0014 0.0007 0.0020 0.7516 2.0696 8.8591 10.2799 13.0221</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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</module>
